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 1s97_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 I N 4.995 125.592 120.570 0.046 0.000 2.447 2 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 2 I C -0.961 175.247 176.117 0.151 0.000 1.023 2 I CA -1.060 60.301 61.300 0.101 0.000 1.083 2 I CB 1.991 40.007 38.000 0.027 0.000 1.245 2 I HN 0.392 nan 8.210 nan 0.000 0.434 3 V N 6.950 126.992 119.914 0.213 0.000 2.513 3 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 3 V C -0.309 175.933 176.094 0.248 0.000 1.035 3 V CA -0.661 61.778 62.300 0.231 0.000 0.889 3 V CB 2.439 34.421 31.823 0.265 0.000 0.988 3 V HN 0.524 nan 8.190 nan 0.000 0.440 4 L N 5.118 126.474 121.223 0.222 0.000 2.319 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 4 L C -1.321 175.658 176.870 0.183 0.000 1.005 4 L CA -0.476 54.468 54.840 0.173 0.000 0.828 4 L CB 1.156 43.270 42.059 0.092 0.000 1.227 4 L HN 0.648 nan 8.230 nan 0.000 0.415 5 F N 5.810 125.752 119.950 -0.013 0.000 2.415 5 F HA 0.605 5.132 4.527 -0.000 0.000 0.348 5 F C -0.841 174.853 175.800 -0.177 0.000 1.119 5 F CA -0.510 57.386 58.000 -0.174 0.000 1.069 5 F CB 1.468 40.344 39.000 -0.206 0.000 1.124 5 F HN 0.095 nan 8.300 nan 0.000 0.472 6 V N 5.596 124.950 119.914 -0.933 0.000 2.513 6 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 6 V C -1.023 174.402 176.094 -1.114 0.000 1.035 6 V CA -0.696 61.169 62.300 -0.726 0.000 0.889 6 V CB 1.702 33.308 31.823 -0.363 0.000 0.988 6 V HN 0.701 nan 8.190 nan 0.000 0.440 7 D N 3.823 123.799 120.400 -0.708 0.000 2.602 7 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 7 D C -0.905 175.247 176.300 -0.246 0.000 1.325 7 D CA -0.412 53.213 54.000 -0.625 0.000 0.952 7 D CB 1.263 41.812 40.800 -0.417 0.000 1.317 7 D HN 0.140 nan 8.370 nan 0.000 0.577 8 F N 1.653 121.395 119.950 -0.347 0.000 2.529 8 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 8 F C 1.324 177.047 175.800 -0.129 0.000 1.102 8 F CA -0.521 57.310 58.000 -0.281 0.000 1.271 8 F CB 0.154 38.834 39.000 -0.533 0.000 1.120 8 F HN 0.135 nan 8.300 nan 0.000 0.579 9 D N 2.767 123.238 120.400 0.117 0.000 2.351 9 D HA 0.039 4.679 4.640 -0.000 0.000 0.251 9 D C 0.407 176.707 176.300 0.001 0.000 1.137 9 D CA -0.047 54.044 54.000 0.152 0.000 0.879 9 D CB 0.279 41.196 40.800 0.195 0.000 1.181 9 D HN 0.650 nan 8.370 nan 0.000 0.448 10 Y N 0.306 120.725 120.300 0.200 0.000 2.922 10 Y HA -0.359 4.191 4.550 -0.000 0.000 0.220 10 Y C 0.776 176.729 175.900 0.089 0.000 1.086 10 Y CA -0.379 57.773 58.100 0.088 0.000 0.937 10 Y CB -2.290 36.228 38.460 0.097 0.000 1.125 10 Y HN 0.286 nan 8.280 nan 0.000 0.514 11 F N 1.298 121.125 119.950 -0.204 0.000 2.032 11 F HA -0.347 4.180 4.527 -0.000 0.000 0.297 11 F C 2.157 177.845 175.800 -0.186 0.000 1.125 11 F CA 2.200 60.081 58.000 -0.198 0.000 1.202 11 F CB -0.847 38.097 39.000 -0.094 0.000 0.958 11 F HN 0.373 nan 8.300 nan 0.000 0.491 12 Y N 0.111 120.125 120.300 -0.477 0.000 2.128 12 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 12 Y C 2.665 178.185 175.900 -0.633 0.000 1.154 12 Y CA 0.932 58.404 58.100 -1.048 0.000 1.149 12 Y CB -1.824 36.124 38.460 -0.852 0.000 0.976 12 Y HN 0.165 nan 8.280 nan 0.000 0.505 13 A N -0.387 122.384 122.820 -0.082 0.000 1.929 13 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 13 A C 2.274 179.898 177.584 0.066 0.000 1.176 13 A CA 1.535 53.610 52.037 0.063 0.000 0.628 13 A CB -0.788 18.340 19.000 0.213 0.000 0.816 13 A HN 0.528 nan 8.150 nan 0.000 0.444 14 Q N -0.184 119.555 119.800 -0.101 0.000 2.224 14 Q HA -0.095 4.244 4.340 -0.000 0.000 0.203 14 Q C 1.722 177.631 176.000 -0.152 0.000 0.970 14 Q CA 1.576 57.235 55.803 -0.240 0.000 0.865 14 Q CB -0.120 28.164 28.738 -0.756 0.000 0.922 14 Q HN 0.419 nan 8.270 nan 0.000 0.445 15 V N 1.091 120.865 119.914 -0.232 0.000 2.548 15 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 15 V C 2.141 178.232 176.094 -0.004 0.000 1.055 15 V CA 1.515 63.724 62.300 -0.151 0.000 1.065 15 V CB -0.369 31.328 31.823 -0.210 0.000 0.681 15 V HN 0.326 nan 8.190 nan 0.000 0.462 16 E N 0.853 121.075 120.200 0.037 0.000 2.077 16 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 16 E C 2.217 178.854 176.600 0.060 0.000 0.989 16 E CA 1.617 58.068 56.400 0.086 0.000 0.800 16 E CB -0.253 29.511 29.700 0.106 0.000 0.746 16 E HN 0.908 nan 8.360 nan 0.000 0.452 17 E N 0.425 120.663 120.200 0.063 0.000 2.482 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 17 E C 1.824 178.453 176.600 0.047 0.000 1.047 17 E CA 0.449 56.891 56.400 0.069 0.000 0.869 17 E CB 0.112 29.880 29.700 0.114 0.000 0.836 17 E HN -0.035 nan 8.360 nan 0.000 0.520 18 V N 1.217 121.147 119.914 0.026 0.000 2.599 18 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 18 V C 2.064 178.167 176.094 0.015 0.000 1.046 18 V CA 0.868 63.177 62.300 0.014 0.000 1.065 18 V CB -0.120 31.699 31.823 -0.006 0.000 0.703 18 V HN 0.358 nan 8.190 nan 0.000 0.464 19 L N 0.546 121.780 121.223 0.018 0.000 2.610 19 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 19 L C 0.704 177.586 176.870 0.021 0.000 1.149 19 L CA 0.570 55.420 54.840 0.017 0.000 0.872 19 L CB -0.205 41.864 42.059 0.016 0.000 0.992 19 L HN 0.400 nan 8.230 nan 0.000 0.447 20 N N -0.704 118.012 118.700 0.027 0.000 2.946 20 N HA 0.140 4.880 4.740 -0.000 0.000 0.213 20 N C -2.276 173.253 175.510 0.032 0.000 1.440 20 N CA -1.027 52.040 53.050 0.028 0.000 0.745 20 N CB 0.933 39.439 38.487 0.031 0.000 1.471 20 N HN -0.288 nan 8.380 nan 0.000 0.569 21 P HA -0.148 nan 4.420 nan 0.000 0.219 21 P C 1.111 178.430 177.300 0.032 0.000 1.144 21 P CA 1.348 64.468 63.100 0.032 0.000 0.806 21 P CB 0.179 31.894 31.700 0.025 0.000 0.771 22 S N -1.609 114.108 115.700 0.028 0.000 2.500 22 S HA -0.080 4.389 4.470 -0.000 0.000 0.239 22 S C 1.674 176.292 174.600 0.029 0.000 0.989 22 S CA 0.802 59.017 58.200 0.026 0.000 0.951 22 S CB -1.358 61.855 63.200 0.023 0.000 0.759 22 S HN 0.153 nan 8.310 nan 0.000 0.523 23 L N 0.204 121.448 121.223 0.035 0.000 2.341 23 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 23 L C 0.879 177.775 176.870 0.043 0.000 1.115 23 L CA 0.377 55.239 54.840 0.038 0.000 0.820 23 L CB -0.225 41.862 42.059 0.046 0.000 0.944 23 L HN 0.146 nan 8.230 nan 0.000 0.452 24 K N 0.562 120.991 120.400 0.049 0.000 2.472 24 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 24 K C 0.976 177.599 176.600 0.038 0.000 1.028 24 K CA 0.760 57.079 56.287 0.053 0.000 1.045 24 K CB 0.410 32.941 32.500 0.052 0.000 0.902 24 K HN 0.258 nan 8.250 nan 0.000 0.478 25 G N 2.099 110.920 108.800 0.035 0.000 2.313 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 25 G C -0.221 174.698 174.900 0.032 0.000 1.023 25 G CA -0.071 45.047 45.100 0.030 0.000 0.626 25 G HN 0.565 nan 8.290 nan 0.000 0.503 26 K N 1.345 121.761 120.400 0.027 0.000 2.185 26 K HA 0.658 4.978 4.320 -0.000 0.000 0.240 26 K C -3.100 173.507 176.600 0.012 0.000 0.983 26 K CA -2.133 54.168 56.287 0.023 0.000 0.873 26 K CB 2.761 35.267 32.500 0.010 0.000 1.118 26 K HN 0.160 nan 8.250 nan 0.000 0.441 27 P HA 0.083 nan 4.420 nan 0.000 0.276 27 P C -0.534 176.715 177.300 -0.084 0.000 1.243 27 P CA -0.343 62.748 63.100 -0.015 0.000 0.768 27 P CB 0.890 32.602 31.700 0.019 0.000 0.856 28 V N 4.872 124.739 119.914 -0.078 0.000 2.495 28 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 28 V C 0.244 176.266 176.094 -0.121 0.000 1.031 28 V CA -0.660 61.584 62.300 -0.093 0.000 0.871 28 V CB 2.244 34.065 31.823 -0.003 0.000 0.988 28 V HN 0.270 nan 8.190 nan 0.000 0.432 29 V N 5.412 125.201 119.914 -0.207 0.000 2.380 29 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 29 V C -0.148 175.919 176.094 -0.044 0.000 1.015 29 V CA -0.618 61.583 62.300 -0.165 0.000 0.834 29 V CB 1.765 33.388 31.823 -0.333 0.000 1.009 29 V HN 0.623 nan 8.190 nan 0.000 0.428 30 V N 4.179 124.104 119.914 0.019 0.000 2.508 30 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 30 V C 0.339 176.448 176.094 0.024 0.000 1.041 30 V CA -0.022 62.316 62.300 0.063 0.000 1.016 30 V CB 0.778 32.651 31.823 0.083 0.000 0.984 30 V HN 0.977 nan 8.190 nan 0.000 0.478 31 C N 4.217 123.501 119.300 -0.027 0.000 2.719 31 C HA 0.714 5.174 4.460 -0.000 0.000 0.327 31 C C 0.155 174.977 174.990 -0.281 0.000 1.238 31 C CA -0.809 58.058 59.018 -0.253 0.000 1.727 31 C CB 1.791 29.140 27.740 -0.651 0.000 2.256 31 C HN 0.569 nan 8.230 nan 0.000 0.489 32 V N 2.110 121.826 119.914 -0.331 0.000 2.266 32 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 32 V C -0.839 175.101 176.094 -0.257 0.000 1.032 32 V CA -0.071 62.122 62.300 -0.179 0.000 0.806 32 V CB -0.167 31.609 31.823 -0.078 0.000 1.052 32 V HN 0.689 nan 8.190 nan 0.000 0.449 33 F N 3.261 123.203 119.950 -0.014 0.000 2.494 33 F HA 0.132 4.659 4.527 -0.000 0.000 0.369 33 F C 1.898 177.651 175.800 -0.078 0.000 1.098 33 F CA 0.160 58.126 58.000 -0.056 0.000 1.154 33 F CB 1.129 40.106 39.000 -0.039 0.000 1.103 33 F HN 0.595 nan 8.300 nan 0.000 0.549 34 S N 1.614 117.310 115.700 -0.006 0.000 2.474 34 S HA 0.053 4.523 4.470 -0.000 0.000 0.235 34 S C 1.886 176.459 174.600 -0.045 0.000 0.997 34 S CA 0.437 58.604 58.200 -0.055 0.000 0.949 34 S CB -0.530 62.592 63.200 -0.129 0.000 0.766 34 S HN 1.200 nan 8.310 nan 0.000 0.517 35 G N 1.682 110.461 108.800 -0.034 0.000 2.162 35 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 35 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 35 G C 0.895 175.768 174.900 -0.045 0.000 0.976 35 G CA 0.419 45.508 45.100 -0.019 0.000 0.655 35 G HN 0.563 nan 8.290 nan 0.000 0.533 36 R N -0.813 119.595 120.500 -0.153 0.000 2.153 36 R HA 0.378 4.718 4.340 -0.000 0.000 0.218 36 R C 0.817 177.166 176.300 0.083 0.000 1.072 36 R CA 1.522 57.577 56.100 -0.074 0.000 0.990 36 R CB -0.039 30.181 30.300 -0.134 0.000 0.889 36 R HN 1.017 nan 8.270 nan 0.000 0.452 37 F N -4.061 115.914 119.950 0.042 0.000 2.793 37 F HA 0.236 4.763 4.527 -0.000 0.000 0.316 37 F C 0.367 176.192 175.800 0.041 0.000 1.147 37 F CA -1.402 56.616 58.000 0.031 0.000 0.930 37 F CB 0.590 39.603 39.000 0.021 0.000 1.277 37 F HN -0.358 nan 8.300 nan 0.000 0.443 38 E N 0.728 121.105 120.200 0.295 0.000 2.675 38 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 38 E C 0.355 177.041 176.600 0.142 0.000 0.956 38 E CA 2.713 59.215 56.400 0.169 0.000 1.237 38 E CB -0.413 29.394 29.700 0.179 0.000 1.217 38 E HN 0.803 nan 8.360 nan 0.000 0.503 39 D N 0.469 121.028 120.400 0.266 0.000 2.615 39 D HA 0.073 4.713 4.640 -0.000 0.000 0.236 39 D C -0.156 176.200 176.300 0.094 0.000 1.233 39 D CA 0.084 54.241 54.000 0.263 0.000 0.829 39 D CB 0.008 40.928 40.800 0.200 0.000 1.024 39 D HN 0.085 nan 8.370 nan 0.000 0.490 40 S N -0.224 115.252 115.700 -0.374 0.000 2.576 40 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 40 S C 0.743 175.170 174.600 -0.289 0.000 1.339 40 S CA 0.060 57.786 58.200 -0.790 0.000 1.039 40 S CB 2.003 64.193 63.200 -1.684 0.000 0.902 40 S HN 0.356 nan 8.310 nan 0.000 0.516 41 G N 0.281 108.944 108.800 -0.228 0.000 2.343 41 G HA2 0.528 4.488 3.960 -0.000 0.000 0.465 41 G HA3 0.528 4.488 3.960 -0.000 0.000 0.465 41 G C -0.811 173.997 174.900 -0.153 0.000 1.282 41 G CA -0.385 44.604 45.100 -0.185 0.000 0.996 41 G HN 1.664 nan 8.290 nan 0.000 0.521 42 A N -1.284 121.445 122.820 -0.152 0.000 2.430 42 A HA 0.903 5.223 4.320 -0.000 0.000 0.300 42 A C -0.140 177.379 177.584 -0.109 0.000 1.124 42 A CA -0.289 51.688 52.037 -0.099 0.000 0.766 42 A CB 1.790 20.757 19.000 -0.055 0.000 1.328 42 A HN 1.877 nan 8.150 nan 0.000 0.424 43 V N 1.371 121.254 119.914 -0.052 0.000 2.555 43 V HA 0.382 4.501 4.120 -0.000 0.000 0.286 43 V C 1.283 177.376 176.094 -0.001 0.000 1.044 43 V CA 0.803 63.089 62.300 -0.024 0.000 1.026 43 V CB 0.760 32.589 31.823 0.010 0.000 0.981 43 V HN 1.155 nan 8.190 nan 0.000 0.480 44 A N 4.359 127.194 122.820 0.025 0.000 1.901 44 A HA 0.346 4.665 4.320 -0.000 0.000 0.210 44 A C 0.942 178.593 177.584 0.112 0.000 1.208 44 A CA 0.763 52.861 52.037 0.102 0.000 0.644 44 A CB 0.283 19.380 19.000 0.161 0.000 0.863 44 A HN 0.716 nan 8.150 nan 0.000 0.454 45 T N -1.463 113.144 114.554 0.088 0.000 2.885 45 T HA 0.618 4.968 4.350 -0.000 0.000 0.322 45 T C -1.285 173.422 174.700 0.012 0.000 1.387 45 T CA 0.176 62.295 62.100 0.031 0.000 1.041 45 T CB 1.774 70.654 68.868 0.019 0.000 1.287 45 T HN 0.931 nan 8.240 nan 0.000 0.491 46 A N 2.522 125.326 122.820 -0.028 0.000 2.455 46 A HA 0.773 5.093 4.320 -0.000 0.000 0.300 46 A C -0.204 177.317 177.584 -0.106 0.000 1.040 46 A CA -1.042 50.962 52.037 -0.055 0.000 0.697 46 A CB 0.947 19.904 19.000 -0.072 0.000 1.265 46 A HN 0.888 nan 8.150 nan 0.000 0.407 47 N N 0.493 119.127 118.700 -0.109 0.000 2.288 47 N HA 0.095 4.835 4.740 -0.000 0.000 0.237 47 N C 0.281 175.581 175.510 -0.350 0.000 1.311 47 N CA 0.208 53.057 53.050 -0.335 0.000 0.909 47 N CB -0.110 38.179 38.487 -0.329 0.000 1.167 47 N HN 0.555 nan 8.380 nan 0.000 0.476 48 Y N -1.029 118.996 120.300 -0.459 0.000 2.333 48 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 48 Y C 1.917 177.715 175.900 -0.171 0.000 1.144 48 Y CA 1.249 59.194 58.100 -0.259 0.000 1.228 48 Y CB -0.298 38.011 38.460 -0.252 0.000 0.985 48 Y HN 0.612 nan 8.280 nan 0.000 0.542 49 E N 0.104 120.291 120.200 -0.022 0.000 2.031 49 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 49 E C 2.406 179.058 176.600 0.087 0.000 0.994 49 E CA 1.410 57.825 56.400 0.024 0.000 0.800 49 E CB -0.525 29.210 29.700 0.059 0.000 0.752 49 E HN 0.386 nan 8.360 nan 0.000 0.447 50 A N 0.865 123.732 122.820 0.079 0.000 2.015 50 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 50 A C 1.930 179.571 177.584 0.095 0.000 1.163 50 A CA 1.157 53.288 52.037 0.157 0.000 0.646 50 A CB -0.322 18.689 19.000 0.018 0.000 0.806 50 A HN 0.064 nan 8.150 nan 0.000 0.448 51 R N -0.183 120.287 120.500 -0.051 0.000 2.189 51 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 51 R C 1.825 178.067 176.300 -0.097 0.000 1.074 51 R CA 1.221 57.260 56.100 -0.101 0.000 0.991 51 R CB -0.178 29.982 30.300 -0.234 0.000 0.883 51 R HN 0.513 nan 8.270 nan 0.000 0.457 52 K N 0.021 120.317 120.400 -0.172 0.000 2.097 52 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 52 K C 1.261 177.644 176.600 -0.361 0.000 1.049 52 K CA 1.211 57.308 56.287 -0.316 0.000 0.933 52 K CB -0.051 32.147 32.500 -0.503 0.000 0.717 52 K HN 0.108 nan 8.250 nan 0.000 0.442 53 F N 0.071 120.011 119.950 -0.016 0.000 2.802 53 F HA 0.122 4.649 4.527 -0.000 0.000 0.300 53 F C 1.497 177.293 175.800 -0.005 0.000 1.168 53 F CA 0.672 58.669 58.000 -0.006 0.000 1.433 53 F CB 0.171 39.171 39.000 -0.000 0.000 1.115 53 F HN 0.219 nan 8.300 nan 0.000 0.582 54 G N -0.180 108.672 108.800 0.086 0.000 2.159 54 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 54 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 54 G C -0.022 174.910 174.900 0.053 0.000 0.986 54 G CA -0.046 45.086 45.100 0.053 0.000 0.651 54 G HN 0.109 nan 8.290 nan 0.000 0.523 55 V N 3.428 123.387 119.914 0.074 0.000 2.405 55 V HA 0.534 4.654 4.120 -0.000 0.000 0.264 55 V C 0.673 176.768 176.094 0.001 0.000 1.048 55 V CA 0.619 62.952 62.300 0.055 0.000 0.966 55 V CB 0.866 32.736 31.823 0.077 0.000 1.015 55 V HN 0.622 nan 8.190 nan 0.000 0.477 56 K N 4.039 124.435 120.400 -0.006 0.000 2.439 56 K HA 0.852 5.172 4.320 -0.000 0.000 0.260 56 K C -0.422 176.166 176.600 -0.020 0.000 1.032 56 K CA -0.873 55.393 56.287 -0.035 0.000 0.882 56 K CB 2.098 34.570 32.500 -0.047 0.000 1.420 56 K HN 0.453 nan 8.250 nan 0.000 0.455 57 A N -0.227 122.575 122.820 -0.030 0.000 2.531 57 A HA 0.425 4.745 4.320 -0.000 0.000 0.236 57 A C 1.205 178.784 177.584 -0.008 0.000 1.062 57 A CA 1.320 53.349 52.037 -0.013 0.000 0.760 57 A CB -1.058 17.931 19.000 -0.018 0.000 0.995 57 A HN 1.383 nan 8.150 nan 0.000 0.501 58 G N 1.008 109.807 108.800 -0.002 0.000 2.345 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 58 G C 0.514 175.412 174.900 -0.003 0.000 1.058 58 G CA 0.155 45.253 45.100 -0.003 0.000 0.632 58 G HN 1.909 nan 8.290 nan 0.000 0.508 59 I N 0.559 121.130 120.570 0.002 0.000 2.823 59 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 59 I C -2.225 173.895 176.117 0.005 0.000 1.091 59 I CA -2.119 59.186 61.300 0.008 0.000 1.365 59 I CB 0.777 38.788 38.000 0.018 0.000 1.427 59 I HN -0.037 nan 8.210 nan 0.000 0.583 60 P HA 0.168 nan 4.420 nan 0.000 0.268 60 P C 0.676 177.981 177.300 0.007 0.000 1.205 60 P CA 0.024 63.128 63.100 0.006 0.000 0.771 60 P CB 0.682 32.398 31.700 0.027 0.000 0.858 61 I N 2.436 122.992 120.570 -0.022 0.000 2.163 61 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 61 I C 2.229 178.333 176.117 -0.021 0.000 1.085 61 I CA 1.617 62.898 61.300 -0.031 0.000 1.347 61 I CB -0.741 37.195 38.000 -0.106 0.000 1.044 61 I HN 0.239 nan 8.210 nan 0.000 0.408 62 V N -0.791 119.134 119.914 0.019 0.000 2.332 62 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 62 V C 2.335 178.438 176.094 0.016 0.000 1.055 62 V CA 2.158 64.475 62.300 0.027 0.000 1.038 62 V CB -0.946 30.935 31.823 0.096 0.000 0.651 62 V HN 0.335 nan 8.190 nan 0.000 0.450 63 E N 1.092 121.310 120.200 0.030 0.000 2.110 63 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 63 E C 2.154 178.781 176.600 0.044 0.000 0.988 63 E CA 1.727 58.147 56.400 0.033 0.000 0.804 63 E CB -0.619 29.102 29.700 0.034 0.000 0.745 63 E HN 0.748 nan 8.360 nan 0.000 0.458 64 A N 0.690 123.546 122.820 0.060 0.000 1.854 64 A HA -0.157 4.162 4.320 -0.000 0.000 0.214 64 A C 1.980 179.640 177.584 0.125 0.000 1.192 64 A CA 1.558 53.670 52.037 0.125 0.000 0.611 64 A CB -0.394 18.741 19.000 0.226 0.000 0.832 64 A HN 0.127 nan 8.150 nan 0.000 0.442 65 K N -0.414 119.985 120.400 -0.002 0.000 2.362 65 K HA -0.186 4.133 4.320 -0.000 0.000 0.202 65 K C 2.009 178.605 176.600 -0.007 0.000 1.045 65 K CA 1.572 57.809 56.287 -0.083 0.000 0.936 65 K CB -0.092 32.259 32.500 -0.249 0.000 0.747 65 K HN 0.498 nan 8.250 nan 0.000 0.467 66 K N 1.320 121.726 120.400 0.009 0.000 2.044 66 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 66 K C 1.911 178.520 176.600 0.016 0.000 1.049 66 K CA 1.002 57.295 56.287 0.010 0.000 0.945 66 K CB 0.105 32.614 32.500 0.014 0.000 0.724 66 K HN 0.209 nan 8.250 nan 0.000 0.440 67 I N -1.922 118.668 120.570 0.033 0.000 3.578 67 I HA 0.138 4.308 4.170 -0.000 0.000 0.295 67 I C 0.475 176.584 176.117 -0.014 0.000 1.280 67 I CA 0.442 61.760 61.300 0.029 0.000 1.347 67 I CB 0.392 38.429 38.000 0.063 0.000 1.051 67 I HN -0.000 nan 8.210 nan 0.000 0.460 68 L N 2.556 123.781 121.223 0.002 0.000 2.685 68 L HA 0.311 4.651 4.340 -0.000 0.000 0.297 68 L C -1.752 175.158 176.870 0.066 0.000 1.367 68 L CA -0.613 54.193 54.840 -0.057 0.000 0.703 68 L CB 1.029 43.052 42.059 -0.059 0.000 1.039 68 L HN -0.084 nan 8.230 nan 0.000 0.529 69 P HA -0.179 nan 4.420 nan 0.000 0.222 69 P C 0.483 177.843 177.300 0.100 0.000 1.142 69 P CA 1.360 64.496 63.100 0.061 0.000 0.788 69 P CB -0.120 31.584 31.700 0.007 0.000 0.767 70 N N -1.388 117.344 118.700 0.053 0.000 2.230 70 N HA 0.267 5.007 4.740 -0.000 0.000 0.202 70 N C 0.529 176.067 175.510 0.047 0.000 1.119 70 N CA -0.486 52.590 53.050 0.043 0.000 0.851 70 N CB 0.270 38.747 38.487 -0.016 0.000 0.990 70 N HN -0.038 nan 8.380 nan 0.000 0.497 71 A N 0.936 123.800 122.820 0.074 0.000 2.272 71 A HA 0.431 4.751 4.320 -0.000 0.000 0.275 71 A C 0.232 177.744 177.584 -0.120 0.000 1.096 71 A CA -0.442 51.544 52.037 -0.086 0.000 0.822 71 A CB 0.766 19.619 19.000 -0.244 0.000 1.088 71 A HN 0.074 nan 8.150 nan 0.000 0.495 72 V N 0.975 120.761 119.914 -0.214 0.000 2.461 72 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 72 V C -1.016 174.888 176.094 -0.317 0.000 1.047 72 V CA 0.266 62.494 62.300 -0.120 0.000 0.955 72 V CB -0.162 31.634 31.823 -0.045 0.000 0.988 72 V HN 0.638 nan 8.190 nan 0.000 0.471 73 Y N 5.491 125.848 120.300 0.096 0.000 2.334 73 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 73 Y C 0.024 176.040 175.900 0.194 0.000 0.960 73 Y CA -0.496 57.692 58.100 0.146 0.000 1.164 73 Y CB 1.381 39.957 38.460 0.194 0.000 1.155 73 Y HN 0.433 nan 8.280 nan 0.000 0.478 74 L N 6.045 127.435 121.223 0.278 0.000 2.333 74 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 74 L C -2.452 174.625 176.870 0.345 0.000 1.010 74 L CA -2.371 52.627 54.840 0.264 0.000 0.818 74 L CB 2.500 44.657 42.059 0.163 0.000 1.306 74 L HN 0.358 nan 8.230 nan 0.000 0.430 75 P HA 0.133 nan 4.420 nan 0.000 0.284 75 P C -0.878 176.544 177.300 0.203 0.000 1.253 75 P CA -0.609 62.709 63.100 0.364 0.000 0.800 75 P CB 1.297 33.158 31.700 0.268 0.000 0.961 76 M N 3.779 123.471 119.600 0.153 0.000 2.228 76 M HA 0.107 4.587 4.480 -0.000 0.000 0.351 76 M C 0.387 176.700 176.300 0.021 0.000 1.233 76 M CA 0.478 55.856 55.300 0.129 0.000 1.129 76 M CB 0.229 32.863 32.600 0.056 0.000 1.604 76 M HN 0.238 nan 8.290 nan 0.000 0.457 77 R N 3.592 124.002 120.500 -0.151 0.000 2.983 77 R HA 0.102 4.442 4.340 -0.000 0.000 0.300 77 R C 0.640 176.400 176.300 -0.899 0.000 1.367 77 R CA -0.342 55.464 56.100 -0.490 0.000 1.564 77 R CB 0.393 30.390 30.300 -0.505 0.000 1.314 77 R HN 0.704 nan 8.270 nan 0.000 0.622 78 K N 1.705 121.866 120.400 -0.397 0.000 2.077 78 K HA -0.256 4.064 4.320 -0.000 0.000 0.213 78 K C 1.016 177.500 176.600 -0.192 0.000 1.051 78 K CA 2.252 58.417 56.287 -0.204 0.000 0.929 78 K CB 0.286 32.753 32.500 -0.056 0.000 0.715 78 K HN 0.270 nan 8.250 nan 0.000 0.451 79 E N -0.216 119.882 120.200 -0.171 0.000 2.160 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 79 E C 1.946 178.467 176.600 -0.133 0.000 0.991 79 E CA 1.500 57.844 56.400 -0.094 0.000 0.810 79 E CB -0.363 29.302 29.700 -0.059 0.000 0.742 79 E HN 0.191 nan 8.360 nan 0.000 0.466 80 V N 0.198 119.926 119.914 -0.310 0.000 2.407 80 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 80 V C 1.726 177.719 176.094 -0.169 0.000 1.041 80 V CA 1.451 63.583 62.300 -0.280 0.000 1.040 80 V CB -0.700 30.881 31.823 -0.403 0.000 0.671 80 V HN 0.208 nan 8.190 nan 0.000 0.455 81 Y N 0.546 120.826 120.300 -0.034 0.000 2.293 81 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 81 Y C 2.598 178.646 175.900 0.248 0.000 1.137 81 Y CA 1.161 59.262 58.100 0.002 0.000 1.202 81 Y CB -0.929 37.525 38.460 -0.010 0.000 0.990 81 Y HN 0.274 nan 8.280 nan 0.000 0.537 82 Q N 0.672 120.640 119.800 0.280 0.000 2.119 82 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 82 Q C 1.951 178.070 176.000 0.198 0.000 0.972 82 Q CA 1.718 57.675 55.803 0.255 0.000 0.847 82 Q CB -0.234 28.595 28.738 0.152 0.000 0.903 82 Q HN 0.561 nan 8.270 nan 0.000 0.433 83 Q N -0.989 118.888 119.800 0.128 0.000 2.079 83 Q HA -0.079 4.260 4.340 -0.000 0.000 0.200 83 Q C 2.089 178.163 176.000 0.124 0.000 0.974 83 Q CA 1.562 57.423 55.803 0.096 0.000 0.840 83 Q CB 0.079 28.845 28.738 0.047 0.000 0.898 83 Q HN 0.258 nan 8.270 nan 0.000 0.430 84 V N 0.429 120.441 119.914 0.163 0.000 2.343 84 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 84 V C 2.358 178.594 176.094 0.237 0.000 1.051 84 V CA 1.900 64.307 62.300 0.178 0.000 1.036 84 V CB -0.585 31.356 31.823 0.196 0.000 0.654 84 V HN 0.370 nan 8.190 nan 0.000 0.451 85 S N -0.319 115.622 115.700 0.401 0.000 2.368 85 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 85 S C 2.222 176.946 174.600 0.206 0.000 1.030 85 S CA 2.149 60.563 58.200 0.357 0.000 0.999 85 S CB -0.297 63.177 63.200 0.456 0.000 0.844 85 S HN 0.604 nan 8.310 nan 0.000 0.459 86 S N 1.366 117.166 115.700 0.167 0.000 2.368 86 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 86 S C 2.010 176.657 174.600 0.079 0.000 1.030 86 S CA 0.989 59.255 58.200 0.110 0.000 0.999 86 S CB -0.324 62.929 63.200 0.088 0.000 0.844 86 S HN 0.543 nan 8.310 nan 0.000 0.459 87 R N 0.602 121.142 120.500 0.067 0.000 2.081 87 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 87 R C 2.211 178.525 176.300 0.023 0.000 1.131 87 R CA 1.276 57.399 56.100 0.038 0.000 0.960 87 R CB -0.552 29.765 30.300 0.027 0.000 0.856 87 R HN 0.412 nan 8.270 nan 0.000 0.436 88 I N 0.554 121.125 120.570 0.003 0.000 2.202 88 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 88 I C 2.328 178.474 176.117 0.049 0.000 1.091 88 I CA 1.051 62.321 61.300 -0.051 0.000 1.368 88 I CB -0.226 37.590 38.000 -0.307 0.000 1.058 88 I HN 0.129 nan 8.210 nan 0.000 0.410 89 M N 0.267 119.933 119.600 0.111 0.000 2.279 89 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 89 M C 1.753 178.099 176.300 0.078 0.000 1.062 89 M CA 1.459 56.828 55.300 0.115 0.000 1.099 89 M CB -1.434 31.229 32.600 0.106 0.000 1.394 89 M HN 0.286 nan 8.290 nan 0.000 0.426 90 N N 0.393 119.129 118.700 0.060 0.000 2.396 90 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 90 N C 1.801 177.334 175.510 0.039 0.000 1.028 90 N CA 0.785 53.860 53.050 0.042 0.000 0.893 90 N CB -0.057 38.448 38.487 0.030 0.000 0.967 90 N HN 0.410 nan 8.380 nan 0.000 0.440 91 L N 0.186 121.442 121.223 0.055 0.000 2.131 91 L HA 0.009 4.349 4.340 -0.000 0.000 0.206 91 L C 2.069 179.034 176.870 0.158 0.000 1.087 91 L CA 0.612 55.498 54.840 0.077 0.000 0.767 91 L CB -0.356 41.755 42.059 0.087 0.000 0.917 91 L HN 0.081 nan 8.230 nan 0.000 0.441 92 L N -0.517 120.807 121.223 0.169 0.000 2.141 92 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 92 L C 2.702 179.681 176.870 0.181 0.000 1.094 92 L CA 0.963 55.939 54.840 0.225 0.000 0.763 92 L CB -0.469 41.665 42.059 0.124 0.000 0.908 92 L HN 0.204 nan 8.230 nan 0.000 0.437 93 R N 0.032 120.591 120.500 0.098 0.000 2.193 93 R HA -0.197 4.143 4.340 -0.000 0.000 0.229 93 R C 2.046 178.361 176.300 0.024 0.000 1.110 93 R CA 0.993 57.130 56.100 0.062 0.000 0.988 93 R CB 0.040 30.364 30.300 0.040 0.000 0.871 93 R HN 0.236 nan 8.270 nan 0.000 0.458 94 E N -0.818 119.367 120.200 -0.025 0.000 2.150 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 94 E C 0.849 177.293 176.600 -0.260 0.000 0.985 94 E CA 1.158 57.451 56.400 -0.177 0.000 0.814 94 E CB 0.033 29.546 29.700 -0.311 0.000 0.752 94 E HN 0.373 nan 8.360 nan 0.000 0.466 95 Y N -1.001 119.306 120.300 0.012 0.000 2.519 95 Y HA 0.272 4.822 4.550 -0.000 0.000 0.287 95 Y C 0.512 176.424 175.900 0.021 0.000 1.128 95 Y CA 0.542 58.650 58.100 0.014 0.000 1.282 95 Y CB 0.755 39.221 38.460 0.011 0.000 1.027 95 Y HN -0.160 nan 8.280 nan 0.000 0.551 96 S N -0.407 115.374 115.700 0.135 0.000 2.560 96 S HA 0.120 4.590 4.470 -0.000 0.000 0.283 96 S C 0.293 174.935 174.600 0.071 0.000 1.141 96 S CA -0.711 57.547 58.200 0.097 0.000 0.902 96 S CB 0.740 64.009 63.200 0.114 0.000 1.104 96 S HN 0.315 nan 8.310 nan 0.000 0.454 97 E N 3.360 123.591 120.200 0.051 0.000 2.285 97 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 97 E C -0.268 176.362 176.600 0.049 0.000 0.997 97 E CA 0.542 56.967 56.400 0.041 0.000 0.845 97 E CB -0.131 29.586 29.700 0.028 0.000 0.782 97 E HN 0.564 nan 8.360 nan 0.000 0.491 98 K N 1.363 121.798 120.400 0.058 0.000 2.150 98 K HA 0.373 4.693 4.320 -0.000 0.000 0.261 98 K C -0.452 176.199 176.600 0.085 0.000 1.127 98 K CA -0.161 56.164 56.287 0.063 0.000 0.989 98 K CB 0.420 32.956 32.500 0.060 0.000 1.475 98 K HN 0.143 nan 8.250 nan 0.000 0.391 99 I N 1.123 121.744 120.570 0.084 0.000 2.466 99 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 99 I C -1.091 175.092 176.117 0.110 0.000 1.026 99 I CA -0.606 60.756 61.300 0.103 0.000 1.078 99 I CB 1.651 39.703 38.000 0.088 0.000 1.249 99 I HN 0.464 nan 8.210 nan 0.000 0.429 100 E N 8.433 128.729 120.200 0.161 0.000 2.101 100 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 100 E C -1.096 175.620 176.600 0.194 0.000 0.897 100 E CA -0.655 55.851 56.400 0.176 0.000 0.744 100 E CB 1.001 30.826 29.700 0.207 0.000 1.140 100 E HN 0.587 nan 8.360 nan 0.000 0.419 101 I N 4.543 125.183 120.570 0.116 0.000 2.347 101 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 101 I C 1.150 177.324 176.117 0.095 0.000 1.090 101 I CA -0.059 61.284 61.300 0.071 0.000 1.314 101 I CB 1.151 39.177 38.000 0.044 0.000 1.423 101 I HN 0.643 nan 8.210 nan 0.000 0.503 102 A N 5.075 127.964 122.820 0.116 0.000 1.975 102 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 102 A C 1.017 178.639 177.584 0.063 0.000 1.170 102 A CA 1.195 53.322 52.037 0.150 0.000 0.656 102 A CB -0.003 19.172 19.000 0.291 0.000 0.821 102 A HN 0.761 nan 8.150 nan 0.000 0.449 103 S N -2.931 112.764 115.700 -0.009 0.000 2.694 103 S HA 0.340 4.809 4.470 -0.000 0.000 0.273 103 S C 0.471 175.029 174.600 -0.069 0.000 1.180 103 S CA 0.096 58.285 58.200 -0.018 0.000 0.864 103 S CB -0.165 63.023 63.200 -0.021 0.000 1.198 103 S HN 0.366 nan 8.310 nan 0.000 0.499 104 I N 1.271 121.837 120.570 -0.006 0.000 2.800 104 I HA -0.096 4.074 4.170 -0.000 0.000 0.266 104 I C 0.572 176.587 176.117 -0.170 0.000 1.249 104 I CA 2.170 63.499 61.300 0.049 0.000 1.458 104 I CB -0.216 37.941 38.000 0.261 0.000 1.093 104 I HN 0.777 nan 8.210 nan 0.000 0.466 105 D N -0.981 119.124 120.400 -0.492 0.000 2.672 105 D HA 0.136 4.776 4.640 -0.000 0.000 0.287 105 D C -0.273 175.162 176.300 -1.441 0.000 1.559 105 D CA -0.247 52.953 54.000 -1.333 0.000 0.796 105 D CB -0.139 40.095 40.800 -0.944 0.000 1.181 105 D HN 0.310 nan 8.370 nan 0.000 0.458 106 E N 0.023 119.718 120.200 -0.841 0.000 2.314 106 E HA 0.762 5.111 4.350 -0.000 0.000 0.272 106 E C -1.385 174.917 176.600 -0.496 0.000 0.884 106 E CA -1.227 54.746 56.400 -0.712 0.000 0.753 106 E CB 2.560 32.087 29.700 -0.289 0.000 1.213 106 E HN 0.217 nan 8.360 nan 0.000 0.432 107 A N 2.152 124.605 122.820 -0.612 0.000 2.547 107 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 107 A C -2.026 175.398 177.584 -0.266 0.000 1.056 107 A CA -0.631 51.239 52.037 -0.278 0.000 0.688 107 A CB 0.815 19.710 19.000 -0.176 0.000 1.282 107 A HN 0.539 nan 8.150 nan 0.000 0.400 108 Y N 0.841 121.228 120.300 0.145 0.000 2.341 108 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 108 Y C -0.343 175.628 175.900 0.117 0.000 1.014 108 Y CA -0.567 57.659 58.100 0.210 0.000 1.111 108 Y CB 1.833 40.419 38.460 0.210 0.000 1.194 108 Y HN 0.506 nan 8.280 nan 0.000 0.462 109 L N 3.718 125.088 121.223 0.246 0.000 2.356 109 L HA 0.321 4.661 4.340 -0.000 0.000 0.277 109 L C -0.627 176.343 176.870 0.167 0.000 0.996 109 L CA -0.588 54.353 54.840 0.168 0.000 0.822 109 L CB 1.489 43.618 42.059 0.116 0.000 1.256 109 L HN 0.548 nan 8.230 nan 0.000 0.413 110 D N 4.080 124.561 120.400 0.135 0.000 2.347 110 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 110 D C 0.467 176.824 176.300 0.095 0.000 1.149 110 D CA -0.152 53.915 54.000 0.112 0.000 0.850 110 D CB 0.903 41.753 40.800 0.083 0.000 1.061 110 D HN 0.536 nan 8.370 nan 0.000 0.487 111 I N 0.706 121.333 120.570 0.094 0.000 3.856 111 I HA 0.178 4.348 4.170 -0.000 0.000 0.330 111 I C 0.970 177.121 176.117 0.057 0.000 1.546 111 I CA -0.562 60.786 61.300 0.080 0.000 1.132 111 I CB 0.379 38.431 38.000 0.087 0.000 1.157 111 I HN -0.025 nan 8.210 nan 0.000 0.440 112 S N 1.065 116.793 115.700 0.047 0.000 2.400 112 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 112 S C 1.409 176.017 174.600 0.013 0.000 1.025 112 S CA 1.666 59.879 58.200 0.020 0.000 0.993 112 S CB -0.304 62.907 63.200 0.018 0.000 0.808 112 S HN 0.601 nan 8.310 nan 0.000 0.478 113 D N -0.065 120.350 120.400 0.025 0.000 2.349 113 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 113 D C 1.052 177.369 176.300 0.028 0.000 1.063 113 D CA 0.286 54.299 54.000 0.021 0.000 0.847 113 D CB 0.296 41.109 40.800 0.022 0.000 0.933 113 D HN 0.215 nan 8.370 nan 0.000 0.513 114 K N 0.167 120.589 120.400 0.038 0.000 2.367 114 K HA 0.123 4.443 4.320 -0.000 0.000 0.195 114 K C 0.852 177.477 176.600 0.042 0.000 1.060 114 K CA 0.244 56.559 56.287 0.048 0.000 1.022 114 K CB 1.472 34.016 32.500 0.073 0.000 0.894 114 K HN 0.070 nan 8.250 nan 0.000 0.540 115 V N -2.196 117.736 119.914 0.030 0.000 3.078 115 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 115 V C 0.470 176.561 176.094 -0.005 0.000 1.138 115 V CA -1.072 61.241 62.300 0.021 0.000 1.007 115 V CB 2.464 34.307 31.823 0.034 0.000 1.045 115 V HN -0.089 nan 8.190 nan 0.000 0.432 116 R N 0.819 121.314 120.500 -0.009 0.000 2.237 116 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 116 R C -0.317 175.944 176.300 -0.065 0.000 0.956 116 R CA 0.997 57.080 56.100 -0.029 0.000 1.029 116 R CB 0.172 30.464 30.300 -0.014 0.000 0.972 116 R HN 1.022 nan 8.270 nan 0.000 0.493 117 D N -3.552 116.807 120.400 -0.068 0.000 2.779 117 D HA -0.033 4.606 4.640 -0.000 0.000 0.331 117 D C -0.056 176.197 176.300 -0.079 0.000 1.331 117 D CA -0.755 53.170 54.000 -0.126 0.000 0.866 117 D CB -0.190 40.576 40.800 -0.056 0.000 1.409 117 D HN -0.273 nan 8.370 nan 0.000 0.486 118 Y N -0.142 120.179 120.300 0.035 0.000 2.421 118 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 118 Y C 2.529 178.473 175.900 0.074 0.000 1.136 118 Y CA 1.065 59.197 58.100 0.053 0.000 1.255 118 Y CB -0.240 38.240 38.460 0.032 0.000 0.991 118 Y HN 0.389 nan 8.280 nan 0.000 0.552 119 R N 0.519 121.129 120.500 0.183 0.000 2.066 119 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 119 R C 1.890 178.298 176.300 0.180 0.000 1.131 119 R CA 1.684 57.867 56.100 0.138 0.000 0.955 119 R CB -0.072 30.271 30.300 0.071 0.000 0.851 119 R HN 0.365 nan 8.270 nan 0.000 0.432 120 E N -0.157 120.119 120.200 0.127 0.000 2.106 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 120 E C 1.930 178.604 176.600 0.123 0.000 0.984 120 E CA 0.920 57.384 56.400 0.106 0.000 0.806 120 E CB -0.049 29.689 29.700 0.063 0.000 0.750 120 E HN 0.429 nan 8.360 nan 0.000 0.458 121 A N 0.930 123.842 122.820 0.153 0.000 1.908 121 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 121 A C 2.020 179.704 177.584 0.166 0.000 1.181 121 A CA 1.497 53.634 52.037 0.166 0.000 0.627 121 A CB -0.808 18.352 19.000 0.267 0.000 0.818 121 A HN 0.394 nan 8.150 nan 0.000 0.445 122 Y N 1.019 121.371 120.300 0.087 0.000 2.114 122 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 122 Y C 2.200 178.111 175.900 0.019 0.000 1.143 122 Y CA 2.253 60.381 58.100 0.048 0.000 1.135 122 Y CB -0.606 37.883 38.460 0.047 0.000 0.980 122 Y HN 0.458 nan 8.280 nan 0.000 0.499 123 N N -0.195 118.595 118.700 0.150 0.000 2.205 123 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 123 N C 1.652 177.131 175.510 -0.053 0.000 1.015 123 N CA 1.019 54.094 53.050 0.040 0.000 0.862 123 N CB -0.253 38.295 38.487 0.102 0.000 0.986 123 N HN 0.305 nan 8.380 nan 0.000 0.429 124 L N 0.891 122.093 121.223 -0.035 0.000 2.056 124 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 124 L C 2.186 178.942 176.870 -0.191 0.000 1.078 124 L CA 1.499 56.291 54.840 -0.080 0.000 0.749 124 L CB -0.974 41.069 42.059 -0.027 0.000 0.901 124 L HN 0.061 nan 8.230 nan 0.000 0.433 125 G N -0.359 108.330 108.800 -0.186 0.000 2.442 125 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 125 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 125 G C 1.614 176.345 174.900 -0.282 0.000 1.141 125 G CA 1.109 46.066 45.100 -0.237 0.000 0.763 125 G HN 0.429 nan 8.290 nan 0.000 0.554 126 L N -0.209 120.822 121.223 -0.319 0.000 2.056 126 L HA -0.025 4.314 4.340 -0.000 0.000 0.207 126 L C 2.931 179.696 176.870 -0.174 0.000 1.078 126 L CA 0.911 55.593 54.840 -0.262 0.000 0.749 126 L CB -0.288 41.624 42.059 -0.244 0.000 0.901 126 L HN 0.143 nan 8.230 nan 0.000 0.433 127 E N 0.657 120.761 120.200 -0.161 0.000 2.058 127 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 127 E C 2.246 178.732 176.600 -0.189 0.000 0.997 127 E CA 1.439 57.766 56.400 -0.121 0.000 0.801 127 E CB -0.141 29.509 29.700 -0.083 0.000 0.746 127 E HN 0.469 nan 8.360 nan 0.000 0.450 128 I N 0.736 121.092 120.570 -0.358 0.000 2.226 128 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 128 I C 2.389 178.386 176.117 -0.201 0.000 1.100 128 I CA 1.222 62.271 61.300 -0.418 0.000 1.374 128 I CB -0.208 37.489 38.000 -0.505 0.000 1.057 128 I HN 0.048 nan 8.210 nan 0.000 0.413 129 K N 0.743 121.040 120.400 -0.172 0.000 2.057 129 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 129 K C 1.777 178.326 176.600 -0.086 0.000 1.050 129 K CA 1.652 57.867 56.287 -0.120 0.000 0.935 129 K CB -0.343 32.084 32.500 -0.121 0.000 0.715 129 K HN 0.443 nan 8.250 nan 0.000 0.439 130 N N 0.816 119.469 118.700 -0.077 0.000 2.120 130 N HA -0.177 4.562 4.740 -0.000 0.000 0.188 130 N C 1.801 177.296 175.510 -0.024 0.000 1.024 130 N CA 0.844 53.868 53.050 -0.044 0.000 0.852 130 N CB -0.001 38.466 38.487 -0.034 0.000 1.003 130 N HN 0.024 nan 8.380 nan 0.000 0.424 131 K N 1.725 122.118 120.400 -0.011 0.000 2.002 131 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 131 K C 1.694 178.297 176.600 0.005 0.000 1.048 131 K CA 1.128 57.434 56.287 0.031 0.000 0.930 131 K CB -0.281 32.290 32.500 0.118 0.000 0.714 131 K HN 0.122 nan 8.250 nan 0.000 0.438 132 I N 0.444 120.999 120.570 -0.024 0.000 2.361 132 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 132 I C 2.011 178.090 176.117 -0.064 0.000 1.133 132 I CA 0.529 61.794 61.300 -0.058 0.000 1.413 132 I CB -0.195 37.743 38.000 -0.103 0.000 1.073 132 I HN 0.183 nan 8.210 nan 0.000 0.424 133 L N 0.813 122.005 121.223 -0.053 0.000 2.109 133 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 133 L C 2.367 179.220 176.870 -0.028 0.000 1.086 133 L CA 1.787 56.601 54.840 -0.044 0.000 0.760 133 L CB -0.627 41.409 42.059 -0.038 0.000 0.910 133 L HN 0.216 nan 8.230 nan 0.000 0.437 134 E N -1.085 119.104 120.200 -0.020 0.000 2.107 134 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 134 E C 1.751 178.346 176.600 -0.009 0.000 0.982 134 E CA 0.728 57.123 56.400 -0.010 0.000 0.809 134 E CB 0.189 29.888 29.700 -0.001 0.000 0.756 134 E HN 0.326 nan 8.360 nan 0.000 0.459 135 K N -0.029 120.364 120.400 -0.012 0.000 2.166 135 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 135 K C 1.218 177.807 176.600 -0.019 0.000 1.052 135 K CA 0.742 57.022 56.287 -0.011 0.000 0.969 135 K CB 0.418 32.914 32.500 -0.007 0.000 0.761 135 K HN 0.106 nan 8.250 nan 0.000 0.459 136 E N 0.230 120.410 120.200 -0.033 0.000 2.641 136 E HA 0.070 4.420 4.350 -0.000 0.000 0.224 136 E C -0.451 176.126 176.600 -0.037 0.000 0.951 136 E CA -0.119 56.259 56.400 -0.037 0.000 1.102 136 E CB 0.806 30.470 29.700 -0.060 0.000 1.091 136 E HN -0.032 nan 8.360 nan 0.000 0.507 137 K N 0.616 120.995 120.400 -0.034 0.000 3.077 137 K HA -0.179 4.141 4.320 -0.000 0.000 0.264 137 K C -0.178 176.399 176.600 -0.039 0.000 1.008 137 K CA 0.661 56.931 56.287 -0.027 0.000 0.740 137 K CB -1.978 30.514 32.500 -0.014 0.000 1.273 137 K HN 0.326 nan 8.250 nan 0.000 0.477 138 I N 0.897 121.428 120.570 -0.065 0.000 2.465 138 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 138 I C 0.886 176.948 176.117 -0.093 0.000 1.014 138 I CA -0.765 60.482 61.300 -0.088 0.000 1.093 138 I CB 2.096 40.022 38.000 -0.123 0.000 1.267 138 I HN 0.120 nan 8.210 nan 0.000 0.431 139 T N 4.174 118.684 114.554 -0.074 0.000 2.909 139 T HA 0.722 5.072 4.350 -0.000 0.000 0.286 139 T C -0.271 174.406 174.700 -0.039 0.000 1.002 139 T CA -0.518 61.552 62.100 -0.049 0.000 1.074 139 T CB 1.650 70.511 68.868 -0.013 0.000 0.984 139 T HN 0.472 nan 8.240 nan 0.000 0.495 140 V N -0.457 119.440 119.914 -0.029 0.000 3.160 140 V HA 0.876 4.995 4.120 -0.000 0.000 0.310 140 V C -0.513 175.567 176.094 -0.025 0.000 1.181 140 V CA -0.946 61.356 62.300 0.004 0.000 1.047 140 V CB 1.733 33.575 31.823 0.032 0.000 1.068 140 V HN 1.025 nan 8.190 nan 0.000 0.441 141 T N 1.422 115.955 114.554 -0.035 0.000 2.829 141 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 141 T C -0.653 174.000 174.700 -0.078 0.000 0.999 141 T CA -0.360 61.718 62.100 -0.038 0.000 0.983 141 T CB 1.555 70.426 68.868 0.005 0.000 0.968 141 T HN 0.767 nan 8.240 nan 0.000 0.446 142 V N 2.309 122.189 119.914 -0.058 0.000 2.459 142 V HA 0.777 4.897 4.120 -0.000 0.000 0.295 142 V C 0.563 176.678 176.094 0.035 0.000 1.029 142 V CA -0.690 61.577 62.300 -0.055 0.000 0.874 142 V CB 1.797 33.564 31.823 -0.093 0.000 0.985 142 V HN 1.035 nan 8.190 nan 0.000 0.438 143 G N 4.751 113.621 108.800 0.117 0.000 2.478 143 G HA2 0.766 4.726 3.960 -0.000 0.000 0.317 143 G HA3 0.766 4.726 3.960 -0.000 0.000 0.317 143 G C -1.076 173.927 174.900 0.173 0.000 1.259 143 G CA -0.433 44.771 45.100 0.173 0.000 0.933 143 G HN 0.593 nan 8.290 nan 0.000 0.478 144 I N 1.584 122.230 120.570 0.127 0.000 2.466 144 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 144 I C 0.050 176.214 176.117 0.079 0.000 1.026 144 I CA -0.470 60.916 61.300 0.143 0.000 1.078 144 I CB 2.230 40.319 38.000 0.150 0.000 1.249 144 I HN 0.569 nan 8.210 nan 0.000 0.429 145 S N 3.425 119.242 115.700 0.195 0.000 2.755 145 S HA 0.270 4.740 4.470 -0.000 0.000 0.286 145 S C 0.161 174.970 174.600 0.348 0.000 1.207 145 S CA -0.674 57.631 58.200 0.175 0.000 0.892 145 S CB 1.278 64.573 63.200 0.158 0.000 1.240 145 S HN 0.740 nan 8.310 nan 0.000 0.525 146 K N 0.457 121.039 120.400 0.303 0.000 2.432 146 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 146 K C 0.130 176.871 176.600 0.235 0.000 1.038 146 K CA 0.845 57.287 56.287 0.258 0.000 0.986 146 K CB -0.544 32.069 32.500 0.188 0.000 0.782 146 K HN 0.512 nan 8.250 nan 0.000 0.485 147 N N -0.841 118.032 118.700 0.288 0.000 2.927 147 N HA 0.136 4.876 4.740 -0.000 0.000 0.248 147 N C -0.382 175.288 175.510 0.266 0.000 1.443 147 N CA -1.047 52.177 53.050 0.290 0.000 0.870 147 N CB 1.108 39.841 38.487 0.410 0.000 1.444 147 N HN -0.262 nan 8.380 nan 0.000 0.519 148 K N -0.378 120.148 120.400 0.210 0.000 2.020 148 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 148 K C 1.398 178.024 176.600 0.042 0.000 1.050 148 K CA 1.997 58.332 56.287 0.079 0.000 0.929 148 K CB -0.518 31.788 32.500 -0.325 0.000 0.714 148 K HN 0.348 nan 8.250 nan 0.000 0.443 149 V N 0.855 120.711 119.914 -0.098 0.000 2.255 149 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 149 V C 2.074 177.987 176.094 -0.302 0.000 1.051 149 V CA 1.871 63.980 62.300 -0.317 0.000 1.018 149 V CB -0.551 30.872 31.823 -0.666 0.000 0.641 149 V HN 0.174 nan 8.190 nan 0.000 0.445 150 F N 0.427 120.338 119.950 -0.064 0.000 2.407 150 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 150 F C 2.301 178.093 175.800 -0.013 0.000 1.097 150 F CA 0.890 58.864 58.000 -0.044 0.000 1.422 150 F CB -0.848 38.137 39.000 -0.025 0.000 1.067 150 F HN 0.076 nan 8.300 nan 0.000 0.539 151 A N -0.194 122.736 122.820 0.183 0.000 1.930 151 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 151 A C 2.283 179.897 177.584 0.051 0.000 1.175 151 A CA 1.613 53.753 52.037 0.172 0.000 0.627 151 A CB -0.572 18.589 19.000 0.268 0.000 0.815 151 A HN 0.316 nan 8.150 nan 0.000 0.443 152 K N -0.210 120.078 120.400 -0.187 0.000 2.001 152 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 152 K C 1.831 178.350 176.600 -0.136 0.000 1.048 152 K CA 1.501 57.492 56.287 -0.493 0.000 0.932 152 K CB -0.334 31.809 32.500 -0.596 0.000 0.715 152 K HN 0.460 nan 8.250 nan 0.000 0.437 153 I N 1.308 121.824 120.570 -0.091 0.000 2.194 153 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 153 I C 2.480 178.622 176.117 0.042 0.000 1.093 153 I CA 1.350 62.636 61.300 -0.023 0.000 1.355 153 I CB -0.456 37.538 38.000 -0.010 0.000 1.046 153 I HN 0.286 nan 8.210 nan 0.000 0.413 154 A N 0.714 123.579 122.820 0.076 0.000 1.948 154 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 154 A C 2.515 180.153 177.584 0.089 0.000 1.177 154 A CA 2.183 54.269 52.037 0.083 0.000 0.636 154 A CB -0.838 18.217 19.000 0.090 0.000 0.815 154 A HN 0.482 nan 8.150 nan 0.000 0.449 155 A N -0.367 122.530 122.820 0.129 0.000 1.929 155 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 155 A C 1.736 179.386 177.584 0.110 0.000 1.176 155 A CA 1.575 53.704 52.037 0.153 0.000 0.628 155 A CB -0.445 18.744 19.000 0.315 0.000 0.816 155 A HN 0.473 nan 8.150 nan 0.000 0.444 156 D N -0.147 120.304 120.400 0.086 0.000 2.144 156 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 156 D C 1.925 178.261 176.300 0.059 0.000 0.984 156 D CA 1.409 55.449 54.000 0.067 0.000 0.834 156 D CB -0.287 40.533 40.800 0.035 0.000 0.955 156 D HN 0.514 nan 8.370 nan 0.000 0.465 157 M N 0.188 119.819 119.600 0.051 0.000 2.254 157 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 157 M C 2.130 178.453 176.300 0.038 0.000 1.066 157 M CA 1.031 56.355 55.300 0.040 0.000 1.123 157 M CB 0.108 32.729 32.600 0.034 0.000 1.388 157 M HN -0.066 nan 8.290 nan 0.000 0.425 158 A N -0.215 122.631 122.820 0.045 0.000 2.132 158 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 158 A C 0.935 178.533 177.584 0.023 0.000 1.154 158 A CA 0.056 52.113 52.037 0.033 0.000 0.753 158 A CB -0.193 18.831 19.000 0.039 0.000 0.826 158 A HN 0.262 nan 8.150 nan 0.000 0.469 159 K N 1.307 121.736 120.400 0.047 0.000 2.524 159 K HA 0.088 4.408 4.320 -0.000 0.000 0.279 159 K C -2.222 174.370 176.600 -0.014 0.000 0.993 159 K CA -0.586 55.736 56.287 0.058 0.000 1.030 159 K CB 0.423 33.007 32.500 0.140 0.000 0.891 159 K HN 0.306 nan 8.250 nan 0.000 0.488 160 P HA 0.091 nan 4.420 nan 0.000 0.292 160 P C -1.033 176.210 177.300 -0.096 0.000 1.304 160 P CA -0.607 62.415 63.100 -0.131 0.000 0.848 160 P CB 0.514 31.944 31.700 -0.450 0.000 1.260 161 N N -1.554 117.123 118.700 -0.038 0.000 2.708 161 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 161 N C 0.210 175.698 175.510 -0.038 0.000 1.017 161 N CA 0.232 53.261 53.050 -0.034 0.000 0.742 161 N CB -0.997 37.468 38.487 -0.038 0.000 0.943 161 N HN 0.682 nan 8.380 nan 0.000 0.539 162 G N 0.121 108.905 108.800 -0.027 0.000 3.016 162 G HA2 0.791 4.750 3.960 -0.000 0.000 0.270 162 G HA3 0.791 4.750 3.960 -0.000 0.000 0.270 162 G C -0.857 174.030 174.900 -0.020 0.000 1.352 162 G CA -0.515 44.575 45.100 -0.016 0.000 1.060 162 G HN 0.342 nan 8.290 nan 0.000 0.538 163 I N -0.824 119.750 120.570 0.006 0.000 2.715 163 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 163 I C -1.860 174.316 176.117 0.097 0.000 1.371 163 I CA -0.806 60.495 61.300 0.003 0.000 1.056 163 I CB 2.025 39.951 38.000 -0.122 0.000 1.339 163 I HN 0.406 nan 8.210 nan 0.000 0.425 164 K N 5.870 126.327 120.400 0.096 0.000 2.477 164 K HA 0.686 5.006 4.320 -0.000 0.000 0.255 164 K C -2.050 174.594 176.600 0.073 0.000 0.952 164 K CA -0.567 55.779 56.287 0.098 0.000 0.826 164 K CB 2.758 35.291 32.500 0.056 0.000 1.331 164 K HN 0.428 nan 8.250 nan 0.000 0.437 165 V N 4.463 124.384 119.914 0.011 0.000 2.540 165 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 165 V C -0.048 175.919 176.094 -0.212 0.000 1.035 165 V CA -0.744 61.479 62.300 -0.129 0.000 0.873 165 V CB 1.708 33.427 31.823 -0.173 0.000 0.992 165 V HN 0.613 nan 8.190 nan 0.000 0.428 166 I N 4.786 125.186 120.570 -0.283 0.000 2.503 166 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 166 I C 0.064 175.953 176.117 -0.380 0.000 1.078 166 I CA -0.618 60.535 61.300 -0.246 0.000 1.184 166 I CB 0.932 38.855 38.000 -0.129 0.000 1.353 166 I HN 0.780 nan 8.210 nan 0.000 0.490 167 D N 2.194 122.358 120.400 -0.393 0.000 2.352 167 D HA -0.051 4.588 4.640 -0.000 0.000 0.238 167 D C 0.717 176.957 176.300 -0.099 0.000 1.286 167 D CA -0.187 53.655 54.000 -0.263 0.000 0.923 167 D CB 0.807 41.553 40.800 -0.089 0.000 1.146 167 D HN 0.262 nan 8.370 nan 0.000 0.471 168 D N -0.700 119.728 120.400 0.046 0.000 2.203 168 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 168 D C 1.520 177.773 176.300 -0.079 0.000 0.997 168 D CA 1.179 55.170 54.000 -0.015 0.000 0.863 168 D CB 0.049 40.869 40.800 0.034 0.000 0.928 168 D HN 0.378 nan 8.370 nan 0.000 0.458 169 E N 0.311 120.471 120.200 -0.067 0.000 2.076 169 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 169 E C 1.974 178.509 176.600 -0.108 0.000 0.979 169 E CA 0.427 56.782 56.400 -0.074 0.000 0.807 169 E CB -0.166 29.504 29.700 -0.050 0.000 0.761 169 E HN 0.344 nan 8.360 nan 0.000 0.454 170 E N 0.750 120.872 120.200 -0.130 0.000 2.153 170 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 170 E C 2.160 178.628 176.600 -0.220 0.000 0.988 170 E CA 0.499 56.812 56.400 -0.146 0.000 0.811 170 E CB 0.089 29.699 29.700 -0.149 0.000 0.746 170 E HN 0.055 nan 8.360 nan 0.000 0.466 171 V N 1.393 121.110 119.914 -0.329 0.000 2.229 171 V HA -0.255 3.865 4.120 -0.000 0.000 0.243 171 V C 2.243 178.134 176.094 -0.338 0.000 1.042 171 V CA 1.843 63.790 62.300 -0.588 0.000 1.000 171 V CB -0.410 31.024 31.823 -0.648 0.000 0.637 171 V HN 0.202 nan 8.190 nan 0.000 0.446 172 K N -0.387 119.889 120.400 -0.205 0.000 2.218 172 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 172 K C 2.384 178.934 176.600 -0.084 0.000 1.046 172 K CA 0.978 57.197 56.287 -0.112 0.000 0.933 172 K CB -0.205 32.248 32.500 -0.078 0.000 0.728 172 K HN 0.159 nan 8.250 nan 0.000 0.454 173 R N 1.504 121.946 120.500 -0.096 0.000 2.055 173 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 173 R C 2.120 178.395 176.300 -0.042 0.000 1.143 173 R CA 1.357 57.419 56.100 -0.063 0.000 0.945 173 R CB -0.716 29.545 30.300 -0.066 0.000 0.841 173 R HN 0.202 nan 8.270 nan 0.000 0.429 174 L N 0.524 121.719 121.223 -0.046 0.000 2.141 174 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 174 L C 2.444 179.349 176.870 0.059 0.000 1.094 174 L CA 0.818 55.673 54.840 0.024 0.000 0.763 174 L CB -0.366 41.749 42.059 0.093 0.000 0.908 174 L HN 0.154 nan 8.230 nan 0.000 0.437 175 I N 0.425 121.021 120.570 0.043 0.000 2.423 175 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 175 I C 2.237 178.364 176.117 0.017 0.000 1.151 175 I CA 1.440 62.778 61.300 0.062 0.000 1.421 175 I CB -0.222 37.798 38.000 0.034 0.000 1.079 175 I HN 0.448 nan 8.210 nan 0.000 0.431 176 R N -0.544 119.957 120.500 0.001 0.000 2.509 176 R HA 0.196 4.536 4.340 -0.000 0.000 0.297 176 R C 1.329 177.625 176.300 -0.007 0.000 0.951 176 R CA -0.009 56.087 56.100 -0.007 0.000 1.103 176 R CB 0.192 30.484 30.300 -0.014 0.000 1.283 176 R HN 0.142 nan 8.270 nan 0.000 0.534 177 E N 0.748 120.947 120.200 -0.001 0.000 2.606 177 E HA 0.140 4.490 4.350 -0.000 0.000 0.224 177 E C -0.657 175.945 176.600 0.004 0.000 0.930 177 E CA -0.221 56.178 56.400 -0.003 0.000 1.125 177 E CB 0.778 30.473 29.700 -0.007 0.000 1.123 177 E HN 0.148 nan 8.360 nan 0.000 0.522 178 L N 2.564 123.795 121.223 0.014 0.000 2.312 178 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 178 L C -0.215 176.654 176.870 -0.001 0.000 1.070 178 L CA -0.267 54.582 54.840 0.016 0.000 0.805 178 L CB 1.288 43.374 42.059 0.045 0.000 1.174 178 L HN -0.194 nan 8.230 nan 0.000 0.434 179 D N 4.545 124.942 120.400 -0.005 0.000 2.359 179 D HA -0.101 4.539 4.640 -0.000 0.000 0.273 179 D C 1.425 177.712 176.300 -0.022 0.000 1.362 179 D CA 0.534 54.527 54.000 -0.013 0.000 1.010 179 D CB 0.084 40.877 40.800 -0.010 0.000 1.090 179 D HN 0.657 nan 8.370 nan 0.000 0.521 180 I N 2.982 123.536 120.570 -0.028 0.000 2.874 180 I HA -0.317 3.853 4.170 -0.000 0.000 0.271 180 I C 1.690 177.786 176.117 -0.036 0.000 1.263 180 I CA 0.958 62.233 61.300 -0.041 0.000 1.443 180 I CB 0.185 38.161 38.000 -0.041 0.000 1.100 180 I HN 0.482 nan 8.210 nan 0.000 0.480 181 A N -0.816 121.987 122.820 -0.027 0.000 2.178 181 A HA -0.071 4.249 4.320 -0.000 0.000 0.211 181 A C 1.547 179.114 177.584 -0.028 0.000 1.157 181 A CA 0.935 52.958 52.037 -0.023 0.000 0.780 181 A CB -0.230 18.760 19.000 -0.018 0.000 0.828 181 A HN 0.391 nan 8.150 nan 0.000 0.476 182 D N -0.655 119.725 120.400 -0.034 0.000 2.350 182 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 182 D C 0.208 176.470 176.300 -0.064 0.000 1.031 182 D CA 0.191 54.168 54.000 -0.038 0.000 0.861 182 D CB 0.239 41.022 40.800 -0.028 0.000 0.926 182 D HN 0.163 nan 8.370 nan 0.000 0.520 183 V N 3.657 123.523 119.914 -0.079 0.000 2.529 183 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 183 V C -1.854 174.200 176.094 -0.066 0.000 1.028 183 V CA -1.359 60.867 62.300 -0.123 0.000 1.074 183 V CB 0.164 31.901 31.823 -0.143 0.000 0.958 183 V HN 0.067 nan 8.190 nan 0.000 0.481 184 P HA 0.127 nan 4.420 nan 0.000 0.265 184 P C 0.883 178.164 177.300 -0.031 0.000 1.193 184 P CA 1.211 64.273 63.100 -0.063 0.000 0.765 184 P CB 0.887 32.529 31.700 -0.097 0.000 0.823 185 G N 2.501 111.260 108.800 -0.069 0.000 2.195 185 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.224 185 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.224 185 G C -0.008 174.851 174.900 -0.068 0.000 0.990 185 G CA -0.411 44.616 45.100 -0.121 0.000 0.639 185 G HN 0.503 nan 8.290 nan 0.000 0.514 186 I N 2.625 123.182 120.570 -0.022 0.000 2.388 186 I HA 0.521 4.691 4.170 -0.000 0.000 0.281 186 I C 1.168 177.272 176.117 -0.020 0.000 1.046 186 I CA -0.355 60.939 61.300 -0.010 0.000 1.187 186 I CB 0.216 38.222 38.000 0.009 0.000 1.351 186 I HN 0.161 nan 8.210 nan 0.000 0.472 187 G N 4.346 113.131 108.800 -0.024 0.000 2.537 187 G HA2 0.205 4.164 3.960 -0.000 0.000 0.297 187 G HA3 0.205 4.164 3.960 -0.000 0.000 0.297 187 G C 0.704 175.594 174.900 -0.017 0.000 1.310 187 G CA -0.373 44.714 45.100 -0.022 0.000 1.027 187 G HN 0.522 nan 8.290 nan 0.000 0.505 188 N N -0.553 118.138 118.700 -0.015 0.000 2.205 188 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 188 N C 2.096 177.599 175.510 -0.011 0.000 1.015 188 N CA 0.688 53.730 53.050 -0.012 0.000 0.862 188 N CB -0.021 38.460 38.487 -0.011 0.000 0.986 188 N HN 0.308 nan 8.380 nan 0.000 0.429 189 I N 0.549 121.111 120.570 -0.012 0.000 2.226 189 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 189 I C 1.503 177.614 176.117 -0.009 0.000 1.100 189 I CA 1.427 62.720 61.300 -0.011 0.000 1.374 189 I CB -1.405 36.588 38.000 -0.013 0.000 1.057 189 I HN 0.202 nan 8.210 nan 0.000 0.413 190 T N 0.558 115.105 114.554 -0.010 0.000 3.067 190 T HA 0.157 4.507 4.350 -0.000 0.000 0.261 190 T C 1.922 176.619 174.700 -0.006 0.000 1.110 190 T CA 0.846 62.943 62.100 -0.006 0.000 1.113 190 T CB 0.055 68.919 68.868 -0.006 0.000 0.917 190 T HN 0.365 nan 8.240 nan 0.000 0.499 191 A N 1.943 124.758 122.820 -0.008 0.000 1.844 191 A HA 0.091 4.411 4.320 -0.000 0.000 0.212 191 A C 2.210 179.789 177.584 -0.008 0.000 1.221 191 A CA 1.136 53.167 52.037 -0.009 0.000 0.607 191 A CB -0.658 18.335 19.000 -0.011 0.000 0.878 191 A HN 0.363 nan 8.150 nan 0.000 0.451 192 E N 0.320 120.516 120.200 -0.007 0.000 2.160 192 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 192 E C 1.914 178.511 176.600 -0.005 0.000 0.991 192 E CA 2.215 58.611 56.400 -0.006 0.000 0.810 192 E CB -0.347 29.349 29.700 -0.006 0.000 0.742 192 E HN 0.520 nan 8.360 nan 0.000 0.466 193 K N -0.480 119.917 120.400 -0.004 0.000 2.459 193 K HA 0.295 4.615 4.320 -0.000 0.000 0.193 193 K C 2.010 178.609 176.600 -0.002 0.000 1.030 193 K CA 1.085 57.370 56.287 -0.002 0.000 1.026 193 K CB -1.039 31.460 32.500 -0.001 0.000 0.809 193 K HN 0.252 nan 8.250 nan 0.000 0.504 194 L N 0.322 121.543 121.223 -0.004 0.000 2.221 194 L HA 0.254 4.594 4.340 -0.000 0.000 0.202 194 L C 2.506 179.372 176.870 -0.006 0.000 1.074 194 L CA 1.682 56.519 54.840 -0.005 0.000 0.795 194 L CB -0.997 41.057 42.059 -0.008 0.000 0.960 194 L HN 0.423 nan 8.230 nan 0.000 0.458 195 K N 0.985 121.381 120.400 -0.006 0.000 2.209 195 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 195 K C 1.783 178.381 176.600 -0.004 0.000 1.048 195 K CA 1.383 57.666 56.287 -0.006 0.000 0.940 195 K CB -0.296 32.200 32.500 -0.006 0.000 0.729 195 K HN 0.579 nan 8.250 nan 0.000 0.451 196 K N 1.258 121.656 120.400 -0.003 0.000 3.277 196 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 196 K C 0.692 177.292 176.600 -0.001 0.000 1.182 196 K CA 0.379 56.665 56.287 -0.002 0.000 1.219 196 K CB -0.410 32.090 32.500 -0.001 0.000 1.373 196 K HN 0.159 nan 8.250 nan 0.000 0.392 197 L N -3.068 118.154 121.223 -0.002 0.000 4.914 197 L HA 0.255 4.595 4.340 -0.000 0.000 0.494 197 L C 1.283 178.150 176.870 -0.004 0.000 0.929 197 L CA 1.335 56.174 54.840 -0.001 0.000 1.912 197 L CB -0.186 41.873 42.059 -0.000 0.000 1.710 197 L HN 0.689 nan 8.230 nan 0.000 0.601 198 G N 1.285 110.082 108.800 -0.005 0.000 2.220 198 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.269 198 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.269 198 G C 0.276 175.170 174.900 -0.009 0.000 0.977 198 G CA 0.553 45.649 45.100 -0.006 0.000 0.634 198 G HN 0.289 nan 8.290 nan 0.000 0.539 199 I N 1.128 121.692 120.570 -0.011 0.000 2.618 199 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 199 I C 1.011 177.118 176.117 -0.016 0.000 1.146 199 I CA 0.385 61.676 61.300 -0.015 0.000 1.425 199 I CB 1.283 39.273 38.000 -0.018 0.000 1.383 199 I HN 0.176 nan 8.210 nan 0.000 0.562 200 N N 3.488 122.177 118.700 -0.018 0.000 2.011 200 N HA 0.141 4.881 4.740 -0.000 0.000 0.228 200 N C -0.895 174.603 175.510 -0.021 0.000 1.378 200 N CA -0.108 52.932 53.050 -0.018 0.000 0.852 200 N CB 0.602 39.080 38.487 -0.013 0.000 1.111 200 N HN 0.279 nan 8.380 nan 0.000 0.497 201 K N 0.447 120.833 120.400 -0.023 0.000 2.422 201 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 201 K C 0.591 177.170 176.600 -0.035 0.000 0.933 201 K CA -0.565 55.708 56.287 -0.024 0.000 0.798 201 K CB 1.752 34.242 32.500 -0.017 0.000 1.238 201 K HN -0.102 nan 8.250 nan 0.000 0.428 202 L N 1.982 123.181 121.223 -0.039 0.000 2.263 202 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 202 L C 2.450 179.290 176.870 -0.050 0.000 1.111 202 L CA 1.433 56.237 54.840 -0.060 0.000 0.773 202 L CB -0.755 41.270 42.059 -0.056 0.000 0.906 202 L HN 0.680 nan 8.230 nan 0.000 0.439 203 V N -0.887 119.008 119.914 -0.032 0.000 2.343 203 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 203 V C 1.387 177.461 176.094 -0.035 0.000 1.051 203 V CA 2.205 64.487 62.300 -0.029 0.000 1.036 203 V CB -0.485 31.326 31.823 -0.020 0.000 0.654 203 V HN 0.262 nan 8.190 nan 0.000 0.451 204 D N 0.587 120.967 120.400 -0.034 0.000 2.948 204 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 204 D C 0.955 177.229 176.300 -0.044 0.000 1.198 204 D CA 1.013 54.994 54.000 -0.032 0.000 0.926 204 D CB 0.311 41.095 40.800 -0.026 0.000 1.151 204 D HN 0.607 nan 8.370 nan 0.000 0.441 205 T N -1.114 113.405 114.554 -0.058 0.000 3.010 205 T HA 0.110 4.460 4.350 -0.000 0.000 0.253 205 T C 1.962 176.607 174.700 -0.091 0.000 0.939 205 T CA -0.204 61.844 62.100 -0.086 0.000 0.910 205 T CB 0.582 69.384 68.868 -0.110 0.000 1.226 205 T HN 0.107 nan 8.240 nan 0.000 0.508 206 L N 0.764 121.947 121.223 -0.066 0.000 2.307 206 L HA 0.155 4.495 4.340 -0.000 0.000 0.211 206 L C 2.467 179.317 176.870 -0.032 0.000 1.099 206 L CA 0.571 55.379 54.840 -0.053 0.000 0.816 206 L CB -0.414 41.621 42.059 -0.039 0.000 0.952 206 L HN 0.174 nan 8.230 nan 0.000 0.455 207 S N 0.347 116.030 115.700 -0.028 0.000 2.329 207 S HA 0.003 4.473 4.470 -0.000 0.000 0.215 207 S C 0.940 175.534 174.600 -0.010 0.000 1.031 207 S CA 0.441 58.631 58.200 -0.016 0.000 0.985 207 S CB -0.122 63.069 63.200 -0.015 0.000 0.917 207 S HN 0.017 nan 8.310 nan 0.000 0.441 208 I N 2.516 123.078 120.570 -0.014 0.000 3.045 208 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 208 I C 0.904 177.027 176.117 0.009 0.000 1.238 208 I CA -0.011 61.288 61.300 -0.002 0.000 1.396 208 I CB -0.241 37.755 38.000 -0.007 0.000 1.355 208 I HN 0.330 nan 8.210 nan 0.000 0.601 209 E N 4.167 124.388 120.200 0.036 0.000 2.349 209 E HA 0.159 4.509 4.350 -0.000 0.000 0.265 209 E C 0.601 177.282 176.600 0.135 0.000 1.064 209 E CA -0.386 56.059 56.400 0.075 0.000 0.886 209 E CB 0.137 29.880 29.700 0.072 0.000 1.036 209 E HN 0.506 nan 8.360 nan 0.000 0.413 210 F N 1.202 121.154 119.950 0.004 0.000 2.051 210 F HA -0.071 4.455 4.527 -0.000 0.000 0.296 210 F C 1.649 177.452 175.800 0.006 0.000 1.122 210 F CA 2.369 60.373 58.000 0.006 0.000 1.201 210 F CB -0.525 38.480 39.000 0.007 0.000 0.978 210 F HN 0.682 nan 8.300 nan 0.000 0.472 211 D N 0.070 120.618 120.400 0.248 0.000 2.190 211 D HA -0.196 4.443 4.640 -0.000 0.000 0.200 211 D C 2.365 178.741 176.300 0.126 0.000 0.992 211 D CA 2.276 56.346 54.000 0.116 0.000 0.854 211 D CB -0.257 40.563 40.800 0.033 0.000 0.936 211 D HN 0.376 nan 8.370 nan 0.000 0.462 212 K N 0.390 120.861 120.400 0.119 0.000 2.057 212 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 212 K C 1.881 178.534 176.600 0.088 0.000 1.049 212 K CA 1.254 57.589 56.287 0.080 0.000 0.931 212 K CB -1.107 31.427 32.500 0.057 0.000 0.714 212 K HN 0.139 nan 8.250 nan 0.000 0.440 213 L N 0.994 122.290 121.223 0.121 0.000 1.973 213 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 213 L C 2.618 179.590 176.870 0.170 0.000 1.073 213 L CA 2.747 57.651 54.840 0.107 0.000 0.746 213 L CB -0.601 41.480 42.059 0.037 0.000 0.891 213 L HN 0.499 nan 8.230 nan 0.000 0.433 214 K N -0.957 119.654 120.400 0.350 0.000 2.113 214 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 214 K C 1.822 178.505 176.600 0.138 0.000 1.047 214 K CA 1.680 58.158 56.287 0.318 0.000 0.928 214 K CB -0.606 32.037 32.500 0.238 0.000 0.716 214 K HN 0.539 nan 8.250 nan 0.000 0.446 215 G N 0.804 109.665 108.800 0.102 0.000 2.430 215 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 215 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 215 G C 1.334 176.262 174.900 0.048 0.000 1.146 215 G CA 0.616 45.750 45.100 0.056 0.000 0.793 215 G HN 0.293 nan 8.290 nan 0.000 0.537 216 M N 1.276 120.909 119.600 0.054 0.000 2.099 216 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 216 M C 1.759 178.078 176.300 0.032 0.000 1.067 216 M CA 1.500 56.822 55.300 0.037 0.000 1.124 216 M CB -0.150 32.470 32.600 0.033 0.000 1.353 216 M HN 0.291 nan 8.290 nan 0.000 0.410 217 I N -2.668 117.927 120.570 0.043 0.000 4.310 217 I HA 0.668 4.838 4.170 -0.000 0.000 0.328 217 I C 0.429 176.571 176.117 0.042 0.000 1.406 217 I CA 0.003 61.323 61.300 0.034 0.000 1.174 217 I CB 0.046 38.062 38.000 0.028 0.000 1.279 217 I HN 0.310 nan 8.210 nan 0.000 0.471 218 G N 1.427 110.263 108.800 0.060 0.000 2.650 218 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 218 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 218 G C 0.096 175.061 174.900 0.108 0.000 1.205 218 G CA -0.052 45.086 45.100 0.063 0.000 0.781 218 G HN 0.401 nan 8.290 nan 0.000 0.648 219 E N 0.084 120.348 120.200 0.106 0.000 2.401 219 E HA 0.066 4.416 4.350 -0.000 0.000 0.199 219 E C 2.337 179.030 176.600 0.155 0.000 1.023 219 E CA 2.030 58.526 56.400 0.160 0.000 0.859 219 E CB -0.112 29.637 29.700 0.082 0.000 0.780 219 E HN 0.900 nan 8.360 nan 0.000 0.523 220 A N 0.921 123.798 122.820 0.095 0.000 1.862 220 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 220 A C 1.972 179.607 177.584 0.085 0.000 1.220 220 A CA 0.489 52.570 52.037 0.072 0.000 0.616 220 A CB -0.083 18.929 19.000 0.019 0.000 0.878 220 A HN -0.016 nan 8.150 nan 0.000 0.453 221 K N 0.418 120.854 120.400 0.061 0.000 2.280 221 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 221 K C 2.005 178.680 176.600 0.126 0.000 1.047 221 K CA 1.138 57.472 56.287 0.080 0.000 0.942 221 K CB -0.413 32.112 32.500 0.041 0.000 0.739 221 K HN 0.469 nan 8.250 nan 0.000 0.457 222 A N 1.671 124.551 122.820 0.100 0.000 1.850 222 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 222 A C 2.425 179.996 177.584 -0.022 0.000 1.208 222 A CA 2.087 54.138 52.037 0.023 0.000 0.609 222 A CB -0.701 18.346 19.000 0.079 0.000 0.860 222 A HN 0.266 nan 8.150 nan 0.000 0.448 223 K N -0.857 119.596 120.400 0.088 0.000 2.160 223 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 223 K C 1.938 178.609 176.600 0.118 0.000 1.047 223 K CA 2.002 58.350 56.287 0.101 0.000 0.930 223 K CB -1.409 31.205 32.500 0.189 0.000 0.720 223 K HN 0.679 nan 8.250 nan 0.000 0.450 224 Y N 1.120 121.426 120.300 0.009 0.000 2.034 224 Y HA -0.139 4.411 4.550 -0.000 0.000 0.269 224 Y C 2.097 177.976 175.900 -0.035 0.000 1.125 224 Y CA 2.033 60.139 58.100 0.010 0.000 1.097 224 Y CB -0.598 37.846 38.460 -0.026 0.000 0.978 224 Y HN 0.110 nan 8.280 nan 0.000 0.480 225 L N -0.109 120.991 121.223 -0.205 0.000 2.187 225 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 225 L C 2.549 179.286 176.870 -0.220 0.000 1.100 225 L CA 1.231 55.874 54.840 -0.328 0.000 0.765 225 L CB -0.617 41.336 42.059 -0.176 0.000 0.904 225 L HN 0.362 nan 8.230 nan 0.000 0.437 226 I N -0.839 119.632 120.570 -0.165 0.000 2.179 226 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 226 I C 2.624 178.691 176.117 -0.084 0.000 1.088 226 I CA 1.258 62.465 61.300 -0.155 0.000 1.357 226 I CB -0.152 37.721 38.000 -0.212 0.000 1.051 226 I HN 0.181 nan 8.210 nan 0.000 0.409 227 S N 0.700 116.379 115.700 -0.035 0.000 2.368 227 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 227 S C 1.850 176.472 174.600 0.037 0.000 1.030 227 S CA 1.218 59.446 58.200 0.045 0.000 0.999 227 S CB -0.260 63.038 63.200 0.163 0.000 0.844 227 S HN 0.162 nan 8.310 nan 0.000 0.459 228 L N 1.750 122.916 121.223 -0.096 0.000 1.955 228 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 228 L C 2.678 179.540 176.870 -0.014 0.000 1.072 228 L CA 2.001 56.768 54.840 -0.121 0.000 0.755 228 L CB -1.455 40.347 42.059 -0.427 0.000 0.888 228 L HN 0.280 nan 8.230 nan 0.000 0.432 229 A N -0.285 122.493 122.820 -0.071 0.000 1.869 229 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 229 A C 2.319 179.897 177.584 -0.010 0.000 1.203 229 A CA 2.257 54.271 52.037 -0.038 0.000 0.638 229 A CB -0.744 18.213 19.000 -0.071 0.000 0.831 229 A HN 0.451 nan 8.150 nan 0.000 0.450 230 R N -0.650 119.841 120.500 -0.015 0.000 2.357 230 R HA -0.046 4.294 4.340 -0.000 0.000 0.202 230 R C 0.121 176.434 176.300 0.020 0.000 1.047 230 R CA 0.667 56.766 56.100 -0.001 0.000 1.034 230 R CB -0.391 29.907 30.300 -0.004 0.000 0.875 230 R HN 0.624 nan 8.270 nan 0.000 0.473 231 D N 1.578 122.005 120.400 0.044 0.000 2.723 231 D HA -0.161 4.478 4.640 -0.000 0.000 0.236 231 D C -0.240 176.107 176.300 0.079 0.000 1.138 231 D CA 1.331 55.375 54.000 0.072 0.000 0.676 231 D CB -0.707 40.108 40.800 0.025 0.000 1.069 231 D HN 0.758 nan 8.370 nan 0.000 0.430 232 E N -0.321 119.935 120.200 0.092 0.000 2.876 232 E HA 0.032 4.382 4.350 -0.000 0.000 0.208 232 E C -0.021 176.636 176.600 0.095 0.000 0.981 232 E CA -0.768 55.676 56.400 0.074 0.000 1.174 232 E CB -0.104 29.620 29.700 0.040 0.000 1.047 232 E HN 0.363 nan 8.360 nan 0.000 0.477 233 Y N 2.983 123.295 120.300 0.020 0.000 2.335 233 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 233 Y C 0.092 176.011 175.900 0.031 0.000 1.094 233 Y CA 0.475 58.583 58.100 0.012 0.000 1.253 233 Y CB 0.637 39.084 38.460 -0.022 0.000 1.203 233 Y HN 0.249 nan 8.280 nan 0.000 0.508 234 N N 2.911 121.285 118.700 -0.545 0.000 2.527 234 N HA 0.052 4.792 4.740 -0.000 0.000 0.279 234 N C -1.423 173.827 175.510 -0.434 0.000 1.571 234 N CA -0.571 52.272 53.050 -0.344 0.000 0.858 234 N CB 0.234 38.644 38.487 -0.129 0.000 1.422 234 N HN 0.398 nan 8.380 nan 0.000 0.491 235 E N 2.276 121.994 120.200 -0.805 0.000 2.558 235 E HA 0.074 4.424 4.350 -0.000 0.000 0.255 235 E C -1.986 174.490 176.600 -0.208 0.000 0.968 235 E CA -0.803 55.336 56.400 -0.435 0.000 0.939 235 E CB 0.477 29.950 29.700 -0.377 0.000 0.921 235 E HN 0.391 nan 8.360 nan 0.000 0.477 236 P HA 0.069 nan 4.420 nan 0.000 0.271 236 P C -0.186 177.083 177.300 -0.053 0.000 1.233 236 P CA -0.300 62.759 63.100 -0.069 0.000 0.789 236 P CB 0.538 32.208 31.700 -0.049 0.000 0.951 237 I N 2.230 122.792 120.570 -0.014 0.000 2.322 237 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 237 I C 0.905 177.034 176.117 0.020 0.000 1.060 237 I CA 0.132 61.439 61.300 0.012 0.000 1.309 237 I CB -0.494 37.547 38.000 0.068 0.000 1.415 237 I HN 0.269 nan 8.210 nan 0.000 0.492 238 R N 3.637 124.146 120.500 0.014 0.000 2.664 238 R HA 0.499 4.839 4.340 -0.000 0.000 0.286 238 R C -0.120 176.205 176.300 0.041 0.000 0.967 238 R CA -0.797 55.315 56.100 0.021 0.000 0.933 238 R CB 1.626 31.930 30.300 0.006 0.000 1.146 238 R HN 0.438 nan 8.270 nan 0.000 0.468 239 T N 2.452 117.030 114.554 0.040 0.000 2.916 239 T HA 0.049 4.399 4.350 -0.000 0.000 0.303 239 T C 0.391 175.119 174.700 0.046 0.000 1.025 239 T CA 0.073 62.201 62.100 0.047 0.000 1.142 239 T CB 0.421 69.313 68.868 0.040 0.000 0.947 239 T HN 0.306 nan 8.240 nan 0.000 0.544 240 R N 2.102 122.635 120.500 0.055 0.000 2.390 240 R HA 0.474 4.814 4.340 -0.000 0.000 0.291 240 R C -1.272 175.060 176.300 0.053 0.000 1.070 240 R CA -0.379 55.754 56.100 0.054 0.000 1.014 240 R CB 0.463 30.801 30.300 0.064 0.000 1.007 240 R HN 0.427 nan 8.270 nan 0.000 0.466 241 V N 5.346 125.294 119.914 0.055 0.000 2.483 241 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 241 V C -0.033 176.115 176.094 0.089 0.000 1.027 241 V CA -0.879 61.462 62.300 0.069 0.000 0.855 241 V CB 1.645 33.507 31.823 0.066 0.000 0.995 241 V HN 0.823 nan 8.190 nan 0.000 0.424 242 R N 3.464 124.037 120.500 0.122 0.000 2.484 242 R HA 0.161 4.501 4.340 -0.000 0.000 0.293 242 R C 0.686 177.116 176.300 0.218 0.000 1.023 242 R CA -0.165 56.035 56.100 0.166 0.000 1.037 242 R CB 0.749 31.166 30.300 0.196 0.000 0.951 242 R HN 0.557 nan 8.270 nan 0.000 0.418 243 K N 0.842 121.295 120.400 0.089 0.000 2.168 243 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 243 K C 0.896 177.319 176.600 -0.294 0.000 1.049 243 K CA 0.877 57.114 56.287 -0.083 0.000 0.974 243 K CB 0.314 32.769 32.500 -0.075 0.000 0.792 243 K HN 0.653 nan 8.250 nan 0.000 0.463 244 S N -0.294 115.379 115.700 -0.045 0.000 2.627 244 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 244 S C -0.572 174.167 174.600 0.233 0.000 1.127 244 S CA -0.933 57.277 58.200 0.015 0.000 0.863 244 S CB 2.040 65.227 63.200 -0.021 0.000 1.121 244 S HN 0.045 nan 8.310 nan 0.000 0.479 245 I N 0.508 121.257 120.570 0.298 0.000 2.680 245 I HA 0.673 4.843 4.170 -0.000 0.000 0.291 245 I C 0.120 176.364 176.117 0.212 0.000 1.244 245 I CA -0.468 60.978 61.300 0.244 0.000 1.042 245 I CB 2.226 40.378 38.000 0.254 0.000 1.277 245 I HN 1.045 nan 8.210 nan 0.000 0.423 246 G N 3.685 112.563 108.800 0.129 0.000 2.827 246 G HA2 0.846 4.806 3.960 -0.000 0.000 0.296 246 G HA3 0.846 4.806 3.960 -0.000 0.000 0.296 246 G C -1.943 173.003 174.900 0.078 0.000 1.362 246 G CA -0.604 44.542 45.100 0.076 0.000 0.809 246 G HN 0.484 nan 8.290 nan 0.000 0.522 247 R N -1.132 119.399 120.500 0.051 0.000 2.604 247 R HA 0.711 5.051 4.340 -0.000 0.000 0.270 247 R C -2.099 174.227 176.300 0.043 0.000 1.052 247 R CA -0.656 55.484 56.100 0.066 0.000 0.902 247 R CB 1.532 31.894 30.300 0.104 0.000 1.233 247 R HN 0.761 nan 8.270 nan 0.000 0.455 248 I N 4.771 125.365 120.570 0.041 0.000 2.607 248 I HA 0.638 4.808 4.170 -0.000 0.000 0.290 248 I C -1.203 174.929 176.117 0.025 0.000 1.129 248 I CA -0.882 60.432 61.300 0.025 0.000 1.042 248 I CB 1.912 39.915 38.000 0.006 0.000 1.242 248 I HN 0.588 nan 8.210 nan 0.000 0.421 249 V N 2.434 122.359 119.914 0.018 0.000 3.046 249 V HA 0.699 4.819 4.120 -0.000 0.000 0.316 249 V C -0.295 175.749 176.094 -0.084 0.000 1.104 249 V CA -0.392 61.910 62.300 0.003 0.000 1.006 249 V CB 1.732 33.598 31.823 0.072 0.000 1.058 249 V HN 0.703 nan 8.190 nan 0.000 0.440 250 T N 3.692 118.177 114.554 -0.115 0.000 2.829 250 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 250 T C -0.066 174.417 174.700 -0.362 0.000 0.990 250 T CA -0.300 61.686 62.100 -0.189 0.000 1.028 250 T CB 1.108 69.903 68.868 -0.121 0.000 0.951 250 T HN 0.710 nan 8.240 nan 0.000 0.460 251 M N 2.242 121.533 119.600 -0.514 0.000 2.255 251 M HA 0.314 4.794 4.480 -0.000 0.000 0.336 251 M C 1.618 177.751 176.300 -0.278 0.000 1.135 251 M CA -0.338 54.486 55.300 -0.792 0.000 1.145 251 M CB 0.751 32.942 32.600 -0.683 0.000 1.473 251 M HN 0.528 nan 8.290 nan 0.000 0.462 252 K N 1.021 121.374 120.400 -0.078 0.000 2.515 252 K HA -0.058 4.262 4.320 -0.000 0.000 0.196 252 K C -0.488 176.137 176.600 0.042 0.000 1.038 252 K CA 0.926 57.242 56.287 0.047 0.000 0.967 252 K CB 0.213 32.802 32.500 0.147 0.000 0.780 252 K HN 0.638 nan 8.250 nan 0.000 0.483 253 R N -1.684 118.822 120.500 0.010 0.000 2.739 253 R HA 0.174 4.514 4.340 -0.000 0.000 0.266 253 R C -1.640 174.658 176.300 -0.003 0.000 1.044 253 R CA -0.866 55.248 56.100 0.023 0.000 0.885 253 R CB 0.013 30.344 30.300 0.051 0.000 1.260 253 R HN -0.081 nan 8.270 nan 0.000 0.477 254 N N 0.663 119.363 118.700 0.001 0.000 2.475 254 N HA 0.217 4.957 4.740 -0.000 0.000 0.267 254 N C -0.848 174.666 175.510 0.007 0.000 1.169 254 N CA 0.148 53.193 53.050 -0.008 0.000 0.947 254 N CB 1.263 39.749 38.487 -0.002 0.000 1.061 254 N HN 0.492 nan 8.380 nan 0.000 0.466 255 S N 0.940 116.644 115.700 0.007 0.000 2.697 255 S HA 0.546 5.016 4.470 -0.000 0.000 0.289 255 S C 0.099 174.707 174.600 0.014 0.000 1.149 255 S CA -0.618 57.593 58.200 0.019 0.000 0.850 255 S CB 1.889 65.112 63.200 0.039 0.000 1.151 255 S HN 0.635 nan 8.310 nan 0.000 0.491 256 R N 1.064 121.573 120.500 0.016 0.000 2.531 256 R HA 0.350 4.690 4.340 -0.000 0.000 0.316 256 R C -0.203 176.106 176.300 0.014 0.000 0.955 256 R CA -0.100 56.008 56.100 0.013 0.000 1.120 256 R CB 0.128 30.434 30.300 0.011 0.000 1.361 256 R HN 0.588 nan 8.270 nan 0.000 0.534 257 N N 1.489 120.199 118.700 0.017 0.000 2.430 257 N HA -0.013 4.727 4.740 -0.000 0.000 0.265 257 N C 0.865 176.381 175.510 0.010 0.000 1.100 257 N CA 0.044 53.103 53.050 0.014 0.000 0.961 257 N CB 0.969 39.465 38.487 0.015 0.000 1.075 257 N HN 0.246 nan 8.380 nan 0.000 0.478 258 L N 3.650 124.875 121.223 0.004 0.000 2.013 258 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 258 L C 1.582 178.432 176.870 -0.033 0.000 1.073 258 L CA 1.491 56.326 54.840 -0.008 0.000 0.753 258 L CB 0.013 42.072 42.059 -0.000 0.000 0.890 258 L HN 0.566 nan 8.230 nan 0.000 0.432 259 E N -0.281 119.904 120.200 -0.026 0.000 2.268 259 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 259 E C 1.796 178.364 176.600 -0.053 0.000 0.995 259 E CA 0.968 57.342 56.400 -0.044 0.000 0.836 259 E CB -0.045 29.642 29.700 -0.022 0.000 0.763 259 E HN 0.644 nan 8.360 nan 0.000 0.491 260 E N 0.118 120.307 120.200 -0.019 0.000 2.318 260 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 260 E C 1.804 178.432 176.600 0.047 0.000 0.998 260 E CA 0.129 56.533 56.400 0.006 0.000 0.859 260 E CB 0.241 29.967 29.700 0.043 0.000 0.812 260 E HN 0.193 nan 8.360 nan 0.000 0.492 261 I N 0.117 120.708 120.570 0.035 0.000 2.867 261 I HA -0.082 4.088 4.170 -0.000 0.000 0.265 261 I C 2.291 178.382 176.117 -0.043 0.000 1.162 261 I CA 0.113 61.473 61.300 0.100 0.000 1.471 261 I CB -0.056 37.975 38.000 0.052 0.000 1.123 261 I HN -0.029 nan 8.210 nan 0.000 0.440 262 K N 1.350 121.621 120.400 -0.214 0.000 2.052 262 K HA -0.228 4.092 4.320 -0.000 0.000 0.215 262 K C -0.450 175.746 176.600 -0.674 0.000 1.053 262 K CA 2.300 58.245 56.287 -0.570 0.000 0.934 262 K CB -1.184 30.960 32.500 -0.594 0.000 0.717 262 K HN 0.191 nan 8.250 nan 0.000 0.450 263 P HA -0.185 nan 4.420 nan 0.000 0.215 263 P C 0.894 178.095 177.300 -0.166 0.000 1.157 263 P CA 1.478 64.415 63.100 -0.272 0.000 0.874 263 P CB -0.074 31.416 31.700 -0.350 0.000 0.790 264 Y N -1.151 119.118 120.300 -0.052 0.000 2.145 264 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 264 Y C 2.305 178.217 175.900 0.019 0.000 1.145 264 Y CA 0.826 58.923 58.100 -0.004 0.000 1.148 264 Y CB -1.531 36.919 38.460 -0.016 0.000 0.981 264 Y HN -0.131 nan 8.280 nan 0.000 0.507 265 L N -1.037 120.260 121.223 0.124 0.000 2.042 265 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 265 L C 1.968 178.995 176.870 0.261 0.000 1.076 265 L CA 1.742 56.655 54.840 0.121 0.000 0.749 265 L CB -0.893 41.189 42.059 0.039 0.000 0.893 265 L HN 0.054 nan 8.230 nan 0.000 0.432 266 F N -0.003 119.984 119.950 0.062 0.000 2.186 266 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 266 F C 2.788 178.620 175.800 0.052 0.000 1.090 266 F CA 1.287 59.315 58.000 0.048 0.000 1.307 266 F CB -1.150 38.002 39.000 0.252 0.000 1.019 266 F HN 0.185 nan 8.300 nan 0.000 0.489 267 R N 0.502 121.168 120.500 0.276 0.000 2.081 267 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 267 R C 2.304 178.707 176.300 0.172 0.000 1.131 267 R CA 1.309 57.525 56.100 0.193 0.000 0.960 267 R CB -0.374 30.022 30.300 0.159 0.000 0.856 267 R HN 0.206 nan 8.270 nan 0.000 0.436 268 A N 1.293 124.214 122.820 0.168 0.000 1.858 268 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 268 A C 2.173 179.849 177.584 0.153 0.000 1.190 268 A CA 1.501 53.622 52.037 0.140 0.000 0.617 268 A CB -0.556 18.508 19.000 0.107 0.000 0.827 268 A HN 0.342 nan 8.150 nan 0.000 0.443 269 I N -0.427 120.216 120.570 0.122 0.000 2.208 269 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 269 I C 2.404 178.641 176.117 0.200 0.000 1.097 269 I CA 1.356 62.745 61.300 0.148 0.000 1.363 269 I CB -0.443 37.467 38.000 -0.150 0.000 1.051 269 I HN 0.296 nan 8.210 nan 0.000 0.413 270 E N 0.700 120.973 120.200 0.122 0.000 2.204 270 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 270 E C 1.967 178.707 176.600 0.232 0.000 0.990 270 E CA 1.175 57.676 56.400 0.168 0.000 0.821 270 E CB -0.074 29.720 29.700 0.157 0.000 0.750 270 E HN 0.586 nan 8.360 nan 0.000 0.477 271 E N -0.101 120.241 120.200 0.236 0.000 2.190 271 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 271 E C 2.119 178.911 176.600 0.321 0.000 0.978 271 E CA 0.830 57.399 56.400 0.282 0.000 0.839 271 E CB 0.250 30.073 29.700 0.205 0.000 0.787 271 E HN 0.165 nan 8.360 nan 0.000 0.473 272 S N -0.014 115.860 115.700 0.291 0.000 2.371 272 S HA -0.131 4.338 4.470 -0.000 0.000 0.221 272 S C 1.994 176.769 174.600 0.292 0.000 1.036 272 S CA 0.291 58.659 58.200 0.279 0.000 0.965 272 S CB -0.660 62.720 63.200 0.299 0.000 0.845 272 S HN 0.279 nan 8.310 nan 0.000 0.475 273 Y N 1.694 122.159 120.300 0.274 0.000 2.298 273 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 273 Y C 2.232 178.162 175.900 0.050 0.000 1.164 273 Y CA 1.370 59.501 58.100 0.052 0.000 1.229 273 Y CB -0.578 37.884 38.460 0.003 0.000 0.977 273 Y HN 0.519 nan 8.280 nan 0.000 0.538 274 Y N 0.223 120.637 120.300 0.190 0.000 2.337 274 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 274 Y C 1.909 177.830 175.900 0.034 0.000 1.123 274 Y CA 1.359 59.526 58.100 0.111 0.000 1.201 274 Y CB -0.460 38.062 38.460 0.104 0.000 1.011 274 Y HN -0.088 nan 8.280 nan 0.000 0.545 275 K N 0.517 120.748 120.400 -0.280 0.000 2.362 275 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 275 K C 1.962 178.398 176.600 -0.274 0.000 1.046 275 K CA 0.989 57.049 56.287 -0.378 0.000 0.952 275 K CB -0.160 32.253 32.500 -0.144 0.000 0.753 275 K HN 0.393 nan 8.250 nan 0.000 0.466 276 L N 0.857 121.926 121.223 -0.256 0.000 1.990 276 L HA -0.210 4.129 4.340 -0.000 0.000 0.213 276 L C 0.268 176.932 176.870 -0.344 0.000 1.072 276 L CA 1.133 55.753 54.840 -0.366 0.000 0.755 276 L CB -0.785 40.949 42.059 -0.542 0.000 0.889 276 L HN 0.383 nan 8.230 nan 0.000 0.432 277 D N -0.886 119.351 120.400 -0.272 0.000 4.478 277 D HA -0.221 4.419 4.640 -0.000 0.000 0.238 277 D C 0.666 176.846 176.300 -0.200 0.000 1.056 277 D CA 0.822 54.702 54.000 -0.199 0.000 1.245 277 D CB -0.034 40.649 40.800 -0.196 0.000 0.794 277 D HN 0.316 nan 8.370 nan 0.000 0.394 278 K N -0.012 120.296 120.400 -0.155 0.000 6.035 278 K HA -0.303 4.016 4.320 -0.000 0.000 0.451 278 K C 0.469 176.946 176.600 -0.205 0.000 0.399 278 K CA 1.972 58.175 56.287 -0.141 0.000 1.899 278 K CB -1.023 31.409 32.500 -0.113 0.000 0.814 278 K HN 0.668 nan 8.250 nan 0.000 0.694 279 R N 0.809 121.114 120.500 -0.325 0.000 2.570 279 R HA 0.226 4.566 4.340 -0.000 0.000 0.277 279 R C -0.083 175.942 176.300 -0.459 0.000 1.039 279 R CA 0.510 56.318 56.100 -0.487 0.000 1.065 279 R CB 0.173 29.909 30.300 -0.939 0.000 0.964 279 R HN 0.211 nan 8.270 nan 0.000 0.428 280 I N 5.641 126.040 120.570 -0.286 0.000 2.410 280 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 280 I C -1.998 174.137 176.117 0.030 0.000 1.009 280 I CA -2.421 58.776 61.300 -0.173 0.000 1.111 280 I CB 2.069 40.024 38.000 -0.076 0.000 1.262 280 I HN 0.383 nan 8.210 nan 0.000 0.443 281 P HA 0.258 nan 4.420 nan 0.000 0.276 281 P C -0.579 176.785 177.300 0.108 0.000 1.244 281 P CA -0.432 62.834 63.100 0.277 0.000 0.801 281 P CB 1.769 33.629 31.700 0.267 0.000 1.006 282 K N -0.077 120.392 120.400 0.116 0.000 2.412 282 K HA 0.376 4.696 4.320 -0.000 0.000 0.202 282 K C 0.408 177.101 176.600 0.155 0.000 1.102 282 K CA -0.064 56.272 56.287 0.081 0.000 1.027 282 K CB 1.050 33.589 32.500 0.066 0.000 0.931 282 K HN 0.494 nan 8.250 nan 0.000 0.557 283 A N 1.708 124.615 122.820 0.145 0.000 2.355 283 A HA 0.687 5.006 4.320 -0.000 0.000 0.317 283 A C -1.275 176.415 177.584 0.178 0.000 1.094 283 A CA -0.643 51.465 52.037 0.119 0.000 0.764 283 A CB 1.035 20.051 19.000 0.028 0.000 1.230 283 A HN 0.240 nan 8.150 nan 0.000 0.448 284 I N 1.917 122.532 120.570 0.074 0.000 2.582 284 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 284 I C -1.498 174.482 176.117 -0.229 0.000 1.066 284 I CA -0.444 60.874 61.300 0.030 0.000 1.053 284 I CB 1.618 39.746 38.000 0.214 0.000 1.241 284 I HN 0.733 nan 8.210 nan 0.000 0.421 285 H N 6.004 125.025 119.070 -0.082 0.000 2.600 285 H HA 0.441 4.997 4.556 -0.000 0.000 0.357 285 H C -1.183 174.090 175.328 -0.092 0.000 1.106 285 H CA -0.509 55.501 56.048 -0.063 0.000 1.193 285 H CB 2.623 32.349 29.762 -0.060 0.000 1.594 285 H HN 0.280 nan 8.280 nan 0.000 0.526 286 V N 4.425 124.387 119.914 0.080 0.000 2.370 286 V HA 0.198 4.318 4.120 -0.000 0.000 0.279 286 V C 0.116 176.232 176.094 0.037 0.000 1.029 286 V CA -0.598 61.722 62.300 0.033 0.000 0.870 286 V CB 1.547 33.392 31.823 0.037 0.000 0.984 286 V HN 0.408 nan 8.190 nan 0.000 0.451 287 V N 4.239 124.158 119.914 0.009 0.000 2.513 287 V HA 0.894 5.014 4.120 -0.000 0.000 0.299 287 V C 0.217 176.307 176.094 -0.006 0.000 1.035 287 V CA -0.420 61.877 62.300 -0.003 0.000 0.889 287 V CB 1.729 33.540 31.823 -0.020 0.000 0.988 287 V HN 0.984 nan 8.190 nan 0.000 0.440 288 A N 3.820 126.635 122.820 -0.009 0.000 2.422 288 A HA 0.835 5.155 4.320 -0.000 0.000 0.302 288 A C -1.162 176.411 177.584 -0.018 0.000 1.041 288 A CA -0.532 51.497 52.037 -0.013 0.000 0.708 288 A CB 1.998 20.994 19.000 -0.006 0.000 1.257 288 A HN 0.638 nan 8.150 nan 0.000 0.414 289 V N 3.191 123.090 119.914 -0.025 0.000 2.311 289 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 289 V C 0.797 176.876 176.094 -0.024 0.000 1.022 289 V CA -0.120 62.165 62.300 -0.025 0.000 0.830 289 V CB 0.838 32.643 31.823 -0.030 0.000 1.012 289 V HN 1.081 nan 8.190 nan 0.000 0.452 290 T N 0.939 115.483 114.554 -0.017 0.000 2.795 290 T HA 0.075 4.425 4.350 -0.000 0.000 0.314 290 T C 1.331 176.023 174.700 -0.013 0.000 1.069 290 T CA 0.182 62.274 62.100 -0.013 0.000 1.071 290 T CB 0.601 69.464 68.868 -0.008 0.000 0.988 290 T HN 0.874 nan 8.240 nan 0.000 0.543 291 E N 0.601 120.795 120.200 -0.010 0.000 2.284 291 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 291 E C 0.605 177.203 176.600 -0.003 0.000 1.008 291 E CA 1.690 58.087 56.400 -0.006 0.000 0.829 291 E CB -0.515 29.185 29.700 -0.001 0.000 0.744 291 E HN 0.878 nan 8.360 nan 0.000 0.491 292 D N 0.104 120.502 120.400 -0.004 0.000 2.427 292 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 292 D C 0.183 176.480 176.300 -0.005 0.000 1.157 292 D CA -0.474 53.524 54.000 -0.002 0.000 0.828 292 D CB 0.307 41.106 40.800 -0.002 0.000 0.974 292 D HN 0.109 nan 8.370 nan 0.000 0.498 293 L N -0.448 120.771 121.223 -0.008 0.000 4.232 293 L HA -0.210 4.130 4.340 -0.000 0.000 0.415 293 L C -0.315 176.549 176.870 -0.011 0.000 1.168 293 L CA 0.542 55.376 54.840 -0.010 0.000 0.966 293 L CB -2.362 39.692 42.059 -0.007 0.000 2.052 293 L HN 0.232 nan 8.230 nan 0.000 0.887 294 D N -0.633 119.761 120.400 -0.011 0.000 2.294 294 D HA 0.683 5.323 4.640 -0.000 0.000 0.250 294 D C 0.280 176.571 176.300 -0.014 0.000 1.058 294 D CA -0.233 53.760 54.000 -0.012 0.000 0.950 294 D CB 0.835 41.630 40.800 -0.009 0.000 1.158 294 D HN 0.172 nan 8.370 nan 0.000 0.453 295 I N 2.338 122.899 120.570 -0.016 0.000 2.389 295 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 295 I C -0.683 175.423 176.117 -0.018 0.000 0.999 295 I CA -1.013 60.276 61.300 -0.019 0.000 1.129 295 I CB 1.523 39.508 38.000 -0.025 0.000 1.288 295 I HN 0.109 nan 8.210 nan 0.000 0.444 296 V N 2.745 122.651 119.914 -0.014 0.000 2.656 296 V HA 0.924 5.044 4.120 -0.000 0.000 0.307 296 V C -0.262 175.830 176.094 -0.003 0.000 1.051 296 V CA -0.364 61.931 62.300 -0.008 0.000 0.893 296 V CB 1.569 33.390 31.823 -0.003 0.000 0.999 296 V HN 0.819 nan 8.190 nan 0.000 0.426 297 S N 3.548 119.249 115.700 0.003 0.000 2.651 297 S HA 0.908 5.378 4.470 -0.000 0.000 0.279 297 S C -1.131 173.503 174.600 0.057 0.000 1.148 297 S CA -1.112 57.103 58.200 0.025 0.000 0.837 297 S CB 2.688 65.891 63.200 0.005 0.000 1.138 297 S HN 0.938 nan 8.310 nan 0.000 0.478 298 R N 0.043 120.603 120.500 0.100 0.000 2.548 298 R HA 0.731 5.071 4.340 -0.000 0.000 0.280 298 R C -0.131 176.253 176.300 0.139 0.000 1.061 298 R CA -0.313 55.849 56.100 0.103 0.000 0.915 298 R CB 1.566 31.898 30.300 0.053 0.000 1.210 298 R HN 1.069 nan 8.270 nan 0.000 0.442 299 G N 0.915 109.773 108.800 0.097 0.000 3.105 299 G HA2 0.808 4.768 3.960 -0.000 0.000 0.277 299 G HA3 0.808 4.768 3.960 -0.000 0.000 0.277 299 G C -1.277 173.500 174.900 -0.204 0.000 1.375 299 G CA -0.740 44.217 45.100 -0.240 0.000 0.962 299 G HN 0.525 nan 8.290 nan 0.000 0.541 300 R N -1.508 118.818 120.500 -0.290 0.000 2.736 300 R HA 0.509 4.849 4.340 -0.000 0.000 0.250 300 R C -1.675 174.503 176.300 -0.204 0.000 1.098 300 R CA -0.433 55.534 56.100 -0.223 0.000 0.978 300 R CB 0.660 30.818 30.300 -0.237 0.000 1.263 300 R HN 0.523 nan 8.270 nan 0.000 0.460 301 T N 4.153 118.585 114.554 -0.202 0.000 2.795 301 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 301 T C -0.704 173.883 174.700 -0.189 0.000 0.980 301 T CA -0.211 61.829 62.100 -0.099 0.000 1.012 301 T CB 0.315 69.150 68.868 -0.054 0.000 0.936 301 T HN 0.307 nan 8.240 nan 0.000 0.457 302 F N 3.732 123.614 119.950 -0.113 0.000 2.403 302 F HA 0.395 4.922 4.527 -0.000 0.000 0.326 302 F C -1.055 174.658 175.800 -0.144 0.000 1.081 302 F CA -2.292 55.599 58.000 -0.182 0.000 1.041 302 F CB 1.133 39.866 39.000 -0.445 0.000 1.234 302 F HN 0.354 nan 8.300 nan 0.000 0.503 303 P HA -0.030 nan 4.420 nan 0.000 0.245 303 P C -0.449 176.956 177.300 0.174 0.000 1.206 303 P CA 1.076 64.258 63.100 0.136 0.000 0.781 303 P CB 0.099 31.901 31.700 0.169 0.000 0.994 304 H N -2.243 116.925 119.070 0.162 0.000 2.906 304 H HA 0.587 5.143 4.556 -0.000 0.000 0.337 304 H C -0.240 175.131 175.328 0.072 0.000 1.257 304 H CA -0.956 55.150 56.048 0.096 0.000 1.192 304 H CB 0.577 30.382 29.762 0.071 0.000 1.912 304 H HN -0.172 nan 8.280 nan 0.000 0.573 305 G N 0.440 109.319 108.800 0.131 0.000 2.483 305 G HA2 0.402 4.362 3.960 -0.000 0.000 0.248 305 G HA3 0.402 4.362 3.960 -0.000 0.000 0.248 305 G C -0.095 174.801 174.900 -0.007 0.000 1.248 305 G CA -0.682 44.440 45.100 0.036 0.000 0.838 305 G HN 0.517 nan 8.290 nan 0.000 0.566 306 I N 2.005 122.509 120.570 -0.110 0.000 2.325 306 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 306 I C 1.008 177.140 176.117 0.024 0.000 1.019 306 I CA -0.426 60.777 61.300 -0.162 0.000 1.302 306 I CB 1.222 39.099 38.000 -0.205 0.000 1.401 306 I HN 0.537 nan 8.210 nan 0.000 0.485 307 S N 5.189 120.900 115.700 0.019 0.000 2.603 307 S HA 0.178 4.648 4.470 -0.000 0.000 0.268 307 S C 1.055 175.598 174.600 -0.094 0.000 1.317 307 S CA -0.639 57.581 58.200 0.035 0.000 1.012 307 S CB 1.683 64.874 63.200 -0.015 0.000 0.926 307 S HN 0.749 nan 8.310 nan 0.000 0.539 308 K N 0.797 120.930 120.400 -0.445 0.000 2.044 308 K HA -0.180 4.139 4.320 -0.000 0.000 0.210 308 K C 1.828 178.314 176.600 -0.189 0.000 1.049 308 K CA 1.836 57.618 56.287 -0.841 0.000 0.927 308 K CB -0.235 31.725 32.500 -0.899 0.000 0.713 308 K HN 0.694 nan 8.250 nan 0.000 0.443 309 E N -0.062 120.075 120.200 -0.104 0.000 2.130 309 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 309 E C 1.996 178.609 176.600 0.022 0.000 0.998 309 E CA 1.760 58.143 56.400 -0.028 0.000 0.806 309 E CB -0.373 29.285 29.700 -0.069 0.000 0.738 309 E HN 0.449 nan 8.360 nan 0.000 0.459 310 T N 1.004 115.551 114.554 -0.010 0.000 2.857 310 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 310 T C 2.008 176.735 174.700 0.046 0.000 1.048 310 T CA 1.131 63.228 62.100 -0.006 0.000 1.139 310 T CB -0.162 68.633 68.868 -0.122 0.000 0.874 310 T HN 0.266 nan 8.240 nan 0.000 0.455 311 A N 0.855 123.712 122.820 0.062 0.000 1.865 311 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 311 A C 2.029 179.680 177.584 0.112 0.000 1.191 311 A CA 1.512 53.658 52.037 0.182 0.000 0.623 311 A CB -1.220 17.963 19.000 0.306 0.000 0.826 311 A HN 0.479 nan 8.150 nan 0.000 0.444 312 Y N 0.099 120.386 120.300 -0.023 0.000 2.053 312 Y HA -0.248 4.302 4.550 -0.000 0.000 0.277 312 Y C 3.286 179.198 175.900 0.020 0.000 1.159 312 Y CA 2.104 60.125 58.100 -0.132 0.000 1.125 312 Y CB -0.706 37.538 38.460 -0.359 0.000 0.969 312 Y HN 0.364 nan 8.280 nan 0.000 0.492 313 S N -0.663 115.157 115.700 0.201 0.000 2.356 313 S HA -0.250 4.219 4.470 -0.000 0.000 0.223 313 S C 2.076 176.793 174.600 0.194 0.000 1.032 313 S CA 1.664 59.971 58.200 0.179 0.000 1.005 313 S CB -0.363 62.914 63.200 0.128 0.000 0.867 313 S HN 0.492 nan 8.310 nan 0.000 0.449 314 E N 1.577 121.897 120.200 0.201 0.000 2.031 314 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 314 E C 2.255 178.969 176.600 0.190 0.000 0.994 314 E CA 1.959 58.495 56.400 0.227 0.000 0.800 314 E CB -0.692 29.199 29.700 0.318 0.000 0.752 314 E HN 0.641 nan 8.360 nan 0.000 0.447 315 S N -0.409 115.403 115.700 0.187 0.000 2.392 315 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 315 S C 2.154 176.857 174.600 0.172 0.000 1.041 315 S CA 1.621 59.917 58.200 0.161 0.000 1.026 315 S CB -1.021 62.279 63.200 0.166 0.000 0.845 315 S HN 0.137 nan 8.310 nan 0.000 0.465 316 V N 2.386 122.436 119.914 0.227 0.000 2.295 316 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 316 V C 2.719 178.889 176.094 0.127 0.000 1.049 316 V CA 2.227 64.643 62.300 0.192 0.000 1.024 316 V CB -0.794 31.174 31.823 0.241 0.000 0.648 316 V HN 0.509 nan 8.190 nan 0.000 0.447 317 K N -0.050 120.426 120.400 0.127 0.000 2.057 317 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 317 K C 2.081 178.725 176.600 0.074 0.000 1.049 317 K CA 1.410 57.753 56.287 0.094 0.000 0.931 317 K CB -0.341 32.218 32.500 0.098 0.000 0.714 317 K HN 0.364 nan 8.250 nan 0.000 0.440 318 L N 0.561 121.831 121.223 0.079 0.000 2.056 318 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 318 L C 2.422 179.324 176.870 0.052 0.000 1.078 318 L CA 0.493 55.368 54.840 0.059 0.000 0.749 318 L CB -0.496 41.598 42.059 0.059 0.000 0.901 318 L HN 0.172 nan 8.230 nan 0.000 0.433 319 L N -0.110 121.148 121.223 0.059 0.000 2.046 319 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 319 L C 2.517 179.410 176.870 0.037 0.000 1.077 319 L CA 1.756 56.623 54.840 0.045 0.000 0.747 319 L CB -0.656 41.430 42.059 0.045 0.000 0.896 319 L HN 0.230 nan 8.230 nan 0.000 0.432 320 Q N -0.497 119.329 119.800 0.044 0.000 2.170 320 Q HA -0.266 4.074 4.340 -0.000 0.000 0.203 320 Q C 2.207 178.225 176.000 0.031 0.000 0.976 320 Q CA 1.806 57.631 55.803 0.037 0.000 0.858 320 Q CB -0.173 28.592 28.738 0.044 0.000 0.907 320 Q HN 0.557 nan 8.270 nan 0.000 0.433 321 K N 0.757 121.177 120.400 0.033 0.000 2.155 321 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 321 K C 1.837 178.450 176.600 0.022 0.000 1.052 321 K CA 0.657 56.960 56.287 0.026 0.000 0.948 321 K CB 0.102 32.618 32.500 0.026 0.000 0.728 321 K HN 0.131 nan 8.250 nan 0.000 0.448 322 I N 0.723 121.307 120.570 0.024 0.000 2.163 322 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 322 I C 1.756 177.882 176.117 0.015 0.000 1.081 322 I CA 0.693 62.004 61.300 0.019 0.000 1.353 322 I CB -0.128 37.884 38.000 0.019 0.000 1.054 322 I HN 0.122 nan 8.210 nan 0.000 0.407 323 L N 0.476 121.709 121.223 0.016 0.000 2.353 323 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 323 L C 2.242 179.120 176.870 0.013 0.000 1.133 323 L CA 1.585 56.433 54.840 0.014 0.000 0.798 323 L CB -0.838 41.230 42.059 0.015 0.000 0.922 323 L HN 0.255 nan 8.230 nan 0.000 0.445 324 E N -0.573 119.636 120.200 0.015 0.000 2.318 324 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 324 E C 0.821 177.428 176.600 0.011 0.000 0.998 324 E CA 0.421 56.829 56.400 0.014 0.000 0.859 324 E CB 0.329 30.038 29.700 0.016 0.000 0.812 324 E HN 0.546 nan 8.360 nan 0.000 0.492 325 E N 0.193 120.399 120.200 0.011 0.000 2.693 325 E HA 0.092 4.442 4.350 -0.000 0.000 0.214 325 E C -0.758 175.846 176.600 0.007 0.000 0.990 325 E CA -0.085 56.320 56.400 0.009 0.000 1.047 325 E CB 0.895 30.601 29.700 0.009 0.000 1.039 325 E HN -0.053 nan 8.360 nan 0.000 0.475 326 D N 0.155 120.559 120.400 0.007 0.000 2.470 326 D HA 0.065 4.705 4.640 -0.000 0.000 0.233 326 D C 0.681 176.984 176.300 0.005 0.000 1.372 326 D CA 0.202 54.205 54.000 0.005 0.000 0.994 326 D CB 1.063 41.866 40.800 0.004 0.000 1.377 326 D HN 0.064 nan 8.370 nan 0.000 0.586 327 E N 3.340 123.542 120.200 0.004 0.000 2.153 327 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 327 E C 1.082 177.684 176.600 0.004 0.000 0.988 327 E CA 0.768 57.171 56.400 0.005 0.000 0.811 327 E CB -0.317 29.385 29.700 0.004 0.000 0.746 327 E HN 0.508 nan 8.360 nan 0.000 0.466 328 R N 0.342 120.843 120.500 0.003 0.000 2.817 328 R HA 0.208 4.548 4.340 -0.000 0.000 0.264 328 R C 0.310 176.611 176.300 0.001 0.000 1.009 328 R CA 0.131 56.232 56.100 0.002 0.000 1.133 328 R CB 0.376 30.676 30.300 -0.000 0.000 1.013 328 R HN 0.268 nan 8.270 nan 0.000 0.453 329 K N 1.299 121.699 120.400 0.001 0.000 2.102 329 K HA 0.319 4.639 4.320 -0.000 0.000 0.244 329 K C 0.078 176.675 176.600 -0.005 0.000 1.021 329 K CA -0.349 55.938 56.287 0.000 0.000 0.913 329 K CB 0.700 33.201 32.500 0.002 0.000 1.062 329 K HN 0.367 nan 8.250 nan 0.000 0.485 330 I N 1.623 122.188 120.570 -0.009 0.000 2.404 330 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 330 I C 1.251 177.344 176.117 -0.039 0.000 0.992 330 I CA -0.293 60.994 61.300 -0.021 0.000 1.149 330 I CB 1.769 39.758 38.000 -0.018 0.000 1.315 330 I HN 0.668 nan 8.210 nan 0.000 0.446 331 R N 4.961 125.433 120.500 -0.048 0.000 2.142 331 R HA 0.285 4.625 4.340 -0.000 0.000 0.204 331 R C 0.205 176.439 176.300 -0.109 0.000 1.059 331 R CA 0.355 56.415 56.100 -0.067 0.000 1.055 331 R CB 0.605 30.879 30.300 -0.044 0.000 0.976 331 R HN 0.554 nan 8.270 nan 0.000 0.483 332 R N 0.150 120.597 120.500 -0.089 0.000 2.686 332 R HA 0.408 4.748 4.340 -0.000 0.000 0.286 332 R C -1.529 174.727 176.300 -0.073 0.000 0.969 332 R CA -0.796 55.243 56.100 -0.100 0.000 0.898 332 R CB 2.344 32.602 30.300 -0.070 0.000 1.183 332 R HN 0.023 nan 8.270 nan 0.000 0.456 333 I N 0.531 121.058 120.570 -0.072 0.000 2.647 333 I HA 0.758 4.928 4.170 -0.000 0.000 0.295 333 I C -0.680 175.437 176.117 -0.001 0.000 1.078 333 I CA -0.180 61.105 61.300 -0.024 0.000 1.048 333 I CB 2.317 40.316 38.000 -0.002 0.000 1.239 333 I HN 0.724 nan 8.210 nan 0.000 0.421 334 G N 4.720 113.522 108.800 0.003 0.000 2.649 334 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 334 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 334 G C -2.217 172.671 174.900 -0.021 0.000 1.426 334 G CA -0.561 44.540 45.100 0.003 0.000 0.794 334 G HN 0.763 nan 8.290 nan 0.000 0.483 335 V N -0.411 119.469 119.914 -0.058 0.000 2.760 335 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 335 V C -1.130 174.818 176.094 -0.243 0.000 1.077 335 V CA -1.004 61.194 62.300 -0.170 0.000 0.910 335 V CB 2.070 33.749 31.823 -0.240 0.000 1.008 335 V HN 0.923 nan 8.190 nan 0.000 0.424 336 R N 4.522 124.853 120.500 -0.282 0.000 2.476 336 R HA 0.657 4.997 4.340 -0.000 0.000 0.305 336 R C -1.920 174.234 176.300 -0.243 0.000 0.965 336 R CA -0.301 55.689 56.100 -0.184 0.000 0.867 336 R CB 1.371 31.655 30.300 -0.026 0.000 1.176 336 R HN 0.588 nan 8.270 nan 0.000 0.447 337 F N 2.720 122.743 119.950 0.121 0.000 2.436 337 F HA 0.554 5.081 4.527 -0.000 0.000 0.340 337 F C 0.507 176.347 175.800 0.066 0.000 1.113 337 F CA -0.107 57.970 58.000 0.128 0.000 1.022 337 F CB 1.931 41.022 39.000 0.153 0.000 1.128 337 F HN 0.663 nan 8.300 nan 0.000 0.466 338 S N 0.739 116.503 115.700 0.108 0.000 2.840 338 S HA 0.600 5.070 4.470 -0.000 0.000 0.307 338 S C -0.906 173.449 174.600 -0.409 0.000 1.180 338 S CA -1.337 56.645 58.200 -0.364 0.000 0.846 338 S CB 1.476 64.572 63.200 -0.172 0.000 1.233 338 S HN 0.553 nan 8.310 nan 0.000 0.548 339 K N 0.611 120.722 120.400 -0.482 0.000 3.653 339 K HA -0.139 4.181 4.320 -0.000 0.000 0.275 339 K C -1.015 175.507 176.600 -0.130 0.000 0.962 339 K CA 0.261 56.402 56.287 -0.243 0.000 0.773 339 K CB -1.967 30.486 32.500 -0.078 0.000 1.463 339 K HN 0.390 nan 8.250 nan 0.000 0.450 340 F N 0.928 120.888 119.950 0.016 0.000 2.426 340 F HA 0.390 4.917 4.527 -0.000 0.000 0.309 340 F C 1.713 177.512 175.800 -0.002 0.000 1.246 340 F CA -0.919 57.076 58.000 -0.008 0.000 1.229 340 F CB 0.205 39.193 39.000 -0.021 0.000 1.255 340 F HN 0.076 nan 8.300 nan 0.000 0.558 341 I N 0.000 120.694 120.570 0.207 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 341 I CA 0.000 61.367 61.300 0.111 0.000 1.566 341 I CB 0.000 38.048 38.000 0.079 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494