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 2vza_1_E DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.704 174.700 0.006 0.000 1.109 11 T CA 0.000 62.111 62.100 0.018 0.000 1.349 11 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 12 E N 0.763 120.945 120.200 -0.030 0.000 2.358 12 E HA -0.134 4.216 4.350 0.001 0.000 0.246 12 E C -0.550 176.046 176.600 -0.006 0.000 1.127 12 E CA 1.043 57.423 56.400 -0.034 0.000 0.726 12 E CB -1.802 27.881 29.700 -0.029 0.000 1.272 12 E HN 0.609 nan 8.360 nan 0.000 0.390 13 I N -2.166 118.419 120.570 0.024 0.000 2.548 13 I HA 0.431 4.602 4.170 0.001 0.000 0.287 13 I C 0.560 176.715 176.117 0.063 0.000 1.103 13 I CA -1.031 60.295 61.300 0.043 0.000 1.049 13 I CB 1.118 39.160 38.000 0.070 0.000 1.232 13 I HN -0.096 nan 8.210 nan 0.000 0.429 14 I N 4.175 124.747 120.570 0.004 0.000 2.598 14 I HA 0.205 4.376 4.170 0.001 0.000 0.284 14 I C 0.654 176.749 176.117 -0.037 0.000 1.140 14 I CA 0.650 61.942 61.300 -0.014 0.000 1.420 14 I CB 0.941 38.909 38.000 -0.053 0.000 1.387 14 I HN 0.716 nan 8.210 nan 0.000 0.553 15 S N 6.842 122.512 115.700 -0.050 0.000 2.543 15 S HA 0.421 4.891 4.470 0.001 0.000 0.271 15 S C -2.086 172.296 174.600 -0.363 0.000 1.148 15 S CA -1.174 56.817 58.200 -0.349 0.000 0.914 15 S CB 1.994 64.680 63.200 -0.857 0.000 1.096 15 S HN 0.258 nan 8.310 nan 0.000 0.471 16 P HA -0.121 nan 4.420 nan 0.000 0.218 16 P C 0.733 178.005 177.300 -0.047 0.000 1.148 16 P CA 1.405 64.462 63.100 -0.073 0.000 0.822 16 P CB -0.231 31.452 31.700 -0.028 0.000 0.784 17 H N -3.235 115.785 119.070 -0.084 0.000 2.567 17 H HA -0.020 4.537 4.556 0.001 0.000 0.276 17 H C 1.137 176.354 175.328 -0.186 0.000 1.016 17 H CA 0.870 56.843 56.048 -0.125 0.000 1.186 17 H CB -1.954 27.712 29.762 -0.160 0.000 1.351 17 H HN 0.351 nan 8.280 nan 0.000 0.605 18 H N -1.227 117.856 119.070 0.022 0.000 2.551 18 H HA 0.036 4.593 4.556 0.001 0.000 0.266 18 H C 0.720 175.947 175.328 -0.168 0.000 0.977 18 H CA 0.252 56.264 56.048 -0.059 0.000 1.163 18 H CB 0.101 29.818 29.762 -0.075 0.000 1.381 18 H HN 0.327 nan 8.280 nan 0.000 0.581 19 Y N 0.001 120.334 120.300 0.056 0.000 2.293 19 Y HA -0.054 4.496 4.550 0.001 0.000 0.291 19 Y C 0.913 176.735 175.900 -0.130 0.000 1.137 19 Y CA 0.383 58.493 58.100 0.018 0.000 1.202 19 Y CB 0.304 38.724 38.460 -0.066 0.000 0.990 19 Y HN -0.048 nan 8.280 nan 0.000 0.537 20 V N -0.706 119.224 119.914 0.027 0.000 2.713 20 V HA 0.134 4.255 4.120 0.001 0.000 0.307 20 V C -0.603 175.415 176.094 -0.125 0.000 1.052 20 V CA -1.609 60.660 62.300 -0.052 0.000 0.967 20 V CB 0.948 32.801 31.823 0.049 0.000 1.019 20 V HN -0.054 nan 8.190 nan 0.000 0.459 21 Y N 3.450 123.727 120.300 -0.040 0.000 2.597 21 Y HA 0.177 4.727 4.550 0.001 0.000 0.336 21 Y C -1.819 174.066 175.900 -0.024 0.000 1.216 21 Y CA -1.478 56.595 58.100 -0.045 0.000 1.463 21 Y CB -0.261 38.175 38.460 -0.041 0.000 1.303 21 Y HN 0.443 nan 8.280 nan 0.000 0.576 22 P HA -0.026 nan 4.420 nan 0.000 0.267 22 P C -0.314 177.019 177.300 0.055 0.000 1.200 22 P CA 0.342 63.479 63.100 0.061 0.000 0.772 22 P CB 0.383 32.111 31.700 0.047 0.000 0.855 23 N N -1.651 117.061 118.700 0.020 0.000 2.741 23 N HA -0.143 4.597 4.740 0.001 0.000 0.251 23 N C 0.040 175.570 175.510 0.033 0.000 1.112 23 N CA 1.801 54.861 53.050 0.016 0.000 0.750 23 N CB -2.241 36.252 38.487 0.009 0.000 1.119 23 N HN 0.691 nan 8.380 nan 0.000 0.561 24 T N -6.218 108.369 114.554 0.055 0.000 2.754 24 T HA 0.690 5.040 4.350 0.001 0.000 0.296 24 T C 0.706 175.453 174.700 0.078 0.000 1.205 24 T CA -0.002 62.141 62.100 0.073 0.000 1.009 24 T CB 1.877 70.811 68.868 0.109 0.000 1.368 24 T HN 0.142 nan 8.240 nan 0.000 0.509 25 T N -1.823 112.785 114.554 0.090 0.000 3.200 25 T HA 0.316 4.666 4.350 0.001 0.000 0.284 25 T C 0.634 175.405 174.700 0.118 0.000 1.009 25 T CA 0.291 62.447 62.100 0.094 0.000 0.907 25 T CB -0.587 68.332 68.868 0.086 0.000 1.120 25 T HN 1.075 nan 8.240 nan 0.000 0.534 26 T N 1.314 115.949 114.554 0.135 0.000 2.767 26 T HA 0.606 4.957 4.350 0.001 0.000 0.288 26 T C 0.120 174.848 174.700 0.047 0.000 0.963 26 T CA -0.824 61.349 62.100 0.122 0.000 1.019 26 T CB 0.387 69.338 68.868 0.138 0.000 0.923 26 T HN 0.319 nan 8.240 nan 0.000 0.468 27 L N 3.833 125.026 121.223 -0.050 0.000 2.499 27 L HA 0.171 4.511 4.340 0.001 0.000 0.273 27 L C 1.191 177.941 176.870 -0.201 0.000 1.195 27 L CA -0.250 54.573 54.840 -0.028 0.000 0.882 27 L CB 0.292 42.481 42.059 0.217 0.000 1.133 27 L HN 0.665 nan 8.230 nan 0.000 0.483 28 K N 3.328 123.509 120.400 -0.366 0.000 2.511 28 K HA -0.031 4.289 4.320 0.001 0.000 0.280 28 K C -0.376 176.193 176.600 -0.051 0.000 1.008 28 K CA 0.321 56.165 56.287 -0.738 0.000 1.050 28 K CB 0.053 32.044 32.500 -0.849 0.000 0.889 28 K HN 0.630 nan 8.250 nan 0.000 0.484 29 N N 0.433 119.147 118.700 0.022 0.000 2.416 29 N HA 0.175 4.916 4.740 0.001 0.000 0.276 29 N C -0.395 175.133 175.510 0.030 0.000 1.261 29 N CA -1.045 52.052 53.050 0.078 0.000 0.790 29 N CB 1.142 39.678 38.487 0.082 0.000 1.554 29 N HN 0.155 nan 8.380 nan 0.000 0.481 30 K N -0.647 119.633 120.400 -0.201 0.000 2.362 30 K HA -0.055 4.266 4.320 0.001 0.000 0.200 30 K C 0.351 176.860 176.600 -0.152 0.000 1.046 30 K CA 1.164 57.334 56.287 -0.195 0.000 0.952 30 K CB -0.322 31.996 32.500 -0.304 0.000 0.753 30 K HN 0.488 nan 8.250 nan 0.000 0.466 31 Y N -0.081 120.286 120.300 0.111 0.000 2.373 31 Y HA 0.046 4.597 4.550 0.001 0.000 0.293 31 Y C 1.679 177.638 175.900 0.098 0.000 1.129 31 Y CA 0.635 58.794 58.100 0.099 0.000 1.226 31 Y CB -0.340 38.191 38.460 0.119 0.000 1.000 31 Y HN 0.189 nan 8.280 nan 0.000 0.549 32 G N 0.790 109.743 108.800 0.255 0.000 2.160 32 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 32 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 32 G C -0.125 174.823 174.900 0.080 0.000 1.022 32 G CA 0.068 45.276 45.100 0.179 0.000 0.741 32 G HN 0.348 nan 8.290 nan 0.000 0.508 33 I N 0.307 120.972 120.570 0.158 0.000 2.307 33 I HA 0.236 4.406 4.170 0.001 0.000 0.287 33 I C 1.410 177.503 176.117 -0.039 0.000 1.054 33 I CA -0.572 60.779 61.300 0.085 0.000 1.218 33 I CB 1.124 39.255 38.000 0.219 0.000 1.398 33 I HN 0.044 nan 8.210 nan 0.000 0.475 34 K N 3.337 123.579 120.400 -0.263 0.000 2.296 34 K HA -0.034 4.287 4.320 0.001 0.000 0.200 34 K C 0.702 177.259 176.600 -0.071 0.000 1.048 34 K CA 0.324 56.388 56.287 -0.373 0.000 0.966 34 K CB -0.085 32.118 32.500 -0.494 0.000 0.754 34 K HN 0.494 nan 8.250 nan 0.000 0.466 35 N N 1.599 120.297 118.700 -0.003 0.000 2.475 35 N HA -0.014 4.726 4.740 0.001 0.000 0.267 35 N C 0.884 176.485 175.510 0.151 0.000 1.169 35 N CA -0.190 52.895 53.050 0.059 0.000 0.947 35 N CB 0.637 39.151 38.487 0.046 0.000 1.061 35 N HN 0.024 nan 8.380 nan 0.000 0.466 36 L N 3.899 125.215 121.223 0.155 0.000 1.976 36 L HA -0.208 4.132 4.340 0.001 0.000 0.209 36 L C 1.523 178.544 176.870 0.252 0.000 1.071 36 L CA 1.289 56.272 54.840 0.237 0.000 0.746 36 L CB -0.287 41.877 42.059 0.176 0.000 0.890 36 L HN 0.713 nan 8.230 nan 0.000 0.432 37 N N 0.215 119.003 118.700 0.145 0.000 2.106 37 N HA -0.152 4.588 4.740 0.001 0.000 0.188 37 N C 1.798 177.349 175.510 0.069 0.000 1.029 37 N CA 1.504 54.609 53.050 0.092 0.000 0.848 37 N CB -0.489 38.032 38.487 0.057 0.000 1.007 37 N HN 0.414 nan 8.380 nan 0.000 0.423 38 A N 1.131 123.998 122.820 0.077 0.000 1.917 38 A HA -0.197 4.123 4.320 0.001 0.000 0.219 38 A C 2.125 179.747 177.584 0.062 0.000 1.182 38 A CA 1.401 53.465 52.037 0.045 0.000 0.633 38 A CB -1.067 17.962 19.000 0.048 0.000 0.819 38 A HN 0.338 nan 8.150 nan 0.000 0.448 39 F N 0.618 120.580 119.950 0.020 0.000 2.102 39 F HA -0.136 4.391 4.527 0.001 0.000 0.298 39 F C 1.857 177.680 175.800 0.039 0.000 1.105 39 F CA 1.779 59.810 58.000 0.051 0.000 1.239 39 F CB -0.523 38.568 39.000 0.151 0.000 0.991 39 F HN 0.141 nan 8.300 nan 0.000 0.474 40 L N 0.164 121.207 121.223 -0.300 0.000 2.083 40 L HA -0.206 4.135 4.340 0.001 0.000 0.209 40 L C 2.566 179.270 176.870 -0.277 0.000 1.083 40 L CA 1.877 56.478 54.840 -0.398 0.000 0.752 40 L CB -0.850 41.149 42.059 -0.100 0.000 0.899 40 L HN 0.303 nan 8.230 nan 0.000 0.433 41 E N 0.219 120.317 120.200 -0.169 0.000 2.031 41 E HA -0.245 4.105 4.350 0.001 0.000 0.193 41 E C 2.281 178.776 176.600 -0.176 0.000 0.994 41 E CA 1.043 57.365 56.400 -0.130 0.000 0.800 41 E CB 0.135 29.781 29.700 -0.091 0.000 0.752 41 E HN 0.121 nan 8.360 nan 0.000 0.447 42 K N 0.773 121.020 120.400 -0.255 0.000 2.032 42 K HA -0.169 4.151 4.320 0.001 0.000 0.209 42 K C 2.329 178.723 176.600 -0.343 0.000 1.048 42 K CA 1.258 57.322 56.287 -0.372 0.000 0.927 42 K CB -1.068 31.076 32.500 -0.594 0.000 0.712 42 K HN 0.333 nan 8.250 nan 0.000 0.441 43 C N 0.585 119.654 119.300 -0.385 0.000 2.413 43 C HA -0.091 4.369 4.460 0.001 0.000 0.276 43 C C 3.063 177.959 174.990 -0.157 0.000 1.248 43 C CA 1.849 60.712 59.018 -0.258 0.000 1.742 43 C CB -1.024 26.354 27.740 -0.604 0.000 2.017 43 C HN 0.576 nan 8.230 nan 0.000 0.481 44 S N -1.211 114.393 115.700 -0.160 0.000 2.355 44 S HA -0.249 4.221 4.470 0.001 0.000 0.222 44 S C 1.838 176.391 174.600 -0.078 0.000 1.031 44 S CA 1.971 60.112 58.200 -0.098 0.000 0.993 44 S CB -0.812 62.342 63.200 -0.077 0.000 0.859 44 S HN 0.901 nan 8.310 nan 0.000 0.453 45 H N 0.623 119.606 119.070 -0.145 0.000 2.353 45 H HA -0.091 4.465 4.556 0.001 0.000 0.298 45 H C 1.649 176.905 175.328 -0.119 0.000 1.103 45 H CA 2.390 58.363 56.048 -0.125 0.000 1.293 45 H CB -0.314 29.368 29.762 -0.133 0.000 1.372 45 H HN 0.393 nan 8.280 nan 0.000 0.501 46 D N -1.129 119.272 120.400 0.002 0.000 2.103 46 D HA -0.122 4.518 4.640 0.001 0.000 0.199 46 D C 2.383 178.587 176.300 -0.160 0.000 0.978 46 D CA 2.091 56.073 54.000 -0.030 0.000 0.829 46 D CB -0.660 40.179 40.800 0.066 0.000 0.981 46 D HN 0.613 nan 8.370 nan 0.000 0.464 47 T N -1.064 113.358 114.554 -0.220 0.000 2.881 47 T HA -0.055 4.296 4.350 0.001 0.000 0.270 47 T C 2.038 176.572 174.700 -0.277 0.000 1.068 47 T CA 1.264 63.149 62.100 -0.358 0.000 1.131 47 T CB -0.384 68.209 68.868 -0.459 0.000 0.871 47 T HN 0.094 nan 8.240 nan 0.000 0.479 48 A N 2.315 125.002 122.820 -0.222 0.000 1.877 48 A HA -0.062 4.258 4.320 0.001 0.000 0.216 48 A C 2.456 179.919 177.584 -0.202 0.000 1.186 48 A CA 1.632 53.548 52.037 -0.201 0.000 0.620 48 A CB -0.609 18.262 19.000 -0.214 0.000 0.822 48 A HN 0.543 nan 8.150 nan 0.000 0.443 49 K N -0.381 119.880 120.400 -0.232 0.000 2.057 49 K HA -0.078 4.242 4.320 0.001 0.000 0.207 49 K C 2.315 178.823 176.600 -0.152 0.000 1.049 49 K CA 1.080 57.257 56.287 -0.184 0.000 0.931 49 K CB -0.338 32.060 32.500 -0.170 0.000 0.714 49 K HN 0.451 nan 8.250 nan 0.000 0.440 50 A N 1.394 124.105 122.820 -0.181 0.000 1.908 50 A HA -0.197 4.123 4.320 0.001 0.000 0.218 50 A C 2.145 179.625 177.584 -0.173 0.000 1.181 50 A CA 1.438 53.360 52.037 -0.192 0.000 0.627 50 A CB -0.379 18.452 19.000 -0.281 0.000 0.818 50 A HN 0.148 nan 8.150 nan 0.000 0.445 51 M N -0.963 118.530 119.600 -0.178 0.000 2.080 51 M HA -0.139 4.341 4.480 0.001 0.000 0.260 51 M C 2.133 178.381 176.300 -0.086 0.000 1.068 51 M CA 1.467 56.688 55.300 -0.131 0.000 1.109 51 M CB -1.142 31.387 32.600 -0.119 0.000 1.342 51 M HN 0.362 nan 8.290 nan 0.000 0.405 52 I N 1.172 121.690 120.570 -0.087 0.000 2.194 52 I HA -0.328 3.842 4.170 0.001 0.000 0.246 52 I C 2.053 178.141 176.117 -0.050 0.000 1.093 52 I CA 1.420 62.683 61.300 -0.062 0.000 1.355 52 I CB -0.894 37.065 38.000 -0.069 0.000 1.046 52 I HN 0.327 nan 8.210 nan 0.000 0.413 53 N N 0.004 118.667 118.700 -0.062 0.000 2.171 53 N HA -0.066 4.674 4.740 0.001 0.000 0.184 53 N C 2.021 177.511 175.510 -0.033 0.000 1.021 53 N CA 1.043 54.065 53.050 -0.046 0.000 0.854 53 N CB -0.478 37.975 38.487 -0.056 0.000 0.994 53 N HN 0.293 nan 8.380 nan 0.000 0.426 54 L N 1.068 122.260 121.223 -0.051 0.000 2.042 54 L HA -0.117 4.223 4.340 0.001 0.000 0.210 54 L C 2.330 179.209 176.870 0.014 0.000 1.076 54 L CA 1.143 55.966 54.840 -0.029 0.000 0.749 54 L CB -0.173 41.842 42.059 -0.073 0.000 0.893 54 L HN 0.152 nan 8.230 nan 0.000 0.432 55 R N -0.480 120.024 120.500 0.007 0.000 2.159 55 R HA -0.166 4.174 4.340 0.001 0.000 0.237 55 R C 2.025 178.342 176.300 0.029 0.000 1.131 55 R CA 0.967 57.084 56.100 0.029 0.000 0.982 55 R CB -0.188 30.122 30.300 0.018 0.000 0.868 55 R HN 0.422 nan 8.270 nan 0.000 0.453 56 E N 1.159 121.369 120.200 0.016 0.000 2.107 56 E HA -0.115 4.235 4.350 0.001 0.000 0.191 56 E C 0.567 177.182 176.600 0.024 0.000 0.982 56 E CA 0.591 56.999 56.400 0.014 0.000 0.809 56 E CB -0.092 29.610 29.700 0.004 0.000 0.756 56 E HN 0.565 nan 8.360 nan 0.000 0.459 57 E N 1.152 121.375 120.200 0.039 0.000 2.390 57 E HA 0.154 4.505 4.350 0.001 0.000 0.261 57 E C -0.391 176.238 176.600 0.048 0.000 1.076 57 E CA -0.271 56.159 56.400 0.050 0.000 0.905 57 E CB 0.695 30.446 29.700 0.085 0.000 0.984 57 E HN -0.303 nan 8.360 nan 0.000 0.427 58 S N 1.791 117.505 115.700 0.024 0.000 2.566 58 S HA 0.077 4.547 4.470 0.001 0.000 0.280 58 S C 0.395 174.986 174.600 -0.016 0.000 1.343 58 S CA -0.500 57.698 58.200 -0.004 0.000 1.036 58 S CB 0.174 63.356 63.200 -0.030 0.000 0.866 58 S HN 0.364 nan 8.310 nan 0.000 0.526 59 L N 3.639 124.836 121.223 -0.044 0.000 2.417 59 L HA 0.362 4.702 4.340 0.001 0.000 0.268 59 L C -1.578 175.129 176.870 -0.272 0.000 1.158 59 L CA -1.616 53.152 54.840 -0.120 0.000 0.819 59 L CB -0.142 41.902 42.059 -0.025 0.000 1.112 59 L HN 0.459 nan 8.230 nan 0.000 0.458 60 P HA 0.145 nan 4.420 nan 0.000 0.278 60 P C -0.062 176.937 177.300 -0.502 0.000 1.258 60 P CA -0.650 62.093 63.100 -0.594 0.000 0.811 60 P CB 0.837 31.944 31.700 -0.989 0.000 1.063 61 E N 0.156 120.112 120.200 -0.406 0.000 2.106 61 E HA -0.140 4.211 4.350 0.001 0.000 0.192 61 E C -0.304 175.945 176.600 -0.585 0.000 0.984 61 E CA 1.122 57.236 56.400 -0.477 0.000 0.806 61 E CB -0.411 28.969 29.700 -0.533 0.000 0.750 61 E HN 0.443 nan 8.360 nan 0.000 0.458 62 Y N -0.606 119.549 120.300 -0.242 0.000 2.446 62 Y HA 0.416 4.966 4.550 0.001 0.000 0.345 62 Y C -0.807 174.894 175.900 -0.331 0.000 0.984 62 Y CA -1.340 56.672 58.100 -0.148 0.000 1.058 62 Y CB 1.438 39.858 38.460 -0.067 0.000 1.220 62 Y HN -0.131 nan 8.280 nan 0.000 0.455 63 F N 3.714 123.700 119.950 0.060 0.000 2.308 63 F HA 0.351 4.878 4.527 0.001 0.000 0.370 63 F C -0.426 175.534 175.800 0.266 0.000 1.100 63 F CA -0.577 57.421 58.000 -0.003 0.000 1.108 63 F CB 0.603 39.506 39.000 -0.163 0.000 1.293 63 F HN 0.541 nan 8.300 nan 0.000 0.478 64 D N -1.102 119.577 120.400 0.465 0.000 2.744 64 D HA 0.179 4.819 4.640 0.001 0.000 0.304 64 D C 0.839 177.385 176.300 0.411 0.000 1.179 64 D CA -0.494 53.735 54.000 0.382 0.000 1.024 64 D CB 0.377 41.293 40.800 0.194 0.000 1.453 64 D HN 0.243 nan 8.370 nan 0.000 0.529 65 T N -3.028 111.661 114.554 0.224 0.000 2.881 65 T HA -0.051 4.299 4.350 0.001 0.000 0.270 65 T C 1.928 176.747 174.700 0.200 0.000 1.068 65 T CA 1.498 63.695 62.100 0.162 0.000 1.131 65 T CB -0.708 68.195 68.868 0.058 0.000 0.871 65 T HN 0.574 nan 8.240 nan 0.000 0.479 66 A N 0.749 123.681 122.820 0.187 0.000 1.917 66 A HA -0.096 4.225 4.320 0.001 0.000 0.219 66 A C 2.179 179.922 177.584 0.266 0.000 1.182 66 A CA 1.794 53.934 52.037 0.172 0.000 0.633 66 A CB -1.288 17.785 19.000 0.123 0.000 0.819 66 A HN 0.621 nan 8.150 nan 0.000 0.448 67 Y N -0.123 120.293 120.300 0.194 0.000 2.220 67 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 67 Y C 2.047 178.172 175.900 0.375 0.000 1.129 67 Y CA 1.260 59.494 58.100 0.223 0.000 1.161 67 Y CB -0.347 38.167 38.460 0.089 0.000 0.997 67 Y HN 0.243 nan 8.280 nan 0.000 0.522 68 L N -0.977 120.522 121.223 0.462 0.000 2.043 68 L HA -0.340 4.001 4.340 0.001 0.000 0.212 68 L C 2.303 179.350 176.870 0.296 0.000 1.075 68 L CA 2.085 57.138 54.840 0.355 0.000 0.752 68 L CB -0.717 41.466 42.059 0.206 0.000 0.891 68 L HN 0.420 nan 8.230 nan 0.000 0.432 69 C N -1.388 118.098 119.300 0.310 0.000 2.446 69 C HA -0.169 4.291 4.460 0.001 0.000 0.277 69 C C 2.605 177.696 174.990 0.167 0.000 1.275 69 C CA 0.838 60.031 59.018 0.292 0.000 1.727 69 C CB -1.166 26.686 27.740 0.186 0.000 2.010 69 C HN 0.663 nan 8.230 nan 0.000 0.486 70 H N 1.035 120.131 119.070 0.044 0.000 2.319 70 H HA -0.111 4.446 4.556 0.001 0.000 0.299 70 H C 1.908 177.191 175.328 -0.076 0.000 1.092 70 H CA 1.992 58.032 56.048 -0.013 0.000 1.302 70 H CB -0.399 29.361 29.762 -0.002 0.000 1.373 70 H HN 0.438 nan 8.280 nan 0.000 0.497 71 I N -0.203 120.218 120.570 -0.247 0.000 2.208 71 I HA -0.342 3.829 4.170 0.001 0.000 0.245 71 I C 2.612 178.600 176.117 -0.214 0.000 1.097 71 I CA 1.699 62.821 61.300 -0.297 0.000 1.363 71 I CB -0.523 37.344 38.000 -0.222 0.000 1.051 71 I HN 0.482 nan 8.210 nan 0.000 0.413 72 H N 0.803 119.740 119.070 -0.221 0.000 2.326 72 H HA -0.184 4.373 4.556 0.001 0.000 0.301 72 H C 2.204 177.504 175.328 -0.048 0.000 1.081 72 H CA 1.631 57.556 56.048 -0.206 0.000 1.334 72 H CB -0.002 29.385 29.762 -0.625 0.000 1.385 72 H HN 0.321 nan 8.280 nan 0.000 0.504 73 Q N 0.480 120.327 119.800 0.079 0.000 2.096 73 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 73 Q C 2.082 178.033 176.000 -0.083 0.000 0.982 73 Q CA 1.409 57.239 55.803 0.044 0.000 0.850 73 Q CB 0.102 28.852 28.738 0.021 0.000 0.901 73 Q HN 0.547 nan 8.270 nan 0.000 0.422 74 Q N -0.046 119.611 119.800 -0.238 0.000 2.123 74 Q HA -0.010 4.330 4.340 0.001 0.000 0.199 74 Q C 2.346 178.178 176.000 -0.281 0.000 0.966 74 Q CA 0.671 56.312 55.803 -0.270 0.000 0.845 74 Q CB -0.115 28.384 28.738 -0.398 0.000 0.907 74 Q HN 0.412 nan 8.270 nan 0.000 0.439 75 L N -0.967 120.027 121.223 -0.381 0.000 2.141 75 L HA -0.089 4.251 4.340 0.001 0.000 0.209 75 L C 1.015 177.398 176.870 -0.812 0.000 1.094 75 L CA 0.902 55.363 54.840 -0.633 0.000 0.763 75 L CB -0.068 41.477 42.059 -0.857 0.000 0.908 75 L HN 0.100 nan 8.230 nan 0.000 0.437 76 F N -0.951 118.829 119.950 -0.284 0.000 2.698 76 F HA 0.108 4.636 4.527 0.001 0.000 0.304 76 F C 1.802 177.465 175.800 -0.229 0.000 1.108 76 F CA -0.506 57.325 58.000 -0.283 0.000 1.263 76 F CB -0.080 38.746 39.000 -0.290 0.000 1.013 76 F HN -0.062 nan 8.300 nan 0.000 0.532 77 K N -0.442 119.920 120.400 -0.063 0.000 2.152 77 K HA -0.141 4.179 4.320 0.001 0.000 0.206 77 K C 0.976 177.529 176.600 -0.078 0.000 1.048 77 K CA 1.822 58.081 56.287 -0.046 0.000 0.933 77 K CB -0.241 32.234 32.500 -0.042 0.000 0.721 77 K HN 0.045 nan 8.250 nan 0.000 0.447 78 N N -0.081 118.555 118.700 -0.107 0.000 2.398 78 N HA 0.018 4.758 4.740 0.001 0.000 0.188 78 N C 0.547 175.849 175.510 -0.348 0.000 1.122 78 N CA 0.846 53.814 53.050 -0.136 0.000 0.866 78 N CB 0.678 39.147 38.487 -0.029 0.000 0.970 78 N HN 0.331 nan 8.380 nan 0.000 0.462 79 T N -1.012 113.320 114.554 -0.370 0.000 3.114 79 T HA 0.290 4.641 4.350 0.001 0.000 0.240 79 T C 0.217 174.521 174.700 -0.661 0.000 0.983 79 T CA 0.226 61.935 62.100 -0.651 0.000 1.151 79 T CB 0.359 68.888 68.868 -0.565 0.000 0.974 79 T HN -0.045 nan 8.240 nan 0.000 0.442 80 F N 1.653 121.421 119.950 -0.303 0.000 2.469 80 F HA 0.416 4.944 4.527 0.001 0.000 0.332 80 F C 1.283 176.807 175.800 -0.459 0.000 1.103 80 F CA -0.984 56.666 58.000 -0.585 0.000 0.979 80 F CB 1.833 39.992 39.000 -1.401 0.000 1.137 80 F HN -0.014 nan 8.300 nan 0.000 0.463 81 E N 2.699 122.844 120.200 -0.092 0.000 2.153 81 E HA -0.170 4.180 4.350 0.001 0.000 0.194 81 E C 1.075 177.585 176.600 -0.150 0.000 0.988 81 E CA 1.238 57.662 56.400 0.039 0.000 0.811 81 E CB 0.019 29.912 29.700 0.322 0.000 0.746 81 E HN 0.704 nan 8.360 nan 0.000 0.466 82 W N -0.471 120.519 121.300 -0.516 0.000 3.305 82 W HA 0.576 5.236 4.660 0.001 0.000 0.392 82 W C 1.234 177.721 176.519 -0.052 0.000 1.121 82 W CA 0.099 56.904 57.345 -0.899 0.000 1.909 82 W CB -0.469 28.113 29.460 -1.463 0.000 1.065 82 W HN -0.094 nan 8.180 nan 0.000 0.714 83 A N 2.620 125.439 122.820 -0.003 0.000 1.896 83 A HA -0.204 4.116 4.320 0.001 0.000 0.220 83 A C 2.297 180.114 177.584 0.390 0.000 1.206 83 A CA 2.842 54.984 52.037 0.176 0.000 0.647 83 A CB -1.500 17.579 19.000 0.131 0.000 0.828 83 A HN 0.429 nan 8.150 nan 0.000 0.455 84 G N -2.895 106.047 108.800 0.236 0.000 2.848 84 G HA2 0.255 4.215 3.960 0.001 0.000 0.208 84 G HA3 0.255 4.215 3.960 0.001 0.000 0.208 84 G C 0.219 175.088 174.900 -0.052 0.000 1.152 84 G CA 0.065 45.193 45.100 0.048 0.000 0.789 84 G HN 0.475 nan 8.290 nan 0.000 0.531 85 Y N -0.100 120.306 120.300 0.177 0.000 2.334 85 Y HA 0.492 5.042 4.550 0.001 0.000 0.328 85 Y C 0.773 176.664 175.900 -0.015 0.000 1.130 85 Y CA -1.055 57.093 58.100 0.079 0.000 1.163 85 Y CB 1.336 39.824 38.460 0.046 0.000 1.207 85 Y HN -0.179 nan 8.280 nan 0.000 0.471 86 L N 3.526 124.694 121.223 -0.091 0.000 2.472 86 L HA 0.254 4.594 4.340 0.001 0.000 0.260 86 L C 1.681 178.383 176.870 -0.280 0.000 1.209 86 L CA -0.292 54.326 54.840 -0.370 0.000 0.817 86 L CB 0.684 42.520 42.059 -0.370 0.000 1.106 86 L HN 0.748 nan 8.230 nan 0.000 0.479 87 R N 0.778 121.107 120.500 -0.285 0.000 2.276 87 R HA -0.081 4.260 4.340 0.001 0.000 0.203 87 R C 1.495 177.740 176.300 -0.092 0.000 1.017 87 R CA 0.912 56.877 56.100 -0.224 0.000 1.010 87 R CB -0.299 29.833 30.300 -0.280 0.000 0.900 87 R HN 0.820 nan 8.270 nan 0.000 0.469 88 H N -0.101 118.896 119.070 -0.122 0.000 2.562 88 H HA 0.188 4.745 4.556 0.001 0.000 0.267 88 H C 0.252 175.553 175.328 -0.046 0.000 0.959 88 H CA -0.425 55.576 56.048 -0.079 0.000 1.204 88 H CB 0.170 29.882 29.762 -0.083 0.000 1.430 88 H HN 0.038 nan 8.280 nan 0.000 0.545 89 I N 4.689 124.963 120.570 -0.494 0.000 2.421 89 I HA 0.161 4.332 4.170 0.001 0.000 0.291 89 I C -2.192 173.854 176.117 -0.118 0.000 1.089 89 I CA -2.445 58.693 61.300 -0.270 0.000 1.354 89 I CB 0.615 38.493 38.000 -0.202 0.000 1.413 89 I HN -0.004 nan 8.210 nan 0.000 0.513 90 P HA 0.111 nan 4.420 nan 0.000 0.268 90 P C -0.810 176.422 177.300 -0.114 0.000 1.204 90 P CA 0.085 63.124 63.100 -0.101 0.000 0.768 90 P CB 0.298 31.938 31.700 -0.099 0.000 0.842 91 F N 2.415 122.159 119.950 -0.344 0.000 2.507 91 F HA 0.350 4.878 4.527 0.001 0.000 0.328 91 F C -0.405 175.123 175.800 -0.453 0.000 1.136 91 F CA -0.322 57.408 58.000 -0.449 0.000 0.930 91 F CB 1.257 39.931 39.000 -0.543 0.000 1.166 91 F HN 0.065 nan 8.300 nan 0.000 0.436 92 T N 7.119 121.087 114.554 -0.977 0.000 2.728 92 T HA 0.312 4.663 4.350 0.001 0.000 0.296 92 T C -0.107 174.118 174.700 -0.792 0.000 0.940 92 T CA -0.028 61.681 62.100 -0.651 0.000 1.013 92 T CB -0.099 68.504 68.868 -0.441 0.000 0.912 92 T HN 0.303 nan 8.240 nan 0.000 0.484 93 F N 1.216 121.007 119.950 -0.265 0.000 2.480 93 F HA 0.337 4.864 4.527 0.001 0.000 0.319 93 F C 1.821 177.562 175.800 -0.099 0.000 1.230 93 F CA -0.513 57.465 58.000 -0.038 0.000 1.285 93 F CB 0.348 39.389 39.000 0.068 0.000 1.208 93 F HN 0.626 nan 8.300 nan 0.000 0.579 94 A N 0.614 123.554 122.820 0.201 0.000 2.015 94 A HA -0.186 4.134 4.320 0.001 0.000 0.219 94 A C 1.746 179.378 177.584 0.080 0.000 1.163 94 A CA 1.577 53.670 52.037 0.094 0.000 0.646 94 A CB -1.047 18.018 19.000 0.109 0.000 0.806 94 A HN 0.831 nan 8.150 nan 0.000 0.448 95 D N -2.057 118.412 120.400 0.114 0.000 2.350 95 D HA 0.195 4.836 4.640 0.001 0.000 0.216 95 D C 1.270 177.578 176.300 0.012 0.000 0.968 95 D CA 1.449 55.480 54.000 0.052 0.000 0.894 95 D CB -0.431 40.385 40.800 0.026 0.000 0.909 95 D HN 0.774 nan 8.370 nan 0.000 0.520 96 G N -0.651 108.153 108.800 0.006 0.000 2.284 96 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 96 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 96 G C 0.558 175.402 174.900 -0.094 0.000 1.009 96 G CA 0.254 45.326 45.100 -0.047 0.000 0.625 96 G HN 0.822 nan 8.290 nan 0.000 0.501 97 T N -0.064 114.422 114.554 -0.113 0.000 2.868 97 T HA 0.563 4.913 4.350 0.001 0.000 0.292 97 T C 0.275 174.876 174.700 -0.164 0.000 1.028 97 T CA 0.945 62.868 62.100 -0.295 0.000 1.059 97 T CB 1.860 70.418 68.868 -0.517 0.000 0.991 97 T HN 1.555 nan 8.240 nan 0.000 0.531 98 T N -1.232 113.160 114.554 -0.269 0.000 2.861 98 T HA 0.711 5.062 4.350 0.001 0.000 0.287 98 T C -0.709 173.927 174.700 -0.108 0.000 1.003 98 T CA -0.666 61.344 62.100 -0.150 0.000 0.977 98 T CB 1.350 70.103 68.868 -0.190 0.000 0.996 98 T HN 1.195 nan 8.240 nan 0.000 0.448 99 A N 2.070 124.785 122.820 -0.176 0.000 2.413 99 A HA 1.059 5.380 4.320 0.001 0.000 0.307 99 A C -0.386 176.928 177.584 -0.450 0.000 1.087 99 A CA -0.606 51.186 52.037 -0.408 0.000 0.750 99 A CB 1.478 19.948 19.000 -0.884 0.000 1.296 99 A HN 1.955 nan 8.150 nan 0.000 0.423 100 A N 0.807 123.458 122.820 -0.283 0.000 2.594 100 A HA 0.689 5.010 4.320 0.001 0.000 0.296 100 A C -1.016 176.619 177.584 0.083 0.000 1.061 100 A CA -0.028 51.984 52.037 -0.042 0.000 0.689 100 A CB 0.989 19.951 19.000 -0.062 0.000 1.280 100 A HN 1.511 nan 8.150 nan 0.000 0.406 101 M N 3.857 123.518 119.600 0.101 0.000 2.720 101 M HA 0.312 4.793 4.480 0.001 0.000 0.250 101 M C -2.070 174.223 176.300 -0.012 0.000 1.280 101 M CA -1.778 53.542 55.300 0.032 0.000 0.579 101 M CB 1.302 33.892 32.600 -0.017 0.000 1.469 101 M HN 0.489 nan 8.290 nan 0.000 0.416 102 P HA -0.167 nan 4.420 nan 0.000 0.215 102 P C -0.134 177.158 177.300 -0.014 0.000 1.153 102 P CA 1.351 64.455 63.100 0.006 0.000 0.853 102 P CB 0.121 31.825 31.700 0.007 0.000 0.788 103 E N -1.279 118.913 120.200 -0.014 0.000 2.151 103 E HA 0.259 4.609 4.350 0.001 0.000 0.275 103 E C 0.724 177.317 176.600 -0.012 0.000 0.936 103 E CA -0.434 55.960 56.400 -0.009 0.000 0.777 103 E CB 1.047 30.740 29.700 -0.011 0.000 1.108 103 E HN -0.211 nan 8.360 nan 0.000 0.401 104 M N 3.367 122.970 119.600 0.005 0.000 2.287 104 M HA 0.072 4.552 4.480 0.001 0.000 0.266 104 M C -0.456 175.854 176.300 0.016 0.000 1.079 104 M CA 0.950 56.247 55.300 -0.005 0.000 1.146 104 M CB 0.451 33.038 32.600 -0.021 0.000 1.374 104 M HN 0.337 nan 8.290 nan 0.000 0.435 105 K N 2.359 122.775 120.400 0.027 0.000 5.317 105 K HA -0.078 4.242 4.320 0.001 0.000 0.733 105 K C -1.244 175.332 176.600 -0.041 0.000 1.375 105 K CA 0.247 56.524 56.287 -0.016 0.000 1.538 105 K CB -0.795 31.692 32.500 -0.022 0.000 2.164 105 K HN 0.381 nan 8.250 nan 0.000 0.332 106 R N 0.140 120.576 120.500 -0.106 0.000 2.541 106 R HA 0.374 4.714 4.340 0.001 0.000 0.254 106 R C 0.757 176.899 176.300 -0.263 0.000 1.130 106 R CA -0.623 55.343 56.100 -0.223 0.000 1.152 106 R CB 0.400 30.501 30.300 -0.332 0.000 1.222 106 R HN 0.491 nan 8.270 nan 0.000 0.579 107 T N -0.663 113.632 114.554 -0.432 0.000 2.899 107 T HA 0.139 4.490 4.350 0.001 0.000 0.295 107 T C 1.685 176.082 174.700 -0.506 0.000 1.033 107 T CA 0.293 62.096 62.100 -0.495 0.000 1.084 107 T CB 0.800 69.187 68.868 -0.801 0.000 0.979 107 T HN 0.571 nan 8.240 nan 0.000 0.532 108 G N 3.306 111.948 108.800 -0.263 0.000 2.469 108 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 108 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 108 G C 1.472 176.322 174.900 -0.084 0.000 1.136 108 G CA 1.073 46.102 45.100 -0.120 0.000 0.759 108 G HN 0.960 nan 8.290 nan 0.000 0.562 109 W N 0.763 122.042 121.300 -0.035 0.000 2.584 109 W HA 0.331 4.991 4.660 0.001 0.000 0.264 109 W C 0.516 177.004 176.519 -0.052 0.000 1.264 109 W CA -0.215 57.108 57.345 -0.037 0.000 1.306 109 W CB -0.341 29.101 29.460 -0.029 0.000 1.110 109 W HN 0.031 nan 8.180 nan 0.000 0.606 110 K N 2.003 122.117 120.400 -0.476 0.000 2.168 110 K HA 0.017 4.337 4.320 0.001 0.000 0.258 110 K C 0.504 176.957 176.600 -0.245 0.000 1.010 110 K CA -0.522 55.528 56.287 -0.395 0.000 0.929 110 K CB 0.413 32.518 32.500 -0.659 0.000 0.998 110 K HN -0.230 nan 8.250 nan 0.000 0.479 111 N N 1.229 119.802 118.700 -0.211 0.000 2.468 111 N HA -0.006 4.734 4.740 0.001 0.000 0.265 111 N C -1.122 174.211 175.510 -0.296 0.000 1.199 111 N CA -0.033 52.899 53.050 -0.197 0.000 0.928 111 N CB 0.797 39.187 38.487 -0.163 0.000 1.059 111 N HN 0.563 nan 8.380 nan 0.000 0.467 112 A N 5.235 127.927 122.820 -0.213 0.000 2.444 112 A HA 0.242 4.562 4.320 0.001 0.000 0.273 112 A C 0.182 177.656 177.584 -0.184 0.000 1.136 112 A CA -0.373 51.544 52.037 -0.200 0.000 0.799 112 A CB -0.440 18.498 19.000 -0.103 0.000 1.081 112 A HN 0.690 nan 8.150 nan 0.000 0.509 113 F N 1.484 121.366 119.950 -0.113 0.000 2.657 113 F HA 0.173 4.700 4.527 0.001 0.000 0.347 113 F C 1.528 177.283 175.800 -0.075 0.000 1.180 113 F CA 0.688 58.631 58.000 -0.094 0.000 1.383 113 F CB 0.609 39.538 39.000 -0.119 0.000 1.077 113 F HN 0.741 nan 8.300 nan 0.000 0.622 114 A N 2.486 125.409 122.820 0.172 0.000 2.498 114 A HA 0.378 4.698 4.320 0.001 0.000 0.239 114 A C -0.583 177.012 177.584 0.018 0.000 1.068 114 A CA -0.220 51.844 52.037 0.045 0.000 0.766 114 A CB -0.212 18.786 19.000 -0.003 0.000 1.003 114 A HN 0.539 nan 8.150 nan 0.000 0.497 115 I N 2.513 123.074 120.570 -0.015 0.000 2.354 115 I HA 0.507 4.677 4.170 0.001 0.000 0.286 115 I C 1.210 177.297 176.117 -0.050 0.000 1.007 115 I CA 1.117 62.403 61.300 -0.023 0.000 1.167 115 I CB 0.843 38.831 38.000 -0.020 0.000 1.320 115 I HN 1.142 nan 8.210 nan 0.000 0.458 116 G N 5.029 113.797 108.800 -0.053 0.000 2.686 116 G HA2 -0.369 3.592 3.960 0.001 0.000 0.329 116 G HA3 -0.369 3.592 3.960 0.001 0.000 0.329 116 G C 0.999 175.809 174.900 -0.150 0.000 1.187 116 G CA 0.701 45.765 45.100 -0.059 0.000 0.965 116 G HN 0.527 nan 8.290 nan 0.000 0.549 117 D N 1.456 121.790 120.400 -0.110 0.000 2.221 117 D HA -0.036 4.605 4.640 0.001 0.000 0.204 117 D C 2.287 178.491 176.300 -0.161 0.000 0.982 117 D CA 1.445 55.365 54.000 -0.133 0.000 0.857 117 D CB -0.262 40.496 40.800 -0.070 0.000 0.934 117 D HN 0.762 nan 8.370 nan 0.000 0.475 118 E N 0.251 120.373 120.200 -0.130 0.000 2.204 118 E HA -0.097 4.254 4.350 0.001 0.000 0.194 118 E C 2.248 178.756 176.600 -0.153 0.000 0.989 118 E CA 0.248 56.581 56.400 -0.111 0.000 0.824 118 E CB 0.063 29.721 29.700 -0.070 0.000 0.756 118 E HN 0.362 nan 8.360 nan 0.000 0.477 119 I N 0.851 121.276 120.570 -0.242 0.000 2.142 119 I HA -0.313 3.857 4.170 0.001 0.000 0.240 119 I C 2.740 178.663 176.117 -0.323 0.000 1.078 119 I CA 1.334 62.458 61.300 -0.295 0.000 1.343 119 I CB -0.199 37.566 38.000 -0.392 0.000 1.046 119 I HN 0.096 nan 8.210 nan 0.000 0.405 120 Q N 0.923 120.447 119.800 -0.459 0.000 2.123 120 Q HA -0.208 4.132 4.340 0.001 0.000 0.199 120 Q C 2.043 177.963 176.000 -0.133 0.000 0.966 120 Q CA 1.412 57.053 55.803 -0.270 0.000 0.845 120 Q CB 0.099 28.703 28.738 -0.223 0.000 0.907 120 Q HN 0.449 nan 8.270 nan 0.000 0.439 121 E N -0.778 119.346 120.200 -0.126 0.000 2.118 121 E HA -0.173 4.178 4.350 0.001 0.000 0.195 121 E C 1.807 178.372 176.600 -0.059 0.000 0.992 121 E CA 0.974 57.329 56.400 -0.074 0.000 0.804 121 E CB -0.186 29.475 29.700 -0.066 0.000 0.741 121 E HN 0.561 nan 8.360 nan 0.000 0.458 122 G N 0.840 109.596 108.800 -0.073 0.000 2.403 122 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 122 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 122 G C 1.551 176.426 174.900 -0.042 0.000 1.154 122 G CA 0.159 45.228 45.100 -0.050 0.000 0.784 122 G HN 0.073 nan 8.290 nan 0.000 0.538 123 L N -0.110 121.076 121.223 -0.062 0.000 2.141 123 L HA -0.085 4.256 4.340 0.001 0.000 0.209 123 L C 3.105 179.966 176.870 -0.015 0.000 1.094 123 L CA 0.911 55.724 54.840 -0.046 0.000 0.763 123 L CB -0.343 41.680 42.059 -0.060 0.000 0.908 123 L HN 0.265 nan 8.230 nan 0.000 0.437 124 Q N -0.240 119.549 119.800 -0.019 0.000 2.050 124 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 124 Q C 2.372 178.376 176.000 0.007 0.000 0.980 124 Q CA 1.602 57.403 55.803 -0.004 0.000 0.840 124 Q CB -0.086 28.645 28.738 -0.011 0.000 0.898 124 Q HN 0.383 nan 8.270 nan 0.000 0.424 125 R N 0.205 120.707 120.500 0.003 0.000 2.120 125 R HA -0.107 4.233 4.340 0.001 0.000 0.234 125 R C 2.256 178.576 176.300 0.032 0.000 1.123 125 R CA 0.931 57.039 56.100 0.015 0.000 0.975 125 R CB -0.227 30.078 30.300 0.008 0.000 0.866 125 R HN 0.223 nan 8.270 nan 0.000 0.446 126 L N 0.413 121.655 121.223 0.031 0.000 2.012 126 L HA -0.241 4.099 4.340 0.001 0.000 0.210 126 L C 1.674 178.593 176.870 0.083 0.000 1.073 126 L CA 1.323 56.195 54.840 0.054 0.000 0.748 126 L CB -0.420 41.655 42.059 0.027 0.000 0.891 126 L HN 0.164 nan 8.230 nan 0.000 0.431 127 D N -0.826 119.617 120.400 0.071 0.000 2.097 127 D HA -0.199 4.441 4.640 0.001 0.000 0.197 127 D C 2.076 178.419 176.300 0.073 0.000 0.984 127 D CA 0.894 54.946 54.000 0.087 0.000 0.826 127 D CB -0.196 40.639 40.800 0.057 0.000 0.973 127 D HN 0.180 nan 8.370 nan 0.000 0.460 128 Q N 0.576 120.405 119.800 0.049 0.000 2.029 128 Q HA -0.192 4.149 4.340 0.001 0.000 0.209 128 Q C 2.071 178.105 176.000 0.056 0.000 0.999 128 Q CA 3.187 59.014 55.803 0.041 0.000 0.857 128 Q CB -0.846 27.909 28.738 0.028 0.000 0.926 128 Q HN 0.414 nan 8.270 nan 0.000 0.415 129 T N -1.694 112.899 114.554 0.064 0.000 2.867 129 T HA -0.064 4.286 4.350 0.001 0.000 0.268 129 T C 1.952 176.708 174.700 0.092 0.000 1.057 129 T CA 1.165 63.306 62.100 0.070 0.000 1.136 129 T CB -0.413 68.495 68.868 0.067 0.000 0.874 129 T HN 0.273 nan 8.240 nan 0.000 0.466 130 L N 0.989 122.282 121.223 0.117 0.000 1.994 130 L HA 0.009 4.349 4.340 0.001 0.000 0.208 130 L C 3.362 180.321 176.870 0.150 0.000 1.071 130 L CA 1.406 56.337 54.840 0.151 0.000 0.745 130 L CB -0.813 41.370 42.059 0.205 0.000 0.892 130 L HN 0.395 nan 8.230 nan 0.000 0.431 131 A N -0.265 122.635 122.820 0.133 0.000 1.908 131 A HA -0.249 4.071 4.320 0.001 0.000 0.218 131 A C 2.102 179.750 177.584 0.107 0.000 1.181 131 A CA 1.837 53.950 52.037 0.127 0.000 0.627 131 A CB -0.497 18.545 19.000 0.070 0.000 0.818 131 A HN 0.480 nan 8.150 nan 0.000 0.445 132 E N -0.497 119.753 120.200 0.085 0.000 2.204 132 E HA -0.099 4.251 4.350 0.001 0.000 0.194 132 E C 0.869 177.515 176.600 0.077 0.000 0.989 132 E CA 0.946 57.388 56.400 0.071 0.000 0.824 132 E CB -0.022 29.712 29.700 0.056 0.000 0.756 132 E HN 0.538 nan 8.360 nan 0.000 0.477 133 K N 0.839 121.294 120.400 0.091 0.000 2.593 133 K HA 0.113 4.434 4.320 0.001 0.000 0.208 133 K C -0.483 176.183 176.600 0.109 0.000 1.051 133 K CA -0.202 56.140 56.287 0.093 0.000 1.111 133 K CB 0.484 33.037 32.500 0.089 0.000 0.849 133 K HN -0.023 nan 8.250 nan 0.000 0.479 134 N N 2.594 121.363 118.700 0.115 0.000 2.714 134 N HA -0.213 4.527 4.740 0.001 0.000 0.252 134 N C -0.840 174.750 175.510 0.132 0.000 1.014 134 N CA 0.883 54.005 53.050 0.119 0.000 0.735 134 N CB -1.599 36.942 38.487 0.091 0.000 0.924 134 N HN 0.391 nan 8.380 nan 0.000 0.540 135 N N -0.874 117.920 118.700 0.157 0.000 2.693 135 N HA -0.249 4.491 4.740 0.001 0.000 0.249 135 N C 0.118 175.719 175.510 0.151 0.000 1.119 135 N CA 1.216 54.354 53.050 0.147 0.000 0.717 135 N CB -1.432 37.160 38.487 0.174 0.000 1.071 135 N HN 0.731 nan 8.380 nan 0.000 0.555 136 L N -2.576 118.752 121.223 0.176 0.000 3.717 136 L HA -0.369 3.971 4.340 0.001 0.000 0.414 136 L C 1.636 178.682 176.870 0.294 0.000 1.228 136 L CA 0.907 55.899 54.840 0.254 0.000 0.918 136 L CB -1.921 40.331 42.059 0.322 0.000 1.865 136 L HN 0.404 nan 8.230 nan 0.000 0.922 137 Q N 0.957 120.861 119.800 0.173 0.000 1.946 137 Q HA -0.022 4.319 4.340 0.001 0.000 0.199 137 Q C 1.713 177.777 176.000 0.107 0.000 0.979 137 Q CA 1.485 57.355 55.803 0.112 0.000 0.834 137 Q CB -0.075 28.700 28.738 0.061 0.000 0.899 137 Q HN 0.637 nan 8.270 nan 0.000 0.431 138 G N 0.824 109.679 108.800 0.092 0.000 3.197 138 G HA2 0.357 4.317 3.960 0.001 0.000 0.257 138 G HA3 0.357 4.317 3.960 0.001 0.000 0.257 138 G C -0.817 174.150 174.900 0.112 0.000 0.835 138 G CA 0.067 45.213 45.100 0.077 0.000 2.001 138 G HN -0.090 nan 8.290 nan 0.000 0.625 139 L N 0.189 121.519 121.223 0.179 0.000 2.350 139 L HA 0.535 4.875 4.340 0.001 0.000 0.260 139 L C 0.679 177.710 176.870 0.269 0.000 1.015 139 L CA -0.770 54.194 54.840 0.206 0.000 0.821 139 L CB 2.062 44.271 42.059 0.250 0.000 1.370 139 L HN 0.207 nan 8.230 nan 0.000 0.416 140 T N -2.659 111.997 114.554 0.170 0.000 2.828 140 T HA 0.337 4.688 4.350 0.001 0.000 0.290 140 T C 1.231 175.936 174.700 0.008 0.000 1.019 140 T CA -0.500 61.689 62.100 0.147 0.000 1.031 140 T CB 0.860 69.773 68.868 0.075 0.000 1.001 140 T HN 0.502 nan 8.240 nan 0.000 0.531 141 R N 0.628 121.078 120.500 -0.084 0.000 2.094 141 R HA -0.158 4.182 4.340 0.001 0.000 0.239 141 R C 2.507 178.784 176.300 -0.038 0.000 1.137 141 R CA 2.224 58.178 56.100 -0.243 0.000 0.943 141 R CB -0.453 29.800 30.300 -0.079 0.000 0.850 141 R HN 0.806 nan 8.270 nan 0.000 0.433 142 E N 0.051 120.250 120.200 -0.001 0.000 2.049 142 E HA -0.258 4.093 4.350 0.001 0.000 0.198 142 E C 1.979 178.589 176.600 0.017 0.000 1.007 142 E CA 1.514 57.921 56.400 0.011 0.000 0.809 142 E CB -0.072 29.628 29.700 0.001 0.000 0.749 142 E HN 0.233 nan 8.360 nan 0.000 0.450 143 E N 0.499 120.718 120.200 0.031 0.000 2.058 143 E HA -0.207 4.144 4.350 0.001 0.000 0.194 143 E C 1.712 178.348 176.600 0.060 0.000 0.997 143 E CA 1.149 57.575 56.400 0.043 0.000 0.801 143 E CB -0.349 29.389 29.700 0.062 0.000 0.746 143 E HN 0.256 nan 8.360 nan 0.000 0.450 144 F N 1.186 121.094 119.950 -0.071 0.000 2.051 144 F HA -0.205 4.322 4.527 0.001 0.000 0.296 144 F C 1.904 177.704 175.800 0.000 0.000 1.122 144 F CA 1.967 59.934 58.000 -0.055 0.000 1.201 144 F CB -0.595 38.267 39.000 -0.231 0.000 0.978 144 F HN 0.038 nan 8.300 nan 0.000 0.472 145 N N 0.200 118.920 118.700 0.032 0.000 2.061 145 N HA -0.234 4.507 4.740 0.001 0.000 0.193 145 N C 2.196 177.590 175.510 -0.193 0.000 1.030 145 N CA 1.574 54.619 53.050 -0.008 0.000 0.856 145 N CB -1.037 37.544 38.487 0.156 0.000 1.023 145 N HN 0.388 nan 8.380 nan 0.000 0.424 146 S N 0.687 116.310 115.700 -0.128 0.000 2.370 146 S HA -0.130 4.340 4.470 0.001 0.000 0.226 146 S C 1.581 176.090 174.600 -0.151 0.000 1.033 146 S CA 1.088 59.209 58.200 -0.132 0.000 1.011 146 S CB -0.012 63.147 63.200 -0.069 0.000 0.852 146 S HN 0.260 nan 8.310 nan 0.000 0.457 147 E N 0.809 120.920 120.200 -0.149 0.000 2.112 147 E HA 0.057 4.408 4.350 0.001 0.000 0.190 147 E C 2.351 178.872 176.600 -0.132 0.000 0.979 147 E CA 0.941 57.272 56.400 -0.115 0.000 0.814 147 E CB -0.551 29.101 29.700 -0.080 0.000 0.762 147 E HN 0.591 nan 8.360 nan 0.000 0.460 148 A N 1.398 124.048 122.820 -0.283 0.000 1.898 148 A HA -0.111 4.209 4.320 0.001 0.000 0.216 148 A C 2.302 179.838 177.584 -0.080 0.000 1.181 148 A CA 0.859 52.825 52.037 -0.119 0.000 0.620 148 A CB -0.606 18.207 19.000 -0.312 0.000 0.819 148 A HN 0.133 nan 8.150 nan 0.000 0.442 149 I N -0.308 120.021 120.570 -0.401 0.000 2.226 149 I HA -0.282 3.889 4.170 0.001 0.000 0.245 149 I C 2.504 178.513 176.117 -0.180 0.000 1.100 149 I CA 1.622 62.575 61.300 -0.579 0.000 1.374 149 I CB -0.427 37.125 38.000 -0.746 0.000 1.057 149 I HN 0.442 nan 8.210 nan 0.000 0.413 150 E N 0.640 120.776 120.200 -0.107 0.000 2.085 150 E HA -0.236 4.114 4.350 0.001 0.000 0.194 150 E C 2.312 178.946 176.600 0.057 0.000 0.994 150 E CA 1.277 57.665 56.400 -0.021 0.000 0.801 150 E CB -0.138 29.554 29.700 -0.014 0.000 0.743 150 E HN 0.497 nan 8.360 nan 0.000 0.453 151 L N -0.206 121.100 121.223 0.138 0.000 2.109 151 L HA -0.123 4.218 4.340 0.001 0.000 0.207 151 L C 2.375 179.438 176.870 0.322 0.000 1.086 151 L CA 0.633 55.641 54.840 0.280 0.000 0.760 151 L CB -0.312 42.022 42.059 0.458 0.000 0.910 151 L HN 0.123 nan 8.230 nan 0.000 0.437 152 F N 1.424 121.342 119.950 -0.054 0.000 2.102 152 F HA -0.220 4.308 4.527 0.001 0.000 0.298 152 F C 2.402 178.151 175.800 -0.085 0.000 1.105 152 F CA 1.617 59.406 58.000 -0.353 0.000 1.239 152 F CB -0.169 38.508 39.000 -0.540 0.000 0.991 152 F HN 0.112 nan 8.300 nan 0.000 0.474 153 N N -0.279 118.486 118.700 0.110 0.000 2.166 153 N HA -0.182 4.559 4.740 0.001 0.000 0.186 153 N C 2.137 177.651 175.510 0.007 0.000 1.019 153 N CA 1.387 54.474 53.050 0.060 0.000 0.856 153 N CB -0.826 37.696 38.487 0.059 0.000 0.993 153 N HN 0.305 nan 8.380 nan 0.000 0.426 154 S N 0.574 116.288 115.700 0.024 0.000 2.355 154 S HA -0.034 4.437 4.470 0.001 0.000 0.222 154 S C 1.702 176.307 174.600 0.007 0.000 1.031 154 S CA 0.489 58.704 58.200 0.025 0.000 0.993 154 S CB -0.270 62.958 63.200 0.046 0.000 0.859 154 S HN 0.196 nan 8.310 nan 0.000 0.453 155 L N 2.085 123.303 121.223 -0.008 0.000 2.456 155 L HA 0.156 4.497 4.340 0.001 0.000 0.224 155 L C 1.592 178.406 176.870 -0.092 0.000 1.148 155 L CA 1.310 56.121 54.840 -0.048 0.000 0.825 155 L CB -0.880 41.171 42.059 -0.014 0.000 0.937 155 L HN 0.238 nan 8.230 nan 0.000 0.450 156 N N -0.784 117.851 118.700 -0.109 0.000 2.251 156 N HA -0.168 4.572 4.740 0.001 0.000 0.181 156 N C 1.753 177.382 175.510 0.199 0.000 1.019 156 N CA 1.177 54.212 53.050 -0.025 0.000 0.862 156 N CB 0.029 38.474 38.487 -0.069 0.000 0.992 156 N HN 0.571 nan 8.380 nan 0.000 0.429 157 Q N 0.337 120.230 119.800 0.155 0.000 2.137 157 Q HA 0.050 4.390 4.340 0.001 0.000 0.198 157 Q C -0.063 176.109 176.000 0.286 0.000 0.960 157 Q CA 0.842 56.787 55.803 0.237 0.000 0.847 157 Q CB -0.374 28.410 28.738 0.077 0.000 0.915 157 Q HN 0.262 nan 8.270 nan 0.000 0.448 158 L N 2.096 123.390 121.223 0.119 0.000 2.455 158 L HA 0.116 4.457 4.340 0.001 0.000 0.272 158 L C 0.472 177.365 176.870 0.038 0.000 1.174 158 L CA 0.157 55.023 54.840 0.042 0.000 0.869 158 L CB 0.304 42.337 42.059 -0.043 0.000 1.130 158 L HN 0.430 nan 8.230 nan 0.000 0.474 159 H N 5.025 123.967 119.070 -0.214 0.000 2.429 159 H HA 0.172 4.729 4.556 0.001 0.000 0.237 159 H C -1.697 173.446 175.328 -0.310 0.000 1.378 159 H CA -1.694 54.123 56.048 -0.385 0.000 1.170 159 H CB 0.940 30.140 29.762 -0.937 0.000 1.671 159 H HN 0.454 nan 8.280 nan 0.000 0.541 160 P HA -0.213 nan 4.420 nan 0.000 0.218 160 P C 0.108 177.011 177.300 -0.663 0.000 1.154 160 P CA 1.302 64.088 63.100 -0.523 0.000 0.872 160 P CB 0.036 31.279 31.700 -0.762 0.000 0.790 161 F N -1.925 117.834 119.950 -0.319 0.000 2.432 161 F HA 0.441 4.969 4.527 0.001 0.000 0.329 161 F C 2.062 177.620 175.800 -0.404 0.000 1.076 161 F CA -1.013 56.770 58.000 -0.362 0.000 1.018 161 F CB 0.375 39.173 39.000 -0.337 0.000 1.201 161 F HN -0.379 nan 8.300 nan 0.000 0.489 162 R N 0.813 121.081 120.500 -0.386 0.000 2.120 162 R HA -0.054 4.286 4.340 0.001 0.000 0.234 162 R C -0.315 175.820 176.300 -0.276 0.000 1.123 162 R CA 1.587 57.336 56.100 -0.585 0.000 0.975 162 R CB -0.166 29.305 30.300 -1.382 0.000 0.866 162 R HN 0.713 nan 8.270 nan 0.000 0.446 163 E N -3.065 117.096 120.200 -0.065 0.000 2.390 163 E HA 0.456 4.807 4.350 0.001 0.000 0.280 163 E C -0.750 175.861 176.600 0.018 0.000 0.992 163 E CA 0.118 56.521 56.400 0.006 0.000 0.790 163 E CB 1.565 31.282 29.700 0.029 0.000 1.248 163 E HN 0.181 nan 8.360 nan 0.000 0.447 164 G N 3.248 112.069 108.800 0.035 0.000 2.171 164 G HA2 -0.250 3.710 3.960 0.001 0.000 0.238 164 G HA3 -0.250 3.710 3.960 0.001 0.000 0.238 164 G C 0.482 175.430 174.900 0.080 0.000 1.039 164 G CA 0.329 45.486 45.100 0.096 0.000 0.759 164 G HN 0.505 nan 8.290 nan 0.000 0.501 165 N N 0.249 118.954 118.700 0.008 0.000 2.188 165 N HA -0.092 4.648 4.740 0.001 0.000 0.184 165 N C 2.415 177.928 175.510 0.004 0.000 1.018 165 N CA 1.518 54.550 53.050 -0.030 0.000 0.858 165 N CB -0.223 38.026 38.487 -0.398 0.000 0.989 165 N HN 0.547 nan 8.380 nan 0.000 0.426 166 G N 1.599 110.417 108.800 0.029 0.000 2.404 166 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 166 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 166 G C 1.728 176.653 174.900 0.042 0.000 1.174 166 G CA 0.229 45.356 45.100 0.046 0.000 0.780 166 G HN 0.225 nan 8.290 nan 0.000 0.537 167 R N 0.038 120.571 120.500 0.056 0.000 2.081 167 R HA -0.074 4.266 4.340 0.001 0.000 0.235 167 R C 3.049 179.364 176.300 0.026 0.000 1.131 167 R CA 1.821 57.939 56.100 0.030 0.000 0.960 167 R CB -0.611 29.698 30.300 0.015 0.000 0.856 167 R HN 0.553 nan 8.270 nan 0.000 0.436 168 T N -1.853 112.722 114.554 0.035 0.000 2.942 168 T HA -0.152 4.198 4.350 0.001 0.000 0.265 168 T C 1.896 176.679 174.700 0.138 0.000 1.062 168 T CA 0.893 63.016 62.100 0.038 0.000 1.139 168 T CB -0.006 68.838 68.868 -0.040 0.000 0.883 168 T HN 0.236 nan 8.240 nan 0.000 0.468 169 Q N 0.528 120.403 119.800 0.126 0.000 2.119 169 Q HA -0.056 4.284 4.340 0.001 0.000 0.201 169 Q C 2.490 178.688 176.000 0.331 0.000 0.972 169 Q CA 1.078 56.995 55.803 0.190 0.000 0.847 169 Q CB -0.012 28.740 28.738 0.023 0.000 0.903 169 Q HN 0.511 nan 8.270 nan 0.000 0.433 170 R N -0.162 120.404 120.500 0.111 0.000 2.127 170 R HA 0.076 4.416 4.340 0.001 0.000 0.217 170 R C 2.276 178.640 176.300 0.106 0.000 1.074 170 R CA 0.522 56.541 56.100 -0.136 0.000 0.991 170 R CB -0.060 29.985 30.300 -0.426 0.000 0.895 170 R HN 0.279 nan 8.270 nan 0.000 0.450 171 L N -0.021 121.304 121.223 0.170 0.000 2.093 171 L HA -0.129 4.211 4.340 0.001 0.000 0.208 171 L C 1.917 178.991 176.870 0.339 0.000 1.085 171 L CA 1.172 56.139 54.840 0.212 0.000 0.755 171 L CB -0.164 41.963 42.059 0.114 0.000 0.904 171 L HN 0.181 nan 8.230 nan 0.000 0.435 172 F N 0.014 120.107 119.950 0.238 0.000 2.069 172 F HA -0.315 4.212 4.527 0.001 0.000 0.298 172 F C 1.959 177.938 175.800 0.298 0.000 1.113 172 F CA 1.939 60.128 58.000 0.314 0.000 1.214 172 F CB -0.290 38.835 39.000 0.209 0.000 0.978 172 F HN -0.040 nan 8.300 nan 0.000 0.474 173 F N 0.504 120.822 119.950 0.612 0.000 2.367 173 F HA -0.055 4.472 4.527 0.001 0.000 0.298 173 F C 2.431 178.489 175.800 0.429 0.000 1.094 173 F CA 1.386 59.711 58.000 0.541 0.000 1.409 173 F CB -0.626 38.775 39.000 0.668 0.000 1.064 173 F HN 0.048 nan 8.300 nan 0.000 0.528 174 E N 0.540 121.093 120.200 0.589 0.000 2.077 174 E HA -0.221 4.129 4.350 0.001 0.000 0.193 174 E C 1.729 178.488 176.600 0.265 0.000 0.989 174 E CA 1.705 58.363 56.400 0.430 0.000 0.800 174 E CB -0.190 29.751 29.700 0.403 0.000 0.746 174 E HN 0.504 nan 8.360 nan 0.000 0.452 175 N N 0.391 119.252 118.700 0.269 0.000 2.216 175 N HA -0.110 4.630 4.740 0.001 0.000 0.183 175 N C 1.910 177.459 175.510 0.065 0.000 1.017 175 N CA 0.440 53.650 53.050 0.266 0.000 0.861 175 N CB -0.057 38.713 38.487 0.472 0.000 0.986 175 N HN 0.148 nan 8.380 nan 0.000 0.428 176 L N 1.565 122.564 121.223 -0.373 0.000 2.043 176 L HA -0.195 4.146 4.340 0.001 0.000 0.212 176 L C 2.178 178.894 176.870 -0.256 0.000 1.075 176 L CA 1.770 55.984 54.840 -1.044 0.000 0.752 176 L CB -0.943 40.663 42.059 -0.755 0.000 0.891 176 L HN 0.146 nan 8.230 nan 0.000 0.432 177 A N -0.083 122.775 122.820 0.063 0.000 1.873 177 A HA -0.232 4.089 4.320 0.001 0.000 0.215 177 A C 2.268 179.771 177.584 -0.135 0.000 1.186 177 A CA 1.702 53.719 52.037 -0.032 0.000 0.616 177 A CB -0.405 18.660 19.000 0.110 0.000 0.823 177 A HN 0.449 nan 8.150 nan 0.000 0.442 178 K N -0.219 120.160 120.400 -0.035 0.000 2.044 178 K HA -0.144 4.176 4.320 0.001 0.000 0.210 178 K C 2.319 178.884 176.600 -0.059 0.000 1.049 178 K CA 1.333 57.599 56.287 -0.036 0.000 0.927 178 K CB -0.405 32.112 32.500 0.029 0.000 0.713 178 K HN 0.439 nan 8.250 nan 0.000 0.443 179 A N 1.414 124.226 122.820 -0.015 0.000 1.908 179 A HA -0.143 4.177 4.320 0.001 0.000 0.218 179 A C 2.245 179.792 177.584 -0.062 0.000 1.181 179 A CA 1.966 54.011 52.037 0.012 0.000 0.627 179 A CB -0.661 18.446 19.000 0.179 0.000 0.818 179 A HN 0.370 nan 8.150 nan 0.000 0.445 180 A N -1.762 120.984 122.820 -0.122 0.000 2.235 180 A HA 0.408 4.728 4.320 0.001 0.000 0.208 180 A C 1.668 179.065 177.584 -0.312 0.000 1.172 180 A CA 1.167 53.124 52.037 -0.134 0.000 0.786 180 A CB -1.077 17.875 19.000 -0.080 0.000 0.804 180 A HN 1.995 nan 8.150 nan 0.000 0.479 181 G N -1.010 107.587 108.800 -0.339 0.000 2.149 181 G HA2 -0.178 3.783 3.960 0.001 0.000 0.235 181 G HA3 -0.178 3.783 3.960 0.001 0.000 0.235 181 G C -0.076 174.397 174.900 -0.712 0.000 1.018 181 G CA 0.360 45.185 45.100 -0.457 0.000 0.728 181 G HN 0.722 nan 8.290 nan 0.000 0.508 182 H N -0.981 117.910 119.070 -0.300 0.000 2.943 182 H HA 0.544 5.101 4.556 0.001 0.000 0.323 182 H C -0.159 175.039 175.328 -0.216 0.000 1.296 182 H CA -0.529 55.335 56.048 -0.307 0.000 1.155 182 H CB 1.083 30.508 29.762 -0.562 0.000 1.882 182 H HN 0.362 nan 8.280 nan 0.000 0.553 183 Q N 0.742 120.539 119.800 -0.004 0.000 2.306 183 Q HA 0.572 4.912 4.340 0.001 0.000 0.265 183 Q C -0.662 175.305 176.000 -0.054 0.000 1.022 183 Q CA -0.726 55.060 55.803 -0.029 0.000 0.853 183 Q CB 2.600 31.316 28.738 -0.036 0.000 1.327 183 Q HN 0.304 nan 8.270 nan 0.000 0.449 184 L N 2.555 123.729 121.223 -0.083 0.000 2.470 184 L HA 0.289 4.629 4.340 0.001 0.000 0.256 184 L C -0.601 176.095 176.870 -0.290 0.000 1.357 184 L CA -0.276 54.379 54.840 -0.308 0.000 0.902 184 L CB 0.988 42.865 42.059 -0.303 0.000 1.121 184 L HN 0.648 nan 8.230 nan 0.000 0.507 185 N N 0.885 119.442 118.700 -0.238 0.000 2.892 185 N HA 0.077 4.818 4.740 0.001 0.000 0.300 185 N C 0.950 176.381 175.510 -0.131 0.000 1.211 185 N CA -0.098 52.884 53.050 -0.115 0.000 1.158 185 N CB 0.218 38.660 38.487 -0.075 0.000 1.455 185 N HN 0.355 nan 8.380 nan 0.000 0.524 186 F N 0.345 120.273 119.950 -0.038 0.000 2.269 186 F HA -0.194 4.333 4.527 0.001 0.000 0.301 186 F C 2.668 178.465 175.800 -0.005 0.000 1.082 186 F CA 0.794 58.770 58.000 -0.040 0.000 1.360 186 F CB -0.244 38.755 39.000 -0.002 0.000 1.041 186 F HN 0.461 nan 8.300 nan 0.000 0.512 187 S N 0.132 115.938 115.700 0.176 0.000 2.419 187 S HA -0.206 4.265 4.470 0.001 0.000 0.235 187 S C 1.891 176.541 174.600 0.082 0.000 1.019 187 S CA 1.133 59.402 58.200 0.114 0.000 0.982 187 S CB -0.995 62.252 63.200 0.079 0.000 0.789 187 S HN 0.469 nan 8.310 nan 0.000 0.490 188 L N 0.646 121.901 121.223 0.054 0.000 2.291 188 L HA 0.149 4.489 4.340 0.001 0.000 0.214 188 L C 0.485 177.384 176.870 0.047 0.000 1.120 188 L CA 0.183 55.047 54.840 0.040 0.000 0.799 188 L CB -0.443 41.617 42.059 0.002 0.000 0.925 188 L HN 0.304 nan 8.230 nan 0.000 0.446 189 I N 0.930 121.536 120.570 0.060 0.000 2.496 189 I HA 0.027 4.198 4.170 0.001 0.000 0.285 189 I C 0.991 177.165 176.117 0.093 0.000 1.080 189 I CA 0.160 61.502 61.300 0.070 0.000 1.404 189 I CB 0.871 38.938 38.000 0.111 0.000 1.403 189 I HN 0.134 nan 8.210 nan 0.000 0.539 190 T N 3.166 117.770 114.554 0.084 0.000 2.828 190 T HA 0.208 4.559 4.350 0.001 0.000 0.290 190 T C 1.164 175.920 174.700 0.093 0.000 1.019 190 T CA -0.528 61.627 62.100 0.091 0.000 1.031 190 T CB 1.348 70.273 68.868 0.095 0.000 1.001 190 T HN 0.540 nan 8.240 nan 0.000 0.531 191 K N 0.202 120.656 120.400 0.089 0.000 2.057 191 K HA -0.153 4.167 4.320 0.001 0.000 0.207 191 K C 2.298 178.952 176.600 0.089 0.000 1.049 191 K CA 1.667 58.009 56.287 0.092 0.000 0.931 191 K CB -0.199 32.350 32.500 0.082 0.000 0.714 191 K HN 0.773 nan 8.250 nan 0.000 0.440 192 E N 1.221 121.467 120.200 0.077 0.000 2.085 192 E HA -0.204 4.147 4.350 0.001 0.000 0.194 192 E C 1.919 178.559 176.600 0.066 0.000 0.994 192 E CA 1.445 57.885 56.400 0.067 0.000 0.801 192 E CB -0.024 29.709 29.700 0.054 0.000 0.743 192 E HN 0.133 nan 8.360 nan 0.000 0.453 193 R N -0.812 119.725 120.500 0.063 0.000 2.096 193 R HA -0.080 4.261 4.340 0.001 0.000 0.235 193 R C 2.220 178.569 176.300 0.082 0.000 1.127 193 R CA 1.523 57.654 56.100 0.052 0.000 0.968 193 R CB -0.143 30.172 30.300 0.026 0.000 0.861 193 R HN 0.257 nan 8.270 nan 0.000 0.440 194 M N 0.115 119.782 119.600 0.113 0.000 2.117 194 M HA -0.190 4.291 4.480 0.001 0.000 0.262 194 M C 2.257 178.647 176.300 0.150 0.000 1.065 194 M CA 1.560 56.955 55.300 0.159 0.000 1.114 194 M CB -0.492 32.219 32.600 0.186 0.000 1.361 194 M HN 0.293 nan 8.290 nan 0.000 0.408 195 M N -0.441 119.231 119.600 0.121 0.000 2.080 195 M HA -0.200 4.280 4.480 0.001 0.000 0.260 195 M C 1.902 178.259 176.300 0.095 0.000 1.068 195 M CA 1.554 56.919 55.300 0.108 0.000 1.109 195 M CB -0.059 32.598 32.600 0.095 0.000 1.342 195 M HN 0.036 nan 8.290 nan 0.000 0.405 196 V N 0.165 120.128 119.914 0.083 0.000 2.307 196 V HA -0.209 3.911 4.120 0.001 0.000 0.245 196 V C 2.548 178.689 176.094 0.078 0.000 1.045 196 V CA 1.852 64.194 62.300 0.070 0.000 1.024 196 V CB -1.431 30.425 31.823 0.055 0.000 0.651 196 V HN 0.624 nan 8.190 nan 0.000 0.449 197 A N -0.516 122.360 122.820 0.093 0.000 1.930 197 A HA -0.178 4.143 4.320 0.001 0.000 0.217 197 A C 2.484 180.142 177.584 0.124 0.000 1.175 197 A CA 2.158 54.259 52.037 0.106 0.000 0.627 197 A CB -0.581 18.492 19.000 0.122 0.000 0.815 197 A HN 0.492 nan 8.150 nan 0.000 0.443 198 S N -0.498 115.291 115.700 0.147 0.000 2.355 198 S HA -0.105 4.366 4.470 0.001 0.000 0.222 198 S C 1.910 176.565 174.600 0.091 0.000 1.031 198 S CA 1.349 59.639 58.200 0.150 0.000 0.993 198 S CB -0.419 62.885 63.200 0.173 0.000 0.859 198 S HN 0.333 nan 8.310 nan 0.000 0.453 199 V N 2.293 122.253 119.914 0.076 0.000 2.392 199 V HA -0.222 3.898 4.120 0.001 0.000 0.249 199 V C 2.627 178.747 176.094 0.043 0.000 1.059 199 V CA 1.638 63.966 62.300 0.048 0.000 1.051 199 V CB -1.278 30.575 31.823 0.051 0.000 0.658 199 V HN 0.525 nan 8.190 nan 0.000 0.455 200 A N -0.042 122.810 122.820 0.053 0.000 1.892 200 A HA -0.203 4.117 4.320 0.001 0.000 0.218 200 A C 2.388 179.994 177.584 0.036 0.000 1.188 200 A CA 2.444 54.508 52.037 0.046 0.000 0.631 200 A CB -0.767 18.265 19.000 0.053 0.000 0.822 200 A HN 0.361 nan 8.150 nan 0.000 0.447 201 V N -0.531 119.408 119.914 0.042 0.000 2.453 201 V HA -0.156 3.965 4.120 0.001 0.000 0.247 201 V C 2.979 179.082 176.094 0.015 0.000 1.048 201 V CA 1.842 64.161 62.300 0.031 0.000 1.049 201 V CB -1.152 30.699 31.823 0.047 0.000 0.672 201 V HN 0.638 nan 8.190 nan 0.000 0.457 202 A N 1.003 123.829 122.820 0.009 0.000 1.854 202 A HA -0.198 4.123 4.320 0.001 0.000 0.214 202 A C 2.243 179.812 177.584 -0.025 0.000 1.192 202 A CA 1.708 53.728 52.037 -0.027 0.000 0.611 202 A CB -0.394 18.568 19.000 -0.062 0.000 0.832 202 A HN 0.742 nan 8.150 nan 0.000 0.442 203 E N -0.705 119.494 120.200 -0.002 0.000 2.033 203 E HA -0.110 4.241 4.350 0.001 0.000 0.189 203 E C 1.252 177.865 176.600 0.023 0.000 0.979 203 E CA 1.300 57.711 56.400 0.019 0.000 0.802 203 E CB -0.284 29.444 29.700 0.048 0.000 0.763 203 E HN 0.435 nan 8.360 nan 0.000 0.449 204 N N 0.084 118.796 118.700 0.021 0.000 2.356 204 N HA 0.090 4.830 4.740 0.001 0.000 0.178 204 N C 0.732 176.249 175.510 0.011 0.000 1.075 204 N CA 0.948 54.009 53.050 0.018 0.000 0.889 204 N CB 1.097 39.596 38.487 0.020 0.000 0.999 204 N HN 0.422 nan 8.380 nan 0.000 0.464 205 G N 1.665 110.471 108.800 0.009 0.000 2.221 205 G HA2 -0.249 3.711 3.960 0.001 0.000 0.265 205 G HA3 -0.249 3.711 3.960 0.001 0.000 0.265 205 G C -0.645 174.258 174.900 0.006 0.000 1.041 205 G CA 0.372 45.475 45.100 0.004 0.000 0.807 205 G HN 0.414 nan 8.290 nan 0.000 0.502 206 D N -0.358 120.049 120.400 0.012 0.000 2.303 206 D HA 0.503 5.144 4.640 0.001 0.000 0.236 206 D C 1.454 177.763 176.300 0.015 0.000 1.068 206 D CA -0.832 53.176 54.000 0.013 0.000 0.830 206 D CB 0.723 41.535 40.800 0.020 0.000 1.109 206 D HN 0.062 nan 8.370 nan 0.000 0.496 207 L N 2.808 124.033 121.223 0.004 0.000 2.607 207 L HA 0.195 4.535 4.340 0.001 0.000 0.228 207 L C 1.800 178.675 176.870 0.008 0.000 1.123 207 L CA -0.092 54.744 54.840 -0.007 0.000 0.890 207 L CB -0.028 42.010 42.059 -0.035 0.000 1.103 207 L HN 0.445 nan 8.230 nan 0.000 0.468 208 E N 1.316 121.530 120.200 0.024 0.000 2.048 208 E HA -0.233 4.117 4.350 0.001 0.000 0.202 208 E C -0.623 176.032 176.600 0.091 0.000 1.021 208 E CA 1.731 58.157 56.400 0.044 0.000 0.825 208 E CB -0.862 28.862 29.700 0.040 0.000 0.756 208 E HN 0.451 nan 8.360 nan 0.000 0.454 209 P HA -0.090 nan 4.420 nan 0.000 0.218 209 P C 1.302 178.676 177.300 0.123 0.000 1.152 209 P CA 1.005 64.183 63.100 0.129 0.000 0.826 209 P CB 0.064 31.818 31.700 0.090 0.000 0.790 210 M N -0.571 119.079 119.600 0.084 0.000 2.132 210 M HA -0.145 4.336 4.480 0.001 0.000 0.263 210 M C 2.046 178.380 176.300 0.057 0.000 1.065 210 M CA 1.856 57.197 55.300 0.068 0.000 1.122 210 M CB -1.278 31.317 32.600 -0.007 0.000 1.365 210 M HN 0.037 nan 8.290 nan 0.000 0.411 211 Q N -1.393 118.421 119.800 0.024 0.000 2.084 211 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 211 Q C 2.096 178.186 176.000 0.150 0.000 0.978 211 Q CA 1.410 57.231 55.803 0.029 0.000 0.844 211 Q CB -0.340 28.397 28.738 -0.002 0.000 0.898 211 Q HN 0.478 nan 8.270 nan 0.000 0.426 212 H N 0.910 120.006 119.070 0.044 0.000 2.353 212 H HA -0.109 4.448 4.556 0.001 0.000 0.300 212 H C 1.877 177.238 175.328 0.055 0.000 1.090 212 H CA 1.434 57.512 56.048 0.050 0.000 1.327 212 H CB -0.345 29.447 29.762 0.049 0.000 1.383 212 H HN 0.250 nan 8.280 nan 0.000 0.508 213 L N -0.842 120.478 121.223 0.161 0.000 1.994 213 L HA -0.172 4.168 4.340 0.001 0.000 0.208 213 L C 2.312 179.216 176.870 0.057 0.000 1.071 213 L CA 1.526 56.401 54.840 0.057 0.000 0.745 213 L CB -0.570 41.546 42.059 0.096 0.000 0.892 213 L HN 0.160 nan 8.230 nan 0.000 0.431 214 F N 0.229 120.111 119.950 -0.114 0.000 2.161 214 F HA -0.276 4.252 4.527 0.001 0.000 0.300 214 F C 2.569 178.316 175.800 -0.088 0.000 1.089 214 F CA 1.312 59.218 58.000 -0.157 0.000 1.282 214 F CB -0.115 38.804 39.000 -0.135 0.000 1.010 214 F HN 0.272 nan 8.300 nan 0.000 0.485 215 E N 0.993 121.289 120.200 0.161 0.000 2.017 215 E HA -0.223 4.127 4.350 0.001 0.000 0.193 215 E C 1.634 178.267 176.600 0.056 0.000 0.997 215 E CA 2.085 58.548 56.400 0.106 0.000 0.804 215 E CB -0.480 29.293 29.700 0.121 0.000 0.757 215 E HN 0.213 nan 8.360 nan 0.000 0.448 216 D N -0.249 120.194 120.400 0.072 0.000 2.182 216 D HA -0.133 4.507 4.640 0.001 0.000 0.201 216 D C 1.602 177.866 176.300 -0.060 0.000 0.986 216 D CA 0.792 54.802 54.000 0.017 0.000 0.847 216 D CB -0.062 40.739 40.800 0.002 0.000 0.942 216 D HN 0.272 nan 8.370 nan 0.000 0.467 217 I N 0.249 120.738 120.570 -0.135 0.000 2.876 217 I HA -0.058 4.112 4.170 0.001 0.000 0.264 217 I C 2.059 178.056 176.117 -0.199 0.000 1.204 217 I CA 0.738 61.896 61.300 -0.238 0.000 1.485 217 I CB -0.655 37.047 38.000 -0.498 0.000 1.103 217 I HN -0.027 nan 8.210 nan 0.000 0.446 218 S N -0.369 115.257 115.700 -0.124 0.000 2.545 218 S HA 0.095 4.565 4.470 0.001 0.000 0.232 218 S C 1.047 175.635 174.600 -0.020 0.000 1.070 218 S CA -0.217 57.944 58.200 -0.066 0.000 0.923 218 S CB -0.287 62.905 63.200 -0.014 0.000 0.806 218 S HN 0.323 nan 8.310 nan 0.000 0.506 219 N N 3.917 122.613 118.700 -0.006 0.000 2.427 219 N HA 0.239 4.980 4.740 0.001 0.000 0.269 219 N C -2.055 173.456 175.510 0.002 0.000 1.235 219 N CA -1.807 51.249 53.050 0.011 0.000 0.934 219 N CB 1.121 39.623 38.487 0.025 0.000 1.121 219 N HN 0.016 nan 8.380 nan 0.000 0.480 220 P HA -0.148 nan 4.420 nan 0.000 0.216 220 P C 0.842 178.141 177.300 -0.002 0.000 1.153 220 P CA 1.195 64.294 63.100 -0.002 0.000 0.858 220 P CB 0.391 32.092 31.700 0.002 0.000 0.789 221 E N -0.360 119.845 120.200 0.009 0.000 2.204 221 E HA -0.133 4.218 4.350 0.001 0.000 0.194 221 E C 1.689 178.289 176.600 0.001 0.000 0.989 221 E CA 1.271 57.676 56.400 0.009 0.000 0.824 221 E CB -0.376 29.341 29.700 0.029 0.000 0.756 221 E HN 0.180 nan 8.360 nan 0.000 0.477 222 K N -0.504 119.899 120.400 0.005 0.000 2.211 222 K HA 0.100 4.420 4.320 0.001 0.000 0.201 222 K C 2.074 178.662 176.600 -0.020 0.000 1.052 222 K CA 0.664 56.949 56.287 -0.004 0.000 0.973 222 K CB 0.083 32.593 32.500 0.016 0.000 0.766 222 K HN 0.143 nan 8.250 nan 0.000 0.466 223 I N 2.192 122.749 120.570 -0.022 0.000 2.226 223 I HA -0.316 3.854 4.170 0.001 0.000 0.245 223 I C 2.574 178.678 176.117 -0.021 0.000 1.100 223 I CA 1.343 62.626 61.300 -0.028 0.000 1.374 223 I CB -0.360 37.620 38.000 -0.033 0.000 1.057 223 I HN 0.185 nan 8.210 nan 0.000 0.413 224 R N 1.587 122.075 120.500 -0.020 0.000 2.105 224 R HA -0.176 4.165 4.340 0.001 0.000 0.239 224 R C 2.067 178.356 176.300 -0.018 0.000 1.135 224 R CA 1.501 57.589 56.100 -0.020 0.000 0.967 224 R CB -0.826 29.462 30.300 -0.020 0.000 0.861 224 R HN 0.348 nan 8.270 nan 0.000 0.442 225 L N 0.720 121.927 121.223 -0.027 0.000 2.044 225 L HA -0.063 4.278 4.340 0.001 0.000 0.205 225 L C 2.648 179.514 176.870 -0.007 0.000 1.075 225 L CA 0.928 55.746 54.840 -0.036 0.000 0.747 225 L CB -0.391 41.620 42.059 -0.080 0.000 0.903 225 L HN 0.149 nan 8.230 nan 0.000 0.435 226 L N -0.203 121.015 121.223 -0.009 0.000 2.017 226 L HA -0.229 4.112 4.340 0.001 0.000 0.208 226 L C 2.685 179.604 176.870 0.083 0.000 1.073 226 L CA 1.447 56.305 54.840 0.030 0.000 0.745 226 L CB -0.411 41.647 42.059 -0.001 0.000 0.894 226 L HN 0.190 nan 8.230 nan 0.000 0.432 227 K N -0.298 120.127 120.400 0.041 0.000 2.074 227 K HA -0.288 4.033 4.320 0.001 0.000 0.209 227 K C 2.026 178.665 176.600 0.065 0.000 1.048 227 K CA 1.872 58.184 56.287 0.041 0.000 0.926 227 K CB -0.203 32.299 32.500 0.004 0.000 0.713 227 K HN 0.338 nan 8.250 nan 0.000 0.444 228 E N 0.303 120.537 120.200 0.057 0.000 2.031 228 E HA -0.219 4.132 4.350 0.001 0.000 0.193 228 E C 1.929 178.588 176.600 0.099 0.000 0.994 228 E CA 1.141 57.582 56.400 0.069 0.000 0.800 228 E CB -0.132 29.594 29.700 0.044 0.000 0.752 228 E HN 0.247 nan 8.360 nan 0.000 0.447 229 F N 1.052 120.976 119.950 -0.044 0.000 2.095 229 F HA -0.249 4.279 4.527 0.000 0.000 0.298 229 F C 2.232 177.993 175.800 -0.066 0.000 1.104 229 F CA 1.557 59.508 58.000 -0.082 0.000 1.232 229 F CB -0.113 38.818 39.000 -0.114 0.000 0.987 229 F HN 0.071 nan 8.300 nan 0.000 0.475 230 M N -0.767 118.857 119.600 0.039 0.000 2.132 230 M HA -0.210 4.270 4.480 0.001 0.000 0.263 230 M C 2.296 178.545 176.300 -0.084 0.000 1.065 230 M CA 1.899 57.174 55.300 -0.041 0.000 1.122 230 M CB -1.876 30.763 32.600 0.065 0.000 1.365 230 M HN 0.336 nan 8.290 nan 0.000 0.411 231 H N 0.978 119.989 119.070 -0.098 0.000 2.421 231 H HA -0.087 4.470 4.556 0.001 0.000 0.298 231 H C 1.665 176.914 175.328 -0.132 0.000 1.087 231 H CA 2.343 58.336 56.048 -0.093 0.000 1.330 231 H CB 0.005 29.731 29.762 -0.060 0.000 1.388 231 H HN 0.420 nan 8.280 nan 0.000 0.526 232 T N -1.582 112.847 114.554 -0.208 0.000 3.118 232 T HA -0.032 4.318 4.350 0.001 0.000 0.260 232 T C 1.673 176.164 174.700 -0.348 0.000 1.139 232 T CA 0.632 62.564 62.100 -0.279 0.000 1.085 232 T CB -0.047 68.692 68.868 -0.215 0.000 0.934 232 T HN 0.192 nan 8.240 nan 0.000 0.518 233 M N 1.305 120.675 119.600 -0.383 0.000 2.334 233 M HA 0.254 4.735 4.480 0.001 0.000 0.266 233 M C 1.880 178.039 176.300 -0.236 0.000 1.082 233 M CA 0.830 55.931 55.300 -0.330 0.000 1.141 233 M CB -0.941 31.457 32.600 -0.337 0.000 1.380 233 M HN 0.198 nan 8.290 nan 0.000 0.440 234 K N 1.293 121.545 120.400 -0.246 0.000 2.589 234 K HA -0.141 4.180 4.320 0.001 0.000 0.195 234 K C 0.766 177.242 176.600 -0.206 0.000 1.040 234 K CA 0.603 56.765 56.287 -0.210 0.000 0.950 234 K CB -0.427 31.940 32.500 -0.221 0.000 0.781 234 K HN 0.529 nan 8.250 nan 0.000 0.486 235 N N -1.242 117.324 118.700 -0.223 0.000 2.465 235 N HA 0.002 4.742 4.740 0.001 0.000 0.294 235 N C 0.960 176.393 175.510 -0.128 0.000 1.333 235 N CA 0.094 53.045 53.050 -0.164 0.000 0.932 235 N CB -0.627 37.762 38.487 -0.163 0.000 1.092 235 N HN -0.310 nan 8.380 nan 0.000 0.519 236 T N -1.261 113.230 114.554 -0.104 0.000 2.760 236 T HA -0.032 4.319 4.350 0.001 0.000 0.269 236 T C 1.004 175.654 174.700 -0.084 0.000 1.047 236 T CA 1.513 63.565 62.100 -0.080 0.000 1.139 236 T CB -1.302 67.528 68.868 -0.064 0.000 0.855 236 T HN 0.714 nan 8.240 nan 0.000 0.471 237 G N 2.140 110.872 108.800 -0.115 0.000 2.202 237 G HA2 0.174 4.135 3.960 0.001 0.000 0.251 237 G HA3 0.174 4.135 3.960 0.001 0.000 0.251 237 G C 0.148 174.994 174.900 -0.091 0.000 1.219 237 G CA -0.326 44.704 45.100 -0.117 0.000 0.943 237 G HN 0.399 nan 8.290 nan 0.000 0.465 238 R N 1.543 122.013 120.500 -0.050 0.000 2.893 238 R HA 0.018 4.358 4.340 0.001 0.000 0.279 238 R C 1.047 177.333 176.300 -0.023 0.000 1.076 238 R CA -0.344 55.739 56.100 -0.028 0.000 1.203 238 R CB 0.352 30.651 30.300 -0.002 0.000 1.137 238 R HN 0.692 nan 8.270 nan 0.000 0.541 239 N N -0.268 118.429 118.700 -0.006 0.000 2.416 239 N HA -0.026 4.714 4.740 0.001 0.000 0.246 239 N C -0.235 175.303 175.510 0.046 0.000 1.260 239 N CA 0.060 53.115 53.050 0.008 0.000 0.897 239 N CB 0.679 39.175 38.487 0.015 0.000 1.110 239 N HN 0.135 nan 8.380 nan 0.000 0.439 240 V N 2.458 122.415 119.914 0.071 0.000 2.988 240 V HA 0.112 4.232 4.120 0.001 0.000 0.356 240 V C 0.945 177.119 176.094 0.134 0.000 1.380 240 V CA -0.425 61.962 62.300 0.146 0.000 1.184 240 V CB 0.051 32.010 31.823 0.226 0.000 1.204 240 V HN 0.620 nan 8.190 nan 0.000 0.530 241 N N 1.369 120.123 118.700 0.091 0.000 2.331 241 N HA -0.098 4.642 4.740 0.001 0.000 0.180 241 N C 1.342 176.898 175.510 0.076 0.000 1.019 241 N CA 1.169 54.268 53.050 0.082 0.000 0.881 241 N CB 0.122 38.649 38.487 0.066 0.000 0.972 241 N HN 0.439 nan 8.380 nan 0.000 0.435 242 D N 0.094 120.537 120.400 0.071 0.000 2.269 242 D HA -0.010 4.630 4.640 0.001 0.000 0.208 242 D C 0.283 176.610 176.300 0.046 0.000 0.963 242 D CA 0.754 54.788 54.000 0.056 0.000 0.864 242 D CB 0.284 41.113 40.800 0.049 0.000 0.936 242 D HN 0.285 nan 8.370 nan 0.000 0.505 243 R N 0.862 121.398 120.500 0.061 0.000 2.604 243 R HA 0.442 4.783 4.340 0.001 0.000 0.287 243 R C -2.533 173.795 176.300 0.045 0.000 0.970 243 R CA -1.805 54.307 56.100 0.020 0.000 0.946 243 R CB 1.366 31.663 30.300 -0.005 0.000 1.127 243 R HN -0.080 nan 8.270 nan 0.000 0.473 244 P HA 0.145 nan 4.420 nan 0.000 0.293 244 P C -0.727 176.570 177.300 -0.005 0.000 1.300 244 P CA -0.382 62.721 63.100 0.004 0.000 0.792 244 P CB 1.292 32.984 31.700 -0.014 0.000 0.925 245 V N 5.449 125.364 119.914 0.002 0.000 2.417 245 V HA 0.519 4.640 4.120 0.001 0.000 0.291 245 V C 0.402 176.409 176.094 -0.145 0.000 1.024 245 V CA -0.250 62.015 62.300 -0.058 0.000 0.861 245 V CB 1.146 32.961 31.823 -0.013 0.000 0.985 245 V HN 0.539 nan 8.190 nan 0.000 0.436 246 M N 3.938 123.418 119.600 -0.200 0.000 2.575 246 M HA 0.613 5.094 4.480 0.001 0.000 0.284 246 M C -1.255 174.941 176.300 -0.174 0.000 1.253 246 M CA -0.903 54.270 55.300 -0.211 0.000 0.861 246 M CB 2.649 35.119 32.600 -0.218 0.000 1.733 246 M HN 0.249 nan 8.290 nan 0.000 0.462 247 V N 1.926 121.811 119.914 -0.049 0.000 2.383 247 V HA 0.484 4.605 4.120 0.001 0.000 0.275 247 V C 0.414 176.549 176.094 0.069 0.000 1.036 247 V CA -0.928 61.354 62.300 -0.029 0.000 0.889 247 V CB 1.098 32.928 31.823 0.012 0.000 0.985 247 V HN 0.967 nan 8.190 nan 0.000 0.459 248 A N 5.580 128.364 122.820 -0.060 0.000 2.580 248 A HA 0.063 4.383 4.320 0.001 0.000 0.244 248 A C 0.611 178.306 177.584 0.184 0.000 1.045 248 A CA 0.384 52.411 52.037 -0.015 0.000 0.761 248 A CB -0.286 18.768 19.000 0.091 0.000 0.962 248 A HN 0.833 nan 8.150 nan 0.000 0.512 249 K N 2.006 122.556 120.400 0.250 0.000 2.414 249 K HA 0.035 4.355 4.320 0.001 0.000 0.272 249 K C 0.806 177.458 176.600 0.087 0.000 0.993 249 K CA -0.008 56.315 56.287 0.059 0.000 0.964 249 K CB 0.478 32.963 32.500 -0.024 0.000 0.925 249 K HN 0.788 nan 8.250 nan 0.000 0.487 250 E N 1.114 121.328 120.200 0.024 0.000 2.070 250 E HA -0.201 4.149 4.350 0.001 0.000 0.197 250 E C 1.805 178.394 176.600 -0.020 0.000 1.004 250 E CA 1.995 58.403 56.400 0.013 0.000 0.805 250 E CB -0.181 29.525 29.700 0.010 0.000 0.744 250 E HN 0.869 nan 8.360 nan 0.000 0.451 251 G N 0.076 108.857 108.800 -0.031 0.000 2.396 251 G HA2 -0.173 3.788 3.960 0.001 0.000 0.214 251 G HA3 -0.173 3.788 3.960 0.001 0.000 0.214 251 G C 0.576 175.419 174.900 -0.095 0.000 1.166 251 G CA 0.015 45.078 45.100 -0.061 0.000 0.793 251 G HN 0.225 nan 8.290 nan 0.000 0.533 252 E N 0.197 120.338 120.200 -0.099 0.000 2.418 252 E HA 0.273 4.624 4.350 0.001 0.000 0.261 252 E C -0.525 175.879 176.600 -0.326 0.000 1.070 252 E CA 0.081 56.332 56.400 -0.247 0.000 0.931 252 E CB 0.460 29.946 29.700 -0.358 0.000 0.954 252 E HN 0.090 nan 8.360 nan 0.000 0.439 253 T N 2.971 117.271 114.554 -0.423 0.000 2.823 253 T HA 0.391 4.741 4.350 0.001 0.000 0.279 253 T C -1.338 173.113 174.700 -0.416 0.000 0.998 253 T CA -0.378 61.549 62.100 -0.289 0.000 0.994 253 T CB 0.368 69.145 68.868 -0.151 0.000 0.960 253 T HN 0.275 nan 8.240 nan 0.000 0.448 254 Y N 1.486 121.846 120.300 0.100 0.000 2.338 254 Y HA 0.447 4.997 4.550 0.000 0.000 0.333 254 Y C 0.858 176.860 175.900 0.170 0.000 0.968 254 Y CA -1.167 57.022 58.100 0.148 0.000 1.123 254 Y CB 1.470 40.059 38.460 0.215 0.000 1.165 254 Y HN 0.631 nan 8.280 nan 0.000 0.452 255 T N 0.175 114.869 114.554 0.233 0.000 2.799 255 T HA 0.909 5.259 4.350 0.001 0.000 0.286 255 T C 0.180 174.995 174.700 0.191 0.000 0.973 255 T CA -0.448 61.766 62.100 0.190 0.000 1.035 255 T CB 1.475 70.412 68.868 0.114 0.000 0.932 255 T HN 1.019 nan 8.240 nan 0.000 0.469 256 G N 1.629 110.543 108.800 0.189 0.000 2.368 256 G HA2 0.508 4.469 3.960 0.001 0.000 0.293 256 G HA3 0.508 4.469 3.960 0.001 0.000 0.293 256 G C -0.526 174.479 174.900 0.175 0.000 1.467 256 G CA -0.461 44.739 45.100 0.166 0.000 0.804 256 G HN 1.032 nan 8.290 nan 0.000 0.535 257 T N -1.445 113.203 114.554 0.156 0.000 2.884 257 T HA 0.458 4.808 4.350 0.001 0.000 0.298 257 T C -0.012 174.821 174.700 0.221 0.000 0.998 257 T CA -0.290 61.912 62.100 0.170 0.000 1.124 257 T CB 1.270 70.218 68.868 0.133 0.000 0.931 257 T HN 0.693 nan 8.240 nan 0.000 0.531 258 Y N 2.342 122.700 120.300 0.096 0.000 2.511 258 Y HA 0.267 4.817 4.550 0.001 0.000 0.332 258 Y C 1.166 177.127 175.900 0.102 0.000 1.177 258 Y CA -0.675 57.483 58.100 0.096 0.000 1.422 258 Y CB 0.624 39.112 38.460 0.047 0.000 1.271 258 Y HN 0.787 nan 8.280 nan 0.000 0.550 259 R N 3.837 124.079 120.500 -0.431 0.000 2.776 259 R HA 0.349 4.689 4.340 0.001 0.000 0.391 259 R C -0.028 176.006 176.300 -0.444 0.000 1.116 259 R CA 0.455 56.386 56.100 -0.282 0.000 1.056 259 R CB -0.389 29.874 30.300 -0.062 0.000 1.369 259 R HN 1.083 nan 8.270 nan 0.000 0.590 260 G N 0.318 108.604 108.800 -0.857 0.000 2.828 260 G HA2 -0.053 3.908 3.960 0.001 0.000 0.463 260 G HA3 -0.053 3.908 3.960 0.001 0.000 0.463 260 G C -1.048 173.656 174.900 -0.326 0.000 1.394 260 G CA -0.417 44.405 45.100 -0.463 0.000 0.862 260 G HN 0.520 nan 8.290 nan 0.000 0.540 261 A N -0.551 122.258 122.820 -0.019 0.000 2.486 261 A HA 1.039 5.360 4.320 0.001 0.000 0.300 261 A C 0.592 178.216 177.584 0.067 0.000 1.048 261 A CA 0.614 52.712 52.037 0.103 0.000 0.696 261 A CB 1.467 20.597 19.000 0.217 0.000 1.278 261 A HN 2.441 nan 8.150 nan 0.000 0.405 262 G N -0.398 108.442 108.800 0.067 0.000 2.695 262 G HA2 0.472 4.432 3.960 0.001 0.000 0.213 262 G HA3 0.472 4.432 3.960 0.001 0.000 0.213 262 G C 0.738 175.665 174.900 0.045 0.000 1.406 262 G CA -0.415 44.711 45.100 0.043 0.000 1.049 262 G HN 0.619 nan 8.290 nan 0.000 0.573 263 L N -0.853 120.388 121.223 0.030 0.000 2.044 263 L HA 0.078 4.419 4.340 0.001 0.000 0.205 263 L C 2.727 179.611 176.870 0.023 0.000 1.075 263 L CA 1.323 56.177 54.840 0.023 0.000 0.747 263 L CB -0.169 41.896 42.059 0.010 0.000 0.903 263 L HN 0.541 nan 8.230 nan 0.000 0.435 264 E N -1.098 119.111 120.200 0.016 0.000 2.340 264 E HA 0.161 4.511 4.350 0.001 0.000 0.198 264 E C 0.696 177.296 176.600 -0.001 0.000 0.961 264 E CA 0.213 56.614 56.400 0.002 0.000 0.905 264 E CB 0.748 30.440 29.700 -0.013 0.000 0.884 264 E HN 0.392 nan 8.360 nan 0.000 0.491 265 G N 0.727 109.534 108.800 0.011 0.000 2.733 265 G HA2 0.545 4.505 3.960 0.001 0.000 0.288 265 G HA3 0.545 4.505 3.960 0.001 0.000 0.288 265 G C -1.360 173.580 174.900 0.067 0.000 1.373 265 G CA -0.790 44.294 45.100 -0.026 0.000 0.895 265 G HN 0.099 nan 8.290 nan 0.000 0.479 266 F N -1.458 118.439 119.950 -0.088 0.000 2.613 266 F HA 0.899 5.427 4.527 0.001 0.000 0.314 266 F C -0.234 175.472 175.800 -0.156 0.000 1.075 266 F CA -1.699 56.242 58.000 -0.099 0.000 0.945 266 F CB 1.770 40.758 39.000 -0.021 0.000 1.310 266 F HN 0.758 nan 8.300 nan 0.000 0.467 267 A N 3.194 125.976 122.820 -0.064 0.000 2.350 267 A HA 0.863 5.183 4.320 0.001 0.000 0.324 267 A C -1.394 176.180 177.584 -0.018 0.000 1.118 267 A CA -0.846 51.093 52.037 -0.163 0.000 0.783 267 A CB 1.188 20.125 19.000 -0.105 0.000 1.236 267 A HN 0.865 nan 8.150 nan 0.000 0.457 268 L N 1.026 122.261 121.223 0.019 0.000 2.319 268 L HA 0.513 4.853 4.340 0.001 0.000 0.267 268 L C -0.352 176.623 176.870 0.176 0.000 1.011 268 L CA -1.096 53.828 54.840 0.141 0.000 0.818 268 L CB 1.953 44.129 42.059 0.194 0.000 1.316 268 L HN 0.738 nan 8.230 nan 0.000 0.432 269 N N 1.068 119.879 118.700 0.184 0.000 2.621 269 N HA 0.323 5.064 4.740 0.001 0.000 0.237 269 N C -1.424 174.137 175.510 0.084 0.000 0.997 269 N CA -0.266 52.865 53.050 0.136 0.000 0.918 269 N CB 1.187 39.768 38.487 0.156 0.000 1.122 269 N HN 0.261 nan 8.380 nan 0.000 0.510 270 V N 5.041 124.988 119.914 0.056 0.000 2.311 270 V HA 0.276 4.397 4.120 0.001 0.000 0.275 270 V C 0.557 176.673 176.094 0.037 0.000 1.022 270 V CA -0.759 61.593 62.300 0.087 0.000 0.830 270 V CB 0.661 32.584 31.823 0.168 0.000 1.012 270 V HN 0.737 nan 8.190 nan 0.000 0.452 271 K N 4.049 124.467 120.400 0.031 0.000 3.035 271 K HA -0.284 4.036 4.320 0.001 0.000 0.262 271 K C 1.216 177.798 176.600 -0.031 0.000 1.024 271 K CA 0.678 56.971 56.287 0.011 0.000 0.748 271 K CB -1.442 31.074 32.500 0.027 0.000 1.247 271 K HN 1.409 nan 8.250 nan 0.000 0.482 272 G N -1.320 107.433 108.800 -0.078 0.000 2.345 272 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 272 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 272 G C 0.285 175.000 174.900 -0.309 0.000 1.058 272 G CA 0.190 45.195 45.100 -0.158 0.000 0.632 272 G HN 0.870 nan 8.290 nan 0.000 0.508 273 A N -0.118 122.572 122.820 -0.216 0.000 2.332 273 A HA 0.666 4.987 4.320 0.001 0.000 0.258 273 A C -0.439 176.957 177.584 -0.313 0.000 1.087 273 A CA -0.024 51.867 52.037 -0.243 0.000 0.802 273 A CB 0.256 19.203 19.000 -0.089 0.000 1.042 273 A HN 0.753 nan 8.150 nan 0.000 0.489 274 Y N 1.370 121.619 120.300 -0.085 0.000 2.353 274 Y HA 0.392 4.942 4.550 0.000 0.000 0.340 274 Y C 0.077 175.796 175.900 -0.302 0.000 0.972 274 Y CA -0.969 57.015 58.100 -0.192 0.000 1.157 274 Y CB 0.876 39.169 38.460 -0.279 0.000 1.157 274 Y HN 0.306 nan 8.280 nan 0.000 0.495 275 I N 5.540 126.030 120.570 -0.135 0.000 2.359 275 I HA 0.325 4.496 4.170 0.001 0.000 0.294 275 I C 0.009 175.892 176.117 -0.389 0.000 0.987 275 I CA -1.278 59.843 61.300 -0.297 0.000 1.225 275 I CB 0.977 38.728 38.000 -0.415 0.000 1.366 275 I HN 0.486 nan 8.210 nan 0.000 0.466 276 I N 4.952 125.254 120.570 -0.447 0.000 2.377 276 I HA 0.575 4.745 4.170 0.001 0.000 0.293 276 I C 0.622 176.380 176.117 -0.598 0.000 0.987 276 I CA -0.330 60.642 61.300 -0.546 0.000 1.185 276 I CB 1.947 39.676 38.000 -0.452 0.000 1.341 276 I HN 0.650 nan 8.210 nan 0.000 0.455 277 G N 3.935 112.058 108.800 -1.128 0.000 2.453 277 G HA2 0.232 4.192 3.960 0.001 0.000 0.323 277 G HA3 0.232 4.192 3.960 0.001 0.000 0.323 277 G C -0.928 173.533 174.900 -0.731 0.000 1.198 277 G CA -0.576 43.877 45.100 -1.078 0.000 0.959 277 G HN 0.547 nan 8.290 nan 0.000 0.482 278 N N 1.117 119.667 118.700 -0.249 0.000 2.475 278 N HA 0.012 4.753 4.740 0.001 0.000 0.267 278 N C 1.519 177.025 175.510 -0.007 0.000 1.169 278 N CA -0.336 52.554 53.050 -0.267 0.000 0.947 278 N CB 1.231 39.278 38.487 -0.733 0.000 1.061 278 N HN 0.458 nan 8.380 nan 0.000 0.466 279 I N 2.807 123.429 120.570 0.086 0.000 2.315 279 I HA -0.290 3.880 4.170 0.001 0.000 0.251 279 I C 0.811 176.982 176.117 0.090 0.000 1.125 279 I CA 1.417 62.829 61.300 0.186 0.000 1.392 279 I CB 0.183 38.252 38.000 0.116 0.000 1.065 279 I HN 0.519 nan 8.210 nan 0.000 0.424 280 D N -0.280 120.124 120.400 0.007 0.000 2.312 280 D HA -0.156 4.485 4.640 0.001 0.000 0.211 280 D C 1.669 178.095 176.300 0.211 0.000 0.964 280 D CA 0.908 54.944 54.000 0.059 0.000 0.877 280 D CB -0.273 40.548 40.800 0.035 0.000 0.924 280 D HN 0.511 nan 8.370 nan 0.000 0.515 281 H N -0.111 119.095 119.070 0.226 0.000 2.555 281 H HA 0.186 4.743 4.556 0.001 0.000 0.269 281 H C 0.915 176.424 175.328 0.301 0.000 0.988 281 H CA 0.037 56.267 56.048 0.302 0.000 1.178 281 H CB 0.009 30.064 29.762 0.488 0.000 1.373 281 H HN 0.142 nan 8.280 nan 0.000 0.588 282 L N 1.689 123.066 121.223 0.256 0.000 2.421 282 L HA 0.277 4.618 4.340 0.001 0.000 0.263 282 L C -1.854 175.053 176.870 0.061 0.000 1.122 282 L CA -2.046 52.839 54.840 0.074 0.000 0.804 282 L CB 0.752 42.696 42.059 -0.192 0.000 1.150 282 L HN -0.069 nan 8.230 nan 0.000 0.457 283 P HA 0.141 nan 4.420 nan 0.000 0.276 283 P C -2.200 175.089 177.300 -0.018 0.000 1.253 283 P CA -1.242 61.865 63.100 0.012 0.000 0.766 283 P CB 0.423 32.124 31.700 0.002 0.000 0.845 284 P HA -0.207 nan 4.420 nan 0.000 0.216 284 P C 1.166 178.451 177.300 -0.025 0.000 1.153 284 P CA 1.529 64.622 63.100 -0.012 0.000 0.858 284 P CB -0.044 31.658 31.700 0.003 0.000 0.789 285 E N -0.557 119.631 120.200 -0.021 0.000 2.171 285 E HA -0.240 4.111 4.350 0.001 0.000 0.197 285 E C 2.154 178.727 176.600 -0.046 0.000 0.997 285 E CA 1.017 57.401 56.400 -0.026 0.000 0.810 285 E CB -0.316 29.373 29.700 -0.019 0.000 0.738 285 E HN 0.471 nan 8.360 nan 0.000 0.467 286 Q N 0.267 120.028 119.800 -0.065 0.000 2.062 286 Q HA -0.053 4.287 4.340 0.001 0.000 0.196 286 Q C 2.450 178.365 176.000 -0.143 0.000 0.967 286 Q CA 0.440 56.178 55.803 -0.107 0.000 0.832 286 Q CB -0.026 28.635 28.738 -0.128 0.000 0.899 286 Q HN 0.292 nan 8.270 nan 0.000 0.442 287 L N 1.049 122.190 121.223 -0.136 0.000 2.030 287 L HA -0.354 3.986 4.340 0.001 0.000 0.222 287 L C 2.318 179.138 176.870 -0.083 0.000 1.082 287 L CA 1.860 56.625 54.840 -0.125 0.000 0.785 287 L CB -0.424 41.596 42.059 -0.065 0.000 0.895 287 L HN 0.214 nan 8.230 nan 0.000 0.439 288 K N -0.267 120.101 120.400 -0.054 0.000 2.063 288 K HA -0.166 4.154 4.320 0.001 0.000 0.208 288 K C 1.925 178.499 176.600 -0.043 0.000 1.048 288 K CA 1.435 57.702 56.287 -0.033 0.000 0.928 288 K CB -0.218 32.269 32.500 -0.022 0.000 0.713 288 K HN 0.332 nan 8.250 nan 0.000 0.442 289 I N 0.745 121.275 120.570 -0.067 0.000 2.353 289 I HA -0.147 4.024 4.170 0.001 0.000 0.248 289 I C 0.272 176.331 176.117 -0.097 0.000 1.119 289 I CA 0.147 61.405 61.300 -0.069 0.000 1.417 289 I CB -0.087 37.871 38.000 -0.071 0.000 1.078 289 I HN 0.032 nan 8.210 nan 0.000 0.421 290 L N 2.984 124.100 121.223 -0.179 0.000 2.638 290 L HA 0.013 4.354 4.340 0.001 0.000 0.273 290 L C 0.430 177.235 176.870 -0.108 0.000 1.147 290 L CA 1.019 55.676 54.840 -0.305 0.000 0.941 290 L CB -0.682 40.914 42.059 -0.772 0.000 1.251 290 L HN 0.054 nan 8.230 nan 0.000 0.479 291 K N 4.955 125.349 120.400 -0.010 0.000 2.098 291 K HA 0.417 4.737 4.320 0.001 0.000 0.257 291 K C -2.237 174.514 176.600 0.251 0.000 0.999 291 K CA -1.762 54.587 56.287 0.104 0.000 0.924 291 K CB 0.369 32.905 32.500 0.059 0.000 1.028 291 K HN 0.230 nan 8.250 nan 0.000 0.466 292 P HA 0.010 nan 4.420 nan 0.000 0.268 292 P C -0.073 177.330 177.300 0.172 0.000 1.204 292 P CA 0.471 63.705 63.100 0.223 0.000 0.768 292 P CB 0.495 32.249 31.700 0.091 0.000 0.842 293 G N 2.593 111.507 108.800 0.191 0.000 2.248 293 G HA2 -0.202 3.758 3.960 0.001 0.000 0.252 293 G HA3 -0.202 3.758 3.960 0.001 0.000 0.252 293 G C 0.252 175.230 174.900 0.130 0.000 1.085 293 G CA -0.219 44.966 45.100 0.141 0.000 0.845 293 G HN 0.461 nan 8.290 nan 0.000 0.494 294 D N -0.097 120.400 120.400 0.160 0.000 2.407 294 D HA 0.198 4.839 4.640 0.001 0.000 0.208 294 D C 0.866 177.213 176.300 0.080 0.000 1.083 294 D CA 0.583 54.637 54.000 0.090 0.000 0.844 294 D CB 0.189 41.009 40.800 0.033 0.000 0.967 294 D HN 0.764 nan 8.370 nan 0.000 0.506 295 K N 0.966 121.436 120.400 0.118 0.000 6.402 295 K HA -0.202 4.118 4.320 0.001 0.000 0.650 295 K C -1.247 175.410 176.600 0.095 0.000 1.670 295 K CA 0.173 56.525 56.287 0.108 0.000 1.619 295 K CB -1.079 31.468 32.500 0.080 0.000 1.825 295 K HN 0.303 nan 8.250 nan 0.000 0.338 296 I N 3.078 123.726 120.570 0.131 0.000 2.545 296 I HA 0.374 4.545 4.170 0.001 0.000 0.292 296 I C -0.617 175.608 176.117 0.181 0.000 1.040 296 I CA -0.466 60.907 61.300 0.120 0.000 1.068 296 I CB 2.192 40.243 38.000 0.086 0.000 1.251 296 I HN 0.487 nan 8.210 nan 0.000 0.424 297 T N 7.022 121.674 114.554 0.164 0.000 2.743 297 T HA 0.417 4.767 4.350 0.001 0.000 0.292 297 T C -1.165 173.695 174.700 0.265 0.000 0.972 297 T CA -0.254 61.963 62.100 0.195 0.000 0.967 297 T CB 0.018 68.954 68.868 0.115 0.000 0.926 297 T HN 0.374 nan 8.240 nan 0.000 0.459 298 F N 4.616 124.680 119.950 0.190 0.000 2.449 298 F HA 0.571 5.098 4.527 0.000 0.000 0.342 298 F C -0.231 175.714 175.800 0.242 0.000 1.127 298 F CA -0.678 57.456 58.000 0.225 0.000 0.975 298 F CB 1.582 40.785 39.000 0.339 0.000 1.146 298 F HN 0.386 nan 8.300 nan 0.000 0.444 299 T N 6.435 120.689 114.554 -0.500 0.000 2.749 299 T HA 0.675 5.025 4.350 0.001 0.000 0.287 299 T C 0.110 174.266 174.700 -0.906 0.000 0.970 299 T CA -0.392 61.392 62.100 -0.525 0.000 0.980 299 T CB 0.976 69.696 68.868 -0.247 0.000 0.924 299 T HN 0.817 nan 8.240 nan 0.000 0.456 300 A N 5.774 128.180 122.820 -0.691 0.000 2.351 300 A HA 0.634 4.955 4.320 0.001 0.000 0.257 300 A C -2.123 175.319 177.584 -0.237 0.000 1.087 300 A CA -1.404 50.395 52.037 -0.395 0.000 0.798 300 A CB -0.137 18.870 19.000 0.012 0.000 1.033 300 A HN 0.532 nan 8.150 nan 0.000 0.488 301 P HA 0.341 nan 4.420 nan 0.000 0.281 301 P C -0.934 176.296 177.300 -0.116 0.000 1.249 301 P CA -0.383 62.596 63.100 -0.202 0.000 0.810 301 P CB 1.079 32.590 31.700 -0.315 0.000 1.008 302 K N 0.898 121.259 120.400 -0.066 0.000 2.469 302 K HA 0.702 5.022 4.320 0.001 0.000 0.254 302 K C -1.814 174.796 176.600 0.018 0.000 0.939 302 K CA -0.931 55.348 56.287 -0.014 0.000 0.812 302 K CB 2.489 34.984 32.500 -0.008 0.000 1.301 302 K HN 0.523 nan 8.250 nan 0.000 0.433 303 A N 3.070 125.923 122.820 0.055 0.000 2.569 303 A HA 0.298 4.618 4.320 0.001 0.000 0.282 303 A C -1.620 176.045 177.584 0.135 0.000 1.165 303 A CA -0.585 51.502 52.037 0.083 0.000 0.747 303 A CB 0.261 19.296 19.000 0.058 0.000 1.215 303 A HN 0.818 nan 8.150 nan 0.000 0.431 304 H N 0.142 119.261 119.070 0.081 0.000 2.511 304 H HA 0.492 5.048 4.556 0.001 0.000 0.346 304 H C 0.796 176.262 175.328 0.230 0.000 1.128 304 H CA 0.563 56.673 56.048 0.103 0.000 1.342 304 H CB 0.958 30.735 29.762 0.024 0.000 1.470 304 H HN 0.794 nan 8.280 nan 0.000 0.546 305 H N 2.113 121.046 119.070 -0.228 0.000 2.557 305 H HA 0.123 4.680 4.556 0.001 0.000 0.281 305 H C -0.087 175.368 175.328 0.212 0.000 0.990 305 H CA 0.780 56.832 56.048 0.007 0.000 1.278 305 H CB 0.200 29.903 29.762 -0.098 0.000 1.451 305 H HN 0.890 nan 8.280 nan 0.000 0.516 306 H N 0.000 119.081 119.070 0.018 0.000 2.539 306 H HA 0.000 4.556 4.556 0.001 0.000 0.296 306 H CA 0.000 56.117 56.048 0.116 0.000 1.023 306 H CB 0.000 29.821 29.762 0.098 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496