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 3oet_1_H DATA FIRST_RESID -1 DATA SEQUENCE NAXKILVDEN XPYARELFSR LGEVKAVPGR PIPVEELNHA DALXVRSVTK DATA SEQUENCE VNESLLSGTP INFVGTATAG TDHVDEAWLK QAGIGFSAAP GCNAIAVVEY DATA SEQUENCE VFSALLXLAE RDGFSLRDRT IGIVGVGNVG SRLQTRLEAL GIRTLLCDPP DATA SEQUENCE RAARGDEGDF RTLDELVQEA DVLTFHTPLY KDGPYKTLHL ADETLIRRLK DATA SEQUENCE PGAILINACR GPVVDNAALL ARLNAGQPLS VVLDVWEGEP DLNVALLEAV DATA SEQUENCE DIGTSHIAGY TLEGKARGTT QVFEAYSAFI GREQRVALET LLPAPEFGRI DATA SEQUENCE TLHGPLDQPT LKRLAHLVYD VRRDDAPLRK VAGIPGEFDK LRKNYLERRE DATA SEQUENCE WSSLYVXCDD ETAAALLCKL GFNAVHHP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.537 175.510 0.044 0.000 1.280 -1 N CA 0.000 53.071 53.050 0.035 0.000 0.885 -1 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 I N 5.780 126.340 120.570 -0.017 0.000 2.410 3 I HA 0.352 4.520 4.170 -0.003 0.000 0.286 3 I C -0.444 175.591 176.117 -0.136 0.000 1.009 3 I CA -0.931 60.287 61.300 -0.135 0.000 1.111 3 I CB 1.416 39.294 38.000 -0.204 0.000 1.262 3 I HN 0.365 nan 8.210 nan 0.000 0.443 4 L N 7.036 128.172 121.223 -0.145 0.000 2.292 4 L HA 0.594 4.932 4.340 -0.003 0.000 0.284 4 L C -0.192 176.589 176.870 -0.149 0.000 1.065 4 L CA -0.884 53.894 54.840 -0.103 0.000 0.806 4 L CB 1.481 43.505 42.059 -0.057 0.000 1.175 4 L HN 0.424 nan 8.230 nan 0.000 0.431 5 V N -0.925 118.929 119.914 -0.101 0.000 2.656 5 V HA 0.389 4.507 4.120 -0.003 0.000 0.307 5 V C -0.343 175.730 176.094 -0.034 0.000 1.051 5 V CA -0.976 61.272 62.300 -0.087 0.000 0.893 5 V CB 1.910 33.700 31.823 -0.054 0.000 0.999 5 V HN 0.693 nan 8.190 nan 0.000 0.426 6 D N 3.877 124.264 120.400 -0.021 0.000 2.487 6 D HA -0.043 4.595 4.640 -0.003 0.000 0.243 6 D C 1.309 177.604 176.300 -0.008 0.000 1.154 6 D CA 0.743 54.736 54.000 -0.011 0.000 0.876 6 D CB 1.390 42.187 40.800 -0.006 0.000 1.161 6 D HN 0.965 nan 8.370 nan 0.000 0.478 7 E N 2.464 122.656 120.200 -0.013 0.000 2.515 7 E HA -0.136 4.212 4.350 -0.003 0.000 0.201 7 E C -0.011 176.574 176.600 -0.024 0.000 1.071 7 E CA 0.239 56.629 56.400 -0.015 0.000 0.880 7 E CB 0.128 29.818 29.700 -0.016 0.000 0.828 7 E HN 0.232 nan 8.360 nan 0.000 0.540 11 Y N -0.468 119.820 120.300 -0.020 0.000 4.604 11 Y HA -0.251 4.297 4.550 -0.003 0.000 0.230 11 Y C 1.803 177.690 175.900 -0.021 0.000 1.066 11 Y CA 1.070 59.144 58.100 -0.042 0.000 1.990 11 Y CB -2.404 36.008 38.460 -0.081 0.000 1.619 11 Y HN 0.593 nan 8.280 nan 0.000 0.649 12 A N 0.372 123.264 122.820 0.120 0.000 1.841 12 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 12 A C 2.258 179.970 177.584 0.214 0.000 1.199 12 A CA 2.336 54.501 52.037 0.213 0.000 0.621 12 A CB -0.636 18.463 19.000 0.165 0.000 0.835 12 A HN 0.585 nan 8.150 nan 0.000 0.445 13 R N -0.505 120.067 120.500 0.120 0.000 2.073 13 R HA -0.145 4.193 4.340 -0.003 0.000 0.234 13 R C 2.265 178.610 176.300 0.076 0.000 1.134 13 R CA 2.075 58.237 56.100 0.103 0.000 0.952 13 R CB -0.519 29.814 30.300 0.055 0.000 0.850 13 R HN 0.474 nan 8.270 nan 0.000 0.433 14 E N 0.224 120.452 120.200 0.047 0.000 2.086 14 E HA -0.209 4.139 4.350 -0.003 0.000 0.200 14 E C 1.821 178.372 176.600 -0.081 0.000 1.012 14 E CA 1.674 58.080 56.400 0.010 0.000 0.812 14 E CB -0.400 29.335 29.700 0.060 0.000 0.743 14 E HN 0.398 nan 8.360 nan 0.000 0.453 15 L N -1.338 119.788 121.223 -0.161 0.000 2.145 15 L HA 0.286 4.624 4.340 -0.003 0.000 0.201 15 L C 2.187 178.811 176.870 -0.409 0.000 1.075 15 L CA 1.589 56.107 54.840 -0.537 0.000 0.773 15 L CB -0.712 40.886 42.059 -0.770 0.000 0.936 15 L HN 0.318 nan 8.230 nan 0.000 0.451 16 F N -0.337 119.630 119.950 0.028 0.000 2.367 16 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 16 F C 2.610 178.513 175.800 0.172 0.000 1.094 16 F CA 1.014 59.144 58.000 0.216 0.000 1.409 16 F CB -0.813 38.286 39.000 0.165 0.000 1.064 16 F HN 0.165 nan 8.300 nan 0.000 0.528 17 S N 0.046 115.892 115.700 0.244 0.000 2.595 17 S HA -0.109 4.359 4.470 -0.003 0.000 0.235 17 S C 1.746 176.433 174.600 0.146 0.000 0.974 17 S CA 0.371 58.672 58.200 0.168 0.000 0.942 17 S CB -0.610 62.653 63.200 0.104 0.000 0.766 17 S HN 0.414 nan 8.310 nan 0.000 0.536 18 R N 0.272 120.876 120.500 0.172 0.000 2.161 18 R HA 0.301 4.639 4.340 -0.003 0.000 0.213 18 R C 1.667 178.089 176.300 0.203 0.000 1.055 18 R CA 0.826 57.027 56.100 0.169 0.000 0.996 18 R CB -0.258 30.155 30.300 0.189 0.000 0.901 18 R HN 0.426 nan 8.270 nan 0.000 0.456 19 L N -1.106 120.287 121.223 0.283 0.000 2.515 19 L HA 0.305 4.643 4.340 -0.003 0.000 0.223 19 L C 1.008 178.004 176.870 0.210 0.000 1.079 19 L CA 0.083 55.069 54.840 0.244 0.000 0.857 19 L CB 0.644 42.902 42.059 0.332 0.000 1.050 19 L HN 0.212 nan 8.230 nan 0.000 0.476 20 G N -0.778 108.151 108.800 0.216 0.000 2.489 20 G HA2 0.221 4.179 3.960 -0.003 0.000 0.305 20 G HA3 0.221 4.179 3.960 -0.003 0.000 0.305 20 G C -1.619 173.356 174.900 0.127 0.000 1.311 20 G CA -0.626 44.567 45.100 0.156 0.000 0.813 20 G HN -0.169 nan 8.290 nan 0.000 0.480 21 E N -0.844 119.412 120.200 0.094 0.000 2.415 21 E HA 0.408 4.756 4.350 -0.003 0.000 0.263 21 E C -0.308 176.333 176.600 0.069 0.000 0.995 21 E CA 0.405 56.848 56.400 0.071 0.000 0.915 21 E CB 1.105 30.838 29.700 0.056 0.000 0.951 21 E HN 0.356 nan 8.360 nan 0.000 0.449 22 V N 4.408 124.360 119.914 0.063 0.000 2.531 22 V HA 0.357 4.475 4.120 -0.003 0.000 0.301 22 V C -0.533 175.578 176.094 0.028 0.000 1.034 22 V CA -0.906 61.423 62.300 0.048 0.000 0.865 22 V CB 1.755 33.634 31.823 0.093 0.000 0.995 22 V HN 0.496 nan 8.190 nan 0.000 0.424 23 K N 3.785 124.189 120.400 0.007 0.000 2.323 23 K HA 0.812 5.130 4.320 -0.003 0.000 0.259 23 K C -0.301 176.295 176.600 -0.006 0.000 0.947 23 K CA -0.186 56.103 56.287 0.003 0.000 0.819 23 K CB 1.725 34.227 32.500 0.003 0.000 1.109 23 K HN 0.847 nan 8.250 nan 0.000 0.429 24 A N 3.272 126.092 122.820 -0.001 0.000 2.363 24 A HA 0.616 4.934 4.320 -0.003 0.000 0.270 24 A C -0.845 176.734 177.584 -0.008 0.000 1.121 24 A CA -0.461 51.572 52.037 -0.005 0.000 0.800 24 A CB 0.610 19.608 19.000 -0.003 0.000 1.052 24 A HN 0.490 nan 8.150 nan 0.000 0.493 25 V N 4.407 124.314 119.914 -0.011 0.000 2.925 25 V HA 0.493 4.611 4.120 -0.003 0.000 0.311 25 V C -2.355 173.732 176.094 -0.010 0.000 1.104 25 V CA -1.501 60.794 62.300 -0.009 0.000 0.954 25 V CB 2.525 34.342 31.823 -0.009 0.000 1.022 25 V HN 0.875 nan 8.190 nan 0.000 0.427 26 P HA 0.192 nan 4.420 nan 0.000 0.274 26 P C 0.562 177.856 177.300 -0.009 0.000 1.231 26 P CA 0.023 63.117 63.100 -0.010 0.000 0.790 26 P CB 1.073 32.767 31.700 -0.009 0.000 0.951 27 G N 0.953 109.746 108.800 -0.011 0.000 2.985 27 G HA2 0.008 3.966 3.960 -0.003 0.000 0.209 27 G HA3 0.008 3.966 3.960 -0.003 0.000 0.209 27 G C 0.591 175.487 174.900 -0.007 0.000 1.165 27 G CA -0.035 45.060 45.100 -0.009 0.000 0.776 27 G HN 0.602 nan 8.290 nan 0.000 0.541 28 R N 0.558 121.053 120.500 -0.008 0.000 3.146 28 R HA 0.247 4.585 4.340 -0.003 0.000 0.283 28 R C -3.010 173.285 176.300 -0.007 0.000 1.375 28 R CA -0.886 55.210 56.100 -0.007 0.000 1.029 28 R CB 1.391 31.685 30.300 -0.010 0.000 1.375 28 R HN 0.094 nan 8.270 nan 0.000 0.380 29 P HA 0.412 nan 4.420 nan 0.000 0.287 29 P C -0.433 176.866 177.300 -0.002 0.000 1.270 29 P CA -0.662 62.436 63.100 -0.004 0.000 0.844 29 P CB 1.337 33.034 31.700 -0.005 0.000 1.068 30 I N 2.924 123.494 120.570 -0.000 0.000 2.337 30 I HA 0.178 4.346 4.170 -0.003 0.000 0.291 30 I C -1.911 174.210 176.117 0.006 0.000 1.046 30 I CA -1.978 59.324 61.300 0.003 0.000 1.324 30 I CB 0.732 38.735 38.000 0.005 0.000 1.409 30 I HN 0.177 nan 8.210 nan 0.000 0.494 31 P HA -0.045 nan 4.420 nan 0.000 0.267 31 P C 0.671 177.983 177.300 0.021 0.000 1.200 31 P CA -0.006 63.102 63.100 0.013 0.000 0.772 31 P CB 1.102 32.810 31.700 0.014 0.000 0.855 32 V N 2.467 122.395 119.914 0.024 0.000 2.649 32 V HA -0.160 3.958 4.120 -0.003 0.000 0.248 32 V C 2.158 178.284 176.094 0.053 0.000 1.054 32 V CA 1.753 64.070 62.300 0.028 0.000 1.073 32 V CB -0.487 31.346 31.823 0.017 0.000 0.699 32 V HN 0.456 nan 8.190 nan 0.000 0.463 33 E N -0.568 119.673 120.200 0.069 0.000 2.171 33 E HA -0.308 4.040 4.350 -0.003 0.000 0.197 33 E C 2.032 178.742 176.600 0.183 0.000 0.997 33 E CA 1.611 58.086 56.400 0.126 0.000 0.810 33 E CB -0.263 29.483 29.700 0.077 0.000 0.738 33 E HN 0.794 nan 8.360 nan 0.000 0.467 34 E N -0.043 120.218 120.200 0.101 0.000 2.051 34 E HA 0.033 4.381 4.350 -0.003 0.000 0.189 34 E C 2.107 178.761 176.600 0.090 0.000 0.979 34 E CA 0.715 57.168 56.400 0.089 0.000 0.803 34 E CB -0.247 29.479 29.700 0.042 0.000 0.761 34 E HN 0.341 nan 8.360 nan 0.000 0.451 35 L N 0.915 122.172 121.223 0.057 0.000 2.079 35 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 35 L C 1.776 178.661 176.870 0.025 0.000 1.081 35 L CA 1.014 55.877 54.840 0.037 0.000 0.752 35 L CB -0.503 41.571 42.059 0.025 0.000 0.896 35 L HN 0.157 nan 8.230 nan 0.000 0.433 36 N N -0.679 118.029 118.700 0.014 0.000 2.520 36 N HA -0.142 4.596 4.740 -0.003 0.000 0.185 36 N C 1.025 176.342 175.510 -0.321 0.000 1.068 36 N CA 1.069 54.046 53.050 -0.123 0.000 0.911 36 N CB -0.169 38.231 38.487 -0.144 0.000 0.961 36 N HN 0.511 nan 8.380 nan 0.000 0.446 37 H N -1.561 117.523 119.070 0.023 0.000 2.923 37 H HA 0.493 5.047 4.556 -0.003 0.000 0.268 37 H C 0.100 175.444 175.328 0.027 0.000 1.148 37 H CA -0.223 55.840 56.048 0.025 0.000 1.146 37 H CB 0.610 30.384 29.762 0.020 0.000 1.607 37 H HN 0.056 nan 8.280 nan 0.000 0.566 38 A N 0.122 122.994 122.820 0.087 0.000 2.293 38 A HA 0.257 4.575 4.320 -0.003 0.000 0.302 38 A C 0.377 177.994 177.584 0.056 0.000 1.119 38 A CA -0.447 51.627 52.037 0.061 0.000 0.823 38 A CB 0.762 19.782 19.000 0.034 0.000 1.097 38 A HN 0.247 nan 8.150 nan 0.000 0.491 39 D N -0.070 120.366 120.400 0.060 0.000 2.380 39 D HA 0.352 4.990 4.640 -0.003 0.000 0.212 39 D C 0.390 176.739 176.300 0.082 0.000 1.021 39 D CA 1.518 55.574 54.000 0.093 0.000 0.884 39 D CB 0.609 41.487 40.800 0.131 0.000 1.001 39 D HN 0.699 nan 8.370 nan 0.000 0.506 40 A N 0.479 123.289 122.820 -0.017 0.000 2.547 40 A HA 0.554 4.872 4.320 -0.003 0.000 0.297 40 A C -1.425 176.056 177.584 -0.173 0.000 1.056 40 A CA -0.527 51.434 52.037 -0.127 0.000 0.688 40 A CB 1.659 20.386 19.000 -0.454 0.000 1.282 40 A HN 0.059 nan 8.150 nan 0.000 0.400 44 R N 0.463 120.974 120.500 0.018 0.000 2.981 44 R HA 0.550 4.888 4.340 -0.003 0.000 0.228 44 R C 1.256 177.407 176.300 -0.249 0.000 1.421 44 R CA 0.054 56.128 56.100 -0.044 0.000 1.073 44 R CB 1.189 31.462 30.300 -0.046 0.000 1.568 44 R HN 0.911 nan 8.270 nan 0.000 0.514 45 S N -0.383 115.086 115.700 -0.385 0.000 2.547 45 S HA -0.094 4.374 4.470 -0.003 0.000 0.235 45 S C 1.743 176.073 174.600 -0.451 0.000 0.980 45 S CA 0.857 58.582 58.200 -0.791 0.000 0.941 45 S CB -0.504 62.446 63.200 -0.416 0.000 0.763 45 S HN 0.487 nan 8.310 nan 0.000 0.532 46 V N -1.346 118.435 119.914 -0.221 0.000 3.217 46 V HA 0.184 4.302 4.120 -0.003 0.000 0.264 46 V C 0.565 176.628 176.094 -0.052 0.000 1.135 46 V CA 0.558 62.797 62.300 -0.102 0.000 1.142 46 V CB -1.294 30.493 31.823 -0.060 0.000 0.754 46 V HN 0.411 nan 8.190 nan 0.000 0.484 47 T N 2.405 116.937 114.554 -0.037 0.000 2.743 47 T HA 0.356 4.704 4.350 -0.003 0.000 0.292 47 T C -0.170 174.615 174.700 0.141 0.000 0.972 47 T CA -0.337 61.792 62.100 0.048 0.000 0.967 47 T CB 1.078 69.984 68.868 0.063 0.000 0.926 47 T HN 0.394 nan 8.240 nan 0.000 0.459 48 K N 2.757 123.211 120.400 0.090 0.000 2.349 48 K HA 0.359 4.677 4.320 -0.003 0.000 0.289 48 K C -0.574 176.057 176.600 0.052 0.000 1.064 48 K CA -0.384 55.957 56.287 0.089 0.000 0.947 48 K CB 0.736 33.257 32.500 0.034 0.000 1.007 48 K HN 0.326 nan 8.250 nan 0.000 0.478 49 V N 5.169 125.111 119.914 0.046 0.000 2.350 49 V HA 0.222 4.340 4.120 -0.003 0.000 0.276 49 V C -0.273 175.803 176.094 -0.030 0.000 1.028 49 V CA -0.698 61.612 62.300 0.016 0.000 0.860 49 V CB 0.587 32.429 31.823 0.032 0.000 0.990 49 V HN 0.951 nan 8.190 nan 0.000 0.453 50 N N 2.343 120.993 118.700 -0.082 0.000 3.378 50 N HA 0.177 4.915 4.740 -0.003 0.000 0.294 50 N C 0.585 175.725 175.510 -0.617 0.000 1.544 50 N CA -0.688 52.227 53.050 -0.225 0.000 0.872 50 N CB 1.005 39.365 38.487 -0.211 0.000 1.670 50 N HN 0.295 nan 8.380 nan 0.000 0.551 51 E N -0.069 119.422 120.200 -1.181 0.000 2.118 51 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 51 E C 0.759 176.952 176.600 -0.679 0.000 0.992 51 E CA 1.983 57.415 56.400 -1.614 0.000 0.804 51 E CB -0.144 28.658 29.700 -1.498 0.000 0.741 51 E HN 0.537 nan 8.360 nan 0.000 0.458 52 S N 0.296 115.744 115.700 -0.420 0.000 2.399 52 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 52 S C 1.781 176.285 174.600 -0.159 0.000 1.022 52 S CA 0.845 58.906 58.200 -0.230 0.000 0.983 52 S CB -0.167 62.933 63.200 -0.166 0.000 0.803 52 S HN 0.253 nan 8.310 nan 0.000 0.480 53 L N 0.728 121.858 121.223 -0.154 0.000 2.095 53 L HA 0.214 4.552 4.340 -0.003 0.000 0.204 53 L C 1.674 178.523 176.870 -0.036 0.000 1.080 53 L CA 1.526 56.323 54.840 -0.072 0.000 0.759 53 L CB -0.083 41.951 42.059 -0.042 0.000 0.914 53 L HN 0.246 nan 8.230 nan 0.000 0.439 54 L N -1.853 119.350 121.223 -0.032 0.000 2.638 54 L HA 0.193 4.531 4.340 -0.003 0.000 0.232 54 L C 1.077 178.038 176.870 0.152 0.000 1.099 54 L CA -0.193 54.707 54.840 0.100 0.000 0.883 54 L CB 0.103 42.309 42.059 0.246 0.000 1.136 54 L HN 0.035 nan 8.230 nan 0.000 0.492 55 S N 0.337 116.083 115.700 0.076 0.000 2.563 55 S HA 0.173 4.641 4.470 -0.003 0.000 0.294 55 S C 1.405 176.061 174.600 0.092 0.000 1.279 55 S CA 0.958 59.237 58.200 0.132 0.000 1.069 55 S CB 0.363 63.568 63.200 0.008 0.000 0.828 55 S HN 0.651 nan 8.310 nan 0.000 0.497 56 G N 3.058 111.922 108.800 0.106 0.000 2.189 56 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.267 56 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.267 56 G C 0.329 175.248 174.900 0.032 0.000 0.975 56 G CA 0.908 46.041 45.100 0.055 0.000 0.644 56 G HN 1.412 nan 8.290 nan 0.000 0.537 57 T N -1.428 113.154 114.554 0.047 0.000 2.899 57 T HA 0.641 4.989 4.350 -0.003 0.000 0.284 57 T C -0.902 173.818 174.700 0.033 0.000 1.004 57 T CA -0.841 61.272 62.100 0.022 0.000 1.043 57 T CB 2.203 71.093 68.868 0.036 0.000 1.013 57 T HN 0.016 nan 8.240 nan 0.000 0.518 58 P HA 0.289 nan 4.420 nan 0.000 0.255 58 P C 0.109 177.448 177.300 0.065 0.000 1.301 58 P CA -0.200 62.921 63.100 0.035 0.000 0.817 58 P CB -0.237 31.472 31.700 0.016 0.000 1.259 59 I N 2.558 123.168 120.570 0.067 0.000 2.581 59 I HA -0.039 4.129 4.170 -0.003 0.000 0.285 59 I C 1.304 177.483 176.117 0.103 0.000 1.129 59 I CA 0.004 61.353 61.300 0.081 0.000 1.397 59 I CB 0.301 38.340 38.000 0.065 0.000 1.399 59 I HN -0.003 nan 8.210 nan 0.000 0.537 60 N N 6.979 125.771 118.700 0.155 0.000 2.203 60 N HA 0.053 4.791 4.740 -0.003 0.000 0.207 60 N C -0.479 175.143 175.510 0.186 0.000 1.130 60 N CA -0.072 53.105 53.050 0.212 0.000 0.861 60 N CB 0.502 39.180 38.487 0.319 0.000 1.005 60 N HN 0.414 nan 8.380 nan 0.000 0.507 61 F N 0.214 120.091 119.950 -0.120 0.000 2.604 61 F HA 0.516 5.041 4.527 -0.004 0.000 0.316 61 F C -1.713 173.971 175.800 -0.194 0.000 1.136 61 F CA -0.899 56.908 58.000 -0.323 0.000 0.989 61 F CB 1.805 40.449 39.000 -0.592 0.000 1.258 61 F HN -0.248 nan 8.300 nan 0.000 0.451 62 V N 4.576 124.189 119.914 -0.501 0.000 2.495 62 V HA 0.789 4.907 4.120 -0.003 0.000 0.298 62 V C 0.076 175.967 176.094 -0.338 0.000 1.031 62 V CA -0.504 61.682 62.300 -0.189 0.000 0.871 62 V CB 1.556 33.401 31.823 0.037 0.000 0.988 62 V HN 0.970 nan 8.190 nan 0.000 0.432 63 G N 1.451 110.240 108.800 -0.018 0.000 2.415 63 G HA2 0.565 4.523 3.960 -0.003 0.000 0.327 63 G HA3 0.565 4.523 3.960 -0.003 0.000 0.327 63 G C -0.635 174.284 174.900 0.032 0.000 1.182 63 G CA -0.434 44.680 45.100 0.023 0.000 0.924 63 G HN 0.599 nan 8.290 nan 0.000 0.470 64 T N 0.625 115.170 114.554 -0.016 0.000 2.892 64 T HA 0.509 4.857 4.350 -0.003 0.000 0.311 64 T C 0.467 175.225 174.700 0.098 0.000 1.033 64 T CA -0.097 62.077 62.100 0.123 0.000 0.991 64 T CB 0.503 69.546 68.868 0.293 0.000 0.981 64 T HN 0.913 nan 8.240 nan 0.000 0.457 65 A N 4.450 127.339 122.820 0.114 0.000 3.051 65 A HA 0.519 4.837 4.320 -0.003 0.000 0.275 65 A C 0.619 178.258 177.584 0.092 0.000 1.900 65 A CA 0.060 52.160 52.037 0.105 0.000 1.496 65 A CB -0.752 18.316 19.000 0.113 0.000 1.013 65 A HN 0.763 nan 8.150 nan 0.000 0.611 66 T N -0.495 114.117 114.554 0.098 0.000 3.225 66 T HA 0.432 4.780 4.350 -0.003 0.000 0.356 66 T C 0.899 175.664 174.700 0.108 0.000 1.460 66 T CA 0.151 62.319 62.100 0.113 0.000 1.126 66 T CB 1.075 70.049 68.868 0.178 0.000 1.321 66 T HN 0.821 nan 8.240 nan 0.000 0.478 67 A N 2.739 125.615 122.820 0.093 0.000 1.969 67 A HA 0.431 4.749 4.320 -0.003 0.000 0.218 67 A C 1.249 178.895 177.584 0.103 0.000 1.169 67 A CA 1.457 53.544 52.037 0.083 0.000 0.635 67 A CB -0.620 18.419 19.000 0.066 0.000 0.810 67 A HN 0.926 nan 8.150 nan 0.000 0.445 68 G N -2.244 106.637 108.800 0.136 0.000 2.509 68 G HA2 0.442 4.400 3.960 -0.003 0.000 0.328 68 G HA3 0.442 4.400 3.960 -0.003 0.000 0.328 68 G C 0.250 175.265 174.900 0.192 0.000 1.194 68 G CA 0.510 45.697 45.100 0.146 0.000 0.967 68 G HN 0.508 nan 8.290 nan 0.000 0.488 69 T N -2.618 112.017 114.554 0.135 0.000 3.393 69 T HA 0.201 4.549 4.350 -0.003 0.000 0.298 69 T C 0.274 174.951 174.700 -0.040 0.000 1.004 69 T CA -0.181 61.943 62.100 0.041 0.000 0.956 69 T CB 0.567 69.488 68.868 0.088 0.000 1.182 69 T HN 0.215 nan 8.240 nan 0.000 0.497 70 D N 2.427 122.876 120.400 0.080 0.000 2.178 70 D HA -0.120 4.518 4.640 -0.003 0.000 0.201 70 D C 1.903 178.239 176.300 0.059 0.000 0.980 70 D CA 1.247 55.295 54.000 0.080 0.000 0.842 70 D CB -0.186 40.690 40.800 0.127 0.000 0.948 70 D HN 0.788 nan 8.370 nan 0.000 0.472 71 H N -0.723 118.367 119.070 0.033 0.000 2.543 71 H HA 0.192 4.746 4.556 -0.003 0.000 0.269 71 H C -0.199 175.131 175.328 0.003 0.000 1.005 71 H CA 0.056 56.116 56.048 0.020 0.000 1.146 71 H CB -0.365 29.416 29.762 0.032 0.000 1.353 71 H HN -0.125 nan 8.280 nan 0.000 0.595 72 V N 1.709 121.427 119.914 -0.326 0.000 2.487 72 V HA 0.062 4.180 4.120 -0.003 0.000 0.298 72 V C -0.063 175.887 176.094 -0.240 0.000 1.028 72 V CA -1.026 61.075 62.300 -0.330 0.000 0.860 72 V CB 2.212 33.721 31.823 -0.524 0.000 0.991 72 V HN 0.161 nan 8.190 nan 0.000 0.427 73 D N 3.442 123.749 120.400 -0.154 0.000 2.508 73 D HA 0.122 4.760 4.640 -0.003 0.000 0.224 73 D C 1.197 177.420 176.300 -0.128 0.000 1.171 73 D CA 0.101 54.051 54.000 -0.083 0.000 1.006 73 D CB 0.615 41.422 40.800 0.012 0.000 1.073 73 D HN 0.677 nan 8.370 nan 0.000 0.513 74 E N 1.487 121.531 120.200 -0.260 0.000 2.085 74 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 74 E C 1.901 178.400 176.600 -0.169 0.000 0.994 74 E CA 1.227 57.419 56.400 -0.345 0.000 0.801 74 E CB 0.115 29.600 29.700 -0.358 0.000 0.743 74 E HN 0.539 nan 8.360 nan 0.000 0.453 75 A N 1.204 123.976 122.820 -0.080 0.000 1.851 75 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 75 A C 1.914 179.484 177.584 -0.024 0.000 1.195 75 A CA 1.554 53.568 52.037 -0.038 0.000 0.622 75 A CB -1.234 17.765 19.000 -0.001 0.000 0.831 75 A HN 0.509 nan 8.150 nan 0.000 0.444 76 W N 0.736 121.976 121.300 -0.100 0.000 2.304 76 W HA -0.247 4.411 4.660 -0.003 0.000 0.315 76 W C 1.930 178.398 176.519 -0.086 0.000 1.233 76 W CA 2.264 59.559 57.345 -0.083 0.000 1.261 76 W CB -0.481 28.931 29.460 -0.080 0.000 1.150 76 W HN 0.296 nan 8.180 nan 0.000 0.494 77 L N 0.537 121.650 121.223 -0.184 0.000 2.043 77 L HA -0.300 4.038 4.340 -0.003 0.000 0.212 77 L C 2.584 179.253 176.870 -0.335 0.000 1.075 77 L CA 2.184 56.827 54.840 -0.327 0.000 0.752 77 L CB -1.237 40.695 42.059 -0.212 0.000 0.891 77 L HN 0.048 nan 8.230 nan 0.000 0.432 78 K N 0.486 120.747 120.400 -0.232 0.000 2.009 78 K HA -0.300 4.018 4.320 -0.003 0.000 0.210 78 K C 2.198 178.668 176.600 -0.218 0.000 1.049 78 K CA 2.010 58.196 56.287 -0.170 0.000 0.929 78 K CB -0.294 32.142 32.500 -0.105 0.000 0.714 78 K HN 0.274 nan 8.250 nan 0.000 0.440 79 Q N 0.032 119.666 119.800 -0.277 0.000 2.077 79 Q HA -0.196 4.142 4.340 -0.003 0.000 0.206 79 Q C 1.731 177.516 176.000 -0.358 0.000 0.989 79 Q CA 2.005 57.640 55.803 -0.280 0.000 0.853 79 Q CB -0.335 28.238 28.738 -0.275 0.000 0.907 79 Q HN 0.498 nan 8.270 nan 0.000 0.418 80 A N -0.395 122.053 122.820 -0.619 0.000 2.235 80 A HA 0.248 4.566 4.320 -0.003 0.000 0.208 80 A C 1.453 178.861 177.584 -0.294 0.000 1.172 80 A CA 0.876 52.579 52.037 -0.557 0.000 0.786 80 A CB -0.528 17.858 19.000 -1.023 0.000 0.804 80 A HN 0.748 nan 8.150 nan 0.000 0.479 81 G N -0.791 107.878 108.800 -0.219 0.000 2.160 81 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.251 81 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.251 81 G C 0.032 174.917 174.900 -0.025 0.000 1.008 81 G CA 0.378 45.425 45.100 -0.089 0.000 0.724 81 G HN 0.499 nan 8.290 nan 0.000 0.514 82 I N 1.465 121.981 120.570 -0.091 0.000 2.342 82 I HA 0.461 4.629 4.170 -0.003 0.000 0.291 82 I C 1.412 177.516 176.117 -0.021 0.000 1.010 82 I CA -0.329 60.952 61.300 -0.031 0.000 1.308 82 I CB 1.325 39.267 38.000 -0.097 0.000 1.400 82 I HN 0.148 nan 8.210 nan 0.000 0.488 83 G N 5.662 114.476 108.800 0.023 0.000 2.432 83 G HA2 0.209 4.167 3.960 -0.003 0.000 0.239 83 G HA3 0.209 4.167 3.960 -0.003 0.000 0.239 83 G C -1.081 173.455 174.900 -0.608 0.000 1.291 83 G CA 0.096 45.114 45.100 -0.137 0.000 0.863 83 G HN 0.441 nan 8.290 nan 0.000 0.560 84 F N 1.221 120.788 119.950 -0.639 0.000 2.565 84 F HA 0.709 5.234 4.527 -0.003 0.000 0.313 84 F C -0.310 175.214 175.800 -0.459 0.000 1.091 84 F CA -1.049 56.565 58.000 -0.642 0.000 0.915 84 F CB 2.576 41.392 39.000 -0.306 0.000 1.208 84 F HN 0.538 nan 8.300 nan 0.000 0.453 85 S N 3.139 118.034 115.700 -1.341 0.000 2.546 85 S HA 0.866 5.334 4.470 -0.003 0.000 0.272 85 S C -0.769 173.185 174.600 -1.076 0.000 1.140 85 S CA -0.014 57.652 58.200 -0.891 0.000 0.920 85 S CB 1.248 64.364 63.200 -0.139 0.000 1.083 85 S HN 1.118 nan 8.310 nan 0.000 0.476 86 A N 2.488 124.888 122.820 -0.701 0.000 3.538 86 A HA 0.956 5.274 4.320 -0.003 0.000 0.174 86 A C 0.082 177.609 177.584 -0.096 0.000 1.733 86 A CA -0.019 51.834 52.037 -0.306 0.000 0.888 86 A CB 0.037 18.991 19.000 -0.076 0.000 1.804 86 A HN 1.542 nan 8.150 nan 0.000 0.626 87 A N 0.427 123.244 122.820 -0.004 0.000 3.410 87 A HA 0.591 4.909 4.320 -0.003 0.000 0.276 87 A C -2.874 174.731 177.584 0.035 0.000 0.995 87 A CA -1.171 50.882 52.037 0.026 0.000 0.934 87 A CB -0.042 18.987 19.000 0.049 0.000 1.191 87 A HN 0.405 nan 8.150 nan 0.000 0.511 88 P HA 0.239 nan 4.420 nan 0.000 0.263 88 P C 1.080 178.399 177.300 0.032 0.000 1.195 88 P CA 1.997 65.121 63.100 0.039 0.000 0.762 88 P CB 0.836 32.560 31.700 0.041 0.000 0.799 89 G N 2.883 111.701 108.800 0.030 0.000 2.179 89 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.260 89 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.260 89 G C 1.105 176.014 174.900 0.015 0.000 0.977 89 G CA 0.204 45.315 45.100 0.018 0.000 0.641 89 G HN 0.674 nan 8.290 nan 0.000 0.533 90 C N 0.400 119.715 119.300 0.025 0.000 2.396 90 C HA -0.062 4.396 4.460 -0.003 0.000 0.277 90 C C 2.154 177.153 174.990 0.015 0.000 1.231 90 C CA 1.781 60.813 59.018 0.024 0.000 1.775 90 C CB -1.002 26.761 27.740 0.038 0.000 2.036 90 C HN 0.864 nan 8.230 nan 0.000 0.484 91 N N 1.331 120.041 118.700 0.017 0.000 2.214 91 N HA 0.360 5.098 4.740 -0.003 0.000 0.214 91 N C 1.114 176.616 175.510 -0.013 0.000 1.132 91 N CA 0.622 53.677 53.050 0.008 0.000 0.856 91 N CB -0.493 38.011 38.487 0.028 0.000 1.020 91 N HN 0.581 nan 8.380 nan 0.000 0.509 92 A N 0.909 123.719 122.820 -0.017 0.000 1.930 92 A HA 0.064 4.382 4.320 -0.003 0.000 0.217 92 A C 2.028 179.577 177.584 -0.058 0.000 1.175 92 A CA 0.808 52.825 52.037 -0.034 0.000 0.627 92 A CB -0.554 18.427 19.000 -0.031 0.000 0.815 92 A HN 0.309 nan 8.150 nan 0.000 0.443 93 I N -0.575 119.953 120.570 -0.070 0.000 2.500 93 I HA -0.171 3.997 4.170 -0.003 0.000 0.252 93 I C 2.914 178.938 176.117 -0.155 0.000 1.142 93 I CA 0.688 61.915 61.300 -0.122 0.000 1.451 93 I CB -0.272 37.649 38.000 -0.131 0.000 1.093 93 I HN 0.346 nan 8.210 nan 0.000 0.430 94 A N 0.773 123.529 122.820 -0.107 0.000 1.873 94 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 94 A C 2.391 179.947 177.584 -0.046 0.000 1.193 94 A CA 2.169 54.149 52.037 -0.096 0.000 0.629 94 A CB -1.051 17.913 19.000 -0.061 0.000 0.826 94 A HN 0.241 nan 8.150 nan 0.000 0.447 95 V N -0.475 119.418 119.914 -0.035 0.000 2.427 95 V HA -0.190 3.928 4.120 -0.003 0.000 0.248 95 V C 2.497 178.646 176.094 0.093 0.000 1.051 95 V CA 1.810 64.112 62.300 0.004 0.000 1.048 95 V CB -0.655 31.160 31.823 -0.014 0.000 0.666 95 V HN 0.373 nan 8.190 nan 0.000 0.456 96 V N -0.077 119.847 119.914 0.018 0.000 2.453 96 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 96 V C 2.319 178.499 176.094 0.144 0.000 1.048 96 V CA 1.695 64.030 62.300 0.058 0.000 1.049 96 V CB -0.564 31.268 31.823 0.016 0.000 0.672 96 V HN 0.608 nan 8.190 nan 0.000 0.457 97 E N -0.975 119.176 120.200 -0.082 0.000 2.285 97 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 97 E C 1.978 178.727 176.600 0.250 0.000 0.997 97 E CA 0.999 57.239 56.400 -0.267 0.000 0.845 97 E CB -0.119 29.015 29.700 -0.943 0.000 0.782 97 E HN 0.793 nan 8.360 nan 0.000 0.491 98 Y N 0.963 121.366 120.300 0.171 0.000 2.200 98 Y HA -0.208 4.340 4.550 -0.003 0.000 0.290 98 Y C 2.122 178.180 175.900 0.262 0.000 1.137 98 Y CA 1.034 59.329 58.100 0.325 0.000 1.163 98 Y CB -0.057 38.535 38.460 0.220 0.000 0.988 98 Y HN -0.205 nan 8.280 nan 0.000 0.518 99 V N -0.000 120.165 119.914 0.420 0.000 2.358 99 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 99 V C 2.042 178.202 176.094 0.111 0.000 1.047 99 V CA 1.993 64.431 62.300 0.230 0.000 1.035 99 V CB -0.830 31.080 31.823 0.145 0.000 0.658 99 V HN 0.393 nan 8.190 nan 0.000 0.452 100 F N 0.111 120.191 119.950 0.216 0.000 2.186 100 F HA -0.150 4.375 4.527 -0.004 0.000 0.299 100 F C 2.796 178.761 175.800 0.276 0.000 1.090 100 F CA 1.741 59.909 58.000 0.281 0.000 1.307 100 F CB -0.669 38.616 39.000 0.475 0.000 1.019 100 F HN 0.085 nan 8.300 nan 0.000 0.489 101 S N -0.211 115.771 115.700 0.470 0.000 2.359 101 S HA -0.221 4.247 4.470 -0.003 0.000 0.224 101 S C 2.332 177.069 174.600 0.229 0.000 1.035 101 S CA 1.306 59.736 58.200 0.383 0.000 1.018 101 S CB -0.564 62.739 63.200 0.172 0.000 0.876 101 S HN 0.318 nan 8.310 nan 0.000 0.448 102 A N 1.216 124.054 122.820 0.029 0.000 1.873 102 A HA 0.066 4.384 4.320 -0.003 0.000 0.215 102 A C 2.239 179.869 177.584 0.076 0.000 1.186 102 A CA 1.435 53.460 52.037 -0.020 0.000 0.616 102 A CB -0.870 18.065 19.000 -0.108 0.000 0.823 102 A HN 0.561 nan 8.150 nan 0.000 0.442 103 L N -0.488 120.797 121.223 0.104 0.000 2.083 103 L HA -0.077 4.261 4.340 -0.003 0.000 0.209 103 L C 1.197 178.136 176.870 0.114 0.000 1.083 103 L CA 0.288 55.206 54.840 0.130 0.000 0.752 103 L CB -0.531 41.590 42.059 0.104 0.000 0.899 103 L HN 0.322 nan 8.230 nan 0.000 0.433 107 A N 0.473 122.971 122.820 -0.536 0.000 1.940 107 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 107 A C 1.961 179.141 177.584 -0.675 0.000 1.176 107 A CA 2.355 53.644 52.037 -1.247 0.000 0.631 107 A CB -0.340 18.213 19.000 -0.745 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.446 108 E N -0.523 119.476 120.200 -0.334 0.000 2.028 108 E HA -0.182 4.166 4.350 -0.003 0.000 0.190 108 E C 2.323 178.836 176.600 -0.145 0.000 0.984 108 E CA 0.748 57.029 56.400 -0.197 0.000 0.800 108 E CB -0.217 29.412 29.700 -0.120 0.000 0.758 108 E HN 0.546 nan 8.360 nan 0.000 0.448 109 R N 0.225 120.660 120.500 -0.109 0.000 2.094 109 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 109 R C 1.128 177.403 176.300 -0.041 0.000 1.137 109 R CA 2.149 58.220 56.100 -0.049 0.000 0.943 109 R CB -0.072 30.222 30.300 -0.011 0.000 0.850 109 R HN 0.224 nan 8.270 nan 0.000 0.433 110 D N -1.716 118.647 120.400 -0.062 0.000 2.350 110 D HA 0.110 4.748 4.640 -0.003 0.000 0.213 110 D C 0.676 176.989 176.300 0.022 0.000 1.031 110 D CA 0.924 54.947 54.000 0.038 0.000 0.861 110 D CB 0.670 41.606 40.800 0.227 0.000 0.926 110 D HN 0.514 nan 8.370 nan 0.000 0.520 111 G N 1.499 110.224 108.800 -0.125 0.000 2.225 111 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.264 111 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.264 111 G C 0.066 174.966 174.900 -0.000 0.000 1.060 111 G CA 0.403 45.456 45.100 -0.078 0.000 0.833 111 G HN 0.377 nan 8.290 nan 0.000 0.498 112 F N -0.510 119.443 119.950 0.005 0.000 2.541 112 F HA 0.896 5.420 4.527 -0.004 0.000 0.331 112 F C 0.288 176.092 175.800 0.005 0.000 1.057 112 F CA -1.550 56.453 58.000 0.005 0.000 0.975 112 F CB 1.379 40.383 39.000 0.007 0.000 1.246 112 F HN 0.236 nan 8.300 nan 0.000 0.484 113 S N 1.802 117.662 115.700 0.268 0.000 2.554 113 S HA 0.379 4.847 4.470 -0.003 0.000 0.278 113 S C 0.889 175.665 174.600 0.294 0.000 1.242 113 S CA -0.807 57.497 58.200 0.174 0.000 1.051 113 S CB 0.674 63.932 63.200 0.096 0.000 0.986 113 S HN 0.844 nan 8.310 nan 0.000 0.502 114 L N 3.760 125.115 121.223 0.220 0.000 2.083 114 L HA -0.007 4.331 4.340 -0.003 0.000 0.209 114 L C 2.506 179.466 176.870 0.150 0.000 1.083 114 L CA 1.202 56.183 54.840 0.235 0.000 0.752 114 L CB -0.297 41.874 42.059 0.187 0.000 0.899 114 L HN 0.706 nan 8.230 nan 0.000 0.433 115 R N -0.304 120.262 120.500 0.110 0.000 2.328 115 R HA -0.075 4.263 4.340 -0.003 0.000 0.200 115 R C 0.562 176.896 176.300 0.056 0.000 0.983 115 R CA 0.390 56.533 56.100 0.072 0.000 1.062 115 R CB 0.046 30.378 30.300 0.054 0.000 0.956 115 R HN 0.298 nan 8.270 nan 0.000 0.479 116 D N -0.448 119.993 120.400 0.068 0.000 2.433 116 D HA 0.064 4.702 4.640 -0.003 0.000 0.211 116 D C -0.090 176.208 176.300 -0.003 0.000 1.114 116 D CA 0.214 54.236 54.000 0.037 0.000 0.837 116 D CB 0.591 41.423 40.800 0.052 0.000 0.984 116 D HN -0.063 nan 8.370 nan 0.000 0.505 117 R N 0.197 120.697 120.500 0.000 0.000 2.598 117 R HA 0.516 4.854 4.340 -0.003 0.000 0.279 117 R C -0.102 176.179 176.300 -0.031 0.000 0.984 117 R CA -0.328 55.739 56.100 -0.055 0.000 0.999 117 R CB 1.078 31.335 30.300 -0.072 0.000 1.114 117 R HN -0.199 nan 8.270 nan 0.000 0.493 118 T N 2.945 117.469 114.554 -0.050 0.000 2.786 118 T HA 0.490 4.838 4.350 -0.003 0.000 0.283 118 T C 0.185 174.858 174.700 -0.045 0.000 0.992 118 T CA -0.544 61.534 62.100 -0.037 0.000 0.954 118 T CB 0.859 69.705 68.868 -0.037 0.000 0.934 118 T HN 0.243 nan 8.240 nan 0.000 0.440 119 I N 3.088 123.636 120.570 -0.037 0.000 2.328 119 I HA 0.380 4.548 4.170 -0.003 0.000 0.287 119 I C 0.941 177.026 176.117 -0.054 0.000 1.012 119 I CA -0.571 60.701 61.300 -0.047 0.000 1.195 119 I CB 0.970 38.944 38.000 -0.042 0.000 1.350 119 I HN 0.693 nan 8.210 nan 0.000 0.464 120 G N 7.467 116.223 108.800 -0.073 0.000 2.338 120 G HA2 0.582 4.540 3.960 -0.003 0.000 0.295 120 G HA3 0.582 4.540 3.960 -0.003 0.000 0.295 120 G C -0.302 174.521 174.900 -0.129 0.000 1.132 120 G CA -0.398 44.647 45.100 -0.093 0.000 0.922 120 G HN 0.569 nan 8.290 nan 0.000 0.427 121 I N 2.635 123.150 120.570 -0.092 0.000 2.312 121 I HA 0.171 4.339 4.170 -0.003 0.000 0.290 121 I C -0.241 175.814 176.117 -0.104 0.000 1.008 121 I CA -0.697 60.563 61.300 -0.066 0.000 1.226 121 I CB 1.893 39.892 38.000 -0.002 0.000 1.371 121 I HN 0.036 nan 8.210 nan 0.000 0.468 122 V N 5.760 125.537 119.914 -0.228 0.000 2.350 122 V HA 0.709 4.826 4.120 -0.003 0.000 0.276 122 V C 0.477 176.552 176.094 -0.031 0.000 1.028 122 V CA -0.474 61.697 62.300 -0.214 0.000 0.860 122 V CB 0.756 32.249 31.823 -0.550 0.000 0.990 122 V HN 1.058 nan 8.190 nan 0.000 0.453 123 G N 3.800 112.623 108.800 0.038 0.000 3.436 123 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.685 123 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.685 123 G C -0.802 174.152 174.900 0.090 0.000 1.039 123 G CA -0.461 44.683 45.100 0.072 0.000 0.879 123 G HN 0.905 nan 8.290 nan 0.000 0.478 124 V N 3.447 123.415 119.914 0.090 0.000 2.435 124 V HA 0.683 4.801 4.120 -0.003 0.000 0.263 124 V C 1.276 177.414 176.094 0.073 0.000 1.087 124 V CA 0.519 62.875 62.300 0.093 0.000 1.253 124 V CB 0.179 32.096 31.823 0.157 0.000 1.462 124 V HN 1.268 nan 8.190 nan 0.000 0.547 125 G N 0.623 109.450 108.800 0.044 0.000 3.019 125 G HA2 0.200 4.158 3.960 -0.003 0.000 0.152 125 G HA3 0.200 4.158 3.960 -0.003 0.000 0.152 125 G C 0.824 175.731 174.900 0.013 0.000 1.320 125 G CA -0.223 44.897 45.100 0.034 0.000 1.013 125 G HN 0.297 nan 8.290 nan 0.000 0.593 126 N N -0.654 118.054 118.700 0.013 0.000 2.069 126 N HA -0.188 4.550 4.740 -0.003 0.000 0.196 126 N C 2.206 177.697 175.510 -0.032 0.000 1.024 126 N CA 1.839 54.889 53.050 0.001 0.000 0.869 126 N CB -0.214 38.279 38.487 0.011 0.000 1.035 126 N HN 0.138 nan 8.380 nan 0.000 0.434 127 V N 0.403 120.280 119.914 -0.062 0.000 2.426 127 V HA -0.002 4.116 4.120 -0.003 0.000 0.242 127 V C 2.513 178.455 176.094 -0.253 0.000 1.036 127 V CA 1.699 63.905 62.300 -0.157 0.000 1.044 127 V CB -0.883 30.826 31.823 -0.191 0.000 0.688 127 V HN 0.307 nan 8.190 nan 0.000 0.462 128 G N 0.651 109.324 108.800 -0.212 0.000 2.446 128 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 128 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 128 G C 1.888 176.735 174.900 -0.088 0.000 1.168 128 G CA 1.508 46.502 45.100 -0.178 0.000 0.771 128 G HN 0.624 nan 8.290 nan 0.000 0.551 129 S N 0.110 115.788 115.700 -0.037 0.000 2.453 129 S HA 0.027 4.495 4.470 -0.003 0.000 0.231 129 S C 2.240 176.835 174.600 -0.009 0.000 1.005 129 S CA 0.964 59.158 58.200 -0.009 0.000 0.949 129 S CB -0.190 63.018 63.200 0.015 0.000 0.774 129 S HN 0.418 nan 8.310 nan 0.000 0.510 130 R N 0.026 120.511 120.500 -0.026 0.000 2.090 130 R HA 0.180 4.518 4.340 -0.003 0.000 0.228 130 R C 2.280 178.601 176.300 0.035 0.000 1.110 130 R CA 1.049 57.148 56.100 -0.002 0.000 0.973 130 R CB -0.575 29.713 30.300 -0.020 0.000 0.869 130 R HN 0.365 nan 8.270 nan 0.000 0.440 131 L N 1.604 122.821 121.223 -0.010 0.000 1.989 131 L HA -0.260 4.078 4.340 -0.003 0.000 0.211 131 L C 2.396 179.308 176.870 0.071 0.000 1.071 131 L CA 1.882 56.738 54.840 0.028 0.000 0.749 131 L CB -0.778 41.209 42.059 -0.119 0.000 0.890 131 L HN 0.218 nan 8.230 nan 0.000 0.431 132 Q N -1.096 118.716 119.800 0.020 0.000 1.967 132 Q HA -0.287 4.051 4.340 -0.003 0.000 0.210 132 Q C 1.938 177.973 176.000 0.059 0.000 1.005 132 Q CA 3.325 59.144 55.803 0.026 0.000 0.862 132 Q CB -0.451 28.286 28.738 -0.002 0.000 0.939 132 Q HN 0.593 nan 8.270 nan 0.000 0.417 133 T N 0.874 115.459 114.554 0.052 0.000 2.624 133 T HA -0.263 4.085 4.350 -0.003 0.000 0.266 133 T C 1.809 176.570 174.700 0.102 0.000 1.050 133 T CA 2.115 64.252 62.100 0.060 0.000 1.163 133 T CB -0.329 68.569 68.868 0.050 0.000 0.861 133 T HN 0.387 nan 8.240 nan 0.000 0.443 134 R N 0.286 120.884 120.500 0.163 0.000 2.093 134 R HA 0.170 4.508 4.340 -0.003 0.000 0.224 134 R C 2.589 179.075 176.300 0.309 0.000 1.101 134 R CA 0.760 56.997 56.100 0.229 0.000 0.979 134 R CB -0.412 30.057 30.300 0.282 0.000 0.877 134 R HN 0.371 nan 8.270 nan 0.000 0.441 135 L N 0.669 122.091 121.223 0.332 0.000 2.056 135 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 135 L C 2.151 179.110 176.870 0.148 0.000 1.078 135 L CA 1.389 56.385 54.840 0.260 0.000 0.749 135 L CB -0.377 41.766 42.059 0.140 0.000 0.901 135 L HN 0.212 nan 8.230 nan 0.000 0.433 136 E N 0.319 120.580 120.200 0.103 0.000 2.106 136 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 136 E C 2.292 178.927 176.600 0.059 0.000 0.984 136 E CA 0.977 57.414 56.400 0.061 0.000 0.806 136 E CB -0.110 29.611 29.700 0.035 0.000 0.750 136 E HN 0.478 nan 8.360 nan 0.000 0.458 137 A N 0.817 123.679 122.820 0.071 0.000 2.070 137 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 137 A C 1.982 179.597 177.584 0.051 0.000 1.159 137 A CA 0.916 52.985 52.037 0.054 0.000 0.656 137 A CB -0.263 18.772 19.000 0.059 0.000 0.800 137 A HN 0.152 nan 8.150 nan 0.000 0.453 138 L N -1.628 119.642 121.223 0.077 0.000 2.607 138 L HA 0.230 4.568 4.340 -0.003 0.000 0.228 138 L C 1.583 178.488 176.870 0.059 0.000 1.123 138 L CA 0.523 55.407 54.840 0.072 0.000 0.890 138 L CB 0.126 42.261 42.059 0.127 0.000 1.103 138 L HN 0.539 nan 8.230 nan 0.000 0.468 139 G N 1.055 109.886 108.800 0.052 0.000 2.160 139 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.251 139 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.251 139 G C 0.239 175.165 174.900 0.043 0.000 1.008 139 G CA -0.059 45.063 45.100 0.037 0.000 0.724 139 G HN 0.297 nan 8.290 nan 0.000 0.514 140 I N 0.302 120.910 120.570 0.063 0.000 2.441 140 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 140 I C 1.241 177.380 176.117 0.036 0.000 1.049 140 I CA -0.678 60.658 61.300 0.059 0.000 1.381 140 I CB 0.943 38.997 38.000 0.090 0.000 1.409 140 I HN 0.097 nan 8.210 nan 0.000 0.523 141 R N 4.440 124.951 120.500 0.019 0.000 2.401 141 R HA 0.227 4.565 4.340 -0.003 0.000 0.299 141 R C -0.409 175.888 176.300 -0.005 0.000 1.064 141 R CA -0.010 56.092 56.100 0.003 0.000 1.000 141 R CB 0.610 30.908 30.300 -0.004 0.000 0.973 141 R HN 0.796 nan 8.270 nan 0.000 0.438 142 T N 2.217 116.764 114.554 -0.012 0.000 2.876 142 T HA 0.497 4.845 4.350 -0.003 0.000 0.289 142 T C -0.315 174.364 174.700 -0.035 0.000 1.014 142 T CA -0.946 61.140 62.100 -0.022 0.000 0.986 142 T CB 1.252 70.109 68.868 -0.018 0.000 1.021 142 T HN 0.345 nan 8.240 nan 0.000 0.458 143 L N 2.989 124.188 121.223 -0.039 0.000 2.329 143 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 143 L C -0.586 176.260 176.870 -0.039 0.000 1.014 143 L CA -1.229 53.587 54.840 -0.040 0.000 0.814 143 L CB 1.731 43.770 42.059 -0.033 0.000 1.257 143 L HN 0.546 nan 8.230 nan 0.000 0.424 144 L N 2.548 123.749 121.223 -0.036 0.000 2.317 144 L HA 0.556 4.894 4.340 -0.003 0.000 0.281 144 L C -0.521 176.399 176.870 0.084 0.000 1.024 144 L CA -0.473 54.369 54.840 0.003 0.000 0.810 144 L CB 1.994 44.018 42.059 -0.057 0.000 1.240 144 L HN 0.597 nan 8.230 nan 0.000 0.427 145 C N 2.774 122.129 119.300 0.092 0.000 2.364 145 C HA 0.630 5.088 4.460 -0.003 0.000 0.324 145 C C -0.921 174.141 174.990 0.121 0.000 1.234 145 C CA -0.148 58.938 59.018 0.112 0.000 1.417 145 C CB 0.560 28.318 27.740 0.029 0.000 2.101 145 C HN 0.930 nan 8.230 nan 0.000 0.466 146 D N 6.389 126.861 120.400 0.120 0.000 2.881 146 D HA 0.205 4.843 4.640 -0.003 0.000 0.238 146 D C -2.108 174.066 176.300 -0.209 0.000 1.368 146 D CA -0.573 53.413 54.000 -0.024 0.000 0.871 146 D CB 1.374 42.182 40.800 0.014 0.000 1.516 146 D HN 0.259 nan 8.370 nan 0.000 0.544 147 P HA -0.025 nan 4.420 nan 0.000 0.216 147 P C -1.615 175.526 177.300 -0.266 0.000 1.150 147 P CA 0.815 63.847 63.100 -0.114 0.000 0.837 147 P CB -0.284 31.485 31.700 0.115 0.000 0.786 148 P HA -0.106 nan 4.420 nan 0.000 0.218 148 P C 1.444 178.534 177.300 -0.349 0.000 1.148 148 P CA 1.517 64.286 63.100 -0.553 0.000 0.822 148 P CB -0.312 31.013 31.700 -0.626 0.000 0.784 149 R N -0.816 119.430 120.500 -0.423 0.000 2.093 149 R HA 0.086 4.424 4.340 -0.003 0.000 0.224 149 R C 2.250 178.146 176.300 -0.672 0.000 1.101 149 R CA 1.203 56.994 56.100 -0.516 0.000 0.979 149 R CB -0.845 29.107 30.300 -0.580 0.000 0.877 149 R HN 0.136 nan 8.270 nan 0.000 0.441 150 A N 1.450 123.797 122.820 -0.788 0.000 1.898 150 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 150 A C 2.345 179.822 177.584 -0.177 0.000 1.181 150 A CA 1.618 53.377 52.037 -0.464 0.000 0.620 150 A CB -0.525 18.312 19.000 -0.272 0.000 0.819 150 A HN 0.361 nan 8.150 nan 0.000 0.442 151 A N -0.576 122.165 122.820 -0.131 0.000 2.015 151 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 151 A C 2.175 179.735 177.584 -0.039 0.000 1.163 151 A CA 1.540 53.556 52.037 -0.034 0.000 0.646 151 A CB -0.412 18.617 19.000 0.049 0.000 0.806 151 A HN 0.523 nan 8.150 nan 0.000 0.448 152 R N -1.049 119.401 120.500 -0.082 0.000 2.235 152 R HA 0.067 4.405 4.340 -0.003 0.000 0.213 152 R C 1.267 177.549 176.300 -0.030 0.000 1.059 152 R CA 1.004 57.072 56.100 -0.053 0.000 0.997 152 R CB -0.218 30.041 30.300 -0.068 0.000 0.884 152 R HN 0.724 nan 8.270 nan 0.000 0.462 153 G N 0.706 109.484 108.800 -0.037 0.000 2.141 153 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.231 153 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.231 153 G C -0.718 174.213 174.900 0.051 0.000 0.984 153 G CA 0.091 45.198 45.100 0.012 0.000 0.660 153 G HN 0.403 nan 8.290 nan 0.000 0.525 154 D N 0.640 121.065 120.400 0.042 0.000 2.506 154 D HA 0.390 5.028 4.640 -0.003 0.000 0.234 154 D C 0.717 177.197 176.300 0.301 0.000 1.143 154 D CA 0.494 54.583 54.000 0.149 0.000 0.871 154 D CB 0.632 41.531 40.800 0.164 0.000 1.190 154 D HN 0.342 nan 8.370 nan 0.000 0.459 155 E N 0.057 120.390 120.200 0.222 0.000 2.259 155 E HA 0.598 4.946 4.350 -0.003 0.000 0.281 155 E C -0.027 176.623 176.600 0.083 0.000 1.027 155 E CA -0.284 56.212 56.400 0.160 0.000 0.838 155 E CB 0.826 30.570 29.700 0.073 0.000 1.066 155 E HN 0.524 nan 8.360 nan 0.000 0.401 156 G N 3.006 111.767 108.800 -0.064 0.000 2.340 156 G HA2 0.101 4.058 3.960 -0.003 0.000 0.298 156 G HA3 0.101 4.058 3.960 -0.003 0.000 0.298 156 G C -1.418 173.202 174.900 -0.467 0.000 1.498 156 G CA -0.948 43.878 45.100 -0.457 0.000 0.847 156 G HN 0.442 nan 8.290 nan 0.000 0.594 157 D N 0.325 120.467 120.400 -0.431 0.000 2.551 157 D HA 0.387 5.025 4.640 -0.003 0.000 0.223 157 D C -0.295 175.846 176.300 -0.265 0.000 1.144 157 D CA -0.253 53.603 54.000 -0.241 0.000 1.025 157 D CB -0.502 40.207 40.800 -0.151 0.000 1.085 157 D HN 0.148 nan 8.370 nan 0.000 0.506 158 F N 3.352 123.304 119.950 0.003 0.000 2.438 158 F HA 0.300 4.826 4.527 -0.002 0.000 0.360 158 F C 1.238 177.041 175.800 0.005 0.000 1.118 158 F CA -0.501 57.501 58.000 0.003 0.000 1.164 158 F CB 0.449 39.453 39.000 0.006 0.000 1.131 158 F HN -0.079 nan 8.300 nan 0.000 0.527 159 R N 0.699 121.293 120.500 0.157 0.000 2.674 159 R HA 0.465 4.803 4.340 -0.003 0.000 0.266 159 R C 0.214 176.573 176.300 0.098 0.000 1.016 159 R CA -0.724 55.434 56.100 0.096 0.000 1.062 159 R CB 0.470 30.797 30.300 0.045 0.000 1.142 159 R HN 0.604 nan 8.270 nan 0.000 0.517 160 T N -1.653 112.944 114.554 0.071 0.000 2.828 160 T HA 0.077 4.425 4.350 -0.003 0.000 0.290 160 T C 1.396 176.128 174.700 0.052 0.000 1.019 160 T CA -0.755 61.384 62.100 0.065 0.000 1.031 160 T CB 0.674 69.575 68.868 0.055 0.000 1.001 160 T HN 0.363 nan 8.240 nan 0.000 0.531 161 L N 1.301 122.558 121.223 0.058 0.000 1.971 161 L HA -0.055 4.282 4.340 -0.003 0.000 0.215 161 L C 2.021 178.916 176.870 0.042 0.000 1.072 161 L CA 2.122 56.994 54.840 0.052 0.000 0.758 161 L CB -1.506 40.602 42.059 0.083 0.000 0.889 161 L HN 0.837 nan 8.230 nan 0.000 0.433 162 D N -0.494 119.933 120.400 0.045 0.000 2.190 162 D HA -0.217 4.421 4.640 -0.003 0.000 0.200 162 D C 2.109 178.424 176.300 0.024 0.000 0.992 162 D CA 1.559 55.580 54.000 0.035 0.000 0.854 162 D CB -0.042 40.778 40.800 0.033 0.000 0.936 162 D HN 0.556 nan 8.370 nan 0.000 0.462 163 E N -0.546 119.669 120.200 0.023 0.000 2.106 163 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 163 E C 1.896 178.499 176.600 0.005 0.000 0.984 163 E CA 0.351 56.760 56.400 0.015 0.000 0.806 163 E CB 0.028 29.739 29.700 0.019 0.000 0.750 163 E HN 0.176 nan 8.360 nan 0.000 0.458 164 L N 0.215 121.440 121.223 0.002 0.000 2.046 164 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 164 L C 2.286 179.148 176.870 -0.013 0.000 1.077 164 L CA 1.155 55.985 54.840 -0.016 0.000 0.747 164 L CB -0.527 41.509 42.059 -0.039 0.000 0.896 164 L HN 0.025 nan 8.230 nan 0.000 0.432 165 V N -0.692 119.224 119.914 0.003 0.000 2.594 165 V HA -0.304 3.814 4.120 -0.003 0.000 0.253 165 V C 2.376 178.471 176.094 0.002 0.000 1.069 165 V CA 1.571 63.877 62.300 0.009 0.000 1.082 165 V CB -0.547 31.293 31.823 0.028 0.000 0.680 165 V HN 0.584 nan 8.190 nan 0.000 0.469 166 Q N -0.348 119.452 119.800 0.001 0.000 2.096 166 Q HA -0.103 4.235 4.340 -0.003 0.000 0.197 166 Q C 1.802 177.797 176.000 -0.009 0.000 0.964 166 Q CA 1.379 57.181 55.803 -0.002 0.000 0.838 166 Q CB -0.033 28.705 28.738 0.001 0.000 0.906 166 Q HN 0.691 nan 8.270 nan 0.000 0.444 167 E N 0.021 120.213 120.200 -0.012 0.000 2.489 167 E HA 0.279 4.627 4.350 -0.003 0.000 0.204 167 E C -0.249 176.335 176.600 -0.027 0.000 1.006 167 E CA -0.161 56.228 56.400 -0.018 0.000 0.936 167 E CB 0.968 30.660 29.700 -0.015 0.000 1.002 167 E HN 0.135 nan 8.360 nan 0.000 0.488 168 A N 1.880 124.681 122.820 -0.031 0.000 2.324 168 A HA 0.320 4.638 4.320 -0.003 0.000 0.330 168 A C -0.362 177.193 177.584 -0.049 0.000 1.165 168 A CA -0.692 51.319 52.037 -0.043 0.000 0.813 168 A CB 0.613 19.583 19.000 -0.049 0.000 1.197 168 A HN 0.083 nan 8.150 nan 0.000 0.484 169 D N 0.365 120.725 120.400 -0.067 0.000 2.433 169 D HA 0.267 4.905 4.640 -0.003 0.000 0.211 169 D C -0.278 175.966 176.300 -0.093 0.000 1.114 169 D CA 0.108 54.057 54.000 -0.086 0.000 0.837 169 D CB 0.340 41.067 40.800 -0.122 0.000 0.984 169 D HN 0.153 nan 8.370 nan 0.000 0.505 170 V N 0.995 120.863 119.914 -0.077 0.000 2.531 170 V HA 0.469 4.587 4.120 -0.003 0.000 0.301 170 V C -1.276 174.781 176.094 -0.061 0.000 1.034 170 V CA -0.905 61.358 62.300 -0.061 0.000 0.865 170 V CB 2.119 33.909 31.823 -0.055 0.000 0.995 170 V HN 0.069 nan 8.190 nan 0.000 0.424 171 L N 4.279 125.472 121.223 -0.050 0.000 2.376 171 L HA 0.805 5.143 4.340 -0.003 0.000 0.275 171 L C -0.290 176.513 176.870 -0.111 0.000 0.987 171 L CA 0.331 55.107 54.840 -0.106 0.000 0.828 171 L CB 2.073 44.097 42.059 -0.058 0.000 1.249 171 L HN 0.777 nan 8.230 nan 0.000 0.409 172 T N 4.497 118.906 114.554 -0.242 0.000 2.881 172 T HA 0.633 4.981 4.350 -0.003 0.000 0.290 172 T C -1.232 173.208 174.700 -0.433 0.000 1.000 172 T CA -0.212 61.782 62.100 -0.178 0.000 0.978 172 T CB 0.380 69.251 68.868 0.005 0.000 0.997 172 T HN 0.212 nan 8.240 nan 0.000 0.443 173 F N 4.288 123.990 119.950 -0.413 0.000 2.427 173 F HA 0.481 5.006 4.527 -0.003 0.000 0.346 173 F C 1.060 176.423 175.800 -0.728 0.000 1.120 173 F CA -0.661 57.104 58.000 -0.392 0.000 1.033 173 F CB 1.270 40.128 39.000 -0.236 0.000 1.126 173 F HN 0.610 nan 8.300 nan 0.000 0.462 174 H N 1.325 120.442 119.070 0.078 0.000 2.901 174 H HA 0.156 4.710 4.556 -0.003 0.000 0.227 174 H C -0.201 175.135 175.328 0.013 0.000 1.390 174 H CA -0.234 55.829 56.048 0.026 0.000 1.120 174 H CB 0.547 30.308 29.762 -0.002 0.000 2.131 174 H HN 0.549 nan 8.280 nan 0.000 0.549 175 T N -0.624 113.973 114.554 0.072 0.000 2.943 175 T HA 0.488 4.836 4.350 -0.003 0.000 0.284 175 T C -2.338 172.306 174.700 -0.093 0.000 1.015 175 T CA -1.884 60.218 62.100 0.004 0.000 1.042 175 T CB 2.730 71.619 68.868 0.034 0.000 1.055 175 T HN -0.011 nan 8.240 nan 0.000 0.500 176 P HA 0.335 nan 4.420 nan 0.000 0.279 176 P C -0.852 176.198 177.300 -0.417 0.000 1.282 176 P CA -0.845 62.058 63.100 -0.328 0.000 0.788 176 P CB 0.442 31.857 31.700 -0.474 0.000 1.139 177 L N 1.083 122.103 121.223 -0.338 0.000 2.261 177 L HA 0.324 4.662 4.340 -0.003 0.000 0.289 177 L C -1.170 175.567 176.870 -0.223 0.000 1.059 177 L CA -0.356 54.343 54.840 -0.234 0.000 0.816 177 L CB -0.852 41.138 42.059 -0.115 0.000 1.191 177 L HN 0.106 nan 8.230 nan 0.000 0.431 178 Y N 4.323 124.630 120.300 0.012 0.000 2.335 178 Y HA 0.387 4.935 4.550 -0.003 0.000 0.338 178 Y C 1.026 176.922 175.900 -0.007 0.000 0.977 178 Y CA -1.018 57.094 58.100 0.020 0.000 1.114 178 Y CB 1.599 40.095 38.460 0.061 0.000 1.182 178 Y HN 0.577 nan 8.280 nan 0.000 0.463 179 K N 1.050 121.542 120.400 0.155 0.000 2.296 179 K HA -0.001 4.317 4.320 -0.003 0.000 0.200 179 K C -0.365 176.256 176.600 0.036 0.000 1.048 179 K CA 1.196 57.512 56.287 0.048 0.000 0.966 179 K CB 0.237 32.751 32.500 0.023 0.000 0.754 179 K HN 0.816 nan 8.250 nan 0.000 0.466 180 D N -2.179 118.254 120.400 0.054 0.000 3.145 180 D HA 0.401 5.039 4.640 -0.003 0.000 0.345 180 D C 0.126 176.416 176.300 -0.017 0.000 1.391 180 D CA -0.052 53.955 54.000 0.012 0.000 0.930 180 D CB 0.068 40.861 40.800 -0.011 0.000 1.451 180 D HN 0.042 nan 8.370 nan 0.000 0.555 181 G N -1.047 107.716 108.800 -0.062 0.000 2.760 181 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.246 181 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.246 181 G C -2.129 172.667 174.900 -0.174 0.000 1.359 181 G CA -0.211 44.812 45.100 -0.128 0.000 0.861 181 G HN 0.598 nan 8.290 nan 0.000 0.541 182 P HA 0.085 nan 4.420 nan 0.000 0.226 182 P C 0.710 177.739 177.300 -0.451 0.000 1.153 182 P CA 1.345 64.155 63.100 -0.483 0.000 0.777 182 P CB -0.053 31.176 31.700 -0.785 0.000 0.794 183 Y N -1.083 119.220 120.300 0.005 0.000 2.584 183 Y HA 0.240 4.788 4.550 -0.003 0.000 0.254 183 Y C 0.876 176.864 175.900 0.146 0.000 1.177 183 Y CA -1.480 56.666 58.100 0.076 0.000 1.216 183 Y CB -0.701 37.814 38.460 0.092 0.000 1.172 183 Y HN -0.171 nan 8.280 nan 0.000 0.529 184 K N 1.925 122.430 120.400 0.175 0.000 2.434 184 K HA -0.147 4.171 4.320 -0.003 0.000 0.266 184 K C 0.941 177.634 176.600 0.155 0.000 1.096 184 K CA 1.265 57.644 56.287 0.154 0.000 1.182 184 K CB 0.359 32.897 32.500 0.063 0.000 0.813 184 K HN 0.418 nan 8.250 nan 0.000 0.490 185 T N 1.985 116.626 114.554 0.144 0.000 3.054 185 T HA 0.063 4.411 4.350 -0.003 0.000 0.255 185 T C 0.454 175.143 174.700 -0.018 0.000 1.035 185 T CA -0.556 61.585 62.100 0.068 0.000 0.941 185 T CB 0.150 69.035 68.868 0.029 0.000 1.026 185 T HN 0.420 nan 8.240 nan 0.000 0.533 186 L N 3.731 124.930 121.223 -0.041 0.000 2.534 186 L HA 0.234 4.572 4.340 -0.003 0.000 0.271 186 L C 0.338 177.134 176.870 -0.124 0.000 1.178 186 L CA 0.449 55.191 54.840 -0.163 0.000 0.907 186 L CB -1.252 40.682 42.059 -0.208 0.000 1.164 186 L HN 0.590 nan 8.230 nan 0.000 0.482 187 H N 2.653 121.673 119.070 -0.083 0.000 2.741 187 H HA -0.249 4.305 4.556 -0.003 0.000 0.305 187 H C 1.223 176.492 175.328 -0.098 0.000 1.169 187 H CA 0.379 56.367 56.048 -0.100 0.000 1.144 187 H CB -0.891 28.833 29.762 -0.063 0.000 1.397 187 H HN 0.638 nan 8.280 nan 0.000 0.409 188 L N 0.450 121.663 121.223 -0.017 0.000 2.081 188 L HA -0.026 4.312 4.340 -0.003 0.000 0.212 188 L C 1.600 178.451 176.870 -0.032 0.000 1.080 188 L CA 2.262 57.099 54.840 -0.005 0.000 0.754 188 L CB -0.192 41.878 42.059 0.019 0.000 0.893 188 L HN 0.435 nan 8.230 nan 0.000 0.433 189 A N 0.534 123.235 122.820 -0.198 0.000 2.621 189 A HA 0.410 4.728 4.320 -0.003 0.000 0.329 189 A C -0.382 177.138 177.584 -0.107 0.000 1.458 189 A CA -0.495 51.448 52.037 -0.157 0.000 1.052 189 A CB -0.741 18.044 19.000 -0.357 0.000 1.142 189 A HN 0.515 nan 8.150 nan 0.000 0.523 190 D N 1.301 121.674 120.400 -0.045 0.000 2.567 190 D HA 0.146 4.784 4.640 -0.003 0.000 0.275 190 D C 1.065 177.333 176.300 -0.054 0.000 1.195 190 D CA -0.049 53.916 54.000 -0.058 0.000 1.087 190 D CB 0.044 40.833 40.800 -0.018 0.000 1.165 190 D HN 0.361 nan 8.370 nan 0.000 0.609 191 E N -0.025 120.140 120.200 -0.058 0.000 2.049 191 E HA -0.259 4.088 4.350 -0.003 0.000 0.198 191 E C 1.609 178.197 176.600 -0.020 0.000 1.007 191 E CA 2.946 59.321 56.400 -0.042 0.000 0.809 191 E CB -0.946 28.729 29.700 -0.042 0.000 0.749 191 E HN 0.485 nan 8.360 nan 0.000 0.450 192 T N 1.047 115.595 114.554 -0.010 0.000 2.708 192 T HA -0.135 4.213 4.350 -0.003 0.000 0.266 192 T C 1.940 176.645 174.700 0.008 0.000 1.037 192 T CA 1.299 63.400 62.100 0.001 0.000 1.146 192 T CB -0.519 68.353 68.868 0.006 0.000 0.865 192 T HN 0.252 nan 8.240 nan 0.000 0.435 193 L N 0.619 121.850 121.223 0.014 0.000 2.017 193 L HA -0.005 4.333 4.340 -0.003 0.000 0.208 193 L C 2.353 179.239 176.870 0.026 0.000 1.073 193 L CA 1.428 56.286 54.840 0.031 0.000 0.745 193 L CB -0.392 41.699 42.059 0.054 0.000 0.894 193 L HN 0.206 nan 8.230 nan 0.000 0.432 194 I N -0.331 120.245 120.570 0.010 0.000 2.194 194 I HA -0.354 3.814 4.170 -0.003 0.000 0.246 194 I C 2.735 178.855 176.117 0.005 0.000 1.093 194 I CA 1.557 62.860 61.300 0.005 0.000 1.355 194 I CB -0.452 37.538 38.000 -0.016 0.000 1.046 194 I HN 0.309 nan 8.210 nan 0.000 0.413 195 R N 1.123 121.624 120.500 0.001 0.000 2.193 195 R HA -0.105 4.233 4.340 -0.003 0.000 0.229 195 R C 2.055 178.357 176.300 0.003 0.000 1.110 195 R CA 1.101 57.201 56.100 0.000 0.000 0.988 195 R CB 0.010 30.308 30.300 -0.002 0.000 0.871 195 R HN 0.349 nan 8.270 nan 0.000 0.458 196 R N -0.089 120.416 120.500 0.008 0.000 2.300 196 R HA 0.164 4.502 4.340 -0.003 0.000 0.199 196 R C 0.142 176.446 176.300 0.007 0.000 0.920 196 R CA -0.173 55.932 56.100 0.008 0.000 1.046 196 R CB 0.184 30.491 30.300 0.012 0.000 0.984 196 R HN 0.111 nan 8.270 nan 0.000 0.493 197 L N 2.539 123.768 121.223 0.009 0.000 2.513 197 L HA 0.002 4.340 4.340 -0.003 0.000 0.272 197 L C 0.328 177.194 176.870 -0.006 0.000 1.187 197 L CA 0.235 55.078 54.840 0.005 0.000 0.895 197 L CB 0.134 42.200 42.059 0.010 0.000 1.147 197 L HN -0.028 nan 8.230 nan 0.000 0.483 198 K N 4.200 124.592 120.400 -0.014 0.000 2.561 198 K HA -0.003 4.315 4.320 -0.003 0.000 0.280 198 K C -2.156 174.429 176.600 -0.024 0.000 0.975 198 K CA -1.186 55.088 56.287 -0.021 0.000 1.024 198 K CB -0.148 32.333 32.500 -0.031 0.000 0.883 198 K HN 0.299 nan 8.250 nan 0.000 0.496 199 P HA -0.083 nan 4.420 nan 0.000 0.262 199 P C 0.422 177.701 177.300 -0.035 0.000 1.182 199 P CA 0.985 64.073 63.100 -0.020 0.000 0.761 199 P CB 0.507 32.198 31.700 -0.015 0.000 0.795 200 G N 1.901 110.682 108.800 -0.032 0.000 2.141 200 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.242 200 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.242 200 G C 0.430 175.281 174.900 -0.081 0.000 0.982 200 G CA -0.111 44.959 45.100 -0.051 0.000 0.662 200 G HN 0.831 nan 8.290 nan 0.000 0.527 201 A N -0.416 122.371 122.820 -0.056 0.000 2.445 201 A HA 0.672 4.990 4.320 -0.003 0.000 0.242 201 A C 0.419 177.979 177.584 -0.040 0.000 1.075 201 A CA 0.334 52.337 52.037 -0.058 0.000 0.777 201 A CB 0.347 19.329 19.000 -0.031 0.000 1.013 201 A HN 0.860 nan 8.150 nan 0.000 0.493 202 I N 1.760 122.304 120.570 -0.042 0.000 2.362 202 I HA 0.294 4.462 4.170 -0.003 0.000 0.289 202 I C -0.653 175.471 176.117 0.011 0.000 0.994 202 I CA -0.443 60.854 61.300 -0.005 0.000 1.158 202 I CB 1.594 39.598 38.000 0.007 0.000 1.315 202 I HN 0.573 nan 8.210 nan 0.000 0.451 203 L N 8.810 130.049 121.223 0.026 0.000 2.287 203 L HA 0.636 4.974 4.340 -0.003 0.000 0.287 203 L C -0.896 176.000 176.870 0.043 0.000 1.022 203 L CA 0.031 54.901 54.840 0.050 0.000 0.814 203 L CB 0.841 42.929 42.059 0.048 0.000 1.217 203 L HN 0.406 nan 8.230 nan 0.000 0.420 204 I N 4.574 125.183 120.570 0.066 0.000 2.465 204 I HA 0.432 4.600 4.170 -0.003 0.000 0.291 204 I C -0.666 175.474 176.117 0.039 0.000 1.014 204 I CA -0.647 60.681 61.300 0.047 0.000 1.093 204 I CB 1.894 39.932 38.000 0.063 0.000 1.267 204 I HN 0.574 nan 8.210 nan 0.000 0.431 205 N N 4.840 123.510 118.700 -0.050 0.000 2.617 205 N HA 0.528 5.266 4.740 -0.003 0.000 0.263 205 N C -0.624 174.775 175.510 -0.185 0.000 1.074 205 N CA -0.328 52.645 53.050 -0.129 0.000 0.841 205 N CB 1.745 40.100 38.487 -0.220 0.000 1.221 205 N HN 0.714 nan 8.380 nan 0.000 0.529 206 A N 2.217 124.930 122.820 -0.178 0.000 2.701 206 A HA 0.268 4.586 4.320 -0.003 0.000 0.297 206 A C 1.226 178.703 177.584 -0.178 0.000 1.197 206 A CA -0.273 51.642 52.037 -0.204 0.000 0.963 206 A CB -0.881 18.015 19.000 -0.174 0.000 1.175 206 A HN 0.785 nan 8.150 nan 0.000 0.531 207 C N -1.321 117.866 119.300 -0.189 0.000 3.587 207 C HA 0.646 5.104 4.460 -0.003 0.000 0.192 207 C C 0.402 175.295 174.990 -0.163 0.000 2.277 207 C CA -0.342 58.601 59.018 -0.124 0.000 1.183 207 C CB -0.141 27.550 27.740 -0.082 0.000 1.517 207 C HN 0.336 nan 8.230 nan 0.000 0.705 208 R N 1.221 121.623 120.500 -0.163 0.000 2.561 208 R HA 0.407 4.745 4.340 -0.003 0.000 0.297 208 R C 1.070 177.266 176.300 -0.172 0.000 0.969 208 R CA 0.140 56.146 56.100 -0.158 0.000 0.879 208 R CB 1.039 31.274 30.300 -0.107 0.000 1.178 208 R HN 0.742 nan 8.270 nan 0.000 0.445 209 G N 3.446 112.150 108.800 -0.160 0.000 2.649 209 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.220 209 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.220 209 G C -1.133 173.706 174.900 -0.102 0.000 1.189 209 G CA 0.907 45.931 45.100 -0.127 0.000 0.777 209 G HN 0.411 nan 8.290 nan 0.000 0.602 210 P HA 0.149 nan 4.420 nan 0.000 0.242 210 P C 1.567 178.821 177.300 -0.076 0.000 1.197 210 P CA -0.034 63.039 63.100 -0.045 0.000 0.765 210 P CB 0.289 31.936 31.700 -0.090 0.000 0.936 211 V N -1.216 118.615 119.914 -0.138 0.000 2.515 211 V HA -0.086 4.032 4.120 -0.003 0.000 0.250 211 V C 1.179 177.105 176.094 -0.280 0.000 1.058 211 V CA 1.243 63.422 62.300 -0.201 0.000 1.064 211 V CB -0.274 31.405 31.823 -0.240 0.000 0.675 211 V HN -0.064 nan 8.190 nan 0.000 0.461 212 V N 0.959 120.717 119.914 -0.261 0.000 2.398 212 V HA 0.304 4.422 4.120 -0.003 0.000 0.286 212 V C -0.259 175.775 176.094 -0.100 0.000 1.026 212 V CA -0.819 61.320 62.300 -0.268 0.000 0.868 212 V CB 1.553 33.175 31.823 -0.335 0.000 0.982 212 V HN 0.274 nan 8.190 nan 0.000 0.443 213 D N 4.149 124.471 120.400 -0.130 0.000 2.346 213 D HA 0.027 4.665 4.640 -0.003 0.000 0.267 213 D C 1.085 177.268 176.300 -0.195 0.000 1.320 213 D CA 0.338 54.152 54.000 -0.310 0.000 0.951 213 D CB 0.527 41.021 40.800 -0.510 0.000 1.079 213 D HN 0.457 nan 8.370 nan 0.000 0.509 214 N N 2.797 121.426 118.700 -0.119 0.000 2.166 214 N HA -0.131 4.607 4.740 -0.003 0.000 0.186 214 N C 1.567 177.044 175.510 -0.055 0.000 1.019 214 N CA 1.344 54.358 53.050 -0.060 0.000 0.856 214 N CB -0.126 38.370 38.487 0.015 0.000 0.993 214 N HN 0.517 nan 8.380 nan 0.000 0.426 215 A N 0.789 123.558 122.820 -0.084 0.000 1.858 215 A HA 0.025 4.343 4.320 -0.003 0.000 0.216 215 A C 2.331 179.869 177.584 -0.077 0.000 1.190 215 A CA 1.980 53.975 52.037 -0.069 0.000 0.617 215 A CB -1.168 17.783 19.000 -0.082 0.000 0.827 215 A HN 0.292 nan 8.150 nan 0.000 0.443 216 A N -0.445 122.303 122.820 -0.119 0.000 1.892 216 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 216 A C 2.189 179.733 177.584 -0.068 0.000 1.188 216 A CA 1.972 53.951 52.037 -0.097 0.000 0.631 216 A CB -0.774 18.150 19.000 -0.127 0.000 0.822 216 A HN 0.782 nan 8.150 nan 0.000 0.447 217 L N -0.807 120.371 121.223 -0.074 0.000 1.989 217 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 217 L C 2.299 179.154 176.870 -0.026 0.000 1.071 217 L CA 2.283 57.091 54.840 -0.053 0.000 0.749 217 L CB -0.642 41.377 42.059 -0.068 0.000 0.890 217 L HN 0.369 nan 8.230 nan 0.000 0.431 218 L N 0.181 121.395 121.223 -0.015 0.000 2.013 218 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 218 L C 2.554 179.423 176.870 -0.002 0.000 1.073 218 L CA 2.265 57.108 54.840 0.005 0.000 0.753 218 L CB -1.285 40.783 42.059 0.015 0.000 0.890 218 L HN 0.345 nan 8.230 nan 0.000 0.432 219 A N -0.664 122.147 122.820 -0.014 0.000 1.917 219 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 219 A C 2.325 179.903 177.584 -0.010 0.000 1.182 219 A CA 1.923 53.952 52.037 -0.014 0.000 0.633 219 A CB -0.537 18.449 19.000 -0.024 0.000 0.819 219 A HN 0.471 nan 8.150 nan 0.000 0.448 220 R N -0.441 120.051 120.500 -0.013 0.000 2.062 220 R HA 0.052 4.390 4.340 -0.003 0.000 0.229 220 R C 2.169 178.468 176.300 -0.002 0.000 1.128 220 R CA 1.142 57.236 56.100 -0.009 0.000 0.960 220 R CB -1.233 29.059 30.300 -0.013 0.000 0.855 220 R HN 0.615 nan 8.270 nan 0.000 0.432 221 L N 1.127 122.350 121.223 0.001 0.000 1.989 221 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 221 L C 2.012 178.889 176.870 0.011 0.000 1.071 221 L CA 1.432 56.277 54.840 0.010 0.000 0.749 221 L CB -0.676 41.393 42.059 0.016 0.000 0.890 221 L HN 0.156 nan 8.230 nan 0.000 0.431 222 N N 0.397 119.103 118.700 0.010 0.000 2.149 222 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 222 N C 1.735 177.249 175.510 0.007 0.000 1.019 222 N CA 1.589 54.645 53.050 0.010 0.000 0.857 222 N CB -0.383 38.109 38.487 0.008 0.000 0.997 222 N HN 0.341 nan 8.380 nan 0.000 0.426 223 A N -0.218 122.604 122.820 0.004 0.000 2.216 223 A HA 0.245 4.563 4.320 -0.003 0.000 0.214 223 A C 1.457 179.044 177.584 0.005 0.000 1.160 223 A CA 1.237 53.275 52.037 0.003 0.000 0.725 223 A CB -0.570 18.430 19.000 -0.000 0.000 0.784 223 A HN 0.405 nan 8.150 nan 0.000 0.472 224 G N -1.423 107.381 108.800 0.007 0.000 2.130 224 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 224 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 224 G C 0.006 174.911 174.900 0.008 0.000 0.999 224 G CA 0.234 45.339 45.100 0.009 0.000 0.686 224 G HN 0.741 nan 8.290 nan 0.000 0.515 225 Q N 1.016 120.819 119.800 0.006 0.000 2.297 225 Q HA 0.338 4.676 4.340 -0.003 0.000 0.267 225 Q C -1.737 174.267 176.000 0.007 0.000 1.006 225 Q CA -1.495 54.311 55.803 0.005 0.000 0.896 225 Q CB 0.728 29.467 28.738 0.002 0.000 1.186 225 Q HN 0.245 nan 8.270 nan 0.000 0.392 226 P HA -0.004 nan 4.420 nan 0.000 0.258 226 P C -1.209 176.094 177.300 0.006 0.000 1.563 226 P CA 0.253 63.358 63.100 0.008 0.000 1.241 226 P CB -0.102 31.601 31.700 0.005 0.000 1.811 227 L N 1.910 123.139 121.223 0.010 0.000 2.388 227 L HA 0.554 4.892 4.340 -0.003 0.000 0.264 227 L C -0.531 176.351 176.870 0.020 0.000 0.998 227 L CA -0.438 54.407 54.840 0.009 0.000 0.817 227 L CB 2.556 44.619 42.059 0.006 0.000 1.338 227 L HN -0.050 nan 8.230 nan 0.000 0.414 228 S N 1.843 117.556 115.700 0.022 0.000 2.501 228 S HA 0.867 5.335 4.470 -0.003 0.000 0.301 228 S C -1.187 173.430 174.600 0.030 0.000 1.096 228 S CA -0.522 57.700 58.200 0.037 0.000 1.063 228 S CB 1.794 65.028 63.200 0.057 0.000 1.042 228 S HN 0.409 nan 8.310 nan 0.000 0.494 229 V N 3.203 123.136 119.914 0.031 0.000 2.577 229 V HA 0.493 4.611 4.120 -0.003 0.000 0.303 229 V C -0.859 175.245 176.094 0.018 0.000 1.042 229 V CA -0.683 61.625 62.300 0.012 0.000 0.872 229 V CB 1.941 33.760 31.823 -0.007 0.000 0.998 229 V HN 0.651 nan 8.190 nan 0.000 0.423 230 V N 6.427 126.348 119.914 0.010 0.000 2.378 230 V HA 0.553 4.671 4.120 -0.003 0.000 0.288 230 V C -0.432 175.645 176.094 -0.027 0.000 1.016 230 V CA -0.362 61.956 62.300 0.031 0.000 0.840 230 V CB 1.530 33.397 31.823 0.072 0.000 0.994 230 V HN 0.643 nan 8.190 nan 0.000 0.431 231 L N 3.784 124.952 121.223 -0.091 0.000 2.381 231 L HA 0.556 4.894 4.340 -0.003 0.000 0.274 231 L C 0.184 176.927 176.870 -0.211 0.000 0.988 231 L CA -0.329 54.297 54.840 -0.356 0.000 0.824 231 L CB 2.311 43.815 42.059 -0.924 0.000 1.263 231 L HN 0.577 nan 8.230 nan 0.000 0.410 232 D N 1.243 121.519 120.400 -0.207 0.000 2.479 232 D HA 0.111 4.749 4.640 -0.003 0.000 0.216 232 D C -0.160 176.057 176.300 -0.137 0.000 1.110 232 D CA 0.239 54.217 54.000 -0.036 0.000 0.841 232 D CB 1.051 41.721 40.800 -0.217 0.000 1.040 232 D HN 0.215 nan 8.370 nan 0.000 0.505 233 V N -2.078 117.562 119.914 -0.458 0.000 2.864 233 V HA 0.857 4.975 4.120 -0.003 0.000 0.314 233 V C -1.509 174.243 176.094 -0.570 0.000 1.073 233 V CA -0.818 61.244 62.300 -0.396 0.000 0.956 233 V CB 1.519 33.057 31.823 -0.475 0.000 1.023 233 V HN 0.016 nan 8.190 nan 0.000 0.435 234 W N 0.094 121.340 121.300 -0.091 0.000 3.022 234 W HA 0.599 5.257 4.660 -0.003 0.000 0.335 234 W C -0.185 176.286 176.519 -0.080 0.000 1.133 234 W CA -0.548 56.755 57.345 -0.070 0.000 1.219 234 W CB 1.318 30.741 29.460 -0.062 0.000 1.409 234 W HN 0.653 nan 8.180 nan 0.000 0.507 235 E N 1.082 121.371 120.200 0.148 0.000 2.415 235 E HA 0.312 4.660 4.350 -0.003 0.000 0.263 235 E C 1.025 177.668 176.600 0.071 0.000 0.995 235 E CA 1.236 57.689 56.400 0.088 0.000 0.915 235 E CB 0.528 30.277 29.700 0.083 0.000 0.951 235 E HN 0.857 nan 8.360 nan 0.000 0.449 236 G N 3.238 112.054 108.800 0.027 0.000 2.153 236 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.252 236 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.252 236 G C 0.023 174.875 174.900 -0.081 0.000 0.994 236 G CA 0.174 45.264 45.100 -0.017 0.000 0.698 236 G HN 0.633 nan 8.290 nan 0.000 0.521 237 E N 0.451 120.597 120.200 -0.090 0.000 2.653 237 E HA 0.078 4.426 4.350 -0.003 0.000 0.264 237 E C -0.704 175.766 176.600 -0.216 0.000 0.949 237 E CA -0.135 56.110 56.400 -0.258 0.000 0.953 237 E CB 0.849 30.485 29.700 -0.108 0.000 0.925 237 E HN 0.317 nan 8.360 nan 0.000 0.475 238 P HA -0.026 nan 4.420 nan 0.000 0.245 238 P C -0.470 176.461 177.300 -0.615 0.000 1.206 238 P CA 0.525 63.165 63.100 -0.767 0.000 0.781 238 P CB 0.368 31.849 31.700 -0.364 0.000 0.994 239 D N 1.973 122.178 120.400 -0.326 0.000 2.671 239 D HA 0.106 4.744 4.640 -0.003 0.000 0.228 239 D C 0.739 176.904 176.300 -0.225 0.000 1.102 239 D CA -0.035 53.828 54.000 -0.228 0.000 1.044 239 D CB 0.006 40.730 40.800 -0.127 0.000 1.113 239 D HN 0.204 nan 8.370 nan 0.000 0.480 240 L N -1.011 120.003 121.223 -0.348 0.000 2.467 240 L HA 0.203 4.540 4.340 -0.003 0.000 0.270 240 L C 0.525 177.304 176.870 -0.152 0.000 1.205 240 L CA -0.538 54.134 54.840 -0.280 0.000 0.828 240 L CB 0.233 41.876 42.059 -0.694 0.000 1.101 240 L HN -0.145 nan 8.230 nan 0.000 0.479 241 N N 1.233 119.929 118.700 -0.007 0.000 2.427 241 N HA 0.017 4.755 4.740 -0.003 0.000 0.269 241 N C 0.735 176.248 175.510 0.006 0.000 1.235 241 N CA 0.135 53.201 53.050 0.027 0.000 0.934 241 N CB 1.092 39.637 38.487 0.096 0.000 1.121 241 N HN 0.640 nan 8.380 nan 0.000 0.480 242 V N 4.010 123.906 119.914 -0.029 0.000 2.488 242 V HA -0.119 3.999 4.120 -0.003 0.000 0.246 242 V C 2.245 178.347 176.094 0.013 0.000 1.046 242 V CA 1.857 64.132 62.300 -0.041 0.000 1.053 242 V CB -0.875 30.923 31.823 -0.042 0.000 0.679 242 V HN 0.759 nan 8.190 nan 0.000 0.458 243 A N 0.134 122.971 122.820 0.028 0.000 1.969 243 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 243 A C 2.122 179.750 177.584 0.074 0.000 1.169 243 A CA 1.743 53.805 52.037 0.042 0.000 0.635 243 A CB -0.464 18.554 19.000 0.030 0.000 0.810 243 A HN 0.459 nan 8.150 nan 0.000 0.445 244 L N -0.691 120.596 121.223 0.107 0.000 2.141 244 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 244 L C 2.116 179.138 176.870 0.253 0.000 1.094 244 L CA 1.776 56.715 54.840 0.165 0.000 0.763 244 L CB -0.568 41.614 42.059 0.205 0.000 0.908 244 L HN 0.341 nan 8.230 nan 0.000 0.437 245 L N -0.161 121.215 121.223 0.254 0.000 1.994 245 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 245 L C 2.424 179.398 176.870 0.173 0.000 1.071 245 L CA 2.140 57.138 54.840 0.264 0.000 0.745 245 L CB -1.095 40.982 42.059 0.031 0.000 0.892 245 L HN 0.273 nan 8.230 nan 0.000 0.431 246 E N -0.374 119.889 120.200 0.103 0.000 2.267 246 E HA -0.104 4.243 4.350 -0.003 0.000 0.197 246 E C 2.146 178.795 176.600 0.082 0.000 0.998 246 E CA 0.858 57.305 56.400 0.078 0.000 0.830 246 E CB -0.836 28.895 29.700 0.051 0.000 0.751 246 E HN 0.795 nan 8.360 nan 0.000 0.491 247 A N 0.828 123.705 122.820 0.095 0.000 2.014 247 A HA 0.212 4.530 4.320 -0.003 0.000 0.210 247 A C 1.678 179.311 177.584 0.082 0.000 1.188 247 A CA 0.489 52.572 52.037 0.077 0.000 0.731 247 A CB -0.283 18.755 19.000 0.064 0.000 0.858 247 A HN 0.383 nan 8.150 nan 0.000 0.464 248 V N -1.084 118.897 119.914 0.111 0.000 3.139 248 V HA 0.146 4.264 4.120 -0.003 0.000 0.307 248 V C 0.459 176.609 176.094 0.093 0.000 1.095 248 V CA 0.766 63.124 62.300 0.096 0.000 1.160 248 V CB 0.333 32.225 31.823 0.115 0.000 1.003 248 V HN 0.397 nan 8.190 nan 0.000 0.489 249 D N 1.087 121.531 120.400 0.075 0.000 2.162 249 D HA 0.223 4.861 4.640 -0.003 0.000 0.203 249 D C 0.241 176.589 176.300 0.079 0.000 0.967 249 D CA 1.176 55.219 54.000 0.071 0.000 0.840 249 D CB 0.134 40.972 40.800 0.064 0.000 0.972 249 D HN 0.447 nan 8.370 nan 0.000 0.482 250 I N 0.165 120.789 120.570 0.091 0.000 2.607 250 I HA 0.459 4.627 4.170 -0.003 0.000 0.290 250 I C -0.270 175.956 176.117 0.180 0.000 1.129 250 I CA -0.495 60.871 61.300 0.111 0.000 1.042 250 I CB 1.887 39.925 38.000 0.064 0.000 1.242 250 I HN -0.141 nan 8.210 nan 0.000 0.421 251 G N 3.961 112.927 108.800 0.276 0.000 2.707 251 G HA2 0.703 4.661 3.960 -0.003 0.000 0.299 251 G HA3 0.703 4.661 3.960 -0.003 0.000 0.299 251 G C -0.715 174.479 174.900 0.491 0.000 1.442 251 G CA -0.351 45.051 45.100 0.503 0.000 1.009 251 G HN 0.610 nan 8.290 nan 0.000 0.515 252 T N -1.596 113.291 114.554 0.555 0.000 2.887 252 T HA 0.661 5.009 4.350 -0.003 0.000 0.292 252 T C 0.455 175.407 174.700 0.420 0.000 1.087 252 T CA -0.523 61.819 62.100 0.404 0.000 1.009 252 T CB 1.751 70.872 68.868 0.422 0.000 1.203 252 T HN 0.954 nan 8.240 nan 0.000 0.518 253 S N 0.280 116.054 115.700 0.123 0.000 3.700 253 S HA 0.218 4.685 4.470 -0.003 0.000 0.192 253 S C 0.307 174.807 174.600 -0.166 0.000 1.430 253 S CA -0.465 57.611 58.200 -0.206 0.000 0.999 253 S CB -1.449 61.206 63.200 -0.908 0.000 1.411 253 S HN 1.140 nan 8.310 nan 0.000 0.491 254 H N 0.776 119.877 119.070 0.052 0.000 2.604 254 H HA -0.170 4.384 4.556 -0.003 0.000 0.321 254 H C 0.051 175.104 175.328 -0.457 0.000 1.132 254 H CA 0.640 56.633 56.048 -0.092 0.000 1.129 254 H CB -1.095 28.717 29.762 0.084 0.000 1.526 254 H HN 0.811 nan 8.280 nan 0.000 0.415 255 I N -2.381 117.989 120.570 -0.333 0.000 4.009 255 I HA 0.407 4.575 4.170 -0.003 0.000 0.331 255 I C 1.874 177.682 176.117 -0.514 0.000 1.462 255 I CA 0.450 61.326 61.300 -0.707 0.000 1.117 255 I CB 0.074 37.669 38.000 -0.674 0.000 1.091 255 I HN 0.270 nan 8.210 nan 0.000 0.410 256 A N 1.650 124.196 122.820 -0.457 0.000 1.986 256 A HA 0.012 4.330 4.320 -0.003 0.000 0.220 256 A C 2.244 179.670 177.584 -0.264 0.000 1.171 256 A CA 1.860 53.575 52.037 -0.537 0.000 0.640 256 A CB -1.263 17.252 19.000 -0.809 0.000 0.811 256 A HN 0.553 nan 8.150 nan 0.000 0.451 257 G N -3.031 105.630 108.800 -0.232 0.000 2.939 257 G HA2 0.160 4.118 3.960 -0.003 0.000 0.210 257 G HA3 0.160 4.118 3.960 -0.003 0.000 0.210 257 G C 0.349 175.292 174.900 0.071 0.000 1.160 257 G CA -0.108 44.948 45.100 -0.073 0.000 0.770 257 G HN 0.393 nan 8.290 nan 0.000 0.543 258 Y N 3.254 123.429 120.300 -0.210 0.000 3.028 258 Y HA 0.196 4.744 4.550 -0.004 0.000 0.381 258 Y C 1.354 177.217 175.900 -0.062 0.000 1.139 258 Y CA -0.894 57.086 58.100 -0.199 0.000 2.013 258 Y CB -1.441 36.726 38.460 -0.489 0.000 2.146 258 Y HN 0.062 nan 8.280 nan 0.000 0.412 259 T N -3.702 110.902 114.554 0.084 0.000 2.934 259 T HA 0.378 4.726 4.350 -0.003 0.000 0.283 259 T C 1.432 176.164 174.700 0.052 0.000 1.005 259 T CA -0.837 61.298 62.100 0.058 0.000 1.041 259 T CB 1.409 70.276 68.868 -0.001 0.000 1.042 259 T HN 0.323 nan 8.240 nan 0.000 0.505 260 L N 0.276 121.533 121.223 0.056 0.000 2.079 260 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 260 L C 2.765 179.664 176.870 0.047 0.000 1.081 260 L CA 1.605 56.479 54.840 0.057 0.000 0.752 260 L CB -0.602 41.496 42.059 0.064 0.000 0.896 260 L HN 0.761 nan 8.230 nan 0.000 0.433 261 E N 0.099 120.314 120.200 0.025 0.000 2.028 261 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 261 E C 2.187 178.794 176.600 0.010 0.000 0.988 261 E CA 1.249 57.653 56.400 0.006 0.000 0.799 261 E CB -0.600 29.096 29.700 -0.007 0.000 0.755 261 E HN 0.444 nan 8.360 nan 0.000 0.447 262 G N 1.166 109.973 108.800 0.011 0.000 2.529 262 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.219 262 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.219 262 G C 1.418 176.337 174.900 0.032 0.000 1.177 262 G CA 1.360 46.472 45.100 0.019 0.000 0.773 262 G HN 0.180 nan 8.290 nan 0.000 0.573 263 K N 0.444 120.863 120.400 0.031 0.000 2.147 263 K HA 0.129 4.447 4.320 -0.003 0.000 0.205 263 K C 2.737 179.379 176.600 0.070 0.000 1.049 263 K CA 0.960 57.264 56.287 0.027 0.000 0.936 263 K CB -0.130 32.361 32.500 -0.016 0.000 0.722 263 K HN 0.302 nan 8.250 nan 0.000 0.446 264 A N 0.619 123.491 122.820 0.087 0.000 2.123 264 A HA 0.002 4.320 4.320 -0.003 0.000 0.214 264 A C 1.877 179.489 177.584 0.046 0.000 1.152 264 A CA 0.513 52.616 52.037 0.110 0.000 0.728 264 A CB -0.103 18.919 19.000 0.036 0.000 0.814 264 A HN 0.119 nan 8.150 nan 0.000 0.464 265 R N -0.484 120.036 120.500 0.034 0.000 2.153 265 R HA -0.032 4.306 4.340 -0.003 0.000 0.218 265 R C 2.233 178.563 176.300 0.050 0.000 1.072 265 R CA 0.879 56.995 56.100 0.026 0.000 0.990 265 R CB -0.375 29.935 30.300 0.017 0.000 0.889 265 R HN 0.497 nan 8.270 nan 0.000 0.452 266 G N -0.236 108.601 108.800 0.062 0.000 2.476 266 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.218 266 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.218 266 G C 1.258 176.223 174.900 0.108 0.000 1.164 266 G CA 1.513 46.660 45.100 0.078 0.000 0.768 266 G HN 0.314 nan 8.290 nan 0.000 0.560 267 T N 0.408 115.033 114.554 0.118 0.000 2.857 267 T HA -0.051 4.297 4.350 -0.003 0.000 0.266 267 T C 2.570 177.339 174.700 0.114 0.000 1.048 267 T CA 1.586 63.779 62.100 0.154 0.000 1.139 267 T CB -0.411 68.548 68.868 0.151 0.000 0.874 267 T HN 0.256 nan 8.240 nan 0.000 0.455 268 T N 2.272 116.863 114.554 0.061 0.000 2.674 268 T HA -0.119 4.229 4.350 -0.003 0.000 0.265 268 T C 2.185 176.954 174.700 0.115 0.000 1.039 268 T CA 1.259 63.390 62.100 0.053 0.000 1.150 268 T CB -0.302 68.569 68.868 0.006 0.000 0.864 268 T HN 0.431 nan 8.240 nan 0.000 0.427 269 Q N 0.003 119.858 119.800 0.093 0.000 2.124 269 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 269 Q C 2.479 178.553 176.000 0.122 0.000 0.977 269 Q CA 0.948 56.805 55.803 0.089 0.000 0.850 269 Q CB -0.206 28.570 28.738 0.063 0.000 0.901 269 Q HN 0.302 nan 8.270 nan 0.000 0.429 270 V N 0.282 120.295 119.914 0.166 0.000 2.427 270 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 270 V C 1.776 178.063 176.094 0.320 0.000 1.051 270 V CA 1.491 63.944 62.300 0.254 0.000 1.048 270 V CB -0.462 31.543 31.823 0.304 0.000 0.666 270 V HN 0.342 nan 8.190 nan 0.000 0.456 271 F N 1.377 121.347 119.950 0.033 0.000 2.113 271 F HA -0.152 4.373 4.527 -0.004 0.000 0.297 271 F C 2.355 178.136 175.800 -0.032 0.000 1.103 271 F CA 2.052 59.929 58.000 -0.205 0.000 1.248 271 F CB -0.278 38.434 39.000 -0.480 0.000 0.999 271 F HN 0.213 nan 8.300 nan 0.000 0.475 272 E N 0.447 120.649 120.200 0.004 0.000 2.038 272 E HA -0.260 4.088 4.350 -0.003 0.000 0.195 272 E C 2.381 178.939 176.600 -0.070 0.000 1.000 272 E CA 1.271 57.628 56.400 -0.073 0.000 0.803 272 E CB -0.636 29.085 29.700 0.035 0.000 0.750 272 E HN 0.491 nan 8.360 nan 0.000 0.448 273 A N 0.675 123.523 122.820 0.046 0.000 1.978 273 A HA -0.229 4.089 4.320 -0.003 0.000 0.220 273 A C 2.028 179.658 177.584 0.078 0.000 1.170 273 A CA 1.535 53.646 52.037 0.124 0.000 0.636 273 A CB -0.649 18.491 19.000 0.234 0.000 0.810 273 A HN 0.388 nan 8.150 nan 0.000 0.448 274 Y N 0.904 121.058 120.300 -0.244 0.000 2.243 274 Y HA -0.064 4.484 4.550 -0.003 0.000 0.293 274 Y C 2.715 178.430 175.900 -0.308 0.000 1.124 274 Y CA 1.070 58.832 58.100 -0.564 0.000 1.159 274 Y CB -0.442 37.664 38.460 -0.590 0.000 1.008 274 Y HN 0.310 nan 8.280 nan 0.000 0.527 275 S N 0.551 115.997 115.700 -0.423 0.000 2.372 275 S HA -0.320 4.148 4.470 -0.003 0.000 0.227 275 S C 2.270 176.691 174.600 -0.297 0.000 1.044 275 S CA 1.555 59.481 58.200 -0.456 0.000 1.050 275 S CB -0.956 61.945 63.200 -0.499 0.000 0.901 275 S HN 0.615 nan 8.310 nan 0.000 0.447 276 A N 0.432 123.142 122.820 -0.184 0.000 1.969 276 A HA -0.012 4.306 4.320 -0.003 0.000 0.218 276 A C 1.892 179.428 177.584 -0.080 0.000 1.169 276 A CA 1.197 53.176 52.037 -0.097 0.000 0.635 276 A CB -0.754 18.231 19.000 -0.025 0.000 0.810 276 A HN 0.513 nan 8.150 nan 0.000 0.445 277 F N 1.074 120.877 119.950 -0.244 0.000 2.186 277 F HA -0.048 4.477 4.527 -0.004 0.000 0.299 277 F C 1.535 177.177 175.800 -0.263 0.000 1.090 277 F CA 1.637 59.522 58.000 -0.192 0.000 1.307 277 F CB -0.004 38.887 39.000 -0.183 0.000 1.019 277 F HN 0.281 nan 8.300 nan 0.000 0.489 278 I N -2.364 118.035 120.570 -0.284 0.000 3.891 278 I HA 0.491 4.659 4.170 -0.003 0.000 0.331 278 I C 1.158 177.144 176.117 -0.218 0.000 1.406 278 I CA 0.462 61.593 61.300 -0.282 0.000 1.139 278 I CB -0.244 37.538 38.000 -0.362 0.000 1.056 278 I HN 0.170 nan 8.210 nan 0.000 0.399 279 G N 2.244 110.924 108.800 -0.200 0.000 2.160 279 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.244 279 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.244 279 G C 0.460 175.285 174.900 -0.124 0.000 1.022 279 G CA -0.031 44.982 45.100 -0.144 0.000 0.741 279 G HN 0.590 nan 8.290 nan 0.000 0.508 280 R N -0.091 120.319 120.500 -0.151 0.000 2.727 280 R HA 0.213 4.551 4.340 -0.003 0.000 0.410 280 R C 0.450 176.666 176.300 -0.139 0.000 1.101 280 R CA -0.361 55.661 56.100 -0.129 0.000 1.045 280 R CB 0.493 30.713 30.300 -0.134 0.000 1.380 280 R HN 0.435 nan 8.270 nan 0.000 0.587 281 E N 2.463 122.591 120.200 -0.120 0.000 3.379 281 E HA -0.226 4.122 4.350 -0.003 0.000 0.257 281 E C -0.793 175.755 176.600 -0.085 0.000 0.882 281 E CA 1.160 57.499 56.400 -0.102 0.000 0.962 281 E CB 0.227 29.889 29.700 -0.064 0.000 0.900 281 E HN 0.219 nan 8.360 nan 0.000 0.560 282 Q N 4.180 123.917 119.800 -0.105 0.000 2.263 282 Q HA 0.335 4.673 4.340 -0.003 0.000 0.266 282 Q C -1.146 174.860 176.000 0.011 0.000 1.002 282 Q CA -0.756 55.023 55.803 -0.039 0.000 0.790 282 Q CB 0.994 29.704 28.738 -0.047 0.000 1.272 282 Q HN 0.566 nan 8.270 nan 0.000 0.435 283 R N 1.587 122.113 120.500 0.044 0.000 2.474 283 R HA 0.657 4.995 4.340 -0.003 0.000 0.295 283 R C -0.978 175.371 176.300 0.081 0.000 0.980 283 R CA -0.752 55.383 56.100 0.058 0.000 0.934 283 R CB 1.794 32.112 30.300 0.030 0.000 1.101 283 R HN 0.264 nan 8.270 nan 0.000 0.469 284 V N 1.868 121.830 119.914 0.080 0.000 2.531 284 V HA 0.424 4.542 4.120 -0.003 0.000 0.301 284 V C -0.310 175.772 176.094 -0.020 0.000 1.034 284 V CA -0.921 61.393 62.300 0.023 0.000 0.865 284 V CB 1.806 33.619 31.823 -0.016 0.000 0.995 284 V HN 0.932 nan 8.190 nan 0.000 0.424 285 A N 4.671 127.468 122.820 -0.037 0.000 2.320 285 A HA 0.614 4.931 4.320 -0.003 0.000 0.287 285 A C 0.994 178.532 177.584 -0.077 0.000 1.181 285 A CA -0.383 51.630 52.037 -0.040 0.000 0.831 285 A CB 0.378 19.363 19.000 -0.025 0.000 1.102 285 A HN 0.925 nan 8.150 nan 0.000 0.513 286 L N 1.712 122.890 121.223 -0.075 0.000 2.079 286 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 286 L C 2.640 179.443 176.870 -0.112 0.000 1.081 286 L CA 1.653 56.425 54.840 -0.113 0.000 0.752 286 L CB -0.508 41.502 42.059 -0.081 0.000 0.896 286 L HN 0.919 nan 8.230 nan 0.000 0.433 287 E N -0.008 120.154 120.200 -0.063 0.000 2.171 287 E HA -0.281 4.067 4.350 -0.003 0.000 0.197 287 E C 1.861 178.421 176.600 -0.067 0.000 0.997 287 E CA 2.050 58.422 56.400 -0.047 0.000 0.810 287 E CB -0.916 28.774 29.700 -0.017 0.000 0.738 287 E HN 0.577 nan 8.360 nan 0.000 0.467 288 T N -1.880 112.622 114.554 -0.086 0.000 3.129 288 T HA 0.177 4.524 4.350 -0.003 0.000 0.251 288 T C 1.801 176.422 174.700 -0.131 0.000 1.117 288 T CA 0.011 62.057 62.100 -0.089 0.000 1.034 288 T CB -0.044 68.776 68.868 -0.079 0.000 0.968 288 T HN 0.127 nan 8.240 nan 0.000 0.526 289 L N -0.405 120.695 121.223 -0.205 0.000 2.445 289 L HA 0.472 4.810 4.340 -0.003 0.000 0.207 289 L C 0.928 177.625 176.870 -0.289 0.000 1.053 289 L CA 0.016 54.645 54.840 -0.350 0.000 0.841 289 L CB 0.087 41.757 42.059 -0.648 0.000 1.074 289 L HN 0.231 nan 8.230 nan 0.000 0.479 290 L N 1.747 122.843 121.223 -0.213 0.000 2.417 290 L HA 0.201 4.539 4.340 -0.003 0.000 0.268 290 L C -1.819 175.045 176.870 -0.011 0.000 1.158 290 L CA -1.729 53.073 54.840 -0.064 0.000 0.819 290 L CB 0.120 42.149 42.059 -0.049 0.000 1.112 290 L HN -0.036 nan 8.230 nan 0.000 0.458 291 P HA 0.077 nan 4.420 nan 0.000 0.269 291 P C -0.639 176.663 177.300 0.004 0.000 1.215 291 P CA -0.462 62.648 63.100 0.016 0.000 0.780 291 P CB 0.593 32.306 31.700 0.022 0.000 0.898 292 A N 3.903 126.720 122.820 -0.005 0.000 2.531 292 A HA 0.328 4.646 4.320 -0.003 0.000 0.236 292 A C -1.600 175.980 177.584 -0.006 0.000 1.062 292 A CA -0.709 51.325 52.037 -0.005 0.000 0.760 292 A CB -1.366 17.626 19.000 -0.014 0.000 0.995 292 A HN 0.482 nan 8.150 nan 0.000 0.501 293 P HA 0.223 nan 4.420 nan 0.000 0.276 293 P C 0.161 177.426 177.300 -0.060 0.000 1.244 293 P CA -0.281 62.824 63.100 0.007 0.000 0.801 293 P CB 0.807 32.548 31.700 0.068 0.000 1.006 294 E N 0.119 120.232 120.200 -0.145 0.000 2.070 294 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 294 E C -0.114 176.134 176.600 -0.586 0.000 1.004 294 E CA 1.540 57.695 56.400 -0.408 0.000 0.805 294 E CB -0.330 29.034 29.700 -0.561 0.000 0.744 294 E HN 0.430 nan 8.360 nan 0.000 0.451 295 F N -0.820 119.173 119.950 0.073 0.000 2.382 295 F HA 0.421 4.946 4.527 -0.003 0.000 0.361 295 F C 0.978 176.837 175.800 0.098 0.000 1.109 295 F CA -0.686 57.363 58.000 0.080 0.000 1.031 295 F CB 1.923 40.976 39.000 0.089 0.000 1.234 295 F HN -0.104 nan 8.300 nan 0.000 0.445 296 G N 2.661 111.595 108.800 0.224 0.000 2.850 296 G HA2 0.212 4.170 3.960 -0.003 0.000 0.211 296 G HA3 0.212 4.170 3.960 -0.003 0.000 0.211 296 G C 0.487 175.517 174.900 0.216 0.000 1.124 296 G CA -0.114 45.095 45.100 0.182 0.000 0.769 296 G HN 0.379 nan 8.290 nan 0.000 0.535 297 R N -0.579 120.053 120.500 0.220 0.000 2.668 297 R HA 0.678 5.016 4.340 -0.003 0.000 0.272 297 R C -1.969 174.449 176.300 0.197 0.000 1.019 297 R CA -0.628 55.618 56.100 0.244 0.000 0.894 297 R CB 2.532 32.939 30.300 0.177 0.000 1.228 297 R HN 0.150 nan 8.270 nan 0.000 0.460 298 I N 0.521 121.195 120.570 0.174 0.000 2.842 298 I HA 0.297 4.465 4.170 -0.003 0.000 0.297 298 I C -0.851 175.306 176.117 0.067 0.000 1.380 298 I CA -0.411 60.942 61.300 0.089 0.000 1.018 298 I CB 2.846 40.863 38.000 0.030 0.000 1.311 298 I HN 0.762 nan 8.210 nan 0.000 0.439 299 T N 4.308 118.886 114.554 0.040 0.000 2.875 299 T HA 0.633 4.981 4.350 -0.003 0.000 0.284 299 T C -0.813 173.883 174.700 -0.006 0.000 0.995 299 T CA -0.630 61.486 62.100 0.028 0.000 1.060 299 T CB 1.661 70.549 68.868 0.034 0.000 0.967 299 T HN 0.433 nan 8.240 nan 0.000 0.476 300 L N 2.815 124.028 121.223 -0.015 0.000 2.343 300 L HA 0.506 4.844 4.340 -0.003 0.000 0.278 300 L C -0.795 176.083 176.870 0.013 0.000 0.996 300 L CA -0.715 54.104 54.840 -0.034 0.000 0.831 300 L CB 1.253 43.248 42.059 -0.108 0.000 1.232 300 L HN 0.968 nan 8.230 nan 0.000 0.413 301 H N 5.226 124.260 119.070 -0.060 0.000 2.604 301 H HA 0.697 5.251 4.556 -0.003 0.000 0.306 301 H C 0.362 175.658 175.328 -0.054 0.000 1.075 301 H CA 0.710 56.729 56.048 -0.049 0.000 1.357 301 H CB 0.642 30.376 29.762 -0.046 0.000 1.426 301 H HN 1.064 nan 8.280 nan 0.000 0.470 302 G N 4.154 112.651 108.800 -0.506 0.000 2.698 302 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.225 302 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.225 302 G C -2.740 172.019 174.900 -0.234 0.000 1.345 302 G CA -0.687 44.146 45.100 -0.445 0.000 0.871 302 G HN 0.729 nan 8.290 nan 0.000 0.540 303 P HA 0.561 nan 4.420 nan 0.000 0.278 303 P C -0.214 177.002 177.300 -0.140 0.000 1.258 303 P CA -0.830 62.181 63.100 -0.148 0.000 0.811 303 P CB 0.853 32.480 31.700 -0.122 0.000 1.063 304 L N 2.494 123.635 121.223 -0.136 0.000 2.380 304 L HA 0.355 4.693 4.340 -0.003 0.000 0.273 304 L C -0.037 176.764 176.870 -0.115 0.000 1.138 304 L CA 0.701 55.455 54.840 -0.144 0.000 0.832 304 L CB -0.453 41.513 42.059 -0.154 0.000 1.124 304 L HN 0.468 nan 8.230 nan 0.000 0.454 305 D N 1.347 121.678 120.400 -0.115 0.000 2.636 305 D HA 0.181 4.819 4.640 -0.003 0.000 0.275 305 D C 0.277 176.519 176.300 -0.097 0.000 1.130 305 D CA -0.547 53.399 54.000 -0.089 0.000 1.031 305 D CB 0.616 41.369 40.800 -0.077 0.000 1.451 305 D HN 0.512 nan 8.370 nan 0.000 0.505 306 Q N -0.686 119.068 119.800 -0.076 0.000 2.020 306 Q HA -0.050 4.288 4.340 -0.003 0.000 0.202 306 Q C -0.930 175.004 176.000 -0.111 0.000 0.982 306 Q CA 1.923 57.678 55.803 -0.079 0.000 0.838 306 Q CB -0.961 27.744 28.738 -0.055 0.000 0.899 306 Q HN 0.358 nan 8.270 nan 0.000 0.423 307 P HA -0.116 nan 4.420 nan 0.000 0.216 307 P C 0.995 178.213 177.300 -0.137 0.000 1.150 307 P CA 1.587 64.618 63.100 -0.116 0.000 0.837 307 P CB -0.140 31.505 31.700 -0.092 0.000 0.786 308 T N -0.012 114.458 114.554 -0.139 0.000 2.777 308 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 308 T C 1.667 176.233 174.700 -0.223 0.000 1.040 308 T CA 0.940 62.941 62.100 -0.166 0.000 1.141 308 T CB -0.902 67.868 68.868 -0.162 0.000 0.868 308 T HN 0.005 nan 8.240 nan 0.000 0.444 309 L N 1.585 122.671 121.223 -0.229 0.000 2.083 309 L HA 0.030 4.368 4.340 -0.003 0.000 0.209 309 L C 2.280 178.985 176.870 -0.275 0.000 1.083 309 L CA 1.836 56.504 54.840 -0.287 0.000 0.752 309 L CB -0.553 41.372 42.059 -0.223 0.000 0.899 309 L HN 0.103 nan 8.230 nan 0.000 0.433 310 K N -0.643 119.614 120.400 -0.239 0.000 2.057 310 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 310 K C 2.264 178.683 176.600 -0.301 0.000 1.050 310 K CA 1.344 57.437 56.287 -0.323 0.000 0.935 310 K CB -0.085 32.224 32.500 -0.319 0.000 0.715 310 K HN 0.284 nan 8.250 nan 0.000 0.439 311 R N 0.454 120.829 120.500 -0.208 0.000 2.081 311 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 311 R C 2.416 178.636 176.300 -0.134 0.000 1.131 311 R CA 1.472 57.487 56.100 -0.142 0.000 0.960 311 R CB -0.313 29.909 30.300 -0.130 0.000 0.856 311 R HN 0.205 nan 8.270 nan 0.000 0.436 312 L N -0.170 120.922 121.223 -0.220 0.000 2.005 312 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 312 L C 2.663 179.486 176.870 -0.078 0.000 1.072 312 L CA 1.322 56.012 54.840 -0.249 0.000 0.744 312 L CB -0.564 41.128 42.059 -0.611 0.000 0.895 312 L HN 0.250 nan 8.230 nan 0.000 0.433 313 A N -0.910 121.836 122.820 -0.123 0.000 1.908 313 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 313 A C 2.041 179.851 177.584 0.377 0.000 1.181 313 A CA 1.794 53.877 52.037 0.075 0.000 0.627 313 A CB -0.996 18.075 19.000 0.117 0.000 0.818 313 A HN 0.542 nan 8.150 nan 0.000 0.445 314 H N -1.958 117.164 119.070 0.086 0.000 2.482 314 H HA 0.019 4.573 4.556 -0.003 0.000 0.286 314 H C 1.991 177.363 175.328 0.072 0.000 1.017 314 H CA 0.586 56.676 56.048 0.070 0.000 1.322 314 H CB 0.104 29.869 29.762 0.005 0.000 1.426 314 H HN 0.422 nan 8.280 nan 0.000 0.546 315 L N 0.891 122.207 121.223 0.154 0.000 2.043 315 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 315 L C 2.025 179.018 176.870 0.205 0.000 1.075 315 L CA 1.317 56.199 54.840 0.071 0.000 0.752 315 L CB -0.426 41.605 42.059 -0.048 0.000 0.891 315 L HN 0.025 nan 8.230 nan 0.000 0.432 316 V N -1.834 118.265 119.914 0.308 0.000 2.346 316 V HA -0.116 4.002 4.120 -0.003 0.000 0.244 316 V C 0.233 176.613 176.094 0.478 0.000 1.037 316 V CA 1.248 63.799 62.300 0.419 0.000 1.029 316 V CB -0.477 31.675 31.823 0.549 0.000 0.663 316 V HN 0.499 nan 8.190 nan 0.000 0.454 317 Y N 0.610 121.103 120.300 0.321 0.000 2.287 317 Y HA 0.466 5.014 4.550 -0.004 0.000 0.321 317 Y C -1.577 174.410 175.900 0.144 0.000 1.173 317 Y CA -1.969 56.274 58.100 0.238 0.000 1.124 317 Y CB 1.120 39.736 38.460 0.261 0.000 1.201 317 Y HN 0.137 nan 8.280 nan 0.000 0.421 318 D N 5.338 125.428 120.400 -0.517 0.000 2.427 318 D HA 0.126 4.764 4.640 -0.003 0.000 0.226 318 D C 0.808 176.575 176.300 -0.888 0.000 1.076 318 D CA 0.032 53.545 54.000 -0.812 0.000 0.849 318 D CB 1.969 42.431 40.800 -0.564 0.000 1.052 318 D HN 0.549 nan 8.370 nan 0.000 0.515 319 V N 5.425 124.732 119.914 -1.010 0.000 2.636 319 V HA -0.240 3.878 4.120 -0.003 0.000 0.258 319 V C 2.109 178.034 176.094 -0.281 0.000 1.092 319 V CA 1.858 63.745 62.300 -0.689 0.000 1.110 319 V CB -0.304 31.210 31.823 -0.514 0.000 0.685 319 V HN 0.517 nan 8.190 nan 0.000 0.481 320 R N -0.091 120.243 120.500 -0.275 0.000 2.189 320 R HA -0.134 4.204 4.340 -0.003 0.000 0.223 320 R C 2.263 178.530 176.300 -0.055 0.000 1.092 320 R CA 1.397 57.424 56.100 -0.122 0.000 0.989 320 R CB -0.272 29.957 30.300 -0.118 0.000 0.876 320 R HN 0.727 nan 8.270 nan 0.000 0.457 321 R N 0.119 120.577 120.500 -0.070 0.000 2.280 321 R HA -0.036 4.302 4.340 -0.003 0.000 0.207 321 R C 0.534 176.890 176.300 0.094 0.000 1.043 321 R CA 1.547 57.655 56.100 0.014 0.000 1.006 321 R CB 0.151 30.465 30.300 0.023 0.000 0.885 321 R HN 0.064 nan 8.270 nan 0.000 0.467 322 D N 0.009 120.495 120.400 0.143 0.000 2.423 322 D HA -0.076 4.562 4.640 -0.003 0.000 0.212 322 D C 0.791 177.193 176.300 0.170 0.000 1.060 322 D CA 0.450 54.585 54.000 0.226 0.000 0.872 322 D CB -0.025 41.011 40.800 0.394 0.000 1.012 322 D HN 0.314 nan 8.370 nan 0.000 0.503 323 D N 1.077 121.552 120.400 0.125 0.000 2.194 323 D HA -0.045 4.593 4.640 -0.003 0.000 0.204 323 D C 1.847 178.202 176.300 0.092 0.000 0.964 323 D CA 0.595 54.667 54.000 0.121 0.000 0.846 323 D CB 0.583 41.438 40.800 0.092 0.000 0.962 323 D HN 0.022 nan 8.370 nan 0.000 0.490 324 A N 1.383 124.243 122.820 0.066 0.000 1.873 324 A HA -0.033 4.285 4.320 -0.003 0.000 0.215 324 A C -0.238 177.378 177.584 0.052 0.000 1.186 324 A CA 0.995 53.063 52.037 0.051 0.000 0.616 324 A CB -1.410 17.611 19.000 0.034 0.000 0.823 324 A HN 0.267 nan 8.150 nan 0.000 0.442 325 P HA -0.106 nan 4.420 nan 0.000 0.217 325 P C 1.614 178.943 177.300 0.049 0.000 1.150 325 P CA 0.622 63.752 63.100 0.051 0.000 0.832 325 P CB -0.063 31.671 31.700 0.058 0.000 0.787 326 L N 0.144 121.404 121.223 0.061 0.000 2.046 326 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 326 L C 2.200 179.094 176.870 0.039 0.000 1.077 326 L CA 1.844 56.715 54.840 0.051 0.000 0.747 326 L CB -0.950 41.154 42.059 0.075 0.000 0.896 326 L HN -0.175 nan 8.230 nan 0.000 0.432 327 R N -0.649 119.881 120.500 0.050 0.000 2.120 327 R HA -0.123 4.215 4.340 -0.003 0.000 0.234 327 R C 2.126 178.442 176.300 0.028 0.000 1.123 327 R CA 1.001 57.125 56.100 0.040 0.000 0.975 327 R CB -0.319 30.011 30.300 0.050 0.000 0.866 327 R HN 0.312 nan 8.270 nan 0.000 0.446 328 K N 0.506 120.924 120.400 0.029 0.000 2.097 328 K HA -0.069 4.249 4.320 -0.003 0.000 0.205 328 K C 1.842 178.454 176.600 0.019 0.000 1.050 328 K CA 1.426 57.727 56.287 0.024 0.000 0.938 328 K CB 0.141 32.656 32.500 0.025 0.000 0.718 328 K HN 0.257 nan 8.250 nan 0.000 0.442 329 V N -3.748 116.178 119.914 0.021 0.000 3.253 329 V HA 0.392 4.510 4.120 -0.003 0.000 0.320 329 V C 1.598 177.701 176.094 0.015 0.000 1.442 329 V CA 0.528 62.840 62.300 0.020 0.000 1.097 329 V CB 0.304 32.143 31.823 0.027 0.000 1.008 329 V HN 0.006 nan 8.190 nan 0.000 0.463 330 A N 1.721 124.543 122.820 0.002 0.000 1.940 330 A HA 0.053 4.371 4.320 -0.003 0.000 0.219 330 A C 2.081 179.641 177.584 -0.040 0.000 1.176 330 A CA 2.116 54.137 52.037 -0.026 0.000 0.631 330 A CB -0.985 17.977 19.000 -0.064 0.000 0.814 330 A HN 0.996 nan 8.150 nan 0.000 0.446 331 G N -1.121 107.662 108.800 -0.028 0.000 3.141 331 G HA2 0.385 4.343 3.960 -0.003 0.000 0.218 331 G HA3 0.385 4.343 3.960 -0.003 0.000 0.218 331 G C 0.326 175.215 174.900 -0.017 0.000 1.170 331 G CA -0.233 44.849 45.100 -0.030 0.000 0.769 331 G HN 0.419 nan 8.290 nan 0.000 0.546 332 I N 2.138 122.705 120.570 -0.005 0.000 2.287 332 I HA 0.204 4.372 4.170 -0.003 0.000 0.290 332 I C -2.222 173.900 176.117 0.008 0.000 1.069 332 I CA -2.030 59.272 61.300 0.003 0.000 1.237 332 I CB 1.350 39.357 38.000 0.011 0.000 1.418 332 I HN -0.161 nan 8.210 nan 0.000 0.481 333 P HA 0.005 nan 4.420 nan 0.000 0.255 333 P C 0.958 178.269 177.300 0.019 0.000 1.173 333 P CA 0.852 63.952 63.100 -0.001 0.000 0.780 333 P CB 0.423 32.118 31.700 -0.008 0.000 0.758 334 G N 3.303 112.128 108.800 0.040 0.000 2.278 334 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.210 334 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.210 334 G C 1.052 176.004 174.900 0.087 0.000 1.000 334 G CA -0.346 44.791 45.100 0.061 0.000 0.635 334 G HN 0.440 nan 8.290 nan 0.000 0.495 335 E N -0.061 120.190 120.200 0.085 0.000 2.274 335 E HA 0.105 4.453 4.350 -0.003 0.000 0.194 335 E C 1.845 178.511 176.600 0.111 0.000 0.996 335 E CA 0.743 57.191 56.400 0.079 0.000 0.840 335 E CB -0.138 29.595 29.700 0.056 0.000 0.772 335 E HN 0.650 nan 8.360 nan 0.000 0.491 336 F N 2.238 122.179 119.950 -0.016 0.000 2.113 336 F HA -0.163 4.362 4.527 -0.003 0.000 0.297 336 F C 1.700 177.510 175.800 0.016 0.000 1.103 336 F CA 1.391 59.380 58.000 -0.019 0.000 1.248 336 F CB 0.216 39.177 39.000 -0.066 0.000 0.999 336 F HN -0.134 nan 8.300 nan 0.000 0.475 337 D N 0.488 121.076 120.400 0.314 0.000 2.178 337 D HA -0.133 4.505 4.640 -0.003 0.000 0.202 337 D C 2.084 178.428 176.300 0.074 0.000 0.974 337 D CA 1.109 55.226 54.000 0.196 0.000 0.841 337 D CB -0.201 40.714 40.800 0.192 0.000 0.953 337 D HN 0.370 nan 8.370 nan 0.000 0.478 338 K N 0.159 120.599 120.400 0.066 0.000 2.148 338 K HA -0.021 4.297 4.320 -0.003 0.000 0.204 338 K C 2.234 178.857 176.600 0.038 0.000 1.050 338 K CA 0.415 56.730 56.287 0.046 0.000 0.942 338 K CB 0.023 32.549 32.500 0.043 0.000 0.724 338 K HN 0.124 nan 8.250 nan 0.000 0.446 339 L N 0.490 121.719 121.223 0.009 0.000 2.056 339 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 339 L C 2.406 179.334 176.870 0.096 0.000 1.078 339 L CA 1.265 56.123 54.840 0.030 0.000 0.749 339 L CB -0.277 41.763 42.059 -0.031 0.000 0.901 339 L HN 0.123 nan 8.230 nan 0.000 0.433 340 R N 0.015 120.524 120.500 0.015 0.000 2.075 340 R HA -0.183 4.155 4.340 -0.003 0.000 0.232 340 R C 2.288 178.692 176.300 0.174 0.000 1.126 340 R CA 1.296 57.471 56.100 0.125 0.000 0.963 340 R CB -0.252 30.078 30.300 0.050 0.000 0.858 340 R HN 0.227 nan 8.270 nan 0.000 0.435 341 K N 0.833 121.289 120.400 0.094 0.000 2.026 341 K HA -0.078 4.240 4.320 -0.003 0.000 0.208 341 K C 0.954 177.586 176.600 0.053 0.000 1.048 341 K CA 1.379 57.700 56.287 0.056 0.000 0.929 341 K CB 0.150 32.674 32.500 0.040 0.000 0.713 341 K HN 0.095 nan 8.250 nan 0.000 0.439 342 N N 0.325 119.070 118.700 0.074 0.000 2.320 342 N HA -0.050 4.688 4.740 -0.003 0.000 0.237 342 N C -0.942 174.620 175.510 0.087 0.000 1.129 342 N CA -0.125 52.959 53.050 0.056 0.000 0.854 342 N CB 0.235 38.743 38.487 0.035 0.000 1.083 342 N HN 0.174 nan 8.380 nan 0.000 0.504 343 Y N 1.752 122.059 120.300 0.011 0.000 2.632 343 Y HA 0.043 4.591 4.550 -0.004 0.000 0.329 343 Y C 0.513 176.425 175.900 0.020 0.000 1.174 343 Y CA 0.153 58.280 58.100 0.045 0.000 1.469 343 Y CB 0.360 38.894 38.460 0.122 0.000 1.242 343 Y HN 0.011 nan 8.280 nan 0.000 0.540 344 L N 5.073 125.994 121.223 -0.504 0.000 2.456 344 L HA 0.173 4.511 4.340 -0.003 0.000 0.257 344 L C 0.494 177.168 176.870 -0.326 0.000 1.162 344 L CA -0.679 53.972 54.840 -0.315 0.000 0.808 344 L CB 0.639 42.550 42.059 -0.246 0.000 1.136 344 L HN 0.629 nan 8.230 nan 0.000 0.466 345 E N 2.668 122.794 120.200 -0.123 0.000 2.558 345 E HA -0.036 4.312 4.350 -0.003 0.000 0.255 345 E C -0.531 176.064 176.600 -0.007 0.000 0.968 345 E CA 0.032 56.413 56.400 -0.031 0.000 0.939 345 E CB 0.576 30.271 29.700 -0.008 0.000 0.921 345 E HN 0.379 nan 8.360 nan 0.000 0.477 346 R N 4.030 124.573 120.500 0.072 0.000 2.561 346 R HA 0.333 4.671 4.340 -0.003 0.000 0.297 346 R C -0.831 175.512 176.300 0.073 0.000 0.969 346 R CA -0.857 55.294 56.100 0.085 0.000 0.879 346 R CB 0.925 31.272 30.300 0.079 0.000 1.178 346 R HN 0.469 nan 8.270 nan 0.000 0.445 347 R N 2.069 122.627 120.500 0.096 0.000 2.691 347 R HA 0.362 4.700 4.340 -0.003 0.000 0.259 347 R C -0.340 176.006 176.300 0.076 0.000 1.048 347 R CA -0.730 55.425 56.100 0.091 0.000 1.086 347 R CB 0.824 31.202 30.300 0.129 0.000 1.166 347 R HN 0.698 nan 8.270 nan 0.000 0.526 348 E N -0.015 120.211 120.200 0.043 0.000 2.250 348 E HA 0.151 4.499 4.350 -0.003 0.000 0.265 348 E C 0.415 177.072 176.600 0.094 0.000 1.033 348 E CA -0.593 55.789 56.400 -0.029 0.000 0.888 348 E CB 0.690 30.335 29.700 -0.091 0.000 1.151 348 E HN 0.391 nan 8.360 nan 0.000 0.412 349 W N 0.626 121.820 121.300 -0.177 0.000 2.364 349 W HA -0.160 4.499 4.660 -0.003 0.000 0.281 349 W C 2.283 178.652 176.519 -0.250 0.000 1.219 349 W CA 1.329 58.423 57.345 -0.418 0.000 1.220 349 W CB -1.288 27.461 29.460 -1.186 0.000 1.127 349 W HN 0.526 nan 8.180 nan 0.000 0.556 350 S N 0.053 115.789 115.700 0.060 0.000 2.474 350 S HA -0.146 4.322 4.470 -0.003 0.000 0.235 350 S C 1.795 176.472 174.600 0.128 0.000 0.997 350 S CA 1.303 59.551 58.200 0.080 0.000 0.949 350 S CB -0.797 62.427 63.200 0.040 0.000 0.766 350 S HN 0.204 nan 8.310 nan 0.000 0.517 351 S N 0.156 115.940 115.700 0.141 0.000 2.562 351 S HA 0.246 4.714 4.470 -0.003 0.000 0.221 351 S C 0.285 175.013 174.600 0.214 0.000 0.975 351 S CA -0.465 57.827 58.200 0.154 0.000 0.918 351 S CB -0.506 62.775 63.200 0.136 0.000 0.772 351 S HN 0.426 nan 8.310 nan 0.000 0.531 352 L N 2.178 123.562 121.223 0.268 0.000 2.272 352 L HA 0.497 4.835 4.340 -0.003 0.000 0.289 352 L C -0.913 176.149 176.870 0.320 0.000 1.032 352 L CA -1.202 53.827 54.840 0.315 0.000 0.810 352 L CB 0.841 43.126 42.059 0.377 0.000 1.205 352 L HN 0.353 nan 8.230 nan 0.000 0.422 353 Y N 5.469 125.864 120.300 0.159 0.000 2.425 353 Y HA 0.589 5.137 4.550 -0.003 0.000 0.347 353 Y C -0.556 175.405 175.900 0.103 0.000 0.976 353 Y CA -0.274 57.900 58.100 0.124 0.000 1.190 353 Y CB 0.755 39.271 38.460 0.093 0.000 1.136 353 Y HN 0.472 nan 8.280 nan 0.000 0.517 357 D N -0.127 120.337 120.400 0.106 0.000 2.363 357 D HA -0.031 4.607 4.640 -0.003 0.000 0.220 357 D C 0.204 176.622 176.300 0.196 0.000 0.994 357 D CA 0.829 54.915 54.000 0.143 0.000 0.890 357 D CB 0.148 40.995 40.800 0.079 0.000 0.906 357 D HN 0.663 nan 8.370 nan 0.000 0.530 358 D N 0.724 121.154 120.400 0.051 0.000 2.303 358 D HA 0.024 4.662 4.640 -0.003 0.000 0.236 358 D C 0.542 176.667 176.300 -0.292 0.000 1.068 358 D CA -0.300 53.643 54.000 -0.096 0.000 0.830 358 D CB 1.643 42.365 40.800 -0.131 0.000 1.109 358 D HN 0.140 nan 8.370 nan 0.000 0.496 359 E N 1.973 121.779 120.200 -0.657 0.000 2.150 359 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 359 E C 1.549 177.943 176.600 -0.345 0.000 0.985 359 E CA 1.304 57.193 56.400 -0.852 0.000 0.814 359 E CB 0.254 29.448 29.700 -0.842 0.000 0.752 359 E HN 0.562 nan 8.360 nan 0.000 0.466 360 T N -1.738 112.673 114.554 -0.239 0.000 2.985 360 T HA 0.110 4.458 4.350 -0.003 0.000 0.266 360 T C 1.839 176.460 174.700 -0.130 0.000 1.076 360 T CA 0.907 62.917 62.100 -0.150 0.000 1.135 360 T CB -0.038 68.761 68.868 -0.114 0.000 0.890 360 T HN 0.209 nan 8.240 nan 0.000 0.480 361 A N 1.480 124.212 122.820 -0.146 0.000 1.898 361 A HA 0.396 4.714 4.320 -0.003 0.000 0.216 361 A C 2.828 180.337 177.584 -0.125 0.000 1.181 361 A CA 1.727 53.682 52.037 -0.136 0.000 0.620 361 A CB -1.405 17.509 19.000 -0.144 0.000 0.819 361 A HN 0.760 nan 8.150 nan 0.000 0.442 362 A N 0.071 122.819 122.820 -0.120 0.000 1.858 362 A HA 0.139 4.457 4.320 -0.003 0.000 0.216 362 A C 2.551 180.099 177.584 -0.061 0.000 1.190 362 A CA 2.269 54.256 52.037 -0.083 0.000 0.617 362 A CB -1.221 17.751 19.000 -0.047 0.000 0.827 362 A HN 1.113 nan 8.150 nan 0.000 0.443 363 A N -0.535 122.243 122.820 -0.069 0.000 1.892 363 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 363 A C 2.180 179.748 177.584 -0.026 0.000 1.188 363 A CA 2.023 54.035 52.037 -0.042 0.000 0.631 363 A CB -0.731 18.238 19.000 -0.052 0.000 0.822 363 A HN 0.729 nan 8.150 nan 0.000 0.447 364 L N -0.277 120.920 121.223 -0.044 0.000 2.005 364 L HA -0.080 4.258 4.340 -0.003 0.000 0.207 364 L C 2.361 179.228 176.870 -0.005 0.000 1.072 364 L CA 1.728 56.551 54.840 -0.030 0.000 0.744 364 L CB -0.655 41.372 42.059 -0.053 0.000 0.895 364 L HN 0.420 nan 8.230 nan 0.000 0.433 365 L N -1.479 119.725 121.223 -0.031 0.000 2.042 365 L HA -0.328 4.010 4.340 -0.003 0.000 0.210 365 L C 2.687 179.652 176.870 0.158 0.000 1.076 365 L CA 1.502 56.363 54.840 0.035 0.000 0.749 365 L CB -0.863 41.124 42.059 -0.119 0.000 0.893 365 L HN 0.420 nan 8.230 nan 0.000 0.432 366 C N 0.093 119.440 119.300 0.077 0.000 2.413 366 C HA -0.194 4.264 4.460 -0.003 0.000 0.276 366 C C 2.842 177.882 174.990 0.083 0.000 1.236 366 C CA 1.011 60.076 59.018 0.079 0.000 1.735 366 C CB -0.623 27.140 27.740 0.037 0.000 2.031 366 C HN 0.430 nan 8.230 nan 0.000 0.474 367 K N 0.254 120.691 120.400 0.063 0.000 2.152 367 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 367 K C 1.591 178.243 176.600 0.087 0.000 1.048 367 K CA 1.167 57.490 56.287 0.060 0.000 0.933 367 K CB -0.219 32.306 32.500 0.042 0.000 0.721 367 K HN 0.514 nan 8.250 nan 0.000 0.447 368 L N -0.767 120.530 121.223 0.123 0.000 2.552 368 L HA 0.021 4.359 4.340 -0.003 0.000 0.227 368 L C 1.260 178.268 176.870 0.231 0.000 1.146 368 L CA 0.652 55.596 54.840 0.172 0.000 0.858 368 L CB -0.054 42.115 42.059 0.183 0.000 0.969 368 L HN 0.517 nan 8.230 nan 0.000 0.451 369 G N -0.962 107.936 108.800 0.163 0.000 2.179 369 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.220 369 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.220 369 G C 0.137 175.048 174.900 0.017 0.000 0.990 369 G CA -0.612 44.539 45.100 0.086 0.000 0.646 369 G HN 0.123 nan 8.290 nan 0.000 0.517 370 F N 0.849 120.901 119.950 0.169 0.000 2.450 370 F HA 0.483 5.008 4.527 -0.003 0.000 0.339 370 F C 0.991 176.817 175.800 0.043 0.000 1.146 370 F CA -0.361 57.694 58.000 0.093 0.000 1.267 370 F CB 0.607 39.585 39.000 -0.038 0.000 1.178 370 F HN 0.034 nan 8.300 nan 0.000 0.585 371 N N 1.911 120.736 118.700 0.209 0.000 3.034 371 N HA 0.372 5.110 4.740 -0.003 0.000 0.265 371 N C -1.096 174.374 175.510 -0.067 0.000 1.166 371 N CA -0.109 52.996 53.050 0.092 0.000 1.081 371 N CB -0.081 38.495 38.487 0.148 0.000 1.378 371 N HN 0.630 nan 8.380 nan 0.000 0.520 372 A N 1.643 124.433 122.820 -0.050 0.000 2.324 372 A HA 0.726 5.044 4.320 -0.003 0.000 0.330 372 A C -0.465 177.028 177.584 -0.150 0.000 1.165 372 A CA -0.593 51.362 52.037 -0.138 0.000 0.813 372 A CB 0.989 19.951 19.000 -0.063 0.000 1.197 372 A HN 0.491 nan 8.150 nan 0.000 0.484 373 V N -0.111 119.691 119.914 -0.187 0.000 2.888 373 V HA 0.480 4.598 4.120 -0.003 0.000 0.309 373 V C -0.415 175.703 176.094 0.041 0.000 1.114 373 V CA -0.711 61.543 62.300 -0.077 0.000 0.940 373 V CB 1.367 33.127 31.823 -0.106 0.000 1.021 373 V HN 1.028 nan 8.190 nan 0.000 0.426 374 H N 3.846 122.905 119.070 -0.019 0.000 2.742 374 H HA 0.393 4.947 4.556 -0.003 0.000 0.302 374 H C -1.121 174.262 175.328 0.093 0.000 1.069 374 H CA -0.239 55.821 56.048 0.020 0.000 1.446 374 H CB 0.668 30.435 29.762 0.009 0.000 1.462 374 H HN 0.940 nan 8.280 nan 0.000 0.499 375 H N 7.429 126.417 119.070 -0.138 0.000 2.645 375 H HA 0.311 4.865 4.556 -0.003 0.000 0.257 375 H C -2.214 172.952 175.328 -0.269 0.000 1.269 375 H CA -2.555 53.386 56.048 -0.179 0.000 1.409 375 H CB 0.266 30.006 29.762 -0.037 0.000 1.434 375 H HN 0.642 nan 8.280 nan 0.000 0.505 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 62.946 63.100 -0.257 0.000 0.800 376 P CB 0.000 31.583 31.700 -0.195 0.000 0.726