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 2h6q_1_B DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.273 176.094 0.299 0.000 1.182 31 V CA 0.000 62.440 62.300 0.233 0.000 1.235 31 V CB 0.000 31.898 31.823 0.124 0.000 1.184 32 K N 1.733 122.249 120.400 0.193 0.000 2.498 32 K HA 0.586 4.907 4.320 0.002 0.000 0.254 32 K C -2.900 173.663 176.600 -0.062 0.000 0.933 32 K CA -1.546 54.719 56.287 -0.036 0.000 0.806 32 K CB 3.058 35.503 32.500 -0.092 0.000 1.301 32 K HN 0.159 nan 8.250 nan 0.000 0.432 33 P HA 0.141 nan 4.420 nan 0.000 0.277 33 P C -0.909 176.292 177.300 -0.165 0.000 1.271 33 P CA -0.407 62.588 63.100 -0.176 0.000 0.795 33 P CB 0.458 31.977 31.700 -0.301 0.000 1.101 34 N N -1.043 117.546 118.700 -0.185 0.000 2.646 34 N HA 0.077 4.818 4.740 0.002 0.000 0.303 34 N C -1.017 174.420 175.510 -0.120 0.000 1.921 34 N CA -0.606 52.368 53.050 -0.126 0.000 0.872 34 N CB -1.044 37.389 38.487 -0.089 0.000 1.327 34 N HN 0.190 nan 8.380 nan 0.000 0.492 35 Y N 1.376 121.638 120.300 -0.062 0.000 2.717 35 Y HA 0.289 4.840 4.550 0.001 0.000 0.330 35 Y C 0.992 176.953 175.900 0.101 0.000 1.217 35 Y CA 0.420 58.533 58.100 0.022 0.000 1.506 35 Y CB 0.580 39.010 38.460 -0.050 0.000 1.268 35 Y HN 0.455 nan 8.280 nan 0.000 0.561 36 A N 4.021 127.026 122.820 0.307 0.000 2.414 36 A HA 0.572 4.893 4.320 0.002 0.000 0.306 36 A C -1.512 176.216 177.584 0.241 0.000 1.054 36 A CA -0.927 51.257 52.037 0.244 0.000 0.724 36 A CB 1.083 20.123 19.000 0.066 0.000 1.267 36 A HN 0.665 nan 8.150 nan 0.000 0.418 37 L N 1.766 123.044 121.223 0.091 0.000 2.462 37 L HA 0.295 4.636 4.340 0.002 0.000 0.272 37 L C 0.752 177.405 176.870 -0.361 0.000 1.166 37 L CA 0.741 55.332 54.840 -0.416 0.000 0.880 37 L CB 0.232 41.885 42.059 -0.678 0.000 1.142 37 L HN 0.730 nan 8.230 nan 0.000 0.473 38 K N 4.560 124.698 120.400 -0.436 0.000 2.306 38 K HA 0.310 4.631 4.320 0.002 0.000 0.200 38 K C -0.480 175.548 176.600 -0.954 0.000 1.083 38 K CA 0.772 56.668 56.287 -0.651 0.000 0.959 38 K CB 0.301 32.465 32.500 -0.561 0.000 0.994 38 K HN 0.443 nan 8.250 nan 0.000 0.492 39 F N 0.094 119.901 119.950 -0.238 0.000 2.619 39 F HA 0.330 4.858 4.527 0.002 0.000 0.308 39 F C -0.408 175.219 175.800 -0.288 0.000 1.097 39 F CA -0.824 57.056 58.000 -0.199 0.000 0.953 39 F CB 2.163 41.094 39.000 -0.114 0.000 1.287 39 F HN -0.394 nan 8.300 nan 0.000 0.446 40 T N 3.916 118.447 114.554 -0.038 0.000 2.792 40 T HA 0.635 4.986 4.350 0.002 0.000 0.280 40 T C -0.734 173.900 174.700 -0.110 0.000 0.990 40 T CA -0.571 61.445 62.100 -0.141 0.000 0.960 40 T CB 0.779 69.554 68.868 -0.154 0.000 0.939 40 T HN 0.342 nan 8.240 nan 0.000 0.439 41 L N 2.963 124.047 121.223 -0.232 0.000 2.294 41 L HA 0.772 5.113 4.340 0.002 0.000 0.283 41 L C 0.249 176.943 176.870 -0.294 0.000 1.015 41 L CA -0.980 53.624 54.840 -0.394 0.000 0.831 41 L CB 0.969 42.401 42.059 -1.045 0.000 1.217 41 L HN 0.649 nan 8.230 nan 0.000 0.420 42 A N 1.795 124.586 122.820 -0.047 0.000 2.337 42 A HA 0.932 5.253 4.320 0.002 0.000 0.331 42 A C 0.665 178.360 177.584 0.185 0.000 1.137 42 A CA 0.372 52.438 52.037 0.048 0.000 0.807 42 A CB 1.688 20.706 19.000 0.030 0.000 1.250 42 A HN 0.873 nan 8.150 nan 0.000 0.468 43 G N -0.294 108.594 108.800 0.146 0.000 3.758 43 G HA2 0.030 3.991 3.960 0.002 0.000 0.206 43 G HA3 0.030 3.991 3.960 0.002 0.000 0.206 43 G C 0.123 175.019 174.900 -0.007 0.000 0.946 43 G CA -0.343 44.793 45.100 0.060 0.000 0.885 43 G HN 0.749 nan 8.290 nan 0.000 0.392 44 H N 1.535 120.696 119.070 0.152 0.000 2.790 44 H HA 0.373 4.930 4.556 0.001 0.000 0.358 44 H C 1.425 176.777 175.328 0.040 0.000 1.103 44 H CA 1.372 57.472 56.048 0.088 0.000 1.426 44 H CB 1.648 31.468 29.762 0.096 0.000 1.424 44 H HN 0.322 nan 8.280 nan 0.000 0.599 45 T N -0.590 114.062 114.554 0.162 0.000 3.044 45 T HA 0.274 4.625 4.350 0.002 0.000 0.260 45 T C 0.557 175.291 174.700 0.057 0.000 1.019 45 T CA -0.183 61.964 62.100 0.078 0.000 0.921 45 T CB 0.831 69.725 68.868 0.044 0.000 1.053 45 T HN 0.347 nan 8.240 nan 0.000 0.533 46 K N 0.363 120.798 120.400 0.059 0.000 2.399 46 K HA 0.763 5.084 4.320 0.002 0.000 0.260 46 K C -0.575 176.022 176.600 -0.006 0.000 1.049 46 K CA -1.145 55.152 56.287 0.016 0.000 0.890 46 K CB 1.766 34.262 32.500 -0.005 0.000 1.430 46 K HN 0.122 nan 8.250 nan 0.000 0.459 47 A N 1.058 123.858 122.820 -0.033 0.000 2.587 47 A HA 0.093 4.414 4.320 0.002 0.000 0.235 47 A C 0.169 177.683 177.584 -0.117 0.000 1.044 47 A CA 0.012 52.011 52.037 -0.064 0.000 0.754 47 A CB -0.258 18.700 19.000 -0.071 0.000 0.968 47 A HN 0.340 nan 8.150 nan 0.000 0.509 48 V N 3.034 122.870 119.914 -0.130 0.000 2.775 48 V HA 0.259 4.380 4.120 0.002 0.000 0.299 48 V C 1.440 177.441 176.094 -0.156 0.000 1.062 48 V CA 0.743 62.924 62.300 -0.198 0.000 1.063 48 V CB 1.339 33.084 31.823 -0.130 0.000 0.994 48 V HN 1.223 nan 8.190 nan 0.000 0.483 49 S N 1.194 116.798 115.700 -0.161 0.000 2.527 49 S HA 0.230 4.701 4.470 0.002 0.000 0.227 49 S C 0.634 175.223 174.600 -0.018 0.000 1.059 49 S CA 0.322 58.471 58.200 -0.086 0.000 0.919 49 S CB 0.539 63.672 63.200 -0.110 0.000 0.805 49 S HN 0.742 nan 8.310 nan 0.000 0.500 50 S N 0.577 116.205 115.700 -0.120 0.000 2.563 50 S HA 0.578 5.049 4.470 0.002 0.000 0.279 50 S C -1.313 173.136 174.600 -0.253 0.000 1.155 50 S CA -0.405 57.630 58.200 -0.275 0.000 0.928 50 S CB 1.474 64.537 63.200 -0.228 0.000 1.107 50 S HN 0.979 nan 8.310 nan 0.000 0.462 51 V N 2.071 121.789 119.914 -0.326 0.000 2.680 51 V HA 0.883 5.004 4.120 0.002 0.000 0.309 51 V C -1.216 174.744 176.094 -0.223 0.000 1.052 51 V CA -0.765 61.408 62.300 -0.211 0.000 0.908 51 V CB 1.931 33.632 31.823 -0.203 0.000 1.001 51 V HN 0.746 nan 8.190 nan 0.000 0.431 52 K N 3.323 123.682 120.400 -0.068 0.000 2.513 52 K HA 0.546 4.867 4.320 0.002 0.000 0.251 52 K C -1.527 175.201 176.600 0.213 0.000 0.939 52 K CA -0.267 56.081 56.287 0.103 0.000 0.793 52 K CB 2.373 35.055 32.500 0.302 0.000 1.241 52 K HN 0.685 nan 8.250 nan 0.000 0.431 53 F N 1.553 121.611 119.950 0.180 0.000 2.399 53 F HA 0.093 4.621 4.527 0.001 0.000 0.342 53 F C 1.524 177.100 175.800 -0.375 0.000 1.106 53 F CA 0.052 58.042 58.000 -0.018 0.000 1.196 53 F CB 0.819 39.748 39.000 -0.119 0.000 1.163 53 F HN 0.419 nan 8.300 nan 0.000 0.547 54 S N 3.253 118.533 115.700 -0.699 0.000 2.568 54 S HA 0.116 4.587 4.470 0.002 0.000 0.282 54 S C -1.948 172.310 174.600 -0.570 0.000 1.338 54 S CA -1.010 56.324 58.200 -1.443 0.000 1.045 54 S CB 0.915 63.180 63.200 -1.559 0.000 0.873 54 S HN 0.406 nan 8.310 nan 0.000 0.516 55 P HA -0.154 nan 4.420 nan 0.000 0.217 55 P C 0.991 178.182 177.300 -0.182 0.000 1.148 55 P CA 1.452 64.446 63.100 -0.177 0.000 0.828 55 P CB -0.199 31.454 31.700 -0.077 0.000 0.783 56 N N -1.455 117.122 118.700 -0.205 0.000 2.461 56 N HA 0.051 4.792 4.740 0.002 0.000 0.188 56 N C 1.257 176.660 175.510 -0.178 0.000 1.134 56 N CA 0.905 53.868 53.050 -0.145 0.000 0.878 56 N CB -1.110 37.326 38.487 -0.085 0.000 0.972 56 N HN 0.158 nan 8.380 nan 0.000 0.456 57 G N -0.029 108.592 108.800 -0.299 0.000 2.184 57 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 57 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 57 G C 0.770 175.518 174.900 -0.253 0.000 0.975 57 G CA 0.526 45.406 45.100 -0.366 0.000 0.642 57 G HN 0.490 nan 8.290 nan 0.000 0.536 58 E N -1.409 118.548 120.200 -0.405 0.000 2.230 58 E HA 0.110 4.461 4.350 0.002 0.000 0.192 58 E C 0.624 176.656 176.600 -0.947 0.000 0.987 58 E CA 0.634 56.575 56.400 -0.766 0.000 0.841 58 E CB 0.200 29.204 29.700 -1.159 0.000 0.783 58 E HN 0.718 nan 8.360 nan 0.000 0.481 59 W N 0.249 121.501 121.300 -0.080 0.000 2.882 59 W HA 0.505 5.166 4.660 0.001 0.000 0.345 59 W C -0.905 175.710 176.519 0.159 0.000 1.125 59 W CA -1.036 56.337 57.345 0.046 0.000 1.167 59 W CB 1.013 30.525 29.460 0.087 0.000 1.431 59 W HN -0.194 nan 8.180 nan 0.000 0.543 60 L N 2.444 123.991 121.223 0.540 0.000 2.362 60 L HA 0.869 5.209 4.340 0.002 0.000 0.275 60 L C -0.466 176.738 176.870 0.557 0.000 0.998 60 L CA -0.628 54.419 54.840 0.346 0.000 0.820 60 L CB 1.261 43.347 42.059 0.046 0.000 1.270 60 L HN 0.524 nan 8.230 nan 0.000 0.415 61 A N 3.083 126.218 122.820 0.526 0.000 2.324 61 A HA 0.848 5.169 4.320 0.002 0.000 0.330 61 A C -0.592 177.113 177.584 0.201 0.000 1.165 61 A CA -0.098 52.111 52.037 0.287 0.000 0.813 61 A CB 1.012 19.977 19.000 -0.059 0.000 1.197 61 A HN 0.824 nan 8.150 nan 0.000 0.484 62 S N 0.962 116.813 115.700 0.251 0.000 2.536 62 S HA 0.806 5.277 4.470 0.002 0.000 0.287 62 S C -0.313 174.368 174.600 0.134 0.000 1.101 62 S CA -0.060 58.274 58.200 0.224 0.000 0.950 62 S CB 1.499 64.989 63.200 0.483 0.000 1.056 62 S HN 1.595 nan 8.310 nan 0.000 0.481 63 S N 1.111 116.784 115.700 -0.044 0.000 2.648 63 S HA 0.899 5.370 4.470 0.002 0.000 0.305 63 S C -0.392 174.024 174.600 -0.308 0.000 1.094 63 S CA -0.695 57.430 58.200 -0.125 0.000 0.983 63 S CB 1.573 64.712 63.200 -0.102 0.000 1.101 63 S HN 1.300 nan 8.310 nan 0.000 0.514 64 S N -0.514 114.999 115.700 -0.311 0.000 2.570 64 S HA 0.638 5.109 4.470 0.002 0.000 0.270 64 S C 0.608 175.100 174.600 -0.181 0.000 1.149 64 S CA -0.204 57.780 58.200 -0.360 0.000 0.837 64 S CB 1.022 63.811 63.200 -0.686 0.000 1.124 64 S HN 1.493 nan 8.310 nan 0.000 0.465 65 A N 1.469 124.202 122.820 -0.145 0.000 2.225 65 A HA -0.005 4.316 4.320 0.002 0.000 0.215 65 A C 1.235 178.783 177.584 -0.059 0.000 1.164 65 A CA 1.786 53.763 52.037 -0.100 0.000 0.710 65 A CB -0.848 18.103 19.000 -0.082 0.000 0.780 65 A HN 0.891 nan 8.150 nan 0.000 0.473 66 D N -1.294 119.084 120.400 -0.037 0.000 2.336 66 D HA -0.012 4.629 4.640 0.002 0.000 0.229 66 D C 0.585 176.903 176.300 0.030 0.000 1.061 66 D CA 0.386 54.398 54.000 0.019 0.000 0.875 66 D CB -0.403 40.444 40.800 0.078 0.000 0.904 66 D HN 0.484 nan 8.370 nan 0.000 0.525 67 K N -1.503 118.902 120.400 0.008 0.000 3.512 67 K HA -0.145 4.176 4.320 0.002 0.000 0.309 67 K C -0.319 176.316 176.600 0.059 0.000 1.350 67 K CA 0.586 56.896 56.287 0.037 0.000 0.960 67 K CB -1.776 30.758 32.500 0.056 0.000 1.290 67 K HN 0.299 nan 8.250 nan 0.000 0.454 68 L N 1.069 122.324 121.223 0.054 0.000 2.333 68 L HA 0.615 4.956 4.340 0.002 0.000 0.269 68 L C 0.226 177.130 176.870 0.057 0.000 1.010 68 L CA -1.201 53.668 54.840 0.048 0.000 0.818 68 L CB 1.541 43.658 42.059 0.096 0.000 1.306 68 L HN -0.032 nan 8.230 nan 0.000 0.430 69 I N 1.648 122.165 120.570 -0.088 0.000 2.377 69 I HA 0.372 4.543 4.170 0.002 0.000 0.293 69 I C -0.356 175.688 176.117 -0.122 0.000 0.987 69 I CA -0.485 60.744 61.300 -0.117 0.000 1.185 69 I CB 1.653 39.422 38.000 -0.384 0.000 1.341 69 I HN 0.499 nan 8.210 nan 0.000 0.455 70 K N 6.119 126.508 120.400 -0.017 0.000 2.318 70 K HA 0.667 4.987 4.320 0.002 0.000 0.249 70 K C -1.245 175.151 176.600 -0.341 0.000 0.942 70 K CA -0.855 55.272 56.287 -0.267 0.000 0.808 70 K CB 2.568 34.852 32.500 -0.361 0.000 1.189 70 K HN 0.311 nan 8.250 nan 0.000 0.428 71 I N 1.621 121.798 120.570 -0.656 0.000 2.474 71 I HA 0.437 4.608 4.170 0.002 0.000 0.294 71 I C -1.040 174.722 176.117 -0.591 0.000 1.005 71 I CA -0.826 60.227 61.300 -0.413 0.000 1.113 71 I CB 1.025 38.772 38.000 -0.422 0.000 1.289 71 I HN 0.616 nan 8.210 nan 0.000 0.436 72 W N 2.505 123.861 121.300 0.093 0.000 3.033 72 W HA 0.649 5.310 4.660 0.001 0.000 0.336 72 W C 0.392 177.099 176.519 0.313 0.000 1.173 72 W CA -1.016 56.407 57.345 0.131 0.000 1.185 72 W CB 1.236 30.753 29.460 0.096 0.000 1.425 72 W HN 0.654 nan 8.180 nan 0.000 0.536 73 G N 0.645 109.724 108.800 0.464 0.000 2.365 73 G HA2 0.392 4.353 3.960 0.002 0.000 0.249 73 G HA3 0.392 4.353 3.960 0.002 0.000 0.249 73 G C 0.766 175.727 174.900 0.101 0.000 1.288 73 G CA 0.148 45.391 45.100 0.239 0.000 0.887 73 G HN 0.818 nan 8.290 nan 0.000 0.524 74 A N 2.542 125.327 122.820 -0.059 0.000 2.015 74 A HA 0.004 4.325 4.320 0.002 0.000 0.219 74 A C 1.713 179.152 177.584 -0.241 0.000 1.163 74 A CA 1.229 53.218 52.037 -0.080 0.000 0.646 74 A CB -0.243 18.635 19.000 -0.202 0.000 0.806 74 A HN 0.742 nan 8.150 nan 0.000 0.448 75 Y N -0.151 120.151 120.300 0.003 0.000 2.479 75 Y HA 0.068 4.619 4.550 0.001 0.000 0.283 75 Y C 1.736 177.611 175.900 -0.042 0.000 1.109 75 Y CA 0.649 58.741 58.100 -0.014 0.000 1.239 75 Y CB 0.076 38.501 38.460 -0.059 0.000 1.108 75 Y HN 0.528 nan 8.280 nan 0.000 0.548 76 D N -2.136 118.208 120.400 -0.093 0.000 2.407 76 D HA 0.183 4.824 4.640 0.002 0.000 0.208 76 D C 1.778 177.492 176.300 -0.978 0.000 1.083 76 D CA 0.620 54.312 54.000 -0.513 0.000 0.844 76 D CB -0.042 40.636 40.800 -0.204 0.000 0.967 76 D HN 0.217 nan 8.370 nan 0.000 0.506 77 G N 0.665 109.177 108.800 -0.480 0.000 2.168 77 G HA2 -0.354 3.607 3.960 0.002 0.000 0.257 77 G HA3 -0.354 3.607 3.960 0.002 0.000 0.257 77 G C 0.066 174.972 174.900 0.011 0.000 0.997 77 G CA 0.353 45.290 45.100 -0.270 0.000 0.708 77 G HN 0.445 nan 8.290 nan 0.000 0.520 78 K N -0.388 120.036 120.400 0.040 0.000 2.249 78 K HA 0.423 4.744 4.320 0.002 0.000 0.280 78 K C 0.386 177.169 176.600 0.306 0.000 1.033 78 K CA -0.870 55.517 56.287 0.168 0.000 0.946 78 K CB 0.717 33.269 32.500 0.087 0.000 1.005 78 K HN 0.173 nan 8.250 nan 0.000 0.469 79 F N 2.593 122.648 119.950 0.175 0.000 2.608 79 F HA -0.093 4.435 4.527 0.002 0.000 0.380 79 F C 1.215 176.930 175.800 -0.140 0.000 1.083 79 F CA 0.543 58.469 58.000 -0.123 0.000 1.266 79 F CB 0.745 39.591 39.000 -0.257 0.000 1.076 79 F HN 0.655 nan 8.300 nan 0.000 0.574 80 E N 4.065 123.608 120.200 -1.095 0.000 2.207 80 E HA 0.186 4.537 4.350 0.002 0.000 0.197 80 E C -0.774 175.142 176.600 -1.140 0.000 0.914 80 E CA 0.633 56.552 56.400 -0.802 0.000 0.914 80 E CB 0.227 29.628 29.700 -0.498 0.000 0.893 80 E HN 0.644 nan 8.360 nan 0.000 0.479 81 K N -1.664 117.818 120.400 -1.529 0.000 2.625 81 K HA 0.415 4.736 4.320 0.002 0.000 0.284 81 K C -1.446 174.724 176.600 -0.716 0.000 0.984 81 K CA -0.803 54.901 56.287 -0.971 0.000 0.865 81 K CB 1.344 33.525 32.500 -0.532 0.000 1.468 81 K HN -0.122 nan 8.250 nan 0.000 0.407 82 T N 1.993 116.416 114.554 -0.218 0.000 2.824 82 T HA 0.502 4.853 4.350 0.002 0.000 0.280 82 T C -0.334 174.225 174.700 -0.236 0.000 0.995 82 T CA -0.623 61.390 62.100 -0.146 0.000 1.009 82 T CB 0.412 69.278 68.868 -0.002 0.000 0.955 82 T HN 0.390 nan 8.240 nan 0.000 0.452 83 I N 3.438 123.806 120.570 -0.336 0.000 2.389 83 I HA 0.433 4.604 4.170 0.002 0.000 0.288 83 I C 0.324 176.140 176.117 -0.502 0.000 0.999 83 I CA -0.509 60.493 61.300 -0.496 0.000 1.129 83 I CB 1.495 39.021 38.000 -0.790 0.000 1.288 83 I HN 0.669 nan 8.210 nan 0.000 0.444 84 S N 3.183 118.685 115.700 -0.331 0.000 2.634 84 S HA 0.936 5.407 4.470 0.002 0.000 0.296 84 S C 0.181 174.831 174.600 0.084 0.000 1.104 84 S CA 0.032 58.151 58.200 -0.135 0.000 0.920 84 S CB 2.440 65.613 63.200 -0.045 0.000 1.111 84 S HN 0.961 nan 8.310 nan 0.000 0.493 85 G N -0.126 108.780 108.800 0.176 0.000 3.465 85 G HA2 -0.001 3.960 3.960 0.002 0.000 0.219 85 G HA3 -0.001 3.960 3.960 0.002 0.000 0.219 85 G C -0.161 174.828 174.900 0.149 0.000 0.984 85 G CA -0.565 44.667 45.100 0.221 0.000 0.864 85 G HN 0.775 nan 8.290 nan 0.000 0.485 86 H N 1.175 120.390 119.070 0.241 0.000 2.871 86 H HA 0.267 4.824 4.556 0.001 0.000 0.355 86 H C 1.002 176.377 175.328 0.078 0.000 1.092 86 H CA 0.710 56.844 56.048 0.144 0.000 1.420 86 H CB 1.330 31.175 29.762 0.140 0.000 1.400 86 H HN 0.242 nan 8.280 nan 0.000 0.604 87 K N 2.003 122.526 120.400 0.206 0.000 2.400 87 K HA 0.215 4.535 4.320 0.002 0.000 0.194 87 K C 0.218 176.868 176.600 0.083 0.000 1.033 87 K CA 0.425 56.781 56.287 0.114 0.000 1.021 87 K CB 0.655 33.208 32.500 0.089 0.000 0.808 87 K HN 0.322 nan 8.250 nan 0.000 0.505 88 L N -1.758 119.512 121.223 0.078 0.000 2.389 88 L HA 0.394 4.735 4.340 0.002 0.000 0.249 88 L C 0.329 177.180 176.870 -0.032 0.000 1.083 88 L CA -1.404 53.444 54.840 0.013 0.000 0.876 88 L CB 1.215 43.274 42.059 0.000 0.000 1.489 88 L HN -0.061 nan 8.230 nan 0.000 0.412 89 G N 0.222 108.971 108.800 -0.084 0.000 2.664 89 G HA2 0.427 4.388 3.960 0.002 0.000 0.242 89 G HA3 0.427 4.388 3.960 0.002 0.000 0.242 89 G C -0.655 174.142 174.900 -0.172 0.000 1.225 89 G CA -0.213 44.819 45.100 -0.114 0.000 0.849 89 G HN 0.347 nan 8.290 nan 0.000 0.581 90 I N 0.016 120.485 120.570 -0.169 0.000 2.404 90 I HA 0.195 4.366 4.170 0.002 0.000 0.293 90 I C 0.776 176.785 176.117 -0.181 0.000 0.992 90 I CA -0.428 60.751 61.300 -0.201 0.000 1.149 90 I CB 2.304 40.216 38.000 -0.147 0.000 1.315 90 I HN 0.447 nan 8.210 nan 0.000 0.446 91 S N 2.174 117.756 115.700 -0.197 0.000 2.502 91 S HA 0.144 4.615 4.470 0.002 0.000 0.215 91 S C -0.077 174.423 174.600 -0.167 0.000 1.009 91 S CA 0.147 58.194 58.200 -0.255 0.000 0.908 91 S CB 0.019 62.946 63.200 -0.454 0.000 0.801 91 S HN 0.716 nan 8.310 nan 0.000 0.505 92 D N -0.700 119.651 120.400 -0.082 0.000 2.622 92 D HA 0.533 5.174 4.640 0.002 0.000 0.255 92 D C -1.755 174.556 176.300 0.018 0.000 1.246 92 D CA -0.281 53.736 54.000 0.028 0.000 0.795 92 D CB 2.169 43.034 40.800 0.108 0.000 1.369 92 D HN -0.064 nan 8.370 nan 0.000 0.425 93 V N 0.261 120.194 119.914 0.030 0.000 3.048 93 V HA 0.944 5.065 4.120 0.002 0.000 0.303 93 V C -1.723 174.407 176.094 0.061 0.000 1.214 93 V CA -0.020 62.288 62.300 0.014 0.000 0.984 93 V CB 1.708 33.487 31.823 -0.073 0.000 1.054 93 V HN 0.906 nan 8.190 nan 0.000 0.430 94 A N 4.349 127.227 122.820 0.096 0.000 2.574 94 A HA 0.848 5.169 4.320 0.002 0.000 0.297 94 A C -2.000 175.775 177.584 0.319 0.000 1.062 94 A CA -0.578 51.613 52.037 0.257 0.000 0.686 94 A CB 1.300 20.517 19.000 0.362 0.000 1.285 94 A HN 0.891 nan 8.150 nan 0.000 0.403 95 W N 1.486 122.983 121.300 0.328 0.000 2.449 95 W HA 0.542 5.203 4.660 0.001 0.000 0.331 95 W C 1.024 177.510 176.519 -0.055 0.000 1.119 95 W CA 0.211 57.663 57.345 0.178 0.000 1.240 95 W CB 1.675 31.203 29.460 0.113 0.000 1.251 95 W HN 0.855 nan 8.180 nan 0.000 0.576 96 S N 0.415 115.901 115.700 -0.357 0.000 2.584 96 S HA 0.074 4.545 4.470 0.002 0.000 0.270 96 S C 0.992 175.498 174.600 -0.157 0.000 1.346 96 S CA -0.286 57.454 58.200 -0.767 0.000 1.018 96 S CB 1.244 63.884 63.200 -0.934 0.000 0.899 96 S HN 0.465 nan 8.310 nan 0.000 0.542 97 S N 1.291 116.911 115.700 -0.133 0.000 2.400 97 S HA -0.130 4.341 4.470 0.002 0.000 0.232 97 S C 1.360 175.945 174.600 -0.025 0.000 1.025 97 S CA 1.511 59.692 58.200 -0.032 0.000 0.993 97 S CB -0.635 62.550 63.200 -0.026 0.000 0.808 97 S HN 0.967 nan 8.310 nan 0.000 0.478 98 D N 0.218 120.597 120.400 -0.036 0.000 2.340 98 D HA 0.135 4.776 4.640 0.002 0.000 0.220 98 D C 0.462 176.785 176.300 0.038 0.000 1.039 98 D CA 0.431 54.428 54.000 -0.004 0.000 0.866 98 D CB -0.461 40.336 40.800 -0.005 0.000 0.913 98 D HN 0.115 nan 8.370 nan 0.000 0.523 99 S N -0.801 114.944 115.700 0.074 0.000 3.270 99 S HA -0.213 4.258 4.470 0.002 0.000 0.293 99 S C 0.875 175.672 174.600 0.328 0.000 1.278 99 S CA 0.889 59.207 58.200 0.198 0.000 1.038 99 S CB -1.604 61.611 63.200 0.025 0.000 1.218 99 S HN 0.458 nan 8.310 nan 0.000 0.659 100 N N 0.154 118.961 118.700 0.178 0.000 2.356 100 N HA 0.317 5.058 4.740 0.002 0.000 0.178 100 N C 0.258 175.834 175.510 0.109 0.000 1.075 100 N CA 0.548 53.678 53.050 0.133 0.000 0.889 100 N CB 0.230 38.756 38.487 0.065 0.000 0.999 100 N HN 0.496 nan 8.380 nan 0.000 0.464 101 L N 0.596 121.868 121.223 0.081 0.000 2.354 101 L HA 0.547 4.888 4.340 0.002 0.000 0.264 101 L C -0.702 176.214 176.870 0.077 0.000 1.008 101 L CA -0.710 54.172 54.840 0.070 0.000 0.819 101 L CB 2.473 44.556 42.059 0.039 0.000 1.339 101 L HN -0.249 nan 8.230 nan 0.000 0.420 102 L N 1.724 123.032 121.223 0.142 0.000 2.341 102 L HA 0.700 5.041 4.340 0.002 0.000 0.267 102 L C -0.810 176.305 176.870 0.408 0.000 1.009 102 L CA -0.870 54.056 54.840 0.143 0.000 0.819 102 L CB 2.567 44.520 42.059 -0.176 0.000 1.323 102 L HN 0.267 nan 8.230 nan 0.000 0.425 103 V N 1.384 121.518 119.914 0.365 0.000 2.680 103 V HA 0.754 4.875 4.120 0.002 0.000 0.309 103 V C -0.475 175.729 176.094 0.183 0.000 1.052 103 V CA -0.151 62.248 62.300 0.166 0.000 0.908 103 V CB 2.257 33.958 31.823 -0.203 0.000 1.001 103 V HN 0.881 nan 8.190 nan 0.000 0.431 104 S N 5.139 120.995 115.700 0.261 0.000 2.536 104 S HA 0.926 5.397 4.470 0.002 0.000 0.298 104 S C -0.498 174.190 174.600 0.148 0.000 1.083 104 S CA -0.321 58.031 58.200 0.253 0.000 0.995 104 S CB 1.918 65.416 63.200 0.497 0.000 1.058 104 S HN 1.630 nan 8.310 nan 0.000 0.488 105 A N 1.363 124.192 122.820 0.016 0.000 2.287 105 A HA 0.809 5.130 4.320 0.002 0.000 0.317 105 A C -0.073 177.404 177.584 -0.178 0.000 1.220 105 A CA -0.666 51.344 52.037 -0.044 0.000 0.835 105 A CB 1.119 20.122 19.000 0.005 0.000 1.180 105 A HN 0.966 nan 8.150 nan 0.000 0.500 106 S N 0.880 116.434 115.700 -0.243 0.000 2.600 106 S HA 0.425 4.896 4.470 0.002 0.000 0.300 106 S C 0.098 174.635 174.600 -0.106 0.000 1.087 106 S CA -0.555 57.444 58.200 -0.334 0.000 0.965 106 S CB 1.183 63.921 63.200 -0.770 0.000 1.089 106 S HN 0.589 nan 8.310 nan 0.000 0.496 107 D N 1.637 121.967 120.400 -0.117 0.000 2.311 107 D HA -0.082 4.559 4.640 0.002 0.000 0.212 107 D C 1.046 177.431 176.300 0.142 0.000 0.972 107 D CA 1.076 55.067 54.000 -0.014 0.000 0.887 107 D CB -0.184 40.465 40.800 -0.251 0.000 0.915 107 D HN 0.768 nan 8.370 nan 0.000 0.497 108 D N 0.135 120.576 120.400 0.069 0.000 2.352 108 D HA -0.085 4.556 4.640 0.002 0.000 0.232 108 D C 0.354 176.727 176.300 0.121 0.000 1.055 108 D CA 0.092 54.158 54.000 0.110 0.000 0.891 108 D CB -0.174 40.703 40.800 0.127 0.000 0.897 108 D HN 0.076 nan 8.370 nan 0.000 0.529 109 K N -1.681 118.797 120.400 0.130 0.000 3.512 109 K HA -0.152 4.169 4.320 0.002 0.000 0.309 109 K C -0.026 176.668 176.600 0.158 0.000 1.350 109 K CA 1.267 57.639 56.287 0.142 0.000 0.960 109 K CB -2.616 29.959 32.500 0.126 0.000 1.290 109 K HN 0.560 nan 8.250 nan 0.000 0.454 110 T N -1.350 113.279 114.554 0.125 0.000 2.924 110 T HA 0.739 5.090 4.350 0.002 0.000 0.291 110 T C -0.175 174.575 174.700 0.084 0.000 1.045 110 T CA -1.150 61.005 62.100 0.090 0.000 1.015 110 T CB 1.975 70.887 68.868 0.074 0.000 1.103 110 T HN 0.072 nan 8.240 nan 0.000 0.496 111 L N 1.080 122.260 121.223 -0.072 0.000 2.344 111 L HA 0.675 5.016 4.340 0.002 0.000 0.272 111 L C 0.296 177.072 176.870 -0.157 0.000 1.035 111 L CA -0.689 54.101 54.840 -0.084 0.000 0.807 111 L CB 1.397 43.272 42.059 -0.307 0.000 1.237 111 L HN 0.666 nan 8.230 nan 0.000 0.442 112 K N 2.018 122.340 120.400 -0.130 0.000 2.378 112 K HA 0.641 4.962 4.320 0.002 0.000 0.252 112 K C -1.304 174.946 176.600 -0.583 0.000 0.931 112 K CA -0.512 55.453 56.287 -0.536 0.000 0.794 112 K CB 2.252 34.154 32.500 -0.998 0.000 1.181 112 K HN 0.404 nan 8.250 nan 0.000 0.425 113 I N 2.310 122.521 120.570 -0.599 0.000 2.331 113 I HA 0.332 4.503 4.170 0.002 0.000 0.292 113 I C -0.936 174.908 176.117 -0.455 0.000 0.998 113 I CA -0.607 60.485 61.300 -0.348 0.000 1.267 113 I CB 0.712 38.625 38.000 -0.145 0.000 1.386 113 I HN 0.401 nan 8.210 nan 0.000 0.476 114 W N 4.539 125.823 121.300 -0.026 0.000 2.632 114 W HA 0.308 4.971 4.660 0.004 0.000 0.328 114 W C -0.049 176.440 176.519 -0.049 0.000 1.044 114 W CA -0.645 56.661 57.345 -0.065 0.000 1.225 114 W CB 0.957 30.352 29.460 -0.108 0.000 1.396 114 W HN 0.357 nan 8.180 nan 0.000 0.499 115 D N 2.186 122.690 120.400 0.174 0.000 2.336 115 D HA 0.051 4.692 4.640 0.002 0.000 0.249 115 D C 0.976 177.311 176.300 0.058 0.000 1.213 115 D CA 0.146 54.200 54.000 0.091 0.000 0.870 115 D CB 1.711 42.542 40.800 0.052 0.000 1.076 115 D HN 0.234 nan 8.370 nan 0.000 0.483 116 V N 3.769 123.696 119.914 0.021 0.000 2.332 116 V HA -0.240 3.881 4.120 0.002 0.000 0.248 116 V C 2.535 178.561 176.094 -0.113 0.000 1.055 116 V CA 1.888 64.147 62.300 -0.069 0.000 1.038 116 V CB -0.510 31.310 31.823 -0.005 0.000 0.651 116 V HN 0.593 nan 8.190 nan 0.000 0.450 117 S N 0.439 116.103 115.700 -0.060 0.000 2.356 117 S HA -0.179 4.292 4.470 0.002 0.000 0.223 117 S C 2.165 176.720 174.600 -0.075 0.000 1.032 117 S CA 2.164 60.321 58.200 -0.072 0.000 1.005 117 S CB -0.273 62.914 63.200 -0.023 0.000 0.867 117 S HN 0.802 nan 8.310 nan 0.000 0.449 118 S N -0.873 114.802 115.700 -0.041 0.000 2.503 118 S HA 0.377 4.848 4.470 0.002 0.000 0.217 118 S C 1.654 176.233 174.600 -0.035 0.000 0.999 118 S CA 0.934 59.114 58.200 -0.033 0.000 0.914 118 S CB -0.150 63.046 63.200 -0.007 0.000 0.782 118 S HN 1.310 nan 8.310 nan 0.000 0.520 119 G N 1.366 110.146 108.800 -0.035 0.000 2.184 119 G HA2 -0.273 3.688 3.960 0.002 0.000 0.264 119 G HA3 -0.273 3.688 3.960 0.002 0.000 0.264 119 G C -0.035 174.947 174.900 0.136 0.000 0.975 119 G CA 0.383 45.467 45.100 -0.027 0.000 0.642 119 G HN 0.591 nan 8.290 nan 0.000 0.536 120 K N -0.048 120.434 120.400 0.138 0.000 2.270 120 K HA 0.407 4.728 4.320 0.002 0.000 0.276 120 K C 0.688 177.405 176.600 0.194 0.000 1.023 120 K CA -0.265 56.113 56.287 0.152 0.000 0.955 120 K CB 1.334 33.865 32.500 0.051 0.000 0.975 120 K HN 0.258 nan 8.250 nan 0.000 0.471 121 C N 5.422 124.752 119.300 0.050 0.000 2.624 121 C HA 0.121 4.582 4.460 0.002 0.000 0.397 121 C C 1.748 176.573 174.990 -0.275 0.000 1.331 121 C CA -0.456 58.303 59.018 -0.433 0.000 1.716 121 C CB -1.573 25.753 27.740 -0.689 0.000 2.452 121 C HN 0.820 nan 8.230 nan 0.000 0.586 122 L N 3.690 124.754 121.223 -0.266 0.000 2.127 122 L HA 0.194 4.535 4.340 0.002 0.000 0.203 122 L C 1.108 177.867 176.870 -0.186 0.000 1.080 122 L CA 1.107 55.850 54.840 -0.162 0.000 0.768 122 L CB -0.344 41.659 42.059 -0.094 0.000 0.924 122 L HN 0.617 nan 8.230 nan 0.000 0.444 123 K N -1.180 119.058 120.400 -0.270 0.000 2.527 123 K HA 0.384 4.705 4.320 0.002 0.000 0.260 123 K C -1.198 175.202 176.600 -0.334 0.000 0.937 123 K CA -0.400 55.743 56.287 -0.239 0.000 0.826 123 K CB 2.587 34.985 32.500 -0.170 0.000 1.359 123 K HN -0.296 nan 8.250 nan 0.000 0.434 124 T N 2.635 117.029 114.554 -0.267 0.000 2.770 124 T HA 0.419 4.770 4.350 0.002 0.000 0.283 124 T C -0.598 173.959 174.700 -0.239 0.000 0.988 124 T CA -0.675 61.260 62.100 -0.276 0.000 0.957 124 T CB 0.314 69.052 68.868 -0.217 0.000 0.930 124 T HN 0.234 nan 8.240 nan 0.000 0.443 125 L N 4.174 125.180 121.223 -0.362 0.000 2.255 125 L HA 0.509 4.850 4.340 0.002 0.000 0.289 125 L C 0.291 176.939 176.870 -0.370 0.000 1.046 125 L CA -0.589 53.913 54.840 -0.564 0.000 0.816 125 L CB 0.583 41.848 42.059 -1.322 0.000 1.197 125 L HN 0.395 nan 8.230 nan 0.000 0.427 126 K N 1.962 122.361 120.400 -0.001 0.000 2.270 126 K HA 0.735 5.056 4.320 0.002 0.000 0.255 126 K C 0.445 177.248 176.600 0.338 0.000 0.936 126 K CA -0.324 56.049 56.287 0.144 0.000 0.809 126 K CB 2.397 34.946 32.500 0.080 0.000 1.131 126 K HN 0.734 nan 8.250 nan 0.000 0.427 127 G N 0.961 109.932 108.800 0.284 0.000 3.758 127 G HA2 -0.109 3.852 3.960 0.002 0.000 0.206 127 G HA3 -0.109 3.852 3.960 0.002 0.000 0.206 127 G C -0.306 174.653 174.900 0.099 0.000 0.946 127 G CA -0.502 44.693 45.100 0.158 0.000 0.885 127 G HN 0.538 nan 8.290 nan 0.000 0.392 128 H N 1.662 120.872 119.070 0.234 0.000 2.871 128 H HA 0.358 4.916 4.556 0.003 0.000 0.355 128 H C 1.425 176.804 175.328 0.086 0.000 1.092 128 H CA 1.264 57.401 56.048 0.149 0.000 1.420 128 H CB 1.637 31.510 29.762 0.185 0.000 1.400 128 H HN 0.356 nan 8.280 nan 0.000 0.604 129 S N 1.472 117.290 115.700 0.197 0.000 2.554 129 S HA 0.105 4.576 4.470 0.002 0.000 0.226 129 S C 0.595 175.210 174.600 0.024 0.000 0.980 129 S CA -0.461 57.791 58.200 0.087 0.000 0.939 129 S CB 0.397 63.629 63.200 0.053 0.000 0.832 129 S HN 0.568 nan 8.310 nan 0.000 0.486 130 N N -0.205 118.509 118.700 0.022 0.000 3.243 130 N HA 0.337 5.078 4.740 0.002 0.000 0.280 130 N C -1.835 173.630 175.510 -0.075 0.000 1.545 130 N CA -0.795 52.170 53.050 -0.142 0.000 0.854 130 N CB 0.386 38.770 38.487 -0.172 0.000 1.612 130 N HN 0.039 nan 8.380 nan 0.000 0.577 131 Y N 0.154 120.438 120.300 -0.027 0.000 2.811 131 Y HA 0.065 4.615 4.550 0.001 0.000 0.334 131 Y C 0.708 176.588 175.900 -0.033 0.000 1.247 131 Y CA -0.261 57.787 58.100 -0.087 0.000 1.526 131 Y CB -0.229 38.058 38.460 -0.288 0.000 1.284 131 Y HN -0.010 nan 8.280 nan 0.000 0.586 132 V N 5.179 125.162 119.914 0.115 0.000 2.432 132 V HA 0.061 4.182 4.120 0.002 0.000 0.275 132 V C 0.398 176.582 176.094 0.150 0.000 1.043 132 V CA -0.272 62.044 62.300 0.027 0.000 0.925 132 V CB 0.721 32.549 31.823 0.010 0.000 0.985 132 V HN 0.894 nan 8.190 nan 0.000 0.466 133 F N 3.654 123.620 119.950 0.026 0.000 2.653 133 F HA 0.289 4.817 4.527 0.001 0.000 0.288 133 F C 0.915 176.761 175.800 0.077 0.000 1.121 133 F CA 0.072 58.117 58.000 0.075 0.000 1.384 133 F CB 0.778 39.877 39.000 0.165 0.000 1.115 133 F HN 0.637 nan 8.300 nan 0.000 0.599 134 C N -0.332 119.086 119.300 0.196 0.000 3.086 134 C HA 0.799 5.260 4.460 0.002 0.000 0.311 134 C C -0.600 174.487 174.990 0.162 0.000 1.260 134 C CA -1.401 57.716 59.018 0.166 0.000 1.426 134 C CB 0.788 28.656 27.740 0.212 0.000 1.826 134 C HN 0.503 nan 8.230 nan 0.000 0.474 135 C N 0.955 120.364 119.300 0.182 0.000 3.285 135 C HA 0.924 5.384 4.460 0.002 0.000 0.325 135 C C -1.262 173.860 174.990 0.221 0.000 1.304 135 C CA -0.430 58.686 59.018 0.164 0.000 1.319 135 C CB 0.649 28.442 27.740 0.088 0.000 1.640 135 C HN 1.221 nan 8.230 nan 0.000 0.477 136 N N -0.788 118.047 118.700 0.225 0.000 2.636 136 N HA 0.629 5.370 4.740 0.002 0.000 0.261 136 N C -1.730 173.989 175.510 0.347 0.000 1.195 136 N CA -0.432 52.832 53.050 0.357 0.000 0.902 136 N CB 1.344 40.123 38.487 0.487 0.000 1.627 136 N HN 0.677 nan 8.380 nan 0.000 0.491 137 F N 1.337 121.490 119.950 0.339 0.000 2.371 137 F HA 0.329 4.856 4.527 -0.001 0.000 0.329 137 F C 1.041 176.896 175.800 0.093 0.000 1.107 137 F CA -0.518 57.612 58.000 0.217 0.000 1.137 137 F CB 0.645 39.733 39.000 0.147 0.000 1.214 137 F HN 0.484 nan 8.300 nan 0.000 0.536 138 N N 2.487 121.029 118.700 -0.264 0.000 2.399 138 N HA 0.123 4.863 4.740 0.002 0.000 0.250 138 N C -2.363 173.041 175.510 -0.178 0.000 1.272 138 N CA -1.727 50.850 53.050 -0.789 0.000 0.928 138 N CB -0.223 37.432 38.487 -1.387 0.000 1.158 138 N HN 0.164 nan 8.380 nan 0.000 0.463 139 P HA -0.127 nan 4.420 nan 0.000 0.216 139 P C 0.973 178.243 177.300 -0.049 0.000 1.150 139 P CA 1.763 64.837 63.100 -0.043 0.000 0.837 139 P CB 0.147 31.823 31.700 -0.039 0.000 0.786 140 Q N -1.119 118.631 119.800 -0.084 0.000 2.291 140 Q HA -0.020 4.321 4.340 0.002 0.000 0.206 140 Q C 0.980 176.965 176.000 -0.025 0.000 0.976 140 Q CA 1.102 56.873 55.803 -0.053 0.000 0.875 140 Q CB -0.742 27.958 28.738 -0.063 0.000 0.927 140 Q HN 0.026 nan 8.270 nan 0.000 0.450 141 S N 0.258 115.957 115.700 -0.002 0.000 3.561 141 S HA -0.174 4.297 4.470 0.002 0.000 0.318 141 S C 0.370 175.071 174.600 0.167 0.000 1.181 141 S CA 0.883 59.147 58.200 0.106 0.000 0.916 141 S CB -1.752 61.394 63.200 -0.091 0.000 0.966 141 S HN 0.769 nan 8.310 nan 0.000 0.550 142 N N 0.405 119.162 118.700 0.094 0.000 2.254 142 N HA 0.341 5.082 4.740 0.002 0.000 0.190 142 N C 0.070 175.646 175.510 0.110 0.000 1.107 142 N CA 0.061 53.170 53.050 0.098 0.000 0.869 142 N CB 0.232 38.747 38.487 0.046 0.000 0.983 142 N HN 0.532 nan 8.380 nan 0.000 0.487 143 L N 0.329 121.608 121.223 0.093 0.000 2.370 143 L HA 0.583 4.924 4.340 0.002 0.000 0.266 143 L C -0.783 176.165 176.870 0.131 0.000 1.002 143 L CA -1.013 53.893 54.840 0.111 0.000 0.818 143 L CB 2.390 44.496 42.059 0.078 0.000 1.325 143 L HN -0.102 nan 8.230 nan 0.000 0.418 144 I N 1.673 122.349 120.570 0.177 0.000 2.530 144 I HA 0.479 4.650 4.170 0.002 0.000 0.297 144 I C -0.646 175.720 176.117 0.415 0.000 1.011 144 I CA -0.796 60.587 61.300 0.139 0.000 1.107 144 I CB 2.514 40.412 38.000 -0.169 0.000 1.285 144 I HN 0.206 nan 8.210 nan 0.000 0.436 145 V N 5.508 125.671 119.914 0.414 0.000 2.581 145 V HA 0.777 4.898 4.120 0.002 0.000 0.303 145 V C -0.390 175.854 176.094 0.250 0.000 1.041 145 V CA -0.008 62.447 62.300 0.258 0.000 0.907 145 V CB 2.007 33.776 31.823 -0.089 0.000 0.994 145 V HN 0.879 nan 8.190 nan 0.000 0.442 146 S N 4.101 119.984 115.700 0.305 0.000 2.569 146 S HA 0.935 5.406 4.470 0.002 0.000 0.280 146 S C -0.394 174.362 174.600 0.262 0.000 1.111 146 S CA -0.217 58.181 58.200 0.330 0.000 0.887 146 S CB 1.820 65.356 63.200 0.561 0.000 1.095 146 S HN 1.414 nan 8.310 nan 0.000 0.476 147 G N -0.123 108.774 108.800 0.162 0.000 2.519 147 G HA2 0.694 4.655 3.960 0.002 0.000 0.307 147 G HA3 0.694 4.655 3.960 0.002 0.000 0.307 147 G C -1.145 173.744 174.900 -0.017 0.000 1.266 147 G CA -0.699 44.449 45.100 0.079 0.000 0.970 147 G HN 0.992 nan 8.290 nan 0.000 0.481 148 S N -0.188 115.461 115.700 -0.085 0.000 2.627 148 S HA 0.539 5.010 4.470 0.002 0.000 0.283 148 S C 0.087 174.708 174.600 0.035 0.000 1.127 148 S CA -0.574 57.559 58.200 -0.110 0.000 0.863 148 S CB 1.069 63.969 63.200 -0.500 0.000 1.121 148 S HN 0.332 nan 8.310 nan 0.000 0.479 149 F N 1.979 121.853 119.950 -0.127 0.000 2.494 149 F HA 0.021 4.549 4.527 0.001 0.000 0.298 149 F C 1.927 177.660 175.800 -0.112 0.000 1.106 149 F CA 1.220 59.138 58.000 -0.137 0.000 1.452 149 F CB -0.221 38.723 39.000 -0.093 0.000 1.085 149 F HN 0.738 nan 8.300 nan 0.000 0.569 150 D N -0.470 119.971 120.400 0.068 0.000 2.363 150 D HA -0.132 4.509 4.640 0.002 0.000 0.226 150 D C 0.523 176.840 176.300 0.030 0.000 1.020 150 D CA 0.611 54.640 54.000 0.049 0.000 0.892 150 D CB -0.664 40.195 40.800 0.098 0.000 0.900 150 D HN 0.486 nan 8.370 nan 0.000 0.531 151 E N -1.557 118.640 120.200 -0.005 0.000 3.927 151 E HA -0.186 4.164 4.350 0.002 0.000 0.330 151 E C -0.391 176.233 176.600 0.041 0.000 0.751 151 E CA 0.863 57.261 56.400 -0.003 0.000 1.254 151 E CB -2.097 27.602 29.700 -0.001 0.000 1.643 151 E HN 0.521 nan 8.360 nan 0.000 0.430 152 S N -0.311 115.423 115.700 0.058 0.000 2.638 152 S HA 0.690 5.160 4.470 0.002 0.000 0.298 152 S C -0.029 174.612 174.600 0.068 0.000 1.111 152 S CA -0.756 57.469 58.200 0.041 0.000 1.027 152 S CB 2.630 65.854 63.200 0.040 0.000 1.064 152 S HN 0.069 nan 8.310 nan 0.000 0.525 153 V N 2.453 122.320 119.914 -0.079 0.000 2.398 153 V HA 0.549 4.670 4.120 0.002 0.000 0.286 153 V C 0.063 176.052 176.094 -0.176 0.000 1.026 153 V CA -0.654 61.575 62.300 -0.118 0.000 0.868 153 V CB 1.273 32.881 31.823 -0.358 0.000 0.982 153 V HN 0.892 nan 8.190 nan 0.000 0.443 154 R N 4.352 124.803 120.500 -0.082 0.000 2.711 154 R HA 0.733 5.074 4.340 0.002 0.000 0.284 154 R C -1.266 174.847 176.300 -0.312 0.000 0.968 154 R CA -0.728 55.158 56.100 -0.358 0.000 0.924 154 R CB 2.441 32.332 30.300 -0.682 0.000 1.162 154 R HN 0.578 nan 8.270 nan 0.000 0.465 155 I N 1.916 122.215 120.570 -0.451 0.000 2.406 155 I HA 0.379 4.550 4.170 0.002 0.000 0.290 155 I C -1.095 174.855 176.117 -0.279 0.000 0.999 155 I CA -0.575 60.616 61.300 -0.181 0.000 1.124 155 I CB 1.277 39.236 38.000 -0.069 0.000 1.289 155 I HN 0.389 nan 8.210 nan 0.000 0.441 156 W N 3.834 125.140 121.300 0.010 0.000 2.761 156 W HA 0.383 5.043 4.660 -0.001 0.000 0.340 156 W C -0.401 176.120 176.519 0.003 0.000 1.072 156 W CA -0.632 56.705 57.345 -0.014 0.000 1.215 156 W CB 0.940 30.379 29.460 -0.035 0.000 1.420 156 W HN 0.323 nan 8.180 nan 0.000 0.519 157 D N 0.957 121.494 120.400 0.229 0.000 2.317 157 D HA 0.185 4.826 4.640 0.002 0.000 0.252 157 D C 0.760 177.143 176.300 0.139 0.000 1.174 157 D CA -0.012 54.075 54.000 0.145 0.000 0.866 157 D CB 1.623 42.480 40.800 0.095 0.000 1.127 157 D HN 0.179 nan 8.370 nan 0.000 0.467 158 V N 4.662 124.652 119.914 0.127 0.000 2.343 158 V HA -0.200 3.921 4.120 0.002 0.000 0.247 158 V C 2.349 178.494 176.094 0.086 0.000 1.051 158 V CA 1.619 63.991 62.300 0.120 0.000 1.036 158 V CB -0.506 31.441 31.823 0.207 0.000 0.654 158 V HN 0.657 nan 8.190 nan 0.000 0.451 159 K N 0.333 120.779 120.400 0.076 0.000 2.025 159 K HA -0.183 4.138 4.320 0.002 0.000 0.207 159 K C 2.140 178.762 176.600 0.038 0.000 1.049 159 K CA 2.019 58.337 56.287 0.051 0.000 0.933 159 K CB -0.174 32.352 32.500 0.044 0.000 0.714 159 K HN 0.667 nan 8.250 nan 0.000 0.438 160 T N -4.172 110.409 114.554 0.045 0.000 3.037 160 T HA 0.205 4.556 4.350 0.002 0.000 0.251 160 T C 1.328 176.054 174.700 0.043 0.000 1.079 160 T CA 0.554 62.676 62.100 0.037 0.000 1.067 160 T CB 0.517 69.408 68.868 0.039 0.000 0.948 160 T HN 0.385 nan 8.240 nan 0.000 0.496 161 G N 2.578 111.416 108.800 0.063 0.000 2.184 161 G HA2 -0.310 3.651 3.960 0.002 0.000 0.264 161 G HA3 -0.310 3.651 3.960 0.002 0.000 0.264 161 G C 0.029 175.046 174.900 0.194 0.000 0.975 161 G CA 0.519 45.663 45.100 0.075 0.000 0.642 161 G HN 1.019 nan 8.290 nan 0.000 0.536 162 K N -0.248 120.253 120.400 0.169 0.000 2.185 162 K HA 0.527 4.848 4.320 0.002 0.000 0.271 162 K C 0.374 177.083 176.600 0.181 0.000 1.013 162 K CA -0.356 56.029 56.287 0.164 0.000 0.943 162 K CB 1.353 33.892 32.500 0.065 0.000 0.998 162 K HN 0.340 nan 8.250 nan 0.000 0.468 163 C N 5.557 124.872 119.300 0.025 0.000 2.624 163 C HA 0.182 4.643 4.460 0.002 0.000 0.397 163 C C 1.664 176.486 174.990 -0.280 0.000 1.331 163 C CA -0.620 58.139 59.018 -0.433 0.000 1.716 163 C CB -1.695 25.544 27.740 -0.834 0.000 2.452 163 C HN 0.950 nan 8.230 nan 0.000 0.586 164 L N 3.872 124.945 121.223 -0.249 0.000 2.127 164 L HA 0.184 4.525 4.340 0.002 0.000 0.203 164 L C 1.078 177.834 176.870 -0.190 0.000 1.080 164 L CA 1.115 55.861 54.840 -0.156 0.000 0.768 164 L CB -0.366 41.646 42.059 -0.078 0.000 0.924 164 L HN 0.618 nan 8.230 nan 0.000 0.444 165 K N -0.765 119.472 120.400 -0.272 0.000 2.498 165 K HA 0.411 4.732 4.320 0.002 0.000 0.254 165 K C -1.197 175.194 176.600 -0.348 0.000 0.933 165 K CA -0.401 55.735 56.287 -0.250 0.000 0.806 165 K CB 2.551 34.938 32.500 -0.188 0.000 1.301 165 K HN -0.276 nan 8.250 nan 0.000 0.432 166 T N 2.902 117.278 114.554 -0.296 0.000 2.786 166 T HA 0.420 4.771 4.350 0.002 0.000 0.283 166 T C -0.517 174.034 174.700 -0.249 0.000 0.992 166 T CA -0.683 61.237 62.100 -0.300 0.000 0.954 166 T CB 0.369 69.078 68.868 -0.265 0.000 0.934 166 T HN 0.248 nan 8.240 nan 0.000 0.440 167 L N 5.732 126.771 121.223 -0.308 0.000 2.272 167 L HA 0.407 4.748 4.340 0.002 0.000 0.289 167 L C -1.931 174.781 176.870 -0.263 0.000 1.032 167 L CA -2.330 52.292 54.840 -0.363 0.000 0.810 167 L CB 1.189 42.797 42.059 -0.750 0.000 1.205 167 L HN 0.350 nan 8.230 nan 0.000 0.422 168 P HA 0.107 nan 4.420 nan 0.000 0.244 168 P C 0.337 177.610 177.300 -0.044 0.000 1.769 168 P CA -0.120 62.937 63.100 -0.071 0.000 1.102 168 P CB 1.068 32.749 31.700 -0.033 0.000 1.937 169 A N 2.401 125.158 122.820 -0.105 0.000 1.975 169 A HA 0.041 4.362 4.320 0.002 0.000 0.215 169 A C 0.852 178.256 177.584 -0.300 0.000 1.170 169 A CA 1.046 53.014 52.037 -0.116 0.000 0.656 169 A CB -0.323 18.519 19.000 -0.263 0.000 0.821 169 A HN 0.480 nan 8.150 nan 0.000 0.449 170 H N -2.239 116.871 119.070 0.067 0.000 2.966 170 H HA 0.344 4.901 4.556 0.002 0.000 0.330 170 H C -0.299 175.024 175.328 -0.008 0.000 1.292 170 H CA 0.142 56.207 56.048 0.027 0.000 1.127 170 H CB 1.320 31.074 29.762 -0.012 0.000 1.863 170 H HN 0.202 nan 8.280 nan 0.000 0.543 171 S N -0.009 115.763 115.700 0.120 0.000 2.601 171 S HA 0.287 4.758 4.470 0.002 0.000 0.244 171 S C -0.171 174.435 174.600 0.009 0.000 1.001 171 S CA -0.346 57.880 58.200 0.043 0.000 0.984 171 S CB 0.305 63.522 63.200 0.028 0.000 0.842 171 S HN 0.466 nan 8.310 nan 0.000 0.474 172 D N 0.685 121.078 120.400 -0.012 0.000 2.671 172 D HA 0.379 5.020 4.640 0.002 0.000 0.273 172 D C -3.262 172.900 176.300 -0.230 0.000 1.264 172 D CA -1.444 52.501 54.000 -0.092 0.000 0.788 172 D CB 1.635 42.409 40.800 -0.044 0.000 1.324 172 D HN -0.128 nan 8.370 nan 0.000 0.424 173 P HA -0.017 nan 4.420 nan 0.000 0.264 173 P C -0.311 176.561 177.300 -0.715 0.000 1.179 173 P CA 0.004 62.639 63.100 -0.775 0.000 0.763 173 P CB 0.479 31.183 31.700 -1.660 0.000 0.806 174 V N 3.237 122.855 119.914 -0.493 0.000 2.408 174 V HA 0.046 4.167 4.120 0.002 0.000 0.267 174 V C 1.475 177.345 176.094 -0.373 0.000 1.047 174 V CA 0.609 62.683 62.300 -0.376 0.000 0.937 174 V CB 0.474 32.227 31.823 -0.118 0.000 0.999 174 V HN 0.681 nan 8.190 nan 0.000 0.472 175 S N 3.278 118.737 115.700 -0.402 0.000 2.486 175 S HA 0.483 4.954 4.470 0.002 0.000 0.220 175 S C 0.652 175.310 174.600 0.096 0.000 1.011 175 S CA 0.370 58.438 58.200 -0.220 0.000 0.921 175 S CB 0.386 63.411 63.200 -0.291 0.000 0.785 175 S HN 1.133 nan 8.310 nan 0.000 0.517 176 A N 0.761 123.561 122.820 -0.032 0.000 2.604 176 A HA 0.709 5.030 4.320 0.002 0.000 0.295 176 A C -1.091 176.473 177.584 -0.035 0.000 1.067 176 A CA -0.509 51.506 52.037 -0.036 0.000 0.683 176 A CB 1.560 20.403 19.000 -0.262 0.000 1.281 176 A HN 1.079 nan 8.150 nan 0.000 0.407 177 V N -0.538 119.395 119.914 0.030 0.000 2.851 177 V HA 0.903 5.024 4.120 0.002 0.000 0.307 177 V C -1.030 175.153 176.094 0.149 0.000 1.129 177 V CA -0.534 61.790 62.300 0.041 0.000 0.932 177 V CB 1.421 33.260 31.823 0.027 0.000 1.024 177 V HN 1.530 nan 8.190 nan 0.000 0.426 178 H N 2.949 122.012 119.070 -0.012 0.000 3.038 178 H HA 0.727 5.284 4.556 0.002 0.000 0.362 178 H C -1.949 173.501 175.328 0.204 0.000 1.167 178 H CA -0.929 55.207 56.048 0.147 0.000 1.197 178 H CB 1.831 31.696 29.762 0.172 0.000 1.840 178 H HN 0.671 nan 8.280 nan 0.000 0.540 179 F N 3.214 123.122 119.950 -0.070 0.000 2.379 179 F HA 0.221 4.749 4.527 0.001 0.000 0.332 179 F C 1.189 176.777 175.800 -0.354 0.000 1.096 179 F CA -0.382 57.567 58.000 -0.085 0.000 1.105 179 F CB 0.729 39.703 39.000 -0.043 0.000 1.189 179 F HN 0.673 nan 8.300 nan 0.000 0.515 180 N N 1.784 120.294 118.700 -0.316 0.000 2.322 180 N HA 0.110 4.851 4.740 0.002 0.000 0.270 180 N C 0.898 176.254 175.510 -0.255 0.000 1.286 180 N CA -0.399 52.228 53.050 -0.704 0.000 0.948 180 N CB 0.220 37.952 38.487 -1.259 0.000 1.164 180 N HN 0.656 nan 8.380 nan 0.000 0.551 181 R N -1.103 119.269 120.500 -0.214 0.000 2.148 181 R HA -0.110 4.231 4.340 0.002 0.000 0.227 181 R C 0.279 176.538 176.300 -0.068 0.000 1.103 181 R CA 1.749 57.797 56.100 -0.086 0.000 0.983 181 R CB -0.195 30.070 30.300 -0.058 0.000 0.874 181 R HN 0.799 nan 8.270 nan 0.000 0.451 182 D N -2.106 118.244 120.400 -0.083 0.000 2.349 182 D HA 0.100 4.741 4.640 0.002 0.000 0.214 182 D C 1.026 177.300 176.300 -0.045 0.000 1.063 182 D CA 0.682 54.650 54.000 -0.053 0.000 0.847 182 D CB 0.471 41.245 40.800 -0.042 0.000 0.933 182 D HN 0.275 nan 8.370 nan 0.000 0.513 183 G N 0.413 109.191 108.800 -0.036 0.000 2.179 183 G HA2 -0.376 3.585 3.960 0.002 0.000 0.260 183 G HA3 -0.376 3.585 3.960 0.002 0.000 0.260 183 G C 1.215 176.199 174.900 0.140 0.000 0.977 183 G CA 0.922 46.026 45.100 0.007 0.000 0.641 183 G HN 0.710 nan 8.290 nan 0.000 0.533 184 S N -0.854 114.889 115.700 0.072 0.000 2.496 184 S HA 0.519 4.990 4.470 0.002 0.000 0.224 184 S C 0.886 175.558 174.600 0.121 0.000 0.996 184 S CA 0.736 58.987 58.200 0.085 0.000 0.927 184 S CB 0.200 63.422 63.200 0.037 0.000 0.774 184 S HN 0.653 nan 8.310 nan 0.000 0.524 185 L N 0.821 122.106 121.223 0.104 0.000 2.370 185 L HA 0.659 5.000 4.340 0.002 0.000 0.266 185 L C -0.983 175.990 176.870 0.170 0.000 1.002 185 L CA -0.977 53.935 54.840 0.121 0.000 0.818 185 L CB 2.079 44.166 42.059 0.046 0.000 1.325 185 L HN 0.097 nan 8.230 nan 0.000 0.418 186 I N 1.935 122.615 120.570 0.184 0.000 2.509 186 I HA 0.441 4.612 4.170 0.002 0.000 0.293 186 I C -0.637 175.639 176.117 0.265 0.000 1.020 186 I CA -0.823 60.528 61.300 0.086 0.000 1.088 186 I CB 2.452 40.348 38.000 -0.174 0.000 1.267 186 I HN 0.206 nan 8.210 nan 0.000 0.430 187 V N 5.944 125.942 119.914 0.139 0.000 2.435 187 V HA 0.678 4.799 4.120 0.002 0.000 0.290 187 V C -0.103 175.995 176.094 0.007 0.000 1.030 187 V CA -0.013 62.225 62.300 -0.103 0.000 0.881 187 V CB 1.875 33.293 31.823 -0.675 0.000 0.983 187 V HN 0.879 nan 8.190 nan 0.000 0.445 188 S N 4.572 120.354 115.700 0.136 0.000 2.566 188 S HA 0.896 5.367 4.470 0.002 0.000 0.298 188 S C -0.488 174.142 174.600 0.050 0.000 1.083 188 S CA -0.265 58.029 58.200 0.156 0.000 0.978 188 S CB 1.952 65.403 63.200 0.418 0.000 1.073 188 S HN 1.331 nan 8.310 nan 0.000 0.491 189 S N 0.385 116.008 115.700 -0.128 0.000 2.599 189 S HA 0.869 5.340 4.470 0.002 0.000 0.287 189 S C -0.623 173.673 174.600 -0.507 0.000 1.105 189 S CA -0.687 57.355 58.200 -0.263 0.000 0.899 189 S CB 1.548 64.620 63.200 -0.214 0.000 1.100 189 S HN 1.220 nan 8.310 nan 0.000 0.482 190 S N -0.247 115.123 115.700 -0.550 0.000 2.579 190 S HA 0.473 4.944 4.470 0.002 0.000 0.272 190 S C -0.106 174.360 174.600 -0.223 0.000 1.141 190 S CA -0.798 57.063 58.200 -0.564 0.000 0.843 190 S CB 0.688 63.357 63.200 -0.884 0.000 1.122 190 S HN 0.757 nan 8.310 nan 0.000 0.468 191 Y N 0.819 120.935 120.300 -0.308 0.000 2.465 191 Y HA -0.154 4.398 4.550 0.002 0.000 0.289 191 Y C 2.046 177.845 175.900 -0.167 0.000 1.150 191 Y CA 0.864 58.825 58.100 -0.232 0.000 1.293 191 Y CB 0.018 38.310 38.460 -0.280 0.000 0.977 191 Y HN 0.778 nan 8.280 nan 0.000 0.556 192 D N -0.751 119.647 120.400 -0.003 0.000 2.378 192 D HA -0.043 4.598 4.640 0.002 0.000 0.222 192 D C 1.742 178.044 176.300 0.002 0.000 0.980 192 D CA 1.162 55.166 54.000 0.006 0.000 0.907 192 D CB -0.241 40.583 40.800 0.040 0.000 0.899 192 D HN 0.359 nan 8.370 nan 0.000 0.527 193 G N -0.505 108.287 108.800 -0.014 0.000 2.176 193 G HA2 -0.209 3.752 3.960 0.002 0.000 0.232 193 G HA3 -0.209 3.752 3.960 0.002 0.000 0.232 193 G C 0.024 174.905 174.900 -0.031 0.000 0.986 193 G CA 0.170 45.259 45.100 -0.019 0.000 0.643 193 G HN 0.395 nan 8.290 nan 0.000 0.522 194 L N 0.205 121.419 121.223 -0.015 0.000 2.334 194 L HA 0.712 5.053 4.340 0.002 0.000 0.275 194 L C 0.495 177.351 176.870 -0.023 0.000 1.036 194 L CA -1.028 53.812 54.840 -0.001 0.000 0.807 194 L CB 1.931 44.055 42.059 0.108 0.000 1.231 194 L HN 0.261 nan 8.230 nan 0.000 0.438 195 C N 3.177 122.419 119.300 -0.098 0.000 2.345 195 C HA 0.604 5.065 4.460 0.002 0.000 0.323 195 C C -0.104 174.805 174.990 -0.135 0.000 1.276 195 C CA -0.544 58.402 59.018 -0.120 0.000 1.543 195 C CB 0.796 28.378 27.740 -0.263 0.000 2.211 195 C HN 0.853 nan 8.230 nan 0.000 0.493 196 R N 5.276 125.731 120.500 -0.076 0.000 2.740 196 R HA 0.694 5.035 4.340 0.002 0.000 0.282 196 R C -0.963 175.105 176.300 -0.388 0.000 0.969 196 R CA -0.726 55.177 56.100 -0.329 0.000 0.918 196 R CB 1.654 31.651 30.300 -0.505 0.000 1.175 196 R HN 0.607 nan 8.270 nan 0.000 0.464 197 I N 2.204 122.467 120.570 -0.511 0.000 2.378 197 I HA 0.319 4.490 4.170 0.002 0.000 0.291 197 I C -0.800 175.061 176.117 -0.427 0.000 0.992 197 I CA -0.663 60.447 61.300 -0.316 0.000 1.154 197 I CB 1.197 39.075 38.000 -0.204 0.000 1.315 197 I HN 0.504 nan 8.210 nan 0.000 0.448 198 W N 3.649 124.931 121.300 -0.031 0.000 2.666 198 W HA 0.347 5.009 4.660 0.002 0.000 0.334 198 W C -0.036 176.486 176.519 0.005 0.000 1.051 198 W CA -0.624 56.704 57.345 -0.028 0.000 1.224 198 W CB 0.922 30.348 29.460 -0.056 0.000 1.405 198 W HN 0.411 nan 8.180 nan 0.000 0.513 199 D N 0.890 121.432 120.400 0.238 0.000 2.317 199 D HA 0.152 4.793 4.640 0.002 0.000 0.252 199 D C 1.086 177.490 176.300 0.174 0.000 1.174 199 D CA 0.405 54.505 54.000 0.166 0.000 0.866 199 D CB 1.342 42.210 40.800 0.113 0.000 1.127 199 D HN 0.320 nan 8.370 nan 0.000 0.467 200 T N 2.871 117.528 114.554 0.170 0.000 2.652 200 T HA -0.193 4.158 4.350 0.002 0.000 0.267 200 T C 1.843 176.616 174.700 0.121 0.000 1.039 200 T CA 1.571 63.778 62.100 0.178 0.000 1.153 200 T CB -0.286 68.753 68.868 0.284 0.000 0.863 200 T HN 0.579 nan 8.240 nan 0.000 0.428 201 A N 1.543 124.424 122.820 0.101 0.000 1.930 201 A HA -0.065 4.256 4.320 0.002 0.000 0.217 201 A C 2.505 180.120 177.584 0.051 0.000 1.175 201 A CA 2.055 54.133 52.037 0.067 0.000 0.627 201 A CB -0.571 18.461 19.000 0.054 0.000 0.815 201 A HN 0.605 nan 8.150 nan 0.000 0.443 202 S N -2.791 112.946 115.700 0.062 0.000 2.503 202 S HA 0.394 4.865 4.470 0.002 0.000 0.215 202 S C 1.483 176.118 174.600 0.058 0.000 1.003 202 S CA 1.125 59.356 58.200 0.051 0.000 0.910 202 S CB -0.025 63.207 63.200 0.053 0.000 0.790 202 S HN 1.897 nan 8.310 nan 0.000 0.514 203 G N 1.128 109.978 108.800 0.083 0.000 2.155 203 G HA2 -0.225 3.736 3.960 0.002 0.000 0.257 203 G HA3 -0.225 3.736 3.960 0.002 0.000 0.257 203 G C -0.128 174.915 174.900 0.238 0.000 0.983 203 G CA 0.225 45.380 45.100 0.090 0.000 0.676 203 G HN 0.534 nan 8.290 nan 0.000 0.528 204 Q N -0.437 119.495 119.800 0.220 0.000 2.259 204 Q HA 0.431 4.772 4.340 0.002 0.000 0.249 204 Q C 0.624 176.745 176.000 0.201 0.000 0.914 204 Q CA -0.565 55.359 55.803 0.201 0.000 0.904 204 Q CB 1.534 30.323 28.738 0.086 0.000 1.213 204 Q HN 0.464 nan 8.270 nan 0.000 0.428 205 C N 4.669 123.959 119.300 -0.016 0.000 2.555 205 C HA 0.252 4.713 4.460 0.002 0.000 0.385 205 C C 1.633 176.443 174.990 -0.300 0.000 1.296 205 C CA -0.335 58.362 59.018 -0.535 0.000 1.757 205 C CB -1.334 25.869 27.740 -0.894 0.000 2.445 205 C HN 0.852 nan 8.230 nan 0.000 0.571 206 L N 3.265 124.331 121.223 -0.262 0.000 2.416 206 L HA 0.241 4.582 4.340 0.002 0.000 0.216 206 L C 0.622 177.410 176.870 -0.136 0.000 1.098 206 L CA 0.674 55.436 54.840 -0.131 0.000 0.840 206 L CB -0.383 41.653 42.059 -0.039 0.000 0.981 206 L HN 0.568 nan 8.230 nan 0.000 0.462 207 K N -0.335 119.929 120.400 -0.226 0.000 2.569 207 K HA 0.333 4.654 4.320 0.002 0.000 0.259 207 K C -1.327 175.115 176.600 -0.262 0.000 0.932 207 K CA -0.150 56.036 56.287 -0.167 0.000 0.833 207 K CB 1.800 34.273 32.500 -0.045 0.000 1.340 207 K HN -0.280 nan 8.250 nan 0.000 0.429 208 T N 4.363 118.789 114.554 -0.213 0.000 2.786 208 T HA 0.501 4.852 4.350 0.002 0.000 0.283 208 T C -0.607 173.977 174.700 -0.194 0.000 0.992 208 T CA -0.634 61.332 62.100 -0.223 0.000 0.954 208 T CB 0.396 69.145 68.868 -0.198 0.000 0.934 208 T HN 0.360 nan 8.240 nan 0.000 0.440 209 L N 5.151 126.219 121.223 -0.258 0.000 2.289 209 L HA 0.677 5.018 4.340 0.002 0.000 0.285 209 L C 0.130 176.815 176.870 -0.309 0.000 1.049 209 L CA -0.922 53.693 54.840 -0.376 0.000 0.804 209 L CB 0.825 42.468 42.059 -0.694 0.000 1.195 209 L HN 0.618 nan 8.230 nan 0.000 0.428 210 I N -1.147 119.285 120.570 -0.231 0.000 2.785 210 I HA 0.617 4.788 4.170 0.002 0.000 0.302 210 I C -1.263 174.840 176.117 -0.023 0.000 1.069 210 I CA -0.666 60.569 61.300 -0.108 0.000 1.045 210 I CB 2.582 40.550 38.000 -0.053 0.000 1.236 210 I HN 0.458 nan 8.210 nan 0.000 0.429 211 D N 3.454 123.861 120.400 0.012 0.000 2.629 211 D HA 0.190 4.831 4.640 0.002 0.000 0.250 211 D C -0.043 176.282 176.300 0.042 0.000 1.126 211 D CA -0.275 53.769 54.000 0.073 0.000 0.852 211 D CB 2.215 43.069 40.800 0.091 0.000 1.335 211 D HN 0.604 nan 8.370 nan 0.000 0.518 212 D N 2.106 122.534 120.400 0.046 0.000 2.221 212 D HA -0.143 4.498 4.640 0.002 0.000 0.204 212 D C 0.630 176.940 176.300 0.017 0.000 0.982 212 D CA 1.071 55.087 54.000 0.026 0.000 0.857 212 D CB 0.353 41.168 40.800 0.026 0.000 0.934 212 D HN 0.464 nan 8.370 nan 0.000 0.475 213 D N -0.171 120.241 120.400 0.020 0.000 2.350 213 D HA -0.030 4.611 4.640 0.002 0.000 0.213 213 D C 0.325 176.627 176.300 0.003 0.000 1.031 213 D CA -0.032 53.973 54.000 0.009 0.000 0.861 213 D CB -0.293 40.513 40.800 0.010 0.000 0.926 213 D HN 0.169 nan 8.370 nan 0.000 0.520 214 N N 0.884 119.588 118.700 0.008 0.000 2.725 214 N HA -0.110 4.631 4.740 0.002 0.000 0.251 214 N C -2.299 173.205 175.510 -0.010 0.000 1.031 214 N CA -0.294 52.755 53.050 -0.002 0.000 0.720 214 N CB -0.105 38.377 38.487 -0.008 0.000 0.930 214 N HN 0.171 nan 8.380 nan 0.000 0.543 215 P HA 0.204 nan 4.420 nan 0.000 0.271 215 P C -2.597 174.694 177.300 -0.016 0.000 1.216 215 P CA -0.718 62.373 63.100 -0.015 0.000 0.776 215 P CB 0.117 31.817 31.700 0.000 0.000 0.881 216 P HA -0.019 nan 4.420 nan 0.000 0.262 216 P C -0.420 176.904 177.300 0.040 0.000 1.182 216 P CA 0.371 63.464 63.100 -0.011 0.000 0.761 216 P CB 0.178 31.801 31.700 -0.129 0.000 0.795 217 V N 3.267 123.208 119.914 0.045 0.000 2.385 217 V HA 0.105 4.226 4.120 0.002 0.000 0.269 217 V C 1.314 177.441 176.094 0.055 0.000 1.043 217 V CA 0.367 62.682 62.300 0.024 0.000 0.906 217 V CB 0.643 32.436 31.823 -0.050 0.000 0.995 217 V HN 0.665 nan 8.190 nan 0.000 0.467 218 S N 3.618 119.387 115.700 0.116 0.000 2.511 218 S HA 0.330 4.801 4.470 0.002 0.000 0.214 218 S C -0.150 174.567 174.600 0.196 0.000 0.997 218 S CA -0.098 58.208 58.200 0.176 0.000 0.908 218 S CB 0.147 63.477 63.200 0.217 0.000 0.803 218 S HN 0.621 nan 8.310 nan 0.000 0.504 219 F N -0.068 119.870 119.950 -0.020 0.000 2.688 219 F HA 0.659 5.187 4.527 0.002 0.000 0.308 219 F C -1.779 174.005 175.800 -0.027 0.000 1.117 219 F CA -0.868 57.100 58.000 -0.055 0.000 0.976 219 F CB 1.602 40.558 39.000 -0.074 0.000 1.291 219 F HN -0.061 nan 8.300 nan 0.000 0.439 220 V N 5.260 124.459 119.914 -1.192 0.000 3.120 220 V HA 0.782 4.903 4.120 0.002 0.000 0.303 220 V C -1.965 173.537 176.094 -0.987 0.000 1.238 220 V CA -0.463 61.341 62.300 -0.827 0.000 1.008 220 V CB 2.438 34.022 31.823 -0.398 0.000 1.064 220 V HN 1.023 nan 8.190 nan 0.000 0.434 221 K N 3.600 123.740 120.400 -0.434 0.000 2.568 221 K HA 0.531 4.852 4.320 0.002 0.000 0.273 221 K C -1.757 174.932 176.600 0.149 0.000 0.951 221 K CA -0.758 55.436 56.287 -0.155 0.000 0.854 221 K CB 1.538 33.954 32.500 -0.141 0.000 1.424 221 K HN 0.344 nan 8.250 nan 0.000 0.427 222 F N 1.964 122.221 119.950 0.511 0.000 2.506 222 F HA 0.119 4.647 4.527 0.002 0.000 0.351 222 F C 1.255 177.205 175.800 0.250 0.000 1.136 222 F CA 0.400 58.620 58.000 0.366 0.000 1.298 222 F CB 1.088 40.253 39.000 0.275 0.000 1.145 222 F HN 0.653 nan 8.300 nan 0.000 0.593 223 S N 2.637 118.474 115.700 0.228 0.000 2.584 223 S HA 0.164 4.635 4.470 0.002 0.000 0.270 223 S C -1.888 172.613 174.600 -0.164 0.000 1.346 223 S CA -1.049 56.825 58.200 -0.543 0.000 1.018 223 S CB 0.915 63.895 63.200 -0.368 0.000 0.899 223 S HN 0.390 nan 8.310 nan 0.000 0.542 224 P HA -0.177 nan 4.420 nan 0.000 0.216 224 P C 1.025 178.322 177.300 -0.005 0.000 1.154 224 P CA 1.822 64.906 63.100 -0.026 0.000 0.865 224 P CB -0.376 31.315 31.700 -0.014 0.000 0.789 225 N N -1.851 116.835 118.700 -0.023 0.000 2.461 225 N HA 0.013 4.754 4.740 0.002 0.000 0.188 225 N C 1.251 176.746 175.510 -0.024 0.000 1.134 225 N CA 0.638 53.681 53.050 -0.011 0.000 0.878 225 N CB -0.588 37.901 38.487 0.002 0.000 0.972 225 N HN 0.083 nan 8.380 nan 0.000 0.456 226 G N 1.683 110.492 108.800 0.015 0.000 2.196 226 G HA2 -0.416 3.545 3.960 0.002 0.000 0.268 226 G HA3 -0.416 3.545 3.960 0.002 0.000 0.268 226 G C 0.784 175.769 174.900 0.142 0.000 0.975 226 G CA 0.890 46.014 45.100 0.041 0.000 0.648 226 G HN 0.545 nan 8.290 nan 0.000 0.538 227 K N -0.917 119.444 120.400 -0.065 0.000 2.228 227 K HA 0.229 4.550 4.320 0.002 0.000 0.202 227 K C 0.428 176.792 176.600 -0.393 0.000 1.051 227 K CA 0.632 56.692 56.287 -0.377 0.000 0.960 227 K CB 0.013 32.041 32.500 -0.787 0.000 0.743 227 K HN 0.472 nan 8.250 nan 0.000 0.458 228 Y N -0.003 120.532 120.300 0.392 0.000 2.598 228 Y HA 0.380 4.931 4.550 0.002 0.000 0.340 228 Y C -0.212 176.025 175.900 0.562 0.000 1.038 228 Y CA -1.895 56.482 58.100 0.460 0.000 1.100 228 Y CB 0.990 39.659 38.460 0.349 0.000 1.281 228 Y HN -0.094 nan 8.280 nan 0.000 0.488 229 I N 0.138 121.110 120.570 0.670 0.000 2.646 229 I HA 0.705 4.876 4.170 0.002 0.000 0.299 229 I C -1.621 174.784 176.117 0.480 0.000 1.036 229 I CA -1.118 60.408 61.300 0.377 0.000 1.074 229 I CB 1.870 39.861 38.000 -0.015 0.000 1.258 229 I HN 0.416 nan 8.210 nan 0.000 0.430 230 L N 5.151 126.623 121.223 0.416 0.000 2.298 230 L HA 0.908 5.249 4.340 0.002 0.000 0.284 230 L C -0.466 176.533 176.870 0.215 0.000 1.013 230 L CA -0.311 54.731 54.840 0.337 0.000 0.824 230 L CB 0.942 43.136 42.059 0.225 0.000 1.221 230 L HN 0.944 nan 8.230 nan 0.000 0.418 231 A N 4.510 127.470 122.820 0.235 0.000 2.343 231 A HA 0.910 5.231 4.320 0.002 0.000 0.316 231 A C -0.596 177.107 177.584 0.198 0.000 1.104 231 A CA -0.196 51.932 52.037 0.151 0.000 0.768 231 A CB 1.207 20.259 19.000 0.085 0.000 1.213 231 A HN 0.958 nan 8.150 nan 0.000 0.456 232 A N 2.144 125.093 122.820 0.215 0.000 2.301 232 A HA 0.782 5.103 4.320 0.002 0.000 0.312 232 A C 0.439 178.114 177.584 0.151 0.000 1.182 232 A CA 0.098 52.259 52.037 0.207 0.000 0.826 232 A CB 0.269 19.426 19.000 0.261 0.000 1.134 232 A HN 1.413 nan 8.150 nan 0.000 0.501 233 T N -0.184 114.445 114.554 0.124 0.000 2.932 233 T HA 0.561 4.912 4.350 0.002 0.000 0.289 233 T C 0.121 174.852 174.700 0.053 0.000 1.039 233 T CA -0.700 61.449 62.100 0.081 0.000 1.024 233 T CB 0.993 69.904 68.868 0.070 0.000 1.090 233 T HN 0.364 nan 8.240 nan 0.000 0.496 234 L N 1.980 123.214 121.223 0.018 0.000 2.922 234 L HA 0.230 4.571 4.340 0.002 0.000 0.244 234 L C 0.256 177.102 176.870 -0.041 0.000 1.324 234 L CA -0.083 54.745 54.840 -0.020 0.000 1.172 234 L CB -0.825 41.195 42.059 -0.065 0.000 1.545 234 L HN 0.772 nan 8.230 nan 0.000 0.438 235 D N -2.300 118.082 120.400 -0.029 0.000 2.720 235 D HA 0.025 4.666 4.640 0.002 0.000 0.285 235 D C 0.183 176.446 176.300 -0.062 0.000 1.359 235 D CA -0.613 53.363 54.000 -0.040 0.000 0.818 235 D CB -0.124 40.665 40.800 -0.019 0.000 1.108 235 D HN 0.035 nan 8.370 nan 0.000 0.474 236 N N 0.180 118.810 118.700 -0.117 0.000 2.747 236 N HA -0.152 4.589 4.740 0.002 0.000 0.249 236 N C -0.632 174.782 175.510 -0.160 0.000 1.107 236 N CA 1.599 54.487 53.050 -0.271 0.000 0.707 236 N CB -2.015 36.336 38.487 -0.228 0.000 1.054 236 N HN 0.708 nan 8.380 nan 0.000 0.555 237 T N -2.398 112.166 114.554 0.015 0.000 2.909 237 T HA 0.765 5.116 4.350 0.002 0.000 0.299 237 T C -0.284 174.513 174.700 0.162 0.000 1.073 237 T CA -0.870 61.306 62.100 0.128 0.000 0.999 237 T CB 2.677 71.574 68.868 0.049 0.000 1.098 237 T HN 0.122 nan 8.240 nan 0.000 0.477 238 L N 1.621 122.903 121.223 0.099 0.000 2.362 238 L HA 0.688 5.029 4.340 0.002 0.000 0.271 238 L C -0.346 176.581 176.870 0.095 0.000 1.002 238 L CA -0.888 53.992 54.840 0.066 0.000 0.818 238 L CB 2.124 44.101 42.059 -0.137 0.000 1.298 238 L HN 0.699 nan 8.230 nan 0.000 0.420 239 K N 3.193 123.692 120.400 0.165 0.000 2.422 239 K HA 0.535 4.856 4.320 0.002 0.000 0.251 239 K C -1.544 175.199 176.600 0.237 0.000 0.933 239 K CA -0.833 55.526 56.287 0.120 0.000 0.798 239 K CB 2.985 35.568 32.500 0.138 0.000 1.238 239 K HN 0.225 nan 8.250 nan 0.000 0.428 240 L N 2.862 124.150 121.223 0.108 0.000 2.272 240 L HA 0.483 4.824 4.340 0.002 0.000 0.289 240 L C -1.755 175.171 176.870 0.093 0.000 1.032 240 L CA -0.023 54.943 54.840 0.211 0.000 0.810 240 L CB 0.359 42.528 42.059 0.183 0.000 1.205 240 L HN 0.526 nan 8.230 nan 0.000 0.422 241 W N 3.510 124.939 121.300 0.215 0.000 2.632 241 W HA 0.334 4.995 4.660 0.002 0.000 0.328 241 W C -0.266 176.469 176.519 0.361 0.000 1.044 241 W CA -0.522 56.955 57.345 0.220 0.000 1.225 241 W CB 1.294 30.869 29.460 0.191 0.000 1.396 241 W HN 0.424 nan 8.180 nan 0.000 0.499 242 D N 2.731 123.437 120.400 0.510 0.000 2.402 242 D HA -0.028 4.613 4.640 0.002 0.000 0.235 242 D C 0.759 177.214 176.300 0.260 0.000 1.226 242 D CA -0.195 54.018 54.000 0.355 0.000 0.918 242 D CB 0.369 41.313 40.800 0.240 0.000 1.043 242 D HN 0.468 nan 8.370 nan 0.000 0.506 243 Y N 1.714 122.181 120.300 0.279 0.000 2.352 243 Y HA -0.030 4.521 4.550 0.002 0.000 0.292 243 Y C 2.004 177.972 175.900 0.112 0.000 1.136 243 Y CA 0.323 58.527 58.100 0.172 0.000 1.227 243 Y CB -0.514 38.004 38.460 0.096 0.000 0.991 243 Y HN 0.156 nan 8.280 nan 0.000 0.545 244 S N 0.496 116.009 115.700 -0.312 0.000 2.383 244 S HA -0.112 4.359 4.470 0.002 0.000 0.227 244 S C 1.668 176.255 174.600 -0.020 0.000 1.026 244 S CA 1.502 59.620 58.200 -0.136 0.000 0.981 244 S CB -0.198 62.850 63.200 -0.253 0.000 0.818 244 S HN 0.504 nan 8.310 nan 0.000 0.472 245 K N 0.156 120.558 120.400 0.002 0.000 2.379 245 K HA 0.183 4.504 4.320 0.002 0.000 0.194 245 K C 1.045 177.714 176.600 0.114 0.000 1.031 245 K CA 0.421 56.739 56.287 0.051 0.000 1.037 245 K CB 0.157 32.688 32.500 0.051 0.000 0.824 245 K HN 0.376 nan 8.250 nan 0.000 0.516 246 G N 2.899 111.807 108.800 0.180 0.000 2.273 246 G HA2 -0.316 3.645 3.960 0.002 0.000 0.280 246 G HA3 -0.316 3.645 3.960 0.002 0.000 0.280 246 G C -0.309 174.843 174.900 0.421 0.000 1.047 246 G CA 0.496 45.762 45.100 0.277 0.000 0.869 246 G HN 0.285 nan 8.290 nan 0.000 0.502 247 K N -0.234 120.393 120.400 0.379 0.000 2.358 247 K HA 0.526 4.847 4.320 0.002 0.000 0.260 247 K C 0.330 176.879 176.600 -0.085 0.000 0.956 247 K CA -0.811 55.567 56.287 0.152 0.000 0.834 247 K CB 1.072 33.615 32.500 0.071 0.000 1.102 247 K HN 0.314 nan 8.250 nan 0.000 0.431 248 C N 6.596 125.461 119.300 -0.726 0.000 2.482 248 C HA 0.301 4.762 4.460 0.002 0.000 0.378 248 C C 1.276 175.947 174.990 -0.533 0.000 1.284 248 C CA -0.496 57.813 59.018 -1.180 0.000 1.826 248 C CB -1.229 25.522 27.740 -1.648 0.000 2.473 248 C HN 1.025 nan 8.230 nan 0.000 0.562 249 L N 4.220 125.213 121.223 -0.384 0.000 2.316 249 L HA 0.307 4.648 4.340 0.002 0.000 0.207 249 L C 0.835 177.545 176.870 -0.267 0.000 1.070 249 L CA 0.746 55.441 54.840 -0.240 0.000 0.820 249 L CB -0.358 41.605 42.059 -0.161 0.000 0.992 249 L HN 0.555 nan 8.230 nan 0.000 0.466 250 K N 0.686 120.890 120.400 -0.327 0.000 2.502 250 K HA 0.456 4.777 4.320 0.002 0.000 0.257 250 K C -0.798 175.461 176.600 -0.569 0.000 0.938 250 K CA -0.280 55.736 56.287 -0.452 0.000 0.819 250 K CB 2.346 34.555 32.500 -0.484 0.000 1.333 250 K HN -0.086 nan 8.250 nan 0.000 0.434 251 T N -0.877 113.283 114.554 -0.657 0.000 2.841 251 T HA 0.617 4.968 4.350 0.002 0.000 0.285 251 T C -0.810 173.430 174.700 -0.766 0.000 0.991 251 T CA -0.668 61.103 62.100 -0.548 0.000 0.966 251 T CB 0.310 69.004 68.868 -0.291 0.000 0.962 251 T HN 0.323 nan 8.240 nan 0.000 0.438 252 Y N 2.254 122.324 120.300 -0.383 0.000 2.331 252 Y HA 0.612 5.163 4.550 0.002 0.000 0.338 252 Y C 1.235 176.911 175.900 -0.373 0.000 0.992 252 Y CA -0.664 57.017 58.100 -0.698 0.000 1.121 252 Y CB 1.854 39.375 38.460 -1.566 0.000 1.184 252 Y HN 1.016 nan 8.280 nan 0.000 0.469 253 T N -1.648 112.967 114.554 0.102 0.000 2.864 253 T HA 0.734 5.085 4.350 0.002 0.000 0.289 253 T C 0.654 175.694 174.700 0.566 0.000 1.082 253 T CA -0.399 61.888 62.100 0.311 0.000 1.009 253 T CB 1.727 70.685 68.868 0.150 0.000 1.234 253 T HN 1.054 nan 8.240 nan 0.000 0.526 254 G N 0.519 109.549 108.800 0.384 0.000 2.238 254 G HA2 -0.114 3.847 3.960 0.002 0.000 0.217 254 G HA3 -0.114 3.847 3.960 0.002 0.000 0.217 254 G C 0.192 175.168 174.900 0.127 0.000 0.996 254 G CA 0.259 45.539 45.100 0.299 0.000 0.632 254 G HN 1.407 nan 8.290 nan 0.000 0.503 255 H N 0.375 119.285 119.070 -0.266 0.000 2.497 255 H HA 0.839 5.396 4.556 0.001 0.000 0.348 255 H C -0.505 174.671 175.328 -0.254 0.000 1.335 255 H CA -0.494 55.076 56.048 -0.796 0.000 1.395 255 H CB 0.725 29.902 29.762 -0.974 0.000 1.658 255 H HN -0.010 nan 8.280 nan 0.000 0.613 256 K N 1.052 121.261 120.400 -0.319 0.000 2.307 256 K HA 0.273 4.594 4.320 0.002 0.000 0.263 256 K C -0.692 175.791 176.600 -0.196 0.000 0.973 256 K CA -0.423 55.728 56.287 -0.226 0.000 0.846 256 K CB 0.777 33.242 32.500 -0.057 0.000 1.100 256 K HN 0.861 nan 8.250 nan 0.000 0.438 257 N N 2.703 121.263 118.700 -0.233 0.000 2.793 257 N HA 0.098 4.839 4.740 0.002 0.000 0.251 257 N C -0.677 174.794 175.510 -0.064 0.000 1.308 257 N CA 0.161 53.162 53.050 -0.082 0.000 0.781 257 N CB 0.782 39.246 38.487 -0.038 0.000 1.439 257 N HN 0.492 nan 8.380 nan 0.000 0.562 258 E N 1.077 121.257 120.200 -0.034 0.000 2.639 258 E HA 0.155 4.506 4.350 0.002 0.000 0.225 258 E C 0.507 177.053 176.600 -0.091 0.000 0.921 258 E CA 0.190 56.553 56.400 -0.061 0.000 1.184 258 E CB 0.857 30.519 29.700 -0.064 0.000 1.160 258 E HN 0.410 nan 8.360 nan 0.000 0.547 259 K N -0.687 119.663 120.400 -0.083 0.000 2.493 259 K HA 0.193 4.514 4.320 0.002 0.000 0.201 259 K C -0.248 176.139 176.600 -0.355 0.000 1.355 259 K CA 0.289 56.414 56.287 -0.271 0.000 0.953 259 K CB 0.913 33.180 32.500 -0.389 0.000 1.316 259 K HN -0.109 nan 8.250 nan 0.000 0.522 260 Y N -0.177 120.163 120.300 0.066 0.000 2.549 260 Y HA 0.276 4.827 4.550 0.001 0.000 0.339 260 Y C -0.217 175.777 175.900 0.156 0.000 1.053 260 Y CA -1.427 56.748 58.100 0.126 0.000 1.105 260 Y CB 1.327 39.844 38.460 0.096 0.000 1.258 260 Y HN -0.114 nan 8.280 nan 0.000 0.478 261 C N 4.343 123.886 119.300 0.405 0.000 2.311 261 C HA 0.386 4.847 4.460 0.002 0.000 0.357 261 C C 0.292 175.340 174.990 0.097 0.000 1.086 261 C CA -0.761 58.433 59.018 0.295 0.000 1.486 261 C CB -2.628 25.395 27.740 0.472 0.000 1.974 261 C HN 0.423 nan 8.230 nan 0.000 0.508 262 I N 3.180 123.785 120.570 0.059 0.000 2.359 262 I HA 0.345 4.516 4.170 0.002 0.000 0.294 262 I C 0.052 176.009 176.117 -0.266 0.000 0.987 262 I CA -0.271 61.021 61.300 -0.014 0.000 1.225 262 I CB 0.933 38.975 38.000 0.070 0.000 1.366 262 I HN 0.398 nan 8.210 nan 0.000 0.466 263 F N 4.334 124.073 119.950 -0.352 0.000 2.429 263 F HA 0.489 5.016 4.527 0.001 0.000 0.348 263 F C 0.772 176.110 175.800 -0.769 0.000 1.109 263 F CA 0.078 57.561 58.000 -0.862 0.000 1.232 263 F CB 0.895 39.625 39.000 -0.450 0.000 1.157 263 F HN 0.456 nan 8.300 nan 0.000 0.564 264 A N 2.887 125.126 122.820 -0.969 0.000 2.435 264 A HA 0.836 5.157 4.320 0.002 0.000 0.296 264 A C -1.288 176.251 177.584 -0.074 0.000 1.147 264 A CA -0.843 51.004 52.037 -0.318 0.000 0.775 264 A CB 1.496 20.388 19.000 -0.179 0.000 1.340 264 A HN 0.816 nan 8.150 nan 0.000 0.427 265 N N -1.249 117.441 118.700 -0.017 0.000 2.396 265 N HA 0.597 5.338 4.740 0.002 0.000 0.275 265 N C -1.675 173.832 175.510 -0.005 0.000 1.218 265 N CA -0.410 52.703 53.050 0.106 0.000 0.812 265 N CB 1.378 39.953 38.487 0.146 0.000 1.592 265 N HN 0.462 nan 8.380 nan 0.000 0.480 266 F N 0.430 120.484 119.950 0.173 0.000 2.404 266 F HA 0.455 4.983 4.527 0.002 0.000 0.345 266 F C 0.853 176.756 175.800 0.172 0.000 1.110 266 F CA -0.443 57.654 58.000 0.161 0.000 1.130 266 F CB 1.522 40.626 39.000 0.174 0.000 1.129 266 F HN 0.239 nan 8.300 nan 0.000 0.500 267 S N 2.842 118.740 115.700 0.331 0.000 2.438 267 S HA 0.506 4.977 4.470 0.002 0.000 0.316 267 S C 0.185 174.904 174.600 0.198 0.000 1.084 267 S CA -0.605 57.777 58.200 0.304 0.000 1.107 267 S CB 0.823 64.282 63.200 0.431 0.000 0.981 267 S HN 0.593 nan 8.310 nan 0.000 0.466 268 V N 2.583 122.596 119.914 0.165 0.000 3.398 268 V HA 0.235 4.356 4.120 0.002 0.000 0.298 268 V C 1.443 177.571 176.094 0.057 0.000 1.496 268 V CA 0.512 62.860 62.300 0.081 0.000 1.044 268 V CB -0.524 31.361 31.823 0.102 0.000 0.880 268 V HN 0.809 nan 8.190 nan 0.000 0.443 269 T N -2.030 112.583 114.554 0.098 0.000 2.985 269 T HA 0.350 4.701 4.350 0.002 0.000 0.266 269 T C 1.263 176.001 174.700 0.062 0.000 1.076 269 T CA 1.364 63.518 62.100 0.090 0.000 1.135 269 T CB 0.171 69.117 68.868 0.130 0.000 0.890 269 T HN 0.778 nan 8.240 nan 0.000 0.480 270 G N 0.768 109.602 108.800 0.057 0.000 3.244 270 G HA2 0.578 4.539 3.960 0.002 0.000 0.197 270 G HA3 0.578 4.539 3.960 0.002 0.000 0.197 270 G C 0.405 175.227 174.900 -0.130 0.000 1.531 270 G CA -0.209 44.910 45.100 0.031 0.000 0.747 270 G HN 0.557 nan 8.290 nan 0.000 0.763 271 G N 0.070 108.721 108.800 -0.248 0.000 2.636 271 G HA2 0.438 4.399 3.960 0.002 0.000 0.246 271 G HA3 0.438 4.399 3.960 0.002 0.000 0.246 271 G C -0.448 173.663 174.900 -1.315 0.000 1.216 271 G CA -0.332 44.227 45.100 -0.902 0.000 0.854 271 G HN 0.231 nan 8.290 nan 0.000 0.572 272 K N 0.966 120.735 120.400 -1.051 0.000 2.250 272 K HA 0.203 4.523 4.320 0.002 0.000 0.280 272 K C -0.889 175.463 176.600 -0.415 0.000 1.098 272 K CA 0.016 55.978 56.287 -0.541 0.000 0.916 272 K CB 0.642 33.023 32.500 -0.198 0.000 1.209 272 K HN 0.549 nan 8.250 nan 0.000 0.461 273 W N 2.689 124.069 121.300 0.134 0.000 2.736 273 W HA 0.511 5.172 4.660 0.001 0.000 0.355 273 W C 0.039 176.571 176.519 0.022 0.000 1.102 273 W CA -1.217 56.185 57.345 0.095 0.000 1.164 273 W CB 0.911 30.429 29.460 0.097 0.000 1.422 273 W HN 0.095 nan 8.180 nan 0.000 0.572 274 I N 2.430 123.123 120.570 0.206 0.000 2.377 274 I HA 0.411 4.582 4.170 0.002 0.000 0.293 274 I C -0.442 175.773 176.117 0.163 0.000 0.987 274 I CA -1.077 60.183 61.300 -0.065 0.000 1.185 274 I CB 1.133 38.768 38.000 -0.609 0.000 1.341 274 I HN 0.136 nan 8.210 nan 0.000 0.455 275 V N 4.965 124.924 119.914 0.074 0.000 2.540 275 V HA 0.631 4.752 4.120 0.002 0.000 0.302 275 V C -0.108 176.023 176.094 0.063 0.000 1.035 275 V CA -0.413 61.921 62.300 0.058 0.000 0.873 275 V CB 2.019 33.838 31.823 -0.007 0.000 0.992 275 V HN 0.861 nan 8.190 nan 0.000 0.428 276 S N 2.475 118.237 115.700 0.102 0.000 2.556 276 S HA 0.801 5.272 4.470 0.002 0.000 0.271 276 S C 0.051 174.685 174.600 0.057 0.000 1.135 276 S CA 0.095 58.340 58.200 0.076 0.000 0.858 276 S CB 1.873 65.150 63.200 0.129 0.000 1.114 276 S HN 1.137 nan 8.310 nan 0.000 0.468 277 G N 0.970 109.799 108.800 0.047 0.000 2.588 277 G HA2 0.580 4.541 3.960 0.002 0.000 0.278 277 G HA3 0.580 4.541 3.960 0.002 0.000 0.278 277 G C -0.414 174.566 174.900 0.133 0.000 1.307 277 G CA -0.104 45.033 45.100 0.062 0.000 1.016 277 G HN 1.007 nan 8.290 nan 0.000 0.503 278 S N -2.168 113.604 115.700 0.120 0.000 2.552 278 S HA 0.261 4.732 4.470 0.002 0.000 0.272 278 S C 0.073 174.728 174.600 0.091 0.000 1.150 278 S CA -0.516 57.764 58.200 0.134 0.000 0.849 278 S CB 1.605 64.907 63.200 0.170 0.000 1.113 278 S HN 0.577 nan 8.310 nan 0.000 0.458 279 E N 0.698 120.946 120.200 0.080 0.000 2.502 279 E HA 0.007 4.358 4.350 0.002 0.000 0.194 279 E C 0.032 176.678 176.600 0.076 0.000 1.062 279 E CA 0.497 56.946 56.400 0.082 0.000 0.867 279 E CB 0.067 29.842 29.700 0.125 0.000 0.888 279 E HN 0.624 nan 8.360 nan 0.000 0.510 280 D N -0.458 119.998 120.400 0.094 0.000 2.358 280 D HA -0.018 4.623 4.640 0.002 0.000 0.224 280 D C -0.128 176.234 176.300 0.103 0.000 1.123 280 D CA -0.259 53.801 54.000 0.101 0.000 0.833 280 D CB -0.069 40.807 40.800 0.126 0.000 0.946 280 D HN -0.125 nan 8.370 nan 0.000 0.505 281 N N -0.770 117.985 118.700 0.091 0.000 2.925 281 N HA -0.154 4.587 4.740 0.002 0.000 0.244 281 N C -0.686 174.895 175.510 0.118 0.000 1.000 281 N CA 0.551 53.655 53.050 0.090 0.000 0.895 281 N CB -1.681 36.861 38.487 0.092 0.000 1.119 281 N HN 0.409 nan 8.380 nan 0.000 0.569 282 L N 0.042 121.338 121.223 0.122 0.000 2.334 282 L HA 0.649 4.990 4.340 0.002 0.000 0.270 282 L C 0.575 177.474 176.870 0.048 0.000 1.018 282 L CA -1.177 53.689 54.840 0.043 0.000 0.811 282 L CB 1.686 43.706 42.059 -0.066 0.000 1.271 282 L HN -0.252 nan 8.230 nan 0.000 0.443 283 V N 1.310 121.136 119.914 -0.147 0.000 2.432 283 V HA 0.227 4.348 4.120 0.002 0.000 0.275 283 V C -0.701 175.198 176.094 -0.324 0.000 1.043 283 V CA -0.368 61.809 62.300 -0.204 0.000 0.925 283 V CB 0.727 32.289 31.823 -0.436 0.000 0.985 283 V HN 0.343 nan 8.190 nan 0.000 0.466 284 Y N 4.877 124.929 120.300 -0.414 0.000 2.323 284 Y HA 0.614 5.165 4.550 0.001 0.000 0.331 284 Y C 0.327 175.778 175.900 -0.748 0.000 1.092 284 Y CA -0.789 56.883 58.100 -0.714 0.000 1.150 284 Y CB 1.379 39.189 38.460 -1.082 0.000 1.200 284 Y HN 0.430 nan 8.280 nan 0.000 0.472 285 I N 3.456 123.627 120.570 -0.666 0.000 2.418 285 I HA 0.276 4.447 4.170 0.002 0.000 0.287 285 I C -0.951 174.931 176.117 -0.393 0.000 1.008 285 I CA -0.762 60.277 61.300 -0.435 0.000 1.104 285 I CB 1.341 39.053 38.000 -0.479 0.000 1.264 285 I HN 0.430 nan 8.210 nan 0.000 0.438 286 W N 3.802 125.075 121.300 -0.044 0.000 2.639 286 W HA 0.303 4.964 4.660 0.002 0.000 0.347 286 W C 0.179 176.838 176.519 0.233 0.000 1.067 286 W CA -0.648 56.739 57.345 0.070 0.000 1.218 286 W CB 1.537 31.054 29.460 0.096 0.000 1.393 286 W HN 0.443 nan 8.180 nan 0.000 0.557 287 N N 2.618 121.645 118.700 0.545 0.000 2.452 287 N HA -0.051 4.690 4.740 0.002 0.000 0.266 287 N C 0.709 176.492 175.510 0.455 0.000 1.209 287 N CA 0.151 53.543 53.050 0.570 0.000 0.929 287 N CB 1.119 39.869 38.487 0.438 0.000 1.063 287 N HN 0.490 nan 8.380 nan 0.000 0.472 288 L N 4.316 125.741 121.223 0.338 0.000 2.042 288 L HA -0.190 4.151 4.340 0.002 0.000 0.210 288 L C 2.036 179.085 176.870 0.298 0.000 1.076 288 L CA 1.652 56.657 54.840 0.275 0.000 0.749 288 L CB -0.090 42.073 42.059 0.173 0.000 0.893 288 L HN 0.594 nan 8.230 nan 0.000 0.432 289 Q N -0.888 119.030 119.800 0.196 0.000 2.089 289 Q HA -0.075 4.265 4.340 0.002 0.000 0.195 289 Q C 2.311 178.376 176.000 0.109 0.000 0.963 289 Q CA 2.045 57.920 55.803 0.120 0.000 0.834 289 Q CB -0.576 28.210 28.738 0.080 0.000 0.906 289 Q HN 0.721 nan 8.270 nan 0.000 0.452 290 T N -2.271 112.374 114.554 0.153 0.000 3.054 290 T HA 0.071 4.422 4.350 0.002 0.000 0.259 290 T C 0.657 175.435 174.700 0.129 0.000 1.092 290 T CA 0.661 62.835 62.100 0.123 0.000 1.121 290 T CB 0.160 69.109 68.868 0.136 0.000 0.912 290 T HN 0.332 nan 8.240 nan 0.000 0.489 291 K N 0.459 120.999 120.400 0.234 0.000 3.500 291 K HA -0.150 4.171 4.320 0.002 0.000 0.313 291 K C -0.538 176.309 176.600 0.411 0.000 1.338 291 K CA 1.052 57.502 56.287 0.271 0.000 0.963 291 K CB -1.828 30.618 32.500 -0.091 0.000 1.267 291 K HN 0.640 nan 8.250 nan 0.000 0.448 292 E N 1.161 121.563 120.200 0.336 0.000 2.338 292 E HA 0.223 4.574 4.350 0.002 0.000 0.272 292 E C 0.147 176.924 176.600 0.295 0.000 1.029 292 E CA -0.350 56.215 56.400 0.276 0.000 0.872 292 E CB 0.741 30.543 29.700 0.171 0.000 1.015 292 E HN 0.137 nan 8.360 nan 0.000 0.417 293 I N 3.216 123.887 120.570 0.168 0.000 2.598 293 I HA -0.104 4.067 4.170 0.002 0.000 0.284 293 I C 1.300 177.337 176.117 -0.132 0.000 1.140 293 I CA 0.091 61.308 61.300 -0.139 0.000 1.420 293 I CB 0.534 38.394 38.000 -0.234 0.000 1.387 293 I HN 0.485 nan 8.210 nan 0.000 0.553 294 V N 1.896 121.677 119.914 -0.222 0.000 3.523 294 V HA 0.293 4.414 4.120 0.002 0.000 0.255 294 V C 0.441 176.343 176.094 -0.320 0.000 1.226 294 V CA 0.264 62.420 62.300 -0.239 0.000 1.092 294 V CB -0.001 31.642 31.823 -0.300 0.000 0.817 294 V HN 0.838 nan 8.190 nan 0.000 0.458 295 Q N 0.175 119.731 119.800 -0.406 0.000 2.426 295 Q HA 0.529 4.870 4.340 0.002 0.000 0.278 295 Q C -1.821 173.865 176.000 -0.523 0.000 1.007 295 Q CA -0.612 54.951 55.803 -0.400 0.000 0.850 295 Q CB 2.883 31.404 28.738 -0.362 0.000 1.427 295 Q HN 0.479 nan 8.270 nan 0.000 0.391 296 K N 2.768 122.865 120.400 -0.504 0.000 2.376 296 K HA 0.516 4.837 4.320 0.002 0.000 0.257 296 K C -1.055 175.252 176.600 -0.489 0.000 0.939 296 K CA -0.517 55.389 56.287 -0.635 0.000 0.809 296 K CB 1.581 33.647 32.500 -0.723 0.000 1.121 296 K HN 0.430 nan 8.250 nan 0.000 0.425 297 L N 3.213 124.097 121.223 -0.565 0.000 2.257 297 L HA 0.351 4.692 4.340 0.002 0.000 0.290 297 L C -0.063 176.575 176.870 -0.387 0.000 1.044 297 L CA -0.601 53.844 54.840 -0.658 0.000 0.810 297 L CB 1.077 42.306 42.059 -1.384 0.000 1.193 297 L HN 0.561 nan 8.230 nan 0.000 0.425 298 Q N 1.876 121.596 119.800 -0.133 0.000 2.256 298 Q HA 0.597 4.938 4.340 0.002 0.000 0.257 298 Q C 0.432 176.559 176.000 0.211 0.000 0.936 298 Q CA 0.309 56.127 55.803 0.025 0.000 0.903 298 Q CB 1.837 30.569 28.738 -0.010 0.000 1.263 298 Q HN 0.839 nan 8.270 nan 0.000 0.440 299 G N 2.312 111.212 108.800 0.167 0.000 3.758 299 G HA2 -0.096 3.865 3.960 0.002 0.000 0.206 299 G HA3 -0.096 3.865 3.960 0.002 0.000 0.206 299 G C -0.249 174.671 174.900 0.033 0.000 0.946 299 G CA -0.517 44.638 45.100 0.092 0.000 0.885 299 G HN 0.651 nan 8.290 nan 0.000 0.392 300 H N 1.451 120.608 119.070 0.145 0.000 2.771 300 H HA 0.351 4.908 4.556 0.002 0.000 0.364 300 H C 1.236 176.594 175.328 0.049 0.000 1.133 300 H CA 1.483 57.582 56.048 0.086 0.000 1.423 300 H CB 1.440 31.257 29.762 0.092 0.000 1.425 300 H HN 0.305 nan 8.280 nan 0.000 0.606 301 T N -1.443 113.221 114.554 0.183 0.000 3.182 301 T HA 0.179 4.530 4.350 0.002 0.000 0.277 301 T C 0.097 174.837 174.700 0.067 0.000 1.013 301 T CA -0.460 61.698 62.100 0.097 0.000 0.900 301 T CB 0.364 69.271 68.868 0.065 0.000 1.098 301 T HN 0.440 nan 8.240 nan 0.000 0.543 302 D N 0.008 120.444 120.400 0.060 0.000 2.692 302 D HA 0.313 4.953 4.640 0.002 0.000 0.303 302 D C -0.678 175.596 176.300 -0.044 0.000 1.278 302 D CA -0.657 53.342 54.000 -0.002 0.000 0.852 302 D CB 2.073 42.854 40.800 -0.032 0.000 1.375 302 D HN -0.045 nan 8.370 nan 0.000 0.453 303 V N 1.042 120.899 119.914 -0.094 0.000 2.678 303 V HA -0.020 4.100 4.120 0.002 0.000 0.304 303 V C 0.433 176.417 176.094 -0.183 0.000 1.086 303 V CA 0.160 62.377 62.300 -0.139 0.000 1.246 303 V CB 0.361 32.003 31.823 -0.301 0.000 0.861 303 V HN 0.285 nan 8.190 nan 0.000 0.491 304 V N 7.387 127.220 119.914 -0.134 0.000 2.356 304 V HA 0.129 4.249 4.120 0.002 0.000 0.258 304 V C 0.917 176.949 176.094 -0.104 0.000 1.065 304 V CA 0.104 62.295 62.300 -0.182 0.000 0.935 304 V CB 0.658 32.418 31.823 -0.104 0.000 1.061 304 V HN 0.834 nan 8.190 nan 0.000 0.484 305 I N 4.025 124.521 120.570 -0.125 0.000 2.716 305 I HA 0.120 4.291 4.170 0.002 0.000 0.259 305 I C 1.035 177.208 176.117 0.094 0.000 1.172 305 I CA 1.061 62.337 61.300 -0.040 0.000 1.478 305 I CB 0.499 38.448 38.000 -0.085 0.000 1.104 305 I HN 0.585 nan 8.210 nan 0.000 0.439 306 S N -0.861 114.858 115.700 0.032 0.000 2.546 306 S HA 0.691 5.162 4.470 0.002 0.000 0.272 306 S C -0.438 174.137 174.600 -0.042 0.000 1.140 306 S CA -0.174 58.050 58.200 0.040 0.000 0.920 306 S CB 0.881 64.007 63.200 -0.124 0.000 1.083 306 S HN 0.330 nan 8.310 nan 0.000 0.476 307 T N 0.997 115.527 114.554 -0.040 0.000 2.906 307 T HA 0.941 5.292 4.350 0.002 0.000 0.295 307 T C -0.560 174.125 174.700 -0.024 0.000 1.075 307 T CA -0.731 61.356 62.100 -0.021 0.000 1.005 307 T CB 1.550 70.411 68.868 -0.011 0.000 1.136 307 T HN 1.252 nan 8.240 nan 0.000 0.498 308 A N 0.300 123.156 122.820 0.059 0.000 2.549 308 A HA 0.707 5.028 4.320 0.002 0.000 0.297 308 A C -0.829 176.990 177.584 0.391 0.000 1.061 308 A CA -0.888 51.247 52.037 0.163 0.000 0.690 308 A CB 1.143 20.175 19.000 0.053 0.000 1.287 308 A HN 1.092 nan 8.150 nan 0.000 0.402 309 C N 1.864 121.405 119.300 0.402 0.000 2.351 309 C HA 0.560 5.020 4.460 0.002 0.000 0.326 309 C C 0.403 175.539 174.990 0.242 0.000 1.272 309 C CA -0.528 58.699 59.018 0.347 0.000 1.650 309 C CB 0.493 28.388 27.740 0.258 0.000 2.257 309 C HN 0.918 nan 8.230 nan 0.000 0.505 310 H N 4.998 123.935 119.070 -0.222 0.000 2.897 310 H HA 0.058 4.616 4.556 0.002 0.000 0.347 310 H C -1.328 173.879 175.328 -0.203 0.000 1.068 310 H CA -0.346 55.299 56.048 -0.672 0.000 1.426 310 H CB 1.425 30.694 29.762 -0.821 0.000 1.410 310 H HN 0.475 nan 8.280 nan 0.000 0.597 311 P HA -0.100 nan 4.420 nan 0.000 0.220 311 P C 0.960 178.257 177.300 -0.005 0.000 1.148 311 P CA 1.677 64.672 63.100 -0.175 0.000 0.803 311 P CB 0.367 31.920 31.700 -0.245 0.000 0.782 312 T N -6.255 108.396 114.554 0.162 0.000 3.010 312 T HA 0.174 4.525 4.350 0.002 0.000 0.253 312 T C 0.615 175.435 174.700 0.201 0.000 0.939 312 T CA -0.192 62.021 62.100 0.187 0.000 0.910 312 T CB 0.237 69.198 68.868 0.155 0.000 1.226 312 T HN -0.114 nan 8.240 nan 0.000 0.508 313 E N 2.295 122.663 120.200 0.279 0.000 2.222 313 E HA 0.401 4.752 4.350 0.002 0.000 0.267 313 E C -0.765 175.879 176.600 0.073 0.000 0.963 313 E CA -0.755 55.664 56.400 0.032 0.000 0.837 313 E CB 0.918 30.499 29.700 -0.198 0.000 1.183 313 E HN 0.172 nan 8.360 nan 0.000 0.403 314 N N 1.931 120.676 118.700 0.075 0.000 2.971 314 N HA 0.194 4.935 4.740 0.002 0.000 0.294 314 N C -0.477 175.183 175.510 0.250 0.000 1.210 314 N CA 0.321 53.470 53.050 0.165 0.000 1.157 314 N CB -0.217 38.295 38.487 0.042 0.000 1.450 314 N HN 0.302 nan 8.380 nan 0.000 0.527 315 I N 1.572 122.311 120.570 0.282 0.000 2.533 315 I HA 0.424 4.595 4.170 0.002 0.000 0.290 315 I C -0.178 176.164 176.117 0.375 0.000 1.056 315 I CA -0.703 60.784 61.300 0.313 0.000 1.057 315 I CB 1.978 39.980 38.000 0.003 0.000 1.240 315 I HN -0.048 nan 8.210 nan 0.000 0.423 316 I N 4.881 125.714 120.570 0.438 0.000 2.441 316 I HA 0.619 4.790 4.170 0.002 0.000 0.295 316 I C 0.062 176.500 176.117 0.535 0.000 0.994 316 I CA -0.493 61.016 61.300 0.348 0.000 1.144 316 I CB 2.018 39.962 38.000 -0.093 0.000 1.314 316 I HN 0.600 nan 8.210 nan 0.000 0.445 317 A N 4.516 127.621 122.820 0.475 0.000 2.317 317 A HA 0.823 5.144 4.320 0.002 0.000 0.327 317 A C -0.335 177.369 177.584 0.200 0.000 1.178 317 A CA -0.409 51.783 52.037 0.258 0.000 0.817 317 A CB 1.025 19.942 19.000 -0.138 0.000 1.189 317 A HN 0.708 nan 8.150 nan 0.000 0.489 318 S N 0.486 116.359 115.700 0.287 0.000 2.570 318 S HA 0.913 5.384 4.470 0.002 0.000 0.286 318 S C -0.487 174.214 174.600 0.167 0.000 1.099 318 S CA -0.118 58.234 58.200 0.254 0.000 0.913 318 S CB 1.858 65.340 63.200 0.470 0.000 1.085 318 S HN 2.106 nan 8.310 nan 0.000 0.480 319 A N 0.664 123.451 122.820 -0.055 0.000 2.539 319 A HA 0.995 5.316 4.320 0.002 0.000 0.296 319 A C -0.459 176.932 177.584 -0.321 0.000 1.073 319 A CA -0.567 51.387 52.037 -0.138 0.000 0.700 319 A CB 1.345 20.287 19.000 -0.096 0.000 1.296 319 A HN 1.840 nan 8.150 nan 0.000 0.405 320 A N 0.779 123.416 122.820 -0.306 0.000 2.485 320 A HA 0.830 5.151 4.320 0.002 0.000 0.292 320 A C -0.297 177.188 177.584 -0.165 0.000 1.147 320 A CA -0.635 51.218 52.037 -0.307 0.000 0.750 320 A CB 0.584 19.353 19.000 -0.384 0.000 1.331 320 A HN 0.872 nan 8.150 nan 0.000 0.419 321 L N -0.152 120.969 121.223 -0.170 0.000 2.598 321 L HA 0.192 4.533 4.340 0.002 0.000 0.202 321 L C 2.204 179.029 176.870 -0.074 0.000 1.190 321 L CA 0.345 55.097 54.840 -0.147 0.000 0.869 321 L CB 0.143 42.058 42.059 -0.240 0.000 1.529 321 L HN 1.111 nan 8.230 nan 0.000 0.520 322 E N -0.355 119.813 120.200 -0.053 0.000 2.209 322 E HA -0.282 4.069 4.350 0.002 0.000 0.196 322 E C 1.372 177.972 176.600 -0.001 0.000 0.993 322 E CA 1.708 58.097 56.400 -0.017 0.000 0.819 322 E CB -0.357 29.341 29.700 -0.005 0.000 0.745 322 E HN 0.646 nan 8.360 nan 0.000 0.477 323 N N -0.077 118.623 118.700 -0.000 0.000 2.515 323 N HA -0.124 4.617 4.740 0.002 0.000 0.185 323 N C 0.888 176.412 175.510 0.023 0.000 1.109 323 N CA 0.990 54.048 53.050 0.014 0.000 0.903 323 N CB 0.227 38.724 38.487 0.016 0.000 0.969 323 N HN 0.303 nan 8.380 nan 0.000 0.450 324 D N 0.099 120.514 120.400 0.024 0.000 3.239 324 D HA 0.036 4.677 4.640 0.002 0.000 0.265 324 D C 0.148 176.478 176.300 0.051 0.000 1.442 324 D CA 0.672 54.704 54.000 0.053 0.000 1.178 324 D CB 0.371 41.222 40.800 0.085 0.000 1.198 324 D HN -0.014 nan 8.370 nan 0.000 0.366 325 K N 0.443 120.864 120.400 0.035 0.000 3.349 325 K HA -0.146 4.175 4.320 0.002 0.000 0.310 325 K C 0.034 176.681 176.600 0.078 0.000 1.267 325 K CA 1.081 57.397 56.287 0.049 0.000 0.920 325 K CB -2.452 30.086 32.500 0.063 0.000 1.240 325 K HN 0.490 nan 8.250 nan 0.000 0.453 326 T N -1.566 113.037 114.554 0.083 0.000 2.949 326 T HA 0.775 5.126 4.350 0.002 0.000 0.287 326 T C 0.112 174.870 174.700 0.098 0.000 1.034 326 T CA -1.042 61.098 62.100 0.066 0.000 1.018 326 T CB 1.929 70.818 68.868 0.035 0.000 1.135 326 T HN 0.167 nan 8.240 nan 0.000 0.532 327 I N 0.882 121.434 120.570 -0.030 0.000 2.474 327 I HA 0.487 4.658 4.170 0.002 0.000 0.294 327 I C -0.049 176.009 176.117 -0.098 0.000 1.005 327 I CA -0.904 60.362 61.300 -0.057 0.000 1.113 327 I CB 2.075 39.889 38.000 -0.309 0.000 1.289 327 I HN 0.554 nan 8.210 nan 0.000 0.436 328 K N 6.265 126.660 120.400 -0.008 0.000 2.316 328 K HA 0.709 5.029 4.320 0.002 0.000 0.251 328 K C -1.366 175.108 176.600 -0.211 0.000 0.934 328 K CA -0.721 55.409 56.287 -0.261 0.000 0.802 328 K CB 2.540 34.697 32.500 -0.571 0.000 1.171 328 K HN 0.421 nan 8.250 nan 0.000 0.426 329 L N 2.572 123.618 121.223 -0.296 0.000 2.313 329 L HA 0.507 4.848 4.340 0.002 0.000 0.283 329 L C -1.332 175.431 176.870 -0.178 0.000 1.013 329 L CA -0.770 54.054 54.840 -0.027 0.000 0.816 329 L CB 0.786 42.956 42.059 0.185 0.000 1.236 329 L HN 0.517 nan 8.230 nan 0.000 0.419 330 W N 3.042 124.441 121.300 0.165 0.000 2.736 330 W HA 0.612 5.273 4.660 0.001 0.000 0.335 330 W C -0.498 176.213 176.519 0.320 0.000 1.059 330 W CA -0.688 56.769 57.345 0.187 0.000 1.226 330 W CB 1.531 31.088 29.460 0.161 0.000 1.416 330 W HN 0.169 nan 8.180 nan 0.000 0.505 331 K N 1.767 122.423 120.400 0.426 0.000 2.378 331 K HA 0.671 4.992 4.320 0.002 0.000 0.252 331 K C -0.769 175.783 176.600 -0.080 0.000 0.931 331 K CA -0.907 55.499 56.287 0.199 0.000 0.794 331 K CB 2.521 35.079 32.500 0.096 0.000 1.181 331 K HN 0.337 nan 8.250 nan 0.000 0.425 332 S N 0.753 116.202 115.700 -0.419 0.000 2.600 332 S HA 0.231 4.702 4.470 0.002 0.000 0.300 332 S C -0.048 174.384 174.600 -0.281 0.000 1.087 332 S CA -0.664 57.173 58.200 -0.604 0.000 0.965 332 S CB 1.178 63.516 63.200 -1.438 0.000 1.089 332 S HN 0.561 nan 8.310 nan 0.000 0.496 333 D N 0.895 121.184 120.400 -0.185 0.000 2.277 333 D HA 0.103 4.744 4.640 0.002 0.000 0.208 333 D C 0.932 177.205 176.300 -0.045 0.000 0.962 333 D CA 0.925 54.873 54.000 -0.088 0.000 0.865 333 D CB -0.156 40.609 40.800 -0.057 0.000 0.939 333 D HN 0.639 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.279 119.300 -0.036 0.000 2.653 334 C HA 0.000 4.461 4.460 0.002 0.000 0.325 334 C CA 0.000 59.072 59.018 0.091 0.000 1.963 334 C CB 0.000 27.817 27.740 0.128 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568