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 1w5f_1_B DATA FIRST_RESID 22 DATA SEQUENCE LKIKVIGVGG AGNNAINRMI EIGIHGVEFV AVNTDLQVLE ASNADVKIQI DATA SEQUENCE GENITRGLGA GGRPEIGEQA ALESEEKIRE VLQDTHMVFI TAGFGGGTGT DATA SEQUENCE GASPVIAKIA KEMGILTVAI VTTPFYFEGP ERLKKAIEGL KKLRKHVDTL DATA SEQUENCE IKISNNKLME ELPRDVKIKD AFLKADETLH QGVKGISELI TKRGYIRLTS DATA SEQUENCE RFARIESVMK DAGAAILGIG VGKGEHRARE AAKKAMESKL IEHPVENASS DATA SEQUENCE IVFNITAPSN IRMEEVHEAA MIIRQNSSED ADVKFGLIFD DEVPDDEIRV DATA SEQUENCE IFIATRFPDE DKILFP 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.972 176.870 0.171 0.000 1.165 22 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 22 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 23 K N 4.013 124.656 120.400 0.404 0.000 2.394 23 K HA 0.731 5.049 4.320 -0.003 0.000 0.260 23 K C -1.355 175.314 176.600 0.115 0.000 0.967 23 K CA -0.380 56.007 56.287 0.166 0.000 0.855 23 K CB 1.163 33.703 32.500 0.066 0.000 1.101 23 K HN 0.466 nan 8.250 nan 0.000 0.433 24 I N 4.293 124.896 120.570 0.055 0.000 2.436 24 I HA 0.345 4.512 4.170 -0.003 0.000 0.289 24 I C -0.500 175.616 176.117 -0.002 0.000 1.010 24 I CA -0.891 60.444 61.300 0.060 0.000 1.098 24 I CB 1.888 39.946 38.000 0.097 0.000 1.266 24 I HN 0.399 nan 8.210 nan 0.000 0.434 25 K N 5.161 125.573 120.400 0.021 0.000 2.259 25 K HA 0.685 5.003 4.320 -0.003 0.000 0.252 25 K C -1.243 175.369 176.600 0.019 0.000 0.936 25 K CA -0.846 55.421 56.287 -0.034 0.000 0.810 25 K CB 3.161 35.651 32.500 -0.018 0.000 1.143 25 K HN 0.246 nan 8.250 nan 0.000 0.427 26 V N 4.422 124.275 119.914 -0.102 0.000 2.357 26 V HA 0.382 4.500 4.120 -0.003 0.000 0.284 26 V C -0.319 175.832 176.094 0.094 0.000 1.018 26 V CA -0.700 61.596 62.300 -0.006 0.000 0.841 26 V CB 0.921 32.627 31.823 -0.195 0.000 0.991 26 V HN 0.617 nan 8.190 nan 0.000 0.437 27 I N 4.359 125.006 120.570 0.128 0.000 2.355 27 I HA 0.519 4.687 4.170 -0.003 0.000 0.288 27 I C 0.846 177.041 176.117 0.130 0.000 0.999 27 I CA -0.275 61.097 61.300 0.119 0.000 1.163 27 I CB 1.656 39.707 38.000 0.086 0.000 1.316 27 I HN 0.686 nan 8.210 nan 0.000 0.454 28 G N 6.136 115.014 108.800 0.129 0.000 2.319 28 G HA2 0.525 4.483 3.960 -0.003 0.000 0.308 28 G HA3 0.525 4.483 3.960 -0.003 0.000 0.308 28 G C -0.556 174.394 174.900 0.084 0.000 1.117 28 G CA -0.257 44.909 45.100 0.110 0.000 0.903 28 G HN 0.355 nan 8.290 nan 0.000 0.436 29 V N 2.750 122.716 119.914 0.086 0.000 2.384 29 V HA 0.851 4.969 4.120 -0.003 0.000 0.287 29 V C 0.902 177.029 176.094 0.054 0.000 1.020 29 V CA 0.582 62.923 62.300 0.068 0.000 0.850 29 V CB 0.291 32.163 31.823 0.082 0.000 0.987 29 V HN 1.605 nan 8.190 nan 0.000 0.436 30 G N 4.180 112.996 108.800 0.028 0.000 2.796 30 G HA2 0.089 4.047 3.960 -0.003 0.000 0.571 30 G HA3 0.089 4.047 3.960 -0.003 0.000 0.571 30 G C 0.753 175.657 174.900 0.006 0.000 1.370 30 G CA -0.011 45.096 45.100 0.011 0.000 0.856 30 G HN 1.231 nan 8.290 nan 0.000 0.538 31 G N -0.192 108.601 108.800 -0.012 0.000 2.514 31 G HA2 0.189 4.147 3.960 -0.003 0.000 0.217 31 G HA3 0.189 4.147 3.960 -0.003 0.000 0.217 31 G C 2.245 177.126 174.900 -0.032 0.000 1.198 31 G CA 3.378 48.462 45.100 -0.027 0.000 0.780 31 G HN 2.111 nan 8.290 nan 0.000 0.565 32 A N 0.799 123.595 122.820 -0.041 0.000 1.883 32 A HA 0.094 4.412 4.320 -0.003 0.000 0.217 32 A C 2.749 180.338 177.584 0.009 0.000 1.186 32 A CA 2.346 54.358 52.037 -0.041 0.000 0.624 32 A CB -1.225 17.755 19.000 -0.033 0.000 0.822 32 A HN 0.656 nan 8.150 nan 0.000 0.444 33 G N -0.419 108.402 108.800 0.036 0.000 2.418 33 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 33 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 33 G C 1.450 176.379 174.900 0.049 0.000 1.158 33 G CA 1.090 46.226 45.100 0.060 0.000 0.771 33 G HN 0.724 nan 8.290 nan 0.000 0.545 34 N N 0.722 119.439 118.700 0.029 0.000 2.142 34 N HA -0.124 4.614 4.740 -0.003 0.000 0.186 34 N C 1.994 177.504 175.510 -0.000 0.000 1.023 34 N CA 0.918 53.978 53.050 0.017 0.000 0.852 34 N CB -0.110 38.381 38.487 0.006 0.000 0.998 34 N HN 0.150 nan 8.380 nan 0.000 0.424 35 N N 1.357 120.052 118.700 -0.007 0.000 2.120 35 N HA -0.095 4.643 4.740 -0.003 0.000 0.188 35 N C 1.693 177.200 175.510 -0.004 0.000 1.024 35 N CA 1.051 54.093 53.050 -0.014 0.000 0.852 35 N CB -0.511 37.962 38.487 -0.022 0.000 1.003 35 N HN 0.220 nan 8.380 nan 0.000 0.424 36 A N 1.671 124.502 122.820 0.018 0.000 1.877 36 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 36 A C 2.220 179.822 177.584 0.030 0.000 1.186 36 A CA 1.358 53.419 52.037 0.040 0.000 0.620 36 A CB -0.800 18.240 19.000 0.068 0.000 0.822 36 A HN 0.456 nan 8.150 nan 0.000 0.443 37 I N -3.017 117.570 120.570 0.030 0.000 2.493 37 I HA -0.134 4.034 4.170 -0.003 0.000 0.254 37 I C 1.720 177.727 176.117 -0.185 0.000 1.160 37 I CA 1.885 63.181 61.300 -0.006 0.000 1.445 37 I CB -0.554 37.506 38.000 0.100 0.000 1.086 37 I HN 0.061 nan 8.210 nan 0.000 0.433 38 N N 1.719 120.344 118.700 -0.126 0.000 2.223 38 N HA -0.176 4.562 4.740 -0.003 0.000 0.185 38 N C 1.969 177.380 175.510 -0.165 0.000 1.016 38 N CA 1.220 54.176 53.050 -0.157 0.000 0.863 38 N CB -0.387 38.046 38.487 -0.091 0.000 0.983 38 N HN 0.475 nan 8.380 nan 0.000 0.429 39 R N 0.117 120.544 120.500 -0.122 0.000 2.073 39 R HA 0.062 4.400 4.340 -0.003 0.000 0.229 39 R C 2.033 178.209 176.300 -0.206 0.000 1.120 39 R CA 0.981 56.998 56.100 -0.138 0.000 0.967 39 R CB -0.074 30.169 30.300 -0.094 0.000 0.862 39 R HN 0.161 nan 8.270 nan 0.000 0.436 40 M N 0.207 119.729 119.600 -0.131 0.000 2.149 40 M HA -0.175 4.303 4.480 -0.003 0.000 0.261 40 M C 2.150 178.335 176.300 -0.191 0.000 1.064 40 M CA 1.664 56.971 55.300 0.011 0.000 1.102 40 M CB -0.194 32.545 32.600 0.231 0.000 1.369 40 M HN 0.209 nan 8.290 nan 0.000 0.408 41 I N -0.286 119.992 120.570 -0.487 0.000 2.252 41 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 41 I C 2.522 178.507 176.117 -0.220 0.000 1.102 41 I CA 1.312 62.305 61.300 -0.513 0.000 1.385 41 I CB -0.447 37.203 38.000 -0.584 0.000 1.064 41 I HN 0.384 nan 8.210 nan 0.000 0.414 42 E N 1.612 121.699 120.200 -0.188 0.000 2.047 42 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 42 E C 2.319 178.858 176.600 -0.102 0.000 0.987 42 E CA 1.317 57.642 56.400 -0.124 0.000 0.799 42 E CB 0.044 29.673 29.700 -0.117 0.000 0.752 42 E HN 0.453 nan 8.360 nan 0.000 0.449 43 I N 0.102 120.587 120.570 -0.142 0.000 2.233 43 I HA 0.033 4.201 4.170 -0.003 0.000 0.243 43 I C 1.085 177.206 176.117 0.007 0.000 1.093 43 I CA 0.892 62.124 61.300 -0.112 0.000 1.380 43 I CB -0.132 37.681 38.000 -0.311 0.000 1.067 43 I HN 0.319 nan 8.210 nan 0.000 0.413 44 G N 1.656 110.494 108.800 0.064 0.000 2.885 44 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.685 44 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.685 44 G C -0.963 174.086 174.900 0.247 0.000 1.216 44 G CA -0.910 44.277 45.100 0.145 0.000 0.790 44 G HN 0.124 nan 8.290 nan 0.000 0.631 45 I N 3.215 123.950 120.570 0.274 0.000 2.500 45 I HA 0.242 4.410 4.170 -0.003 0.000 0.286 45 I C 0.362 176.572 176.117 0.154 0.000 1.063 45 I CA -0.942 60.483 61.300 0.208 0.000 1.062 45 I CB 1.987 40.112 38.000 0.208 0.000 1.223 45 I HN 0.744 nan 8.210 nan 0.000 0.435 46 H N 5.656 124.752 119.070 0.043 0.000 2.848 46 H HA 0.086 4.640 4.556 -0.004 0.000 0.341 46 H C 1.110 176.436 175.328 -0.002 0.000 1.060 46 H CA 1.812 57.876 56.048 0.027 0.000 1.444 46 H CB 1.203 30.977 29.762 0.021 0.000 1.446 46 H HN 0.948 nan 8.280 nan 0.000 0.583 47 G N 3.692 112.129 108.800 -0.604 0.000 2.168 47 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 47 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 47 G C 0.210 174.996 174.900 -0.191 0.000 0.997 47 G CA 0.677 45.547 45.100 -0.384 0.000 0.708 47 G HN 0.816 nan 8.290 nan 0.000 0.520 48 V N -3.462 116.327 119.914 -0.209 0.000 2.919 48 V HA 0.910 5.028 4.120 -0.003 0.000 0.316 48 V C -0.145 175.752 176.094 -0.328 0.000 1.077 48 V CA -1.035 61.100 62.300 -0.276 0.000 0.977 48 V CB 2.221 33.788 31.823 -0.426 0.000 1.039 48 V HN 0.378 nan 8.190 nan 0.000 0.441 49 E N 1.326 121.343 120.200 -0.305 0.000 2.183 49 E HA 0.560 4.908 4.350 -0.003 0.000 0.271 49 E C -1.758 174.667 176.600 -0.293 0.000 0.919 49 E CA -0.741 55.545 56.400 -0.190 0.000 0.781 49 E CB 1.611 31.270 29.700 -0.069 0.000 1.140 49 E HN 0.656 nan 8.360 nan 0.000 0.402 50 F N 2.548 122.505 119.950 0.011 0.000 2.399 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 50 F C -0.201 175.610 175.800 0.019 0.000 1.097 50 F CA -0.673 57.337 58.000 0.018 0.000 1.076 50 F CB 1.618 40.626 39.000 0.013 0.000 1.162 50 F HN 0.120 nan 8.300 nan 0.000 0.495 51 V N 2.424 122.459 119.914 0.202 0.000 2.577 51 V HA 0.721 4.839 4.120 -0.003 0.000 0.303 51 V C -0.507 175.657 176.094 0.115 0.000 1.042 51 V CA -1.028 61.346 62.300 0.122 0.000 0.872 51 V CB 1.576 33.443 31.823 0.074 0.000 0.998 51 V HN 0.892 nan 8.190 nan 0.000 0.423 52 A N 4.589 127.460 122.820 0.084 0.000 2.276 52 A HA 0.869 5.186 4.320 -0.003 0.000 0.316 52 A C -0.737 176.874 177.584 0.045 0.000 1.229 52 A CA -0.494 51.581 52.037 0.063 0.000 0.851 52 A CB 1.226 20.253 19.000 0.045 0.000 1.165 52 A HN 0.724 nan 8.150 nan 0.000 0.513 53 V N 3.837 123.776 119.914 0.042 0.000 2.540 53 V HA 0.631 4.749 4.120 -0.003 0.000 0.302 53 V C -0.396 175.710 176.094 0.021 0.000 1.035 53 V CA -0.658 61.659 62.300 0.029 0.000 0.873 53 V CB 1.712 33.554 31.823 0.031 0.000 0.992 53 V HN 0.979 nan 8.190 nan 0.000 0.428 54 N N 1.236 119.942 118.700 0.011 0.000 2.961 54 N HA 0.274 5.012 4.740 -0.003 0.000 0.245 54 N C 0.343 175.851 175.510 -0.003 0.000 1.404 54 N CA 0.261 53.313 53.050 0.003 0.000 0.880 54 N CB 2.465 40.954 38.487 0.003 0.000 1.461 54 N HN 0.641 nan 8.380 nan 0.000 0.510 55 T N -3.138 111.411 114.554 -0.008 0.000 3.069 55 T HA 0.177 4.525 4.350 -0.003 0.000 0.252 55 T C 0.044 174.739 174.700 -0.009 0.000 1.053 55 T CA 0.086 62.180 62.100 -0.010 0.000 0.964 55 T CB 0.139 68.998 68.868 -0.015 0.000 1.005 55 T HN 0.296 nan 8.240 nan 0.000 0.532 56 D N 1.289 121.684 120.400 -0.008 0.000 2.443 56 D HA 0.219 4.857 4.640 -0.003 0.000 0.221 56 D C 0.935 177.231 176.300 -0.006 0.000 1.097 56 D CA -0.700 53.295 54.000 -0.008 0.000 0.865 56 D CB 1.297 42.091 40.800 -0.010 0.000 1.034 56 D HN 0.038 nan 8.370 nan 0.000 0.511 57 L N 4.349 125.569 121.223 -0.005 0.000 2.046 57 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 57 L C 2.080 178.948 176.870 -0.004 0.000 1.077 57 L CA 1.908 56.746 54.840 -0.004 0.000 0.747 57 L CB -0.408 41.649 42.059 -0.004 0.000 0.896 57 L HN 0.501 nan 8.230 nan 0.000 0.432 58 Q N -1.288 118.509 119.800 -0.005 0.000 2.096 58 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 58 Q C 2.130 178.126 176.000 -0.007 0.000 0.982 58 Q CA 2.206 58.005 55.803 -0.006 0.000 0.850 58 Q CB -0.144 28.590 28.738 -0.006 0.000 0.901 58 Q HN 0.496 nan 8.270 nan 0.000 0.422 59 V N 0.721 120.631 119.914 -0.007 0.000 2.358 59 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 59 V C 2.159 178.249 176.094 -0.006 0.000 1.047 59 V CA 1.352 63.647 62.300 -0.009 0.000 1.035 59 V CB -0.463 31.354 31.823 -0.011 0.000 0.658 59 V HN 0.371 nan 8.190 nan 0.000 0.452 60 L N -0.218 121.004 121.223 -0.003 0.000 2.042 60 L HA -0.213 4.124 4.340 -0.003 0.000 0.210 60 L C 2.548 179.418 176.870 -0.001 0.000 1.076 60 L CA 1.726 56.567 54.840 0.000 0.000 0.749 60 L CB -0.589 41.472 42.059 0.003 0.000 0.893 60 L HN 0.388 nan 8.230 nan 0.000 0.432 61 E N -0.200 119.998 120.200 -0.003 0.000 2.333 61 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 61 E C 1.896 178.492 176.600 -0.007 0.000 1.007 61 E CA 0.834 57.232 56.400 -0.004 0.000 0.845 61 E CB -0.035 29.663 29.700 -0.004 0.000 0.766 61 E HN 0.486 nan 8.360 nan 0.000 0.507 62 A N 0.801 123.616 122.820 -0.009 0.000 2.275 62 A HA 0.075 4.393 4.320 -0.003 0.000 0.212 62 A C 1.128 178.701 177.584 -0.019 0.000 1.201 62 A CA -0.146 51.883 52.037 -0.014 0.000 0.843 62 A CB 0.331 19.323 19.000 -0.014 0.000 0.873 62 A HN 0.080 nan 8.150 nan 0.000 0.492 63 S N 0.374 116.065 115.700 -0.015 0.000 2.565 63 S HA 0.191 4.659 4.470 -0.003 0.000 0.276 63 S C 0.566 175.151 174.600 -0.025 0.000 1.326 63 S CA -0.540 57.648 58.200 -0.020 0.000 1.045 63 S CB 0.184 63.381 63.200 -0.005 0.000 0.918 63 S HN 0.449 nan 8.310 nan 0.000 0.505 64 N N 2.296 120.968 118.700 -0.047 0.000 2.214 64 N HA 0.219 4.957 4.740 -0.003 0.000 0.214 64 N C 0.173 175.656 175.510 -0.046 0.000 1.132 64 N CA -0.021 52.998 53.050 -0.053 0.000 0.856 64 N CB 0.456 38.893 38.487 -0.082 0.000 1.020 64 N HN 0.651 nan 8.380 nan 0.000 0.509 65 A N 0.579 123.388 122.820 -0.018 0.000 2.448 65 A HA 0.053 4.371 4.320 -0.003 0.000 0.239 65 A C 1.036 178.663 177.584 0.070 0.000 1.080 65 A CA 0.053 52.120 52.037 0.051 0.000 0.779 65 A CB 0.508 19.562 19.000 0.089 0.000 1.026 65 A HN 0.122 nan 8.150 nan 0.000 0.499 66 D N -0.566 119.907 120.400 0.122 0.000 2.144 66 D HA 0.000 4.638 4.640 -0.003 0.000 0.200 66 D C 0.166 176.502 176.300 0.060 0.000 0.978 66 D CA 1.499 55.552 54.000 0.088 0.000 0.833 66 D CB -0.016 40.845 40.800 0.102 0.000 0.961 66 D HN 0.205 nan 8.370 nan 0.000 0.470 67 V N 0.632 120.585 119.914 0.066 0.000 2.709 67 V HA 0.285 4.403 4.120 -0.003 0.000 0.308 67 V C -0.428 175.693 176.094 0.044 0.000 1.062 67 V CA -0.865 61.462 62.300 0.044 0.000 0.901 67 V CB 2.670 34.515 31.823 0.037 0.000 1.003 67 V HN -0.189 nan 8.190 nan 0.000 0.425 68 K N 4.348 124.766 120.400 0.030 0.000 2.292 68 K HA 0.753 5.071 4.320 -0.003 0.000 0.257 68 K C -1.291 175.321 176.600 0.019 0.000 0.940 68 K CA -0.371 55.931 56.287 0.025 0.000 0.811 68 K CB 2.206 34.717 32.500 0.018 0.000 1.120 68 K HN 0.547 nan 8.250 nan 0.000 0.428 69 I N 2.647 123.228 120.570 0.019 0.000 2.439 69 I HA 0.182 4.350 4.170 -0.003 0.000 0.285 69 I C -0.516 175.606 176.117 0.009 0.000 1.021 69 I CA -0.708 60.599 61.300 0.013 0.000 1.091 69 I CB 1.864 39.872 38.000 0.013 0.000 1.242 69 I HN 0.491 nan 8.210 nan 0.000 0.439 70 Q N 7.511 127.313 119.800 0.005 0.000 2.274 70 Q HA 0.603 4.941 4.340 -0.003 0.000 0.256 70 Q C -0.968 175.032 176.000 -0.001 0.000 0.927 70 Q CA -0.552 55.252 55.803 0.001 0.000 0.939 70 Q CB 1.578 30.316 28.738 -0.000 0.000 1.201 70 Q HN 0.724 nan 8.270 nan 0.000 0.426 71 I N -0.357 120.211 120.570 -0.003 0.000 2.797 71 I HA 0.751 4.919 4.170 -0.003 0.000 0.307 71 I C 0.632 176.744 176.117 -0.009 0.000 1.033 71 I CA -0.649 60.647 61.300 -0.007 0.000 1.071 71 I CB 1.842 39.837 38.000 -0.008 0.000 1.255 71 I HN 0.752 nan 8.210 nan 0.000 0.445 72 G N 2.447 111.240 108.800 -0.011 0.000 2.283 72 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.280 72 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.280 72 G C 0.657 175.551 174.900 -0.011 0.000 1.029 72 G CA 0.913 46.005 45.100 -0.012 0.000 0.840 72 G HN 1.027 nan 8.290 nan 0.000 0.505 73 E N 0.421 120.616 120.200 -0.009 0.000 2.118 73 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 73 E C 2.396 178.992 176.600 -0.008 0.000 0.992 73 E CA 1.861 58.257 56.400 -0.007 0.000 0.804 73 E CB -0.130 29.567 29.700 -0.006 0.000 0.741 73 E HN 0.747 nan 8.360 nan 0.000 0.458 74 N N 0.902 119.598 118.700 -0.008 0.000 2.270 74 N HA -0.151 4.587 4.740 -0.003 0.000 0.181 74 N C 2.047 177.552 175.510 -0.008 0.000 1.016 74 N CA 1.671 54.716 53.050 -0.008 0.000 0.870 74 N CB -0.671 37.812 38.487 -0.008 0.000 0.979 74 N HN 0.484 nan 8.380 nan 0.000 0.431 75 I N -2.941 117.623 120.570 -0.010 0.000 3.226 75 I HA 0.200 4.368 4.170 -0.003 0.000 0.277 75 I C 1.184 177.294 176.117 -0.011 0.000 1.243 75 I CA 1.127 62.420 61.300 -0.011 0.000 1.459 75 I CB -0.239 37.753 38.000 -0.013 0.000 1.093 75 I HN 0.256 nan 8.210 nan 0.000 0.453 76 T N -3.431 111.117 114.554 -0.011 0.000 2.958 76 T HA 0.272 4.620 4.350 -0.003 0.000 0.256 76 T C 0.871 175.565 174.700 -0.009 0.000 0.983 76 T CA -0.326 61.768 62.100 -0.011 0.000 0.924 76 T CB 0.197 69.058 68.868 -0.012 0.000 1.136 76 T HN 0.203 nan 8.240 nan 0.000 0.506 77 R N 1.136 121.632 120.500 -0.008 0.000 3.525 77 R HA -0.146 4.192 4.340 -0.003 0.000 0.276 77 R C 1.247 177.543 176.300 -0.006 0.000 1.116 77 R CA 0.779 56.875 56.100 -0.006 0.000 0.745 77 R CB -2.841 27.455 30.300 -0.006 0.000 1.185 77 R HN 1.306 nan 8.270 nan 0.000 0.454 78 G N -0.462 108.334 108.800 -0.007 0.000 2.179 78 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.257 78 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.257 78 G C 0.574 175.470 174.900 -0.007 0.000 1.010 78 G CA 0.522 45.618 45.100 -0.006 0.000 0.736 78 G HN 0.417 nan 8.290 nan 0.000 0.513 79 L N 0.014 121.232 121.223 -0.008 0.000 2.769 79 L HA 0.519 4.857 4.340 -0.003 0.000 0.240 79 L C 1.488 178.352 176.870 -0.009 0.000 1.163 79 L CA 0.213 55.048 54.840 -0.008 0.000 0.962 79 L CB -0.152 41.902 42.059 -0.007 0.000 1.258 79 L HN 1.010 nan 8.230 nan 0.000 0.513 80 G N 0.208 109.001 108.800 -0.011 0.000 2.746 80 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.685 80 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.685 80 G C 0.261 175.152 174.900 -0.017 0.000 1.350 80 G CA -0.328 44.764 45.100 -0.014 0.000 0.837 80 G HN 0.153 nan 8.290 nan 0.000 0.564 81 A N -0.111 122.696 122.820 -0.021 0.000 2.278 81 A HA 0.608 4.926 4.320 -0.003 0.000 0.212 81 A C 2.449 180.020 177.584 -0.022 0.000 1.213 81 A CA 1.636 53.658 52.037 -0.024 0.000 0.840 81 A CB -0.729 18.251 19.000 -0.034 0.000 0.866 81 A HN 2.980 nan 8.150 nan 0.000 0.489 82 G N -1.474 107.316 108.800 -0.018 0.000 2.225 82 G HA2 0.079 4.037 3.960 -0.003 0.000 0.267 82 G HA3 0.079 4.037 3.960 -0.003 0.000 0.267 82 G C 1.461 176.351 174.900 -0.016 0.000 1.024 82 G CA 0.830 45.921 45.100 -0.014 0.000 0.784 82 G HN 2.079 nan 8.290 nan 0.000 0.507 83 G N -1.616 107.171 108.800 -0.021 0.000 2.148 83 G HA2 -0.275 3.682 3.960 -0.003 0.000 0.254 83 G HA3 -0.275 3.682 3.960 -0.003 0.000 0.254 83 G C 0.315 175.196 174.900 -0.032 0.000 0.981 83 G CA 0.916 46.001 45.100 -0.024 0.000 0.670 83 G HN 1.182 nan 8.290 nan 0.000 0.528 84 R N 0.155 120.634 120.500 -0.034 0.000 2.215 84 R HA 0.408 4.746 4.340 -0.003 0.000 0.336 84 R C -1.696 174.572 176.300 -0.052 0.000 0.996 84 R CA -1.906 54.172 56.100 -0.037 0.000 0.847 84 R CB 1.520 31.803 30.300 -0.028 0.000 1.127 84 R HN 0.056 nan 8.270 nan 0.000 0.465 85 P HA -0.252 nan 4.420 nan 0.000 0.216 85 P C 1.041 178.298 177.300 -0.071 0.000 1.150 85 P CA 1.097 64.142 63.100 -0.092 0.000 0.837 85 P CB 0.276 31.912 31.700 -0.107 0.000 0.786 86 E N 0.182 120.352 120.200 -0.050 0.000 2.204 86 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 86 E C 1.882 178.460 176.600 -0.037 0.000 0.990 86 E CA 1.229 57.606 56.400 -0.039 0.000 0.821 86 E CB -1.182 28.502 29.700 -0.028 0.000 0.750 86 E HN 0.301 nan 8.360 nan 0.000 0.477 87 I N 1.333 121.880 120.570 -0.037 0.000 2.406 87 I HA -0.060 4.108 4.170 -0.003 0.000 0.249 87 I C 2.601 178.695 176.117 -0.038 0.000 1.122 87 I CA 1.024 62.305 61.300 -0.033 0.000 1.431 87 I CB -0.464 37.518 38.000 -0.029 0.000 1.087 87 I HN 0.195 nan 8.210 nan 0.000 0.424 88 G N 0.276 109.046 108.800 -0.050 0.000 2.422 88 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 88 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 88 G C 1.535 176.404 174.900 -0.052 0.000 1.140 88 G CA 0.603 45.670 45.100 -0.055 0.000 0.775 88 G HN 0.432 nan 8.290 nan 0.000 0.545 89 E N -0.305 119.863 120.200 -0.054 0.000 2.072 89 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 89 E C 2.424 179.002 176.600 -0.037 0.000 0.985 89 E CA 1.107 57.479 56.400 -0.047 0.000 0.801 89 E CB -0.088 29.585 29.700 -0.045 0.000 0.750 89 E HN 0.389 nan 8.360 nan 0.000 0.452 90 Q N 0.325 120.106 119.800 -0.032 0.000 2.167 90 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 90 Q C 1.789 177.774 176.000 -0.025 0.000 0.970 90 Q CA 1.643 57.430 55.803 -0.026 0.000 0.855 90 Q CB -0.296 28.428 28.738 -0.023 0.000 0.911 90 Q HN 0.361 nan 8.270 nan 0.000 0.438 91 A N 0.092 122.897 122.820 -0.026 0.000 1.902 91 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 91 A C 2.249 179.820 177.584 -0.021 0.000 1.181 91 A CA 1.832 53.856 52.037 -0.022 0.000 0.623 91 A CB -1.108 17.878 19.000 -0.022 0.000 0.818 91 A HN 0.478 nan 8.150 nan 0.000 0.443 92 A N -0.460 122.345 122.820 -0.025 0.000 1.930 92 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 92 A C 2.174 179.742 177.584 -0.027 0.000 1.175 92 A CA 1.389 53.411 52.037 -0.024 0.000 0.627 92 A CB -0.544 18.440 19.000 -0.027 0.000 0.815 92 A HN 0.462 nan 8.150 nan 0.000 0.443 93 L N -0.257 120.948 121.223 -0.030 0.000 2.056 93 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 93 L C 2.710 179.565 176.870 -0.024 0.000 1.078 93 L CA 1.832 56.654 54.840 -0.030 0.000 0.749 93 L CB -0.581 41.460 42.059 -0.031 0.000 0.901 93 L HN 0.739 nan 8.230 nan 0.000 0.433 94 E N -0.621 119.567 120.200 -0.020 0.000 2.204 94 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 94 E C 1.359 177.950 176.600 -0.015 0.000 0.989 94 E CA 1.352 57.742 56.400 -0.017 0.000 0.824 94 E CB -0.042 29.649 29.700 -0.015 0.000 0.756 94 E HN 0.237 nan 8.360 nan 0.000 0.477 95 S N 0.490 116.180 115.700 -0.016 0.000 2.583 95 S HA 0.060 4.528 4.470 -0.003 0.000 0.239 95 S C 0.907 175.498 174.600 -0.015 0.000 0.966 95 S CA -0.172 58.020 58.200 -0.013 0.000 0.973 95 S CB 0.279 63.472 63.200 -0.011 0.000 0.794 95 S HN 0.330 nan 8.310 nan 0.000 0.463 96 E N 2.247 122.436 120.200 -0.019 0.000 2.070 96 E HA -0.244 4.104 4.350 -0.003 0.000 0.197 96 E C 1.546 178.135 176.600 -0.018 0.000 1.004 96 E CA 1.407 57.794 56.400 -0.021 0.000 0.805 96 E CB 0.022 29.707 29.700 -0.025 0.000 0.744 96 E HN 0.587 nan 8.360 nan 0.000 0.451 97 E N 0.254 120.444 120.200 -0.016 0.000 2.077 97 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 97 E C 2.154 178.747 176.600 -0.012 0.000 0.989 97 E CA 1.030 57.422 56.400 -0.014 0.000 0.800 97 E CB -0.091 29.602 29.700 -0.012 0.000 0.746 97 E HN 0.143 nan 8.360 nan 0.000 0.452 98 K N 0.882 121.276 120.400 -0.010 0.000 2.063 98 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 98 K C 2.075 178.671 176.600 -0.007 0.000 1.048 98 K CA 1.121 57.404 56.287 -0.007 0.000 0.928 98 K CB -0.049 32.448 32.500 -0.005 0.000 0.713 98 K HN 0.067 nan 8.250 nan 0.000 0.442 99 I N 0.284 120.849 120.570 -0.009 0.000 2.202 99 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 99 I C 2.706 178.816 176.117 -0.012 0.000 1.091 99 I CA 1.054 62.349 61.300 -0.008 0.000 1.368 99 I CB -0.302 37.692 38.000 -0.010 0.000 1.058 99 I HN 0.218 nan 8.210 nan 0.000 0.410 100 R N 1.220 121.710 120.500 -0.016 0.000 2.096 100 R HA -0.267 4.071 4.340 -0.003 0.000 0.240 100 R C 2.276 178.565 176.300 -0.019 0.000 1.139 100 R CA 2.123 58.212 56.100 -0.020 0.000 0.952 100 R CB -0.323 29.965 30.300 -0.020 0.000 0.854 100 R HN 0.394 nan 8.270 nan 0.000 0.436 101 E N -0.088 120.103 120.200 -0.016 0.000 2.097 101 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 101 E C 1.670 178.261 176.600 -0.015 0.000 1.000 101 E CA 1.782 58.173 56.400 -0.015 0.000 0.804 101 E CB 0.084 29.777 29.700 -0.010 0.000 0.740 101 E HN 0.301 nan 8.360 nan 0.000 0.454 102 V N 1.107 121.014 119.914 -0.011 0.000 2.970 102 V HA -0.149 3.969 4.120 -0.003 0.000 0.260 102 V C 2.091 178.176 176.094 -0.017 0.000 1.100 102 V CA 0.944 63.238 62.300 -0.009 0.000 1.122 102 V CB -0.205 31.618 31.823 0.001 0.000 0.721 102 V HN 0.317 nan 8.190 nan 0.000 0.483 103 L N -0.693 120.516 121.223 -0.023 0.000 2.592 103 L HA 0.144 4.482 4.340 -0.003 0.000 0.227 103 L C 0.980 177.819 176.870 -0.051 0.000 1.127 103 L CA -0.009 54.810 54.840 -0.034 0.000 0.884 103 L CB -0.085 41.957 42.059 -0.030 0.000 1.065 103 L HN 0.321 nan 8.230 nan 0.000 0.457 104 Q N 0.878 120.650 119.800 -0.047 0.000 2.361 104 Q HA -0.071 4.267 4.340 -0.003 0.000 0.276 104 Q C 0.164 176.115 176.000 -0.083 0.000 1.022 104 Q CA 0.590 56.358 55.803 -0.057 0.000 0.898 104 Q CB 0.492 29.205 28.738 -0.041 0.000 1.246 104 Q HN 0.215 nan 8.270 nan 0.000 0.410 105 D N 0.480 120.812 120.400 -0.113 0.000 2.983 105 D HA -0.143 4.495 4.640 -0.003 0.000 0.225 105 D C -0.679 175.451 176.300 -0.284 0.000 1.174 105 D CA 1.143 55.038 54.000 -0.175 0.000 0.831 105 D CB -1.186 39.551 40.800 -0.105 0.000 1.104 105 D HN 0.422 nan 8.370 nan 0.000 0.421 106 T N -0.292 114.114 114.554 -0.248 0.000 2.795 106 T HA 0.253 4.601 4.350 -0.003 0.000 0.282 106 T C 1.265 175.790 174.700 -0.292 0.000 0.980 106 T CA -0.514 61.448 62.100 -0.229 0.000 1.012 106 T CB 1.570 70.379 68.868 -0.100 0.000 0.936 106 T HN 0.089 nan 8.240 nan 0.000 0.457 107 H N 1.952 121.010 119.070 -0.020 0.000 2.486 107 H HA 0.333 4.887 4.556 -0.004 0.000 0.287 107 H C 0.439 175.743 175.328 -0.041 0.000 1.010 107 H CA 0.446 56.479 56.048 -0.025 0.000 1.324 107 H CB 0.518 30.268 29.762 -0.019 0.000 1.446 107 H HN 0.409 nan 8.280 nan 0.000 0.537 108 M N 0.600 120.238 119.600 0.064 0.000 2.470 108 M HA 0.439 4.916 4.480 -0.003 0.000 0.285 108 M C -2.074 174.203 176.300 -0.039 0.000 1.213 108 M CA -0.584 54.700 55.300 -0.026 0.000 0.901 108 M CB 2.780 35.362 32.600 -0.031 0.000 1.718 108 M HN -0.247 nan 8.290 nan 0.000 0.469 109 V N 3.425 123.263 119.914 -0.126 0.000 2.808 109 V HA 0.572 4.689 4.120 -0.003 0.000 0.308 109 V C -1.556 174.434 176.094 -0.173 0.000 1.099 109 V CA -0.553 61.713 62.300 -0.057 0.000 0.920 109 V CB 2.333 34.141 31.823 -0.026 0.000 1.014 109 V HN 0.743 nan 8.190 nan 0.000 0.425 110 F N 4.185 124.121 119.950 -0.023 0.000 2.426 110 F HA 0.629 5.155 4.527 -0.002 0.000 0.348 110 F C 0.157 175.962 175.800 0.007 0.000 1.124 110 F CA -0.498 57.495 58.000 -0.012 0.000 1.008 110 F CB 1.480 40.468 39.000 -0.019 0.000 1.139 110 F HN 0.205 nan 8.300 nan 0.000 0.452 111 I N 2.912 123.572 120.570 0.149 0.000 2.330 111 I HA 0.304 4.472 4.170 -0.003 0.000 0.289 111 I C -0.036 176.156 176.117 0.126 0.000 1.001 111 I CA -0.245 61.129 61.300 0.122 0.000 1.193 111 I CB 1.709 39.761 38.000 0.087 0.000 1.345 111 I HN 0.487 nan 8.210 nan 0.000 0.461 112 T N 5.189 119.822 114.554 0.132 0.000 2.863 112 T HA 0.895 5.243 4.350 -0.003 0.000 0.285 112 T C -0.862 173.909 174.700 0.119 0.000 1.009 112 T CA -0.348 61.818 62.100 0.111 0.000 0.989 112 T CB 1.433 70.369 68.868 0.114 0.000 1.004 112 T HN 0.784 nan 8.240 nan 0.000 0.455 113 A N 2.185 125.073 122.820 0.114 0.000 2.566 113 A HA 0.760 5.078 4.320 -0.003 0.000 0.290 113 A C -0.409 177.272 177.584 0.161 0.000 1.071 113 A CA -0.461 51.675 52.037 0.165 0.000 0.658 113 A CB 0.743 19.916 19.000 0.289 0.000 1.285 113 A HN 1.142 nan 8.150 nan 0.000 0.427 114 G N 0.233 109.139 108.800 0.175 0.000 2.384 114 G HA2 0.570 4.528 3.960 -0.003 0.000 0.316 114 G HA3 0.570 4.528 3.960 -0.003 0.000 0.316 114 G C -0.792 174.291 174.900 0.305 0.000 1.160 114 G CA -0.261 44.934 45.100 0.157 0.000 0.936 114 G HN 0.345 nan 8.290 nan 0.000 0.455 115 F N 1.135 121.077 119.950 -0.012 0.000 2.382 115 F HA 0.582 5.106 4.527 -0.004 0.000 0.331 115 F C 1.377 177.169 175.800 -0.013 0.000 1.121 115 F CA 0.223 58.216 58.000 -0.010 0.000 1.183 115 F CB 1.945 40.940 39.000 -0.009 0.000 1.207 115 F HN 0.706 nan 8.300 nan 0.000 0.555 116 G N 0.788 109.631 108.800 0.072 0.000 2.901 116 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.194 116 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.194 116 G C 0.337 175.229 174.900 -0.014 0.000 1.020 116 G CA -0.189 44.931 45.100 0.033 0.000 0.787 116 G HN 1.127 nan 8.290 nan 0.000 0.477 117 G N -0.538 108.240 108.800 -0.037 0.000 2.702 117 G HA2 0.585 4.543 3.960 -0.003 0.000 0.254 117 G HA3 0.585 4.543 3.960 -0.003 0.000 0.254 117 G C 1.144 175.993 174.900 -0.084 0.000 1.380 117 G CA 0.354 45.426 45.100 -0.046 0.000 1.042 117 G HN 1.047 nan 8.290 nan 0.000 0.557 118 G N -1.534 107.224 108.800 -0.070 0.000 2.459 118 G HA2 0.097 4.055 3.960 -0.003 0.000 0.213 118 G HA3 0.097 4.055 3.960 -0.003 0.000 0.213 118 G C 1.542 176.384 174.900 -0.098 0.000 1.155 118 G CA 1.641 46.692 45.100 -0.082 0.000 0.811 118 G HN 0.547 nan 8.290 nan 0.000 0.534 119 T N 0.913 115.421 114.554 -0.077 0.000 2.735 119 T HA 0.066 4.414 4.350 -0.003 0.000 0.256 119 T C 2.526 177.173 174.700 -0.088 0.000 1.042 119 T CA 1.247 63.307 62.100 -0.067 0.000 1.147 119 T CB -0.682 68.164 68.868 -0.037 0.000 0.865 119 T HN 0.270 nan 8.240 nan 0.000 0.421 120 G N 1.457 110.213 108.800 -0.074 0.000 2.446 120 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 120 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 120 G C 1.714 176.422 174.900 -0.319 0.000 1.168 120 G CA 1.643 46.712 45.100 -0.051 0.000 0.771 120 G HN 0.474 nan 8.290 nan 0.000 0.551 121 T N 0.739 114.964 114.554 -0.549 0.000 2.708 121 T HA -0.013 4.335 4.350 -0.003 0.000 0.266 121 T C 2.464 176.790 174.700 -0.624 0.000 1.037 121 T CA 1.518 62.984 62.100 -1.056 0.000 1.146 121 T CB -0.508 67.987 68.868 -0.621 0.000 0.865 121 T HN 0.357 nan 8.240 nan 0.000 0.435 122 G N 0.541 109.152 108.800 -0.316 0.000 2.426 122 G HA2 0.186 4.144 3.960 -0.003 0.000 0.214 122 G HA3 0.186 4.144 3.960 -0.003 0.000 0.214 122 G C 1.719 176.548 174.900 -0.117 0.000 1.156 122 G CA 0.661 45.653 45.100 -0.181 0.000 0.802 122 G HN 0.565 nan 8.290 nan 0.000 0.534 123 A N 0.601 123.362 122.820 -0.098 0.000 2.021 123 A HA 0.226 4.544 4.320 -0.003 0.000 0.216 123 A C 2.588 180.166 177.584 -0.010 0.000 1.163 123 A CA 1.708 53.717 52.037 -0.046 0.000 0.676 123 A CB -0.293 18.689 19.000 -0.030 0.000 0.818 123 A HN 0.240 nan 8.150 nan 0.000 0.453 124 S N 0.781 116.488 115.700 0.012 0.000 2.370 124 S HA -0.091 4.377 4.470 -0.003 0.000 0.226 124 S C -0.431 174.237 174.600 0.113 0.000 1.033 124 S CA 1.852 60.118 58.200 0.111 0.000 1.011 124 S CB -1.055 62.319 63.200 0.288 0.000 0.852 124 S HN 0.468 nan 8.310 nan 0.000 0.457 125 P HA 0.016 nan 4.420 nan 0.000 0.219 125 P C 1.423 178.732 177.300 0.016 0.000 1.150 125 P CA 0.614 63.784 63.100 0.117 0.000 0.814 125 P CB -0.042 31.736 31.700 0.131 0.000 0.787 126 V N -0.445 119.455 119.914 -0.024 0.000 2.379 126 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 126 V C 2.290 178.350 176.094 -0.057 0.000 1.044 126 V CA 1.514 63.770 62.300 -0.074 0.000 1.036 126 V CB -1.000 30.789 31.823 -0.057 0.000 0.664 126 V HN 0.049 nan 8.190 nan 0.000 0.453 127 I N 0.605 121.166 120.570 -0.015 0.000 2.226 127 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 127 I C 2.668 178.785 176.117 -0.001 0.000 1.100 127 I CA 1.461 62.759 61.300 -0.004 0.000 1.374 127 I CB -0.574 37.438 38.000 0.020 0.000 1.057 127 I HN 0.290 nan 8.210 nan 0.000 0.413 128 A N 0.789 123.622 122.820 0.021 0.000 1.902 128 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 128 A C 2.402 179.998 177.584 0.020 0.000 1.181 128 A CA 1.985 54.045 52.037 0.038 0.000 0.623 128 A CB -0.541 18.514 19.000 0.092 0.000 0.818 128 A HN 0.362 nan 8.150 nan 0.000 0.443 129 K N -0.239 120.131 120.400 -0.049 0.000 2.026 129 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 129 K C 1.835 178.390 176.600 -0.075 0.000 1.048 129 K CA 1.669 57.872 56.287 -0.140 0.000 0.929 129 K CB -0.346 31.861 32.500 -0.489 0.000 0.713 129 K HN 0.502 nan 8.250 nan 0.000 0.439 130 I N 1.001 121.529 120.570 -0.070 0.000 2.208 130 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 130 I C 2.515 178.614 176.117 -0.029 0.000 1.097 130 I CA 1.307 62.579 61.300 -0.047 0.000 1.363 130 I CB -0.386 37.590 38.000 -0.040 0.000 1.051 130 I HN 0.289 nan 8.210 nan 0.000 0.413 131 A N 0.623 123.430 122.820 -0.022 0.000 1.873 131 A HA -0.239 4.078 4.320 -0.003 0.000 0.215 131 A C 2.360 179.935 177.584 -0.016 0.000 1.186 131 A CA 1.824 53.848 52.037 -0.020 0.000 0.616 131 A CB -0.494 18.495 19.000 -0.018 0.000 0.823 131 A HN 0.306 nan 8.150 nan 0.000 0.442 132 K N -0.132 120.266 120.400 -0.002 0.000 2.147 132 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 132 K C 1.841 178.445 176.600 0.007 0.000 1.049 132 K CA 1.491 57.782 56.287 0.007 0.000 0.936 132 K CB -0.149 32.373 32.500 0.037 0.000 0.722 132 K HN 0.598 nan 8.250 nan 0.000 0.446 133 E N -0.158 120.044 120.200 0.002 0.000 2.204 133 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 133 E C 1.503 178.098 176.600 -0.008 0.000 0.990 133 E CA 1.172 57.571 56.400 -0.001 0.000 0.821 133 E CB 0.014 29.706 29.700 -0.013 0.000 0.750 133 E HN 0.402 nan 8.360 nan 0.000 0.477 134 M N -1.028 118.563 119.600 -0.014 0.000 2.561 134 M HA 0.110 4.588 4.480 -0.003 0.000 0.238 134 M C 1.076 177.365 176.300 -0.018 0.000 1.131 134 M CA 0.502 55.791 55.300 -0.020 0.000 1.046 134 M CB 0.899 33.482 32.600 -0.029 0.000 1.532 134 M HN 0.225 nan 8.290 nan 0.000 0.497 135 G N 1.569 110.362 108.800 -0.012 0.000 2.143 135 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.249 135 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.249 135 G C 0.100 174.994 174.900 -0.010 0.000 0.981 135 G CA -0.312 44.784 45.100 -0.008 0.000 0.665 135 G HN 0.465 nan 8.290 nan 0.000 0.528 136 I N 0.678 121.236 120.570 -0.020 0.000 2.529 136 I HA 0.265 4.433 4.170 -0.003 0.000 0.284 136 I C 0.960 177.055 176.117 -0.036 0.000 1.082 136 I CA -0.915 60.369 61.300 -0.027 0.000 1.406 136 I CB 1.033 39.009 38.000 -0.040 0.000 1.405 136 I HN 0.095 nan 8.210 nan 0.000 0.548 137 L N 7.168 128.365 121.223 -0.043 0.000 2.530 137 L HA 0.121 4.459 4.340 -0.003 0.000 0.273 137 L C -0.070 176.725 176.870 -0.126 0.000 1.141 137 L CA 0.864 55.657 54.840 -0.077 0.000 0.905 137 L CB -0.070 41.939 42.059 -0.084 0.000 1.202 137 L HN 0.533 nan 8.230 nan 0.000 0.473 138 T N 5.195 119.682 114.554 -0.111 0.000 2.770 138 T HA 0.491 4.839 4.350 -0.003 0.000 0.297 138 T C -0.309 174.299 174.700 -0.153 0.000 0.997 138 T CA -0.404 61.624 62.100 -0.120 0.000 0.949 138 T CB 0.838 69.675 68.868 -0.052 0.000 0.941 138 T HN 0.308 nan 8.240 nan 0.000 0.457 139 V N 2.877 122.639 119.914 -0.254 0.000 2.417 139 V HA 0.785 4.903 4.120 -0.003 0.000 0.291 139 V C 0.083 176.105 176.094 -0.121 0.000 1.024 139 V CA -0.938 61.214 62.300 -0.247 0.000 0.861 139 V CB 1.464 32.991 31.823 -0.493 0.000 0.985 139 V HN 1.015 nan 8.190 nan 0.000 0.436 140 A N 6.350 129.139 122.820 -0.052 0.000 2.318 140 A HA 0.905 5.223 4.320 -0.003 0.000 0.324 140 A C -0.722 176.856 177.584 -0.010 0.000 1.170 140 A CA -0.494 51.536 52.037 -0.010 0.000 0.810 140 A CB 0.738 19.724 19.000 -0.023 0.000 1.198 140 A HN 0.782 nan 8.150 nan 0.000 0.484 141 I N 3.949 124.531 120.570 0.021 0.000 2.466 141 I HA 0.422 4.590 4.170 -0.003 0.000 0.279 141 I C -0.436 175.653 176.117 -0.047 0.000 1.033 141 I CA -0.724 60.579 61.300 0.004 0.000 1.123 141 I CB 1.461 39.506 38.000 0.075 0.000 1.237 141 I HN 0.535 nan 8.210 nan 0.000 0.460 142 V N 1.990 121.812 119.914 -0.153 0.000 3.074 142 V HA 0.834 4.951 4.120 -0.003 0.000 0.314 142 V C -0.028 175.935 176.094 -0.219 0.000 1.117 142 V CA -0.498 61.658 62.300 -0.240 0.000 1.014 142 V CB 1.917 33.360 31.823 -0.632 0.000 1.057 142 V HN 0.681 nan 8.190 nan 0.000 0.438 143 T N -0.342 114.115 114.554 -0.162 0.000 2.940 143 T HA 0.785 5.133 4.350 -0.003 0.000 0.288 143 T C -0.001 174.640 174.700 -0.098 0.000 1.033 143 T CA -0.042 61.985 62.100 -0.121 0.000 1.033 143 T CB 1.512 70.335 68.868 -0.077 0.000 1.079 143 T HN 1.409 nan 8.240 nan 0.000 0.496 144 T N 0.209 114.700 114.554 -0.104 0.000 2.895 144 T HA 0.647 4.995 4.350 -0.003 0.000 0.283 144 T C -2.718 171.917 174.700 -0.109 0.000 1.014 144 T CA -2.071 59.996 62.100 -0.053 0.000 1.037 144 T CB 1.131 69.969 68.868 -0.050 0.000 1.006 144 T HN 0.608 nan 8.240 nan 0.000 0.468 145 P HA 0.144 nan 4.420 nan 0.000 0.270 145 P C -0.503 176.699 177.300 -0.164 0.000 1.223 145 P CA -0.462 62.588 63.100 -0.084 0.000 0.785 145 P CB 0.379 32.072 31.700 -0.012 0.000 0.923 146 F N 0.278 120.103 119.950 -0.209 0.000 2.444 146 F HA 0.016 4.541 4.527 -0.003 0.000 0.331 146 F C 2.230 177.857 175.800 -0.288 0.000 1.167 146 F CA 0.026 57.848 58.000 -0.296 0.000 1.262 146 F CB -0.237 38.367 39.000 -0.660 0.000 1.196 146 F HN 0.382 nan 8.300 nan 0.000 0.583 147 Y N 2.289 122.594 120.300 0.009 0.000 2.165 147 Y HA -0.316 4.231 4.550 -0.004 0.000 0.286 147 Y C 2.113 178.023 175.900 0.018 0.000 1.155 147 Y CA 1.726 59.838 58.100 0.020 0.000 1.164 147 Y CB -0.820 37.694 38.460 0.089 0.000 0.978 147 Y HN 0.476 nan 8.280 nan 0.000 0.513 148 F N 0.191 120.141 119.950 -0.000 0.000 2.408 148 F HA -0.028 4.497 4.527 -0.003 0.000 0.300 148 F C 1.603 177.343 175.800 -0.099 0.000 1.090 148 F CA 1.214 59.130 58.000 -0.140 0.000 1.427 148 F CB -1.120 37.853 39.000 -0.046 0.000 1.070 148 F HN 0.091 nan 8.300 nan 0.000 0.549 149 E N 0.978 120.938 120.200 -0.400 0.000 2.418 149 E HA 0.254 4.602 4.350 -0.003 0.000 0.197 149 E C 1.220 177.774 176.600 -0.076 0.000 1.026 149 E CA 0.460 56.759 56.400 -0.167 0.000 0.862 149 E CB -0.338 29.242 29.700 -0.200 0.000 0.799 149 E HN 0.602 nan 8.360 nan 0.000 0.518 150 G N 1.177 109.891 108.800 -0.144 0.000 2.619 150 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.686 150 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.686 150 G C -2.176 172.682 174.900 -0.069 0.000 1.256 150 G CA -0.400 44.635 45.100 -0.108 0.000 0.826 150 G HN -0.100 nan 8.290 nan 0.000 0.619 151 P HA -0.021 nan 4.420 nan 0.000 0.218 151 P C 1.260 178.560 177.300 0.001 0.000 1.152 151 P CA 1.646 64.742 63.100 -0.006 0.000 0.826 151 P CB 0.157 31.860 31.700 0.005 0.000 0.790 152 E N 0.071 120.269 120.200 -0.003 0.000 2.077 152 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 152 E C 2.397 178.998 176.600 0.002 0.000 0.989 152 E CA 0.958 57.359 56.400 0.001 0.000 0.800 152 E CB -0.287 29.413 29.700 -0.000 0.000 0.746 152 E HN 0.078 nan 8.360 nan 0.000 0.452 153 R N 0.730 121.231 120.500 0.001 0.000 2.073 153 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 153 R C 2.290 178.600 176.300 0.016 0.000 1.134 153 R CA 0.860 56.964 56.100 0.007 0.000 0.952 153 R CB -0.460 29.843 30.300 0.004 0.000 0.850 153 R HN 0.134 nan 8.270 nan 0.000 0.433 154 L N 1.134 122.365 121.223 0.014 0.000 2.046 154 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 154 L C 2.060 178.950 176.870 0.035 0.000 1.077 154 L CA 1.965 56.822 54.840 0.028 0.000 0.747 154 L CB -0.590 41.487 42.059 0.031 0.000 0.896 154 L HN 0.160 nan 8.230 nan 0.000 0.432 155 K N -0.414 120.001 120.400 0.025 0.000 2.057 155 K HA -0.225 4.093 4.320 -0.003 0.000 0.207 155 K C 2.134 178.748 176.600 0.023 0.000 1.049 155 K CA 1.732 58.033 56.287 0.024 0.000 0.931 155 K CB -0.073 32.437 32.500 0.016 0.000 0.714 155 K HN 0.337 nan 8.250 nan 0.000 0.440 156 K N 0.078 120.486 120.400 0.014 0.000 2.057 156 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 156 K C 2.188 178.797 176.600 0.016 0.000 1.049 156 K CA 1.316 57.601 56.287 -0.003 0.000 0.931 156 K CB -0.190 32.297 32.500 -0.023 0.000 0.714 156 K HN 0.221 nan 8.250 nan 0.000 0.440 157 A N 1.562 124.421 122.820 0.064 0.000 1.877 157 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 157 A C 2.147 179.851 177.584 0.199 0.000 1.186 157 A CA 1.357 53.502 52.037 0.180 0.000 0.620 157 A CB -0.628 18.477 19.000 0.175 0.000 0.822 157 A HN 0.179 nan 8.150 nan 0.000 0.443 158 I N -0.399 120.236 120.570 0.108 0.000 2.179 158 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 158 I C 2.436 178.604 176.117 0.085 0.000 1.088 158 I CA 1.355 62.706 61.300 0.085 0.000 1.357 158 I CB -0.374 37.656 38.000 0.050 0.000 1.051 158 I HN 0.298 nan 8.210 nan 0.000 0.409 159 E N 0.827 121.063 120.200 0.061 0.000 2.153 159 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 159 E C 2.224 178.860 176.600 0.060 0.000 0.988 159 E CA 1.295 57.721 56.400 0.044 0.000 0.811 159 E CB -0.502 29.209 29.700 0.017 0.000 0.746 159 E HN 0.570 nan 8.360 nan 0.000 0.466 160 G N 1.098 109.943 108.800 0.075 0.000 2.402 160 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 160 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 160 G C 1.739 176.833 174.900 0.323 0.000 1.162 160 G CA 0.354 45.499 45.100 0.077 0.000 0.777 160 G HN 0.184 nan 8.290 nan 0.000 0.539 161 L N -0.050 121.385 121.223 0.353 0.000 2.131 161 L HA -0.065 4.272 4.340 -0.003 0.000 0.210 161 L C 2.930 179.872 176.870 0.121 0.000 1.092 161 L CA 1.155 56.128 54.840 0.221 0.000 0.759 161 L CB -0.245 41.874 42.059 0.100 0.000 0.903 161 L HN 0.199 nan 8.230 nan 0.000 0.435 162 K N -0.008 120.448 120.400 0.094 0.000 2.147 162 K HA -0.171 4.147 4.320 -0.003 0.000 0.205 162 K C 2.101 178.730 176.600 0.048 0.000 1.049 162 K CA 1.209 57.526 56.287 0.050 0.000 0.936 162 K CB 0.002 32.525 32.500 0.037 0.000 0.722 162 K HN 0.287 nan 8.250 nan 0.000 0.446 163 K N 0.429 120.881 120.400 0.085 0.000 2.098 163 K HA -0.050 4.268 4.320 -0.003 0.000 0.203 163 K C 2.045 178.734 176.600 0.147 0.000 1.051 163 K CA 0.454 56.805 56.287 0.106 0.000 0.957 163 K CB -0.090 32.477 32.500 0.112 0.000 0.738 163 K HN -0.024 nan 8.250 nan 0.000 0.447 164 L N 2.061 123.391 121.223 0.178 0.000 2.042 164 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 164 L C 2.375 179.293 176.870 0.080 0.000 1.076 164 L CA 1.652 56.603 54.840 0.185 0.000 0.749 164 L CB -0.434 41.767 42.059 0.236 0.000 0.893 164 L HN 0.063 nan 8.230 nan 0.000 0.432 165 R N -0.125 120.392 120.500 0.030 0.000 2.117 165 R HA -0.228 4.110 4.340 -0.003 0.000 0.243 165 R C 2.061 178.305 176.300 -0.094 0.000 1.143 165 R CA 2.025 58.108 56.100 -0.027 0.000 0.968 165 R CB -0.199 30.086 30.300 -0.025 0.000 0.863 165 R HN 0.428 nan 8.270 nan 0.000 0.444 166 K N -1.018 119.267 120.400 -0.192 0.000 2.439 166 K HA -0.063 4.255 4.320 -0.003 0.000 0.197 166 K C 0.480 176.707 176.600 -0.620 0.000 1.041 166 K CA 0.716 56.745 56.287 -0.429 0.000 0.970 166 K CB 0.168 32.301 32.500 -0.612 0.000 0.773 166 K HN 0.419 nan 8.250 nan 0.000 0.479 167 H N -0.377 118.698 119.070 0.008 0.000 2.649 167 H HA 0.149 4.703 4.556 -0.004 0.000 0.258 167 H C -0.099 175.226 175.328 -0.004 0.000 1.165 167 H CA -0.215 55.835 56.048 0.003 0.000 1.006 167 H CB 0.270 30.038 29.762 0.010 0.000 1.743 167 H HN -0.048 nan 8.280 nan 0.000 0.609 168 V N -2.910 117.031 119.914 0.045 0.000 3.074 168 V HA 0.412 4.530 4.120 -0.003 0.000 0.314 168 V C 0.501 176.584 176.094 -0.018 0.000 1.117 168 V CA -0.828 61.480 62.300 0.013 0.000 1.014 168 V CB 3.102 34.925 31.823 0.000 0.000 1.057 168 V HN -0.136 nan 8.190 nan 0.000 0.438 169 D N 0.479 120.856 120.400 -0.038 0.000 2.197 169 D HA 0.134 4.772 4.640 -0.003 0.000 0.212 169 D C 0.409 176.679 176.300 -0.052 0.000 0.963 169 D CA 1.477 55.449 54.000 -0.046 0.000 0.864 169 D CB 0.610 41.374 40.800 -0.060 0.000 1.009 169 D HN 0.722 nan 8.370 nan 0.000 0.479 170 T N 0.672 115.188 114.554 -0.064 0.000 2.881 170 T HA 0.495 4.843 4.350 -0.003 0.000 0.290 170 T C -0.726 173.940 174.700 -0.056 0.000 1.000 170 T CA -0.499 61.565 62.100 -0.059 0.000 0.978 170 T CB 2.341 71.169 68.868 -0.067 0.000 0.997 170 T HN -0.104 nan 8.240 nan 0.000 0.443 171 L N 4.531 125.725 121.223 -0.048 0.000 2.342 171 L HA 0.630 4.968 4.340 -0.003 0.000 0.276 171 L C -1.278 175.559 176.870 -0.055 0.000 0.997 171 L CA -0.823 53.984 54.840 -0.055 0.000 0.838 171 L CB 0.574 42.600 42.059 -0.056 0.000 1.224 171 L HN 0.654 nan 8.230 nan 0.000 0.416 172 I N 5.603 126.141 120.570 -0.052 0.000 2.307 172 I HA 0.302 4.470 4.170 -0.003 0.000 0.289 172 I C -0.099 175.973 176.117 -0.076 0.000 1.021 172 I CA -0.287 60.986 61.300 -0.045 0.000 1.224 172 I CB 1.233 39.226 38.000 -0.012 0.000 1.376 172 I HN 0.456 nan 8.210 nan 0.000 0.470 173 K N 7.981 128.331 120.400 -0.084 0.000 2.240 173 K HA 0.553 4.871 4.320 -0.003 0.000 0.271 173 K C -0.975 175.573 176.600 -0.087 0.000 1.018 173 K CA -0.541 55.678 56.287 -0.114 0.000 0.874 173 K CB 1.122 33.554 32.500 -0.113 0.000 1.098 173 K HN 0.570 nan 8.250 nan 0.000 0.458 174 I N 3.000 123.513 120.570 -0.095 0.000 2.330 174 I HA 0.040 4.208 4.170 -0.003 0.000 0.289 174 I C 0.240 176.296 176.117 -0.102 0.000 1.001 174 I CA -0.503 60.750 61.300 -0.077 0.000 1.193 174 I CB 1.772 39.738 38.000 -0.058 0.000 1.345 174 I HN 0.515 nan 8.210 nan 0.000 0.461 175 S N 5.318 120.963 115.700 -0.092 0.000 2.448 175 S HA 0.154 4.622 4.470 -0.003 0.000 0.279 175 S C 1.120 175.619 174.600 -0.169 0.000 1.195 175 S CA -0.527 57.605 58.200 -0.113 0.000 1.051 175 S CB 0.241 63.398 63.200 -0.071 0.000 0.948 175 S HN 0.539 nan 8.310 nan 0.000 0.493 176 N N 5.055 123.562 118.700 -0.322 0.000 2.309 176 N HA -0.075 4.663 4.740 -0.003 0.000 0.182 176 N C 1.246 176.527 175.510 -0.380 0.000 1.018 176 N CA 0.713 53.385 53.050 -0.630 0.000 0.876 176 N CB -0.321 37.269 38.487 -1.496 0.000 0.972 176 N HN 0.624 nan 8.380 nan 0.000 0.434 177 N N 1.092 119.690 118.700 -0.170 0.000 2.166 177 N HA -0.097 4.641 4.740 -0.003 0.000 0.186 177 N C 1.470 177.013 175.510 0.054 0.000 1.019 177 N CA 0.812 53.888 53.050 0.043 0.000 0.856 177 N CB -0.008 38.502 38.487 0.039 0.000 0.993 177 N HN 0.194 nan 8.380 nan 0.000 0.426 178 K N 1.159 121.560 120.400 0.001 0.000 2.097 178 K HA 0.015 4.333 4.320 -0.003 0.000 0.206 178 K C 2.179 178.803 176.600 0.041 0.000 1.049 178 K CA 0.368 56.664 56.287 0.014 0.000 0.933 178 K CB -0.531 31.964 32.500 -0.008 0.000 0.717 178 K HN 0.265 nan 8.250 nan 0.000 0.442 179 L N 0.146 121.397 121.223 0.046 0.000 2.083 179 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 179 L C 2.520 179.487 176.870 0.161 0.000 1.083 179 L CA 0.764 55.662 54.840 0.096 0.000 0.752 179 L CB -0.349 41.775 42.059 0.109 0.000 0.899 179 L HN 0.115 nan 8.230 nan 0.000 0.433 180 M N 0.214 119.959 119.600 0.241 0.000 2.159 180 M HA -0.205 4.273 4.480 -0.003 0.000 0.263 180 M C 1.977 178.350 176.300 0.122 0.000 1.063 180 M CA 1.734 57.176 55.300 0.237 0.000 1.110 180 M CB -0.382 32.413 32.600 0.326 0.000 1.374 180 M HN 0.137 nan 8.290 nan 0.000 0.411 181 E N -0.650 119.606 120.200 0.094 0.000 2.204 181 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 181 E C 1.834 178.461 176.600 0.044 0.000 0.989 181 E CA 1.319 57.752 56.400 0.055 0.000 0.824 181 E CB -0.137 29.586 29.700 0.037 0.000 0.756 181 E HN 0.668 nan 8.360 nan 0.000 0.477 182 E N 0.198 120.429 120.200 0.052 0.000 2.122 182 E HA -0.049 4.299 4.350 -0.003 0.000 0.190 182 E C 0.202 176.826 176.600 0.040 0.000 0.977 182 E CA -0.005 56.419 56.400 0.041 0.000 0.820 182 E CB 0.213 29.939 29.700 0.043 0.000 0.770 182 E HN 0.027 nan 8.360 nan 0.000 0.462 183 L N 1.726 122.980 121.223 0.051 0.000 2.473 183 L HA 0.103 4.441 4.340 -0.003 0.000 0.268 183 L C -1.984 174.898 176.870 0.020 0.000 1.215 183 L CA -1.329 53.533 54.840 0.038 0.000 0.823 183 L CB -0.611 41.475 42.059 0.044 0.000 1.099 183 L HN -0.136 nan 8.230 nan 0.000 0.483 184 P HA 0.087 nan 4.420 nan 0.000 0.269 184 P C 0.440 177.735 177.300 -0.009 0.000 1.215 184 P CA -0.283 62.816 63.100 -0.001 0.000 0.780 184 P CB 0.405 32.102 31.700 -0.006 0.000 0.898 185 R N 2.566 123.061 120.500 -0.008 0.000 2.139 185 R HA -0.198 4.140 4.340 -0.003 0.000 0.243 185 R C 0.421 176.704 176.300 -0.028 0.000 1.145 185 R CA 2.159 58.252 56.100 -0.013 0.000 0.976 185 R CB -0.306 29.989 30.300 -0.010 0.000 0.866 185 R HN 0.542 nan 8.270 nan 0.000 0.449 186 D N -0.146 120.234 120.400 -0.034 0.000 2.559 186 D HA 0.011 4.649 4.640 -0.003 0.000 0.234 186 D C 0.057 176.318 176.300 -0.065 0.000 1.226 186 D CA -0.446 53.525 54.000 -0.049 0.000 0.830 186 D CB 0.078 40.854 40.800 -0.040 0.000 1.028 186 D HN 0.016 nan 8.370 nan 0.000 0.492 187 V N 1.058 120.931 119.914 -0.068 0.000 2.694 187 V HA 0.036 4.154 4.120 -0.003 0.000 0.306 187 V C 0.207 176.223 176.094 -0.131 0.000 1.054 187 V CA -0.092 62.158 62.300 -0.082 0.000 1.161 187 V CB 0.440 32.219 31.823 -0.073 0.000 0.916 187 V HN 0.052 nan 8.190 nan 0.000 0.490 188 K N 6.143 126.472 120.400 -0.118 0.000 2.237 188 K HA 0.194 4.512 4.320 -0.003 0.000 0.270 188 K C 1.100 177.579 176.600 -0.201 0.000 1.015 188 K CA -0.116 56.084 56.287 -0.144 0.000 0.949 188 K CB 1.214 33.660 32.500 -0.090 0.000 0.976 188 K HN 0.791 nan 8.250 nan 0.000 0.472 189 I N 1.884 122.291 120.570 -0.272 0.000 2.185 189 I HA -0.367 3.801 4.170 -0.003 0.000 0.246 189 I C 2.267 178.256 176.117 -0.214 0.000 1.088 189 I CA 1.720 62.796 61.300 -0.374 0.000 1.347 189 I CB 0.104 37.898 38.000 -0.343 0.000 1.041 189 I HN 0.582 nan 8.210 nan 0.000 0.415 190 K N 0.831 121.209 120.400 -0.037 0.000 2.103 190 K HA -0.255 4.063 4.320 -0.003 0.000 0.207 190 K C 1.567 178.211 176.600 0.073 0.000 1.048 190 K CA 2.190 58.531 56.287 0.089 0.000 0.930 190 K CB -0.430 32.105 32.500 0.060 0.000 0.716 190 K HN 0.490 nan 8.250 nan 0.000 0.444 191 D N -0.028 120.369 120.400 -0.005 0.000 2.234 191 D HA -0.058 4.580 4.640 -0.003 0.000 0.205 191 D C 1.711 178.017 176.300 0.010 0.000 0.962 191 D CA 0.935 54.940 54.000 0.009 0.000 0.855 191 D CB 0.106 40.897 40.800 -0.015 0.000 0.951 191 D HN 0.296 nan 8.370 nan 0.000 0.500 192 A N 0.424 123.188 122.820 -0.094 0.000 1.898 192 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 192 A C 2.037 179.682 177.584 0.102 0.000 1.181 192 A CA 0.844 52.814 52.037 -0.111 0.000 0.620 192 A CB -0.978 17.710 19.000 -0.519 0.000 0.819 192 A HN 0.172 nan 8.150 nan 0.000 0.442 193 F N -0.225 119.825 119.950 0.166 0.000 2.259 193 F HA -0.052 4.471 4.527 -0.006 0.000 0.298 193 F C 2.082 177.967 175.800 0.140 0.000 1.088 193 F CA 0.495 58.622 58.000 0.212 0.000 1.358 193 F CB -0.138 38.964 39.000 0.169 0.000 1.040 193 F HN 0.116 nan 8.300 nan 0.000 0.505 194 L N -0.007 121.375 121.223 0.265 0.000 2.093 194 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 194 L C 2.429 179.386 176.870 0.145 0.000 1.085 194 L CA 1.126 56.063 54.840 0.162 0.000 0.755 194 L CB -0.471 41.648 42.059 0.101 0.000 0.904 194 L HN 0.027 nan 8.230 nan 0.000 0.435 195 K N 0.737 121.228 120.400 0.153 0.000 2.057 195 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 195 K C 2.009 178.704 176.600 0.158 0.000 1.049 195 K CA 1.554 57.923 56.287 0.136 0.000 0.931 195 K CB -0.295 32.285 32.500 0.134 0.000 0.714 195 K HN 0.210 nan 8.250 nan 0.000 0.440 196 A N 0.995 123.950 122.820 0.225 0.000 1.902 196 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 196 A C 1.764 179.440 177.584 0.154 0.000 1.181 196 A CA 2.013 54.171 52.037 0.200 0.000 0.623 196 A CB -0.760 18.422 19.000 0.303 0.000 0.818 196 A HN 0.429 nan 8.150 nan 0.000 0.443 197 D N -0.561 119.936 120.400 0.160 0.000 2.104 197 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 197 D C 1.900 178.271 176.300 0.119 0.000 0.994 197 D CA 1.747 55.818 54.000 0.118 0.000 0.830 197 D CB -0.357 40.497 40.800 0.091 0.000 0.959 197 D HN 0.573 nan 8.370 nan 0.000 0.452 198 E N 0.246 120.513 120.200 0.112 0.000 2.110 198 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 198 E C 1.861 178.550 176.600 0.148 0.000 0.988 198 E CA 1.403 57.878 56.400 0.125 0.000 0.804 198 E CB -0.291 29.462 29.700 0.090 0.000 0.745 198 E HN 0.124 nan 8.360 nan 0.000 0.458 199 T N 0.720 115.340 114.554 0.110 0.000 2.737 199 T HA -0.079 4.269 4.350 -0.003 0.000 0.265 199 T C 1.840 176.581 174.700 0.068 0.000 1.038 199 T CA 1.304 63.452 62.100 0.079 0.000 1.144 199 T CB -0.253 68.652 68.868 0.062 0.000 0.866 199 T HN 0.124 nan 8.240 nan 0.000 0.434 200 L N 0.194 121.466 121.223 0.081 0.000 2.046 200 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 200 L C 2.579 179.488 176.870 0.064 0.000 1.077 200 L CA 1.689 56.569 54.840 0.066 0.000 0.747 200 L CB -0.642 41.464 42.059 0.079 0.000 0.896 200 L HN 0.361 nan 8.230 nan 0.000 0.432 201 H N -0.129 118.955 119.070 0.022 0.000 2.290 201 H HA -0.204 4.352 4.556 -0.001 0.000 0.298 201 H C 2.347 177.674 175.328 -0.002 0.000 1.087 201 H CA 1.825 57.882 56.048 0.015 0.000 1.291 201 H CB 0.033 29.807 29.762 0.019 0.000 1.369 201 H HN 0.172 nan 8.280 nan 0.000 0.492 202 Q N -0.121 119.612 119.800 -0.112 0.000 2.096 202 Q HA -0.104 4.234 4.340 -0.003 0.000 0.204 202 Q C 2.620 178.529 176.000 -0.152 0.000 0.982 202 Q CA 1.408 57.120 55.803 -0.151 0.000 0.850 202 Q CB -0.889 27.848 28.738 -0.002 0.000 0.901 202 Q HN 0.703 nan 8.270 nan 0.000 0.422 203 G N 0.032 108.779 108.800 -0.089 0.000 2.404 203 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.215 203 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.215 203 G C 1.644 176.471 174.900 -0.121 0.000 1.174 203 G CA 0.942 46.007 45.100 -0.059 0.000 0.780 203 G HN 0.264 nan 8.290 nan 0.000 0.537 204 V N 0.897 120.684 119.914 -0.211 0.000 2.295 204 V HA -0.145 3.972 4.120 -0.003 0.000 0.246 204 V C 2.673 178.464 176.094 -0.506 0.000 1.049 204 V CA 2.294 64.305 62.300 -0.480 0.000 1.024 204 V CB -0.429 31.152 31.823 -0.403 0.000 0.648 204 V HN 0.428 nan 8.190 nan 0.000 0.447 205 K N 0.191 120.354 120.400 -0.395 0.000 2.026 205 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 205 K C 2.184 178.662 176.600 -0.203 0.000 1.048 205 K CA 1.666 57.764 56.287 -0.315 0.000 0.929 205 K CB -0.670 31.568 32.500 -0.437 0.000 0.713 205 K HN 0.472 nan 8.250 nan 0.000 0.439 206 G N 1.600 110.295 108.800 -0.176 0.000 2.491 206 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 206 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 206 G C 1.525 176.397 174.900 -0.046 0.000 1.180 206 G CA 1.242 46.289 45.100 -0.087 0.000 0.774 206 G HN 0.292 nan 8.290 nan 0.000 0.562 207 I N 1.518 122.072 120.570 -0.025 0.000 2.233 207 I HA -0.167 4.001 4.170 -0.003 0.000 0.243 207 I C 3.235 179.410 176.117 0.097 0.000 1.093 207 I CA 1.483 62.832 61.300 0.081 0.000 1.380 207 I CB -0.386 37.768 38.000 0.257 0.000 1.067 207 I HN 0.361 nan 8.210 nan 0.000 0.413 208 S N 0.647 116.342 115.700 -0.009 0.000 2.382 208 S HA -0.221 4.247 4.470 -0.003 0.000 0.228 208 S C 1.757 176.367 174.600 0.017 0.000 1.027 208 S CA 1.276 59.483 58.200 0.012 0.000 0.991 208 S CB -0.606 62.453 63.200 -0.234 0.000 0.823 208 S HN 0.485 nan 8.310 nan 0.000 0.469 209 E N 1.044 121.236 120.200 -0.013 0.000 2.347 209 E HA 0.079 4.427 4.350 -0.003 0.000 0.196 209 E C 1.796 178.406 176.600 0.016 0.000 1.008 209 E CA 0.588 57.000 56.400 0.019 0.000 0.852 209 E CB -0.362 29.343 29.700 0.008 0.000 0.783 209 E HN 0.571 nan 8.360 nan 0.000 0.505 210 L N 0.298 121.528 121.223 0.011 0.000 2.275 210 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 210 L C 2.071 178.940 176.870 -0.002 0.000 1.119 210 L CA 0.904 55.742 54.840 -0.003 0.000 0.790 210 L CB -0.170 41.888 42.059 -0.002 0.000 0.919 210 L HN 0.192 nan 8.230 nan 0.000 0.443 211 I N -1.260 119.324 120.570 0.023 0.000 2.927 211 I HA -0.104 4.064 4.170 -0.003 0.000 0.268 211 I C 2.487 178.626 176.117 0.038 0.000 1.153 211 I CA 1.143 62.457 61.300 0.023 0.000 1.459 211 I CB -0.129 37.895 38.000 0.039 0.000 1.149 211 I HN 0.249 nan 8.210 nan 0.000 0.443 212 T N -1.979 112.618 114.554 0.070 0.000 3.051 212 T HA 0.122 4.470 4.350 -0.003 0.000 0.255 212 T C 0.858 175.668 174.700 0.184 0.000 1.085 212 T CA 0.121 62.301 62.100 0.135 0.000 1.109 212 T CB -0.065 68.904 68.868 0.168 0.000 0.921 212 T HN 0.046 nan 8.240 nan 0.000 0.488 213 K N 1.829 122.278 120.400 0.081 0.000 2.316 213 K HA 0.361 4.679 4.320 -0.003 0.000 0.267 213 K C 1.046 177.634 176.600 -0.020 0.000 1.025 213 K CA -0.651 55.621 56.287 -0.026 0.000 0.896 213 K CB 1.675 34.128 32.500 -0.078 0.000 1.124 213 K HN 0.040 nan 8.250 nan 0.000 0.451 214 R N 2.337 122.829 120.500 -0.013 0.000 2.115 214 R HA -0.076 4.262 4.340 -0.003 0.000 0.230 214 R C 0.211 176.513 176.300 0.002 0.000 1.111 214 R CA 1.581 57.680 56.100 -0.002 0.000 0.976 214 R CB -0.076 30.235 30.300 0.018 0.000 0.870 214 R HN 0.929 nan 8.270 nan 0.000 0.445 215 G N 0.110 108.917 108.800 0.011 0.000 2.907 215 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.686 215 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.686 215 G C -1.287 173.670 174.900 0.094 0.000 1.115 215 G CA -0.142 44.983 45.100 0.042 0.000 0.760 215 G HN 0.380 nan 8.290 nan 0.000 0.620 216 Y N 3.565 123.859 120.300 -0.009 0.000 2.304 216 Y HA 0.693 5.241 4.550 -0.003 0.000 0.328 216 Y C 0.336 176.249 175.900 0.020 0.000 1.123 216 Y CA -1.560 56.541 58.100 0.002 0.000 1.218 216 Y CB 0.750 39.207 38.460 -0.005 0.000 1.207 216 Y HN 0.532 nan 8.280 nan 0.000 0.495 217 I N 7.795 127.968 120.570 -0.663 0.000 2.355 217 I HA 0.301 4.469 4.170 -0.003 0.000 0.288 217 I C -0.149 175.420 176.117 -0.914 0.000 0.999 217 I CA -0.569 60.388 61.300 -0.571 0.000 1.163 217 I CB 1.283 39.138 38.000 -0.242 0.000 1.316 217 I HN 0.632 nan 8.210 nan 0.000 0.454 218 R N 6.356 126.454 120.500 -0.670 0.000 2.235 218 R HA 0.318 4.656 4.340 -0.003 0.000 0.338 218 R C 0.814 177.027 176.300 -0.146 0.000 1.087 218 R CA -0.344 55.532 56.100 -0.374 0.000 0.948 218 R CB 0.463 30.714 30.300 -0.083 0.000 1.099 218 R HN 0.662 nan 8.270 nan 0.000 0.483 219 L N 2.403 123.562 121.223 -0.107 0.000 2.129 219 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 219 L C 2.341 179.234 176.870 0.039 0.000 1.087 219 L CA 1.936 56.758 54.840 -0.030 0.000 0.757 219 L CB -0.677 41.367 42.059 -0.025 0.000 0.896 219 L HN 0.724 nan 8.230 nan 0.000 0.434 220 T N -4.566 110.017 114.554 0.049 0.000 2.881 220 T HA -0.142 4.206 4.350 -0.003 0.000 0.270 220 T C 1.962 176.747 174.700 0.143 0.000 1.068 220 T CA 1.434 63.603 62.100 0.115 0.000 1.131 220 T CB -0.278 68.646 68.868 0.094 0.000 0.871 220 T HN 0.199 nan 8.240 nan 0.000 0.479 221 S N 2.158 117.904 115.700 0.076 0.000 2.383 221 S HA -0.054 4.414 4.470 -0.003 0.000 0.227 221 S C 2.200 176.832 174.600 0.054 0.000 1.026 221 S CA 1.188 59.421 58.200 0.056 0.000 0.981 221 S CB -0.237 62.978 63.200 0.024 0.000 0.818 221 S HN 0.816 nan 8.310 nan 0.000 0.472 222 R N -0.012 120.523 120.500 0.059 0.000 2.200 222 R HA 0.134 4.472 4.340 -0.003 0.000 0.208 222 R C 1.877 178.227 176.300 0.083 0.000 1.033 222 R CA 0.713 56.843 56.100 0.051 0.000 1.000 222 R CB -0.605 29.716 30.300 0.036 0.000 0.906 222 R HN 0.383 nan 8.270 nan 0.000 0.462 223 F N 2.485 122.428 119.950 -0.012 0.000 2.186 223 F HA 0.123 4.648 4.527 -0.004 0.000 0.299 223 F C 2.289 178.087 175.800 -0.004 0.000 1.090 223 F CA 0.795 58.790 58.000 -0.009 0.000 1.307 223 F CB -0.286 38.710 39.000 -0.007 0.000 1.019 223 F HN 0.075 nan 8.300 nan 0.000 0.489 224 A N 0.879 123.647 122.820 -0.088 0.000 1.933 224 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 224 A C 2.362 179.844 177.584 -0.171 0.000 1.175 224 A CA 1.652 53.590 52.037 -0.165 0.000 0.628 224 A CB -0.654 18.333 19.000 -0.022 0.000 0.814 224 A HN 0.460 nan 8.150 nan 0.000 0.444 225 R N -0.617 119.824 120.500 -0.098 0.000 2.092 225 R HA 0.053 4.391 4.340 -0.003 0.000 0.231 225 R C 1.940 178.177 176.300 -0.105 0.000 1.119 225 R CA 1.409 57.466 56.100 -0.072 0.000 0.970 225 R CB -0.393 29.892 30.300 -0.024 0.000 0.864 225 R HN 0.544 nan 8.270 nan 0.000 0.440 226 I N 0.588 121.073 120.570 -0.142 0.000 2.286 226 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 226 I C 2.583 178.565 176.117 -0.226 0.000 1.104 226 I CA 1.124 62.337 61.300 -0.145 0.000 1.397 226 I CB -0.276 37.667 38.000 -0.095 0.000 1.072 226 I HN 0.272 nan 8.210 nan 0.000 0.417 227 E N 1.215 121.163 120.200 -0.421 0.000 2.058 227 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 227 E C 2.281 178.750 176.600 -0.219 0.000 0.997 227 E CA 1.997 58.142 56.400 -0.425 0.000 0.801 227 E CB 0.035 29.332 29.700 -0.672 0.000 0.746 227 E HN 0.496 nan 8.360 nan 0.000 0.450 228 S N -0.299 115.295 115.700 -0.177 0.000 2.402 228 S HA -0.144 4.324 4.470 -0.003 0.000 0.233 228 S C 1.959 176.513 174.600 -0.076 0.000 1.030 228 S CA 1.468 59.607 58.200 -0.103 0.000 1.003 228 S CB -0.301 62.853 63.200 -0.077 0.000 0.813 228 S HN 0.179 nan 8.310 nan 0.000 0.477 229 V N 0.968 120.834 119.914 -0.080 0.000 2.992 229 V HA 0.221 4.339 4.120 -0.003 0.000 0.250 229 V C 2.251 178.314 176.094 -0.051 0.000 1.090 229 V CA 1.223 63.490 62.300 -0.055 0.000 1.101 229 V CB -0.550 31.247 31.823 -0.045 0.000 0.743 229 V HN 0.481 nan 8.190 nan 0.000 0.468 230 M N -0.703 118.856 119.600 -0.068 0.000 2.465 230 M HA 0.165 4.643 4.480 -0.003 0.000 0.249 230 M C 0.765 177.040 176.300 -0.041 0.000 1.130 230 M CA 0.129 55.398 55.300 -0.051 0.000 1.067 230 M CB 0.173 32.740 32.600 -0.055 0.000 1.394 230 M HN -0.025 nan 8.290 nan 0.000 0.483 231 K N 2.021 122.389 120.400 -0.053 0.000 2.379 231 K HA -0.024 4.294 4.320 -0.003 0.000 0.284 231 K C -0.162 176.426 176.600 -0.019 0.000 1.044 231 K CA 0.589 56.854 56.287 -0.037 0.000 0.974 231 K CB -0.015 32.457 32.500 -0.047 0.000 0.962 231 K HN 0.135 nan 8.250 nan 0.000 0.474 232 D N 2.660 123.055 120.400 -0.008 0.000 2.737 232 D HA -0.255 4.383 4.640 -0.003 0.000 0.233 232 D C 0.281 176.584 176.300 0.005 0.000 1.155 232 D CA 1.081 55.082 54.000 0.001 0.000 0.667 232 D CB -0.892 39.909 40.800 0.001 0.000 1.060 232 D HN 0.610 nan 8.370 nan 0.000 0.427 233 A N -0.152 122.671 122.820 0.004 0.000 2.016 233 A HA 0.402 4.720 4.320 -0.003 0.000 0.217 233 A C 1.696 179.304 177.584 0.040 0.000 1.162 233 A CA 2.059 54.106 52.037 0.016 0.000 0.662 233 A CB 0.046 19.050 19.000 0.008 0.000 0.812 233 A HN 1.106 nan 8.150 nan 0.000 0.450 234 G N -1.335 107.483 108.800 0.030 0.000 2.499 234 G HA2 0.260 4.218 3.960 -0.003 0.000 0.232 234 G HA3 0.260 4.218 3.960 -0.003 0.000 0.232 234 G C 0.369 175.286 174.900 0.029 0.000 1.251 234 G CA -0.153 44.967 45.100 0.034 0.000 0.917 234 G HN 1.704 nan 8.290 nan 0.000 0.580 235 A N -0.196 122.635 122.820 0.019 0.000 2.462 235 A HA 0.779 5.097 4.320 -0.003 0.000 0.243 235 A C 0.746 178.363 177.584 0.054 0.000 1.076 235 A CA 1.617 53.630 52.037 -0.039 0.000 0.773 235 A CB 0.178 19.084 19.000 -0.157 0.000 1.010 235 A HN 2.565 nan 8.150 nan 0.000 0.493 236 A N 2.024 124.849 122.820 0.008 0.000 2.539 236 A HA 0.703 5.021 4.320 -0.003 0.000 0.296 236 A C -0.648 176.939 177.584 0.005 0.000 1.073 236 A CA -0.516 51.581 52.037 0.100 0.000 0.700 236 A CB 0.949 19.976 19.000 0.045 0.000 1.296 236 A HN 0.743 nan 8.150 nan 0.000 0.405 237 I N 1.582 122.196 120.570 0.073 0.000 2.359 237 I HA 0.394 4.562 4.170 -0.003 0.000 0.294 237 I C -0.826 175.137 176.117 -0.256 0.000 0.987 237 I CA -0.669 60.610 61.300 -0.036 0.000 1.225 237 I CB 1.602 39.678 38.000 0.126 0.000 1.366 237 I HN 0.579 nan 8.210 nan 0.000 0.466 238 L N 6.202 127.250 121.223 -0.291 0.000 2.346 238 L HA 0.866 5.204 4.340 -0.003 0.000 0.276 238 L C -0.300 176.310 176.870 -0.433 0.000 1.006 238 L CA 0.063 54.646 54.840 -0.427 0.000 0.817 238 L CB 1.768 43.684 42.059 -0.239 0.000 1.272 238 L HN 0.595 nan 8.230 nan 0.000 0.421 239 G N 5.592 114.014 108.800 -0.631 0.000 2.662 239 G HA2 0.689 4.647 3.960 -0.003 0.000 0.302 239 G HA3 0.689 4.647 3.960 -0.003 0.000 0.302 239 G C -1.558 173.347 174.900 0.007 0.000 1.389 239 G CA -0.423 44.605 45.100 -0.119 0.000 0.998 239 G HN 0.596 nan 8.290 nan 0.000 0.502 240 I N 0.796 121.387 120.570 0.034 0.000 2.647 240 I HA 0.761 4.929 4.170 -0.003 0.000 0.295 240 I C 0.238 176.367 176.117 0.021 0.000 1.078 240 I CA -0.895 60.405 61.300 0.000 0.000 1.048 240 I CB 2.788 40.767 38.000 -0.035 0.000 1.239 240 I HN 0.708 nan 8.210 nan 0.000 0.421 241 G N 3.891 112.690 108.800 -0.002 0.000 2.733 241 G HA2 0.637 4.595 3.960 -0.003 0.000 0.297 241 G HA3 0.637 4.595 3.960 -0.003 0.000 0.297 241 G C -1.425 173.473 174.900 -0.003 0.000 1.422 241 G CA -0.551 44.554 45.100 0.009 0.000 0.942 241 G HN 0.532 nan 8.290 nan 0.000 0.510 242 V N -0.621 119.298 119.914 0.007 0.000 2.715 242 V HA 1.048 5.166 4.120 -0.003 0.000 0.310 242 V C 0.302 176.409 176.094 0.021 0.000 1.054 242 V CA -0.269 62.036 62.300 0.008 0.000 0.928 242 V CB 1.570 33.396 31.823 0.005 0.000 1.007 242 V HN 1.477 nan 8.190 nan 0.000 0.437 243 G N 1.799 110.615 108.800 0.026 0.000 2.619 243 G HA2 0.720 4.678 3.960 -0.003 0.000 0.296 243 G HA3 0.720 4.678 3.960 -0.003 0.000 0.296 243 G C -1.607 173.313 174.900 0.033 0.000 1.334 243 G CA -0.989 44.133 45.100 0.037 0.000 0.934 243 G HN 1.005 nan 8.290 nan 0.000 0.476 244 K N -0.083 120.338 120.400 0.035 0.000 2.523 244 K HA 0.637 4.955 4.320 -0.003 0.000 0.257 244 K C 0.097 176.714 176.600 0.029 0.000 0.932 244 K CA 0.331 56.635 56.287 0.028 0.000 0.812 244 K CB 2.050 34.563 32.500 0.022 0.000 1.326 244 K HN 1.944 nan 8.250 nan 0.000 0.433 245 G N 2.018 110.827 108.800 0.016 0.000 2.582 245 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.222 245 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.222 245 G C 0.411 175.294 174.900 -0.029 0.000 1.311 245 G CA 0.162 45.263 45.100 0.002 0.000 0.915 245 G HN 0.774 nan 8.290 nan 0.000 0.528 246 E N -0.939 119.210 120.200 -0.084 0.000 2.130 246 E HA -0.192 4.156 4.350 -0.003 0.000 0.196 246 E C 1.081 177.481 176.600 -0.334 0.000 0.998 246 E CA 1.524 57.789 56.400 -0.226 0.000 0.806 246 E CB -0.114 29.389 29.700 -0.327 0.000 0.738 246 E HN 0.529 nan 8.360 nan 0.000 0.459 247 H N -0.179 118.904 119.070 0.023 0.000 2.472 247 H HA 0.137 4.691 4.556 -0.003 0.000 0.287 247 H C 1.295 176.640 175.328 0.029 0.000 1.112 247 H CA 0.206 56.269 56.048 0.025 0.000 1.021 247 H CB 0.295 30.067 29.762 0.018 0.000 1.635 247 H HN 0.295 nan 8.280 nan 0.000 0.559 248 R N 0.109 120.663 120.500 0.090 0.000 2.103 248 R HA -0.114 4.224 4.340 -0.003 0.000 0.242 248 R C 2.014 178.367 176.300 0.089 0.000 1.142 248 R CA 1.427 57.573 56.100 0.075 0.000 0.960 248 R CB -0.365 29.964 30.300 0.049 0.000 0.858 248 R HN 0.122 nan 8.270 nan 0.000 0.439 249 A N 2.682 125.564 122.820 0.103 0.000 1.858 249 A HA -0.213 4.105 4.320 -0.003 0.000 0.216 249 A C 2.375 180.034 177.584 0.125 0.000 1.190 249 A CA 1.704 53.815 52.037 0.123 0.000 0.617 249 A CB -0.598 18.482 19.000 0.132 0.000 0.827 249 A HN 0.602 nan 8.150 nan 0.000 0.443 250 R N -0.137 120.430 120.500 0.111 0.000 2.120 250 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 250 R C 1.683 178.017 176.300 0.058 0.000 1.123 250 R CA 1.708 57.849 56.100 0.068 0.000 0.975 250 R CB -0.526 29.795 30.300 0.035 0.000 0.866 250 R HN 0.601 nan 8.270 nan 0.000 0.446 251 E N 1.048 121.292 120.200 0.073 0.000 2.072 251 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 251 E C 2.185 178.817 176.600 0.053 0.000 0.982 251 E CA 1.109 57.542 56.400 0.055 0.000 0.803 251 E CB -0.084 29.654 29.700 0.064 0.000 0.755 251 E HN 0.535 nan 8.360 nan 0.000 0.453 252 A N 1.398 124.258 122.820 0.066 0.000 1.930 252 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 252 A C 2.354 179.982 177.584 0.073 0.000 1.175 252 A CA 1.496 53.567 52.037 0.057 0.000 0.627 252 A CB -0.509 18.522 19.000 0.051 0.000 0.815 252 A HN 0.281 nan 8.150 nan 0.000 0.443 253 A N -0.025 122.869 122.820 0.122 0.000 1.898 253 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 253 A C 2.109 179.733 177.584 0.067 0.000 1.181 253 A CA 1.788 53.934 52.037 0.180 0.000 0.620 253 A CB -0.401 18.719 19.000 0.200 0.000 0.819 253 A HN 0.528 nan 8.150 nan 0.000 0.442 254 K N -0.160 120.259 120.400 0.032 0.000 2.057 254 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 254 K C 2.062 178.672 176.600 0.017 0.000 1.050 254 K CA 1.511 57.800 56.287 0.003 0.000 0.935 254 K CB -0.146 32.352 32.500 -0.003 0.000 0.715 254 K HN 0.394 nan 8.250 nan 0.000 0.439 255 K N 0.379 120.798 120.400 0.032 0.000 2.097 255 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 255 K C 2.179 178.818 176.600 0.065 0.000 1.049 255 K CA 1.300 57.611 56.287 0.039 0.000 0.933 255 K CB -0.079 32.441 32.500 0.035 0.000 0.717 255 K HN 0.131 nan 8.250 nan 0.000 0.442 256 A N 0.965 123.835 122.820 0.083 0.000 1.874 256 A HA -0.065 4.253 4.320 -0.003 0.000 0.214 256 A C 2.035 179.786 177.584 0.278 0.000 1.189 256 A CA 1.163 53.309 52.037 0.182 0.000 0.615 256 A CB -0.263 18.850 19.000 0.189 0.000 0.830 256 A HN 0.143 nan 8.150 nan 0.000 0.443 257 M N -0.791 118.807 119.600 -0.003 0.000 2.447 257 M HA 0.016 4.494 4.480 -0.003 0.000 0.264 257 M C 0.667 176.966 176.300 -0.001 0.000 1.095 257 M CA 0.840 56.030 55.300 -0.184 0.000 1.125 257 M CB 0.039 32.381 32.600 -0.431 0.000 1.389 257 M HN 0.382 nan 8.290 nan 0.000 0.459 258 E N -0.009 120.203 120.200 0.021 0.000 2.496 258 E HA 0.128 4.476 4.350 -0.003 0.000 0.200 258 E C 0.089 176.717 176.600 0.047 0.000 1.016 258 E CA -0.291 56.123 56.400 0.024 0.000 0.962 258 E CB 0.561 30.261 29.700 0.000 0.000 1.071 258 E HN 0.110 nan 8.360 nan 0.000 0.457 259 S N 0.940 116.690 115.700 0.084 0.000 2.568 259 S HA 0.004 4.472 4.470 -0.003 0.000 0.282 259 S C 1.159 175.792 174.600 0.055 0.000 1.338 259 S CA -0.074 58.170 58.200 0.074 0.000 1.045 259 S CB 0.801 64.061 63.200 0.100 0.000 0.873 259 S HN 0.161 nan 8.310 nan 0.000 0.516 260 K N 3.403 123.825 120.400 0.036 0.000 2.148 260 K HA -0.011 4.307 4.320 -0.003 0.000 0.204 260 K C 1.856 178.470 176.600 0.023 0.000 1.050 260 K CA 1.169 57.472 56.287 0.026 0.000 0.942 260 K CB -0.309 32.201 32.500 0.017 0.000 0.724 260 K HN 0.611 nan 8.250 nan 0.000 0.446 261 L N 1.374 122.610 121.223 0.021 0.000 2.187 261 L HA -0.113 4.225 4.340 -0.003 0.000 0.213 261 L C 1.009 177.887 176.870 0.012 0.000 1.100 261 L CA 0.550 55.395 54.840 0.009 0.000 0.765 261 L CB -0.539 41.519 42.059 -0.002 0.000 0.904 261 L HN 0.168 nan 8.230 nan 0.000 0.437 262 I N 0.789 121.381 120.570 0.037 0.000 2.664 262 I HA -0.112 4.056 4.170 -0.003 0.000 0.284 262 I C 1.101 177.241 176.117 0.039 0.000 1.154 262 I CA 0.507 61.838 61.300 0.051 0.000 1.402 262 I CB 0.440 38.497 38.000 0.095 0.000 1.395 262 I HN 0.218 nan 8.210 nan 0.000 0.545 263 E N 3.367 123.584 120.200 0.030 0.000 2.431 263 E HA 0.033 4.381 4.350 -0.003 0.000 0.200 263 E C -0.208 176.449 176.600 0.096 0.000 0.995 263 E CA 0.164 56.586 56.400 0.035 0.000 0.915 263 E CB 0.459 30.158 29.700 -0.003 0.000 0.930 263 E HN 0.526 nan 8.360 nan 0.000 0.496 264 H N 0.544 119.591 119.070 -0.038 0.000 2.717 264 H HA 0.228 4.782 4.556 -0.003 0.000 0.366 264 H C -2.615 172.741 175.328 0.046 0.000 1.132 264 H CA -2.595 53.436 56.048 -0.028 0.000 1.180 264 H CB 1.523 31.211 29.762 -0.123 0.000 1.678 264 H HN -0.215 nan 8.280 nan 0.000 0.537 265 P HA -0.064 nan 4.420 nan 0.000 0.264 265 P C 0.638 177.929 177.300 -0.016 0.000 1.193 265 P CA 0.106 63.100 63.100 -0.178 0.000 0.763 265 P CB 1.110 32.678 31.700 -0.221 0.000 0.810 266 V N 3.238 123.218 119.914 0.109 0.000 2.867 266 V HA -0.200 3.918 4.120 -0.003 0.000 0.260 266 V C 2.252 178.396 176.094 0.085 0.000 1.099 266 V CA 1.640 64.067 62.300 0.210 0.000 1.122 266 V CB -1.356 30.584 31.823 0.194 0.000 0.708 266 V HN 0.561 nan 8.190 nan 0.000 0.490 267 E N 0.711 120.920 120.200 0.015 0.000 2.267 267 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 267 E C 1.625 178.219 176.600 -0.011 0.000 0.998 267 E CA 1.156 57.544 56.400 -0.020 0.000 0.830 267 E CB -0.198 29.480 29.700 -0.037 0.000 0.751 267 E HN 0.652 nan 8.360 nan 0.000 0.491 268 N N 0.368 119.096 118.700 0.046 0.000 2.412 268 N HA 0.049 4.787 4.740 -0.003 0.000 0.184 268 N C 0.098 175.568 175.510 -0.067 0.000 1.101 268 N CA 0.234 53.348 53.050 0.108 0.000 0.881 268 N CB 0.335 39.018 38.487 0.327 0.000 0.969 268 N HN 0.016 nan 8.380 nan 0.000 0.459 269 A N 0.835 123.438 122.820 -0.361 0.000 2.425 269 A HA 0.272 4.589 4.320 -0.003 0.000 0.249 269 A C 1.227 178.584 177.584 -0.379 0.000 1.084 269 A CA -0.207 51.316 52.037 -0.857 0.000 0.781 269 A CB 0.344 18.821 19.000 -0.872 0.000 1.019 269 A HN 0.260 nan 8.150 nan 0.000 0.490 270 S N 0.569 116.070 115.700 -0.332 0.000 2.517 270 S HA 0.252 4.720 4.470 -0.003 0.000 0.214 270 S C 0.631 175.151 174.600 -0.133 0.000 0.991 270 S CA 0.525 58.625 58.200 -0.166 0.000 0.906 270 S CB -0.057 63.077 63.200 -0.111 0.000 0.789 270 S HN 0.935 nan 8.310 nan 0.000 0.513 271 S N 0.420 116.018 115.700 -0.169 0.000 2.557 271 S HA 0.751 5.219 4.470 -0.003 0.000 0.291 271 S C -1.303 173.254 174.600 -0.073 0.000 1.116 271 S CA -0.798 57.343 58.200 -0.097 0.000 0.992 271 S CB 0.896 64.050 63.200 -0.077 0.000 1.028 271 S HN 0.387 nan 8.310 nan 0.000 0.484 272 I N 4.167 124.728 120.570 -0.015 0.000 2.548 272 I HA 0.383 4.551 4.170 -0.003 0.000 0.287 272 I C -1.054 175.107 176.117 0.074 0.000 1.103 272 I CA -0.854 60.479 61.300 0.056 0.000 1.049 272 I CB 2.221 40.260 38.000 0.064 0.000 1.232 272 I HN 0.315 nan 8.210 nan 0.000 0.429 273 V N 6.646 126.618 119.914 0.097 0.000 2.370 273 V HA 0.387 4.505 4.120 -0.003 0.000 0.283 273 V C -0.850 175.320 176.094 0.126 0.000 1.023 273 V CA -0.486 61.856 62.300 0.070 0.000 0.857 273 V CB 1.616 33.447 31.823 0.014 0.000 0.985 273 V HN 0.461 nan 8.190 nan 0.000 0.443 274 F N 5.225 125.088 119.950 -0.145 0.000 2.507 274 F HA 0.600 5.125 4.527 -0.004 0.000 0.328 274 F C -0.248 175.343 175.800 -0.349 0.000 1.136 274 F CA -0.457 57.382 58.000 -0.268 0.000 0.930 274 F CB 1.517 40.186 39.000 -0.553 0.000 1.166 274 F HN 0.525 nan 8.300 nan 0.000 0.436 275 N N 5.656 124.107 118.700 -0.415 0.000 2.284 275 N HA 0.578 5.316 4.740 -0.003 0.000 0.300 275 N C -1.628 173.727 175.510 -0.259 0.000 1.047 275 N CA -0.460 52.460 53.050 -0.218 0.000 0.821 275 N CB 1.530 39.938 38.487 -0.132 0.000 1.337 275 N HN 0.559 nan 8.380 nan 0.000 0.482 276 I N 1.980 122.529 120.570 -0.035 0.000 2.404 276 I HA 0.307 4.475 4.170 -0.003 0.000 0.293 276 I C -0.412 175.667 176.117 -0.062 0.000 0.992 276 I CA -0.539 60.758 61.300 -0.005 0.000 1.149 276 I CB 1.990 40.102 38.000 0.187 0.000 1.315 276 I HN 0.423 nan 8.210 nan 0.000 0.446 277 T N 5.696 120.207 114.554 -0.071 0.000 2.786 277 T HA 0.777 5.125 4.350 -0.003 0.000 0.283 277 T C -0.436 174.236 174.700 -0.046 0.000 0.992 277 T CA -0.508 61.545 62.100 -0.078 0.000 0.954 277 T CB 1.505 70.339 68.868 -0.057 0.000 0.934 277 T HN 0.728 nan 8.240 nan 0.000 0.440 278 A N 5.003 127.793 122.820 -0.050 0.000 2.602 278 A HA 0.941 5.259 4.320 -0.003 0.000 0.290 278 A C -2.995 174.642 177.584 0.088 0.000 1.114 278 A CA -1.754 50.294 52.037 0.017 0.000 0.683 278 A CB 1.162 20.179 19.000 0.028 0.000 1.281 278 A HN 0.506 nan 8.150 nan 0.000 0.416 279 P HA 0.158 nan 4.420 nan 0.000 0.272 279 P C 0.562 177.993 177.300 0.218 0.000 1.240 279 P CA 0.104 63.282 63.100 0.131 0.000 0.791 279 P CB 0.770 32.517 31.700 0.079 0.000 0.978 280 S N 0.209 116.019 115.700 0.183 0.000 2.465 280 S HA -0.151 4.317 4.470 -0.003 0.000 0.241 280 S C 1.451 176.099 174.600 0.080 0.000 1.000 280 S CA 1.340 59.615 58.200 0.125 0.000 0.964 280 S CB -1.184 62.005 63.200 -0.019 0.000 0.763 280 S HN 0.680 nan 8.310 nan 0.000 0.512 281 N N 0.945 119.693 118.700 0.081 0.000 2.521 281 N HA 0.041 4.779 4.740 -0.003 0.000 0.188 281 N C 0.533 176.089 175.510 0.078 0.000 1.146 281 N CA -0.125 52.958 53.050 0.054 0.000 0.893 281 N CB -0.127 38.380 38.487 0.034 0.000 0.975 281 N HN 0.391 nan 8.380 nan 0.000 0.451 282 I N 1.886 122.538 120.570 0.137 0.000 2.710 282 I HA -0.024 4.144 4.170 -0.003 0.000 0.286 282 I C 0.034 176.224 176.117 0.122 0.000 1.181 282 I CA -0.274 61.107 61.300 0.135 0.000 1.430 282 I CB 0.498 38.600 38.000 0.170 0.000 1.367 282 I HN 0.177 nan 8.210 nan 0.000 0.577 283 R N 5.714 126.263 120.500 0.082 0.000 2.536 283 R HA 0.224 4.562 4.340 -0.003 0.000 0.279 283 R C 0.691 177.029 176.300 0.064 0.000 1.001 283 R CA -0.779 55.358 56.100 0.062 0.000 1.027 283 R CB 1.335 31.657 30.300 0.037 0.000 1.096 283 R HN 0.664 nan 8.270 nan 0.000 0.502 284 M N 1.652 121.280 119.600 0.047 0.000 2.202 284 M HA -0.164 4.314 4.480 -0.003 0.000 0.262 284 M C 1.226 177.551 176.300 0.042 0.000 1.063 284 M CA 1.882 57.200 55.300 0.030 0.000 1.097 284 M CB -0.135 32.467 32.600 0.004 0.000 1.382 284 M HN 0.613 nan 8.290 nan 0.000 0.413 285 E N -0.365 119.864 120.200 0.048 0.000 2.110 285 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 285 E C 1.883 178.553 176.600 0.118 0.000 0.988 285 E CA 1.625 58.074 56.400 0.082 0.000 0.804 285 E CB -0.207 29.529 29.700 0.061 0.000 0.745 285 E HN 0.677 nan 8.360 nan 0.000 0.458 286 E N 0.309 120.563 120.200 0.089 0.000 2.106 286 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 286 E C 2.238 178.901 176.600 0.105 0.000 0.984 286 E CA 1.031 57.489 56.400 0.096 0.000 0.806 286 E CB 0.025 29.776 29.700 0.085 0.000 0.750 286 E HN 0.089 nan 8.360 nan 0.000 0.458 287 V N 1.099 121.063 119.914 0.083 0.000 2.343 287 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 287 V C 2.290 178.404 176.094 0.034 0.000 1.051 287 V CA 2.193 64.518 62.300 0.041 0.000 1.036 287 V CB -0.623 31.145 31.823 -0.093 0.000 0.654 287 V HN 0.310 nan 8.190 nan 0.000 0.451 288 H N 0.736 119.780 119.070 -0.042 0.000 2.353 288 H HA -0.142 4.412 4.556 -0.003 0.000 0.300 288 H C 2.266 177.590 175.328 -0.006 0.000 1.090 288 H CA 2.165 58.189 56.048 -0.041 0.000 1.327 288 H CB -0.027 29.716 29.762 -0.032 0.000 1.383 288 H HN 0.521 nan 8.280 nan 0.000 0.508 289 E N -0.233 119.941 120.200 -0.044 0.000 2.110 289 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 289 E C 2.354 178.905 176.600 -0.083 0.000 0.988 289 E CA 0.787 57.134 56.400 -0.087 0.000 0.804 289 E CB -0.165 29.562 29.700 0.046 0.000 0.745 289 E HN 0.614 nan 8.360 nan 0.000 0.458 290 A N 1.518 124.342 122.820 0.006 0.000 1.933 290 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 290 A C 2.388 179.884 177.584 -0.146 0.000 1.175 290 A CA 1.529 53.575 52.037 0.015 0.000 0.628 290 A CB -0.477 18.660 19.000 0.228 0.000 0.814 290 A HN 0.282 nan 8.150 nan 0.000 0.444 291 A N -0.488 122.279 122.820 -0.088 0.000 1.969 291 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 291 A C 2.195 179.655 177.584 -0.208 0.000 1.169 291 A CA 1.655 53.625 52.037 -0.113 0.000 0.635 291 A CB -0.529 18.444 19.000 -0.046 0.000 0.810 291 A HN 0.537 nan 8.150 nan 0.000 0.445 292 M N -0.781 118.660 119.600 -0.266 0.000 2.296 292 M HA -0.033 4.445 4.480 -0.003 0.000 0.265 292 M C 1.907 178.099 176.300 -0.179 0.000 1.064 292 M CA 1.194 56.353 55.300 -0.235 0.000 1.109 292 M CB -0.442 31.996 32.600 -0.270 0.000 1.396 292 M HN 0.397 nan 8.290 nan 0.000 0.430 293 I N 0.152 120.611 120.570 -0.184 0.000 2.286 293 I HA -0.243 3.924 4.170 -0.003 0.000 0.245 293 I C 2.239 178.227 176.117 -0.215 0.000 1.104 293 I CA 1.116 62.316 61.300 -0.166 0.000 1.397 293 I CB -0.302 37.618 38.000 -0.132 0.000 1.072 293 I HN 0.217 nan 8.210 nan 0.000 0.417 294 I N 0.761 121.143 120.570 -0.314 0.000 2.163 294 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 294 I C 2.724 178.709 176.117 -0.220 0.000 1.085 294 I CA 1.590 62.676 61.300 -0.357 0.000 1.347 294 I CB -0.457 37.243 38.000 -0.500 0.000 1.044 294 I HN 0.171 nan 8.210 nan 0.000 0.408 295 R N 0.231 120.626 120.500 -0.175 0.000 2.105 295 R HA -0.166 4.172 4.340 -0.003 0.000 0.239 295 R C 2.050 178.288 176.300 -0.104 0.000 1.135 295 R CA 0.958 56.986 56.100 -0.120 0.000 0.967 295 R CB -0.239 30.002 30.300 -0.098 0.000 0.861 295 R HN 0.395 nan 8.270 nan 0.000 0.442 296 Q N 0.167 119.900 119.800 -0.111 0.000 2.444 296 Q HA 0.005 4.343 4.340 -0.003 0.000 0.206 296 Q C -0.009 175.938 176.000 -0.089 0.000 0.948 296 Q CA 0.913 56.662 55.803 -0.089 0.000 0.946 296 Q CB 0.270 28.957 28.738 -0.085 0.000 1.027 296 Q HN 0.363 nan 8.270 nan 0.000 0.513 297 N N -0.345 118.289 118.700 -0.111 0.000 2.451 297 N HA 0.071 4.809 4.740 -0.003 0.000 0.271 297 N C -1.153 174.297 175.510 -0.100 0.000 1.410 297 N CA -0.144 52.843 53.050 -0.106 0.000 0.884 297 N CB 1.112 39.515 38.487 -0.141 0.000 1.332 297 N HN 0.005 nan 8.380 nan 0.000 0.498 298 S N -1.955 113.693 115.700 -0.088 0.000 2.588 298 S HA 0.455 4.923 4.470 -0.003 0.000 0.269 298 S C -0.743 173.820 174.600 -0.061 0.000 1.157 298 S CA -0.878 57.278 58.200 -0.073 0.000 0.824 298 S CB 1.462 64.608 63.200 -0.090 0.000 1.126 298 S HN -0.073 nan 8.310 nan 0.000 0.464 299 S N 0.164 115.831 115.700 -0.055 0.000 2.564 299 S HA 0.172 4.640 4.470 -0.003 0.000 0.278 299 S C 1.330 175.904 174.600 -0.044 0.000 1.333 299 S CA 0.145 58.318 58.200 -0.045 0.000 1.048 299 S CB 0.229 63.403 63.200 -0.043 0.000 0.900 299 S HN 0.811 nan 8.310 nan 0.000 0.505 300 E N 2.567 122.746 120.200 -0.035 0.000 2.333 300 E HA -0.146 4.202 4.350 -0.003 0.000 0.198 300 E C 0.150 176.734 176.600 -0.027 0.000 1.007 300 E CA 0.999 57.381 56.400 -0.031 0.000 0.845 300 E CB -0.119 29.566 29.700 -0.024 0.000 0.766 300 E HN 0.650 nan 8.360 nan 0.000 0.507 301 D N 1.084 121.467 120.400 -0.028 0.000 2.349 301 D HA 0.144 4.782 4.640 -0.003 0.000 0.214 301 D C 0.347 176.627 176.300 -0.033 0.000 1.063 301 D CA 0.241 54.226 54.000 -0.025 0.000 0.847 301 D CB 0.430 41.218 40.800 -0.021 0.000 0.933 301 D HN 0.211 nan 8.370 nan 0.000 0.513 302 A N 1.186 123.980 122.820 -0.042 0.000 2.462 302 A HA 0.071 4.389 4.320 -0.003 0.000 0.243 302 A C 0.112 177.673 177.584 -0.038 0.000 1.076 302 A CA -0.127 51.878 52.037 -0.053 0.000 0.773 302 A CB 0.481 19.441 19.000 -0.067 0.000 1.010 302 A HN -0.129 nan 8.150 nan 0.000 0.493 303 D N 2.073 122.451 120.400 -0.037 0.000 2.365 303 D HA 0.368 5.006 4.640 -0.003 0.000 0.237 303 D C -0.678 175.615 176.300 -0.011 0.000 1.190 303 D CA 0.098 54.087 54.000 -0.020 0.000 0.867 303 D CB 0.561 41.349 40.800 -0.020 0.000 1.050 303 D HN 0.117 nan 8.370 nan 0.000 0.491 304 V N 5.379 125.295 119.914 0.004 0.000 2.370 304 V HA 0.287 4.405 4.120 -0.003 0.000 0.279 304 V C 0.426 176.555 176.094 0.058 0.000 1.029 304 V CA -0.650 61.662 62.300 0.020 0.000 0.870 304 V CB 1.215 33.043 31.823 0.009 0.000 0.984 304 V HN 0.359 nan 8.190 nan 0.000 0.451 305 K N 5.121 125.559 120.400 0.063 0.000 2.293 305 K HA 0.468 4.786 4.320 -0.003 0.000 0.267 305 K C -1.024 175.658 176.600 0.137 0.000 1.010 305 K CA -0.313 56.030 56.287 0.093 0.000 0.875 305 K CB 1.726 34.258 32.500 0.054 0.000 1.106 305 K HN 0.543 nan 8.250 nan 0.000 0.450 306 F N 1.350 121.338 119.950 0.064 0.000 2.410 306 F HA 0.374 4.899 4.527 -0.003 0.000 0.349 306 F C 0.733 176.578 175.800 0.075 0.000 1.117 306 F CA -0.184 57.877 58.000 0.101 0.000 1.104 306 F CB 1.233 40.269 39.000 0.061 0.000 1.122 306 F HN 0.550 nan 8.300 nan 0.000 0.483 307 G N 6.117 115.113 108.800 0.326 0.000 2.416 307 G HA2 0.597 4.555 3.960 -0.003 0.000 0.329 307 G HA3 0.597 4.555 3.960 -0.003 0.000 0.329 307 G C -2.079 172.951 174.900 0.217 0.000 1.173 307 G CA -0.544 44.675 45.100 0.198 0.000 0.929 307 G HN 0.482 nan 8.290 nan 0.000 0.475 308 L N 2.291 123.559 121.223 0.076 0.000 2.438 308 L HA 0.632 4.970 4.340 -0.003 0.000 0.270 308 L C -1.002 175.733 176.870 -0.225 0.000 0.972 308 L CA -0.689 54.099 54.840 -0.086 0.000 0.831 308 L CB 1.618 43.591 42.059 -0.142 0.000 1.273 308 L HN 0.460 nan 8.230 nan 0.000 0.405 309 I N 4.468 124.849 120.570 -0.315 0.000 2.478 309 I HA 0.327 4.495 4.170 -0.003 0.000 0.287 309 I C -1.007 174.902 176.117 -0.347 0.000 1.042 309 I CA -0.459 60.695 61.300 -0.244 0.000 1.067 309 I CB 2.085 40.027 38.000 -0.097 0.000 1.233 309 I HN 0.357 nan 8.210 nan 0.000 0.431 310 F N 4.307 124.271 119.950 0.024 0.000 2.411 310 F HA 0.342 4.867 4.527 -0.003 0.000 0.355 310 F C 0.214 176.022 175.800 0.013 0.000 1.117 310 F CA -0.277 57.735 58.000 0.020 0.000 1.139 310 F CB 0.762 39.772 39.000 0.017 0.000 1.120 310 F HN 0.339 nan 8.300 nan 0.000 0.493 311 D N 2.976 123.465 120.400 0.148 0.000 2.386 311 D HA 0.133 4.771 4.640 -0.003 0.000 0.247 311 D C -0.050 176.298 176.300 0.080 0.000 1.336 311 D CA -0.406 53.648 54.000 0.090 0.000 0.976 311 D CB 0.706 41.532 40.800 0.043 0.000 1.257 311 D HN 0.424 nan 8.370 nan 0.000 0.570 312 D N 2.250 122.697 120.400 0.077 0.000 2.371 312 D HA -0.048 4.590 4.640 -0.003 0.000 0.234 312 D C 0.925 177.249 176.300 0.039 0.000 1.049 312 D CA 0.413 54.447 54.000 0.057 0.000 0.907 312 D CB 0.575 41.403 40.800 0.047 0.000 0.891 312 D HN 0.629 nan 8.370 nan 0.000 0.531 313 E N -0.029 120.192 120.200 0.035 0.000 2.371 313 E HA 0.012 4.360 4.350 -0.003 0.000 0.194 313 E C 0.467 177.081 176.600 0.022 0.000 1.012 313 E CA 0.048 56.462 56.400 0.025 0.000 0.860 313 E CB 0.832 30.544 29.700 0.021 0.000 0.811 313 E HN 0.015 nan 8.360 nan 0.000 0.502 314 V N 3.369 123.299 119.914 0.026 0.000 2.555 314 V HA 0.065 4.183 4.120 -0.003 0.000 0.286 314 V C -2.145 173.963 176.094 0.024 0.000 1.044 314 V CA -1.527 60.787 62.300 0.022 0.000 1.026 314 V CB 0.683 32.520 31.823 0.024 0.000 0.981 314 V HN 0.016 nan 8.190 nan 0.000 0.480 315 P HA -0.006 nan 4.420 nan 0.000 0.263 315 P C 0.505 177.818 177.300 0.022 0.000 1.175 315 P CA 0.165 63.276 63.100 0.018 0.000 0.761 315 P CB 0.414 32.123 31.700 0.014 0.000 0.794 316 D N 1.876 122.288 120.400 0.020 0.000 2.218 316 D HA -0.211 4.427 4.640 -0.003 0.000 0.194 316 D C 0.914 177.227 176.300 0.022 0.000 1.007 316 D CA 1.736 55.749 54.000 0.022 0.000 0.879 316 D CB -0.226 40.583 40.800 0.015 0.000 0.918 316 D HN 0.556 nan 8.370 nan 0.000 0.449 317 D N -0.752 119.658 120.400 0.018 0.000 2.424 317 D HA 0.073 4.711 4.640 -0.003 0.000 0.220 317 D C 0.162 176.473 176.300 0.020 0.000 1.150 317 D CA -0.137 53.873 54.000 0.016 0.000 0.831 317 D CB -0.169 40.636 40.800 0.009 0.000 0.981 317 D HN 0.167 nan 8.370 nan 0.000 0.500 318 E N -0.127 120.087 120.200 0.023 0.000 2.316 318 E HA 0.726 5.074 4.350 -0.003 0.000 0.258 318 E C -0.768 175.849 176.600 0.028 0.000 0.952 318 E CA -1.104 55.310 56.400 0.024 0.000 0.818 318 E CB 2.702 32.414 29.700 0.019 0.000 1.260 318 E HN 0.040 nan 8.360 nan 0.000 0.416 319 I N -0.118 120.467 120.570 0.026 0.000 2.908 319 I HA 0.348 4.516 4.170 -0.003 0.000 0.300 319 I C -1.759 174.364 176.117 0.010 0.000 1.385 319 I CA -0.530 60.785 61.300 0.025 0.000 1.004 319 I CB 1.868 39.895 38.000 0.044 0.000 1.309 319 I HN 0.404 nan 8.210 nan 0.000 0.449 320 R N 5.031 125.525 120.500 -0.009 0.000 2.561 320 R HA 0.761 5.099 4.340 -0.003 0.000 0.297 320 R C -1.705 174.549 176.300 -0.078 0.000 0.969 320 R CA -0.790 55.289 56.100 -0.034 0.000 0.879 320 R CB 2.489 32.768 30.300 -0.036 0.000 1.178 320 R HN 0.288 nan 8.270 nan 0.000 0.445 321 V N 4.501 124.347 119.914 -0.113 0.000 2.604 321 V HA 0.573 4.691 4.120 -0.003 0.000 0.305 321 V C -0.513 175.429 176.094 -0.255 0.000 1.043 321 V CA -0.804 61.339 62.300 -0.262 0.000 0.888 321 V CB 2.199 33.845 31.823 -0.295 0.000 0.995 321 V HN 0.679 nan 8.190 nan 0.000 0.429 322 I N 5.498 125.856 120.570 -0.353 0.000 2.569 322 I HA 0.729 4.897 4.170 -0.003 0.000 0.290 322 I C -1.650 174.321 176.117 -0.243 0.000 1.088 322 I CA -0.632 60.534 61.300 -0.222 0.000 1.047 322 I CB 1.735 39.635 38.000 -0.165 0.000 1.237 322 I HN 0.695 nan 8.210 nan 0.000 0.421 323 F N 7.363 127.140 119.950 -0.290 0.000 2.599 323 F HA 0.805 5.330 4.527 -0.004 0.000 0.311 323 F C -1.981 173.773 175.800 -0.078 0.000 1.076 323 F CA -1.034 56.848 58.000 -0.198 0.000 0.937 323 F CB 1.316 40.257 39.000 -0.098 0.000 1.282 323 F HN 0.164 nan 8.300 nan 0.000 0.460 324 I N 2.843 123.284 120.570 -0.216 0.000 2.499 324 I HA 0.679 4.847 4.170 -0.003 0.000 0.288 324 I C -0.838 175.258 176.117 -0.035 0.000 1.048 324 I CA -1.169 59.970 61.300 -0.269 0.000 1.062 324 I CB 1.992 39.910 38.000 -0.138 0.000 1.238 324 I HN 0.970 nan 8.210 nan 0.000 0.426 325 A N 4.822 127.635 122.820 -0.011 0.000 2.304 325 A HA 0.892 5.210 4.320 -0.003 0.000 0.314 325 A C -0.307 177.344 177.584 0.113 0.000 1.187 325 A CA -0.304 51.801 52.037 0.114 0.000 0.810 325 A CB 0.877 20.058 19.000 0.303 0.000 1.183 325 A HN 0.694 nan 8.150 nan 0.000 0.487 326 T N 0.309 114.824 114.554 -0.065 0.000 2.742 326 T HA 0.684 5.032 4.350 -0.003 0.000 0.282 326 T C -0.469 174.090 174.700 -0.235 0.000 1.025 326 T CA -1.039 61.073 62.100 0.021 0.000 1.020 326 T CB 0.770 69.669 68.868 0.053 0.000 1.317 326 T HN 0.728 nan 8.240 nan 0.000 0.538 327 R N 0.138 120.644 120.500 0.011 0.000 2.994 327 R HA -0.126 4.212 4.340 -0.003 0.000 0.267 327 R C -1.407 174.834 176.300 -0.098 0.000 0.914 327 R CA 0.002 56.095 56.100 -0.011 0.000 0.668 327 R CB -1.992 28.273 30.300 -0.058 0.000 1.524 327 R HN 0.396 nan 8.270 nan 0.000 0.478 328 F N 0.636 120.603 119.950 0.029 0.000 2.403 328 F HA 0.340 4.865 4.527 -0.003 0.000 0.326 328 F C -0.557 175.265 175.800 0.037 0.000 1.081 328 F CA -2.508 55.521 58.000 0.048 0.000 1.041 328 F CB 0.338 39.381 39.000 0.072 0.000 1.234 328 F HN -0.060 nan 8.300 nan 0.000 0.503 329 P HA -0.120 nan 4.420 nan 0.000 0.214 329 P C -0.281 177.093 177.300 0.124 0.000 1.162 329 P CA 1.272 64.453 63.100 0.136 0.000 0.874 329 P CB 0.188 31.958 31.700 0.116 0.000 0.784 330 D N -0.719 119.762 120.400 0.134 0.000 2.479 330 D HA 0.026 4.664 4.640 -0.003 0.000 0.247 330 D C 0.802 177.097 176.300 -0.008 0.000 1.119 330 D CA -0.260 53.773 54.000 0.056 0.000 0.922 330 D CB 0.187 41.006 40.800 0.031 0.000 1.014 330 D HN 0.033 nan 8.370 nan 0.000 0.510 331 E N 1.995 122.201 120.200 0.009 0.000 2.204 331 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 331 E C 0.500 177.016 176.600 -0.139 0.000 0.990 331 E CA 0.973 57.333 56.400 -0.067 0.000 0.821 331 E CB 0.351 30.050 29.700 -0.003 0.000 0.750 331 E HN 0.356 nan 8.360 nan 0.000 0.477 332 D N 0.212 120.587 120.400 -0.042 0.000 2.264 332 D HA -0.119 4.519 4.640 -0.003 0.000 0.208 332 D C 1.515 177.778 176.300 -0.061 0.000 0.966 332 D CA 0.739 54.772 54.000 0.054 0.000 0.864 332 D CB -0.002 40.885 40.800 0.144 0.000 0.933 332 D HN 0.023 nan 8.370 nan 0.000 0.499 333 K N 0.001 120.262 120.400 -0.233 0.000 2.288 333 K HA 0.110 4.428 4.320 -0.003 0.000 0.201 333 K C 1.802 178.111 176.600 -0.485 0.000 1.048 333 K CA 0.377 56.423 56.287 -0.401 0.000 0.956 333 K CB 0.093 32.150 32.500 -0.738 0.000 0.746 333 K HN 0.192 nan 8.250 nan 0.000 0.461 334 I N -0.736 119.539 120.570 -0.492 0.000 2.556 334 I HA -0.120 4.048 4.170 -0.003 0.000 0.251 334 I C 1.659 177.538 176.117 -0.398 0.000 1.105 334 I CA 0.509 61.546 61.300 -0.439 0.000 1.436 334 I CB -0.057 37.606 38.000 -0.562 0.000 1.139 334 I HN -0.008 nan 8.210 nan 0.000 0.438 335 L N -0.269 120.631 121.223 -0.538 0.000 2.093 335 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 335 L C 1.676 177.939 176.870 -1.012 0.000 1.085 335 L CA 1.678 55.987 54.840 -0.885 0.000 0.755 335 L CB -0.225 41.044 42.059 -1.317 0.000 0.904 335 L HN 0.213 nan 8.230 nan 0.000 0.435 336 F N -2.293 117.595 119.950 -0.102 0.000 1.939 336 F HA 0.573 5.098 4.527 -0.003 0.000 0.225 336 F C -1.508 174.243 175.800 -0.082 0.000 1.213 336 F CA 0.054 58.008 58.000 -0.077 0.000 1.303 336 F CB -0.661 38.301 39.000 -0.063 0.000 1.808 336 F HN -0.309 nan 8.300 nan 0.000 0.329 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 nan 63.100 nan 0.000 0.800 337 P CB 0.000 nan 31.700 nan 0.000 0.726