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 2ok8_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNELX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE QXXXXXXITN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA XXXXXXXXXX DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKSHDQFD DATA SEQUENCE EKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.389 175.510 -0.201 0.000 1.280 5 N CA 0.000 52.869 53.050 -0.301 0.000 0.885 5 N CB 0.000 38.408 38.487 -0.132 0.000 1.341 6 F N -0.136 119.792 119.950 -0.036 0.000 2.765 6 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 6 F C 0.861 176.517 175.800 -0.240 0.000 1.111 6 F CA -0.583 57.340 58.000 -0.127 0.000 1.359 6 F CB 0.359 39.309 39.000 -0.082 0.000 1.097 6 F HN 0.144 nan 8.300 nan 0.000 0.577 7 I N 1.398 121.924 120.570 -0.073 0.000 2.556 7 I HA -0.076 4.093 4.170 -0.000 0.000 0.284 7 I C 0.502 176.535 176.117 -0.141 0.000 1.114 7 I CA 0.644 61.838 61.300 -0.177 0.000 1.418 7 I CB 0.027 37.955 38.000 -0.120 0.000 1.394 7 I HN 0.304 nan 8.210 nan 0.000 0.552 8 N N 3.560 122.137 118.700 -0.206 0.000 2.725 8 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 8 N C 0.921 176.343 175.510 -0.147 0.000 1.103 8 N CA 0.024 52.994 53.050 -0.132 0.000 0.707 8 N CB -0.784 37.686 38.487 -0.028 0.000 1.043 8 N HN 0.573 nan 8.380 nan 0.000 0.553 9 L N -0.700 120.386 121.223 -0.227 0.000 2.046 9 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 9 L C 0.139 176.680 176.870 -0.548 0.000 1.077 9 L CA 1.586 56.200 54.840 -0.376 0.000 0.747 9 L CB 0.085 41.879 42.059 -0.441 0.000 0.896 9 L HN 0.229 nan 8.230 nan 0.000 0.432 10 Y N -1.262 118.981 120.300 -0.095 0.000 2.393 10 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 10 Y C 0.479 176.385 175.900 0.010 0.000 0.988 10 Y CA -0.921 57.169 58.100 -0.016 0.000 1.078 10 Y CB 1.613 40.096 38.460 0.038 0.000 1.203 10 Y HN -0.102 nan 8.280 nan 0.000 0.453 11 T N -2.826 111.835 114.554 0.179 0.000 2.773 11 T HA 0.350 4.700 4.350 -0.000 0.000 0.278 11 T C 0.850 175.619 174.700 0.116 0.000 1.011 11 T CA -0.305 61.880 62.100 0.141 0.000 1.014 11 T CB 0.757 69.681 68.868 0.094 0.000 1.293 11 T HN 0.466 nan 8.240 nan 0.000 0.554 12 V N -1.021 118.947 119.914 0.090 0.000 2.759 12 V HA 0.056 4.176 4.120 -0.000 0.000 0.256 12 V C 2.270 178.408 176.094 0.073 0.000 1.080 12 V CA 1.215 63.549 62.300 0.056 0.000 1.101 12 V CB -1.309 30.555 31.823 0.069 0.000 0.698 12 V HN 0.690 nan 8.190 nan 0.000 0.477 13 K N 2.460 122.909 120.400 0.081 0.000 2.097 13 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 13 K C 0.966 177.624 176.600 0.097 0.000 1.050 13 K CA 1.314 57.652 56.287 0.085 0.000 0.938 13 K CB -0.268 32.272 32.500 0.066 0.000 0.718 13 K HN 0.873 nan 8.250 nan 0.000 0.442 14 N N -0.179 118.583 118.700 0.103 0.000 2.750 14 N HA 0.187 4.927 4.740 -0.000 0.000 0.253 14 N C -3.131 172.496 175.510 0.196 0.000 1.408 14 N CA -1.475 51.660 53.050 0.141 0.000 0.780 14 N CB 1.196 39.767 38.487 0.140 0.000 1.191 14 N HN -0.132 nan 8.380 nan 0.000 0.511 15 P HA 0.176 nan 4.420 nan 0.000 0.276 15 P C -0.285 177.043 177.300 0.047 0.000 1.244 15 P CA -0.699 62.427 63.100 0.044 0.000 0.801 15 P CB 1.396 32.967 31.700 -0.215 0.000 1.006 16 L N 1.742 122.865 121.223 -0.167 0.000 2.265 16 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 16 L C 0.416 177.140 176.870 -0.243 0.000 1.058 16 L CA -0.356 54.261 54.840 -0.371 0.000 0.809 16 L CB 0.047 41.571 42.059 -0.892 0.000 1.179 16 L HN 0.262 nan 8.230 nan 0.000 0.429 17 K N 4.826 125.092 120.400 -0.224 0.000 2.322 17 K HA 0.373 4.693 4.320 -0.000 0.000 0.283 17 K C -1.286 175.111 176.600 -0.337 0.000 1.042 17 K CA -0.242 55.757 56.287 -0.481 0.000 0.958 17 K CB 0.308 32.607 32.500 -0.336 0.000 0.984 17 K HN 0.786 nan 8.250 nan 0.000 0.473 18 C N 2.793 121.867 119.300 -0.378 0.000 3.154 18 C HA 0.509 4.969 4.460 -0.000 0.000 0.312 18 C C -0.819 174.041 174.990 -0.218 0.000 1.349 18 C CA -0.965 57.913 59.018 -0.233 0.000 1.518 18 C CB 2.047 29.659 27.740 -0.213 0.000 1.934 18 C HN 0.861 nan 8.230 nan 0.000 0.462 19 K N 1.030 121.337 120.400 -0.155 0.000 2.316 19 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 19 K C -0.948 175.572 176.600 -0.133 0.000 0.934 19 K CA -0.507 55.697 56.287 -0.138 0.000 0.802 19 K CB 0.877 33.311 32.500 -0.110 0.000 1.171 19 K HN 0.527 nan 8.250 nan 0.000 0.426 20 I N 4.864 125.349 120.570 -0.141 0.000 2.452 20 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 20 I C 1.093 177.139 176.117 -0.117 0.000 1.079 20 I CA 0.269 61.480 61.300 -0.148 0.000 1.387 20 I CB 0.924 38.816 38.000 -0.180 0.000 1.404 20 I HN 0.547 nan 8.210 nan 0.000 0.522 21 V N 4.933 124.786 119.914 -0.102 0.000 2.795 21 V HA 0.092 4.212 4.120 -0.000 0.000 0.243 21 V C 0.504 176.559 176.094 -0.065 0.000 1.069 21 V CA 1.172 63.428 62.300 -0.074 0.000 1.089 21 V CB -0.045 31.746 31.823 -0.055 0.000 0.756 21 V HN 0.761 nan 8.190 nan 0.000 0.471 22 D N -0.979 119.379 120.400 -0.071 0.000 2.609 22 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 22 D C -1.202 175.055 176.300 -0.073 0.000 1.229 22 D CA -0.532 53.439 54.000 -0.049 0.000 0.808 22 D CB 2.257 43.064 40.800 0.012 0.000 1.448 22 D HN 0.036 nan 8.370 nan 0.000 0.433 23 K N 2.609 122.972 120.400 -0.061 0.000 2.652 23 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 23 K C -1.547 175.067 176.600 0.023 0.000 0.986 23 K CA -0.471 55.765 56.287 -0.085 0.000 0.867 23 K CB 0.669 33.022 32.500 -0.245 0.000 1.201 23 K HN 0.410 nan 8.250 nan 0.000 0.450 24 I N 2.884 123.548 120.570 0.157 0.000 2.466 24 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 24 I C -0.312 175.939 176.117 0.222 0.000 1.026 24 I CA -1.103 60.299 61.300 0.171 0.000 1.078 24 I CB 1.833 39.907 38.000 0.124 0.000 1.249 24 I HN 0.543 nan 8.210 nan 0.000 0.429 25 N N 5.773 124.578 118.700 0.175 0.000 2.434 25 N HA 0.091 4.831 4.740 -0.000 0.000 0.268 25 N C 0.550 176.003 175.510 -0.095 0.000 1.256 25 N CA 0.392 53.411 53.050 -0.052 0.000 0.914 25 N CB 0.708 39.148 38.487 -0.078 0.000 1.088 25 N HN 0.612 nan 8.380 nan 0.000 0.478 26 L N 2.685 123.811 121.223 -0.162 0.000 2.554 26 L HA 0.075 4.415 4.340 -0.000 0.000 0.226 26 L C 0.534 177.307 176.870 -0.162 0.000 1.137 26 L CA 0.006 54.733 54.840 -0.188 0.000 0.863 26 L CB -0.180 41.709 42.059 -0.283 0.000 0.985 26 L HN 0.470 nan 8.230 nan 0.000 0.451 27 V N -3.063 116.755 119.914 -0.160 0.000 3.096 27 V HA 0.583 4.703 4.120 -0.000 0.000 0.319 27 V C -0.222 175.807 176.094 -0.107 0.000 1.103 27 V CA -1.081 61.140 62.300 -0.131 0.000 1.016 27 V CB 2.079 33.820 31.823 -0.136 0.000 1.090 27 V HN -0.005 nan 8.190 nan 0.000 0.449 28 R N 1.133 121.578 120.500 -0.093 0.000 2.856 28 R HA 0.602 4.942 4.340 -0.000 0.000 0.258 28 R C -2.006 174.256 176.300 -0.063 0.000 1.066 28 R CA -1.873 54.181 56.100 -0.075 0.000 1.045 28 R CB 1.299 31.552 30.300 -0.079 0.000 1.178 28 R HN 0.491 nan 8.270 nan 0.000 0.499 29 P HA -0.149 nan 4.420 nan 0.000 0.217 29 P C -0.316 176.972 177.300 -0.019 0.000 1.148 29 P CA 1.514 64.594 63.100 -0.032 0.000 0.834 29 P CB 0.140 31.824 31.700 -0.026 0.000 0.783 30 N N -1.787 116.901 118.700 -0.019 0.000 2.383 30 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 30 N C 0.125 175.677 175.510 0.069 0.000 1.141 30 N CA -0.016 53.044 53.050 0.017 0.000 0.851 30 N CB -0.022 38.464 38.487 -0.003 0.000 0.976 30 N HN 0.002 nan 8.380 nan 0.000 0.465 31 S N 1.190 116.902 115.700 0.021 0.000 2.489 31 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 31 S C -1.684 172.901 174.600 -0.024 0.000 1.230 31 S CA -1.530 56.687 58.200 0.028 0.000 1.053 31 S CB 0.797 63.973 63.200 -0.040 0.000 0.955 31 S HN 0.073 nan 8.310 nan 0.000 0.488 32 P HA 0.185 nan 4.420 nan 0.000 0.255 32 P C -0.546 176.689 177.300 -0.108 0.000 1.248 32 P CA 0.190 63.228 63.100 -0.104 0.000 0.807 32 P CB 0.075 31.662 31.700 -0.188 0.000 1.150 33 N N 0.591 119.215 118.700 -0.125 0.000 2.272 33 N HA 0.203 4.943 4.740 -0.000 0.000 0.305 33 N C -0.448 174.972 175.510 -0.150 0.000 1.103 33 N CA -0.537 52.442 53.050 -0.118 0.000 0.791 33 N CB 2.026 40.426 38.487 -0.145 0.000 1.356 33 N HN 0.010 nan 8.380 nan 0.000 0.486 34 E N 0.478 120.575 120.200 -0.172 0.000 2.354 34 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 34 E C -0.644 175.731 176.600 -0.376 0.000 1.036 34 E CA -0.354 55.837 56.400 -0.347 0.000 0.876 34 E CB 1.237 30.683 29.700 -0.423 0.000 1.009 34 E HN 0.151 nan 8.360 nan 0.000 0.416 35 V N 3.622 123.246 119.914 -0.483 0.000 2.525 35 V HA 0.248 4.368 4.120 -0.000 0.000 0.299 35 V C -1.250 174.577 176.094 -0.446 0.000 1.034 35 V CA -0.861 61.234 62.300 -0.341 0.000 0.863 35 V CB 0.658 32.364 31.823 -0.195 0.000 0.999 35 V HN 0.603 nan 8.190 nan 0.000 0.423 36 Y N 2.578 122.820 120.300 -0.097 0.000 2.341 36 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 36 Y C 0.278 176.129 175.900 -0.082 0.000 1.014 36 Y CA -0.554 57.487 58.100 -0.099 0.000 1.111 36 Y CB 1.516 39.892 38.460 -0.141 0.000 1.194 36 Y HN 0.780 nan 8.280 nan 0.000 0.462 37 H N 4.049 123.137 119.070 0.030 0.000 2.620 37 H HA 0.478 5.034 4.556 0.000 0.000 0.313 37 H C -1.413 173.916 175.328 0.002 0.000 1.075 37 H CA -0.295 55.755 56.048 0.002 0.000 1.397 37 H CB 0.463 30.221 29.762 -0.006 0.000 1.446 37 H HN 0.590 nan 8.280 nan 0.000 0.493 38 L N 5.069 126.007 121.223 -0.475 0.000 2.325 38 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 38 L C 0.030 176.615 176.870 -0.476 0.000 1.004 38 L CA -0.603 54.002 54.840 -0.391 0.000 0.823 38 L CB 1.671 43.546 42.059 -0.307 0.000 1.236 38 L HN 0.667 nan 8.230 nan 0.000 0.415 39 E N 4.110 124.129 120.200 -0.303 0.000 2.167 39 E HA 0.452 4.802 4.350 -0.000 0.000 0.284 39 E C -1.104 175.412 176.600 -0.139 0.000 1.016 39 E CA -0.479 55.819 56.400 -0.171 0.000 0.817 39 E CB 1.195 30.873 29.700 -0.036 0.000 1.080 39 E HN 0.464 nan 8.360 nan 0.000 0.397 40 I N 4.305 124.802 120.570 -0.122 0.000 2.382 40 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 40 I C -0.150 175.957 176.117 -0.017 0.000 1.002 40 I CA -0.856 60.377 61.300 -0.113 0.000 1.135 40 I CB 1.404 39.290 38.000 -0.190 0.000 1.288 40 I HN 0.380 nan 8.210 nan 0.000 0.448 41 N N 5.130 123.801 118.700 -0.049 0.000 2.405 41 N HA 0.034 4.774 4.740 -0.000 0.000 0.260 41 N C 0.299 175.788 175.510 -0.035 0.000 1.152 41 N CA -0.003 53.013 53.050 -0.057 0.000 0.948 41 N CB 0.315 38.752 38.487 -0.084 0.000 1.111 41 N HN 0.580 nan 8.380 nan 0.000 0.485 42 H N 1.266 120.287 119.070 -0.081 0.000 2.528 42 H HA 0.409 4.965 4.556 -0.000 0.000 0.282 42 H C -0.159 175.149 175.328 -0.033 0.000 1.097 42 H CA -0.649 55.354 56.048 -0.076 0.000 1.121 42 H CB -0.226 29.509 29.762 -0.046 0.000 1.590 42 H HN 0.381 nan 8.280 nan 0.000 0.553 43 N N 1.036 119.603 118.700 -0.221 0.000 2.708 43 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 43 N C 1.327 176.728 175.510 -0.181 0.000 1.097 43 N CA 1.306 54.255 53.050 -0.169 0.000 0.710 43 N CB -1.442 37.002 38.487 -0.072 0.000 1.032 43 N HN 0.962 nan 8.380 nan 0.000 0.551 44 G N -0.968 107.589 108.800 -0.406 0.000 2.186 44 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.266 44 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.266 44 G C 0.941 175.893 174.900 0.087 0.000 0.982 44 G CA 0.774 45.757 45.100 -0.196 0.000 0.670 44 G HN 0.480 nan 8.290 nan 0.000 0.533 45 L N -1.393 119.950 121.223 0.200 0.000 2.418 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.218 45 L C 1.283 178.368 176.870 0.360 0.000 1.125 45 L CA -0.070 54.920 54.840 0.249 0.000 0.835 45 L CB 0.111 42.277 42.059 0.178 0.000 0.953 45 L HN 0.269 nan 8.230 nan 0.000 0.454 46 F N 1.859 122.036 119.950 0.379 0.000 2.424 46 F HA 0.272 4.799 4.527 -0.000 0.000 0.356 46 F C 0.279 176.098 175.800 0.033 0.000 1.110 46 F CA -0.531 57.502 58.000 0.055 0.000 1.161 46 F CB 0.355 39.115 39.000 -0.399 0.000 1.115 46 F HN -0.249 nan 8.300 nan 0.000 0.507 47 K N 7.184 127.299 120.400 -0.474 0.000 2.206 47 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 47 K C -1.424 174.831 176.600 -0.574 0.000 0.967 47 K CA -0.558 55.295 56.287 -0.722 0.000 0.844 47 K CB 1.891 33.709 32.500 -1.137 0.000 1.099 47 K HN 0.737 nan 8.250 nan 0.000 0.441 48 Y N -0.658 119.351 120.300 -0.485 0.000 2.604 48 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 48 Y C -1.422 174.665 175.900 0.311 0.000 1.158 48 Y CA -1.316 56.879 58.100 0.159 0.000 1.056 48 Y CB 0.757 39.359 38.460 0.236 0.000 1.330 48 Y HN 0.310 nan 8.280 nan 0.000 0.457 49 L N 2.232 123.755 121.223 0.500 0.000 2.375 49 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 49 L C -0.167 176.788 176.870 0.142 0.000 1.058 49 L CA -1.175 53.728 54.840 0.105 0.000 0.803 49 L CB 1.025 43.022 42.059 -0.103 0.000 1.212 49 L HN 0.626 nan 8.230 nan 0.000 0.451 50 E N 1.145 121.420 120.200 0.124 0.000 2.608 50 E HA 0.210 4.560 4.350 -0.000 0.000 0.259 50 E C 0.904 177.646 176.600 0.236 0.000 0.951 50 E CA 1.473 57.994 56.400 0.201 0.000 0.945 50 E CB 0.115 29.938 29.700 0.205 0.000 0.916 50 E HN 0.762 nan 8.360 nan 0.000 0.477 51 G N 2.298 111.203 108.800 0.174 0.000 2.234 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 51 G C 0.055 175.105 174.900 0.251 0.000 0.997 51 G CA 0.096 45.315 45.100 0.197 0.000 0.623 51 G HN 0.693 nan 8.290 nan 0.000 0.514 52 H N 1.523 120.720 119.070 0.213 0.000 2.679 52 H HA 0.489 5.045 4.556 0.000 0.000 0.369 52 H C 1.036 176.415 175.328 0.085 0.000 1.178 52 H CA 0.572 56.719 56.048 0.165 0.000 1.419 52 H CB 0.849 30.740 29.762 0.215 0.000 1.458 52 H HN 0.381 nan 8.280 nan 0.000 0.605 53 T N -0.524 114.161 114.554 0.219 0.000 2.945 53 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 53 T C 0.093 174.895 174.700 0.170 0.000 1.025 53 T CA -1.062 61.106 62.100 0.113 0.000 1.039 53 T CB 0.730 69.627 68.868 0.048 0.000 1.068 53 T HN 0.748 nan 8.240 nan 0.000 0.497 54 C N 0.138 119.498 119.300 0.101 0.000 2.470 54 C HA 0.982 5.442 4.460 -0.000 0.000 0.341 54 C C 0.813 175.904 174.990 0.169 0.000 1.190 54 C CA -0.703 58.400 59.018 0.142 0.000 1.904 54 C CB 0.403 27.983 27.740 -0.266 0.000 2.354 54 C HN 1.236 nan 8.230 nan 0.000 0.509 55 G N 1.343 110.291 108.800 0.246 0.000 2.348 55 G HA2 0.637 4.597 3.960 -0.000 0.000 0.312 55 G HA3 0.637 4.597 3.960 -0.000 0.000 0.312 55 G C -0.898 174.065 174.900 0.106 0.000 1.126 55 G CA -0.638 44.544 45.100 0.137 0.000 0.865 55 G HN 0.880 nan 8.290 nan 0.000 0.474 56 I N 1.849 122.508 120.570 0.148 0.000 2.377 56 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 56 I C -0.149 176.012 176.117 0.072 0.000 0.987 56 I CA -0.638 60.731 61.300 0.116 0.000 1.185 56 I CB 2.088 40.186 38.000 0.163 0.000 1.341 56 I HN 0.251 nan 8.210 nan 0.000 0.455 57 I N 8.262 128.837 120.570 0.009 0.000 2.282 57 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 57 I C -2.137 173.848 176.117 -0.219 0.000 1.090 57 I CA -1.886 59.394 61.300 -0.033 0.000 1.231 57 I CB 0.216 38.197 38.000 -0.032 0.000 1.434 57 I HN 0.205 nan 8.210 nan 0.000 0.487 58 P HA -0.035 nan 4.420 nan 0.000 0.265 58 P C -0.402 176.423 177.300 -0.791 0.000 1.193 58 P CA 0.462 62.910 63.100 -1.086 0.000 0.765 58 P CB 0.134 31.282 31.700 -0.919 0.000 0.823 59 Y N -1.670 117.834 120.300 -1.327 0.000 4.907 59 Y HA -0.295 4.255 4.550 0.000 0.000 0.246 59 Y C 0.719 176.496 175.900 -0.206 0.000 0.968 59 Y CA 0.332 58.128 58.100 -0.507 0.000 1.961 59 Y CB -2.843 35.457 38.460 -0.267 0.000 1.487 59 Y HN 0.341 nan 8.280 nan 0.000 0.575 60 Y N 2.112 122.280 120.300 -0.220 0.000 2.578 60 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 60 Y C 0.507 176.266 175.900 -0.235 0.000 1.231 60 Y CA 0.489 58.437 58.100 -0.254 0.000 1.461 60 Y CB 0.499 38.714 38.460 -0.409 0.000 1.323 60 Y HN 0.231 nan 8.280 nan 0.000 0.590 61 N N 3.456 121.828 118.700 -0.547 0.000 2.455 61 N HA 0.142 4.882 4.740 -0.000 0.000 0.285 61 N C -1.858 173.388 175.510 -0.439 0.000 1.080 61 N CA -0.649 52.251 53.050 -0.251 0.000 0.932 61 N CB 1.184 39.617 38.487 -0.091 0.000 1.610 61 N HN 0.679 nan 8.380 nan 0.000 0.493 62 E N 1.771 121.917 120.200 -0.090 0.000 2.568 62 E HA -0.065 4.285 4.350 -0.000 0.000 0.262 62 E C -0.370 176.197 176.600 -0.055 0.000 0.961 62 E CA 0.382 56.797 56.400 0.025 0.000 0.945 62 E CB 0.613 30.438 29.700 0.208 0.000 0.924 62 E HN 0.313 nan 8.360 nan 0.000 0.467 99 C N 1.693 120.999 119.300 0.010 0.000 2.512 99 C HA 0.561 5.021 4.460 -0.000 0.000 0.276 99 C C 1.216 176.257 174.990 0.083 0.000 1.368 99 C CA 0.654 59.707 59.018 0.058 0.000 1.755 99 C CB -0.486 27.296 27.740 0.069 0.000 2.008 99 C HN 0.413 nan 8.230 nan 0.000 0.511 100 A N 2.367 125.207 122.820 0.033 0.000 2.363 100 A HA 0.639 4.959 4.320 -0.000 0.000 0.270 100 A C -0.251 177.315 177.584 -0.031 0.000 1.121 100 A CA -0.134 51.916 52.037 0.022 0.000 0.800 100 A CB 0.261 19.269 19.000 0.013 0.000 1.052 100 A HN 0.582 nan 8.150 nan 0.000 0.493 101 R N 1.891 122.387 120.500 -0.006 0.000 2.390 101 R HA 0.356 4.696 4.340 -0.000 0.000 0.291 101 R C -0.556 175.514 176.300 -0.383 0.000 1.070 101 R CA -0.327 55.668 56.100 -0.176 0.000 1.014 101 R CB 0.170 30.422 30.300 -0.081 0.000 1.007 101 R HN 0.679 nan 8.270 nan 0.000 0.466 102 L N 3.776 124.656 121.223 -0.571 0.000 2.350 102 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 102 L C -0.477 175.837 176.870 -0.927 0.000 1.099 102 L CA -0.305 54.220 54.840 -0.526 0.000 0.808 102 L CB 0.349 42.176 42.059 -0.386 0.000 1.149 102 L HN 0.441 nan 8.230 nan 0.000 0.442 103 Y N 0.364 120.575 120.300 -0.149 0.000 2.386 103 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 103 Y C 0.234 176.047 175.900 -0.146 0.000 1.002 103 Y CA -0.764 57.236 58.100 -0.166 0.000 1.068 103 Y CB 2.088 40.468 38.460 -0.132 0.000 1.203 103 Y HN 0.456 nan 8.280 nan 0.000 0.443 104 S N 3.869 119.549 115.700 -0.034 0.000 2.525 104 S HA 0.217 4.687 4.470 -0.000 0.000 0.285 104 S C 0.060 174.628 174.600 -0.053 0.000 1.283 104 S CA -0.266 57.902 58.200 -0.053 0.000 1.072 104 S CB -0.122 63.023 63.200 -0.091 0.000 0.867 104 S HN 0.407 nan 8.310 nan 0.000 0.492 105 I N 3.257 123.772 120.570 -0.093 0.000 2.471 105 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 105 I C 1.267 177.309 176.117 -0.126 0.000 1.079 105 I CA 0.000 61.199 61.300 -0.169 0.000 1.398 105 I CB 1.043 38.824 38.000 -0.365 0.000 1.403 105 I HN 0.738 nan 8.210 nan 0.000 0.530 106 S N 2.394 118.031 115.700 -0.104 0.000 2.557 106 S HA 0.143 4.613 4.470 -0.000 0.000 0.223 106 S C 0.520 175.051 174.600 -0.115 0.000 0.969 106 S CA -0.460 57.650 58.200 -0.150 0.000 0.927 106 S CB -0.188 62.909 63.200 -0.172 0.000 0.806 106 S HN 0.652 nan 8.310 nan 0.000 0.489 107 S N 1.683 117.374 115.700 -0.015 0.000 2.690 107 S HA 0.751 5.221 4.470 -0.000 0.000 0.291 107 S C 0.002 174.709 174.600 0.179 0.000 1.138 107 S CA -0.513 57.736 58.200 0.081 0.000 1.013 107 S CB 1.320 64.597 63.200 0.128 0.000 1.053 107 S HN 0.487 nan 8.310 nan 0.000 0.539 108 S N 0.764 116.561 115.700 0.163 0.000 2.654 108 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 108 S C 0.802 175.470 174.600 0.112 0.000 1.180 108 S CA -0.846 57.441 58.200 0.146 0.000 1.021 108 S CB 0.572 63.821 63.200 0.082 0.000 1.018 108 S HN 0.657 nan 8.310 nan 0.000 0.532 109 N N 3.024 121.675 118.700 -0.082 0.000 2.122 109 N HA -0.241 4.499 4.740 -0.000 0.000 0.199 109 N C 1.525 176.985 175.510 -0.083 0.000 1.007 109 N CA 2.110 55.008 53.050 -0.253 0.000 0.892 109 N CB -0.817 37.544 38.487 -0.210 0.000 1.050 109 N HN 0.898 nan 8.380 nan 0.000 0.468 110 N N 0.036 118.729 118.700 -0.012 0.000 2.512 110 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 110 N C 0.237 175.771 175.510 0.040 0.000 1.073 110 N CA 0.247 53.306 53.050 0.014 0.000 0.911 110 N CB -0.088 38.415 38.487 0.027 0.000 0.964 110 N HN 0.306 nan 8.380 nan 0.000 0.447 111 M N 0.916 120.559 119.600 0.072 0.000 2.235 111 M HA 0.079 4.559 4.480 -0.000 0.000 0.351 111 M C 1.653 178.012 176.300 0.099 0.000 1.178 111 M CA -0.169 55.184 55.300 0.088 0.000 1.143 111 M CB 1.837 34.507 32.600 0.117 0.000 1.530 111 M HN 0.057 nan 8.290 nan 0.000 0.461 112 E N 1.879 122.115 120.200 0.059 0.000 2.028 112 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 112 E C -0.045 176.565 176.600 0.016 0.000 0.984 112 E CA 0.853 57.262 56.400 0.016 0.000 0.800 112 E CB 0.400 30.089 29.700 -0.019 0.000 0.758 112 E HN 0.611 nan 8.360 nan 0.000 0.448 113 N N 1.006 119.740 118.700 0.056 0.000 2.515 113 N HA 0.203 4.943 4.740 -0.000 0.000 0.279 113 N C -0.247 175.386 175.510 0.205 0.000 1.164 113 N CA -0.308 52.802 53.050 0.100 0.000 0.982 113 N CB 1.297 39.806 38.487 0.036 0.000 1.170 113 N HN 0.098 nan 8.380 nan 0.000 0.474 114 L N -1.007 120.347 121.223 0.217 0.000 2.416 114 L HA 0.800 5.140 4.340 -0.000 0.000 0.262 114 L C 0.391 177.206 176.870 -0.092 0.000 1.093 114 L CA -0.533 54.322 54.840 0.025 0.000 0.801 114 L CB 1.056 42.957 42.059 -0.263 0.000 1.191 114 L HN 0.593 nan 8.230 nan 0.000 0.459 115 S N 0.045 115.664 115.700 -0.135 0.000 2.661 115 S HA 0.943 5.413 4.470 -0.000 0.000 0.285 115 S C -0.966 173.527 174.600 -0.177 0.000 1.138 115 S CA -0.633 57.452 58.200 -0.191 0.000 0.855 115 S CB 1.745 64.883 63.200 -0.104 0.000 1.136 115 S HN 0.925 nan 8.310 nan 0.000 0.484 116 V N -0.094 119.707 119.914 -0.188 0.000 3.098 116 V HA 0.759 4.879 4.120 -0.000 0.000 0.294 116 V C -1.220 174.850 176.094 -0.041 0.000 1.351 116 V CA -0.114 62.124 62.300 -0.104 0.000 0.999 116 V CB 2.123 33.831 31.823 -0.192 0.000 1.104 116 V HN 1.571 nan 8.190 nan 0.000 0.438 117 A N 5.838 128.702 122.820 0.074 0.000 2.304 117 A HA 0.926 5.246 4.320 -0.000 0.000 0.314 117 A C -1.051 176.546 177.584 0.022 0.000 1.187 117 A CA -0.401 51.675 52.037 0.066 0.000 0.810 117 A CB 0.836 19.911 19.000 0.124 0.000 1.183 117 A HN 0.707 nan 8.150 nan 0.000 0.487 118 I N 2.534 123.078 120.570 -0.042 0.000 2.439 118 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 118 I C 0.137 176.262 176.117 0.014 0.000 1.023 118 I CA -0.540 60.728 61.300 -0.054 0.000 1.100 118 I CB 1.847 39.660 38.000 -0.312 0.000 1.238 118 I HN 0.707 nan 8.210 nan 0.000 0.445 119 K N 6.441 126.891 120.400 0.085 0.000 2.412 119 K HA 0.263 4.583 4.320 -0.000 0.000 0.281 119 K C -0.415 176.225 176.600 0.068 0.000 1.027 119 K CA -0.404 55.886 56.287 0.004 0.000 0.989 119 K CB 0.716 33.178 32.500 -0.063 0.000 0.935 119 K HN 0.438 nan 8.250 nan 0.000 0.475 120 I N 6.329 126.900 120.570 0.002 0.000 2.281 120 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 120 I C 0.392 176.590 176.117 0.134 0.000 1.085 120 I CA -0.253 61.108 61.300 0.103 0.000 1.257 120 I CB -0.056 37.970 38.000 0.043 0.000 1.430 120 I HN 0.549 nan 8.210 nan 0.000 0.489 121 H N 6.112 125.306 119.070 0.207 0.000 2.722 121 H HA 0.266 4.822 4.556 0.000 0.000 0.328 121 H C -0.018 175.494 175.328 0.307 0.000 1.067 121 H CA 0.043 56.228 56.048 0.228 0.000 1.447 121 H CB 1.407 31.307 29.762 0.230 0.000 1.469 121 H HN 0.400 nan 8.280 nan 0.000 0.544 122 K N 2.819 123.394 120.400 0.291 0.000 2.208 122 K HA 0.364 4.684 4.320 -0.000 0.000 0.247 122 K C -1.058 175.652 176.600 0.183 0.000 0.953 122 K CA -0.779 55.579 56.287 0.119 0.000 0.837 122 K CB 1.943 34.446 32.500 0.005 0.000 1.131 122 K HN 0.532 nan 8.250 nan 0.000 0.431 123 Y N -1.789 118.494 120.300 -0.028 0.000 2.571 123 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 123 Y C -1.155 174.715 175.900 -0.049 0.000 1.076 123 Y CA -1.180 56.913 58.100 -0.013 0.000 1.029 123 Y CB 1.347 39.821 38.460 0.024 0.000 1.308 123 Y HN 0.349 nan 8.280 nan 0.000 0.461 124 E N 2.634 122.879 120.200 0.075 0.000 2.166 124 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 124 E C -0.978 175.660 176.600 0.064 0.000 0.941 124 E CA -0.724 55.664 56.400 -0.020 0.000 0.784 124 E CB 1.722 31.415 29.700 -0.011 0.000 1.115 124 E HN 0.725 nan 8.360 nan 0.000 0.399 133 T N 1.269 115.692 114.554 -0.218 0.000 2.909 133 T HA 0.647 4.997 4.350 -0.000 0.000 0.286 133 T C -0.327 174.049 174.700 -0.541 0.000 1.002 133 T CA -0.747 61.128 62.100 -0.374 0.000 1.074 133 T CB 1.477 70.111 68.868 -0.389 0.000 0.984 133 T HN 0.548 nan 8.240 nan 0.000 0.495 134 N N 0.088 118.306 118.700 -0.802 0.000 2.381 134 N HA 0.567 5.307 4.740 -0.000 0.000 0.294 134 N C -1.520 173.466 175.510 -0.873 0.000 1.216 134 N CA -0.873 51.670 53.050 -0.846 0.000 0.803 134 N CB 1.384 39.289 38.487 -0.970 0.000 1.372 134 N HN 0.656 nan 8.380 nan 0.000 0.500 135 Y N -0.548 119.701 120.300 -0.085 0.000 2.487 135 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 135 Y C 1.219 177.311 175.900 0.321 0.000 1.076 135 Y CA -1.103 57.071 58.100 0.124 0.000 1.115 135 Y CB 1.350 39.887 38.460 0.128 0.000 1.235 135 Y HN 0.548 nan 8.280 nan 0.000 0.468 136 G N 0.600 109.727 108.800 0.543 0.000 2.647 136 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.234 136 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.234 136 G C 0.279 175.439 174.900 0.433 0.000 1.252 136 G CA -0.001 45.361 45.100 0.436 0.000 0.846 136 G HN 0.815 nan 8.290 nan 0.000 0.589 137 Y N 0.669 121.116 120.300 0.245 0.000 2.030 137 Y HA -0.237 4.313 4.550 0.000 0.000 0.274 137 Y C 2.814 178.900 175.900 0.310 0.000 1.153 137 Y CA 1.912 60.168 58.100 0.261 0.000 1.115 137 Y CB -0.807 37.759 38.460 0.177 0.000 0.969 137 Y HN 0.457 nan 8.280 nan 0.000 0.488 138 C N -0.376 119.001 119.300 0.129 0.000 2.440 138 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 138 C C 2.948 178.021 174.990 0.139 0.000 1.295 138 C CA 1.553 60.611 59.018 0.068 0.000 1.738 138 C CB -1.557 26.298 27.740 0.192 0.000 1.987 138 C HN 0.717 nan 8.230 nan 0.000 0.492 139 S N 0.521 116.342 115.700 0.202 0.000 2.365 139 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 139 S C 1.990 176.625 174.600 0.057 0.000 1.039 139 S CA 1.728 60.034 58.200 0.178 0.000 1.033 139 S CB -0.858 62.532 63.200 0.317 0.000 0.887 139 S HN 0.830 nan 8.310 nan 0.000 0.447 140 G N 0.626 109.515 108.800 0.149 0.000 2.422 140 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 140 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 140 G C 1.232 176.146 174.900 0.022 0.000 1.146 140 G CA 0.716 45.868 45.100 0.087 0.000 0.769 140 G HN 0.486 nan 8.290 nan 0.000 0.547 141 F N 1.546 121.377 119.950 -0.199 0.000 2.102 141 F HA -0.059 4.468 4.527 0.000 0.000 0.298 141 F C 2.350 177.930 175.800 -0.366 0.000 1.105 141 F CA 0.942 58.617 58.000 -0.542 0.000 1.239 141 F CB -0.116 38.326 39.000 -0.931 0.000 0.991 141 F HN 0.017 nan 8.300 nan 0.000 0.474 142 I N 0.464 120.762 120.570 -0.453 0.000 2.315 142 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 142 I C 2.397 178.240 176.117 -0.457 0.000 1.117 142 I CA 1.083 62.068 61.300 -0.526 0.000 1.404 142 I CB -1.347 36.481 38.000 -0.286 0.000 1.071 142 I HN 0.151 nan 8.210 nan 0.000 0.419 143 K N 1.302 121.507 120.400 -0.325 0.000 2.063 143 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 143 K C 1.547 177.939 176.600 -0.348 0.000 1.048 143 K CA 1.363 57.468 56.287 -0.303 0.000 0.928 143 K CB -0.190 32.086 32.500 -0.373 0.000 0.713 143 K HN 0.369 nan 8.250 nan 0.000 0.442 144 N N 0.288 118.788 118.700 -0.334 0.000 2.392 144 N HA -0.002 4.738 4.740 -0.000 0.000 0.177 144 N C 0.504 175.819 175.510 -0.325 0.000 1.066 144 N CA -0.008 52.884 53.050 -0.263 0.000 0.895 144 N CB 0.273 38.675 38.487 -0.142 0.000 0.988 144 N HN 0.133 nan 8.380 nan 0.000 0.457 145 L N 1.808 122.737 121.223 -0.491 0.000 2.559 145 L HA -0.059 4.281 4.340 -0.000 0.000 0.282 145 L C 0.429 177.079 176.870 -0.367 0.000 1.232 145 L CA 0.891 55.431 54.840 -0.499 0.000 0.885 145 L CB 0.359 42.022 42.059 -0.659 0.000 1.131 145 L HN -0.045 nan 8.230 nan 0.000 0.498 146 K N 3.486 123.722 120.400 -0.275 0.000 2.295 146 K HA 0.523 4.843 4.320 -0.000 0.000 0.239 146 K C -0.621 175.865 176.600 -0.190 0.000 0.991 146 K CA -0.970 55.190 56.287 -0.212 0.000 0.845 146 K CB 1.958 34.369 32.500 -0.149 0.000 1.197 146 K HN 0.352 nan 8.250 nan 0.000 0.441 147 I N 2.905 123.381 120.570 -0.157 0.000 2.710 147 I HA -0.161 4.009 4.170 -0.000 0.000 0.286 147 I C 0.396 176.450 176.117 -0.106 0.000 1.181 147 I CA 0.633 61.856 61.300 -0.128 0.000 1.430 147 I CB 0.039 37.979 38.000 -0.101 0.000 1.367 147 I HN 0.721 nan 8.210 nan 0.000 0.577 148 N N 2.069 120.709 118.700 -0.100 0.000 2.984 148 N HA -0.163 4.577 4.740 -0.000 0.000 0.227 148 N C -0.220 175.239 175.510 -0.084 0.000 0.903 148 N CA 0.744 53.743 53.050 -0.084 0.000 0.995 148 N CB -1.257 37.191 38.487 -0.065 0.000 1.065 148 N HN 0.606 nan 8.380 nan 0.000 0.585 149 D N 1.733 122.071 120.400 -0.102 0.000 2.368 149 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 149 D C 0.308 176.553 176.300 -0.092 0.000 1.169 149 D CA 0.378 54.325 54.000 -0.088 0.000 0.906 149 D CB 0.494 41.223 40.800 -0.119 0.000 1.187 149 D HN 0.011 nan 8.370 nan 0.000 0.435 150 D N 0.430 120.796 120.400 -0.057 0.000 2.283 150 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 150 D C -0.119 176.141 176.300 -0.067 0.000 1.072 150 D CA -0.124 53.807 54.000 -0.114 0.000 0.929 150 D CB 1.556 42.285 40.800 -0.118 0.000 1.182 150 D HN 0.221 nan 8.370 nan 0.000 0.433 151 I N 1.074 121.525 120.570 -0.199 0.000 2.692 151 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 151 I C -1.746 174.214 176.117 -0.261 0.000 1.200 151 I CA -0.749 60.514 61.300 -0.061 0.000 1.036 151 I CB 1.483 39.444 38.000 -0.064 0.000 1.258 151 I HN 0.172 nan 8.210 nan 0.000 0.421 152 Y N 6.895 127.154 120.300 -0.068 0.000 2.331 152 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 152 Y C -0.431 175.359 175.900 -0.183 0.000 0.976 152 Y CA -0.534 57.460 58.100 -0.178 0.000 1.137 152 Y CB 1.471 39.724 38.460 -0.344 0.000 1.172 152 Y HN 0.239 nan 8.280 nan 0.000 0.478 153 L N 3.388 124.558 121.223 -0.089 0.000 2.331 153 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 153 L C 0.219 177.125 176.870 0.060 0.000 1.022 153 L CA -0.861 53.921 54.840 -0.097 0.000 0.812 153 L CB 2.121 43.965 42.059 -0.358 0.000 1.257 153 L HN 0.642 nan 8.230 nan 0.000 0.435 154 T N -1.844 112.816 114.554 0.177 0.000 2.940 154 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 154 T C 0.070 174.993 174.700 0.372 0.000 1.033 154 T CA -0.687 61.599 62.100 0.309 0.000 1.033 154 T CB 1.930 70.987 68.868 0.317 0.000 1.079 154 T HN 0.710 nan 8.240 nan 0.000 0.496 155 G N 0.662 109.511 108.800 0.081 0.000 2.873 155 G HA2 0.624 4.584 3.960 -0.000 0.000 0.340 155 G HA3 0.624 4.584 3.960 -0.000 0.000 0.340 155 G C 0.324 174.926 174.900 -0.498 0.000 1.171 155 G CA -0.261 44.778 45.100 -0.102 0.000 1.113 155 G HN 1.720 nan 8.290 nan 0.000 0.471 156 A N 2.642 125.209 122.820 -0.421 0.000 1.442 156 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 156 A C -0.121 177.055 177.584 -0.679 0.000 1.100 156 A CA 0.423 52.182 52.037 -0.462 0.000 0.549 156 A CB -1.484 17.226 19.000 -0.483 0.000 1.361 156 A HN 0.920 nan 8.150 nan 0.000 0.179 157 H N 0.730 119.661 119.070 -0.231 0.000 2.679 157 H HA 0.734 5.290 4.556 -0.000 0.000 0.367 157 H C 0.680 175.865 175.328 -0.238 0.000 1.162 157 H CA 0.330 56.239 56.048 -0.231 0.000 1.181 157 H CB 1.802 31.498 29.762 -0.109 0.000 1.693 157 H HN 2.390 nan 8.280 nan 0.000 0.538 158 G N 0.243 108.890 108.800 -0.255 0.000 2.712 158 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.683 158 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.683 158 G C -1.205 173.445 174.900 -0.415 0.000 1.320 158 G CA -0.466 44.484 45.100 -0.249 0.000 0.847 158 G HN 0.636 nan 8.290 nan 0.000 0.553 159 Y N -1.273 119.251 120.300 0.372 0.000 2.738 159 Y HA 0.401 4.951 4.550 -0.000 0.000 0.249 159 Y C 0.889 177.032 175.900 0.405 0.000 1.153 159 Y CA -0.552 57.756 58.100 0.347 0.000 1.165 159 Y CB 0.736 39.352 38.460 0.261 0.000 1.235 159 Y HN 0.454 nan 8.280 nan 0.000 0.559 160 F N 3.050 123.204 119.950 0.339 0.000 2.669 160 F HA 0.328 4.855 4.527 0.000 0.000 0.353 160 F C -0.098 175.951 175.800 0.414 0.000 1.192 160 F CA -0.680 57.553 58.000 0.388 0.000 1.317 160 F CB -0.571 38.618 39.000 0.315 0.000 1.652 160 F HN 0.049 nan 8.300 nan 0.000 0.608 161 N N 2.163 121.002 118.700 0.232 0.000 2.432 161 N HA 0.393 5.133 4.740 -0.000 0.000 0.292 161 N C -0.493 174.901 175.510 -0.194 0.000 1.193 161 N CA -0.673 52.402 53.050 0.041 0.000 0.878 161 N CB 1.875 40.356 38.487 -0.011 0.000 1.252 161 N HN 0.195 nan 8.380 nan 0.000 0.520 162 L N 1.536 122.447 121.223 -0.520 0.000 2.464 162 L HA 0.230 4.570 4.340 -0.000 0.000 0.264 162 L C -1.711 175.057 176.870 -0.169 0.000 1.199 162 L CA -1.336 53.166 54.840 -0.563 0.000 0.818 162 L CB 0.012 41.613 42.059 -0.764 0.000 1.102 162 L HN 0.290 nan 8.230 nan 0.000 0.473 163 P HA 0.066 nan 4.420 nan 0.000 0.271 163 P C -0.339 176.957 177.300 -0.008 0.000 1.216 163 P CA -0.360 62.758 63.100 0.029 0.000 0.776 163 P CB 0.341 32.096 31.700 0.092 0.000 0.881 164 N N 2.089 120.782 118.700 -0.011 0.000 2.512 164 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 164 N C 0.227 175.729 175.510 -0.013 0.000 1.073 164 N CA 0.575 53.610 53.050 -0.024 0.000 0.911 164 N CB -0.255 38.219 38.487 -0.022 0.000 0.964 164 N HN 0.484 nan 8.380 nan 0.000 0.447 165 D N 0.891 121.292 120.400 0.003 0.000 2.340 165 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 165 D C 1.591 177.903 176.300 0.021 0.000 1.039 165 D CA 0.067 54.071 54.000 0.007 0.000 0.866 165 D CB 0.041 40.844 40.800 0.005 0.000 0.913 165 D HN 0.247 nan 8.370 nan 0.000 0.523 166 A N 1.621 124.461 122.820 0.033 0.000 1.917 166 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 166 A C 2.286 179.940 177.584 0.118 0.000 1.182 166 A CA 1.085 53.176 52.037 0.089 0.000 0.633 166 A CB -0.650 18.442 19.000 0.154 0.000 0.819 166 A HN 0.246 nan 8.150 nan 0.000 0.448 167 I N -1.708 118.893 120.570 0.051 0.000 2.333 167 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 167 I C 2.649 178.832 176.117 0.110 0.000 1.106 167 I CA 1.187 62.550 61.300 0.104 0.000 1.411 167 I CB -0.252 37.745 38.000 -0.006 0.000 1.082 167 I HN 0.244 nan 8.210 nan 0.000 0.420 168 Q N 0.702 120.532 119.800 0.051 0.000 2.172 168 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 168 Q C 1.833 177.845 176.000 0.020 0.000 0.964 168 Q CA 1.140 56.961 55.803 0.029 0.000 0.855 168 Q CB 0.125 28.871 28.738 0.014 0.000 0.918 168 Q HN 0.224 nan 8.270 nan 0.000 0.444 169 K N 0.213 120.628 120.400 0.024 0.000 2.404 169 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 169 K C -0.222 176.370 176.600 -0.015 0.000 1.023 169 K CA 0.059 56.346 56.287 -0.001 0.000 1.094 169 K CB 0.371 32.866 32.500 -0.009 0.000 0.841 169 K HN 0.251 nan 8.250 nan 0.000 0.523 170 N N 1.995 120.705 118.700 0.016 0.000 2.721 170 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 170 N C -0.765 174.692 175.510 -0.088 0.000 1.072 170 N CA 1.003 54.004 53.050 -0.081 0.000 0.710 170 N CB -1.648 36.733 38.487 -0.176 0.000 0.993 170 N HN 0.170 nan 8.380 nan 0.000 0.547 171 T N 1.183 115.726 114.554 -0.018 0.000 2.946 171 T HA 0.036 4.386 4.350 -0.000 0.000 0.312 171 T C 0.840 175.266 174.700 -0.456 0.000 1.066 171 T CA 0.156 62.097 62.100 -0.266 0.000 1.138 171 T CB 0.542 69.178 68.868 -0.386 0.000 1.014 171 T HN 0.242 nan 8.240 nan 0.000 0.544 172 N N 1.052 119.474 118.700 -0.463 0.000 2.487 172 N HA 0.594 5.334 4.740 -0.000 0.000 0.292 172 N C -1.061 174.090 175.510 -0.599 0.000 1.108 172 N CA -0.589 52.254 53.050 -0.344 0.000 0.956 172 N CB 0.948 39.371 38.487 -0.108 0.000 1.176 172 N HN 0.451 nan 8.380 nan 0.000 0.484 173 F N 0.658 120.555 119.950 -0.088 0.000 2.551 173 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 173 F C -0.269 175.347 175.800 -0.306 0.000 1.089 173 F CA -0.920 56.927 58.000 -0.256 0.000 0.915 173 F CB 1.482 40.031 39.000 -0.751 0.000 1.186 173 F HN 0.132 nan 8.300 nan 0.000 0.456 174 I N 3.293 123.911 120.570 0.081 0.000 2.355 174 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 174 I C -1.122 175.127 176.117 0.220 0.000 0.999 174 I CA -0.338 61.023 61.300 0.102 0.000 1.163 174 I CB 0.988 39.088 38.000 0.166 0.000 1.316 174 I HN 0.453 nan 8.210 nan 0.000 0.454 175 F N 6.969 126.965 119.950 0.076 0.000 2.388 175 F HA 0.539 5.066 4.527 0.000 0.000 0.358 175 F C 0.112 175.882 175.800 -0.049 0.000 1.122 175 F CA -0.865 56.941 58.000 -0.323 0.000 1.056 175 F CB 1.232 39.639 39.000 -0.987 0.000 1.155 175 F HN 0.223 nan 8.300 nan 0.000 0.461 176 I N 3.599 124.399 120.570 0.383 0.000 2.378 176 I HA 0.646 4.816 4.170 -0.000 0.000 0.291 176 I C -0.323 176.122 176.117 0.546 0.000 0.992 176 I CA -0.446 61.122 61.300 0.447 0.000 1.154 176 I CB 1.673 39.887 38.000 0.357 0.000 1.315 176 I HN 0.622 nan 8.210 nan 0.000 0.448 177 A N 3.947 127.075 122.820 0.514 0.000 2.454 177 A HA 0.920 5.240 4.320 -0.000 0.000 0.302 177 A C -0.431 177.455 177.584 0.503 0.000 1.079 177 A CA -0.558 51.778 52.037 0.497 0.000 0.731 177 A CB 1.816 21.059 19.000 0.405 0.000 1.299 177 A HN 0.651 nan 8.150 nan 0.000 0.413 178 T N -1.122 113.667 114.554 0.392 0.000 2.893 178 T HA 0.711 5.061 4.350 -0.000 0.000 0.291 178 T C 0.863 175.795 174.700 0.386 0.000 1.028 178 T CA 0.421 62.748 62.100 0.379 0.000 0.995 178 T CB 1.156 70.157 68.868 0.221 0.000 1.051 178 T HN 2.605 nan 8.240 nan 0.000 0.470 179 G N 2.635 111.666 108.800 0.385 0.000 2.660 179 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.321 179 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.321 179 G C 1.184 176.317 174.900 0.387 0.000 1.246 179 G CA 1.748 47.038 45.100 0.316 0.000 1.000 179 G HN 2.011 nan 8.290 nan 0.000 0.550 180 T N -0.509 114.223 114.554 0.296 0.000 3.163 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.260 180 T C 2.277 177.121 174.700 0.240 0.000 1.156 180 T CA 1.366 63.632 62.100 0.276 0.000 1.072 180 T CB -0.231 68.815 68.868 0.296 0.000 0.937 180 T HN 1.614 nan 8.240 nan 0.000 0.528 181 G N 1.294 110.229 108.800 0.224 0.000 2.535 181 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 181 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 181 G C 1.234 176.053 174.900 -0.135 0.000 1.122 181 G CA 0.332 45.477 45.100 0.077 0.000 0.769 181 G HN 0.521 nan 8.290 nan 0.000 0.549 182 I N 1.036 121.548 120.570 -0.097 0.000 2.394 182 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 182 I C 2.751 178.732 176.117 -0.226 0.000 1.136 182 I CA 0.941 62.106 61.300 -0.226 0.000 1.425 182 I CB -0.201 37.532 38.000 -0.446 0.000 1.079 182 I HN 0.083 nan 8.210 nan 0.000 0.425 183 S N 1.750 117.386 115.700 -0.108 0.000 2.365 183 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 183 S C -0.432 173.953 174.600 -0.358 0.000 1.039 183 S CA 2.088 60.220 58.200 -0.113 0.000 1.033 183 S CB -1.581 61.639 63.200 0.034 0.000 0.887 183 S HN 0.461 nan 8.310 nan 0.000 0.447 184 P HA -0.095 nan 4.420 nan 0.000 0.218 184 P C 0.720 177.296 177.300 -1.206 0.000 1.149 184 P CA 1.222 63.854 63.100 -0.779 0.000 0.817 184 P CB -0.187 31.107 31.700 -0.677 0.000 0.785 185 Y N 0.169 119.913 120.300 -0.926 0.000 2.242 185 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 185 Y C 2.652 178.172 175.900 -0.633 0.000 1.137 185 Y CA -0.056 57.427 58.100 -1.029 0.000 1.181 185 Y CB -1.615 36.376 38.460 -0.782 0.000 0.989 185 Y HN -0.159 nan 8.280 nan 0.000 0.527 186 I N 0.086 120.456 120.570 -0.333 0.000 2.194 186 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 186 I C 2.540 178.488 176.117 -0.282 0.000 1.093 186 I CA 2.100 63.215 61.300 -0.308 0.000 1.355 186 I CB -1.712 36.025 38.000 -0.437 0.000 1.046 186 I HN 0.319 nan 8.210 nan 0.000 0.413 187 S N 0.822 116.337 115.700 -0.308 0.000 2.368 187 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 187 S C 2.249 176.815 174.600 -0.057 0.000 1.029 187 S CA 0.732 58.837 58.200 -0.158 0.000 0.988 187 S CB -1.117 62.013 63.200 -0.117 0.000 0.838 187 S HN 0.427 nan 8.310 nan 0.000 0.462 188 F N 1.774 121.528 119.950 -0.326 0.000 2.043 188 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 188 F C 2.525 178.102 175.800 -0.371 0.000 1.118 188 F CA 1.233 58.979 58.000 -0.423 0.000 1.202 188 F CB -0.499 38.098 39.000 -0.671 0.000 0.965 188 F HN 0.201 nan 8.300 nan 0.000 0.482 189 L N 0.056 121.174 121.223 -0.174 0.000 2.042 189 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 189 L C 2.337 179.048 176.870 -0.265 0.000 1.076 189 L CA 1.519 56.153 54.840 -0.344 0.000 0.749 189 L CB -0.643 40.901 42.059 -0.858 0.000 0.893 189 L HN 0.124 nan 8.230 nan 0.000 0.432 190 K N -0.203 120.111 120.400 -0.145 0.000 2.097 190 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 190 K C 2.238 178.899 176.600 0.101 0.000 1.049 190 K CA 1.256 57.636 56.287 0.155 0.000 0.933 190 K CB -0.051 32.536 32.500 0.144 0.000 0.717 190 K HN 0.166 nan 8.250 nan 0.000 0.442 191 K N 0.890 121.283 120.400 -0.011 0.000 2.031 191 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 191 K C 2.079 178.583 176.600 -0.161 0.000 1.049 191 K CA 0.904 57.154 56.287 -0.062 0.000 0.939 191 K CB -0.015 32.432 32.500 -0.089 0.000 0.717 191 K HN 0.058 nan 8.250 nan 0.000 0.438 192 L N -0.111 120.908 121.223 -0.341 0.000 2.083 192 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 192 L C 1.442 177.914 176.870 -0.663 0.000 1.083 192 L CA 1.189 55.605 54.840 -0.707 0.000 0.752 192 L CB -0.201 41.136 42.059 -1.203 0.000 0.899 192 L HN 0.095 nan 8.230 nan 0.000 0.433 193 F N -0.115 119.767 119.950 -0.113 0.000 2.660 193 F HA 0.489 5.016 4.527 -0.000 0.000 0.297 193 F C 1.249 177.115 175.800 0.109 0.000 1.132 193 F CA -0.017 57.968 58.000 -0.025 0.000 1.372 193 F CB -0.791 38.161 39.000 -0.079 0.000 1.003 193 F HN 0.045 nan 8.300 nan 0.000 0.524 206 N N 3.605 122.374 118.700 0.116 0.000 2.733 206 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 206 N C -1.794 173.766 175.510 0.083 0.000 1.720 206 N CA -0.209 52.897 53.050 0.093 0.000 0.803 206 N CB 0.867 39.394 38.487 0.066 0.000 1.208 206 N HN 0.704 nan 8.380 nan 0.000 0.498 207 Y N 0.886 121.142 120.300 -0.075 0.000 2.331 207 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 207 Y C 0.740 176.587 175.900 -0.088 0.000 0.992 207 Y CA -0.410 57.599 58.100 -0.150 0.000 1.121 207 Y CB 1.092 39.338 38.460 -0.357 0.000 1.184 207 Y HN 0.175 nan 8.280 nan 0.000 0.469 208 T N 1.693 115.861 114.554 -0.644 0.000 3.288 208 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 208 T C 0.689 175.032 174.700 -0.596 0.000 1.008 208 T CA -0.038 61.796 62.100 -0.443 0.000 0.929 208 T CB -0.384 68.380 68.868 -0.172 0.000 1.152 208 T HN 0.843 nan 8.240 nan 0.000 0.517 209 G N 0.694 108.707 108.800 -1.311 0.000 2.684 209 G HA2 0.405 4.365 3.960 -0.000 0.000 0.255 209 G HA3 0.405 4.365 3.960 -0.000 0.000 0.255 209 G C -1.255 173.495 174.900 -0.251 0.000 1.219 209 G CA -0.577 44.081 45.100 -0.737 0.000 0.901 209 G HN 0.457 nan 8.290 nan 0.000 0.548 210 Y N -0.504 119.695 120.300 -0.169 0.000 2.352 210 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 210 Y C -0.167 175.729 175.900 -0.006 0.000 0.992 210 Y CA -0.860 57.189 58.100 -0.085 0.000 1.100 210 Y CB 1.339 39.679 38.460 -0.199 0.000 1.192 210 Y HN 0.299 nan 8.280 nan 0.000 0.458 211 I N 5.286 125.680 120.570 -0.294 0.000 2.406 211 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 211 I C -0.633 175.252 176.117 -0.385 0.000 0.999 211 I CA -0.420 60.733 61.300 -0.245 0.000 1.124 211 I CB 2.052 39.981 38.000 -0.119 0.000 1.289 211 I HN 0.551 nan 8.210 nan 0.000 0.441 212 T N 6.919 121.340 114.554 -0.221 0.000 2.807 212 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 212 T C -0.260 174.392 174.700 -0.080 0.000 0.993 212 T CA -0.353 61.678 62.100 -0.116 0.000 0.970 212 T CB 1.162 70.105 68.868 0.124 0.000 0.950 212 T HN 0.254 nan 8.240 nan 0.000 0.441 213 I N 3.110 123.610 120.570 -0.117 0.000 2.436 213 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 213 I C -1.140 174.929 176.117 -0.079 0.000 1.010 213 I CA -0.974 60.315 61.300 -0.018 0.000 1.098 213 I CB 1.499 39.486 38.000 -0.021 0.000 1.266 213 I HN 0.593 nan 8.210 nan 0.000 0.434 214 Y N 5.921 126.342 120.300 0.201 0.000 2.331 214 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 214 Y C -0.687 175.391 175.900 0.297 0.000 0.976 214 Y CA -0.440 57.797 58.100 0.228 0.000 1.137 214 Y CB 1.292 39.872 38.460 0.199 0.000 1.172 214 Y HN 0.372 nan 8.280 nan 0.000 0.478 215 Y N 2.715 123.149 120.300 0.223 0.000 2.327 215 Y HA 0.632 5.182 4.550 -0.000 0.000 0.325 215 Y C -0.361 175.718 175.900 0.298 0.000 0.999 215 Y CA -1.908 56.345 58.100 0.254 0.000 1.195 215 Y CB 1.453 40.043 38.460 0.218 0.000 1.132 215 Y HN 0.663 nan 8.280 nan 0.000 0.455 216 G N 4.870 113.869 108.800 0.333 0.000 2.335 216 G HA2 0.592 4.552 3.960 -0.000 0.000 0.316 216 G HA3 0.592 4.552 3.960 -0.000 0.000 0.316 216 G C -1.117 173.802 174.900 0.032 0.000 1.129 216 G CA -0.348 44.853 45.100 0.168 0.000 0.899 216 G HN 0.829 nan 8.290 nan 0.000 0.448 217 V N 0.574 120.493 119.914 0.009 0.000 3.167 217 V HA 0.526 4.646 4.120 -0.000 0.000 0.310 217 V C 0.931 177.047 176.094 0.038 0.000 1.207 217 V CA -1.041 61.236 62.300 -0.037 0.000 1.059 217 V CB 1.102 32.788 31.823 -0.229 0.000 1.079 217 V HN 0.621 nan 8.190 nan 0.000 0.446 218 Y N 2.196 122.408 120.300 -0.145 0.000 2.145 218 Y HA 0.098 4.648 4.550 0.000 0.000 0.286 218 Y C 0.893 176.498 175.900 -0.491 0.000 1.145 218 Y CA 2.112 60.087 58.100 -0.208 0.000 1.148 218 Y CB 0.043 38.406 38.460 -0.161 0.000 0.981 218 Y HN 1.087 nan 8.280 nan 0.000 0.507 219 N N -1.961 116.297 118.700 -0.737 0.000 3.277 219 N HA 0.059 4.799 4.740 -0.000 0.000 0.278 219 N C 0.359 175.079 175.510 -1.316 0.000 1.544 219 N CA -0.111 52.169 53.050 -1.282 0.000 0.869 219 N CB 0.255 38.081 38.487 -1.101 0.000 1.584 219 N HN 0.116 nan 8.380 nan 0.000 0.564 220 E N -0.857 118.466 120.200 -1.462 0.000 2.106 220 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 220 E C -0.158 176.143 176.600 -0.498 0.000 0.984 220 E CA 1.288 57.055 56.400 -1.055 0.000 0.806 220 E CB -0.146 29.173 29.700 -0.636 0.000 0.750 220 E HN 0.517 nan 8.360 nan 0.000 0.458 221 D N -0.360 119.820 120.400 -0.368 0.000 2.392 221 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 221 D C 0.963 177.163 176.300 -0.167 0.000 1.003 221 D CA 0.476 54.353 54.000 -0.205 0.000 0.917 221 D CB 0.209 40.928 40.800 -0.136 0.000 0.890 221 D HN -0.004 nan 8.370 nan 0.000 0.532 222 S N -0.494 115.080 115.700 -0.210 0.000 2.539 222 S HA 0.220 4.690 4.470 -0.000 0.000 0.221 222 S C 0.883 175.418 174.600 -0.108 0.000 0.987 222 S CA -0.429 57.695 58.200 -0.126 0.000 0.929 222 S CB 0.825 63.986 63.200 -0.065 0.000 0.832 222 S HN 0.175 nan 8.310 nan 0.000 0.492 223 I N 3.262 123.747 120.570 -0.141 0.000 2.662 223 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 223 I C -0.168 176.026 176.117 0.128 0.000 1.161 223 I CA 0.255 61.560 61.300 0.007 0.000 1.415 223 I CB 0.227 38.233 38.000 0.008 0.000 1.385 223 I HN 0.061 nan 8.210 nan 0.000 0.552 224 L N 7.800 129.200 121.223 0.295 0.000 2.326 224 L HA 0.200 4.540 4.340 -0.000 0.000 0.278 224 L C -0.108 176.896 176.870 0.225 0.000 1.092 224 L CA -0.707 54.209 54.840 0.128 0.000 0.810 224 L CB 0.139 42.254 42.059 0.094 0.000 1.153 224 L HN 0.577 nan 8.230 nan 0.000 0.439 225 Y N 0.652 121.030 120.300 0.130 0.000 3.825 225 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 225 Y C 1.084 177.081 175.900 0.163 0.000 1.195 225 Y CA 0.510 58.676 58.100 0.109 0.000 1.699 225 Y CB -1.835 36.689 38.460 0.106 0.000 1.531 225 Y HN 0.511 nan 8.280 nan 0.000 0.640 226 L N 0.779 122.148 121.223 0.242 0.000 2.021 226 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 226 L C 1.870 178.866 176.870 0.210 0.000 1.074 226 L CA 2.606 57.579 54.840 0.221 0.000 0.760 226 L CB -0.527 41.590 42.059 0.097 0.000 0.889 226 L HN 0.381 nan 8.230 nan 0.000 0.433 227 N N -0.125 118.671 118.700 0.160 0.000 2.069 227 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 227 N C 1.810 177.430 175.510 0.184 0.000 1.031 227 N CA 1.679 54.808 53.050 0.131 0.000 0.852 227 N CB -0.254 38.274 38.487 0.068 0.000 1.018 227 N HN 0.466 nan 8.380 nan 0.000 0.423 228 E N 0.404 120.744 120.200 0.233 0.000 2.077 228 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 228 E C 2.099 178.986 176.600 0.479 0.000 0.989 228 E CA 0.518 57.105 56.400 0.312 0.000 0.800 228 E CB -0.207 29.677 29.700 0.307 0.000 0.746 228 E HN 0.300 nan 8.360 nan 0.000 0.452 229 L N 0.547 122.011 121.223 0.403 0.000 2.027 229 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 229 L C 2.380 179.453 176.870 0.339 0.000 1.074 229 L CA 1.258 56.333 54.840 0.391 0.000 0.745 229 L CB -0.346 41.962 42.059 0.414 0.000 0.898 229 L HN 0.157 nan 8.230 nan 0.000 0.433 230 E N -0.691 119.683 120.200 0.291 0.000 2.077 230 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 230 E C 2.022 178.705 176.600 0.139 0.000 0.989 230 E CA 1.630 58.151 56.400 0.201 0.000 0.800 230 E CB -0.192 29.604 29.700 0.160 0.000 0.746 230 E HN 0.427 nan 8.360 nan 0.000 0.452 231 Y N 0.588 120.902 120.300 0.023 0.000 2.070 231 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 231 Y C 1.982 177.781 175.900 -0.168 0.000 1.148 231 Y CA 1.876 59.904 58.100 -0.120 0.000 1.125 231 Y CB -0.656 37.675 38.460 -0.216 0.000 0.975 231 Y HN -0.053 nan 8.280 nan 0.000 0.492 232 F N 0.643 120.615 119.950 0.036 0.000 2.126 232 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 232 F C 2.810 178.533 175.800 -0.129 0.000 1.096 232 F CA 2.021 59.984 58.000 -0.062 0.000 1.255 232 F CB -0.748 38.310 39.000 0.096 0.000 0.997 232 F HN 0.181 nan 8.300 nan 0.000 0.479 233 Q N 0.646 120.514 119.800 0.114 0.000 2.124 233 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 233 Q C 1.963 177.915 176.000 -0.081 0.000 0.977 233 Q CA 1.643 57.459 55.803 0.023 0.000 0.850 233 Q CB -0.039 28.729 28.738 0.049 0.000 0.901 233 Q HN 0.333 nan 8.270 nan 0.000 0.429 234 K N -0.777 119.535 120.400 -0.146 0.000 2.167 234 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 234 K C 1.980 178.363 176.600 -0.360 0.000 1.052 234 K CA 0.852 57.016 56.287 -0.205 0.000 0.956 234 K CB 0.152 32.553 32.500 -0.164 0.000 0.735 234 K HN 0.273 nan 8.250 nan 0.000 0.451 235 M N -0.268 118.960 119.600 -0.620 0.000 2.254 235 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 235 M C 0.265 175.908 176.300 -1.094 0.000 1.066 235 M CA 1.488 56.201 55.300 -0.979 0.000 1.123 235 M CB -0.066 31.628 32.600 -1.510 0.000 1.388 235 M HN 0.023 nan 8.290 nan 0.000 0.425 236 Y N -0.337 119.790 120.300 -0.289 0.000 2.495 236 Y HA 0.302 4.852 4.550 -0.000 0.000 0.362 236 Y C -1.613 174.205 175.900 -0.136 0.000 0.956 236 Y CA -2.353 55.617 58.100 -0.216 0.000 1.127 236 Y CB -0.415 37.809 38.460 -0.393 0.000 1.173 236 Y HN 0.121 nan 8.280 nan 0.000 0.639 237 P HA -0.147 nan 4.420 nan 0.000 0.226 237 P C 0.915 178.216 177.300 0.001 0.000 1.153 237 P CA 1.313 64.392 63.100 -0.036 0.000 0.777 237 P CB 0.559 32.227 31.700 -0.053 0.000 0.794 238 N N -0.359 118.365 118.700 0.040 0.000 2.412 238 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 238 N C 0.583 176.148 175.510 0.092 0.000 1.101 238 N CA 0.288 53.384 53.050 0.077 0.000 0.881 238 N CB 0.086 38.621 38.487 0.081 0.000 0.969 238 N HN 0.044 nan 8.380 nan 0.000 0.459 239 N N -0.676 118.053 118.700 0.048 0.000 2.166 239 N HA 0.323 5.063 4.740 -0.000 0.000 0.213 239 N C -0.845 174.561 175.510 -0.174 0.000 1.222 239 N CA 0.038 53.092 53.050 0.007 0.000 0.900 239 N CB 1.547 40.166 38.487 0.221 0.000 1.055 239 N HN 0.063 nan 8.380 nan 0.000 0.515 240 I N 0.332 120.799 120.570 -0.171 0.000 2.499 240 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 240 I C -1.068 174.894 176.117 -0.259 0.000 1.048 240 I CA -0.665 60.520 61.300 -0.192 0.000 1.062 240 I CB 2.140 40.129 38.000 -0.018 0.000 1.238 240 I HN 0.011 nan 8.210 nan 0.000 0.426 241 N N 7.492 125.984 118.700 -0.347 0.000 2.461 241 N HA 0.562 5.302 4.740 -0.000 0.000 0.284 241 N C -1.502 173.754 175.510 -0.423 0.000 1.049 241 N CA -0.484 52.362 53.050 -0.339 0.000 0.889 241 N CB 1.545 39.856 38.487 -0.293 0.000 1.365 241 N HN 0.472 nan 8.380 nan 0.000 0.499 242 I N 3.416 123.719 120.570 -0.445 0.000 2.362 242 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 242 I C -0.393 175.319 176.117 -0.675 0.000 0.994 242 I CA -0.751 60.240 61.300 -0.515 0.000 1.158 242 I CB 1.286 39.023 38.000 -0.440 0.000 1.315 242 I HN 0.385 nan 8.210 nan 0.000 0.451 243 H N 6.493 125.307 119.070 -0.426 0.000 2.581 243 H HA 0.341 4.897 4.556 -0.000 0.000 0.308 243 H C -1.088 174.099 175.328 -0.235 0.000 1.040 243 H CA -0.444 55.417 56.048 -0.311 0.000 1.231 243 H CB 0.832 30.349 29.762 -0.409 0.000 1.396 243 H HN 0.426 nan 8.280 nan 0.000 0.467 244 Y N 1.308 121.638 120.300 0.050 0.000 2.320 244 Y HA 0.354 4.904 4.550 -0.000 0.000 0.324 244 Y C 0.507 176.285 175.900 -0.202 0.000 1.190 244 Y CA -0.743 57.338 58.100 -0.031 0.000 1.215 244 Y CB 1.450 39.845 38.460 -0.109 0.000 1.221 244 Y HN 0.224 nan 8.280 nan 0.000 0.486 245 V N 3.163 123.075 119.914 -0.004 0.000 2.577 245 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 245 V C -0.920 175.158 176.094 -0.027 0.000 1.042 245 V CA -1.444 60.793 62.300 -0.105 0.000 0.872 245 V CB 1.260 33.134 31.823 0.084 0.000 0.998 245 V HN 0.570 nan 8.190 nan 0.000 0.423 246 F N 2.138 122.040 119.950 -0.080 0.000 2.415 246 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 246 F C 1.553 177.186 175.800 -0.279 0.000 1.119 246 F CA -0.571 57.247 58.000 -0.303 0.000 1.069 246 F CB 2.255 40.907 39.000 -0.580 0.000 1.124 246 F HN 0.632 nan 8.300 nan 0.000 0.472 247 S N 1.951 117.633 115.700 -0.029 0.000 2.439 247 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 247 S C 0.628 175.280 174.600 0.087 0.000 1.029 247 S CA 0.302 58.550 58.200 0.079 0.000 0.946 247 S CB -0.593 62.841 63.200 0.391 0.000 0.797 247 S HN 0.768 nan 8.310 nan 0.000 0.504 248 Y N 1.140 121.389 120.300 -0.085 0.000 4.324 248 Y HA -0.210 4.340 4.550 -0.000 0.000 0.224 248 Y C 0.104 176.068 175.900 0.107 0.000 1.113 248 Y CA 0.940 58.893 58.100 -0.245 0.000 1.887 248 Y CB -2.054 36.294 38.460 -0.186 0.000 1.602 248 Y HN 0.357 nan 8.280 nan 0.000 0.654 249 K N 0.297 120.955 120.400 0.430 0.000 2.443 249 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 249 K C -0.310 176.501 176.600 0.351 0.000 0.933 249 K CA -0.823 55.705 56.287 0.402 0.000 0.792 249 K CB 1.455 34.130 32.500 0.292 0.000 1.185 249 K HN 0.104 nan 8.250 nan 0.000 0.425 250 Q N 2.216 122.096 119.800 0.134 0.000 3.254 250 Q HA 0.090 4.430 4.340 -0.000 0.000 0.315 250 Q C -0.550 175.435 176.000 -0.025 0.000 1.405 250 Q CA -0.183 55.562 55.803 -0.097 0.000 0.966 250 Q CB -0.310 28.294 28.738 -0.223 0.000 1.706 250 Q HN 0.252 nan 8.270 nan 0.000 0.525 251 N N -0.604 118.107 118.700 0.019 0.000 2.519 251 N HA 0.093 4.833 4.740 -0.000 0.000 0.291 251 N C -0.281 175.212 175.510 -0.028 0.000 1.107 251 N CA -0.255 52.793 53.050 -0.003 0.000 0.904 251 N CB 1.776 40.277 38.487 0.025 0.000 1.500 251 N HN -0.073 nan 8.380 nan 0.000 0.510 252 S N 1.749 117.367 115.700 -0.138 0.000 2.402 252 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 252 S C 1.069 175.532 174.600 -0.228 0.000 1.021 252 S CA 0.839 58.874 58.200 -0.274 0.000 0.974 252 S CB -0.068 62.719 63.200 -0.689 0.000 0.800 252 S HN 0.664 nan 8.310 nan 0.000 0.484 253 D N 0.778 121.085 120.400 -0.155 0.000 2.117 253 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 253 D C 2.086 178.397 176.300 0.018 0.000 0.982 253 D CA 1.016 55.003 54.000 -0.022 0.000 0.828 253 D CB -0.028 40.776 40.800 0.008 0.000 0.967 253 D HN 0.406 nan 8.370 nan 0.000 0.464 254 A N 0.329 123.150 122.820 0.001 0.000 1.883 254 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 254 A C 2.374 180.027 177.584 0.116 0.000 1.186 254 A CA 2.171 54.203 52.037 -0.009 0.000 0.624 254 A CB -0.989 18.054 19.000 0.073 0.000 0.822 254 A HN 0.215 nan 8.150 nan 0.000 0.444 255 T N 0.807 115.470 114.554 0.183 0.000 2.684 255 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 255 T C 2.291 177.116 174.700 0.209 0.000 1.036 255 T CA 2.167 64.419 62.100 0.253 0.000 1.148 255 T CB -0.507 68.465 68.868 0.173 0.000 0.863 255 T HN 0.800 nan 8.240 nan 0.000 0.436 256 S N 1.247 117.028 115.700 0.136 0.000 2.423 256 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 256 S C 1.802 176.443 174.600 0.070 0.000 1.014 256 S CA 0.596 58.860 58.200 0.108 0.000 0.965 256 S CB -0.887 62.378 63.200 0.109 0.000 0.785 256 S HN 0.547 nan 8.310 nan 0.000 0.495 257 F N 1.843 121.738 119.950 -0.092 0.000 2.134 257 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 257 F C 2.006 177.716 175.800 -0.150 0.000 1.097 257 F CA 1.118 59.012 58.000 -0.177 0.000 1.264 257 F CB -0.471 38.337 39.000 -0.319 0.000 1.001 257 F HN 0.139 nan 8.300 nan 0.000 0.479 258 Y N -0.551 119.829 120.300 0.132 0.000 2.293 258 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 258 Y C 2.399 178.249 175.900 -0.084 0.000 1.137 258 Y CA 0.936 59.044 58.100 0.013 0.000 1.202 258 Y CB -0.483 38.080 38.460 0.171 0.000 0.990 258 Y HN -0.067 nan 8.280 nan 0.000 0.537 259 V N 0.087 120.050 119.914 0.081 0.000 2.307 259 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 259 V C 2.322 178.290 176.094 -0.211 0.000 1.045 259 V CA 2.054 64.356 62.300 0.003 0.000 1.024 259 V CB -0.665 31.194 31.823 0.061 0.000 0.651 259 V HN 0.421 nan 8.190 nan 0.000 0.449 260 Q N -0.059 119.564 119.800 -0.295 0.000 2.061 260 Q HA -0.321 4.019 4.340 -0.000 0.000 0.204 260 Q C 2.104 177.796 176.000 -0.514 0.000 0.984 260 Q CA 2.411 57.920 55.803 -0.490 0.000 0.846 260 Q CB -0.266 28.200 28.738 -0.452 0.000 0.902 260 Q HN 0.674 nan 8.270 nan 0.000 0.421 261 D N -0.080 120.061 120.400 -0.431 0.000 2.133 261 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 261 D C 1.668 177.901 176.300 -0.112 0.000 0.997 261 D CA 1.292 55.140 54.000 -0.254 0.000 0.840 261 D CB 0.052 40.653 40.800 -0.332 0.000 0.947 261 D HN 0.282 nan 8.370 nan 0.000 0.452 262 E N -0.225 119.908 120.200 -0.111 0.000 2.152 262 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 262 E C 2.468 178.988 176.600 -0.134 0.000 0.983 262 E CA 0.334 56.706 56.400 -0.047 0.000 0.818 262 E CB -0.047 29.692 29.700 0.065 0.000 0.758 262 E HN 0.501 nan 8.360 nan 0.000 0.467 263 I N -0.034 120.290 120.570 -0.410 0.000 2.252 263 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 263 I C 2.283 178.177 176.117 -0.372 0.000 1.102 263 I CA 1.024 61.917 61.300 -0.677 0.000 1.385 263 I CB -0.430 36.839 38.000 -1.218 0.000 1.064 263 I HN 0.071 nan 8.210 nan 0.000 0.414 264 Y N 1.428 121.545 120.300 -0.305 0.000 2.114 264 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 264 Y C 2.656 178.482 175.900 -0.123 0.000 1.165 264 Y CA 1.127 59.109 58.100 -0.196 0.000 1.148 264 Y CB -0.160 38.195 38.460 -0.176 0.000 0.972 264 Y HN 0.060 nan 8.280 nan 0.000 0.504 265 K N 0.130 120.569 120.400 0.065 0.000 2.160 265 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 265 K C 0.956 177.576 176.600 0.033 0.000 1.047 265 K CA 1.426 57.734 56.287 0.035 0.000 0.930 265 K CB -0.156 32.358 32.500 0.023 0.000 0.720 265 K HN 0.370 nan 8.250 nan 0.000 0.450 266 R N -0.126 120.392 120.500 0.030 0.000 2.662 266 R HA 0.127 4.467 4.340 -0.000 0.000 0.396 266 R C 1.055 177.424 176.300 0.115 0.000 1.096 266 R CA -0.164 55.977 56.100 0.069 0.000 1.081 266 R CB 0.466 30.814 30.300 0.081 0.000 1.382 266 R HN 0.012 nan 8.270 nan 0.000 0.580 267 K N 0.913 121.364 120.400 0.085 0.000 2.074 267 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 267 K C 1.167 177.869 176.600 0.170 0.000 1.048 267 K CA 2.019 58.378 56.287 0.120 0.000 0.926 267 K CB 0.100 32.667 32.500 0.112 0.000 0.713 267 K HN 0.056 nan 8.250 nan 0.000 0.444 268 T N 0.709 115.330 114.554 0.111 0.000 2.708 268 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 268 T C 1.502 176.287 174.700 0.140 0.000 1.037 268 T CA 1.580 63.740 62.100 0.100 0.000 1.146 268 T CB -0.215 68.685 68.868 0.053 0.000 0.865 268 T HN 0.378 nan 8.240 nan 0.000 0.435 269 E N 0.102 120.396 120.200 0.156 0.000 2.058 269 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 269 E C 1.843 178.583 176.600 0.233 0.000 0.997 269 E CA 1.135 57.642 56.400 0.179 0.000 0.801 269 E CB -0.270 29.544 29.700 0.189 0.000 0.746 269 E HN 0.429 nan 8.360 nan 0.000 0.450 270 F N 1.023 121.049 119.950 0.126 0.000 2.075 270 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 270 F C 1.941 177.840 175.800 0.164 0.000 1.113 270 F CA 1.414 59.499 58.000 0.141 0.000 1.218 270 F CB -0.123 38.905 39.000 0.046 0.000 0.984 270 F HN -0.066 nan 8.300 nan 0.000 0.472 271 L N -0.032 121.353 121.223 0.270 0.000 2.093 271 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 271 L C 1.896 178.861 176.870 0.158 0.000 1.085 271 L CA 1.256 56.225 54.840 0.214 0.000 0.755 271 L CB -0.777 41.420 42.059 0.230 0.000 0.904 271 L HN 0.142 nan 8.230 nan 0.000 0.435 272 N N -0.213 118.567 118.700 0.134 0.000 2.331 272 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 272 N C 1.838 177.431 175.510 0.138 0.000 1.019 272 N CA 0.852 53.962 53.050 0.101 0.000 0.881 272 N CB -0.148 38.394 38.487 0.092 0.000 0.972 272 N HN 0.240 nan 8.380 nan 0.000 0.435 273 L N -0.898 120.419 121.223 0.157 0.000 2.044 273 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 273 L C 1.976 178.927 176.870 0.134 0.000 1.075 273 L CA 0.940 55.889 54.840 0.182 0.000 0.747 273 L CB -0.300 41.807 42.059 0.081 0.000 0.903 273 L HN 0.099 nan 8.230 nan 0.000 0.435 274 F N 0.978 120.863 119.950 -0.108 0.000 2.113 274 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 274 F C 2.392 178.180 175.800 -0.021 0.000 1.103 274 F CA 1.608 59.549 58.000 -0.100 0.000 1.248 274 F CB -0.270 38.623 39.000 -0.179 0.000 0.999 274 F HN 0.112 nan 8.300 nan 0.000 0.475 275 N N 0.445 119.107 118.700 -0.064 0.000 2.148 275 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 275 N C 1.458 176.862 175.510 -0.176 0.000 1.031 275 N CA 1.446 54.401 53.050 -0.159 0.000 0.848 275 N CB -0.725 37.761 38.487 -0.002 0.000 1.005 275 N HN 0.335 nan 8.380 nan 0.000 0.427 276 N N 0.119 118.731 118.700 -0.147 0.000 2.290 276 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 276 N C 1.109 176.395 175.510 -0.373 0.000 1.016 276 N CA 0.648 53.532 53.050 -0.276 0.000 0.871 276 N CB -0.287 37.994 38.487 -0.344 0.000 0.987 276 N HN 0.352 nan 8.380 nan 0.000 0.431 277 Y N 1.250 121.478 120.300 -0.120 0.000 2.466 277 Y HA 0.185 4.735 4.550 -0.000 0.000 0.272 277 Y C 0.134 175.942 175.900 -0.154 0.000 1.169 277 Y CA -0.189 57.833 58.100 -0.129 0.000 1.285 277 Y CB 0.277 38.662 38.460 -0.125 0.000 1.078 277 Y HN -0.235 nan 8.280 nan 0.000 0.523 278 K N -0.479 119.860 120.400 -0.101 0.000 3.257 278 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 278 K C -0.616 175.893 176.600 -0.153 0.000 0.984 278 K CA 0.307 56.478 56.287 -0.193 0.000 0.739 278 K CB -2.381 30.023 32.500 -0.160 0.000 1.351 278 K HN 0.301 nan 8.250 nan 0.000 0.463 279 C N 1.838 121.078 119.300 -0.100 0.000 2.637 279 C HA 0.099 4.559 4.460 -0.000 0.000 0.418 279 C C 1.203 176.268 174.990 0.125 0.000 1.319 279 C CA -0.606 58.414 59.018 0.005 0.000 1.949 279 C CB 0.191 28.005 27.740 0.124 0.000 2.639 279 C HN 0.268 nan 8.230 nan 0.000 0.594 280 E N 2.308 122.589 120.200 0.134 0.000 2.324 280 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 280 E C -0.442 176.494 176.600 0.560 0.000 1.028 280 E CA -0.110 56.531 56.400 0.401 0.000 0.890 280 E CB 0.859 30.895 29.700 0.559 0.000 1.004 280 E HN 0.500 nan 8.360 nan 0.000 0.431 281 L N 4.943 126.464 121.223 0.497 0.000 2.287 281 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 281 L C -1.519 175.583 176.870 0.386 0.000 1.022 281 L CA -0.546 54.549 54.840 0.426 0.000 0.814 281 L CB 0.416 42.582 42.059 0.178 0.000 1.217 281 L HN 0.253 nan 8.230 nan 0.000 0.420 282 Y N 5.344 125.959 120.300 0.525 0.000 2.377 282 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 282 Y C -0.297 175.999 175.900 0.659 0.000 1.011 282 Y CA -0.567 57.915 58.100 0.637 0.000 1.093 282 Y CB 1.736 40.595 38.460 0.664 0.000 1.201 282 Y HN 0.443 nan 8.280 nan 0.000 0.455 283 I N 3.140 124.191 120.570 0.802 0.000 2.466 283 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 283 I C -1.109 175.284 176.117 0.458 0.000 1.026 283 I CA -0.483 61.139 61.300 0.535 0.000 1.078 283 I CB 1.666 39.829 38.000 0.271 0.000 1.249 283 I HN 0.578 nan 8.210 nan 0.000 0.429 284 C N 5.105 124.613 119.300 0.348 0.000 2.782 284 C HA 0.966 5.426 4.460 -0.000 0.000 0.328 284 C C 0.254 175.237 174.990 -0.013 0.000 1.145 284 C CA 0.678 59.715 59.018 0.031 0.000 1.358 284 C CB 0.490 28.157 27.740 -0.123 0.000 1.841 284 C HN 1.139 nan 8.230 nan 0.000 0.477 285 G N 3.459 112.104 108.800 -0.258 0.000 2.236 285 G HA2 0.111 4.072 3.960 -0.000 0.000 0.231 285 G HA3 0.111 4.072 3.960 -0.000 0.000 0.231 285 G C -0.681 173.805 174.900 -0.691 0.000 1.334 285 G CA -0.251 44.584 45.100 -0.442 0.000 1.137 285 G HN 1.181 nan 8.290 nan 0.000 0.482 286 H N 2.107 120.925 119.070 -0.420 0.000 3.038 286 H HA 0.081 4.637 4.556 -0.000 0.000 0.338 286 H C 1.942 177.154 175.328 -0.194 0.000 1.041 286 H CA 1.298 57.181 56.048 -0.275 0.000 1.394 286 H CB 0.786 30.496 29.762 -0.087 0.000 1.357 286 H HN 0.588 nan 8.280 nan 0.000 0.600 287 K N 1.897 121.894 120.400 -0.672 0.000 2.218 287 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 287 K C 2.063 178.562 176.600 -0.169 0.000 1.046 287 K CA 1.565 57.630 56.287 -0.371 0.000 0.933 287 K CB -0.036 32.264 32.500 -0.334 0.000 0.728 287 K HN 0.510 nan 8.250 nan 0.000 0.454 288 S N 1.667 117.357 115.700 -0.016 0.000 2.447 288 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 288 S C 2.036 176.691 174.600 0.092 0.000 1.006 288 S CA 0.983 59.273 58.200 0.150 0.000 0.957 288 S CB -0.782 62.608 63.200 0.317 0.000 0.773 288 S HN 0.390 nan 8.310 nan 0.000 0.507 289 I N 0.945 121.549 120.570 0.056 0.000 2.493 289 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 289 I C 2.764 178.853 176.117 -0.046 0.000 1.160 289 I CA 0.898 62.208 61.300 0.017 0.000 1.445 289 I CB -0.542 37.482 38.000 0.040 0.000 1.086 289 I HN 0.174 nan 8.210 nan 0.000 0.433 290 R N 1.376 121.804 120.500 -0.120 0.000 2.122 290 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 290 R C 2.382 178.518 176.300 -0.273 0.000 1.129 290 R CA 2.460 58.399 56.100 -0.269 0.000 0.925 290 R CB -0.566 29.419 30.300 -0.524 0.000 0.850 290 R HN 0.378 nan 8.270 nan 0.000 0.431 291 Y N 0.153 120.447 120.300 -0.010 0.000 2.395 291 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 291 Y C 2.383 178.249 175.900 -0.055 0.000 1.123 291 Y CA 0.853 58.940 58.100 -0.022 0.000 1.227 291 Y CB 0.132 38.590 38.460 -0.004 0.000 1.012 291 Y HN 0.100 nan 8.280 nan 0.000 0.552 292 K N -0.276 120.158 120.400 0.058 0.000 2.152 292 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 292 K C 1.867 178.361 176.600 -0.178 0.000 1.048 292 K CA 1.544 57.799 56.287 -0.053 0.000 0.933 292 K CB -0.338 32.125 32.500 -0.062 0.000 0.721 292 K HN 0.170 nan 8.250 nan 0.000 0.447 293 V N 1.051 120.870 119.914 -0.158 0.000 2.446 293 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 293 V C 2.198 178.183 176.094 -0.182 0.000 1.039 293 V CA 1.153 63.326 62.300 -0.213 0.000 1.045 293 V CB -0.263 31.482 31.823 -0.130 0.000 0.681 293 V HN 0.269 nan 8.190 nan 0.000 0.459 294 M N -0.034 119.501 119.600 -0.108 0.000 2.108 294 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 294 M C 1.922 178.142 176.300 -0.134 0.000 1.066 294 M CA 1.565 56.803 55.300 -0.103 0.000 1.107 294 M CB -1.472 31.175 32.600 0.077 0.000 1.356 294 M HN 0.307 nan 8.290 nan 0.000 0.406 295 D N 0.238 120.602 120.400 -0.059 0.000 2.149 295 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 295 D C 2.128 178.380 176.300 -0.080 0.000 0.990 295 D CA 1.128 55.100 54.000 -0.046 0.000 0.839 295 D CB -0.220 40.583 40.800 0.005 0.000 0.948 295 D HN 0.383 nan 8.370 nan 0.000 0.460 296 I N 0.097 120.558 120.570 -0.181 0.000 2.439 296 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 296 I C 2.095 178.141 176.117 -0.118 0.000 1.139 296 I CA 0.469 61.663 61.300 -0.175 0.000 1.438 296 I CB 0.063 37.809 38.000 -0.424 0.000 1.085 296 I HN -0.037 nan 8.210 nan 0.000 0.427 297 L N 0.216 121.287 121.223 -0.253 0.000 2.395 297 L HA -0.093 4.247 4.340 -0.000 0.000 0.218 297 L C 2.377 178.938 176.870 -0.515 0.000 1.130 297 L CA 0.579 55.153 54.840 -0.444 0.000 0.826 297 L CB -0.431 41.127 42.059 -0.835 0.000 0.941 297 L HN 0.157 nan 8.230 nan 0.000 0.451 298 K N 0.300 120.501 120.400 -0.331 0.000 2.021 298 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 298 K C 1.254 177.844 176.600 -0.018 0.000 1.047 298 K CA 0.793 56.995 56.287 -0.143 0.000 0.943 298 K CB -0.564 31.899 32.500 -0.062 0.000 0.725 298 K HN 0.327 nan 8.250 nan 0.000 0.439 299 S N 1.565 117.277 115.700 0.020 0.000 2.549 299 S HA 0.059 4.529 4.470 -0.000 0.000 0.279 299 S C 0.279 174.977 174.600 0.163 0.000 1.321 299 S CA -0.351 57.892 58.200 0.072 0.000 1.054 299 S CB 0.099 63.383 63.200 0.140 0.000 0.899 299 S HN 0.420 nan 8.310 nan 0.000 0.497 300 H N -0.785 118.318 119.070 0.056 0.000 2.820 300 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 300 H C -0.715 174.661 175.328 0.080 0.000 1.187 300 H CA 1.501 57.587 56.048 0.063 0.000 1.144 300 H CB -1.233 28.568 29.762 0.065 0.000 1.354 300 H HN 0.861 nan 8.280 nan 0.000 0.395 301 D N -1.157 119.330 120.400 0.145 0.000 2.837 301 D HA 0.224 4.864 4.640 -0.000 0.000 0.220 301 D C 0.909 177.305 176.300 0.161 0.000 1.236 301 D CA -0.456 53.643 54.000 0.164 0.000 0.838 301 D CB 1.199 42.106 40.800 0.179 0.000 1.647 301 D HN 0.044 nan 8.370 nan 0.000 0.486 302 Q N 1.272 121.176 119.800 0.175 0.000 2.137 302 Q HA 0.123 4.463 4.340 -0.000 0.000 0.198 302 Q C -0.060 176.092 176.000 0.253 0.000 0.960 302 Q CA 0.180 56.079 55.803 0.160 0.000 0.847 302 Q CB 0.147 28.950 28.738 0.108 0.000 0.915 302 Q HN 0.529 nan 8.270 nan 0.000 0.448 303 F N 2.246 122.249 119.950 0.088 0.000 2.351 303 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 303 F C -0.696 175.149 175.800 0.074 0.000 1.069 303 F CA 0.019 58.082 58.000 0.105 0.000 1.077 303 F CB -0.653 38.409 39.000 0.103 0.000 1.431 303 F HN 0.131 nan 8.300 nan 0.000 0.798 304 D N 3.735 124.064 120.400 -0.118 0.000 2.478 304 D HA 0.183 4.823 4.640 -0.000 0.000 0.274 304 D C 0.992 177.111 176.300 -0.303 0.000 1.234 304 D CA -0.243 53.663 54.000 -0.157 0.000 1.069 304 D CB 0.312 41.059 40.800 -0.087 0.000 1.113 304 D HN 0.618 nan 8.370 nan 0.000 0.571 305 E N -0.790 119.291 120.200 -0.199 0.000 2.481 305 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 305 E C 0.954 177.465 176.600 -0.149 0.000 1.027 305 E CA -0.005 56.276 56.400 -0.199 0.000 0.900 305 E CB 0.399 30.023 29.700 -0.127 0.000 0.993 305 E HN 0.232 nan 8.360 nan 0.000 0.482 306 K N 0.636 120.957 120.400 -0.131 0.000 2.361 306 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 306 K C 1.687 178.219 176.600 -0.113 0.000 1.039 306 K CA 0.442 56.666 56.287 -0.105 0.000 1.001 306 K CB 0.314 32.760 32.500 -0.089 0.000 0.795 306 K HN -0.056 nan 8.250 nan 0.000 0.495 307 K N 0.730 121.046 120.400 -0.140 0.000 2.137 307 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 307 K C 1.626 178.247 176.600 0.035 0.000 1.052 307 K CA 0.775 57.030 56.287 -0.053 0.000 0.961 307 K CB 0.194 32.700 32.500 0.010 0.000 0.741 307 K HN -0.001 nan 8.250 nan 0.000 0.452 308 K N 1.169 121.468 120.400 -0.168 0.000 2.283 308 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 308 K C 1.702 178.254 176.600 -0.079 0.000 1.048 308 K CA 0.895 57.116 56.287 -0.110 0.000 0.948 308 K CB 0.038 32.426 32.500 -0.186 0.000 0.742 308 K HN 0.082 nan 8.250 nan 0.000 0.458 309 K N 0.717 121.067 120.400 -0.083 0.000 2.209 309 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 309 K C 1.645 178.173 176.600 -0.122 0.000 1.048 309 K CA 1.007 57.242 56.287 -0.088 0.000 0.940 309 K CB 0.059 32.526 32.500 -0.055 0.000 0.729 309 K HN 0.088 nan 8.250 nan 0.000 0.451 310 R N 0.383 120.860 120.500 -0.038 0.000 2.359 310 R HA 0.123 4.463 4.340 -0.000 0.000 0.231 310 R C -0.475 175.861 176.300 0.060 0.000 0.913 310 R CA -0.027 56.111 56.100 0.062 0.000 1.075 310 R CB 0.742 31.116 30.300 0.123 0.000 1.087 310 R HN -0.096 nan 8.270 nan 0.000 0.515 311 V N 2.127 121.957 119.914 -0.140 0.000 2.398 311 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 311 V C -0.208 175.646 176.094 -0.399 0.000 1.026 311 V CA -0.694 61.537 62.300 -0.114 0.000 0.868 311 V CB 1.539 33.406 31.823 0.073 0.000 0.982 311 V HN 0.230 nan 8.190 nan 0.000 0.443 312 H N 3.264 122.312 119.070 -0.036 0.000 2.589 312 H HA 0.656 5.212 4.556 -0.000 0.000 0.351 312 H C -1.223 174.323 175.328 0.364 0.000 1.074 312 H CA -0.535 55.532 56.048 0.032 0.000 1.203 312 H CB 2.463 31.958 29.762 -0.445 0.000 1.558 312 H HN 0.415 nan 8.280 nan 0.000 0.522 313 V N 2.487 122.695 119.914 0.491 0.000 2.588 313 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 313 V C -0.081 176.105 176.094 0.154 0.000 1.042 313 V CA -0.712 61.785 62.300 0.328 0.000 0.877 313 V CB 2.236 34.133 31.823 0.123 0.000 0.996 313 V HN 0.722 nan 8.190 nan 0.000 0.425 314 E N 3.344 123.418 120.200 -0.210 0.000 2.731 314 E HA 0.535 4.885 4.350 -0.000 0.000 0.248 314 E C -0.939 175.539 176.600 -0.205 0.000 1.084 314 E CA -0.289 55.871 56.400 -0.399 0.000 0.776 314 E CB 1.411 30.399 29.700 -1.185 0.000 1.404 314 E HN 0.691 nan 8.360 nan 0.000 0.395 315 V N 0.985 120.845 119.914 -0.090 0.000 3.019 315 V HA 0.908 5.028 4.120 -0.000 0.000 0.317 315 V C -0.697 175.379 176.094 -0.029 0.000 1.094 315 V CA -0.645 61.556 62.300 -0.166 0.000 1.000 315 V CB 1.004 32.709 31.823 -0.197 0.000 1.060 315 V HN 0.502 nan 8.190 nan 0.000 0.443 316 Y N 0.000 120.226 120.300 -0.124 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 316 Y CA 0.000 58.030 58.100 -0.116 0.000 1.940 316 Y CB 0.000 38.400 38.460 -0.100 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758