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_A DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDXXXXXXRN 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 0.000 175.529 175.510 0.031 0.000 1.280 5 N CA 0.000 52.969 53.050 -0.136 0.000 0.885 5 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 6 F N -0.105 119.785 119.950 -0.100 0.000 2.367 6 F HA 0.291 4.818 4.527 0.000 0.000 0.298 6 F C 0.790 176.405 175.800 -0.308 0.000 1.094 6 F CA -0.251 57.632 58.000 -0.196 0.000 1.409 6 F CB 0.269 39.186 39.000 -0.138 0.000 1.064 6 F HN 0.262 nan 8.300 nan 0.000 0.528 7 I N 2.053 122.575 120.570 -0.081 0.000 2.598 7 I HA -0.115 4.056 4.170 0.000 0.000 0.284 7 I C 0.523 176.545 176.117 -0.158 0.000 1.140 7 I CA 0.366 61.557 61.300 -0.182 0.000 1.420 7 I CB -0.944 36.993 38.000 -0.106 0.000 1.387 7 I HN 0.360 nan 8.210 nan 0.000 0.553 8 N N 3.521 122.080 118.700 -0.236 0.000 2.714 8 N HA -0.223 4.517 4.740 0.000 0.000 0.250 8 N C 1.161 176.555 175.510 -0.193 0.000 1.117 8 N CA 0.158 53.109 53.050 -0.164 0.000 0.719 8 N CB -0.989 37.477 38.487 -0.035 0.000 1.081 8 N HN 0.590 nan 8.380 nan 0.000 0.557 9 L N -1.153 119.890 121.223 -0.300 0.000 2.043 9 L HA -0.179 4.162 4.340 0.000 0.000 0.212 9 L C 0.264 176.714 176.870 -0.700 0.000 1.075 9 L CA 1.683 56.225 54.840 -0.497 0.000 0.752 9 L CB -0.173 41.510 42.059 -0.628 0.000 0.891 9 L HN 0.289 nan 8.230 nan 0.000 0.432 10 Y N -1.097 119.126 120.300 -0.128 0.000 2.393 10 Y HA 0.392 4.942 4.550 0.000 0.000 0.341 10 Y C 0.496 176.393 175.900 -0.006 0.000 0.988 10 Y CA -1.013 57.063 58.100 -0.040 0.000 1.078 10 Y CB 1.686 40.152 38.460 0.010 0.000 1.203 10 Y HN -0.128 nan 8.280 nan 0.000 0.453 11 T N -2.852 111.797 114.554 0.158 0.000 2.858 11 T HA 0.348 4.698 4.350 0.000 0.000 0.285 11 T C 0.865 175.631 174.700 0.110 0.000 1.052 11 T CA -0.378 61.802 62.100 0.133 0.000 1.009 11 T CB 0.870 69.791 68.868 0.088 0.000 1.241 11 T HN 0.528 nan 8.240 nan 0.000 0.542 12 V N -0.980 118.986 119.914 0.085 0.000 2.688 12 V HA -0.017 4.103 4.120 0.000 0.000 0.256 12 V C 2.109 178.242 176.094 0.064 0.000 1.084 12 V CA 1.425 63.753 62.300 0.046 0.000 1.103 12 V CB -1.325 30.536 31.823 0.064 0.000 0.688 12 V HN 0.779 nan 8.190 nan 0.000 0.480 13 K N 2.053 122.501 120.400 0.080 0.000 2.305 13 K HA 0.101 4.421 4.320 0.000 0.000 0.199 13 K C 0.838 177.499 176.600 0.101 0.000 1.047 13 K CA 0.835 57.176 56.287 0.090 0.000 0.976 13 K CB -0.049 32.493 32.500 0.071 0.000 0.765 13 K HN 0.860 nan 8.250 nan 0.000 0.474 14 N N -0.273 118.492 118.700 0.108 0.000 2.711 14 N HA 0.157 4.897 4.740 0.000 0.000 0.263 14 N C -3.158 172.477 175.510 0.208 0.000 1.667 14 N CA -1.402 51.738 53.050 0.150 0.000 0.785 14 N CB 0.791 39.364 38.487 0.143 0.000 1.231 14 N HN -0.169 nan 8.380 nan 0.000 0.503 15 P HA 0.132 nan 4.420 nan 0.000 0.274 15 P C -0.136 177.190 177.300 0.044 0.000 1.237 15 P CA -0.643 62.490 63.100 0.056 0.000 0.793 15 P CB 1.317 32.905 31.700 -0.187 0.000 0.977 16 L N 1.936 123.057 121.223 -0.169 0.000 2.281 16 L HA 0.285 4.625 4.340 0.000 0.000 0.285 16 L C 0.557 177.250 176.870 -0.294 0.000 1.074 16 L CA -0.252 54.362 54.840 -0.376 0.000 0.817 16 L CB -0.055 41.544 42.059 -0.767 0.000 1.168 16 L HN 0.270 nan 8.230 nan 0.000 0.434 17 K N 4.860 125.078 120.400 -0.304 0.000 2.349 17 K HA 0.336 4.656 4.320 0.000 0.000 0.288 17 K C -1.146 175.226 176.600 -0.380 0.000 1.058 17 K CA -0.294 55.645 56.287 -0.579 0.000 0.953 17 K CB 0.231 32.492 32.500 -0.397 0.000 0.997 17 K HN 0.759 nan 8.250 nan 0.000 0.477 18 C N 2.775 121.828 119.300 -0.412 0.000 3.161 18 C HA 0.571 5.031 4.460 0.000 0.000 0.330 18 C C -0.801 174.060 174.990 -0.215 0.000 1.396 18 C CA -0.926 57.946 59.018 -0.242 0.000 1.536 18 C CB 1.924 29.535 27.740 -0.216 0.000 1.978 18 C HN 0.809 nan 8.230 nan 0.000 0.454 19 K N 1.102 121.413 120.400 -0.149 0.000 2.468 19 K HA 0.513 4.833 4.320 0.000 0.000 0.252 19 K C -1.185 175.344 176.600 -0.118 0.000 0.932 19 K CA -0.484 55.729 56.287 -0.124 0.000 0.794 19 K CB 1.051 33.492 32.500 -0.098 0.000 1.241 19 K HN 0.527 nan 8.250 nan 0.000 0.428 20 I N 4.962 125.457 120.570 -0.126 0.000 2.581 20 I HA -0.044 4.126 4.170 0.000 0.000 0.285 20 I C 1.254 177.309 176.117 -0.104 0.000 1.129 20 I CA 0.365 61.584 61.300 -0.134 0.000 1.397 20 I CB 0.655 38.554 38.000 -0.168 0.000 1.399 20 I HN 0.495 nan 8.210 nan 0.000 0.537 21 V N 5.003 124.865 119.914 -0.087 0.000 2.685 21 V HA 0.084 4.204 4.120 0.000 0.000 0.244 21 V C 0.562 176.627 176.094 -0.048 0.000 1.054 21 V CA 1.202 63.467 62.300 -0.059 0.000 1.076 21 V CB -0.094 31.704 31.823 -0.040 0.000 0.725 21 V HN 0.763 nan 8.190 nan 0.000 0.467 22 D N -1.011 119.358 120.400 -0.052 0.000 2.609 22 D HA 0.381 5.021 4.640 0.000 0.000 0.239 22 D C -1.205 175.068 176.300 -0.046 0.000 1.229 22 D CA -0.512 53.472 54.000 -0.026 0.000 0.808 22 D CB 2.199 43.021 40.800 0.037 0.000 1.448 22 D HN 0.003 nan 8.370 nan 0.000 0.433 23 K N 2.724 123.106 120.400 -0.031 0.000 2.716 23 K HA 0.430 4.750 4.320 0.000 0.000 0.249 23 K C -1.471 175.161 176.600 0.053 0.000 1.004 23 K CA -0.416 55.842 56.287 -0.048 0.000 0.968 23 K CB 0.541 32.918 32.500 -0.205 0.000 1.214 23 K HN 0.407 nan 8.250 nan 0.000 0.476 24 I N 2.542 123.213 120.570 0.168 0.000 2.433 24 I HA 0.239 4.409 4.170 0.000 0.000 0.292 24 I C 0.196 176.429 176.117 0.193 0.000 1.001 24 I CA -1.113 60.279 61.300 0.154 0.000 1.119 24 I CB 1.642 39.695 38.000 0.088 0.000 1.289 24 I HN 0.471 nan 8.210 nan 0.000 0.438 25 N N 5.099 123.879 118.700 0.134 0.000 2.454 25 N HA 0.089 4.829 4.740 0.000 0.000 0.260 25 N C 0.545 175.982 175.510 -0.123 0.000 1.218 25 N CA 0.454 53.445 53.050 -0.098 0.000 0.904 25 N CB 1.192 39.599 38.487 -0.133 0.000 1.065 25 N HN 0.625 nan 8.380 nan 0.000 0.462 26 L N 2.538 123.644 121.223 -0.195 0.000 2.529 26 L HA 0.079 4.419 4.340 0.000 0.000 0.223 26 L C 0.626 177.387 176.870 -0.182 0.000 1.113 26 L CA 0.064 54.775 54.840 -0.216 0.000 0.861 26 L CB 0.194 42.076 42.059 -0.294 0.000 1.012 26 L HN 0.383 nan 8.230 nan 0.000 0.461 27 V N -2.636 117.172 119.914 -0.178 0.000 2.966 27 V HA 0.531 4.651 4.120 0.000 0.000 0.317 27 V C -0.060 175.959 176.094 -0.125 0.000 1.070 27 V CA -1.042 61.168 62.300 -0.149 0.000 1.008 27 V CB 1.797 33.523 31.823 -0.161 0.000 1.070 27 V HN 0.038 nan 8.190 nan 0.000 0.457 28 R N 1.869 122.302 120.500 -0.112 0.000 2.691 28 R HA 0.557 4.897 4.340 0.000 0.000 0.259 28 R C -1.935 174.310 176.300 -0.092 0.000 1.048 28 R CA -1.894 54.150 56.100 -0.093 0.000 1.086 28 R CB 0.782 31.030 30.300 -0.086 0.000 1.166 28 R HN 0.491 nan 8.270 nan 0.000 0.526 29 P HA -0.121 nan 4.420 nan 0.000 0.218 29 P C -0.283 176.974 177.300 -0.070 0.000 1.146 29 P CA 1.414 64.474 63.100 -0.068 0.000 0.813 29 P CB 0.137 31.806 31.700 -0.051 0.000 0.778 30 N N -1.533 117.126 118.700 -0.068 0.000 2.461 30 N HA 0.014 4.754 4.740 0.000 0.000 0.188 30 N C 0.235 175.698 175.510 -0.078 0.000 1.134 30 N CA -0.106 52.910 53.050 -0.057 0.000 0.878 30 N CB -0.049 38.418 38.487 -0.034 0.000 0.972 30 N HN 0.013 nan 8.380 nan 0.000 0.456 31 S N 1.387 117.017 115.700 -0.117 0.000 2.528 31 S HA 0.155 4.625 4.470 0.000 0.000 0.277 31 S C -1.419 173.043 174.600 -0.230 0.000 1.297 31 S CA -1.556 56.541 58.200 -0.172 0.000 1.052 31 S CB 0.734 63.838 63.200 -0.161 0.000 0.917 31 S HN 0.139 nan 8.310 nan 0.000 0.492 32 P HA 0.066 nan 4.420 nan 0.000 0.242 32 P C -0.496 176.642 177.300 -0.271 0.000 1.197 32 P CA 0.261 63.138 63.100 -0.371 0.000 0.765 32 P CB 0.011 31.322 31.700 -0.649 0.000 0.936 33 N N 0.805 119.359 118.700 -0.243 0.000 2.466 33 N HA 0.195 4.936 4.740 0.000 0.000 0.294 33 N C -0.422 174.973 175.510 -0.190 0.000 1.129 33 N CA -0.322 52.611 53.050 -0.195 0.000 0.931 33 N CB 1.633 40.017 38.487 -0.173 0.000 1.193 33 N HN 0.049 nan 8.380 nan 0.000 0.500 34 E N 1.133 121.222 120.200 -0.185 0.000 2.129 34 E HA 0.434 4.784 4.350 0.000 0.000 0.268 34 E C -1.509 174.898 176.600 -0.321 0.000 0.900 34 E CA -0.573 55.667 56.400 -0.267 0.000 0.755 34 E CB 0.846 30.449 29.700 -0.161 0.000 1.117 34 E HN 0.204 nan 8.360 nan 0.000 0.410 35 V N 5.217 124.862 119.914 -0.448 0.000 2.623 35 V HA 0.362 4.482 4.120 0.000 0.000 0.304 35 V C -1.232 174.573 176.094 -0.482 0.000 1.054 35 V CA -0.819 61.281 62.300 -0.333 0.000 0.882 35 V CB 1.228 32.941 31.823 -0.183 0.000 1.002 35 V HN 0.600 nan 8.190 nan 0.000 0.424 36 Y N 2.047 122.301 120.300 -0.076 0.000 2.393 36 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 36 Y C 0.172 176.036 175.900 -0.060 0.000 0.988 36 Y CA -0.628 57.426 58.100 -0.077 0.000 1.078 36 Y CB 1.643 40.036 38.460 -0.111 0.000 1.203 36 Y HN 0.795 nan 8.280 nan 0.000 0.453 37 H N 3.724 122.810 119.070 0.027 0.000 2.668 37 H HA 0.480 5.036 4.556 0.000 0.000 0.303 37 H C -1.388 173.947 175.328 0.011 0.000 1.074 37 H CA -0.245 55.807 56.048 0.007 0.000 1.406 37 H CB 0.439 30.187 29.762 -0.022 0.000 1.442 37 H HN 0.589 nan 8.280 nan 0.000 0.482 38 L N 5.076 126.063 121.223 -0.393 0.000 2.296 38 L HA 0.320 4.661 4.340 0.000 0.000 0.286 38 L C 0.052 176.653 176.870 -0.448 0.000 1.023 38 L CA -0.597 54.043 54.840 -0.334 0.000 0.812 38 L CB 1.637 43.525 42.059 -0.285 0.000 1.223 38 L HN 0.695 nan 8.230 nan 0.000 0.421 39 E N 3.984 124.029 120.200 -0.257 0.000 2.174 39 E HA 0.532 4.882 4.350 0.000 0.000 0.282 39 E C -1.227 175.300 176.600 -0.122 0.000 0.992 39 E CA -0.537 55.771 56.400 -0.153 0.000 0.803 39 E CB 1.403 31.105 29.700 0.003 0.000 1.090 39 E HN 0.467 nan 8.360 nan 0.000 0.396 40 I N 4.171 124.677 120.570 -0.107 0.000 2.447 40 I HA 0.168 4.338 4.170 0.000 0.000 0.287 40 I C -0.439 175.670 176.117 -0.013 0.000 1.023 40 I CA -0.939 60.300 61.300 -0.102 0.000 1.083 40 I CB 1.673 39.567 38.000 -0.177 0.000 1.245 40 I HN 0.423 nan 8.210 nan 0.000 0.434 41 N N 4.868 123.546 118.700 -0.037 0.000 2.401 41 N HA 0.087 4.827 4.740 0.000 0.000 0.255 41 N C 0.236 175.734 175.510 -0.021 0.000 1.110 41 N CA -0.049 52.977 53.050 -0.040 0.000 0.949 41 N CB 0.363 38.809 38.487 -0.068 0.000 1.110 41 N HN 0.605 nan 8.380 nan 0.000 0.490 42 H N 1.413 120.437 119.070 -0.076 0.000 2.592 42 H HA 0.413 4.969 4.556 0.000 0.000 0.279 42 H C -0.195 175.111 175.328 -0.037 0.000 1.089 42 H CA -0.538 55.465 56.048 -0.077 0.000 1.150 42 H CB -0.485 29.245 29.762 -0.052 0.000 1.575 42 H HN 0.539 nan 8.280 nan 0.000 0.547 43 N N 0.375 118.923 118.700 -0.252 0.000 2.693 43 N HA -0.218 4.523 4.740 0.000 0.000 0.249 43 N C 1.215 176.607 175.510 -0.197 0.000 1.119 43 N CA 1.053 53.990 53.050 -0.188 0.000 0.717 43 N CB -1.167 37.270 38.487 -0.085 0.000 1.071 43 N HN 0.872 nan 8.380 nan 0.000 0.555 44 G N -1.700 106.845 108.800 -0.425 0.000 2.162 44 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 44 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 44 G C 0.696 175.655 174.900 0.098 0.000 0.976 44 G CA 0.556 45.546 45.100 -0.182 0.000 0.655 44 G HN 0.409 nan 8.290 nan 0.000 0.533 45 L N -1.295 120.066 121.223 0.229 0.000 2.375 45 L HA 0.403 4.743 4.340 0.000 0.000 0.215 45 L C 1.271 178.348 176.870 0.344 0.000 1.108 45 L CA -0.045 54.947 54.840 0.253 0.000 0.830 45 L CB 0.126 42.284 42.059 0.165 0.000 0.959 45 L HN 0.257 nan 8.230 nan 0.000 0.457 46 F N 2.433 122.581 119.950 0.329 0.000 2.421 46 F HA 0.217 4.744 4.527 0.000 0.000 0.358 46 F C 0.324 176.128 175.800 0.006 0.000 1.115 46 F CA -0.640 57.377 58.000 0.029 0.000 1.160 46 F CB 0.291 39.055 39.000 -0.393 0.000 1.123 46 F HN -0.221 nan 8.300 nan 0.000 0.508 47 K N 7.449 127.594 120.400 -0.425 0.000 2.185 47 K HA 0.328 4.648 4.320 0.000 0.000 0.269 47 K C -1.270 174.919 176.600 -0.685 0.000 0.987 47 K CA -0.488 55.373 56.287 -0.709 0.000 0.865 47 K CB 1.590 33.408 32.500 -1.136 0.000 1.090 47 K HN 0.715 nan 8.250 nan 0.000 0.450 48 Y N -0.732 119.232 120.300 -0.559 0.000 2.581 48 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 48 Y C -1.234 174.822 175.900 0.260 0.000 1.108 48 Y CA -1.374 56.738 58.100 0.021 0.000 1.033 48 Y CB 0.865 39.453 38.460 0.212 0.000 1.318 48 Y HN 0.306 nan 8.280 nan 0.000 0.459 49 L N 2.148 123.755 121.223 0.640 0.000 2.375 49 L HA 0.488 4.828 4.340 0.000 0.000 0.268 49 L C -0.207 176.770 176.870 0.179 0.000 1.058 49 L CA -1.214 53.743 54.840 0.195 0.000 0.803 49 L CB 1.044 43.101 42.059 -0.004 0.000 1.212 49 L HN 0.619 nan 8.230 nan 0.000 0.451 50 E N 1.128 121.410 120.200 0.138 0.000 2.529 50 E HA 0.233 4.583 4.350 0.000 0.000 0.259 50 E C 0.889 177.632 176.600 0.239 0.000 0.966 50 E CA 1.424 57.947 56.400 0.205 0.000 0.937 50 E CB 0.191 30.012 29.700 0.202 0.000 0.923 50 E HN 0.769 nan 8.360 nan 0.000 0.468 51 G N 2.376 111.267 108.800 0.152 0.000 2.234 51 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 51 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 51 G C 0.016 175.033 174.900 0.196 0.000 0.997 51 G CA 0.049 45.239 45.100 0.151 0.000 0.623 51 G HN 0.687 nan 8.290 nan 0.000 0.514 52 H N 1.597 120.784 119.070 0.195 0.000 2.607 52 H HA 0.500 5.056 4.556 0.000 0.000 0.367 52 H C 1.107 176.476 175.328 0.067 0.000 1.181 52 H CA 0.557 56.696 56.048 0.152 0.000 1.402 52 H CB 0.906 30.791 29.762 0.206 0.000 1.474 52 H HN 0.386 nan 8.280 nan 0.000 0.596 53 T N -0.515 114.168 114.554 0.215 0.000 2.944 53 T HA 0.503 4.854 4.350 0.000 0.000 0.284 53 T C 0.140 174.934 174.700 0.156 0.000 1.010 53 T CA -1.019 61.142 62.100 0.102 0.000 1.025 53 T CB 0.777 69.668 68.868 0.038 0.000 1.079 53 T HN 0.764 nan 8.240 nan 0.000 0.516 54 C N -0.339 119.014 119.300 0.088 0.000 2.667 54 C HA 0.996 5.456 4.460 0.000 0.000 0.323 54 C C 0.712 175.808 174.990 0.175 0.000 1.214 54 C CA -0.692 58.406 59.018 0.133 0.000 1.721 54 C CB 0.595 28.149 27.740 -0.310 0.000 2.275 54 C HN 1.249 nan 8.230 nan 0.000 0.491 55 G N 0.806 109.757 108.800 0.252 0.000 2.371 55 G HA2 0.680 4.640 3.960 0.000 0.000 0.326 55 G HA3 0.680 4.640 3.960 0.000 0.000 0.326 55 G C -1.044 173.925 174.900 0.114 0.000 1.127 55 G CA -0.671 44.521 45.100 0.154 0.000 0.885 55 G HN 0.885 nan 8.290 nan 0.000 0.477 56 I N 1.561 122.216 120.570 0.142 0.000 2.433 56 I HA 0.317 4.487 4.170 0.000 0.000 0.292 56 I C -0.363 175.793 176.117 0.065 0.000 1.001 56 I CA -0.701 60.666 61.300 0.110 0.000 1.119 56 I CB 2.227 40.325 38.000 0.162 0.000 1.289 56 I HN 0.236 nan 8.210 nan 0.000 0.438 57 I N 7.798 128.370 120.570 0.004 0.000 2.291 57 I HA 0.277 4.448 4.170 0.000 0.000 0.290 57 I C -2.263 173.724 176.117 -0.217 0.000 1.050 57 I CA -1.899 59.381 61.300 -0.033 0.000 1.245 57 I CB 0.496 38.472 38.000 -0.040 0.000 1.405 57 I HN 0.190 nan 8.210 nan 0.000 0.478 58 P HA 0.028 nan 4.420 nan 0.000 0.268 58 P C -0.538 176.290 177.300 -0.788 0.000 1.204 58 P CA 0.342 62.786 63.100 -1.094 0.000 0.768 58 P CB 0.103 31.219 31.700 -0.973 0.000 0.842 59 Y N -1.399 118.111 120.300 -1.317 0.000 4.881 59 Y HA -0.299 4.251 4.550 0.000 0.000 0.241 59 Y C 0.631 176.409 175.900 -0.203 0.000 0.985 59 Y CA 0.356 58.165 58.100 -0.485 0.000 1.976 59 Y CB -2.917 35.391 38.460 -0.253 0.000 1.528 59 Y HN 0.351 nan 8.280 nan 0.000 0.581 60 Y N 2.294 122.452 120.300 -0.238 0.000 2.702 60 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 60 Y C 0.530 176.235 175.900 -0.326 0.000 1.235 60 Y CA 0.485 58.411 58.100 -0.291 0.000 1.492 60 Y CB 0.415 38.609 38.460 -0.443 0.000 1.308 60 Y HN 0.242 nan 8.280 nan 0.000 0.589 61 N N 3.630 121.952 118.700 -0.629 0.000 2.336 61 N HA 0.201 4.941 4.740 0.000 0.000 0.290 61 N C -1.303 173.858 175.510 -0.581 0.000 1.058 61 N CA -0.639 52.181 53.050 -0.383 0.000 0.865 61 N CB 1.260 39.660 38.487 -0.145 0.000 1.581 61 N HN 0.715 nan 8.380 nan 0.000 0.480 99 C N 1.179 120.490 119.300 0.019 0.000 2.964 99 C HA 0.550 5.010 4.460 0.000 0.000 0.358 99 C C 0.517 175.559 174.990 0.087 0.000 1.289 99 C CA 0.593 59.651 59.018 0.067 0.000 1.856 99 C CB -0.010 27.782 27.740 0.085 0.000 2.488 99 C HN 0.610 nan 8.230 nan 0.000 0.604 100 A N 3.080 125.921 122.820 0.035 0.000 2.409 100 A HA 0.601 4.921 4.320 0.000 0.000 0.267 100 A C -0.205 177.361 177.584 -0.030 0.000 1.127 100 A CA 0.058 52.109 52.037 0.022 0.000 0.795 100 A CB 0.190 19.199 19.000 0.015 0.000 1.061 100 A HN 0.588 nan 8.150 nan 0.000 0.502 101 R N 2.338 122.839 120.500 0.002 0.000 2.390 101 R HA 0.318 4.658 4.340 0.000 0.000 0.291 101 R C -0.495 175.590 176.300 -0.359 0.000 1.070 101 R CA -0.264 55.742 56.100 -0.157 0.000 1.014 101 R CB 0.316 30.585 30.300 -0.053 0.000 1.007 101 R HN 0.686 nan 8.270 nan 0.000 0.466 102 L N 3.845 124.731 121.223 -0.562 0.000 2.326 102 L HA 0.356 4.696 4.340 0.000 0.000 0.278 102 L C -0.515 175.776 176.870 -0.965 0.000 1.092 102 L CA -0.323 54.200 54.840 -0.529 0.000 0.810 102 L CB 0.310 42.139 42.059 -0.383 0.000 1.153 102 L HN 0.443 nan 8.230 nan 0.000 0.439 103 Y N 0.392 120.608 120.300 -0.140 0.000 2.386 103 Y HA 0.226 4.777 4.550 0.000 0.000 0.334 103 Y C 0.321 176.134 175.900 -0.145 0.000 1.002 103 Y CA -0.750 57.256 58.100 -0.157 0.000 1.068 103 Y CB 2.085 40.469 38.460 -0.126 0.000 1.203 103 Y HN 0.470 nan 8.280 nan 0.000 0.443 104 S N 3.744 119.420 115.700 -0.040 0.000 2.549 104 S HA 0.236 4.707 4.470 0.000 0.000 0.286 104 S C 0.046 174.600 174.600 -0.077 0.000 1.314 104 S CA -0.304 57.856 58.200 -0.066 0.000 1.062 104 S CB -0.002 63.132 63.200 -0.109 0.000 0.865 104 S HN 0.415 nan 8.310 nan 0.000 0.498 105 I N 3.022 123.516 120.570 -0.126 0.000 2.471 105 I HA 0.053 4.223 4.170 0.000 0.000 0.286 105 I C 1.285 177.297 176.117 -0.174 0.000 1.079 105 I CA -0.067 61.104 61.300 -0.214 0.000 1.398 105 I CB 1.120 38.870 38.000 -0.417 0.000 1.403 105 I HN 0.769 nan 8.210 nan 0.000 0.530 106 S N 2.304 117.907 115.700 -0.160 0.000 2.540 106 S HA 0.107 4.577 4.470 0.000 0.000 0.218 106 S C 0.608 175.102 174.600 -0.177 0.000 0.977 106 S CA -0.403 57.664 58.200 -0.222 0.000 0.918 106 S CB -0.109 62.930 63.200 -0.270 0.000 0.806 106 S HN 0.660 nan 8.310 nan 0.000 0.496 107 S N 1.933 117.598 115.700 -0.059 0.000 2.687 107 S HA 0.689 5.159 4.470 0.000 0.000 0.283 107 S C 0.055 174.752 174.600 0.162 0.000 1.170 107 S CA -0.360 57.872 58.200 0.054 0.000 1.008 107 S CB 1.320 64.589 63.200 0.115 0.000 1.026 107 S HN 0.526 nan 8.310 nan 0.000 0.541 108 S N 0.359 116.154 115.700 0.160 0.000 2.616 108 S HA 0.324 4.794 4.470 0.000 0.000 0.277 108 S C 0.810 175.498 174.600 0.145 0.000 1.234 108 S CA -0.628 57.669 58.200 0.160 0.000 1.028 108 S CB 0.202 63.467 63.200 0.108 0.000 0.988 108 S HN 0.819 nan 8.310 nan 0.000 0.522 109 N N 2.141 120.819 118.700 -0.037 0.000 2.122 109 N HA -0.257 4.484 4.740 0.000 0.000 0.199 109 N C 1.236 176.704 175.510 -0.069 0.000 1.007 109 N CA 2.122 55.028 53.050 -0.240 0.000 0.892 109 N CB -0.459 37.911 38.487 -0.195 0.000 1.050 109 N HN 0.796 nan 8.380 nan 0.000 0.468 110 N N 0.262 118.971 118.700 0.014 0.000 2.398 110 N HA -0.014 4.726 4.740 0.000 0.000 0.188 110 N C 0.224 175.778 175.510 0.074 0.000 1.122 110 N CA 0.008 53.082 53.050 0.040 0.000 0.866 110 N CB 0.198 38.712 38.487 0.044 0.000 0.970 110 N HN 0.328 nan 8.380 nan 0.000 0.462 111 M N 1.453 121.120 119.600 0.112 0.000 2.238 111 M HA 0.015 4.495 4.480 0.000 0.000 0.347 111 M C 1.259 177.634 176.300 0.125 0.000 1.173 111 M CA 0.074 55.452 55.300 0.130 0.000 1.147 111 M CB 1.119 33.818 32.600 0.165 0.000 1.547 111 M HN -0.005 nan 8.290 nan 0.000 0.455 112 E N 2.126 122.377 120.200 0.084 0.000 2.028 112 E HA -0.101 4.250 4.350 0.000 0.000 0.191 112 E C 0.054 176.681 176.600 0.045 0.000 0.988 112 E CA 1.024 57.445 56.400 0.035 0.000 0.799 112 E CB 0.114 29.813 29.700 -0.001 0.000 0.755 112 E HN 0.675 nan 8.360 nan 0.000 0.447 113 N N 0.762 119.514 118.700 0.086 0.000 2.434 113 N HA 0.235 4.975 4.740 0.000 0.000 0.266 113 N C -0.106 175.542 175.510 0.230 0.000 1.223 113 N CA -0.287 52.845 53.050 0.136 0.000 0.972 113 N CB 0.738 39.263 38.487 0.065 0.000 1.207 113 N HN -0.042 nan 8.380 nan 0.000 0.525 114 L N -1.985 119.344 121.223 0.177 0.000 2.322 114 L HA 0.856 5.196 4.340 0.000 0.000 0.269 114 L C 0.103 176.909 176.870 -0.107 0.000 1.012 114 L CA -0.745 54.095 54.840 0.000 0.000 0.815 114 L CB 1.562 43.450 42.059 -0.284 0.000 1.295 114 L HN 0.573 nan 8.230 nan 0.000 0.438 115 S N 0.305 115.915 115.700 -0.150 0.000 2.632 115 S HA 0.950 5.420 4.470 0.000 0.000 0.289 115 S C -0.937 173.529 174.600 -0.223 0.000 1.115 115 S CA -0.714 57.349 58.200 -0.229 0.000 0.889 115 S CB 1.906 65.037 63.200 -0.115 0.000 1.116 115 S HN 0.865 nan 8.310 nan 0.000 0.486 116 V N 0.133 119.896 119.914 -0.251 0.000 3.048 116 V HA 0.787 4.907 4.120 0.000 0.000 0.303 116 V C -1.124 174.925 176.094 -0.075 0.000 1.214 116 V CA -0.291 61.924 62.300 -0.142 0.000 0.984 116 V CB 2.209 33.909 31.823 -0.205 0.000 1.054 116 V HN 1.475 nan 8.190 nan 0.000 0.430 117 A N 6.187 129.046 122.820 0.065 0.000 2.304 117 A HA 0.894 5.214 4.320 0.000 0.000 0.314 117 A C -0.960 176.654 177.584 0.049 0.000 1.187 117 A CA -0.381 51.715 52.037 0.099 0.000 0.810 117 A CB 0.587 19.730 19.000 0.239 0.000 1.183 117 A HN 0.695 nan 8.150 nan 0.000 0.487 118 I N 2.601 123.160 120.570 -0.019 0.000 2.410 118 I HA 0.284 4.454 4.170 0.000 0.000 0.286 118 I C 0.176 176.318 176.117 0.042 0.000 1.009 118 I CA -0.576 60.705 61.300 -0.032 0.000 1.111 118 I CB 1.851 39.679 38.000 -0.286 0.000 1.262 118 I HN 0.701 nan 8.210 nan 0.000 0.443 119 K N 6.734 127.196 120.400 0.103 0.000 2.350 119 K HA 0.305 4.625 4.320 0.000 0.000 0.279 119 K C -0.461 176.167 176.600 0.048 0.000 1.027 119 K CA -0.447 55.843 56.287 0.005 0.000 0.969 119 K CB 0.779 33.237 32.500 -0.069 0.000 0.954 119 K HN 0.463 nan 8.250 nan 0.000 0.474 120 I N 6.243 126.817 120.570 0.007 0.000 2.291 120 I HA 0.085 4.255 4.170 0.000 0.000 0.292 120 I C 0.385 176.556 176.117 0.091 0.000 1.064 120 I CA -0.242 61.147 61.300 0.148 0.000 1.269 120 I CB 0.143 38.265 38.000 0.204 0.000 1.418 120 I HN 0.570 nan 8.210 nan 0.000 0.485 121 H N 6.496 125.701 119.070 0.226 0.000 2.580 121 H HA 0.409 4.965 4.556 0.000 0.000 0.322 121 H C -0.268 175.184 175.328 0.207 0.000 1.082 121 H CA -0.275 55.893 56.048 0.201 0.000 1.383 121 H CB 1.528 31.414 29.762 0.208 0.000 1.450 121 H HN 0.437 nan 8.280 nan 0.000 0.505 122 K N 2.427 122.943 120.400 0.193 0.000 2.443 122 K HA 0.434 4.755 4.320 0.000 0.000 0.251 122 K C -1.217 175.468 176.600 0.142 0.000 0.972 122 K CA -0.792 55.487 56.287 -0.014 0.000 0.833 122 K CB 2.660 35.014 32.500 -0.242 0.000 1.317 122 K HN 0.591 nan 8.250 nan 0.000 0.441 123 Y N -1.896 118.351 120.300 -0.089 0.000 2.764 123 Y HA 0.546 5.096 4.550 0.000 0.000 0.331 123 Y C -1.289 174.581 175.900 -0.051 0.000 1.280 123 Y CA -1.204 56.874 58.100 -0.037 0.000 1.065 123 Y CB 1.224 39.691 38.460 0.011 0.000 1.319 123 Y HN 0.545 nan 8.280 nan 0.000 0.453 134 N N 0.813 119.182 118.700 -0.552 0.000 2.399 134 N HA 0.609 5.349 4.740 0.000 0.000 0.295 134 N C -1.751 173.356 175.510 -0.671 0.000 1.048 134 N CA -0.087 52.587 53.050 -0.627 0.000 0.886 134 N CB 1.345 39.206 38.487 -1.044 0.000 1.185 134 N HN 0.309 nan 8.380 nan 0.000 0.487 135 Y N -0.443 119.831 120.300 -0.044 0.000 2.457 135 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 135 Y C 1.360 177.491 175.900 0.384 0.000 1.119 135 Y CA -0.761 57.445 58.100 0.177 0.000 1.143 135 Y CB 0.938 39.492 38.460 0.156 0.000 1.230 135 Y HN 0.455 nan 8.280 nan 0.000 0.469 136 G N 0.144 109.276 108.800 0.553 0.000 2.690 136 G HA2 -0.121 3.839 3.960 0.000 0.000 0.239 136 G HA3 -0.121 3.839 3.960 0.000 0.000 0.239 136 G C 0.259 175.425 174.900 0.444 0.000 1.233 136 G CA -0.036 45.328 45.100 0.439 0.000 0.847 136 G HN 0.810 nan 8.290 nan 0.000 0.588 137 Y N 0.216 120.667 120.300 0.251 0.000 2.114 137 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 137 Y C 2.743 178.827 175.900 0.307 0.000 1.143 137 Y CA 1.863 60.120 58.100 0.263 0.000 1.135 137 Y CB -0.645 37.923 38.460 0.180 0.000 0.980 137 Y HN 0.440 nan 8.280 nan 0.000 0.499 138 C N -0.598 118.803 119.300 0.169 0.000 2.457 138 C HA -0.062 4.398 4.460 0.000 0.000 0.278 138 C C 2.930 178.021 174.990 0.169 0.000 1.309 138 C CA 1.452 60.528 59.018 0.097 0.000 1.735 138 C CB -1.460 26.411 27.740 0.218 0.000 1.992 138 C HN 0.699 nan 8.230 nan 0.000 0.493 139 S N 0.642 116.490 115.700 0.248 0.000 2.368 139 S HA -0.153 4.317 4.470 0.000 0.000 0.226 139 S C 1.974 176.654 174.600 0.133 0.000 1.044 139 S CA 1.857 60.210 58.200 0.255 0.000 1.062 139 S CB -0.961 62.488 63.200 0.415 0.000 0.931 139 S HN 0.829 nan 8.310 nan 0.000 0.440 140 G N 0.421 109.324 108.800 0.173 0.000 2.422 140 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 140 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 140 G C 1.229 176.104 174.900 -0.042 0.000 1.146 140 G CA 0.747 45.843 45.100 -0.006 0.000 0.769 140 G HN 0.495 nan 8.290 nan 0.000 0.547 141 F N 1.447 121.274 119.950 -0.204 0.000 2.113 141 F HA 0.001 4.529 4.527 0.000 0.000 0.297 141 F C 2.344 177.925 175.800 -0.365 0.000 1.103 141 F CA 0.797 58.498 58.000 -0.498 0.000 1.248 141 F CB -0.049 38.432 39.000 -0.864 0.000 0.999 141 F HN 0.010 nan 8.300 nan 0.000 0.475 142 I N 0.429 120.756 120.570 -0.405 0.000 2.315 142 I HA -0.213 3.957 4.170 0.000 0.000 0.248 142 I C 2.420 178.274 176.117 -0.438 0.000 1.117 142 I CA 1.049 62.065 61.300 -0.474 0.000 1.404 142 I CB -1.323 36.531 38.000 -0.244 0.000 1.071 142 I HN 0.143 nan 8.210 nan 0.000 0.419 143 K N 1.489 121.704 120.400 -0.308 0.000 2.020 143 K HA -0.182 4.138 4.320 0.000 0.000 0.212 143 K C 1.462 177.838 176.600 -0.373 0.000 1.050 143 K CA 1.497 57.598 56.287 -0.309 0.000 0.929 143 K CB -0.258 32.011 32.500 -0.386 0.000 0.714 143 K HN 0.369 nan 8.250 nan 0.000 0.443 144 N N 0.498 118.980 118.700 -0.364 0.000 2.398 144 N HA -0.004 4.737 4.740 0.000 0.000 0.188 144 N C 0.516 175.812 175.510 -0.357 0.000 1.122 144 N CA 0.042 52.913 53.050 -0.299 0.000 0.866 144 N CB 0.312 38.686 38.487 -0.188 0.000 0.970 144 N HN 0.156 nan 8.380 nan 0.000 0.462 145 L N 1.397 122.309 121.223 -0.519 0.000 2.456 145 L HA 0.065 4.405 4.340 0.000 0.000 0.272 145 L C 0.510 177.152 176.870 -0.381 0.000 1.189 145 L CA 0.572 55.091 54.840 -0.535 0.000 0.846 145 L CB 0.561 42.201 42.059 -0.699 0.000 1.111 145 L HN -0.110 nan 8.230 nan 0.000 0.475 146 K N 3.156 123.384 120.400 -0.287 0.000 2.340 146 K HA 0.467 4.787 4.320 0.000 0.000 0.244 146 K C -0.810 175.678 176.600 -0.186 0.000 0.973 146 K CA -1.125 55.033 56.287 -0.215 0.000 0.828 146 K CB 2.175 34.583 32.500 -0.154 0.000 1.226 146 K HN 0.268 nan 8.250 nan 0.000 0.437 147 I N 2.800 123.278 120.570 -0.153 0.000 2.815 147 I HA -0.190 3.980 4.170 0.000 0.000 0.291 147 I C 0.815 176.872 176.117 -0.100 0.000 1.209 147 I CA 0.905 62.132 61.300 -0.120 0.000 1.431 147 I CB -0.138 37.807 38.000 -0.093 0.000 1.351 147 I HN 0.688 nan 8.210 nan 0.000 0.585 148 N N 1.440 120.085 118.700 -0.091 0.000 2.984 148 N HA -0.173 4.567 4.740 0.000 0.000 0.227 148 N C -0.265 175.201 175.510 -0.074 0.000 0.903 148 N CA 0.776 53.782 53.050 -0.074 0.000 0.995 148 N CB -1.312 37.140 38.487 -0.058 0.000 1.065 148 N HN 0.618 nan 8.380 nan 0.000 0.585 149 D N 1.918 122.262 120.400 -0.093 0.000 2.362 149 D HA 0.147 4.788 4.640 0.000 0.000 0.242 149 D C 0.271 176.528 176.300 -0.071 0.000 1.132 149 D CA 0.309 54.262 54.000 -0.079 0.000 0.907 149 D CB 0.473 41.201 40.800 -0.119 0.000 1.195 149 D HN 0.006 nan 8.370 nan 0.000 0.429 150 D N 0.752 121.138 120.400 -0.023 0.000 2.341 150 D HA 0.347 4.987 4.640 0.000 0.000 0.245 150 D C -0.021 176.285 176.300 0.010 0.000 1.106 150 D CA 0.090 54.063 54.000 -0.044 0.000 0.905 150 D CB 1.183 42.001 40.800 0.029 0.000 1.202 150 D HN 0.240 nan 8.370 nan 0.000 0.426 151 I N 1.424 121.927 120.570 -0.113 0.000 2.722 151 I HA 0.262 4.432 4.170 0.000 0.000 0.295 151 I C -1.637 174.371 176.117 -0.182 0.000 1.161 151 I CA -0.816 60.491 61.300 0.011 0.000 1.032 151 I CB 1.543 39.524 38.000 -0.031 0.000 1.244 151 I HN 0.165 nan 8.210 nan 0.000 0.421 152 Y N 6.618 126.891 120.300 -0.044 0.000 2.335 152 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 152 Y C -0.543 175.259 175.900 -0.163 0.000 0.977 152 Y CA -0.540 57.471 58.100 -0.149 0.000 1.114 152 Y CB 1.595 39.881 38.460 -0.291 0.000 1.182 152 Y HN 0.226 nan 8.280 nan 0.000 0.463 153 L N 3.203 124.386 121.223 -0.065 0.000 2.342 153 L HA 0.741 5.081 4.340 0.000 0.000 0.271 153 L C -0.005 176.923 176.870 0.095 0.000 1.008 153 L CA -0.894 53.913 54.840 -0.056 0.000 0.818 153 L CB 2.375 44.275 42.059 -0.264 0.000 1.296 153 L HN 0.670 nan 8.230 nan 0.000 0.427 154 T N -1.489 113.196 114.554 0.218 0.000 2.930 154 T HA 0.935 5.285 4.350 0.000 0.000 0.290 154 T C -0.095 174.821 174.700 0.361 0.000 1.052 154 T CA -0.204 62.094 62.100 0.330 0.000 1.017 154 T CB 2.372 71.435 68.868 0.325 0.000 1.137 154 T HN 1.130 nan 8.240 nan 0.000 0.511 155 G N -0.180 108.591 108.800 -0.048 0.000 2.343 155 G HA2 0.504 4.464 3.960 0.000 0.000 0.465 155 G HA3 0.504 4.464 3.960 0.000 0.000 0.465 155 G C -0.358 174.210 174.900 -0.554 0.000 1.282 155 G CA -0.276 44.474 45.100 -0.585 0.000 0.996 155 G HN 1.432 nan 8.290 nan 0.000 0.521 156 A N -0.060 122.387 122.820 -0.622 0.000 2.313 156 A HA 0.748 5.069 4.320 0.000 0.000 0.261 156 A C 0.112 177.288 177.584 -0.679 0.000 1.090 156 A CA 0.009 51.717 52.037 -0.548 0.000 0.807 156 A CB 0.295 18.903 19.000 -0.654 0.000 1.055 156 A HN 0.997 nan 8.150 nan 0.000 0.492 157 H N -0.630 118.321 119.070 -0.197 0.000 2.747 157 H HA 0.617 5.173 4.556 0.000 0.000 0.371 157 H C 0.470 175.708 175.328 -0.150 0.000 1.161 157 H CA 0.386 56.330 56.048 -0.173 0.000 1.167 157 H CB 1.607 31.328 29.762 -0.070 0.000 1.732 157 H HN 1.587 nan 8.280 nan 0.000 0.544 158 G N 0.360 109.070 108.800 -0.150 0.000 2.707 158 G HA2 -0.213 3.748 3.960 0.000 0.000 0.686 158 G HA3 -0.213 3.748 3.960 0.000 0.000 0.686 158 G C -1.221 173.504 174.900 -0.292 0.000 1.315 158 G CA -0.494 44.534 45.100 -0.120 0.000 0.832 158 G HN 0.618 nan 8.290 nan 0.000 0.573 159 Y N -1.135 119.380 120.300 0.357 0.000 2.738 159 Y HA 0.396 4.947 4.550 0.000 0.000 0.249 159 Y C 0.967 177.080 175.900 0.355 0.000 1.157 159 Y CA -0.628 57.662 58.100 0.316 0.000 1.189 159 Y CB 0.658 39.262 38.460 0.241 0.000 1.262 159 Y HN 0.478 nan 8.280 nan 0.000 0.554 160 F N 3.062 123.193 119.950 0.301 0.000 2.669 160 F HA 0.316 4.843 4.527 0.000 0.000 0.353 160 F C -0.054 175.978 175.800 0.387 0.000 1.192 160 F CA -0.589 57.619 58.000 0.348 0.000 1.317 160 F CB -0.595 38.571 39.000 0.277 0.000 1.652 160 F HN 0.043 nan 8.300 nan 0.000 0.608 161 N N 2.121 120.944 118.700 0.205 0.000 2.471 161 N HA 0.403 5.143 4.740 0.000 0.000 0.288 161 N C -0.524 174.858 175.510 -0.213 0.000 1.220 161 N CA -0.687 52.377 53.050 0.023 0.000 0.893 161 N CB 1.728 40.189 38.487 -0.043 0.000 1.256 161 N HN 0.187 nan 8.380 nan 0.000 0.534 162 L N 1.538 122.446 121.223 -0.525 0.000 2.452 162 L HA 0.228 4.568 4.340 0.000 0.000 0.267 162 L C -1.688 175.070 176.870 -0.187 0.000 1.188 162 L CA -1.330 53.177 54.840 -0.554 0.000 0.821 162 L CB -0.069 41.564 42.059 -0.711 0.000 1.102 162 L HN 0.293 nan 8.230 nan 0.000 0.470 163 P HA 0.060 nan 4.420 nan 0.000 0.268 163 P C -0.523 176.762 177.300 -0.026 0.000 1.205 163 P CA -0.320 62.779 63.100 -0.001 0.000 0.771 163 P CB 0.360 32.097 31.700 0.062 0.000 0.858 164 N N 1.007 119.694 118.700 -0.022 0.000 2.364 164 N HA -0.163 4.577 4.740 0.000 0.000 0.183 164 N C 0.662 176.164 175.510 -0.014 0.000 1.022 164 N CA 1.136 54.170 53.050 -0.027 0.000 0.883 164 N CB -0.745 37.729 38.487 -0.021 0.000 0.965 164 N HN 0.418 nan 8.380 nan 0.000 0.438 165 D N 0.654 121.054 120.400 0.000 0.000 2.312 165 D HA -0.035 4.605 4.640 0.000 0.000 0.211 165 D C 1.786 178.099 176.300 0.022 0.000 0.964 165 D CA 0.827 54.831 54.000 0.007 0.000 0.877 165 D CB -0.125 40.678 40.800 0.005 0.000 0.924 165 D HN 0.427 nan 8.370 nan 0.000 0.515 166 A N 1.856 124.698 122.820 0.036 0.000 1.869 166 A HA -0.223 4.097 4.320 0.000 0.000 0.218 166 A C 2.305 179.971 177.584 0.137 0.000 1.203 166 A CA 1.272 53.369 52.037 0.101 0.000 0.638 166 A CB -0.850 18.217 19.000 0.111 0.000 0.831 166 A HN 0.189 nan 8.150 nan 0.000 0.450 167 I N -1.136 119.477 120.570 0.071 0.000 2.439 167 I HA -0.253 3.918 4.170 0.000 0.000 0.251 167 I C 2.715 178.889 176.117 0.094 0.000 1.139 167 I CA 1.440 62.812 61.300 0.120 0.000 1.438 167 I CB -0.370 37.642 38.000 0.019 0.000 1.085 167 I HN 0.367 nan 8.210 nan 0.000 0.427 168 Q N 0.728 120.556 119.800 0.047 0.000 2.096 168 Q HA -0.065 4.275 4.340 0.000 0.000 0.197 168 Q C 1.999 178.006 176.000 0.012 0.000 0.964 168 Q CA 1.050 56.867 55.803 0.023 0.000 0.838 168 Q CB -0.026 28.718 28.738 0.011 0.000 0.906 168 Q HN 0.234 nan 8.270 nan 0.000 0.444 169 K N 0.635 121.043 120.400 0.015 0.000 2.486 169 K HA 0.042 4.362 4.320 0.000 0.000 0.194 169 K C -0.214 176.371 176.600 -0.025 0.000 1.033 169 K CA 0.163 56.446 56.287 -0.008 0.000 1.004 169 K CB 0.055 32.547 32.500 -0.014 0.000 0.798 169 K HN 0.247 nan 8.250 nan 0.000 0.495 170 N N 2.035 120.735 118.700 0.000 0.000 2.705 170 N HA -0.125 4.615 4.740 0.000 0.000 0.255 170 N C -0.837 174.625 175.510 -0.080 0.000 1.008 170 N CA 0.950 53.948 53.050 -0.085 0.000 0.742 170 N CB -1.608 36.763 38.487 -0.193 0.000 0.906 170 N HN 0.133 nan 8.380 nan 0.000 0.541 171 T N 1.141 115.700 114.554 0.007 0.000 2.916 171 T HA 0.088 4.438 4.350 0.000 0.000 0.303 171 T C 0.902 175.335 174.700 -0.445 0.000 1.025 171 T CA -0.092 61.845 62.100 -0.271 0.000 1.142 171 T CB 0.662 69.277 68.868 -0.422 0.000 0.947 171 T HN 0.233 nan 8.240 nan 0.000 0.544 172 N N 1.395 119.839 118.700 -0.427 0.000 2.530 172 N HA 0.506 5.246 4.740 0.000 0.000 0.277 172 N C -1.034 174.134 175.510 -0.570 0.000 1.168 172 N CA -0.372 52.493 53.050 -0.309 0.000 0.979 172 N CB 0.709 39.133 38.487 -0.106 0.000 1.141 172 N HN 0.446 nan 8.380 nan 0.000 0.459 173 F N 0.966 120.868 119.950 -0.080 0.000 2.556 173 F HA 0.502 5.029 4.527 0.000 0.000 0.314 173 F C -0.241 175.391 175.800 -0.279 0.000 1.106 173 F CA -0.894 56.981 58.000 -0.208 0.000 0.911 173 F CB 1.402 40.024 39.000 -0.630 0.000 1.190 173 F HN 0.130 nan 8.300 nan 0.000 0.448 174 I N 3.424 124.077 120.570 0.138 0.000 2.354 174 I HA 0.335 4.505 4.170 0.000 0.000 0.292 174 I C -1.041 175.239 176.117 0.272 0.000 0.989 174 I CA -0.396 60.993 61.300 0.147 0.000 1.188 174 I CB 1.111 39.280 38.000 0.281 0.000 1.342 174 I HN 0.458 nan 8.210 nan 0.000 0.457 175 F N 6.765 126.755 119.950 0.065 0.000 2.402 175 F HA 0.537 5.064 4.527 0.000 0.000 0.355 175 F C 0.088 175.853 175.800 -0.059 0.000 1.123 175 F CA -0.878 56.940 58.000 -0.302 0.000 1.021 175 F CB 1.335 39.699 39.000 -1.061 0.000 1.160 175 F HN 0.205 nan 8.300 nan 0.000 0.451 176 I N 3.572 124.370 120.570 0.380 0.000 2.354 176 I HA 0.676 4.846 4.170 0.000 0.000 0.292 176 I C -0.270 176.148 176.117 0.503 0.000 0.989 176 I CA -0.465 61.079 61.300 0.407 0.000 1.188 176 I CB 1.660 39.844 38.000 0.307 0.000 1.342 176 I HN 0.627 nan 8.210 nan 0.000 0.457 177 A N 3.884 126.985 122.820 0.468 0.000 2.539 177 A HA 0.901 5.221 4.320 0.000 0.000 0.296 177 A C -0.522 177.345 177.584 0.471 0.000 1.073 177 A CA -0.560 51.765 52.037 0.480 0.000 0.700 177 A CB 1.939 21.215 19.000 0.460 0.000 1.296 177 A HN 0.659 nan 8.150 nan 0.000 0.405 178 T N -1.064 113.709 114.554 0.366 0.000 2.893 178 T HA 0.705 5.055 4.350 0.000 0.000 0.293 178 T C 0.817 175.723 174.700 0.344 0.000 1.027 178 T CA 0.502 62.794 62.100 0.320 0.000 0.988 178 T CB 1.110 70.078 68.868 0.166 0.000 1.043 178 T HN 2.647 nan 8.240 nan 0.000 0.461 179 G N 2.961 111.965 108.800 0.339 0.000 2.660 179 G HA2 -0.400 3.560 3.960 0.000 0.000 0.321 179 G HA3 -0.400 3.560 3.960 0.000 0.000 0.321 179 G C 1.174 176.305 174.900 0.385 0.000 1.246 179 G CA 1.676 46.951 45.100 0.292 0.000 1.000 179 G HN 2.021 nan 8.290 nan 0.000 0.550 180 T N -0.541 114.194 114.554 0.302 0.000 3.160 180 T HA 0.327 4.678 4.350 0.000 0.000 0.257 180 T C 2.280 177.130 174.700 0.250 0.000 1.147 180 T CA 1.336 63.609 62.100 0.287 0.000 1.064 180 T CB -0.153 68.892 68.868 0.295 0.000 0.949 180 T HN 1.658 nan 8.240 nan 0.000 0.526 181 G N 1.263 110.205 108.800 0.237 0.000 2.586 181 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 181 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 181 G C 1.190 176.045 174.900 -0.075 0.000 1.128 181 G CA 0.277 45.434 45.100 0.095 0.000 0.774 181 G HN 0.542 nan 8.290 nan 0.000 0.543 182 I N 0.615 121.155 120.570 -0.050 0.000 2.676 182 I HA -0.027 4.143 4.170 0.000 0.000 0.259 182 I C 2.675 178.660 176.117 -0.221 0.000 1.194 182 I CA 0.812 61.991 61.300 -0.202 0.000 1.473 182 I CB -0.032 37.675 38.000 -0.489 0.000 1.096 182 I HN 0.068 nan 8.210 nan 0.000 0.443 183 S N 1.951 117.568 115.700 -0.138 0.000 2.359 183 S HA -0.111 4.359 4.470 0.000 0.000 0.223 183 S C -0.460 173.898 174.600 -0.403 0.000 1.039 183 S CA 1.965 60.055 58.200 -0.184 0.000 1.042 183 S CB -1.592 61.590 63.200 -0.030 0.000 0.915 183 S HN 0.436 nan 8.310 nan 0.000 0.439 184 P HA -0.110 nan 4.420 nan 0.000 0.219 184 P C 0.662 177.237 177.300 -1.207 0.000 1.146 184 P CA 1.261 63.872 63.100 -0.815 0.000 0.808 184 P CB -0.201 31.055 31.700 -0.740 0.000 0.779 185 Y N -0.455 119.341 120.300 -0.840 0.000 2.395 185 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 185 Y C 2.540 178.118 175.900 -0.537 0.000 1.123 185 Y CA -0.182 57.379 58.100 -0.899 0.000 1.227 185 Y CB -1.280 36.777 38.460 -0.671 0.000 1.012 185 Y HN -0.143 nan 8.280 nan 0.000 0.552 186 I N -0.111 120.269 120.570 -0.316 0.000 2.179 186 I HA -0.280 3.890 4.170 0.000 0.000 0.242 186 I C 2.519 178.467 176.117 -0.281 0.000 1.088 186 I CA 1.941 63.060 61.300 -0.301 0.000 1.357 186 I CB -1.667 36.034 38.000 -0.498 0.000 1.051 186 I HN 0.274 nan 8.210 nan 0.000 0.409 187 S N 0.557 116.079 115.700 -0.297 0.000 2.387 187 S HA -0.091 4.379 4.470 0.000 0.000 0.226 187 S C 2.237 176.813 174.600 -0.040 0.000 1.026 187 S CA 0.694 58.804 58.200 -0.150 0.000 0.972 187 S CB -1.075 62.064 63.200 -0.102 0.000 0.814 187 S HN 0.415 nan 8.310 nan 0.000 0.477 188 F N 1.605 121.358 119.950 -0.327 0.000 2.095 188 F HA -0.068 4.459 4.527 0.000 0.000 0.298 188 F C 2.426 177.989 175.800 -0.395 0.000 1.104 188 F CA 0.942 58.688 58.000 -0.423 0.000 1.232 188 F CB -0.318 38.295 39.000 -0.644 0.000 0.987 188 F HN 0.211 nan 8.300 nan 0.000 0.475 189 L N 0.149 121.259 121.223 -0.187 0.000 2.027 189 L HA -0.231 4.109 4.340 0.000 0.000 0.206 189 L C 2.322 178.975 176.870 -0.363 0.000 1.074 189 L CA 1.471 56.067 54.840 -0.406 0.000 0.745 189 L CB -0.682 40.871 42.059 -0.843 0.000 0.898 189 L HN 0.059 nan 8.230 nan 0.000 0.433 190 K N -0.011 120.268 120.400 -0.202 0.000 2.113 190 K HA -0.241 4.079 4.320 0.000 0.000 0.208 190 K C 2.192 178.868 176.600 0.127 0.000 1.047 190 K CA 1.407 57.773 56.287 0.132 0.000 0.928 190 K CB -0.114 32.431 32.500 0.074 0.000 0.716 190 K HN 0.196 nan 8.250 nan 0.000 0.446 191 K N 1.253 121.648 120.400 -0.008 0.000 1.980 191 K HA -0.095 4.225 4.320 0.000 0.000 0.208 191 K C 2.130 178.642 176.600 -0.146 0.000 1.043 191 K CA 1.080 57.337 56.287 -0.050 0.000 0.938 191 K CB -0.148 32.299 32.500 -0.089 0.000 0.724 191 K HN 0.034 nan 8.250 nan 0.000 0.438 192 L N 0.034 121.046 121.223 -0.350 0.000 2.081 192 L HA -0.180 4.160 4.340 0.000 0.000 0.212 192 L C 1.610 178.100 176.870 -0.633 0.000 1.080 192 L CA 1.358 55.788 54.840 -0.683 0.000 0.754 192 L CB -0.258 41.056 42.059 -1.241 0.000 0.893 192 L HN 0.143 nan 8.230 nan 0.000 0.433 193 F N -0.444 119.416 119.950 -0.149 0.000 2.684 193 F HA 0.441 4.968 4.527 0.000 0.000 0.298 193 F C 1.214 177.131 175.800 0.195 0.000 1.120 193 F CA -0.278 57.692 58.000 -0.051 0.000 1.332 193 F CB -0.471 38.402 39.000 -0.211 0.000 0.986 193 F HN -0.023 nan 8.300 nan 0.000 0.524 194 A N 0.424 123.403 122.820 0.265 0.000 2.046 194 A HA -0.326 3.994 4.320 0.000 0.000 0.265 194 A C 0.108 177.914 177.584 0.371 0.000 1.343 194 A CA 0.243 52.437 52.037 0.261 0.000 0.749 194 A CB -2.578 16.532 19.000 0.183 0.000 1.171 194 A HN 0.497 nan 8.150 nan 0.000 0.316 195 Y N 0.878 121.363 120.300 0.307 0.000 2.457 195 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 195 Y C 0.704 176.704 175.900 0.167 0.000 1.240 195 Y CA 1.097 59.385 58.100 0.312 0.000 1.437 195 Y CB 0.565 39.244 38.460 0.365 0.000 1.328 195 Y HN 0.746 nan 8.280 nan 0.000 0.588 204 N N -0.166 118.703 118.700 0.281 0.000 2.521 204 N HA -0.069 4.671 4.740 0.000 0.000 0.188 204 N C 0.423 176.066 175.510 0.222 0.000 1.146 204 N CA 0.023 53.199 53.050 0.210 0.000 0.893 204 N CB 0.515 39.105 38.487 0.171 0.000 0.975 204 N HN 0.176 nan 8.380 nan 0.000 0.451 205 S N 1.099 116.986 115.700 0.312 0.000 2.516 205 S HA 0.083 4.553 4.470 0.000 0.000 0.282 205 S C 0.952 175.666 174.600 0.191 0.000 1.286 205 S CA -0.652 57.708 58.200 0.265 0.000 1.066 205 S CB 0.301 63.733 63.200 0.386 0.000 0.884 205 S HN 0.234 nan 8.310 nan 0.000 0.491 206 N N 3.463 122.238 118.700 0.126 0.000 2.373 206 N HA -0.032 4.708 4.740 0.000 0.000 0.181 206 N C -0.154 175.406 175.510 0.082 0.000 1.082 206 N CA 0.172 53.278 53.050 0.093 0.000 0.885 206 N CB -0.116 38.411 38.487 0.066 0.000 0.977 206 N HN 0.760 nan 8.380 nan 0.000 0.462 207 Y N 2.824 123.075 120.300 -0.083 0.000 2.402 207 Y HA 0.131 4.682 4.550 0.000 0.000 0.333 207 Y C 0.980 176.837 175.900 -0.072 0.000 1.076 207 Y CA 0.025 58.029 58.100 -0.160 0.000 1.299 207 Y CB 0.720 38.932 38.460 -0.414 0.000 1.197 207 Y HN -0.034 nan 8.280 nan 0.000 0.517 208 T N 1.956 116.154 114.554 -0.593 0.000 3.288 208 T HA 0.403 4.753 4.350 0.000 0.000 0.293 208 T C 0.622 174.981 174.700 -0.569 0.000 1.008 208 T CA -0.034 61.818 62.100 -0.414 0.000 0.929 208 T CB -0.468 68.309 68.868 -0.152 0.000 1.152 208 T HN 0.785 nan 8.240 nan 0.000 0.517 209 G N 0.542 108.585 108.800 -1.262 0.000 2.621 209 G HA2 0.466 4.426 3.960 0.000 0.000 0.271 209 G HA3 0.466 4.426 3.960 0.000 0.000 0.271 209 G C -1.443 173.338 174.900 -0.198 0.000 1.236 209 G CA -0.694 44.003 45.100 -0.672 0.000 0.958 209 G HN 0.395 nan 8.290 nan 0.000 0.512 210 Y N -0.533 119.700 120.300 -0.111 0.000 2.364 210 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 210 Y C -0.227 175.695 175.900 0.037 0.000 0.975 210 Y CA -1.050 57.037 58.100 -0.022 0.000 1.089 210 Y CB 1.427 39.818 38.460 -0.115 0.000 1.192 210 Y HN 0.293 nan 8.280 nan 0.000 0.454 211 I N 5.340 125.645 120.570 -0.442 0.000 2.406 211 I HA 0.350 4.520 4.170 0.000 0.000 0.290 211 I C -0.659 175.100 176.117 -0.597 0.000 0.999 211 I CA -0.495 60.558 61.300 -0.412 0.000 1.124 211 I CB 1.981 39.824 38.000 -0.263 0.000 1.289 211 I HN 0.541 nan 8.210 nan 0.000 0.441 212 T N 7.045 121.354 114.554 -0.408 0.000 2.792 212 T HA 0.605 4.955 4.350 0.000 0.000 0.280 212 T C -0.197 174.338 174.700 -0.275 0.000 0.990 212 T CA -0.332 61.579 62.100 -0.314 0.000 0.960 212 T CB 1.034 69.860 68.868 -0.071 0.000 0.939 212 T HN 0.263 nan 8.240 nan 0.000 0.439 213 I N 3.488 123.855 120.570 -0.337 0.000 2.362 213 I HA 0.370 4.540 4.170 0.000 0.000 0.289 213 I C -1.063 174.889 176.117 -0.276 0.000 0.994 213 I CA -1.011 60.176 61.300 -0.189 0.000 1.158 213 I CB 1.309 39.238 38.000 -0.119 0.000 1.315 213 I HN 0.604 nan 8.210 nan 0.000 0.451 214 Y N 6.043 126.417 120.300 0.124 0.000 2.369 214 Y HA 0.355 4.905 4.550 0.000 0.000 0.337 214 Y C -0.566 175.470 175.900 0.226 0.000 0.961 214 Y CA -0.583 57.604 58.100 0.144 0.000 1.186 214 Y CB 0.866 39.385 38.460 0.098 0.000 1.139 214 Y HN 0.382 nan 8.280 nan 0.000 0.494 215 Y N 2.792 123.182 120.300 0.149 0.000 2.338 215 Y HA 0.664 5.214 4.550 0.000 0.000 0.328 215 Y C -0.136 175.869 175.900 0.176 0.000 0.965 215 Y CA -2.015 56.201 58.100 0.193 0.000 1.208 215 Y CB 1.423 40.024 38.460 0.235 0.000 1.132 215 Y HN 0.670 nan 8.280 nan 0.000 0.469 216 G N 5.304 114.199 108.800 0.158 0.000 2.335 216 G HA2 0.570 4.530 3.960 0.000 0.000 0.314 216 G HA3 0.570 4.530 3.960 0.000 0.000 0.314 216 G C -1.137 173.676 174.900 -0.144 0.000 1.129 216 G CA -0.352 44.733 45.100 -0.025 0.000 0.912 216 G HN 0.783 nan 8.290 nan 0.000 0.443 217 V N 0.781 120.592 119.914 -0.171 0.000 3.167 217 V HA 0.521 4.641 4.120 0.000 0.000 0.310 217 V C 0.965 177.018 176.094 -0.069 0.000 1.207 217 V CA -1.111 61.116 62.300 -0.121 0.000 1.059 217 V CB 1.123 32.816 31.823 -0.217 0.000 1.079 217 V HN 0.639 nan 8.190 nan 0.000 0.446 218 Y N 2.158 122.347 120.300 -0.185 0.000 2.097 218 Y HA -0.018 4.532 4.550 0.000 0.000 0.282 218 Y C 1.063 176.667 175.900 -0.493 0.000 1.152 218 Y CA 2.614 60.555 58.100 -0.265 0.000 1.136 218 Y CB 0.175 38.528 38.460 -0.177 0.000 0.975 218 Y HN 1.077 nan 8.280 nan 0.000 0.498 219 N N -2.189 116.356 118.700 -0.259 0.000 3.277 219 N HA 0.043 4.783 4.740 0.000 0.000 0.278 219 N C 0.243 175.253 175.510 -0.835 0.000 1.544 219 N CA -0.132 52.499 53.050 -0.699 0.000 0.869 219 N CB 0.372 38.702 38.487 -0.263 0.000 1.584 219 N HN 0.146 nan 8.380 nan 0.000 0.564 220 E N -0.732 118.720 120.200 -1.246 0.000 2.118 220 E HA -0.201 4.149 4.350 0.000 0.000 0.195 220 E C -0.085 176.274 176.600 -0.401 0.000 0.992 220 E CA 1.573 57.419 56.400 -0.924 0.000 0.804 220 E CB -0.137 29.142 29.700 -0.701 0.000 0.741 220 E HN 0.540 nan 8.360 nan 0.000 0.458 221 D N -0.536 119.690 120.400 -0.290 0.000 2.348 221 D HA -0.022 4.618 4.640 0.000 0.000 0.216 221 D C 1.185 177.396 176.300 -0.150 0.000 0.970 221 D CA 0.499 54.394 54.000 -0.175 0.000 0.889 221 D CB 0.161 40.883 40.800 -0.130 0.000 0.912 221 D HN 0.006 nan 8.370 nan 0.000 0.524 222 S N -0.371 115.235 115.700 -0.157 0.000 2.556 222 S HA 0.194 4.664 4.470 0.000 0.000 0.216 222 S C 0.895 175.448 174.600 -0.079 0.000 0.970 222 S CA -0.334 57.800 58.200 -0.109 0.000 0.912 222 S CB 0.521 63.677 63.200 -0.074 0.000 0.790 222 S HN 0.208 nan 8.310 nan 0.000 0.504 223 I N 3.206 123.720 120.570 -0.092 0.000 2.581 223 I HA 0.025 4.195 4.170 0.000 0.000 0.285 223 I C -0.167 176.020 176.117 0.115 0.000 1.129 223 I CA 0.144 61.448 61.300 0.007 0.000 1.397 223 I CB 0.210 38.174 38.000 -0.061 0.000 1.399 223 I HN 0.067 nan 8.210 nan 0.000 0.537 224 L N 7.669 129.063 121.223 0.285 0.000 2.371 224 L HA 0.192 4.532 4.340 0.000 0.000 0.272 224 L C -0.042 176.963 176.870 0.225 0.000 1.124 224 L CA -0.652 54.269 54.840 0.135 0.000 0.816 224 L CB 0.048 42.191 42.059 0.140 0.000 1.129 224 L HN 0.542 nan 8.230 nan 0.000 0.448 225 Y N 0.544 120.912 120.300 0.113 0.000 3.491 225 Y HA -0.256 4.294 4.550 0.000 0.000 0.215 225 Y C 1.078 177.056 175.900 0.131 0.000 1.219 225 Y CA 0.468 58.620 58.100 0.086 0.000 1.485 225 Y CB -1.765 36.738 38.460 0.073 0.000 1.450 225 Y HN 0.498 nan 8.280 nan 0.000 0.603 226 L N 0.834 122.172 121.223 0.192 0.000 2.013 226 L HA -0.275 4.065 4.340 0.000 0.000 0.212 226 L C 1.884 178.859 176.870 0.174 0.000 1.073 226 L CA 2.567 57.509 54.840 0.170 0.000 0.753 226 L CB -0.459 41.634 42.059 0.056 0.000 0.890 226 L HN 0.390 nan 8.230 nan 0.000 0.432 227 N N -0.331 118.445 118.700 0.127 0.000 2.166 227 N HA -0.181 4.559 4.740 0.000 0.000 0.186 227 N C 1.781 177.380 175.510 0.148 0.000 1.019 227 N CA 1.510 54.628 53.050 0.112 0.000 0.856 227 N CB -0.197 38.326 38.487 0.060 0.000 0.993 227 N HN 0.466 nan 8.380 nan 0.000 0.426 228 E N 0.642 120.944 120.200 0.170 0.000 2.072 228 E HA 0.010 4.360 4.350 0.000 0.000 0.191 228 E C 2.136 178.938 176.600 0.337 0.000 0.985 228 E CA 0.458 56.956 56.400 0.164 0.000 0.801 228 E CB -0.277 29.518 29.700 0.159 0.000 0.750 228 E HN 0.270 nan 8.360 nan 0.000 0.452 229 L N 0.771 122.211 121.223 0.362 0.000 2.046 229 L HA -0.201 4.139 4.340 0.000 0.000 0.208 229 L C 2.300 179.361 176.870 0.318 0.000 1.077 229 L CA 1.335 56.407 54.840 0.388 0.000 0.747 229 L CB -0.371 41.932 42.059 0.407 0.000 0.896 229 L HN 0.170 nan 8.230 nan 0.000 0.432 230 E N -0.814 119.544 120.200 0.263 0.000 2.077 230 E HA -0.274 4.076 4.350 0.000 0.000 0.193 230 E C 2.031 178.713 176.600 0.138 0.000 0.989 230 E CA 1.537 58.050 56.400 0.189 0.000 0.800 230 E CB -0.206 29.585 29.700 0.153 0.000 0.746 230 E HN 0.447 nan 8.360 nan 0.000 0.452 231 Y N 0.545 120.845 120.300 0.001 0.000 2.114 231 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 231 Y C 1.904 177.728 175.900 -0.126 0.000 1.143 231 Y CA 1.749 59.779 58.100 -0.115 0.000 1.135 231 Y CB -0.497 37.829 38.460 -0.223 0.000 0.980 231 Y HN -0.052 nan 8.280 nan 0.000 0.499 232 F N 0.327 120.349 119.950 0.120 0.000 2.171 232 F HA -0.237 4.290 4.527 0.000 0.000 0.300 232 F C 2.760 178.506 175.800 -0.089 0.000 1.090 232 F CA 1.743 59.751 58.000 0.014 0.000 1.293 232 F CB -0.605 38.439 39.000 0.073 0.000 1.013 232 F HN 0.129 nan 8.300 nan 0.000 0.486 233 Q N 1.259 121.129 119.800 0.117 0.000 2.079 233 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 233 Q C 2.152 178.121 176.000 -0.051 0.000 0.974 233 Q CA 2.083 57.901 55.803 0.025 0.000 0.840 233 Q CB -0.054 28.708 28.738 0.040 0.000 0.898 233 Q HN 0.497 nan 8.270 nan 0.000 0.430 234 K N -0.767 119.574 120.400 -0.099 0.000 2.103 234 K HA -0.087 4.233 4.320 0.000 0.000 0.204 234 K C 1.885 178.321 176.600 -0.274 0.000 1.052 234 K CA 1.448 57.646 56.287 -0.149 0.000 0.945 234 K CB -0.134 32.294 32.500 -0.120 0.000 0.722 234 K HN 0.128 nan 8.250 nan 0.000 0.443 235 M N 0.126 119.441 119.600 -0.475 0.000 2.254 235 M HA -0.009 4.471 4.480 0.000 0.000 0.265 235 M C 0.273 176.058 176.300 -0.858 0.000 1.066 235 M CA 1.297 56.137 55.300 -0.768 0.000 1.123 235 M CB -0.189 31.700 32.600 -1.186 0.000 1.388 235 M HN 0.153 nan 8.290 nan 0.000 0.425 236 Y N -0.573 119.588 120.300 -0.231 0.000 2.517 236 Y HA 0.279 4.829 4.550 0.000 0.000 0.330 236 Y C -1.582 174.248 175.900 -0.116 0.000 0.917 236 Y CA -2.050 55.932 58.100 -0.197 0.000 1.131 236 Y CB -0.278 37.907 38.460 -0.459 0.000 1.175 236 Y HN 0.128 nan 8.280 nan 0.000 0.620 237 P HA -0.075 nan 4.420 nan 0.000 0.230 237 P C 0.315 177.663 177.300 0.080 0.000 1.158 237 P CA 1.265 64.376 63.100 0.018 0.000 0.769 237 P CB 0.540 32.233 31.700 -0.012 0.000 0.807 238 N N -0.232 118.540 118.700 0.119 0.000 2.299 238 N HA 0.032 4.772 4.740 0.000 0.000 0.187 238 N C 0.851 176.550 175.510 0.315 0.000 1.099 238 N CA 0.348 53.505 53.050 0.178 0.000 0.867 238 N CB -0.212 38.340 38.487 0.109 0.000 0.974 238 N HN 0.285 nan 8.380 nan 0.000 0.477 239 N N -0.219 118.633 118.700 0.253 0.000 2.273 239 N HA 0.294 5.034 4.740 0.000 0.000 0.192 239 N C -0.390 175.064 175.510 -0.094 0.000 1.132 239 N CA 0.209 53.410 53.050 0.251 0.000 0.887 239 N CB 1.319 40.043 38.487 0.396 0.000 1.048 239 N HN 0.053 nan 8.380 nan 0.000 0.490 240 I N 0.166 120.642 120.570 -0.157 0.000 2.499 240 I HA 0.237 4.407 4.170 0.000 0.000 0.288 240 I C -1.151 174.788 176.117 -0.297 0.000 1.048 240 I CA -0.681 60.451 61.300 -0.281 0.000 1.062 240 I CB 2.234 40.161 38.000 -0.121 0.000 1.238 240 I HN -0.001 nan 8.210 nan 0.000 0.426 241 N N 7.060 125.500 118.700 -0.433 0.000 2.448 241 N HA 0.604 5.344 4.740 0.000 0.000 0.279 241 N C -1.448 173.743 175.510 -0.532 0.000 1.025 241 N CA -0.499 52.322 53.050 -0.382 0.000 0.898 241 N CB 1.556 39.890 38.487 -0.255 0.000 1.303 241 N HN 0.475 nan 8.380 nan 0.000 0.495 242 I N 3.188 123.422 120.570 -0.559 0.000 2.378 242 I HA 0.269 4.439 4.170 0.000 0.000 0.291 242 I C -0.526 175.086 176.117 -0.841 0.000 0.992 242 I CA -0.761 60.163 61.300 -0.628 0.000 1.154 242 I CB 1.395 39.097 38.000 -0.497 0.000 1.315 242 I HN 0.408 nan 8.210 nan 0.000 0.448 243 H N 6.424 125.196 119.070 -0.497 0.000 2.638 243 H HA 0.323 4.880 4.556 0.000 0.000 0.317 243 H C -1.150 173.968 175.328 -0.350 0.000 1.006 243 H CA -0.510 55.309 56.048 -0.382 0.000 1.222 243 H CB 0.787 30.368 29.762 -0.302 0.000 1.419 243 H HN 0.434 nan 8.280 nan 0.000 0.489 244 Y N 1.490 121.760 120.300 -0.049 0.000 2.304 244 Y HA 0.288 4.838 4.550 0.000 0.000 0.328 244 Y C 0.596 176.172 175.900 -0.540 0.000 1.123 244 Y CA -0.671 57.261 58.100 -0.279 0.000 1.218 244 Y CB 1.203 39.443 38.460 -0.367 0.000 1.207 244 Y HN 0.225 nan 8.280 nan 0.000 0.495 245 V N 4.814 124.489 119.914 -0.398 0.000 2.483 245 V HA 0.362 4.483 4.120 0.000 0.000 0.297 245 V C -0.791 174.997 176.094 -0.510 0.000 1.027 245 V CA -1.248 60.814 62.300 -0.397 0.000 0.855 245 V CB 0.956 32.713 31.823 -0.110 0.000 0.995 245 V HN 0.540 nan 8.190 nan 0.000 0.424 246 F N 2.517 122.348 119.950 -0.199 0.000 2.427 246 F HA 0.390 4.917 4.527 0.000 0.000 0.346 246 F C 1.409 176.757 175.800 -0.753 0.000 1.120 246 F CA -0.511 57.168 58.000 -0.535 0.000 1.033 246 F CB 2.204 40.786 39.000 -0.696 0.000 1.126 246 F HN 0.581 nan 8.300 nan 0.000 0.462 247 S N 1.731 116.991 115.700 -0.734 0.000 2.470 247 S HA -0.028 4.442 4.470 0.000 0.000 0.222 247 S C 0.426 174.521 174.600 -0.841 0.000 1.024 247 S CA 0.060 57.579 58.200 -1.136 0.000 0.931 247 S CB -0.609 62.143 63.200 -0.747 0.000 0.791 247 S HN 0.701 nan 8.310 nan 0.000 0.513 248 Y N 1.602 121.414 120.300 -0.814 0.000 3.491 248 Y HA -0.202 4.349 4.550 0.000 0.000 0.215 248 Y C -0.033 175.383 175.900 -0.806 0.000 1.219 248 Y CA 0.723 58.103 58.100 -1.199 0.000 1.485 248 Y CB -2.231 35.866 38.460 -0.605 0.000 1.450 248 Y HN 0.357 nan 8.280 nan 0.000 0.603 249 K N -0.100 120.033 120.400 -0.445 0.000 2.535 249 K HA 0.271 4.591 4.320 0.000 0.000 0.250 249 K C 0.290 177.037 176.600 0.246 0.000 0.948 249 K CA -0.776 55.536 56.287 0.041 0.000 0.796 249 K CB 1.722 34.252 32.500 0.050 0.000 1.216 249 K HN 0.158 nan 8.250 nan 0.000 0.432 250 Q N 0.475 120.468 119.800 0.323 0.000 2.291 250 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 250 Q C 0.292 176.346 176.000 0.091 0.000 0.970 250 Q CA 0.788 56.701 55.803 0.183 0.000 0.876 250 Q CB -0.024 28.762 28.738 0.079 0.000 0.935 250 Q HN 0.358 nan 8.270 nan 0.000 0.455 251 N N 0.213 118.963 118.700 0.084 0.000 2.438 251 N HA -0.020 4.720 4.740 0.000 0.000 0.267 251 N C 0.297 175.806 175.510 -0.002 0.000 1.222 251 N CA 0.203 53.275 53.050 0.037 0.000 0.930 251 N CB 0.825 39.347 38.487 0.058 0.000 1.083 251 N HN -0.107 nan 8.380 nan 0.000 0.476 252 S N 2.433 118.061 115.700 -0.119 0.000 2.382 252 S HA -0.174 4.297 4.470 0.000 0.000 0.228 252 S C 1.154 175.672 174.600 -0.137 0.000 1.027 252 S CA 1.191 59.253 58.200 -0.230 0.000 0.991 252 S CB -0.266 62.530 63.200 -0.674 0.000 0.823 252 S HN 0.797 nan 8.310 nan 0.000 0.469 253 D N 0.970 121.315 120.400 -0.090 0.000 2.219 253 D HA 0.025 4.665 4.640 0.000 0.000 0.205 253 D C 1.821 178.213 176.300 0.153 0.000 0.970 253 D CA 1.038 55.092 54.000 0.089 0.000 0.851 253 D CB -0.143 40.729 40.800 0.120 0.000 0.943 253 D HN 0.349 nan 8.370 nan 0.000 0.488 254 A N -0.825 122.087 122.820 0.153 0.000 1.930 254 A HA -0.043 4.277 4.320 0.000 0.000 0.215 254 A C 2.301 180.132 177.584 0.411 0.000 1.176 254 A CA 1.601 53.805 52.037 0.278 0.000 0.632 254 A CB -0.796 18.351 19.000 0.244 0.000 0.819 254 A HN 0.246 nan 8.150 nan 0.000 0.445 255 T N 0.972 115.660 114.554 0.222 0.000 2.720 255 T HA -0.183 4.167 4.350 0.000 0.000 0.268 255 T C 2.340 177.146 174.700 0.178 0.000 1.037 255 T CA 2.153 64.347 62.100 0.156 0.000 1.144 255 T CB -0.470 68.427 68.868 0.049 0.000 0.864 255 T HN 0.778 nan 8.240 nan 0.000 0.444 256 S N 1.480 117.268 115.700 0.147 0.000 2.402 256 S HA -0.095 4.376 4.470 0.000 0.000 0.229 256 S C 1.854 176.490 174.600 0.060 0.000 1.021 256 S CA 0.792 59.044 58.200 0.086 0.000 0.974 256 S CB -0.899 62.349 63.200 0.079 0.000 0.800 256 S HN 0.523 nan 8.310 nan 0.000 0.484 257 F N 1.633 121.602 119.950 0.031 0.000 2.186 257 F HA 0.013 4.540 4.527 0.000 0.000 0.299 257 F C 1.945 177.723 175.800 -0.037 0.000 1.090 257 F CA 0.879 58.865 58.000 -0.022 0.000 1.307 257 F CB -0.595 38.389 39.000 -0.028 0.000 1.019 257 F HN 0.116 nan 8.300 nan 0.000 0.489 258 Y N 0.001 120.125 120.300 -0.294 0.000 2.224 258 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 258 Y C 2.485 178.189 175.900 -0.326 0.000 1.146 258 Y CA 1.746 59.631 58.100 -0.357 0.000 1.182 258 Y CB -0.779 37.620 38.460 -0.101 0.000 0.983 258 Y HN -0.048 nan 8.280 nan 0.000 0.524 259 V N -0.163 119.705 119.914 -0.076 0.000 2.307 259 V HA -0.325 3.796 4.120 0.000 0.000 0.245 259 V C 2.306 178.217 176.094 -0.304 0.000 1.045 259 V CA 2.120 64.343 62.300 -0.127 0.000 1.024 259 V CB -0.768 31.025 31.823 -0.050 0.000 0.651 259 V HN 0.391 nan 8.190 nan 0.000 0.449 260 Q N -0.080 119.503 119.800 -0.361 0.000 2.152 260 Q HA -0.332 4.008 4.340 0.000 0.000 0.206 260 Q C 1.987 177.686 176.000 -0.501 0.000 0.985 260 Q CA 2.478 57.986 55.803 -0.491 0.000 0.863 260 Q CB -0.195 28.322 28.738 -0.369 0.000 0.904 260 Q HN 0.733 nan 8.270 nan 0.000 0.422 261 D N -0.368 119.735 120.400 -0.495 0.000 2.149 261 D HA -0.153 4.488 4.640 0.000 0.000 0.201 261 D C 1.764 177.915 176.300 -0.248 0.000 0.972 261 D CA 0.896 54.660 54.000 -0.394 0.000 0.835 261 D CB 0.083 40.426 40.800 -0.761 0.000 0.966 261 D HN 0.183 nan 8.370 nan 0.000 0.476 262 E N 0.071 120.126 120.200 -0.243 0.000 2.077 262 E HA -0.129 4.221 4.350 0.000 0.000 0.193 262 E C 2.352 178.813 176.600 -0.232 0.000 0.989 262 E CA 0.570 56.872 56.400 -0.163 0.000 0.800 262 E CB -0.190 29.463 29.700 -0.078 0.000 0.746 262 E HN 0.481 nan 8.360 nan 0.000 0.452 263 I N -0.295 120.005 120.570 -0.451 0.000 2.252 263 I HA -0.281 3.889 4.170 0.000 0.000 0.245 263 I C 2.218 178.018 176.117 -0.528 0.000 1.102 263 I CA 0.964 61.827 61.300 -0.728 0.000 1.385 263 I CB -0.415 36.843 38.000 -1.237 0.000 1.064 263 I HN 0.117 nan 8.210 nan 0.000 0.414 264 Y N 1.291 121.345 120.300 -0.409 0.000 2.151 264 Y HA -0.311 4.240 4.550 0.000 0.000 0.284 264 Y C 2.593 178.374 175.900 -0.199 0.000 1.166 264 Y CA 1.300 59.218 58.100 -0.303 0.000 1.163 264 Y CB -0.202 38.110 38.460 -0.246 0.000 0.974 264 Y HN 0.067 nan 8.280 nan 0.000 0.511 265 K N -0.030 120.361 120.400 -0.014 0.000 2.211 265 K HA -0.111 4.209 4.320 0.000 0.000 0.203 265 K C 1.100 177.688 176.600 -0.020 0.000 1.050 265 K CA 1.083 57.359 56.287 -0.019 0.000 0.945 265 K CB -0.083 32.395 32.500 -0.037 0.000 0.732 265 K HN 0.282 nan 8.250 nan 0.000 0.451 266 R N 0.919 121.391 120.500 -0.047 0.000 2.696 266 R HA 0.068 4.408 4.340 0.000 0.000 0.355 266 R C 1.169 177.497 176.300 0.047 0.000 1.138 266 R CA -0.102 55.997 56.100 -0.003 0.000 1.059 266 R CB 0.379 30.674 30.300 -0.008 0.000 1.380 266 R HN 0.181 nan 8.270 nan 0.000 0.578 267 K N -0.344 120.066 120.400 0.016 0.000 2.209 267 K HA -0.060 4.260 4.320 0.000 0.000 0.204 267 K C 1.047 177.724 176.600 0.130 0.000 1.048 267 K CA 1.544 57.856 56.287 0.040 0.000 0.940 267 K CB -0.047 32.434 32.500 -0.031 0.000 0.729 267 K HN -0.150 nan 8.250 nan 0.000 0.451 268 T N 1.441 116.062 114.554 0.113 0.000 2.737 268 T HA -0.164 4.186 4.350 0.000 0.000 0.265 268 T C 1.693 176.482 174.700 0.149 0.000 1.038 268 T CA 1.480 63.653 62.100 0.121 0.000 1.144 268 T CB -0.142 68.782 68.868 0.094 0.000 0.866 268 T HN 0.461 nan 8.240 nan 0.000 0.434 269 E N 0.355 120.652 120.200 0.161 0.000 2.012 269 E HA -0.185 4.165 4.350 0.000 0.000 0.197 269 E C 2.028 178.783 176.600 0.259 0.000 1.007 269 E CA 1.321 57.841 56.400 0.200 0.000 0.816 269 E CB -0.313 29.514 29.700 0.212 0.000 0.762 269 E HN 0.481 nan 8.360 nan 0.000 0.451 270 F N 1.033 121.065 119.950 0.137 0.000 2.161 270 F HA -0.165 4.362 4.527 0.000 0.000 0.300 270 F C 1.992 177.866 175.800 0.124 0.000 1.089 270 F CA 1.391 59.464 58.000 0.123 0.000 1.282 270 F CB -0.007 38.953 39.000 -0.067 0.000 1.010 270 F HN 0.032 nan 8.300 nan 0.000 0.485 271 L N -0.330 121.000 121.223 0.179 0.000 2.249 271 L HA -0.094 4.246 4.340 0.000 0.000 0.207 271 L C 2.215 179.152 176.870 0.111 0.000 1.090 271 L CA 0.527 55.440 54.840 0.122 0.000 0.802 271 L CB -0.684 41.490 42.059 0.192 0.000 0.947 271 L HN 0.127 nan 8.230 nan 0.000 0.453 272 N N 0.334 119.116 118.700 0.136 0.000 2.188 272 N HA -0.124 4.617 4.740 0.000 0.000 0.184 272 N C 1.963 177.618 175.510 0.241 0.000 1.018 272 N CA 1.172 54.321 53.050 0.164 0.000 0.858 272 N CB -0.027 38.591 38.487 0.219 0.000 0.989 272 N HN 0.300 nan 8.380 nan 0.000 0.426 273 L N -0.258 121.080 121.223 0.192 0.000 2.012 273 L HA -0.187 4.153 4.340 0.000 0.000 0.210 273 L C 2.281 179.215 176.870 0.106 0.000 1.073 273 L CA 1.294 56.233 54.840 0.166 0.000 0.748 273 L CB -0.423 41.692 42.059 0.094 0.000 0.891 273 L HN 0.087 nan 8.230 nan 0.000 0.431 274 F N 0.504 120.358 119.950 -0.159 0.000 2.149 274 F HA -0.098 4.429 4.527 0.000 0.000 0.294 274 F C 2.350 178.121 175.800 -0.049 0.000 1.095 274 F CA 1.378 59.286 58.000 -0.155 0.000 1.276 274 F CB -0.073 38.738 39.000 -0.314 0.000 1.023 274 F HN 0.068 nan 8.300 nan 0.000 0.480 275 N N -0.304 118.405 118.700 0.014 0.000 2.405 275 N HA -0.062 4.678 4.740 0.000 0.000 0.175 275 N C 1.169 176.618 175.510 -0.101 0.000 1.051 275 N CA 0.655 53.684 53.050 -0.035 0.000 0.899 275 N CB -0.152 38.394 38.487 0.097 0.000 1.000 275 N HN 0.309 nan 8.380 nan 0.000 0.451 276 N N -0.303 118.334 118.700 -0.105 0.000 2.606 276 N HA 0.028 4.768 4.740 0.000 0.000 0.208 276 N C 0.803 176.094 175.510 -0.365 0.000 1.046 276 N CA 0.633 53.540 53.050 -0.238 0.000 0.891 276 N CB -0.111 38.221 38.487 -0.259 0.000 1.344 276 N HN 0.033 nan 8.380 nan 0.000 0.437 277 Y N 1.438 121.687 120.300 -0.086 0.000 2.466 277 Y HA 0.301 4.851 4.550 0.000 0.000 0.272 277 Y C 0.143 175.963 175.900 -0.133 0.000 1.169 277 Y CA -0.021 58.023 58.100 -0.093 0.000 1.285 277 Y CB 0.406 38.825 38.460 -0.069 0.000 1.078 277 Y HN -0.150 nan 8.280 nan 0.000 0.523 278 K N -1.066 119.278 120.400 -0.094 0.000 3.150 278 K HA -0.218 4.103 4.320 0.000 0.000 0.267 278 K C -0.279 176.218 176.600 -0.171 0.000 1.028 278 K CA 0.313 56.474 56.287 -0.210 0.000 0.753 278 K CB -2.733 29.663 32.500 -0.174 0.000 1.288 278 K HN 0.300 nan 8.250 nan 0.000 0.473 279 C N 1.689 120.921 119.300 -0.113 0.000 2.703 279 C HA 0.052 4.512 4.460 0.000 0.000 0.411 279 C C 1.291 176.295 174.990 0.022 0.000 1.290 279 C CA -0.375 58.616 59.018 -0.044 0.000 2.054 279 C CB 0.157 27.936 27.740 0.064 0.000 2.732 279 C HN 0.286 nan 8.230 nan 0.000 0.650 280 E N 1.748 121.991 120.200 0.072 0.000 2.259 280 E HA 0.288 4.638 4.350 0.000 0.000 0.281 280 E C -0.592 176.341 176.600 0.555 0.000 1.037 280 E CA -0.325 56.285 56.400 0.350 0.000 0.854 280 E CB 1.209 31.215 29.700 0.509 0.000 1.051 280 E HN 0.450 nan 8.360 nan 0.000 0.409 281 L N 4.759 126.280 121.223 0.496 0.000 2.265 281 L HA 0.302 4.642 4.340 0.000 0.000 0.289 281 L C -1.541 175.575 176.870 0.409 0.000 1.033 281 L CA -0.574 54.541 54.840 0.458 0.000 0.814 281 L CB 0.266 42.482 42.059 0.262 0.000 1.203 281 L HN 0.276 nan 8.230 nan 0.000 0.423 282 Y N 5.539 126.185 120.300 0.577 0.000 2.341 282 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 282 Y C -0.192 176.112 175.900 0.674 0.000 1.014 282 Y CA -0.472 58.029 58.100 0.668 0.000 1.111 282 Y CB 1.574 40.456 38.460 0.703 0.000 1.194 282 Y HN 0.441 nan 8.280 nan 0.000 0.462 283 I N 3.421 124.464 120.570 0.789 0.000 2.436 283 I HA 0.465 4.635 4.170 0.000 0.000 0.289 283 I C -1.045 175.343 176.117 0.453 0.000 1.010 283 I CA -0.516 61.108 61.300 0.540 0.000 1.098 283 I CB 1.581 39.756 38.000 0.292 0.000 1.266 283 I HN 0.566 nan 8.210 nan 0.000 0.434 284 C N 5.285 124.790 119.300 0.343 0.000 2.608 284 C HA 0.963 5.423 4.460 0.000 0.000 0.325 284 C C 0.220 175.195 174.990 -0.025 0.000 1.147 284 C CA 0.594 59.621 59.018 0.015 0.000 1.359 284 C CB 0.336 27.973 27.740 -0.172 0.000 1.912 284 C HN 1.127 nan 8.230 nan 0.000 0.466 285 G N 3.690 112.332 108.800 -0.263 0.000 2.260 285 G HA2 0.132 4.092 3.960 0.000 0.000 0.250 285 G HA3 0.132 4.092 3.960 0.000 0.000 0.250 285 G C -0.833 173.701 174.900 -0.610 0.000 1.340 285 G CA -0.386 44.447 45.100 -0.445 0.000 1.056 285 G HN 1.133 nan 8.290 nan 0.000 0.471 286 H N 1.525 120.360 119.070 -0.392 0.000 2.972 286 H HA 0.158 4.714 4.556 0.000 0.000 0.343 286 H C 1.614 176.862 175.328 -0.132 0.000 1.054 286 H CA 1.046 56.948 56.048 -0.243 0.000 1.412 286 H CB 0.816 30.535 29.762 -0.070 0.000 1.385 286 H HN 0.500 nan 8.280 nan 0.000 0.600 287 K N 1.850 121.892 120.400 -0.596 0.000 2.281 287 K HA -0.126 4.194 4.320 0.000 0.000 0.203 287 K C 2.101 178.672 176.600 -0.049 0.000 1.046 287 K CA 1.370 57.491 56.287 -0.277 0.000 0.938 287 K CB 0.171 32.508 32.500 -0.272 0.000 0.737 287 K HN 0.566 nan 8.250 nan 0.000 0.458 288 S N 1.123 116.856 115.700 0.055 0.000 2.428 288 S HA -0.099 4.371 4.470 0.000 0.000 0.230 288 S C 1.965 176.535 174.600 -0.050 0.000 1.014 288 S CA 0.821 59.149 58.200 0.212 0.000 0.957 288 S CB -0.686 62.726 63.200 0.354 0.000 0.784 288 S HN 0.383 nan 8.310 nan 0.000 0.499 289 I N 0.336 120.886 120.570 -0.033 0.000 2.493 289 I HA -0.074 4.096 4.170 0.000 0.000 0.254 289 I C 2.789 178.809 176.117 -0.162 0.000 1.160 289 I CA 1.106 62.333 61.300 -0.121 0.000 1.445 289 I CB -0.576 37.402 38.000 -0.037 0.000 1.086 289 I HN 0.175 nan 8.210 nan 0.000 0.433 290 R N 2.015 122.479 120.500 -0.059 0.000 2.070 290 R HA -0.227 4.113 4.340 0.000 0.000 0.233 290 R C 2.662 178.953 176.300 -0.016 0.000 1.137 290 R CA 2.585 58.687 56.100 0.003 0.000 0.945 290 R CB -0.642 29.702 30.300 0.074 0.000 0.845 290 R HN 0.642 nan 8.270 nan 0.000 0.430 291 Y N -0.196 120.104 120.300 -0.001 0.000 2.373 291 Y HA 0.084 4.635 4.550 0.000 0.000 0.293 291 Y C 1.709 177.595 175.900 -0.023 0.000 1.129 291 Y CA 0.713 58.811 58.100 -0.002 0.000 1.226 291 Y CB -0.240 38.230 38.460 0.016 0.000 1.000 291 Y HN -0.083 nan 8.280 nan 0.000 0.549 292 K N 0.518 120.471 120.400 -0.746 0.000 2.097 292 K HA -0.049 4.271 4.320 0.000 0.000 0.205 292 K C 1.933 178.312 176.600 -0.369 0.000 1.050 292 K CA 1.380 57.340 56.287 -0.545 0.000 0.938 292 K CB -0.141 32.022 32.500 -0.561 0.000 0.718 292 K HN 0.270 nan 8.250 nan 0.000 0.442 293 V N 1.155 120.875 119.914 -0.324 0.000 2.379 293 V HA -0.204 3.916 4.120 0.000 0.000 0.245 293 V C 2.184 178.110 176.094 -0.280 0.000 1.044 293 V CA 1.271 63.373 62.300 -0.329 0.000 1.036 293 V CB -0.305 31.387 31.823 -0.218 0.000 0.664 293 V HN 0.313 nan 8.190 nan 0.000 0.453 294 M N -0.200 119.284 119.600 -0.192 0.000 2.159 294 M HA -0.139 4.342 4.480 0.000 0.000 0.263 294 M C 1.915 178.102 176.300 -0.188 0.000 1.063 294 M CA 1.477 56.653 55.300 -0.205 0.000 1.110 294 M CB -1.389 31.186 32.600 -0.041 0.000 1.374 294 M HN 0.314 nan 8.290 nan 0.000 0.411 295 D N 0.694 121.044 120.400 -0.082 0.000 2.123 295 D HA -0.088 4.552 4.640 0.000 0.000 0.196 295 D C 2.139 178.446 176.300 0.012 0.000 0.992 295 D CA 1.110 55.115 54.000 0.009 0.000 0.833 295 D CB -0.253 40.600 40.800 0.089 0.000 0.954 295 D HN 0.362 nan 8.370 nan 0.000 0.455 296 I N 0.330 120.819 120.570 -0.135 0.000 2.208 296 I HA -0.253 3.917 4.170 0.000 0.000 0.245 296 I C 2.362 178.444 176.117 -0.058 0.000 1.097 296 I CA 0.772 61.966 61.300 -0.177 0.000 1.363 296 I CB -0.177 37.432 38.000 -0.652 0.000 1.051 296 I HN -0.001 nan 8.210 nan 0.000 0.413 297 L N 0.232 121.328 121.223 -0.212 0.000 2.056 297 L HA -0.186 4.154 4.340 0.000 0.000 0.207 297 L C 2.525 179.268 176.870 -0.212 0.000 1.078 297 L CA 1.470 56.123 54.840 -0.312 0.000 0.749 297 L CB -0.502 41.047 42.059 -0.851 0.000 0.901 297 L HN 0.135 nan 8.230 nan 0.000 0.433 298 K N -0.104 120.169 120.400 -0.212 0.000 2.097 298 K HA -0.106 4.214 4.320 0.000 0.000 0.205 298 K C 2.204 178.860 176.600 0.094 0.000 1.050 298 K CA 1.614 57.904 56.287 0.006 0.000 0.938 298 K CB -0.068 32.457 32.500 0.042 0.000 0.718 298 K HN 0.337 nan 8.250 nan 0.000 0.442 299 S N -0.470 115.309 115.700 0.133 0.000 2.528 299 S HA -0.002 4.468 4.470 0.000 0.000 0.219 299 S C 1.421 176.025 174.600 0.006 0.000 0.985 299 S CA 0.335 58.600 58.200 0.108 0.000 0.914 299 S CB -0.155 63.139 63.200 0.157 0.000 0.776 299 S HN 0.322 nan 8.310 nan 0.000 0.526 300 H N -0.524 118.594 119.070 0.080 0.000 2.855 300 H HA 0.387 4.943 4.556 0.000 0.000 0.259 300 H C -0.346 175.037 175.328 0.092 0.000 0.972 300 H CA 0.129 56.232 56.048 0.091 0.000 1.213 300 H CB 0.656 30.489 29.762 0.119 0.000 1.451 300 H HN 0.364 nan 8.280 nan 0.000 0.484 301 D N 0.269 120.788 120.400 0.199 0.000 2.677 301 D HA 0.050 4.690 4.640 0.000 0.000 0.298 301 D C -0.886 175.525 176.300 0.185 0.000 1.250 301 D CA -0.623 53.478 54.000 0.169 0.000 0.888 301 D CB 1.771 42.681 40.800 0.183 0.000 1.397 301 D HN 0.069 nan 8.370 nan 0.000 0.461 302 Q N 0.455 120.354 119.800 0.165 0.000 2.286 302 Q HA 0.330 4.671 4.340 0.000 0.000 0.290 302 Q C -1.340 174.838 176.000 0.296 0.000 1.049 302 Q CA 0.299 56.206 55.803 0.174 0.000 0.923 302 Q CB 0.369 29.171 28.738 0.106 0.000 1.183 302 Q HN 0.275 nan 8.270 nan 0.000 0.383 303 F N 3.764 123.766 119.950 0.086 0.000 2.671 303 F HA 0.388 4.915 4.527 0.000 0.000 0.332 303 F C -1.845 174.002 175.800 0.078 0.000 1.189 303 F CA -0.903 57.161 58.000 0.106 0.000 0.988 303 F CB 1.310 40.378 39.000 0.114 0.000 1.258 303 F HN 0.907 nan 8.300 nan 0.000 0.471 304 D N 3.046 123.196 120.400 -0.415 0.000 2.553 304 D HA 0.281 4.921 4.640 0.000 0.000 0.249 304 D C 0.530 176.546 176.300 -0.473 0.000 1.062 304 D CA -0.524 53.274 54.000 -0.337 0.000 1.085 304 D CB 0.591 41.300 40.800 -0.152 0.000 1.350 304 D HN 0.337 nan 8.370 nan 0.000 0.575 305 E N -0.397 119.644 120.200 -0.266 0.000 2.265 305 E HA -0.166 4.185 4.350 0.000 0.000 0.196 305 E C 1.447 177.948 176.600 -0.166 0.000 0.996 305 E CA 0.722 57.000 56.400 -0.204 0.000 0.832 305 E CB 0.021 29.654 29.700 -0.112 0.000 0.756 305 E HN 0.509 nan 8.360 nan 0.000 0.491 306 K N 1.234 121.543 120.400 -0.151 0.000 2.155 306 K HA -0.100 4.220 4.320 0.000 0.000 0.203 306 K C 1.889 178.422 176.600 -0.112 0.000 1.052 306 K CA 0.952 57.173 56.287 -0.110 0.000 0.948 306 K CB 0.185 32.630 32.500 -0.091 0.000 0.728 306 K HN -0.082 nan 8.250 nan 0.000 0.448 307 K N 0.255 120.561 120.400 -0.156 0.000 2.167 307 K HA -0.028 4.292 4.320 0.000 0.000 0.203 307 K C 1.919 178.587 176.600 0.114 0.000 1.052 307 K CA 0.751 57.018 56.287 -0.032 0.000 0.956 307 K CB 0.137 32.691 32.500 0.090 0.000 0.735 307 K HN 0.022 nan 8.250 nan 0.000 0.451 308 K N 1.182 121.504 120.400 -0.130 0.000 2.211 308 K HA -0.122 4.198 4.320 0.000 0.000 0.204 308 K C 1.581 178.185 176.600 0.007 0.000 1.047 308 K CA 1.090 57.379 56.287 0.004 0.000 0.935 308 K CB 0.104 32.545 32.500 -0.097 0.000 0.728 308 K HN 0.100 nan 8.250 nan 0.000 0.452 309 K N 0.106 120.488 120.400 -0.030 0.000 2.360 309 K HA -0.108 4.213 4.320 0.000 0.000 0.201 309 K C 1.544 178.092 176.600 -0.087 0.000 1.046 309 K CA 0.826 57.089 56.287 -0.040 0.000 0.945 309 K CB 0.038 32.525 32.500 -0.023 0.000 0.750 309 K HN 0.113 nan 8.250 nan 0.000 0.464 310 R N 0.724 121.202 120.500 -0.037 0.000 2.359 310 R HA 0.109 4.450 4.340 0.000 0.000 0.231 310 R C -0.282 175.947 176.300 -0.118 0.000 0.913 310 R CA -0.011 56.072 56.100 -0.028 0.000 1.075 310 R CB 0.656 30.976 30.300 0.034 0.000 1.087 310 R HN -0.117 nan 8.270 nan 0.000 0.515 311 V N 2.751 122.533 119.914 -0.219 0.000 2.347 311 V HA 0.206 4.326 4.120 0.000 0.000 0.280 311 V C -0.211 175.632 176.094 -0.419 0.000 1.021 311 V CA -0.725 61.469 62.300 -0.177 0.000 0.847 311 V CB 1.161 33.022 31.823 0.063 0.000 0.990 311 V HN 0.222 nan 8.190 nan 0.000 0.444 312 H N 3.611 122.662 119.070 -0.031 0.000 2.466 312 H HA 0.674 5.230 4.556 0.000 0.000 0.338 312 H C -0.935 174.610 175.328 0.361 0.000 1.091 312 H CA -0.594 55.460 56.048 0.010 0.000 1.207 312 H CB 2.363 31.829 29.762 -0.493 0.000 1.466 312 H HN 0.407 nan 8.280 nan 0.000 0.493 313 V N 2.619 122.845 119.914 0.520 0.000 2.531 313 V HA 0.183 4.303 4.120 0.000 0.000 0.301 313 V C -0.036 176.184 176.094 0.210 0.000 1.034 313 V CA -0.759 61.774 62.300 0.388 0.000 0.865 313 V CB 2.159 34.108 31.823 0.209 0.000 0.995 313 V HN 0.734 nan 8.190 nan 0.000 0.424 314 E N 3.698 123.784 120.200 -0.189 0.000 2.402 314 E HA 0.604 4.954 4.350 0.000 0.000 0.244 314 E C -0.956 175.533 176.600 -0.184 0.000 0.945 314 E CA -0.361 55.804 56.400 -0.391 0.000 0.774 314 E CB 1.508 30.481 29.700 -1.211 0.000 1.296 314 E HN 0.685 nan 8.360 nan 0.000 0.414 315 V N 1.506 121.398 119.914 -0.037 0.000 3.046 315 V HA 0.892 5.012 4.120 0.000 0.000 0.316 315 V C -0.765 175.363 176.094 0.056 0.000 1.104 315 V CA -0.723 61.527 62.300 -0.083 0.000 1.006 315 V CB 0.981 32.747 31.823 -0.094 0.000 1.058 315 V HN 0.606 nan 8.190 nan 0.000 0.440 316 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 316 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 316 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 316 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758