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_C DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YXXXXXXXXN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKSXXXFD 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 0.000 175.225 175.510 -0.475 0.000 1.280 5 N CA 0.000 52.695 53.050 -0.592 0.000 0.885 5 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 6 F N 0.277 120.209 119.950 -0.030 0.000 2.653 6 F HA 0.462 4.989 4.527 0.000 0.000 0.304 6 F C 0.922 176.570 175.800 -0.253 0.000 1.092 6 F CA -0.673 57.245 58.000 -0.138 0.000 1.279 6 F CB 0.347 39.279 39.000 -0.114 0.000 1.044 6 F HN 0.223 nan 8.300 nan 0.000 0.564 7 I N 1.607 122.109 120.570 -0.113 0.000 2.683 7 I HA -0.104 4.066 4.170 0.000 0.000 0.286 7 I C 0.600 176.619 176.117 -0.163 0.000 1.175 7 I CA 0.737 61.923 61.300 -0.190 0.000 1.429 7 I CB -0.091 37.851 38.000 -0.097 0.000 1.371 7 I HN 0.355 nan 8.210 nan 0.000 0.569 8 N N 3.639 122.204 118.700 -0.226 0.000 2.708 8 N HA -0.226 4.515 4.740 0.000 0.000 0.249 8 N C 0.946 176.359 175.510 -0.162 0.000 1.097 8 N CA 0.032 52.994 53.050 -0.146 0.000 0.710 8 N CB -0.753 37.711 38.487 -0.038 0.000 1.032 8 N HN 0.577 nan 8.380 nan 0.000 0.551 9 L N -1.124 119.945 121.223 -0.255 0.000 2.042 9 L HA -0.148 4.192 4.340 0.000 0.000 0.210 9 L C 0.224 176.750 176.870 -0.574 0.000 1.076 9 L CA 1.613 56.198 54.840 -0.425 0.000 0.749 9 L CB -0.168 41.559 42.059 -0.554 0.000 0.893 9 L HN 0.282 nan 8.230 nan 0.000 0.432 10 Y N -0.778 119.465 120.300 -0.095 0.000 2.376 10 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 10 Y C 0.541 176.449 175.900 0.014 0.000 0.965 10 Y CA -1.063 57.028 58.100 -0.015 0.000 1.078 10 Y CB 1.586 40.067 38.460 0.036 0.000 1.193 10 Y HN -0.114 nan 8.280 nan 0.000 0.452 11 T N -2.602 112.053 114.554 0.167 0.000 2.905 11 T HA 0.338 4.689 4.350 0.000 0.000 0.283 11 T C 1.068 175.829 174.700 0.101 0.000 1.031 11 T CA -0.376 61.803 62.100 0.132 0.000 1.002 11 T CB 0.974 69.894 68.868 0.087 0.000 1.200 11 T HN 0.499 nan 8.240 nan 0.000 0.560 12 V N -1.096 118.863 119.914 0.075 0.000 2.568 12 V HA -0.052 4.069 4.120 0.000 0.000 0.253 12 V C 2.225 178.345 176.094 0.044 0.000 1.072 12 V CA 1.393 63.711 62.300 0.030 0.000 1.084 12 V CB -1.276 30.574 31.823 0.045 0.000 0.676 12 V HN 0.709 nan 8.190 nan 0.000 0.469 13 K N 2.199 122.639 120.400 0.068 0.000 2.217 13 K HA 0.034 4.354 4.320 0.000 0.000 0.202 13 K C 1.055 177.712 176.600 0.094 0.000 1.051 13 K CA 1.143 57.479 56.287 0.081 0.000 0.952 13 K CB -0.235 32.305 32.500 0.067 0.000 0.736 13 K HN 0.888 nan 8.250 nan 0.000 0.453 14 N N -0.429 118.329 118.700 0.097 0.000 2.711 14 N HA 0.156 4.896 4.740 0.000 0.000 0.263 14 N C -3.112 172.507 175.510 0.183 0.000 1.667 14 N CA -1.374 51.758 53.050 0.137 0.000 0.785 14 N CB 0.890 39.460 38.487 0.138 0.000 1.231 14 N HN -0.152 nan 8.380 nan 0.000 0.503 15 P HA 0.153 nan 4.420 nan 0.000 0.274 15 P C -0.251 177.082 177.300 0.056 0.000 1.246 15 P CA -0.640 62.481 63.100 0.034 0.000 0.795 15 P CB 1.363 32.926 31.700 -0.229 0.000 1.006 16 L N 1.505 122.649 121.223 -0.131 0.000 2.264 16 L HA 0.322 4.662 4.340 0.000 0.000 0.289 16 L C 0.519 177.243 176.870 -0.243 0.000 1.044 16 L CA -0.378 54.268 54.840 -0.324 0.000 0.807 16 L CB 0.175 41.789 42.059 -0.742 0.000 1.192 16 L HN 0.257 nan 8.230 nan 0.000 0.425 17 K N 4.820 125.059 120.400 -0.269 0.000 2.349 17 K HA 0.358 4.678 4.320 0.000 0.000 0.288 17 K C -1.207 175.170 176.600 -0.371 0.000 1.058 17 K CA -0.268 55.664 56.287 -0.592 0.000 0.953 17 K CB 0.216 32.476 32.500 -0.400 0.000 0.997 17 K HN 0.756 nan 8.250 nan 0.000 0.477 18 C N 2.893 121.956 119.300 -0.394 0.000 3.108 18 C HA 0.530 4.990 4.460 0.000 0.000 0.321 18 C C -0.783 174.081 174.990 -0.210 0.000 1.357 18 C CA -0.964 57.917 59.018 -0.229 0.000 1.562 18 C CB 1.885 29.509 27.740 -0.194 0.000 2.003 18 C HN 0.820 nan 8.230 nan 0.000 0.460 19 K N 0.957 121.269 120.400 -0.146 0.000 2.324 19 K HA 0.587 4.907 4.320 0.000 0.000 0.253 19 K C -0.859 175.667 176.600 -0.123 0.000 0.932 19 K CA -0.439 55.772 56.287 -0.127 0.000 0.799 19 K CB 0.784 33.224 32.500 -0.100 0.000 1.154 19 K HN 0.496 nan 8.250 nan 0.000 0.425 20 I N 5.021 125.510 120.570 -0.134 0.000 2.587 20 I HA -0.070 4.100 4.170 0.000 0.000 0.284 20 I C 1.167 177.216 176.117 -0.112 0.000 1.134 20 I CA 0.474 61.687 61.300 -0.144 0.000 1.410 20 I CB 0.723 38.615 38.000 -0.179 0.000 1.392 20 I HN 0.577 nan 8.210 nan 0.000 0.545 21 V N 5.286 125.142 119.914 -0.098 0.000 2.492 21 V HA 0.054 4.174 4.120 0.000 0.000 0.241 21 V C 0.593 176.652 176.094 -0.058 0.000 1.041 21 V CA 1.297 63.556 62.300 -0.068 0.000 1.057 21 V CB 0.020 31.814 31.823 -0.047 0.000 0.711 21 V HN 0.761 nan 8.190 nan 0.000 0.468 22 D N -0.815 119.549 120.400 -0.060 0.000 2.581 22 D HA 0.415 5.055 4.640 0.000 0.000 0.232 22 D C -1.009 175.250 176.300 -0.067 0.000 1.143 22 D CA -0.550 53.428 54.000 -0.037 0.000 0.881 22 D CB 2.327 43.144 40.800 0.028 0.000 1.500 22 D HN 0.115 nan 8.370 nan 0.000 0.458 23 K N 2.715 123.080 120.400 -0.058 0.000 2.613 23 K HA 0.570 4.890 4.320 0.000 0.000 0.248 23 K C -1.519 175.093 176.600 0.020 0.000 0.959 23 K CA -0.501 55.738 56.287 -0.079 0.000 0.855 23 K CB 0.680 33.047 32.500 -0.223 0.000 1.143 23 K HN 0.388 nan 8.250 nan 0.000 0.437 24 I N 2.765 123.421 120.570 0.144 0.000 2.545 24 I HA 0.237 4.407 4.170 0.000 0.000 0.292 24 I C -0.419 175.835 176.117 0.228 0.000 1.040 24 I CA -1.161 60.238 61.300 0.165 0.000 1.068 24 I CB 1.931 40.008 38.000 0.129 0.000 1.251 24 I HN 0.584 nan 8.210 nan 0.000 0.424 25 N N 5.285 124.088 118.700 0.172 0.000 2.452 25 N HA 0.140 4.881 4.740 0.000 0.000 0.266 25 N C 0.369 175.821 175.510 -0.096 0.000 1.209 25 N CA 0.379 53.412 53.050 -0.028 0.000 0.929 25 N CB 0.825 39.280 38.487 -0.054 0.000 1.063 25 N HN 0.640 nan 8.380 nan 0.000 0.472 26 L N 2.618 123.737 121.223 -0.173 0.000 2.509 26 L HA 0.110 4.451 4.340 0.000 0.000 0.222 26 L C 0.324 177.095 176.870 -0.166 0.000 1.123 26 L CA -0.014 54.705 54.840 -0.202 0.000 0.856 26 L CB 0.005 41.884 42.059 -0.299 0.000 0.985 26 L HN 0.467 nan 8.230 nan 0.000 0.456 27 V N -2.948 116.871 119.914 -0.158 0.000 2.975 27 V HA 0.523 4.643 4.120 0.000 0.000 0.318 27 V C 0.089 176.122 176.094 -0.102 0.000 1.077 27 V CA -1.176 61.050 62.300 -0.123 0.000 1.000 27 V CB 1.727 33.470 31.823 -0.133 0.000 1.066 27 V HN 0.013 nan 8.190 nan 0.000 0.452 28 R N 2.097 122.547 120.500 -0.084 0.000 2.549 28 R HA 0.529 4.869 4.340 0.000 0.000 0.259 28 R C -1.834 174.424 176.300 -0.070 0.000 1.095 28 R CA -1.763 54.295 56.100 -0.070 0.000 1.148 28 R CB 0.123 30.385 30.300 -0.063 0.000 1.181 28 R HN 0.524 nan 8.270 nan 0.000 0.571 29 P HA -0.017 nan 4.420 nan 0.000 0.221 29 P C -0.409 176.860 177.300 -0.051 0.000 1.150 29 P CA 1.239 64.309 63.100 -0.051 0.000 0.800 29 P CB 0.150 31.828 31.700 -0.038 0.000 0.787 30 N N -0.926 117.747 118.700 -0.045 0.000 2.421 30 N HA 0.044 4.784 4.740 0.000 0.000 0.201 30 N C 0.115 175.604 175.510 -0.036 0.000 1.198 30 N CA -0.148 52.883 53.050 -0.030 0.000 0.838 30 N CB -0.049 38.432 38.487 -0.010 0.000 1.011 30 N HN 0.014 nan 8.380 nan 0.000 0.463 31 S N 1.297 116.952 115.700 -0.075 0.000 2.525 31 S HA 0.234 4.705 4.470 0.000 0.000 0.278 31 S C -1.471 173.018 174.600 -0.185 0.000 1.234 31 S CA -1.726 56.403 58.200 -0.118 0.000 1.058 31 S CB 0.877 64.011 63.200 -0.110 0.000 0.983 31 S HN 0.116 nan 8.310 nan 0.000 0.495 32 P HA 0.084 nan 4.420 nan 0.000 0.241 32 P C -0.422 176.747 177.300 -0.219 0.000 1.191 32 P CA 0.259 63.173 63.100 -0.310 0.000 0.771 32 P CB 0.023 31.404 31.700 -0.530 0.000 0.929 33 N N 0.820 119.401 118.700 -0.198 0.000 2.489 33 N HA 0.218 4.958 4.740 0.000 0.000 0.284 33 N C -0.368 175.046 175.510 -0.160 0.000 1.158 33 N CA -0.231 52.724 53.050 -0.158 0.000 0.965 33 N CB 1.446 39.851 38.487 -0.137 0.000 1.195 33 N HN 0.056 nan 8.380 nan 0.000 0.506 34 E N 0.753 120.853 120.200 -0.166 0.000 2.218 34 E HA 0.492 4.843 4.350 0.000 0.000 0.263 34 E C -1.705 174.706 176.600 -0.315 0.000 0.879 34 E CA -0.597 55.657 56.400 -0.244 0.000 0.762 34 E CB 1.048 30.656 29.700 -0.153 0.000 1.166 34 E HN 0.203 nan 8.360 nan 0.000 0.415 35 V N 4.733 124.363 119.914 -0.473 0.000 2.733 35 V HA 0.378 4.498 4.120 0.000 0.000 0.306 35 V C -1.327 174.438 176.094 -0.547 0.000 1.084 35 V CA -0.828 61.250 62.300 -0.370 0.000 0.905 35 V CB 1.386 33.084 31.823 -0.208 0.000 1.010 35 V HN 0.624 nan 8.190 nan 0.000 0.424 36 Y N 2.012 122.257 120.300 -0.092 0.000 2.393 36 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 36 Y C 0.090 175.940 175.900 -0.083 0.000 0.988 36 Y CA -0.607 57.435 58.100 -0.097 0.000 1.078 36 Y CB 1.791 40.169 38.460 -0.136 0.000 1.203 36 Y HN 0.811 nan 8.280 nan 0.000 0.453 37 H N 3.699 122.786 119.070 0.029 0.000 2.562 37 H HA 0.554 5.110 4.556 0.000 0.000 0.314 37 H C -1.507 173.822 175.328 0.002 0.000 1.079 37 H CA -0.361 55.684 56.048 -0.005 0.000 1.349 37 H CB 0.549 30.294 29.762 -0.028 0.000 1.432 37 H HN 0.596 nan 8.280 nan 0.000 0.479 38 L N 4.768 125.686 121.223 -0.508 0.000 2.341 38 L HA 0.353 4.693 4.340 0.000 0.000 0.278 38 L C -0.036 176.520 176.870 -0.522 0.000 1.005 38 L CA -0.701 53.893 54.840 -0.411 0.000 0.818 38 L CB 1.829 43.700 42.059 -0.313 0.000 1.259 38 L HN 0.679 nan 8.230 nan 0.000 0.418 39 E N 3.764 123.779 120.200 -0.307 0.000 2.175 39 E HA 0.560 4.910 4.350 0.000 0.000 0.278 39 E C -1.276 175.244 176.600 -0.134 0.000 0.969 39 E CA -0.560 55.738 56.400 -0.170 0.000 0.796 39 E CB 1.464 31.153 29.700 -0.017 0.000 1.104 39 E HN 0.462 nan 8.360 nan 0.000 0.395 40 I N 4.008 124.515 120.570 -0.105 0.000 2.447 40 I HA 0.185 4.355 4.170 0.000 0.000 0.287 40 I C -0.424 175.693 176.117 -0.000 0.000 1.023 40 I CA -0.977 60.266 61.300 -0.095 0.000 1.083 40 I CB 1.668 39.566 38.000 -0.169 0.000 1.245 40 I HN 0.401 nan 8.210 nan 0.000 0.434 41 N N 5.010 123.687 118.700 -0.038 0.000 2.406 41 N HA 0.110 4.850 4.740 0.000 0.000 0.251 41 N C 0.157 175.644 175.510 -0.038 0.000 1.069 41 N CA -0.182 52.835 53.050 -0.055 0.000 0.947 41 N CB 0.330 38.771 38.487 -0.077 0.000 1.111 41 N HN 0.595 nan 8.380 nan 0.000 0.497 42 H N 1.211 120.244 119.070 -0.062 0.000 2.528 42 H HA 0.415 4.971 4.556 0.000 0.000 0.282 42 H C -0.170 175.148 175.328 -0.016 0.000 1.097 42 H CA -0.632 55.383 56.048 -0.056 0.000 1.121 42 H CB -0.278 29.474 29.762 -0.018 0.000 1.590 42 H HN 0.366 nan 8.280 nan 0.000 0.553 43 N N 1.141 119.713 118.700 -0.213 0.000 2.696 43 N HA -0.209 4.531 4.740 0.000 0.000 0.249 43 N C 1.310 176.726 175.510 -0.158 0.000 1.090 43 N CA 1.342 54.298 53.050 -0.158 0.000 0.716 43 N CB -1.419 37.030 38.487 -0.064 0.000 1.020 43 N HN 0.970 nan 8.380 nan 0.000 0.548 44 G N -1.062 107.511 108.800 -0.377 0.000 2.175 44 G HA2 -0.350 3.611 3.960 0.000 0.000 0.265 44 G HA3 -0.350 3.611 3.960 0.000 0.000 0.265 44 G C 0.928 175.919 174.900 0.152 0.000 0.979 44 G CA 0.744 45.755 45.100 -0.149 0.000 0.663 44 G HN 0.484 nan 8.290 nan 0.000 0.533 45 L N -1.464 119.921 121.223 0.269 0.000 2.375 45 L HA 0.385 4.725 4.340 0.000 0.000 0.215 45 L C 1.378 178.485 176.870 0.394 0.000 1.108 45 L CA -0.135 54.879 54.840 0.289 0.000 0.830 45 L CB 0.088 42.274 42.059 0.212 0.000 0.959 45 L HN 0.254 nan 8.230 nan 0.000 0.457 46 F N 2.394 122.563 119.950 0.364 0.000 2.445 46 F HA 0.202 4.729 4.527 0.000 0.000 0.359 46 F C 0.420 176.262 175.800 0.069 0.000 1.101 46 F CA -0.395 57.650 58.000 0.075 0.000 1.177 46 F CB 0.278 39.065 39.000 -0.355 0.000 1.110 46 F HN -0.205 nan 8.300 nan 0.000 0.522 47 K N 7.414 127.611 120.400 -0.339 0.000 2.206 47 K HA 0.363 4.683 4.320 0.000 0.000 0.264 47 K C -1.400 174.941 176.600 -0.431 0.000 0.967 47 K CA -0.590 55.377 56.287 -0.533 0.000 0.844 47 K CB 2.044 34.101 32.500 -0.738 0.000 1.099 47 K HN 0.727 nan 8.250 nan 0.000 0.441 48 Y N -0.776 119.235 120.300 -0.483 0.000 2.641 48 Y HA 0.510 5.060 4.550 0.000 0.000 0.333 48 Y C -1.490 174.554 175.900 0.239 0.000 1.174 48 Y CA -1.331 56.842 58.100 0.122 0.000 1.057 48 Y CB 0.808 39.424 38.460 0.260 0.000 1.322 48 Y HN 0.328 nan 8.280 nan 0.000 0.457 49 L N 1.955 123.512 121.223 0.557 0.000 2.352 49 L HA 0.534 4.874 4.340 0.000 0.000 0.269 49 L C -0.282 176.698 176.870 0.183 0.000 1.034 49 L CA -1.257 53.674 54.840 0.152 0.000 0.806 49 L CB 1.266 43.301 42.059 -0.041 0.000 1.244 49 L HN 0.625 nan 8.230 nan 0.000 0.447 50 E N 0.776 121.063 120.200 0.145 0.000 2.414 50 E HA 0.300 4.650 4.350 0.000 0.000 0.263 50 E C 0.824 177.579 176.600 0.259 0.000 1.000 50 E CA 1.308 57.838 56.400 0.217 0.000 0.914 50 E CB 0.418 30.262 29.700 0.239 0.000 0.948 50 E HN 0.750 nan 8.360 nan 0.000 0.444 51 G N 2.383 111.253 108.800 0.116 0.000 2.234 51 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 51 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 51 G C -0.027 175.011 174.900 0.230 0.000 0.997 51 G CA 0.007 45.190 45.100 0.138 0.000 0.623 51 G HN 0.694 nan 8.290 nan 0.000 0.514 52 H N 1.906 121.107 119.070 0.219 0.000 2.707 52 H HA 0.456 5.012 4.556 0.000 0.000 0.359 52 H C 1.148 176.536 175.328 0.099 0.000 1.113 52 H CA 0.580 56.737 56.048 0.182 0.000 1.422 52 H CB 0.807 30.715 29.762 0.243 0.000 1.443 52 H HN 0.388 nan 8.280 nan 0.000 0.591 53 T N 0.199 114.894 114.554 0.235 0.000 2.934 53 T HA 0.459 4.809 4.350 0.000 0.000 0.283 53 T C 0.339 175.159 174.700 0.199 0.000 1.005 53 T CA -1.066 61.109 62.100 0.126 0.000 1.041 53 T CB 0.707 69.599 68.868 0.041 0.000 1.042 53 T HN 0.737 nan 8.240 nan 0.000 0.505 54 C N -0.139 119.236 119.300 0.125 0.000 2.486 54 C HA 1.002 5.462 4.460 0.000 0.000 0.348 54 C C 0.724 175.829 174.990 0.191 0.000 1.203 54 C CA -0.716 58.416 59.018 0.190 0.000 1.911 54 C CB 0.530 28.127 27.740 -0.238 0.000 2.340 54 C HN 1.235 nan 8.230 nan 0.000 0.511 55 G N 0.549 109.497 108.800 0.247 0.000 2.388 55 G HA2 0.681 4.641 3.960 0.000 0.000 0.330 55 G HA3 0.681 4.641 3.960 0.000 0.000 0.330 55 G C -1.132 173.828 174.900 0.101 0.000 1.142 55 G CA -0.662 44.508 45.100 0.116 0.000 0.908 55 G HN 0.866 nan 8.290 nan 0.000 0.473 56 I N 1.804 122.453 120.570 0.132 0.000 2.378 56 I HA 0.304 4.474 4.170 0.000 0.000 0.291 56 I C -0.315 175.832 176.117 0.050 0.000 0.992 56 I CA -0.620 60.742 61.300 0.104 0.000 1.154 56 I CB 2.005 40.100 38.000 0.159 0.000 1.315 56 I HN 0.253 nan 8.210 nan 0.000 0.448 57 I N 8.377 128.939 120.570 -0.013 0.000 2.287 57 I HA 0.280 4.450 4.170 0.000 0.000 0.290 57 I C -2.224 173.749 176.117 -0.240 0.000 1.069 57 I CA -1.870 59.396 61.300 -0.057 0.000 1.237 57 I CB 0.248 38.211 38.000 -0.062 0.000 1.418 57 I HN 0.220 nan 8.210 nan 0.000 0.481 58 P HA -0.003 nan 4.420 nan 0.000 0.266 58 P C -0.505 176.272 177.300 -0.871 0.000 1.195 58 P CA 0.231 62.595 63.100 -1.227 0.000 0.768 58 P CB 0.082 31.109 31.700 -1.121 0.000 0.838 59 Y N -1.850 117.621 120.300 -1.382 0.000 4.538 59 Y HA -0.295 4.256 4.550 0.000 0.000 0.225 59 Y C 0.598 176.390 175.900 -0.180 0.000 1.074 59 Y CA 0.319 58.142 58.100 -0.461 0.000 1.942 59 Y CB -3.068 35.260 38.460 -0.220 0.000 1.618 59 Y HN 0.348 nan 8.280 nan 0.000 0.642 60 Y N 2.230 122.408 120.300 -0.203 0.000 2.578 60 Y HA 0.153 4.704 4.550 0.000 0.000 0.339 60 Y C 1.225 176.946 175.900 -0.298 0.000 1.231 60 Y CA 0.357 58.291 58.100 -0.278 0.000 1.461 60 Y CB 0.225 38.407 38.460 -0.463 0.000 1.323 60 Y HN 0.336 nan 8.280 nan 0.000 0.590 99 C N 1.371 120.677 119.300 0.009 0.000 2.631 99 C HA 0.389 4.849 4.460 0.000 0.000 0.283 99 C C 1.122 176.141 174.990 0.048 0.000 1.295 99 C CA 0.922 59.969 59.018 0.048 0.000 1.697 99 C CB -0.728 27.053 27.740 0.068 0.000 2.128 99 C HN 0.723 nan 8.230 nan 0.000 0.503 100 A N 3.230 126.058 122.820 0.014 0.000 2.580 100 A HA 0.290 4.610 4.320 0.000 0.000 0.244 100 A C 0.076 177.630 177.584 -0.049 0.000 1.045 100 A CA 0.503 52.539 52.037 -0.002 0.000 0.761 100 A CB 0.063 19.057 19.000 -0.010 0.000 0.962 100 A HN 0.707 nan 8.150 nan 0.000 0.512 101 R N 2.395 122.884 120.500 -0.018 0.000 2.438 101 R HA 0.324 4.665 4.340 0.000 0.000 0.287 101 R C -0.451 175.628 176.300 -0.369 0.000 1.077 101 R CA -0.248 55.749 56.100 -0.172 0.000 1.034 101 R CB 0.214 30.467 30.300 -0.078 0.000 0.993 101 R HN 0.676 nan 8.270 nan 0.000 0.459 102 L N 3.717 124.592 121.223 -0.580 0.000 2.326 102 L HA 0.376 4.716 4.340 0.000 0.000 0.278 102 L C -0.584 175.739 176.870 -0.913 0.000 1.092 102 L CA -0.429 54.096 54.840 -0.525 0.000 0.810 102 L CB 0.406 42.231 42.059 -0.389 0.000 1.153 102 L HN 0.449 nan 8.230 nan 0.000 0.439 103 Y N 0.335 120.549 120.300 -0.143 0.000 2.421 103 Y HA 0.233 4.783 4.550 0.000 0.000 0.339 103 Y C 0.263 176.080 175.900 -0.139 0.000 0.996 103 Y CA -0.781 57.224 58.100 -0.159 0.000 1.046 103 Y CB 2.080 40.464 38.460 -0.126 0.000 1.226 103 Y HN 0.433 nan 8.280 nan 0.000 0.445 104 S N 3.881 119.565 115.700 -0.026 0.000 2.516 104 S HA 0.236 4.706 4.470 0.000 0.000 0.282 104 S C 0.137 174.700 174.600 -0.061 0.000 1.286 104 S CA -0.384 57.785 58.200 -0.052 0.000 1.066 104 S CB -0.185 62.959 63.200 -0.093 0.000 0.884 104 S HN 0.421 nan 8.310 nan 0.000 0.491 105 I N 3.427 123.936 120.570 -0.102 0.000 2.587 105 I HA -0.027 4.143 4.170 0.000 0.000 0.284 105 I C 1.274 177.297 176.117 -0.155 0.000 1.134 105 I CA 0.040 61.228 61.300 -0.186 0.000 1.410 105 I CB 0.668 38.455 38.000 -0.355 0.000 1.392 105 I HN 0.727 nan 8.210 nan 0.000 0.545 106 S N 2.587 118.200 115.700 -0.143 0.000 2.572 106 S HA 0.138 4.608 4.470 0.000 0.000 0.228 106 S C 0.466 174.958 174.600 -0.179 0.000 0.963 106 S CA -0.486 57.582 58.200 -0.221 0.000 0.939 106 S CB -0.166 62.870 63.200 -0.273 0.000 0.804 106 S HN 0.673 nan 8.310 nan 0.000 0.480 107 S N 1.423 117.092 115.700 -0.052 0.000 2.664 107 S HA 0.762 5.233 4.470 0.000 0.000 0.304 107 S C -0.120 174.591 174.600 0.185 0.000 1.099 107 S CA -0.549 57.687 58.200 0.060 0.000 1.003 107 S CB 1.482 64.755 63.200 0.122 0.000 1.092 107 S HN 0.452 nan 8.310 nan 0.000 0.525 108 S N 1.153 116.957 115.700 0.174 0.000 2.616 108 S HA 0.355 4.825 4.470 0.000 0.000 0.277 108 S C 0.716 175.385 174.600 0.115 0.000 1.234 108 S CA -0.771 57.522 58.200 0.155 0.000 1.028 108 S CB 0.486 63.745 63.200 0.098 0.000 0.988 108 S HN 0.680 nan 8.310 nan 0.000 0.522 109 N N 3.153 121.776 118.700 -0.127 0.000 2.111 109 N HA -0.246 4.495 4.740 0.000 0.000 0.197 109 N C 1.522 176.971 175.510 -0.102 0.000 1.011 109 N CA 2.093 54.933 53.050 -0.351 0.000 0.880 109 N CB -0.846 37.454 38.487 -0.313 0.000 1.031 109 N HN 0.899 nan 8.380 nan 0.000 0.444 110 N N 0.231 118.923 118.700 -0.014 0.000 2.512 110 N HA -0.103 4.637 4.740 0.000 0.000 0.183 110 N C 0.165 175.711 175.510 0.061 0.000 1.073 110 N CA 0.224 53.288 53.050 0.024 0.000 0.911 110 N CB -0.129 38.381 38.487 0.038 0.000 0.964 110 N HN 0.309 nan 8.380 nan 0.000 0.447 111 M N 1.065 120.727 119.600 0.102 0.000 2.242 111 M HA 0.083 4.563 4.480 0.000 0.000 0.344 111 M C 1.247 177.620 176.300 0.123 0.000 1.140 111 M CA -0.087 55.287 55.300 0.123 0.000 1.160 111 M CB 1.174 33.873 32.600 0.165 0.000 1.491 111 M HN -0.007 nan 8.290 nan 0.000 0.459 112 E N 0.890 121.136 120.200 0.075 0.000 2.072 112 E HA -0.099 4.252 4.350 0.000 0.000 0.191 112 E C -0.109 176.508 176.600 0.027 0.000 0.985 112 E CA 0.861 57.273 56.400 0.020 0.000 0.801 112 E CB 0.144 29.835 29.700 -0.015 0.000 0.750 112 E HN 0.530 nan 8.360 nan 0.000 0.452 113 N N 0.650 119.409 118.700 0.099 0.000 2.417 113 N HA 0.279 5.019 4.740 0.000 0.000 0.300 113 N C -0.648 175.000 175.510 0.230 0.000 1.102 113 N CA -0.575 52.562 53.050 0.145 0.000 0.886 113 N CB 1.486 40.013 38.487 0.065 0.000 1.203 113 N HN -0.052 nan 8.380 nan 0.000 0.496 114 L N -0.928 120.421 121.223 0.210 0.000 2.375 114 L HA 0.852 5.192 4.340 0.000 0.000 0.268 114 L C 0.258 177.071 176.870 -0.094 0.000 1.058 114 L CA -0.625 54.217 54.840 0.004 0.000 0.803 114 L CB 1.276 43.144 42.059 -0.317 0.000 1.212 114 L HN 0.568 nan 8.230 nan 0.000 0.451 115 S N 0.687 116.308 115.700 -0.131 0.000 2.569 115 S HA 0.951 5.422 4.470 0.000 0.000 0.280 115 S C -0.566 173.931 174.600 -0.171 0.000 1.111 115 S CA -0.089 58.005 58.200 -0.175 0.000 0.887 115 S CB 1.571 64.752 63.200 -0.032 0.000 1.095 115 S HN 1.619 nan 8.310 nan 0.000 0.476 116 V N -1.760 118.031 119.914 -0.205 0.000 3.078 116 V HA 1.023 5.143 4.120 0.000 0.000 0.311 116 V C -0.404 175.679 176.094 -0.019 0.000 1.138 116 V CA -0.957 61.286 62.300 -0.094 0.000 1.007 116 V CB 1.187 32.918 31.823 -0.153 0.000 1.045 116 V HN 1.595 nan 8.190 nan 0.000 0.432 117 A N 3.075 125.952 122.820 0.094 0.000 2.318 117 A HA 0.917 5.237 4.320 0.000 0.000 0.317 117 A C -0.743 176.856 177.584 0.024 0.000 1.159 117 A CA -0.582 51.506 52.037 0.085 0.000 0.799 117 A CB 0.686 19.790 19.000 0.173 0.000 1.194 117 A HN 0.924 nan 8.150 nan 0.000 0.479 118 I N 2.583 123.122 120.570 -0.052 0.000 2.411 118 I HA 0.267 4.437 4.170 0.000 0.000 0.284 118 I C 0.202 176.317 176.117 -0.003 0.000 1.012 118 I CA -0.499 60.755 61.300 -0.076 0.000 1.119 118 I CB 1.757 39.556 38.000 -0.335 0.000 1.261 118 I HN 0.687 nan 8.210 nan 0.000 0.448 119 K N 6.456 126.888 120.400 0.054 0.000 2.412 119 K HA 0.249 4.569 4.320 0.000 0.000 0.281 119 K C -0.365 176.226 176.600 -0.015 0.000 1.027 119 K CA -0.415 55.847 56.287 -0.042 0.000 0.989 119 K CB 0.692 33.130 32.500 -0.103 0.000 0.935 119 K HN 0.442 nan 8.250 nan 0.000 0.475 120 I N 6.285 126.832 120.570 -0.038 0.000 2.308 120 I HA 0.064 4.234 4.170 0.000 0.000 0.293 120 I C 0.483 176.646 176.117 0.076 0.000 1.078 120 I CA -0.222 61.138 61.300 0.099 0.000 1.292 120 I CB 0.026 38.112 38.000 0.144 0.000 1.423 120 I HN 0.530 nan 8.210 nan 0.000 0.493 121 H N 6.516 125.723 119.070 0.230 0.000 2.646 121 H HA 0.361 4.917 4.556 0.000 0.000 0.325 121 H C -0.131 175.347 175.328 0.250 0.000 1.075 121 H CA -0.012 56.169 56.048 0.222 0.000 1.421 121 H CB 1.399 31.296 29.762 0.224 0.000 1.461 121 H HN 0.433 nan 8.280 nan 0.000 0.525 122 K N 2.552 123.096 120.400 0.241 0.000 2.395 122 K HA 0.416 4.736 4.320 0.000 0.000 0.247 122 K C -1.114 175.591 176.600 0.174 0.000 0.973 122 K CA -0.782 55.527 56.287 0.037 0.000 0.828 122 K CB 2.551 34.963 32.500 -0.146 0.000 1.272 122 K HN 0.555 nan 8.250 nan 0.000 0.439 123 Y N -2.103 118.161 120.300 -0.061 0.000 2.728 123 Y HA 0.571 5.122 4.550 0.000 0.000 0.330 123 Y C -0.843 175.025 175.900 -0.053 0.000 1.234 123 Y CA -1.173 56.910 58.100 -0.028 0.000 1.070 123 Y CB 1.328 39.795 38.460 0.012 0.000 1.300 123 Y HN 0.398 nan 8.280 nan 0.000 0.467 134 N N 1.120 119.576 118.700 -0.407 0.000 2.413 134 N HA -0.133 4.607 4.740 0.000 0.000 0.282 134 N C -1.397 173.684 175.510 -0.713 0.000 1.368 134 N CA 0.283 52.976 53.050 -0.594 0.000 0.627 134 N CB -0.593 37.301 38.487 -0.989 0.000 0.899 134 N HN 0.561 nan 8.380 nan 0.000 0.517 135 Y N 0.263 120.522 120.300 -0.068 0.000 2.488 135 Y HA 0.606 5.156 4.550 0.000 0.000 0.325 135 Y C 1.516 177.616 175.900 0.333 0.000 1.204 135 Y CA -0.136 58.042 58.100 0.131 0.000 1.229 135 Y CB 0.935 39.478 38.460 0.139 0.000 1.274 135 Y HN 0.362 nan 8.280 nan 0.000 0.493 136 G N -0.248 108.878 108.800 0.543 0.000 2.636 136 G HA2 -0.078 3.883 3.960 0.000 0.000 0.246 136 G HA3 -0.078 3.883 3.960 0.000 0.000 0.246 136 G C 0.196 175.364 174.900 0.447 0.000 1.216 136 G CA -0.107 45.263 45.100 0.449 0.000 0.854 136 G HN 0.778 nan 8.290 nan 0.000 0.572 137 Y N 0.217 120.669 120.300 0.254 0.000 2.070 137 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 137 Y C 2.765 178.842 175.900 0.295 0.000 1.148 137 Y CA 1.794 60.049 58.100 0.259 0.000 1.125 137 Y CB -0.710 37.860 38.460 0.183 0.000 0.975 137 Y HN 0.422 nan 8.280 nan 0.000 0.492 138 C N -0.572 118.813 119.300 0.142 0.000 2.450 138 C HA -0.076 4.384 4.460 0.000 0.000 0.279 138 C C 2.959 178.039 174.990 0.150 0.000 1.335 138 C CA 1.481 60.546 59.018 0.079 0.000 1.749 138 C CB -1.527 26.336 27.740 0.205 0.000 1.963 138 C HN 0.681 nan 8.230 nan 0.000 0.501 139 S N 0.430 116.268 115.700 0.230 0.000 2.359 139 S HA -0.080 4.390 4.470 0.000 0.000 0.224 139 S C 1.985 176.625 174.600 0.066 0.000 1.035 139 S CA 1.604 59.932 58.200 0.214 0.000 1.018 139 S CB -0.728 62.696 63.200 0.374 0.000 0.876 139 S HN 0.815 nan 8.310 nan 0.000 0.448 140 G N 0.587 109.460 108.800 0.121 0.000 2.422 140 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 140 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 140 G C 1.230 176.108 174.900 -0.037 0.000 1.146 140 G CA 0.613 45.694 45.100 -0.031 0.000 0.769 140 G HN 0.491 nan 8.290 nan 0.000 0.547 141 F N 1.482 121.307 119.950 -0.207 0.000 2.102 141 F HA -0.041 4.487 4.527 0.000 0.000 0.298 141 F C 2.317 177.888 175.800 -0.382 0.000 1.105 141 F CA 0.843 58.531 58.000 -0.520 0.000 1.239 141 F CB -0.056 38.415 39.000 -0.882 0.000 0.991 141 F HN 0.015 nan 8.300 nan 0.000 0.474 142 I N 0.374 120.679 120.570 -0.442 0.000 2.353 142 I HA -0.202 3.968 4.170 0.000 0.000 0.248 142 I C 2.419 178.255 176.117 -0.469 0.000 1.119 142 I CA 1.053 62.044 61.300 -0.515 0.000 1.417 142 I CB -1.357 36.476 38.000 -0.279 0.000 1.078 142 I HN 0.124 nan 8.210 nan 0.000 0.421 143 K N 1.410 121.602 120.400 -0.347 0.000 2.074 143 K HA -0.172 4.148 4.320 0.000 0.000 0.209 143 K C 1.412 177.780 176.600 -0.386 0.000 1.048 143 K CA 1.389 57.467 56.287 -0.349 0.000 0.926 143 K CB -0.192 32.035 32.500 -0.455 0.000 0.713 143 K HN 0.402 nan 8.250 nan 0.000 0.444 144 N N 0.327 118.810 118.700 -0.360 0.000 2.353 144 N HA 0.009 4.749 4.740 0.000 0.000 0.185 144 N C 0.569 175.877 175.510 -0.337 0.000 1.098 144 N CA -0.011 52.870 53.050 -0.281 0.000 0.872 144 N CB 0.461 38.855 38.487 -0.155 0.000 0.970 144 N HN 0.135 nan 8.380 nan 0.000 0.467 145 L N 2.029 122.950 121.223 -0.504 0.000 2.483 145 L HA 0.022 4.362 4.340 0.000 0.000 0.276 145 L C 0.714 177.359 176.870 -0.375 0.000 1.213 145 L CA 0.424 54.954 54.840 -0.516 0.000 0.843 145 L CB 0.482 42.130 42.059 -0.685 0.000 1.107 145 L HN 0.134 nan 8.230 nan 0.000 0.487 146 K N 2.640 122.870 120.400 -0.284 0.000 2.435 146 K HA 0.451 4.771 4.320 0.000 0.000 0.251 146 K C -0.874 175.617 176.600 -0.182 0.000 0.954 146 K CA -1.085 55.071 56.287 -0.219 0.000 0.820 146 K CB 1.808 34.210 32.500 -0.163 0.000 1.292 146 K HN 0.166 nan 8.250 nan 0.000 0.436 147 I N 3.016 123.494 120.570 -0.153 0.000 2.989 147 I HA -0.209 3.961 4.170 0.000 0.000 0.311 147 I C 0.568 176.625 176.117 -0.101 0.000 1.221 147 I CA 1.193 62.422 61.300 -0.119 0.000 1.449 147 I CB -0.612 37.334 38.000 -0.091 0.000 1.325 147 I HN 0.861 nan 8.210 nan 0.000 0.557 148 N N 1.736 120.379 118.700 -0.095 0.000 2.984 148 N HA -0.173 4.567 4.740 0.000 0.000 0.227 148 N C -0.166 175.298 175.510 -0.077 0.000 0.903 148 N CA 0.825 53.828 53.050 -0.078 0.000 0.995 148 N CB -1.131 37.320 38.487 -0.060 0.000 1.065 148 N HN 0.633 nan 8.380 nan 0.000 0.585 149 D N 1.727 122.070 120.400 -0.096 0.000 2.382 149 D HA 0.134 4.774 4.640 0.000 0.000 0.240 149 D C 0.243 176.496 176.300 -0.078 0.000 1.146 149 D CA 0.356 54.307 54.000 -0.082 0.000 0.897 149 D CB 0.442 41.170 40.800 -0.120 0.000 1.197 149 D HN 0.035 nan 8.370 nan 0.000 0.432 150 D N 0.573 120.952 120.400 -0.035 0.000 2.313 150 D HA 0.424 5.065 4.640 0.000 0.000 0.247 150 D C 0.015 176.298 176.300 -0.029 0.000 1.094 150 D CA -0.048 53.911 54.000 -0.069 0.000 0.925 150 D CB 1.345 42.122 40.800 -0.038 0.000 1.188 150 D HN 0.232 nan 8.370 nan 0.000 0.430 151 I N 0.646 121.123 120.570 -0.154 0.000 2.802 151 I HA 0.277 4.448 4.170 0.000 0.000 0.298 151 I C -1.741 174.230 176.117 -0.243 0.000 1.176 151 I CA -0.813 60.462 61.300 -0.042 0.000 1.025 151 I CB 1.688 39.658 38.000 -0.051 0.000 1.243 151 I HN 0.174 nan 8.210 nan 0.000 0.424 152 Y N 6.665 126.947 120.300 -0.030 0.000 2.328 152 Y HA 0.582 5.132 4.550 0.000 0.000 0.333 152 Y C -0.651 175.161 175.900 -0.147 0.000 0.958 152 Y CA -0.526 57.501 58.100 -0.122 0.000 1.167 152 Y CB 1.573 39.909 38.460 -0.208 0.000 1.151 152 Y HN 0.223 nan 8.280 nan 0.000 0.470 153 L N 3.158 124.347 121.223 -0.057 0.000 2.334 153 L HA 0.653 4.993 4.340 0.000 0.000 0.273 153 L C 0.001 176.930 176.870 0.099 0.000 1.013 153 L CA -1.069 53.738 54.840 -0.056 0.000 0.816 153 L CB 2.099 43.978 42.059 -0.300 0.000 1.278 153 L HN 0.565 nan 8.230 nan 0.000 0.431 154 T N -1.297 113.388 114.554 0.218 0.000 2.795 154 T HA 0.501 4.851 4.350 0.000 0.000 0.282 154 T C 0.515 175.473 174.700 0.430 0.000 0.980 154 T CA -0.611 61.695 62.100 0.344 0.000 1.012 154 T CB 1.510 70.588 68.868 0.350 0.000 0.936 154 T HN 0.734 nan 8.240 nan 0.000 0.457 155 G N 1.760 110.736 108.800 0.294 0.000 2.760 155 G HA2 0.409 4.369 3.960 0.000 0.000 0.236 155 G HA3 0.409 4.369 3.960 0.000 0.000 0.236 155 G C 0.519 175.104 174.900 -0.525 0.000 1.243 155 G CA -0.402 44.626 45.100 -0.119 0.000 0.850 155 G HN 1.329 nan 8.290 nan 0.000 0.595 156 A N 1.151 123.616 122.820 -0.593 0.000 2.561 156 A HA 0.431 4.751 4.320 0.000 0.000 0.234 156 A C 0.317 177.465 177.584 -0.727 0.000 1.055 156 A CA 0.277 52.007 52.037 -0.512 0.000 0.756 156 A CB -0.004 18.711 19.000 -0.475 0.000 0.986 156 A HN 0.786 nan 8.150 nan 0.000 0.505 157 H N 0.143 119.075 119.070 -0.231 0.000 2.747 157 H HA 0.637 5.193 4.556 0.000 0.000 0.371 157 H C 0.569 175.773 175.328 -0.206 0.000 1.161 157 H CA 0.329 56.248 56.048 -0.216 0.000 1.167 157 H CB 1.629 31.330 29.762 -0.102 0.000 1.732 157 H HN 1.612 nan 8.280 nan 0.000 0.544 158 G N 0.244 108.903 108.800 -0.235 0.000 2.756 158 G HA2 -0.228 3.732 3.960 0.000 0.000 0.678 158 G HA3 -0.228 3.732 3.960 0.000 0.000 0.678 158 G C -1.156 173.488 174.900 -0.426 0.000 1.349 158 G CA -0.368 44.573 45.100 -0.266 0.000 0.847 158 G HN 0.651 nan 8.290 nan 0.000 0.548 159 Y N -1.385 119.140 120.300 0.374 0.000 2.738 159 Y HA 0.398 4.948 4.550 0.000 0.000 0.249 159 Y C 0.887 177.052 175.900 0.442 0.000 1.153 159 Y CA -0.584 57.731 58.100 0.358 0.000 1.165 159 Y CB 0.715 39.330 38.460 0.259 0.000 1.235 159 Y HN 0.444 nan 8.280 nan 0.000 0.559 160 F N 3.079 123.252 119.950 0.371 0.000 2.666 160 F HA 0.296 4.823 4.527 0.000 0.000 0.362 160 F C -0.031 176.054 175.800 0.475 0.000 1.190 160 F CA -0.591 57.674 58.000 0.442 0.000 1.328 160 F CB -0.606 38.599 39.000 0.340 0.000 1.682 160 F HN 0.077 nan 8.300 nan 0.000 0.623 161 N N 2.156 121.051 118.700 0.325 0.000 2.432 161 N HA 0.404 5.144 4.740 0.000 0.000 0.292 161 N C -0.578 174.873 175.510 -0.098 0.000 1.193 161 N CA -0.675 52.449 53.050 0.123 0.000 0.878 161 N CB 1.946 40.468 38.487 0.059 0.000 1.252 161 N HN 0.168 nan 8.380 nan 0.000 0.520 162 L N 1.816 122.798 121.223 -0.402 0.000 2.461 162 L HA 0.223 4.563 4.340 0.000 0.000 0.272 162 L C -1.671 175.150 176.870 -0.082 0.000 1.197 162 L CA -1.343 53.246 54.840 -0.417 0.000 0.836 162 L CB -0.131 41.590 42.059 -0.564 0.000 1.105 162 L HN 0.281 nan 8.230 nan 0.000 0.477 163 P HA 0.014 nan 4.420 nan 0.000 0.268 163 P C -0.176 177.136 177.300 0.021 0.000 1.205 163 P CA -0.290 62.845 63.100 0.060 0.000 0.771 163 P CB 0.328 32.081 31.700 0.088 0.000 0.858 164 N N 1.688 120.398 118.700 0.016 0.000 2.520 164 N HA -0.150 4.590 4.740 0.000 0.000 0.185 164 N C 0.104 175.616 175.510 0.004 0.000 1.068 164 N CA 0.812 53.864 53.050 0.003 0.000 0.911 164 N CB -0.632 37.858 38.487 0.006 0.000 0.961 164 N HN 0.401 nan 8.380 nan 0.000 0.446 165 D N -1.005 119.401 120.400 0.011 0.000 2.643 165 D HA 0.349 4.990 4.640 0.000 0.000 0.244 165 D C 0.977 177.289 176.300 0.021 0.000 1.257 165 D CA -0.465 53.540 54.000 0.009 0.000 0.831 165 D CB 0.272 41.074 40.800 0.002 0.000 1.043 165 D HN 0.197 nan 8.370 nan 0.000 0.488 166 A N 0.486 123.327 122.820 0.035 0.000 1.898 166 A HA 0.055 4.375 4.320 0.000 0.000 0.214 166 A C 2.103 179.766 177.584 0.131 0.000 1.183 166 A CA 0.546 52.636 52.037 0.088 0.000 0.622 166 A CB -0.488 18.604 19.000 0.153 0.000 0.824 166 A HN 0.288 nan 8.150 nan 0.000 0.444 167 I N -0.445 120.166 120.570 0.070 0.000 2.315 167 I HA -0.273 3.897 4.170 0.000 0.000 0.248 167 I C 2.643 178.816 176.117 0.095 0.000 1.117 167 I CA 1.259 62.628 61.300 0.115 0.000 1.404 167 I CB -0.240 37.770 38.000 0.016 0.000 1.071 167 I HN 0.328 nan 8.210 nan 0.000 0.419 168 Q N 0.791 120.619 119.800 0.046 0.000 2.020 168 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 168 Q C 1.955 177.958 176.000 0.005 0.000 0.974 168 Q CA 1.303 57.118 55.803 0.019 0.000 0.829 168 Q CB -0.183 28.560 28.738 0.009 0.000 0.894 168 Q HN 0.296 nan 8.270 nan 0.000 0.433 169 K N 0.453 120.855 120.400 0.003 0.000 2.525 169 K HA 0.032 4.352 4.320 0.000 0.000 0.192 169 K C -0.376 176.198 176.600 -0.043 0.000 1.029 169 K CA 0.101 56.373 56.287 -0.025 0.000 1.029 169 K CB 0.083 32.561 32.500 -0.036 0.000 0.814 169 K HN 0.180 nan 8.250 nan 0.000 0.503 170 N N 1.950 120.640 118.700 -0.016 0.000 2.705 170 N HA -0.131 4.609 4.740 0.000 0.000 0.255 170 N C -0.946 174.506 175.510 -0.096 0.000 1.008 170 N CA 1.044 54.033 53.050 -0.102 0.000 0.742 170 N CB -1.788 36.564 38.487 -0.225 0.000 0.906 170 N HN 0.133 nan 8.380 nan 0.000 0.541 171 T N 0.571 115.112 114.554 -0.022 0.000 2.937 171 T HA 0.040 4.391 4.350 0.000 0.000 0.316 171 T C 0.850 175.290 174.700 -0.433 0.000 1.079 171 T CA 0.035 61.962 62.100 -0.290 0.000 1.131 171 T CB 0.580 69.154 68.868 -0.489 0.000 1.000 171 T HN 0.275 nan 8.240 nan 0.000 0.549 172 N N 0.727 119.151 118.700 -0.460 0.000 2.473 172 N HA 0.578 5.319 4.740 0.000 0.000 0.291 172 N C -1.102 174.054 175.510 -0.590 0.000 1.083 172 N CA -0.527 52.323 53.050 -0.333 0.000 0.951 172 N CB 0.961 39.402 38.487 -0.078 0.000 1.164 172 N HN 0.455 nan 8.380 nan 0.000 0.480 173 F N 0.939 120.817 119.950 -0.121 0.000 2.565 173 F HA 0.533 5.060 4.527 0.000 0.000 0.313 173 F C -0.311 175.284 175.800 -0.341 0.000 1.091 173 F CA -0.910 56.921 58.000 -0.283 0.000 0.915 173 F CB 1.624 40.173 39.000 -0.751 0.000 1.208 173 F HN 0.120 nan 8.300 nan 0.000 0.453 174 I N 3.382 123.995 120.570 0.073 0.000 2.382 174 I HA 0.324 4.494 4.170 0.000 0.000 0.286 174 I C -1.139 175.121 176.117 0.237 0.000 1.002 174 I CA -0.361 60.990 61.300 0.085 0.000 1.135 174 I CB 1.202 39.292 38.000 0.150 0.000 1.288 174 I HN 0.450 nan 8.210 nan 0.000 0.448 175 F N 6.856 126.817 119.950 0.018 0.000 2.411 175 F HA 0.558 5.085 4.527 0.000 0.000 0.352 175 F C 0.115 175.890 175.800 -0.042 0.000 1.123 175 F CA -0.903 56.879 58.000 -0.365 0.000 1.044 175 F CB 1.455 39.870 39.000 -0.974 0.000 1.135 175 F HN 0.199 nan 8.300 nan 0.000 0.461 176 I N 3.561 124.359 120.570 0.379 0.000 2.389 176 I HA 0.630 4.801 4.170 0.000 0.000 0.288 176 I C -0.470 176.005 176.117 0.597 0.000 0.999 176 I CA -0.522 61.051 61.300 0.456 0.000 1.129 176 I CB 1.759 39.962 38.000 0.339 0.000 1.288 176 I HN 0.616 nan 8.210 nan 0.000 0.444 177 A N 3.993 127.144 122.820 0.552 0.000 2.435 177 A HA 0.919 5.239 4.320 0.000 0.000 0.304 177 A C -0.449 177.430 177.584 0.491 0.000 1.064 177 A CA -0.556 51.786 52.037 0.508 0.000 0.727 177 A CB 1.841 21.106 19.000 0.442 0.000 1.284 177 A HN 0.657 nan 8.150 nan 0.000 0.415 178 T N -0.948 113.825 114.554 0.365 0.000 2.893 178 T HA 0.710 5.060 4.350 0.000 0.000 0.293 178 T C 0.856 175.762 174.700 0.343 0.000 1.027 178 T CA 0.356 62.651 62.100 0.326 0.000 0.988 178 T CB 1.163 70.146 68.868 0.192 0.000 1.043 178 T HN 2.586 nan 8.240 nan 0.000 0.461 179 G N 2.674 111.674 108.800 0.334 0.000 2.685 179 G HA2 -0.407 3.553 3.960 0.000 0.000 0.329 179 G HA3 -0.407 3.553 3.960 0.000 0.000 0.329 179 G C 1.201 176.330 174.900 0.383 0.000 1.271 179 G CA 1.824 47.104 45.100 0.300 0.000 1.003 179 G HN 2.049 nan 8.290 nan 0.000 0.549 180 T N -0.690 114.042 114.554 0.296 0.000 3.160 180 T HA 0.341 4.691 4.350 0.000 0.000 0.257 180 T C 2.249 177.090 174.700 0.236 0.000 1.147 180 T CA 1.287 63.552 62.100 0.274 0.000 1.064 180 T CB -0.139 68.894 68.868 0.275 0.000 0.949 180 T HN 1.609 nan 8.240 nan 0.000 0.526 181 G N 1.335 110.263 108.800 0.213 0.000 2.498 181 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 181 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 181 G C 1.214 175.997 174.900 -0.195 0.000 1.119 181 G CA 0.363 45.488 45.100 0.042 0.000 0.766 181 G HN 0.549 nan 8.290 nan 0.000 0.552 182 I N 0.778 121.269 120.570 -0.132 0.000 2.614 182 I HA -0.065 4.105 4.170 0.000 0.000 0.258 182 I C 2.726 178.665 176.117 -0.297 0.000 1.189 182 I CA 0.838 61.958 61.300 -0.299 0.000 1.462 182 I CB -0.045 37.613 38.000 -0.570 0.000 1.092 182 I HN 0.066 nan 8.210 nan 0.000 0.442 183 S N 1.625 117.219 115.700 -0.177 0.000 2.359 183 S HA -0.111 4.359 4.470 0.000 0.000 0.223 183 S C -0.430 173.927 174.600 -0.405 0.000 1.039 183 S CA 2.042 60.135 58.200 -0.179 0.000 1.042 183 S CB -1.420 61.770 63.200 -0.015 0.000 0.915 183 S HN 0.437 nan 8.310 nan 0.000 0.439 184 P HA -0.114 nan 4.420 nan 0.000 0.218 184 P C 0.713 177.293 177.300 -1.200 0.000 1.148 184 P CA 1.272 63.911 63.100 -0.767 0.000 0.822 184 P CB -0.222 31.110 31.700 -0.613 0.000 0.784 185 Y N -0.197 119.545 120.300 -0.931 0.000 2.314 185 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 185 Y C 2.598 178.139 175.900 -0.599 0.000 1.129 185 Y CA -0.262 57.254 58.100 -0.974 0.000 1.201 185 Y CB -1.481 36.552 38.460 -0.712 0.000 0.999 185 Y HN -0.119 nan 8.280 nan 0.000 0.541 186 I N -0.093 120.262 120.570 -0.358 0.000 2.226 186 I HA -0.273 3.897 4.170 0.000 0.000 0.245 186 I C 2.524 178.446 176.117 -0.326 0.000 1.100 186 I CA 1.880 62.978 61.300 -0.337 0.000 1.374 186 I CB -1.612 36.081 38.000 -0.510 0.000 1.057 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 S N 0.906 116.394 115.700 -0.354 0.000 2.368 187 S HA -0.148 4.322 4.470 0.000 0.000 0.225 187 S C 2.233 176.777 174.600 -0.095 0.000 1.030 187 S CA 0.917 58.995 58.200 -0.204 0.000 0.999 187 S CB -1.163 61.939 63.200 -0.164 0.000 0.844 187 S HN 0.425 nan 8.310 nan 0.000 0.459 188 F N 1.657 121.414 119.950 -0.321 0.000 2.095 188 F HA -0.057 4.470 4.527 0.000 0.000 0.298 188 F C 2.502 178.071 175.800 -0.385 0.000 1.104 188 F CA 0.942 58.695 58.000 -0.412 0.000 1.232 188 F CB -0.377 38.245 39.000 -0.629 0.000 0.987 188 F HN 0.190 nan 8.300 nan 0.000 0.475 189 L N 0.148 121.253 121.223 -0.196 0.000 2.046 189 L HA -0.250 4.090 4.340 0.000 0.000 0.208 189 L C 2.324 178.968 176.870 -0.377 0.000 1.077 189 L CA 1.537 56.114 54.840 -0.440 0.000 0.747 189 L CB -0.652 40.828 42.059 -0.965 0.000 0.896 189 L HN 0.120 nan 8.230 nan 0.000 0.432 190 K N -0.175 120.102 120.400 -0.206 0.000 2.147 190 K HA -0.207 4.113 4.320 0.000 0.000 0.205 190 K C 2.213 178.892 176.600 0.132 0.000 1.049 190 K CA 1.180 57.524 56.287 0.095 0.000 0.936 190 K CB -0.019 32.497 32.500 0.026 0.000 0.722 190 K HN 0.181 nan 8.250 nan 0.000 0.446 191 K N 1.058 121.459 120.400 0.000 0.000 2.067 191 K HA -0.019 4.301 4.320 0.000 0.000 0.203 191 K C 2.047 178.572 176.600 -0.126 0.000 1.048 191 K CA 0.647 56.917 56.287 -0.030 0.000 0.954 191 K CB 0.050 32.515 32.500 -0.059 0.000 0.737 191 K HN 0.048 nan 8.250 nan 0.000 0.444 192 L N 0.111 121.147 121.223 -0.312 0.000 2.079 192 L HA -0.154 4.186 4.340 0.000 0.000 0.210 192 L C 1.524 177.983 176.870 -0.685 0.000 1.081 192 L CA 1.310 55.749 54.840 -0.668 0.000 0.752 192 L CB -0.212 41.150 42.059 -1.163 0.000 0.896 192 L HN 0.135 nan 8.230 nan 0.000 0.433 193 F N -0.971 118.926 119.950 -0.089 0.000 2.653 193 F HA 0.395 4.922 4.527 0.000 0.000 0.304 193 F C 1.401 177.325 175.800 0.207 0.000 1.092 193 F CA 0.168 58.185 58.000 0.028 0.000 1.279 193 F CB -0.136 38.859 39.000 -0.008 0.000 1.044 193 F HN 0.007 nan 8.300 nan 0.000 0.564 194 A N -0.252 122.727 122.820 0.265 0.000 2.832 194 A HA -0.347 3.974 4.320 0.000 0.000 0.280 194 A C 0.639 178.426 177.584 0.338 0.000 1.464 194 A CA 0.472 52.656 52.037 0.244 0.000 0.804 194 A CB -2.974 16.130 19.000 0.173 0.000 1.020 194 A HN 0.511 nan 8.150 nan 0.000 0.563 205 S N -0.155 115.705 115.700 0.266 0.000 2.548 205 S HA 0.314 4.784 4.470 0.000 0.000 0.277 205 S C -0.044 174.641 174.600 0.142 0.000 1.315 205 S CA -0.122 58.208 58.200 0.216 0.000 1.050 205 S CB 0.125 63.511 63.200 0.309 0.000 0.918 205 S HN 0.475 nan 8.310 nan 0.000 0.497 206 N N 2.251 121.003 118.700 0.087 0.000 2.205 206 N HA 0.098 4.839 4.740 0.000 0.000 0.201 206 N C -0.929 174.614 175.510 0.056 0.000 1.128 206 N CA 0.072 53.161 53.050 0.066 0.000 0.867 206 N CB 0.161 38.678 38.487 0.050 0.000 0.996 206 N HN 0.707 nan 8.380 nan 0.000 0.503 207 Y N 1.467 121.688 120.300 -0.132 0.000 2.320 207 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 207 Y C 0.859 176.687 175.900 -0.120 0.000 1.055 207 Y CA -0.152 57.824 58.100 -0.206 0.000 1.143 207 Y CB 1.036 39.220 38.460 -0.460 0.000 1.193 207 Y HN -0.026 nan 8.280 nan 0.000 0.477 208 T N 1.356 115.526 114.554 -0.640 0.000 3.332 208 T HA 0.372 4.722 4.350 0.000 0.000 0.304 208 T C 0.616 175.005 174.700 -0.517 0.000 0.971 208 T CA 0.012 61.876 62.100 -0.394 0.000 0.954 208 T CB -0.495 68.289 68.868 -0.140 0.000 1.175 208 T HN 0.810 nan 8.240 nan 0.000 0.519 209 G N 0.631 108.738 108.800 -1.155 0.000 2.653 209 G HA2 0.444 4.405 3.960 0.000 0.000 0.265 209 G HA3 0.444 4.405 3.960 0.000 0.000 0.265 209 G C -1.343 173.452 174.900 -0.175 0.000 1.237 209 G CA -0.592 44.129 45.100 -0.632 0.000 0.946 209 G HN 0.398 nan 8.290 nan 0.000 0.522 210 Y N -0.654 119.589 120.300 -0.095 0.000 2.364 210 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 210 Y C -0.203 175.703 175.900 0.010 0.000 0.975 210 Y CA -0.966 57.118 58.100 -0.025 0.000 1.089 210 Y CB 1.481 39.871 38.460 -0.117 0.000 1.192 210 Y HN 0.297 nan 8.280 nan 0.000 0.454 211 I N 5.259 125.538 120.570 -0.484 0.000 2.418 211 I HA 0.326 4.497 4.170 0.000 0.000 0.287 211 I C -0.677 175.128 176.117 -0.520 0.000 1.008 211 I CA -0.559 60.505 61.300 -0.393 0.000 1.104 211 I CB 2.028 39.856 38.000 -0.288 0.000 1.264 211 I HN 0.524 nan 8.210 nan 0.000 0.438 212 T N 7.107 121.477 114.554 -0.306 0.000 2.758 212 T HA 0.603 4.953 4.350 0.000 0.000 0.285 212 T C -0.137 174.513 174.700 -0.083 0.000 0.981 212 T CA -0.278 61.734 62.100 -0.148 0.000 0.965 212 T CB 0.776 69.703 68.868 0.098 0.000 0.927 212 T HN 0.268 nan 8.240 nan 0.000 0.448 213 I N 3.385 123.876 120.570 -0.132 0.000 2.378 213 I HA 0.393 4.563 4.170 0.000 0.000 0.291 213 I C -1.024 175.053 176.117 -0.068 0.000 0.992 213 I CA -1.024 60.264 61.300 -0.019 0.000 1.154 213 I CB 1.385 39.364 38.000 -0.035 0.000 1.315 213 I HN 0.561 nan 8.210 nan 0.000 0.448 214 Y N 5.797 126.199 120.300 0.169 0.000 2.331 214 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 214 Y C -0.670 175.391 175.900 0.268 0.000 0.976 214 Y CA -0.499 57.713 58.100 0.187 0.000 1.137 214 Y CB 1.230 39.780 38.460 0.150 0.000 1.172 214 Y HN 0.371 nan 8.280 nan 0.000 0.478 215 Y N 2.891 123.284 120.300 0.154 0.000 2.363 215 Y HA 0.637 5.187 4.550 0.000 0.000 0.325 215 Y C -0.198 175.815 175.900 0.188 0.000 0.984 215 Y CA -1.905 56.308 58.100 0.188 0.000 1.248 215 Y CB 1.270 39.833 38.460 0.171 0.000 1.116 215 Y HN 0.673 nan 8.280 nan 0.000 0.470 216 G N 4.941 113.844 108.800 0.172 0.000 2.322 216 G HA2 0.574 4.534 3.960 0.000 0.000 0.309 216 G HA3 0.574 4.534 3.960 0.000 0.000 0.309 216 G C -1.024 173.818 174.900 -0.097 0.000 1.121 216 G CA -0.190 44.924 45.100 0.024 0.000 0.886 216 G HN 0.875 nan 8.290 nan 0.000 0.447 217 V N 0.582 120.437 119.914 -0.098 0.000 3.181 217 V HA 0.519 4.639 4.120 0.000 0.000 0.307 217 V C 0.876 176.987 176.094 0.028 0.000 1.310 217 V CA -1.069 61.201 62.300 -0.050 0.000 1.067 217 V CB 0.945 32.673 31.823 -0.158 0.000 1.081 217 V HN 0.617 nan 8.190 nan 0.000 0.453 218 Y N 2.182 122.432 120.300 -0.084 0.000 2.089 218 Y HA 0.045 4.596 4.550 0.000 0.000 0.282 218 Y C 1.078 176.760 175.900 -0.363 0.000 1.139 218 Y CA 2.624 60.640 58.100 -0.140 0.000 1.123 218 Y CB 0.133 38.539 38.460 -0.090 0.000 0.980 218 Y HN 1.086 nan 8.280 nan 0.000 0.493 219 N N -2.221 116.319 118.700 -0.266 0.000 3.277 219 N HA 0.102 4.842 4.740 0.000 0.000 0.278 219 N C 0.095 175.127 175.510 -0.796 0.000 1.544 219 N CA -0.098 52.489 53.050 -0.771 0.000 0.869 219 N CB 0.428 38.699 38.487 -0.361 0.000 1.584 219 N HN -0.057 nan 8.380 nan 0.000 0.564 220 E N -0.194 119.334 120.200 -1.120 0.000 2.077 220 E HA -0.078 4.272 4.350 0.000 0.000 0.193 220 E C 0.279 176.704 176.600 -0.291 0.000 0.989 220 E CA 1.555 57.528 56.400 -0.712 0.000 0.800 220 E CB -0.262 29.111 29.700 -0.545 0.000 0.746 220 E HN 0.576 nan 8.360 nan 0.000 0.452 221 D N -0.422 119.846 120.400 -0.220 0.000 2.351 221 D HA -0.040 4.601 4.640 0.000 0.000 0.216 221 D C 0.974 177.220 176.300 -0.090 0.000 0.968 221 D CA 0.724 54.652 54.000 -0.120 0.000 0.899 221 D CB -0.015 40.734 40.800 -0.086 0.000 0.907 221 D HN 0.029 nan 8.370 nan 0.000 0.514 222 S N -0.416 115.233 115.700 -0.084 0.000 2.535 222 S HA 0.189 4.660 4.470 0.000 0.000 0.214 222 S C 0.908 175.508 174.600 0.000 0.000 0.980 222 S CA -0.377 57.800 58.200 -0.040 0.000 0.907 222 S CB 0.573 63.773 63.200 0.000 0.000 0.790 222 S HN 0.197 nan 8.310 nan 0.000 0.510 223 I N 3.232 123.806 120.570 0.007 0.000 2.664 223 I HA -0.008 4.163 4.170 0.000 0.000 0.284 223 I C -0.122 176.116 176.117 0.202 0.000 1.154 223 I CA 0.310 61.700 61.300 0.150 0.000 1.402 223 I CB 0.126 38.207 38.000 0.135 0.000 1.395 223 I HN 0.078 nan 8.210 nan 0.000 0.545 224 L N 7.832 129.269 121.223 0.356 0.000 2.350 224 L HA 0.205 4.545 4.340 0.000 0.000 0.275 224 L C -0.081 176.919 176.870 0.216 0.000 1.099 224 L CA -0.705 54.224 54.840 0.149 0.000 0.808 224 L CB 0.234 42.378 42.059 0.141 0.000 1.149 224 L HN 0.581 nan 8.230 nan 0.000 0.442 225 Y N 0.641 121.002 120.300 0.103 0.000 3.825 225 Y HA -0.254 4.296 4.550 0.000 0.000 0.221 225 Y C 1.059 177.029 175.900 0.117 0.000 1.195 225 Y CA 0.488 58.628 58.100 0.066 0.000 1.699 225 Y CB -1.780 36.705 38.460 0.042 0.000 1.531 225 Y HN 0.502 nan 8.280 nan 0.000 0.640 226 L N 0.862 122.206 121.223 0.201 0.000 2.013 226 L HA -0.264 4.076 4.340 0.000 0.000 0.212 226 L C 1.855 178.832 176.870 0.177 0.000 1.073 226 L CA 2.590 57.545 54.840 0.191 0.000 0.753 226 L CB -0.493 41.618 42.059 0.086 0.000 0.890 226 L HN 0.368 nan 8.230 nan 0.000 0.432 227 N N -0.265 118.512 118.700 0.129 0.000 2.166 227 N HA -0.175 4.565 4.740 0.000 0.000 0.186 227 N C 1.783 177.372 175.510 0.132 0.000 1.019 227 N CA 1.470 54.585 53.050 0.108 0.000 0.856 227 N CB -0.171 38.353 38.487 0.063 0.000 0.993 227 N HN 0.477 nan 8.380 nan 0.000 0.426 228 E N 0.638 120.924 120.200 0.142 0.000 2.051 228 E HA -0.016 4.334 4.350 0.000 0.000 0.192 228 E C 2.091 178.841 176.600 0.251 0.000 0.991 228 E CA 0.596 57.055 56.400 0.099 0.000 0.799 228 E CB -0.252 29.504 29.700 0.093 0.000 0.748 228 E HN 0.260 nan 8.360 nan 0.000 0.449 229 L N 0.792 122.205 121.223 0.316 0.000 2.083 229 L HA -0.181 4.159 4.340 0.000 0.000 0.209 229 L C 2.283 179.342 176.870 0.314 0.000 1.083 229 L CA 0.919 55.976 54.840 0.363 0.000 0.752 229 L CB -0.252 42.040 42.059 0.389 0.000 0.899 229 L HN 0.111 nan 8.230 nan 0.000 0.433 230 E N -0.657 119.698 120.200 0.258 0.000 2.072 230 E HA -0.226 4.124 4.350 0.000 0.000 0.191 230 E C 1.862 178.539 176.600 0.128 0.000 0.985 230 E CA 1.094 57.606 56.400 0.187 0.000 0.801 230 E CB -0.391 29.396 29.700 0.146 0.000 0.750 230 E HN 0.448 nan 8.360 nan 0.000 0.452 231 Y N 0.846 121.135 120.300 -0.018 0.000 2.014 231 Y HA -0.313 4.237 4.550 0.000 0.000 0.270 231 Y C 2.218 178.044 175.900 -0.122 0.000 1.145 231 Y CA 2.090 60.114 58.100 -0.126 0.000 1.106 231 Y CB -0.845 37.471 38.460 -0.240 0.000 0.968 231 Y HN -0.044 nan 8.280 nan 0.000 0.484 232 F N 0.491 120.576 119.950 0.225 0.000 2.115 232 F HA -0.364 4.163 4.527 0.000 0.000 0.300 232 F C 2.803 178.561 175.800 -0.070 0.000 1.092 232 F CA 1.942 59.983 58.000 0.068 0.000 1.245 232 F CB -0.687 38.365 39.000 0.087 0.000 0.995 232 F HN 0.232 nan 8.300 nan 0.000 0.481 233 Q N 0.776 120.656 119.800 0.132 0.000 2.079 233 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 233 Q C 1.949 177.924 176.000 -0.041 0.000 0.974 233 Q CA 1.494 57.320 55.803 0.039 0.000 0.840 233 Q CB -0.027 28.747 28.738 0.059 0.000 0.898 233 Q HN 0.300 nan 8.270 nan 0.000 0.430 234 K N -0.560 119.784 120.400 -0.094 0.000 2.167 234 K HA -0.019 4.301 4.320 0.000 0.000 0.203 234 K C 1.976 178.416 176.600 -0.267 0.000 1.052 234 K CA 0.792 56.994 56.287 -0.142 0.000 0.956 234 K CB 0.093 32.520 32.500 -0.121 0.000 0.735 234 K HN 0.331 nan 8.250 nan 0.000 0.451 235 M N -0.224 119.097 119.600 -0.465 0.000 2.236 235 M HA -0.031 4.449 4.480 0.000 0.000 0.266 235 M C 0.387 176.167 176.300 -0.868 0.000 1.070 235 M CA 1.391 56.227 55.300 -0.774 0.000 1.137 235 M CB -0.212 31.645 32.600 -1.238 0.000 1.378 235 M HN -0.001 nan 8.290 nan 0.000 0.426 236 Y N 0.006 120.187 120.300 -0.198 0.000 2.553 236 Y HA 0.300 4.850 4.550 0.000 0.000 0.369 236 Y C -1.576 174.278 175.900 -0.077 0.000 0.964 236 Y CA -2.294 55.729 58.100 -0.130 0.000 1.156 236 Y CB -0.397 37.909 38.460 -0.256 0.000 1.218 236 Y HN 0.140 nan 8.280 nan 0.000 0.630 237 P HA -0.092 nan 4.420 nan 0.000 0.226 237 P C 0.489 177.844 177.300 0.093 0.000 1.153 237 P CA 1.292 64.408 63.100 0.026 0.000 0.777 237 P CB 0.567 32.264 31.700 -0.005 0.000 0.794 238 N N -0.508 118.275 118.700 0.139 0.000 2.236 238 N HA 0.049 4.789 4.740 0.000 0.000 0.196 238 N C 0.797 176.515 175.510 0.347 0.000 1.114 238 N CA 0.306 53.479 53.050 0.206 0.000 0.859 238 N CB -0.042 38.528 38.487 0.139 0.000 0.982 238 N HN 0.240 nan 8.380 nan 0.000 0.493 239 N N -0.415 118.433 118.700 0.246 0.000 2.273 239 N HA 0.292 5.032 4.740 0.000 0.000 0.192 239 N C -0.349 174.989 175.510 -0.286 0.000 1.132 239 N CA 0.216 53.368 53.050 0.169 0.000 0.887 239 N CB 1.458 40.129 38.487 0.305 0.000 1.048 239 N HN 0.039 nan 8.380 nan 0.000 0.490 240 I N 0.461 120.892 120.570 -0.231 0.000 2.447 240 I HA 0.231 4.401 4.170 0.000 0.000 0.287 240 I C -1.090 174.856 176.117 -0.285 0.000 1.023 240 I CA -0.631 60.483 61.300 -0.310 0.000 1.083 240 I CB 2.030 39.961 38.000 -0.115 0.000 1.245 240 I HN 0.038 nan 8.210 nan 0.000 0.434 241 N N 7.303 125.771 118.700 -0.386 0.000 2.399 241 N HA 0.596 5.336 4.740 0.000 0.000 0.280 241 N C -1.372 173.874 175.510 -0.440 0.000 1.008 241 N CA -0.539 52.325 53.050 -0.310 0.000 0.894 241 N CB 1.578 39.961 38.487 -0.173 0.000 1.273 241 N HN 0.484 nan 8.380 nan 0.000 0.486 242 I N 3.623 123.900 120.570 -0.489 0.000 2.382 242 I HA 0.220 4.390 4.170 0.000 0.000 0.286 242 I C -0.441 175.213 176.117 -0.771 0.000 1.002 242 I CA -0.755 60.201 61.300 -0.574 0.000 1.135 242 I CB 1.200 38.900 38.000 -0.500 0.000 1.288 242 I HN 0.408 nan 8.210 nan 0.000 0.448 243 H N 6.654 125.406 119.070 -0.529 0.000 2.597 243 H HA 0.280 4.836 4.556 0.000 0.000 0.303 243 H C -1.044 174.044 175.328 -0.400 0.000 1.057 243 H CA -0.397 55.373 56.048 -0.463 0.000 1.261 243 H CB 0.488 29.875 29.762 -0.625 0.000 1.397 243 H HN 0.423 nan 8.280 nan 0.000 0.461 244 Y N 1.667 121.901 120.300 -0.110 0.000 2.316 244 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 244 Y C 0.526 176.109 175.900 -0.528 0.000 1.083 244 Y CA -0.580 57.342 58.100 -0.297 0.000 1.206 244 Y CB 1.130 39.341 38.460 -0.415 0.000 1.195 244 Y HN 0.256 nan 8.280 nan 0.000 0.497 245 V N 5.265 124.983 119.914 -0.326 0.000 2.444 245 V HA 0.348 4.468 4.120 0.000 0.000 0.294 245 V C -0.726 175.145 176.094 -0.371 0.000 1.022 245 V CA -1.197 60.909 62.300 -0.324 0.000 0.850 245 V CB 0.912 32.706 31.823 -0.049 0.000 0.992 245 V HN 0.560 nan 8.190 nan 0.000 0.426 246 F N 2.878 122.692 119.950 -0.225 0.000 2.388 246 F HA 0.307 4.834 4.527 0.000 0.000 0.358 246 F C 1.496 176.921 175.800 -0.626 0.000 1.122 246 F CA -0.520 57.170 58.000 -0.518 0.000 1.056 246 F CB 2.178 40.722 39.000 -0.759 0.000 1.155 246 F HN 0.605 nan 8.300 nan 0.000 0.461 247 S N 2.354 117.859 115.700 -0.324 0.000 2.425 247 S HA -0.113 4.357 4.470 0.000 0.000 0.225 247 S C 0.672 175.128 174.600 -0.240 0.000 1.024 247 S CA 0.307 58.372 58.200 -0.226 0.000 0.951 247 S CB -0.619 62.675 63.200 0.157 0.000 0.796 247 S HN 0.722 nan 8.310 nan 0.000 0.498 248 Y N 1.209 121.202 120.300 -0.511 0.000 3.978 248 Y HA -0.220 4.330 4.550 0.000 0.000 0.219 248 Y C 0.109 175.729 175.900 -0.466 0.000 1.153 248 Y CA 0.891 58.428 58.100 -0.937 0.000 1.718 248 Y CB -2.268 35.895 38.460 -0.494 0.000 1.541 248 Y HN 0.370 nan 8.280 nan 0.000 0.640 249 K N 0.152 120.543 120.400 -0.015 0.000 2.468 249 K HA 0.376 4.696 4.320 0.000 0.000 0.252 249 K C -0.304 176.516 176.600 0.366 0.000 0.932 249 K CA -0.881 55.564 56.287 0.262 0.000 0.794 249 K CB 1.614 34.250 32.500 0.226 0.000 1.241 249 K HN 0.100 nan 8.250 nan 0.000 0.428 250 Q N 2.129 122.120 119.800 0.318 0.000 3.150 250 Q HA 0.113 4.454 4.340 0.000 0.000 0.297 250 Q C -0.912 175.155 176.000 0.112 0.000 1.382 250 Q CA -0.079 55.838 55.803 0.190 0.000 1.059 250 Q CB -0.185 28.606 28.738 0.088 0.000 1.559 250 Q HN 0.411 nan 8.270 nan 0.000 0.548 251 N N -0.338 118.424 118.700 0.104 0.000 2.599 251 N HA 0.092 4.832 4.740 0.000 0.000 0.283 251 N C -0.060 175.454 175.510 0.007 0.000 1.160 251 N CA -0.052 53.024 53.050 0.043 0.000 0.869 251 N CB 1.212 39.734 38.487 0.058 0.000 1.448 251 N HN -0.022 nan 8.380 nan 0.000 0.535 252 S N 1.952 117.580 115.700 -0.120 0.000 2.387 252 S HA -0.148 4.322 4.470 0.000 0.000 0.230 252 S C 1.021 175.542 174.600 -0.131 0.000 1.035 252 S CA 1.058 59.101 58.200 -0.262 0.000 1.014 252 S CB -0.071 62.591 63.200 -0.896 0.000 0.836 252 S HN 0.647 nan 8.310 nan 0.000 0.466 253 D N 1.222 121.579 120.400 -0.072 0.000 2.144 253 D HA -0.040 4.600 4.640 0.000 0.000 0.199 253 D C 2.155 178.496 176.300 0.068 0.000 0.984 253 D CA 1.149 55.180 54.000 0.053 0.000 0.834 253 D CB -0.210 40.623 40.800 0.055 0.000 0.955 253 D HN 0.430 nan 8.370 nan 0.000 0.465 254 A N 0.789 123.638 122.820 0.049 0.000 1.898 254 A HA -0.139 4.181 4.320 0.000 0.000 0.216 254 A C 2.409 180.098 177.584 0.175 0.000 1.181 254 A CA 1.823 53.895 52.037 0.058 0.000 0.620 254 A CB -0.843 18.218 19.000 0.102 0.000 0.819 254 A HN 0.148 nan 8.150 nan 0.000 0.442 255 T N 0.640 115.314 114.554 0.199 0.000 2.746 255 T HA -0.147 4.204 4.350 0.000 0.000 0.267 255 T C 2.312 177.130 174.700 0.197 0.000 1.039 255 T CA 2.022 64.265 62.100 0.238 0.000 1.142 255 T CB -0.400 68.558 68.868 0.151 0.000 0.866 255 T HN 0.780 nan 8.240 nan 0.000 0.444 256 S N 1.239 117.031 115.700 0.153 0.000 2.436 256 S HA -0.023 4.447 4.470 0.000 0.000 0.228 256 S C 1.814 176.476 174.600 0.102 0.000 1.014 256 S CA 0.309 58.588 58.200 0.131 0.000 0.950 256 S CB -0.834 62.456 63.200 0.150 0.000 0.784 256 S HN 0.459 nan 8.310 nan 0.000 0.504 257 F N 2.097 122.030 119.950 -0.028 0.000 2.095 257 F HA -0.100 4.427 4.527 0.000 0.000 0.298 257 F C 2.029 177.779 175.800 -0.083 0.000 1.104 257 F CA 1.310 59.245 58.000 -0.108 0.000 1.232 257 F CB -0.782 38.061 39.000 -0.262 0.000 0.987 257 F HN 0.172 nan 8.300 nan 0.000 0.475 258 Y N -0.518 119.710 120.300 -0.120 0.000 2.224 258 Y HA -0.202 4.349 4.550 0.000 0.000 0.289 258 Y C 2.483 178.256 175.900 -0.211 0.000 1.146 258 Y CA 1.214 59.176 58.100 -0.231 0.000 1.182 258 Y CB -0.545 37.917 38.460 0.003 0.000 0.983 258 Y HN -0.064 nan 8.280 nan 0.000 0.524 259 V N 0.168 120.103 119.914 0.036 0.000 2.307 259 V HA -0.332 3.788 4.120 0.000 0.000 0.245 259 V C 2.335 178.331 176.094 -0.164 0.000 1.045 259 V CA 2.138 64.436 62.300 -0.004 0.000 1.024 259 V CB -0.690 31.168 31.823 0.057 0.000 0.651 259 V HN 0.449 nan 8.190 nan 0.000 0.449 260 Q N -0.027 119.659 119.800 -0.189 0.000 2.096 260 Q HA -0.318 4.022 4.340 0.000 0.000 0.204 260 Q C 1.986 177.872 176.000 -0.190 0.000 0.982 260 Q CA 2.445 58.112 55.803 -0.227 0.000 0.850 260 Q CB -0.228 28.449 28.738 -0.102 0.000 0.901 260 Q HN 0.710 nan 8.270 nan 0.000 0.422 261 D N -0.382 119.830 120.400 -0.312 0.000 2.224 261 D HA -0.132 4.508 4.640 0.000 0.000 0.205 261 D C 1.631 177.860 176.300 -0.118 0.000 0.965 261 D CA 0.800 54.643 54.000 -0.263 0.000 0.852 261 D CB 0.212 40.650 40.800 -0.602 0.000 0.947 261 D HN 0.237 nan 8.370 nan 0.000 0.494 262 E N -0.086 120.043 120.200 -0.119 0.000 2.112 262 E HA -0.061 4.290 4.350 0.000 0.000 0.190 262 E C 2.367 178.894 176.600 -0.122 0.000 0.979 262 E CA 0.332 56.701 56.400 -0.052 0.000 0.814 262 E CB -0.023 29.707 29.700 0.050 0.000 0.762 262 E HN 0.468 nan 8.360 nan 0.000 0.460 263 I N 0.174 120.513 120.570 -0.385 0.000 2.179 263 I HA -0.302 3.868 4.170 0.000 0.000 0.242 263 I C 2.221 178.069 176.117 -0.449 0.000 1.088 263 I CA 1.281 62.155 61.300 -0.710 0.000 1.357 263 I CB -0.400 36.871 38.000 -1.215 0.000 1.051 263 I HN 0.082 nan 8.210 nan 0.000 0.409 264 Y N 1.077 121.186 120.300 -0.319 0.000 2.274 264 Y HA -0.234 4.317 4.550 0.000 0.000 0.290 264 Y C 2.525 178.355 175.900 -0.116 0.000 1.145 264 Y CA 1.227 59.208 58.100 -0.199 0.000 1.203 264 Y CB -0.185 38.171 38.460 -0.174 0.000 0.984 264 Y HN 0.055 nan 8.280 nan 0.000 0.533 265 K N 0.137 120.565 120.400 0.046 0.000 2.152 265 K HA -0.149 4.171 4.320 0.000 0.000 0.206 265 K C 0.808 177.425 176.600 0.028 0.000 1.048 265 K CA 1.362 57.666 56.287 0.030 0.000 0.933 265 K CB -0.084 32.420 32.500 0.008 0.000 0.721 265 K HN 0.268 nan 8.250 nan 0.000 0.447 266 R N 0.157 120.663 120.500 0.009 0.000 2.767 266 R HA 0.136 4.477 4.340 0.000 0.000 0.377 266 R C 0.919 177.260 176.300 0.069 0.000 1.151 266 R CA -0.169 55.959 56.100 0.046 0.000 1.046 266 R CB 0.525 30.861 30.300 0.060 0.000 1.404 266 R HN 0.019 nan 8.270 nan 0.000 0.580 267 K N 0.693 121.117 120.400 0.041 0.000 2.032 267 K HA -0.149 4.171 4.320 0.000 0.000 0.209 267 K C 0.966 177.636 176.600 0.117 0.000 1.048 267 K CA 1.966 58.273 56.287 0.034 0.000 0.927 267 K CB 0.155 32.694 32.500 0.064 0.000 0.712 267 K HN 0.115 nan 8.250 nan 0.000 0.441 268 T N 0.738 115.356 114.554 0.106 0.000 2.737 268 T HA -0.162 4.189 4.350 0.000 0.000 0.265 268 T C 1.682 176.457 174.700 0.125 0.000 1.038 268 T CA 1.557 63.721 62.100 0.107 0.000 1.144 268 T CB -0.223 68.695 68.868 0.082 0.000 0.866 268 T HN 0.431 nan 8.240 nan 0.000 0.434 269 E N -0.048 120.229 120.200 0.128 0.000 2.118 269 E HA -0.164 4.186 4.350 0.000 0.000 0.195 269 E C 1.866 178.567 176.600 0.168 0.000 0.992 269 E CA 1.003 57.483 56.400 0.132 0.000 0.804 269 E CB -0.198 29.579 29.700 0.129 0.000 0.741 269 E HN 0.540 nan 8.360 nan 0.000 0.458 270 F N 0.723 120.706 119.950 0.056 0.000 2.128 270 F HA -0.068 4.459 4.527 0.000 0.000 0.295 270 F C 1.893 177.739 175.800 0.077 0.000 1.100 270 F CA 1.109 59.140 58.000 0.053 0.000 1.260 270 F CB -0.107 38.864 39.000 -0.048 0.000 1.009 270 F HN -0.031 nan 8.300 nan 0.000 0.476 271 L N 0.332 121.678 121.223 0.206 0.000 2.046 271 L HA -0.269 4.071 4.340 0.000 0.000 0.208 271 L C 2.487 179.432 176.870 0.125 0.000 1.077 271 L CA 1.532 56.460 54.840 0.147 0.000 0.747 271 L CB -1.015 41.140 42.059 0.160 0.000 0.896 271 L HN 0.312 nan 8.230 nan 0.000 0.432 272 N N 0.798 119.568 118.700 0.116 0.000 2.061 272 N HA -0.220 4.520 4.740 0.000 0.000 0.193 272 N C 2.012 177.619 175.510 0.163 0.000 1.030 272 N CA 1.566 54.692 53.050 0.126 0.000 0.856 272 N CB -0.071 38.495 38.487 0.130 0.000 1.023 272 N HN 0.290 nan 8.380 nan 0.000 0.424 273 L N -0.353 120.932 121.223 0.103 0.000 2.042 273 L HA -0.190 4.150 4.340 0.000 0.000 0.210 273 L C 2.369 179.295 176.870 0.093 0.000 1.076 273 L CA 1.189 56.074 54.840 0.075 0.000 0.749 273 L CB -0.471 41.553 42.059 -0.059 0.000 0.893 273 L HN 0.163 nan 8.230 nan 0.000 0.432 274 F N 0.603 120.462 119.950 -0.152 0.000 2.206 274 F HA -0.137 4.390 4.527 0.000 0.000 0.298 274 F C 2.338 178.120 175.800 -0.030 0.000 1.090 274 F CA 1.341 59.259 58.000 -0.137 0.000 1.323 274 F CB -0.139 38.722 39.000 -0.231 0.000 1.028 274 F HN 0.120 nan 8.300 nan 0.000 0.492 275 N N 0.065 118.758 118.700 -0.012 0.000 2.278 275 N HA -0.075 4.665 4.740 0.000 0.000 0.181 275 N C 1.301 176.756 175.510 -0.092 0.000 1.023 275 N CA 1.105 54.106 53.050 -0.082 0.000 0.862 275 N CB -0.531 37.975 38.487 0.031 0.000 1.003 275 N HN 0.290 nan 8.380 nan 0.000 0.431 276 N N 0.192 118.872 118.700 -0.034 0.000 2.336 276 N HA -0.007 4.733 4.740 0.000 0.000 0.177 276 N C 1.055 176.428 175.510 -0.229 0.000 1.018 276 N CA 0.564 53.538 53.050 -0.127 0.000 0.878 276 N CB -0.238 38.169 38.487 -0.133 0.000 0.997 276 N HN 0.288 nan 8.380 nan 0.000 0.433 277 Y N 1.563 121.803 120.300 -0.100 0.000 2.490 277 Y HA 0.170 4.720 4.550 0.000 0.000 0.281 277 Y C 0.173 175.985 175.900 -0.147 0.000 1.174 277 Y CA -0.064 57.971 58.100 -0.108 0.000 1.295 277 Y CB 0.158 38.570 38.460 -0.081 0.000 1.062 277 Y HN -0.188 nan 8.280 nan 0.000 0.522 278 K N -0.771 119.579 120.400 -0.084 0.000 3.257 278 K HA -0.229 4.091 4.320 0.000 0.000 0.270 278 K C -0.505 175.984 176.600 -0.184 0.000 0.984 278 K CA 0.376 56.545 56.287 -0.197 0.000 0.739 278 K CB -2.574 29.822 32.500 -0.174 0.000 1.351 278 K HN 0.275 nan 8.250 nan 0.000 0.463 279 C N 1.870 121.086 119.300 -0.141 0.000 2.593 279 C HA 0.103 4.563 4.460 0.000 0.000 0.409 279 C C 1.238 176.238 174.990 0.015 0.000 1.304 279 C CA -0.609 58.372 59.018 -0.060 0.000 2.007 279 C CB 0.184 27.958 27.740 0.057 0.000 2.614 279 C HN 0.299 nan 8.230 nan 0.000 0.585 280 E N 2.219 122.429 120.200 0.017 0.000 2.324 280 E HA 0.170 4.520 4.350 0.000 0.000 0.271 280 E C -0.448 176.394 176.600 0.402 0.000 1.028 280 E CA -0.186 56.348 56.400 0.224 0.000 0.890 280 E CB 0.896 30.769 29.700 0.288 0.000 1.004 280 E HN 0.460 nan 8.360 nan 0.000 0.431 281 L N 4.966 126.429 121.223 0.400 0.000 2.282 281 L HA 0.308 4.648 4.340 0.000 0.000 0.288 281 L C -1.507 175.539 176.870 0.294 0.000 1.033 281 L CA -0.571 54.497 54.840 0.381 0.000 0.807 281 L CB 0.342 42.559 42.059 0.264 0.000 1.209 281 L HN 0.282 nan 8.230 nan 0.000 0.423 282 Y N 5.361 125.923 120.300 0.438 0.000 2.393 282 Y HA 0.676 5.226 4.550 0.000 0.000 0.341 282 Y C -0.301 175.966 175.900 0.611 0.000 0.988 282 Y CA -0.587 57.828 58.100 0.526 0.000 1.078 282 Y CB 1.814 40.538 38.460 0.440 0.000 1.203 282 Y HN 0.419 nan 8.280 nan 0.000 0.453 283 I N 3.189 124.248 120.570 0.814 0.000 2.478 283 I HA 0.464 4.634 4.170 0.000 0.000 0.287 283 I C -1.211 175.149 176.117 0.404 0.000 1.042 283 I CA -0.537 61.084 61.300 0.534 0.000 1.067 283 I CB 1.724 39.892 38.000 0.279 0.000 1.233 283 I HN 0.560 nan 8.210 nan 0.000 0.431 284 C N 5.150 124.623 119.300 0.289 0.000 2.608 284 C HA 0.962 5.422 4.460 0.000 0.000 0.325 284 C C 0.285 175.223 174.990 -0.088 0.000 1.147 284 C CA 0.670 59.665 59.018 -0.039 0.000 1.359 284 C CB 0.469 28.095 27.740 -0.189 0.000 1.912 284 C HN 1.146 nan 8.230 nan 0.000 0.466 285 G N 3.536 112.116 108.800 -0.366 0.000 2.250 285 G HA2 0.111 4.071 3.960 0.000 0.000 0.252 285 G HA3 0.111 4.071 3.960 0.000 0.000 0.252 285 G C -0.720 173.821 174.900 -0.598 0.000 1.325 285 G CA -0.298 44.502 45.100 -0.500 0.000 1.091 285 G HN 1.186 nan 8.290 nan 0.000 0.476 286 H N 1.795 120.659 119.070 -0.343 0.000 3.001 286 H HA 0.123 4.680 4.556 0.000 0.000 0.334 286 H C 1.828 177.071 175.328 -0.142 0.000 1.034 286 H CA 1.182 57.109 56.048 -0.201 0.000 1.420 286 H CB 0.720 30.453 29.762 -0.048 0.000 1.405 286 H HN 0.546 nan 8.280 nan 0.000 0.593 287 K N 2.098 122.104 120.400 -0.656 0.000 2.189 287 K HA -0.209 4.111 4.320 0.000 0.000 0.207 287 K C 2.195 178.650 176.600 -0.240 0.000 1.046 287 K CA 1.955 57.993 56.287 -0.414 0.000 0.928 287 K CB 0.033 32.309 32.500 -0.373 0.000 0.720 287 K HN 0.631 nan 8.250 nan 0.000 0.458 288 S N 0.810 116.408 115.700 -0.170 0.000 2.447 288 S HA -0.111 4.359 4.470 0.000 0.000 0.233 288 S C 1.894 176.552 174.600 0.096 0.000 1.006 288 S CA 1.038 59.300 58.200 0.104 0.000 0.957 288 S CB -0.667 62.724 63.200 0.319 0.000 0.773 288 S HN 0.339 nan 8.310 nan 0.000 0.507 289 I N 0.891 121.496 120.570 0.059 0.000 2.439 289 I HA 0.013 4.183 4.170 0.000 0.000 0.251 289 I C 2.723 178.828 176.117 -0.021 0.000 1.139 289 I CA 0.846 62.169 61.300 0.038 0.000 1.438 289 I CB -0.532 37.498 38.000 0.050 0.000 1.085 289 I HN 0.159 nan 8.210 nan 0.000 0.427 290 R N 1.389 121.827 120.500 -0.104 0.000 2.122 290 R HA -0.238 4.102 4.340 0.000 0.000 0.236 290 R C 2.365 178.522 176.300 -0.238 0.000 1.129 290 R CA 2.444 58.401 56.100 -0.237 0.000 0.925 290 R CB -0.602 29.417 30.300 -0.469 0.000 0.850 290 R HN 0.389 nan 8.270 nan 0.000 0.431 291 Y N 0.066 120.374 120.300 0.014 0.000 2.457 291 Y HA -0.025 4.526 4.550 0.000 0.000 0.292 291 Y C 2.384 178.282 175.900 -0.003 0.000 1.125 291 Y CA 0.823 58.929 58.100 0.010 0.000 1.254 291 Y CB 0.131 38.602 38.460 0.018 0.000 1.012 291 Y HN 0.113 nan 8.280 nan 0.000 0.555 292 K N -0.238 120.232 120.400 0.117 0.000 2.057 292 K HA -0.129 4.192 4.320 0.000 0.000 0.207 292 K C 1.920 178.494 176.600 -0.042 0.000 1.049 292 K CA 1.481 57.806 56.287 0.064 0.000 0.931 292 K CB -0.283 32.256 32.500 0.065 0.000 0.714 292 K HN 0.116 nan 8.250 nan 0.000 0.440 293 V N 1.207 121.068 119.914 -0.089 0.000 2.379 293 V HA -0.207 3.913 4.120 0.000 0.000 0.245 293 V C 2.223 178.205 176.094 -0.188 0.000 1.044 293 V CA 1.267 63.455 62.300 -0.187 0.000 1.036 293 V CB -0.307 31.441 31.823 -0.124 0.000 0.664 293 V HN 0.320 nan 8.190 nan 0.000 0.453 294 M N -0.108 119.428 119.600 -0.108 0.000 2.149 294 M HA -0.167 4.313 4.480 0.000 0.000 0.261 294 M C 1.836 178.028 176.300 -0.180 0.000 1.064 294 M CA 1.527 56.746 55.300 -0.135 0.000 1.102 294 M CB -1.368 31.251 32.600 0.032 0.000 1.369 294 M HN 0.322 nan 8.290 nan 0.000 0.408 295 D N 0.237 120.595 120.400 -0.071 0.000 2.264 295 D HA -0.023 4.617 4.640 0.000 0.000 0.208 295 D C 2.062 178.313 176.300 -0.081 0.000 0.966 295 D CA 0.799 54.780 54.000 -0.032 0.000 0.864 295 D CB -0.152 40.687 40.800 0.065 0.000 0.933 295 D HN 0.384 nan 8.370 nan 0.000 0.499 296 I N 0.050 120.481 120.570 -0.231 0.000 2.353 296 I HA -0.165 4.006 4.170 0.000 0.000 0.248 296 I C 2.084 178.044 176.117 -0.261 0.000 1.119 296 I CA 0.599 61.670 61.300 -0.381 0.000 1.417 296 I CB -0.009 37.562 38.000 -0.716 0.000 1.078 296 I HN -0.047 nan 8.210 nan 0.000 0.421 297 L N 0.404 121.416 121.223 -0.352 0.000 2.376 297 L HA -0.081 4.259 4.340 0.000 0.000 0.219 297 L C 1.119 177.700 176.870 -0.481 0.000 1.133 297 L CA 0.924 55.465 54.840 -0.498 0.000 0.816 297 L CB -0.332 41.146 42.059 -0.967 0.000 0.933 297 L HN 0.126 nan 8.230 nan 0.000 0.449 298 K N 0.437 120.639 120.400 -0.329 0.000 2.994 298 K HA 0.166 4.486 4.320 0.000 0.000 0.231 298 K C -0.035 176.560 176.600 -0.008 0.000 1.174 298 K CA -0.153 56.068 56.287 -0.111 0.000 1.221 298 K CB 0.228 32.702 32.500 -0.043 0.000 1.166 298 K HN 0.253 nan 8.250 nan 0.000 0.453 304 D N 1.494 121.774 120.400 -0.200 0.000 2.342 304 D HA 0.202 4.842 4.640 0.000 0.000 0.284 304 D C 0.820 176.911 176.300 -0.348 0.000 1.198 304 D CA 0.167 54.041 54.000 -0.211 0.000 1.061 304 D CB 0.511 41.251 40.800 -0.099 0.000 1.130 304 D HN 0.259 nan 8.370 nan 0.000 0.541 305 E N -1.114 118.962 120.200 -0.207 0.000 2.251 305 E HA 0.040 4.390 4.350 0.000 0.000 0.194 305 E C 1.443 177.954 176.600 -0.150 0.000 0.964 305 E CA 0.363 56.655 56.400 -0.180 0.000 0.868 305 E CB 0.069 29.704 29.700 -0.108 0.000 0.828 305 E HN 0.383 nan 8.360 nan 0.000 0.481 306 K N 0.710 121.036 120.400 -0.123 0.000 2.404 306 K HA 0.126 4.446 4.320 0.000 0.000 0.194 306 K C 1.718 178.266 176.600 -0.086 0.000 1.023 306 K CA 0.059 56.291 56.287 -0.092 0.000 1.094 306 K CB 0.411 32.866 32.500 -0.075 0.000 0.841 306 K HN -0.085 nan 8.250 nan 0.000 0.523 307 K N 0.680 121.019 120.400 -0.102 0.000 2.186 307 K HA -0.021 4.300 4.320 0.000 0.000 0.202 307 K C 1.497 178.165 176.600 0.113 0.000 1.052 307 K CA 0.850 57.141 56.287 0.006 0.000 0.965 307 K CB 0.219 32.781 32.500 0.103 0.000 0.746 307 K HN -0.011 nan 8.250 nan 0.000 0.457 308 K N 0.994 121.335 120.400 -0.099 0.000 2.283 308 K HA -0.087 4.233 4.320 0.000 0.000 0.202 308 K C 1.624 178.215 176.600 -0.015 0.000 1.048 308 K CA 0.981 57.247 56.287 -0.035 0.000 0.948 308 K CB 0.106 32.520 32.500 -0.142 0.000 0.742 308 K HN 0.048 nan 8.250 nan 0.000 0.458 309 K N 0.375 120.749 120.400 -0.044 0.000 2.365 309 K HA -0.041 4.279 4.320 0.000 0.000 0.199 309 K C 1.530 178.089 176.600 -0.068 0.000 1.045 309 K CA 0.662 56.905 56.287 -0.074 0.000 0.962 309 K CB 0.147 32.612 32.500 -0.058 0.000 0.759 309 K HN 0.081 nan 8.250 nan 0.000 0.469 310 R N 0.610 121.136 120.500 0.044 0.000 2.334 310 R HA 0.119 4.459 4.340 0.000 0.000 0.216 310 R C -0.369 176.106 176.300 0.292 0.000 0.905 310 R CA 0.031 56.229 56.100 0.164 0.000 1.064 310 R CB 0.749 31.107 30.300 0.097 0.000 1.046 310 R HN -0.113 nan 8.270 nan 0.000 0.508 311 V N 2.161 122.151 119.914 0.127 0.000 2.370 311 V HA 0.242 4.362 4.120 0.000 0.000 0.283 311 V C -0.208 175.837 176.094 -0.081 0.000 1.023 311 V CA -0.650 61.740 62.300 0.149 0.000 0.857 311 V CB 1.434 33.374 31.823 0.195 0.000 0.985 311 V HN 0.226 nan 8.190 nan 0.000 0.443 312 H N 3.357 122.416 119.070 -0.018 0.000 2.529 312 H HA 0.665 5.221 4.556 0.000 0.000 0.348 312 H C -1.192 174.398 175.328 0.437 0.000 1.079 312 H CA -0.663 55.435 56.048 0.083 0.000 1.198 312 H CB 2.590 32.140 29.762 -0.353 0.000 1.521 312 H HN 0.401 nan 8.280 nan 0.000 0.514 313 V N 2.662 122.890 119.914 0.524 0.000 2.588 313 V HA 0.145 4.265 4.120 0.000 0.000 0.304 313 V C -0.150 176.024 176.094 0.134 0.000 1.042 313 V CA -0.634 61.861 62.300 0.326 0.000 0.877 313 V CB 2.091 33.988 31.823 0.123 0.000 0.996 313 V HN 0.758 nan 8.190 nan 0.000 0.425 314 E N 3.528 123.585 120.200 -0.237 0.000 2.923 314 E HA 0.479 4.829 4.350 0.000 0.000 0.266 314 E C -0.854 175.603 176.600 -0.238 0.000 1.157 314 E CA -0.302 55.854 56.400 -0.407 0.000 0.795 314 E CB 1.323 30.329 29.700 -1.156 0.000 1.454 314 E HN 0.644 nan 8.360 nan 0.000 0.386 315 V N 0.965 120.801 119.914 -0.130 0.000 2.966 315 V HA 0.911 5.031 4.120 0.000 0.000 0.317 315 V C -0.522 175.539 176.094 -0.056 0.000 1.070 315 V CA -0.475 61.702 62.300 -0.205 0.000 1.008 315 V CB 0.822 32.518 31.823 -0.212 0.000 1.070 315 V HN 0.515 nan 8.190 nan 0.000 0.457 316 Y N 0.000 120.242 120.300 -0.096 0.000 2.660 316 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 316 Y CA 0.000 58.054 58.100 -0.076 0.000 1.940 316 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758