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 3e0x_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXLHYVHVGN KKSPNTLLFV HGSGCNLKIF GELEKYLEDY NCILLDLKGH DATA SEQUENCE GESKGQCPST VYGYIDNVAN FITNSEVTKH QKNITLIGYS XGGAIVLGVA DATA SEQUENCE LKKLPNVRKV VSLSGGARFD KLDKDFXEKI YHNQLDNNYL LECIGGIDNP DATA SEQUENCE LSEKYFETLE KDPDIXINDL IACKLIDLVD NLKNIDIPVK AIVAKDELLT DATA SEQUENCE LVEYSEIIKK EVENSELKIF ETGKHFLLVV NAKGVAEEIK NFI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.665 177.584 0.134 0.000 1.274 0 A CA 0.000 52.096 52.037 0.098 0.000 0.836 0 A CB 0.000 19.055 19.000 0.092 0.000 0.831 3 H N 1.933 121.114 119.070 0.185 0.000 2.815 3 H HA 0.409 4.963 4.556 -0.004 0.000 0.350 3 H C -1.254 174.173 175.328 0.166 0.000 1.080 3 H CA 0.519 56.638 56.048 0.119 0.000 1.433 3 H CB 0.547 30.344 29.762 0.059 0.000 1.432 3 H HN 0.370 nan 8.280 nan 0.000 0.592 4 Y N 2.127 122.049 120.300 -0.630 0.000 2.597 4 Y HA 0.518 5.065 4.550 -0.004 0.000 0.340 4 Y C -1.575 174.033 175.900 -0.487 0.000 1.097 4 Y CA -1.187 56.651 58.100 -0.438 0.000 1.037 4 Y CB 0.391 38.777 38.460 -0.123 0.000 1.305 4 Y HN 0.489 nan 8.280 nan 0.000 0.463 5 V N -0.723 119.149 119.914 -0.070 0.000 2.769 5 V HA 0.601 4.718 4.120 -0.004 0.000 0.312 5 V C -1.283 174.982 176.094 0.285 0.000 1.058 5 V CA -0.584 61.738 62.300 0.037 0.000 0.952 5 V CB 1.727 33.573 31.823 0.039 0.000 1.019 5 V HN 1.099 nan 8.190 nan 0.000 0.445 6 H N 2.553 121.719 119.070 0.160 0.000 2.800 6 H HA 0.755 5.309 4.556 -0.003 0.000 0.322 6 H C -0.818 174.566 175.328 0.094 0.000 0.979 6 H CA -0.461 55.697 56.048 0.182 0.000 1.277 6 H CB 1.842 31.763 29.762 0.265 0.000 1.484 6 H HN 0.964 nan 8.280 nan 0.000 0.512 7 V N 1.838 121.875 119.914 0.205 0.000 3.105 7 V HA 0.922 5.039 4.120 -0.004 0.000 0.311 7 V C 0.650 176.779 176.094 0.058 0.000 1.287 7 V CA 0.013 62.347 62.300 0.057 0.000 1.066 7 V CB 1.086 32.925 31.823 0.027 0.000 1.105 7 V HN 1.006 nan 8.190 nan 0.000 0.462 8 G N 1.291 110.103 108.800 0.021 0.000 2.593 8 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.237 8 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.237 8 G C -0.314 174.584 174.900 -0.003 0.000 1.312 8 G CA 0.378 45.497 45.100 0.031 0.000 0.896 8 G HN 1.812 nan 8.290 nan 0.000 0.574 9 N N 1.081 119.784 118.700 0.004 0.000 2.439 9 N HA 0.279 5.017 4.740 -0.004 0.000 0.243 9 N C 1.328 176.840 175.510 0.003 0.000 1.088 9 N CA 0.084 53.121 53.050 -0.021 0.000 0.940 9 N CB 0.602 39.060 38.487 -0.048 0.000 1.180 9 N HN 0.591 nan 8.380 nan 0.000 0.505 10 K N 1.770 122.144 120.400 -0.043 0.000 2.442 10 K HA 0.002 4.320 4.320 -0.004 0.000 0.198 10 K C 0.618 177.241 176.600 0.038 0.000 1.042 10 K CA 0.699 56.962 56.287 -0.040 0.000 0.958 10 K CB 0.370 32.728 32.500 -0.236 0.000 0.766 10 K HN 0.361 nan 8.250 nan 0.000 0.474 11 K N 0.623 121.031 120.400 0.014 0.000 2.358 11 K HA 0.084 4.402 4.320 -0.004 0.000 0.197 11 K C 0.435 177.047 176.600 0.021 0.000 1.025 11 K CA 0.028 56.327 56.287 0.020 0.000 1.104 11 K CB 0.731 33.231 32.500 0.000 0.000 0.855 11 K HN -0.053 nan 8.250 nan 0.000 0.531 12 S N 2.699 118.414 115.700 0.025 0.000 2.560 12 S HA 0.055 4.523 4.470 -0.004 0.000 0.284 12 S C -1.371 173.262 174.600 0.055 0.000 1.327 12 S CA -0.964 57.249 58.200 0.022 0.000 1.055 12 S CB 0.742 63.956 63.200 0.023 0.000 0.868 12 S HN 0.045 nan 8.310 nan 0.000 0.506 13 P HA 0.041 nan 4.420 nan 0.000 0.233 13 P C -0.309 177.035 177.300 0.074 0.000 1.167 13 P CA 0.418 63.549 63.100 0.051 0.000 0.770 13 P CB -0.046 31.674 31.700 0.034 0.000 0.837 14 N N 0.363 119.138 118.700 0.125 0.000 2.485 14 N HA 0.170 4.908 4.740 -0.004 0.000 0.243 14 N C -0.646 174.965 175.510 0.169 0.000 0.987 14 N CA 0.155 53.303 53.050 0.163 0.000 0.940 14 N CB 0.492 39.182 38.487 0.340 0.000 1.122 14 N HN -0.160 nan 8.380 nan 0.000 0.509 15 T N 3.376 117.981 114.554 0.086 0.000 2.767 15 T HA 0.437 4.785 4.350 -0.004 0.000 0.288 15 T C 0.316 175.024 174.700 0.014 0.000 0.963 15 T CA -0.384 61.761 62.100 0.076 0.000 1.019 15 T CB 0.577 69.472 68.868 0.045 0.000 0.923 15 T HN 0.159 nan 8.240 nan 0.000 0.468 16 L N 4.293 125.534 121.223 0.030 0.000 2.298 16 L HA 0.536 4.874 4.340 -0.004 0.000 0.284 16 L C -0.720 176.087 176.870 -0.104 0.000 1.013 16 L CA -1.066 53.689 54.840 -0.141 0.000 0.824 16 L CB 1.338 43.268 42.059 -0.215 0.000 1.221 16 L HN 0.356 nan 8.230 nan 0.000 0.418 17 L N 4.283 125.390 121.223 -0.194 0.000 2.276 17 L HA 0.522 4.860 4.340 -0.004 0.000 0.286 17 L C -0.948 175.790 176.870 -0.219 0.000 1.024 17 L CA 0.174 54.964 54.840 -0.082 0.000 0.826 17 L CB 0.616 42.652 42.059 -0.038 0.000 1.211 17 L HN 0.206 nan 8.230 nan 0.000 0.422 18 F N 4.756 124.569 119.950 -0.229 0.000 2.410 18 F HA 0.564 5.089 4.527 -0.003 0.000 0.349 18 F C 0.078 175.782 175.800 -0.160 0.000 1.117 18 F CA -0.707 57.051 58.000 -0.403 0.000 1.104 18 F CB 1.569 40.058 39.000 -0.851 0.000 1.122 18 F HN 0.094 nan 8.300 nan 0.000 0.483 19 V N 3.412 123.404 119.914 0.130 0.000 2.407 19 V HA 0.233 4.351 4.120 -0.004 0.000 0.291 19 V C -0.129 176.162 176.094 0.329 0.000 1.018 19 V CA -0.975 61.395 62.300 0.117 0.000 0.842 19 V CB 0.868 32.665 31.823 -0.044 0.000 0.996 19 V HN 0.828 nan 8.190 nan 0.000 0.426 20 H N 2.827 122.110 119.070 0.355 0.000 2.408 20 H HA 0.807 5.361 4.556 -0.003 0.000 0.352 20 H C 0.557 175.889 175.328 0.007 0.000 1.607 20 H CA 0.182 56.358 56.048 0.213 0.000 1.445 20 H CB 0.566 30.369 29.762 0.067 0.000 1.664 20 H HN 0.666 nan 8.280 nan 0.000 0.605 21 G N -1.124 107.794 108.800 0.196 0.000 2.795 21 G HA2 0.370 4.328 3.960 -0.004 0.000 0.267 21 G HA3 0.370 4.328 3.960 -0.004 0.000 0.267 21 G C -0.842 174.063 174.900 0.009 0.000 1.362 21 G CA -0.960 44.090 45.100 -0.084 0.000 1.048 21 G HN 0.700 nan 8.290 nan 0.000 0.547 22 S N -0.505 115.152 115.700 -0.071 0.000 2.544 22 S HA 0.376 4.844 4.470 -0.004 0.000 0.290 22 S C 1.371 176.035 174.600 0.107 0.000 1.276 22 S CA 0.905 59.113 58.200 0.013 0.000 1.075 22 S CB 0.574 63.753 63.200 -0.036 0.000 0.849 22 S HN 1.982 nan 8.310 nan 0.000 0.494 23 G N 1.381 110.296 108.800 0.192 0.000 2.187 23 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.261 23 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.261 23 G C 0.393 175.356 174.900 0.106 0.000 1.000 23 G CA 0.383 45.565 45.100 0.136 0.000 0.718 23 G HN 1.203 nan 8.290 nan 0.000 0.519 24 C N -1.815 117.568 119.300 0.137 0.000 3.327 24 C HA 1.013 5.471 4.460 -0.004 0.000 0.366 24 C C 0.025 174.842 174.990 -0.288 0.000 2.438 24 C CA -0.346 58.670 59.018 -0.004 0.000 1.438 24 C CB 1.358 29.122 27.740 0.041 0.000 2.876 24 C HN 1.224 nan 8.230 nan 0.000 0.483 25 N N -1.366 117.064 118.700 -0.449 0.000 3.344 25 N HA 0.492 5.229 4.740 -0.004 0.000 0.296 25 N C 0.292 175.591 175.510 -0.352 0.000 1.571 25 N CA -0.329 52.254 53.050 -0.778 0.000 0.844 25 N CB 0.191 38.512 38.487 -0.276 0.000 1.718 25 N HN 0.836 nan 8.380 nan 0.000 0.589 26 L N -2.196 118.996 121.223 -0.053 0.000 2.265 26 L HA 0.192 4.530 4.340 -0.004 0.000 0.215 26 L C 1.366 178.319 176.870 0.138 0.000 1.117 26 L CA 1.306 56.273 54.840 0.211 0.000 0.782 26 L CB -0.812 41.392 42.059 0.240 0.000 0.914 26 L HN 0.544 nan 8.230 nan 0.000 0.441 27 K N -0.084 120.344 120.400 0.047 0.000 2.280 27 K HA -0.086 4.232 4.320 -0.004 0.000 0.202 27 K C 1.957 178.607 176.600 0.084 0.000 1.047 27 K CA 1.250 57.579 56.287 0.070 0.000 0.942 27 K CB -0.366 32.156 32.500 0.037 0.000 0.739 27 K HN 0.304 nan 8.250 nan 0.000 0.457 28 I N 0.268 120.789 120.570 -0.081 0.000 2.756 28 I HA -0.182 3.986 4.170 -0.004 0.000 0.262 28 I C 0.785 176.592 176.117 -0.518 0.000 1.225 28 I CA 1.149 62.282 61.300 -0.279 0.000 1.472 28 I CB -0.013 37.756 38.000 -0.385 0.000 1.094 28 I HN -0.009 nan 8.210 nan 0.000 0.454 29 F N -0.088 119.766 119.950 -0.160 0.000 2.692 29 F HA 0.296 4.820 4.527 -0.004 0.000 0.303 29 F C 2.252 177.915 175.800 -0.229 0.000 1.114 29 F CA 0.264 58.126 58.000 -0.230 0.000 1.361 29 F CB -1.040 37.828 39.000 -0.220 0.000 1.063 29 F HN 0.024 nan 8.300 nan 0.000 0.550 30 G N -0.154 108.642 108.800 -0.007 0.000 2.450 30 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.220 30 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.220 30 G C 1.748 176.645 174.900 -0.004 0.000 1.130 30 G CA 0.781 45.941 45.100 0.100 0.000 0.760 30 G HN 0.195 nan 8.290 nan 0.000 0.557 31 E N -0.160 119.896 120.200 -0.239 0.000 2.086 31 E HA 0.026 4.373 4.350 -0.004 0.000 0.190 31 E C 2.477 179.116 176.600 0.065 0.000 0.975 31 E CA 0.164 56.502 56.400 -0.103 0.000 0.813 31 E CB -0.529 29.025 29.700 -0.243 0.000 0.768 31 E HN 0.354 nan 8.360 nan 0.000 0.457 32 L N 2.284 123.515 121.223 0.013 0.000 2.079 32 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 32 L C 2.203 179.175 176.870 0.170 0.000 1.081 32 L CA 2.018 56.947 54.840 0.150 0.000 0.752 32 L CB -0.510 41.656 42.059 0.178 0.000 0.896 32 L HN 0.185 nan 8.230 nan 0.000 0.433 33 E N -1.039 119.170 120.200 0.014 0.000 2.268 33 E HA -0.250 4.097 4.350 -0.004 0.000 0.195 33 E C 1.830 178.413 176.600 -0.028 0.000 0.995 33 E CA 0.998 57.359 56.400 -0.065 0.000 0.836 33 E CB -0.403 29.172 29.700 -0.207 0.000 0.763 33 E HN 0.497 nan 8.360 nan 0.000 0.491 34 K N -0.113 120.232 120.400 -0.092 0.000 2.280 34 K HA -0.125 4.193 4.320 -0.004 0.000 0.202 34 K C 0.622 176.967 176.600 -0.424 0.000 1.047 34 K CA 1.209 57.313 56.287 -0.305 0.000 0.942 34 K CB -0.081 32.115 32.500 -0.507 0.000 0.739 34 K HN 0.319 nan 8.250 nan 0.000 0.457 35 Y N -0.579 119.748 120.300 0.045 0.000 2.507 35 Y HA 0.214 4.762 4.550 -0.004 0.000 0.254 35 Y C 0.857 176.837 175.900 0.133 0.000 1.171 35 Y CA -0.014 58.128 58.100 0.070 0.000 1.238 35 Y CB 0.585 39.076 38.460 0.051 0.000 1.148 35 Y HN -0.119 nan 8.280 nan 0.000 0.525 36 L N -0.549 120.819 121.223 0.242 0.000 3.267 36 L HA 0.237 4.575 4.340 -0.004 0.000 0.289 36 L C 1.043 178.093 176.870 0.300 0.000 1.260 36 L CA 0.170 55.222 54.840 0.354 0.000 1.034 36 L CB 0.447 42.718 42.059 0.353 0.000 1.413 36 L HN 0.130 nan 8.230 nan 0.000 0.594 37 E N 0.335 120.617 120.200 0.137 0.000 2.338 37 E HA -0.153 4.194 4.350 -0.004 0.000 0.197 37 E C 0.580 177.185 176.600 0.009 0.000 1.007 37 E CA 0.701 57.133 56.400 0.055 0.000 0.849 37 E CB 0.206 29.901 29.700 -0.008 0.000 0.774 37 E HN 0.431 nan 8.360 nan 0.000 0.506 38 D N -0.496 119.870 120.400 -0.057 0.000 2.349 38 D HA -0.009 4.629 4.640 -0.004 0.000 0.224 38 D C -0.324 175.687 176.300 -0.481 0.000 1.029 38 D CA 0.634 54.467 54.000 -0.278 0.000 0.879 38 D CB 0.112 40.682 40.800 -0.384 0.000 0.906 38 D HN 0.144 nan 8.370 nan 0.000 0.528 39 Y N 0.012 120.349 120.300 0.062 0.000 2.567 39 Y HA 0.271 4.819 4.550 -0.003 0.000 0.333 39 Y C 0.732 176.688 175.900 0.094 0.000 1.106 39 Y CA -1.451 56.694 58.100 0.075 0.000 1.157 39 Y CB 0.664 39.178 38.460 0.090 0.000 1.277 39 Y HN -0.341 nan 8.280 nan 0.000 0.490 40 N N 0.950 119.815 118.700 0.274 0.000 2.482 40 N HA 0.188 4.926 4.740 -0.004 0.000 0.242 40 N C -1.772 173.910 175.510 0.287 0.000 1.100 40 N CA -0.079 53.118 53.050 0.244 0.000 0.946 40 N CB -0.123 38.492 38.487 0.214 0.000 1.227 40 N HN 0.519 nan 8.380 nan 0.000 0.508 41 C N 4.816 124.304 119.300 0.313 0.000 2.285 41 C HA 0.517 4.975 4.460 -0.004 0.000 0.335 41 C C 0.399 175.571 174.990 0.302 0.000 1.267 41 C CA -0.885 58.340 59.018 0.345 0.000 1.762 41 C CB -1.083 26.796 27.740 0.231 0.000 2.365 41 C HN 0.591 nan 8.230 nan 0.000 0.527 42 I N 4.454 125.182 120.570 0.264 0.000 2.418 42 I HA 0.417 4.585 4.170 -0.004 0.000 0.287 42 I C -0.849 175.375 176.117 0.179 0.000 1.008 42 I CA -0.296 61.092 61.300 0.145 0.000 1.104 42 I CB 1.173 39.165 38.000 -0.014 0.000 1.264 42 I HN 0.372 nan 8.210 nan 0.000 0.438 43 L N 7.211 128.501 121.223 0.111 0.000 2.325 43 L HA 0.537 4.875 4.340 -0.004 0.000 0.281 43 L C -0.416 176.503 176.870 0.082 0.000 1.004 43 L CA -0.150 54.738 54.840 0.080 0.000 0.823 43 L CB 1.375 43.419 42.059 -0.025 0.000 1.236 43 L HN 0.417 nan 8.230 nan 0.000 0.415 44 L N 2.260 123.511 121.223 0.047 0.000 2.343 44 L HA 0.464 4.802 4.340 -0.004 0.000 0.275 44 L C -0.475 176.501 176.870 0.177 0.000 1.056 44 L CA -0.656 54.164 54.840 -0.033 0.000 0.804 44 L CB 1.384 43.290 42.059 -0.254 0.000 1.203 44 L HN 0.509 nan 8.230 nan 0.000 0.440 45 D N 2.921 123.442 120.400 0.202 0.000 2.280 45 D HA 0.371 5.009 4.640 -0.004 0.000 0.236 45 D C -0.056 176.415 176.300 0.285 0.000 1.082 45 D CA -0.265 53.935 54.000 0.335 0.000 0.834 45 D CB 1.569 42.559 40.800 0.317 0.000 1.100 45 D HN 0.216 nan 8.370 nan 0.000 0.486 46 L N 1.552 122.978 121.223 0.338 0.000 2.467 46 L HA 0.080 4.418 4.340 -0.004 0.000 0.270 46 L C 1.220 178.322 176.870 0.387 0.000 1.205 46 L CA -0.126 54.808 54.840 0.156 0.000 0.828 46 L CB 0.352 42.256 42.059 -0.258 0.000 1.101 46 L HN 0.202 nan 8.230 nan 0.000 0.479 47 K N 1.390 122.018 120.400 0.380 0.000 2.530 47 K HA 0.013 4.331 4.320 -0.004 0.000 0.280 47 K C 0.990 177.849 176.600 0.433 0.000 1.004 47 K CA 0.979 57.466 56.287 0.333 0.000 1.071 47 K CB 0.065 32.697 32.500 0.220 0.000 0.876 47 K HN 0.816 nan 8.250 nan 0.000 0.487 48 G N 2.827 111.782 108.800 0.257 0.000 2.179 48 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.260 48 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.260 48 G C -0.543 174.352 174.900 -0.008 0.000 0.977 48 G CA 0.572 45.741 45.100 0.115 0.000 0.641 48 G HN 0.796 nan 8.290 nan 0.000 0.533 49 H N -0.762 118.391 119.070 0.139 0.000 2.621 49 H HA 0.595 5.148 4.556 -0.004 0.000 0.360 49 H C 1.152 176.509 175.328 0.048 0.000 1.163 49 H CA 0.643 56.744 56.048 0.089 0.000 1.194 49 H CB 1.295 31.142 29.762 0.142 0.000 1.649 49 H HN 1.061 nan 8.280 nan 0.000 0.532 50 G N 1.587 110.444 108.800 0.094 0.000 2.660 50 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.321 50 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.321 50 G C 0.758 175.660 174.900 0.003 0.000 1.246 50 G CA 0.741 45.861 45.100 0.034 0.000 1.000 50 G HN 0.640 nan 8.290 nan 0.000 0.550 51 E N 1.008 121.184 120.200 -0.040 0.000 2.479 51 E HA 0.230 4.578 4.350 -0.004 0.000 0.193 51 E C 0.726 177.306 176.600 -0.034 0.000 1.049 51 E CA 0.416 56.713 56.400 -0.172 0.000 0.870 51 E CB 0.390 29.697 29.700 -0.656 0.000 0.944 51 E HN 0.249 nan 8.360 nan 0.000 0.492 52 S N 2.531 118.293 115.700 0.103 0.000 2.400 52 S HA 0.177 4.645 4.470 -0.004 0.000 0.295 52 S C 0.285 174.957 174.600 0.121 0.000 1.113 52 S CA -0.493 57.801 58.200 0.157 0.000 1.064 52 S CB 0.743 64.080 63.200 0.227 0.000 0.990 52 S HN -0.059 nan 8.310 nan 0.000 0.502 53 K N 2.064 122.516 120.400 0.087 0.000 2.168 53 K HA 0.723 5.041 4.320 -0.004 0.000 0.258 53 K C 0.782 177.426 176.600 0.073 0.000 1.010 53 K CA -0.100 56.224 56.287 0.062 0.000 0.929 53 K CB 0.723 33.247 32.500 0.040 0.000 0.998 53 K HN 0.891 nan 8.250 nan 0.000 0.479 54 G N 0.447 109.279 108.800 0.053 0.000 2.392 54 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.677 54 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.677 54 G C -1.369 173.557 174.900 0.043 0.000 1.334 54 G CA -0.936 44.193 45.100 0.050 0.000 0.961 54 G HN 0.501 nan 8.290 nan 0.000 0.616 55 Q N -0.494 119.325 119.800 0.031 0.000 2.311 55 Q HA 0.473 4.810 4.340 -0.004 0.000 0.272 55 Q C 0.613 176.634 176.000 0.035 0.000 1.012 55 Q CA -0.039 55.777 55.803 0.021 0.000 0.891 55 Q CB 0.288 29.032 28.738 0.009 0.000 1.201 55 Q HN 0.852 nan 8.270 nan 0.000 0.391 56 C N 7.924 127.251 119.300 0.044 0.000 2.634 56 C HA 0.229 4.687 4.460 -0.004 0.000 0.418 56 C C -1.848 173.135 174.990 -0.012 0.000 1.373 56 C CA -0.962 58.120 59.018 0.107 0.000 1.756 56 C CB -0.715 27.123 27.740 0.163 0.000 2.589 56 C HN 0.783 nan 8.230 nan 0.000 0.602 57 P HA 0.031 nan 4.420 nan 0.000 0.265 57 P C 0.313 177.464 177.300 -0.249 0.000 1.187 57 P CA 0.611 63.487 63.100 -0.372 0.000 0.766 57 P CB 0.460 31.655 31.700 -0.842 0.000 0.820 58 S N -0.461 115.174 115.700 -0.109 0.000 2.558 58 S HA 0.056 4.524 4.470 -0.004 0.000 0.217 58 S C 0.795 175.420 174.600 0.043 0.000 0.975 58 S CA 0.465 58.665 58.200 0.001 0.000 0.912 58 S CB -0.353 62.856 63.200 0.016 0.000 0.776 58 S HN 0.716 nan 8.310 nan 0.000 0.526 59 T N -2.424 112.132 114.554 0.004 0.000 2.906 59 T HA 0.506 4.854 4.350 -0.004 0.000 0.295 59 T C 1.003 175.763 174.700 0.101 0.000 1.061 59 T CA -0.712 61.444 62.100 0.092 0.000 1.000 59 T CB 1.495 70.462 68.868 0.166 0.000 1.103 59 T HN -0.221 nan 8.240 nan 0.000 0.486 60 V N 1.199 121.171 119.914 0.097 0.000 2.469 60 V HA -0.143 3.975 4.120 -0.004 0.000 0.251 60 V C 2.058 178.146 176.094 -0.009 0.000 1.064 60 V CA 1.690 64.040 62.300 0.082 0.000 1.066 60 V CB -1.292 30.479 31.823 -0.088 0.000 0.667 60 V HN 0.903 nan 8.190 nan 0.000 0.461 61 Y N 1.305 121.655 120.300 0.083 0.000 2.207 61 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 61 Y C 2.549 178.461 175.900 0.020 0.000 1.156 61 Y CA 1.466 59.594 58.100 0.047 0.000 1.182 61 Y CB -1.245 37.231 38.460 0.026 0.000 0.979 61 Y HN 0.268 nan 8.280 nan 0.000 0.521 62 G N -1.069 107.790 108.800 0.098 0.000 2.421 62 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.216 62 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.216 62 G C 1.266 176.132 174.900 -0.056 0.000 1.171 62 G CA 1.050 46.124 45.100 -0.042 0.000 0.775 62 G HN 0.377 nan 8.290 nan 0.000 0.543 63 Y N 0.670 120.998 120.300 0.047 0.000 2.181 63 Y HA 0.002 4.549 4.550 -0.004 0.000 0.288 63 Y C 2.747 178.653 175.900 0.011 0.000 1.146 63 Y CA 0.635 58.743 58.100 0.013 0.000 1.164 63 Y CB -0.452 37.989 38.460 -0.032 0.000 0.982 63 Y HN 0.128 nan 8.280 nan 0.000 0.515 64 I N 0.005 120.677 120.570 0.170 0.000 2.151 64 I HA -0.352 3.815 4.170 -0.004 0.000 0.243 64 I C 1.921 178.104 176.117 0.109 0.000 1.080 64 I CA 1.707 63.074 61.300 0.112 0.000 1.339 64 I CB -0.382 37.676 38.000 0.098 0.000 1.039 64 I HN 0.175 nan 8.210 nan 0.000 0.409 65 D N 0.692 121.158 120.400 0.110 0.000 2.117 65 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 65 D C 1.924 178.279 176.300 0.091 0.000 0.987 65 D CA 1.116 55.170 54.000 0.090 0.000 0.829 65 D CB -0.529 40.315 40.800 0.075 0.000 0.961 65 D HN 0.313 nan 8.370 nan 0.000 0.460 66 N N 0.308 119.068 118.700 0.100 0.000 2.084 66 N HA -0.106 4.632 4.740 -0.004 0.000 0.190 66 N C 2.042 177.640 175.510 0.147 0.000 1.030 66 N CA 0.525 53.648 53.050 0.121 0.000 0.849 66 N CB -0.574 37.993 38.487 0.135 0.000 1.012 66 N HN 0.100 nan 8.380 nan 0.000 0.423 67 V N 1.473 121.463 119.914 0.127 0.000 2.358 67 V HA -0.145 3.972 4.120 -0.004 0.000 0.246 67 V C 2.408 178.589 176.094 0.145 0.000 1.047 67 V CA 1.670 64.039 62.300 0.116 0.000 1.035 67 V CB -1.004 30.850 31.823 0.052 0.000 0.658 67 V HN 0.298 nan 8.190 nan 0.000 0.452 68 A N 0.318 123.201 122.820 0.106 0.000 1.902 68 A HA -0.291 4.027 4.320 -0.004 0.000 0.217 68 A C 2.219 179.851 177.584 0.081 0.000 1.181 68 A CA 2.097 54.183 52.037 0.083 0.000 0.623 68 A CB -0.888 18.150 19.000 0.064 0.000 0.818 68 A HN 0.643 nan 8.150 nan 0.000 0.443 69 N N -1.315 117.441 118.700 0.093 0.000 2.104 69 N HA -0.210 4.528 4.740 -0.004 0.000 0.190 69 N C 1.746 177.302 175.510 0.077 0.000 1.024 69 N CA 1.809 54.904 53.050 0.074 0.000 0.853 69 N CB -0.281 38.258 38.487 0.086 0.000 1.008 69 N HN 0.457 nan 8.380 nan 0.000 0.424 70 F N 1.693 121.643 119.950 0.000 0.000 2.102 70 F HA -0.062 4.463 4.527 -0.004 0.000 0.298 70 F C 2.238 178.001 175.800 -0.062 0.000 1.105 70 F CA 1.156 59.143 58.000 -0.021 0.000 1.239 70 F CB -0.256 38.740 39.000 -0.007 0.000 0.991 70 F HN -0.001 nan 8.300 nan 0.000 0.474 71 I N -0.438 120.207 120.570 0.125 0.000 2.179 71 I HA -0.330 3.838 4.170 -0.004 0.000 0.242 71 I C 2.231 178.276 176.117 -0.120 0.000 1.088 71 I CA 1.877 63.185 61.300 0.014 0.000 1.357 71 I CB -0.823 37.215 38.000 0.062 0.000 1.051 71 I HN 0.131 nan 8.210 nan 0.000 0.409 72 T N 0.211 114.714 114.554 -0.085 0.000 2.821 72 T HA -0.107 4.241 4.350 -0.004 0.000 0.267 72 T C 1.393 175.995 174.700 -0.164 0.000 1.046 72 T CA 1.641 63.680 62.100 -0.102 0.000 1.139 72 T CB -0.275 68.561 68.868 -0.053 0.000 0.871 72 T HN 0.407 nan 8.240 nan 0.000 0.454 73 N N 0.308 118.888 118.700 -0.200 0.000 2.273 73 N HA 0.107 4.845 4.740 -0.004 0.000 0.192 73 N C 0.394 175.722 175.510 -0.303 0.000 1.132 73 N CA -0.142 52.784 53.050 -0.207 0.000 0.887 73 N CB 0.484 38.897 38.487 -0.123 0.000 1.048 73 N HN 0.235 nan 8.380 nan 0.000 0.490 74 S N 0.606 115.992 115.700 -0.523 0.000 2.576 74 S HA 0.111 4.578 4.470 -0.004 0.000 0.276 74 S C 1.083 175.419 174.600 -0.440 0.000 1.339 74 S CA -0.392 57.422 58.200 -0.644 0.000 1.039 74 S CB 1.118 63.450 63.200 -1.447 0.000 0.902 74 S HN 0.024 nan 8.310 nan 0.000 0.516 75 E N 1.410 121.445 120.200 -0.276 0.000 2.204 75 E HA -0.096 4.252 4.350 -0.004 0.000 0.195 75 E C 1.926 178.434 176.600 -0.153 0.000 0.990 75 E CA 1.353 57.663 56.400 -0.150 0.000 0.821 75 E CB -0.592 29.102 29.700 -0.010 0.000 0.750 75 E HN 0.777 nan 8.360 nan 0.000 0.477 76 V N -1.267 118.474 119.914 -0.288 0.000 3.406 76 V HA 0.055 4.172 4.120 -0.004 0.000 0.263 76 V C 1.808 177.745 176.094 -0.263 0.000 1.172 76 V CA 1.517 63.645 62.300 -0.287 0.000 1.140 76 V CB -0.421 31.080 31.823 -0.537 0.000 0.784 76 V HN 0.208 nan 8.190 nan 0.000 0.467 77 T N -1.979 112.386 114.554 -0.316 0.000 2.958 77 T HA 0.139 4.487 4.350 -0.004 0.000 0.256 77 T C 1.649 176.222 174.700 -0.212 0.000 0.983 77 T CA 0.425 62.393 62.100 -0.219 0.000 0.924 77 T CB -0.011 68.737 68.868 -0.200 0.000 1.136 77 T HN 0.620 nan 8.240 nan 0.000 0.506 78 K N 1.105 121.308 120.400 -0.327 0.000 2.209 78 K HA -0.106 4.212 4.320 -0.004 0.000 0.204 78 K C 1.467 177.840 176.600 -0.378 0.000 1.048 78 K CA 1.264 57.317 56.287 -0.390 0.000 0.940 78 K CB -0.463 31.728 32.500 -0.515 0.000 0.729 78 K HN 0.416 nan 8.250 nan 0.000 0.451 79 H N 0.365 119.399 119.070 -0.060 0.000 2.586 79 H HA 0.205 4.759 4.556 -0.003 0.000 0.273 79 H C 0.098 175.411 175.328 -0.026 0.000 0.997 79 H CA -0.102 55.925 56.048 -0.036 0.000 1.177 79 H CB 0.393 30.139 29.762 -0.026 0.000 1.471 79 H HN 0.189 nan 8.280 nan 0.000 0.538 80 Q N 1.356 121.181 119.800 0.042 0.000 2.286 80 Q HA 0.105 4.443 4.340 -0.004 0.000 0.257 80 Q C 0.833 176.842 176.000 0.014 0.000 0.941 80 Q CA -0.126 55.696 55.803 0.031 0.000 0.912 80 Q CB 1.678 30.422 28.738 0.010 0.000 1.192 80 Q HN 0.108 nan 8.270 nan 0.000 0.410 81 K N 1.233 121.645 120.400 0.019 0.000 2.353 81 K HA 0.082 4.400 4.320 -0.004 0.000 0.195 81 K C 0.121 176.720 176.600 -0.002 0.000 1.031 81 K CA 0.061 56.353 56.287 0.008 0.000 1.079 81 K CB 0.443 32.950 32.500 0.012 0.000 0.857 81 K HN 0.350 nan 8.250 nan 0.000 0.535 82 N N 1.147 119.847 118.700 -0.000 0.000 2.750 82 N HA 0.244 4.982 4.740 -0.004 0.000 0.253 82 N C -1.410 174.089 175.510 -0.017 0.000 1.408 82 N CA -0.201 52.842 53.050 -0.012 0.000 0.780 82 N CB 0.134 38.617 38.487 -0.007 0.000 1.191 82 N HN -0.073 nan 8.380 nan 0.000 0.511 83 I N 1.008 121.562 120.570 -0.026 0.000 2.331 83 I HA 0.280 4.447 4.170 -0.004 0.000 0.292 83 I C 0.166 176.251 176.117 -0.054 0.000 0.998 83 I CA -0.380 60.900 61.300 -0.033 0.000 1.267 83 I CB 1.585 39.570 38.000 -0.025 0.000 1.386 83 I HN 0.142 nan 8.210 nan 0.000 0.476 84 T N 7.303 121.807 114.554 -0.082 0.000 2.771 84 T HA 0.508 4.856 4.350 -0.004 0.000 0.281 84 T C -0.060 174.560 174.700 -0.134 0.000 0.982 84 T CA -0.519 61.523 62.100 -0.098 0.000 0.978 84 T CB 0.861 69.653 68.868 -0.127 0.000 0.930 84 T HN 0.274 nan 8.240 nan 0.000 0.447 85 L N 4.214 125.380 121.223 -0.096 0.000 2.292 85 L HA 0.554 4.892 4.340 -0.004 0.000 0.284 85 L C -0.232 176.539 176.870 -0.165 0.000 1.065 85 L CA -0.674 54.090 54.840 -0.126 0.000 0.806 85 L CB 0.761 42.785 42.059 -0.058 0.000 1.175 85 L HN 0.514 nan 8.230 nan 0.000 0.431 86 I N 2.510 122.906 120.570 -0.290 0.000 2.382 86 I HA 0.418 4.586 4.170 -0.004 0.000 0.285 86 I C 0.352 176.411 176.117 -0.097 0.000 1.007 86 I CA -0.220 60.911 61.300 -0.281 0.000 1.142 86 I CB 1.721 39.328 38.000 -0.655 0.000 1.289 86 I HN 0.625 nan 8.210 nan 0.000 0.453 87 G N 5.146 113.972 108.800 0.044 0.000 2.478 87 G HA2 0.455 4.413 3.960 -0.004 0.000 0.317 87 G HA3 0.455 4.413 3.960 -0.004 0.000 0.317 87 G C -1.758 173.303 174.900 0.268 0.000 1.259 87 G CA -0.369 44.818 45.100 0.144 0.000 0.933 87 G HN 0.411 nan 8.290 nan 0.000 0.478 88 Y N 3.654 124.083 120.300 0.215 0.000 2.360 88 Y HA 0.596 5.144 4.550 -0.003 0.000 0.337 88 Y C 0.506 176.451 175.900 0.075 0.000 1.039 88 Y CA -0.172 58.008 58.100 0.134 0.000 1.109 88 Y CB 1.502 40.001 38.460 0.064 0.000 1.201 88 Y HN 1.262 nan 8.280 nan 0.000 0.458 92 G N 1.657 110.494 108.800 0.061 0.000 2.421 92 G HA2 0.135 4.093 3.960 -0.004 0.000 0.216 92 G HA3 0.135 4.093 3.960 -0.004 0.000 0.216 92 G C 1.996 176.937 174.900 0.069 0.000 1.171 92 G CA 2.048 47.203 45.100 0.092 0.000 0.775 92 G HN 1.052 nan 8.290 nan 0.000 0.543 93 A N 0.648 123.530 122.820 0.105 0.000 1.902 93 A HA 0.064 4.381 4.320 -0.004 0.000 0.217 93 A C 2.410 179.995 177.584 0.000 0.000 1.181 93 A CA 1.284 53.355 52.037 0.056 0.000 0.623 93 A CB -0.348 18.735 19.000 0.138 0.000 0.818 93 A HN 0.384 nan 8.150 nan 0.000 0.443 94 I N 0.320 120.886 120.570 -0.008 0.000 2.179 94 I HA -0.244 3.924 4.170 -0.004 0.000 0.242 94 I C 2.510 178.623 176.117 -0.006 0.000 1.088 94 I CA 1.685 62.974 61.300 -0.017 0.000 1.357 94 I CB -0.334 37.637 38.000 -0.048 0.000 1.051 94 I HN 0.348 nan 8.210 nan 0.000 0.409 95 V N -1.079 118.833 119.914 -0.004 0.000 2.667 95 V HA -0.159 3.959 4.120 -0.004 0.000 0.252 95 V C 2.205 178.303 176.094 0.007 0.000 1.065 95 V CA 1.254 63.554 62.300 0.000 0.000 1.083 95 V CB -0.850 30.970 31.823 -0.004 0.000 0.692 95 V HN 0.346 nan 8.190 nan 0.000 0.468 96 L N 1.422 122.647 121.223 0.005 0.000 2.046 96 L HA 0.042 4.380 4.340 -0.004 0.000 0.208 96 L C 2.882 179.756 176.870 0.006 0.000 1.077 96 L CA 1.751 56.593 54.840 0.003 0.000 0.747 96 L CB -1.231 40.822 42.059 -0.010 0.000 0.896 96 L HN 0.482 nan 8.230 nan 0.000 0.432 97 G N -0.466 108.334 108.800 -0.001 0.000 2.422 97 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.218 97 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.218 97 G C 1.578 176.500 174.900 0.038 0.000 1.146 97 G CA 0.849 45.959 45.100 0.016 0.000 0.769 97 G HN 0.197 nan 8.290 nan 0.000 0.547 98 V N 1.588 121.520 119.914 0.031 0.000 2.407 98 V HA -0.119 3.999 4.120 -0.004 0.000 0.248 98 V C 3.312 179.424 176.094 0.030 0.000 1.055 98 V CA 1.785 64.106 62.300 0.035 0.000 1.049 98 V CB -0.852 30.990 31.823 0.031 0.000 0.662 98 V HN 0.463 nan 8.190 nan 0.000 0.455 99 A N -0.070 122.764 122.820 0.024 0.000 1.948 99 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 99 A C 2.166 179.765 177.584 0.026 0.000 1.177 99 A CA 1.871 53.922 52.037 0.023 0.000 0.636 99 A CB -0.573 18.441 19.000 0.023 0.000 0.815 99 A HN 0.541 nan 8.150 nan 0.000 0.449 100 L N -0.911 120.330 121.223 0.031 0.000 2.376 100 L HA -0.072 4.265 4.340 -0.004 0.000 0.219 100 L C 1.992 178.884 176.870 0.037 0.000 1.133 100 L CA 0.622 55.483 54.840 0.036 0.000 0.816 100 L CB -0.194 41.893 42.059 0.047 0.000 0.933 100 L HN 0.203 nan 8.230 nan 0.000 0.449 101 K N 0.233 120.656 120.400 0.038 0.000 2.439 101 K HA -0.035 4.283 4.320 -0.004 0.000 0.197 101 K C 0.328 176.942 176.600 0.023 0.000 1.041 101 K CA 0.189 56.496 56.287 0.034 0.000 0.970 101 K CB 0.056 32.579 32.500 0.038 0.000 0.773 101 K HN 0.103 nan 8.250 nan 0.000 0.479 102 K N 0.619 121.031 120.400 0.020 0.000 3.096 102 K HA -0.174 4.144 4.320 -0.004 0.000 0.266 102 K C -0.211 176.395 176.600 0.009 0.000 1.043 102 K CA 0.455 56.750 56.287 0.013 0.000 0.758 102 K CB -2.605 29.902 32.500 0.012 0.000 1.260 102 K HN 0.262 nan 8.250 nan 0.000 0.481 103 L N 1.489 122.717 121.223 0.008 0.000 2.453 103 L HA 0.015 4.352 4.340 -0.004 0.000 0.272 103 L C -0.143 176.725 176.870 -0.003 0.000 1.182 103 L CA -1.271 53.571 54.840 0.002 0.000 0.858 103 L CB 0.099 42.160 42.059 0.003 0.000 1.120 103 L HN -0.006 nan 8.230 nan 0.000 0.474 104 P HA -0.136 nan 4.420 nan 0.000 0.220 104 P C 0.508 177.802 177.300 -0.010 0.000 1.148 104 P CA 1.229 64.325 63.100 -0.007 0.000 0.803 104 P CB 0.016 31.712 31.700 -0.008 0.000 0.782 105 N N -0.608 118.084 118.700 -0.013 0.000 2.353 105 N HA 0.014 4.752 4.740 -0.004 0.000 0.185 105 N C 0.168 175.668 175.510 -0.017 0.000 1.098 105 N CA 0.042 53.082 53.050 -0.016 0.000 0.872 105 N CB -0.688 37.787 38.487 -0.021 0.000 0.970 105 N HN -0.024 nan 8.380 nan 0.000 0.467 106 V N 2.438 122.344 119.914 -0.013 0.000 2.389 106 V HA 0.216 4.334 4.120 -0.004 0.000 0.264 106 V C 0.966 177.050 176.094 -0.017 0.000 1.049 106 V CA -0.397 61.895 62.300 -0.013 0.000 0.932 106 V CB 1.081 32.902 31.823 -0.004 0.000 1.011 106 V HN 0.160 nan 8.190 nan 0.000 0.475 107 R N 3.062 123.544 120.500 -0.030 0.000 2.254 107 R HA 0.346 4.684 4.340 -0.004 0.000 0.193 107 R C 0.253 176.522 176.300 -0.052 0.000 0.929 107 R CA 0.347 56.422 56.100 -0.043 0.000 1.038 107 R CB 0.426 30.690 30.300 -0.059 0.000 1.009 107 R HN 0.540 nan 8.270 nan 0.000 0.512 108 K N -0.155 120.221 120.400 -0.041 0.000 2.556 108 K HA 0.509 4.827 4.320 -0.004 0.000 0.274 108 K C -1.417 175.229 176.600 0.075 0.000 0.966 108 K CA -0.683 55.606 56.287 0.004 0.000 0.865 108 K CB 3.156 35.568 32.500 -0.148 0.000 1.444 108 K HN -0.286 nan 8.250 nan 0.000 0.433 109 V N 1.441 121.464 119.914 0.181 0.000 2.841 109 V HA 0.430 4.548 4.120 -0.004 0.000 0.310 109 V C -1.096 175.070 176.094 0.120 0.000 1.090 109 V CA -0.881 61.484 62.300 0.109 0.000 0.930 109 V CB 2.221 34.076 31.823 0.055 0.000 1.014 109 V HN 0.478 nan 8.190 nan 0.000 0.425 110 V N 2.719 122.651 119.914 0.030 0.000 2.448 110 V HA 0.538 4.656 4.120 -0.004 0.000 0.295 110 V C 0.049 176.130 176.094 -0.021 0.000 1.025 110 V CA -0.385 61.882 62.300 -0.054 0.000 0.859 110 V CB 2.016 33.801 31.823 -0.062 0.000 0.988 110 V HN 0.858 nan 8.190 nan 0.000 0.431 111 S N 5.320 121.008 115.700 -0.019 0.000 2.448 111 S HA 0.594 5.062 4.470 -0.004 0.000 0.320 111 S C -0.906 173.741 174.600 0.078 0.000 1.071 111 S CA -0.487 57.739 58.200 0.043 0.000 1.113 111 S CB 0.560 63.784 63.200 0.039 0.000 0.972 111 S HN 0.590 nan 8.310 nan 0.000 0.465 112 L N 5.413 126.724 121.223 0.146 0.000 2.276 112 L HA 0.537 4.875 4.340 -0.004 0.000 0.286 112 L C 0.258 177.294 176.870 0.277 0.000 1.024 112 L CA 0.684 55.640 54.840 0.194 0.000 0.826 112 L CB 0.595 42.787 42.059 0.221 0.000 1.211 112 L HN 0.814 nan 8.230 nan 0.000 0.422 113 S N 2.898 118.745 115.700 0.244 0.000 3.628 113 S HA -0.115 4.353 4.470 -0.004 0.000 0.373 113 S C 0.442 175.230 174.600 0.313 0.000 0.968 113 S CA 0.846 59.223 58.200 0.295 0.000 1.215 113 S CB -1.900 61.486 63.200 0.311 0.000 0.912 113 S HN 1.230 nan 8.310 nan 0.000 0.495 114 G N -0.472 108.504 108.800 0.295 0.000 3.259 114 G HA2 0.952 4.910 3.960 -0.004 0.000 0.178 114 G HA3 0.952 4.910 3.960 -0.004 0.000 0.178 114 G C -0.071 175.073 174.900 0.407 0.000 1.129 114 G CA 0.072 45.383 45.100 0.352 0.000 0.816 114 G HN 1.384 nan 8.290 nan 0.000 0.634 115 G N -3.104 105.823 108.800 0.212 0.000 2.328 115 G HA2 0.570 4.528 3.960 -0.004 0.000 0.299 115 G HA3 0.570 4.528 3.960 -0.004 0.000 0.299 115 G C -0.090 174.568 174.900 -0.404 0.000 1.435 115 G CA 0.407 45.376 45.100 -0.219 0.000 0.865 115 G HN 1.527 nan 8.290 nan 0.000 0.601 116 A N -0.527 122.009 122.820 -0.473 0.000 2.303 116 A HA 0.730 5.047 4.320 -0.004 0.000 0.217 116 A C 0.970 178.254 177.584 -0.499 0.000 1.205 116 A CA 1.233 53.053 52.037 -0.362 0.000 0.875 116 A CB 0.111 18.992 19.000 -0.199 0.000 0.910 116 A HN 0.891 nan 8.150 nan 0.000 0.501 117 R N -1.637 118.311 120.500 -0.919 0.000 2.634 117 R HA 0.448 4.786 4.340 -0.004 0.000 0.263 117 R C -2.071 173.402 176.300 -1.379 0.000 1.060 117 R CA -0.565 55.069 56.100 -0.777 0.000 0.898 117 R CB 0.664 30.725 30.300 -0.397 0.000 1.253 117 R HN 0.080 nan 8.270 nan 0.000 0.461 118 F N 3.626 123.303 119.950 -0.454 0.000 2.564 118 F HA 0.186 4.711 4.527 -0.003 0.000 0.329 118 F C 0.848 176.555 175.800 -0.155 0.000 1.458 118 F CA -0.727 56.937 58.000 -0.560 0.000 1.117 118 F CB 1.102 39.954 39.000 -0.246 0.000 1.383 118 F HN 0.547 nan 8.300 nan 0.000 0.571 119 D N -0.495 119.888 120.400 -0.028 0.000 2.363 119 D HA -0.089 4.549 4.640 -0.004 0.000 0.220 119 D C 0.876 177.290 176.300 0.190 0.000 0.994 119 D CA 0.591 54.650 54.000 0.100 0.000 0.890 119 D CB 0.184 41.019 40.800 0.058 0.000 0.906 119 D HN 0.376 nan 8.370 nan 0.000 0.530 120 K N 0.307 120.901 120.400 0.322 0.000 2.414 120 K HA 0.244 4.562 4.320 -0.004 0.000 0.204 120 K C 0.378 177.126 176.600 0.246 0.000 1.026 120 K CA -0.380 56.062 56.287 0.259 0.000 1.108 120 K CB 0.907 33.543 32.500 0.226 0.000 0.855 120 K HN 0.064 nan 8.250 nan 0.000 0.517 121 L N 2.438 123.827 121.223 0.277 0.000 2.615 121 L HA -0.105 4.233 4.340 -0.004 0.000 0.284 121 L C 0.462 177.430 176.870 0.163 0.000 1.237 121 L CA 0.143 55.124 54.840 0.235 0.000 0.905 121 L CB -0.096 42.093 42.059 0.217 0.000 1.149 121 L HN 0.219 nan 8.230 nan 0.000 0.499 122 D N 2.704 123.184 120.400 0.133 0.000 2.586 122 D HA -0.075 4.563 4.640 -0.004 0.000 0.234 122 D C 0.977 177.298 176.300 0.036 0.000 1.132 122 D CA 0.426 54.443 54.000 0.029 0.000 0.860 122 D CB 0.777 41.465 40.800 -0.188 0.000 1.159 122 D HN 0.386 nan 8.370 nan 0.000 0.490 123 K N 2.429 122.846 120.400 0.027 0.000 2.097 123 K HA -0.117 4.201 4.320 -0.004 0.000 0.205 123 K C 1.144 177.747 176.600 0.005 0.000 1.050 123 K CA 1.042 57.350 56.287 0.034 0.000 0.938 123 K CB 0.097 32.624 32.500 0.045 0.000 0.718 123 K HN 0.505 nan 8.250 nan 0.000 0.442 124 D N 0.427 120.814 120.400 -0.021 0.000 2.117 124 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 124 D C 0.862 177.135 176.300 -0.045 0.000 0.982 124 D CA 0.592 54.571 54.000 -0.035 0.000 0.828 124 D CB -0.291 40.480 40.800 -0.048 0.000 0.967 124 D HN -0.037 nan 8.370 nan 0.000 0.464 128 K N 1.273 121.615 120.400 -0.097 0.000 2.057 128 K HA -0.033 4.285 4.320 -0.004 0.000 0.207 128 K C 1.806 178.329 176.600 -0.128 0.000 1.049 128 K CA 1.607 57.841 56.287 -0.089 0.000 0.931 128 K CB -0.081 32.345 32.500 -0.123 0.000 0.714 128 K HN 0.161 nan 8.250 nan 0.000 0.440 129 I N 0.544 120.894 120.570 -0.367 0.000 2.163 129 I HA -0.274 3.893 4.170 -0.004 0.000 0.243 129 I C 2.105 178.115 176.117 -0.178 0.000 1.085 129 I CA 1.731 62.802 61.300 -0.382 0.000 1.347 129 I CB -1.081 36.537 38.000 -0.637 0.000 1.044 129 I HN 0.148 nan 8.210 nan 0.000 0.408 130 Y N 0.391 120.652 120.300 -0.064 0.000 2.403 130 Y HA -0.151 4.397 4.550 -0.004 0.000 0.291 130 Y C 2.385 178.186 175.900 -0.165 0.000 1.143 130 Y CA 0.726 58.774 58.100 -0.087 0.000 1.257 130 Y CB -0.966 37.451 38.460 -0.071 0.000 0.984 130 Y HN 0.345 nan 8.280 nan 0.000 0.550 131 H N -0.390 118.721 119.070 0.069 0.000 2.519 131 H HA 0.097 4.651 4.556 -0.003 0.000 0.289 131 H C 0.491 175.818 175.328 -0.001 0.000 1.040 131 H CA 0.043 56.109 56.048 0.030 0.000 1.165 131 H CB -0.115 29.657 29.762 0.016 0.000 1.462 131 H HN 0.332 nan 8.280 nan 0.000 0.555 132 N N 1.552 120.282 118.700 0.051 0.000 2.776 132 N HA -0.151 4.586 4.740 -0.004 0.000 0.249 132 N C -0.961 174.554 175.510 0.007 0.000 1.111 132 N CA 0.333 53.391 53.050 0.013 0.000 0.711 132 N CB -0.300 38.196 38.487 0.014 0.000 1.065 132 N HN 0.408 nan 8.380 nan 0.000 0.556 133 Q N 0.793 120.589 119.800 -0.007 0.000 2.340 133 Q HA 0.444 4.782 4.340 -0.004 0.000 0.268 133 Q C -0.459 175.507 176.000 -0.057 0.000 1.031 133 Q CA -0.587 55.207 55.803 -0.014 0.000 0.804 133 Q CB 2.197 30.936 28.738 0.003 0.000 1.286 133 Q HN 0.303 nan 8.270 nan 0.000 0.448 134 L N 2.970 124.183 121.223 -0.016 0.000 2.280 134 L HA 0.335 4.672 4.340 -0.004 0.000 0.287 134 L C -0.533 176.404 176.870 0.112 0.000 1.023 134 L CA -0.302 54.547 54.840 0.015 0.000 0.819 134 L CB 1.081 43.162 42.059 0.036 0.000 1.212 134 L HN 0.402 nan 8.230 nan 0.000 0.420 135 D N 3.052 123.585 120.400 0.222 0.000 2.402 135 D HA 0.003 4.640 4.640 -0.004 0.000 0.235 135 D C 0.891 177.374 176.300 0.306 0.000 1.226 135 D CA 0.248 54.417 54.000 0.281 0.000 0.918 135 D CB 0.449 41.480 40.800 0.385 0.000 1.043 135 D HN 0.639 nan 8.370 nan 0.000 0.506 136 N N 3.549 122.369 118.700 0.200 0.000 2.244 136 N HA -0.192 4.546 4.740 -0.004 0.000 0.183 136 N C 1.402 176.988 175.510 0.127 0.000 1.016 136 N CA 0.941 54.106 53.050 0.192 0.000 0.866 136 N CB -0.023 38.564 38.487 0.167 0.000 0.980 136 N HN 0.408 nan 8.380 nan 0.000 0.430 137 N N -0.887 117.875 118.700 0.103 0.000 2.069 137 N HA -0.223 4.515 4.740 -0.004 0.000 0.191 137 N C 1.672 177.195 175.510 0.021 0.000 1.031 137 N CA 1.293 54.370 53.050 0.045 0.000 0.852 137 N CB -0.404 38.117 38.487 0.057 0.000 1.018 137 N HN 0.346 nan 8.380 nan 0.000 0.423 138 Y N 0.142 120.405 120.300 -0.061 0.000 2.200 138 Y HA -0.055 4.493 4.550 -0.004 0.000 0.290 138 Y C 2.043 177.790 175.900 -0.255 0.000 1.137 138 Y CA 1.066 59.049 58.100 -0.195 0.000 1.163 138 Y CB -0.623 37.654 38.460 -0.305 0.000 0.988 138 Y HN 0.168 nan 8.280 nan 0.000 0.518 139 L N 0.158 121.309 121.223 -0.120 0.000 2.012 139 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 139 L C 2.203 178.933 176.870 -0.232 0.000 1.073 139 L CA 1.805 56.578 54.840 -0.112 0.000 0.748 139 L CB -1.039 41.139 42.059 0.200 0.000 0.891 139 L HN 0.347 nan 8.230 nan 0.000 0.431 140 L N -0.770 120.295 121.223 -0.264 0.000 2.046 140 L HA -0.247 4.091 4.340 -0.004 0.000 0.208 140 L C 2.592 179.219 176.870 -0.405 0.000 1.077 140 L CA 1.738 56.290 54.840 -0.479 0.000 0.747 140 L CB -0.552 41.268 42.059 -0.398 0.000 0.896 140 L HN 0.436 nan 8.230 nan 0.000 0.432 141 E N -0.425 119.562 120.200 -0.355 0.000 2.085 141 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 141 E C 2.306 178.667 176.600 -0.399 0.000 0.994 141 E CA 1.750 57.941 56.400 -0.348 0.000 0.801 141 E CB -0.020 29.474 29.700 -0.343 0.000 0.743 141 E HN 0.562 nan 8.360 nan 0.000 0.453 142 C N 0.417 119.396 119.300 -0.535 0.000 2.422 142 C HA -0.092 4.366 4.460 -0.004 0.000 0.279 142 C C 2.535 177.387 174.990 -0.231 0.000 1.305 142 C CA 0.687 59.443 59.018 -0.437 0.000 1.757 142 C CB -1.020 26.401 27.740 -0.531 0.000 1.962 142 C HN 0.623 nan 8.230 nan 0.000 0.499 143 I N -1.049 119.343 120.570 -0.297 0.000 3.578 143 I HA 0.357 4.524 4.170 -0.004 0.000 0.295 143 I C 1.378 177.346 176.117 -0.249 0.000 1.280 143 I CA 1.137 62.242 61.300 -0.324 0.000 1.347 143 I CB -0.531 36.947 38.000 -0.871 0.000 1.051 143 I HN 0.243 nan 8.210 nan 0.000 0.460 144 G N 0.572 109.231 108.800 -0.235 0.000 2.130 144 G HA2 0.117 4.075 3.960 -0.004 0.000 0.216 144 G HA3 0.117 4.075 3.960 -0.004 0.000 0.216 144 G C 0.717 175.509 174.900 -0.180 0.000 0.999 144 G CA -0.197 44.808 45.100 -0.159 0.000 0.686 144 G HN 1.528 nan 8.290 nan 0.000 0.515 145 G N -0.967 107.667 108.800 -0.276 0.000 2.796 145 G HA2 0.152 4.110 3.960 -0.004 0.000 0.226 145 G HA3 0.152 4.110 3.960 -0.004 0.000 0.226 145 G C 0.415 175.169 174.900 -0.244 0.000 1.381 145 G CA 0.311 45.251 45.100 -0.267 0.000 0.867 145 G HN 1.883 nan 8.290 nan 0.000 0.552 146 I N -3.687 116.768 120.570 -0.191 0.000 3.856 146 I HA 0.439 4.607 4.170 -0.004 0.000 0.330 146 I C 1.037 177.130 176.117 -0.040 0.000 1.546 146 I CA 0.214 61.448 61.300 -0.110 0.000 1.132 146 I CB 0.933 38.861 38.000 -0.121 0.000 1.157 146 I HN 0.289 nan 8.210 nan 0.000 0.440 147 D N 1.683 122.057 120.400 -0.043 0.000 2.133 147 D HA -0.184 4.454 4.640 -0.004 0.000 0.195 147 D C 0.900 177.203 176.300 0.004 0.000 0.997 147 D CA 1.291 55.279 54.000 -0.019 0.000 0.840 147 D CB -0.137 40.649 40.800 -0.025 0.000 0.947 147 D HN 0.451 nan 8.370 nan 0.000 0.452 148 N N 0.444 119.155 118.700 0.018 0.000 2.452 148 N HA -0.019 4.719 4.740 -0.004 0.000 0.266 148 N C -1.942 173.606 175.510 0.062 0.000 1.209 148 N CA -1.194 51.880 53.050 0.040 0.000 0.929 148 N CB 1.600 40.119 38.487 0.053 0.000 1.063 148 N HN -0.127 nan 8.380 nan 0.000 0.472 149 P HA -0.140 nan 4.420 nan 0.000 0.217 149 P C 1.446 178.805 177.300 0.098 0.000 1.148 149 P CA 1.100 64.236 63.100 0.060 0.000 0.834 149 P CB 0.315 32.041 31.700 0.043 0.000 0.783 150 L N -1.416 119.882 121.223 0.125 0.000 2.056 150 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 150 L C 2.384 179.440 176.870 0.311 0.000 1.078 150 L CA 1.476 56.445 54.840 0.215 0.000 0.749 150 L CB -0.978 41.182 42.059 0.168 0.000 0.901 150 L HN -0.020 nan 8.230 nan 0.000 0.433 151 S N -0.558 115.305 115.700 0.272 0.000 2.368 151 S HA -0.245 4.223 4.470 -0.004 0.000 0.225 151 S C 1.864 176.693 174.600 0.382 0.000 1.030 151 S CA 1.461 59.923 58.200 0.437 0.000 0.999 151 S CB -0.210 63.169 63.200 0.298 0.000 0.844 151 S HN 0.429 nan 8.310 nan 0.000 0.459 152 E N 1.370 121.691 120.200 0.201 0.000 2.058 152 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 152 E C 2.123 178.828 176.600 0.174 0.000 0.997 152 E CA 1.267 57.761 56.400 0.156 0.000 0.801 152 E CB -0.098 29.650 29.700 0.079 0.000 0.746 152 E HN 0.440 nan 8.360 nan 0.000 0.450 153 K N -0.556 119.910 120.400 0.109 0.000 2.002 153 K HA -0.185 4.132 4.320 -0.004 0.000 0.209 153 K C 1.975 178.511 176.600 -0.105 0.000 1.048 153 K CA 1.618 57.870 56.287 -0.058 0.000 0.930 153 K CB -0.241 32.141 32.500 -0.196 0.000 0.714 153 K HN 0.188 nan 8.250 nan 0.000 0.438 154 Y N -0.596 119.792 120.300 0.145 0.000 2.373 154 Y HA -0.108 4.440 4.550 -0.004 0.000 0.293 154 Y C 1.963 178.067 175.900 0.340 0.000 1.129 154 Y CA 0.859 59.030 58.100 0.118 0.000 1.226 154 Y CB -0.200 38.170 38.460 -0.149 0.000 1.000 154 Y HN 0.107 nan 8.280 nan 0.000 0.549 155 F N 1.237 121.459 119.950 0.453 0.000 2.216 155 F HA -0.164 4.361 4.527 -0.004 0.000 0.300 155 F C 1.972 177.860 175.800 0.147 0.000 1.085 155 F CA 1.309 59.490 58.000 0.302 0.000 1.326 155 F CB 0.008 39.071 39.000 0.105 0.000 1.027 155 F HN -0.040 nan 8.300 nan 0.000 0.497 156 E N -0.510 119.777 120.200 0.145 0.000 2.418 156 E HA -0.116 4.231 4.350 -0.004 0.000 0.197 156 E C 2.222 178.792 176.600 -0.051 0.000 1.026 156 E CA 1.277 57.680 56.400 0.006 0.000 0.862 156 E CB -0.819 28.893 29.700 0.019 0.000 0.799 156 E HN 0.526 nan 8.360 nan 0.000 0.518 157 T N -1.660 112.878 114.554 -0.026 0.000 3.113 157 T HA 0.039 4.387 4.350 -0.004 0.000 0.256 157 T C 0.942 175.612 174.700 -0.050 0.000 1.131 157 T CA -0.288 61.789 62.100 -0.037 0.000 1.074 157 T CB -0.065 68.800 68.868 -0.005 0.000 0.944 157 T HN -0.159 nan 8.240 nan 0.000 0.516 158 L N 2.630 123.795 121.223 -0.095 0.000 2.506 158 L HA 0.185 4.523 4.340 -0.004 0.000 0.281 158 L C 0.733 177.538 176.870 -0.107 0.000 1.228 158 L CA 0.301 55.066 54.840 -0.125 0.000 0.850 158 L CB 0.070 41.956 42.059 -0.288 0.000 1.110 158 L HN 0.262 nan 8.230 nan 0.000 0.496 159 E N 2.799 122.956 120.200 -0.072 0.000 2.502 159 E HA -0.079 4.269 4.350 -0.004 0.000 0.261 159 E C 0.638 177.194 176.600 -0.074 0.000 0.974 159 E CA 0.292 56.653 56.400 -0.064 0.000 0.936 159 E CB 0.363 30.029 29.700 -0.057 0.000 0.926 159 E HN 0.417 nan 8.360 nan 0.000 0.459 160 K N 1.064 121.426 120.400 -0.063 0.000 2.305 160 K HA -0.059 4.259 4.320 -0.004 0.000 0.199 160 K C 0.411 176.984 176.600 -0.044 0.000 1.047 160 K CA 0.195 56.449 56.287 -0.055 0.000 0.976 160 K CB 0.246 32.719 32.500 -0.045 0.000 0.765 160 K HN 0.332 nan 8.250 nan 0.000 0.474 161 D N 1.746 122.119 120.400 -0.046 0.000 2.336 161 D HA 0.024 4.662 4.640 -0.004 0.000 0.249 161 D C -1.694 174.584 176.300 -0.036 0.000 1.213 161 D CA -2.308 51.670 54.000 -0.038 0.000 0.870 161 D CB 1.346 42.121 40.800 -0.042 0.000 1.076 161 D HN -0.078 nan 8.370 nan 0.000 0.483 162 P HA -0.078 nan 4.420 nan 0.000 0.225 162 P C 0.564 177.854 177.300 -0.017 0.000 1.148 162 P CA 0.438 63.528 63.100 -0.016 0.000 0.779 162 P CB 0.479 32.175 31.700 -0.006 0.000 0.780 163 D N -0.087 120.301 120.400 -0.021 0.000 2.218 163 D HA -0.032 4.606 4.640 -0.004 0.000 0.204 163 D C 1.370 177.658 176.300 -0.019 0.000 0.976 163 D CA 0.601 54.590 54.000 -0.018 0.000 0.853 163 D CB -0.222 40.568 40.800 -0.017 0.000 0.939 163 D HN 0.265 nan 8.370 nan 0.000 0.481 167 N N 1.942 120.660 118.700 0.031 0.000 2.036 167 N HA -0.243 4.494 4.740 -0.004 0.000 0.195 167 N C 1.257 176.831 175.510 0.106 0.000 1.037 167 N CA 2.645 55.736 53.050 0.070 0.000 0.855 167 N CB 0.077 38.614 38.487 0.082 0.000 1.033 167 N HN 0.273 nan 8.380 nan 0.000 0.423 168 D N -0.173 120.300 120.400 0.121 0.000 2.144 168 D HA -0.073 4.565 4.640 -0.004 0.000 0.200 168 D C 2.001 178.327 176.300 0.043 0.000 0.978 168 D CA 0.627 54.705 54.000 0.130 0.000 0.833 168 D CB -0.257 40.625 40.800 0.138 0.000 0.961 168 D HN 0.357 nan 8.370 nan 0.000 0.470 169 L N 0.396 121.623 121.223 0.007 0.000 2.093 169 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 169 L C 2.451 179.305 176.870 -0.026 0.000 1.085 169 L CA 0.613 55.430 54.840 -0.039 0.000 0.755 169 L CB -0.220 41.798 42.059 -0.068 0.000 0.904 169 L HN 0.009 nan 8.230 nan 0.000 0.435 170 I N -0.193 120.382 120.570 0.008 0.000 2.226 170 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 170 I C 2.800 178.980 176.117 0.106 0.000 1.100 170 I CA 1.108 62.459 61.300 0.084 0.000 1.374 170 I CB -0.454 37.622 38.000 0.127 0.000 1.057 170 I HN 0.196 nan 8.210 nan 0.000 0.413 171 A N -0.041 122.840 122.820 0.102 0.000 1.908 171 A HA -0.250 4.067 4.320 -0.004 0.000 0.218 171 A C 2.436 180.080 177.584 0.101 0.000 1.181 171 A CA 1.944 54.054 52.037 0.121 0.000 0.627 171 A CB -1.234 17.874 19.000 0.181 0.000 0.818 171 A HN 0.550 nan 8.150 nan 0.000 0.445 172 C N -1.040 118.288 119.300 0.047 0.000 2.440 172 C HA -0.020 4.437 4.460 -0.004 0.000 0.278 172 C C 2.659 177.750 174.990 0.168 0.000 1.295 172 C CA 1.466 60.502 59.018 0.029 0.000 1.738 172 C CB -0.839 26.718 27.740 -0.304 0.000 1.987 172 C HN 0.714 nan 8.230 nan 0.000 0.492 173 K N 0.832 121.303 120.400 0.118 0.000 2.217 173 K HA 0.033 4.351 4.320 -0.004 0.000 0.202 173 K C 1.635 178.326 176.600 0.152 0.000 1.051 173 K CA 1.268 57.648 56.287 0.154 0.000 0.952 173 K CB -0.308 32.286 32.500 0.156 0.000 0.736 173 K HN 0.471 nan 8.250 nan 0.000 0.453 174 L N 0.022 121.329 121.223 0.140 0.000 2.270 174 L HA 0.135 4.473 4.340 -0.004 0.000 0.210 174 L C 0.747 177.686 176.870 0.114 0.000 1.104 174 L CA -0.422 54.492 54.840 0.124 0.000 0.804 174 L CB -0.168 41.966 42.059 0.124 0.000 0.937 174 L HN 0.138 nan 8.230 nan 0.000 0.450 175 I N 0.697 121.329 120.570 0.104 0.000 2.634 175 I HA 0.042 4.210 4.170 -0.004 0.000 0.284 175 I C -0.325 175.795 176.117 0.006 0.000 1.124 175 I CA 0.379 61.701 61.300 0.038 0.000 1.417 175 I CB 0.406 38.402 38.000 -0.006 0.000 1.396 175 I HN -0.025 nan 8.210 nan 0.000 0.571 176 D N 6.682 127.086 120.400 0.007 0.000 2.319 176 D HA 0.201 4.839 4.640 -0.004 0.000 0.237 176 D C -0.347 175.956 176.300 0.005 0.000 1.353 176 D CA -0.231 53.755 54.000 -0.023 0.000 0.992 176 D CB 0.408 41.212 40.800 0.005 0.000 1.368 176 D HN 0.523 nan 8.370 nan 0.000 0.564 177 L N 2.509 123.701 121.223 -0.052 0.000 2.640 177 L HA 0.167 4.505 4.340 -0.004 0.000 0.230 177 L C 2.060 178.914 176.870 -0.027 0.000 1.123 177 L CA -0.112 54.717 54.840 -0.018 0.000 0.900 177 L CB 0.514 42.544 42.059 -0.048 0.000 1.146 177 L HN 0.244 nan 8.230 nan 0.000 0.484 178 V N 0.158 120.042 119.914 -0.051 0.000 2.287 178 V HA -0.306 3.812 4.120 -0.004 0.000 0.248 178 V C 1.881 177.964 176.094 -0.019 0.000 1.053 178 V CA 2.026 64.296 62.300 -0.049 0.000 1.027 178 V CB -0.307 31.480 31.823 -0.060 0.000 0.646 178 V HN 0.489 nan 8.190 nan 0.000 0.447 179 D N -0.164 120.233 120.400 -0.005 0.000 2.312 179 D HA -0.080 4.558 4.640 -0.004 0.000 0.211 179 D C 1.834 178.139 176.300 0.010 0.000 0.964 179 D CA 0.644 54.646 54.000 0.004 0.000 0.877 179 D CB -0.292 40.513 40.800 0.008 0.000 0.924 179 D HN 0.510 nan 8.370 nan 0.000 0.515 180 N N 0.293 119.002 118.700 0.015 0.000 2.415 180 N HA 0.032 4.769 4.740 -0.004 0.000 0.176 180 N C 2.043 177.561 175.510 0.014 0.000 1.042 180 N CA -0.006 53.057 53.050 0.022 0.000 0.902 180 N CB 0.367 38.878 38.487 0.041 0.000 0.986 180 N HN 0.238 nan 8.380 nan 0.000 0.447 181 L N 1.869 123.094 121.223 0.004 0.000 2.129 181 L HA -0.202 4.136 4.340 -0.004 0.000 0.212 181 L C 2.401 179.274 176.870 0.006 0.000 1.087 181 L CA 1.328 56.168 54.840 0.000 0.000 0.757 181 L CB -0.482 41.571 42.059 -0.011 0.000 0.896 181 L HN 0.268 nan 8.230 nan 0.000 0.434 182 K N -0.685 119.718 120.400 0.006 0.000 2.442 182 K HA -0.128 4.190 4.320 -0.004 0.000 0.198 182 K C 1.178 177.784 176.600 0.010 0.000 1.044 182 K CA 1.286 57.578 56.287 0.007 0.000 0.948 182 K CB -0.263 32.241 32.500 0.006 0.000 0.762 182 K HN 0.321 nan 8.250 nan 0.000 0.472 183 N N 0.932 119.639 118.700 0.012 0.000 2.398 183 N HA 0.104 4.842 4.740 -0.004 0.000 0.188 183 N C 0.111 175.630 175.510 0.015 0.000 1.122 183 N CA 0.248 53.306 53.050 0.014 0.000 0.866 183 N CB 0.167 38.664 38.487 0.016 0.000 0.970 183 N HN 0.245 nan 8.380 nan 0.000 0.462 184 I N 1.675 122.255 120.570 0.016 0.000 2.517 184 I HA -0.032 4.135 4.170 -0.004 0.000 0.285 184 I C 0.818 176.947 176.117 0.019 0.000 1.106 184 I CA 0.103 61.414 61.300 0.019 0.000 1.402 184 I CB 0.718 38.731 38.000 0.021 0.000 1.399 184 I HN -0.148 nan 8.210 nan 0.000 0.535 185 D N 5.922 126.333 120.400 0.018 0.000 2.327 185 D HA 0.110 4.748 4.640 -0.004 0.000 0.205 185 D C 0.672 176.983 176.300 0.018 0.000 0.989 185 D CA 0.625 54.634 54.000 0.016 0.000 0.873 185 D CB 0.464 41.270 40.800 0.011 0.000 0.955 185 D HN 0.497 nan 8.370 nan 0.000 0.515 186 I N -1.341 119.244 120.570 0.024 0.000 2.783 186 I HA 0.440 4.608 4.170 -0.004 0.000 0.312 186 I C -2.574 173.578 176.117 0.058 0.000 0.988 186 I CA -2.541 58.775 61.300 0.026 0.000 1.182 186 I CB 0.669 38.681 38.000 0.019 0.000 1.368 186 I HN -0.407 nan 8.210 nan 0.000 0.511 187 P HA 0.174 nan 4.420 nan 0.000 0.268 187 P C -0.937 176.558 177.300 0.324 0.000 1.204 187 P CA 0.007 63.218 63.100 0.185 0.000 0.768 187 P CB 0.852 32.620 31.700 0.113 0.000 0.842 188 V N 4.030 124.100 119.914 0.261 0.000 2.656 188 V HA 0.451 4.569 4.120 -0.004 0.000 0.307 188 V C -0.060 175.953 176.094 -0.136 0.000 1.051 188 V CA -0.545 61.823 62.300 0.114 0.000 0.893 188 V CB 2.041 33.886 31.823 0.036 0.000 0.999 188 V HN 0.411 nan 8.190 nan 0.000 0.426 189 K N 2.931 123.048 120.400 -0.471 0.000 2.397 189 K HA 0.837 5.155 4.320 -0.004 0.000 0.253 189 K C -0.697 175.705 176.600 -0.329 0.000 0.932 189 K CA -0.434 55.462 56.287 -0.651 0.000 0.795 189 K CB 1.913 33.551 32.500 -1.436 0.000 1.159 189 K HN 0.865 nan 8.250 nan 0.000 0.424 190 A N 5.186 127.889 122.820 -0.196 0.000 2.292 190 A HA 0.655 4.973 4.320 -0.004 0.000 0.319 190 A C -0.769 176.779 177.584 -0.060 0.000 1.206 190 A CA -0.756 51.230 52.037 -0.085 0.000 0.835 190 A CB 0.296 19.276 19.000 -0.034 0.000 1.164 190 A HN 0.741 nan 8.150 nan 0.000 0.505 191 I N 2.241 122.817 120.570 0.010 0.000 2.498 191 I HA 0.634 4.802 4.170 -0.004 0.000 0.290 191 I C -0.731 175.471 176.117 0.142 0.000 1.032 191 I CA -0.806 60.541 61.300 0.078 0.000 1.073 191 I CB 1.997 40.064 38.000 0.112 0.000 1.251 191 I HN 0.476 nan 8.210 nan 0.000 0.426 192 V N 4.613 124.635 119.914 0.181 0.000 3.204 192 V HA 0.776 4.894 4.120 -0.004 0.000 0.298 192 V C -1.246 174.973 176.094 0.209 0.000 1.328 192 V CA -0.433 61.975 62.300 0.180 0.000 1.035 192 V CB 2.333 34.238 31.823 0.137 0.000 1.095 192 V HN 0.801 nan 8.190 nan 0.000 0.442 193 A N 3.307 126.231 122.820 0.174 0.000 2.301 193 A HA 0.513 4.831 4.320 -0.004 0.000 0.298 193 A C 0.831 178.473 177.584 0.096 0.000 1.185 193 A CA 0.213 52.342 52.037 0.152 0.000 0.830 193 A CB 0.884 19.951 19.000 0.110 0.000 1.112 193 A HN 1.018 nan 8.150 nan 0.000 0.508 194 K N 1.303 121.749 120.400 0.078 0.000 2.152 194 K HA -0.187 4.131 4.320 -0.004 0.000 0.206 194 K C 0.671 177.281 176.600 0.017 0.000 1.048 194 K CA 1.992 58.300 56.287 0.035 0.000 0.933 194 K CB 0.035 32.550 32.500 0.026 0.000 0.721 194 K HN 0.859 nan 8.250 nan 0.000 0.447 195 D N 0.433 120.848 120.400 0.025 0.000 2.328 195 D HA -0.054 4.584 4.640 -0.004 0.000 0.226 195 D C -0.305 175.993 176.300 -0.004 0.000 1.066 195 D CA 0.033 54.035 54.000 0.004 0.000 0.861 195 D CB -0.234 40.567 40.800 0.002 0.000 0.912 195 D HN 0.068 nan 8.370 nan 0.000 0.521 196 E N 0.494 120.702 120.200 0.013 0.000 2.568 196 E HA -0.020 4.328 4.350 -0.004 0.000 0.262 196 E C 1.016 177.590 176.600 -0.042 0.000 0.961 196 E CA 0.195 56.600 56.400 0.007 0.000 0.945 196 E CB 1.304 31.029 29.700 0.042 0.000 0.924 196 E HN 0.343 nan 8.360 nan 0.000 0.467 197 L N 2.819 123.997 121.223 -0.076 0.000 2.515 197 L HA -0.008 4.330 4.340 -0.004 0.000 0.223 197 L C 1.831 178.659 176.870 -0.069 0.000 1.079 197 L CA 0.035 54.822 54.840 -0.087 0.000 0.857 197 L CB -0.025 41.938 42.059 -0.160 0.000 1.050 197 L HN 0.387 nan 8.230 nan 0.000 0.476 198 L N -0.443 120.712 121.223 -0.114 0.000 2.471 198 L HA 0.143 4.481 4.340 -0.004 0.000 0.186 198 L C 1.311 178.204 176.870 0.039 0.000 1.191 198 L CA 1.166 55.936 54.840 -0.116 0.000 0.835 198 L CB -0.001 41.822 42.059 -0.393 0.000 1.092 198 L HN 0.163 nan 8.230 nan 0.000 0.495 199 T N 0.186 114.761 114.554 0.035 0.000 3.316 199 T HA 0.382 4.730 4.350 -0.004 0.000 0.341 199 T C 0.192 174.968 174.700 0.126 0.000 1.397 199 T CA -0.454 61.843 62.100 0.328 0.000 1.085 199 T CB -1.161 67.950 68.868 0.405 0.000 1.160 199 T HN 0.130 nan 8.240 nan 0.000 0.694 200 L N 2.501 123.573 121.223 -0.251 0.000 2.529 200 L HA 0.012 4.350 4.340 -0.004 0.000 0.287 200 L C 2.053 178.766 176.870 -0.262 0.000 1.241 200 L CA -0.276 54.328 54.840 -0.395 0.000 0.857 200 L CB 0.320 41.942 42.059 -0.730 0.000 1.113 200 L HN 0.377 nan 8.230 nan 0.000 0.504 201 V N 2.550 122.387 119.914 -0.129 0.000 2.469 201 V HA -0.265 3.853 4.120 -0.004 0.000 0.251 201 V C 2.328 178.383 176.094 -0.065 0.000 1.064 201 V CA 2.383 64.652 62.300 -0.052 0.000 1.066 201 V CB -0.553 31.255 31.823 -0.025 0.000 0.667 201 V HN 1.031 nan 8.190 nan 0.000 0.461 202 E N -1.399 118.717 120.200 -0.139 0.000 2.204 202 E HA -0.275 4.073 4.350 -0.004 0.000 0.195 202 E C 2.041 178.666 176.600 0.041 0.000 0.990 202 E CA 1.703 58.062 56.400 -0.069 0.000 0.821 202 E CB -0.615 29.037 29.700 -0.081 0.000 0.750 202 E HN 0.690 nan 8.360 nan 0.000 0.477 203 Y N 1.846 122.142 120.300 -0.006 0.000 2.242 203 Y HA -0.048 4.500 4.550 -0.003 0.000 0.291 203 Y C 2.660 178.534 175.900 -0.045 0.000 1.137 203 Y CA 0.712 58.781 58.100 -0.052 0.000 1.181 203 Y CB -0.652 37.768 38.460 -0.066 0.000 0.989 203 Y HN 0.046 nan 8.280 nan 0.000 0.527 204 S N -0.349 115.434 115.700 0.138 0.000 2.406 204 S HA -0.132 4.336 4.470 -0.004 0.000 0.228 204 S C 1.816 176.435 174.600 0.032 0.000 1.020 204 S CA 0.981 59.224 58.200 0.072 0.000 0.965 204 S CB -0.178 63.061 63.200 0.065 0.000 0.798 204 S HN 0.518 nan 8.310 nan 0.000 0.488 205 E N 0.955 121.171 120.200 0.027 0.000 2.153 205 E HA -0.075 4.273 4.350 -0.004 0.000 0.194 205 E C 1.804 178.411 176.600 0.013 0.000 0.988 205 E CA 0.872 57.279 56.400 0.010 0.000 0.811 205 E CB -0.229 29.473 29.700 0.003 0.000 0.746 205 E HN 0.474 nan 8.360 nan 0.000 0.466 206 I N 0.809 121.397 120.570 0.028 0.000 2.226 206 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 206 I C 2.231 178.348 176.117 -0.001 0.000 1.100 206 I CA 0.986 62.295 61.300 0.015 0.000 1.374 206 I CB -0.167 37.845 38.000 0.020 0.000 1.057 206 I HN 0.119 nan 8.210 nan 0.000 0.413 207 I N 0.703 121.272 120.570 -0.003 0.000 2.163 207 I HA -0.321 3.846 4.170 -0.004 0.000 0.243 207 I C 2.584 178.695 176.117 -0.011 0.000 1.085 207 I CA 1.345 62.637 61.300 -0.012 0.000 1.347 207 I CB -0.338 37.654 38.000 -0.013 0.000 1.044 207 I HN 0.145 nan 8.210 nan 0.000 0.408 208 K N 1.617 122.011 120.400 -0.011 0.000 2.097 208 K HA -0.211 4.107 4.320 -0.004 0.000 0.206 208 K C 2.062 178.658 176.600 -0.007 0.000 1.049 208 K CA 1.596 57.875 56.287 -0.014 0.000 0.933 208 K CB -0.209 32.280 32.500 -0.018 0.000 0.717 208 K HN 0.137 nan 8.250 nan 0.000 0.442 209 K N 0.037 120.435 120.400 -0.004 0.000 2.025 209 K HA -0.126 4.192 4.320 -0.004 0.000 0.207 209 K C 1.515 178.114 176.600 -0.001 0.000 1.049 209 K CA 1.469 57.754 56.287 -0.002 0.000 0.933 209 K CB 0.029 32.529 32.500 0.000 0.000 0.714 209 K HN 0.097 nan 8.250 nan 0.000 0.438 210 E N 0.387 120.585 120.200 -0.003 0.000 2.170 210 E HA -0.011 4.337 4.350 -0.004 0.000 0.191 210 E C 0.284 176.885 176.600 0.001 0.000 0.981 210 E CA 0.336 56.735 56.400 -0.002 0.000 0.830 210 E CB 0.243 29.940 29.700 -0.006 0.000 0.775 210 E HN 0.055 nan 8.360 nan 0.000 0.470 211 V N 2.647 122.562 119.914 0.001 0.000 2.406 211 V HA 0.012 4.130 4.120 -0.004 0.000 0.272 211 V C 1.427 177.527 176.094 0.011 0.000 1.043 211 V CA -0.101 62.203 62.300 0.008 0.000 0.915 211 V CB 1.489 33.318 31.823 0.009 0.000 0.988 211 V HN 0.041 nan 8.190 nan 0.000 0.466 212 E N 4.668 124.877 120.200 0.014 0.000 2.051 212 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 212 E C 1.249 177.862 176.600 0.022 0.000 0.991 212 E CA 1.349 57.758 56.400 0.015 0.000 0.799 212 E CB -0.007 29.702 29.700 0.014 0.000 0.748 212 E HN 0.693 nan 8.360 nan 0.000 0.449 213 N N 0.620 119.339 118.700 0.032 0.000 2.918 213 N HA 0.106 4.844 4.740 -0.004 0.000 0.247 213 N C -1.763 173.785 175.510 0.064 0.000 1.117 213 N CA 0.018 53.097 53.050 0.048 0.000 1.005 213 N CB 0.147 38.665 38.487 0.052 0.000 1.297 213 N HN 0.151 nan 8.380 nan 0.000 0.513 214 S N 0.877 116.603 115.700 0.043 0.000 2.569 214 S HA 0.642 5.110 4.470 -0.004 0.000 0.280 214 S C -0.587 174.014 174.600 0.001 0.000 1.111 214 S CA -0.877 57.337 58.200 0.023 0.000 0.887 214 S CB 2.364 65.563 63.200 -0.002 0.000 1.095 214 S HN 0.333 nan 8.310 nan 0.000 0.476 215 E N 0.019 120.186 120.200 -0.056 0.000 2.312 215 E HA 0.679 5.026 4.350 -0.004 0.000 0.267 215 E C -1.787 174.736 176.600 -0.128 0.000 0.894 215 E CA -0.937 55.412 56.400 -0.085 0.000 0.773 215 E CB 2.333 31.972 29.700 -0.100 0.000 1.241 215 E HN 0.490 nan 8.360 nan 0.000 0.432 216 L N 2.120 123.282 121.223 -0.102 0.000 2.438 216 L HA 0.499 4.836 4.340 -0.004 0.000 0.270 216 L C -1.719 175.087 176.870 -0.108 0.000 0.972 216 L CA -0.603 54.180 54.840 -0.094 0.000 0.831 216 L CB 1.544 43.567 42.059 -0.060 0.000 1.273 216 L HN 0.315 nan 8.230 nan 0.000 0.405 217 K N 5.455 125.784 120.400 -0.119 0.000 2.413 217 K HA 0.666 4.984 4.320 -0.004 0.000 0.257 217 K C -1.674 174.837 176.600 -0.148 0.000 0.946 217 K CA -0.281 55.897 56.287 -0.181 0.000 0.823 217 K CB 0.962 33.325 32.500 -0.228 0.000 1.109 217 K HN 0.643 nan 8.250 nan 0.000 0.427 218 I N 5.743 126.207 120.570 -0.176 0.000 2.355 218 I HA 0.334 4.502 4.170 -0.004 0.000 0.288 218 I C -0.539 175.484 176.117 -0.157 0.000 0.999 218 I CA -0.871 60.378 61.300 -0.085 0.000 1.163 218 I CB 0.703 38.676 38.000 -0.046 0.000 1.316 218 I HN 0.478 nan 8.210 nan 0.000 0.454 219 F N 4.556 124.498 119.950 -0.012 0.000 2.389 219 F HA 0.192 4.716 4.527 -0.004 0.000 0.337 219 F C 1.765 177.559 175.800 -0.010 0.000 1.112 219 F CA -0.122 57.870 58.000 -0.014 0.000 1.192 219 F CB 0.795 39.785 39.000 -0.016 0.000 1.185 219 F HN 0.475 nan 8.300 nan 0.000 0.552 220 E N 0.413 120.716 120.200 0.172 0.000 2.077 220 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 220 E C 0.870 177.521 176.600 0.085 0.000 0.989 220 E CA 1.408 57.862 56.400 0.091 0.000 0.800 220 E CB -0.212 29.525 29.700 0.060 0.000 0.746 220 E HN 0.719 nan 8.360 nan 0.000 0.452 221 T N -5.297 109.316 114.554 0.099 0.000 2.864 221 T HA 0.631 4.979 4.350 -0.004 0.000 0.289 221 T C 0.877 175.595 174.700 0.030 0.000 1.082 221 T CA -0.221 61.910 62.100 0.051 0.000 1.009 221 T CB 2.366 71.249 68.868 0.026 0.000 1.234 221 T HN 0.110 nan 8.240 nan 0.000 0.526 222 G N -0.009 108.796 108.800 0.009 0.000 2.545 222 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.195 222 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.195 222 G C 0.295 175.215 174.900 0.033 0.000 1.009 222 G CA 0.344 45.439 45.100 -0.008 0.000 0.703 222 G HN 1.024 nan 8.290 nan 0.000 0.479 223 K N -1.617 118.811 120.400 0.047 0.000 2.009 223 K HA -0.326 3.992 4.320 -0.004 0.000 0.262 223 K C 0.797 177.496 176.600 0.164 0.000 1.647 223 K CA 1.546 57.877 56.287 0.073 0.000 0.655 223 K CB -1.013 31.495 32.500 0.014 0.000 0.797 223 K HN 0.380 nan 8.250 nan 0.000 0.855 224 H N -0.571 118.544 119.070 0.076 0.000 2.547 224 H HA 0.116 4.669 4.556 -0.004 0.000 0.272 224 H C 0.868 176.442 175.328 0.409 0.000 0.989 224 H CA 0.997 57.163 56.048 0.197 0.000 1.214 224 H CB 0.142 29.976 29.762 0.121 0.000 1.389 224 H HN 0.297 nan 8.280 nan 0.000 0.577 225 F N -0.013 119.944 119.950 0.012 0.000 2.660 225 F HA 0.097 4.622 4.527 -0.004 0.000 0.297 225 F C 1.477 177.185 175.800 -0.154 0.000 1.132 225 F CA -0.332 57.616 58.000 -0.086 0.000 1.372 225 F CB -0.495 38.481 39.000 -0.040 0.000 1.003 225 F HN 0.178 nan 8.300 nan 0.000 0.524 226 L N 1.185 122.404 121.223 -0.007 0.000 2.021 226 L HA -0.223 4.115 4.340 -0.004 0.000 0.215 226 L C 2.301 179.007 176.870 -0.273 0.000 1.074 226 L CA 2.101 56.852 54.840 -0.148 0.000 0.760 226 L CB -0.804 41.181 42.059 -0.123 0.000 0.889 226 L HN 0.369 nan 8.230 nan 0.000 0.433 227 L N -3.813 117.209 121.223 -0.336 0.000 2.456 227 L HA -0.036 4.301 4.340 -0.004 0.000 0.224 227 L C 1.764 178.345 176.870 -0.482 0.000 1.148 227 L CA 0.935 55.530 54.840 -0.407 0.000 0.825 227 L CB -0.483 41.258 42.059 -0.530 0.000 0.937 227 L HN 0.112 nan 8.230 nan 0.000 0.450 228 V N -0.087 119.499 119.914 -0.547 0.000 2.690 228 V HA -0.059 4.059 4.120 -0.004 0.000 0.240 228 V C 2.423 178.332 176.094 -0.308 0.000 1.078 228 V CA 1.113 63.059 62.300 -0.591 0.000 1.102 228 V CB 0.942 32.240 31.823 -0.875 0.000 0.800 228 V HN 0.433 nan 8.190 nan 0.000 0.479 229 V N -1.669 118.124 119.914 -0.202 0.000 2.951 229 V HA 0.201 4.318 4.120 -0.004 0.000 0.255 229 V C 1.094 177.090 176.094 -0.162 0.000 1.088 229 V CA 1.703 63.934 62.300 -0.114 0.000 1.109 229 V CB -0.374 31.424 31.823 -0.041 0.000 0.724 229 V HN 0.524 nan 8.190 nan 0.000 0.471 230 N N 0.194 118.744 118.700 -0.250 0.000 2.610 230 N HA 0.498 5.236 4.740 -0.004 0.000 0.307 230 N C 1.013 176.290 175.510 -0.388 0.000 1.813 230 N CA 0.497 53.351 53.050 -0.326 0.000 0.901 230 N CB 0.920 39.148 38.487 -0.431 0.000 1.354 230 N HN 0.354 nan 8.380 nan 0.000 0.491 231 A N 0.677 123.294 122.820 -0.339 0.000 1.940 231 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 231 A C 2.115 179.351 177.584 -0.580 0.000 1.176 231 A CA 1.514 53.352 52.037 -0.331 0.000 0.631 231 A CB -0.340 18.578 19.000 -0.138 0.000 0.814 231 A HN 0.501 nan 8.150 nan 0.000 0.446 232 K N -0.629 119.222 120.400 -0.916 0.000 2.009 232 K HA -0.145 4.172 4.320 -0.004 0.000 0.210 232 K C 2.051 178.408 176.600 -0.406 0.000 1.049 232 K CA 1.758 57.448 56.287 -0.995 0.000 0.929 232 K CB -0.639 31.462 32.500 -0.664 0.000 0.714 232 K HN 0.358 nan 8.250 nan 0.000 0.440 233 G N 0.528 109.148 108.800 -0.299 0.000 2.402 233 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.216 233 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.216 233 G C 1.531 176.441 174.900 0.018 0.000 1.162 233 G CA 0.845 45.892 45.100 -0.088 0.000 0.777 233 G HN 0.217 nan 8.290 nan 0.000 0.539 234 V N 1.686 121.479 119.914 -0.203 0.000 2.332 234 V HA -0.175 3.943 4.120 -0.004 0.000 0.248 234 V C 3.336 179.446 176.094 0.027 0.000 1.055 234 V CA 2.087 64.360 62.300 -0.045 0.000 1.038 234 V CB -0.914 30.832 31.823 -0.128 0.000 0.651 234 V HN 0.470 nan 8.190 nan 0.000 0.450 235 A N -0.520 122.285 122.820 -0.024 0.000 1.933 235 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 235 A C 2.163 179.788 177.584 0.068 0.000 1.175 235 A CA 1.839 53.906 52.037 0.050 0.000 0.628 235 A CB -0.474 18.590 19.000 0.107 0.000 0.814 235 A HN 0.634 nan 8.150 nan 0.000 0.444 236 E N -0.278 119.956 120.200 0.057 0.000 2.085 236 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 236 E C 1.635 178.289 176.600 0.090 0.000 0.994 236 E CA 1.211 57.660 56.400 0.081 0.000 0.801 236 E CB -0.076 29.671 29.700 0.079 0.000 0.743 236 E HN 0.545 nan 8.360 nan 0.000 0.453 237 E N 0.051 120.318 120.200 0.111 0.000 2.435 237 E HA -0.036 4.311 4.350 -0.004 0.000 0.195 237 E C 1.890 178.533 176.600 0.072 0.000 1.029 237 E CA 0.372 56.825 56.400 0.088 0.000 0.865 237 E CB 0.226 29.995 29.700 0.116 0.000 0.833 237 E HN 0.390 nan 8.360 nan 0.000 0.510 238 I N 0.568 121.179 120.570 0.068 0.000 2.339 238 I HA -0.158 4.010 4.170 -0.004 0.000 0.245 238 I C 2.216 178.365 176.117 0.053 0.000 1.096 238 I CA 0.718 62.054 61.300 0.061 0.000 1.408 238 I CB -0.003 37.990 38.000 -0.012 0.000 1.092 238 I HN -0.080 nan 8.210 nan 0.000 0.423 239 K N 1.208 121.625 120.400 0.030 0.000 2.147 239 K HA -0.150 4.168 4.320 -0.004 0.000 0.205 239 K C 1.333 177.978 176.600 0.076 0.000 1.049 239 K CA 1.459 57.766 56.287 0.034 0.000 0.936 239 K CB -0.308 32.264 32.500 0.121 0.000 0.722 239 K HN 0.377 nan 8.250 nan 0.000 0.446 240 N N -0.153 118.605 118.700 0.097 0.000 2.434 240 N HA -0.102 4.636 4.740 -0.004 0.000 0.196 240 N C 0.816 176.419 175.510 0.154 0.000 1.183 240 N CA 0.414 53.524 53.050 0.100 0.000 0.849 240 N CB -0.033 38.501 38.487 0.079 0.000 0.992 240 N HN 0.138 nan 8.380 nan 0.000 0.460 241 F N 0.919 120.852 119.950 -0.029 0.000 2.640 241 F HA 0.421 4.945 4.527 -0.004 0.000 0.285 241 F C 0.684 176.456 175.800 -0.048 0.000 1.031 241 F CA -0.801 57.177 58.000 -0.037 0.000 1.240 241 F CB 0.093 39.065 39.000 -0.046 0.000 1.011 241 F HN -0.013 nan 8.300 nan 0.000 0.656 242 I N 0.000 120.458 120.570 -0.187 0.000 2.984 242 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 242 I CA 0.000 61.117 61.300 -0.305 0.000 1.566 242 I CB 0.000 37.848 38.000 -0.254 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494