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 3llw_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLSSPNLSFY YNECERFESF LKNHHLHLES FHPYLEKAFF EMVLNGGKRF DATA SEQUENCE RPKLFLAVLC ALVGQKDYSN QQTEYFKIAL SIECLHTYSL IHDDLPCMDN DATA SEQUENCE AALRRNHPTL HAKYDETTAV LIGDALNTYS FELLSNALLE SHIIVELIKI DATA SEQUENCE LSANGGIKGM ILGQALDCYF ENTPLNLEQL TFLHEHKTAK LISASLIMGL DATA SEQUENCE VASGIKDEEL FKWLQAFGLK MGLCFQVLDD IIDVTQXXXX XXXXXXXXXX DATA SEQUENCE KNSFVNLLGL ERANNYAQTL KTEVLNDLDA LKPAYPLLQE NLNALLNTLF DATA SEQUENCE KG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.646 174.600 0.077 0.000 1.055 0 S CA 0.000 58.246 58.200 0.076 0.000 1.107 0 S CB 0.000 63.242 63.200 0.069 0.000 0.593 1 L N 3.152 124.412 121.223 0.062 0.000 2.334 1 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 1 L C 0.341 177.249 176.870 0.065 0.000 1.108 1 L CA 0.551 55.426 54.840 0.057 0.000 0.875 1 L CB 0.629 42.712 42.059 0.039 0.000 1.246 1 L HN 0.362 nan 8.230 nan 0.000 0.439 2 S N 1.433 117.187 115.700 0.090 0.000 2.510 2 S HA 0.200 4.670 4.470 -0.000 0.000 0.279 2 S C 0.570 175.204 174.600 0.056 0.000 1.284 2 S CA -0.592 57.665 58.200 0.095 0.000 1.059 2 S CB 0.474 63.775 63.200 0.167 0.000 0.901 2 S HN 0.726 nan 8.310 nan 0.000 0.491 3 S N 4.229 119.946 115.700 0.028 0.000 2.580 3 S HA 0.143 4.613 4.470 -0.000 0.000 0.266 3 S C -1.850 172.761 174.600 0.018 0.000 1.354 3 S CA -0.924 57.282 58.200 0.010 0.000 1.008 3 S CB -0.229 62.963 63.200 -0.015 0.000 0.898 3 S HN 0.360 nan 8.310 nan 0.000 0.555 4 P HA -0.137 nan 4.420 nan 0.000 0.216 4 P C 1.301 178.618 177.300 0.028 0.000 1.153 4 P CA 1.634 64.745 63.100 0.019 0.000 0.858 4 P CB -0.135 31.556 31.700 -0.014 0.000 0.789 5 N N -1.083 117.606 118.700 -0.018 0.000 2.106 5 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 5 N C 1.563 177.086 175.510 0.022 0.000 1.029 5 N CA 0.738 53.770 53.050 -0.030 0.000 0.848 5 N CB -0.873 37.562 38.487 -0.085 0.000 1.007 5 N HN -0.117 nan 8.380 nan 0.000 0.423 6 L N 0.073 121.270 121.223 -0.043 0.000 2.093 6 L HA 0.042 4.381 4.340 -0.000 0.000 0.208 6 L C 2.258 179.014 176.870 -0.190 0.000 1.085 6 L CA 1.512 56.258 54.840 -0.156 0.000 0.755 6 L CB -1.179 40.770 42.059 -0.182 0.000 0.904 6 L HN 0.203 nan 8.230 nan 0.000 0.435 7 S N -1.540 114.165 115.700 0.009 0.000 2.387 7 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 7 S C 1.999 176.682 174.600 0.138 0.000 1.026 7 S CA 1.103 59.373 58.200 0.118 0.000 0.972 7 S CB -0.564 62.714 63.200 0.129 0.000 0.814 7 S HN 0.540 nan 8.310 nan 0.000 0.477 8 F N 1.307 121.250 119.950 -0.012 0.000 2.075 8 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 8 F C 2.030 177.821 175.800 -0.015 0.000 1.113 8 F CA 1.911 59.899 58.000 -0.020 0.000 1.218 8 F CB -0.912 38.050 39.000 -0.063 0.000 0.984 8 F HN 0.384 nan 8.300 nan 0.000 0.472 9 Y N 0.028 120.311 120.300 -0.028 0.000 2.114 9 Y HA -0.335 4.214 4.550 -0.000 0.000 0.282 9 Y C 2.149 177.999 175.900 -0.083 0.000 1.165 9 Y CA 2.063 60.075 58.100 -0.147 0.000 1.148 9 Y CB -1.289 37.073 38.460 -0.164 0.000 0.972 9 Y HN 0.181 nan 8.280 nan 0.000 0.504 10 Y N 0.745 120.863 120.300 -0.302 0.000 2.224 10 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 10 Y C 2.747 178.494 175.900 -0.254 0.000 1.146 10 Y CA 1.401 59.290 58.100 -0.351 0.000 1.182 10 Y CB -1.180 37.202 38.460 -0.130 0.000 0.983 10 Y HN 0.405 nan 8.280 nan 0.000 0.524 11 N N 0.100 118.781 118.700 -0.032 0.000 2.270 11 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 11 N C 1.402 176.857 175.510 -0.092 0.000 1.016 11 N CA 0.835 53.850 53.050 -0.058 0.000 0.870 11 N CB 0.208 38.654 38.487 -0.068 0.000 0.979 11 N HN 0.284 nan 8.380 nan 0.000 0.431 12 E N 0.628 120.705 120.200 -0.205 0.000 2.152 12 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 12 E C 2.177 178.836 176.600 0.099 0.000 0.983 12 E CA 0.413 56.794 56.400 -0.032 0.000 0.818 12 E CB -0.479 29.119 29.700 -0.170 0.000 0.758 12 E HN 0.458 nan 8.360 nan 0.000 0.467 13 C N 1.436 120.690 119.300 -0.077 0.000 2.429 13 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 13 C C 2.438 177.451 174.990 0.039 0.000 1.262 13 C CA 0.332 59.328 59.018 -0.036 0.000 1.733 13 C CB -0.555 27.081 27.740 -0.174 0.000 2.010 13 C HN 0.415 nan 8.230 nan 0.000 0.483 14 E N 0.880 121.085 120.200 0.009 0.000 2.085 14 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 14 E C 2.262 178.888 176.600 0.045 0.000 0.994 14 E CA 1.241 57.654 56.400 0.020 0.000 0.801 14 E CB -0.372 29.335 29.700 0.012 0.000 0.743 14 E HN 0.654 nan 8.360 nan 0.000 0.453 15 R N -0.362 120.199 120.500 0.101 0.000 2.115 15 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 15 R C 2.278 178.582 176.300 0.007 0.000 1.100 15 R CA 0.717 56.927 56.100 0.183 0.000 0.980 15 R CB -0.349 30.171 30.300 0.366 0.000 0.875 15 R HN 0.123 nan 8.270 nan 0.000 0.445 16 F N 2.287 121.955 119.950 -0.469 0.000 2.126 16 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 16 F C 2.187 177.821 175.800 -0.276 0.000 1.096 16 F CA 1.795 59.238 58.000 -0.929 0.000 1.255 16 F CB -0.114 38.461 39.000 -0.707 0.000 0.997 16 F HN -0.105 nan 8.300 nan 0.000 0.479 17 E N -0.000 120.035 120.200 -0.274 0.000 2.204 17 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 17 E C 2.134 178.614 176.600 -0.200 0.000 0.989 17 E CA 1.478 57.709 56.400 -0.283 0.000 0.824 17 E CB -0.380 29.281 29.700 -0.066 0.000 0.756 17 E HN 0.385 nan 8.360 nan 0.000 0.477 18 S N -0.363 115.282 115.700 -0.092 0.000 2.357 18 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 18 S C 1.530 176.134 174.600 0.008 0.000 1.031 18 S CA 0.841 59.034 58.200 -0.013 0.000 0.982 18 S CB -0.524 62.710 63.200 0.057 0.000 0.853 18 S HN 0.474 nan 8.310 nan 0.000 0.458 19 F N 3.103 122.977 119.950 -0.128 0.000 2.091 19 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 19 F C 1.948 177.677 175.800 -0.119 0.000 1.103 19 F CA 1.451 59.412 58.000 -0.064 0.000 1.228 19 F CB -0.545 38.434 39.000 -0.034 0.000 0.984 19 F HN 0.216 nan 8.300 nan 0.000 0.477 20 L N 1.338 122.381 121.223 -0.300 0.000 1.989 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 20 L C 2.303 179.139 176.870 -0.057 0.000 1.071 20 L CA 2.550 57.228 54.840 -0.269 0.000 0.749 20 L CB -1.697 40.076 42.059 -0.476 0.000 0.890 20 L HN 0.319 nan 8.230 nan 0.000 0.431 21 K N -0.653 119.698 120.400 -0.082 0.000 2.160 21 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 21 K C 1.240 177.838 176.600 -0.003 0.000 1.047 21 K CA 1.758 58.037 56.287 -0.013 0.000 0.930 21 K CB -0.087 32.394 32.500 -0.032 0.000 0.720 21 K HN 0.499 nan 8.250 nan 0.000 0.450 22 N N -0.021 118.650 118.700 -0.048 0.000 2.236 22 N HA -0.044 4.696 4.740 -0.000 0.000 0.196 22 N C -0.613 174.849 175.510 -0.080 0.000 1.114 22 N CA 0.082 53.106 53.050 -0.044 0.000 0.859 22 N CB 0.159 38.634 38.487 -0.020 0.000 0.982 22 N HN 0.231 nan 8.380 nan 0.000 0.493 23 H N 1.186 120.085 119.070 -0.286 0.000 2.848 23 H HA 0.117 4.672 4.556 -0.000 0.000 0.317 23 H C -0.160 174.953 175.328 -0.358 0.000 1.046 23 H CA 0.080 55.874 56.048 -0.424 0.000 1.470 23 H CB -0.002 29.417 29.762 -0.572 0.000 1.483 23 H HN 0.305 nan 8.280 nan 0.000 0.548 24 H N 2.858 121.465 119.070 -0.770 0.000 2.806 24 H HA 0.485 5.041 4.556 -0.000 0.000 0.367 24 H C -1.952 173.077 175.328 -0.498 0.000 1.136 24 H CA -1.321 54.410 56.048 -0.528 0.000 1.178 24 H CB 1.045 30.647 29.762 -0.267 0.000 1.718 24 H HN 0.475 nan 8.280 nan 0.000 0.540 25 L N 2.866 123.899 121.223 -0.316 0.000 2.349 25 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 25 L C -0.847 175.984 176.870 -0.064 0.000 0.996 25 L CA -0.584 54.106 54.840 -0.251 0.000 0.825 25 L CB 1.101 42.995 42.059 -0.276 0.000 1.243 25 L HN 0.910 nan 8.230 nan 0.000 0.412 26 H N 4.753 123.747 119.070 -0.127 0.000 2.803 26 H HA 0.417 4.972 4.556 -0.000 0.000 0.330 26 H C -0.607 174.656 175.328 -0.108 0.000 1.057 26 H CA 0.639 56.651 56.048 -0.060 0.000 1.458 26 H CB 0.743 30.484 29.762 -0.034 0.000 1.470 26 H HN 0.667 nan 8.280 nan 0.000 0.560 27 L N 4.559 125.509 121.223 -0.456 0.000 2.745 27 L HA 0.159 4.499 4.340 -0.000 0.000 0.296 27 L C -0.627 176.030 176.870 -0.356 0.000 1.362 27 L CA -0.304 54.321 54.840 -0.359 0.000 0.724 27 L CB 0.311 42.199 42.059 -0.285 0.000 1.069 27 L HN 0.589 nan 8.230 nan 0.000 0.535 28 E N 1.366 121.282 120.200 -0.473 0.000 2.328 28 E HA 0.360 4.710 4.350 -0.000 0.000 0.265 28 E C -0.199 176.309 176.600 -0.153 0.000 1.057 28 E CA 0.329 56.557 56.400 -0.288 0.000 0.916 28 E CB 0.691 30.234 29.700 -0.261 0.000 0.993 28 E HN 0.410 nan 8.360 nan 0.000 0.446 29 S N 3.104 118.740 115.700 -0.107 0.000 2.688 29 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 29 S C 0.052 174.648 174.600 -0.007 0.000 1.175 29 S CA -0.546 57.608 58.200 -0.078 0.000 0.818 29 S CB -0.134 62.923 63.200 -0.239 0.000 1.157 29 S HN 0.521 nan 8.310 nan 0.000 0.482 30 F N -0.025 119.912 119.950 -0.022 0.000 2.732 30 F HA 0.459 4.986 4.527 -0.000 0.000 0.303 30 F C 0.929 176.705 175.800 -0.040 0.000 1.110 30 F CA -0.632 57.352 58.000 -0.028 0.000 1.355 30 F CB -0.454 38.525 39.000 -0.034 0.000 1.081 30 F HN 0.674 nan 8.300 nan 0.000 0.565 31 H N 5.030 123.839 119.070 -0.435 0.000 2.964 31 H HA 0.068 4.623 4.556 -0.000 0.000 0.328 31 H C -1.294 173.879 175.328 -0.258 0.000 1.030 31 H CA -1.245 54.579 56.048 -0.373 0.000 1.445 31 H CB 1.451 30.969 29.762 -0.406 0.000 1.449 31 H HN 0.054 nan 8.280 nan 0.000 0.581 32 P HA -0.127 nan 4.420 nan 0.000 0.223 32 P C -0.096 177.246 177.300 0.071 0.000 1.151 32 P CA 1.314 64.338 63.100 -0.127 0.000 0.787 32 P CB 0.094 31.682 31.700 -0.186 0.000 0.788 33 Y N -4.716 115.741 120.300 0.261 0.000 2.957 33 Y HA 0.386 4.936 4.550 -0.000 0.000 0.274 33 Y C 1.382 177.205 175.900 -0.129 0.000 1.065 33 Y CA -0.934 57.211 58.100 0.075 0.000 1.273 33 Y CB -1.243 37.264 38.460 0.078 0.000 1.358 33 Y HN -0.296 nan 8.280 nan 0.000 0.585 34 L N 1.591 122.758 121.223 -0.094 0.000 2.093 34 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 34 L C 2.463 179.243 176.870 -0.151 0.000 1.085 34 L CA 2.357 56.989 54.840 -0.347 0.000 0.755 34 L CB -0.268 41.323 42.059 -0.779 0.000 0.904 34 L HN 0.505 nan 8.230 nan 0.000 0.435 35 E N -0.515 119.627 120.200 -0.098 0.000 2.077 35 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 35 E C 2.105 178.734 176.600 0.047 0.000 0.989 35 E CA 1.318 57.693 56.400 -0.043 0.000 0.800 35 E CB -0.018 29.644 29.700 -0.064 0.000 0.746 35 E HN 0.484 nan 8.360 nan 0.000 0.452 36 K N 0.052 120.484 120.400 0.053 0.000 2.026 36 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 36 K C 2.115 178.765 176.600 0.083 0.000 1.048 36 K CA 1.299 57.643 56.287 0.095 0.000 0.929 36 K CB -0.138 32.448 32.500 0.144 0.000 0.713 36 K HN 0.154 nan 8.250 nan 0.000 0.439 37 A N 0.607 123.399 122.820 -0.046 0.000 2.067 37 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 37 A C 1.832 179.440 177.584 0.040 0.000 1.156 37 A CA 0.470 52.446 52.037 -0.101 0.000 0.683 37 A CB -0.524 18.160 19.000 -0.526 0.000 0.808 37 A HN 0.335 nan 8.150 nan 0.000 0.455 38 F N -0.455 119.467 119.950 -0.047 0.000 2.043 38 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 38 F C 1.615 177.467 175.800 0.087 0.000 1.121 38 F CA 2.040 60.034 58.000 -0.010 0.000 1.199 38 F CB -0.411 38.556 39.000 -0.056 0.000 0.968 38 F HN 0.238 nan 8.300 nan 0.000 0.478 39 F N 0.709 120.464 119.950 -0.324 0.000 2.727 39 F HA 0.186 4.712 4.527 -0.000 0.000 0.302 39 F C 2.113 177.791 175.800 -0.204 0.000 1.097 39 F CA 0.204 57.961 58.000 -0.404 0.000 1.330 39 F CB -0.570 38.315 39.000 -0.193 0.000 1.084 39 F HN 0.094 nan 8.300 nan 0.000 0.578 40 E N -0.239 119.925 120.200 -0.060 0.000 2.070 40 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 40 E C 1.926 178.401 176.600 -0.210 0.000 1.004 40 E CA 1.578 57.936 56.400 -0.070 0.000 0.805 40 E CB 0.076 29.809 29.700 0.055 0.000 0.744 40 E HN 0.212 nan 8.360 nan 0.000 0.451 41 M N -0.083 119.386 119.600 -0.217 0.000 2.419 41 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 41 M C 2.194 178.312 176.300 -0.304 0.000 1.082 41 M CA 0.560 55.725 55.300 -0.225 0.000 1.119 41 M CB -0.322 32.197 32.600 -0.136 0.000 1.398 41 M HN 0.065 nan 8.290 nan 0.000 0.453 42 V N 0.677 120.301 119.914 -0.483 0.000 2.270 42 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 42 V C 2.534 178.374 176.094 -0.423 0.000 1.043 42 V CA 1.424 63.368 62.300 -0.593 0.000 1.014 42 V CB -0.825 30.250 31.823 -1.247 0.000 0.645 42 V HN 0.350 nan 8.190 nan 0.000 0.447 43 L N 0.516 121.500 121.223 -0.398 0.000 2.013 43 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 43 L C 1.660 178.422 176.870 -0.180 0.000 1.073 43 L CA 1.626 56.355 54.840 -0.186 0.000 0.753 43 L CB -0.474 41.541 42.059 -0.075 0.000 0.890 43 L HN 0.461 nan 8.230 nan 0.000 0.432 44 N N 0.305 118.852 118.700 -0.256 0.000 2.378 44 N HA 0.093 4.833 4.740 -0.000 0.000 0.243 44 N C 0.479 175.888 175.510 -0.167 0.000 1.137 44 N CA 0.241 53.131 53.050 -0.267 0.000 0.862 44 N CB 0.400 38.524 38.487 -0.605 0.000 1.116 44 N HN 0.229 nan 8.380 nan 0.000 0.499 45 G N -0.786 107.937 108.800 -0.130 0.000 2.535 45 G HA2 0.478 4.438 3.960 -0.000 0.000 0.282 45 G HA3 0.478 4.438 3.960 -0.000 0.000 0.282 45 G C 0.702 175.599 174.900 -0.005 0.000 1.350 45 G CA -0.229 44.830 45.100 -0.068 0.000 1.039 45 G HN 0.145 nan 8.290 nan 0.000 0.509 46 G N -1.055 107.776 108.800 0.052 0.000 3.229 46 G HA2 0.257 4.217 3.960 -0.000 0.000 0.165 46 G HA3 0.257 4.217 3.960 -0.000 0.000 0.165 46 G C 0.887 175.844 174.900 0.094 0.000 1.753 46 G CA -0.198 44.950 45.100 0.080 0.000 1.054 46 G HN 0.395 nan 8.290 nan 0.000 0.544 47 K N -0.133 120.343 120.400 0.126 0.000 2.444 47 K HA 0.088 4.407 4.320 -0.000 0.000 0.193 47 K C 0.449 177.146 176.600 0.162 0.000 1.024 47 K CA -0.207 56.155 56.287 0.126 0.000 1.077 47 K CB 0.303 32.874 32.500 0.117 0.000 0.833 47 K HN 0.208 nan 8.250 nan 0.000 0.517 48 R N -0.795 119.811 120.500 0.177 0.000 3.651 48 R HA -0.192 4.148 4.340 -0.000 0.000 0.292 48 R C 0.730 177.109 176.300 0.132 0.000 1.161 48 R CA 0.331 56.534 56.100 0.172 0.000 0.787 48 R CB -3.236 27.208 30.300 0.240 0.000 1.249 48 R HN 0.227 nan 8.270 nan 0.000 0.476 49 F N 0.816 120.748 119.950 -0.030 0.000 2.091 49 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 49 F C 2.147 177.869 175.800 -0.131 0.000 1.103 49 F CA 2.213 60.167 58.000 -0.076 0.000 1.228 49 F CB -0.084 38.848 39.000 -0.114 0.000 0.984 49 F HN 0.121 nan 8.300 nan 0.000 0.477 50 R N 0.049 120.349 120.500 -0.333 0.000 2.073 50 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 50 R C -0.355 175.775 176.300 -0.283 0.000 1.134 50 R CA 1.961 57.808 56.100 -0.421 0.000 0.952 50 R CB -1.852 28.232 30.300 -0.360 0.000 0.850 50 R HN 0.277 nan 8.270 nan 0.000 0.433 51 P HA -0.191 nan 4.420 nan 0.000 0.216 51 P C 0.504 177.697 177.300 -0.179 0.000 1.153 51 P CA 1.504 64.387 63.100 -0.362 0.000 0.858 51 P CB 0.072 31.300 31.700 -0.788 0.000 0.789 52 K N -0.735 119.594 120.400 -0.119 0.000 2.057 52 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 52 K C 2.079 178.707 176.600 0.047 0.000 1.049 52 K CA 1.140 57.454 56.287 0.046 0.000 0.931 52 K CB -0.706 31.865 32.500 0.119 0.000 0.714 52 K HN 0.131 nan 8.250 nan 0.000 0.440 53 L N -0.160 120.960 121.223 -0.171 0.000 2.046 53 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 53 L C 2.315 179.109 176.870 -0.126 0.000 1.077 53 L CA 1.115 55.821 54.840 -0.223 0.000 0.747 53 L CB -0.390 41.411 42.059 -0.431 0.000 0.896 53 L HN 0.163 nan 8.230 nan 0.000 0.432 54 F N 0.536 120.359 119.950 -0.212 0.000 2.113 54 F HA -0.197 4.329 4.527 -0.000 0.000 0.297 54 F C 2.144 177.879 175.800 -0.108 0.000 1.103 54 F CA 1.511 59.411 58.000 -0.167 0.000 1.248 54 F CB -0.069 38.825 39.000 -0.178 0.000 0.999 54 F HN -0.139 nan 8.300 nan 0.000 0.475 55 L N 0.008 121.183 121.223 -0.081 0.000 2.217 55 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 55 L C 2.795 179.600 176.870 -0.108 0.000 1.107 55 L CA 0.742 55.553 54.840 -0.049 0.000 0.783 55 L CB -1.132 41.076 42.059 0.249 0.000 0.919 55 L HN 0.288 nan 8.230 nan 0.000 0.442 56 A N 0.194 122.883 122.820 -0.219 0.000 1.865 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 56 A C 2.331 179.628 177.584 -0.477 0.000 1.191 56 A CA 2.074 53.703 52.037 -0.680 0.000 0.623 56 A CB -0.860 17.810 19.000 -0.550 0.000 0.826 56 A HN 0.175 nan 8.150 nan 0.000 0.444 57 V N -0.510 119.177 119.914 -0.378 0.000 2.261 57 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 57 V C 2.508 178.385 176.094 -0.362 0.000 1.047 57 V CA 2.018 64.110 62.300 -0.347 0.000 1.015 57 V CB -0.860 30.771 31.823 -0.319 0.000 0.642 57 V HN 0.560 nan 8.190 nan 0.000 0.446 58 L N -0.308 120.642 121.223 -0.456 0.000 2.056 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 58 L C 2.391 179.094 176.870 -0.279 0.000 1.078 58 L CA 2.068 56.641 54.840 -0.444 0.000 0.749 58 L CB -0.594 41.048 42.059 -0.694 0.000 0.901 58 L HN 0.365 nan 8.230 nan 0.000 0.433 59 C N -0.604 118.554 119.300 -0.236 0.000 2.435 59 C HA -0.050 4.409 4.460 -0.000 0.000 0.279 59 C C 2.988 177.869 174.990 -0.182 0.000 1.321 59 C CA 0.489 59.404 59.018 -0.171 0.000 1.752 59 C CB -1.580 26.154 27.740 -0.010 0.000 1.959 59 C HN 0.701 nan 8.230 nan 0.000 0.500 60 A N 0.380 123.065 122.820 -0.226 0.000 1.898 60 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 60 A C 2.064 179.545 177.584 -0.172 0.000 1.181 60 A CA 1.423 53.335 52.037 -0.209 0.000 0.620 60 A CB -0.470 18.387 19.000 -0.238 0.000 0.819 60 A HN 0.613 nan 8.150 nan 0.000 0.442 61 L N -0.617 120.500 121.223 -0.177 0.000 2.375 61 L HA 0.091 4.431 4.340 -0.000 0.000 0.215 61 L C -0.070 176.738 176.870 -0.103 0.000 1.108 61 L CA -0.060 54.701 54.840 -0.132 0.000 0.830 61 L CB 0.055 42.025 42.059 -0.149 0.000 0.959 61 L HN 0.082 nan 8.230 nan 0.000 0.457 62 V N 0.391 120.237 119.914 -0.113 0.000 2.481 62 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 62 V C 0.793 176.835 176.094 -0.086 0.000 1.042 62 V CA -0.874 61.391 62.300 -0.058 0.000 0.928 62 V CB 1.165 32.987 31.823 -0.001 0.000 0.986 62 V HN 0.214 nan 8.190 nan 0.000 0.462 63 G N 2.703 111.465 108.800 -0.063 0.000 2.414 63 G HA2 0.091 4.050 3.960 -0.000 0.000 0.236 63 G HA3 0.091 4.050 3.960 -0.000 0.000 0.236 63 G C 0.556 175.384 174.900 -0.120 0.000 1.293 63 G CA -0.126 44.912 45.100 -0.103 0.000 0.869 63 G HN 0.850 nan 8.290 nan 0.000 0.556 64 Q N 1.063 120.693 119.800 -0.283 0.000 2.124 64 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 64 Q C 2.315 178.287 176.000 -0.046 0.000 0.977 64 Q CA 1.405 56.939 55.803 -0.448 0.000 0.850 64 Q CB 0.024 28.298 28.738 -0.774 0.000 0.901 64 Q HN 0.631 nan 8.270 nan 0.000 0.429 65 K N 0.066 120.460 120.400 -0.011 0.000 2.243 65 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 65 K C 1.340 177.993 176.600 0.089 0.000 1.051 65 K CA 0.612 56.936 56.287 0.061 0.000 0.970 65 K CB 0.283 32.798 32.500 0.026 0.000 0.755 65 K HN 0.140 nan 8.250 nan 0.000 0.465 66 D N 0.333 120.783 120.400 0.083 0.000 2.117 66 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 66 D C 1.677 178.090 176.300 0.189 0.000 0.982 66 D CA 1.057 55.118 54.000 0.103 0.000 0.828 66 D CB -0.134 40.715 40.800 0.082 0.000 0.967 66 D HN 0.172 nan 8.370 nan 0.000 0.464 67 Y N 1.776 122.151 120.300 0.125 0.000 2.224 67 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 67 Y C 2.320 178.354 175.900 0.224 0.000 1.146 67 Y CA 1.458 59.714 58.100 0.260 0.000 1.182 67 Y CB -0.192 38.393 38.460 0.208 0.000 0.983 67 Y HN -0.174 nan 8.280 nan 0.000 0.524 68 S N 0.611 116.506 115.700 0.325 0.000 2.419 68 S HA -0.163 4.306 4.470 -0.000 0.000 0.233 68 S C 1.562 176.163 174.600 0.001 0.000 1.016 68 S CA 1.208 59.517 58.200 0.181 0.000 0.974 68 S CB -0.369 62.960 63.200 0.215 0.000 0.786 68 S HN 0.552 nan 8.310 nan 0.000 0.492 69 N N 1.549 120.242 118.700 -0.011 0.000 2.188 69 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 69 N C 1.158 176.565 175.510 -0.173 0.000 1.018 69 N CA 0.892 53.903 53.050 -0.066 0.000 0.858 69 N CB -0.072 38.393 38.487 -0.037 0.000 0.989 69 N HN 0.480 nan 8.380 nan 0.000 0.426 70 Q N -0.326 119.299 119.800 -0.292 0.000 2.175 70 Q HA 0.187 4.526 4.340 -0.000 0.000 0.225 70 Q C 1.038 176.572 176.000 -0.775 0.000 0.837 70 Q CA -0.231 55.237 55.803 -0.559 0.000 1.032 70 Q CB 0.797 29.073 28.738 -0.770 0.000 1.137 70 Q HN 0.333 nan 8.270 nan 0.000 0.483 71 Q N 0.350 119.793 119.800 -0.595 0.000 2.112 71 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 71 Q C 1.253 176.768 176.000 -0.809 0.000 0.987 71 Q CA 1.824 57.154 55.803 -0.788 0.000 0.858 71 Q CB 0.183 28.545 28.738 -0.628 0.000 0.905 71 Q HN 0.325 nan 8.270 nan 0.000 0.420 72 T N 1.203 115.452 114.554 -0.509 0.000 2.746 72 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 72 T C 1.444 175.978 174.700 -0.277 0.000 1.039 72 T CA 1.408 63.312 62.100 -0.327 0.000 1.142 72 T CB -0.083 68.731 68.868 -0.089 0.000 0.866 72 T HN 0.358 nan 8.240 nan 0.000 0.444 73 E N 0.690 120.694 120.200 -0.327 0.000 2.072 73 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 73 E C 2.007 178.495 176.600 -0.187 0.000 0.985 73 E CA 1.201 57.435 56.400 -0.276 0.000 0.801 73 E CB -0.628 28.842 29.700 -0.384 0.000 0.750 73 E HN 0.592 nan 8.360 nan 0.000 0.452 74 Y N 0.059 120.271 120.300 -0.146 0.000 2.224 74 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 74 Y C 2.235 178.239 175.900 0.174 0.000 1.146 74 Y CA 0.321 58.438 58.100 0.029 0.000 1.182 74 Y CB -0.625 37.784 38.460 -0.084 0.000 0.983 74 Y HN -0.016 nan 8.280 nan 0.000 0.524 75 F N 1.008 120.908 119.950 -0.083 0.000 2.186 75 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 75 F C 2.084 177.751 175.800 -0.222 0.000 1.090 75 F CA 1.067 58.894 58.000 -0.289 0.000 1.307 75 F CB -0.864 37.537 39.000 -0.997 0.000 1.019 75 F HN 0.172 nan 8.300 nan 0.000 0.489 76 K N 0.304 120.708 120.400 0.006 0.000 2.097 76 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 76 K C 2.069 178.668 176.600 -0.002 0.000 1.050 76 K CA 1.501 57.858 56.287 0.116 0.000 0.938 76 K CB -0.726 31.851 32.500 0.128 0.000 0.718 76 K HN 0.248 nan 8.250 nan 0.000 0.442 77 I N 2.224 122.755 120.570 -0.064 0.000 2.163 77 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 77 I C 2.792 178.616 176.117 -0.490 0.000 1.085 77 I CA 1.359 62.512 61.300 -0.246 0.000 1.347 77 I CB -0.576 37.298 38.000 -0.209 0.000 1.044 77 I HN 0.199 nan 8.210 nan 0.000 0.408 78 A N 0.689 123.198 122.820 -0.518 0.000 1.902 78 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 78 A C 2.256 179.709 177.584 -0.218 0.000 1.181 78 A CA 1.511 53.199 52.037 -0.582 0.000 0.623 78 A CB -0.771 17.927 19.000 -0.502 0.000 0.818 78 A HN 0.378 nan 8.150 nan 0.000 0.443 79 L N 0.807 122.118 121.223 0.148 0.000 2.083 79 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 79 L C 2.780 179.692 176.870 0.071 0.000 1.083 79 L CA 2.666 57.680 54.840 0.290 0.000 0.752 79 L CB -0.782 41.497 42.059 0.368 0.000 0.899 79 L HN 0.531 nan 8.230 nan 0.000 0.433 80 S N -0.651 115.013 115.700 -0.060 0.000 2.383 80 S HA -0.221 4.248 4.470 -0.000 0.000 0.229 80 S C 2.061 176.565 174.600 -0.160 0.000 1.030 80 S CA 1.675 59.786 58.200 -0.149 0.000 1.002 80 S CB -0.950 62.114 63.200 -0.227 0.000 0.829 80 S HN 0.525 nan 8.310 nan 0.000 0.467 81 I N 1.274 121.736 120.570 -0.180 0.000 2.315 81 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 81 I C 2.914 179.001 176.117 -0.050 0.000 1.117 81 I CA 1.654 62.860 61.300 -0.156 0.000 1.404 81 I CB -0.432 37.425 38.000 -0.239 0.000 1.071 81 I HN 0.335 nan 8.210 nan 0.000 0.419 82 E N 0.698 120.895 120.200 -0.004 0.000 2.107 82 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 82 E C 2.229 178.864 176.600 0.059 0.000 0.982 82 E CA 1.253 57.703 56.400 0.085 0.000 0.809 82 E CB -0.207 29.593 29.700 0.167 0.000 0.756 82 E HN 0.444 nan 8.360 nan 0.000 0.459 83 C N -0.095 119.225 119.300 0.034 0.000 2.429 83 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 83 C C 2.555 177.587 174.990 0.071 0.000 1.262 83 C CA 0.610 59.647 59.018 0.030 0.000 1.733 83 C CB -1.041 26.769 27.740 0.117 0.000 2.010 83 C HN 0.448 nan 8.230 nan 0.000 0.483 84 L N 0.380 121.645 121.223 0.070 0.000 2.017 84 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 84 L C 2.616 179.548 176.870 0.103 0.000 1.073 84 L CA 2.277 57.219 54.840 0.170 0.000 0.745 84 L CB -0.958 41.139 42.059 0.064 0.000 0.894 84 L HN 0.470 nan 8.230 nan 0.000 0.432 85 H N -0.989 118.057 119.070 -0.040 0.000 2.289 85 H HA -0.179 4.376 4.556 -0.000 0.000 0.296 85 H C 2.016 177.290 175.328 -0.090 0.000 1.091 85 H CA 2.492 58.495 56.048 -0.075 0.000 1.274 85 H CB -0.543 29.188 29.762 -0.053 0.000 1.364 85 H HN 0.352 nan 8.280 nan 0.000 0.490 86 T N 0.385 114.790 114.554 -0.247 0.000 2.720 86 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 86 T C 1.750 176.346 174.700 -0.175 0.000 1.037 86 T CA 1.629 63.566 62.100 -0.272 0.000 1.144 86 T CB -0.845 67.904 68.868 -0.198 0.000 0.864 86 T HN 0.636 nan 8.240 nan 0.000 0.444 87 Y N 3.081 123.293 120.300 -0.147 0.000 2.165 87 Y HA -0.194 4.355 4.550 -0.000 0.000 0.286 87 Y C 2.556 178.380 175.900 -0.127 0.000 1.155 87 Y CA 1.379 59.390 58.100 -0.148 0.000 1.164 87 Y CB -1.088 37.286 38.460 -0.144 0.000 0.978 87 Y HN 0.270 nan 8.280 nan 0.000 0.513 88 S N 0.617 115.842 115.700 -0.792 0.000 2.383 88 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 88 S C 1.933 176.376 174.600 -0.262 0.000 1.026 88 S CA 1.401 59.165 58.200 -0.726 0.000 0.981 88 S CB -1.071 61.811 63.200 -0.531 0.000 0.818 88 S HN 0.575 nan 8.310 nan 0.000 0.472 89 L N 0.641 121.727 121.223 -0.228 0.000 2.056 89 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 89 L C 2.676 179.544 176.870 -0.005 0.000 1.078 89 L CA 1.270 56.042 54.840 -0.114 0.000 0.749 89 L CB -0.688 41.262 42.059 -0.181 0.000 0.901 89 L HN 0.290 nan 8.230 nan 0.000 0.433 90 I N -0.729 119.852 120.570 0.018 0.000 2.163 90 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 90 I C 2.586 178.851 176.117 0.246 0.000 1.085 90 I CA 1.590 62.975 61.300 0.142 0.000 1.347 90 I CB -0.509 37.588 38.000 0.161 0.000 1.044 90 I HN 0.307 nan 8.210 nan 0.000 0.408 91 H N -0.498 118.606 119.070 0.057 0.000 2.387 91 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 91 H C 1.860 177.201 175.328 0.022 0.000 1.090 91 H CA 1.492 57.578 56.048 0.064 0.000 1.332 91 H CB 0.005 29.842 29.762 0.125 0.000 1.386 91 H HN 0.346 nan 8.280 nan 0.000 0.516 92 D N 0.425 120.890 120.400 0.108 0.000 2.149 92 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 92 D C 1.490 177.822 176.300 0.053 0.000 0.990 92 D CA 1.216 55.251 54.000 0.059 0.000 0.839 92 D CB -0.092 40.733 40.800 0.043 0.000 0.948 92 D HN 0.246 nan 8.370 nan 0.000 0.460 93 D N -0.455 119.994 120.400 0.082 0.000 2.312 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 93 D C 0.512 176.839 176.300 0.045 0.000 0.964 93 D CA 0.076 54.150 54.000 0.124 0.000 0.877 93 D CB -0.087 40.841 40.800 0.213 0.000 0.924 93 D HN 0.324 nan 8.370 nan 0.000 0.515 94 L N 1.207 122.359 121.223 -0.118 0.000 2.499 94 L HA -0.029 4.311 4.340 -0.000 0.000 0.281 94 L C -0.990 175.697 176.870 -0.305 0.000 1.234 94 L CA -1.074 53.525 54.840 -0.402 0.000 0.839 94 L CB 0.022 41.929 42.059 -0.253 0.000 1.104 94 L HN -0.162 nan 8.230 nan 0.000 0.500 95 P HA -0.216 nan 4.420 nan 0.000 0.216 95 P C 1.621 178.866 177.300 -0.091 0.000 1.157 95 P CA 1.637 64.646 63.100 -0.152 0.000 0.880 95 P CB -0.121 31.508 31.700 -0.118 0.000 0.791 96 C N -3.677 115.564 119.300 -0.098 0.000 2.437 96 C HA 0.089 4.549 4.460 -0.000 0.000 0.283 96 C C 1.991 176.952 174.990 -0.048 0.000 1.424 96 C CA 0.216 59.196 59.018 -0.064 0.000 1.782 96 C CB -1.907 25.795 27.740 -0.064 0.000 1.833 96 C HN 0.078 nan 8.230 nan 0.000 0.532 97 M N 0.535 120.103 119.600 -0.053 0.000 2.314 97 M HA 0.226 4.706 4.480 -0.000 0.000 0.206 97 M C 1.470 177.765 176.300 -0.009 0.000 1.539 97 M CA 0.221 55.508 55.300 -0.022 0.000 1.845 97 M CB -0.191 32.401 32.600 -0.012 0.000 1.080 97 M HN -0.060 nan 8.290 nan 0.000 0.885 98 D N 0.586 120.990 120.400 0.007 0.000 2.323 98 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 98 D C -0.136 176.182 176.300 0.030 0.000 0.973 98 D CA 0.702 54.717 54.000 0.025 0.000 0.874 98 D CB -0.180 40.646 40.800 0.043 0.000 0.930 98 D HN 0.387 nan 8.370 nan 0.000 0.521 99 N N 0.093 118.805 118.700 0.019 0.000 2.746 99 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 99 N C -1.078 174.504 175.510 0.120 0.000 1.055 99 N CA 0.681 53.759 53.050 0.047 0.000 0.699 99 N CB -1.218 37.284 38.487 0.025 0.000 0.919 99 N HN 0.136 nan 8.380 nan 0.000 0.548 100 A N 0.122 123.047 122.820 0.175 0.000 2.260 100 A HA 0.781 5.101 4.320 -0.000 0.000 0.308 100 A C 1.355 179.011 177.584 0.118 0.000 1.254 100 A CA 0.149 52.266 52.037 0.133 0.000 0.874 100 A CB 0.831 19.893 19.000 0.104 0.000 1.153 100 A HN 0.620 nan 8.150 nan 0.000 0.527 101 A N 2.985 125.826 122.820 0.034 0.000 2.014 101 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 101 A C 0.630 178.160 177.584 -0.091 0.000 1.163 101 A CA 0.980 52.981 52.037 -0.060 0.000 0.652 101 A CB -0.237 18.737 19.000 -0.044 0.000 0.808 101 A HN 0.719 nan 8.150 nan 0.000 0.449 102 L N -1.401 119.801 121.223 -0.036 0.000 2.409 102 L HA 0.617 4.956 4.340 -0.000 0.000 0.262 102 L C -0.473 176.404 176.870 0.011 0.000 0.992 102 L CA -0.991 53.833 54.840 -0.026 0.000 0.817 102 L CB 2.275 44.319 42.059 -0.025 0.000 1.350 102 L HN 0.147 nan 8.230 nan 0.000 0.411 103 R N 2.451 122.967 120.500 0.027 0.000 2.473 103 R HA 0.655 4.995 4.340 -0.000 0.000 0.303 103 R C -0.034 176.292 176.300 0.044 0.000 1.002 103 R CA -0.395 55.727 56.100 0.036 0.000 0.884 103 R CB 0.879 31.200 30.300 0.034 0.000 1.173 103 R HN 0.672 nan 8.270 nan 0.000 0.464 104 R N 1.833 122.353 120.500 0.034 0.000 3.943 104 R HA -0.342 3.998 4.340 -0.000 0.000 0.368 104 R C 0.280 176.598 176.300 0.031 0.000 0.242 104 R CA 1.597 57.717 56.100 0.032 0.000 1.197 104 R CB -1.470 28.850 30.300 0.034 0.000 0.990 104 R HN 0.614 nan 8.270 nan 0.000 0.565 105 N N 0.252 118.979 118.700 0.045 0.000 2.322 105 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 105 N C -0.286 175.245 175.510 0.035 0.000 1.088 105 N CA 0.389 53.458 53.050 0.032 0.000 0.885 105 N CB 0.222 38.725 38.487 0.027 0.000 1.013 105 N HN 0.283 nan 8.380 nan 0.000 0.472 106 H N 0.912 119.961 119.070 -0.034 0.000 2.582 106 H HA 0.260 4.816 4.556 -0.000 0.000 0.345 106 H C -2.124 173.166 175.328 -0.063 0.000 1.104 106 H CA -1.623 54.398 56.048 -0.046 0.000 1.390 106 H CB 0.855 30.593 29.762 -0.040 0.000 1.461 106 H HN 0.077 nan 8.280 nan 0.000 0.551 107 P HA -0.011 nan 4.420 nan 0.000 0.268 107 P C -0.441 176.810 177.300 -0.082 0.000 1.205 107 P CA -0.245 62.736 63.100 -0.198 0.000 0.771 107 P CB 0.512 32.030 31.700 -0.302 0.000 0.858 108 T N -0.080 114.392 114.554 -0.138 0.000 2.868 108 T HA 0.192 4.541 4.350 -0.000 0.000 0.292 108 T C 1.681 176.295 174.700 -0.143 0.000 1.028 108 T CA -0.708 61.319 62.100 -0.122 0.000 1.059 108 T CB 0.254 68.997 68.868 -0.209 0.000 0.991 108 T HN 0.215 nan 8.240 nan 0.000 0.531 109 L N 1.193 122.442 121.223 0.042 0.000 2.079 109 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 109 L C 2.946 179.920 176.870 0.173 0.000 1.081 109 L CA 1.607 56.565 54.840 0.198 0.000 0.752 109 L CB -0.747 41.466 42.059 0.257 0.000 0.896 109 L HN 0.867 nan 8.230 nan 0.000 0.433 110 H N -1.183 117.953 119.070 0.110 0.000 2.502 110 H HA 0.101 4.657 4.556 -0.000 0.000 0.283 110 H C 2.054 177.401 175.328 0.032 0.000 1.015 110 H CA 0.949 57.049 56.048 0.086 0.000 1.298 110 H CB -0.075 29.729 29.762 0.069 0.000 1.411 110 H HN 0.286 nan 8.280 nan 0.000 0.556 111 A N 1.748 124.320 122.820 -0.414 0.000 1.874 111 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 111 A C 2.483 179.922 177.584 -0.241 0.000 1.189 111 A CA 1.315 53.186 52.037 -0.277 0.000 0.615 111 A CB -0.342 18.455 19.000 -0.337 0.000 0.830 111 A HN 0.365 nan 8.150 nan 0.000 0.443 112 K N -2.382 117.817 120.400 -0.335 0.000 2.103 112 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 112 K C 0.948 177.128 176.600 -0.700 0.000 1.052 112 K CA 1.297 57.247 56.287 -0.563 0.000 0.945 112 K CB -0.153 31.884 32.500 -0.771 0.000 0.722 112 K HN 0.557 nan 8.250 nan 0.000 0.443 113 Y N -0.118 120.065 120.300 -0.196 0.000 2.710 113 Y HA 0.230 4.780 4.550 -0.000 0.000 0.117 113 Y C 0.236 176.098 175.900 -0.063 0.000 0.875 113 Y CA -0.242 57.672 58.100 -0.310 0.000 1.795 113 Y CB 0.111 38.350 38.460 -0.369 0.000 1.154 113 Y HN 0.089 nan 8.280 nan 0.000 0.308 114 D N -0.755 119.815 120.400 0.283 0.000 2.596 114 D HA 0.113 4.752 4.640 -0.000 0.000 0.262 114 D C 0.298 176.746 176.300 0.246 0.000 1.210 114 D CA -0.393 53.749 54.000 0.237 0.000 0.873 114 D CB 1.947 42.894 40.800 0.245 0.000 1.408 114 D HN 0.419 nan 8.370 nan 0.000 0.441 115 E N 0.164 120.482 120.200 0.196 0.000 2.058 115 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 115 E C 1.388 178.065 176.600 0.128 0.000 0.997 115 E CA 2.058 58.548 56.400 0.150 0.000 0.801 115 E CB -0.002 29.743 29.700 0.075 0.000 0.746 115 E HN 0.514 nan 8.360 nan 0.000 0.450 116 T N -0.062 114.569 114.554 0.129 0.000 2.746 116 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 116 T C 1.872 176.655 174.700 0.139 0.000 1.039 116 T CA 1.748 63.916 62.100 0.115 0.000 1.142 116 T CB -0.493 68.441 68.868 0.110 0.000 0.866 116 T HN 0.248 nan 8.240 nan 0.000 0.444 117 T N 1.876 116.543 114.554 0.188 0.000 2.720 117 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 117 T C 2.352 177.152 174.700 0.168 0.000 1.037 117 T CA 1.186 63.395 62.100 0.181 0.000 1.144 117 T CB -0.515 68.527 68.868 0.290 0.000 0.864 117 T HN 0.438 nan 8.240 nan 0.000 0.444 118 A N 0.996 123.941 122.820 0.207 0.000 1.877 118 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 118 A C 2.592 180.324 177.584 0.246 0.000 1.186 118 A CA 1.450 53.625 52.037 0.231 0.000 0.620 118 A CB -1.079 18.088 19.000 0.278 0.000 0.822 118 A HN 0.340 nan 8.150 nan 0.000 0.443 119 V N 0.211 120.239 119.914 0.189 0.000 2.252 119 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 119 V C 2.580 178.878 176.094 0.341 0.000 1.056 119 V CA 2.181 64.621 62.300 0.233 0.000 1.022 119 V CB -0.831 31.031 31.823 0.066 0.000 0.641 119 V HN 0.569 nan 8.190 nan 0.000 0.445 120 L N -1.033 120.302 121.223 0.185 0.000 2.141 120 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 120 L C 2.308 179.248 176.870 0.117 0.000 1.094 120 L CA 1.396 56.311 54.840 0.124 0.000 0.763 120 L CB -0.384 41.713 42.059 0.062 0.000 0.908 120 L HN 0.284 nan 8.230 nan 0.000 0.437 121 I N -0.404 120.249 120.570 0.138 0.000 2.353 121 I HA -0.150 4.019 4.170 -0.000 0.000 0.248 121 I C 2.617 178.810 176.117 0.126 0.000 1.119 121 I CA 1.124 62.515 61.300 0.152 0.000 1.417 121 I CB -0.681 37.399 38.000 0.133 0.000 1.078 121 I HN 0.237 nan 8.210 nan 0.000 0.421 122 G N 0.823 109.701 108.800 0.130 0.000 2.476 122 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 122 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 122 G C 1.244 176.016 174.900 -0.214 0.000 1.164 122 G CA 1.223 46.297 45.100 -0.042 0.000 0.768 122 G HN 0.293 nan 8.290 nan 0.000 0.560 123 D N 0.936 121.281 120.400 -0.091 0.000 2.144 123 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 123 D C 2.798 179.061 176.300 -0.062 0.000 0.984 123 D CA 1.242 55.170 54.000 -0.120 0.000 0.834 123 D CB -0.485 40.326 40.800 0.018 0.000 0.955 123 D HN 0.336 nan 8.370 nan 0.000 0.465 124 A N 0.659 123.513 122.820 0.056 0.000 1.898 124 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 124 A C 2.392 180.152 177.584 0.293 0.000 1.181 124 A CA 0.751 52.888 52.037 0.166 0.000 0.620 124 A CB -0.757 18.372 19.000 0.214 0.000 0.819 124 A HN 0.177 nan 8.150 nan 0.000 0.442 125 L N -0.172 121.201 121.223 0.249 0.000 2.083 125 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 125 L C 2.580 179.521 176.870 0.118 0.000 1.083 125 L CA 1.362 56.328 54.840 0.210 0.000 0.752 125 L CB -0.629 41.468 42.059 0.064 0.000 0.899 125 L HN 0.481 nan 8.230 nan 0.000 0.433 126 N N 0.056 118.670 118.700 -0.143 0.000 2.018 126 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 126 N C 1.727 177.280 175.510 0.071 0.000 1.043 126 N CA 2.434 55.312 53.050 -0.287 0.000 0.856 126 N CB -0.331 37.650 38.487 -0.843 0.000 1.042 126 N HN 0.166 nan 8.380 nan 0.000 0.423 127 T N -0.639 113.991 114.554 0.126 0.000 2.821 127 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 127 T C 1.647 176.521 174.700 0.289 0.000 1.046 127 T CA 0.947 63.198 62.100 0.252 0.000 1.139 127 T CB -0.512 68.446 68.868 0.150 0.000 0.871 127 T HN 0.366 nan 8.240 nan 0.000 0.454 128 Y N 1.950 122.337 120.300 0.145 0.000 2.224 128 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 128 Y C 2.666 178.607 175.900 0.069 0.000 1.146 128 Y CA 1.164 59.363 58.100 0.165 0.000 1.182 128 Y CB -0.205 38.459 38.460 0.341 0.000 0.983 128 Y HN 0.142 nan 8.280 nan 0.000 0.524 129 S N 0.368 116.032 115.700 -0.061 0.000 2.372 129 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 129 S C 1.544 175.853 174.600 -0.485 0.000 1.044 129 S CA 2.037 60.014 58.200 -0.372 0.000 1.050 129 S CB -0.816 62.017 63.200 -0.612 0.000 0.901 129 S HN 0.484 nan 8.310 nan 0.000 0.447 130 F N 1.377 121.310 119.950 -0.028 0.000 2.259 130 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 130 F C 2.447 178.212 175.800 -0.059 0.000 1.088 130 F CA 0.745 58.726 58.000 -0.033 0.000 1.358 130 F CB -0.569 38.427 39.000 -0.007 0.000 1.040 130 F HN 0.245 nan 8.300 nan 0.000 0.505 131 E N 0.988 121.211 120.200 0.039 0.000 2.051 131 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 131 E C 2.194 178.706 176.600 -0.148 0.000 0.991 131 E CA 1.208 57.584 56.400 -0.040 0.000 0.799 131 E CB -0.304 29.383 29.700 -0.021 0.000 0.748 131 E HN 0.391 nan 8.360 nan 0.000 0.449 132 L N 0.267 121.289 121.223 -0.335 0.000 2.012 132 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 132 L C 2.595 179.388 176.870 -0.129 0.000 1.073 132 L CA 0.655 55.328 54.840 -0.279 0.000 0.748 132 L CB -0.358 41.489 42.059 -0.354 0.000 0.891 132 L HN 0.295 nan 8.230 nan 0.000 0.431 133 L N -0.298 120.855 121.223 -0.118 0.000 2.046 133 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 133 L C 2.847 179.711 176.870 -0.010 0.000 1.077 133 L CA 2.203 57.008 54.840 -0.059 0.000 0.747 133 L CB -0.685 41.349 42.059 -0.042 0.000 0.896 133 L HN 0.399 nan 8.230 nan 0.000 0.432 134 S N -1.872 113.836 115.700 0.012 0.000 2.481 134 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 134 S C 1.567 176.172 174.600 0.008 0.000 0.996 134 S CA 0.776 58.992 58.200 0.026 0.000 0.942 134 S CB -0.536 62.693 63.200 0.047 0.000 0.768 134 S HN 0.521 nan 8.310 nan 0.000 0.520 135 N N 1.751 120.447 118.700 -0.005 0.000 2.336 135 N HA 0.278 5.017 4.740 -0.000 0.000 0.189 135 N C 0.261 175.768 175.510 -0.005 0.000 1.113 135 N CA 0.444 53.493 53.050 -0.001 0.000 0.858 135 N CB 0.326 38.815 38.487 0.004 0.000 0.970 135 N HN 0.543 nan 8.380 nan 0.000 0.471 136 A N 0.932 123.743 122.820 -0.016 0.000 2.409 136 A HA 0.289 4.609 4.320 -0.000 0.000 0.262 136 A C 0.556 178.111 177.584 -0.048 0.000 1.113 136 A CA -0.220 51.798 52.037 -0.033 0.000 0.790 136 A CB 0.092 19.071 19.000 -0.034 0.000 1.046 136 A HN 0.244 nan 8.150 nan 0.000 0.496 137 L N 4.062 125.239 121.223 -0.076 0.000 2.583 137 L HA 0.210 4.549 4.340 -0.000 0.000 0.239 137 L C -0.320 176.490 176.870 -0.100 0.000 1.347 137 L CA 0.103 54.898 54.840 -0.075 0.000 1.246 137 L CB -1.111 40.906 42.059 -0.070 0.000 1.496 137 L HN 0.589 nan 8.230 nan 0.000 0.413 138 L N -0.818 120.355 121.223 -0.082 0.000 2.347 138 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 138 L C 0.534 177.376 176.870 -0.047 0.000 1.019 138 L CA -1.063 53.732 54.840 -0.074 0.000 0.806 138 L CB 1.062 43.087 42.059 -0.056 0.000 1.339 138 L HN 0.177 nan 8.230 nan 0.000 0.463 139 E N -0.026 120.145 120.200 -0.049 0.000 2.413 139 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 139 E C 0.823 177.394 176.600 -0.049 0.000 1.015 139 E CA 0.222 56.613 56.400 -0.016 0.000 0.916 139 E CB 0.887 30.612 29.700 0.041 0.000 0.947 139 E HN 0.652 nan 8.360 nan 0.000 0.440 140 S N 2.579 118.303 115.700 0.040 0.000 2.399 140 S HA -0.278 4.191 4.470 -0.000 0.000 0.231 140 S C 1.851 176.481 174.600 0.050 0.000 1.022 140 S CA 1.699 59.923 58.200 0.040 0.000 0.983 140 S CB -0.528 62.709 63.200 0.061 0.000 0.803 140 S HN 0.791 nan 8.310 nan 0.000 0.480 141 H N 1.435 120.520 119.070 0.025 0.000 2.421 141 H HA 0.110 4.665 4.556 -0.000 0.000 0.298 141 H C 1.888 177.241 175.328 0.040 0.000 1.087 141 H CA 1.329 57.393 56.048 0.028 0.000 1.330 141 H CB -0.366 29.408 29.762 0.020 0.000 1.388 141 H HN 0.324 nan 8.280 nan 0.000 0.526 142 I N 1.049 121.292 120.570 -0.545 0.000 2.163 142 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 142 I C 2.236 178.306 176.117 -0.079 0.000 1.081 142 I CA 0.859 61.975 61.300 -0.307 0.000 1.353 142 I CB -0.720 37.118 38.000 -0.271 0.000 1.054 142 I HN 0.326 nan 8.210 nan 0.000 0.407 143 I N 0.842 121.380 120.570 -0.053 0.000 2.118 143 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 143 I C 2.843 178.980 176.117 0.034 0.000 1.070 143 I CA 1.306 62.609 61.300 0.004 0.000 1.327 143 I CB -1.425 36.579 38.000 0.005 0.000 1.034 143 I HN 0.030 nan 8.210 nan 0.000 0.405 144 V N 1.004 120.939 119.914 0.036 0.000 2.282 144 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 144 V C 2.638 178.771 176.094 0.065 0.000 1.057 144 V CA 1.820 64.152 62.300 0.054 0.000 1.032 144 V CB -0.610 31.248 31.823 0.058 0.000 0.645 144 V HN 0.387 nan 8.190 nan 0.000 0.447 145 E N -0.012 120.227 120.200 0.064 0.000 2.077 145 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 145 E C 2.185 178.846 176.600 0.102 0.000 0.989 145 E CA 1.208 57.658 56.400 0.083 0.000 0.800 145 E CB -0.400 29.351 29.700 0.084 0.000 0.746 145 E HN 0.556 nan 8.360 nan 0.000 0.452 146 L N 0.394 121.672 121.223 0.092 0.000 2.083 146 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 146 L C 2.524 179.462 176.870 0.113 0.000 1.083 146 L CA 0.882 55.780 54.840 0.097 0.000 0.752 146 L CB -0.443 41.661 42.059 0.075 0.000 0.899 146 L HN 0.076 nan 8.230 nan 0.000 0.433 147 I N -0.416 120.231 120.570 0.128 0.000 2.252 147 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 147 I C 2.559 178.778 176.117 0.171 0.000 1.102 147 I CA 1.207 62.626 61.300 0.199 0.000 1.385 147 I CB -0.333 37.776 38.000 0.180 0.000 1.064 147 I HN 0.192 nan 8.210 nan 0.000 0.414 148 K N 0.990 121.457 120.400 0.113 0.000 2.044 148 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 148 K C 2.107 178.777 176.600 0.115 0.000 1.049 148 K CA 1.653 57.997 56.287 0.094 0.000 0.927 148 K CB -0.266 32.283 32.500 0.082 0.000 0.713 148 K HN 0.283 nan 8.250 nan 0.000 0.443 149 I N 0.641 121.288 120.570 0.128 0.000 2.142 149 I HA -0.280 3.889 4.170 -0.000 0.000 0.240 149 I C 2.379 178.566 176.117 0.116 0.000 1.078 149 I CA 0.744 62.117 61.300 0.123 0.000 1.343 149 I CB -0.193 37.882 38.000 0.126 0.000 1.046 149 I HN 0.102 nan 8.210 nan 0.000 0.405 150 L N 0.679 121.986 121.223 0.139 0.000 2.046 150 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 150 L C 2.768 179.796 176.870 0.263 0.000 1.077 150 L CA 2.259 57.189 54.840 0.151 0.000 0.747 150 L CB -0.597 41.520 42.059 0.098 0.000 0.896 150 L HN 0.372 nan 8.230 nan 0.000 0.432 151 S N -0.816 115.087 115.700 0.339 0.000 2.387 151 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 151 S C 2.124 176.812 174.600 0.147 0.000 1.026 151 S CA 0.685 59.042 58.200 0.261 0.000 0.972 151 S CB -0.953 62.260 63.200 0.021 0.000 0.814 151 S HN 0.464 nan 8.310 nan 0.000 0.477 152 A N 2.957 125.846 122.820 0.115 0.000 1.902 152 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 152 A C 2.218 179.858 177.584 0.092 0.000 1.181 152 A CA 1.557 53.649 52.037 0.091 0.000 0.623 152 A CB -0.758 18.291 19.000 0.082 0.000 0.818 152 A HN 0.603 nan 8.150 nan 0.000 0.443 153 N N -0.374 118.379 118.700 0.089 0.000 2.300 153 N HA -0.070 4.669 4.740 -0.000 0.000 0.179 153 N C 1.768 177.328 175.510 0.084 0.000 1.016 153 N CA 1.172 54.258 53.050 0.061 0.000 0.876 153 N CB -0.308 38.194 38.487 0.024 0.000 0.979 153 N HN 0.479 nan 8.380 nan 0.000 0.432 154 G N 0.082 108.960 108.800 0.130 0.000 2.650 154 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 154 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 154 G C 0.809 175.826 174.900 0.196 0.000 1.136 154 G CA 0.520 45.722 45.100 0.170 0.000 0.789 154 G HN 0.333 nan 8.290 nan 0.000 0.536 155 G N -0.019 108.881 108.800 0.167 0.000 2.736 155 G HA2 0.366 4.326 3.960 -0.000 0.000 0.229 155 G HA3 0.366 4.326 3.960 -0.000 0.000 0.229 155 G C 0.844 175.820 174.900 0.128 0.000 1.380 155 G CA -0.246 44.945 45.100 0.151 0.000 1.040 155 G HN -0.002 nan 8.290 nan 0.000 0.568 156 I N -0.413 120.219 120.570 0.103 0.000 2.335 156 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 156 I C 2.309 178.482 176.117 0.093 0.000 1.129 156 I CA 1.538 62.891 61.300 0.089 0.000 1.402 156 I CB -0.029 38.010 38.000 0.065 0.000 1.069 156 I HN 0.398 nan 8.210 nan 0.000 0.424 157 K N -0.375 120.086 120.400 0.101 0.000 2.426 157 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 157 K C 1.341 178.052 176.600 0.185 0.000 1.028 157 K CA 0.557 56.917 56.287 0.122 0.000 1.047 157 K CB 0.205 32.768 32.500 0.105 0.000 0.821 157 K HN 0.512 nan 8.250 nan 0.000 0.513 158 G N 0.621 109.519 108.800 0.163 0.000 3.069 158 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.205 158 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.205 158 G C 0.841 175.839 174.900 0.163 0.000 1.771 158 G CA -0.292 44.907 45.100 0.164 0.000 0.739 158 G HN -0.007 nan 8.290 nan 0.000 0.784 159 M N 0.069 119.738 119.600 0.115 0.000 2.144 159 M HA 0.007 4.486 4.480 -0.000 0.000 0.260 159 M C 2.340 178.706 176.300 0.110 0.000 1.067 159 M CA 1.524 56.885 55.300 0.102 0.000 1.095 159 M CB -0.283 32.365 32.600 0.078 0.000 1.365 159 M HN 0.343 nan 8.290 nan 0.000 0.406 160 I N -0.336 120.306 120.570 0.120 0.000 2.333 160 I HA -0.250 3.919 4.170 -0.000 0.000 0.246 160 I C 2.258 178.434 176.117 0.098 0.000 1.106 160 I CA 0.475 61.846 61.300 0.117 0.000 1.411 160 I CB -0.452 37.632 38.000 0.139 0.000 1.082 160 I HN 0.343 nan 8.210 nan 0.000 0.420 161 L N 1.508 122.786 121.223 0.092 0.000 2.013 161 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 161 L C 2.321 179.237 176.870 0.077 0.000 1.073 161 L CA 2.457 57.336 54.840 0.064 0.000 0.753 161 L CB -1.338 40.731 42.059 0.017 0.000 0.890 161 L HN 0.211 nan 8.230 nan 0.000 0.432 162 G N -1.636 107.225 108.800 0.102 0.000 2.446 162 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.217 162 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.217 162 G C 1.493 176.452 174.900 0.099 0.000 1.168 162 G CA 0.895 46.064 45.100 0.115 0.000 0.771 162 G HN 0.496 nan 8.290 nan 0.000 0.551 163 Q N 0.782 120.640 119.800 0.097 0.000 2.050 163 Q HA 0.065 4.404 4.340 -0.000 0.000 0.202 163 Q C 2.722 178.773 176.000 0.086 0.000 0.980 163 Q CA 2.102 57.958 55.803 0.088 0.000 0.840 163 Q CB -0.744 28.042 28.738 0.081 0.000 0.898 163 Q HN 0.376 nan 8.270 nan 0.000 0.424 164 A N 0.122 122.991 122.820 0.082 0.000 1.877 164 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 164 A C 2.165 179.802 177.584 0.089 0.000 1.186 164 A CA 1.521 53.598 52.037 0.067 0.000 0.620 164 A CB -0.897 18.124 19.000 0.035 0.000 0.822 164 A HN 0.459 nan 8.150 nan 0.000 0.443 165 L N -0.622 120.680 121.223 0.132 0.000 2.013 165 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 165 L C 2.450 179.481 176.870 0.269 0.000 1.073 165 L CA 1.900 56.897 54.840 0.261 0.000 0.753 165 L CB -0.662 41.558 42.059 0.269 0.000 0.890 165 L HN 0.401 nan 8.230 nan 0.000 0.432 166 D N -0.791 119.700 120.400 0.152 0.000 2.149 166 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 166 D C 2.119 178.482 176.300 0.104 0.000 0.990 166 D CA 1.282 55.348 54.000 0.110 0.000 0.839 166 D CB 0.044 40.889 40.800 0.075 0.000 0.948 166 D HN 0.354 nan 8.370 nan 0.000 0.460 167 C N -0.892 118.462 119.300 0.089 0.000 2.519 167 C HA 0.034 4.494 4.460 -0.000 0.000 0.281 167 C C 2.352 177.351 174.990 0.015 0.000 1.331 167 C CA -0.082 58.967 59.018 0.051 0.000 1.725 167 C CB -1.260 26.508 27.740 0.047 0.000 2.079 167 C HN 0.390 nan 8.230 nan 0.000 0.496 168 Y N 0.583 120.792 120.300 -0.151 0.000 2.242 168 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 168 Y C 1.248 176.880 175.900 -0.447 0.000 1.137 168 Y CA 1.547 59.432 58.100 -0.359 0.000 1.181 168 Y CB -0.181 37.938 38.460 -0.568 0.000 0.989 168 Y HN 0.310 nan 8.280 nan 0.000 0.527 169 F N 0.185 120.179 119.950 0.074 0.000 2.925 169 F HA 0.236 4.762 4.527 -0.000 0.000 0.302 169 F C 1.640 177.422 175.800 -0.030 0.000 1.189 169 F CA -0.375 57.622 58.000 -0.006 0.000 1.346 169 F CB -0.371 38.660 39.000 0.050 0.000 0.954 169 F HN 0.073 nan 8.300 nan 0.000 0.506 170 E N 0.838 121.073 120.200 0.059 0.000 2.106 170 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 170 E C 0.425 177.038 176.600 0.021 0.000 0.984 170 E CA 0.944 57.366 56.400 0.037 0.000 0.806 170 E CB 0.013 29.713 29.700 0.001 0.000 0.750 170 E HN 0.463 nan 8.360 nan 0.000 0.458 171 N N 0.109 118.803 118.700 -0.010 0.000 2.714 171 N HA 0.104 4.843 4.740 -0.000 0.000 0.298 171 N C -1.599 173.921 175.510 0.017 0.000 1.298 171 N CA -0.078 52.965 53.050 -0.011 0.000 1.007 171 N CB 1.282 39.742 38.487 -0.045 0.000 1.318 171 N HN -0.132 nan 8.380 nan 0.000 0.516 172 T N 1.012 115.605 114.554 0.065 0.000 3.109 172 T HA 0.260 4.609 4.350 -0.000 0.000 0.311 172 T C -2.873 171.848 174.700 0.036 0.000 1.011 172 T CA -1.197 60.954 62.100 0.085 0.000 1.026 172 T CB 2.308 71.321 68.868 0.241 0.000 1.047 172 T HN -0.052 nan 8.240 nan 0.000 0.448 173 P HA 0.306 nan 4.420 nan 0.000 0.276 173 P C -0.642 176.619 177.300 -0.066 0.000 1.264 173 P CA -0.348 62.736 63.100 -0.027 0.000 0.769 173 P CB 0.472 32.157 31.700 -0.024 0.000 0.840 174 L N 3.684 124.853 121.223 -0.090 0.000 2.334 174 L HA 0.277 4.617 4.340 -0.000 0.000 0.277 174 L C 1.385 178.185 176.870 -0.116 0.000 1.075 174 L CA -0.835 53.919 54.840 -0.143 0.000 0.804 174 L CB 0.644 42.602 42.059 -0.167 0.000 1.174 174 L HN 0.388 nan 8.230 nan 0.000 0.438 175 N N 1.864 120.495 118.700 -0.114 0.000 2.294 175 N HA 0.033 4.773 4.740 -0.000 0.000 0.248 175 N C 0.594 176.060 175.510 -0.074 0.000 1.300 175 N CA -0.386 52.615 53.050 -0.082 0.000 0.925 175 N CB 0.607 39.052 38.487 -0.069 0.000 1.188 175 N HN 0.585 nan 8.380 nan 0.000 0.512 176 L N -1.047 120.153 121.223 -0.039 0.000 2.093 176 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 176 L C 2.387 179.286 176.870 0.049 0.000 1.085 176 L CA 1.466 56.308 54.840 0.003 0.000 0.755 176 L CB -0.519 41.556 42.059 0.027 0.000 0.904 176 L HN 0.829 nan 8.230 nan 0.000 0.435 177 E N -0.513 119.704 120.200 0.028 0.000 2.058 177 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 177 E C 1.999 178.635 176.600 0.059 0.000 0.997 177 E CA 1.776 58.207 56.400 0.052 0.000 0.801 177 E CB -0.145 29.562 29.700 0.012 0.000 0.746 177 E HN 0.758 nan 8.360 nan 0.000 0.450 178 Q N 0.031 119.817 119.800 -0.024 0.000 2.245 178 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 178 Q C 2.277 178.276 176.000 -0.002 0.000 0.955 178 Q CA 0.696 56.464 55.803 -0.058 0.000 0.870 178 Q CB -0.275 28.344 28.738 -0.198 0.000 0.945 178 Q HN 0.284 nan 8.270 nan 0.000 0.461 179 L N 1.890 123.087 121.223 -0.042 0.000 2.109 179 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 179 L C 1.980 178.889 176.870 0.066 0.000 1.086 179 L CA 1.910 56.691 54.840 -0.099 0.000 0.760 179 L CB -0.651 41.235 42.059 -0.289 0.000 0.910 179 L HN 0.138 nan 8.230 nan 0.000 0.437 180 T N -0.715 113.969 114.554 0.216 0.000 2.737 180 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 180 T C 1.648 176.541 174.700 0.321 0.000 1.038 180 T CA 1.788 64.116 62.100 0.380 0.000 1.144 180 T CB -0.583 68.494 68.868 0.348 0.000 0.866 180 T HN 0.358 nan 8.240 nan 0.000 0.434 181 F N 1.662 121.697 119.950 0.142 0.000 2.126 181 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 181 F C 2.032 177.951 175.800 0.199 0.000 1.096 181 F CA 0.774 58.878 58.000 0.174 0.000 1.255 181 F CB -0.485 38.569 39.000 0.089 0.000 0.997 181 F HN 0.052 nan 8.300 nan 0.000 0.479 182 L N -0.348 121.056 121.223 0.301 0.000 1.970 182 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 182 L C 2.596 179.471 176.870 0.009 0.000 1.071 182 L CA 1.863 56.756 54.840 0.089 0.000 0.751 182 L CB -0.791 41.190 42.059 -0.130 0.000 0.889 182 L HN 0.177 nan 8.230 nan 0.000 0.432 183 H N -0.756 118.426 119.070 0.186 0.000 2.495 183 H HA -0.131 4.425 4.556 -0.000 0.000 0.287 183 H C 2.005 177.402 175.328 0.116 0.000 1.033 183 H CA 1.282 57.438 56.048 0.180 0.000 1.307 183 H CB 0.066 29.990 29.762 0.271 0.000 1.401 183 H HN 0.576 nan 8.280 nan 0.000 0.555 184 E N 0.529 120.824 120.200 0.158 0.000 2.110 184 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 184 E C 1.358 177.845 176.600 -0.188 0.000 0.988 184 E CA 1.125 57.500 56.400 -0.043 0.000 0.804 184 E CB 0.176 29.796 29.700 -0.135 0.000 0.745 184 E HN 0.543 nan 8.360 nan 0.000 0.458 185 H N -0.280 118.709 119.070 -0.135 0.000 2.370 185 H HA 0.099 4.654 4.556 -0.000 0.000 0.304 185 H C 2.040 177.359 175.328 -0.016 0.000 1.055 185 H CA 0.955 56.931 56.048 -0.121 0.000 1.373 185 H CB 0.070 29.714 29.762 -0.197 0.000 1.423 185 H HN -0.088 nan 8.280 nan 0.000 0.533 186 K N 0.122 120.613 120.400 0.152 0.000 2.044 186 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 186 K C 1.299 177.984 176.600 0.142 0.000 1.049 186 K CA 2.151 58.528 56.287 0.149 0.000 0.927 186 K CB -0.084 32.524 32.500 0.180 0.000 0.713 186 K HN 0.369 nan 8.250 nan 0.000 0.443 187 T N -1.079 113.567 114.554 0.154 0.000 3.085 187 T HA 0.180 4.529 4.350 -0.000 0.000 0.241 187 T C 1.786 176.494 174.700 0.014 0.000 0.988 187 T CA 0.483 62.657 62.100 0.124 0.000 1.117 187 T CB 0.006 69.010 68.868 0.226 0.000 0.978 187 T HN 0.199 nan 8.240 nan 0.000 0.454 188 A N 1.575 124.394 122.820 -0.001 0.000 1.968 188 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 188 A C 2.172 179.683 177.584 -0.123 0.000 1.169 188 A CA 1.435 53.429 52.037 -0.072 0.000 0.638 188 A CB -0.374 18.583 19.000 -0.072 0.000 0.812 188 A HN 0.285 nan 8.150 nan 0.000 0.446 189 K N -0.702 119.623 120.400 -0.125 0.000 2.057 189 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 189 K C 1.720 178.259 176.600 -0.100 0.000 1.049 189 K CA 1.240 57.447 56.287 -0.132 0.000 0.931 189 K CB -0.335 32.086 32.500 -0.133 0.000 0.714 189 K HN 0.369 nan 8.250 nan 0.000 0.440 190 L N 0.446 121.619 121.223 -0.084 0.000 2.217 190 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 190 L C 1.624 178.398 176.870 -0.159 0.000 1.107 190 L CA 1.323 56.107 54.840 -0.093 0.000 0.783 190 L CB -0.109 41.910 42.059 -0.066 0.000 0.919 190 L HN 0.200 nan 8.230 nan 0.000 0.442 191 I N -1.205 119.249 120.570 -0.193 0.000 2.286 191 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 191 I C 2.601 178.585 176.117 -0.222 0.000 1.104 191 I CA 1.314 62.455 61.300 -0.266 0.000 1.397 191 I CB -0.284 37.552 38.000 -0.273 0.000 1.072 191 I HN 0.421 nan 8.210 nan 0.000 0.417 192 S N 1.252 116.844 115.700 -0.180 0.000 2.383 192 S HA -0.153 4.316 4.470 -0.000 0.000 0.227 192 S C 2.286 176.793 174.600 -0.156 0.000 1.026 192 S CA 0.931 59.031 58.200 -0.167 0.000 0.981 192 S CB -0.479 62.622 63.200 -0.165 0.000 0.818 192 S HN 0.370 nan 8.310 nan 0.000 0.472 193 A N 1.852 124.595 122.820 -0.129 0.000 1.892 193 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 193 A C 2.503 180.041 177.584 -0.078 0.000 1.188 193 A CA 2.321 54.303 52.037 -0.092 0.000 0.631 193 A CB -1.504 17.462 19.000 -0.058 0.000 0.822 193 A HN 0.653 nan 8.150 nan 0.000 0.447 194 S N -0.051 115.588 115.700 -0.102 0.000 2.370 194 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 194 S C 1.819 176.419 174.600 0.001 0.000 1.033 194 S CA 1.579 59.747 58.200 -0.052 0.000 1.011 194 S CB -0.515 62.592 63.200 -0.154 0.000 0.852 194 S HN 0.505 nan 8.310 nan 0.000 0.457 195 L N 1.450 122.617 121.223 -0.092 0.000 2.005 195 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 195 L C 2.471 179.267 176.870 -0.123 0.000 1.072 195 L CA 1.376 56.153 54.840 -0.104 0.000 0.744 195 L CB -0.728 41.279 42.059 -0.086 0.000 0.895 195 L HN 0.401 nan 8.230 nan 0.000 0.433 196 I N -3.310 117.153 120.570 -0.179 0.000 2.493 196 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 196 I C 2.404 178.485 176.117 -0.060 0.000 1.160 196 I CA 1.293 62.434 61.300 -0.265 0.000 1.445 196 I CB -0.367 37.244 38.000 -0.648 0.000 1.086 196 I HN 0.219 nan 8.210 nan 0.000 0.433 197 M N 1.853 121.476 119.600 0.037 0.000 2.159 197 M HA -0.030 4.449 4.480 -0.000 0.000 0.263 197 M C 2.390 178.845 176.300 0.259 0.000 1.063 197 M CA 1.985 57.395 55.300 0.183 0.000 1.110 197 M CB -0.753 31.966 32.600 0.199 0.000 1.374 197 M HN 0.493 nan 8.290 nan 0.000 0.411 198 G N 0.574 109.425 108.800 0.086 0.000 2.440 198 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 198 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 198 G C 1.399 176.156 174.900 -0.240 0.000 1.154 198 G CA 0.839 45.699 45.100 -0.399 0.000 0.767 198 G HN 0.353 nan 8.290 nan 0.000 0.552 199 L N 0.797 121.945 121.223 -0.126 0.000 2.005 199 L HA 0.023 4.362 4.340 -0.000 0.000 0.207 199 L C 2.910 179.792 176.870 0.019 0.000 1.072 199 L CA 1.531 56.329 54.840 -0.070 0.000 0.744 199 L CB -0.739 41.296 42.059 -0.040 0.000 0.895 199 L HN 0.073 nan 8.230 nan 0.000 0.433 200 V N 0.501 120.472 119.914 0.095 0.000 2.287 200 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 200 V C 2.827 178.973 176.094 0.087 0.000 1.053 200 V CA 1.751 64.127 62.300 0.127 0.000 1.027 200 V CB -1.447 30.483 31.823 0.179 0.000 0.646 200 V HN 0.636 nan 8.190 nan 0.000 0.447 201 A N 0.500 123.384 122.820 0.107 0.000 2.070 201 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 201 A C 2.458 180.090 177.584 0.080 0.000 1.159 201 A CA 1.915 54.040 52.037 0.145 0.000 0.656 201 A CB -0.603 18.569 19.000 0.286 0.000 0.800 201 A HN 0.714 nan 8.150 nan 0.000 0.453 202 S N -2.010 113.674 115.700 -0.026 0.000 2.481 202 S HA 0.291 4.761 4.470 -0.000 0.000 0.231 202 S C 1.681 176.296 174.600 0.026 0.000 0.996 202 S CA 1.280 59.450 58.200 -0.050 0.000 0.942 202 S CB -0.365 62.773 63.200 -0.102 0.000 0.768 202 S HN 1.866 nan 8.310 nan 0.000 0.520 203 G N 1.727 110.555 108.800 0.046 0.000 2.268 203 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 203 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 203 G C 0.212 175.153 174.900 0.069 0.000 1.010 203 G CA 0.105 45.244 45.100 0.065 0.000 0.618 203 G HN 1.117 nan 8.290 nan 0.000 0.516 204 I N -0.815 119.782 120.570 0.045 0.000 2.519 204 I HA 0.776 4.946 4.170 -0.000 0.000 0.287 204 I C -0.096 176.052 176.117 0.052 0.000 1.047 204 I CA -0.632 60.693 61.300 0.043 0.000 1.381 204 I CB 1.091 39.107 38.000 0.026 0.000 1.417 204 I HN -0.099 nan 8.210 nan 0.000 0.540 205 K N 4.140 124.571 120.400 0.051 0.000 2.240 205 K HA 0.385 4.704 4.320 -0.000 0.000 0.271 205 K C -1.062 175.568 176.600 0.051 0.000 1.018 205 K CA -0.200 56.115 56.287 0.048 0.000 0.874 205 K CB 0.696 33.217 32.500 0.034 0.000 1.098 205 K HN 0.588 nan 8.250 nan 0.000 0.458 206 D N 3.075 123.514 120.400 0.064 0.000 2.445 206 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 206 D C -0.067 176.300 176.300 0.111 0.000 1.315 206 D CA -0.072 53.977 54.000 0.082 0.000 0.924 206 D CB 0.844 41.696 40.800 0.087 0.000 1.447 206 D HN 0.380 nan 8.370 nan 0.000 0.532 207 E N 1.251 121.498 120.200 0.078 0.000 2.150 207 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 207 E C 1.259 177.955 176.600 0.160 0.000 0.985 207 E CA 0.937 57.386 56.400 0.082 0.000 0.814 207 E CB 0.381 30.084 29.700 0.005 0.000 0.752 207 E HN 0.664 nan 8.360 nan 0.000 0.466 208 E N 0.621 120.903 120.200 0.137 0.000 2.072 208 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 208 E C 2.090 178.807 176.600 0.195 0.000 0.985 208 E CA 0.581 57.076 56.400 0.158 0.000 0.801 208 E CB -0.162 29.614 29.700 0.127 0.000 0.750 208 E HN 0.047 nan 8.360 nan 0.000 0.452 209 L N 0.645 121.953 121.223 0.143 0.000 2.046 209 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 209 L C 2.090 179.051 176.870 0.151 0.000 1.077 209 L CA 1.495 56.365 54.840 0.050 0.000 0.747 209 L CB -0.583 41.360 42.059 -0.194 0.000 0.896 209 L HN 0.071 nan 8.230 nan 0.000 0.432 210 F N 0.478 120.449 119.950 0.035 0.000 2.091 210 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 210 F C 2.402 178.248 175.800 0.076 0.000 1.103 210 F CA 2.171 60.197 58.000 0.044 0.000 1.228 210 F CB -0.106 38.913 39.000 0.032 0.000 0.984 210 F HN 0.039 nan 8.300 nan 0.000 0.477 211 K N -1.255 119.360 120.400 0.358 0.000 2.097 211 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 211 K C 1.877 178.569 176.600 0.153 0.000 1.050 211 K CA 1.604 58.037 56.287 0.243 0.000 0.938 211 K CB -0.562 32.073 32.500 0.225 0.000 0.718 211 K HN 0.493 nan 8.250 nan 0.000 0.442 212 W N 1.443 122.758 121.300 0.024 0.000 2.379 212 W HA -0.122 4.538 4.660 -0.000 0.000 0.307 212 W C 1.475 177.985 176.519 -0.014 0.000 1.200 212 W CA 1.131 58.477 57.345 0.002 0.000 1.297 212 W CB -0.102 29.342 29.460 -0.027 0.000 1.140 212 W HN -0.083 nan 8.180 nan 0.000 0.507 213 L N 0.212 121.596 121.223 0.268 0.000 2.046 213 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 213 L C 2.673 179.490 176.870 -0.089 0.000 1.077 213 L CA 1.793 56.699 54.840 0.110 0.000 0.747 213 L CB -0.984 41.083 42.059 0.013 0.000 0.896 213 L HN 0.121 nan 8.230 nan 0.000 0.432 214 Q N -0.255 119.439 119.800 -0.176 0.000 2.061 214 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 214 Q C 2.260 178.166 176.000 -0.157 0.000 0.984 214 Q CA 2.018 57.702 55.803 -0.199 0.000 0.846 214 Q CB -0.085 28.538 28.738 -0.192 0.000 0.902 214 Q HN 0.532 nan 8.270 nan 0.000 0.421 215 A N -0.181 122.545 122.820 -0.157 0.000 1.897 215 A HA -0.146 4.173 4.320 -0.000 0.000 0.215 215 A C 1.828 179.268 177.584 -0.241 0.000 1.181 215 A CA 1.005 52.935 52.037 -0.179 0.000 0.620 215 A CB -0.866 18.034 19.000 -0.167 0.000 0.821 215 A HN 0.588 nan 8.150 nan 0.000 0.443 216 F N 1.384 121.005 119.950 -0.548 0.000 2.126 216 F HA -0.074 4.452 4.527 -0.000 0.000 0.299 216 F C 2.290 177.903 175.800 -0.313 0.000 1.096 216 F CA 1.509 59.155 58.000 -0.589 0.000 1.255 216 F CB -0.704 37.704 39.000 -0.987 0.000 0.997 216 F HN 0.200 nan 8.300 nan 0.000 0.479 217 G N 0.313 108.974 108.800 -0.232 0.000 2.418 217 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 217 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 217 G C 1.575 176.322 174.900 -0.256 0.000 1.158 217 G CA 0.901 45.851 45.100 -0.250 0.000 0.771 217 G HN 0.327 nan 8.290 nan 0.000 0.545 218 L N 0.496 121.587 121.223 -0.220 0.000 2.079 218 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 218 L C 2.664 179.424 176.870 -0.183 0.000 1.081 218 L CA 1.780 56.511 54.840 -0.181 0.000 0.752 218 L CB -0.640 41.325 42.059 -0.157 0.000 0.896 218 L HN 0.223 nan 8.230 nan 0.000 0.433 219 K N -0.787 119.460 120.400 -0.254 0.000 2.007 219 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 219 K C 2.213 178.646 176.600 -0.278 0.000 1.047 219 K CA 1.459 57.594 56.287 -0.253 0.000 0.937 219 K CB -0.154 32.178 32.500 -0.279 0.000 0.718 219 K HN 0.243 nan 8.250 nan 0.000 0.438 220 M N -0.161 119.175 119.600 -0.440 0.000 2.108 220 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 220 M C 1.881 178.138 176.300 -0.071 0.000 1.066 220 M CA 2.293 57.418 55.300 -0.291 0.000 1.107 220 M CB -0.498 31.838 32.600 -0.439 0.000 1.356 220 M HN 0.203 nan 8.290 nan 0.000 0.406 221 G N 1.018 109.756 108.800 -0.102 0.000 2.440 221 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 221 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 221 G C 1.362 176.304 174.900 0.069 0.000 1.154 221 G CA 1.165 46.257 45.100 -0.015 0.000 0.767 221 G HN 0.512 nan 8.290 nan 0.000 0.552 222 L N 0.381 121.602 121.223 -0.003 0.000 2.046 222 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 222 L C 2.744 179.556 176.870 -0.097 0.000 1.077 222 L CA 2.032 56.868 54.840 -0.007 0.000 0.747 222 L CB -0.883 41.157 42.059 -0.032 0.000 0.896 222 L HN 0.267 nan 8.230 nan 0.000 0.432 223 C N -0.811 118.423 119.300 -0.109 0.000 2.446 223 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 223 C C 2.717 177.685 174.990 -0.037 0.000 1.275 223 C CA 0.737 59.661 59.018 -0.156 0.000 1.727 223 C CB -1.337 26.343 27.740 -0.099 0.000 2.010 223 C HN 0.707 nan 8.230 nan 0.000 0.486 224 F N 1.360 121.273 119.950 -0.062 0.000 2.091 224 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 224 F C 2.489 178.232 175.800 -0.096 0.000 1.103 224 F CA 2.323 60.282 58.000 -0.069 0.000 1.228 224 F CB -0.514 38.454 39.000 -0.053 0.000 0.984 224 F HN 0.204 nan 8.300 nan 0.000 0.477 225 Q N 0.334 120.177 119.800 0.073 0.000 2.084 225 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 225 Q C 2.493 178.396 176.000 -0.161 0.000 0.978 225 Q CA 1.778 57.541 55.803 -0.065 0.000 0.844 225 Q CB -0.836 27.875 28.738 -0.044 0.000 0.898 225 Q HN 0.422 nan 8.270 nan 0.000 0.426 226 V N 0.958 120.731 119.914 -0.236 0.000 2.295 226 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 226 V C 2.479 178.451 176.094 -0.203 0.000 1.049 226 V CA 1.497 63.617 62.300 -0.300 0.000 1.024 226 V CB -0.648 30.843 31.823 -0.554 0.000 0.648 226 V HN 0.261 nan 8.190 nan 0.000 0.447 227 L N -0.202 120.882 121.223 -0.233 0.000 2.083 227 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 227 L C 2.335 179.068 176.870 -0.227 0.000 1.083 227 L CA 1.688 56.401 54.840 -0.210 0.000 0.752 227 L CB -0.588 41.354 42.059 -0.195 0.000 0.899 227 L HN 0.340 nan 8.230 nan 0.000 0.433 228 D N -0.171 120.039 120.400 -0.317 0.000 2.144 228 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 228 D C 1.725 177.935 176.300 -0.149 0.000 0.978 228 D CA 0.966 54.785 54.000 -0.302 0.000 0.833 228 D CB 0.050 40.599 40.800 -0.418 0.000 0.961 228 D HN 0.193 nan 8.370 nan 0.000 0.470 229 D N -0.534 119.809 120.400 -0.096 0.000 2.178 229 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 229 D C 2.121 178.414 176.300 -0.013 0.000 0.974 229 D CA 0.446 54.438 54.000 -0.013 0.000 0.841 229 D CB -0.078 40.772 40.800 0.084 0.000 0.953 229 D HN 0.325 nan 8.370 nan 0.000 0.478 230 I N 0.456 121.002 120.570 -0.041 0.000 2.286 230 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 230 I C 2.027 178.118 176.117 -0.043 0.000 1.104 230 I CA 0.409 61.687 61.300 -0.036 0.000 1.397 230 I CB 0.008 37.975 38.000 -0.055 0.000 1.072 230 I HN -0.022 nan 8.210 nan 0.000 0.417 231 I N 0.732 121.261 120.570 -0.069 0.000 2.264 231 I HA -0.298 3.871 4.170 -0.000 0.000 0.248 231 I C 2.029 178.120 176.117 -0.044 0.000 1.111 231 I CA 1.659 62.920 61.300 -0.065 0.000 1.382 231 I CB -1.304 36.638 38.000 -0.096 0.000 1.060 231 I HN 0.273 nan 8.210 nan 0.000 0.418 232 D N 0.439 120.816 120.400 -0.038 0.000 2.218 232 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 232 D C 2.189 178.484 176.300 -0.008 0.000 0.976 232 D CA 0.896 54.885 54.000 -0.018 0.000 0.853 232 D CB 0.164 40.959 40.800 -0.008 0.000 0.939 232 D HN 0.224 nan 8.370 nan 0.000 0.481 233 V N 0.049 119.959 119.914 -0.007 0.000 3.471 233 V HA -0.025 4.095 4.120 -0.000 0.000 0.258 233 V C 2.191 178.281 176.094 -0.006 0.000 1.192 233 V CA 0.854 63.153 62.300 -0.002 0.000 1.116 233 V CB 0.077 31.903 31.823 0.006 0.000 0.792 233 V HN 0.105 nan 8.190 nan 0.000 0.459 234 T N -0.678 113.868 114.554 -0.013 0.000 2.770 234 T HA -0.076 4.274 4.350 -0.000 0.000 0.258 234 T C 0.968 175.660 174.700 -0.013 0.000 1.039 234 T CA 1.169 63.261 62.100 -0.015 0.000 1.143 234 T CB 0.211 69.066 68.868 -0.022 0.000 0.866 234 T HN 0.491 nan 8.240 nan 0.000 0.428 251 N N 2.037 120.756 118.700 0.033 0.000 2.602 251 N HA 0.188 4.928 4.740 -0.000 0.000 0.238 251 N C -1.248 174.283 175.510 0.035 0.000 1.084 251 N CA -0.073 52.983 53.050 0.010 0.000 0.952 251 N CB 0.956 39.445 38.487 0.003 0.000 1.244 251 N HN 0.628 nan 8.380 nan 0.000 0.512 252 S N 0.185 115.882 115.700 -0.004 0.000 2.595 252 S HA 0.481 4.951 4.470 -0.000 0.000 0.281 252 S C 0.666 175.239 174.600 -0.044 0.000 1.117 252 S CA -0.696 57.510 58.200 0.010 0.000 0.873 252 S CB 0.706 63.947 63.200 0.068 0.000 1.108 252 S HN 0.169 nan 8.310 nan 0.000 0.477 253 F N 0.918 120.916 119.950 0.080 0.000 2.234 253 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 253 F C 2.474 178.303 175.800 0.048 0.000 1.087 253 F CA 1.104 59.151 58.000 0.077 0.000 1.340 253 F CB -0.486 38.582 39.000 0.113 0.000 1.031 253 F HN 0.441 nan 8.300 nan 0.000 0.500 254 V N 0.006 120.042 119.914 0.203 0.000 2.358 254 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 254 V C 1.986 178.122 176.094 0.070 0.000 1.047 254 V CA 1.862 64.230 62.300 0.112 0.000 1.035 254 V CB -0.662 31.207 31.823 0.077 0.000 0.658 254 V HN 0.298 nan 8.190 nan 0.000 0.452 255 N N -0.168 118.563 118.700 0.052 0.000 2.309 255 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 255 N C 1.455 176.974 175.510 0.015 0.000 1.018 255 N CA 0.991 54.056 53.050 0.025 0.000 0.876 255 N CB -0.167 38.328 38.487 0.014 0.000 0.972 255 N HN 0.450 nan 8.380 nan 0.000 0.434 256 L N -0.628 120.606 121.223 0.018 0.000 2.357 256 L HA 0.274 4.614 4.340 -0.000 0.000 0.211 256 L C 1.429 178.313 176.870 0.024 0.000 1.075 256 L CA 0.940 55.782 54.840 0.003 0.000 0.830 256 L CB 0.147 42.184 42.059 -0.036 0.000 0.996 256 L HN 0.015 nan 8.230 nan 0.000 0.467 257 L N -0.755 120.503 121.223 0.059 0.000 2.470 257 L HA 0.499 4.838 4.340 -0.000 0.000 0.219 257 L C 0.804 177.696 176.870 0.036 0.000 1.071 257 L CA 0.272 55.142 54.840 0.049 0.000 0.850 257 L CB -0.245 41.861 42.059 0.078 0.000 1.040 257 L HN 0.328 nan 8.230 nan 0.000 0.475 258 G N 0.160 108.986 108.800 0.043 0.000 2.675 258 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 258 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 258 G C -0.247 174.678 174.900 0.041 0.000 1.215 258 G CA -0.345 44.775 45.100 0.033 0.000 0.777 258 G HN -0.059 nan 8.290 nan 0.000 0.638 259 L N 0.821 122.063 121.223 0.031 0.000 2.201 259 L HA 0.124 4.463 4.340 -0.000 0.000 0.212 259 L C 2.497 179.380 176.870 0.022 0.000 1.105 259 L CA 2.912 57.769 54.840 0.028 0.000 0.775 259 L CB -0.497 41.572 42.059 0.017 0.000 0.913 259 L HN 0.914 nan 8.230 nan 0.000 0.440 260 E N -0.071 120.140 120.200 0.018 0.000 2.007 260 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 260 E C 2.311 178.923 176.600 0.020 0.000 0.999 260 E CA 1.606 58.014 56.400 0.014 0.000 0.811 260 E CB -0.165 29.541 29.700 0.010 0.000 0.762 260 E HN 0.210 nan 8.360 nan 0.000 0.450 261 R N -0.071 120.445 120.500 0.026 0.000 2.092 261 R HA 0.161 4.501 4.340 -0.000 0.000 0.231 261 R C 2.207 178.546 176.300 0.066 0.000 1.119 261 R CA 1.349 57.468 56.100 0.032 0.000 0.970 261 R CB -0.839 29.471 30.300 0.016 0.000 0.864 261 R HN 0.335 nan 8.270 nan 0.000 0.440 262 A N 0.721 123.590 122.820 0.083 0.000 1.933 262 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 262 A C 1.852 179.477 177.584 0.069 0.000 1.175 262 A CA 1.596 53.707 52.037 0.123 0.000 0.628 262 A CB -0.495 18.581 19.000 0.127 0.000 0.814 262 A HN 0.289 nan 8.150 nan 0.000 0.444 263 N N -0.055 118.662 118.700 0.028 0.000 2.142 263 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 263 N C 1.721 177.220 175.510 -0.018 0.000 1.023 263 N CA 1.477 54.520 53.050 -0.013 0.000 0.852 263 N CB -0.383 38.094 38.487 -0.016 0.000 0.998 263 N HN 0.578 nan 8.380 nan 0.000 0.424 264 N N 0.614 119.322 118.700 0.014 0.000 2.084 264 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 264 N C 1.746 177.283 175.510 0.046 0.000 1.030 264 N CA 0.987 54.047 53.050 0.017 0.000 0.849 264 N CB -0.515 37.987 38.487 0.025 0.000 1.012 264 N HN 0.209 nan 8.380 nan 0.000 0.423 265 Y N 1.074 121.325 120.300 -0.081 0.000 2.114 265 Y HA -0.160 4.389 4.550 -0.000 0.000 0.282 265 Y C 2.262 178.069 175.900 -0.155 0.000 1.165 265 Y CA 1.712 59.746 58.100 -0.109 0.000 1.148 265 Y CB -1.087 37.302 38.460 -0.118 0.000 0.972 265 Y HN 0.170 nan 8.280 nan 0.000 0.504 266 A N 0.143 122.825 122.820 -0.231 0.000 1.902 266 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 266 A C 2.157 179.544 177.584 -0.328 0.000 1.181 266 A CA 1.754 53.569 52.037 -0.370 0.000 0.623 266 A CB -0.628 18.209 19.000 -0.272 0.000 0.818 266 A HN 0.571 nan 8.150 nan 0.000 0.443 267 Q N -0.446 119.228 119.800 -0.210 0.000 2.050 267 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 267 Q C 2.415 178.314 176.000 -0.168 0.000 0.980 267 Q CA 2.289 57.981 55.803 -0.184 0.000 0.840 267 Q CB -0.965 27.709 28.738 -0.108 0.000 0.898 267 Q HN 0.882 nan 8.270 nan 0.000 0.424 268 T N -1.359 113.124 114.554 -0.117 0.000 2.951 268 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 268 T C 2.045 176.669 174.700 -0.126 0.000 1.073 268 T CA 0.408 62.461 62.100 -0.078 0.000 1.134 268 T CB -0.229 68.639 68.868 -0.000 0.000 0.884 268 T HN 0.088 nan 8.240 nan 0.000 0.479 269 L N 0.191 121.269 121.223 -0.242 0.000 2.027 269 L HA 0.020 4.360 4.340 -0.000 0.000 0.206 269 L C 3.032 179.737 176.870 -0.275 0.000 1.074 269 L CA 1.465 56.123 54.840 -0.303 0.000 0.745 269 L CB -0.338 41.397 42.059 -0.539 0.000 0.898 269 L HN 0.243 nan 8.230 nan 0.000 0.433 270 K N -0.822 119.341 120.400 -0.395 0.000 2.063 270 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 270 K C 1.983 178.444 176.600 -0.232 0.000 1.048 270 K CA 1.949 57.911 56.287 -0.541 0.000 0.928 270 K CB -0.210 31.791 32.500 -0.831 0.000 0.713 270 K HN 0.302 nan 8.250 nan 0.000 0.442 271 T N 0.969 115.428 114.554 -0.158 0.000 2.674 271 T HA -0.156 4.193 4.350 -0.000 0.000 0.265 271 T C 1.557 176.256 174.700 -0.002 0.000 1.039 271 T CA 1.292 63.359 62.100 -0.054 0.000 1.150 271 T CB -0.187 68.652 68.868 -0.047 0.000 0.864 271 T HN 0.306 nan 8.240 nan 0.000 0.427 272 E N 0.245 120.433 120.200 -0.020 0.000 2.086 272 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 272 E C 2.344 178.987 176.600 0.073 0.000 1.012 272 E CA 1.252 57.661 56.400 0.016 0.000 0.812 272 E CB -0.268 29.421 29.700 -0.018 0.000 0.743 272 E HN 0.255 nan 8.360 nan 0.000 0.453 273 V N 0.981 120.935 119.914 0.067 0.000 2.270 273 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 273 V C 2.269 178.569 176.094 0.343 0.000 1.043 273 V CA 1.233 63.639 62.300 0.178 0.000 1.014 273 V CB -0.343 31.558 31.823 0.130 0.000 0.645 273 V HN 0.208 nan 8.190 nan 0.000 0.447 274 L N 0.471 121.856 121.223 0.269 0.000 2.083 274 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 274 L C 2.192 179.177 176.870 0.193 0.000 1.083 274 L CA 1.800 56.792 54.840 0.254 0.000 0.752 274 L CB -1.467 40.716 42.059 0.206 0.000 0.899 274 L HN 0.390 nan 8.230 nan 0.000 0.433 275 N N -0.506 118.287 118.700 0.155 0.000 2.171 275 N HA -0.192 4.547 4.740 -0.000 0.000 0.184 275 N C 1.641 177.250 175.510 0.165 0.000 1.021 275 N CA 1.198 54.324 53.050 0.127 0.000 0.854 275 N CB -0.076 38.465 38.487 0.090 0.000 0.994 275 N HN 0.278 nan 8.380 nan 0.000 0.426 276 D N -0.425 120.108 120.400 0.221 0.000 2.178 276 D HA -0.109 4.530 4.640 -0.000 0.000 0.202 276 D C 1.878 178.418 176.300 0.400 0.000 0.974 276 D CA 0.345 54.523 54.000 0.297 0.000 0.841 276 D CB -0.230 40.743 40.800 0.288 0.000 0.953 276 D HN 0.198 nan 8.370 nan 0.000 0.478 277 L N 0.728 122.156 121.223 0.342 0.000 2.131 277 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 277 L C 1.365 178.281 176.870 0.077 0.000 1.092 277 L CA 1.766 56.723 54.840 0.195 0.000 0.759 277 L CB -0.731 41.442 42.059 0.190 0.000 0.903 277 L HN -0.057 nan 8.230 nan 0.000 0.435 278 D N -0.156 120.302 120.400 0.097 0.000 2.178 278 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 278 D C 2.100 178.402 176.300 0.002 0.000 0.980 278 D CA 1.288 55.312 54.000 0.039 0.000 0.842 278 D CB -0.052 40.780 40.800 0.053 0.000 0.948 278 D HN 0.474 nan 8.370 nan 0.000 0.472 279 A N 0.187 123.028 122.820 0.035 0.000 2.216 279 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 279 A C 2.162 179.660 177.584 -0.144 0.000 1.160 279 A CA 0.456 52.489 52.037 -0.007 0.000 0.725 279 A CB -0.443 18.611 19.000 0.089 0.000 0.784 279 A HN 0.223 nan 8.150 nan 0.000 0.472 280 L N -1.418 119.662 121.223 -0.239 0.000 2.307 280 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 280 L C 2.256 179.015 176.870 -0.186 0.000 1.099 280 L CA 0.690 55.327 54.840 -0.337 0.000 0.816 280 L CB -0.330 41.404 42.059 -0.541 0.000 0.952 280 L HN 0.378 nan 8.230 nan 0.000 0.455 281 K N 0.438 120.756 120.400 -0.135 0.000 2.071 281 K HA -0.240 4.080 4.320 -0.000 0.000 0.217 281 K C -0.398 176.131 176.600 -0.117 0.000 1.054 281 K CA 2.150 58.376 56.287 -0.103 0.000 0.937 281 K CB -1.175 31.285 32.500 -0.068 0.000 0.719 281 K HN 0.319 nan 8.250 nan 0.000 0.454 282 P HA -0.091 nan 4.420 nan 0.000 0.215 282 P C 0.904 178.077 177.300 -0.213 0.000 1.157 282 P CA 1.536 64.552 63.100 -0.140 0.000 0.859 282 P CB 0.090 31.718 31.700 -0.119 0.000 0.786 283 A N -2.229 120.415 122.820 -0.294 0.000 1.975 283 A HA 0.008 4.327 4.320 -0.000 0.000 0.215 283 A C 0.304 177.374 177.584 -0.857 0.000 1.170 283 A CA 0.913 52.614 52.037 -0.559 0.000 0.656 283 A CB -0.768 17.864 19.000 -0.614 0.000 0.821 283 A HN 0.198 nan 8.150 nan 0.000 0.449 284 Y N -0.873 119.299 120.300 -0.214 0.000 2.544 284 Y HA 0.278 4.827 4.550 -0.000 0.000 0.347 284 Y C -1.999 173.777 175.900 -0.206 0.000 1.089 284 Y CA -1.976 55.994 58.100 -0.217 0.000 1.230 284 Y CB 1.060 39.357 38.460 -0.271 0.000 1.101 284 Y HN 0.145 nan 8.280 nan 0.000 0.641 285 P HA -0.165 nan 4.420 nan 0.000 0.215 285 P C 1.331 178.579 177.300 -0.086 0.000 1.157 285 P CA 1.465 64.514 63.100 -0.084 0.000 0.863 285 P CB 0.659 32.307 31.700 -0.088 0.000 0.787 286 L N -1.552 119.619 121.223 -0.086 0.000 2.141 286 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 286 L C 2.681 179.460 176.870 -0.152 0.000 1.094 286 L CA 0.669 55.441 54.840 -0.113 0.000 0.763 286 L CB -1.087 40.903 42.059 -0.115 0.000 0.908 286 L HN -0.037 nan 8.230 nan 0.000 0.437 287 L N -0.109 121.028 121.223 -0.143 0.000 2.027 287 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 287 L C 2.635 179.380 176.870 -0.208 0.000 1.074 287 L CA 1.763 56.479 54.840 -0.207 0.000 0.745 287 L CB -0.894 41.019 42.059 -0.244 0.000 0.898 287 L HN 0.250 nan 8.230 nan 0.000 0.433 288 Q N -0.070 119.626 119.800 -0.172 0.000 2.096 288 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 288 Q C 2.176 178.106 176.000 -0.117 0.000 0.982 288 Q CA 2.232 57.943 55.803 -0.154 0.000 0.850 288 Q CB -0.101 28.560 28.738 -0.129 0.000 0.901 288 Q HN 0.747 nan 8.270 nan 0.000 0.422 289 E N -0.387 119.741 120.200 -0.119 0.000 2.047 289 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 289 E C 1.656 178.173 176.600 -0.138 0.000 0.987 289 E CA 1.149 57.486 56.400 -0.104 0.000 0.799 289 E CB 0.115 29.754 29.700 -0.101 0.000 0.752 289 E HN 0.336 nan 8.360 nan 0.000 0.449 290 N N 0.607 119.165 118.700 -0.236 0.000 2.084 290 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 290 N C 1.991 177.337 175.510 -0.273 0.000 1.030 290 N CA 0.924 53.736 53.050 -0.397 0.000 0.849 290 N CB -0.356 37.709 38.487 -0.704 0.000 1.012 290 N HN 0.200 nan 8.380 nan 0.000 0.423 291 L N 0.981 122.085 121.223 -0.199 0.000 2.046 291 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 291 L C 2.239 179.119 176.870 0.018 0.000 1.077 291 L CA 0.941 55.739 54.840 -0.070 0.000 0.747 291 L CB -0.503 41.530 42.059 -0.043 0.000 0.896 291 L HN 0.315 nan 8.230 nan 0.000 0.432 292 N N 0.511 119.215 118.700 0.007 0.000 2.104 292 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 292 N C 1.832 177.379 175.510 0.062 0.000 1.024 292 N CA 1.576 54.657 53.050 0.051 0.000 0.853 292 N CB 0.145 38.654 38.487 0.037 0.000 1.008 292 N HN 0.317 nan 8.380 nan 0.000 0.424 293 A N 1.271 124.127 122.820 0.058 0.000 1.902 293 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 293 A C 2.216 179.902 177.584 0.171 0.000 1.181 293 A CA 0.939 53.053 52.037 0.130 0.000 0.623 293 A CB -0.715 18.372 19.000 0.144 0.000 0.818 293 A HN 0.379 nan 8.150 nan 0.000 0.443 294 L N -0.453 120.867 121.223 0.162 0.000 2.056 294 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 294 L C 2.251 179.157 176.870 0.060 0.000 1.078 294 L CA 1.478 56.432 54.840 0.189 0.000 0.749 294 L CB -0.362 41.830 42.059 0.222 0.000 0.901 294 L HN 0.383 nan 8.230 nan 0.000 0.433 295 L N -0.415 120.791 121.223 -0.027 0.000 2.093 295 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 295 L C 2.234 178.865 176.870 -0.398 0.000 1.085 295 L CA 0.980 55.626 54.840 -0.323 0.000 0.755 295 L CB -0.686 41.236 42.059 -0.229 0.000 0.904 295 L HN 0.376 nan 8.230 nan 0.000 0.435 296 N N -0.662 117.999 118.700 -0.064 0.000 2.223 296 N HA -0.132 4.607 4.740 -0.000 0.000 0.185 296 N C 1.770 177.303 175.510 0.039 0.000 1.016 296 N CA 1.686 54.768 53.050 0.054 0.000 0.863 296 N CB -0.280 38.267 38.487 0.100 0.000 0.983 296 N HN 0.290 nan 8.380 nan 0.000 0.429 297 T N 1.299 115.863 114.554 0.016 0.000 2.896 297 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 297 T C 2.002 176.688 174.700 -0.022 0.000 1.050 297 T CA 0.234 62.346 62.100 0.020 0.000 1.140 297 T CB -0.171 68.727 68.868 0.049 0.000 0.877 297 T HN 0.077 nan 8.240 nan 0.000 0.457 298 L N 0.616 121.775 121.223 -0.107 0.000 2.017 298 L HA 0.015 4.354 4.340 -0.000 0.000 0.208 298 L C 1.603 178.439 176.870 -0.056 0.000 1.073 298 L CA 1.779 56.512 54.840 -0.178 0.000 0.745 298 L CB -0.632 41.209 42.059 -0.363 0.000 0.894 298 L HN 0.135 nan 8.230 nan 0.000 0.432 299 F N -0.273 119.664 119.950 -0.022 0.000 2.771 299 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 299 F C 2.173 177.951 175.800 -0.036 0.000 1.177 299 F CA 0.418 58.395 58.000 -0.038 0.000 1.450 299 F CB -0.911 38.079 39.000 -0.017 0.000 1.114 299 F HN 0.159 nan 8.300 nan 0.000 0.587 300 K N -0.552 119.925 120.400 0.128 0.000 2.118 300 K HA 0.457 4.777 4.320 -0.000 0.000 0.214 300 K C 0.932 177.549 176.600 0.029 0.000 1.023 300 K CA 0.812 57.140 56.287 0.069 0.000 0.948 300 K CB -0.019 32.512 32.500 0.051 0.000 0.851 300 K HN 0.231 nan 8.250 nan 0.000 0.455 301 G N 0.000 108.805 108.800 0.009 0.000 5.446 301 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 301 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 301 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 301 G HN 0.000 nan 8.290 nan 0.000 0.925