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 3kw3_1_A DATA FIRST_RESID 13 DATA SEQUENCE FPATAIATID VRAIVANYRT LAQHVAPTEC SAVVXANAYG LGAHKIAPAL DATA SEQUENCE YQAGCRTFFV AQIEEALQLK AVLPENVMIA LLNGFPHKAE EFVAQSGIIP DATA SEQUENCE LLNSWSTIED WQTLCQKKNK KFPAIIQVDT NMSRLGLDKK ELQKLIKNPT DATA SEQUENCE IFEKAEIKYI LSHLANGEDA SHSSNNKQLA AFKRVLAQLP TCKVSFANSG DATA SEQUENCE GIFLGSDFYF DLVRPGIALY GVDPHGKHPT PLKAVVKVEA QVLQSRFIXX DATA SEQUENCE XXXXXXXXXX XXXXPSTLAT ISIGYADGWP RILSNKGTVY FNGHKLPIVG DATA SEQUENCE HISMDSIIVD ATDLDKKPQR GDWVELIGPH QPLEKVSTDT NTIPHEILTS DATA SEQUENCE LGKRYKRIYI 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.829 175.800 0.048 0.000 0.967 13 F CA 0.000 58.019 58.000 0.032 0.000 1.383 13 F CB 0.000 39.014 39.000 0.023 0.000 1.145 14 P HA 0.672 nan 4.420 nan 0.000 0.290 14 P C -0.708 176.685 177.300 0.156 0.000 1.276 14 P CA -0.347 62.815 63.100 0.104 0.000 0.808 14 P CB 1.322 33.117 31.700 0.158 0.000 0.966 15 A N 1.707 124.590 122.820 0.104 0.000 2.498 15 A HA 0.337 4.656 4.320 -0.001 0.000 0.239 15 A C 1.151 178.926 177.584 0.318 0.000 1.068 15 A CA 0.460 52.616 52.037 0.199 0.000 0.766 15 A CB -0.227 18.878 19.000 0.174 0.000 1.003 15 A HN 0.721 nan 8.150 nan 0.000 0.497 16 T N -1.274 113.403 114.554 0.205 0.000 3.044 16 T HA 0.561 4.910 4.350 -0.001 0.000 0.260 16 T C 0.256 174.992 174.700 0.059 0.000 1.019 16 T CA 0.530 62.631 62.100 0.001 0.000 0.921 16 T CB 0.054 68.867 68.868 -0.092 0.000 1.053 16 T HN 1.658 nan 8.240 nan 0.000 0.533 17 A N 1.065 124.075 122.820 0.318 0.000 2.437 17 A HA 0.769 5.089 4.320 -0.001 0.000 0.293 17 A C -1.269 176.612 177.584 0.495 0.000 1.038 17 A CA -0.823 51.464 52.037 0.417 0.000 0.708 17 A CB 1.163 20.275 19.000 0.186 0.000 1.251 17 A HN 0.425 nan 8.150 nan 0.000 0.409 18 I N 1.555 122.383 120.570 0.430 0.000 2.533 18 I HA 0.627 4.796 4.170 -0.001 0.000 0.290 18 I C 0.219 176.301 176.117 -0.059 0.000 1.056 18 I CA -0.633 60.755 61.300 0.147 0.000 1.057 18 I CB 2.331 40.286 38.000 -0.075 0.000 1.240 18 I HN 0.766 nan 8.210 nan 0.000 0.423 19 A N 3.886 126.601 122.820 -0.176 0.000 2.273 19 A HA 0.715 5.034 4.320 -0.001 0.000 0.315 19 A C -0.400 177.028 177.584 -0.259 0.000 1.256 19 A CA -0.430 51.416 52.037 -0.317 0.000 0.851 19 A CB 0.709 19.420 19.000 -0.480 0.000 1.172 19 A HN 0.619 nan 8.150 nan 0.000 0.508 20 T N 3.597 118.019 114.554 -0.219 0.000 2.753 20 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 20 T C -0.181 174.414 174.700 -0.175 0.000 0.981 20 T CA 0.276 62.255 62.100 -0.203 0.000 0.956 20 T CB -0.083 68.693 68.868 -0.155 0.000 0.936 20 T HN 0.436 nan 8.240 nan 0.000 0.463 21 I N 3.208 123.649 120.570 -0.215 0.000 2.312 21 I HA 0.215 4.385 4.170 -0.001 0.000 0.290 21 I C 0.289 176.406 176.117 -0.001 0.000 1.008 21 I CA -0.568 60.671 61.300 -0.101 0.000 1.226 21 I CB 1.087 39.023 38.000 -0.107 0.000 1.371 21 I HN 0.456 nan 8.210 nan 0.000 0.468 22 D N 6.639 127.051 120.400 0.020 0.000 2.494 22 D HA 0.127 4.767 4.640 -0.001 0.000 0.217 22 D C 0.979 177.320 176.300 0.069 0.000 1.153 22 D CA -0.058 53.963 54.000 0.034 0.000 0.954 22 D CB 1.232 42.040 40.800 0.012 0.000 1.034 22 D HN 0.269 nan 8.370 nan 0.000 0.518 23 V N 4.427 124.399 119.914 0.096 0.000 2.490 23 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 23 V C 2.444 178.575 176.094 0.061 0.000 1.061 23 V CA 1.462 63.818 62.300 0.093 0.000 1.064 23 V CB -0.327 31.550 31.823 0.089 0.000 0.670 23 V HN 0.455 nan 8.190 nan 0.000 0.461 24 R N 0.305 120.833 120.500 0.047 0.000 2.092 24 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 24 R C 2.415 178.735 176.300 0.033 0.000 1.119 24 R CA 1.364 57.485 56.100 0.035 0.000 0.970 24 R CB -0.542 29.773 30.300 0.024 0.000 0.864 24 R HN 0.526 nan 8.270 nan 0.000 0.440 25 A N 0.974 123.813 122.820 0.032 0.000 1.930 25 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 25 A C 2.098 179.703 177.584 0.034 0.000 1.175 25 A CA 1.094 53.147 52.037 0.026 0.000 0.627 25 A CB -0.389 18.622 19.000 0.019 0.000 0.815 25 A HN 0.175 nan 8.150 nan 0.000 0.443 26 I N -0.589 120.013 120.570 0.053 0.000 2.226 26 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 26 I C 2.320 178.468 176.117 0.051 0.000 1.100 26 I CA 0.962 62.293 61.300 0.052 0.000 1.374 26 I CB -0.240 37.825 38.000 0.108 0.000 1.057 26 I HN 0.147 nan 8.210 nan 0.000 0.413 27 V N 0.956 120.907 119.914 0.062 0.000 2.295 27 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 27 V C 2.734 178.889 176.094 0.102 0.000 1.049 27 V CA 1.986 64.337 62.300 0.086 0.000 1.024 27 V CB -0.988 30.870 31.823 0.059 0.000 0.648 27 V HN 0.498 nan 8.190 nan 0.000 0.447 28 A N 0.538 123.391 122.820 0.055 0.000 1.908 28 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 28 A C 2.044 179.638 177.584 0.015 0.000 1.181 28 A CA 2.232 54.288 52.037 0.032 0.000 0.627 28 A CB -0.728 18.281 19.000 0.016 0.000 0.818 28 A HN 0.612 nan 8.150 nan 0.000 0.445 29 N N -1.338 117.368 118.700 0.010 0.000 2.120 29 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 29 N C 1.581 177.071 175.510 -0.033 0.000 1.024 29 N CA 1.773 54.810 53.050 -0.022 0.000 0.852 29 N CB -0.750 37.707 38.487 -0.049 0.000 1.003 29 N HN 0.691 nan 8.380 nan 0.000 0.424 30 Y N 2.152 122.393 120.300 -0.098 0.000 2.097 30 Y HA -0.151 4.399 4.550 -0.001 0.000 0.282 30 Y C 2.377 178.228 175.900 -0.082 0.000 1.152 30 Y CA 1.668 59.704 58.100 -0.107 0.000 1.136 30 Y CB -0.196 38.205 38.460 -0.098 0.000 0.975 30 Y HN -0.060 nan 8.280 nan 0.000 0.498 31 R N -0.678 119.772 120.500 -0.084 0.000 2.096 31 R HA -0.179 4.160 4.340 -0.001 0.000 0.240 31 R C 2.166 178.353 176.300 -0.187 0.000 1.139 31 R CA 2.098 58.109 56.100 -0.147 0.000 0.952 31 R CB -0.868 29.428 30.300 -0.007 0.000 0.854 31 R HN 0.351 nan 8.270 nan 0.000 0.436 32 T N 1.595 116.078 114.554 -0.119 0.000 2.720 32 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 32 T C 1.868 176.499 174.700 -0.116 0.000 1.037 32 T CA 1.187 63.241 62.100 -0.078 0.000 1.144 32 T CB -0.109 68.740 68.868 -0.032 0.000 0.864 32 T HN 0.154 nan 8.240 nan 0.000 0.444 33 L N 0.394 121.484 121.223 -0.221 0.000 2.131 33 L HA 0.083 4.422 4.340 -0.001 0.000 0.206 33 L C 3.015 179.686 176.870 -0.333 0.000 1.087 33 L CA 0.888 55.559 54.840 -0.281 0.000 0.767 33 L CB -0.606 41.269 42.059 -0.307 0.000 0.917 33 L HN 0.203 nan 8.230 nan 0.000 0.441 34 A N -0.147 122.384 122.820 -0.482 0.000 1.902 34 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 34 A C 2.233 179.671 177.584 -0.243 0.000 1.181 34 A CA 1.650 53.419 52.037 -0.447 0.000 0.623 34 A CB -0.454 18.181 19.000 -0.609 0.000 0.818 34 A HN 0.476 nan 8.150 nan 0.000 0.443 35 Q N -1.908 117.781 119.800 -0.185 0.000 2.123 35 Q HA -0.163 4.176 4.340 -0.001 0.000 0.199 35 Q C 2.007 177.959 176.000 -0.080 0.000 0.966 35 Q CA 1.430 57.170 55.803 -0.106 0.000 0.845 35 Q CB -0.286 28.408 28.738 -0.073 0.000 0.907 35 Q HN 0.918 nan 8.270 nan 0.000 0.439 36 H N 0.263 119.229 119.070 -0.172 0.000 2.352 36 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 36 H C 1.779 176.998 175.328 -0.182 0.000 1.097 36 H CA 1.876 57.823 56.048 -0.168 0.000 1.311 36 H CB 0.258 29.868 29.762 -0.254 0.000 1.377 36 H HN 0.178 nan 8.280 nan 0.000 0.504 37 V N -1.877 117.919 119.914 -0.196 0.000 3.647 37 V HA 0.488 4.607 4.120 -0.001 0.000 0.279 37 V C 1.072 177.090 176.094 -0.127 0.000 1.314 37 V CA 0.164 62.277 62.300 -0.312 0.000 1.125 37 V CB -0.759 30.670 31.823 -0.657 0.000 0.907 37 V HN 0.507 nan 8.190 nan 0.000 0.434 38 A N 2.484 125.242 122.820 -0.103 0.000 2.565 38 A HA 0.393 4.713 4.320 -0.001 0.000 0.237 38 A C -0.602 176.976 177.584 -0.011 0.000 1.053 38 A CA 0.149 52.153 52.037 -0.056 0.000 0.755 38 A CB -0.424 18.540 19.000 -0.059 0.000 0.980 38 A HN 0.576 nan 8.150 nan 0.000 0.506 39 P HA 0.111 nan 4.420 nan 0.000 0.257 39 P C 0.061 177.376 177.300 0.026 0.000 1.325 39 P CA 0.128 63.234 63.100 0.009 0.000 0.850 39 P CB 0.034 31.745 31.700 0.018 0.000 1.324 40 T N 1.271 115.846 114.554 0.035 0.000 2.888 40 T HA 0.023 4.372 4.350 -0.001 0.000 0.301 40 T C 0.255 174.959 174.700 0.007 0.000 1.001 40 T CA -0.034 62.098 62.100 0.053 0.000 1.147 40 T CB 0.574 69.495 68.868 0.089 0.000 0.931 40 T HN 0.213 nan 8.240 nan 0.000 0.541 41 E N 1.512 121.742 120.200 0.051 0.000 2.414 41 E HA 0.104 4.453 4.350 -0.001 0.000 0.263 41 E C -0.636 175.969 176.600 0.008 0.000 1.000 41 E CA -0.427 55.999 56.400 0.043 0.000 0.914 41 E CB 0.391 30.149 29.700 0.097 0.000 0.948 41 E HN 0.645 nan 8.360 nan 0.000 0.444 42 C N 5.257 124.547 119.300 -0.016 0.000 2.281 42 C HA 0.488 4.948 4.460 -0.001 0.000 0.323 42 C C 0.464 175.505 174.990 0.084 0.000 1.270 42 C CA -0.293 58.702 59.018 -0.038 0.000 1.559 42 C CB -0.517 27.095 27.740 -0.213 0.000 2.239 42 C HN 0.787 nan 8.230 nan 0.000 0.488 43 S N 4.892 120.631 115.700 0.065 0.000 2.671 43 S HA 0.858 5.327 4.470 -0.001 0.000 0.272 43 S C -0.225 174.373 174.600 -0.004 0.000 1.174 43 S CA -0.238 57.968 58.200 0.010 0.000 1.004 43 S CB 1.293 64.593 63.200 0.167 0.000 1.077 43 S HN 1.578 nan 8.310 nan 0.000 0.553 44 A N 0.318 123.030 122.820 -0.181 0.000 2.343 44 A HA 0.651 4.970 4.320 -0.001 0.000 0.308 44 A C -0.888 176.759 177.584 0.104 0.000 1.092 44 A CA -0.790 51.190 52.037 -0.095 0.000 0.751 44 A CB 1.282 20.133 19.000 -0.249 0.000 1.203 44 A HN 0.789 nan 8.150 nan 0.000 0.452 45 V N 3.967 123.961 119.914 0.132 0.000 2.368 45 V HA 0.459 4.578 4.120 -0.001 0.000 0.266 45 V C 0.470 176.703 176.094 0.231 0.000 1.045 45 V CA -0.040 62.404 62.300 0.240 0.000 0.899 45 V CB 0.429 32.370 31.823 0.195 0.000 1.006 45 V HN 0.941 nan 8.190 nan 0.000 0.470 49 N N 0.329 119.106 118.700 0.128 0.000 2.756 49 N HA -0.052 4.688 4.740 -0.001 0.000 0.248 49 N C 0.375 175.962 175.510 0.128 0.000 1.062 49 N CA 1.854 54.978 53.050 0.123 0.000 0.696 49 N CB -1.542 37.005 38.487 0.100 0.000 0.946 49 N HN 2.308 nan 8.380 nan 0.000 0.548 50 A N 0.507 123.424 122.820 0.161 0.000 2.610 50 A HA -0.183 4.136 4.320 -0.001 0.000 0.299 50 A C 0.642 178.171 177.584 -0.092 0.000 1.487 50 A CA 1.322 53.414 52.037 0.092 0.000 0.743 50 A CB -2.309 16.737 19.000 0.076 0.000 1.070 50 A HN 1.466 nan 8.150 nan 0.000 0.439 51 Y N -3.041 117.155 120.300 -0.174 0.000 3.689 51 Y HA -0.130 4.420 4.550 -0.001 0.000 0.221 51 Y C 2.005 177.804 175.900 -0.169 0.000 1.247 51 Y CA 1.926 59.905 58.100 -0.202 0.000 1.671 51 Y CB -1.754 36.459 38.460 -0.411 0.000 1.521 51 Y HN 2.427 nan 8.280 nan 0.000 0.632 52 G N -1.400 107.431 108.800 0.051 0.000 2.199 52 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.254 52 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.254 52 G C 0.859 175.791 174.900 0.054 0.000 0.982 52 G CA 0.314 45.446 45.100 0.053 0.000 0.632 52 G HN 0.524 nan 8.290 nan 0.000 0.529 53 L N 0.477 121.705 121.223 0.007 0.000 2.585 53 L HA 0.507 4.846 4.340 -0.001 0.000 0.226 53 L C 1.502 178.481 176.870 0.182 0.000 1.113 53 L CA 0.720 55.588 54.840 0.046 0.000 0.876 53 L CB 0.275 42.303 42.059 -0.051 0.000 1.072 53 L HN 1.123 nan 8.230 nan 0.000 0.468 54 G N 0.124 109.037 108.800 0.188 0.000 2.662 54 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.558 54 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.558 54 G C 0.582 175.592 174.900 0.183 0.000 1.081 54 G CA -0.217 45.061 45.100 0.297 0.000 1.261 54 G HN 0.146 nan 8.290 nan 0.000 0.559 55 A N 2.329 125.274 122.820 0.208 0.000 1.978 55 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 55 A C 2.140 179.768 177.584 0.073 0.000 1.170 55 A CA 2.415 54.532 52.037 0.134 0.000 0.636 55 A CB -0.605 18.473 19.000 0.130 0.000 0.810 55 A HN 1.661 nan 8.150 nan 0.000 0.448 56 H N -0.912 118.130 119.070 -0.048 0.000 2.423 56 H HA 0.026 4.581 4.556 -0.001 0.000 0.297 56 H C 1.266 176.513 175.328 -0.136 0.000 1.075 56 H CA 1.527 57.522 56.048 -0.089 0.000 1.342 56 H CB -0.283 29.431 29.762 -0.079 0.000 1.395 56 H HN 0.331 nan 8.280 nan 0.000 0.530 57 K N 0.541 120.470 120.400 -0.785 0.000 2.166 57 K HA 0.169 4.489 4.320 -0.001 0.000 0.201 57 K C 2.564 178.997 176.600 -0.279 0.000 1.052 57 K CA 0.377 56.278 56.287 -0.643 0.000 0.969 57 K CB 0.184 32.056 32.500 -1.046 0.000 0.761 57 K HN 0.316 nan 8.250 nan 0.000 0.459 58 I N 1.152 121.629 120.570 -0.155 0.000 2.286 58 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 58 I C 2.412 178.549 176.117 0.034 0.000 1.104 58 I CA 0.998 62.296 61.300 -0.004 0.000 1.397 58 I CB -0.274 37.786 38.000 0.099 0.000 1.072 58 I HN 0.005 nan 8.210 nan 0.000 0.417 59 A N 1.175 124.008 122.820 0.020 0.000 1.898 59 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 59 A C -0.084 177.487 177.584 -0.022 0.000 1.181 59 A CA 1.445 53.498 52.037 0.028 0.000 0.620 59 A CB -1.813 17.096 19.000 -0.152 0.000 0.819 59 A HN 0.253 nan 8.150 nan 0.000 0.442 60 P HA -0.068 nan 4.420 nan 0.000 0.218 60 P C 1.614 178.944 177.300 0.050 0.000 1.149 60 P CA 1.758 64.835 63.100 -0.038 0.000 0.817 60 P CB -0.034 31.615 31.700 -0.085 0.000 0.785 61 A N -0.766 122.064 122.820 0.018 0.000 1.929 61 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 61 A C 2.136 179.737 177.584 0.028 0.000 1.176 61 A CA 1.064 53.116 52.037 0.024 0.000 0.628 61 A CB -1.530 17.471 19.000 0.002 0.000 0.816 61 A HN 0.098 nan 8.150 nan 0.000 0.444 62 L N -1.956 119.283 121.223 0.027 0.000 2.083 62 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 62 L C 2.557 179.392 176.870 -0.058 0.000 1.083 62 L CA 1.751 56.531 54.840 -0.099 0.000 0.752 62 L CB -0.632 41.370 42.059 -0.094 0.000 0.899 62 L HN 0.614 nan 8.230 nan 0.000 0.433 63 Y N 0.570 120.910 120.300 0.066 0.000 2.181 63 Y HA -0.278 4.271 4.550 -0.001 0.000 0.288 63 Y C 2.762 178.673 175.900 0.019 0.000 1.146 63 Y CA 1.483 59.639 58.100 0.094 0.000 1.164 63 Y CB -0.024 38.474 38.460 0.064 0.000 0.982 63 Y HN 0.135 nan 8.280 nan 0.000 0.515 64 Q N 0.195 120.059 119.800 0.106 0.000 2.170 64 Q HA -0.111 4.228 4.340 -0.001 0.000 0.203 64 Q C 2.277 178.243 176.000 -0.056 0.000 0.976 64 Q CA 1.355 57.173 55.803 0.026 0.000 0.858 64 Q CB -0.714 28.068 28.738 0.073 0.000 0.907 64 Q HN 0.615 nan 8.270 nan 0.000 0.433 65 A N -0.827 121.961 122.820 -0.054 0.000 2.235 65 A HA 0.325 4.645 4.320 -0.001 0.000 0.208 65 A C 1.418 179.007 177.584 0.009 0.000 1.172 65 A CA 1.128 53.163 52.037 -0.004 0.000 0.786 65 A CB -0.095 18.942 19.000 0.062 0.000 0.804 65 A HN 0.422 nan 8.150 nan 0.000 0.479 66 G N -2.183 106.540 108.800 -0.129 0.000 2.192 66 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.193 66 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.193 66 G C 0.370 175.197 174.900 -0.122 0.000 0.999 66 G CA -0.033 44.996 45.100 -0.118 0.000 0.659 66 G HN 0.985 nan 8.290 nan 0.000 0.503 67 C N 1.717 120.860 119.300 -0.262 0.000 2.632 67 C HA 0.736 5.196 4.460 -0.001 0.000 0.415 67 C C 1.647 176.553 174.990 -0.140 0.000 1.332 67 C CA 0.135 58.950 59.018 -0.339 0.000 1.874 67 C CB 0.249 27.435 27.740 -0.923 0.000 2.596 67 C HN 0.438 nan 8.230 nan 0.000 0.590 68 R N 2.594 123.029 120.500 -0.108 0.000 2.517 68 R HA 0.192 4.531 4.340 -0.001 0.000 0.265 68 R C 0.027 176.375 176.300 0.081 0.000 0.921 68 R CA 0.176 56.347 56.100 0.119 0.000 1.054 68 R CB 0.059 30.422 30.300 0.104 0.000 1.340 68 R HN 0.717 nan 8.270 nan 0.000 0.551 69 T N 1.249 115.669 114.554 -0.223 0.000 2.792 69 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 69 T C -0.733 173.624 174.700 -0.573 0.000 0.990 69 T CA -0.236 61.726 62.100 -0.229 0.000 0.960 69 T CB 1.186 69.964 68.868 -0.150 0.000 0.939 69 T HN -0.149 nan 8.240 nan 0.000 0.439 70 F N 2.122 121.923 119.950 -0.248 0.000 2.539 70 F HA 0.609 5.135 4.527 -0.001 0.000 0.318 70 F C -0.673 174.930 175.800 -0.329 0.000 1.135 70 F CA -1.198 56.706 58.000 -0.160 0.000 0.915 70 F CB 1.425 40.387 39.000 -0.063 0.000 1.176 70 F HN 0.455 nan 8.300 nan 0.000 0.440 71 F N 3.157 123.209 119.950 0.171 0.000 2.427 71 F HA 0.695 5.221 4.527 -0.001 0.000 0.346 71 F C 0.137 176.029 175.800 0.152 0.000 1.120 71 F CA -0.989 57.087 58.000 0.127 0.000 1.033 71 F CB 1.560 40.606 39.000 0.076 0.000 1.126 71 F HN 0.273 nan 8.300 nan 0.000 0.462 72 V N 0.081 120.160 119.914 0.275 0.000 3.155 72 V HA 0.905 5.025 4.120 -0.001 0.000 0.313 72 V C 0.163 176.360 176.094 0.172 0.000 1.162 72 V CA -0.393 62.035 62.300 0.213 0.000 1.048 72 V CB 1.264 33.178 31.823 0.153 0.000 1.092 72 V HN 0.756 nan 8.190 nan 0.000 0.447 73 A N -0.129 122.769 122.820 0.129 0.000 1.901 73 A HA 0.328 4.648 4.320 -0.001 0.000 0.210 73 A C 1.044 178.671 177.584 0.071 0.000 1.208 73 A CA 0.503 52.592 52.037 0.086 0.000 0.644 73 A CB -0.247 18.789 19.000 0.060 0.000 0.863 73 A HN 0.909 nan 8.150 nan 0.000 0.454 74 Q N -1.192 118.653 119.800 0.075 0.000 2.351 74 Q HA 0.533 4.872 4.340 -0.001 0.000 0.273 74 Q C 0.416 176.468 176.000 0.086 0.000 1.077 74 Q CA -0.709 55.137 55.803 0.072 0.000 0.843 74 Q CB 1.875 30.649 28.738 0.060 0.000 1.367 74 Q HN 0.328 nan 8.270 nan 0.000 0.449 75 I N 0.444 121.076 120.570 0.103 0.000 2.118 75 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 75 I C 2.093 178.283 176.117 0.121 0.000 1.070 75 I CA 1.548 62.928 61.300 0.134 0.000 1.327 75 I CB -0.153 37.964 38.000 0.195 0.000 1.034 75 I HN 0.771 nan 8.210 nan 0.000 0.405 76 E N 1.103 121.363 120.200 0.100 0.000 2.118 76 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 76 E C 1.976 178.615 176.600 0.064 0.000 0.992 76 E CA 1.453 57.901 56.400 0.080 0.000 0.804 76 E CB -0.025 29.708 29.700 0.056 0.000 0.741 76 E HN 0.459 nan 8.360 nan 0.000 0.458 77 E N -0.637 119.603 120.200 0.066 0.000 2.150 77 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 77 E C 1.973 178.605 176.600 0.054 0.000 0.985 77 E CA 0.757 57.195 56.400 0.064 0.000 0.814 77 E CB -0.108 29.640 29.700 0.081 0.000 0.752 77 E HN 0.340 nan 8.360 nan 0.000 0.466 78 A N 1.193 124.047 122.820 0.057 0.000 1.898 78 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 78 A C 2.176 179.766 177.584 0.010 0.000 1.181 78 A CA 0.912 52.969 52.037 0.033 0.000 0.620 78 A CB -0.546 18.477 19.000 0.039 0.000 0.819 78 A HN 0.114 nan 8.150 nan 0.000 0.442 79 L N -0.926 120.318 121.223 0.035 0.000 2.083 79 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 79 L C 3.375 180.248 176.870 0.005 0.000 1.083 79 L CA 1.544 56.401 54.840 0.028 0.000 0.752 79 L CB -1.028 41.083 42.059 0.086 0.000 0.899 79 L HN 0.603 nan 8.230 nan 0.000 0.433 80 Q N 0.544 120.350 119.800 0.010 0.000 2.061 80 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 80 Q C 2.142 178.121 176.000 -0.034 0.000 0.984 80 Q CA 2.114 57.914 55.803 -0.004 0.000 0.846 80 Q CB -1.111 27.633 28.738 0.010 0.000 0.902 80 Q HN 0.556 nan 8.270 nan 0.000 0.421 81 L N 0.112 121.304 121.223 -0.050 0.000 2.046 81 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 81 L C 3.285 180.064 176.870 -0.152 0.000 1.077 81 L CA 1.934 56.700 54.840 -0.125 0.000 0.747 81 L CB -0.810 41.159 42.059 -0.149 0.000 0.896 81 L HN 0.617 nan 8.230 nan 0.000 0.432 82 K N 0.265 120.601 120.400 -0.106 0.000 2.152 82 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 82 K C 2.019 178.559 176.600 -0.100 0.000 1.048 82 K CA 1.537 57.761 56.287 -0.105 0.000 0.933 82 K CB -1.074 31.381 32.500 -0.076 0.000 0.721 82 K HN 0.484 nan 8.250 nan 0.000 0.447 83 A N 0.547 123.320 122.820 -0.077 0.000 2.169 83 A HA 0.234 4.553 4.320 -0.001 0.000 0.212 83 A C 2.108 179.643 177.584 -0.081 0.000 1.153 83 A CA 1.542 53.541 52.037 -0.064 0.000 0.756 83 A CB -0.119 18.860 19.000 -0.036 0.000 0.813 83 A HN 0.999 nan 8.150 nan 0.000 0.471 84 V N -3.927 115.920 119.914 -0.111 0.000 3.477 84 V HA 0.498 4.618 4.120 -0.001 0.000 0.297 84 V C 0.037 176.010 176.094 -0.201 0.000 1.433 84 V CA -0.258 61.966 62.300 -0.127 0.000 1.052 84 V CB -0.606 31.161 31.823 -0.092 0.000 0.895 84 V HN 0.201 nan 8.190 nan 0.000 0.438 85 L N 0.872 121.947 121.223 -0.248 0.000 2.341 85 L HA 0.675 5.015 4.340 -0.001 0.000 0.267 85 L C -2.220 174.447 176.870 -0.338 0.000 1.009 85 L CA -1.876 52.746 54.840 -0.363 0.000 0.819 85 L CB 2.104 43.905 42.059 -0.430 0.000 1.323 85 L HN 0.019 nan 8.230 nan 0.000 0.425 86 P HA 0.106 nan 4.420 nan 0.000 0.288 86 P C 0.087 177.263 177.300 -0.206 0.000 1.291 86 P CA -0.394 62.504 63.100 -0.336 0.000 0.766 86 P CB 0.613 32.043 31.700 -0.450 0.000 1.242 87 E N -0.110 120.027 120.200 -0.104 0.000 2.190 87 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 87 E C 0.665 177.271 176.600 0.010 0.000 0.978 87 E CA 0.683 57.057 56.400 -0.043 0.000 0.839 87 E CB -0.860 28.826 29.700 -0.022 0.000 0.787 87 E HN 0.482 nan 8.360 nan 0.000 0.473 88 N N 1.925 120.658 118.700 0.055 0.000 3.115 88 N HA 0.011 4.750 4.740 -0.001 0.000 0.305 88 N C 0.111 175.727 175.510 0.177 0.000 1.305 88 N CA -0.013 53.107 53.050 0.117 0.000 1.154 88 N CB -0.289 38.284 38.487 0.142 0.000 1.454 88 N HN -0.074 nan 8.380 nan 0.000 0.551 89 V N -3.273 116.721 119.914 0.134 0.000 2.914 89 V HA 0.604 4.724 4.120 -0.001 0.000 0.314 89 V C -0.127 176.045 176.094 0.130 0.000 1.084 89 V CA -1.344 61.070 62.300 0.191 0.000 0.963 89 V CB 2.170 34.117 31.823 0.206 0.000 1.025 89 V HN 0.207 nan 8.190 nan 0.000 0.432 90 M N 4.035 123.723 119.600 0.146 0.000 2.129 90 M HA 0.646 5.126 4.480 -0.001 0.000 0.348 90 M C -1.601 174.732 176.300 0.055 0.000 1.116 90 M CA -0.419 54.925 55.300 0.073 0.000 1.022 90 M CB 0.895 33.530 32.600 0.057 0.000 1.599 90 M HN 0.747 nan 8.290 nan 0.000 0.449 91 I N 5.170 125.747 120.570 0.012 0.000 2.354 91 I HA 0.523 4.692 4.170 -0.001 0.000 0.286 91 I C -0.261 175.825 176.117 -0.052 0.000 1.007 91 I CA -0.530 60.764 61.300 -0.010 0.000 1.167 91 I CB 1.525 39.517 38.000 -0.014 0.000 1.320 91 I HN 0.828 nan 8.210 nan 0.000 0.458 92 A N 6.550 129.292 122.820 -0.130 0.000 2.320 92 A HA 0.776 5.096 4.320 -0.001 0.000 0.334 92 A C -1.022 176.600 177.584 0.064 0.000 1.147 92 A CA -0.508 51.487 52.037 -0.069 0.000 0.820 92 A CB 1.361 20.250 19.000 -0.186 0.000 1.218 92 A HN 0.562 nan 8.150 nan 0.000 0.482 93 L N 2.968 124.239 121.223 0.081 0.000 2.313 93 L HA 0.368 4.707 4.340 -0.001 0.000 0.273 93 L C 0.721 177.643 176.870 0.087 0.000 1.028 93 L CA -0.076 54.816 54.840 0.087 0.000 0.871 93 L CB 0.332 42.427 42.059 0.061 0.000 1.242 93 L HN 0.826 nan 8.230 nan 0.000 0.434 94 L N 2.727 124.022 121.223 0.120 0.000 2.131 94 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 94 L C 1.069 177.934 176.870 -0.008 0.000 1.092 94 L CA 0.860 55.740 54.840 0.067 0.000 0.759 94 L CB -0.209 41.884 42.059 0.057 0.000 0.903 94 L HN 0.644 nan 8.230 nan 0.000 0.435 95 N N 0.040 118.737 118.700 -0.006 0.000 2.370 95 N HA 0.127 4.866 4.740 -0.001 0.000 0.198 95 N C 0.912 176.372 175.510 -0.083 0.000 1.156 95 N CA 0.769 53.794 53.050 -0.042 0.000 0.839 95 N CB 0.314 38.788 38.487 -0.021 0.000 0.989 95 N HN 0.379 nan 8.380 nan 0.000 0.468 96 G N 0.873 109.619 108.800 -0.090 0.000 2.601 96 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 96 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 96 G C -0.392 174.449 174.900 -0.098 0.000 1.294 96 G CA 0.094 45.079 45.100 -0.192 0.000 0.912 96 G HN 0.296 nan 8.290 nan 0.000 0.574 97 F N -0.330 119.604 119.950 -0.026 0.000 2.538 97 F HA 0.817 5.343 4.527 -0.001 0.000 0.325 97 F C -1.631 174.174 175.800 0.008 0.000 1.066 97 F CA -2.595 55.416 58.000 0.020 0.000 0.946 97 F CB 0.622 39.665 39.000 0.072 0.000 1.199 97 F HN 0.540 nan 8.300 nan 0.000 0.473 98 P HA 0.105 nan 4.420 nan 0.000 0.272 98 P C -0.896 176.580 177.300 0.292 0.000 1.240 98 P CA -0.136 63.065 63.100 0.168 0.000 0.791 98 P CB 0.366 32.157 31.700 0.152 0.000 0.978 99 H N 0.783 119.954 119.070 0.168 0.000 3.125 99 H HA 0.169 4.724 4.556 -0.001 0.000 0.310 99 H C 1.390 176.805 175.328 0.145 0.000 0.980 99 H CA 1.467 57.615 56.048 0.166 0.000 1.422 99 H CB -0.028 29.790 29.762 0.094 0.000 1.432 99 H HN 0.626 nan 8.280 nan 0.000 0.577 100 K N 1.465 122.073 120.400 0.347 0.000 3.281 100 K HA -0.217 4.102 4.320 -0.001 0.000 0.295 100 K C 0.715 177.376 176.600 0.101 0.000 1.233 100 K CA 1.247 57.633 56.287 0.164 0.000 0.866 100 K CB -2.533 30.026 32.500 0.098 0.000 1.265 100 K HN 0.813 nan 8.250 nan 0.000 0.482 101 A N 0.456 123.356 122.820 0.133 0.000 2.390 101 A HA 0.273 4.592 4.320 -0.001 0.000 0.232 101 A C 1.944 179.505 177.584 -0.039 0.000 1.233 101 A CA 0.920 53.015 52.037 0.098 0.000 0.907 101 A CB 0.006 19.122 19.000 0.192 0.000 0.967 101 A HN 0.823 nan 8.150 nan 0.000 0.512 102 E N 1.057 121.074 120.200 -0.305 0.000 2.085 102 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 102 E C 1.496 177.885 176.600 -0.353 0.000 0.994 102 E CA 1.576 57.624 56.400 -0.587 0.000 0.801 102 E CB -0.565 28.654 29.700 -0.802 0.000 0.743 102 E HN 0.729 nan 8.360 nan 0.000 0.453 103 E N 0.249 120.287 120.200 -0.269 0.000 2.049 103 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 103 E C 1.974 178.470 176.600 -0.173 0.000 1.007 103 E CA 1.548 57.789 56.400 -0.264 0.000 0.809 103 E CB -0.349 29.263 29.700 -0.147 0.000 0.749 103 E HN 0.299 nan 8.360 nan 0.000 0.450 104 F N 0.508 120.357 119.950 -0.167 0.000 2.161 104 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 104 F C 1.924 177.667 175.800 -0.096 0.000 1.089 104 F CA 1.203 59.138 58.000 -0.108 0.000 1.282 104 F CB -0.286 38.679 39.000 -0.059 0.000 1.010 104 F HN -0.088 nan 8.300 nan 0.000 0.485 105 V N 0.519 120.362 119.914 -0.119 0.000 2.343 105 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 105 V C 2.765 178.765 176.094 -0.156 0.000 1.051 105 V CA 1.781 64.002 62.300 -0.131 0.000 1.036 105 V CB -1.580 30.280 31.823 0.062 0.000 0.654 105 V HN 0.488 nan 8.190 nan 0.000 0.451 106 A N -0.356 122.320 122.820 -0.240 0.000 1.873 106 A HA -0.224 4.096 4.320 -0.001 0.000 0.215 106 A C 2.333 179.657 177.584 -0.433 0.000 1.186 106 A CA 2.303 54.037 52.037 -0.505 0.000 0.616 106 A CB -0.841 17.295 19.000 -1.440 0.000 0.823 106 A HN 0.617 nan 8.150 nan 0.000 0.442 107 Q N -0.957 118.611 119.800 -0.387 0.000 2.291 107 Q HA -0.025 4.315 4.340 -0.001 0.000 0.205 107 Q C 2.082 177.948 176.000 -0.222 0.000 0.970 107 Q CA 1.860 57.524 55.803 -0.232 0.000 0.876 107 Q CB -1.054 27.585 28.738 -0.165 0.000 0.935 107 Q HN 0.633 nan 8.270 nan 0.000 0.455 108 S N -0.835 114.662 115.700 -0.339 0.000 2.527 108 S HA 0.361 4.830 4.470 -0.001 0.000 0.222 108 S C 1.668 176.168 174.600 -0.166 0.000 0.985 108 S CA 0.501 58.502 58.200 -0.331 0.000 0.921 108 S CB -0.003 62.864 63.200 -0.554 0.000 0.772 108 S HN 1.357 nan 8.310 nan 0.000 0.529 109 G N 1.830 110.573 108.800 -0.096 0.000 2.283 109 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.280 109 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.280 109 G C 0.018 174.911 174.900 -0.012 0.000 1.029 109 G CA 0.205 45.300 45.100 -0.009 0.000 0.840 109 G HN 0.519 nan 8.290 nan 0.000 0.505 110 I N -0.282 120.264 120.570 -0.039 0.000 2.440 110 I HA 0.409 4.579 4.170 -0.001 0.000 0.294 110 I C 0.498 176.622 176.117 0.012 0.000 0.995 110 I CA -0.953 60.334 61.300 -0.022 0.000 1.306 110 I CB 1.200 39.173 38.000 -0.043 0.000 1.407 110 I HN -0.072 nan 8.210 nan 0.000 0.501 111 I N 8.555 129.126 120.570 0.001 0.000 2.297 111 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 111 I C -2.117 173.957 176.117 -0.073 0.000 1.033 111 I CA -1.791 59.496 61.300 -0.022 0.000 1.253 111 I CB 0.645 38.654 38.000 0.014 0.000 1.396 111 I HN 0.302 nan 8.210 nan 0.000 0.476 112 P HA 0.226 nan 4.420 nan 0.000 0.282 112 P C -0.732 176.463 177.300 -0.174 0.000 1.249 112 P CA -0.636 62.369 63.100 -0.158 0.000 0.806 112 P CB 1.132 32.733 31.700 -0.166 0.000 0.984 113 L N 2.747 123.919 121.223 -0.085 0.000 2.360 113 L HA 0.148 4.487 4.340 -0.001 0.000 0.276 113 L C 0.567 177.329 176.870 -0.180 0.000 1.121 113 L CA 0.323 55.111 54.840 -0.088 0.000 0.845 113 L CB -0.300 41.744 42.059 -0.025 0.000 1.143 113 L HN 0.200 nan 8.230 nan 0.000 0.452 114 L N 4.845 125.954 121.223 -0.190 0.000 2.282 114 L HA 0.304 4.643 4.340 -0.001 0.000 0.287 114 L C 0.766 177.560 176.870 -0.126 0.000 1.075 114 L CA -0.220 54.499 54.840 -0.202 0.000 0.839 114 L CB 0.188 42.132 42.059 -0.193 0.000 1.219 114 L HN 0.609 nan 8.230 nan 0.000 0.434 115 N N 0.884 119.498 118.700 -0.145 0.000 2.299 115 N HA 0.019 4.758 4.740 -0.001 0.000 0.187 115 N C 0.230 175.717 175.510 -0.038 0.000 1.099 115 N CA 0.150 53.150 53.050 -0.085 0.000 0.867 115 N CB 0.713 39.137 38.487 -0.105 0.000 0.974 115 N HN 0.676 nan 8.380 nan 0.000 0.477 116 S N -2.301 113.378 115.700 -0.036 0.000 2.596 116 S HA 0.195 4.664 4.470 -0.001 0.000 0.270 116 S C 0.264 174.923 174.600 0.098 0.000 1.155 116 S CA -0.920 57.305 58.200 0.042 0.000 0.827 116 S CB 0.919 64.120 63.200 0.002 0.000 1.130 116 S HN 0.216 nan 8.310 nan 0.000 0.467 117 W N 1.600 122.900 121.300 0.001 0.000 2.338 117 W HA -0.164 4.495 4.660 -0.001 0.000 0.304 117 W C 2.143 178.687 176.519 0.041 0.000 1.212 117 W CA 2.120 59.481 57.345 0.027 0.000 1.264 117 W CB -0.597 28.883 29.460 0.034 0.000 1.142 117 W HN 0.833 nan 8.180 nan 0.000 0.512 118 S N 0.137 115.871 115.700 0.056 0.000 2.378 118 S HA -0.306 4.164 4.470 -0.001 0.000 0.229 118 S C 1.912 176.471 174.600 -0.068 0.000 1.052 118 S CA 3.444 61.639 58.200 -0.009 0.000 1.084 118 S CB -0.819 62.397 63.200 0.026 0.000 0.950 118 S HN 0.505 nan 8.310 nan 0.000 0.440 119 T N -0.113 114.380 114.554 -0.102 0.000 2.857 119 T HA 0.110 4.460 4.350 -0.001 0.000 0.266 119 T C 1.869 176.581 174.700 0.019 0.000 1.048 119 T CA 1.126 63.178 62.100 -0.080 0.000 1.139 119 T CB -0.626 68.032 68.868 -0.350 0.000 0.874 119 T HN 0.462 nan 8.240 nan 0.000 0.455 120 I N 2.232 122.711 120.570 -0.152 0.000 2.163 120 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 120 I C 3.488 179.455 176.117 -0.250 0.000 1.085 120 I CA 2.071 63.233 61.300 -0.230 0.000 1.347 120 I CB -0.968 36.763 38.000 -0.449 0.000 1.044 120 I HN 0.532 nan 8.210 nan 0.000 0.408 121 E N 0.751 120.687 120.200 -0.440 0.000 2.077 121 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 121 E C 1.760 178.324 176.600 -0.060 0.000 0.989 121 E CA 1.819 58.032 56.400 -0.312 0.000 0.800 121 E CB -0.757 28.749 29.700 -0.324 0.000 0.746 121 E HN 0.487 nan 8.360 nan 0.000 0.452 122 D N -0.882 119.545 120.400 0.044 0.000 2.144 122 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 122 D C 1.700 178.103 176.300 0.170 0.000 0.984 122 D CA 0.854 54.941 54.000 0.145 0.000 0.834 122 D CB -0.451 40.517 40.800 0.280 0.000 0.955 122 D HN 0.686 nan 8.370 nan 0.000 0.465 123 W N 1.564 122.897 121.300 0.054 0.000 2.388 123 W HA -0.149 4.510 4.660 -0.001 0.000 0.294 123 W C 2.154 178.678 176.519 0.009 0.000 1.212 123 W CA 1.008 58.373 57.345 0.033 0.000 1.271 123 W CB -0.018 29.488 29.460 0.075 0.000 1.126 123 W HN 0.084 nan 8.180 nan 0.000 0.535 124 Q N -0.281 119.568 119.800 0.082 0.000 2.079 124 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 124 Q C 1.993 177.963 176.000 -0.051 0.000 0.974 124 Q CA 2.448 58.249 55.803 -0.002 0.000 0.840 124 Q CB -0.292 28.434 28.738 -0.020 0.000 0.898 124 Q HN -0.002 nan 8.270 nan 0.000 0.430 125 T N 1.598 116.125 114.554 -0.045 0.000 2.708 125 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 125 T C 1.714 176.365 174.700 -0.082 0.000 1.037 125 T CA 1.205 63.278 62.100 -0.046 0.000 1.146 125 T CB -0.334 68.520 68.868 -0.023 0.000 0.865 125 T HN 0.241 nan 8.240 nan 0.000 0.435 126 L N 1.213 122.347 121.223 -0.149 0.000 1.989 126 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 126 L C 2.549 179.361 176.870 -0.097 0.000 1.071 126 L CA 1.659 56.379 54.840 -0.200 0.000 0.749 126 L CB -1.137 40.649 42.059 -0.455 0.000 0.890 126 L HN 0.328 nan 8.230 nan 0.000 0.431 127 C N -0.534 118.676 119.300 -0.150 0.000 2.403 127 C HA -0.214 4.245 4.460 -0.001 0.000 0.277 127 C C 2.723 177.646 174.990 -0.110 0.000 1.248 127 C CA 1.194 60.140 59.018 -0.120 0.000 1.762 127 C CB -1.120 26.535 27.740 -0.142 0.000 2.014 127 C HN 0.638 nan 8.230 nan 0.000 0.486 128 Q N 0.255 120.010 119.800 -0.076 0.000 2.049 128 Q HA -0.146 4.193 4.340 -0.001 0.000 0.198 128 Q C 2.322 178.295 176.000 -0.045 0.000 0.971 128 Q CA 1.150 56.921 55.803 -0.054 0.000 0.833 128 Q CB -0.182 28.536 28.738 -0.033 0.000 0.896 128 Q HN 0.646 nan 8.270 nan 0.000 0.434 129 K N 0.370 120.746 120.400 -0.039 0.000 2.103 129 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 129 K C 1.606 178.192 176.600 -0.022 0.000 1.048 129 K CA 0.966 57.236 56.287 -0.027 0.000 0.930 129 K CB 0.200 32.683 32.500 -0.028 0.000 0.716 129 K HN -0.027 nan 8.250 nan 0.000 0.444 130 K N 0.036 120.425 120.400 -0.019 0.000 2.353 130 K HA 0.016 4.335 4.320 -0.001 0.000 0.195 130 K C 0.141 176.679 176.600 -0.102 0.000 1.031 130 K CA 0.027 56.302 56.287 -0.020 0.000 1.079 130 K CB 0.160 32.721 32.500 0.101 0.000 0.857 130 K HN 0.071 nan 8.250 nan 0.000 0.535 131 N N 2.044 120.673 118.700 -0.118 0.000 2.714 131 N HA -0.181 4.559 4.740 -0.001 0.000 0.252 131 N C -1.297 174.073 175.510 -0.232 0.000 1.014 131 N CA 0.719 53.685 53.050 -0.140 0.000 0.735 131 N CB -0.720 37.712 38.487 -0.092 0.000 0.924 131 N HN 0.092 nan 8.380 nan 0.000 0.540 132 K N 0.842 121.004 120.400 -0.396 0.000 2.427 132 K HA 0.219 4.538 4.320 -0.001 0.000 0.252 132 K C -0.313 175.926 176.600 -0.602 0.000 0.931 132 K CA -0.750 55.162 56.287 -0.626 0.000 0.793 132 K CB 1.352 33.139 32.500 -1.188 0.000 1.211 132 K HN 0.107 nan 8.250 nan 0.000 0.426 133 K N 2.690 122.872 120.400 -0.364 0.000 2.121 133 K HA 0.148 4.468 4.320 -0.001 0.000 0.235 133 K C -0.597 175.939 176.600 -0.107 0.000 1.200 133 K CA -0.155 56.029 56.287 -0.172 0.000 1.115 133 K CB -0.286 32.177 32.500 -0.062 0.000 1.474 133 K HN 0.233 nan 8.250 nan 0.000 0.295 134 F N 3.758 123.732 119.950 0.040 0.000 2.538 134 F HA 0.068 4.594 4.527 -0.001 0.000 0.371 134 F C -1.499 174.543 175.800 0.402 0.000 1.087 134 F CA -2.283 55.812 58.000 0.158 0.000 1.250 134 F CB -0.030 38.958 39.000 -0.020 0.000 1.110 134 F HN 0.328 nan 8.300 nan 0.000 0.570 135 P HA 0.380 nan 4.420 nan 0.000 0.276 135 P C -0.975 176.447 177.300 0.204 0.000 1.230 135 P CA -0.024 63.253 63.100 0.294 0.000 0.776 135 P CB 1.453 33.266 31.700 0.189 0.000 0.888 136 A N 3.517 126.353 122.820 0.028 0.000 2.588 136 A HA 0.786 5.105 4.320 -0.001 0.000 0.290 136 A C -1.304 176.227 177.584 -0.089 0.000 1.136 136 A CA -0.697 51.203 52.037 -0.228 0.000 0.681 136 A CB 1.084 19.660 19.000 -0.706 0.000 1.282 136 A HN 0.418 nan 8.150 nan 0.000 0.421 137 I N 0.568 121.085 120.570 -0.089 0.000 2.509 137 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 137 I C -0.936 175.161 176.117 -0.033 0.000 1.020 137 I CA -0.415 60.908 61.300 0.038 0.000 1.088 137 I CB 1.945 40.041 38.000 0.160 0.000 1.267 137 I HN 0.470 nan 8.210 nan 0.000 0.430 138 I N 5.355 125.930 120.570 0.008 0.000 2.321 138 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 138 I C -0.088 176.072 176.117 0.072 0.000 0.998 138 I CA -0.380 60.921 61.300 0.003 0.000 1.227 138 I CB 1.376 39.367 38.000 -0.015 0.000 1.368 138 I HN 0.578 nan 8.210 nan 0.000 0.466 139 Q N 5.536 125.359 119.800 0.037 0.000 2.241 139 Q HA 0.548 4.887 4.340 -0.001 0.000 0.254 139 Q C -1.520 174.508 176.000 0.047 0.000 0.917 139 Q CA -0.583 55.242 55.803 0.037 0.000 0.919 139 Q CB 1.956 30.690 28.738 -0.007 0.000 1.237 139 Q HN 0.498 nan 8.270 nan 0.000 0.434 140 V N 3.649 123.586 119.914 0.038 0.000 2.495 140 V HA 0.162 4.282 4.120 -0.001 0.000 0.298 140 V C -0.627 175.454 176.094 -0.021 0.000 1.031 140 V CA -0.842 61.484 62.300 0.044 0.000 0.871 140 V CB 1.787 33.680 31.823 0.117 0.000 0.988 140 V HN 0.898 nan 8.190 nan 0.000 0.432 141 D N 2.949 123.352 120.400 0.004 0.000 2.389 141 D HA 0.296 4.935 4.640 -0.001 0.000 0.247 141 D C 0.861 177.162 176.300 0.002 0.000 1.128 141 D CA 0.369 54.368 54.000 -0.003 0.000 0.884 141 D CB 1.443 42.250 40.800 0.012 0.000 1.194 141 D HN 0.720 nan 8.370 nan 0.000 0.441 142 T N 0.195 114.750 114.554 0.001 0.000 3.231 142 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 142 T C 0.368 175.106 174.700 0.062 0.000 1.001 142 T CA -0.572 61.548 62.100 0.034 0.000 0.920 142 T CB 0.000 68.881 68.868 0.021 0.000 1.140 142 T HN 0.420 nan 8.240 nan 0.000 0.525 143 N N -0.946 117.782 118.700 0.046 0.000 2.461 143 N HA -0.011 4.729 4.740 -0.001 0.000 0.330 143 N C 0.881 176.407 175.510 0.027 0.000 1.636 143 N CA 0.213 53.288 53.050 0.042 0.000 3.239 143 N CB -0.726 37.794 38.487 0.054 0.000 1.555 143 N HN 0.063 nan 8.380 nan 0.000 1.133 144 M N 0.853 120.470 119.600 0.029 0.000 2.213 144 M HA 0.101 4.580 4.480 -0.001 0.000 0.263 144 M C 0.214 176.518 176.300 0.008 0.000 1.062 144 M CA 1.229 56.542 55.300 0.022 0.000 1.105 144 M CB -1.064 31.561 32.600 0.041 0.000 1.385 144 M HN 0.161 nan 8.290 nan 0.000 0.417 145 S N 0.003 115.708 115.700 0.009 0.000 3.559 145 S HA -0.216 4.253 4.470 -0.001 0.000 0.369 145 S C 0.923 175.519 174.600 -0.007 0.000 0.987 145 S CA 1.278 59.480 58.200 0.004 0.000 1.187 145 S CB -1.102 62.102 63.200 0.007 0.000 0.914 145 S HN 0.634 nan 8.310 nan 0.000 0.480 146 R N -0.314 120.177 120.500 -0.015 0.000 2.580 146 R HA 0.540 4.879 4.340 -0.001 0.000 0.169 146 R C -0.366 175.910 176.300 -0.040 0.000 1.399 146 R CA 0.056 56.137 56.100 -0.031 0.000 1.206 146 R CB 0.371 30.645 30.300 -0.043 0.000 1.215 146 R HN 0.392 nan 8.270 nan 0.000 0.486 147 L N 0.684 121.876 121.223 -0.051 0.000 2.386 147 L HA 0.655 4.994 4.340 -0.001 0.000 0.271 147 L C -0.757 176.087 176.870 -0.043 0.000 0.993 147 L CA -0.493 54.313 54.840 -0.057 0.000 0.819 147 L CB 2.374 44.383 42.059 -0.083 0.000 1.294 147 L HN 0.702 nan 8.230 nan 0.000 0.414 148 G N 1.804 110.587 108.800 -0.030 0.000 2.465 148 G HA2 0.066 4.025 3.960 -0.001 0.000 0.681 148 G HA3 0.066 4.025 3.960 -0.001 0.000 0.681 148 G C -1.419 173.493 174.900 0.020 0.000 1.340 148 G CA -1.315 43.780 45.100 -0.008 0.000 0.884 148 G HN 0.292 nan 8.290 nan 0.000 0.650 149 L N 2.164 123.417 121.223 0.051 0.000 2.640 149 L HA 0.190 4.529 4.340 -0.001 0.000 0.280 149 L C 1.345 178.250 176.870 0.058 0.000 1.229 149 L CA 0.555 55.444 54.840 0.082 0.000 0.919 149 L CB -0.200 41.935 42.059 0.126 0.000 1.168 149 L HN 0.855 nan 8.230 nan 0.000 0.496 150 D N 2.698 123.128 120.400 0.050 0.000 2.414 150 D HA 0.055 4.694 4.640 -0.001 0.000 0.251 150 D C 0.984 177.302 176.300 0.030 0.000 1.252 150 D CA -0.369 53.651 54.000 0.034 0.000 0.999 150 D CB 0.489 41.304 40.800 0.025 0.000 1.093 150 D HN 0.443 nan 8.370 nan 0.000 0.515 151 K N -0.169 120.242 120.400 0.019 0.000 2.032 151 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 151 K C 1.814 178.409 176.600 -0.008 0.000 1.048 151 K CA 1.313 57.607 56.287 0.012 0.000 0.927 151 K CB -0.048 32.458 32.500 0.010 0.000 0.712 151 K HN 0.314 nan 8.250 nan 0.000 0.441 152 K N 0.538 120.926 120.400 -0.021 0.000 2.057 152 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 152 K C 2.066 178.604 176.600 -0.103 0.000 1.049 152 K CA 1.866 58.118 56.287 -0.057 0.000 0.931 152 K CB -0.013 32.456 32.500 -0.053 0.000 0.714 152 K HN 0.283 nan 8.250 nan 0.000 0.440 153 E N 0.557 120.719 120.200 -0.062 0.000 2.150 153 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 153 E C 1.938 178.511 176.600 -0.045 0.000 0.985 153 E CA 0.635 56.992 56.400 -0.071 0.000 0.814 153 E CB -0.031 29.728 29.700 0.098 0.000 0.752 153 E HN 0.113 nan 8.360 nan 0.000 0.466 154 L N 1.304 122.535 121.223 0.014 0.000 2.083 154 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 154 L C 2.105 178.972 176.870 -0.005 0.000 1.083 154 L CA 1.727 56.596 54.840 0.048 0.000 0.752 154 L CB -0.287 41.809 42.059 0.062 0.000 0.899 154 L HN 0.002 nan 8.230 nan 0.000 0.433 155 Q N 0.187 119.952 119.800 -0.059 0.000 2.084 155 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 155 Q C 2.214 178.123 176.000 -0.151 0.000 0.978 155 Q CA 1.762 57.517 55.803 -0.080 0.000 0.844 155 Q CB -0.274 28.415 28.738 -0.082 0.000 0.898 155 Q HN 0.609 nan 8.270 nan 0.000 0.426 156 K N 0.347 120.558 120.400 -0.316 0.000 2.103 156 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 156 K C 2.123 178.433 176.600 -0.483 0.000 1.048 156 K CA 0.909 56.831 56.287 -0.608 0.000 0.930 156 K CB -0.236 31.511 32.500 -1.255 0.000 0.716 156 K HN 0.038 nan 8.250 nan 0.000 0.444 157 L N 1.629 122.748 121.223 -0.173 0.000 1.994 157 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 157 L C 1.996 178.995 176.870 0.216 0.000 1.071 157 L CA 1.475 56.499 54.840 0.307 0.000 0.745 157 L CB -0.323 41.986 42.059 0.416 0.000 0.892 157 L HN 0.106 nan 8.230 nan 0.000 0.431 158 I N -0.423 120.210 120.570 0.105 0.000 2.194 158 I HA -0.378 3.791 4.170 -0.001 0.000 0.246 158 I C 2.373 178.521 176.117 0.053 0.000 1.093 158 I CA 1.665 63.005 61.300 0.066 0.000 1.355 158 I CB -0.333 37.682 38.000 0.026 0.000 1.046 158 I HN 0.253 nan 8.210 nan 0.000 0.413 159 K N -0.064 120.348 120.400 0.020 0.000 2.288 159 K HA -0.096 4.223 4.320 -0.001 0.000 0.201 159 K C 0.419 177.062 176.600 0.073 0.000 1.048 159 K CA 0.709 57.007 56.287 0.019 0.000 0.956 159 K CB 0.003 32.486 32.500 -0.029 0.000 0.746 159 K HN 0.149 nan 8.250 nan 0.000 0.461 160 N N -0.201 118.583 118.700 0.141 0.000 2.710 160 N HA 0.124 4.863 4.740 -0.001 0.000 0.244 160 N C -2.771 172.923 175.510 0.308 0.000 1.321 160 N CA -1.561 51.619 53.050 0.216 0.000 0.758 160 N CB 1.214 39.861 38.487 0.266 0.000 1.284 160 N HN -0.223 nan 8.380 nan 0.000 0.530 161 P HA 0.191 nan 4.420 nan 0.000 0.249 161 P C 0.460 177.955 177.300 0.324 0.000 1.544 161 P CA 0.005 63.318 63.100 0.354 0.000 0.932 161 P CB 0.024 31.891 31.700 0.278 0.000 1.524 162 T N -0.244 114.448 114.554 0.229 0.000 2.869 162 T HA -0.192 4.158 4.350 -0.001 0.000 0.270 162 T C 1.552 176.341 174.700 0.147 0.000 1.082 162 T CA 0.848 63.048 62.100 0.166 0.000 1.123 162 T CB -0.638 68.304 68.868 0.123 0.000 0.856 162 T HN 0.112 nan 8.240 nan 0.000 0.499 163 I N 0.672 121.321 120.570 0.133 0.000 2.264 163 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 163 I C 1.574 177.688 176.117 -0.005 0.000 1.111 163 I CA 1.122 62.436 61.300 0.023 0.000 1.382 163 I CB -0.455 37.485 38.000 -0.099 0.000 1.060 163 I HN 0.152 nan 8.210 nan 0.000 0.418 164 F N 0.754 120.756 119.950 0.087 0.000 2.365 164 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 164 F C 2.309 178.143 175.800 0.057 0.000 1.090 164 F CA 1.268 59.312 58.000 0.073 0.000 1.408 164 F CB -0.312 38.725 39.000 0.061 0.000 1.060 164 F HN 0.187 nan 8.300 nan 0.000 0.534 165 E N -0.551 119.772 120.200 0.206 0.000 2.127 165 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 165 E C 1.849 178.492 176.600 0.071 0.000 0.964 165 E CA 0.377 56.850 56.400 0.122 0.000 0.832 165 E CB 0.064 29.825 29.700 0.102 0.000 0.790 165 E HN 0.036 nan 8.360 nan 0.000 0.465 166 K N 0.284 120.722 120.400 0.062 0.000 2.361 166 K HA 0.228 4.547 4.320 -0.001 0.000 0.196 166 K C 0.430 177.041 176.600 0.018 0.000 1.039 166 K CA 0.179 56.479 56.287 0.022 0.000 1.001 166 K CB 0.741 33.250 32.500 0.016 0.000 0.795 166 K HN 0.053 nan 8.250 nan 0.000 0.495 167 A N 0.467 123.328 122.820 0.067 0.000 2.437 167 A HA 0.454 4.773 4.320 -0.001 0.000 0.292 167 A C -1.108 176.540 177.584 0.107 0.000 1.173 167 A CA -0.572 51.543 52.037 0.130 0.000 0.785 167 A CB 1.417 20.585 19.000 0.280 0.000 1.351 167 A HN 0.033 nan 8.150 nan 0.000 0.431 168 E N 1.403 121.690 120.200 0.144 0.000 2.063 168 E HA 0.341 4.690 4.350 -0.001 0.000 0.265 168 E C -1.070 175.579 176.600 0.081 0.000 0.919 168 E CA -0.469 55.991 56.400 0.099 0.000 0.756 168 E CB 0.488 30.239 29.700 0.086 0.000 1.120 168 E HN 0.447 nan 8.360 nan 0.000 0.414 169 I N 5.415 126.008 120.570 0.038 0.000 2.308 169 I HA 0.046 4.216 4.170 -0.001 0.000 0.293 169 I C 1.336 177.465 176.117 0.020 0.000 1.078 169 I CA -0.246 61.051 61.300 -0.004 0.000 1.292 169 I CB 0.706 38.629 38.000 -0.129 0.000 1.423 169 I HN 0.321 nan 8.210 nan 0.000 0.493 170 K N 5.350 125.746 120.400 -0.007 0.000 2.097 170 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 170 K C -0.185 176.159 176.600 -0.428 0.000 1.049 170 K CA 1.387 57.571 56.287 -0.172 0.000 0.933 170 K CB -0.055 32.414 32.500 -0.051 0.000 0.717 170 K HN 0.461 nan 8.250 nan 0.000 0.442 171 Y N -1.422 118.950 120.300 0.119 0.000 2.581 171 Y HA 0.393 4.942 4.550 -0.001 0.000 0.337 171 Y C -0.455 175.535 175.900 0.151 0.000 1.108 171 Y CA -0.984 57.202 58.100 0.144 0.000 1.033 171 Y CB 1.434 39.995 38.460 0.170 0.000 1.318 171 Y HN -0.264 nan 8.280 nan 0.000 0.459 172 I N 3.565 124.339 120.570 0.340 0.000 2.354 172 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 172 I C -0.959 175.366 176.117 0.347 0.000 0.989 172 I CA -0.565 60.916 61.300 0.303 0.000 1.188 172 I CB 1.480 39.640 38.000 0.268 0.000 1.342 172 I HN 0.376 nan 8.210 nan 0.000 0.457 173 L N 5.775 127.163 121.223 0.275 0.000 2.354 173 L HA 0.701 5.040 4.340 -0.001 0.000 0.269 173 L C -0.499 176.368 176.870 -0.005 0.000 1.005 173 L CA 0.104 55.059 54.840 0.193 0.000 0.819 173 L CB 2.049 44.175 42.059 0.112 0.000 1.311 173 L HN 0.643 nan 8.230 nan 0.000 0.423 174 S N 0.982 116.561 115.700 -0.202 0.000 2.732 174 S HA 0.637 5.106 4.470 -0.001 0.000 0.293 174 S C -1.853 172.807 174.600 0.101 0.000 1.159 174 S CA -0.447 57.578 58.200 -0.292 0.000 0.847 174 S CB 1.319 63.901 63.200 -1.030 0.000 1.169 174 S HN 0.810 nan 8.310 nan 0.000 0.501 175 H N 0.275 119.327 119.070 -0.030 0.000 2.856 175 H HA 0.555 5.110 4.556 -0.001 0.000 0.355 175 H C -1.298 173.925 175.328 -0.175 0.000 1.079 175 H CA -0.451 55.516 56.048 -0.136 0.000 1.240 175 H CB 0.781 30.469 29.762 -0.123 0.000 1.701 175 H HN 0.495 nan 8.280 nan 0.000 0.527 176 L N 3.954 124.728 121.223 -0.748 0.000 2.397 176 L HA 0.316 4.655 4.340 -0.001 0.000 0.271 176 L C 1.152 177.816 176.870 -0.344 0.000 1.148 176 L CA 0.272 54.803 54.840 -0.515 0.000 0.825 176 L CB 1.183 42.883 42.059 -0.599 0.000 1.117 176 L HN 0.895 nan 8.230 nan 0.000 0.456 177 A N 2.689 125.406 122.820 -0.173 0.000 2.021 177 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 177 A C 1.110 178.580 177.584 -0.189 0.000 1.163 177 A CA 0.716 52.675 52.037 -0.131 0.000 0.676 177 A CB -0.087 18.860 19.000 -0.088 0.000 0.818 177 A HN 0.857 nan 8.150 nan 0.000 0.453 178 N N -0.375 118.177 118.700 -0.246 0.000 2.416 178 N HA 0.095 4.834 4.740 -0.001 0.000 0.267 178 N C 1.186 176.595 175.510 -0.168 0.000 1.294 178 N CA 0.588 53.468 53.050 -0.282 0.000 0.891 178 N CB 0.749 38.840 38.487 -0.661 0.000 1.238 178 N HN 0.353 nan 8.380 nan 0.000 0.508 179 G N 2.040 110.731 108.800 -0.181 0.000 2.462 179 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 179 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 179 G C 1.415 176.302 174.900 -0.021 0.000 1.121 179 G CA 0.758 45.761 45.100 -0.161 0.000 0.758 179 G HN 0.342 nan 8.290 nan 0.000 0.559 180 E N 0.803 120.993 120.200 -0.017 0.000 2.502 180 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 180 E C -0.349 176.392 176.600 0.235 0.000 1.062 180 E CA 0.165 56.592 56.400 0.046 0.000 0.867 180 E CB 0.076 29.776 29.700 0.001 0.000 0.888 180 E HN 0.263 nan 8.360 nan 0.000 0.510 181 D N 0.450 120.946 120.400 0.161 0.000 2.462 181 D HA 0.376 5.015 4.640 -0.001 0.000 0.249 181 D C 0.632 176.958 176.300 0.043 0.000 1.117 181 D CA -0.053 54.020 54.000 0.122 0.000 0.900 181 D CB 1.220 42.110 40.800 0.149 0.000 1.039 181 D HN 0.012 nan 8.370 nan 0.000 0.516 182 A N 2.530 125.262 122.820 -0.147 0.000 1.986 182 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 182 A C 1.998 179.529 177.584 -0.088 0.000 1.171 182 A CA 2.040 53.918 52.037 -0.264 0.000 0.640 182 A CB -0.359 18.340 19.000 -0.503 0.000 0.811 182 A HN 0.553 nan 8.150 nan 0.000 0.451 183 S N -1.452 114.227 115.700 -0.036 0.000 2.561 183 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 183 S C 0.833 175.453 174.600 0.032 0.000 0.977 183 S CA -0.091 58.104 58.200 -0.007 0.000 0.926 183 S CB -0.526 62.661 63.200 -0.022 0.000 0.769 183 S HN 0.606 nan 8.310 nan 0.000 0.533 184 H N 2.286 121.350 119.070 -0.010 0.000 2.848 184 H HA 0.303 4.859 4.556 -0.001 0.000 0.317 184 H C 0.765 176.115 175.328 0.037 0.000 1.046 184 H CA 0.408 56.463 56.048 0.012 0.000 1.470 184 H CB 1.166 30.934 29.762 0.011 0.000 1.483 184 H HN 0.262 nan 8.280 nan 0.000 0.548 185 S N 2.571 118.333 115.700 0.104 0.000 2.419 185 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 185 S C 2.082 176.834 174.600 0.252 0.000 1.016 185 S CA 1.053 59.338 58.200 0.141 0.000 0.974 185 S CB 0.195 63.421 63.200 0.044 0.000 0.786 185 S HN 0.539 nan 8.310 nan 0.000 0.492 186 S N 1.753 117.719 115.700 0.445 0.000 2.489 186 S HA 0.063 4.532 4.470 -0.001 0.000 0.228 186 S C 1.652 176.385 174.600 0.222 0.000 0.995 186 S CA 0.123 58.483 58.200 0.266 0.000 0.934 186 S CB -0.206 63.104 63.200 0.183 0.000 0.771 186 S HN 0.450 nan 8.310 nan 0.000 0.522 187 N N 2.744 121.587 118.700 0.239 0.000 2.058 187 N HA -0.048 4.692 4.740 -0.001 0.000 0.191 187 N C 1.378 177.194 175.510 0.511 0.000 1.037 187 N CA 1.179 54.410 53.050 0.302 0.000 0.848 187 N CB -0.632 37.946 38.487 0.151 0.000 1.021 187 N HN 0.292 nan 8.380 nan 0.000 0.422 188 N N 1.102 120.046 118.700 0.406 0.000 2.188 188 N HA -0.056 4.683 4.740 -0.001 0.000 0.184 188 N C 1.557 177.189 175.510 0.204 0.000 1.018 188 N CA 0.848 54.078 53.050 0.301 0.000 0.858 188 N CB -0.115 38.496 38.487 0.208 0.000 0.989 188 N HN 0.345 nan 8.380 nan 0.000 0.426 189 K N 0.623 121.139 120.400 0.193 0.000 2.057 189 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 189 K C 2.029 178.730 176.600 0.169 0.000 1.049 189 K CA 0.990 57.366 56.287 0.149 0.000 0.931 189 K CB -0.086 32.495 32.500 0.134 0.000 0.714 189 K HN 0.283 nan 8.250 nan 0.000 0.440 190 Q N 0.509 120.452 119.800 0.239 0.000 2.084 190 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 190 Q C 2.222 178.408 176.000 0.310 0.000 0.978 190 Q CA 1.116 57.097 55.803 0.297 0.000 0.844 190 Q CB -0.092 28.888 28.738 0.403 0.000 0.898 190 Q HN 0.186 nan 8.270 nan 0.000 0.426 191 L N 0.576 122.005 121.223 0.344 0.000 2.017 191 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 191 L C 2.166 179.058 176.870 0.036 0.000 1.073 191 L CA 2.198 57.119 54.840 0.135 0.000 0.745 191 L CB -0.815 41.177 42.059 -0.111 0.000 0.894 191 L HN 0.125 nan 8.230 nan 0.000 0.432 192 A N -0.338 122.510 122.820 0.047 0.000 1.883 192 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 192 A C 2.477 180.081 177.584 0.034 0.000 1.186 192 A CA 2.262 54.312 52.037 0.022 0.000 0.624 192 A CB -1.379 17.639 19.000 0.030 0.000 0.822 192 A HN 0.618 nan 8.150 nan 0.000 0.444 193 A N -1.250 121.614 122.820 0.073 0.000 1.883 193 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 193 A C 2.063 179.711 177.584 0.106 0.000 1.186 193 A CA 1.850 53.936 52.037 0.081 0.000 0.624 193 A CB -0.753 18.305 19.000 0.098 0.000 0.822 193 A HN 0.673 nan 8.150 nan 0.000 0.444 194 F N 1.009 120.888 119.950 -0.119 0.000 2.134 194 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 194 F C 2.035 177.719 175.800 -0.193 0.000 1.097 194 F CA 1.825 59.692 58.000 -0.222 0.000 1.264 194 F CB -0.534 38.157 39.000 -0.514 0.000 1.001 194 F HN 0.200 nan 8.300 nan 0.000 0.479 195 K N -0.152 120.132 120.400 -0.195 0.000 2.103 195 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 195 K C 2.222 178.740 176.600 -0.137 0.000 1.048 195 K CA 1.486 57.642 56.287 -0.219 0.000 0.930 195 K CB -0.248 32.191 32.500 -0.102 0.000 0.716 195 K HN 0.239 nan 8.250 nan 0.000 0.444 196 R N 0.506 120.969 120.500 -0.061 0.000 2.096 196 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 196 R C 2.250 178.530 176.300 -0.032 0.000 1.127 196 R CA 1.052 57.132 56.100 -0.034 0.000 0.968 196 R CB -0.252 30.046 30.300 -0.003 0.000 0.861 196 R HN 0.020 nan 8.270 nan 0.000 0.440 197 V N 1.280 121.185 119.914 -0.014 0.000 2.358 197 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 197 V C 2.249 178.312 176.094 -0.052 0.000 1.047 197 V CA 1.530 63.837 62.300 0.013 0.000 1.035 197 V CB -0.359 31.538 31.823 0.124 0.000 0.658 197 V HN 0.282 nan 8.190 nan 0.000 0.452 198 L N 0.372 121.494 121.223 -0.169 0.000 2.046 198 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 198 L C 2.649 179.429 176.870 -0.149 0.000 1.077 198 L CA 1.607 56.314 54.840 -0.223 0.000 0.747 198 L CB -0.783 41.029 42.059 -0.412 0.000 0.896 198 L HN 0.361 nan 8.230 nan 0.000 0.432 199 A N -0.797 121.950 122.820 -0.120 0.000 2.121 199 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 199 A C 2.088 179.626 177.584 -0.076 0.000 1.154 199 A CA 1.189 53.172 52.037 -0.090 0.000 0.679 199 A CB -0.291 18.667 19.000 -0.070 0.000 0.795 199 A HN 0.526 nan 8.150 nan 0.000 0.458 200 Q N -1.014 118.746 119.800 -0.067 0.000 2.319 200 Q HA 0.341 4.680 4.340 -0.001 0.000 0.202 200 Q C -0.444 175.514 176.000 -0.070 0.000 0.896 200 Q CA -0.021 55.751 55.803 -0.051 0.000 0.942 200 Q CB 0.286 29.010 28.738 -0.023 0.000 1.083 200 Q HN 0.577 nan 8.270 nan 0.000 0.510 201 L N 0.629 121.783 121.223 -0.115 0.000 2.319 201 L HA 0.502 4.842 4.340 -0.001 0.000 0.267 201 L C -2.264 174.409 176.870 -0.329 0.000 1.011 201 L CA -2.558 52.152 54.840 -0.216 0.000 0.818 201 L CB 0.959 42.914 42.059 -0.173 0.000 1.316 201 L HN -0.173 nan 8.230 nan 0.000 0.432 202 P HA 0.038 nan 4.420 nan 0.000 0.268 202 P C -0.544 176.532 177.300 -0.373 0.000 1.208 202 P CA -0.328 62.495 63.100 -0.462 0.000 0.777 202 P CB 0.251 31.588 31.700 -0.605 0.000 0.875 203 T N -0.469 113.966 114.554 -0.199 0.000 2.930 203 T HA 0.393 4.743 4.350 -0.001 0.000 0.306 203 T C -0.052 174.607 174.700 -0.070 0.000 1.045 203 T CA -0.362 61.668 62.100 -0.117 0.000 1.134 203 T CB -0.011 68.814 68.868 -0.072 0.000 0.961 203 T HN 0.624 nan 8.240 nan 0.000 0.545 204 C N 2.906 122.190 119.300 -0.027 0.000 3.302 204 C HA 0.449 4.909 4.460 -0.001 0.000 0.347 204 C C -0.560 174.448 174.990 0.030 0.000 1.218 204 C CA -1.027 58.010 59.018 0.033 0.000 1.234 204 C CB 1.254 29.076 27.740 0.137 0.000 1.551 204 C HN 1.168 nan 8.230 nan 0.000 0.501 205 K N 2.162 122.564 120.400 0.004 0.000 2.440 205 K HA 0.455 4.774 4.320 -0.001 0.000 0.270 205 K C -0.617 176.113 176.600 0.216 0.000 0.980 205 K CA 0.040 56.352 56.287 0.041 0.000 0.953 205 K CB 0.549 32.925 32.500 -0.207 0.000 0.925 205 K HN 0.497 nan 8.250 nan 0.000 0.497 206 V N 0.695 120.810 119.914 0.336 0.000 2.841 206 V HA 0.344 4.463 4.120 -0.001 0.000 0.310 206 V C -0.685 175.606 176.094 0.329 0.000 1.090 206 V CA -0.831 61.599 62.300 0.217 0.000 0.930 206 V CB 1.980 33.639 31.823 -0.272 0.000 1.014 206 V HN 0.813 nan 8.190 nan 0.000 0.425 207 S N 1.964 117.822 115.700 0.264 0.000 2.547 207 S HA 0.759 5.228 4.470 -0.001 0.000 0.281 207 S C -0.675 174.159 174.600 0.390 0.000 1.118 207 S CA -0.212 58.140 58.200 0.254 0.000 0.947 207 S CB 1.596 64.783 63.200 -0.022 0.000 1.053 207 S HN 0.692 nan 8.310 nan 0.000 0.482 208 F N 3.193 123.300 119.950 0.261 0.000 2.675 208 F HA 0.599 5.126 4.527 -0.001 0.000 0.315 208 F C 0.389 176.283 175.800 0.157 0.000 0.888 208 F CA 0.570 58.721 58.000 0.252 0.000 1.100 208 F CB 0.072 39.410 39.000 0.563 0.000 0.908 208 F HN 0.687 nan 8.300 nan 0.000 0.657 209 A N 2.104 125.037 122.820 0.188 0.000 2.290 209 A HA 0.553 4.872 4.320 -0.001 0.000 0.310 209 A C -0.167 177.359 177.584 -0.097 0.000 1.202 209 A CA -0.410 51.610 52.037 -0.028 0.000 0.837 209 A CB 0.088 19.178 19.000 0.151 0.000 1.139 209 A HN 0.443 nan 8.150 nan 0.000 0.509 210 N N 1.588 120.174 118.700 -0.190 0.000 2.514 210 N HA 0.206 4.945 4.740 -0.001 0.000 0.299 210 N C 0.973 176.419 175.510 -0.105 0.000 1.292 210 N CA 0.044 53.022 53.050 -0.121 0.000 0.963 210 N CB -0.487 37.932 38.487 -0.114 0.000 1.124 210 N HN 0.290 nan 8.380 nan 0.000 0.580 211 S N -0.998 114.665 115.700 -0.062 0.000 2.359 211 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 211 S C 1.850 176.421 174.600 -0.049 0.000 1.039 211 S CA 1.751 59.921 58.200 -0.050 0.000 1.042 211 S CB -1.246 61.939 63.200 -0.024 0.000 0.915 211 S HN 0.793 nan 8.310 nan 0.000 0.439 212 G N 1.080 109.801 108.800 -0.131 0.000 2.418 212 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.217 212 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.217 212 G C 1.478 176.322 174.900 -0.093 0.000 1.158 212 G CA 0.978 45.921 45.100 -0.261 0.000 0.771 212 G HN 0.579 nan 8.290 nan 0.000 0.545 213 G N 1.235 109.944 108.800 -0.152 0.000 2.469 213 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 213 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 213 G C 1.764 176.648 174.900 -0.026 0.000 1.150 213 G CA 0.879 45.870 45.100 -0.183 0.000 0.763 213 G HN 0.450 nan 8.290 nan 0.000 0.561 214 I N -0.338 120.197 120.570 -0.057 0.000 2.185 214 I HA -0.208 3.962 4.170 -0.001 0.000 0.246 214 I C 1.858 177.895 176.117 -0.134 0.000 1.088 214 I CA 1.118 62.312 61.300 -0.176 0.000 1.347 214 I CB -0.230 37.475 38.000 -0.493 0.000 1.041 214 I HN 0.095 nan 8.210 nan 0.000 0.415 215 F N 0.076 120.074 119.950 0.081 0.000 2.692 215 F HA 0.153 4.679 4.527 -0.001 0.000 0.303 215 F C 1.580 177.487 175.800 0.178 0.000 1.114 215 F CA 0.274 58.377 58.000 0.172 0.000 1.361 215 F CB -0.190 38.919 39.000 0.181 0.000 1.063 215 F HN -0.040 nan 8.300 nan 0.000 0.550 216 L N -0.448 120.874 121.223 0.164 0.000 2.592 216 L HA 0.403 4.742 4.340 -0.001 0.000 0.227 216 L C 0.983 177.908 176.870 0.092 0.000 1.127 216 L CA 0.190 54.987 54.840 -0.072 0.000 0.884 216 L CB -0.580 41.042 42.059 -0.729 0.000 1.065 216 L HN 0.231 nan 8.230 nan 0.000 0.457 217 G N -0.117 108.788 108.800 0.175 0.000 2.570 217 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 217 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 217 G C 0.510 175.194 174.900 -0.359 0.000 1.257 217 G CA -0.172 44.941 45.100 0.023 0.000 0.846 217 G HN 0.116 nan 8.290 nan 0.000 0.627 218 S N -0.786 114.485 115.700 -0.715 0.000 2.469 218 S HA -0.070 4.399 4.470 -0.001 0.000 0.238 218 S C 1.445 175.642 174.600 -0.671 0.000 0.998 218 S CA 1.932 59.391 58.200 -1.235 0.000 0.957 218 S CB -0.006 62.794 63.200 -0.668 0.000 0.764 218 S HN 0.586 nan 8.310 nan 0.000 0.514 219 D N 0.769 120.943 120.400 -0.377 0.000 2.263 219 D HA 0.003 4.642 4.640 -0.001 0.000 0.208 219 D C 0.824 176.809 176.300 -0.524 0.000 0.971 219 D CA 0.866 54.616 54.000 -0.417 0.000 0.867 219 D CB -0.240 40.349 40.800 -0.350 0.000 0.929 219 D HN 0.579 nan 8.370 nan 0.000 0.492 220 F N -0.789 119.060 119.950 -0.169 0.000 2.749 220 F HA 0.017 4.543 4.527 -0.001 0.000 0.300 220 F C 1.628 177.622 175.800 0.324 0.000 1.103 220 F CA -0.188 57.918 58.000 0.177 0.000 1.342 220 F CB 0.093 39.255 39.000 0.269 0.000 1.098 220 F HN -0.080 nan 8.300 nan 0.000 0.586 221 Y N -0.525 119.829 120.300 0.091 0.000 2.220 221 Y HA -0.041 4.509 4.550 -0.001 0.000 0.291 221 Y C 1.406 177.449 175.900 0.237 0.000 1.129 221 Y CA -0.280 57.899 58.100 0.131 0.000 1.161 221 Y CB -1.242 37.245 38.460 0.045 0.000 0.997 221 Y HN -0.052 nan 8.280 nan 0.000 0.522 222 F N -0.171 119.950 119.950 0.285 0.000 3.078 222 F HA -0.439 4.088 4.527 -0.001 0.000 0.250 222 F C 1.555 177.476 175.800 0.202 0.000 1.463 222 F CA 1.541 59.658 58.000 0.194 0.000 1.788 222 F CB -1.140 37.973 39.000 0.189 0.000 0.886 222 F HN 0.011 nan 8.300 nan 0.000 0.305 223 D N 0.147 120.825 120.400 0.462 0.000 2.360 223 D HA 0.332 4.971 4.640 -0.001 0.000 0.210 223 D C -0.182 176.310 176.300 0.321 0.000 1.047 223 D CA 0.745 54.959 54.000 0.356 0.000 0.854 223 D CB 0.957 41.998 40.800 0.403 0.000 0.936 223 D HN 0.201 nan 8.370 nan 0.000 0.514 224 L N 0.804 122.194 121.223 0.278 0.000 2.847 224 L HA 0.158 4.498 4.340 -0.001 0.000 0.261 224 L C -1.275 175.666 176.870 0.118 0.000 0.926 224 L CA -0.743 54.187 54.840 0.150 0.000 1.010 224 L CB 1.658 43.728 42.059 0.018 0.000 1.538 224 L HN -0.186 nan 8.230 nan 0.000 0.465 225 V N 2.146 122.086 119.914 0.043 0.000 2.850 225 V HA 0.756 4.875 4.120 -0.001 0.000 0.315 225 V C -0.271 175.810 176.094 -0.022 0.000 1.064 225 V CA -0.597 61.701 62.300 -0.003 0.000 0.979 225 V CB 1.981 33.731 31.823 -0.121 0.000 1.039 225 V HN 0.823 nan 8.190 nan 0.000 0.452 226 R N 2.653 123.119 120.500 -0.056 0.000 2.585 226 R HA 0.413 4.752 4.340 -0.001 0.000 0.278 226 R C -2.882 173.382 176.300 -0.060 0.000 1.663 226 R CA -1.373 54.683 56.100 -0.072 0.000 1.592 226 R CB 1.467 31.615 30.300 -0.254 0.000 1.200 226 R HN 0.635 nan 8.270 nan 0.000 0.611 227 P HA 0.196 nan 4.420 nan 0.000 0.290 227 P C -0.204 177.033 177.300 -0.105 0.000 1.276 227 P CA -0.076 62.973 63.100 -0.085 0.000 0.808 227 P CB 2.192 33.817 31.700 -0.125 0.000 0.966 228 G N 2.091 110.833 108.800 -0.097 0.000 2.531 228 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.210 228 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.210 228 G C 1.037 175.688 174.900 -0.414 0.000 1.547 228 G CA 0.043 44.996 45.100 -0.245 0.000 0.740 228 G HN 0.407 nan 8.290 nan 0.000 0.611 229 I N 2.238 122.767 120.570 -0.069 0.000 2.335 229 I HA -0.032 4.137 4.170 -0.001 0.000 0.251 229 I C 2.899 178.924 176.117 -0.154 0.000 1.129 229 I CA 1.469 62.733 61.300 -0.059 0.000 1.402 229 I CB -0.173 37.740 38.000 -0.144 0.000 1.069 229 I HN 0.209 nan 8.210 nan 0.000 0.424 230 A N -0.039 122.682 122.820 -0.166 0.000 1.972 230 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 230 A C 2.258 179.708 177.584 -0.224 0.000 1.169 230 A CA 1.495 53.446 52.037 -0.142 0.000 0.635 230 A CB -0.906 18.058 19.000 -0.059 0.000 0.810 230 A HN 0.497 nan 8.150 nan 0.000 0.446 231 L N -1.979 118.985 121.223 -0.431 0.000 2.131 231 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 231 L C 1.265 177.825 176.870 -0.517 0.000 1.092 231 L CA 1.001 55.506 54.840 -0.558 0.000 0.759 231 L CB -0.542 40.951 42.059 -0.944 0.000 0.903 231 L HN 0.529 nan 8.230 nan 0.000 0.435 232 Y N -0.302 119.942 120.300 -0.095 0.000 2.683 232 Y HA 0.413 4.962 4.550 -0.001 0.000 0.297 232 Y C 1.494 177.367 175.900 -0.046 0.000 1.147 232 Y CA -0.277 57.783 58.100 -0.066 0.000 1.274 232 Y CB -0.215 38.199 38.460 -0.077 0.000 1.143 232 Y HN 0.183 nan 8.280 nan 0.000 0.527 233 G N -0.364 108.439 108.800 0.006 0.000 2.141 233 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 233 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 233 G C -0.461 174.433 174.900 -0.010 0.000 0.984 233 G CA 0.036 45.137 45.100 0.002 0.000 0.660 233 G HN 0.161 nan 8.290 nan 0.000 0.525 234 V N 1.681 121.581 119.914 -0.024 0.000 2.357 234 V HA 0.394 4.514 4.120 -0.001 0.000 0.284 234 V C 0.101 176.154 176.094 -0.068 0.000 1.018 234 V CA -1.042 61.240 62.300 -0.030 0.000 0.841 234 V CB 1.766 33.577 31.823 -0.021 0.000 0.991 234 V HN 0.381 nan 8.190 nan 0.000 0.437 235 D N 8.035 128.383 120.400 -0.086 0.000 2.371 235 D HA 0.119 4.759 4.640 -0.001 0.000 0.256 235 D C -1.335 174.860 176.300 -0.174 0.000 1.193 235 D CA -1.276 52.624 54.000 -0.166 0.000 0.881 235 D CB 2.213 42.909 40.800 -0.174 0.000 1.143 235 D HN 0.275 nan 8.370 nan 0.000 0.473 236 P HA -0.107 nan 4.420 nan 0.000 0.223 236 P C 0.591 177.698 177.300 -0.321 0.000 1.151 236 P CA 0.931 63.877 63.100 -0.257 0.000 0.787 236 P CB 0.284 31.805 31.700 -0.299 0.000 0.788 237 H N -1.133 117.846 119.070 -0.152 0.000 2.549 237 H HA 0.308 4.863 4.556 -0.001 0.000 0.279 237 H C 1.372 176.645 175.328 -0.091 0.000 1.018 237 H CA 0.536 56.515 56.048 -0.115 0.000 1.175 237 H CB -0.170 29.507 29.762 -0.143 0.000 1.485 237 H HN 0.155 nan 8.280 nan 0.000 0.543 238 G N 1.803 110.596 108.800 -0.012 0.000 2.198 238 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 238 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 238 G C 0.158 175.058 174.900 0.000 0.000 1.025 238 G CA -0.086 45.013 45.100 -0.003 0.000 0.769 238 G HN 0.118 nan 8.290 nan 0.000 0.507 239 K N 0.364 120.738 120.400 -0.043 0.000 2.379 239 K HA 0.307 4.627 4.320 -0.001 0.000 0.284 239 K C -0.055 176.546 176.600 0.001 0.000 1.044 239 K CA -0.153 56.106 56.287 -0.047 0.000 0.974 239 K CB 0.913 33.336 32.500 -0.127 0.000 0.962 239 K HN 0.622 nan 8.250 nan 0.000 0.474 240 H N 3.231 122.267 119.070 -0.057 0.000 2.609 240 H HA 0.372 4.928 4.556 -0.001 0.000 0.344 240 H C -2.046 173.259 175.328 -0.038 0.000 1.040 240 H CA -1.520 54.500 56.048 -0.048 0.000 1.216 240 H CB 0.951 30.690 29.762 -0.037 0.000 1.529 240 H HN 0.461 nan 8.280 nan 0.000 0.519 241 P HA 0.257 nan 4.420 nan 0.000 0.274 241 P C -0.681 176.449 177.300 -0.284 0.000 1.256 241 P CA -0.587 62.059 63.100 -0.756 0.000 0.795 241 P CB 1.406 32.792 31.700 -0.523 0.000 1.038 242 T N -0.588 113.860 114.554 -0.177 0.000 2.903 242 T HA 0.456 4.805 4.350 -0.001 0.000 0.299 242 T C -1.985 172.669 174.700 -0.077 0.000 1.093 242 T CA -1.328 60.702 62.100 -0.117 0.000 1.002 242 T CB 1.035 69.842 68.868 -0.101 0.000 1.127 242 T HN 0.237 nan 8.240 nan 0.000 0.488 243 P HA 0.245 nan 4.420 nan 0.000 0.236 243 P C 0.150 177.436 177.300 -0.023 0.000 1.177 243 P CA 0.212 63.298 63.100 -0.024 0.000 0.773 243 P CB -0.013 31.693 31.700 0.010 0.000 0.878 244 L N 0.331 121.532 121.223 -0.036 0.000 2.367 244 L HA 0.167 4.506 4.340 -0.001 0.000 0.275 244 L C 0.666 177.520 176.870 -0.026 0.000 1.129 244 L CA -0.148 54.672 54.840 -0.034 0.000 0.839 244 L CB 0.233 42.261 42.059 -0.051 0.000 1.133 244 L HN -0.183 nan 8.230 nan 0.000 0.453 245 K N 2.322 122.711 120.400 -0.019 0.000 2.138 245 K HA 0.572 4.891 4.320 -0.001 0.000 0.263 245 K C -0.146 176.451 176.600 -0.006 0.000 0.965 245 K CA -0.608 55.671 56.287 -0.013 0.000 0.868 245 K CB 1.770 34.264 32.500 -0.010 0.000 1.083 245 K HN 0.672 nan 8.250 nan 0.000 0.443 246 A N 1.560 124.375 122.820 -0.008 0.000 2.561 246 A HA 0.065 4.385 4.320 -0.001 0.000 0.234 246 A C 0.903 178.491 177.584 0.007 0.000 1.055 246 A CA 0.049 52.085 52.037 -0.003 0.000 0.756 246 A CB -0.035 18.953 19.000 -0.020 0.000 0.986 246 A HN 0.730 nan 8.150 nan 0.000 0.505 247 V N 0.678 120.608 119.914 0.026 0.000 3.556 247 V HA 0.477 4.596 4.120 -0.001 0.000 0.287 247 V C 0.288 176.393 176.094 0.018 0.000 1.422 247 V CA 0.506 62.829 62.300 0.039 0.000 1.038 247 V CB -0.270 31.609 31.823 0.092 0.000 0.850 247 V HN 0.919 nan 8.190 nan 0.000 0.437 248 V N 1.212 121.127 119.914 0.001 0.000 2.760 248 V HA 0.652 4.772 4.120 -0.001 0.000 0.309 248 V C -1.072 174.995 176.094 -0.045 0.000 1.077 248 V CA -0.577 61.704 62.300 -0.032 0.000 0.910 248 V CB 2.079 33.884 31.823 -0.031 0.000 1.008 248 V HN 0.558 nan 8.190 nan 0.000 0.424 249 K N 4.705 125.059 120.400 -0.078 0.000 2.345 249 K HA 0.826 5.145 4.320 -0.001 0.000 0.255 249 K C -1.956 174.573 176.600 -0.118 0.000 0.934 249 K CA -0.559 55.684 56.287 -0.074 0.000 0.801 249 K CB 2.187 34.643 32.500 -0.073 0.000 1.137 249 K HN 0.530 nan 8.250 nan 0.000 0.424 250 V N 3.716 123.569 119.914 -0.102 0.000 2.531 250 V HA 0.421 4.540 4.120 -0.001 0.000 0.301 250 V C -0.894 175.167 176.094 -0.055 0.000 1.034 250 V CA -0.703 61.502 62.300 -0.158 0.000 0.865 250 V CB 1.673 33.353 31.823 -0.237 0.000 0.995 250 V HN 0.880 nan 8.190 nan 0.000 0.424 251 E N 2.359 122.577 120.200 0.030 0.000 2.393 251 E HA 0.881 5.231 4.350 -0.001 0.000 0.273 251 E C -0.859 175.952 176.600 0.352 0.000 0.918 251 E CA -0.855 55.653 56.400 0.181 0.000 0.773 251 E CB 2.746 32.568 29.700 0.203 0.000 1.275 251 E HN 0.832 nan 8.360 nan 0.000 0.451 252 A N 1.558 124.581 122.820 0.339 0.000 2.515 252 A HA 0.410 4.730 4.320 -0.001 0.000 0.298 252 A C -1.230 176.239 177.584 -0.192 0.000 1.059 252 A CA -0.635 51.487 52.037 0.142 0.000 0.698 252 A CB 1.829 20.816 19.000 -0.021 0.000 1.289 252 A HN 0.541 nan 8.150 nan 0.000 0.404 253 Q N 0.818 120.167 119.800 -0.752 0.000 2.293 253 Q HA 0.502 4.841 4.340 -0.001 0.000 0.251 253 Q C -0.743 174.936 176.000 -0.535 0.000 0.930 253 Q CA -0.456 54.682 55.803 -1.108 0.000 0.893 253 Q CB 1.113 28.996 28.738 -1.425 0.000 1.215 253 Q HN 0.587 nan 8.270 nan 0.000 0.425 254 V N 5.982 125.624 119.914 -0.453 0.000 2.521 254 V HA -0.042 4.077 4.120 -0.001 0.000 0.286 254 V C 1.100 177.039 176.094 -0.259 0.000 1.034 254 V CA 0.452 62.573 62.300 -0.298 0.000 1.045 254 V CB 0.656 32.313 31.823 -0.277 0.000 0.974 254 V HN 0.853 nan 8.190 nan 0.000 0.480 255 L N 2.953 124.058 121.223 -0.197 0.000 2.253 255 L HA 0.206 4.546 4.340 -0.001 0.000 0.205 255 L C 0.558 177.357 176.870 -0.120 0.000 1.078 255 L CA 0.702 55.451 54.840 -0.152 0.000 0.805 255 L CB 0.103 42.086 42.059 -0.128 0.000 0.963 255 L HN 0.601 nan 8.230 nan 0.000 0.459 256 Q N -0.652 119.078 119.800 -0.115 0.000 2.340 256 Q HA 0.423 4.762 4.340 -0.001 0.000 0.276 256 Q C -1.326 174.615 176.000 -0.098 0.000 1.048 256 Q CA -0.098 55.650 55.803 -0.093 0.000 0.832 256 Q CB 2.647 31.341 28.738 -0.073 0.000 1.373 256 Q HN -0.091 nan 8.270 nan 0.000 0.409 257 S N 1.337 116.984 115.700 -0.088 0.000 2.538 257 S HA 0.810 5.279 4.470 -0.001 0.000 0.288 257 S C -1.359 173.203 174.600 -0.062 0.000 1.108 257 S CA -0.560 57.589 58.200 -0.085 0.000 0.971 257 S CB 1.394 64.532 63.200 -0.105 0.000 1.041 257 S HN 0.577 nan 8.310 nan 0.000 0.483 258 R N 2.257 122.725 120.500 -0.054 0.000 2.535 258 R HA 0.560 4.899 4.340 -0.001 0.000 0.274 258 R C -1.049 175.230 176.300 -0.035 0.000 1.090 258 R CA -0.569 55.507 56.100 -0.040 0.000 0.930 258 R CB 0.515 30.793 30.300 -0.037 0.000 1.223 258 R HN 0.576 nan 8.270 nan 0.000 0.441 259 F N 3.541 123.474 119.950 -0.029 0.000 2.495 259 F HA 0.651 5.177 4.527 -0.001 0.000 0.365 259 F C 0.854 176.642 175.800 -0.020 0.000 1.090 259 F CA -0.005 57.981 58.000 -0.023 0.000 1.235 259 F CB -0.152 38.836 39.000 -0.020 0.000 1.119 259 F HN 0.618 nan 8.300 nan 0.000 0.562 278 S N -0.111 115.581 115.700 -0.013 0.000 2.608 278 S HA 0.597 5.066 4.470 -0.001 0.000 0.261 278 S C 0.197 174.785 174.600 -0.021 0.000 1.314 278 S CA 0.101 58.291 58.200 -0.016 0.000 0.992 278 S CB 1.151 64.342 63.200 -0.015 0.000 0.935 278 S HN 0.169 nan 8.310 nan 0.000 0.564 279 T N 1.929 116.468 114.554 -0.025 0.000 2.809 279 T HA 0.531 4.881 4.350 -0.001 0.000 0.284 279 T C -0.608 174.069 174.700 -0.039 0.000 0.992 279 T CA -0.526 61.555 62.100 -0.033 0.000 0.957 279 T CB 0.412 69.258 68.868 -0.037 0.000 0.942 279 T HN 0.536 nan 8.240 nan 0.000 0.439 280 L N 2.571 123.770 121.223 -0.041 0.000 2.322 280 L HA 0.838 5.177 4.340 -0.001 0.000 0.281 280 L C 0.067 176.900 176.870 -0.061 0.000 1.014 280 L CA -1.084 53.730 54.840 -0.044 0.000 0.815 280 L CB 1.601 43.642 42.059 -0.032 0.000 1.247 280 L HN 0.676 nan 8.230 nan 0.000 0.421 281 A N 1.702 124.478 122.820 -0.073 0.000 2.342 281 A HA 0.778 5.097 4.320 -0.001 0.000 0.323 281 A C -0.363 177.170 177.584 -0.086 0.000 1.125 281 A CA -0.451 51.527 52.037 -0.098 0.000 0.785 281 A CB 1.262 20.177 19.000 -0.140 0.000 1.221 281 A HN 0.607 nan 8.150 nan 0.000 0.463 282 T N 3.769 118.268 114.554 -0.092 0.000 2.749 282 T HA 0.495 4.844 4.350 -0.001 0.000 0.287 282 T C -0.077 174.557 174.700 -0.110 0.000 0.970 282 T CA -0.112 61.939 62.100 -0.082 0.000 0.980 282 T CB 0.219 69.043 68.868 -0.072 0.000 0.924 282 T HN 0.409 nan 8.240 nan 0.000 0.456 283 I N 2.245 122.755 120.570 -0.101 0.000 2.525 283 I HA 0.327 4.496 4.170 -0.001 0.000 0.301 283 I C 0.886 176.927 176.117 -0.127 0.000 0.992 283 I CA -0.855 60.366 61.300 -0.131 0.000 1.162 283 I CB 1.737 39.666 38.000 -0.119 0.000 1.332 283 I HN 0.521 nan 8.210 nan 0.000 0.458 284 S N 5.831 121.436 115.700 -0.160 0.000 4.120 284 S HA 0.472 4.941 4.470 -0.001 0.000 0.196 284 S C -0.502 174.023 174.600 -0.126 0.000 1.447 284 S CA -0.207 57.906 58.200 -0.144 0.000 0.939 284 S CB -1.024 62.073 63.200 -0.172 0.000 1.496 284 S HN 0.429 nan 8.310 nan 0.000 0.460 285 I N 1.570 122.074 120.570 -0.110 0.000 2.842 285 I HA 0.741 4.910 4.170 -0.001 0.000 0.297 285 I C -0.225 175.865 176.117 -0.044 0.000 1.380 285 I CA 0.056 61.297 61.300 -0.098 0.000 1.018 285 I CB 1.763 39.676 38.000 -0.146 0.000 1.311 285 I HN 0.454 nan 8.210 nan 0.000 0.439 286 G N 3.783 112.573 108.800 -0.017 0.000 2.682 286 G HA2 0.302 4.261 3.960 -0.001 0.000 0.303 286 G HA3 0.302 4.261 3.960 -0.001 0.000 0.303 286 G C -0.581 174.361 174.900 0.070 0.000 1.341 286 G CA 0.070 45.164 45.100 -0.009 0.000 0.784 286 G HN 0.731 nan 8.290 nan 0.000 0.497 287 Y N -1.310 119.066 120.300 0.126 0.000 2.497 287 Y HA 0.334 4.883 4.550 -0.001 0.000 0.292 287 Y C 2.387 178.335 175.900 0.080 0.000 1.137 287 Y CA 1.145 59.313 58.100 0.114 0.000 1.285 287 Y CB -0.695 37.811 38.460 0.077 0.000 0.991 287 Y HN 0.398 nan 8.280 nan 0.000 0.556 288 A N 0.566 123.374 122.820 -0.020 0.000 2.119 288 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 288 A C 1.531 179.127 177.584 0.019 0.000 1.153 288 A CA 1.292 53.347 52.037 0.030 0.000 0.692 288 A CB -0.524 18.430 19.000 -0.076 0.000 0.799 288 A HN 0.528 nan 8.150 nan 0.000 0.458 289 D N -1.145 119.259 120.400 0.007 0.000 2.339 289 D HA 0.217 4.856 4.640 -0.001 0.000 0.217 289 D C 1.282 177.678 176.300 0.161 0.000 1.050 289 D CA 1.013 54.984 54.000 -0.049 0.000 0.856 289 D CB 0.329 41.007 40.800 -0.203 0.000 0.922 289 D HN 0.572 nan 8.370 nan 0.000 0.518 290 G N 0.906 109.843 108.800 0.230 0.000 2.159 290 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.227 290 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.227 290 G C -0.133 174.970 174.900 0.339 0.000 0.986 290 G CA -0.381 44.878 45.100 0.265 0.000 0.651 290 G HN 0.351 nan 8.290 nan 0.000 0.523 291 W N 2.421 123.809 121.300 0.147 0.000 2.433 291 W HA 0.462 5.122 4.660 -0.001 0.000 0.331 291 W C -2.172 174.437 176.519 0.150 0.000 1.110 291 W CA -1.978 55.453 57.345 0.144 0.000 1.450 291 W CB 0.823 30.362 29.460 0.132 0.000 1.348 291 W HN 0.071 nan 8.180 nan 0.000 0.415 292 P HA -0.045 nan 4.420 nan 0.000 0.265 292 P C 0.757 178.033 177.300 -0.041 0.000 1.193 292 P CA 0.507 63.552 63.100 -0.091 0.000 0.765 292 P CB 0.487 32.075 31.700 -0.186 0.000 0.823 293 R N 3.128 123.644 120.500 0.026 0.000 2.200 293 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 293 R C 1.811 178.103 176.300 -0.013 0.000 1.127 293 R CA 0.901 57.020 56.100 0.032 0.000 0.989 293 R CB -0.591 29.642 30.300 -0.111 0.000 0.869 293 R HN 0.458 nan 8.270 nan 0.000 0.459 294 I N 0.454 120.990 120.570 -0.057 0.000 2.756 294 I HA -0.187 3.982 4.170 -0.001 0.000 0.262 294 I C 1.186 177.265 176.117 -0.063 0.000 1.225 294 I CA 0.892 62.155 61.300 -0.061 0.000 1.472 294 I CB 0.219 38.177 38.000 -0.070 0.000 1.094 294 I HN 0.224 nan 8.210 nan 0.000 0.454 295 L N 0.041 121.218 121.223 -0.078 0.000 2.552 295 L HA 0.034 4.373 4.340 -0.001 0.000 0.227 295 L C 1.091 177.962 176.870 0.001 0.000 1.146 295 L CA -0.184 54.618 54.840 -0.063 0.000 0.858 295 L CB -0.634 41.340 42.059 -0.142 0.000 0.969 295 L HN 0.063 nan 8.230 nan 0.000 0.451 296 S N 1.266 116.969 115.700 0.005 0.000 2.593 296 S HA -0.121 4.348 4.470 -0.001 0.000 0.300 296 S C 1.085 175.664 174.600 -0.035 0.000 1.267 296 S CA 0.282 58.480 58.200 -0.004 0.000 1.065 296 S CB 0.029 63.194 63.200 -0.058 0.000 0.807 296 S HN 0.522 nan 8.310 nan 0.000 0.499 297 N N 0.865 119.551 118.700 -0.023 0.000 2.713 297 N HA -0.214 4.525 4.740 -0.001 0.000 0.251 297 N C 0.520 176.021 175.510 -0.016 0.000 1.117 297 N CA 1.914 54.946 53.050 -0.031 0.000 0.770 297 N CB -0.512 37.931 38.487 -0.073 0.000 1.137 297 N HN 0.787 nan 8.380 nan 0.000 0.566 298 K N -2.153 118.248 120.400 0.001 0.000 2.770 298 K HA 0.203 4.522 4.320 -0.001 0.000 0.195 298 K C 1.083 177.699 176.600 0.027 0.000 1.515 298 K CA 0.443 56.733 56.287 0.004 0.000 1.199 298 K CB -0.203 32.290 32.500 -0.011 0.000 1.681 298 K HN 0.103 nan 8.250 nan 0.000 0.586 299 G N 0.672 109.501 108.800 0.048 0.000 2.683 299 G HA2 0.313 4.273 3.960 -0.001 0.000 0.260 299 G HA3 0.313 4.273 3.960 -0.001 0.000 0.260 299 G C -0.638 174.332 174.900 0.117 0.000 1.238 299 G CA 0.041 45.200 45.100 0.098 0.000 0.934 299 G HN 0.224 nan 8.290 nan 0.000 0.534 300 T N -1.220 113.432 114.554 0.164 0.000 2.903 300 T HA 0.580 4.929 4.350 -0.001 0.000 0.299 300 T C -0.241 174.529 174.700 0.117 0.000 1.093 300 T CA -0.276 61.862 62.100 0.063 0.000 1.002 300 T CB 1.719 70.580 68.868 -0.011 0.000 1.127 300 T HN 1.071 nan 8.240 nan 0.000 0.488 301 V N -0.521 119.369 119.914 -0.040 0.000 3.126 301 V HA 0.835 4.955 4.120 -0.001 0.000 0.314 301 V C -1.942 174.027 176.094 -0.207 0.000 1.138 301 V CA -1.121 61.194 62.300 0.024 0.000 1.034 301 V CB 1.569 33.414 31.823 0.037 0.000 1.075 301 V HN 0.822 nan 8.190 nan 0.000 0.442 302 Y N 1.445 121.808 120.300 0.106 0.000 2.429 302 Y HA 0.762 5.311 4.550 -0.001 0.000 0.342 302 Y C -0.732 175.274 175.900 0.177 0.000 1.004 302 Y CA -0.874 57.280 58.100 0.090 0.000 1.075 302 Y CB 2.136 40.602 38.460 0.010 0.000 1.214 302 Y HN 0.748 nan 8.280 nan 0.000 0.455 303 F N 4.591 124.597 119.950 0.094 0.000 2.496 303 F HA 0.402 4.929 4.527 -0.001 0.000 0.341 303 F C -0.123 175.719 175.800 0.070 0.000 1.134 303 F CA -1.400 56.652 58.000 0.087 0.000 0.968 303 F CB 0.702 39.746 39.000 0.075 0.000 1.205 303 F HN 0.649 nan 8.300 nan 0.000 0.436 304 N N 4.115 122.562 118.700 -0.421 0.000 2.710 304 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 304 N C 1.110 176.318 175.510 -0.505 0.000 1.059 304 N CA 1.447 54.241 53.050 -0.427 0.000 0.720 304 N CB -1.262 36.925 38.487 -0.500 0.000 0.983 304 N HN 1.358 nan 8.380 nan 0.000 0.544 305 G N -1.597 106.834 108.800 -0.615 0.000 2.162 305 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 305 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 305 G C -0.139 174.502 174.900 -0.432 0.000 0.976 305 G CA 0.783 45.260 45.100 -1.040 0.000 0.655 305 G HN 0.780 nan 8.290 nan 0.000 0.533 306 H N 0.626 119.693 119.070 -0.004 0.000 2.467 306 H HA 0.657 5.213 4.556 -0.001 0.000 0.331 306 H C 0.664 175.965 175.328 -0.045 0.000 1.120 306 H CA 0.187 56.261 56.048 0.043 0.000 1.270 306 H CB 1.050 30.827 29.762 0.025 0.000 1.466 306 H HN 0.532 nan 8.280 nan 0.000 0.504 307 K N 2.666 123.038 120.400 -0.046 0.000 2.298 307 K HA 0.410 4.729 4.320 -0.001 0.000 0.280 307 K C -0.872 175.603 176.600 -0.209 0.000 1.032 307 K CA -0.434 55.598 56.287 -0.426 0.000 0.958 307 K CB 0.019 32.338 32.500 -0.303 0.000 0.978 307 K HN 0.476 nan 8.250 nan 0.000 0.472 308 L N 4.267 125.336 121.223 -0.257 0.000 2.406 308 L HA 0.373 4.712 4.340 -0.001 0.000 0.270 308 L C -2.505 174.305 176.870 -0.099 0.000 0.982 308 L CA -1.630 53.139 54.840 -0.118 0.000 0.843 308 L CB 2.344 44.360 42.059 -0.070 0.000 1.225 308 L HN 0.485 nan 8.230 nan 0.000 0.412 309 P HA 0.225 nan 4.420 nan 0.000 0.276 309 P C -0.221 177.079 177.300 -0.000 0.000 1.230 309 P CA -0.183 62.902 63.100 -0.025 0.000 0.776 309 P CB 0.571 32.260 31.700 -0.019 0.000 0.888 310 I N 2.573 123.161 120.570 0.031 0.000 2.648 310 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 310 I C 0.196 176.329 176.117 0.026 0.000 1.153 310 I CA -0.101 61.229 61.300 0.049 0.000 1.426 310 I CB 0.462 38.523 38.000 0.100 0.000 1.381 310 I HN 0.018 nan 8.210 nan 0.000 0.571 311 V N 5.801 125.728 119.914 0.022 0.000 2.384 311 V HA 0.667 4.787 4.120 -0.001 0.000 0.287 311 V C 0.708 176.812 176.094 0.015 0.000 1.020 311 V CA -0.121 62.184 62.300 0.009 0.000 0.850 311 V CB 0.579 32.406 31.823 0.005 0.000 0.987 311 V HN 1.162 nan 8.190 nan 0.000 0.436 312 G N 4.034 112.827 108.800 -0.012 0.000 2.569 312 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.259 312 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.259 312 G C -0.158 174.725 174.900 -0.029 0.000 1.263 312 G CA -0.228 44.850 45.100 -0.036 0.000 0.928 312 G HN 0.838 nan 8.290 nan 0.000 0.572 313 H N -0.131 118.966 119.070 0.046 0.000 2.764 313 H HA 0.302 4.858 4.556 -0.001 0.000 0.341 313 H C 0.866 176.251 175.328 0.095 0.000 1.072 313 H CA 0.361 56.449 56.048 0.067 0.000 1.444 313 H CB 0.550 30.353 29.762 0.068 0.000 1.458 313 H HN 0.375 nan 8.280 nan 0.000 0.572 314 I N 2.828 123.553 120.570 0.258 0.000 2.396 314 I HA -0.038 4.131 4.170 -0.001 0.000 0.289 314 I C 0.782 177.090 176.117 0.318 0.000 1.056 314 I CA 0.159 61.617 61.300 0.263 0.000 1.365 314 I CB 0.546 38.717 38.000 0.284 0.000 1.407 314 I HN 0.424 nan 8.210 nan 0.000 0.509 315 S N 5.753 121.544 115.700 0.152 0.000 2.686 315 S HA 0.233 4.703 4.470 -0.001 0.000 0.270 315 S C 1.045 175.396 174.600 -0.415 0.000 1.194 315 S CA -0.680 57.531 58.200 0.017 0.000 0.990 315 S CB 1.327 64.510 63.200 -0.030 0.000 1.029 315 S HN 0.715 nan 8.310 nan 0.000 0.560 316 M N 0.983 120.155 119.600 -0.712 0.000 2.159 316 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 316 M C -0.035 175.936 176.300 -0.549 0.000 1.063 316 M CA 1.741 56.343 55.300 -1.164 0.000 1.110 316 M CB -0.019 32.217 32.600 -0.607 0.000 1.374 316 M HN 0.531 nan 8.290 nan 0.000 0.411 317 D N -0.168 120.051 120.400 -0.302 0.000 2.500 317 D HA 0.171 4.811 4.640 -0.001 0.000 0.217 317 D C -0.145 176.078 176.300 -0.128 0.000 1.159 317 D CA 0.311 54.200 54.000 -0.184 0.000 0.828 317 D CB 0.732 41.446 40.800 -0.145 0.000 1.039 317 D HN 0.358 nan 8.370 nan 0.000 0.512 318 S N 0.364 116.000 115.700 -0.106 0.000 2.565 318 S HA 0.710 5.180 4.470 -0.001 0.000 0.269 318 S C -0.771 173.821 174.600 -0.014 0.000 1.153 318 S CA -0.997 57.164 58.200 -0.064 0.000 0.835 318 S CB 2.055 65.217 63.200 -0.064 0.000 1.122 318 S HN 0.173 nan 8.310 nan 0.000 0.462 319 I N -1.662 118.906 120.570 -0.004 0.000 3.074 319 I HA 0.765 4.935 4.170 -0.001 0.000 0.310 319 I C -1.667 174.455 176.117 0.009 0.000 1.153 319 I CA -1.692 59.631 61.300 0.039 0.000 0.993 319 I CB 1.919 39.973 38.000 0.089 0.000 1.237 319 I HN 0.691 nan 8.210 nan 0.000 0.443 320 I N 3.895 124.479 120.570 0.023 0.000 2.436 320 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 320 I C -0.465 175.653 176.117 0.003 0.000 1.010 320 I CA -0.975 60.325 61.300 0.001 0.000 1.098 320 I CB 2.036 40.040 38.000 0.006 0.000 1.266 320 I HN 0.542 nan 8.210 nan 0.000 0.434 321 V N 1.417 121.319 119.914 -0.020 0.000 2.864 321 V HA 0.612 4.732 4.120 -0.001 0.000 0.314 321 V C -0.832 175.242 176.094 -0.034 0.000 1.073 321 V CA -0.629 61.658 62.300 -0.021 0.000 0.956 321 V CB 2.079 33.883 31.823 -0.031 0.000 1.023 321 V HN 0.642 nan 8.190 nan 0.000 0.435 322 D N 2.841 123.223 120.400 -0.030 0.000 2.317 322 D HA 0.634 5.274 4.640 -0.001 0.000 0.234 322 D C 0.535 176.813 176.300 -0.036 0.000 1.112 322 D CA 0.116 54.098 54.000 -0.031 0.000 0.840 322 D CB 1.769 42.556 40.800 -0.022 0.000 1.078 322 D HN 0.926 nan 8.370 nan 0.000 0.486 323 A N 3.114 125.909 122.820 -0.041 0.000 2.423 323 A HA 0.101 4.421 4.320 -0.001 0.000 0.246 323 A C 1.800 179.367 177.584 -0.029 0.000 1.278 323 A CA -0.050 51.964 52.037 -0.038 0.000 0.903 323 A CB -0.081 18.881 19.000 -0.064 0.000 0.997 323 A HN 0.583 nan 8.150 nan 0.000 0.510 324 T N 0.853 115.391 114.554 -0.027 0.000 2.665 324 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 324 T C 1.187 175.872 174.700 -0.024 0.000 1.035 324 T CA 1.989 64.075 62.100 -0.023 0.000 1.151 324 T CB -0.302 68.554 68.868 -0.019 0.000 0.862 324 T HN 0.468 nan 8.240 nan 0.000 0.438 325 D N 0.373 120.758 120.400 -0.025 0.000 2.348 325 D HA 0.099 4.738 4.640 -0.001 0.000 0.216 325 D C 0.160 176.430 176.300 -0.050 0.000 0.970 325 D CA 0.208 54.190 54.000 -0.030 0.000 0.889 325 D CB -0.270 40.516 40.800 -0.022 0.000 0.912 325 D HN 0.238 nan 8.370 nan 0.000 0.524 326 L N 1.091 122.284 121.223 -0.050 0.000 2.371 326 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 326 L C 1.420 178.250 176.870 -0.067 0.000 1.124 326 L CA 0.099 54.888 54.840 -0.085 0.000 0.816 326 L CB 1.016 43.064 42.059 -0.019 0.000 1.129 326 L HN -0.272 nan 8.230 nan 0.000 0.448 327 D N 1.520 121.858 120.400 -0.104 0.000 2.091 327 D HA -0.031 4.608 4.640 -0.001 0.000 0.199 327 D C 0.728 177.025 176.300 -0.005 0.000 0.980 327 D CA 1.316 55.284 54.000 -0.053 0.000 0.831 327 D CB 0.144 40.905 40.800 -0.064 0.000 0.987 327 D HN 0.452 nan 8.370 nan 0.000 0.460 328 K N 1.871 122.284 120.400 0.022 0.000 2.292 328 K HA 0.302 4.622 4.320 -0.001 0.000 0.270 328 K C -0.002 176.736 176.600 0.231 0.000 1.062 328 K CA -0.502 55.854 56.287 0.116 0.000 0.916 328 K CB 0.038 32.616 32.500 0.130 0.000 1.166 328 K HN -0.000 nan 8.250 nan 0.000 0.458 329 K N 3.489 123.970 120.400 0.134 0.000 2.218 329 K HA 0.322 4.642 4.320 -0.001 0.000 0.276 329 K C -2.296 174.246 176.600 -0.097 0.000 1.022 329 K CA -1.738 54.577 56.287 0.046 0.000 0.946 329 K CB 1.244 33.730 32.500 -0.023 0.000 1.000 329 K HN 0.471 nan 8.250 nan 0.000 0.468 330 P HA 0.022 nan 4.420 nan 0.000 0.275 330 P C -0.908 176.142 177.300 -0.416 0.000 1.227 330 P CA -0.127 62.372 63.100 -1.001 0.000 0.781 330 P CB 0.893 31.728 31.700 -1.441 0.000 0.906 331 Q N 1.276 120.910 119.800 -0.277 0.000 2.306 331 Q HA 0.342 4.681 4.340 -0.001 0.000 0.269 331 Q C 0.210 176.114 176.000 -0.160 0.000 1.053 331 Q CA -1.117 54.593 55.803 -0.155 0.000 0.879 331 Q CB 1.352 30.049 28.738 -0.069 0.000 1.344 331 Q HN 0.455 nan 8.270 nan 0.000 0.464 332 R N -0.304 120.123 120.500 -0.123 0.000 2.504 332 R HA 0.103 4.442 4.340 -0.001 0.000 0.291 332 R C 0.751 176.983 176.300 -0.112 0.000 0.974 332 R CA 1.655 57.681 56.100 -0.124 0.000 1.077 332 R CB -0.442 29.805 30.300 -0.090 0.000 0.926 332 R HN 0.891 nan 8.270 nan 0.000 0.407 333 G N 2.953 111.655 108.800 -0.163 0.000 2.258 333 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.233 333 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.233 333 G C -0.190 174.630 174.900 -0.132 0.000 1.006 333 G CA 0.196 45.214 45.100 -0.136 0.000 0.620 333 G HN 0.673 nan 8.290 nan 0.000 0.511 334 D N -0.203 120.128 120.400 -0.115 0.000 2.361 334 D HA 0.481 5.120 4.640 -0.001 0.000 0.239 334 D C 0.050 176.285 176.300 -0.109 0.000 1.200 334 D CA 0.289 54.295 54.000 0.011 0.000 0.915 334 D CB 0.366 41.114 40.800 -0.087 0.000 1.170 334 D HN 0.321 nan 8.370 nan 0.000 0.444 335 W N 0.049 121.411 121.300 0.103 0.000 2.632 335 W HA 0.451 5.110 4.660 -0.001 0.000 0.328 335 W C -0.410 176.210 176.519 0.168 0.000 1.044 335 W CA -0.854 56.546 57.345 0.091 0.000 1.225 335 W CB 1.186 30.698 29.460 0.086 0.000 1.396 335 W HN 0.074 nan 8.180 nan 0.000 0.499 336 V N -0.570 119.520 119.914 0.294 0.000 2.881 336 V HA 0.568 4.687 4.120 -0.001 0.000 0.316 336 V C -0.416 175.813 176.094 0.225 0.000 1.070 336 V CA -1.284 61.173 62.300 0.261 0.000 0.976 336 V CB 1.758 33.652 31.823 0.118 0.000 1.038 336 V HN 0.630 nan 8.190 nan 0.000 0.446 337 E N 1.954 122.294 120.200 0.233 0.000 2.200 337 E HA 0.453 4.803 4.350 -0.001 0.000 0.283 337 E C -0.245 176.449 176.600 0.156 0.000 1.015 337 E CA -0.557 55.958 56.400 0.192 0.000 0.819 337 E CB 1.583 31.426 29.700 0.239 0.000 1.081 337 E HN 0.810 nan 8.360 nan 0.000 0.397 338 L N 4.159 125.393 121.223 0.018 0.000 2.349 338 L HA 0.324 4.664 4.340 -0.001 0.000 0.200 338 L C 0.658 177.605 176.870 0.130 0.000 1.064 338 L CA 0.201 54.977 54.840 -0.106 0.000 0.821 338 L CB 0.218 41.856 42.059 -0.702 0.000 1.027 338 L HN 0.541 nan 8.230 nan 0.000 0.476 339 I N -0.231 120.388 120.570 0.082 0.000 2.498 339 I HA 0.670 4.839 4.170 -0.001 0.000 0.290 339 I C 0.028 176.174 176.117 0.049 0.000 1.032 339 I CA -0.458 60.917 61.300 0.125 0.000 1.073 339 I CB 1.941 40.019 38.000 0.130 0.000 1.251 339 I HN 0.116 nan 8.210 nan 0.000 0.426 340 G N 5.728 114.542 108.800 0.023 0.000 2.356 340 G HA2 0.215 4.174 3.960 -0.001 0.000 0.281 340 G HA3 0.215 4.174 3.960 -0.001 0.000 0.281 340 G C -2.770 172.066 174.900 -0.107 0.000 1.246 340 G CA -0.296 44.784 45.100 -0.033 0.000 0.889 340 G HN 0.277 nan 8.290 nan 0.000 0.486 341 P HA -0.028 nan 4.420 nan 0.000 0.221 341 P C 0.955 177.999 177.300 -0.427 0.000 1.150 341 P CA 1.468 64.376 63.100 -0.319 0.000 0.800 341 P CB -0.053 31.401 31.700 -0.409 0.000 0.787 342 H N -1.505 117.398 119.070 -0.279 0.000 2.512 342 H HA 0.164 4.719 4.556 -0.001 0.000 0.279 342 H C 1.132 176.101 175.328 -0.600 0.000 0.999 342 H CA 0.504 56.234 56.048 -0.530 0.000 1.283 342 H CB 0.199 29.451 29.762 -0.850 0.000 1.421 342 H HN 0.168 nan 8.280 nan 0.000 0.554 343 Q N 0.955 120.609 119.800 -0.243 0.000 2.695 343 Q HA 0.263 4.602 4.340 -0.001 0.000 0.246 343 Q C -2.920 173.092 176.000 0.021 0.000 0.961 343 Q CA -2.247 53.526 55.803 -0.050 0.000 0.708 343 Q CB 1.703 30.535 28.738 0.157 0.000 1.282 343 Q HN 0.059 nan 8.270 nan 0.000 0.482 344 P HA 0.083 nan 4.420 nan 0.000 0.276 344 P C 0.565 177.896 177.300 0.053 0.000 1.252 344 P CA -0.328 62.779 63.100 0.011 0.000 0.802 344 P CB 0.978 32.668 31.700 -0.017 0.000 1.035 345 L N 0.169 121.424 121.223 0.054 0.000 2.021 345 L HA -0.286 4.054 4.340 -0.001 0.000 0.215 345 L C 2.129 179.030 176.870 0.052 0.000 1.074 345 L CA 1.928 56.808 54.840 0.066 0.000 0.760 345 L CB -0.707 41.386 42.059 0.057 0.000 0.889 345 L HN 0.417 nan 8.230 nan 0.000 0.433 346 E N -0.217 120.004 120.200 0.035 0.000 2.085 346 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 346 E C 2.034 178.651 176.600 0.029 0.000 0.994 346 E CA 1.391 57.808 56.400 0.028 0.000 0.801 346 E CB -0.101 29.607 29.700 0.013 0.000 0.743 346 E HN 0.202 nan 8.360 nan 0.000 0.453 347 K N 0.324 120.745 120.400 0.035 0.000 2.025 347 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 347 K C 1.835 178.468 176.600 0.053 0.000 1.049 347 K CA 1.113 57.428 56.287 0.048 0.000 0.933 347 K CB -0.417 32.121 32.500 0.065 0.000 0.714 347 K HN 0.029 nan 8.250 nan 0.000 0.438 348 V N 0.800 120.753 119.914 0.066 0.000 2.407 348 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 348 V C 2.158 178.230 176.094 -0.037 0.000 1.055 348 V CA 2.103 64.415 62.300 0.020 0.000 1.049 348 V CB -0.661 31.190 31.823 0.047 0.000 0.662 348 V HN 0.326 nan 8.190 nan 0.000 0.455 349 S N -0.098 115.600 115.700 -0.005 0.000 2.348 349 S HA -0.220 4.249 4.470 -0.001 0.000 0.221 349 S C 2.107 176.699 174.600 -0.012 0.000 1.033 349 S CA 2.013 60.208 58.200 -0.008 0.000 1.010 349 S CB -0.585 62.630 63.200 0.024 0.000 0.891 349 S HN 0.669 nan 8.310 nan 0.000 0.442 350 T N 2.439 116.993 114.554 0.002 0.000 2.635 350 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 350 T C 1.453 176.147 174.700 -0.009 0.000 1.040 350 T CA 1.743 63.843 62.100 0.001 0.000 1.156 350 T CB -0.758 68.117 68.868 0.011 0.000 0.863 350 T HN 0.284 nan 8.240 nan 0.000 0.430 351 D N 0.654 121.049 120.400 -0.009 0.000 2.190 351 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 351 D C 2.014 178.283 176.300 -0.053 0.000 0.992 351 D CA 1.187 55.175 54.000 -0.020 0.000 0.854 351 D CB -0.412 40.382 40.800 -0.011 0.000 0.936 351 D HN 0.368 nan 8.370 nan 0.000 0.462 352 T N -0.175 114.334 114.554 -0.075 0.000 3.107 352 T HA -0.015 4.334 4.350 -0.001 0.000 0.249 352 T C 0.518 175.181 174.700 -0.062 0.000 1.096 352 T CA 0.075 62.117 62.100 -0.097 0.000 1.012 352 T CB -0.091 68.692 68.868 -0.142 0.000 0.977 352 T HN 0.067 nan 8.240 nan 0.000 0.527 353 N N 1.448 120.123 118.700 -0.040 0.000 2.740 353 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 353 N C -0.265 175.229 175.510 -0.027 0.000 1.062 353 N CA 1.137 54.169 53.050 -0.028 0.000 0.704 353 N CB -1.256 37.214 38.487 -0.029 0.000 0.968 353 N HN 0.461 nan 8.380 nan 0.000 0.547 354 T N -1.609 112.932 114.554 -0.023 0.000 2.598 354 T HA 0.751 5.100 4.350 -0.001 0.000 0.289 354 T C -0.699 174.005 174.700 0.007 0.000 1.056 354 T CA -0.226 61.865 62.100 -0.015 0.000 1.088 354 T CB 0.577 69.431 68.868 -0.023 0.000 1.519 354 T HN 0.308 nan 8.240 nan 0.000 0.488 355 I N -0.543 120.044 120.570 0.028 0.000 2.797 355 I HA 0.604 4.774 4.170 -0.001 0.000 0.307 355 I C -2.187 174.011 176.117 0.133 0.000 1.033 355 I CA -2.992 58.360 61.300 0.087 0.000 1.071 355 I CB 2.092 40.152 38.000 0.100 0.000 1.255 355 I HN 0.309 nan 8.210 nan 0.000 0.445 356 P HA -0.115 nan 4.420 nan 0.000 0.219 356 P C 0.964 178.339 177.300 0.124 0.000 1.146 356 P CA 1.668 64.834 63.100 0.110 0.000 0.808 356 P CB -0.154 31.585 31.700 0.065 0.000 0.779 357 H N -0.602 118.498 119.070 0.051 0.000 2.352 357 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 357 H C 2.030 177.328 175.328 -0.050 0.000 1.097 357 H CA 1.488 57.536 56.048 0.000 0.000 1.311 357 H CB -0.690 29.021 29.762 -0.085 0.000 1.377 357 H HN 0.282 nan 8.280 nan 0.000 0.504 358 E N 0.167 120.429 120.200 0.104 0.000 2.158 358 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 358 E C 1.716 178.337 176.600 0.036 0.000 0.982 358 E CA 0.437 56.858 56.400 0.034 0.000 0.823 358 E CB 0.195 29.899 29.700 0.007 0.000 0.766 358 E HN 0.253 nan 8.360 nan 0.000 0.468 359 I N 1.370 121.967 120.570 0.045 0.000 2.163 359 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 359 I C 2.444 178.610 176.117 0.082 0.000 1.085 359 I CA 1.183 62.514 61.300 0.051 0.000 1.347 359 I CB -1.218 36.811 38.000 0.049 0.000 1.044 359 I HN 0.250 nan 8.210 nan 0.000 0.408 360 L N 0.425 121.691 121.223 0.072 0.000 2.017 360 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 360 L C 2.628 179.532 176.870 0.057 0.000 1.073 360 L CA 2.125 57.003 54.840 0.063 0.000 0.745 360 L CB -1.096 40.996 42.059 0.055 0.000 0.894 360 L HN 0.366 nan 8.230 nan 0.000 0.432 361 T N -5.021 109.553 114.554 0.034 0.000 3.035 361 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 361 T C 1.747 176.481 174.700 0.057 0.000 1.109 361 T CA 1.046 63.161 62.100 0.025 0.000 1.119 361 T CB -0.119 68.734 68.868 -0.026 0.000 0.900 361 T HN 0.123 nan 8.240 nan 0.000 0.503 362 S N 0.739 116.484 115.700 0.075 0.000 2.558 362 S HA 0.337 4.806 4.470 -0.001 0.000 0.217 362 S C 0.623 175.326 174.600 0.171 0.000 0.975 362 S CA -0.309 57.953 58.200 0.104 0.000 0.912 362 S CB -0.482 62.773 63.200 0.092 0.000 0.776 362 S HN 0.492 nan 8.310 nan 0.000 0.526 363 L N 2.486 123.822 121.223 0.189 0.000 2.584 363 L HA 0.148 4.487 4.340 -0.001 0.000 0.272 363 L C 1.272 178.322 176.870 0.300 0.000 1.195 363 L CA -0.578 54.441 54.840 0.298 0.000 0.920 363 L CB -0.164 42.014 42.059 0.200 0.000 1.173 363 L HN 0.174 nan 8.230 nan 0.000 0.489 364 G N 1.793 110.803 108.800 0.350 0.000 2.588 364 G HA2 0.419 4.378 3.960 -0.001 0.000 0.281 364 G HA3 0.419 4.378 3.960 -0.001 0.000 0.281 364 G C 0.600 175.589 174.900 0.148 0.000 1.236 364 G CA 0.072 45.267 45.100 0.158 0.000 0.969 364 G HN 0.655 nan 8.290 nan 0.000 0.504 365 K N -0.822 119.614 120.400 0.061 0.000 2.387 365 K HA 0.221 4.540 4.320 -0.001 0.000 0.198 365 K C 1.776 178.397 176.600 0.036 0.000 1.022 365 K CA 0.214 56.545 56.287 0.074 0.000 1.128 365 K CB -0.106 32.431 32.500 0.061 0.000 0.853 365 K HN 0.531 nan 8.250 nan 0.000 0.523 366 R N -0.780 119.680 120.500 -0.066 0.000 2.312 366 R HA 0.176 4.515 4.340 -0.001 0.000 0.205 366 R C -0.415 175.846 176.300 -0.065 0.000 0.904 366 R CA -0.389 55.663 56.100 -0.080 0.000 1.052 366 R CB 0.066 30.287 30.300 -0.131 0.000 1.014 366 R HN 0.435 nan 8.270 nan 0.000 0.503 367 Y N 2.599 122.935 120.300 0.059 0.000 2.511 367 Y HA -0.010 4.539 4.550 -0.001 0.000 0.332 367 Y C 0.903 176.828 175.900 0.041 0.000 1.177 367 Y CA -0.129 58.002 58.100 0.052 0.000 1.422 367 Y CB 0.253 38.735 38.460 0.036 0.000 1.271 367 Y HN -0.197 nan 8.280 nan 0.000 0.550 368 K N 4.569 125.096 120.400 0.211 0.000 2.379 368 K HA 0.229 4.548 4.320 -0.001 0.000 0.284 368 K C -0.643 175.985 176.600 0.048 0.000 1.044 368 K CA -0.384 55.966 56.287 0.104 0.000 0.974 368 K CB 0.389 32.926 32.500 0.060 0.000 0.962 368 K HN 0.710 nan 8.250 nan 0.000 0.474 369 R N 4.673 125.169 120.500 -0.008 0.000 2.338 369 R HA 0.415 4.754 4.340 -0.001 0.000 0.317 369 R C -0.547 175.568 176.300 -0.308 0.000 0.968 369 R CA -0.471 55.516 56.100 -0.188 0.000 0.849 369 R CB 1.065 31.255 30.300 -0.184 0.000 1.128 369 R HN 0.550 nan 8.270 nan 0.000 0.448 370 I N 3.446 123.772 120.570 -0.408 0.000 2.433 370 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 370 I C -0.872 174.976 176.117 -0.448 0.000 1.001 370 I CA -0.978 60.141 61.300 -0.301 0.000 1.119 370 I CB 1.372 39.269 38.000 -0.171 0.000 1.289 370 I HN 0.448 nan 8.210 nan 0.000 0.438 371 Y N 6.477 126.761 120.300 -0.027 0.000 2.331 371 Y HA 0.593 5.142 4.550 -0.001 0.000 0.338 371 Y C 0.374 176.255 175.900 -0.031 0.000 0.976 371 Y CA -0.716 57.365 58.100 -0.031 0.000 1.137 371 Y CB 1.336 39.772 38.460 -0.041 0.000 1.172 371 Y HN 0.408 nan 8.280 nan 0.000 0.478 372 I N 0.000 120.622 120.570 0.087 0.000 2.984 372 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 372 I CA 0.000 61.325 61.300 0.042 0.000 1.566 372 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 372 I HN 0.000 nan 8.210 nan 0.000 0.494