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 2c5a_1_A DATA FIRST_RESID 13 DATA SEQUENCE TYKELEREQY WPSENLKISI TGAGGFIASH IARRLKHEGH YVIASDWKKN DATA SEQUENCE EHMTEDMFCD EFHLVDLRVM ENCLKVTEGV DHVFNLAADM GGMGFIQSNH DATA SEQUENCE SVIMYNNTMI SFNMIEAARI NGIKRFFYAS SACIYPEFKQ LETTNVSLKE DATA SEQUENCE SDAWPAEPQD AFGLEKLATE ELCKHYNKDF GIECRIGRFH NIYGPFGTWK DATA SEQUENCE GGREKAPAAF CRKAQTSTDR FEMWGDGLQT RSFTFIDECV EGVLRLTKSD DATA SEQUENCE FREPVNIGSD EMVSMNEMAE MVLSFEEKKL PIHHIPGPEG VRGRNSDNNL DATA SEQUENCE IKEKLGWAPN MRLKEGLRIT YFWIKEQIEK EKAKGSDVSL YGSSKVVGTQ DATA SEQUENCE APVQLGSLRA ADGK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.847 174.700 0.245 0.000 1.109 13 T CA 0.000 62.218 62.100 0.197 0.000 1.349 13 T CB 0.000 68.946 68.868 0.130 0.000 0.612 14 Y N 2.666 123.059 120.300 0.156 0.000 2.600 14 Y HA 0.434 4.989 4.550 0.008 0.000 0.351 14 Y C 1.186 177.117 175.900 0.052 0.000 1.042 14 Y CA -1.624 56.513 58.100 0.060 0.000 1.333 14 Y CB 0.549 39.073 38.460 0.107 0.000 1.172 14 Y HN 0.640 nan 8.280 nan 0.000 0.517 15 K N 3.308 123.770 120.400 0.102 0.000 2.155 15 K HA -0.109 4.216 4.320 0.008 0.000 0.203 15 K C 1.070 177.584 176.600 -0.144 0.000 1.052 15 K CA 1.162 57.439 56.287 -0.017 0.000 0.948 15 K CB 0.210 32.718 32.500 0.013 0.000 0.728 15 K HN 0.761 nan 8.250 nan 0.000 0.448 16 E N 0.800 120.857 120.200 -0.238 0.000 2.502 16 E HA -0.051 4.304 4.350 0.008 0.000 0.194 16 E C 0.090 176.406 176.600 -0.472 0.000 1.062 16 E CA -0.279 55.955 56.400 -0.277 0.000 0.867 16 E CB 0.016 29.649 29.700 -0.112 0.000 0.888 16 E HN -0.018 nan 8.360 nan 0.000 0.510 17 L N 2.219 122.935 121.223 -0.845 0.000 2.513 17 L HA -0.007 4.338 4.340 0.008 0.000 0.272 17 L C 0.079 176.832 176.870 -0.195 0.000 1.187 17 L CA 0.163 54.658 54.840 -0.574 0.000 0.895 17 L CB 0.578 42.343 42.059 -0.490 0.000 1.147 17 L HN -0.143 nan 8.230 nan 0.000 0.483 18 E N 5.282 125.443 120.200 -0.064 0.000 2.166 18 E HA 0.198 4.553 4.350 0.008 0.000 0.279 18 E C -0.804 175.809 176.600 0.023 0.000 1.095 18 E CA 0.145 56.547 56.400 0.003 0.000 0.888 18 E CB 0.304 30.040 29.700 0.060 0.000 1.041 18 E HN 0.555 nan 8.360 nan 0.000 0.414 19 R N 3.952 124.444 120.500 -0.012 0.000 2.393 19 R HA 0.330 4.675 4.340 0.008 0.000 0.310 19 R C -0.386 175.900 176.300 -0.024 0.000 0.968 19 R CA -0.673 55.411 56.100 -0.026 0.000 0.867 19 R CB 1.523 31.810 30.300 -0.021 0.000 1.124 19 R HN 0.595 nan 8.270 nan 0.000 0.450 20 E N 1.933 122.107 120.200 -0.044 0.000 2.214 20 E HA 0.114 4.469 4.350 0.008 0.000 0.274 20 E C -0.518 176.096 176.600 0.023 0.000 0.977 20 E CA -0.736 55.653 56.400 -0.019 0.000 0.827 20 E CB 1.682 31.358 29.700 -0.040 0.000 1.130 20 E HN 0.290 nan 8.360 nan 0.000 0.394 21 Q N 1.342 121.173 119.800 0.051 0.000 2.361 21 Q HA -0.098 4.247 4.340 0.008 0.000 0.276 21 Q C 0.293 176.399 176.000 0.177 0.000 1.022 21 Q CA 0.311 56.185 55.803 0.119 0.000 0.898 21 Q CB 0.418 29.223 28.738 0.112 0.000 1.246 21 Q HN 0.625 nan 8.270 nan 0.000 0.410 22 Y N 2.977 123.362 120.300 0.142 0.000 2.145 22 Y HA -0.175 4.379 4.550 0.007 0.000 0.286 22 Y C 0.313 176.432 175.900 0.366 0.000 1.145 22 Y CA 1.473 59.701 58.100 0.213 0.000 1.148 22 Y CB 0.467 39.040 38.460 0.188 0.000 0.981 22 Y HN 0.637 nan 8.280 nan 0.000 0.507 23 W N 2.597 123.882 121.300 -0.025 0.000 1.752 23 W HA 0.225 4.890 4.660 0.007 0.000 0.308 23 W C -2.322 174.249 176.519 0.087 0.000 0.978 23 W CA -1.213 56.050 57.345 -0.136 0.000 1.401 23 W CB 0.932 30.208 29.460 -0.306 0.000 1.522 23 W HN 0.001 nan 8.180 nan 0.000 0.359 24 P HA -0.138 nan 4.420 nan 0.000 0.226 24 P C 1.546 178.856 177.300 0.016 0.000 1.153 24 P CA 1.387 64.516 63.100 0.047 0.000 0.777 24 P CB 0.065 31.759 31.700 -0.009 0.000 0.794 25 S N -0.545 115.111 115.700 -0.073 0.000 2.453 25 S HA -0.066 4.409 4.470 0.008 0.000 0.231 25 S C 0.643 175.289 174.600 0.077 0.000 1.005 25 S CA 0.078 58.251 58.200 -0.046 0.000 0.949 25 S CB -0.733 62.374 63.200 -0.156 0.000 0.774 25 S HN 0.471 nan 8.310 nan 0.000 0.510 26 E N -0.424 119.907 120.200 0.218 0.000 2.388 26 E HA 0.320 4.675 4.350 0.008 0.000 0.281 26 E C -2.003 174.777 176.600 0.301 0.000 1.046 26 E CA -1.053 55.482 56.400 0.225 0.000 0.825 26 E CB 0.151 29.988 29.700 0.229 0.000 1.243 26 E HN 0.207 nan 8.360 nan 0.000 0.438 27 N N 1.405 120.201 118.700 0.159 0.000 2.488 27 N HA 0.338 5.083 4.740 0.008 0.000 0.274 27 N C -0.678 174.970 175.510 0.231 0.000 1.111 27 N CA -0.255 52.875 53.050 0.133 0.000 0.974 27 N CB 0.941 39.438 38.487 0.017 0.000 1.089 27 N HN 0.238 nan 8.380 nan 0.000 0.465 28 L N 1.303 122.773 121.223 0.412 0.000 2.313 28 L HA 0.447 4.792 4.340 0.008 0.000 0.268 28 L C 0.200 177.143 176.870 0.122 0.000 1.010 28 L CA -0.964 53.921 54.840 0.074 0.000 0.814 28 L CB 1.412 43.276 42.059 -0.324 0.000 1.304 28 L HN 0.394 nan 8.230 nan 0.000 0.441 29 K N 2.049 122.471 120.400 0.036 0.000 2.262 29 K HA 0.558 4.883 4.320 0.008 0.000 0.282 29 K C -1.229 175.412 176.600 0.067 0.000 1.066 29 K CA -0.205 56.145 56.287 0.105 0.000 0.901 29 K CB 0.499 33.018 32.500 0.032 0.000 1.089 29 K HN 0.424 nan 8.250 nan 0.000 0.476 30 I N 2.783 123.423 120.570 0.117 0.000 2.418 30 I HA 0.130 4.305 4.170 0.008 0.000 0.287 30 I C -0.348 175.834 176.117 0.108 0.000 1.008 30 I CA -0.812 60.548 61.300 0.100 0.000 1.104 30 I CB 2.020 40.069 38.000 0.081 0.000 1.264 30 I HN 0.483 nan 8.210 nan 0.000 0.438 31 S N 7.458 123.214 115.700 0.093 0.000 2.438 31 S HA 0.637 5.112 4.470 0.008 0.000 0.293 31 S C -0.565 174.075 174.600 0.065 0.000 1.141 31 S CA -0.430 57.800 58.200 0.050 0.000 1.080 31 S CB 0.234 63.439 63.200 0.008 0.000 0.978 31 S HN 0.446 nan 8.310 nan 0.000 0.479 32 I N 5.107 125.704 120.570 0.045 0.000 2.411 32 I HA 0.262 4.437 4.170 0.008 0.000 0.284 32 I C 0.529 176.651 176.117 0.007 0.000 1.012 32 I CA -0.647 60.686 61.300 0.055 0.000 1.119 32 I CB 1.918 39.935 38.000 0.029 0.000 1.261 32 I HN 0.612 nan 8.210 nan 0.000 0.448 33 T N 1.197 115.753 114.554 0.003 0.000 2.918 33 T HA 0.564 4.919 4.350 0.008 0.000 0.283 33 T C 1.062 175.770 174.700 0.013 0.000 1.001 33 T CA 0.215 62.302 62.100 -0.021 0.000 1.041 33 T CB 1.682 70.530 68.868 -0.032 0.000 1.028 33 T HN 1.022 nan 8.240 nan 0.000 0.511 34 G N 0.479 109.285 108.800 0.010 0.000 2.143 34 G HA2 -0.114 3.851 3.960 0.008 0.000 0.248 34 G HA3 -0.114 3.851 3.960 0.008 0.000 0.248 34 G C 0.821 175.774 174.900 0.089 0.000 0.991 34 G CA 0.061 45.196 45.100 0.059 0.000 0.689 34 G HN 1.519 nan 8.290 nan 0.000 0.522 35 A N -0.013 122.856 122.820 0.081 0.000 2.235 35 A HA 0.528 4.853 4.320 0.008 0.000 0.208 35 A C 2.367 180.076 177.584 0.209 0.000 1.172 35 A CA 1.759 53.864 52.037 0.114 0.000 0.786 35 A CB -0.277 18.838 19.000 0.193 0.000 0.804 35 A HN 1.490 nan 8.150 nan 0.000 0.479 36 G N -0.635 108.360 108.800 0.325 0.000 2.744 36 G HA2 0.347 4.312 3.960 0.008 0.000 0.211 36 G HA3 0.347 4.312 3.960 0.008 0.000 0.211 36 G C 0.746 175.726 174.900 0.134 0.000 1.143 36 G CA 0.779 46.052 45.100 0.289 0.000 0.788 36 G HN 0.699 nan 8.290 nan 0.000 0.534 37 G N -0.861 108.021 108.800 0.136 0.000 2.990 37 G HA2 0.418 4.383 3.960 0.008 0.000 0.208 37 G HA3 0.418 4.383 3.960 0.008 0.000 0.208 37 G C 0.289 175.318 174.900 0.215 0.000 1.334 37 G CA -0.366 44.839 45.100 0.174 0.000 1.024 37 G HN -0.024 nan 8.290 nan 0.000 0.574 38 F N -0.006 120.006 119.950 0.104 0.000 2.049 38 F HA 0.190 4.722 4.527 0.008 0.000 0.288 38 F C 2.480 178.364 175.800 0.140 0.000 1.141 38 F CA 1.135 59.218 58.000 0.138 0.000 1.165 38 F CB -0.611 38.446 39.000 0.094 0.000 1.012 38 F HN 0.182 nan 8.300 nan 0.000 0.475 39 I N 0.765 121.131 120.570 -0.340 0.000 2.252 39 I HA -0.230 3.945 4.170 0.008 0.000 0.245 39 I C 2.635 178.624 176.117 -0.213 0.000 1.102 39 I CA 1.227 62.185 61.300 -0.571 0.000 1.385 39 I CB -1.052 36.672 38.000 -0.460 0.000 1.064 39 I HN 0.310 nan 8.210 nan 0.000 0.414 40 A N 0.975 123.755 122.820 -0.067 0.000 1.933 40 A HA -0.222 4.103 4.320 0.008 0.000 0.218 40 A C 2.516 180.056 177.584 -0.073 0.000 1.175 40 A CA 2.156 54.166 52.037 -0.045 0.000 0.628 40 A CB -0.785 18.226 19.000 0.020 0.000 0.814 40 A HN 0.541 nan 8.150 nan 0.000 0.444 41 S N -0.872 114.775 115.700 -0.089 0.000 2.402 41 S HA -0.205 4.270 4.470 0.008 0.000 0.229 41 S C 1.845 176.346 174.600 -0.165 0.000 1.021 41 S CA 1.228 59.282 58.200 -0.244 0.000 0.974 41 S CB -0.905 62.055 63.200 -0.400 0.000 0.800 41 S HN 0.719 nan 8.310 nan 0.000 0.484 42 H N 1.268 120.246 119.070 -0.154 0.000 2.357 42 H HA 0.114 4.676 4.556 0.010 0.000 0.301 42 H C 2.210 177.413 175.328 -0.207 0.000 1.082 42 H CA 1.648 57.589 56.048 -0.178 0.000 1.342 42 H CB -0.207 29.368 29.762 -0.311 0.000 1.389 42 H HN 0.427 nan 8.280 nan 0.000 0.511 43 I N 0.832 121.319 120.570 -0.139 0.000 2.208 43 I HA -0.261 3.914 4.170 0.008 0.000 0.245 43 I C 2.901 178.873 176.117 -0.242 0.000 1.097 43 I CA 1.000 62.130 61.300 -0.283 0.000 1.363 43 I CB -0.325 37.418 38.000 -0.429 0.000 1.051 43 I HN 0.168 nan 8.210 nan 0.000 0.413 44 A N 0.816 123.552 122.820 -0.141 0.000 1.877 44 A HA -0.253 4.072 4.320 0.008 0.000 0.216 44 A C 2.461 180.026 177.584 -0.032 0.000 1.186 44 A CA 1.876 53.886 52.037 -0.044 0.000 0.620 44 A CB -0.705 18.385 19.000 0.150 0.000 0.822 44 A HN 0.356 nan 8.150 nan 0.000 0.443 45 R N -0.614 119.872 120.500 -0.023 0.000 2.091 45 R HA -0.222 4.123 4.340 0.008 0.000 0.238 45 R C 2.380 178.565 176.300 -0.192 0.000 1.136 45 R CA 1.979 58.009 56.100 -0.118 0.000 0.959 45 R CB -0.231 30.026 30.300 -0.071 0.000 0.856 45 R HN 0.442 nan 8.270 nan 0.000 0.437 46 R N 0.703 121.158 120.500 -0.075 0.000 2.073 46 R HA -0.062 4.283 4.340 0.008 0.000 0.234 46 R C 2.173 178.488 176.300 0.025 0.000 1.134 46 R CA 1.682 57.784 56.100 0.003 0.000 0.952 46 R CB -0.650 29.623 30.300 -0.044 0.000 0.850 46 R HN 0.322 nan 8.270 nan 0.000 0.433 47 L N 0.371 121.571 121.223 -0.037 0.000 2.093 47 L HA -0.074 4.271 4.340 0.008 0.000 0.208 47 L C 2.611 179.568 176.870 0.144 0.000 1.085 47 L CA 1.608 56.490 54.840 0.070 0.000 0.755 47 L CB -0.476 41.527 42.059 -0.094 0.000 0.904 47 L HN 0.283 nan 8.230 nan 0.000 0.435 48 K N -0.122 120.287 120.400 0.015 0.000 2.057 48 K HA -0.210 4.115 4.320 0.008 0.000 0.207 48 K C 2.002 178.619 176.600 0.028 0.000 1.049 48 K CA 1.557 57.832 56.287 -0.021 0.000 0.931 48 K CB -0.157 32.269 32.500 -0.123 0.000 0.714 48 K HN 0.407 nan 8.250 nan 0.000 0.440 49 H N -0.182 118.909 119.070 0.035 0.000 2.457 49 H HA -0.070 4.489 4.556 0.005 0.000 0.297 49 H C 1.227 176.567 175.328 0.019 0.000 1.092 49 H CA 1.224 57.286 56.048 0.024 0.000 1.309 49 H CB 0.259 30.036 29.762 0.025 0.000 1.382 49 H HN 0.390 nan 8.280 nan 0.000 0.535 50 E N -0.501 119.798 120.200 0.165 0.000 2.502 50 E HA 0.044 4.399 4.350 0.008 0.000 0.194 50 E C 1.154 177.706 176.600 -0.080 0.000 1.062 50 E CA 0.354 56.811 56.400 0.096 0.000 0.867 50 E CB 0.744 30.569 29.700 0.210 0.000 0.888 50 E HN 0.648 nan 8.360 nan 0.000 0.510 51 G N 1.358 110.106 108.800 -0.086 0.000 2.184 51 G HA2 -0.177 3.788 3.960 0.008 0.000 0.206 51 G HA3 -0.177 3.788 3.960 0.008 0.000 0.206 51 G C 0.074 174.839 174.900 -0.226 0.000 0.995 51 G CA -0.424 44.578 45.100 -0.163 0.000 0.651 51 G HN 0.281 nan 8.290 nan 0.000 0.511 52 H N -0.856 118.268 119.070 0.089 0.000 2.547 52 H HA 0.390 4.952 4.556 0.010 0.000 0.362 52 H C -0.300 175.085 175.328 0.095 0.000 1.181 52 H CA -0.088 56.016 56.048 0.095 0.000 1.376 52 H CB 0.903 30.715 29.762 0.083 0.000 1.488 52 H HN 0.178 nan 8.280 nan 0.000 0.583 53 Y N 1.733 122.110 120.300 0.129 0.000 2.425 53 Y HA 0.237 4.788 4.550 0.001 0.000 0.347 53 Y C -0.732 175.205 175.900 0.062 0.000 0.976 53 Y CA -0.425 57.715 58.100 0.066 0.000 1.190 53 Y CB 0.264 38.752 38.460 0.047 0.000 1.136 53 Y HN 0.215 nan 8.280 nan 0.000 0.517 54 V N 8.668 128.487 119.914 -0.158 0.000 2.370 54 V HA 0.274 4.399 4.120 0.008 0.000 0.279 54 V C 0.014 176.043 176.094 -0.110 0.000 1.029 54 V CA -0.719 61.542 62.300 -0.064 0.000 0.870 54 V CB 1.164 32.955 31.823 -0.054 0.000 0.984 54 V HN 0.630 nan 8.190 nan 0.000 0.451 55 I N 5.060 125.649 120.570 0.031 0.000 2.307 55 I HA 0.534 4.709 4.170 0.008 0.000 0.287 55 I C 0.641 176.774 176.117 0.026 0.000 1.054 55 I CA -0.076 61.266 61.300 0.071 0.000 1.218 55 I CB 1.128 39.203 38.000 0.125 0.000 1.398 55 I HN 0.676 nan 8.210 nan 0.000 0.475 56 A N 5.239 128.056 122.820 -0.005 0.000 2.304 56 A HA 0.831 5.156 4.320 0.008 0.000 0.301 56 A C -0.000 177.361 177.584 -0.372 0.000 1.132 56 A CA -0.310 51.663 52.037 -0.107 0.000 0.819 56 A CB 0.880 19.919 19.000 0.064 0.000 1.094 56 A HN 0.694 nan 8.150 nan 0.000 0.492 57 S N 0.741 116.203 115.700 -0.397 0.000 2.556 57 S HA 0.822 5.297 4.470 0.008 0.000 0.271 57 S C -1.390 173.044 174.600 -0.277 0.000 1.135 57 S CA -0.644 57.308 58.200 -0.413 0.000 0.858 57 S CB 2.249 65.348 63.200 -0.168 0.000 1.114 57 S HN 0.875 nan 8.310 nan 0.000 0.468 58 D N -0.115 120.206 120.400 -0.132 0.000 2.807 58 D HA 0.190 4.835 4.640 0.008 0.000 0.279 58 D C -0.936 175.544 176.300 0.301 0.000 1.247 58 D CA -0.364 53.707 54.000 0.118 0.000 0.749 58 D CB 0.908 41.882 40.800 0.291 0.000 1.264 58 D HN 0.708 nan 8.370 nan 0.000 0.421 59 W N 2.421 123.799 121.300 0.130 0.000 3.278 59 W HA 0.320 4.984 4.660 0.007 0.000 0.308 59 W C 0.041 176.640 176.519 0.135 0.000 1.253 59 W CA -0.359 57.062 57.345 0.127 0.000 1.759 59 W CB -0.766 28.751 29.460 0.094 0.000 1.093 59 W HN 0.287 nan 8.180 nan 0.000 0.648 60 K N 0.729 121.416 120.400 0.478 0.000 2.435 60 K HA 0.509 4.834 4.320 0.008 0.000 0.251 60 K C -0.193 176.575 176.600 0.279 0.000 0.954 60 K CA -0.744 55.692 56.287 0.247 0.000 0.820 60 K CB 2.227 34.817 32.500 0.151 0.000 1.292 60 K HN -0.247 nan 8.250 nan 0.000 0.436 61 K N 1.357 121.807 120.400 0.083 0.000 2.168 61 K HA 0.095 4.420 4.320 0.008 0.000 0.258 61 K C -0.208 176.347 176.600 -0.076 0.000 1.010 61 K CA -0.691 55.525 56.287 -0.118 0.000 0.929 61 K CB 0.613 32.987 32.500 -0.210 0.000 0.998 61 K HN 0.597 nan 8.250 nan 0.000 0.479 62 N N 2.107 120.723 118.700 -0.140 0.000 2.497 62 N HA -0.057 4.688 4.740 0.008 0.000 0.268 62 N C 0.025 175.416 175.510 -0.199 0.000 1.171 62 N CA 0.423 53.395 53.050 -0.130 0.000 0.948 62 N CB 0.741 39.123 38.487 -0.175 0.000 1.069 62 N HN 0.472 nan 8.380 nan 0.000 0.460 63 E N 1.837 121.853 120.200 -0.307 0.000 2.442 63 E HA -0.044 4.311 4.350 0.008 0.000 0.195 63 E C 0.326 176.625 176.600 -0.502 0.000 1.030 63 E CA 0.646 56.793 56.400 -0.423 0.000 0.869 63 E CB 0.254 29.634 29.700 -0.533 0.000 0.857 63 E HN 0.702 nan 8.360 nan 0.000 0.505 64 H N -1.206 117.725 119.070 -0.231 0.000 2.885 64 H HA 0.322 4.883 4.556 0.008 0.000 0.260 64 H C 0.164 175.301 175.328 -0.319 0.000 0.985 64 H CA 0.015 55.856 56.048 -0.345 0.000 1.210 64 H CB 0.790 30.042 29.762 -0.849 0.000 1.466 64 H HN -0.065 nan 8.280 nan 0.000 0.493 65 M N 0.751 120.260 119.600 -0.151 0.000 2.501 65 M HA 0.224 4.709 4.480 0.008 0.000 0.293 65 M C -0.502 175.873 176.300 0.124 0.000 1.192 65 M CA -0.875 54.432 55.300 0.012 0.000 0.886 65 M CB 2.706 35.340 32.600 0.056 0.000 1.710 65 M HN 0.068 nan 8.290 nan 0.000 0.457 66 T N -2.045 112.572 114.554 0.104 0.000 2.898 66 T HA 0.208 4.563 4.350 0.008 0.000 0.301 66 T C 0.740 175.458 174.700 0.029 0.000 1.049 66 T CA -0.303 61.823 62.100 0.045 0.000 1.095 66 T CB 0.917 69.787 68.868 0.004 0.000 0.976 66 T HN 0.758 nan 8.240 nan 0.000 0.539 67 E N 0.700 120.813 120.200 -0.145 0.000 2.085 67 E HA -0.158 4.197 4.350 0.008 0.000 0.194 67 E C 1.491 177.763 176.600 -0.547 0.000 0.994 67 E CA 1.383 57.489 56.400 -0.490 0.000 0.801 67 E CB -0.018 29.456 29.700 -0.377 0.000 0.743 67 E HN 0.677 nan 8.360 nan 0.000 0.453 68 D N -0.006 120.238 120.400 -0.261 0.000 2.371 68 D HA -0.049 4.596 4.640 0.008 0.000 0.221 68 D C 1.570 177.784 176.300 -0.144 0.000 0.986 68 D CA 0.553 54.429 54.000 -0.207 0.000 0.899 68 D CB 0.082 40.809 40.800 -0.121 0.000 0.902 68 D HN 0.273 nan 8.370 nan 0.000 0.530 69 M N -0.461 119.092 119.600 -0.079 0.000 2.394 69 M HA -0.059 4.426 4.480 0.008 0.000 0.264 69 M C 1.276 177.593 176.300 0.028 0.000 1.073 69 M CA 1.161 56.480 55.300 0.031 0.000 1.111 69 M CB 0.070 32.760 32.600 0.149 0.000 1.401 69 M HN 0.098 nan 8.290 nan 0.000 0.448 70 F N -2.063 117.832 119.950 -0.092 0.000 2.925 70 F HA 0.399 4.936 4.527 0.016 0.000 0.355 70 F C 0.146 175.896 175.800 -0.084 0.000 1.073 70 F CA -1.490 56.444 58.000 -0.110 0.000 1.127 70 F CB -0.146 38.813 39.000 -0.068 0.000 1.123 70 F HN 0.115 nan 8.300 nan 0.000 0.551 71 C N -1.036 117.961 119.300 -0.505 0.000 3.288 71 C HA 0.495 4.960 4.460 0.008 0.000 0.318 71 C C 0.255 175.032 174.990 -0.355 0.000 1.356 71 C CA -0.569 58.236 59.018 -0.355 0.000 1.359 71 C CB 1.523 29.075 27.740 -0.312 0.000 1.688 71 C HN 0.332 nan 8.230 nan 0.000 0.467 72 D N 0.228 120.390 120.400 -0.396 0.000 2.355 72 D HA 0.150 4.795 4.640 0.008 0.000 0.206 72 D C 0.131 176.253 176.300 -0.297 0.000 1.010 72 D CA 1.000 54.717 54.000 -0.473 0.000 0.875 72 D CB 0.639 40.789 40.800 -1.084 0.000 0.966 72 D HN 0.744 nan 8.370 nan 0.000 0.512 73 E N -0.325 119.755 120.200 -0.199 0.000 2.356 73 E HA 0.390 4.745 4.350 0.008 0.000 0.275 73 E C -1.523 175.084 176.600 0.012 0.000 0.904 73 E CA -0.675 55.692 56.400 -0.055 0.000 0.757 73 E CB 2.633 32.392 29.700 0.098 0.000 1.232 73 E HN -0.164 nan 8.360 nan 0.000 0.442 74 F N 2.410 122.268 119.950 -0.154 0.000 2.507 74 F HA 0.320 4.850 4.527 0.005 0.000 0.328 74 F C -0.846 174.873 175.800 -0.136 0.000 1.136 74 F CA -0.408 57.557 58.000 -0.059 0.000 0.930 74 F CB 1.055 40.017 39.000 -0.064 0.000 1.166 74 F HN 0.423 nan 8.300 nan 0.000 0.436 75 H N 7.416 126.381 119.070 -0.176 0.000 2.541 75 H HA 0.353 4.914 4.556 0.009 0.000 0.316 75 H C -0.668 174.665 175.328 0.009 0.000 1.043 75 H CA -0.648 55.386 56.048 -0.024 0.000 1.232 75 H CB 2.067 31.795 29.762 -0.056 0.000 1.406 75 H HN 0.495 nan 8.280 nan 0.000 0.469 76 L N 5.162 126.547 121.223 0.269 0.000 2.282 76 L HA 0.233 4.578 4.340 0.008 0.000 0.287 76 L C -0.187 176.819 176.870 0.227 0.000 1.075 76 L CA -0.537 54.483 54.840 0.299 0.000 0.839 76 L CB 0.323 42.552 42.059 0.284 0.000 1.219 76 L HN 0.364 nan 8.230 nan 0.000 0.434 77 V N -0.491 119.553 119.914 0.217 0.000 3.048 77 V HA 0.423 4.548 4.120 0.008 0.000 0.303 77 V C -0.914 175.290 176.094 0.182 0.000 1.214 77 V CA -1.052 61.352 62.300 0.174 0.000 0.984 77 V CB 2.179 34.068 31.823 0.109 0.000 1.054 77 V HN 0.441 nan 8.190 nan 0.000 0.430 78 D N 2.385 122.895 120.400 0.183 0.000 2.352 78 D HA 0.330 4.975 4.640 0.008 0.000 0.245 78 D C 0.826 177.109 176.300 -0.029 0.000 1.224 78 D CA -0.036 54.034 54.000 0.117 0.000 0.879 78 D CB 1.083 42.030 40.800 0.245 0.000 1.057 78 D HN 0.654 nan 8.370 nan 0.000 0.491 79 L N 3.595 124.727 121.223 -0.151 0.000 2.610 79 L HA 0.086 4.431 4.340 0.008 0.000 0.232 79 L C 2.115 178.914 176.870 -0.118 0.000 1.149 79 L CA 0.141 54.908 54.840 -0.120 0.000 0.872 79 L CB -0.066 41.913 42.059 -0.134 0.000 0.992 79 L HN 0.248 nan 8.230 nan 0.000 0.447 80 R N -0.639 119.778 120.500 -0.137 0.000 2.280 80 R HA 0.028 4.373 4.340 0.008 0.000 0.207 80 R C 0.169 176.445 176.300 -0.041 0.000 1.043 80 R CA 0.296 56.337 56.100 -0.098 0.000 1.006 80 R CB 0.003 30.256 30.300 -0.079 0.000 0.885 80 R HN 0.097 nan 8.270 nan 0.000 0.467 81 V N 1.645 121.551 119.914 -0.013 0.000 2.370 81 V HA 0.033 4.158 4.120 0.008 0.000 0.279 81 V C 0.944 177.039 176.094 0.003 0.000 1.029 81 V CA -0.395 61.913 62.300 0.014 0.000 0.870 81 V CB 1.550 33.397 31.823 0.040 0.000 0.984 81 V HN 0.090 nan 8.190 nan 0.000 0.451 82 M N 4.293 123.895 119.600 0.003 0.000 2.106 82 M HA -0.188 4.297 4.480 0.008 0.000 0.259 82 M C 2.011 178.311 176.300 -0.001 0.000 1.068 82 M CA 2.259 57.558 55.300 -0.002 0.000 1.100 82 M CB -0.533 32.068 32.600 0.001 0.000 1.351 82 M HN 0.819 nan 8.290 nan 0.000 0.404 83 E N -1.161 119.044 120.200 0.008 0.000 2.160 83 E HA -0.241 4.114 4.350 0.008 0.000 0.195 83 E C 1.354 177.958 176.600 0.007 0.000 0.991 83 E CA 1.541 57.946 56.400 0.009 0.000 0.810 83 E CB -0.746 28.965 29.700 0.019 0.000 0.742 83 E HN 0.569 nan 8.360 nan 0.000 0.466 84 N N 0.858 119.563 118.700 0.009 0.000 2.250 84 N HA -0.056 4.689 4.740 0.008 0.000 0.181 84 N C 1.908 177.402 175.510 -0.026 0.000 1.017 84 N CA 1.287 54.340 53.050 0.004 0.000 0.866 84 N CB -0.679 37.820 38.487 0.021 0.000 0.985 84 N HN 0.280 nan 8.380 nan 0.000 0.429 85 C N 1.037 120.322 119.300 -0.025 0.000 2.413 85 C HA -0.004 4.461 4.460 0.008 0.000 0.277 85 C C 2.812 177.782 174.990 -0.034 0.000 1.265 85 C CA 0.258 59.258 59.018 -0.030 0.000 1.752 85 C CB -1.269 26.459 27.740 -0.020 0.000 1.998 85 C HN 0.396 nan 8.230 nan 0.000 0.489 86 L N 0.487 121.694 121.223 -0.027 0.000 2.046 86 L HA -0.172 4.173 4.340 0.008 0.000 0.208 86 L C 2.669 179.513 176.870 -0.042 0.000 1.077 86 L CA 1.568 56.391 54.840 -0.028 0.000 0.747 86 L CB -0.555 41.493 42.059 -0.018 0.000 0.896 86 L HN 0.372 nan 8.230 nan 0.000 0.432 87 K N -0.246 120.125 120.400 -0.049 0.000 2.057 87 K HA -0.158 4.167 4.320 0.008 0.000 0.207 87 K C 1.848 178.341 176.600 -0.179 0.000 1.049 87 K CA 1.741 57.983 56.287 -0.076 0.000 0.931 87 K CB -0.267 32.208 32.500 -0.042 0.000 0.714 87 K HN 0.335 nan 8.250 nan 0.000 0.440 88 V N -0.828 118.963 119.914 -0.204 0.000 3.461 88 V HA -0.016 4.109 4.120 0.008 0.000 0.267 88 V C 1.501 177.511 176.094 -0.141 0.000 1.186 88 V CA 1.554 63.688 62.300 -0.277 0.000 1.154 88 V CB -0.484 31.194 31.823 -0.241 0.000 0.802 88 V HN 0.320 nan 8.190 nan 0.000 0.474 89 T N -2.934 111.572 114.554 -0.080 0.000 3.044 89 T HA 0.257 4.612 4.350 0.008 0.000 0.260 89 T C 0.528 175.214 174.700 -0.023 0.000 1.019 89 T CA 0.156 62.238 62.100 -0.031 0.000 0.921 89 T CB -0.001 68.867 68.868 0.001 0.000 1.053 89 T HN 0.476 nan 8.240 nan 0.000 0.533 90 E N 1.787 121.964 120.200 -0.038 0.000 2.417 90 E HA 0.420 4.775 4.350 0.008 0.000 0.261 90 E C 1.393 177.985 176.600 -0.014 0.000 1.000 90 E CA 1.089 57.476 56.400 -0.023 0.000 0.919 90 E CB -0.307 29.379 29.700 -0.023 0.000 0.955 90 E HN 0.458 nan 8.360 nan 0.000 0.455 91 G N 2.892 111.686 108.800 -0.010 0.000 2.168 91 G HA2 -0.250 3.715 3.960 0.008 0.000 0.263 91 G HA3 -0.250 3.715 3.960 0.008 0.000 0.263 91 G C 0.115 175.011 174.900 -0.008 0.000 0.977 91 G CA 0.272 45.364 45.100 -0.013 0.000 0.659 91 G HN 0.512 nan 8.290 nan 0.000 0.533 92 V N 0.764 120.682 119.914 0.006 0.000 2.644 92 V HA 0.362 4.487 4.120 0.008 0.000 0.295 92 V C 1.162 177.274 176.094 0.030 0.000 1.053 92 V CA 0.027 62.340 62.300 0.021 0.000 0.987 92 V CB 1.627 33.468 31.823 0.030 0.000 1.006 92 V HN 0.232 nan 8.190 nan 0.000 0.472 93 D N 0.581 120.995 120.400 0.024 0.000 2.202 93 D HA 0.077 4.722 4.640 0.008 0.000 0.214 93 D C 0.457 176.886 176.300 0.215 0.000 0.967 93 D CA 1.266 55.297 54.000 0.052 0.000 0.871 93 D CB 0.273 41.007 40.800 -0.111 0.000 1.020 93 D HN 0.675 nan 8.370 nan 0.000 0.474 94 H N -0.713 118.305 119.070 -0.086 0.000 2.690 94 H HA 0.541 5.103 4.556 0.010 0.000 0.368 94 H C -0.945 174.322 175.328 -0.101 0.000 1.150 94 H CA -0.920 55.054 56.048 -0.123 0.000 1.174 94 H CB 2.843 32.506 29.762 -0.165 0.000 1.684 94 H HN -0.252 nan 8.280 nan 0.000 0.538 95 V N 2.951 122.799 119.914 -0.110 0.000 2.604 95 V HA 0.257 4.382 4.120 0.008 0.000 0.305 95 V C -1.019 174.765 176.094 -0.518 0.000 1.043 95 V CA -0.703 61.464 62.300 -0.221 0.000 0.888 95 V CB 1.523 33.178 31.823 -0.279 0.000 0.995 95 V HN 0.519 nan 8.190 nan 0.000 0.429 96 F N 2.843 122.674 119.950 -0.198 0.000 2.403 96 F HA 0.453 4.985 4.527 0.009 0.000 0.355 96 F C 0.352 176.064 175.800 -0.147 0.000 1.119 96 F CA -0.653 57.285 58.000 -0.104 0.000 1.007 96 F CB 1.288 40.250 39.000 -0.062 0.000 1.194 96 F HN 0.436 nan 8.300 nan 0.000 0.443 97 N N 4.084 122.694 118.700 -0.151 0.000 2.678 97 N HA 0.333 5.078 4.740 0.008 0.000 0.231 97 N C -0.194 175.329 175.510 0.021 0.000 1.038 97 N CA -0.062 52.911 53.050 -0.128 0.000 0.932 97 N CB 0.516 38.858 38.487 -0.242 0.000 1.176 97 N HN 0.572 nan 8.380 nan 0.000 0.511 98 L N 1.461 122.727 121.223 0.071 0.000 2.731 98 L HA 0.496 4.841 4.340 0.008 0.000 0.240 98 L C 0.867 177.783 176.870 0.076 0.000 1.120 98 L CA -0.076 54.821 54.840 0.095 0.000 0.913 98 L CB -0.076 42.075 42.059 0.153 0.000 1.213 98 L HN 0.438 nan 8.230 nan 0.000 0.515 99 A N 0.705 123.551 122.820 0.044 0.000 2.477 99 A HA 0.679 5.004 4.320 0.008 0.000 0.246 99 A C 0.280 177.884 177.584 0.033 0.000 1.078 99 A CA 0.636 52.684 52.037 0.019 0.000 0.770 99 A CB -0.021 18.947 19.000 -0.053 0.000 1.011 99 A HN 0.285 nan 8.150 nan 0.000 0.494 100 A N 2.043 124.895 122.820 0.054 0.000 2.590 100 A HA 0.531 4.856 4.320 0.008 0.000 0.294 100 A C -1.326 176.348 177.584 0.150 0.000 1.046 100 A CA -0.639 51.462 52.037 0.107 0.000 0.684 100 A CB 0.788 19.894 19.000 0.178 0.000 1.279 100 A HN 0.739 nan 8.150 nan 0.000 0.415 101 D N 1.227 121.751 120.400 0.206 0.000 2.352 101 D HA 0.511 5.157 4.640 0.008 0.000 0.245 101 D C -0.447 176.098 176.300 0.408 0.000 1.224 101 D CA 0.524 54.699 54.000 0.292 0.000 0.879 101 D CB 0.422 41.442 40.800 0.367 0.000 1.057 101 D HN 0.499 nan 8.370 nan 0.000 0.491 102 M N 3.071 122.790 119.600 0.199 0.000 2.518 102 M HA 0.719 5.204 4.480 0.008 0.000 0.300 102 M C -0.638 175.629 176.300 -0.055 0.000 1.175 102 M CA -0.376 55.050 55.300 0.210 0.000 0.890 102 M CB 2.200 34.925 32.600 0.209 0.000 1.710 102 M HN 0.328 nan 8.290 nan 0.000 0.453 103 G N 0.883 109.746 108.800 0.106 0.000 2.430 103 G HA2 0.581 4.546 3.960 0.008 0.000 0.300 103 G HA3 0.581 4.546 3.960 0.008 0.000 0.300 103 G C -1.098 173.855 174.900 0.089 0.000 1.330 103 G CA -0.315 44.823 45.100 0.063 0.000 0.813 103 G HN 1.051 nan 8.290 nan 0.000 0.487 104 G N -1.275 107.592 108.800 0.113 0.000 2.574 104 G HA2 0.453 4.418 3.960 0.008 0.000 0.248 104 G HA3 0.453 4.418 3.960 0.008 0.000 0.248 104 G C 1.109 176.093 174.900 0.139 0.000 1.422 104 G CA -0.295 44.868 45.100 0.105 0.000 1.051 104 G HN 0.402 nan 8.290 nan 0.000 0.560 105 M N 0.519 120.231 119.600 0.186 0.000 2.279 105 M HA -0.004 4.481 4.480 0.008 0.000 0.264 105 M C 2.614 179.007 176.300 0.155 0.000 1.062 105 M CA 1.039 56.437 55.300 0.164 0.000 1.099 105 M CB -1.428 31.314 32.600 0.236 0.000 1.394 105 M HN 0.569 nan 8.290 nan 0.000 0.426 106 G N -1.696 107.296 108.800 0.320 0.000 2.559 106 G HA2 -0.192 3.773 3.960 0.008 0.000 0.216 106 G HA3 -0.192 3.773 3.960 0.008 0.000 0.216 106 G C 1.311 176.332 174.900 0.201 0.000 1.126 106 G CA 0.281 45.544 45.100 0.272 0.000 0.778 106 G HN 0.437 nan 8.290 nan 0.000 0.543 107 F N 0.923 120.883 119.950 0.017 0.000 2.537 107 F HA 0.250 4.783 4.527 0.009 0.000 0.277 107 F C 2.277 178.030 175.800 -0.077 0.000 1.013 107 F CA 0.100 58.088 58.000 -0.020 0.000 1.332 107 F CB -0.148 38.849 39.000 -0.005 0.000 1.108 107 F HN 0.100 nan 8.300 nan 0.000 0.679 108 I N -0.829 119.607 120.570 -0.224 0.000 2.439 108 I HA -0.119 4.056 4.170 0.008 0.000 0.251 108 I C 1.598 177.431 176.117 -0.473 0.000 1.139 108 I CA 1.417 62.472 61.300 -0.409 0.000 1.438 108 I CB -0.708 37.132 38.000 -0.266 0.000 1.085 108 I HN 0.213 nan 8.210 nan 0.000 0.427 109 Q N 1.291 120.883 119.800 -0.346 0.000 2.451 109 Q HA 0.026 4.371 4.340 0.008 0.000 0.206 109 Q C 1.715 177.445 176.000 -0.448 0.000 0.947 109 Q CA 1.131 56.706 55.803 -0.380 0.000 0.937 109 Q CB 0.264 28.919 28.738 -0.138 0.000 1.025 109 Q HN 0.761 nan 8.270 nan 0.000 0.511 110 S N -0.976 114.484 115.700 -0.399 0.000 2.559 110 S HA 0.201 4.676 4.470 0.008 0.000 0.226 110 S C 0.677 175.100 174.600 -0.296 0.000 1.000 110 S CA -0.462 57.579 58.200 -0.265 0.000 0.948 110 S CB 0.336 63.446 63.200 -0.151 0.000 0.870 110 S HN 0.171 nan 8.310 nan 0.000 0.497 111 N N 1.069 119.472 118.700 -0.495 0.000 2.517 111 N HA 0.183 4.928 4.740 0.008 0.000 0.285 111 N C -0.014 175.324 175.510 -0.286 0.000 1.528 111 N CA -0.140 52.669 53.050 -0.401 0.000 0.892 111 N CB 0.300 38.381 38.487 -0.677 0.000 1.356 111 N HN 0.345 nan 8.380 nan 0.000 0.495 112 H N 0.722 119.732 119.070 -0.100 0.000 2.289 112 H HA -0.051 4.510 4.556 0.008 0.000 0.296 112 H C 1.616 176.946 175.328 0.004 0.000 1.091 112 H CA 1.537 57.563 56.048 -0.037 0.000 1.274 112 H CB 0.090 29.840 29.762 -0.020 0.000 1.364 112 H HN 0.160 nan 8.280 nan 0.000 0.490 113 S N 0.168 115.952 115.700 0.140 0.000 2.356 113 S HA -0.121 4.354 4.470 0.008 0.000 0.223 113 S C 2.422 177.099 174.600 0.129 0.000 1.032 113 S CA 1.145 59.411 58.200 0.111 0.000 1.005 113 S CB -0.575 62.668 63.200 0.073 0.000 0.867 113 S HN 0.220 nan 8.310 nan 0.000 0.449 114 V N 2.039 122.018 119.914 0.109 0.000 2.427 114 V HA -0.112 4.013 4.120 0.008 0.000 0.248 114 V C 1.820 178.040 176.094 0.209 0.000 1.051 114 V CA 1.434 63.833 62.300 0.165 0.000 1.048 114 V CB -0.465 31.451 31.823 0.155 0.000 0.666 114 V HN 0.473 nan 8.190 nan 0.000 0.456 115 I N -0.651 120.011 120.570 0.153 0.000 2.179 115 I HA -0.313 3.862 4.170 0.008 0.000 0.242 115 I C 2.542 178.757 176.117 0.163 0.000 1.088 115 I CA 2.524 63.942 61.300 0.197 0.000 1.357 115 I CB -0.301 37.801 38.000 0.169 0.000 1.051 115 I HN 0.351 nan 8.210 nan 0.000 0.409 116 M N -0.455 119.227 119.600 0.136 0.000 2.086 116 M HA -0.280 4.205 4.480 0.008 0.000 0.261 116 M C 2.472 178.806 176.300 0.056 0.000 1.067 116 M CA 1.955 57.304 55.300 0.082 0.000 1.116 116 M CB -0.282 32.365 32.600 0.079 0.000 1.348 116 M HN 0.213 nan 8.290 nan 0.000 0.407 117 Y N 1.152 121.462 120.300 0.017 0.000 2.089 117 Y HA -0.305 4.250 4.550 0.008 0.000 0.282 117 Y C 2.033 177.936 175.900 0.004 0.000 1.139 117 Y CA 2.239 60.337 58.100 -0.003 0.000 1.123 117 Y CB -0.446 38.023 38.460 0.015 0.000 0.980 117 Y HN 0.330 nan 8.280 nan 0.000 0.493 118 N N 0.595 119.364 118.700 0.116 0.000 2.120 118 N HA -0.183 4.562 4.740 0.008 0.000 0.188 118 N C 1.329 176.790 175.510 -0.082 0.000 1.024 118 N CA 1.608 54.673 53.050 0.025 0.000 0.852 118 N CB -0.605 37.984 38.487 0.170 0.000 1.003 118 N HN 0.440 nan 8.380 nan 0.000 0.424 119 N N -0.153 118.541 118.700 -0.011 0.000 2.216 119 N HA -0.030 4.715 4.740 0.008 0.000 0.183 119 N C 1.587 177.074 175.510 -0.038 0.000 1.017 119 N CA 0.913 53.962 53.050 -0.001 0.000 0.861 119 N CB -0.696 37.819 38.487 0.046 0.000 0.986 119 N HN 0.217 nan 8.380 nan 0.000 0.428 120 T N 1.700 116.185 114.554 -0.114 0.000 2.708 120 T HA -0.041 4.314 4.350 0.008 0.000 0.266 120 T C 1.910 176.495 174.700 -0.191 0.000 1.037 120 T CA 0.900 62.896 62.100 -0.173 0.000 1.146 120 T CB -0.055 68.597 68.868 -0.360 0.000 0.865 120 T HN 0.108 nan 8.240 nan 0.000 0.435 121 M N 0.651 120.059 119.600 -0.320 0.000 2.080 121 M HA 0.009 4.494 4.480 0.008 0.000 0.260 121 M C 2.366 178.598 176.300 -0.113 0.000 1.068 121 M CA 1.456 56.592 55.300 -0.274 0.000 1.109 121 M CB -1.261 31.086 32.600 -0.422 0.000 1.342 121 M HN 0.282 nan 8.290 nan 0.000 0.405 122 I N -0.347 120.161 120.570 -0.103 0.000 2.163 122 I HA -0.299 3.876 4.170 0.008 0.000 0.243 122 I C 2.543 178.665 176.117 0.008 0.000 1.085 122 I CA 1.191 62.456 61.300 -0.058 0.000 1.347 122 I CB -0.560 37.397 38.000 -0.072 0.000 1.044 122 I HN 0.235 nan 8.210 nan 0.000 0.408 123 S N 0.423 116.152 115.700 0.049 0.000 2.359 123 S HA -0.158 4.317 4.470 0.008 0.000 0.224 123 S C 1.864 176.435 174.600 -0.048 0.000 1.035 123 S CA 1.611 59.831 58.200 0.033 0.000 1.018 123 S CB -0.343 62.893 63.200 0.059 0.000 0.876 123 S HN 0.244 nan 8.310 nan 0.000 0.448 124 F N 2.181 122.008 119.950 -0.205 0.000 2.163 124 F HA 0.065 4.597 4.527 0.008 0.000 0.297 124 F C 2.343 178.021 175.800 -0.203 0.000 1.094 124 F CA 0.599 58.462 58.000 -0.228 0.000 1.290 124 F CB -0.654 38.243 39.000 -0.171 0.000 1.017 124 F HN 0.167 nan 8.300 nan 0.000 0.483 125 N N -0.348 118.376 118.700 0.041 0.000 2.244 125 N HA -0.127 4.618 4.740 0.008 0.000 0.183 125 N C 1.929 177.412 175.510 -0.045 0.000 1.016 125 N CA 0.948 53.990 53.050 -0.013 0.000 0.866 125 N CB -0.201 38.279 38.487 -0.011 0.000 0.980 125 N HN 0.178 nan 8.380 nan 0.000 0.430 126 M N 0.812 120.397 119.600 -0.026 0.000 2.086 126 M HA -0.053 4.432 4.480 0.008 0.000 0.261 126 M C 2.278 178.572 176.300 -0.010 0.000 1.067 126 M CA 0.876 56.202 55.300 0.043 0.000 1.116 126 M CB -0.808 31.882 32.600 0.150 0.000 1.348 126 M HN 0.099 nan 8.290 nan 0.000 0.407 127 I N -0.067 120.320 120.570 -0.304 0.000 2.353 127 I HA -0.261 3.914 4.170 0.008 0.000 0.248 127 I C 2.319 178.106 176.117 -0.550 0.000 1.119 127 I CA 1.334 62.161 61.300 -0.788 0.000 1.417 127 I CB -0.051 37.155 38.000 -1.323 0.000 1.078 127 I HN 0.233 nan 8.210 nan 0.000 0.421 128 E N 1.343 121.317 120.200 -0.377 0.000 2.106 128 E HA -0.179 4.176 4.350 0.008 0.000 0.192 128 E C 1.994 178.548 176.600 -0.077 0.000 0.984 128 E CA 1.649 57.978 56.400 -0.117 0.000 0.806 128 E CB -0.230 29.451 29.700 -0.033 0.000 0.750 128 E HN 0.495 nan 8.360 nan 0.000 0.458 129 A N 0.891 123.668 122.820 -0.072 0.000 1.902 129 A HA -0.034 4.291 4.320 0.008 0.000 0.217 129 A C 2.460 180.027 177.584 -0.028 0.000 1.181 129 A CA 2.058 54.072 52.037 -0.039 0.000 0.623 129 A CB -1.049 17.938 19.000 -0.021 0.000 0.818 129 A HN 0.395 nan 8.150 nan 0.000 0.443 130 A N -0.298 122.510 122.820 -0.020 0.000 1.902 130 A HA -0.191 4.134 4.320 0.008 0.000 0.217 130 A C 2.272 179.843 177.584 -0.021 0.000 1.181 130 A CA 1.771 53.821 52.037 0.021 0.000 0.623 130 A CB -0.545 18.515 19.000 0.099 0.000 0.818 130 A HN 0.555 nan 8.150 nan 0.000 0.443 131 R N -0.269 120.198 120.500 -0.054 0.000 2.080 131 R HA -0.128 4.217 4.340 0.008 0.000 0.236 131 R C 2.025 178.266 176.300 -0.097 0.000 1.137 131 R CA 1.966 58.026 56.100 -0.067 0.000 0.943 131 R CB -0.471 29.774 30.300 -0.091 0.000 0.846 131 R HN 0.542 nan 8.270 nan 0.000 0.431 132 I N 1.367 121.882 120.570 -0.092 0.000 2.194 132 I HA -0.297 3.878 4.170 0.008 0.000 0.246 132 I C 1.472 177.557 176.117 -0.054 0.000 1.093 132 I CA 1.264 62.515 61.300 -0.083 0.000 1.355 132 I CB -0.304 37.657 38.000 -0.066 0.000 1.046 132 I HN 0.228 nan 8.210 nan 0.000 0.413 133 N N 0.659 119.339 118.700 -0.035 0.000 2.398 133 N HA 0.060 4.805 4.740 0.008 0.000 0.188 133 N C 1.126 176.631 175.510 -0.009 0.000 1.122 133 N CA 0.944 53.982 53.050 -0.019 0.000 0.866 133 N CB 0.661 39.142 38.487 -0.011 0.000 0.970 133 N HN 0.455 nan 8.380 nan 0.000 0.462 134 G N 0.871 109.663 108.800 -0.012 0.000 2.160 134 G HA2 -0.278 3.687 3.960 0.008 0.000 0.244 134 G HA3 -0.278 3.687 3.960 0.008 0.000 0.244 134 G C -0.030 174.883 174.900 0.022 0.000 1.022 134 G CA -0.315 44.785 45.100 0.001 0.000 0.741 134 G HN 0.195 nan 8.290 nan 0.000 0.508 135 I N 0.338 120.927 120.570 0.031 0.000 2.710 135 I HA 0.153 4.328 4.170 0.008 0.000 0.286 135 I C 1.694 177.840 176.117 0.048 0.000 1.181 135 I CA 0.127 61.461 61.300 0.056 0.000 1.430 135 I CB 0.787 38.840 38.000 0.089 0.000 1.367 135 I HN 0.010 nan 8.210 nan 0.000 0.577 136 K N 4.806 125.236 120.400 0.049 0.000 2.166 136 K HA 0.125 4.450 4.320 0.008 0.000 0.201 136 K C 0.724 177.285 176.600 -0.065 0.000 1.052 136 K CA 0.749 57.048 56.287 0.020 0.000 0.969 136 K CB 0.070 32.611 32.500 0.068 0.000 0.761 136 K HN 0.492 nan 8.250 nan 0.000 0.459 137 R N -0.607 119.783 120.500 -0.183 0.000 2.604 137 R HA 0.301 4.646 4.340 0.008 0.000 0.281 137 R C -1.988 174.200 176.300 -0.186 0.000 1.020 137 R CA -0.529 55.387 56.100 -0.307 0.000 0.899 137 R CB 1.186 30.994 30.300 -0.822 0.000 1.205 137 R HN -0.083 nan 8.270 nan 0.000 0.450 138 F N 5.168 124.960 119.950 -0.264 0.000 2.671 138 F HA 0.405 4.937 4.527 0.009 0.000 0.332 138 F C -1.899 173.788 175.800 -0.189 0.000 1.189 138 F CA -0.852 57.013 58.000 -0.226 0.000 0.988 138 F CB 1.122 40.022 39.000 -0.167 0.000 1.258 138 F HN 0.484 nan 8.300 nan 0.000 0.471 139 F N 7.633 127.248 119.950 -0.559 0.000 2.404 139 F HA 0.496 5.028 4.527 0.009 0.000 0.339 139 F C -1.769 173.901 175.800 -0.217 0.000 1.105 139 F CA -0.657 57.145 58.000 -0.330 0.000 1.087 139 F CB 0.736 39.473 39.000 -0.438 0.000 1.143 139 F HN 0.458 nan 8.300 nan 0.000 0.491 140 Y N 5.372 124.980 120.300 -1.153 0.000 2.350 140 Y HA 0.658 5.213 4.550 0.008 0.000 0.338 140 Y C -0.798 174.347 175.900 -1.258 0.000 0.961 140 Y CA -1.666 55.920 58.100 -0.857 0.000 1.100 140 Y CB 1.337 39.595 38.460 -0.336 0.000 1.179 140 Y HN 0.797 nan 8.280 nan 0.000 0.454 141 A N 4.980 126.976 122.820 -1.375 0.000 2.437 141 A HA 0.473 4.798 4.320 0.008 0.000 0.303 141 A C 0.212 176.975 177.584 -1.368 0.000 1.324 141 A CA 0.182 51.503 52.037 -1.193 0.000 0.983 141 A CB -0.309 18.390 19.000 -0.502 0.000 1.142 141 A HN 0.719 nan 8.150 nan 0.000 0.541 142 S N 1.780 116.845 115.700 -1.058 0.000 2.647 142 S HA 0.793 5.268 4.470 0.008 0.000 0.284 142 S C 0.286 174.652 174.600 -0.390 0.000 1.134 142 S CA 0.104 57.933 58.200 -0.619 0.000 1.027 142 S CB 1.125 64.123 63.200 -0.336 0.000 1.180 142 S HN 1.257 nan 8.310 nan 0.000 0.521 143 S N -1.087 114.497 115.700 -0.193 0.000 2.541 143 S HA 0.610 5.085 4.470 0.008 0.000 0.271 143 S C 0.497 175.052 174.600 -0.075 0.000 1.133 143 S CA -0.007 58.175 58.200 -0.030 0.000 0.876 143 S CB 1.004 64.308 63.200 0.172 0.000 1.105 143 S HN 1.061 nan 8.310 nan 0.000 0.470 144 A N 1.675 124.420 122.820 -0.125 0.000 2.084 144 A HA -0.058 4.267 4.320 0.008 0.000 0.221 144 A C 2.083 179.703 177.584 0.061 0.000 1.161 144 A CA 1.915 53.876 52.037 -0.127 0.000 0.653 144 A CB -1.386 17.291 19.000 -0.538 0.000 0.802 144 A HN 0.916 nan 8.150 nan 0.000 0.457 145 C N -0.306 119.039 119.300 0.074 0.000 2.430 145 C HA -0.056 4.409 4.460 0.008 0.000 0.288 145 C C 2.415 177.411 174.990 0.010 0.000 1.448 145 C CA 0.764 59.851 59.018 0.115 0.000 1.784 145 C CB -1.866 26.053 27.740 0.299 0.000 1.776 145 C HN 0.825 nan 8.230 nan 0.000 0.547 146 I N -2.336 118.153 120.570 -0.135 0.000 2.614 146 I HA -0.023 4.152 4.170 0.008 0.000 0.258 146 I C 0.810 176.717 176.117 -0.350 0.000 1.189 146 I CA 0.899 62.023 61.300 -0.293 0.000 1.462 146 I CB -0.944 36.799 38.000 -0.429 0.000 1.092 146 I HN 0.156 nan 8.210 nan 0.000 0.442 147 Y N 2.609 122.812 120.300 -0.162 0.000 2.426 147 Y HA 0.346 4.901 4.550 0.008 0.000 0.344 147 Y C -1.957 173.785 175.900 -0.264 0.000 1.256 147 Y CA -2.417 55.562 58.100 -0.202 0.000 1.451 147 Y CB -0.640 37.738 38.460 -0.137 0.000 1.342 147 Y HN -0.026 nan 8.280 nan 0.000 0.600 148 P HA 0.018 nan 4.420 nan 0.000 0.275 148 P C 0.353 177.378 177.300 -0.458 0.000 1.227 148 P CA -0.102 62.691 63.100 -0.512 0.000 0.781 148 P CB 0.770 31.752 31.700 -1.198 0.000 0.906 149 E N 2.277 122.310 120.200 -0.280 0.000 2.153 149 E HA -0.193 4.162 4.350 0.008 0.000 0.194 149 E C 1.131 177.675 176.600 -0.094 0.000 0.988 149 E CA 1.080 57.409 56.400 -0.119 0.000 0.811 149 E CB -0.385 29.307 29.700 -0.012 0.000 0.746 149 E HN 0.526 nan 8.360 nan 0.000 0.466 150 F N -0.039 119.925 119.950 0.024 0.000 2.604 150 F HA 0.135 4.668 4.527 0.009 0.000 0.298 150 F C 1.474 177.287 175.800 0.021 0.000 1.131 150 F CA 0.296 58.309 58.000 0.021 0.000 1.457 150 F CB -0.117 38.894 39.000 0.020 0.000 1.095 150 F HN -0.178 nan 8.300 nan 0.000 0.574 151 K N 0.355 120.646 120.400 -0.181 0.000 2.444 151 K HA 0.107 4.432 4.320 0.008 0.000 0.193 151 K C 0.468 177.042 176.600 -0.043 0.000 1.024 151 K CA 0.306 56.553 56.287 -0.066 0.000 1.077 151 K CB -0.046 32.365 32.500 -0.148 0.000 0.833 151 K HN 0.466 nan 8.250 nan 0.000 0.517 152 Q N 0.377 120.157 119.800 -0.033 0.000 2.106 152 Q HA 0.232 4.577 4.340 0.008 0.000 0.273 152 Q C 0.739 176.746 176.000 0.011 0.000 0.853 152 Q CA -0.113 55.679 55.803 -0.018 0.000 1.118 152 Q CB 0.703 29.424 28.738 -0.029 0.000 1.240 152 Q HN 0.154 nan 8.270 nan 0.000 0.445 153 L N -0.203 121.038 121.223 0.030 0.000 2.529 153 L HA 0.149 4.494 4.340 0.008 0.000 0.223 153 L C 0.579 177.468 176.870 0.032 0.000 1.113 153 L CA 0.717 55.581 54.840 0.040 0.000 0.861 153 L CB 0.323 42.418 42.059 0.061 0.000 1.012 153 L HN 0.181 nan 8.230 nan 0.000 0.461 154 E N -0.707 119.508 120.200 0.026 0.000 2.370 154 E HA 0.255 4.610 4.350 0.008 0.000 0.259 154 E C 0.521 177.130 176.600 0.016 0.000 0.947 154 E CA 0.050 56.463 56.400 0.021 0.000 0.809 154 E CB 1.251 30.963 29.700 0.020 0.000 1.300 154 E HN -0.112 nan 8.360 nan 0.000 0.419 155 T N -3.298 111.264 114.554 0.014 0.000 3.086 155 T HA 0.111 4.466 4.350 0.008 0.000 0.250 155 T C 0.637 175.340 174.700 0.006 0.000 1.074 155 T CA 0.127 62.234 62.100 0.013 0.000 0.988 155 T CB -0.241 68.638 68.868 0.017 0.000 0.988 155 T HN 0.449 nan 8.240 nan 0.000 0.530 156 T N -0.742 113.814 114.554 0.004 0.000 2.883 156 T HA 0.523 4.878 4.350 0.008 0.000 0.296 156 T C -0.660 174.039 174.700 -0.001 0.000 1.117 156 T CA -0.928 61.172 62.100 -0.000 0.000 1.006 156 T CB 0.976 69.845 68.868 0.002 0.000 1.191 156 T HN 0.137 nan 8.240 nan 0.000 0.508 157 N N -0.658 118.038 118.700 -0.006 0.000 2.727 157 N HA -0.131 4.614 4.740 0.008 0.000 0.251 157 N C 0.311 175.814 175.510 -0.012 0.000 1.040 157 N CA 0.716 53.762 53.050 -0.007 0.000 0.712 157 N CB -1.421 37.068 38.487 0.002 0.000 0.912 157 N HN 0.963 nan 8.380 nan 0.000 0.545 158 V N -3.178 116.720 119.914 -0.026 0.000 3.111 158 V HA 0.333 4.458 4.120 0.008 0.000 0.343 158 V C 0.705 176.757 176.094 -0.068 0.000 1.417 158 V CA -0.029 62.248 62.300 -0.040 0.000 1.142 158 V CB 0.446 32.252 31.823 -0.029 0.000 1.114 158 V HN 0.361 nan 8.190 nan 0.000 0.520 159 S N 1.523 117.181 115.700 -0.069 0.000 2.562 159 S HA 0.658 5.133 4.470 0.008 0.000 0.281 159 S C -0.389 174.126 174.600 -0.142 0.000 1.333 159 S CA -0.251 57.891 58.200 -0.096 0.000 1.052 159 S CB 1.059 64.213 63.200 -0.076 0.000 0.884 159 S HN 0.484 nan 8.310 nan 0.000 0.506 160 L N 3.429 124.519 121.223 -0.220 0.000 2.295 160 L HA 0.447 4.792 4.340 0.008 0.000 0.281 160 L C 0.398 177.073 176.870 -0.326 0.000 1.018 160 L CA -0.678 53.898 54.840 -0.441 0.000 0.841 160 L CB 1.101 42.607 42.059 -0.921 0.000 1.218 160 L HN 0.802 nan 8.230 nan 0.000 0.424 161 K N 1.123 121.432 120.400 -0.152 0.000 2.087 161 K HA 0.368 4.693 4.320 0.008 0.000 0.255 161 K C 0.122 176.823 176.600 0.168 0.000 0.988 161 K CA -0.699 55.594 56.287 0.010 0.000 0.915 161 K CB 1.719 34.241 32.500 0.037 0.000 1.043 161 K HN 0.283 nan 8.250 nan 0.000 0.457 162 E N 0.560 120.911 120.200 0.252 0.000 2.153 162 E HA -0.185 4.170 4.350 0.008 0.000 0.194 162 E C 1.762 178.559 176.600 0.328 0.000 0.988 162 E CA 2.001 58.620 56.400 0.366 0.000 0.811 162 E CB -0.081 29.793 29.700 0.290 0.000 0.746 162 E HN 0.784 nan 8.360 nan 0.000 0.466 163 S N 0.537 116.386 115.700 0.249 0.000 2.507 163 S HA -0.120 4.355 4.470 0.008 0.000 0.235 163 S C 1.096 175.843 174.600 0.246 0.000 0.988 163 S CA 0.822 59.163 58.200 0.234 0.000 0.944 163 S CB -0.073 63.233 63.200 0.176 0.000 0.762 163 S HN 0.085 nan 8.310 nan 0.000 0.526 164 D N 2.209 122.760 120.400 0.251 0.000 2.350 164 D HA 0.144 4.789 4.640 0.008 0.000 0.216 164 D C 2.024 178.464 176.300 0.232 0.000 0.968 164 D CA 0.938 55.072 54.000 0.223 0.000 0.894 164 D CB -0.416 40.463 40.800 0.133 0.000 0.909 164 D HN 0.581 nan 8.370 nan 0.000 0.520 165 A N -0.154 122.794 122.820 0.213 0.000 1.978 165 A HA -0.114 4.211 4.320 0.008 0.000 0.220 165 A C 0.383 177.736 177.584 -0.386 0.000 1.170 165 A CA 0.860 52.786 52.037 -0.185 0.000 0.636 165 A CB -0.232 18.564 19.000 -0.340 0.000 0.810 165 A HN 0.212 nan 8.150 nan 0.000 0.448 166 W N -1.082 120.269 121.300 0.086 0.000 2.883 166 W HA 0.534 5.199 4.660 0.008 0.000 0.335 166 W C -2.596 173.997 176.519 0.122 0.000 1.083 166 W CA -2.335 55.061 57.345 0.085 0.000 1.233 166 W CB 0.597 30.089 29.460 0.054 0.000 1.412 166 W HN -0.099 nan 8.180 nan 0.000 0.490 167 P HA 0.238 nan 4.420 nan 0.000 0.266 167 P C -0.532 176.911 177.300 0.239 0.000 1.195 167 P CA 0.023 63.344 63.100 0.368 0.000 0.768 167 P CB 0.605 32.473 31.700 0.280 0.000 0.838 168 A N 2.021 124.902 122.820 0.101 0.000 2.312 168 A HA 0.545 4.870 4.320 0.008 0.000 0.328 168 A C 0.045 177.607 177.584 -0.037 0.000 1.158 168 A CA -0.271 51.642 52.037 -0.207 0.000 0.821 168 A CB 0.539 19.127 19.000 -0.688 0.000 1.170 168 A HN 0.613 nan 8.150 nan 0.000 0.490 169 E N 1.390 121.522 120.200 -0.112 0.000 3.653 169 E HA 0.177 4.532 4.350 0.008 0.000 0.275 169 E C -2.842 173.703 176.600 -0.092 0.000 1.139 169 E CA -1.220 55.163 56.400 -0.028 0.000 1.227 169 E CB 0.827 30.626 29.700 0.165 0.000 1.277 169 E HN 0.541 nan 8.360 nan 0.000 0.394 170 P HA -0.073 nan 4.420 nan 0.000 0.266 170 P C 0.394 177.678 177.300 -0.028 0.000 1.195 170 P CA 0.251 63.299 63.100 -0.086 0.000 0.768 170 P CB 1.129 32.770 31.700 -0.098 0.000 0.838 171 Q N 1.162 120.963 119.800 0.001 0.000 2.124 171 Q HA -0.111 4.234 4.340 0.008 0.000 0.202 171 Q C -0.031 176.003 176.000 0.057 0.000 0.977 171 Q CA 1.353 57.173 55.803 0.029 0.000 0.850 171 Q CB 0.228 28.991 28.738 0.042 0.000 0.901 171 Q HN 0.508 nan 8.270 nan 0.000 0.429 172 D N -2.249 118.215 120.400 0.107 0.000 2.419 172 D HA 0.257 4.902 4.640 0.008 0.000 0.234 172 D C 0.005 176.416 176.300 0.185 0.000 1.014 172 D CA 0.250 54.378 54.000 0.215 0.000 0.919 172 D CB 1.480 42.450 40.800 0.284 0.000 1.366 172 D HN 0.132 nan 8.370 nan 0.000 0.490 173 A N 0.966 123.952 122.820 0.276 0.000 1.940 173 A HA -0.217 4.108 4.320 0.008 0.000 0.219 173 A C 1.845 179.532 177.584 0.172 0.000 1.176 173 A CA 1.276 53.422 52.037 0.180 0.000 0.631 173 A CB -0.805 18.323 19.000 0.212 0.000 0.814 173 A HN 0.597 nan 8.150 nan 0.000 0.446 174 F N 1.111 121.117 119.950 0.094 0.000 2.091 174 F HA -0.116 4.416 4.527 0.008 0.000 0.299 174 F C 2.252 178.076 175.800 0.040 0.000 1.103 174 F CA 1.855 59.893 58.000 0.063 0.000 1.228 174 F CB -0.599 38.435 39.000 0.056 0.000 0.984 174 F HN 0.198 nan 8.300 nan 0.000 0.477 175 G N 0.061 108.939 108.800 0.130 0.000 2.421 175 G HA2 -0.217 3.748 3.960 0.008 0.000 0.217 175 G HA3 -0.217 3.748 3.960 0.008 0.000 0.217 175 G C 1.507 176.340 174.900 -0.112 0.000 1.143 175 G CA 0.765 45.850 45.100 -0.026 0.000 0.784 175 G HN 0.420 nan 8.290 nan 0.000 0.541 176 L N 0.676 121.862 121.223 -0.062 0.000 2.056 176 L HA 0.040 4.385 4.340 0.008 0.000 0.207 176 L C 2.526 179.361 176.870 -0.058 0.000 1.078 176 L CA 2.043 56.844 54.840 -0.066 0.000 0.749 176 L CB -0.411 41.629 42.059 -0.030 0.000 0.901 176 L HN 0.227 nan 8.230 nan 0.000 0.433 177 E N -0.088 120.068 120.200 -0.072 0.000 2.058 177 E HA -0.243 4.112 4.350 0.008 0.000 0.194 177 E C 2.010 178.577 176.600 -0.056 0.000 0.997 177 E CA 1.228 57.590 56.400 -0.062 0.000 0.801 177 E CB 0.048 29.696 29.700 -0.087 0.000 0.746 177 E HN 0.397 nan 8.360 nan 0.000 0.450 178 K N 0.608 120.911 120.400 -0.161 0.000 2.032 178 K HA -0.159 4.166 4.320 0.008 0.000 0.209 178 K C 2.302 178.903 176.600 0.001 0.000 1.048 178 K CA 0.617 56.855 56.287 -0.081 0.000 0.927 178 K CB -0.811 31.532 32.500 -0.262 0.000 0.712 178 K HN 0.174 nan 8.250 nan 0.000 0.441 179 L N 1.133 122.316 121.223 -0.067 0.000 2.046 179 L HA -0.095 4.250 4.340 0.008 0.000 0.208 179 L C 2.219 179.141 176.870 0.087 0.000 1.077 179 L CA 1.864 56.681 54.840 -0.039 0.000 0.747 179 L CB -0.835 41.118 42.059 -0.177 0.000 0.896 179 L HN 0.167 nan 8.230 nan 0.000 0.432 180 A N -1.913 120.960 122.820 0.087 0.000 1.933 180 A HA -0.202 4.123 4.320 0.008 0.000 0.218 180 A C 2.258 179.894 177.584 0.086 0.000 1.175 180 A CA 2.273 54.398 52.037 0.146 0.000 0.628 180 A CB -1.077 18.019 19.000 0.161 0.000 0.814 180 A HN 0.490 nan 8.150 nan 0.000 0.444 181 T N -0.107 114.449 114.554 0.004 0.000 2.904 181 T HA -0.077 4.278 4.350 0.008 0.000 0.267 181 T C 1.679 176.162 174.700 -0.361 0.000 1.059 181 T CA 1.333 63.267 62.100 -0.277 0.000 1.137 181 T CB -0.207 68.386 68.868 -0.459 0.000 0.879 181 T HN 0.641 nan 8.240 nan 0.000 0.467 182 E N 1.006 121.135 120.200 -0.118 0.000 2.058 182 E HA -0.173 4.182 4.350 0.008 0.000 0.194 182 E C 2.388 178.930 176.600 -0.096 0.000 0.997 182 E CA 0.951 57.316 56.400 -0.058 0.000 0.801 182 E CB -0.063 29.669 29.700 0.054 0.000 0.746 182 E HN 0.416 nan 8.360 nan 0.000 0.450 183 E N 0.748 120.932 120.200 -0.026 0.000 2.077 183 E HA -0.183 4.172 4.350 0.008 0.000 0.193 183 E C 2.231 178.794 176.600 -0.062 0.000 0.989 183 E CA 0.545 56.916 56.400 -0.049 0.000 0.800 183 E CB -0.349 29.398 29.700 0.078 0.000 0.746 183 E HN 0.157 nan 8.360 nan 0.000 0.452 184 L N 0.879 122.035 121.223 -0.111 0.000 1.989 184 L HA -0.204 4.141 4.340 0.008 0.000 0.211 184 L C 2.449 179.198 176.870 -0.202 0.000 1.071 184 L CA 1.762 56.484 54.840 -0.196 0.000 0.749 184 L CB -0.670 40.993 42.059 -0.659 0.000 0.890 184 L HN 0.107 nan 8.230 nan 0.000 0.431 185 C N -0.422 118.668 119.300 -0.349 0.000 2.413 185 C HA -0.168 4.297 4.460 0.008 0.000 0.276 185 C C 2.663 177.548 174.990 -0.176 0.000 1.248 185 C CA 1.131 59.954 59.018 -0.324 0.000 1.742 185 C CB -1.003 26.543 27.740 -0.324 0.000 2.017 185 C HN 0.522 nan 8.230 nan 0.000 0.481 186 K N -0.419 119.863 120.400 -0.196 0.000 2.057 186 K HA -0.125 4.200 4.320 0.008 0.000 0.207 186 K C 1.961 178.416 176.600 -0.241 0.000 1.049 186 K CA 1.143 57.290 56.287 -0.234 0.000 0.931 186 K CB -0.292 32.019 32.500 -0.315 0.000 0.714 186 K HN 0.629 nan 8.250 nan 0.000 0.440 187 H N -0.703 118.298 119.070 -0.115 0.000 2.389 187 H HA -0.100 4.461 4.556 0.008 0.000 0.299 187 H C 1.950 177.158 175.328 -0.200 0.000 1.081 187 H CA 1.354 57.310 56.048 -0.153 0.000 1.345 187 H CB -0.212 29.472 29.762 -0.130 0.000 1.393 187 H HN 0.219 nan 8.280 nan 0.000 0.520 188 Y N 1.230 121.449 120.300 -0.135 0.000 2.181 188 Y HA -0.192 4.363 4.550 0.008 0.000 0.288 188 Y C 2.648 178.467 175.900 -0.135 0.000 1.146 188 Y CA 1.405 59.448 58.100 -0.094 0.000 1.164 188 Y CB -0.533 37.889 38.460 -0.063 0.000 0.982 188 Y HN 0.267 nan 8.280 nan 0.000 0.515 189 N N -0.168 118.525 118.700 -0.011 0.000 2.120 189 N HA -0.190 4.555 4.740 0.008 0.000 0.188 189 N C 1.724 177.164 175.510 -0.117 0.000 1.024 189 N CA 1.179 54.196 53.050 -0.055 0.000 0.852 189 N CB -0.012 38.429 38.487 -0.077 0.000 1.003 189 N HN 0.265 nan 8.380 nan 0.000 0.424 190 K N 0.046 120.347 120.400 -0.166 0.000 2.057 190 K HA -0.098 4.227 4.320 0.008 0.000 0.206 190 K C 1.142 177.578 176.600 -0.273 0.000 1.050 190 K CA 1.367 57.542 56.287 -0.185 0.000 0.935 190 K CB 0.044 32.448 32.500 -0.160 0.000 0.715 190 K HN 0.238 nan 8.250 nan 0.000 0.439 191 D N -0.492 119.611 120.400 -0.495 0.000 2.162 191 D HA -0.058 4.587 4.640 0.008 0.000 0.203 191 D C 1.084 176.928 176.300 -0.760 0.000 0.967 191 D CA 1.120 54.627 54.000 -0.822 0.000 0.840 191 D CB 0.161 40.033 40.800 -1.545 0.000 0.972 191 D HN 0.140 nan 8.370 nan 0.000 0.482 192 F N -1.567 118.297 119.950 -0.144 0.000 2.817 192 F HA 0.357 4.889 4.527 0.009 0.000 0.333 192 F C 1.759 177.514 175.800 -0.075 0.000 1.085 192 F CA 0.037 57.962 58.000 -0.125 0.000 1.170 192 F CB 0.429 39.328 39.000 -0.169 0.000 1.066 192 F HN -0.006 nan 8.300 nan 0.000 0.564 193 G N 1.562 110.389 108.800 0.045 0.000 2.179 193 G HA2 -0.335 3.630 3.960 0.008 0.000 0.260 193 G HA3 -0.335 3.630 3.960 0.008 0.000 0.260 193 G C 0.355 175.280 174.900 0.043 0.000 0.977 193 G CA 0.172 45.290 45.100 0.029 0.000 0.641 193 G HN 0.417 nan 8.290 nan 0.000 0.533 194 I N 1.338 121.951 120.570 0.070 0.000 2.533 194 I HA 0.302 4.477 4.170 0.008 0.000 0.284 194 I C -0.050 176.075 176.117 0.014 0.000 1.109 194 I CA -0.509 60.819 61.300 0.045 0.000 1.412 194 I CB 0.406 38.439 38.000 0.055 0.000 1.396 194 I HN 0.011 nan 8.210 nan 0.000 0.543 195 E N 7.402 127.604 120.200 0.003 0.000 2.129 195 E HA 0.188 4.543 4.350 0.008 0.000 0.283 195 E C -0.914 175.688 176.600 0.004 0.000 1.080 195 E CA -0.165 56.232 56.400 -0.004 0.000 0.867 195 E CB 0.935 30.635 29.700 0.000 0.000 1.056 195 E HN 0.555 nan 8.360 nan 0.000 0.404 196 C N 3.971 123.270 119.300 -0.002 0.000 2.358 196 C HA 0.533 4.998 4.460 0.008 0.000 0.342 196 C C 0.320 175.329 174.990 0.032 0.000 1.234 196 C CA -0.833 58.200 59.018 0.025 0.000 1.969 196 C CB 0.531 28.245 27.740 -0.043 0.000 2.346 196 C HN 0.467 nan 8.230 nan 0.000 0.525 197 R N 2.564 123.108 120.500 0.074 0.000 2.574 197 R HA 0.652 4.997 4.340 0.008 0.000 0.288 197 R C -1.574 174.755 176.300 0.049 0.000 1.004 197 R CA -0.428 55.752 56.100 0.132 0.000 0.895 197 R CB 1.498 31.947 30.300 0.248 0.000 1.191 197 R HN 0.708 nan 8.270 nan 0.000 0.444 198 I N 1.104 121.708 120.570 0.056 0.000 2.468 198 I HA 0.379 4.554 4.170 0.008 0.000 0.284 198 I C 0.319 176.454 176.117 0.031 0.000 1.038 198 I CA -0.714 60.539 61.300 -0.079 0.000 1.083 198 I CB 2.424 40.422 38.000 -0.004 0.000 1.223 198 I HN 0.592 nan 8.210 nan 0.000 0.443 199 G N 5.299 114.055 108.800 -0.072 0.000 2.417 199 G HA2 0.562 4.527 3.960 0.008 0.000 0.320 199 G HA3 0.562 4.527 3.960 0.008 0.000 0.320 199 G C -0.489 174.338 174.900 -0.122 0.000 1.204 199 G CA -0.676 44.509 45.100 0.143 0.000 0.923 199 G HN 0.519 nan 8.290 nan 0.000 0.466 200 R N 2.187 122.730 120.500 0.072 0.000 2.235 200 R HA 0.216 4.561 4.340 0.008 0.000 0.338 200 R C -0.708 175.768 176.300 0.292 0.000 1.087 200 R CA -0.478 55.654 56.100 0.052 0.000 0.948 200 R CB 0.603 30.976 30.300 0.121 0.000 1.099 200 R HN 0.330 nan 8.270 nan 0.000 0.483 201 F N 2.356 122.396 119.950 0.151 0.000 2.443 201 F HA 0.122 4.654 4.527 0.008 0.000 0.353 201 F C 1.261 177.147 175.800 0.143 0.000 1.101 201 F CA -0.493 57.627 58.000 0.200 0.000 1.226 201 F CB 0.509 39.598 39.000 0.149 0.000 1.140 201 F HN 0.292 nan 8.300 nan 0.000 0.557 202 H N 3.195 122.458 119.070 0.322 0.000 2.661 202 H HA 0.069 4.630 4.556 0.008 0.000 0.290 202 H C 0.095 175.534 175.328 0.184 0.000 1.082 202 H CA -0.647 55.521 56.048 0.200 0.000 1.234 202 H CB 0.654 30.490 29.762 0.123 0.000 1.387 202 H HN 0.524 nan 8.280 nan 0.000 0.476 203 N N 3.159 122.019 118.700 0.267 0.000 2.664 203 N HA -0.192 4.553 4.740 0.008 0.000 0.296 203 N C -0.447 175.311 175.510 0.412 0.000 1.153 203 N CA 0.176 53.414 53.050 0.314 0.000 0.765 203 N CB -0.450 38.209 38.487 0.287 0.000 0.962 203 N HN 0.483 nan 8.380 nan 0.000 0.564 204 I N 3.774 124.528 120.570 0.306 0.000 2.441 204 I HA 0.151 4.326 4.170 0.008 0.000 0.287 204 I C 0.742 177.096 176.117 0.394 0.000 1.049 204 I CA -0.225 61.204 61.300 0.214 0.000 1.381 204 I CB -0.176 37.778 38.000 -0.076 0.000 1.409 204 I HN 0.294 nan 8.210 nan 0.000 0.523 205 Y N 3.108 123.530 120.300 0.203 0.000 2.609 205 Y HA 0.935 5.490 4.550 0.009 0.000 0.342 205 Y C -0.063 175.875 175.900 0.065 0.000 1.058 205 Y CA -1.065 57.107 58.100 0.120 0.000 1.055 205 Y CB 1.780 40.275 38.460 0.059 0.000 1.292 205 Y HN 0.885 nan 8.280 nan 0.000 0.476 206 G N 0.274 109.029 108.800 -0.076 0.000 2.369 206 G HA2 0.315 4.280 3.960 0.008 0.000 0.293 206 G HA3 0.315 4.280 3.960 0.008 0.000 0.293 206 G C -3.513 171.162 174.900 -0.376 0.000 1.301 206 G CA -1.274 43.687 45.100 -0.232 0.000 0.913 206 G HN 0.528 nan 8.290 nan 0.000 0.540 207 P HA 0.428 nan 4.420 nan 0.000 0.265 207 P C 0.204 176.792 177.300 -1.187 0.000 1.187 207 P CA 0.682 63.011 63.100 -1.285 0.000 0.766 207 P CB -0.032 30.953 31.700 -1.193 0.000 0.820 208 F N -0.922 117.855 119.950 -1.956 0.000 2.502 208 F HA -0.162 4.370 4.527 0.008 0.000 0.480 208 F C 1.207 176.724 175.800 -0.472 0.000 0.543 208 F CA 0.979 58.406 58.000 -0.955 0.000 1.350 208 F CB -2.615 36.241 39.000 -0.240 0.000 1.999 208 F HN 0.437 nan 8.300 nan 0.000 0.267 209 G N 1.298 109.649 108.800 -0.749 0.000 2.441 209 G HA2 0.373 4.338 3.960 0.008 0.000 0.243 209 G HA3 0.373 4.338 3.960 0.008 0.000 0.243 209 G C 0.306 175.141 174.900 -0.107 0.000 1.281 209 G CA 0.426 44.952 45.100 -0.958 0.000 0.854 209 G HN 0.184 nan 8.290 nan 0.000 0.560 210 T N 2.662 117.181 114.554 -0.058 0.000 2.905 210 T HA 0.014 4.369 4.350 0.008 0.000 0.299 210 T C 0.855 175.610 174.700 0.093 0.000 1.024 210 T CA 0.777 62.897 62.100 0.034 0.000 1.151 210 T CB 0.271 69.118 68.868 -0.036 0.000 0.987 210 T HN 0.761 nan 8.240 nan 0.000 0.535 211 W N 3.136 124.432 121.300 -0.007 0.000 2.324 211 W HA 0.328 4.992 4.660 0.007 0.000 0.316 211 W C -0.114 176.316 176.519 -0.149 0.000 0.927 211 W CA -0.757 56.554 57.345 -0.056 0.000 1.438 211 W CB 0.004 29.462 29.460 -0.004 0.000 1.085 211 W HN 0.673 nan 8.180 nan 0.000 0.532 212 K N -0.892 119.108 120.400 -0.667 0.000 2.578 212 K HA 0.647 4.972 4.320 0.008 0.000 0.287 212 K C 0.539 176.876 176.600 -0.438 0.000 1.010 212 K CA -0.391 55.514 56.287 -0.637 0.000 0.889 212 K CB 1.476 33.276 32.500 -1.168 0.000 1.514 212 K HN -0.028 nan 8.250 nan 0.000 0.424 213 G N -1.026 107.600 108.800 -0.291 0.000 2.213 213 G HA2 0.020 3.985 3.960 0.008 0.000 0.226 213 G HA3 0.020 3.985 3.960 0.008 0.000 0.226 213 G C 0.814 175.663 174.900 -0.084 0.000 0.992 213 G CA 0.455 45.447 45.100 -0.180 0.000 0.632 213 G HN 1.826 nan 8.290 nan 0.000 0.511 214 G N -0.876 107.890 108.800 -0.057 0.000 2.428 214 G HA2 -0.167 3.798 3.960 0.008 0.000 0.199 214 G HA3 -0.167 3.798 3.960 0.008 0.000 0.199 214 G C 0.830 175.765 174.900 0.058 0.000 1.005 214 G CA 0.770 45.894 45.100 0.040 0.000 0.671 214 G HN 0.836 nan 8.290 nan 0.000 0.485 215 R N 1.251 121.728 120.500 -0.038 0.000 2.317 215 R HA 0.185 4.530 4.340 0.008 0.000 0.208 215 R C 0.953 177.243 176.300 -0.017 0.000 0.914 215 R CA 0.513 56.578 56.100 -0.059 0.000 1.060 215 R CB 0.089 30.256 30.300 -0.221 0.000 1.015 215 R HN 0.657 nan 8.270 nan 0.000 0.498 216 E N 2.192 122.377 120.200 -0.024 0.000 2.408 216 E HA 0.029 4.384 4.350 0.008 0.000 0.259 216 E C -0.633 175.982 176.600 0.024 0.000 1.110 216 E CA 0.275 56.668 56.400 -0.011 0.000 0.929 216 E CB 0.892 30.576 29.700 -0.027 0.000 0.971 216 E HN -0.035 nan 8.360 nan 0.000 0.438 217 K N 0.303 120.717 120.400 0.023 0.000 2.240 217 K HA 0.480 4.805 4.320 0.008 0.000 0.237 217 K C 1.075 177.639 176.600 -0.061 0.000 1.027 217 K CA -0.266 56.041 56.287 0.033 0.000 0.937 217 K CB 0.930 33.483 32.500 0.088 0.000 1.171 217 K HN 0.589 nan 8.250 nan 0.000 0.479 218 A N 1.309 124.053 122.820 -0.127 0.000 1.902 218 A HA -0.061 4.264 4.320 0.008 0.000 0.217 218 A C -0.824 176.389 177.584 -0.618 0.000 1.181 218 A CA 1.393 53.168 52.037 -0.436 0.000 0.623 218 A CB -1.405 17.262 19.000 -0.555 0.000 0.818 218 A HN 0.508 nan 8.150 nan 0.000 0.443 219 P HA -0.171 nan 4.420 nan 0.000 0.214 219 P C 1.815 179.013 177.300 -0.170 0.000 1.163 219 P CA 2.179 64.948 63.100 -0.551 0.000 0.889 219 P CB -0.146 31.161 31.700 -0.655 0.000 0.790 220 A N -0.197 122.584 122.820 -0.064 0.000 1.902 220 A HA -0.111 4.214 4.320 0.008 0.000 0.217 220 A C 2.339 179.980 177.584 0.095 0.000 1.181 220 A CA 2.156 54.234 52.037 0.068 0.000 0.623 220 A CB -1.667 17.412 19.000 0.131 0.000 0.818 220 A HN 0.185 nan 8.150 nan 0.000 0.443 221 A N -0.963 121.885 122.820 0.047 0.000 1.908 221 A HA -0.034 4.291 4.320 0.008 0.000 0.218 221 A C 1.923 179.631 177.584 0.206 0.000 1.181 221 A CA 1.695 53.773 52.037 0.068 0.000 0.627 221 A CB -0.711 18.277 19.000 -0.021 0.000 0.818 221 A HN 0.436 nan 8.150 nan 0.000 0.445 222 F N -0.180 119.759 119.950 -0.019 0.000 2.146 222 F HA -0.137 4.395 4.527 0.008 0.000 0.298 222 F C 2.770 178.690 175.800 0.200 0.000 1.096 222 F CA 0.151 58.247 58.000 0.159 0.000 1.275 222 F CB -1.449 37.652 39.000 0.168 0.000 1.008 222 F HN 0.261 nan 8.300 nan 0.000 0.480 223 C N -0.150 119.331 119.300 0.302 0.000 2.413 223 C HA -0.188 4.277 4.460 0.008 0.000 0.276 223 C C 2.953 177.950 174.990 0.011 0.000 1.236 223 C CA 1.053 60.184 59.018 0.188 0.000 1.735 223 C CB -1.072 26.714 27.740 0.077 0.000 2.031 223 C HN 0.412 nan 8.230 nan 0.000 0.474 224 R N 1.121 121.636 120.500 0.025 0.000 2.070 224 R HA -0.155 4.190 4.340 0.008 0.000 0.233 224 R C 2.222 178.541 176.300 0.031 0.000 1.137 224 R CA 1.642 57.747 56.100 0.010 0.000 0.945 224 R CB -0.252 30.115 30.300 0.110 0.000 0.845 224 R HN 0.526 nan 8.270 nan 0.000 0.430 225 K N -0.166 120.236 120.400 0.005 0.000 2.097 225 K HA -0.091 4.234 4.320 0.008 0.000 0.206 225 K C 2.068 178.692 176.600 0.039 0.000 1.049 225 K CA 1.298 57.511 56.287 -0.123 0.000 0.933 225 K CB -0.139 32.025 32.500 -0.560 0.000 0.717 225 K HN 0.236 nan 8.250 nan 0.000 0.442 226 A N 1.395 124.374 122.820 0.266 0.000 1.940 226 A HA -0.229 4.096 4.320 0.008 0.000 0.219 226 A C 1.861 179.552 177.584 0.178 0.000 1.176 226 A CA 1.432 53.666 52.037 0.329 0.000 0.631 226 A CB -0.331 18.895 19.000 0.376 0.000 0.814 226 A HN 0.345 nan 8.150 nan 0.000 0.446 227 Q N -1.235 118.609 119.800 0.074 0.000 2.424 227 Q HA 0.000 4.345 4.340 0.008 0.000 0.204 227 Q C 1.311 177.325 176.000 0.024 0.000 0.933 227 Q CA 1.251 57.059 55.803 0.008 0.000 0.929 227 Q CB 0.187 28.831 28.738 -0.157 0.000 1.037 227 Q HN 0.826 nan 8.270 nan 0.000 0.511 228 T N -4.410 110.170 114.554 0.042 0.000 3.058 228 T HA 0.250 4.605 4.350 0.008 0.000 0.278 228 T C 0.541 175.252 174.700 0.019 0.000 0.974 228 T CA -0.422 61.703 62.100 0.041 0.000 0.893 228 T CB 0.566 69.498 68.868 0.106 0.000 1.138 228 T HN -0.161 nan 8.240 nan 0.000 0.529 229 S N 2.206 117.916 115.700 0.016 0.000 2.601 229 S HA 0.438 4.913 4.470 0.008 0.000 0.271 229 S C 1.521 176.126 174.600 0.007 0.000 1.305 229 S CA -0.098 58.099 58.200 -0.005 0.000 1.022 229 S CB 1.561 64.759 63.200 -0.003 0.000 0.940 229 S HN 0.631 nan 8.310 nan 0.000 0.525 230 T N -0.859 113.692 114.554 -0.005 0.000 2.988 230 T HA 0.115 4.470 4.350 0.008 0.000 0.240 230 T C 0.369 175.067 174.700 -0.004 0.000 1.014 230 T CA 0.426 62.523 62.100 -0.005 0.000 1.155 230 T CB -0.163 68.697 68.868 -0.014 0.000 0.872 230 T HN 0.452 nan 8.240 nan 0.000 0.440 231 D N 1.267 121.660 120.400 -0.011 0.000 2.473 231 D HA 0.222 4.867 4.640 0.008 0.000 0.230 231 D C 0.853 177.144 176.300 -0.014 0.000 1.097 231 D CA 0.141 54.130 54.000 -0.018 0.000 0.861 231 D CB 0.981 41.760 40.800 -0.035 0.000 1.114 231 D HN 0.599 nan 8.370 nan 0.000 0.500 232 R N -0.681 119.817 120.500 -0.003 0.000 2.690 232 R HA 0.369 4.714 4.340 0.008 0.000 0.269 232 R C -1.707 174.628 176.300 0.059 0.000 1.037 232 R CA -0.804 55.310 56.100 0.022 0.000 0.877 232 R CB 0.575 30.868 30.300 -0.013 0.000 1.255 232 R HN -0.157 nan 8.270 nan 0.000 0.467 233 F N 2.153 122.048 119.950 -0.090 0.000 2.361 233 F HA 0.344 4.876 4.527 0.008 0.000 0.364 233 F C -0.227 175.470 175.800 -0.172 0.000 1.120 233 F CA -0.456 57.457 58.000 -0.146 0.000 1.102 233 F CB 1.197 40.080 39.000 -0.196 0.000 1.183 233 F HN 0.474 nan 8.300 nan 0.000 0.476 234 E N 7.285 127.240 120.200 -0.408 0.000 2.313 234 E HA 0.249 4.604 4.350 0.008 0.000 0.276 234 E C -0.557 175.773 176.600 -0.451 0.000 1.031 234 E CA -0.322 55.910 56.400 -0.280 0.000 0.857 234 E CB 1.661 31.238 29.700 -0.204 0.000 1.040 234 E HN 0.664 nan 8.360 nan 0.000 0.408 235 M N 3.268 122.721 119.600 -0.244 0.000 2.378 235 M HA 0.254 4.739 4.480 0.008 0.000 0.289 235 M C -1.741 174.631 176.300 0.120 0.000 1.136 235 M CA -0.777 54.441 55.300 -0.137 0.000 0.917 235 M CB 1.401 33.977 32.600 -0.039 0.000 1.669 235 M HN 0.461 nan 8.290 nan 0.000 0.461 236 W N 3.591 124.953 121.300 0.104 0.000 2.253 236 W HA 0.536 5.201 4.660 0.008 0.000 0.322 236 W C 0.792 177.404 176.519 0.155 0.000 1.342 236 W CA 0.841 58.249 57.345 0.106 0.000 1.218 236 W CB -0.564 28.959 29.460 0.104 0.000 1.205 236 W HN 0.953 nan 8.180 nan 0.000 0.551 237 G N 3.258 112.260 108.800 0.337 0.000 2.796 237 G HA2 -0.267 3.698 3.960 0.008 0.000 0.571 237 G HA3 -0.267 3.698 3.960 0.008 0.000 0.571 237 G C 0.335 175.370 174.900 0.224 0.000 1.370 237 G CA -0.034 45.206 45.100 0.232 0.000 0.856 237 G HN 0.553 nan 8.290 nan 0.000 0.538 238 D N -0.489 119.947 120.400 0.060 0.000 2.363 238 D HA 0.325 4.970 4.640 0.008 0.000 0.220 238 D C 1.984 178.134 176.300 -0.250 0.000 0.994 238 D CA 1.504 55.376 54.000 -0.213 0.000 0.890 238 D CB -0.442 40.259 40.800 -0.166 0.000 0.906 238 D HN 2.289 nan 8.370 nan 0.000 0.530 239 G N 0.170 109.037 108.800 0.112 0.000 2.179 239 G HA2 -0.316 3.649 3.960 0.008 0.000 0.260 239 G HA3 -0.316 3.649 3.960 0.008 0.000 0.260 239 G C 0.940 175.916 174.900 0.126 0.000 0.977 239 G CA 0.468 45.698 45.100 0.216 0.000 0.641 239 G HN 0.440 nan 8.290 nan 0.000 0.533 240 L N 1.370 122.627 121.223 0.056 0.000 2.446 240 L HA 0.145 4.490 4.340 0.008 0.000 0.219 240 L C 1.965 178.873 176.870 0.063 0.000 1.116 240 L CA 0.568 55.435 54.840 0.045 0.000 0.844 240 L CB -0.215 41.850 42.059 0.010 0.000 0.970 240 L HN 0.611 nan 8.230 nan 0.000 0.457 241 Q N 2.119 121.970 119.800 0.084 0.000 2.349 241 Q HA 0.052 4.397 4.340 0.008 0.000 0.287 241 Q C -0.254 175.797 176.000 0.085 0.000 1.044 241 Q CA 0.397 56.250 55.803 0.083 0.000 0.918 241 Q CB 0.492 29.291 28.738 0.103 0.000 1.242 241 Q HN 0.176 nan 8.270 nan 0.000 0.405 242 T N 0.875 115.459 114.554 0.049 0.000 2.912 242 T HA 0.881 5.236 4.350 0.008 0.000 0.288 242 T C -0.278 174.401 174.700 -0.034 0.000 1.030 242 T CA -1.071 61.044 62.100 0.025 0.000 1.020 242 T CB 2.065 70.938 68.868 0.009 0.000 1.056 242 T HN 0.597 nan 8.240 nan 0.000 0.480 243 R N 0.508 120.939 120.500 -0.115 0.000 2.734 243 R HA 0.699 5.044 4.340 0.008 0.000 0.271 243 R C -0.874 175.173 176.300 -0.423 0.000 1.021 243 R CA -0.769 55.128 56.100 -0.340 0.000 0.893 243 R CB 1.797 31.701 30.300 -0.662 0.000 1.244 243 R HN 1.000 nan 8.270 nan 0.000 0.464 244 S N 0.083 115.501 115.700 -0.470 0.000 2.607 244 S HA 0.849 5.324 4.470 0.008 0.000 0.303 244 S C -0.788 173.452 174.600 -0.599 0.000 1.086 244 S CA -0.592 57.382 58.200 -0.378 0.000 0.995 244 S CB 1.218 64.340 63.200 -0.131 0.000 1.084 244 S HN 0.325 nan 8.310 nan 0.000 0.507 245 F N -0.065 119.958 119.950 0.120 0.000 2.565 245 F HA 0.560 5.092 4.527 0.008 0.000 0.313 245 F C 0.087 176.124 175.800 0.394 0.000 1.091 245 F CA -0.599 57.534 58.000 0.222 0.000 0.915 245 F CB 2.644 41.654 39.000 0.018 0.000 1.208 245 F HN 0.557 nan 8.300 nan 0.000 0.453 246 T N 2.982 117.891 114.554 0.591 0.000 2.786 246 T HA 0.329 4.684 4.350 0.008 0.000 0.283 246 T C -0.862 173.844 174.700 0.010 0.000 0.992 246 T CA -0.431 61.851 62.100 0.304 0.000 0.954 246 T CB 0.706 69.673 68.868 0.166 0.000 0.934 246 T HN 0.347 nan 8.240 nan 0.000 0.440 247 F N 3.717 123.481 119.950 -0.309 0.000 2.518 247 F HA 0.241 4.773 4.527 0.008 0.000 0.359 247 F C 1.430 176.963 175.800 -0.445 0.000 1.118 247 F CA -1.217 56.344 58.000 -0.731 0.000 1.287 247 F CB 0.405 39.124 39.000 -0.469 0.000 1.132 247 F HN 0.536 nan 8.300 nan 0.000 0.587 248 I N 3.488 123.273 120.570 -1.308 0.000 2.194 248 I HA -0.312 3.863 4.170 0.008 0.000 0.246 248 I C 1.721 177.366 176.117 -0.787 0.000 1.093 248 I CA 1.869 62.523 61.300 -1.077 0.000 1.355 248 I CB -0.611 36.596 38.000 -1.322 0.000 1.046 248 I HN 0.688 nan 8.210 nan 0.000 0.413 249 D N 0.416 120.396 120.400 -0.699 0.000 2.144 249 D HA -0.172 4.473 4.640 0.008 0.000 0.199 249 D C 2.155 178.465 176.300 0.016 0.000 0.984 249 D CA 1.326 55.230 54.000 -0.160 0.000 0.834 249 D CB -0.235 40.691 40.800 0.210 0.000 0.955 249 D HN 0.555 nan 8.370 nan 0.000 0.465 250 E N -0.170 120.111 120.200 0.135 0.000 2.107 250 E HA -0.111 4.244 4.350 0.008 0.000 0.191 250 E C 2.132 178.839 176.600 0.178 0.000 0.982 250 E CA 0.369 56.935 56.400 0.277 0.000 0.809 250 E CB -0.158 29.739 29.700 0.330 0.000 0.756 250 E HN 0.271 nan 8.360 nan 0.000 0.459 251 C N 0.803 120.063 119.300 -0.067 0.000 2.413 251 C HA -0.148 4.317 4.460 0.008 0.000 0.276 251 C C 2.712 177.570 174.990 -0.221 0.000 1.236 251 C CA 0.864 59.758 59.018 -0.206 0.000 1.735 251 C CB -0.845 26.589 27.740 -0.511 0.000 2.031 251 C HN 0.186 nan 8.230 nan 0.000 0.474 252 V N 0.778 120.525 119.914 -0.279 0.000 2.287 252 V HA -0.184 3.941 4.120 0.008 0.000 0.248 252 V C 2.570 178.530 176.094 -0.223 0.000 1.053 252 V CA 2.536 64.672 62.300 -0.273 0.000 1.027 252 V CB -0.971 30.697 31.823 -0.259 0.000 0.646 252 V HN 0.622 nan 8.190 nan 0.000 0.447 253 E N 0.926 121.028 120.200 -0.163 0.000 2.085 253 E HA -0.150 4.205 4.350 0.008 0.000 0.194 253 E C 2.192 178.499 176.600 -0.488 0.000 0.994 253 E CA 1.687 57.927 56.400 -0.268 0.000 0.801 253 E CB -0.841 28.748 29.700 -0.185 0.000 0.743 253 E HN 0.494 nan 8.360 nan 0.000 0.453 254 G N -0.192 108.388 108.800 -0.366 0.000 2.408 254 G HA2 -0.203 3.762 3.960 0.008 0.000 0.217 254 G HA3 -0.203 3.762 3.960 0.008 0.000 0.217 254 G C 1.737 176.586 174.900 -0.084 0.000 1.150 254 G CA 0.909 45.846 45.100 -0.272 0.000 0.776 254 G HN 0.254 nan 8.290 nan 0.000 0.542 255 V N 1.005 120.861 119.914 -0.098 0.000 2.287 255 V HA -0.169 3.956 4.120 0.008 0.000 0.248 255 V C 2.921 178.916 176.094 -0.165 0.000 1.053 255 V CA 1.603 63.769 62.300 -0.223 0.000 1.027 255 V CB -0.433 31.117 31.823 -0.456 0.000 0.646 255 V HN 0.349 nan 8.190 nan 0.000 0.447 256 L N -0.819 120.302 121.223 -0.169 0.000 2.027 256 L HA -0.140 4.205 4.340 0.008 0.000 0.206 256 L C 2.777 179.738 176.870 0.152 0.000 1.074 256 L CA 1.594 56.431 54.840 -0.006 0.000 0.745 256 L CB -0.606 41.420 42.059 -0.054 0.000 0.898 256 L HN 0.211 nan 8.230 nan 0.000 0.433 257 R N -0.305 120.161 120.500 -0.056 0.000 2.096 257 R HA -0.182 4.163 4.340 0.008 0.000 0.235 257 R C 2.199 178.544 176.300 0.076 0.000 1.127 257 R CA 1.201 57.267 56.100 -0.056 0.000 0.968 257 R CB -0.440 29.677 30.300 -0.305 0.000 0.861 257 R HN 0.177 nan 8.270 nan 0.000 0.440 258 L N 0.534 121.821 121.223 0.107 0.000 2.027 258 L HA -0.114 4.231 4.340 0.008 0.000 0.206 258 L C 1.902 178.933 176.870 0.268 0.000 1.074 258 L CA 1.963 56.932 54.840 0.214 0.000 0.745 258 L CB -0.648 41.577 42.059 0.277 0.000 0.898 258 L HN 0.053 nan 8.230 nan 0.000 0.433 259 T N 0.411 115.140 114.554 0.292 0.000 2.788 259 T HA -0.192 4.163 4.350 0.008 0.000 0.268 259 T C 1.624 176.567 174.700 0.404 0.000 1.044 259 T CA 1.714 64.021 62.100 0.345 0.000 1.139 259 T CB -0.266 68.786 68.868 0.307 0.000 0.867 259 T HN 0.550 nan 8.240 nan 0.000 0.454 260 K N 2.083 122.762 120.400 0.465 0.000 2.418 260 K HA 0.103 4.428 4.320 0.008 0.000 0.195 260 K C 1.328 178.059 176.600 0.219 0.000 1.035 260 K CA 0.214 56.730 56.287 0.381 0.000 1.003 260 K CB -0.070 32.569 32.500 0.232 0.000 0.793 260 K HN 0.372 nan 8.250 nan 0.000 0.494 261 S N 0.801 116.623 115.700 0.204 0.000 2.626 261 S HA 0.040 4.515 4.470 0.008 0.000 0.257 261 S C 0.284 174.986 174.600 0.170 0.000 1.288 261 S CA -0.373 57.927 58.200 0.166 0.000 0.980 261 S CB 0.739 64.055 63.200 0.192 0.000 0.975 261 S HN 0.175 nan 8.310 nan 0.000 0.577 262 D N -0.369 120.128 120.400 0.162 0.000 2.388 262 D HA 0.253 4.898 4.640 0.008 0.000 0.221 262 D C -0.875 175.528 176.300 0.171 0.000 1.133 262 D CA 0.083 54.167 54.000 0.139 0.000 0.831 262 D CB -0.190 40.673 40.800 0.104 0.000 0.962 262 D HN 0.430 nan 8.370 nan 0.000 0.502 263 F N 1.314 121.308 119.950 0.075 0.000 2.405 263 F HA 0.258 4.789 4.527 0.008 0.000 0.355 263 F C 1.278 177.122 175.800 0.073 0.000 1.121 263 F CA -0.557 57.486 58.000 0.072 0.000 1.112 263 F CB 0.759 39.811 39.000 0.087 0.000 1.126 263 F HN -0.317 nan 8.300 nan 0.000 0.481 264 R N 2.551 122.741 120.500 -0.518 0.000 2.362 264 R HA 0.147 4.492 4.340 0.008 0.000 0.227 264 R C -0.174 175.912 176.300 -0.356 0.000 0.905 264 R CA -0.015 55.896 56.100 -0.315 0.000 1.067 264 R CB 0.345 30.501 30.300 -0.240 0.000 1.078 264 R HN 0.516 nan 8.270 nan 0.000 0.516 265 E N 0.979 120.801 120.200 -0.629 0.000 2.232 265 E HA 0.306 4.661 4.350 0.008 0.000 0.265 265 E C -2.504 174.135 176.600 0.064 0.000 1.001 265 E CA -2.626 53.612 56.400 -0.270 0.000 0.870 265 E CB 0.563 30.092 29.700 -0.285 0.000 1.175 265 E HN -0.192 nan 8.360 nan 0.000 0.407 266 P HA 0.061 nan 4.420 nan 0.000 0.268 266 P C -0.764 176.709 177.300 0.289 0.000 1.205 266 P CA 0.084 63.287 63.100 0.171 0.000 0.771 266 P CB 0.532 32.300 31.700 0.113 0.000 0.858 267 V N 3.413 123.498 119.914 0.284 0.000 2.686 267 V HA 0.252 4.377 4.120 0.008 0.000 0.306 267 V C -0.030 176.240 176.094 0.293 0.000 1.065 267 V CA -0.935 61.544 62.300 0.297 0.000 0.894 267 V CB 1.933 33.937 31.823 0.301 0.000 1.004 267 V HN 0.447 nan 8.190 nan 0.000 0.424 268 N N 3.810 122.691 118.700 0.301 0.000 2.412 268 N HA 0.247 4.992 4.740 0.008 0.000 0.258 268 N C -0.581 175.124 175.510 0.326 0.000 1.236 268 N CA 0.414 53.675 53.050 0.352 0.000 0.882 268 N CB 0.899 39.534 38.487 0.247 0.000 1.066 268 N HN 0.558 nan 8.380 nan 0.000 0.465 269 I N 1.451 122.280 120.570 0.432 0.000 2.428 269 I HA 0.425 4.600 4.170 0.008 0.000 0.279 269 I C 0.530 176.865 176.117 0.362 0.000 1.040 269 I CA -0.469 61.081 61.300 0.418 0.000 1.171 269 I CB 1.336 39.662 38.000 0.544 0.000 1.312 269 I HN 0.413 nan 8.210 nan 0.000 0.470 270 G N 2.833 111.727 108.800 0.156 0.000 2.702 270 G HA2 0.313 4.278 3.960 0.008 0.000 0.296 270 G HA3 0.313 4.278 3.960 0.008 0.000 0.296 270 G C -1.204 173.665 174.900 -0.052 0.000 1.463 270 G CA -0.496 44.626 45.100 0.038 0.000 0.890 270 G HN 0.341 nan 8.290 nan 0.000 0.534 271 S N -0.559 115.141 115.700 0.000 0.000 2.568 271 S HA 0.262 4.737 4.470 0.008 0.000 0.282 271 S C 0.861 175.406 174.600 -0.092 0.000 1.338 271 S CA 0.603 58.790 58.200 -0.022 0.000 1.045 271 S CB 0.710 63.950 63.200 0.067 0.000 0.873 271 S HN 0.720 nan 8.310 nan 0.000 0.516 272 D N 1.977 122.323 120.400 -0.089 0.000 2.424 272 D HA 0.093 4.738 4.640 0.008 0.000 0.220 272 D C 0.129 176.393 176.300 -0.059 0.000 1.150 272 D CA -0.214 53.728 54.000 -0.096 0.000 0.831 272 D CB -0.172 40.567 40.800 -0.101 0.000 0.981 272 D HN 0.634 nan 8.370 nan 0.000 0.500 273 E N 1.062 121.242 120.200 -0.033 0.000 1.963 273 E HA 0.143 4.498 4.350 0.008 0.000 0.274 273 E C -0.626 175.969 176.600 -0.009 0.000 1.061 273 E CA -0.441 55.953 56.400 -0.010 0.000 0.847 273 E CB 0.428 30.139 29.700 0.017 0.000 1.083 273 E HN 0.207 nan 8.360 nan 0.000 0.402 274 M N 5.730 125.316 119.600 -0.022 0.000 2.180 274 M HA 0.253 4.738 4.480 0.008 0.000 0.358 274 M C -0.906 175.397 176.300 0.004 0.000 1.233 274 M CA -0.597 54.685 55.300 -0.030 0.000 1.114 274 M CB 0.873 33.451 32.600 -0.037 0.000 1.594 274 M HN 0.371 nan 8.290 nan 0.000 0.467 275 V N 2.191 122.121 119.914 0.027 0.000 2.962 275 V HA 0.791 4.916 4.120 0.008 0.000 0.313 275 V C -0.268 175.878 176.094 0.086 0.000 1.099 275 V CA -0.776 61.566 62.300 0.069 0.000 0.971 275 V CB 1.516 33.410 31.823 0.118 0.000 1.028 275 V HN 0.932 nan 8.190 nan 0.000 0.430 276 S N 4.237 119.988 115.700 0.085 0.000 2.614 276 S HA 0.349 4.824 4.470 0.008 0.000 0.265 276 S C 1.088 175.791 174.600 0.172 0.000 1.303 276 S CA -0.643 57.623 58.200 0.109 0.000 1.000 276 S CB 1.035 64.286 63.200 0.084 0.000 0.935 276 S HN 0.758 nan 8.310 nan 0.000 0.551 277 M N 1.654 121.386 119.600 0.220 0.000 2.159 277 M HA -0.080 4.405 4.480 0.008 0.000 0.263 277 M C 1.611 178.107 176.300 0.327 0.000 1.063 277 M CA 1.311 56.815 55.300 0.340 0.000 1.110 277 M CB -2.049 30.811 32.600 0.432 0.000 1.374 277 M HN 0.674 nan 8.290 nan 0.000 0.411 278 N N 0.776 119.605 118.700 0.215 0.000 2.166 278 N HA -0.151 4.594 4.740 0.008 0.000 0.186 278 N C 1.645 177.187 175.510 0.052 0.000 1.019 278 N CA 1.195 54.322 53.050 0.127 0.000 0.856 278 N CB -0.286 38.270 38.487 0.116 0.000 0.993 278 N HN 0.527 nan 8.380 nan 0.000 0.426 279 E N 0.237 120.475 120.200 0.065 0.000 2.077 279 E HA -0.121 4.234 4.350 0.008 0.000 0.193 279 E C 1.914 178.519 176.600 0.009 0.000 0.989 279 E CA 0.655 57.069 56.400 0.022 0.000 0.800 279 E CB -0.058 29.663 29.700 0.034 0.000 0.746 279 E HN 0.243 nan 8.360 nan 0.000 0.452 280 M N 0.527 120.176 119.600 0.081 0.000 2.132 280 M HA -0.113 4.372 4.480 0.008 0.000 0.263 280 M C 2.306 178.644 176.300 0.064 0.000 1.065 280 M CA 1.335 56.671 55.300 0.060 0.000 1.122 280 M CB -0.334 32.294 32.600 0.046 0.000 1.365 280 M HN 0.126 nan 8.290 nan 0.000 0.411 281 A N 0.096 122.971 122.820 0.093 0.000 1.883 281 A HA -0.261 4.064 4.320 0.008 0.000 0.217 281 A C 1.943 179.295 177.584 -0.386 0.000 1.186 281 A CA 2.213 54.070 52.037 -0.300 0.000 0.624 281 A CB -0.944 17.681 19.000 -0.624 0.000 0.822 281 A HN 0.680 nan 8.150 nan 0.000 0.444 282 E N -0.610 119.429 120.200 -0.269 0.000 2.118 282 E HA -0.216 4.139 4.350 0.008 0.000 0.195 282 E C 2.021 178.430 176.600 -0.318 0.000 0.992 282 E CA 1.578 57.819 56.400 -0.264 0.000 0.804 282 E CB -0.239 29.358 29.700 -0.172 0.000 0.741 282 E HN 0.679 nan 8.360 nan 0.000 0.458 283 M N 0.274 119.694 119.600 -0.300 0.000 2.086 283 M HA -0.170 4.315 4.480 0.008 0.000 0.261 283 M C 2.484 178.288 176.300 -0.826 0.000 1.067 283 M CA 1.822 56.848 55.300 -0.456 0.000 1.116 283 M CB -0.345 32.086 32.600 -0.282 0.000 1.348 283 M HN 0.226 nan 8.290 nan 0.000 0.407 284 V N -1.440 118.164 119.914 -0.516 0.000 2.427 284 V HA -0.181 3.944 4.120 0.008 0.000 0.248 284 V C 2.020 177.843 176.094 -0.453 0.000 1.051 284 V CA 1.554 63.611 62.300 -0.405 0.000 1.048 284 V CB -1.142 30.740 31.823 0.098 0.000 0.666 284 V HN 0.468 nan 8.190 nan 0.000 0.456 285 L N 1.872 122.853 121.223 -0.404 0.000 2.291 285 L HA -0.068 4.277 4.340 0.008 0.000 0.214 285 L C 2.885 179.559 176.870 -0.326 0.000 1.120 285 L CA 1.487 56.147 54.840 -0.301 0.000 0.799 285 L CB -0.559 41.313 42.059 -0.311 0.000 0.925 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -0.492 114.916 115.700 -0.487 0.000 2.453 286 S HA -0.108 4.367 4.470 0.008 0.000 0.231 286 S C 1.790 176.199 174.600 -0.317 0.000 1.005 286 S CA 0.508 58.474 58.200 -0.389 0.000 0.949 286 S CB -0.475 62.481 63.200 -0.407 0.000 0.774 286 S HN 0.260 nan 8.310 nan 0.000 0.510 287 F N 2.114 121.881 119.950 -0.306 0.000 2.186 287 F HA 0.183 4.715 4.527 0.009 0.000 0.299 287 F C 2.211 177.915 175.800 -0.159 0.000 1.090 287 F CA 0.696 58.496 58.000 -0.333 0.000 1.307 287 F CB -0.463 38.032 39.000 -0.841 0.000 1.019 287 F HN 0.351 nan 8.300 nan 0.000 0.489 288 E N -0.394 119.809 120.200 0.004 0.000 2.685 288 E HA 0.103 4.458 4.350 0.008 0.000 0.208 288 E C -0.422 176.202 176.600 0.040 0.000 0.996 288 E CA -0.078 56.381 56.400 0.098 0.000 1.054 288 E CB -0.069 29.737 29.700 0.177 0.000 1.075 288 E HN 0.311 nan 8.360 nan 0.000 0.460 289 E N 1.920 122.111 120.200 -0.015 0.000 2.199 289 E HA -0.199 4.157 4.350 0.008 0.000 0.208 289 E C -0.533 176.051 176.600 -0.027 0.000 1.310 289 E CA 0.459 56.838 56.400 -0.035 0.000 0.709 289 E CB -0.578 29.115 29.700 -0.012 0.000 1.127 289 E HN 0.105 nan 8.360 nan 0.000 0.354 290 K N 1.374 121.752 120.400 -0.037 0.000 2.326 290 K HA 0.180 4.505 4.320 0.008 0.000 0.275 290 K C 0.364 176.935 176.600 -0.049 0.000 1.018 290 K CA -0.007 56.267 56.287 -0.021 0.000 0.962 290 K CB 0.683 33.182 32.500 -0.003 0.000 0.953 290 K HN -0.013 nan 8.250 nan 0.000 0.475 291 K N 3.815 124.197 120.400 -0.031 0.000 2.592 291 K HA 0.398 4.723 4.320 0.008 0.000 0.212 291 K C -0.388 176.196 176.600 -0.027 0.000 1.013 291 K CA -0.289 55.974 56.287 -0.038 0.000 1.034 291 K CB 0.622 33.105 32.500 -0.029 0.000 1.292 291 K HN 0.437 nan 8.250 nan 0.000 0.521 292 L N 3.396 124.597 121.223 -0.037 0.000 2.408 292 L HA 0.511 4.856 4.340 0.008 0.000 0.268 292 L C -2.095 174.758 176.870 -0.028 0.000 0.986 292 L CA -1.974 52.858 54.840 -0.013 0.000 0.820 292 L CB 2.380 44.455 42.059 0.027 0.000 1.303 292 L HN 0.278 nan 8.230 nan 0.000 0.411 293 P HA 0.252 nan 4.420 nan 0.000 0.274 293 P C -1.032 176.274 177.300 0.011 0.000 1.231 293 P CA -0.428 62.669 63.100 -0.005 0.000 0.790 293 P CB 1.050 32.753 31.700 0.005 0.000 0.951 294 I N 2.416 122.977 120.570 -0.015 0.000 2.342 294 I HA 0.157 4.332 4.170 0.008 0.000 0.291 294 I C 0.515 176.576 176.117 -0.093 0.000 1.010 294 I CA -0.664 60.596 61.300 -0.066 0.000 1.308 294 I CB -0.539 37.354 38.000 -0.179 0.000 1.400 294 I HN 0.467 nan 8.210 nan 0.000 0.488 295 H N 5.911 124.862 119.070 -0.199 0.000 2.581 295 H HA 0.414 4.975 4.556 0.008 0.000 0.308 295 H C -0.857 174.340 175.328 -0.219 0.000 1.040 295 H CA -0.486 55.474 56.048 -0.147 0.000 1.231 295 H CB 0.231 29.957 29.762 -0.060 0.000 1.396 295 H HN 0.478 nan 8.280 nan 0.000 0.467 296 H N 5.502 124.475 119.070 -0.162 0.000 2.620 296 H HA 0.341 4.902 4.556 0.008 0.000 0.313 296 H C 0.286 175.446 175.328 -0.280 0.000 1.075 296 H CA -0.144 55.821 56.048 -0.138 0.000 1.397 296 H CB 0.575 30.324 29.762 -0.021 0.000 1.446 296 H HN 0.634 nan 8.280 nan 0.000 0.493 297 I N 0.191 120.736 120.570 -0.042 0.000 2.934 297 I HA 0.612 4.787 4.170 0.008 0.000 0.306 297 I C -2.899 173.281 176.117 0.104 0.000 1.110 297 I CA -3.114 58.168 61.300 -0.029 0.000 1.019 297 I CB 2.575 40.554 38.000 -0.035 0.000 1.227 297 I HN 0.269 nan 8.210 nan 0.000 0.434 298 P HA 0.446 nan 4.420 nan 0.000 0.269 298 P C -0.248 176.975 177.300 -0.130 0.000 1.209 298 P CA 0.143 63.238 63.100 -0.009 0.000 0.776 298 P CB 0.885 32.565 31.700 -0.033 0.000 0.876 299 G N 2.011 110.631 108.800 -0.299 0.000 2.441 299 G HA2 0.440 4.405 3.960 0.008 0.000 0.294 299 G HA3 0.440 4.405 3.960 0.008 0.000 0.294 299 G C -3.211 171.331 174.900 -0.597 0.000 1.393 299 G CA -0.845 43.710 45.100 -0.907 0.000 0.796 299 G HN 0.291 nan 8.290 nan 0.000 0.494 300 P HA 0.220 nan 4.420 nan 0.000 0.273 300 P C 0.203 177.452 177.300 -0.086 0.000 1.319 300 P CA 0.092 62.991 63.100 -0.336 0.000 0.885 300 P CB 1.713 33.208 31.700 -0.342 0.000 1.015 301 E N 3.191 123.390 120.200 -0.002 0.000 2.216 301 E HA 0.027 4.382 4.350 0.008 0.000 0.192 301 E C 1.171 177.830 176.600 0.098 0.000 0.988 301 E CA 0.831 57.293 56.400 0.102 0.000 0.834 301 E CB -0.224 29.526 29.700 0.083 0.000 0.772 301 E HN 0.643 nan 8.360 nan 0.000 0.479 302 G N 0.537 109.371 108.800 0.057 0.000 2.552 302 G HA2 -0.340 3.625 3.960 0.008 0.000 0.265 302 G HA3 -0.340 3.625 3.960 0.008 0.000 0.265 302 G C 0.235 175.166 174.900 0.052 0.000 1.234 302 G CA 0.420 45.553 45.100 0.056 0.000 0.944 302 G HN 0.738 nan 8.290 nan 0.000 0.568 303 V N -1.346 118.597 119.914 0.049 0.000 3.185 303 V HA 0.699 4.824 4.120 0.008 0.000 0.305 303 V C 1.773 177.893 176.094 0.042 0.000 1.090 303 V CA 1.055 63.378 62.300 0.038 0.000 1.107 303 V CB 1.394 33.232 31.823 0.024 0.000 1.061 303 V HN 1.141 nan 8.190 nan 0.000 0.480 304 R N 1.970 122.491 120.500 0.035 0.000 2.115 304 R HA 0.304 4.649 4.340 0.008 0.000 0.226 304 R C 0.716 177.034 176.300 0.030 0.000 1.100 304 R CA 1.259 57.381 56.100 0.037 0.000 0.980 304 R CB -0.506 29.813 30.300 0.032 0.000 0.875 304 R HN 1.244 nan 8.270 nan 0.000 0.445 305 G N -0.685 108.125 108.800 0.016 0.000 2.732 305 G HA2 0.551 4.516 3.960 0.008 0.000 0.296 305 G HA3 0.551 4.516 3.960 0.008 0.000 0.296 305 G C -1.707 173.185 174.900 -0.013 0.000 1.448 305 G CA -0.802 44.299 45.100 0.002 0.000 0.911 305 G HN 0.279 nan 8.290 nan 0.000 0.528 306 R N -0.070 120.414 120.500 -0.027 0.000 2.692 306 R HA 0.789 5.134 4.340 0.008 0.000 0.269 306 R C -1.825 174.451 176.300 -0.040 0.000 1.030 306 R CA -1.122 54.959 56.100 -0.031 0.000 0.882 306 R CB 1.867 32.161 30.300 -0.011 0.000 1.250 306 R HN 0.543 nan 8.270 nan 0.000 0.465 307 N N -0.355 118.326 118.700 -0.032 0.000 2.591 307 N HA 0.280 5.025 4.740 0.008 0.000 0.263 307 N C -1.791 173.665 175.510 -0.090 0.000 1.308 307 N CA -0.523 52.493 53.050 -0.056 0.000 0.837 307 N CB 2.876 41.317 38.487 -0.076 0.000 1.548 307 N HN 0.630 nan 8.380 nan 0.000 0.493 308 S N 0.314 115.858 115.700 -0.261 0.000 2.565 308 S HA 0.204 4.679 4.470 0.008 0.000 0.276 308 S C -0.934 173.528 174.600 -0.230 0.000 1.326 308 S CA -0.355 57.549 58.200 -0.493 0.000 1.045 308 S CB 0.202 62.938 63.200 -0.774 0.000 0.918 308 S HN 0.440 nan 8.310 nan 0.000 0.505 309 D N 2.871 123.171 120.400 -0.166 0.000 2.392 309 D HA 0.250 4.895 4.640 0.008 0.000 0.228 309 D C -0.315 175.947 176.300 -0.064 0.000 1.074 309 D CA -0.422 53.521 54.000 -0.095 0.000 0.838 309 D CB 0.486 41.246 40.800 -0.068 0.000 1.067 309 D HN 0.473 nan 8.370 nan 0.000 0.511 310 N N 3.297 121.956 118.700 -0.067 0.000 2.276 310 N HA 0.028 4.773 4.740 0.008 0.000 0.212 310 N C 1.042 176.535 175.510 -0.029 0.000 1.127 310 N CA -0.217 52.803 53.050 -0.050 0.000 0.834 310 N CB 0.222 38.658 38.487 -0.085 0.000 1.014 310 N HN 0.449 nan 8.380 nan 0.000 0.491 311 N N 0.654 119.342 118.700 -0.019 0.000 2.084 311 N HA -0.134 4.611 4.740 0.008 0.000 0.190 311 N C 1.643 177.147 175.510 -0.011 0.000 1.030 311 N CA 0.798 53.841 53.050 -0.012 0.000 0.849 311 N CB -0.007 38.478 38.487 -0.004 0.000 1.012 311 N HN 0.222 nan 8.380 nan 0.000 0.423 312 L N 1.424 122.647 121.223 0.000 0.000 2.072 312 L HA 0.071 4.416 4.340 0.008 0.000 0.205 312 L C 2.130 178.961 176.870 -0.066 0.000 1.079 312 L CA 0.990 55.811 54.840 -0.032 0.000 0.752 312 L CB -0.443 41.621 42.059 0.008 0.000 0.906 312 L HN 0.099 nan 8.230 nan 0.000 0.436 313 I N -0.848 119.722 120.570 0.001 0.000 2.394 313 I HA -0.290 3.885 4.170 0.008 0.000 0.251 313 I C 2.405 178.551 176.117 0.048 0.000 1.136 313 I CA 1.179 62.507 61.300 0.045 0.000 1.425 313 I CB -0.067 38.021 38.000 0.147 0.000 1.079 313 I HN 0.278 nan 8.210 nan 0.000 0.425 314 K N 1.387 121.799 120.400 0.019 0.000 2.025 314 K HA -0.261 4.064 4.320 0.008 0.000 0.207 314 K C 1.988 178.590 176.600 0.004 0.000 1.049 314 K CA 2.011 58.307 56.287 0.016 0.000 0.933 314 K CB -0.398 32.094 32.500 -0.013 0.000 0.714 314 K HN 0.440 nan 8.250 nan 0.000 0.438 315 E N -0.138 120.047 120.200 -0.026 0.000 2.070 315 E HA -0.232 4.123 4.350 0.008 0.000 0.197 315 E C 1.347 177.912 176.600 -0.058 0.000 1.004 315 E CA 1.376 57.753 56.400 -0.039 0.000 0.805 315 E CB 0.098 29.766 29.700 -0.054 0.000 0.744 315 E HN 0.099 nan 8.360 nan 0.000 0.451 316 K N -0.206 120.122 120.400 -0.120 0.000 2.128 316 K HA 0.054 4.379 4.320 0.008 0.000 0.202 316 K C 2.142 178.716 176.600 -0.043 0.000 1.050 316 K CA 0.647 56.837 56.287 -0.162 0.000 0.966 316 K CB 0.105 32.317 32.500 -0.480 0.000 0.759 316 K HN 0.279 nan 8.250 nan 0.000 0.454 317 L N -0.528 120.705 121.223 0.016 0.000 2.556 317 L HA 0.233 4.578 4.340 0.008 0.000 0.226 317 L C 0.905 177.857 176.870 0.136 0.000 1.089 317 L CA 0.352 55.248 54.840 0.093 0.000 0.864 317 L CB -0.087 42.067 42.059 0.159 0.000 1.067 317 L HN 0.294 nan 8.230 nan 0.000 0.477 318 G N 0.217 109.089 108.800 0.118 0.000 2.198 318 G HA2 -0.307 3.658 3.960 0.008 0.000 0.260 318 G HA3 -0.307 3.658 3.960 0.008 0.000 0.260 318 G C -0.526 174.508 174.900 0.222 0.000 1.025 318 G CA 0.436 45.610 45.100 0.125 0.000 0.769 318 G HN 0.437 nan 8.290 nan 0.000 0.507 319 W N -0.646 120.660 121.300 0.011 0.000 3.296 319 W HA 0.703 5.369 4.660 0.010 0.000 0.314 319 W C -0.683 175.851 176.519 0.024 0.000 1.238 319 W CA -0.035 57.323 57.345 0.022 0.000 1.193 319 W CB 1.128 30.607 29.460 0.032 0.000 1.383 319 W HN 0.867 nan 8.180 nan 0.000 0.545 320 A N 4.518 126.817 122.820 -0.868 0.000 2.609 320 A HA 0.828 5.153 4.320 0.008 0.000 0.291 320 A C -2.995 173.681 177.584 -1.512 0.000 1.096 320 A CA -1.530 49.946 52.037 -0.937 0.000 0.684 320 A CB 1.342 20.118 19.000 -0.374 0.000 1.282 320 A HN 0.311 nan 8.150 nan 0.000 0.412 321 P HA 0.228 nan 4.420 nan 0.000 0.266 321 P C -0.224 176.879 177.300 -0.329 0.000 1.195 321 P CA 0.579 63.364 63.100 -0.525 0.000 0.768 321 P CB 0.500 32.102 31.700 -0.164 0.000 0.838 322 N N 0.893 119.489 118.700 -0.173 0.000 2.142 322 N HA 0.168 4.913 4.740 0.008 0.000 0.233 322 N C -0.350 175.152 175.510 -0.013 0.000 1.335 322 N CA -0.007 52.984 53.050 -0.098 0.000 0.837 322 N CB 0.005 38.420 38.487 -0.119 0.000 1.238 322 N HN 0.281 nan 8.380 nan 0.000 0.501 323 M N 1.078 120.681 119.600 0.004 0.000 2.248 323 M HA 0.167 4.652 4.480 0.008 0.000 0.337 323 M C 0.522 176.781 176.300 -0.068 0.000 1.121 323 M CA 0.126 55.368 55.300 -0.097 0.000 1.155 323 M CB 0.628 33.053 32.600 -0.292 0.000 1.514 323 M HN -0.133 nan 8.290 nan 0.000 0.452 324 R N 1.863 122.309 120.500 -0.090 0.000 2.438 324 R HA 0.051 4.396 4.340 0.008 0.000 0.287 324 R C 0.897 177.185 176.300 -0.019 0.000 1.077 324 R CA -0.318 55.758 56.100 -0.039 0.000 1.034 324 R CB 0.562 30.839 30.300 -0.038 0.000 0.993 324 R HN 0.626 nan 8.270 nan 0.000 0.459 325 L N 4.375 125.626 121.223 0.046 0.000 2.042 325 L HA -0.215 4.130 4.340 0.008 0.000 0.210 325 L C 2.163 179.072 176.870 0.065 0.000 1.076 325 L CA 2.011 56.909 54.840 0.095 0.000 0.749 325 L CB -0.444 41.671 42.059 0.093 0.000 0.893 325 L HN 0.604 nan 8.230 nan 0.000 0.432 326 K N -0.678 119.753 120.400 0.051 0.000 2.147 326 K HA -0.198 4.127 4.320 0.008 0.000 0.205 326 K C 1.923 178.594 176.600 0.118 0.000 1.049 326 K CA 1.719 58.077 56.287 0.118 0.000 0.936 326 K CB -0.039 32.510 32.500 0.082 0.000 0.722 326 K HN 0.525 nan 8.250 nan 0.000 0.446 327 E N -0.948 119.238 120.200 -0.022 0.000 2.072 327 E HA -0.107 4.248 4.350 0.008 0.000 0.190 327 E C 1.992 178.422 176.600 -0.284 0.000 0.982 327 E CA 0.998 57.312 56.400 -0.145 0.000 0.803 327 E CB -0.077 29.494 29.700 -0.214 0.000 0.755 327 E HN 0.488 nan 8.360 nan 0.000 0.453 328 G N 1.237 109.857 108.800 -0.300 0.000 2.402 328 G HA2 -0.208 3.757 3.960 0.008 0.000 0.216 328 G HA3 -0.208 3.757 3.960 0.008 0.000 0.216 328 G C 1.584 176.543 174.900 0.098 0.000 1.162 328 G CA 0.278 45.104 45.100 -0.456 0.000 0.777 328 G HN 0.070 nan 8.290 nan 0.000 0.539 329 L N -0.122 121.213 121.223 0.186 0.000 2.131 329 L HA -0.048 4.297 4.340 0.008 0.000 0.210 329 L C 2.922 179.752 176.870 -0.068 0.000 1.092 329 L CA 1.131 56.071 54.840 0.167 0.000 0.759 329 L CB -0.315 41.868 42.059 0.208 0.000 0.903 329 L HN 0.211 nan 8.230 nan 0.000 0.435 330 R N 0.758 121.035 120.500 -0.371 0.000 2.081 330 R HA -0.165 4.180 4.340 0.008 0.000 0.235 330 R C 2.294 178.456 176.300 -0.229 0.000 1.131 330 R CA 1.488 57.045 56.100 -0.905 0.000 0.960 330 R CB -0.205 29.729 30.300 -0.610 0.000 0.856 330 R HN 0.285 nan 8.270 nan 0.000 0.436 331 I N 0.192 120.711 120.570 -0.086 0.000 2.179 331 I HA -0.259 3.916 4.170 0.008 0.000 0.242 331 I C 2.101 178.339 176.117 0.201 0.000 1.088 331 I CA 1.655 62.998 61.300 0.071 0.000 1.357 331 I CB -0.400 37.602 38.000 0.004 0.000 1.051 331 I HN 0.249 nan 8.210 nan 0.000 0.409 332 T N -0.072 114.619 114.554 0.227 0.000 2.746 332 T HA -0.262 4.093 4.350 0.008 0.000 0.267 332 T C 1.784 176.610 174.700 0.209 0.000 1.039 332 T CA 1.582 63.850 62.100 0.281 0.000 1.142 332 T CB -0.535 68.556 68.868 0.373 0.000 0.866 332 T HN 0.348 nan 8.240 nan 0.000 0.444 333 Y N 1.010 121.271 120.300 -0.064 0.000 2.128 333 Y HA -0.179 4.376 4.550 0.008 0.000 0.284 333 Y C 1.812 177.505 175.900 -0.346 0.000 1.154 333 Y CA 1.335 59.288 58.100 -0.245 0.000 1.149 333 Y CB -0.504 37.684 38.460 -0.453 0.000 0.976 333 Y HN 0.169 nan 8.280 nan 0.000 0.505 334 F N -1.889 118.145 119.950 0.141 0.000 2.325 334 F HA -0.097 4.435 4.527 0.008 0.000 0.299 334 F C 2.060 177.847 175.800 -0.023 0.000 1.090 334 F CA 1.147 59.177 58.000 0.049 0.000 1.392 334 F CB -0.985 38.052 39.000 0.062 0.000 1.053 334 F HN 0.258 nan 8.300 nan 0.000 0.521 335 W N 1.047 122.354 121.300 0.013 0.000 2.381 335 W HA -0.135 4.529 4.660 0.007 0.000 0.301 335 W C 2.014 178.393 176.519 -0.233 0.000 1.205 335 W CA 1.668 58.974 57.345 -0.066 0.000 1.285 335 W CB -0.419 29.011 29.460 -0.051 0.000 1.133 335 W HN -0.034 nan 8.180 nan 0.000 0.521 336 I N 0.940 121.286 120.570 -0.375 0.000 2.286 336 I HA -0.335 3.840 4.170 0.008 0.000 0.248 336 I C 2.547 178.152 176.117 -0.853 0.000 1.115 336 I CA 1.808 62.594 61.300 -0.857 0.000 1.392 336 I CB -0.696 36.948 38.000 -0.593 0.000 1.065 336 I HN -0.012 nan 8.210 nan 0.000 0.418 337 K N 1.332 121.378 120.400 -0.589 0.000 2.032 337 K HA -0.242 4.083 4.320 0.008 0.000 0.209 337 K C 1.932 178.322 176.600 -0.349 0.000 1.048 337 K CA 1.801 57.834 56.287 -0.425 0.000 0.927 337 K CB -0.039 32.307 32.500 -0.256 0.000 0.712 337 K HN 0.349 nan 8.250 nan 0.000 0.441 338 E N -0.111 119.879 120.200 -0.350 0.000 2.110 338 E HA -0.207 4.148 4.350 0.008 0.000 0.193 338 E C 2.204 178.565 176.600 -0.399 0.000 0.988 338 E CA 1.015 57.229 56.400 -0.310 0.000 0.804 338 E CB 0.038 29.570 29.700 -0.281 0.000 0.745 338 E HN 0.344 nan 8.360 nan 0.000 0.458 339 Q N 0.427 119.809 119.800 -0.697 0.000 2.119 339 Q HA -0.088 4.257 4.340 0.008 0.000 0.201 339 Q C 2.279 178.069 176.000 -0.350 0.000 0.972 339 Q CA 1.003 56.443 55.803 -0.607 0.000 0.847 339 Q CB -0.286 27.821 28.738 -1.052 0.000 0.903 339 Q HN 0.412 nan 8.270 nan 0.000 0.433 340 I N 0.949 121.226 120.570 -0.489 0.000 2.226 340 I HA -0.263 3.912 4.170 0.008 0.000 0.245 340 I C 2.103 178.201 176.117 -0.032 0.000 1.100 340 I CA 1.182 62.401 61.300 -0.134 0.000 1.374 340 I CB -0.246 37.653 38.000 -0.168 0.000 1.057 340 I HN 0.255 nan 8.210 nan 0.000 0.413 341 E N 0.915 121.053 120.200 -0.103 0.000 2.110 341 E HA -0.235 4.120 4.350 0.008 0.000 0.193 341 E C 2.147 178.733 176.600 -0.024 0.000 0.988 341 E CA 1.098 57.466 56.400 -0.054 0.000 0.804 341 E CB -0.039 29.621 29.700 -0.066 0.000 0.745 341 E HN 0.463 nan 8.360 nan 0.000 0.458 342 K N 0.614 120.996 120.400 -0.030 0.000 2.057 342 K HA -0.141 4.184 4.320 0.008 0.000 0.207 342 K C 2.080 178.713 176.600 0.055 0.000 1.049 342 K CA 0.912 57.204 56.287 0.009 0.000 0.931 342 K CB 0.037 32.543 32.500 0.010 0.000 0.714 342 K HN 0.033 nan 8.250 nan 0.000 0.440 343 E N 1.235 121.503 120.200 0.114 0.000 2.077 343 E HA -0.165 4.190 4.350 0.008 0.000 0.193 343 E C 1.859 178.504 176.600 0.075 0.000 0.989 343 E CA 1.202 57.695 56.400 0.154 0.000 0.800 343 E CB -0.043 29.861 29.700 0.341 0.000 0.746 343 E HN 0.257 nan 8.360 nan 0.000 0.452 344 K N 0.520 120.948 120.400 0.047 0.000 2.044 344 K HA -0.139 4.186 4.320 0.008 0.000 0.210 344 K C 2.132 178.732 176.600 -0.000 0.000 1.049 344 K CA 1.474 57.762 56.287 0.001 0.000 0.927 344 K CB -0.178 32.317 32.500 -0.009 0.000 0.713 344 K HN 0.072 nan 8.250 nan 0.000 0.443 345 A N 1.458 124.281 122.820 0.006 0.000 1.930 345 A HA -0.162 4.163 4.320 0.008 0.000 0.217 345 A C 1.752 179.339 177.584 0.006 0.000 1.175 345 A CA 1.383 53.422 52.037 0.003 0.000 0.627 345 A CB -0.233 18.769 19.000 0.003 0.000 0.815 345 A HN 0.196 nan 8.150 nan 0.000 0.443 346 K N -1.587 118.822 120.400 0.015 0.000 2.362 346 K HA 0.053 4.378 4.320 0.008 0.000 0.200 346 K C 1.121 177.725 176.600 0.006 0.000 1.046 346 K CA 0.623 56.919 56.287 0.014 0.000 0.952 346 K CB -0.174 32.342 32.500 0.027 0.000 0.753 346 K HN 0.729 nan 8.250 nan 0.000 0.466 347 G N 0.915 109.715 108.800 -0.000 0.000 2.159 347 G HA2 -0.211 3.754 3.960 0.008 0.000 0.227 347 G HA3 -0.211 3.754 3.960 0.008 0.000 0.227 347 G C 0.007 174.895 174.900 -0.021 0.000 0.986 347 G CA -0.021 45.071 45.100 -0.012 0.000 0.651 347 G HN 0.237 nan 8.290 nan 0.000 0.523 348 S N 0.334 116.026 115.700 -0.014 0.000 2.579 348 S HA 0.380 4.855 4.470 0.008 0.000 0.275 348 S C 0.173 174.710 174.600 -0.104 0.000 1.345 348 S CA 0.048 58.228 58.200 -0.032 0.000 1.031 348 S CB 1.349 64.562 63.200 0.022 0.000 0.892 348 S HN 0.346 nan 8.310 nan 0.000 0.529 349 D N 2.050 122.366 120.400 -0.140 0.000 2.483 349 D HA 0.134 4.779 4.640 0.008 0.000 0.220 349 D C 1.094 177.149 176.300 -0.408 0.000 1.173 349 D CA -0.510 53.375 54.000 -0.191 0.000 0.964 349 D CB 0.147 40.873 40.800 -0.124 0.000 1.046 349 D HN 0.304 nan 8.370 nan 0.000 0.517 350 V N 1.770 121.393 119.914 -0.484 0.000 3.141 350 V HA -0.104 4.021 4.120 0.008 0.000 0.265 350 V C 1.896 177.657 176.094 -0.556 0.000 1.126 350 V CA 1.403 63.168 62.300 -0.892 0.000 1.141 350 V CB -0.778 30.759 31.823 -0.476 0.000 0.743 350 V HN 0.448 nan 8.190 nan 0.000 0.492 351 S N 1.118 116.643 115.700 -0.291 0.000 2.419 351 S HA -0.058 4.417 4.470 0.008 0.000 0.233 351 S C 1.796 176.331 174.600 -0.108 0.000 1.016 351 S CA 1.635 59.746 58.200 -0.149 0.000 0.974 351 S CB -0.863 62.279 63.200 -0.095 0.000 0.786 351 S HN 0.635 nan 8.310 nan 0.000 0.492 352 L N -0.391 120.746 121.223 -0.143 0.000 2.465 352 L HA 0.036 4.381 4.340 0.008 0.000 0.224 352 L C 1.805 178.750 176.870 0.125 0.000 1.145 352 L CA 0.637 55.466 54.840 -0.019 0.000 0.834 352 L CB -0.695 41.358 42.059 -0.010 0.000 0.944 352 L HN 0.279 nan 8.230 nan 0.000 0.451 353 Y N 0.399 120.695 120.300 -0.006 0.000 2.616 353 Y HA 0.007 4.562 4.550 0.008 0.000 0.296 353 Y C 2.372 178.246 175.900 -0.043 0.000 1.154 353 Y CA 0.264 58.363 58.100 -0.002 0.000 1.325 353 Y CB -1.309 37.186 38.460 0.058 0.000 1.007 353 Y HN 0.098 nan 8.280 nan 0.000 0.542 354 G N -0.571 108.277 108.800 0.080 0.000 2.598 354 G HA2 -0.033 3.932 3.960 0.008 0.000 0.215 354 G HA3 -0.033 3.932 3.960 0.008 0.000 0.215 354 G C 0.458 175.301 174.900 -0.096 0.000 1.131 354 G CA 0.622 45.699 45.100 -0.038 0.000 0.785 354 G HN 0.368 nan 8.290 nan 0.000 0.539 355 S N -0.762 114.919 115.700 -0.031 0.000 2.513 355 S HA 0.712 5.187 4.470 0.008 0.000 0.299 355 S C -0.480 174.110 174.600 -0.017 0.000 1.087 355 S CA -0.613 57.564 58.200 -0.038 0.000 1.012 355 S CB 2.353 65.567 63.200 0.024 0.000 1.044 355 S HN -0.036 nan 8.310 nan 0.000 0.485 356 S N 1.916 117.586 115.700 -0.050 0.000 2.585 356 S HA 0.440 4.915 4.470 0.008 0.000 0.277 356 S C -0.098 174.629 174.600 0.211 0.000 1.241 356 S CA -0.887 57.313 58.200 0.001 0.000 1.041 356 S CB 0.581 63.630 63.200 -0.252 0.000 0.987 356 S HN 0.662 nan 8.310 nan 0.000 0.512 357 K N 1.125 121.641 120.400 0.193 0.000 2.095 357 K HA 0.581 4.906 4.320 0.008 0.000 0.252 357 K C -1.057 175.703 176.600 0.268 0.000 0.977 357 K CA -0.725 55.683 56.287 0.201 0.000 0.900 357 K CB 1.328 33.893 32.500 0.108 0.000 1.060 357 K HN 0.280 nan 8.250 nan 0.000 0.449 358 V N 2.397 122.417 119.914 0.176 0.000 2.398 358 V HA 0.151 4.276 4.120 0.008 0.000 0.286 358 V C -0.155 175.992 176.094 0.089 0.000 1.026 358 V CA -0.994 61.370 62.300 0.107 0.000 0.868 358 V CB 1.655 33.469 31.823 -0.015 0.000 0.982 358 V HN 0.452 nan 8.190 nan 0.000 0.443 359 V N 4.574 124.559 119.914 0.119 0.000 2.470 359 V HA 0.354 4.479 4.120 0.008 0.000 0.276 359 V C 1.196 177.338 176.094 0.079 0.000 1.040 359 V CA 0.017 62.398 62.300 0.136 0.000 1.008 359 V CB 0.840 32.833 31.823 0.284 0.000 0.990 359 V HN 1.001 nan 8.190 nan 0.000 0.477 360 G N 3.710 112.547 108.800 0.061 0.000 2.554 360 G HA2 0.264 4.229 3.960 0.008 0.000 0.238 360 G HA3 0.264 4.229 3.960 0.008 0.000 0.238 360 G C 0.242 175.161 174.900 0.031 0.000 1.259 360 G CA -0.327 44.792 45.100 0.031 0.000 0.843 360 G HN 0.680 nan 8.290 nan 0.000 0.582 361 T N 1.871 116.427 114.554 0.004 0.000 2.902 361 T HA 0.236 4.591 4.350 0.008 0.000 0.301 361 T C 0.383 175.098 174.700 0.025 0.000 1.012 361 T CA 0.588 62.685 62.100 -0.004 0.000 1.151 361 T CB 0.474 69.337 68.868 -0.009 0.000 0.946 361 T HN 0.569 nan 8.240 nan 0.000 0.542 362 Q N 0.685 120.510 119.800 0.041 0.000 2.445 362 Q HA 0.750 5.095 4.340 0.008 0.000 0.281 362 Q C -0.563 175.469 176.000 0.055 0.000 1.101 362 Q CA -1.131 54.708 55.803 0.060 0.000 0.833 362 Q CB 1.938 30.737 28.738 0.102 0.000 1.416 362 Q HN 0.746 nan 8.270 nan 0.000 0.451 363 A N 0.883 123.733 122.820 0.049 0.000 2.311 363 A HA 0.754 5.079 4.320 0.008 0.000 0.334 363 A C -2.441 175.180 177.584 0.061 0.000 1.139 363 A CA -1.657 50.400 52.037 0.034 0.000 0.830 363 A CB 0.118 19.118 19.000 0.001 0.000 1.234 363 A HN 0.419 nan 8.150 nan 0.000 0.483 364 P HA 0.253 nan 4.420 nan 0.000 0.268 364 P C -0.001 177.349 177.300 0.083 0.000 1.205 364 P CA -0.097 63.062 63.100 0.098 0.000 0.771 364 P CB 0.459 32.151 31.700 -0.014 0.000 0.858 365 V N 0.448 120.459 119.914 0.161 0.000 3.003 365 V HA 0.271 4.396 4.120 0.008 0.000 0.305 365 V C 0.439 176.621 176.094 0.147 0.000 1.078 365 V CA -0.825 61.553 62.300 0.131 0.000 1.083 365 V CB 0.322 32.220 31.823 0.124 0.000 1.039 365 V HN 0.371 nan 8.190 nan 0.000 0.481 366 Q N 1.734 121.596 119.800 0.104 0.000 2.349 366 Q HA 0.255 4.600 4.340 0.008 0.000 0.287 366 Q C -0.396 175.699 176.000 0.158 0.000 1.044 366 Q CA 0.325 56.189 55.803 0.101 0.000 0.918 366 Q CB 0.296 29.076 28.738 0.069 0.000 1.242 366 Q HN 0.766 nan 8.270 nan 0.000 0.405 367 L N 2.993 124.308 121.223 0.154 0.000 2.540 367 L HA 0.165 4.510 4.340 0.008 0.000 0.276 367 L C 1.199 178.154 176.870 0.142 0.000 1.212 367 L CA 0.907 55.845 54.840 0.164 0.000 0.893 367 L CB -0.049 42.094 42.059 0.140 0.000 1.138 367 L HN 1.039 nan 8.230 nan 0.000 0.491 368 G N 1.979 110.879 108.800 0.165 0.000 2.130 368 G HA2 -0.214 3.751 3.960 0.008 0.000 0.216 368 G HA3 -0.214 3.751 3.960 0.008 0.000 0.216 368 G C 0.143 175.145 174.900 0.169 0.000 0.999 368 G CA -0.041 45.148 45.100 0.150 0.000 0.686 368 G HN 0.554 nan 8.290 nan 0.000 0.515 369 S N -0.670 115.175 115.700 0.241 0.000 2.652 369 S HA 0.837 5.312 4.470 0.008 0.000 0.270 369 S C 0.297 175.036 174.600 0.231 0.000 1.243 369 S CA -0.244 58.071 58.200 0.191 0.000 0.999 369 S CB 1.533 64.832 63.200 0.165 0.000 0.973 369 S HN 0.453 nan 8.310 nan 0.000 0.544 370 L N 1.301 122.554 121.223 0.050 0.000 2.409 370 L HA 0.549 4.894 4.340 0.008 0.000 0.262 370 L C -0.102 176.630 176.870 -0.230 0.000 0.992 370 L CA -0.580 54.266 54.840 0.011 0.000 0.817 370 L CB 2.097 44.200 42.059 0.074 0.000 1.350 370 L HN 0.545 nan 8.230 nan 0.000 0.411 371 R N 1.677 121.962 120.500 -0.357 0.000 3.026 371 R HA 0.379 4.724 4.340 0.008 0.000 0.317 371 R C 0.068 176.263 176.300 -0.175 0.000 1.278 371 R CA -0.144 55.717 56.100 -0.398 0.000 1.407 371 R CB 1.003 30.861 30.300 -0.735 0.000 1.368 371 R HN 0.644 nan 8.270 nan 0.000 0.612 372 A N 0.270 123.037 122.820 -0.088 0.000 2.574 372 A HA 0.351 4.676 4.320 0.008 0.000 0.283 372 A C 1.570 179.130 177.584 -0.040 0.000 1.270 372 A CA 0.025 52.045 52.037 -0.027 0.000 0.945 372 A CB 0.302 19.317 19.000 0.025 0.000 1.127 372 A HN 0.442 nan 8.150 nan 0.000 0.522 373 A N -0.432 122.352 122.820 -0.060 0.000 2.014 373 A HA 0.041 4.366 4.320 0.008 0.000 0.218 373 A C 1.159 178.713 177.584 -0.050 0.000 1.163 373 A CA 1.105 53.111 52.037 -0.051 0.000 0.652 373 A CB -0.041 18.926 19.000 -0.055 0.000 0.808 373 A HN 0.515 nan 8.150 nan 0.000 0.449 374 D N -3.092 117.273 120.400 -0.058 0.000 2.538 374 D HA 0.441 5.086 4.640 0.008 0.000 0.262 374 D C 1.351 177.609 176.300 -0.069 0.000 1.186 374 D CA 0.518 54.482 54.000 -0.061 0.000 1.090 374 D CB 0.811 41.571 40.800 -0.067 0.000 1.187 374 D HN 0.310 nan 8.370 nan 0.000 0.614 375 G N -0.906 107.844 108.800 -0.083 0.000 2.579 375 G HA2 -0.171 3.794 3.960 0.008 0.000 0.222 375 G HA3 -0.171 3.794 3.960 0.008 0.000 0.222 375 G C 0.406 175.242 174.900 -0.106 0.000 1.201 375 G CA 1.443 46.478 45.100 -0.108 0.000 0.710 375 G HN 0.905 nan 8.290 nan 0.000 0.516 376 K N 0.000 120.347 120.400 -0.089 0.000 2.780 376 K HA 0.000 4.325 4.320 0.008 0.000 0.191 376 K CA 0.000 nan 56.287 nan 0.000 0.838 376 K CB 0.000 nan 32.500 nan 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543