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 2nvb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLDVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.164 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 K N 1.814 122.312 120.400 0.163 0.000 2.098 2 K HA 0.936 5.255 4.320 -0.000 0.000 0.258 2 K C -0.259 176.649 176.600 0.514 0.000 0.973 2 K CA -0.512 55.953 56.287 0.298 0.000 0.898 2 K CB 2.091 34.739 32.500 0.246 0.000 1.057 2 K HN 0.812 nan 8.250 nan 0.000 0.447 3 G N 1.087 110.286 108.800 0.666 0.000 2.655 3 G HA2 0.279 4.239 3.960 -0.000 0.000 0.296 3 G HA3 0.279 4.239 3.960 -0.000 0.000 0.296 3 G C -2.095 173.028 174.900 0.372 0.000 1.485 3 G CA -0.784 44.700 45.100 0.641 0.000 0.869 3 G HN 0.353 nan 8.290 nan 0.000 0.540 4 F N 1.948 121.767 119.950 -0.219 0.000 2.445 4 F HA 0.701 5.227 4.527 -0.000 0.000 0.359 4 F C 0.535 176.139 175.800 -0.326 0.000 1.101 4 F CA 0.120 57.684 58.000 -0.726 0.000 1.177 4 F CB 1.030 39.345 39.000 -1.141 0.000 1.110 4 F HN 0.751 nan 8.300 nan 0.000 0.522 5 A N 6.646 129.068 122.820 -0.663 0.000 2.486 5 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 5 A C -1.199 176.043 177.584 -0.569 0.000 1.176 5 A CA -1.001 50.769 52.037 -0.444 0.000 0.757 5 A CB 1.530 20.413 19.000 -0.194 0.000 1.337 5 A HN 0.772 nan 8.150 nan 0.000 0.423 6 M N 2.067 121.457 119.600 -0.351 0.000 2.080 6 M HA 0.360 4.840 4.480 -0.000 0.000 0.350 6 M C -0.654 175.527 176.300 -0.197 0.000 1.173 6 M CA -0.437 54.678 55.300 -0.308 0.000 1.052 6 M CB 0.269 32.730 32.600 -0.230 0.000 1.577 6 M HN 0.694 nan 8.290 nan 0.000 0.455 7 L N 3.147 124.264 121.223 -0.177 0.000 2.179 7 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 7 L C 0.752 177.617 176.870 -0.008 0.000 1.096 7 L CA 0.381 55.175 54.840 -0.077 0.000 0.779 7 L CB -0.549 41.468 42.059 -0.069 0.000 0.922 7 L HN 0.915 nan 8.230 nan 0.000 0.443 8 S N -2.074 113.589 115.700 -0.061 0.000 2.707 8 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 8 S C -0.675 173.869 174.600 -0.095 0.000 1.031 8 S CA -1.110 57.056 58.200 -0.056 0.000 0.866 8 S CB 0.687 63.919 63.200 0.053 0.000 1.114 8 S HN -0.093 nan 8.310 nan 0.000 0.465 9 I N 1.968 122.482 120.570 -0.093 0.000 3.076 9 I HA 0.183 4.353 4.170 -0.000 0.000 0.321 9 I C 2.046 178.139 176.117 -0.040 0.000 1.216 9 I CA 2.426 63.680 61.300 -0.077 0.000 1.460 9 I CB -1.134 36.846 38.000 -0.034 0.000 1.313 9 I HN 1.736 nan 8.210 nan 0.000 0.546 10 G N 5.773 114.541 108.800 -0.054 0.000 2.196 10 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.268 10 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.268 10 G C 0.437 175.397 174.900 0.101 0.000 0.975 10 G CA 0.337 45.514 45.100 0.129 0.000 0.648 10 G HN 0.625 nan 8.290 nan 0.000 0.538 11 K N -0.113 120.252 120.400 -0.059 0.000 2.463 11 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 11 K C -0.841 175.659 176.600 -0.167 0.000 0.942 11 K CA -0.723 55.539 56.287 -0.041 0.000 0.814 11 K CB 3.052 35.540 32.500 -0.020 0.000 1.122 11 K HN 0.049 nan 8.250 nan 0.000 0.425 12 V N 1.412 121.232 119.914 -0.156 0.000 2.709 12 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 12 V C 0.069 175.909 176.094 -0.424 0.000 1.062 12 V CA -0.612 61.446 62.300 -0.404 0.000 0.901 12 V CB 1.975 33.552 31.823 -0.411 0.000 1.003 12 V HN 1.012 nan 8.190 nan 0.000 0.425 13 G N 1.883 110.271 108.800 -0.688 0.000 2.550 13 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 13 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 13 G C -2.387 172.215 174.900 -0.498 0.000 1.402 13 G CA -0.768 44.076 45.100 -0.427 0.000 0.784 13 G HN 0.501 nan 8.290 nan 0.000 0.482 14 W N 0.741 122.043 121.300 0.004 0.000 2.316 14 W HA 0.620 5.280 4.660 -0.000 0.000 0.311 14 W C 0.859 177.407 176.519 0.048 0.000 1.217 14 W CA -0.296 57.110 57.345 0.102 0.000 1.199 14 W CB 1.150 30.713 29.460 0.173 0.000 1.202 14 W HN 0.587 nan 8.180 nan 0.000 0.528 15 I N -0.575 120.160 120.570 0.274 0.000 3.595 15 I HA 0.798 4.968 4.170 -0.000 0.000 0.289 15 I C -1.026 175.218 176.117 0.211 0.000 1.145 15 I CA -1.385 60.022 61.300 0.179 0.000 1.071 15 I CB 2.273 40.320 38.000 0.079 0.000 1.364 15 I HN 0.242 nan 8.210 nan 0.000 0.486 16 E N 0.884 121.172 120.200 0.147 0.000 2.308 16 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 16 E C -1.660 175.006 176.600 0.111 0.000 0.890 16 E CA -0.554 55.928 56.400 0.138 0.000 0.754 16 E CB 1.979 31.743 29.700 0.107 0.000 1.207 16 E HN 0.650 nan 8.360 nan 0.000 0.426 17 K N 2.030 122.502 120.400 0.121 0.000 2.548 17 K HA 0.348 4.668 4.320 -0.000 0.000 0.282 17 K C -1.039 175.624 176.600 0.105 0.000 1.006 17 K CA -1.011 55.338 56.287 0.103 0.000 0.892 17 K CB 1.684 34.252 32.500 0.113 0.000 1.499 17 K HN 0.469 nan 8.250 nan 0.000 0.433 18 E N 1.573 121.824 120.200 0.085 0.000 2.366 18 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 18 E C -0.703 175.954 176.600 0.095 0.000 1.051 18 E CA -0.308 56.137 56.400 0.075 0.000 0.884 18 E CB 0.916 30.645 29.700 0.049 0.000 1.006 18 E HN 0.195 nan 8.360 nan 0.000 0.417 19 K N 4.511 124.958 120.400 0.080 0.000 2.430 19 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 19 K C -1.963 174.661 176.600 0.040 0.000 1.063 19 K CA -1.249 55.077 56.287 0.065 0.000 1.071 19 K CB 0.253 32.709 32.500 -0.073 0.000 0.899 19 K HN 0.280 nan 8.250 nan 0.000 0.473 20 P HA 0.015 nan 4.420 nan 0.000 0.271 20 P C -1.183 176.163 177.300 0.076 0.000 1.233 20 P CA -0.340 62.825 63.100 0.108 0.000 0.789 20 P CB 0.906 32.727 31.700 0.202 0.000 0.951 21 A N 1.934 124.813 122.820 0.098 0.000 2.337 21 A HA 0.731 5.051 4.320 -0.000 0.000 0.331 21 A C -2.440 175.236 177.584 0.153 0.000 1.137 21 A CA -1.559 50.522 52.037 0.072 0.000 0.807 21 A CB 0.881 19.904 19.000 0.038 0.000 1.250 21 A HN 0.456 nan 8.150 nan 0.000 0.468 22 P HA 0.390 nan 4.420 nan 0.000 0.304 22 P C 0.196 177.547 177.300 0.085 0.000 1.360 22 P CA 0.053 63.211 63.100 0.097 0.000 0.869 22 P CB 1.574 33.271 31.700 -0.006 0.000 0.988 23 G N 4.488 113.375 108.800 0.145 0.000 2.684 23 G HA2 0.166 4.126 3.960 -0.000 0.000 0.255 23 G HA3 0.166 4.126 3.960 -0.000 0.000 0.255 23 G C -1.163 173.754 174.900 0.030 0.000 1.219 23 G CA -1.145 44.014 45.100 0.099 0.000 0.901 23 G HN 0.354 nan 8.290 nan 0.000 0.548 24 P HA -0.124 nan 4.420 nan 0.000 0.220 24 P C 0.653 177.694 177.300 -0.432 0.000 1.144 24 P CA 1.343 64.279 63.100 -0.272 0.000 0.800 24 P CB 0.054 31.518 31.700 -0.392 0.000 0.772 25 F N -0.720 119.258 119.950 0.047 0.000 2.682 25 F HA 0.209 4.736 4.527 -0.000 0.000 0.308 25 F C 1.049 176.869 175.800 0.034 0.000 1.093 25 F CA -0.339 57.690 58.000 0.048 0.000 1.244 25 F CB 0.038 39.075 39.000 0.060 0.000 1.052 25 F HN -0.184 nan 8.300 nan 0.000 0.573 26 D N 0.128 120.604 120.400 0.128 0.000 2.487 26 D HA 0.694 5.334 4.640 -0.000 0.000 0.262 26 D C -0.275 175.988 176.300 -0.062 0.000 1.130 26 D CA -0.438 53.561 54.000 -0.002 0.000 1.038 26 D CB 1.575 42.306 40.800 -0.116 0.000 1.142 26 D HN -0.018 nan 8.370 nan 0.000 0.575 27 A N -0.060 122.668 122.820 -0.152 0.000 2.539 27 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 27 A C -1.101 176.394 177.584 -0.148 0.000 1.073 27 A CA -0.666 51.305 52.037 -0.111 0.000 0.700 27 A CB 1.188 20.134 19.000 -0.091 0.000 1.296 27 A HN 0.459 nan 8.150 nan 0.000 0.405 28 I N 1.692 122.197 120.570 -0.109 0.000 2.378 28 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 28 I C -0.798 175.239 176.117 -0.133 0.000 0.992 28 I CA -0.827 60.409 61.300 -0.107 0.000 1.154 28 I CB 1.845 39.776 38.000 -0.115 0.000 1.315 28 I HN 0.348 nan 8.210 nan 0.000 0.448 29 V N 6.235 125.965 119.914 -0.307 0.000 2.769 29 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 29 V C -0.164 175.568 176.094 -0.603 0.000 1.061 29 V CA -0.851 61.172 62.300 -0.461 0.000 0.931 29 V CB 2.109 33.593 31.823 -0.565 0.000 1.010 29 V HN 0.796 nan 8.190 nan 0.000 0.433 30 R N 3.263 123.603 120.500 -0.266 0.000 2.393 30 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 30 R C -2.984 173.223 176.300 -0.155 0.000 0.968 30 R CA -1.942 53.998 56.100 -0.266 0.000 0.867 30 R CB 1.580 31.759 30.300 -0.201 0.000 1.124 30 R HN 0.367 nan 8.270 nan 0.000 0.450 31 P HA 0.005 nan 4.420 nan 0.000 0.267 31 P C -0.126 177.241 177.300 0.112 0.000 1.209 31 P CA 0.013 63.220 63.100 0.178 0.000 0.763 31 P CB 0.705 32.589 31.700 0.307 0.000 0.816 32 L N 2.205 123.498 121.223 0.118 0.000 2.362 32 L HA 0.385 4.725 4.340 -0.000 0.000 0.204 32 L C 0.884 177.815 176.870 0.100 0.000 1.060 32 L CA 0.484 55.377 54.840 0.088 0.000 0.827 32 L CB 0.005 42.109 42.059 0.076 0.000 1.027 32 L HN 0.337 nan 8.230 nan 0.000 0.474 33 A N 0.230 123.117 122.820 0.112 0.000 2.459 33 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 33 A C -1.010 176.641 177.584 0.111 0.000 1.039 33 A CA -0.428 51.668 52.037 0.099 0.000 0.698 33 A CB 1.706 20.748 19.000 0.070 0.000 1.261 33 A HN -0.060 nan 8.150 nan 0.000 0.405 34 V N -1.668 118.323 119.914 0.127 0.000 3.159 34 V HA 1.051 5.171 4.120 -0.000 0.000 0.308 34 V C -0.222 175.968 176.094 0.160 0.000 1.190 34 V CA -0.394 62.004 62.300 0.164 0.000 1.037 34 V CB 1.324 33.345 31.823 0.331 0.000 1.060 34 V HN 2.415 nan 8.190 nan 0.000 0.437 35 A N 2.361 125.290 122.820 0.181 0.000 2.549 35 A HA 1.028 5.348 4.320 -0.000 0.000 0.297 35 A C -3.197 174.528 177.584 0.235 0.000 1.061 35 A CA -1.590 50.529 52.037 0.138 0.000 0.690 35 A CB 2.160 21.178 19.000 0.030 0.000 1.287 35 A HN 0.818 nan 8.150 nan 0.000 0.402 36 P HA 0.556 nan 4.420 nan 0.000 0.281 36 P C -0.677 176.664 177.300 0.069 0.000 1.264 36 P CA -0.382 62.897 63.100 0.299 0.000 0.824 36 P CB 1.581 33.423 31.700 0.236 0.000 1.092 37 C N 0.395 119.726 119.300 0.052 0.000 2.802 37 C HA 0.397 4.857 4.460 -0.000 0.000 0.307 37 C C 2.104 177.084 174.990 -0.017 0.000 1.222 37 C CA -0.049 58.958 59.018 -0.018 0.000 1.580 37 C CB 0.704 28.414 27.740 -0.050 0.000 2.119 37 C HN 0.678 nan 8.230 nan 0.000 0.479 38 T N 1.712 116.214 114.554 -0.086 0.000 2.962 38 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 38 T C 1.784 176.330 174.700 -0.256 0.000 1.088 38 T CA 2.010 63.985 62.100 -0.208 0.000 1.127 38 T CB -0.028 68.684 68.868 -0.260 0.000 0.883 38 T HN 0.782 nan 8.240 nan 0.000 0.493 39 S N 1.484 117.179 115.700 -0.008 0.000 2.382 39 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 39 S C 1.747 176.570 174.600 0.372 0.000 1.027 39 S CA 1.044 59.397 58.200 0.254 0.000 0.991 39 S CB -0.304 63.130 63.200 0.390 0.000 0.823 39 S HN 0.474 nan 8.310 nan 0.000 0.469 40 D N 1.219 121.825 120.400 0.343 0.000 2.149 40 D HA 0.013 4.652 4.640 -0.000 0.000 0.201 40 D C 1.831 178.303 176.300 0.287 0.000 0.972 40 D CA 0.473 54.703 54.000 0.384 0.000 0.835 40 D CB -0.222 40.882 40.800 0.507 0.000 0.966 40 D HN 0.204 nan 8.370 nan 0.000 0.476 41 I N 0.718 121.386 120.570 0.164 0.000 2.208 41 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 41 I C 2.074 178.354 176.117 0.273 0.000 1.097 41 I CA 1.514 62.935 61.300 0.203 0.000 1.363 41 I CB -1.221 36.800 38.000 0.034 0.000 1.051 41 I HN 0.273 nan 8.210 nan 0.000 0.413 42 H N 0.387 119.515 119.070 0.097 0.000 2.270 42 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 42 H C 2.377 177.745 175.328 0.067 0.000 1.077 42 H CA 2.046 58.100 56.048 0.009 0.000 1.294 42 H CB -0.143 29.463 29.762 -0.260 0.000 1.371 42 H HN 0.413 nan 8.280 nan 0.000 0.491 43 T N -0.640 114.090 114.554 0.292 0.000 2.737 43 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 43 T C 2.096 176.827 174.700 0.052 0.000 1.040 43 T CA 1.558 63.778 62.100 0.199 0.000 1.142 43 T CB -0.936 68.058 68.868 0.210 0.000 0.861 43 T HN 0.038 nan 8.240 nan 0.000 0.456 44 V N 0.751 120.655 119.914 -0.016 0.000 2.261 44 V HA 0.081 4.200 4.120 -0.000 0.000 0.235 44 V C 2.219 178.168 176.094 -0.241 0.000 1.044 44 V CA 1.453 63.602 62.300 -0.252 0.000 1.007 44 V CB -0.873 30.612 31.823 -0.563 0.000 0.647 44 V HN 0.447 nan 8.190 nan 0.000 0.462 45 F N 0.384 120.398 119.950 0.107 0.000 2.773 45 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 45 F C 1.937 177.770 175.800 0.055 0.000 1.204 45 F CA 0.829 58.874 58.000 0.075 0.000 1.454 45 F CB -0.514 38.531 39.000 0.074 0.000 1.117 45 F HN 0.316 nan 8.300 nan 0.000 0.590 46 E N -1.553 118.741 120.200 0.156 0.000 2.603 46 E HA 0.192 4.542 4.350 -0.000 0.000 0.218 46 E C 1.561 178.191 176.600 0.051 0.000 0.878 46 E CA 0.326 56.781 56.400 0.092 0.000 1.348 46 E CB 0.674 30.405 29.700 0.052 0.000 1.318 46 E HN 0.163 nan 8.360 nan 0.000 0.673 47 G N 1.938 110.763 108.800 0.042 0.000 2.341 47 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.292 47 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.292 47 G C 0.980 175.905 174.900 0.042 0.000 1.021 47 G CA 0.550 45.661 45.100 0.019 0.000 0.905 47 G HN 0.399 nan 8.290 nan 0.000 0.508 48 A N -0.687 122.183 122.820 0.083 0.000 2.024 48 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 48 A C 1.994 179.671 177.584 0.155 0.000 1.164 48 A CA 1.742 53.850 52.037 0.118 0.000 0.643 48 A CB -0.072 19.009 19.000 0.135 0.000 0.806 48 A HN 0.636 nan 8.150 nan 0.000 0.451 49 I N -1.390 119.258 120.570 0.130 0.000 3.941 49 I HA 0.292 4.462 4.170 -0.000 0.000 0.335 49 I C 1.135 177.242 176.117 -0.017 0.000 1.402 49 I CA 0.962 62.296 61.300 0.057 0.000 1.112 49 I CB -1.298 36.709 38.000 0.012 0.000 1.043 49 I HN 0.430 nan 8.210 nan 0.000 0.395 50 G N 1.744 110.536 108.800 -0.014 0.000 2.631 50 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.504 50 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.504 50 G C -0.326 174.518 174.900 -0.092 0.000 1.306 50 G CA -0.719 44.351 45.100 -0.050 0.000 0.897 50 G HN 0.237 nan 8.290 nan 0.000 0.520 51 E N 0.062 120.184 120.200 -0.130 0.000 2.404 51 E HA 0.621 4.971 4.350 -0.000 0.000 0.261 51 E C 0.380 176.798 176.600 -0.302 0.000 1.074 51 E CA 0.025 56.287 56.400 -0.230 0.000 0.917 51 E CB 0.464 29.997 29.700 -0.277 0.000 0.965 51 E HN 0.548 nan 8.360 nan 0.000 0.433 52 R N 2.412 122.680 120.500 -0.387 0.000 2.673 52 R HA 0.346 4.686 4.340 -0.000 0.000 0.281 52 R C -1.106 174.962 176.300 -0.387 0.000 0.991 52 R CA -0.760 55.150 56.100 -0.317 0.000 0.896 52 R CB 1.449 31.633 30.300 -0.193 0.000 1.201 52 R HN 0.629 nan 8.270 nan 0.000 0.457 53 H N 2.311 121.341 119.070 -0.067 0.000 2.646 53 H HA 0.236 4.792 4.556 -0.000 0.000 0.328 53 H C 0.276 175.569 175.328 -0.059 0.000 0.998 53 H CA -0.456 55.556 56.048 -0.059 0.000 1.225 53 H CB 1.329 31.064 29.762 -0.046 0.000 1.457 53 H HN 0.623 nan 8.280 nan 0.000 0.505 54 N N 2.649 121.387 118.700 0.064 0.000 2.714 54 N HA -0.203 4.537 4.740 -0.000 0.000 0.253 54 N C -0.791 174.712 175.510 -0.011 0.000 1.024 54 N CA 0.167 53.222 53.050 0.007 0.000 0.726 54 N CB -0.394 38.107 38.487 0.022 0.000 0.908 54 N HN 0.605 nan 8.380 nan 0.000 0.542 55 M N 2.329 121.902 119.600 -0.046 0.000 2.167 55 M HA 0.374 4.853 4.480 -0.000 0.000 0.333 55 M C -0.013 176.253 176.300 -0.057 0.000 1.030 55 M CA -0.670 54.604 55.300 -0.043 0.000 0.963 55 M CB 0.878 33.440 32.600 -0.062 0.000 1.589 55 M HN 0.069 nan 8.290 nan 0.000 0.431 56 I N 5.897 126.465 120.570 -0.003 0.000 2.741 56 I HA -0.054 4.115 4.170 -0.000 0.000 0.288 56 I C 0.146 176.269 176.117 0.009 0.000 1.192 56 I CA 0.092 61.406 61.300 0.023 0.000 1.426 56 I CB 0.090 38.161 38.000 0.118 0.000 1.367 56 I HN 0.724 nan 8.210 nan 0.000 0.563 57 L N 5.311 126.542 121.223 0.014 0.000 2.600 57 L HA 0.607 4.946 4.340 -0.000 0.000 0.221 57 L C 0.871 177.549 176.870 -0.320 0.000 1.197 57 L CA -0.388 54.463 54.840 0.018 0.000 0.838 57 L CB 0.058 42.176 42.059 0.098 0.000 1.474 57 L HN 0.853 nan 8.230 nan 0.000 0.514 58 G N 0.088 108.585 108.800 -0.505 0.000 2.764 58 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 58 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 58 G C -0.359 174.122 174.900 -0.699 0.000 1.258 58 G CA 0.029 44.345 45.100 -1.307 0.000 0.846 58 G HN 1.148 nan 8.290 nan 0.000 0.596 59 H N -0.150 118.644 119.070 -0.460 0.000 3.192 59 H HA 0.349 4.905 4.556 -0.000 0.000 0.247 59 H C -0.306 174.846 175.328 -0.294 0.000 1.203 59 H CA 0.119 55.971 56.048 -0.328 0.000 0.973 59 H CB 0.368 30.187 29.762 0.095 0.000 2.500 59 H HN 0.578 nan 8.280 nan 0.000 0.678 60 E N 1.617 121.567 120.200 -0.417 0.000 2.220 60 E HA 0.722 5.072 4.350 -0.000 0.000 0.256 60 E C -1.059 175.425 176.600 -0.194 0.000 0.881 60 E CA -0.742 55.521 56.400 -0.228 0.000 0.766 60 E CB 2.331 31.922 29.700 -0.181 0.000 1.187 60 E HN 0.510 nan 8.360 nan 0.000 0.419 61 A N 1.844 124.565 122.820 -0.166 0.000 2.608 61 A HA 0.661 4.980 4.320 -0.000 0.000 0.292 61 A C -1.331 176.258 177.584 0.007 0.000 1.066 61 A CA -0.775 51.217 52.037 -0.075 0.000 0.676 61 A CB 1.650 20.573 19.000 -0.127 0.000 1.277 61 A HN 0.464 nan 8.150 nan 0.000 0.413 62 V N -0.432 119.526 119.914 0.074 0.000 2.709 62 V HA 1.034 5.154 4.120 -0.000 0.000 0.308 62 V C -0.027 176.146 176.094 0.131 0.000 1.062 62 V CA 0.608 62.964 62.300 0.092 0.000 0.901 62 V CB 1.253 33.119 31.823 0.071 0.000 1.003 62 V HN 2.256 nan 8.190 nan 0.000 0.425 63 G N 4.092 112.974 108.800 0.136 0.000 2.706 63 G HA2 0.675 4.635 3.960 -0.000 0.000 0.307 63 G HA3 0.675 4.635 3.960 -0.000 0.000 0.307 63 G C -1.327 173.611 174.900 0.064 0.000 1.307 63 G CA -0.224 44.939 45.100 0.106 0.000 0.790 63 G HN 1.306 nan 8.290 nan 0.000 0.503 64 E N -0.455 119.762 120.200 0.028 0.000 2.187 64 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 64 E C -0.690 175.915 176.600 0.010 0.000 0.896 64 E CA -0.836 55.586 56.400 0.036 0.000 0.766 64 E CB 2.218 31.947 29.700 0.048 0.000 1.142 64 E HN 0.253 nan 8.360 nan 0.000 0.408 65 V N 4.256 124.184 119.914 0.024 0.000 2.557 65 V HA -0.079 4.041 4.120 -0.000 0.000 0.301 65 V C 0.850 176.957 176.094 0.023 0.000 1.026 65 V CA 0.133 62.436 62.300 0.006 0.000 1.137 65 V CB 0.977 32.829 31.823 0.048 0.000 0.917 65 V HN 0.810 nan 8.190 nan 0.000 0.484 66 V N 3.904 123.820 119.914 0.003 0.000 3.085 66 V HA 0.162 4.282 4.120 -0.000 0.000 0.245 66 V C 0.603 176.680 176.094 -0.028 0.000 1.114 66 V CA 1.307 63.613 62.300 0.010 0.000 1.108 66 V CB 0.294 32.137 31.823 0.033 0.000 0.798 66 V HN 1.109 nan 8.190 nan 0.000 0.471 67 E N -0.215 119.958 120.200 -0.044 0.000 2.380 67 E HA 0.548 4.898 4.350 -0.000 0.000 0.281 67 E C -1.435 175.145 176.600 -0.033 0.000 0.999 67 E CA -0.693 55.682 56.400 -0.042 0.000 0.800 67 E CB 2.324 31.981 29.700 -0.072 0.000 1.228 67 E HN -0.013 nan 8.360 nan 0.000 0.436 68 V N -0.572 119.333 119.914 -0.015 0.000 2.962 68 V HA 0.907 5.027 4.120 -0.000 0.000 0.313 68 V C 0.619 176.699 176.094 -0.023 0.000 1.099 68 V CA -0.295 62.001 62.300 -0.008 0.000 0.971 68 V CB 1.373 33.217 31.823 0.036 0.000 1.028 68 V HN 0.928 nan 8.190 nan 0.000 0.430 69 G N 1.192 109.972 108.800 -0.034 0.000 2.664 69 G HA2 0.320 4.279 3.960 -0.000 0.000 0.242 69 G HA3 0.320 4.279 3.960 -0.000 0.000 0.242 69 G C 1.059 175.900 174.900 -0.099 0.000 1.225 69 G CA 0.217 45.273 45.100 -0.074 0.000 0.849 69 G HN 1.805 nan 8.290 nan 0.000 0.581 70 S N -0.829 114.794 115.700 -0.129 0.000 2.584 70 S HA -0.023 4.447 4.470 -0.000 0.000 0.240 70 S C 1.155 175.660 174.600 -0.159 0.000 0.975 70 S CA 1.286 59.414 58.200 -0.119 0.000 0.949 70 S CB 0.106 63.240 63.200 -0.110 0.000 0.761 70 S HN 0.566 nan 8.310 nan 0.000 0.536 71 E N 0.464 120.510 120.200 -0.257 0.000 2.526 71 E HA 0.266 4.616 4.350 -0.000 0.000 0.208 71 E C -0.445 176.106 176.600 -0.082 0.000 0.997 71 E CA -0.030 56.195 56.400 -0.291 0.000 0.961 71 E CB 1.035 30.210 29.700 -0.874 0.000 1.030 71 E HN 0.341 nan 8.360 nan 0.000 0.483 72 V N 2.794 122.693 119.914 -0.024 0.000 2.397 72 V HA 0.017 4.137 4.120 -0.000 0.000 0.262 72 V C 1.236 177.379 176.094 0.082 0.000 1.047 72 V CA 0.597 62.951 62.300 0.090 0.000 1.003 72 V CB 0.628 32.515 31.823 0.107 0.000 1.037 72 V HN 0.068 nan 8.190 nan 0.000 0.480 73 K N 1.941 122.394 120.400 0.090 0.000 2.284 73 K HA 0.085 4.404 4.320 -0.000 0.000 0.198 73 K C 0.636 177.238 176.600 0.003 0.000 1.048 73 K CA 0.483 56.796 56.287 0.042 0.000 0.987 73 K CB 0.358 32.880 32.500 0.037 0.000 0.800 73 K HN 0.565 nan 8.250 nan 0.000 0.486 74 D N -0.363 120.029 120.400 -0.014 0.000 2.402 74 D HA 0.119 4.759 4.640 -0.000 0.000 0.216 74 D C -0.818 175.150 176.300 -0.554 0.000 1.128 74 D CA 0.284 54.132 54.000 -0.253 0.000 0.833 74 D CB 0.466 41.048 40.800 -0.362 0.000 0.971 74 D HN -0.010 nan 8.370 nan 0.000 0.503 75 F N 1.021 121.014 119.950 0.071 0.000 2.730 75 F HA 0.274 4.801 4.527 -0.000 0.000 0.335 75 F C 0.169 176.002 175.800 0.055 0.000 1.212 75 F CA -1.024 57.019 58.000 0.071 0.000 1.016 75 F CB 1.432 40.425 39.000 -0.013 0.000 1.290 75 F HN -0.470 nan 8.300 nan 0.000 0.495 76 K N 2.880 123.412 120.400 0.220 0.000 2.090 76 K HA 0.600 4.920 4.320 -0.000 0.000 0.249 76 K C -2.790 173.888 176.600 0.131 0.000 0.995 76 K CA -1.998 54.368 56.287 0.131 0.000 0.914 76 K CB 0.556 33.106 32.500 0.085 0.000 1.057 76 K HN 0.147 nan 8.250 nan 0.000 0.462 77 P HA 0.065 nan 4.420 nan 0.000 0.275 77 P C 0.372 177.715 177.300 0.072 0.000 1.227 77 P CA 0.442 63.581 63.100 0.064 0.000 0.781 77 P CB 0.865 32.585 31.700 0.034 0.000 0.906 78 G N 1.592 110.437 108.800 0.074 0.000 2.232 78 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 78 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 78 G C -0.229 174.731 174.900 0.100 0.000 0.996 78 G CA -0.426 44.718 45.100 0.073 0.000 0.626 78 G HN 0.503 nan 8.290 nan 0.000 0.509 79 D N 1.361 121.847 120.400 0.143 0.000 2.425 79 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 79 D C 0.911 177.321 176.300 0.183 0.000 1.147 79 D CA 0.146 54.275 54.000 0.215 0.000 0.879 79 D CB 0.489 41.510 40.800 0.369 0.000 1.179 79 D HN 0.308 nan 8.370 nan 0.000 0.456 80 R N 1.400 122.012 120.500 0.185 0.000 2.234 80 R HA 0.398 4.738 4.340 -0.000 0.000 0.324 80 R C -0.351 176.050 176.300 0.168 0.000 1.054 80 R CA -0.578 55.608 56.100 0.144 0.000 0.912 80 R CB 0.793 31.166 30.300 0.122 0.000 1.030 80 R HN 0.314 nan 8.270 nan 0.000 0.455 81 V N -0.006 119.972 119.914 0.106 0.000 2.876 81 V HA 0.509 4.628 4.120 -0.000 0.000 0.312 81 V C -0.302 175.827 176.094 0.058 0.000 1.085 81 V CA -1.024 61.316 62.300 0.067 0.000 0.945 81 V CB 2.233 34.008 31.823 -0.079 0.000 1.017 81 V HN 0.329 nan 8.190 nan 0.000 0.428 82 V N 4.080 124.025 119.914 0.053 0.000 2.385 82 V HA 0.398 4.518 4.120 -0.000 0.000 0.269 82 V C 0.162 176.273 176.094 0.029 0.000 1.043 82 V CA -0.309 62.020 62.300 0.049 0.000 0.906 82 V CB 1.243 33.099 31.823 0.055 0.000 0.995 82 V HN 0.754 nan 8.190 nan 0.000 0.467 83 V N 8.682 128.618 119.914 0.036 0.000 2.370 83 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 83 V C -1.915 174.205 176.094 0.043 0.000 1.029 83 V CA -1.783 60.544 62.300 0.045 0.000 0.870 83 V CB 1.728 33.585 31.823 0.056 0.000 0.984 83 V HN 0.735 nan 8.190 nan 0.000 0.451 84 P HA 0.141 nan 4.420 nan 0.000 0.271 84 P C 0.506 177.893 177.300 0.146 0.000 1.216 84 P CA -0.131 63.019 63.100 0.084 0.000 0.771 84 P CB 1.507 33.260 31.700 0.087 0.000 0.864 85 A N 3.809 126.691 122.820 0.104 0.000 2.076 85 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 85 A C 1.042 178.717 177.584 0.153 0.000 1.160 85 A CA 1.277 53.414 52.037 0.168 0.000 0.653 85 A CB -0.707 18.337 19.000 0.073 0.000 0.801 85 A HN 0.509 nan 8.150 nan 0.000 0.455 86 I N 0.423 121.034 120.570 0.068 0.000 2.362 86 I HA 0.282 4.451 4.170 -0.000 0.000 0.289 86 I C 0.223 176.369 176.117 0.048 0.000 0.994 86 I CA 0.123 61.444 61.300 0.035 0.000 1.158 86 I CB 1.952 39.943 38.000 -0.016 0.000 1.315 86 I HN 0.125 nan 8.210 nan 0.000 0.451 87 T N 4.914 119.454 114.554 -0.022 0.000 3.317 87 T HA 0.491 4.841 4.350 -0.000 0.000 0.361 87 T C -2.614 172.016 174.700 -0.117 0.000 1.499 87 T CA -1.802 60.284 62.100 -0.023 0.000 1.529 87 T CB 0.613 69.439 68.868 -0.070 0.000 0.997 87 T HN 0.220 nan 8.240 nan 0.000 0.624 88 P HA 0.244 nan 4.420 nan 0.000 0.273 88 P C -0.892 176.171 177.300 -0.395 0.000 1.250 88 P CA -0.157 62.709 63.100 -0.390 0.000 0.793 88 P CB 0.739 32.061 31.700 -0.629 0.000 1.011 89 D N 0.109 120.334 120.400 -0.291 0.000 2.347 89 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 89 D C 0.206 176.388 176.300 -0.196 0.000 1.149 89 D CA -0.489 53.426 54.000 -0.142 0.000 0.850 89 D CB -0.135 40.620 40.800 -0.075 0.000 1.061 89 D HN 0.359 nan 8.370 nan 0.000 0.487 90 W N 1.710 122.987 121.300 -0.039 0.000 2.982 90 W HA -0.002 4.658 4.660 -0.000 0.000 0.239 90 W C 0.727 177.225 176.519 -0.035 0.000 1.303 90 W CA -0.325 56.999 57.345 -0.035 0.000 1.448 90 W CB -0.017 29.410 29.460 -0.055 0.000 1.133 90 W HN 0.039 nan 8.180 nan 0.000 0.698 91 R N 1.004 121.558 120.500 0.090 0.000 2.664 91 R HA 0.243 4.582 4.340 -0.000 0.000 0.281 91 R C -0.021 176.290 176.300 0.018 0.000 1.383 91 R CA 0.084 56.215 56.100 0.051 0.000 1.563 91 R CB 0.314 30.622 30.300 0.014 0.000 1.131 91 R HN -0.072 nan 8.270 nan 0.000 0.599 92 T N -3.719 110.847 114.554 0.020 0.000 2.754 92 T HA 0.168 4.518 4.350 -0.000 0.000 0.296 92 T C 1.214 175.929 174.700 0.025 0.000 1.205 92 T CA -0.530 61.574 62.100 0.007 0.000 1.009 92 T CB 1.457 70.314 68.868 -0.017 0.000 1.368 92 T HN 0.117 nan 8.240 nan 0.000 0.509 93 S N 0.031 115.745 115.700 0.023 0.000 2.387 93 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 93 S C 1.558 176.190 174.600 0.054 0.000 1.026 93 S CA 1.005 59.227 58.200 0.035 0.000 0.972 93 S CB -0.742 62.474 63.200 0.026 0.000 0.814 93 S HN 0.746 nan 8.310 nan 0.000 0.477 94 E N 1.550 121.781 120.200 0.052 0.000 2.118 94 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 94 E C 2.056 178.716 176.600 0.102 0.000 0.992 94 E CA 0.998 57.454 56.400 0.093 0.000 0.804 94 E CB -0.690 29.060 29.700 0.084 0.000 0.741 94 E HN 0.392 nan 8.360 nan 0.000 0.458 95 V N 0.846 120.796 119.914 0.062 0.000 2.515 95 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 95 V C 1.901 178.061 176.094 0.110 0.000 1.058 95 V CA 1.683 64.036 62.300 0.088 0.000 1.064 95 V CB -0.394 31.492 31.823 0.105 0.000 0.675 95 V HN 0.312 nan 8.190 nan 0.000 0.461 96 Q N -0.737 119.116 119.800 0.088 0.000 2.472 96 Q HA 0.017 4.357 4.340 -0.000 0.000 0.208 96 Q C 2.029 178.072 176.000 0.072 0.000 0.958 96 Q CA 0.461 56.310 55.803 0.076 0.000 0.932 96 Q CB 0.074 28.848 28.738 0.061 0.000 1.007 96 Q HN 0.582 nan 8.270 nan 0.000 0.508 97 R N -0.946 119.609 120.500 0.091 0.000 2.308 97 R HA 0.117 4.456 4.340 -0.000 0.000 0.202 97 R C 0.686 177.009 176.300 0.038 0.000 0.898 97 R CA 0.599 56.770 56.100 0.118 0.000 1.046 97 R CB 0.965 31.389 30.300 0.206 0.000 1.026 97 R HN 0.252 nan 8.270 nan 0.000 0.512 98 G N 0.893 109.663 108.800 -0.050 0.000 2.164 98 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.212 98 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.212 98 G C -0.539 173.943 174.900 -0.697 0.000 1.031 98 G CA -0.423 44.504 45.100 -0.288 0.000 0.730 98 G HN 0.322 nan 8.290 nan 0.000 0.501 99 Y N 0.899 121.223 120.300 0.040 0.000 2.497 99 Y HA 0.289 4.839 4.550 -0.000 0.000 0.333 99 Y C 1.567 177.378 175.900 -0.149 0.000 1.046 99 Y CA -0.630 57.447 58.100 -0.037 0.000 1.160 99 Y CB -0.317 38.190 38.460 0.078 0.000 1.123 99 Y HN 0.483 nan 8.280 nan 0.000 0.638 100 H N -1.329 117.682 119.070 -0.097 0.000 2.489 100 H HA -0.135 4.421 4.556 -0.000 0.000 0.295 100 H C 0.582 175.710 175.328 -0.334 0.000 1.082 100 H CA 1.543 57.382 56.048 -0.348 0.000 1.295 100 H CB 0.194 29.514 29.762 -0.737 0.000 1.380 100 H HN 0.452 nan 8.280 nan 0.000 0.548 101 Q N 0.807 120.191 119.800 -0.694 0.000 2.291 101 Q HA -0.089 4.250 4.340 -0.000 0.000 0.206 101 Q C 0.533 176.107 176.000 -0.710 0.000 0.976 101 Q CA 1.419 56.825 55.803 -0.661 0.000 0.875 101 Q CB -0.032 28.238 28.738 -0.778 0.000 0.927 101 Q HN 0.800 nan 8.270 nan 0.000 0.450 102 H N -1.763 117.246 119.070 -0.101 0.000 2.492 102 H HA 0.298 4.854 4.556 -0.000 0.000 0.264 102 H C -0.586 174.697 175.328 -0.075 0.000 1.150 102 H CA -0.345 55.658 56.048 -0.074 0.000 0.962 102 H CB 0.652 30.375 29.762 -0.065 0.000 1.766 102 H HN -0.063 nan 8.280 nan 0.000 0.589 103 S N 1.123 116.780 115.700 -0.072 0.000 2.519 103 S HA 0.288 4.758 4.470 -0.000 0.000 0.310 103 S C 1.427 175.983 174.600 -0.075 0.000 1.201 103 S CA 0.838 58.982 58.200 -0.093 0.000 1.179 103 S CB -0.652 62.420 63.200 -0.213 0.000 1.104 103 S HN 0.903 nan 8.310 nan 0.000 0.527 104 G N 2.781 111.558 108.800 -0.038 0.000 2.144 104 G HA2 0.173 4.133 3.960 -0.000 0.000 0.218 104 G HA3 0.173 4.133 3.960 -0.000 0.000 0.218 104 G C 0.762 175.644 174.900 -0.031 0.000 0.988 104 G CA -0.159 44.917 45.100 -0.040 0.000 0.659 104 G HN 1.945 nan 8.290 nan 0.000 0.522 105 G N -1.327 107.469 108.800 -0.007 0.000 2.340 105 G HA2 0.444 4.403 3.960 -0.000 0.000 0.527 105 G HA3 0.444 4.403 3.960 -0.000 0.000 0.527 105 G C -0.174 174.754 174.900 0.046 0.000 1.381 105 G CA 0.046 45.145 45.100 -0.003 0.000 1.001 105 G HN 1.417 nan 8.290 nan 0.000 0.626 106 M N 1.501 121.117 119.600 0.026 0.000 2.327 106 M HA 0.366 4.845 4.480 -0.000 0.000 0.353 106 M C 1.348 177.747 176.300 0.164 0.000 1.539 106 M CA 0.600 55.951 55.300 0.086 0.000 1.039 106 M CB -0.463 32.122 32.600 -0.026 0.000 1.967 106 M HN 1.092 nan 8.290 nan 0.000 0.459 107 L N 3.243 124.705 121.223 0.398 0.000 4.625 107 L HA -0.326 4.014 4.340 -0.000 0.000 0.428 107 L C 1.253 178.130 176.870 0.011 0.000 1.129 107 L CA 0.516 55.438 54.840 0.137 0.000 0.978 107 L CB -2.239 39.901 42.059 0.135 0.000 2.043 107 L HN 0.927 nan 8.230 nan 0.000 0.847 108 A N 0.023 122.830 122.820 -0.022 0.000 2.209 108 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 108 A C 2.043 179.561 177.584 -0.111 0.000 1.158 108 A CA 1.508 53.496 52.037 -0.082 0.000 0.742 108 A CB -0.397 18.561 19.000 -0.070 0.000 0.790 108 A HN 0.587 nan 8.150 nan 0.000 0.472 109 G N -1.944 106.782 108.800 -0.123 0.000 2.572 109 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.216 109 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.216 109 G C 0.343 175.216 174.900 -0.044 0.000 1.133 109 G CA 0.203 45.219 45.100 -0.140 0.000 0.791 109 G HN 0.555 nan 8.290 nan 0.000 0.538 110 W N 2.403 123.558 121.300 -0.241 0.000 2.316 110 W HA 0.581 5.240 4.660 -0.000 0.000 0.339 110 W C 0.647 177.025 176.519 -0.234 0.000 1.002 110 W CA -1.972 55.228 57.345 -0.241 0.000 1.465 110 W CB 0.536 29.838 29.460 -0.263 0.000 1.300 110 W HN -0.042 nan 8.180 nan 0.000 0.378 111 K N 3.831 124.155 120.400 -0.126 0.000 2.172 111 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 111 K C 0.310 176.742 176.600 -0.281 0.000 1.040 111 K CA 0.244 56.337 56.287 -0.323 0.000 0.974 111 K CB -0.261 32.000 32.500 -0.399 0.000 0.857 111 K HN -0.000 nan 8.250 nan 0.000 0.464 112 F N 3.087 123.030 119.950 -0.012 0.000 2.593 112 F HA -0.140 4.387 4.527 -0.000 0.000 0.393 112 F C 1.188 176.996 175.800 0.015 0.000 1.037 112 F CA 0.801 58.804 58.000 0.004 0.000 1.195 112 F CB -0.223 38.807 39.000 0.050 0.000 1.034 112 F HN 0.326 nan 8.300 nan 0.000 0.552 113 S N 0.506 116.293 115.700 0.145 0.000 3.476 113 S HA -0.342 4.128 4.470 -0.000 0.000 0.309 113 S C 0.588 175.076 174.600 -0.186 0.000 1.222 113 S CA 1.273 59.514 58.200 0.068 0.000 0.922 113 S CB -1.931 61.447 63.200 0.297 0.000 1.023 113 S HN 0.875 nan 8.310 nan 0.000 0.591 114 N N 0.668 119.110 118.700 -0.430 0.000 2.802 114 N HA 0.246 4.986 4.740 -0.000 0.000 0.254 114 N C 0.750 175.992 175.510 -0.448 0.000 1.012 114 N CA 1.413 54.020 53.050 -0.738 0.000 0.986 114 N CB 0.651 38.212 38.487 -1.542 0.000 1.711 114 N HN 1.216 nan 8.380 nan 0.000 0.581 115 V N -2.203 117.489 119.914 -0.370 0.000 3.047 115 V HA 0.577 4.697 4.120 -0.000 0.000 0.374 115 V C -0.379 175.604 176.094 -0.185 0.000 1.399 115 V CA -0.498 61.655 62.300 -0.246 0.000 1.251 115 V CB -0.188 31.491 31.823 -0.239 0.000 1.228 115 V HN 0.259 nan 8.190 nan 0.000 0.589 116 K N 0.150 120.457 120.400 -0.155 0.000 2.610 116 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 116 K C -1.655 174.949 176.600 0.006 0.000 0.964 116 K CA -0.565 55.668 56.287 -0.090 0.000 0.859 116 K CB 2.302 34.712 32.500 -0.151 0.000 1.434 116 K HN 0.231 nan 8.250 nan 0.000 0.410 117 D N 1.447 121.888 120.400 0.069 0.000 2.455 117 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 117 D C 0.485 176.936 176.300 0.253 0.000 1.138 117 D CA 0.600 54.678 54.000 0.130 0.000 0.877 117 D CB 1.228 42.115 40.800 0.145 0.000 1.187 117 D HN 0.663 nan 8.370 nan 0.000 0.451 118 G N 0.074 108.971 108.800 0.162 0.000 2.489 118 G HA2 0.244 4.204 3.960 -0.000 0.000 0.271 118 G HA3 0.244 4.204 3.960 -0.000 0.000 0.271 118 G C 1.125 175.930 174.900 -0.157 0.000 1.427 118 G CA -0.116 45.014 45.100 0.051 0.000 1.057 118 G HN 0.373 nan 8.290 nan 0.000 0.532 119 V N -3.220 116.350 119.914 -0.573 0.000 3.623 119 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 119 V C 0.616 176.729 176.094 0.032 0.000 1.248 119 V CA 0.224 62.197 62.300 -0.545 0.000 1.156 119 V CB -0.768 30.449 31.823 -1.010 0.000 0.870 119 V HN 0.283 nan 8.190 nan 0.000 0.453 120 F N 2.949 122.930 119.950 0.050 0.000 2.833 120 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 120 F C 1.095 177.055 175.800 0.267 0.000 1.184 120 F CA -0.833 57.215 58.000 0.080 0.000 1.328 120 F CB -0.300 38.676 39.000 -0.039 0.000 1.440 120 F HN 0.286 nan 8.300 nan 0.000 0.569 121 G N -0.535 108.618 108.800 0.589 0.000 2.658 121 G HA2 0.322 4.282 3.960 -0.000 0.000 0.292 121 G HA3 0.322 4.282 3.960 -0.000 0.000 0.292 121 G C 0.431 175.614 174.900 0.471 0.000 1.320 121 G CA -0.532 44.921 45.100 0.588 0.000 0.933 121 G HN 0.207 nan 8.290 nan 0.000 0.476 122 E N -0.985 119.295 120.200 0.133 0.000 2.160 122 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 122 E C -0.334 175.898 176.600 -0.614 0.000 0.991 122 E CA 1.262 57.426 56.400 -0.394 0.000 0.810 122 E CB 0.011 29.470 29.700 -0.403 0.000 0.742 122 E HN 0.338 nan 8.360 nan 0.000 0.466 123 F N -1.354 118.644 119.950 0.080 0.000 2.643 123 F HA 0.403 4.929 4.527 -0.000 0.000 0.314 123 F C -0.677 175.198 175.800 0.126 0.000 1.096 123 F CA -1.370 56.619 58.000 -0.018 0.000 0.953 123 F CB 1.644 40.623 39.000 -0.034 0.000 1.345 123 F HN -0.198 nan 8.300 nan 0.000 0.468 124 F N -1.036 119.113 119.950 0.332 0.000 2.662 124 F HA 0.636 5.162 4.527 -0.000 0.000 0.312 124 F C -1.319 174.664 175.800 0.306 0.000 1.113 124 F CA -1.323 56.845 58.000 0.281 0.000 0.951 124 F CB 1.038 40.137 39.000 0.165 0.000 1.344 124 F HN 0.556 nan 8.300 nan 0.000 0.462 125 H N 0.080 119.518 119.070 0.613 0.000 2.483 125 H HA 0.829 5.385 4.556 -0.000 0.000 0.338 125 H C -1.636 174.024 175.328 0.554 0.000 1.152 125 H CA -0.726 55.580 56.048 0.430 0.000 1.264 125 H CB 1.806 31.725 29.762 0.261 0.000 1.510 125 H HN 0.651 nan 8.280 nan 0.000 0.530 126 V N 6.123 126.006 119.914 -0.051 0.000 2.488 126 V HA 0.127 4.247 4.120 -0.000 0.000 0.293 126 V C -0.640 175.389 176.094 -0.108 0.000 1.027 126 V CA -1.099 61.272 62.300 0.118 0.000 0.862 126 V CB 1.213 33.145 31.823 0.182 0.000 1.008 126 V HN 0.965 nan 8.190 nan 0.000 0.428 127 N N 3.271 122.043 118.700 0.120 0.000 2.530 127 N HA 0.097 4.837 4.740 -0.000 0.000 0.273 127 N C -0.057 175.528 175.510 0.126 0.000 1.173 127 N CA -0.136 53.020 53.050 0.177 0.000 0.967 127 N CB 1.238 39.839 38.487 0.189 0.000 1.109 127 N HN 0.665 nan 8.380 nan 0.000 0.453 128 D N 0.183 120.676 120.400 0.156 0.000 2.956 128 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 128 D C 1.047 177.422 176.300 0.125 0.000 1.141 128 D CA 0.708 54.809 54.000 0.169 0.000 0.820 128 D CB -0.803 40.120 40.800 0.204 0.000 0.988 128 D HN 0.740 nan 8.370 nan 0.000 0.417 129 A N 2.058 124.936 122.820 0.097 0.000 1.873 129 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 129 A C 1.831 179.468 177.584 0.089 0.000 1.193 129 A CA 1.998 54.039 52.037 0.008 0.000 0.629 129 A CB -0.118 18.892 19.000 0.017 0.000 0.826 129 A HN 0.502 nan 8.150 nan 0.000 0.447 130 D N -0.911 119.624 120.400 0.226 0.000 2.310 130 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 130 D C 1.615 177.980 176.300 0.107 0.000 0.965 130 D CA 0.934 55.095 54.000 0.267 0.000 0.879 130 D CB -0.094 40.809 40.800 0.173 0.000 0.921 130 D HN 0.399 nan 8.370 nan 0.000 0.510 131 M N -0.525 119.085 119.600 0.017 0.000 2.421 131 M HA 0.075 4.555 4.480 -0.000 0.000 0.258 131 M C 0.570 176.847 176.300 -0.037 0.000 1.122 131 M CA 0.330 55.526 55.300 -0.173 0.000 1.078 131 M CB 0.402 32.803 32.600 -0.331 0.000 1.380 131 M HN -0.148 nan 8.290 nan 0.000 0.499 132 N N 0.331 119.071 118.700 0.068 0.000 2.197 132 N HA 0.370 5.110 4.740 -0.000 0.000 0.228 132 N C -0.507 174.998 175.510 -0.007 0.000 1.212 132 N CA 0.165 53.277 53.050 0.104 0.000 0.883 132 N CB 1.829 40.416 38.487 0.168 0.000 1.107 132 N HN 0.234 nan 8.380 nan 0.000 0.519 133 L N 0.388 121.533 121.223 -0.131 0.000 2.370 133 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 133 L C -0.652 176.155 176.870 -0.106 0.000 1.002 133 L CA -0.981 53.657 54.840 -0.335 0.000 0.818 133 L CB 2.231 43.664 42.059 -1.044 0.000 1.325 133 L HN -0.138 nan 8.230 nan 0.000 0.418 134 A N 0.716 123.513 122.820 -0.038 0.000 2.374 134 A HA 0.583 4.903 4.320 -0.000 0.000 0.305 134 A C -1.163 176.510 177.584 0.148 0.000 1.053 134 A CA -0.540 51.571 52.037 0.124 0.000 0.726 134 A CB 0.560 19.614 19.000 0.091 0.000 1.229 134 A HN 0.807 nan 8.150 nan 0.000 0.431 135 H N 0.684 119.938 119.070 0.306 0.000 2.964 135 H HA 0.249 4.805 4.556 -0.000 0.000 0.328 135 H C -0.063 175.337 175.328 0.119 0.000 1.030 135 H CA 0.461 56.646 56.048 0.228 0.000 1.445 135 H CB 0.768 30.606 29.762 0.128 0.000 1.449 135 H HN 0.535 nan 8.280 nan 0.000 0.581 136 L N 6.851 128.217 121.223 0.238 0.000 2.261 136 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 136 L C -2.342 174.603 176.870 0.126 0.000 1.059 136 L CA -1.983 52.947 54.840 0.150 0.000 0.816 136 L CB 0.375 42.509 42.059 0.125 0.000 1.191 136 L HN 0.476 nan 8.230 nan 0.000 0.431 137 P HA 0.102 nan 4.420 nan 0.000 0.268 137 P C 0.042 177.413 177.300 0.118 0.000 1.204 137 P CA -0.153 63.005 63.100 0.097 0.000 0.768 137 P CB 0.439 32.210 31.700 0.118 0.000 0.842 138 K N 2.095 122.555 120.400 0.100 0.000 2.211 138 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 138 K C 0.705 177.355 176.600 0.084 0.000 1.047 138 K CA 1.581 57.917 56.287 0.083 0.000 0.935 138 K CB -0.295 32.243 32.500 0.064 0.000 0.728 138 K HN 0.273 nan 8.250 nan 0.000 0.452 139 E N 0.526 120.796 120.200 0.116 0.000 2.472 139 E HA 0.018 4.368 4.350 -0.000 0.000 0.200 139 E C -0.410 176.222 176.600 0.054 0.000 1.046 139 E CA 0.467 56.908 56.400 0.070 0.000 0.871 139 E CB -0.010 29.717 29.700 0.046 0.000 0.806 139 E HN 0.284 nan 8.360 nan 0.000 0.533 140 I N 1.563 122.187 120.570 0.090 0.000 2.330 140 I HA 0.231 4.400 4.170 -0.000 0.000 0.289 140 I C -2.266 173.887 176.117 0.061 0.000 1.001 140 I CA -2.752 58.594 61.300 0.077 0.000 1.193 140 I CB 1.273 39.337 38.000 0.106 0.000 1.345 140 I HN -0.199 nan 8.210 nan 0.000 0.461 141 P HA 0.182 nan 4.420 nan 0.000 0.269 141 P C 1.027 178.351 177.300 0.041 0.000 1.215 141 P CA -0.325 62.797 63.100 0.037 0.000 0.780 141 P CB 0.703 32.418 31.700 0.025 0.000 0.898 142 L N 1.226 122.472 121.223 0.039 0.000 2.012 142 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 142 L C 2.055 178.945 176.870 0.032 0.000 1.073 142 L CA 1.834 56.699 54.840 0.041 0.000 0.748 142 L CB -0.786 41.299 42.059 0.043 0.000 0.891 142 L HN 0.501 nan 8.230 nan 0.000 0.431 143 E N 0.010 120.223 120.200 0.022 0.000 2.209 143 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 143 E C 2.152 178.761 176.600 0.015 0.000 0.993 143 E CA 1.189 57.596 56.400 0.011 0.000 0.819 143 E CB -0.132 29.566 29.700 -0.003 0.000 0.745 143 E HN 0.550 nan 8.360 nan 0.000 0.477 144 A N 1.076 123.912 122.820 0.025 0.000 1.911 144 A HA 0.203 4.523 4.320 -0.000 0.000 0.212 144 A C 2.343 179.947 177.584 0.033 0.000 1.189 144 A CA 0.890 52.947 52.037 0.034 0.000 0.639 144 A CB -0.353 18.674 19.000 0.046 0.000 0.839 144 A HN 0.252 nan 8.150 nan 0.000 0.449 145 A N -0.496 122.347 122.820 0.039 0.000 1.940 145 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 145 A C 2.146 179.743 177.584 0.022 0.000 1.176 145 A CA 1.713 53.775 52.037 0.041 0.000 0.631 145 A CB -0.971 18.061 19.000 0.054 0.000 0.814 145 A HN 0.840 nan 8.150 nan 0.000 0.446 146 V N -0.279 119.645 119.914 0.017 0.000 3.444 146 V HA -0.095 4.025 4.120 -0.000 0.000 0.271 146 V C 1.764 177.846 176.094 -0.020 0.000 1.188 146 V CA 1.401 63.702 62.300 0.002 0.000 1.168 146 V CB -0.584 31.246 31.823 0.012 0.000 0.810 146 V HN 0.512 nan 8.190 nan 0.000 0.500 147 M N -0.914 118.674 119.600 -0.021 0.000 2.541 147 M HA 0.167 4.647 4.480 -0.000 0.000 0.252 147 M C 1.807 178.057 176.300 -0.083 0.000 1.125 147 M CA 1.185 56.456 55.300 -0.048 0.000 1.091 147 M CB -0.368 32.213 32.600 -0.032 0.000 1.420 147 M HN 0.347 nan 8.290 nan 0.000 0.486 148 I N 0.352 120.886 120.570 -0.059 0.000 2.333 148 I HA -0.133 4.037 4.170 -0.000 0.000 0.246 148 I C -0.568 175.506 176.117 -0.071 0.000 1.106 148 I CA 0.963 62.219 61.300 -0.073 0.000 1.411 148 I CB -1.741 36.249 38.000 -0.017 0.000 1.082 148 I HN 0.124 nan 8.210 nan 0.000 0.420 149 P HA -0.183 nan 4.420 nan 0.000 0.216 149 P C 0.818 178.091 177.300 -0.045 0.000 1.150 149 P CA 1.741 64.823 63.100 -0.030 0.000 0.843 149 P CB 0.157 31.841 31.700 -0.027 0.000 0.787 150 D N -3.979 116.380 120.400 -0.069 0.000 2.559 150 D HA 0.046 4.686 4.640 -0.000 0.000 0.296 150 D C 1.712 177.938 176.300 -0.123 0.000 1.118 150 D CA 0.301 54.252 54.000 -0.081 0.000 0.967 150 D CB -0.497 40.292 40.800 -0.019 0.000 1.607 150 D HN -0.301 nan 8.370 nan 0.000 0.493 151 M N 0.374 119.896 119.600 -0.130 0.000 2.067 151 M HA -0.008 4.472 4.480 -0.000 0.000 0.260 151 M C 2.363 178.505 176.300 -0.264 0.000 1.069 151 M CA 1.328 56.533 55.300 -0.158 0.000 1.117 151 M CB -1.087 31.433 32.600 -0.134 0.000 1.334 151 M HN 0.226 nan 8.290 nan 0.000 0.407 152 M N -0.771 118.616 119.600 -0.354 0.000 2.200 152 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 152 M C 2.183 178.018 176.300 -0.776 0.000 1.066 152 M CA 1.633 56.495 55.300 -0.729 0.000 1.127 152 M CB -0.159 32.059 32.600 -0.637 0.000 1.379 152 M HN 0.330 nan 8.290 nan 0.000 0.420 153 T N -0.837 113.503 114.554 -0.357 0.000 2.951 153 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 153 T C 1.427 176.079 174.700 -0.080 0.000 1.073 153 T CA 1.914 63.912 62.100 -0.169 0.000 1.134 153 T CB -0.142 68.672 68.868 -0.090 0.000 0.884 153 T HN 0.460 nan 8.240 nan 0.000 0.479 154 T N 0.117 114.603 114.554 -0.114 0.000 2.814 154 T HA 0.165 4.515 4.350 -0.000 0.000 0.254 154 T C 2.094 176.816 174.700 0.036 0.000 1.037 154 T CA 0.997 63.075 62.100 -0.036 0.000 1.143 154 T CB -0.873 67.946 68.868 -0.083 0.000 0.866 154 T HN 0.472 nan 8.240 nan 0.000 0.431 155 G N 1.049 109.833 108.800 -0.026 0.000 2.442 155 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.219 155 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.219 155 G C 1.210 176.263 174.900 0.255 0.000 1.141 155 G CA 0.509 45.647 45.100 0.063 0.000 0.763 155 G HN 0.373 nan 8.290 nan 0.000 0.554 156 F N 0.196 120.163 119.950 0.027 0.000 2.259 156 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 156 F C 2.243 178.100 175.800 0.094 0.000 1.088 156 F CA 0.416 58.443 58.000 0.046 0.000 1.358 156 F CB -1.070 37.961 39.000 0.052 0.000 1.040 156 F HN 0.317 nan 8.300 nan 0.000 0.505 157 H N -0.270 118.912 119.070 0.187 0.000 2.423 157 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 157 H C 2.352 177.735 175.328 0.092 0.000 1.075 157 H CA 0.906 57.023 56.048 0.115 0.000 1.342 157 H CB -0.082 29.720 29.762 0.067 0.000 1.395 157 H HN 0.299 nan 8.280 nan 0.000 0.530 158 G N 0.552 109.421 108.800 0.114 0.000 2.480 158 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 158 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 158 G C 1.915 176.820 174.900 0.008 0.000 1.200 158 G CA 1.215 46.338 45.100 0.040 0.000 0.782 158 G HN 0.496 nan 8.290 nan 0.000 0.554 159 A N 0.774 123.622 122.820 0.046 0.000 1.948 159 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 159 A C 2.197 179.771 177.584 -0.017 0.000 1.177 159 A CA 2.191 54.236 52.037 0.012 0.000 0.636 159 A CB -0.443 18.557 19.000 -0.000 0.000 0.815 159 A HN 0.544 nan 8.150 nan 0.000 0.449 160 E N -0.317 119.868 120.200 -0.026 0.000 2.072 160 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 160 E C 1.903 178.439 176.600 -0.106 0.000 0.985 160 E CA 1.035 57.401 56.400 -0.056 0.000 0.801 160 E CB -0.281 29.403 29.700 -0.028 0.000 0.750 160 E HN 0.629 nan 8.360 nan 0.000 0.452 161 L N 0.666 121.771 121.223 -0.196 0.000 2.201 161 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 161 L C 2.446 179.286 176.870 -0.049 0.000 1.105 161 L CA 0.583 55.335 54.840 -0.147 0.000 0.775 161 L CB -0.369 41.582 42.059 -0.180 0.000 0.913 161 L HN 0.141 nan 8.230 nan 0.000 0.440 162 A N -1.231 121.569 122.820 -0.034 0.000 2.121 162 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 162 A C 0.676 178.262 177.584 0.003 0.000 1.154 162 A CA 0.823 52.858 52.037 -0.003 0.000 0.679 162 A CB -0.226 18.775 19.000 0.002 0.000 0.795 162 A HN 0.522 nan 8.150 nan 0.000 0.458 163 D N -0.600 119.797 120.400 -0.005 0.000 2.699 163 D HA -0.138 4.501 4.640 -0.000 0.000 0.239 163 D C -0.279 176.023 176.300 0.002 0.000 1.136 163 D CA 0.683 54.684 54.000 0.002 0.000 0.668 163 D CB -1.373 39.435 40.800 0.013 0.000 1.060 163 D HN 0.315 nan 8.370 nan 0.000 0.429 164 I N 0.848 121.416 120.570 -0.003 0.000 2.752 164 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 164 I C 1.262 177.375 176.117 -0.005 0.000 1.188 164 I CA 0.667 61.965 61.300 -0.004 0.000 1.427 164 I CB 0.214 38.208 38.000 -0.010 0.000 1.365 164 I HN 0.007 nan 8.210 nan 0.000 0.585 165 E N 5.153 125.351 120.200 -0.003 0.000 2.227 165 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 165 E C -0.760 175.836 176.600 -0.006 0.000 0.907 165 E CA -1.072 55.325 56.400 -0.005 0.000 0.786 165 E CB 2.147 31.846 29.700 -0.002 0.000 1.191 165 E HN 0.348 nan 8.360 nan 0.000 0.411 166 L N 1.818 123.037 121.223 -0.008 0.000 2.653 166 L HA -0.133 4.207 4.340 -0.000 0.000 0.288 166 L C 1.448 178.314 176.870 -0.006 0.000 1.243 166 L CA 1.254 56.089 54.840 -0.009 0.000 0.906 166 L CB -0.430 41.623 42.059 -0.009 0.000 1.154 166 L HN 1.096 nan 8.230 nan 0.000 0.498 167 G N 2.013 110.809 108.800 -0.006 0.000 2.212 167 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.266 167 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.266 167 G C 0.504 175.403 174.900 -0.001 0.000 0.978 167 G CA 0.159 45.257 45.100 -0.004 0.000 0.632 167 G HN 1.039 nan 8.290 nan 0.000 0.537 168 A N 0.247 123.067 122.820 -0.000 0.000 2.445 168 A HA 0.630 4.950 4.320 -0.000 0.000 0.242 168 A C 0.910 178.497 177.584 0.006 0.000 1.075 168 A CA 1.365 53.404 52.037 0.003 0.000 0.777 168 A CB 0.329 19.332 19.000 0.004 0.000 1.013 168 A HN 1.833 nan 8.150 nan 0.000 0.493 169 T N 0.628 115.187 114.554 0.010 0.000 2.749 169 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 169 T C -0.382 174.328 174.700 0.017 0.000 0.970 169 T CA -0.578 61.530 62.100 0.013 0.000 0.980 169 T CB 0.206 69.083 68.868 0.015 0.000 0.924 169 T HN 0.551 nan 8.240 nan 0.000 0.456 170 V N 3.210 123.136 119.914 0.019 0.000 2.732 170 V HA 0.844 4.963 4.120 -0.000 0.000 0.310 170 V C 0.456 176.567 176.094 0.028 0.000 1.053 170 V CA -1.097 61.216 62.300 0.023 0.000 0.957 170 V CB 1.590 33.425 31.823 0.020 0.000 1.018 170 V HN 1.208 nan 8.190 nan 0.000 0.452 171 A N 3.044 125.883 122.820 0.032 0.000 2.304 171 A HA 0.784 5.104 4.320 -0.000 0.000 0.314 171 A C -0.897 176.708 177.584 0.036 0.000 1.187 171 A CA -0.492 51.566 52.037 0.035 0.000 0.810 171 A CB 1.336 20.358 19.000 0.036 0.000 1.183 171 A HN 0.640 nan 8.150 nan 0.000 0.487 172 V N 4.269 124.206 119.914 0.039 0.000 2.347 172 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 172 V C -0.212 175.901 176.094 0.032 0.000 1.021 172 V CA -0.222 62.100 62.300 0.037 0.000 0.847 172 V CB 1.093 32.942 31.823 0.044 0.000 0.990 172 V HN 0.741 nan 8.190 nan 0.000 0.444 173 L N 5.152 126.387 121.223 0.020 0.000 2.259 173 L HA 0.746 5.086 4.340 -0.000 0.000 0.288 173 L C 0.755 177.613 176.870 -0.020 0.000 1.051 173 L CA -0.180 54.660 54.840 0.000 0.000 0.824 173 L CB 0.757 42.814 42.059 -0.003 0.000 1.206 173 L HN 0.919 nan 8.230 nan 0.000 0.429 174 G N 4.167 112.955 108.800 -0.019 0.000 3.380 174 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 174 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 174 G C -0.493 174.416 174.900 0.014 0.000 1.136 174 G CA -0.682 44.403 45.100 -0.024 0.000 1.011 174 G HN 0.780 nan 8.290 nan 0.000 0.471 175 I N 1.380 121.976 120.570 0.043 0.000 2.966 175 I HA 0.570 4.740 4.170 -0.000 0.000 0.323 175 I C 0.983 177.131 176.117 0.052 0.000 1.253 175 I CA -0.263 61.072 61.300 0.058 0.000 1.089 175 I CB 0.112 38.164 38.000 0.086 0.000 1.812 175 I HN 0.541 nan 8.210 nan 0.000 0.534 176 G N 2.743 111.557 108.800 0.023 0.000 2.510 176 G HA2 0.370 4.330 3.960 -0.000 0.000 0.280 176 G HA3 0.370 4.330 3.960 -0.000 0.000 0.280 176 G C -1.377 173.526 174.900 0.006 0.000 1.386 176 G CA -0.936 44.170 45.100 0.009 0.000 1.047 176 G HN 0.202 nan 8.290 nan 0.000 0.527 177 P HA -0.133 nan 4.420 nan 0.000 0.214 177 P C 2.093 179.364 177.300 -0.048 0.000 1.163 177 P CA 1.239 64.325 63.100 -0.023 0.000 0.889 177 P CB -0.094 31.582 31.700 -0.040 0.000 0.790 178 V N 0.745 120.628 119.914 -0.052 0.000 2.255 178 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 178 V C 2.945 179.021 176.094 -0.030 0.000 1.051 178 V CA 2.621 64.888 62.300 -0.056 0.000 1.018 178 V CB -1.986 29.806 31.823 -0.051 0.000 0.641 178 V HN 0.200 nan 8.190 nan 0.000 0.445 179 G N -0.469 108.322 108.800 -0.014 0.000 2.442 179 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 179 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 179 G C 1.590 176.504 174.900 0.024 0.000 1.141 179 G CA 1.078 46.184 45.100 0.010 0.000 0.763 179 G HN 0.479 nan 8.290 nan 0.000 0.554 180 L N -0.138 121.095 121.223 0.017 0.000 2.046 180 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 180 L C 2.976 179.775 176.870 -0.119 0.000 1.077 180 L CA 0.727 55.579 54.840 0.021 0.000 0.747 180 L CB -0.274 41.826 42.059 0.069 0.000 0.896 180 L HN 0.147 nan 8.230 nan 0.000 0.432 181 M N -0.842 118.683 119.600 -0.125 0.000 2.394 181 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 181 M C 2.431 178.812 176.300 0.136 0.000 1.073 181 M CA 1.352 56.599 55.300 -0.088 0.000 1.111 181 M CB -1.116 31.372 32.600 -0.187 0.000 1.401 181 M HN 0.273 nan 8.290 nan 0.000 0.448 182 A N -0.313 122.557 122.820 0.082 0.000 1.929 182 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 182 A C 2.389 180.021 177.584 0.080 0.000 1.176 182 A CA 1.196 53.297 52.037 0.107 0.000 0.628 182 A CB -0.728 18.311 19.000 0.064 0.000 0.816 182 A HN 0.259 nan 8.150 nan 0.000 0.444 183 V N 0.018 119.972 119.914 0.066 0.000 2.295 183 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 183 V C 3.081 179.215 176.094 0.067 0.000 1.049 183 V CA 1.958 64.302 62.300 0.074 0.000 1.024 183 V CB -1.266 30.625 31.823 0.115 0.000 0.648 183 V HN 0.600 nan 8.190 nan 0.000 0.447 184 A N 0.511 123.369 122.820 0.063 0.000 1.883 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 184 A C 2.427 179.974 177.584 -0.061 0.000 1.186 184 A CA 2.163 54.233 52.037 0.055 0.000 0.624 184 A CB -1.362 17.670 19.000 0.054 0.000 0.822 184 A HN 0.538 nan 8.150 nan 0.000 0.444 185 G N -0.459 108.311 108.800 -0.051 0.000 2.480 185 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 185 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 185 G C 1.830 176.648 174.900 -0.137 0.000 1.200 185 G CA 1.899 46.860 45.100 -0.232 0.000 0.782 185 G HN 0.901 nan 8.290 nan 0.000 0.554 186 A N 0.976 123.771 122.820 -0.041 0.000 1.884 186 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 186 A C 2.241 179.799 177.584 -0.043 0.000 1.197 186 A CA 2.572 54.593 52.037 -0.027 0.000 0.637 186 A CB -0.628 18.374 19.000 0.004 0.000 0.827 186 A HN 0.458 nan 8.150 nan 0.000 0.450 187 K N -0.432 119.946 120.400 -0.036 0.000 2.103 187 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 187 K C 1.722 178.282 176.600 -0.067 0.000 1.048 187 K CA 1.518 57.783 56.287 -0.036 0.000 0.930 187 K CB -0.331 32.161 32.500 -0.014 0.000 0.716 187 K HN 0.491 nan 8.250 nan 0.000 0.444 188 L N 0.439 121.587 121.223 -0.124 0.000 2.465 188 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 188 L C 1.731 178.528 176.870 -0.120 0.000 1.145 188 L CA 0.385 55.131 54.840 -0.157 0.000 0.834 188 L CB -0.049 41.821 42.059 -0.315 0.000 0.944 188 L HN 0.090 nan 8.230 nan 0.000 0.451 189 R N 0.032 120.474 120.500 -0.096 0.000 2.393 189 R HA 0.241 4.581 4.340 -0.000 0.000 0.244 189 R C 0.988 177.263 176.300 -0.041 0.000 0.920 189 R CA 0.582 56.643 56.100 -0.065 0.000 1.076 189 R CB 0.346 30.612 30.300 -0.056 0.000 1.119 189 R HN 0.289 nan 8.270 nan 0.000 0.524 190 G N 0.828 109.604 108.800 -0.040 0.000 2.142 190 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 190 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 190 G C 0.208 175.097 174.900 -0.018 0.000 1.015 190 G CA 0.111 45.195 45.100 -0.026 0.000 0.716 190 G HN 0.507 nan 8.290 nan 0.000 0.508 191 A N -0.267 122.542 122.820 -0.018 0.000 2.425 191 A HA 0.762 5.082 4.320 -0.000 0.000 0.249 191 A C 1.491 179.071 177.584 -0.005 0.000 1.084 191 A CA 1.226 53.258 52.037 -0.009 0.000 0.781 191 A CB 0.563 19.560 19.000 -0.005 0.000 1.019 191 A HN 1.517 nan 8.150 nan 0.000 0.490 192 G N 0.877 109.677 108.800 -0.001 0.000 2.672 192 G HA2 0.181 4.140 3.960 -0.000 0.000 0.200 192 G HA3 0.181 4.140 3.960 -0.000 0.000 0.200 192 G C 0.722 175.625 174.900 0.005 0.000 1.819 192 G CA -0.074 45.026 45.100 0.000 0.000 0.902 192 G HN 0.888 nan 8.290 nan 0.000 0.512 193 R N 0.119 120.624 120.500 0.008 0.000 2.491 193 R HA 0.381 4.721 4.340 -0.000 0.000 0.283 193 R C -0.898 175.413 176.300 0.017 0.000 1.072 193 R CA 0.093 56.201 56.100 0.013 0.000 1.048 193 R CB 0.055 30.363 30.300 0.014 0.000 0.983 193 R HN 0.261 nan 8.270 nan 0.000 0.450 194 I N 6.034 126.617 120.570 0.022 0.000 2.468 194 I HA 0.242 4.411 4.170 -0.000 0.000 0.285 194 I C -0.878 175.261 176.117 0.036 0.000 1.039 194 I CA -0.841 60.476 61.300 0.029 0.000 1.074 194 I CB 1.934 39.954 38.000 0.033 0.000 1.228 194 I HN 0.520 nan 8.210 nan 0.000 0.436 195 I N 5.983 126.575 120.570 0.037 0.000 2.307 195 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 195 I C 0.511 176.658 176.117 0.049 0.000 1.021 195 I CA 0.051 61.376 61.300 0.042 0.000 1.224 195 I CB 1.479 39.503 38.000 0.039 0.000 1.376 195 I HN 0.573 nan 8.210 nan 0.000 0.470 196 A N 6.355 129.209 122.820 0.057 0.000 2.301 196 A HA 0.811 5.131 4.320 -0.000 0.000 0.312 196 A C -0.459 177.168 177.584 0.072 0.000 1.182 196 A CA -0.498 51.578 52.037 0.066 0.000 0.826 196 A CB 0.838 19.885 19.000 0.078 0.000 1.134 196 A HN 0.439 nan 8.150 nan 0.000 0.501 197 V N 2.018 121.976 119.914 0.074 0.000 2.448 197 V HA 0.821 4.940 4.120 -0.000 0.000 0.295 197 V C 0.675 176.846 176.094 0.128 0.000 1.025 197 V CA 0.568 62.928 62.300 0.098 0.000 0.859 197 V CB 0.900 32.766 31.823 0.072 0.000 0.988 197 V HN 1.509 nan 8.190 nan 0.000 0.431 198 G N 2.910 111.837 108.800 0.211 0.000 2.428 198 G HA2 0.543 4.503 3.960 -0.000 0.000 0.305 198 G HA3 0.543 4.503 3.960 -0.000 0.000 0.305 198 G C -0.054 174.994 174.900 0.247 0.000 1.260 198 G CA 0.405 45.673 45.100 0.280 0.000 0.853 198 G HN 1.084 nan 8.290 nan 0.000 0.480 199 S N -1.954 113.840 115.700 0.157 0.000 2.348 199 S HA 0.247 4.716 4.470 -0.000 0.000 0.276 199 S C 0.550 175.156 174.600 0.010 0.000 1.027 199 S CA -0.015 58.188 58.200 0.005 0.000 1.386 199 S CB 0.218 63.297 63.200 -0.202 0.000 1.122 199 S HN 0.551 nan 8.310 nan 0.000 0.573 200 R N 2.685 123.212 120.500 0.046 0.000 2.399 200 R HA 0.248 4.588 4.340 -0.000 0.000 0.324 200 R C -1.978 174.341 176.300 0.031 0.000 1.030 200 R CA -1.525 54.594 56.100 0.032 0.000 0.984 200 R CB 0.349 30.674 30.300 0.042 0.000 0.961 200 R HN 0.195 nan 8.270 nan 0.000 0.433 201 P HA -0.252 nan 4.420 nan 0.000 0.217 201 P C 1.141 178.456 177.300 0.025 0.000 1.162 201 P CA 1.099 64.210 63.100 0.019 0.000 0.901 201 P CB 0.187 31.893 31.700 0.009 0.000 0.793 202 V N -0.847 119.082 119.914 0.025 0.000 2.324 202 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 202 V C 2.527 178.644 176.094 0.039 0.000 1.060 202 V CA 2.138 64.454 62.300 0.026 0.000 1.042 202 V CB -1.576 30.265 31.823 0.031 0.000 0.650 202 V HN 0.235 nan 8.190 nan 0.000 0.450 203 C N -0.872 118.457 119.300 0.049 0.000 2.446 203 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 203 C C 2.749 177.788 174.990 0.082 0.000 1.275 203 C CA 0.594 59.654 59.018 0.069 0.000 1.727 203 C CB -0.769 27.012 27.740 0.068 0.000 2.010 203 C HN 0.440 nan 8.230 nan 0.000 0.486 204 V N 1.528 121.482 119.914 0.067 0.000 2.295 204 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 204 V C 2.111 178.247 176.094 0.069 0.000 1.049 204 V CA 2.329 64.670 62.300 0.068 0.000 1.024 204 V CB -0.740 31.113 31.823 0.051 0.000 0.648 204 V HN 0.456 nan 8.190 nan 0.000 0.447 205 D N 0.353 120.784 120.400 0.052 0.000 2.144 205 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 205 D C 2.191 178.529 176.300 0.064 0.000 0.984 205 D CA 1.599 55.626 54.000 0.044 0.000 0.834 205 D CB -0.357 40.452 40.800 0.016 0.000 0.955 205 D HN 0.451 nan 8.370 nan 0.000 0.465 206 A N 0.855 123.719 122.820 0.074 0.000 1.933 206 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 206 A C 2.297 180.019 177.584 0.229 0.000 1.175 206 A CA 2.075 54.182 52.037 0.116 0.000 0.628 206 A CB -0.656 18.438 19.000 0.156 0.000 0.814 206 A HN 0.234 nan 8.150 nan 0.000 0.444 207 A N 0.029 122.969 122.820 0.200 0.000 1.873 207 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 207 A C 2.088 179.774 177.584 0.169 0.000 1.186 207 A CA 1.752 53.917 52.037 0.213 0.000 0.616 207 A CB -0.478 18.609 19.000 0.145 0.000 0.823 207 A HN 0.529 nan 8.150 nan 0.000 0.442 208 K N -1.617 118.853 120.400 0.118 0.000 2.074 208 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 208 K C 1.959 178.601 176.600 0.070 0.000 1.048 208 K CA 1.915 58.251 56.287 0.082 0.000 0.926 208 K CB -0.434 32.105 32.500 0.066 0.000 0.713 208 K HN 0.659 nan 8.250 nan 0.000 0.444 209 Y N 0.015 120.279 120.300 -0.060 0.000 2.242 209 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 209 Y C 1.435 177.227 175.900 -0.180 0.000 1.137 209 Y CA 1.397 59.397 58.100 -0.166 0.000 1.181 209 Y CB -0.028 38.248 38.460 -0.307 0.000 0.989 209 Y HN 0.018 nan 8.280 nan 0.000 0.527 210 Y N -0.301 120.018 120.300 0.031 0.000 2.490 210 Y HA 0.277 4.827 4.550 -0.000 0.000 0.281 210 Y C 1.821 177.684 175.900 -0.062 0.000 1.174 210 Y CA 0.529 58.601 58.100 -0.046 0.000 1.295 210 Y CB 0.449 38.977 38.460 0.113 0.000 1.062 210 Y HN 0.271 nan 8.280 nan 0.000 0.522 211 G N -1.363 107.478 108.800 0.068 0.000 2.559 211 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.202 211 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.202 211 G C 0.200 175.128 174.900 0.046 0.000 0.992 211 G CA -0.450 44.672 45.100 0.036 0.000 0.764 211 G HN 0.426 nan 8.290 nan 0.000 0.525 212 A N 0.974 123.836 122.820 0.071 0.000 2.511 212 A HA 0.567 4.887 4.320 -0.000 0.000 0.242 212 A C 1.524 179.132 177.584 0.041 0.000 1.069 212 A CA 1.729 53.803 52.037 0.062 0.000 0.763 212 A CB 0.276 19.323 19.000 0.078 0.000 1.001 212 A HN 1.341 nan 8.150 nan 0.000 0.498 213 T N -1.119 113.456 114.554 0.034 0.000 2.971 213 T HA 0.324 4.673 4.350 -0.000 0.000 0.252 213 T C -0.146 174.570 174.700 0.027 0.000 1.022 213 T CA 0.679 62.794 62.100 0.025 0.000 0.980 213 T CB -0.186 68.694 68.868 0.019 0.000 1.044 213 T HN 0.626 nan 8.240 nan 0.000 0.501 214 D N 0.040 120.460 120.400 0.034 0.000 2.661 214 D HA 0.671 5.310 4.640 -0.000 0.000 0.228 214 D C -1.754 174.571 176.300 0.043 0.000 1.210 214 D CA -0.539 53.482 54.000 0.034 0.000 0.826 214 D CB 1.835 42.654 40.800 0.032 0.000 1.542 214 D HN 0.030 nan 8.370 nan 0.000 0.447 215 I N 1.250 121.845 120.570 0.043 0.000 2.478 215 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 215 I C -1.090 175.058 176.117 0.052 0.000 1.042 215 I CA -0.674 60.657 61.300 0.052 0.000 1.067 215 I CB 2.099 40.129 38.000 0.050 0.000 1.233 215 I HN 0.175 nan 8.210 nan 0.000 0.431 216 V N 6.300 126.254 119.914 0.065 0.000 2.347 216 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 216 V C 0.034 176.188 176.094 0.100 0.000 1.021 216 V CA -0.749 61.593 62.300 0.072 0.000 0.847 216 V CB 1.497 33.364 31.823 0.074 0.000 0.990 216 V HN 0.731 nan 8.190 nan 0.000 0.444 217 N N 3.024 121.768 118.700 0.073 0.000 2.434 217 N HA 0.257 4.997 4.740 -0.000 0.000 0.272 217 N C 0.072 175.624 175.510 0.070 0.000 1.040 217 N CA -0.692 52.390 53.050 0.054 0.000 0.956 217 N CB 0.731 39.204 38.487 -0.024 0.000 1.108 217 N HN 0.758 nan 8.380 nan 0.000 0.481 218 Y N 2.624 122.935 120.300 0.018 0.000 2.871 218 Y HA 0.339 4.888 4.550 -0.000 0.000 0.378 218 Y C -0.374 175.535 175.900 0.015 0.000 1.069 218 Y CA -0.314 57.797 58.100 0.018 0.000 1.662 218 Y CB -0.177 38.295 38.460 0.020 0.000 1.561 218 Y HN 0.398 nan 8.280 nan 0.000 0.483 219 K N 0.192 120.501 120.400 -0.153 0.000 2.817 219 K HA 0.157 4.477 4.320 -0.000 0.000 0.183 219 K C -0.989 175.567 176.600 -0.073 0.000 1.145 219 K CA 0.090 56.284 56.287 -0.156 0.000 1.114 219 K CB 0.449 32.786 32.500 -0.273 0.000 0.767 219 K HN 0.251 nan 8.250 nan 0.000 0.453 220 D N 0.304 120.688 120.400 -0.027 0.000 2.602 220 D HA 0.179 4.819 4.640 -0.000 0.000 0.265 220 D C 0.085 176.392 176.300 0.012 0.000 1.454 220 D CA 0.128 54.123 54.000 -0.008 0.000 0.795 220 D CB 1.664 42.462 40.800 -0.004 0.000 1.140 220 D HN 0.325 nan 8.370 nan 0.000 0.486 221 G N 0.736 109.550 108.800 0.023 0.000 2.357 221 G HA2 0.046 4.006 3.960 -0.000 0.000 0.643 221 G HA3 0.046 4.006 3.960 -0.000 0.000 0.643 221 G C -2.945 171.988 174.900 0.056 0.000 1.358 221 G CA -1.273 43.848 45.100 0.034 0.000 0.986 221 G HN -0.145 nan 8.290 nan 0.000 0.620 222 P HA 0.314 nan 4.420 nan 0.000 0.268 222 P C 1.433 178.772 177.300 0.065 0.000 1.205 222 P CA -0.652 62.485 63.100 0.062 0.000 0.771 222 P CB 0.538 32.266 31.700 0.046 0.000 0.858 223 I N 2.718 123.334 120.570 0.076 0.000 2.091 223 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 223 I C 2.213 178.360 176.117 0.051 0.000 1.061 223 I CA 1.828 63.170 61.300 0.070 0.000 1.317 223 I CB -1.437 36.599 38.000 0.060 0.000 1.031 223 I HN 0.527 nan 8.210 nan 0.000 0.401 224 E N 0.823 121.049 120.200 0.044 0.000 2.086 224 E HA -0.305 4.044 4.350 -0.000 0.000 0.205 224 E C 2.192 178.814 176.600 0.036 0.000 1.027 224 E CA 2.119 58.541 56.400 0.038 0.000 0.830 224 E CB -1.051 28.670 29.700 0.035 0.000 0.751 224 E HN 0.416 nan 8.360 nan 0.000 0.456 225 S N 0.873 116.594 115.700 0.035 0.000 2.359 225 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 225 S C 2.139 176.758 174.600 0.031 0.000 1.035 225 S CA 1.751 59.969 58.200 0.031 0.000 1.018 225 S CB -0.154 63.064 63.200 0.029 0.000 0.876 225 S HN 0.361 nan 8.310 nan 0.000 0.448 226 Q N 0.025 119.847 119.800 0.036 0.000 2.050 226 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 226 Q C 2.292 178.313 176.000 0.034 0.000 0.980 226 Q CA 1.774 57.598 55.803 0.036 0.000 0.840 226 Q CB -0.334 28.430 28.738 0.043 0.000 0.898 226 Q HN 0.604 nan 8.270 nan 0.000 0.424 227 I N 0.235 120.827 120.570 0.037 0.000 2.315 227 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 227 I C 2.154 178.289 176.117 0.030 0.000 1.117 227 I CA 0.661 61.982 61.300 0.035 0.000 1.404 227 I CB -0.148 37.875 38.000 0.038 0.000 1.071 227 I HN 0.273 nan 8.210 nan 0.000 0.419 228 M N 0.015 119.632 119.600 0.029 0.000 2.296 228 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 228 M C 1.853 178.166 176.300 0.022 0.000 1.064 228 M CA 1.397 56.712 55.300 0.026 0.000 1.109 228 M CB -1.332 31.283 32.600 0.025 0.000 1.396 228 M HN 0.288 nan 8.290 nan 0.000 0.430 229 N N 0.162 118.876 118.700 0.023 0.000 2.207 229 N HA 0.033 4.773 4.740 -0.000 0.000 0.182 229 N C 1.846 177.367 175.510 0.019 0.000 1.020 229 N CA 0.920 53.982 53.050 0.020 0.000 0.858 229 N CB 0.032 38.531 38.487 0.020 0.000 0.991 229 N HN 0.355 nan 8.380 nan 0.000 0.427 230 L N 0.802 122.038 121.223 0.022 0.000 2.141 230 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 230 L C 1.928 178.810 176.870 0.019 0.000 1.094 230 L CA 1.252 56.105 54.840 0.021 0.000 0.763 230 L CB -0.570 41.504 42.059 0.024 0.000 0.908 230 L HN 0.259 nan 8.230 nan 0.000 0.437 231 T N -4.551 110.015 114.554 0.020 0.000 3.086 231 T HA 0.107 4.456 4.350 -0.000 0.000 0.250 231 T C 0.541 175.251 174.700 0.016 0.000 1.074 231 T CA -0.291 61.819 62.100 0.018 0.000 0.988 231 T CB 0.015 68.895 68.868 0.020 0.000 0.988 231 T HN 0.303 nan 8.240 nan 0.000 0.530 232 E N 0.617 120.826 120.200 0.015 0.000 2.320 232 E HA -0.199 4.151 4.350 -0.000 0.000 0.234 232 E C 1.116 177.724 176.600 0.013 0.000 1.183 232 E CA 0.321 56.729 56.400 0.013 0.000 0.713 232 E CB -1.801 27.906 29.700 0.011 0.000 1.226 232 E HN 0.849 nan 8.360 nan 0.000 0.382 233 G N -0.352 108.457 108.800 0.015 0.000 2.245 233 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.264 233 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.264 233 G C 0.915 175.824 174.900 0.015 0.000 0.985 233 G CA 0.790 45.900 45.100 0.015 0.000 0.625 233 G HN 0.352 nan 8.290 nan 0.000 0.536 234 K N 0.754 121.163 120.400 0.015 0.000 2.228 234 K HA 0.326 4.645 4.320 -0.000 0.000 0.202 234 K C 1.717 178.328 176.600 0.018 0.000 1.051 234 K CA 0.967 57.262 56.287 0.014 0.000 0.960 234 K CB -0.106 32.401 32.500 0.011 0.000 0.743 234 K HN 1.513 nan 8.250 nan 0.000 0.458 235 G N 0.902 109.715 108.800 0.021 0.000 2.681 235 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 235 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 235 G C -0.294 174.621 174.900 0.025 0.000 1.353 235 G CA -0.320 44.795 45.100 0.026 0.000 0.872 235 G HN 0.230 nan 8.290 nan 0.000 0.557 236 V N -3.078 116.854 119.914 0.029 0.000 2.994 236 V HA 0.813 4.933 4.120 -0.000 0.000 0.318 236 V C 0.873 176.984 176.094 0.028 0.000 1.085 236 V CA 0.413 62.730 62.300 0.028 0.000 0.998 236 V CB 1.952 33.794 31.823 0.031 0.000 1.063 236 V HN 0.699 nan 8.190 nan 0.000 0.447 237 D N 1.328 121.743 120.400 0.024 0.000 2.249 237 D HA 0.350 4.990 4.640 -0.000 0.000 0.205 237 D C 0.640 176.958 176.300 0.029 0.000 0.962 237 D CA 1.805 55.818 54.000 0.023 0.000 0.860 237 D CB 0.962 41.772 40.800 0.016 0.000 0.955 237 D HN 0.988 nan 8.370 nan 0.000 0.505 238 A N -0.260 122.579 122.820 0.031 0.000 2.605 238 A HA 0.677 4.996 4.320 -0.000 0.000 0.294 238 A C -1.669 175.937 177.584 0.037 0.000 1.062 238 A CA -0.364 51.695 52.037 0.036 0.000 0.682 238 A CB 1.722 20.739 19.000 0.029 0.000 1.278 238 A HN 0.010 nan 8.150 nan 0.000 0.410 239 A N 1.414 124.259 122.820 0.043 0.000 2.335 239 A HA 0.713 5.033 4.320 -0.000 0.000 0.304 239 A C -0.851 176.758 177.584 0.041 0.000 1.118 239 A CA -0.290 51.772 52.037 0.042 0.000 0.757 239 A CB 0.408 19.436 19.000 0.047 0.000 1.188 239 A HN 0.779 nan 8.150 nan 0.000 0.460 240 I N 3.677 124.269 120.570 0.037 0.000 2.307 240 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 240 I C -0.655 175.483 176.117 0.034 0.000 1.054 240 I CA -0.457 60.864 61.300 0.036 0.000 1.218 240 I CB 0.784 38.804 38.000 0.033 0.000 1.398 240 I HN 0.491 nan 8.210 nan 0.000 0.475 241 I N 5.729 126.325 120.570 0.043 0.000 2.533 241 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 241 I C 0.998 177.115 176.117 0.000 0.000 1.109 241 I CA 0.890 62.211 61.300 0.036 0.000 1.412 241 I CB 1.139 39.193 38.000 0.089 0.000 1.396 241 I HN 0.688 nan 8.210 nan 0.000 0.543 242 A N 4.738 127.542 122.820 -0.027 0.000 2.568 242 A HA 0.756 5.076 4.320 -0.000 0.000 0.287 242 A C 0.356 177.892 177.584 -0.081 0.000 0.967 242 A CA 0.295 52.304 52.037 -0.047 0.000 1.004 242 A CB -0.236 18.753 19.000 -0.018 0.000 1.233 242 A HN 0.936 nan 8.150 nan 0.000 0.513 243 G N -1.996 106.735 108.800 -0.114 0.000 2.350 243 G HA2 0.664 4.623 3.960 -0.000 0.000 0.304 243 G HA3 0.664 4.623 3.960 -0.000 0.000 0.304 243 G C 0.011 174.840 174.900 -0.118 0.000 1.421 243 G CA 0.470 45.493 45.100 -0.128 0.000 0.934 243 G HN 2.269 nan 8.290 nan 0.000 0.632 244 G N -0.465 108.270 108.800 -0.107 0.000 2.462 244 G HA2 0.241 4.201 3.960 -0.000 0.000 0.685 244 G HA3 0.241 4.201 3.960 -0.000 0.000 0.685 244 G C -0.109 174.794 174.900 0.005 0.000 1.295 244 G CA 0.088 45.135 45.100 -0.089 0.000 0.941 244 G HN 1.077 nan 8.290 nan 0.000 0.554 245 N N -0.505 118.209 118.700 0.023 0.000 2.267 245 N HA 0.361 5.101 4.740 -0.000 0.000 0.266 245 N C 1.937 177.558 175.510 0.185 0.000 1.295 245 N CA 0.468 53.562 53.050 0.073 0.000 0.914 245 N CB 0.128 38.633 38.487 0.029 0.000 1.083 245 N HN 1.091 nan 8.380 nan 0.000 0.507 246 A N 0.216 123.096 122.820 0.100 0.000 1.930 246 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 246 A C 1.325 178.876 177.584 -0.055 0.000 1.176 246 A CA 1.648 53.677 52.037 -0.014 0.000 0.632 246 A CB -0.560 18.383 19.000 -0.094 0.000 0.819 246 A HN 0.767 nan 8.150 nan 0.000 0.445 247 D N -0.177 120.212 120.400 -0.019 0.000 2.384 247 D HA -0.120 4.520 4.640 -0.000 0.000 0.222 247 D C 1.246 177.544 176.300 -0.003 0.000 0.976 247 D CA 0.541 54.526 54.000 -0.025 0.000 0.915 247 D CB -0.469 40.323 40.800 -0.014 0.000 0.896 247 D HN 0.313 nan 8.370 nan 0.000 0.523 248 I N 0.128 120.723 120.570 0.041 0.000 2.361 248 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 248 I C 2.053 178.199 176.117 0.048 0.000 1.133 248 I CA 0.813 62.144 61.300 0.052 0.000 1.413 248 I CB -0.380 37.677 38.000 0.095 0.000 1.073 248 I HN 0.038 nan 8.210 nan 0.000 0.424 249 M N 0.870 120.488 119.600 0.030 0.000 2.108 249 M HA -0.159 4.320 4.480 -0.000 0.000 0.261 249 M C 2.186 178.467 176.300 -0.033 0.000 1.066 249 M CA 2.367 57.658 55.300 -0.016 0.000 1.107 249 M CB -0.837 31.687 32.600 -0.127 0.000 1.356 249 M HN 0.243 nan 8.290 nan 0.000 0.406 250 A N -1.326 121.469 122.820 -0.042 0.000 1.969 250 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 250 A C 2.179 179.765 177.584 0.004 0.000 1.169 250 A CA 2.133 54.152 52.037 -0.029 0.000 0.635 250 A CB -1.343 17.638 19.000 -0.032 0.000 0.810 250 A HN 0.600 nan 8.150 nan 0.000 0.445 251 T N 0.369 114.929 114.554 0.010 0.000 2.708 251 T HA -0.030 4.319 4.350 -0.000 0.000 0.266 251 T C 2.262 176.980 174.700 0.031 0.000 1.037 251 T CA 1.590 63.703 62.100 0.021 0.000 1.146 251 T CB -0.474 68.403 68.868 0.016 0.000 0.865 251 T HN 0.596 nan 8.240 nan 0.000 0.435 252 A N 1.122 123.961 122.820 0.031 0.000 1.883 252 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 252 A C 2.564 180.182 177.584 0.057 0.000 1.186 252 A CA 1.571 53.633 52.037 0.043 0.000 0.624 252 A CB -1.088 17.939 19.000 0.046 0.000 0.822 252 A HN 0.364 nan 8.150 nan 0.000 0.444 253 V N -0.022 119.925 119.914 0.055 0.000 2.594 253 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 253 V C 2.305 178.462 176.094 0.105 0.000 1.069 253 V CA 2.264 64.624 62.300 0.101 0.000 1.082 253 V CB -0.680 31.196 31.823 0.089 0.000 0.680 253 V HN 0.548 nan 8.190 nan 0.000 0.469 254 K N 0.387 120.829 120.400 0.071 0.000 2.186 254 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 254 K C 1.977 178.610 176.600 0.056 0.000 1.052 254 K CA 1.374 57.699 56.287 0.063 0.000 0.965 254 K CB -0.109 32.420 32.500 0.048 0.000 0.746 254 K HN 0.645 nan 8.250 nan 0.000 0.457 255 I N -1.189 119.413 120.570 0.052 0.000 3.419 255 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 255 I C 0.705 176.851 176.117 0.048 0.000 1.268 255 I CA -0.312 61.016 61.300 0.046 0.000 1.414 255 I CB 0.109 38.135 38.000 0.042 0.000 1.074 255 I HN -0.225 nan 8.210 nan 0.000 0.457 256 V N 1.986 121.935 119.914 0.059 0.000 2.481 256 V HA 0.393 4.512 4.120 -0.000 0.000 0.286 256 V C 0.381 176.509 176.094 0.057 0.000 1.042 256 V CA -0.918 61.416 62.300 0.058 0.000 0.928 256 V CB 1.252 33.116 31.823 0.069 0.000 0.986 256 V HN 0.440 nan 8.190 nan 0.000 0.462 257 K N 4.528 124.954 120.400 0.043 0.000 2.149 257 K HA 0.477 4.797 4.320 -0.000 0.000 0.245 257 K C -2.612 174.009 176.600 0.035 0.000 1.024 257 K CA -1.434 54.873 56.287 0.034 0.000 0.899 257 K CB -0.224 32.290 32.500 0.022 0.000 1.038 257 K HN 0.484 nan 8.250 nan 0.000 0.496 258 P HA -0.009 nan 4.420 nan 0.000 0.265 258 P C 0.338 177.651 177.300 0.020 0.000 1.193 258 P CA 1.253 64.364 63.100 0.019 0.000 0.765 258 P CB 0.618 32.320 31.700 0.003 0.000 0.823 259 G N 1.814 110.643 108.800 0.048 0.000 2.176 259 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.253 259 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.253 259 G C 0.631 175.558 174.900 0.046 0.000 0.979 259 G CA -0.153 44.971 45.100 0.041 0.000 0.641 259 G HN 0.875 nan 8.290 nan 0.000 0.530 260 G N -1.073 107.759 108.800 0.053 0.000 2.557 260 G HA2 0.609 4.569 3.960 -0.000 0.000 0.292 260 G HA3 0.609 4.569 3.960 -0.000 0.000 0.292 260 G C -0.252 174.693 174.900 0.075 0.000 1.237 260 G CA 0.585 45.717 45.100 0.054 0.000 0.978 260 G HN 0.596 nan 8.290 nan 0.000 0.498 261 T N 0.604 115.198 114.554 0.067 0.000 2.863 261 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 261 T C -0.418 174.325 174.700 0.072 0.000 1.009 261 T CA -0.302 61.843 62.100 0.075 0.000 0.989 261 T CB 1.412 70.313 68.868 0.055 0.000 1.004 261 T HN 0.182 nan 8.240 nan 0.000 0.455 262 I N 3.055 123.675 120.570 0.084 0.000 2.330 262 I HA 0.457 4.627 4.170 -0.000 0.000 0.286 262 I C 0.278 176.431 176.117 0.060 0.000 1.025 262 I CA -0.831 60.512 61.300 0.072 0.000 1.197 262 I CB 0.452 38.498 38.000 0.075 0.000 1.358 262 I HN 0.692 nan 8.210 nan 0.000 0.467 263 A N 5.912 128.761 122.820 0.048 0.000 2.256 263 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 263 A C -0.047 177.568 177.584 0.051 0.000 1.318 263 A CA -0.581 51.478 52.037 0.037 0.000 0.894 263 A CB 0.218 19.224 19.000 0.012 0.000 1.165 263 A HN 0.717 nan 8.150 nan 0.000 0.525 264 N N 1.574 120.318 118.700 0.073 0.000 2.430 264 N HA 0.451 5.190 4.740 -0.000 0.000 0.292 264 N C 0.303 175.865 175.510 0.086 0.000 1.051 264 N CA -0.133 52.976 53.050 0.098 0.000 0.917 264 N CB 1.609 40.203 38.487 0.179 0.000 1.164 264 N HN 0.501 nan 8.380 nan 0.000 0.484 265 V N -0.255 119.690 119.914 0.052 0.000 3.398 265 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 265 V C 0.443 176.529 176.094 -0.013 0.000 1.496 265 V CA -0.534 61.793 62.300 0.045 0.000 1.044 265 V CB -0.881 30.973 31.823 0.051 0.000 0.880 265 V HN 0.615 nan 8.190 nan 0.000 0.443 266 N N 1.489 120.139 118.700 -0.084 0.000 2.444 266 N HA 0.164 4.904 4.740 -0.000 0.000 0.255 266 N C -0.871 174.496 175.510 -0.238 0.000 1.255 266 N CA -0.117 52.792 53.050 -0.236 0.000 0.933 266 N CB 0.600 38.798 38.487 -0.481 0.000 1.143 266 N HN 0.518 nan 8.380 nan 0.000 0.453 267 Y N 3.407 123.507 120.300 -0.333 0.000 2.376 267 Y HA 0.439 4.988 4.550 -0.000 0.000 0.326 267 Y C -1.502 174.294 175.900 -0.173 0.000 0.970 267 Y CA -1.782 56.227 58.100 -0.152 0.000 1.248 267 Y CB -0.425 38.037 38.460 0.004 0.000 1.117 267 Y HN 0.356 nan 8.280 nan 0.000 0.476 268 F N 4.364 124.425 119.950 0.184 0.000 2.504 268 F HA 0.394 4.921 4.527 -0.000 0.000 0.369 268 F C 1.368 177.068 175.800 -0.167 0.000 1.082 268 F CA 0.680 58.656 58.000 -0.041 0.000 1.216 268 F CB 1.205 40.209 39.000 0.008 0.000 1.108 268 F HN 0.780 nan 8.300 nan 0.000 0.554 269 G N 2.247 110.846 108.800 -0.336 0.000 2.939 269 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 269 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 269 G C 0.133 174.936 174.900 -0.161 0.000 1.125 269 G CA -0.061 44.805 45.100 -0.389 0.000 0.766 269 G HN 0.563 nan 8.290 nan 0.000 0.541 270 E N -1.045 119.096 120.200 -0.098 0.000 2.392 270 E HA 0.546 4.896 4.350 -0.000 0.000 0.269 270 E C -0.090 176.501 176.600 -0.016 0.000 0.924 270 E CA -0.507 55.865 56.400 -0.047 0.000 0.784 270 E CB 2.524 32.189 29.700 -0.058 0.000 1.292 270 E HN 0.370 nan 8.360 nan 0.000 0.447 271 G N 0.975 109.763 108.800 -0.021 0.000 2.692 271 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.686 271 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.686 271 G C 0.137 175.016 174.900 -0.035 0.000 1.243 271 G CA 0.057 45.138 45.100 -0.032 0.000 0.782 271 G HN 0.686 nan 8.290 nan 0.000 0.625 272 E N -1.084 119.090 120.200 -0.043 0.000 2.140 272 E HA 0.286 4.635 4.350 -0.000 0.000 0.191 272 E C 1.542 178.102 176.600 -0.066 0.000 0.973 272 E CA 1.341 57.714 56.400 -0.044 0.000 0.829 272 E CB 0.229 29.906 29.700 -0.038 0.000 0.781 272 E HN 1.242 nan 8.360 nan 0.000 0.466 273 V N -1.725 118.137 119.914 -0.087 0.000 3.155 273 V HA 0.557 4.676 4.120 -0.000 0.000 0.313 273 V C -0.781 175.207 176.094 -0.177 0.000 1.162 273 V CA -1.098 61.129 62.300 -0.121 0.000 1.048 273 V CB 1.826 33.586 31.823 -0.104 0.000 1.092 273 V HN -0.026 nan 8.190 nan 0.000 0.447 274 L N 1.557 122.645 121.223 -0.224 0.000 2.372 274 L HA 0.545 4.884 4.340 -0.000 0.000 0.274 274 L C -1.099 175.630 176.870 -0.235 0.000 0.988 274 L CA -0.556 54.102 54.840 -0.304 0.000 0.833 274 L CB 1.700 43.479 42.059 -0.467 0.000 1.236 274 L HN 0.665 nan 8.230 nan 0.000 0.410 275 D N 2.685 122.972 120.400 -0.189 0.000 2.389 275 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 275 D C -0.289 175.905 176.300 -0.177 0.000 1.128 275 D CA 0.122 54.028 54.000 -0.156 0.000 0.884 275 D CB 2.515 43.252 40.800 -0.106 0.000 1.194 275 D HN 0.039 nan 8.370 nan 0.000 0.441 276 V N 4.504 124.301 119.914 -0.194 0.000 2.350 276 V HA 0.224 4.344 4.120 -0.000 0.000 0.285 276 V C -2.127 173.888 176.094 -0.132 0.000 1.014 276 V CA -1.630 60.519 62.300 -0.250 0.000 0.831 276 V CB 1.458 33.006 31.823 -0.458 0.000 1.000 276 V HN 0.379 nan 8.190 nan 0.000 0.433 277 P HA 0.132 nan 4.420 nan 0.000 0.260 277 P C 0.898 178.257 177.300 0.098 0.000 1.207 277 P CA 0.104 63.217 63.100 0.022 0.000 0.780 277 P CB 0.451 32.178 31.700 0.044 0.000 0.789 278 R N 3.657 124.207 120.500 0.083 0.000 2.094 278 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 278 R C 1.533 177.921 176.300 0.148 0.000 1.137 278 R CA 1.617 57.796 56.100 0.132 0.000 0.943 278 R CB -0.442 29.905 30.300 0.079 0.000 0.850 278 R HN 0.389 nan 8.270 nan 0.000 0.433 279 L N 0.058 121.340 121.223 0.097 0.000 2.023 279 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 279 L C 2.171 179.096 176.870 0.091 0.000 1.073 279 L CA 1.317 56.203 54.840 0.076 0.000 0.745 279 L CB -0.360 41.728 42.059 0.050 0.000 0.900 279 L HN 0.147 nan 8.230 nan 0.000 0.435 280 E N -1.072 119.191 120.200 0.105 0.000 2.401 280 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 280 E C 0.967 177.680 176.600 0.188 0.000 1.023 280 E CA 0.651 57.119 56.400 0.113 0.000 0.859 280 E CB -0.107 29.651 29.700 0.097 0.000 0.780 280 E HN 0.430 nan 8.360 nan 0.000 0.523 281 W N 0.528 121.826 121.300 -0.002 0.000 3.151 281 W HA 0.335 4.995 4.660 -0.000 0.000 0.424 281 W C 0.781 177.296 176.519 -0.006 0.000 1.012 281 W CA 0.163 57.505 57.345 -0.005 0.000 2.018 281 W CB -0.025 29.427 29.460 -0.014 0.000 1.087 281 W HN 0.075 nan 8.180 nan 0.000 0.740 282 G N 1.399 110.199 108.800 0.001 0.000 2.379 282 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.297 282 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.297 282 G C 0.830 175.678 174.900 -0.087 0.000 1.004 282 G CA 0.210 45.262 45.100 -0.079 0.000 0.921 282 G HN 0.694 nan 8.290 nan 0.000 0.511 283 C N -2.594 116.718 119.300 0.020 0.000 4.297 283 C HA -0.031 4.429 4.460 -0.000 0.000 0.290 283 C C 2.381 177.370 174.990 -0.002 0.000 1.444 283 C CA 1.565 60.608 59.018 0.042 0.000 1.982 283 C CB -1.703 26.041 27.740 0.007 0.000 1.276 283 C HN 2.752 nan 8.230 nan 0.000 0.797 284 G N -1.588 107.128 108.800 -0.140 0.000 2.159 284 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 284 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 284 G C 0.145 174.657 174.900 -0.646 0.000 0.986 284 G CA 0.448 45.265 45.100 -0.471 0.000 0.651 284 G HN 0.695 nan 8.290 nan 0.000 0.523 285 M N -0.336 118.951 119.600 -0.521 0.000 2.327 285 M HA 0.448 4.928 4.480 -0.000 0.000 0.365 285 M C 1.827 177.920 176.300 -0.344 0.000 0.992 285 M CA 0.580 55.631 55.300 -0.414 0.000 0.985 285 M CB 1.073 33.546 32.600 -0.213 0.000 1.673 285 M HN 0.375 nan 8.290 nan 0.000 0.586 286 A N -0.614 121.954 122.820 -0.421 0.000 2.239 286 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 286 A C 0.682 178.197 177.584 -0.116 0.000 1.171 286 A CA 0.546 52.449 52.037 -0.224 0.000 0.768 286 A CB -0.931 17.941 19.000 -0.212 0.000 0.790 286 A HN 0.678 nan 8.150 nan 0.000 0.478 287 H N -1.217 117.670 119.070 -0.305 0.000 2.861 287 H HA -0.127 4.429 4.556 -0.000 0.000 0.289 287 H C -0.421 174.842 175.328 -0.110 0.000 1.176 287 H CA 1.412 57.350 56.048 -0.184 0.000 1.146 287 H CB -1.260 28.438 29.762 -0.108 0.000 1.330 287 H HN 0.624 nan 8.280 nan 0.000 0.379 288 K N 1.820 122.169 120.400 -0.086 0.000 2.250 288 K HA 0.194 4.514 4.320 -0.000 0.000 0.285 288 K C 0.380 177.152 176.600 0.285 0.000 1.097 288 K CA -0.089 56.268 56.287 0.116 0.000 0.913 288 K CB 0.920 33.540 32.500 0.199 0.000 1.179 288 K HN 0.034 nan 8.250 nan 0.000 0.462 289 T N 3.713 118.388 114.554 0.201 0.000 2.907 289 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 289 T C 0.272 175.087 174.700 0.192 0.000 1.017 289 T CA -0.275 61.948 62.100 0.206 0.000 1.118 289 T CB 0.531 69.475 68.868 0.128 0.000 0.948 289 T HN 0.249 nan 8.240 nan 0.000 0.531 290 I N 3.252 123.920 120.570 0.164 0.000 2.406 290 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 290 I C 0.144 176.295 176.117 0.056 0.000 0.999 290 I CA -0.798 60.551 61.300 0.082 0.000 1.124 290 I CB 1.499 39.498 38.000 -0.002 0.000 1.289 290 I HN 0.541 nan 8.210 nan 0.000 0.441 291 K N 3.589 124.020 120.400 0.052 0.000 2.385 291 K HA 0.852 5.172 4.320 -0.000 0.000 0.248 291 K C -0.324 176.311 176.600 0.059 0.000 0.955 291 K CA -0.939 55.376 56.287 0.047 0.000 0.816 291 K CB 3.211 35.734 32.500 0.040 0.000 1.250 291 K HN 0.837 nan 8.250 nan 0.000 0.434 292 G N 0.299 109.141 108.800 0.070 0.000 2.684 292 G HA2 0.590 4.550 3.960 -0.000 0.000 0.289 292 G HA3 0.590 4.550 3.960 -0.000 0.000 0.289 292 G C -1.127 173.846 174.900 0.121 0.000 1.416 292 G CA -0.598 44.564 45.100 0.103 0.000 1.235 292 G HN 0.669 nan 8.290 nan 0.000 0.576 293 G N 0.356 109.254 108.800 0.163 0.000 2.660 293 G HA2 0.650 4.610 3.960 -0.000 0.000 0.294 293 G HA3 0.650 4.610 3.960 -0.000 0.000 0.294 293 G C -1.372 173.626 174.900 0.164 0.000 1.369 293 G CA -0.869 44.364 45.100 0.221 0.000 0.912 293 G HN 0.952 nan 8.290 nan 0.000 0.479 294 L N 2.038 123.303 121.223 0.070 0.000 2.331 294 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 294 L C 1.265 177.993 176.870 -0.236 0.000 1.106 294 L CA -1.107 53.666 54.840 -0.112 0.000 0.824 294 L CB 0.187 42.132 42.059 -0.189 0.000 1.142 294 L HN 0.821 nan 8.230 nan 0.000 0.443 295 C N 4.793 123.939 119.300 -0.257 0.000 2.597 295 C HA 0.299 4.759 4.460 -0.000 0.000 0.412 295 C C -1.950 172.846 174.990 -0.324 0.000 1.348 295 C CA -1.269 57.556 59.018 -0.322 0.000 1.769 295 C CB -0.780 26.837 27.740 -0.206 0.000 2.641 295 C HN 0.759 nan 8.230 nan 0.000 0.612 296 P HA 0.486 nan 4.420 nan 0.000 0.269 296 P C 0.509 177.871 177.300 0.103 0.000 1.215 296 P CA 0.761 63.844 63.100 -0.029 0.000 0.780 296 P CB 0.607 32.317 31.700 0.018 0.000 0.898 297 G N -0.518 108.472 108.800 0.317 0.000 3.166 297 G HA2 0.695 4.655 3.960 -0.000 0.000 0.267 297 G HA3 0.695 4.655 3.960 -0.000 0.000 0.267 297 G C -0.322 174.637 174.900 0.098 0.000 1.256 297 G CA -0.483 44.699 45.100 0.137 0.000 0.859 297 G HN 0.802 nan 8.290 nan 0.000 0.590 298 G N -1.170 107.721 108.800 0.151 0.000 2.757 298 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.638 298 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.638 298 G C 0.730 175.685 174.900 0.091 0.000 1.344 298 G CA 0.688 45.938 45.100 0.250 0.000 0.855 298 G HN 0.857 nan 8.290 nan 0.000 0.537 299 R N -0.544 119.960 120.500 0.008 0.000 2.055 299 R HA 0.096 4.435 4.340 -0.000 0.000 0.228 299 R C 2.822 179.116 176.300 -0.010 0.000 1.143 299 R CA 1.908 58.003 56.100 -0.008 0.000 0.945 299 R CB -0.454 29.826 30.300 -0.034 0.000 0.841 299 R HN 0.621 nan 8.270 nan 0.000 0.429 300 L N 1.431 122.614 121.223 -0.065 0.000 2.043 300 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 300 L C 2.466 179.350 176.870 0.023 0.000 1.075 300 L CA 1.902 56.724 54.840 -0.029 0.000 0.752 300 L CB -0.606 41.417 42.059 -0.061 0.000 0.891 300 L HN 0.140 nan 8.230 nan 0.000 0.432 301 R N -1.085 119.437 120.500 0.037 0.000 2.105 301 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 301 R C 2.000 178.343 176.300 0.071 0.000 1.135 301 R CA 1.870 58.013 56.100 0.073 0.000 0.967 301 R CB -0.335 30.016 30.300 0.086 0.000 0.861 301 R HN 0.315 nan 8.270 nan 0.000 0.442 302 M N 0.199 119.833 119.600 0.058 0.000 2.156 302 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 302 M C 1.834 178.175 176.300 0.068 0.000 1.067 302 M CA 1.527 56.862 55.300 0.058 0.000 1.131 302 M CB -0.853 31.778 32.600 0.053 0.000 1.368 302 M HN 0.209 nan 8.290 nan 0.000 0.416 303 E N -0.085 120.153 120.200 0.063 0.000 2.110 303 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 303 E C 2.201 178.847 176.600 0.077 0.000 0.988 303 E CA 0.846 57.284 56.400 0.063 0.000 0.804 303 E CB -0.106 29.623 29.700 0.048 0.000 0.745 303 E HN 0.477 nan 8.360 nan 0.000 0.458 304 R N 0.378 120.931 120.500 0.088 0.000 2.092 304 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 304 R C 2.410 178.802 176.300 0.154 0.000 1.119 304 R CA 0.786 56.955 56.100 0.115 0.000 0.970 304 R CB -0.171 30.196 30.300 0.112 0.000 0.864 304 R HN 0.221 nan 8.270 nan 0.000 0.440 305 L N 0.450 121.764 121.223 0.150 0.000 2.179 305 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 305 L C 2.404 179.369 176.870 0.158 0.000 1.096 305 L CA 0.667 55.616 54.840 0.181 0.000 0.779 305 L CB -0.422 41.707 42.059 0.117 0.000 0.922 305 L HN 0.138 nan 8.230 nan 0.000 0.443 306 I N 0.635 121.277 120.570 0.119 0.000 2.118 306 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 306 I C 2.142 178.344 176.117 0.142 0.000 1.070 306 I CA 1.809 63.176 61.300 0.111 0.000 1.327 306 I CB -0.987 37.056 38.000 0.072 0.000 1.034 306 I HN 0.261 nan 8.210 nan 0.000 0.405 307 D N 0.802 121.283 120.400 0.135 0.000 2.133 307 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 307 D C 2.378 178.862 176.300 0.307 0.000 0.997 307 D CA 0.996 55.118 54.000 0.202 0.000 0.840 307 D CB -0.264 40.685 40.800 0.248 0.000 0.947 307 D HN 0.256 nan 8.370 nan 0.000 0.452 308 L N -0.291 121.090 121.223 0.263 0.000 2.131 308 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 308 L C 2.234 179.248 176.870 0.241 0.000 1.092 308 L CA 0.494 55.492 54.840 0.262 0.000 0.759 308 L CB -0.067 42.154 42.059 0.270 0.000 0.903 308 L HN 0.021 nan 8.230 nan 0.000 0.435 309 V N -1.192 118.851 119.914 0.216 0.000 2.488 309 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 309 V C 2.070 178.249 176.094 0.141 0.000 1.046 309 V CA 1.374 63.778 62.300 0.174 0.000 1.053 309 V CB -0.409 31.503 31.823 0.148 0.000 0.679 309 V HN 0.305 nan 8.190 nan 0.000 0.458 310 F N 0.332 120.261 119.950 -0.035 0.000 2.084 310 F HA -0.163 4.363 4.527 -0.000 0.000 0.296 310 F C 1.873 177.538 175.800 -0.225 0.000 1.111 310 F CA 1.600 59.489 58.000 -0.185 0.000 1.224 310 F CB -0.183 38.600 39.000 -0.361 0.000 0.991 310 F HN 0.187 nan 8.300 nan 0.000 0.471 311 Y N 1.653 122.117 120.300 0.273 0.000 2.471 311 Y HA 0.131 4.681 4.550 -0.000 0.000 0.321 311 Y C 0.759 176.696 175.900 0.063 0.000 1.195 311 Y CA -0.265 57.922 58.100 0.145 0.000 1.272 311 Y CB -1.257 37.314 38.460 0.185 0.000 1.097 311 Y HN 0.085 nan 8.280 nan 0.000 0.507 312 K N -0.865 119.607 120.400 0.120 0.000 3.020 312 K HA -0.298 4.022 4.320 -0.000 0.000 0.266 312 K C 0.877 177.551 176.600 0.123 0.000 1.067 312 K CA 0.452 56.796 56.287 0.096 0.000 0.780 312 K CB -0.706 31.822 32.500 0.046 0.000 1.220 312 K HN 0.319 nan 8.250 nan 0.000 0.483 313 R N 0.072 120.665 120.500 0.155 0.000 2.189 313 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 313 R C 0.903 177.283 176.300 0.132 0.000 1.074 313 R CA 0.747 56.920 56.100 0.122 0.000 0.991 313 R CB 0.124 30.495 30.300 0.117 0.000 0.883 313 R HN 0.152 nan 8.270 nan 0.000 0.457 314 V N 0.578 120.603 119.914 0.184 0.000 3.000 314 V HA 0.146 4.266 4.120 -0.000 0.000 0.300 314 V C -1.558 174.695 176.094 0.265 0.000 1.251 314 V CA -1.355 61.096 62.300 0.252 0.000 0.972 314 V CB 2.843 34.862 31.823 0.327 0.000 1.065 314 V HN -0.071 nan 8.190 nan 0.000 0.431 315 D N 4.806 125.419 120.400 0.356 0.000 2.420 315 D HA 0.466 5.106 4.640 -0.000 0.000 0.255 315 D C -1.316 175.215 176.300 0.385 0.000 1.185 315 D CA -1.869 52.315 54.000 0.306 0.000 0.904 315 D CB 2.341 43.298 40.800 0.262 0.000 1.102 315 D HN 0.273 nan 8.370 nan 0.000 0.534 316 P HA -0.165 nan 4.420 nan 0.000 0.222 316 P C 1.301 178.705 177.300 0.173 0.000 1.147 316 P CA 0.634 63.852 63.100 0.196 0.000 0.790 316 P CB 0.163 31.904 31.700 0.069 0.000 0.780 317 S N 0.662 116.438 115.700 0.127 0.000 2.407 317 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 317 S C 1.843 176.463 174.600 0.034 0.000 1.036 317 S CA 1.086 59.321 58.200 0.059 0.000 1.013 317 S CB -0.957 62.261 63.200 0.030 0.000 0.820 317 S HN 0.065 nan 8.310 nan 0.000 0.476 318 K N 1.326 121.754 120.400 0.048 0.000 2.362 318 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 318 K C 1.914 178.549 176.600 0.058 0.000 1.046 318 K CA 0.568 56.823 56.287 -0.053 0.000 0.952 318 K CB -0.657 31.654 32.500 -0.314 0.000 0.753 318 K HN 0.514 nan 8.250 nan 0.000 0.466 319 L N 0.594 121.898 121.223 0.135 0.000 2.179 319 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 319 L C 0.687 177.577 176.870 0.033 0.000 1.096 319 L CA 0.287 55.186 54.840 0.098 0.000 0.779 319 L CB -0.211 41.888 42.059 0.067 0.000 0.922 319 L HN -0.212 nan 8.230 nan 0.000 0.443 320 V N 1.195 121.118 119.914 0.016 0.000 2.397 320 V HA -0.017 4.103 4.120 -0.000 0.000 0.262 320 V C 1.343 177.434 176.094 -0.005 0.000 1.047 320 V CA 0.726 63.021 62.300 -0.010 0.000 1.003 320 V CB 0.503 32.312 31.823 -0.022 0.000 1.037 320 V HN 0.429 nan 8.190 nan 0.000 0.480 321 T N 0.294 114.872 114.554 0.039 0.000 3.023 321 T HA 0.222 4.572 4.350 -0.000 0.000 0.253 321 T C 0.298 175.147 174.700 0.248 0.000 1.038 321 T CA 0.112 62.292 62.100 0.134 0.000 0.962 321 T CB 0.038 69.029 68.868 0.207 0.000 1.018 321 T HN 0.611 nan 8.240 nan 0.000 0.521 322 H N 0.081 119.008 119.070 -0.238 0.000 2.877 322 H HA 0.707 5.263 4.556 -0.000 0.000 0.347 322 H C -1.328 173.624 175.328 -0.627 0.000 1.042 322 H CA -0.944 54.829 56.048 -0.458 0.000 1.276 322 H CB 1.886 31.353 29.762 -0.493 0.000 1.681 322 H HN 0.061 nan 8.280 nan 0.000 0.521 323 V N 4.022 123.582 119.914 -0.591 0.000 2.656 323 V HA 0.566 4.685 4.120 -0.000 0.000 0.307 323 V C -0.906 174.895 176.094 -0.487 0.000 1.051 323 V CA -0.739 61.297 62.300 -0.439 0.000 0.893 323 V CB 1.345 33.062 31.823 -0.177 0.000 0.999 323 V HN 0.484 nan 8.190 nan 0.000 0.426 324 F N 1.970 121.930 119.950 0.017 0.000 2.629 324 F HA 0.822 5.349 4.527 -0.000 0.000 0.316 324 F C 0.004 175.807 175.800 0.005 0.000 1.081 324 F CA -1.154 56.849 58.000 0.005 0.000 0.954 324 F CB 2.024 41.023 39.000 -0.003 0.000 1.337 324 F HN 0.280 nan 8.300 nan 0.000 0.474 325 R N -0.040 120.592 120.500 0.219 0.000 2.664 325 R HA 0.771 5.111 4.340 -0.000 0.000 0.286 325 R C -0.693 175.664 176.300 0.095 0.000 0.967 325 R CA -0.279 55.894 56.100 0.121 0.000 0.933 325 R CB 1.734 32.084 30.300 0.085 0.000 1.146 325 R HN 1.002 nan 8.270 nan 0.000 0.468 326 G N 2.377 111.230 108.800 0.088 0.000 3.209 326 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 326 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 326 G C -0.108 174.856 174.900 0.107 0.000 1.065 326 G CA -0.315 44.836 45.100 0.085 0.000 0.812 326 G HN 0.613 nan 8.290 nan 0.000 0.573 327 F N 1.227 121.175 119.950 -0.002 0.000 2.307 327 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 327 F C 1.975 177.804 175.800 0.049 0.000 1.076 327 F CA 2.227 60.243 58.000 0.028 0.000 1.383 327 F CB 0.310 39.311 39.000 0.002 0.000 1.055 327 F HN 0.515 nan 8.300 nan 0.000 0.526 328 D N -0.449 119.960 120.400 0.015 0.000 2.277 328 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 328 D C 1.494 177.772 176.300 -0.036 0.000 0.962 328 D CA 0.510 54.461 54.000 -0.081 0.000 0.865 328 D CB -0.298 40.425 40.800 -0.128 0.000 0.939 328 D HN 0.336 nan 8.370 nan 0.000 0.510 329 N N 0.766 119.410 118.700 -0.094 0.000 2.494 329 N HA -0.034 4.705 4.740 -0.000 0.000 0.182 329 N C 1.728 177.101 175.510 -0.228 0.000 1.076 329 N CA -0.002 52.952 53.050 -0.159 0.000 0.908 329 N CB 0.091 38.496 38.487 -0.137 0.000 0.967 329 N HN 0.167 nan 8.380 nan 0.000 0.449 330 I N 1.720 122.086 120.570 -0.339 0.000 2.236 330 I HA -0.295 3.874 4.170 -0.000 0.000 0.249 330 I C 2.413 178.059 176.117 -0.785 0.000 1.102 330 I CA 1.334 62.244 61.300 -0.650 0.000 1.365 330 I CB -0.213 37.194 38.000 -0.988 0.000 1.051 330 I HN 0.273 nan 8.210 nan 0.000 0.420 331 E N 0.573 120.285 120.200 -0.814 0.000 2.028 331 E HA -0.267 4.083 4.350 -0.000 0.000 0.190 331 E C 2.338 178.763 176.600 -0.292 0.000 0.984 331 E CA 1.102 56.969 56.400 -0.888 0.000 0.800 331 E CB -0.136 29.157 29.700 -0.678 0.000 0.758 331 E HN 0.338 nan 8.360 nan 0.000 0.448 332 K N 0.216 120.488 120.400 -0.214 0.000 2.034 332 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 332 K C 2.075 178.625 176.600 -0.084 0.000 1.051 332 K CA 1.562 57.749 56.287 -0.165 0.000 0.931 332 K CB -0.303 32.005 32.500 -0.321 0.000 0.715 332 K HN 0.204 nan 8.250 nan 0.000 0.446 333 A N 0.727 123.519 122.820 -0.048 0.000 1.877 333 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 333 A C 2.022 179.617 177.584 0.019 0.000 1.186 333 A CA 1.521 53.617 52.037 0.098 0.000 0.620 333 A CB -0.845 18.237 19.000 0.136 0.000 0.822 333 A HN 0.519 nan 8.150 nan 0.000 0.443 334 F N 0.251 120.089 119.950 -0.186 0.000 2.069 334 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 334 F C 2.279 178.087 175.800 0.013 0.000 1.113 334 F CA 2.194 60.140 58.000 -0.090 0.000 1.214 334 F CB -0.208 38.710 39.000 -0.137 0.000 0.978 334 F HN 0.103 nan 8.300 nan 0.000 0.474 335 M N -0.354 119.286 119.600 0.067 0.000 2.213 335 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 335 M C 2.255 178.499 176.300 -0.093 0.000 1.062 335 M CA 1.157 56.458 55.300 0.001 0.000 1.105 335 M CB -1.566 31.082 32.600 0.079 0.000 1.385 335 M HN 0.335 nan 8.290 nan 0.000 0.417 336 L N 0.058 121.243 121.223 -0.063 0.000 2.079 336 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 336 L C 2.357 179.150 176.870 -0.129 0.000 1.081 336 L CA 1.708 56.511 54.840 -0.061 0.000 0.752 336 L CB -0.617 41.443 42.059 0.002 0.000 0.896 336 L HN 0.212 nan 8.230 nan 0.000 0.433 337 M N -1.118 118.373 119.600 -0.182 0.000 2.394 337 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 337 M C 2.073 178.227 176.300 -0.244 0.000 1.073 337 M CA 1.355 56.524 55.300 -0.218 0.000 1.111 337 M CB -0.362 32.087 32.600 -0.253 0.000 1.401 337 M HN 0.168 nan 8.290 nan 0.000 0.448 338 K N 0.368 120.599 120.400 -0.282 0.000 1.980 338 K HA -0.108 4.211 4.320 -0.000 0.000 0.208 338 K C -0.601 175.889 176.600 -0.183 0.000 1.043 338 K CA 1.690 57.828 56.287 -0.249 0.000 0.938 338 K CB -0.173 32.160 32.500 -0.277 0.000 0.724 338 K HN 0.401 nan 8.250 nan 0.000 0.438 339 D N 2.021 122.329 120.400 -0.152 0.000 2.493 339 D HA 0.103 4.742 4.640 -0.000 0.000 0.235 339 D C -0.959 175.292 176.300 -0.083 0.000 1.117 339 D CA -0.436 53.498 54.000 -0.110 0.000 0.930 339 D CB 0.967 41.709 40.800 -0.097 0.000 1.010 339 D HN -0.119 nan 8.370 nan 0.000 0.514 340 K N 3.688 124.040 120.400 -0.080 0.000 2.255 340 K HA 0.044 4.364 4.320 -0.000 0.000 0.269 340 K C -1.777 174.797 176.600 -0.044 0.000 1.158 340 K CA -0.638 55.608 56.287 -0.069 0.000 1.155 340 K CB -0.310 32.155 32.500 -0.057 0.000 0.889 340 K HN 0.488 nan 8.250 nan 0.000 0.440 341 P HA 0.061 nan 4.420 nan 0.000 0.270 341 P C 0.328 177.627 177.300 -0.001 0.000 1.223 341 P CA -0.272 62.823 63.100 -0.008 0.000 0.785 341 P CB 0.843 32.555 31.700 0.020 0.000 0.923 342 K N 0.508 120.915 120.400 0.012 0.000 2.211 342 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 342 K C 1.016 177.632 176.600 0.026 0.000 1.047 342 K CA 1.619 57.915 56.287 0.015 0.000 0.935 342 K CB -0.204 32.303 32.500 0.012 0.000 0.728 342 K HN 0.601 nan 8.250 nan 0.000 0.452 343 D N 0.489 120.919 120.400 0.050 0.000 2.463 343 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 343 D C -0.193 176.180 176.300 0.122 0.000 1.174 343 D CA -0.293 53.754 54.000 0.079 0.000 0.829 343 D CB -0.161 40.693 40.800 0.090 0.000 0.993 343 D HN 0.024 nan 8.370 nan 0.000 0.497 344 L N 0.222 121.459 121.223 0.023 0.000 2.313 344 L HA 0.331 4.671 4.340 -0.000 0.000 0.283 344 L C 0.162 176.987 176.870 -0.074 0.000 1.013 344 L CA -0.655 54.125 54.840 -0.101 0.000 0.816 344 L CB 1.452 43.333 42.059 -0.297 0.000 1.236 344 L HN -0.249 nan 8.230 nan 0.000 0.419 345 I N 2.174 122.710 120.570 -0.056 0.000 3.098 345 I HA 0.320 4.490 4.170 -0.000 0.000 0.241 345 I C 0.196 176.273 176.117 -0.066 0.000 1.081 345 I CA 0.354 61.636 61.300 -0.029 0.000 1.487 345 I CB -0.398 37.611 38.000 0.016 0.000 1.366 345 I HN 0.570 nan 8.210 nan 0.000 0.463 346 K N 2.356 122.714 120.400 -0.070 0.000 2.501 346 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 346 K C -2.915 173.622 176.600 -0.105 0.000 0.934 346 K CA -1.930 54.307 56.287 -0.082 0.000 0.797 346 K CB 2.634 35.106 32.500 -0.046 0.000 1.270 346 K HN -0.125 nan 8.250 nan 0.000 0.431 347 P HA 0.402 nan 4.420 nan 0.000 0.299 347 P C -1.177 176.079 177.300 -0.072 0.000 1.323 347 P CA -0.733 62.292 63.100 -0.126 0.000 0.896 347 P CB 1.852 33.488 31.700 -0.106 0.000 1.081 348 V N 3.627 123.478 119.914 -0.104 0.000 2.638 348 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 348 V C -0.061 176.023 176.094 -0.017 0.000 1.052 348 V CA -0.796 61.481 62.300 -0.040 0.000 0.885 348 V CB 2.531 34.333 31.823 -0.035 0.000 0.999 348 V HN 0.263 nan 8.190 nan 0.000 0.424 349 V N 6.332 126.277 119.914 0.052 0.000 2.370 349 V HA 0.489 4.609 4.120 -0.000 0.000 0.283 349 V C -0.086 176.060 176.094 0.086 0.000 1.023 349 V CA -0.360 61.997 62.300 0.095 0.000 0.857 349 V CB 1.613 33.481 31.823 0.074 0.000 0.985 349 V HN 0.651 nan 8.190 nan 0.000 0.443 350 I N 5.921 126.543 120.570 0.087 0.000 2.331 350 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 350 I C 0.737 176.911 176.117 0.094 0.000 0.998 350 I CA -0.184 61.164 61.300 0.080 0.000 1.267 350 I CB 1.545 39.581 38.000 0.059 0.000 1.386 350 I HN 0.557 nan 8.210 nan 0.000 0.476 351 L N 5.576 126.861 121.223 0.103 0.000 2.470 351 L HA 0.460 4.800 4.340 -0.000 0.000 0.219 351 L C 0.842 177.756 176.870 0.073 0.000 1.071 351 L CA 0.239 55.149 54.840 0.116 0.000 0.850 351 L CB 0.006 42.165 42.059 0.167 0.000 1.040 351 L HN 0.734 nan 8.230 nan 0.000 0.475 352 A N 0.000 122.856 122.820 0.059 0.000 2.254 352 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 352 A CA 0.000 52.060 52.037 0.039 0.000 0.836 352 A CB 0.000 19.015 19.000 0.025 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486