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 1w91_1_F DATA FIRST_RESID 4 DATA SEQUENCE VNVPSNGREK FKKNWKFCVG TGRLGLALQK EYLDHLKLVQ EKIGFRYIRG DATA SEQUENCE HGLLSDDVGI YREVEIDGEM KPFYNFTYID RIVDSYLALN IRPFIEFGFM DATA SEQUENCE PKALASGDQT VFYWKGNVTP PKDYNKWRDL IVAVVSHFIE RYGIEEVRTW DATA SEQUENCE LFEVWNEPNL VNFWKDANKQ EYFKLYEVTA RAVKSVDPHL QVGGPAICGG DATA SEQUENCE SDEWITDFLH FCAERRVPVD FVSRHAYTSK APHKKTFEYY YQELEPPEDM DATA SEQUENCE LEQFKTVRAL IRQSPFPHLP LHITEYNTSY SPINPVHDTA LNAAYIARIL DATA SEQUENCE SEGGDYVDSF SYWTFSDVFE EMDVPKALFH GGFGLVALHS IPKPTFHAFT DATA SEQUENCE FFNALGDELL YRDGEMIVTR RKDGSIAAVL WNLVMEKGEG LTKEVQLVIP DATA SEQUENCE VSFSAVFIKR QIVNEQYGNA WRVWKQMGRP RFPSRQAVET LRQVAQPHVM DATA SEQUENCE TEQRRATDGV IHLSIVLSKN EVTLIEIEQV RDETSTYVGL DDGEITSYS 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.912 176.094 -0.304 0.000 1.182 4 V CA 0.000 62.119 62.300 -0.302 0.000 1.235 4 V CB 0.000 31.563 31.823 -0.433 0.000 1.184 5 N N 2.772 121.305 118.700 -0.279 0.000 2.426 5 N HA 0.504 5.244 4.740 0.000 0.000 0.275 5 N C -0.465 174.888 175.510 -0.261 0.000 1.019 5 N CA -0.308 52.608 53.050 -0.223 0.000 0.941 5 N CB 2.715 41.121 38.487 -0.134 0.000 1.123 5 N HN 0.448 nan 8.380 nan 0.000 0.486 6 V N 4.589 124.368 119.914 -0.225 0.000 2.406 6 V HA 0.243 4.363 4.120 0.000 0.000 0.272 6 V C -1.839 174.203 176.094 -0.087 0.000 1.043 6 V CA -1.481 60.718 62.300 -0.168 0.000 0.915 6 V CB 0.990 32.720 31.823 -0.154 0.000 0.988 6 V HN 0.517 nan 8.190 nan 0.000 0.466 7 P HA 0.168 nan 4.420 nan 0.000 0.272 7 P C 0.693 177.982 177.300 -0.018 0.000 1.223 7 P CA -0.288 62.802 63.100 -0.016 0.000 0.784 7 P CB 0.717 32.428 31.700 0.019 0.000 0.923 8 S N -0.091 115.595 115.700 -0.023 0.000 2.527 8 S HA 0.059 4.529 4.470 0.000 0.000 0.222 8 S C 0.538 175.138 174.600 0.000 0.000 0.985 8 S CA 0.166 58.353 58.200 -0.021 0.000 0.921 8 S CB -0.516 62.665 63.200 -0.032 0.000 0.772 8 S HN 0.422 nan 8.310 nan 0.000 0.529 9 N N -0.286 118.419 118.700 0.009 0.000 2.242 9 N HA 0.444 5.184 4.740 0.000 0.000 0.292 9 N C 0.284 175.810 175.510 0.027 0.000 1.125 9 N CA -0.132 52.930 53.050 0.019 0.000 0.783 9 N CB 2.065 40.562 38.487 0.016 0.000 1.558 9 N HN 0.237 nan 8.380 nan 0.000 0.472 10 G N 0.028 108.848 108.800 0.034 0.000 2.692 10 G HA2 -0.001 3.959 3.960 0.000 0.000 0.209 10 G HA3 -0.001 3.959 3.960 0.000 0.000 0.209 10 G C 0.897 175.820 174.900 0.038 0.000 1.166 10 G CA 0.611 45.735 45.100 0.040 0.000 0.844 10 G HN 0.687 nan 8.290 nan 0.000 0.596 11 R N -0.331 120.193 120.500 0.039 0.000 1.589 11 R HA -0.145 4.195 4.340 0.000 0.000 0.101 11 R C -0.308 176.017 176.300 0.042 0.000 0.919 11 R CA 1.492 57.614 56.100 0.036 0.000 1.931 11 R CB -1.715 28.603 30.300 0.030 0.000 0.508 11 R HN 0.484 nan 8.270 nan 0.000 0.699 12 E N 2.129 122.358 120.200 0.047 0.000 2.283 12 E HA 0.318 4.668 4.350 0.000 0.000 0.267 12 E C -0.387 176.263 176.600 0.084 0.000 1.045 12 E CA -0.639 55.797 56.400 0.059 0.000 0.884 12 E CB 0.937 30.672 29.700 0.057 0.000 1.106 12 E HN 0.109 nan 8.360 nan 0.000 0.408 13 K N 1.416 121.874 120.400 0.096 0.000 2.110 13 K HA 0.248 4.568 4.320 0.000 0.000 0.263 13 K C -0.506 176.216 176.600 0.204 0.000 0.975 13 K CA -0.620 55.746 56.287 0.132 0.000 0.895 13 K CB 0.862 33.420 32.500 0.095 0.000 1.060 13 K HN 0.360 nan 8.250 nan 0.000 0.448 14 F N 3.235 123.238 119.950 0.087 0.000 2.421 14 F HA 0.182 4.709 4.527 0.000 0.000 0.358 14 F C 0.174 176.081 175.800 0.179 0.000 1.115 14 F CA -0.527 57.548 58.000 0.124 0.000 1.160 14 F CB 0.365 39.439 39.000 0.123 0.000 1.123 14 F HN 0.311 nan 8.300 nan 0.000 0.508 15 K N 5.248 125.471 120.400 -0.295 0.000 2.180 15 K HA 0.178 4.498 4.320 0.000 0.000 0.251 15 K C 0.614 177.033 176.600 -0.302 0.000 1.014 15 K CA -0.340 55.818 56.287 -0.216 0.000 0.913 15 K CB 0.649 33.088 32.500 -0.101 0.000 1.008 15 K HN 0.585 nan 8.250 nan 0.000 0.490 16 K N 1.325 121.655 120.400 -0.117 0.000 2.437 16 K HA 0.041 4.361 4.320 0.000 0.000 0.198 16 K C 0.403 176.834 176.600 -0.281 0.000 1.024 16 K CA -0.020 56.167 56.287 -0.167 0.000 1.148 16 K CB 0.116 32.554 32.500 -0.104 0.000 0.860 16 K HN 0.401 nan 8.250 nan 0.000 0.515 17 N N 1.646 120.288 118.700 -0.097 0.000 2.192 17 N HA -0.203 4.537 4.740 0.000 0.000 0.188 17 N C 1.342 176.778 175.510 -0.124 0.000 1.013 17 N CA 1.220 54.264 53.050 -0.009 0.000 0.863 17 N CB -0.261 38.304 38.487 0.129 0.000 0.990 17 N HN 0.536 nan 8.380 nan 0.000 0.430 18 W N 1.872 123.091 121.300 -0.135 0.000 2.525 18 W HA -0.024 4.636 4.660 0.000 0.000 0.259 18 W C 0.338 176.767 176.519 -0.150 0.000 1.253 18 W CA 0.686 57.760 57.345 -0.452 0.000 1.262 18 W CB -0.531 28.853 29.460 -0.127 0.000 1.122 18 W HN 0.238 nan 8.180 nan 0.000 0.607 19 K N -1.100 118.757 120.400 -0.905 0.000 2.592 19 K HA 0.149 4.469 4.320 0.000 0.000 0.203 19 K C 1.063 177.603 176.600 -0.101 0.000 1.070 19 K CA -0.558 55.411 56.287 -0.529 0.000 1.062 19 K CB -1.059 30.624 32.500 -1.361 0.000 0.814 19 K HN -0.109 nan 8.250 nan 0.000 0.502 20 F N 1.314 121.158 119.950 -0.177 0.000 2.126 20 F HA -0.105 4.422 4.527 0.000 0.000 0.299 20 F C 0.604 176.477 175.800 0.121 0.000 1.096 20 F CA 0.799 58.798 58.000 -0.003 0.000 1.255 20 F CB 0.237 39.245 39.000 0.013 0.000 0.997 20 F HN 0.308 nan 8.300 nan 0.000 0.479 21 C N 0.403 119.829 119.300 0.211 0.000 3.086 21 C HA 0.692 5.152 4.460 0.000 0.000 0.311 21 C C -0.830 173.982 174.990 -0.296 0.000 1.260 21 C CA -0.389 58.627 59.018 -0.003 0.000 1.426 21 C CB 0.850 28.663 27.740 0.121 0.000 1.826 21 C HN 0.217 nan 8.230 nan 0.000 0.474 22 V N 1.963 121.520 119.914 -0.596 0.000 3.078 22 V HA 0.970 5.090 4.120 0.000 0.000 0.311 22 V C 0.378 176.213 176.094 -0.431 0.000 1.138 22 V CA -0.053 61.782 62.300 -0.775 0.000 1.007 22 V CB 1.158 32.158 31.823 -1.373 0.000 1.045 22 V HN 1.271 nan 8.190 nan 0.000 0.432 23 G N -0.024 108.606 108.800 -0.283 0.000 2.528 23 G HA2 0.619 4.579 3.960 0.000 0.000 0.289 23 G HA3 0.619 4.579 3.960 0.000 0.000 0.289 23 G C -0.407 174.311 174.900 -0.304 0.000 1.192 23 G CA 0.150 45.138 45.100 -0.188 0.000 0.921 23 G HN 1.235 nan 8.290 nan 0.000 0.512 24 T N -1.669 112.650 114.554 -0.392 0.000 2.864 24 T HA 0.647 4.997 4.350 0.000 0.000 0.299 24 T C 0.602 175.107 174.700 -0.326 0.000 1.166 24 T CA 0.335 62.336 62.100 -0.165 0.000 1.007 24 T CB 1.188 70.182 68.868 0.210 0.000 1.219 24 T HN 0.965 nan 8.240 nan 0.000 0.506 25 G N 1.168 109.944 108.800 -0.039 0.000 2.588 25 G HA2 0.488 4.448 3.960 0.000 0.000 0.278 25 G HA3 0.488 4.448 3.960 0.000 0.000 0.278 25 G C 0.059 174.887 174.900 -0.120 0.000 1.307 25 G CA -0.785 44.251 45.100 -0.107 0.000 1.016 25 G HN 1.060 nan 8.290 nan 0.000 0.503 26 R N -0.872 119.464 120.500 -0.274 0.000 2.784 26 R HA 0.148 4.488 4.340 0.000 0.000 0.266 26 R C 0.988 177.140 176.300 -0.246 0.000 1.044 26 R CA -0.493 55.442 56.100 -0.276 0.000 1.151 26 R CB 0.420 30.292 30.300 -0.714 0.000 1.037 26 R HN 0.353 nan 8.270 nan 0.000 0.478 27 L N 1.675 122.792 121.223 -0.177 0.000 2.131 27 L HA -0.087 4.253 4.340 0.000 0.000 0.210 27 L C 2.461 179.162 176.870 -0.282 0.000 1.092 27 L CA 1.619 56.359 54.840 -0.167 0.000 0.759 27 L CB -0.880 41.140 42.059 -0.066 0.000 0.903 27 L HN 1.083 nan 8.230 nan 0.000 0.435 28 G N 0.362 108.990 108.800 -0.287 0.000 2.462 28 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 28 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 28 G C 1.613 176.286 174.900 -0.380 0.000 1.121 28 G CA 0.338 45.255 45.100 -0.306 0.000 0.758 28 G HN 0.287 nan 8.290 nan 0.000 0.559 29 L N 0.547 121.530 121.223 -0.400 0.000 2.376 29 L HA 0.058 4.398 4.340 0.000 0.000 0.219 29 L C 3.155 179.610 176.870 -0.693 0.000 1.133 29 L CA 0.473 55.075 54.840 -0.397 0.000 0.816 29 L CB -0.184 41.728 42.059 -0.246 0.000 0.933 29 L HN 0.288 nan 8.230 nan 0.000 0.449 30 A N 0.177 122.415 122.820 -0.970 0.000 2.125 30 A HA -0.100 4.220 4.320 0.000 0.000 0.219 30 A C 2.167 179.362 177.584 -0.648 0.000 1.156 30 A CA 0.935 52.192 52.037 -1.300 0.000 0.671 30 A CB -0.504 17.946 19.000 -0.916 0.000 0.794 30 A HN 0.415 nan 8.150 nan 0.000 0.459 31 L N -0.539 120.385 121.223 -0.498 0.000 2.265 31 L HA -0.138 4.202 4.340 0.000 0.000 0.215 31 L C 1.030 177.751 176.870 -0.249 0.000 1.117 31 L CA 0.457 55.079 54.840 -0.364 0.000 0.782 31 L CB -0.492 41.299 42.059 -0.446 0.000 0.914 31 L HN 0.487 nan 8.230 nan 0.000 0.441 32 Q N 0.419 120.082 119.800 -0.228 0.000 2.327 32 Q HA -0.008 4.332 4.340 0.000 0.000 0.254 32 Q C 0.872 176.838 176.000 -0.058 0.000 0.952 32 Q CA -0.057 55.671 55.803 -0.125 0.000 0.884 32 Q CB 1.385 30.063 28.738 -0.100 0.000 1.224 32 Q HN 0.092 nan 8.270 nan 0.000 0.422 33 K N 2.233 122.601 120.400 -0.053 0.000 2.097 33 K HA -0.257 4.063 4.320 0.000 0.000 0.206 33 K C 1.581 178.162 176.600 -0.033 0.000 1.049 33 K CA 1.758 58.029 56.287 -0.027 0.000 0.933 33 K CB 0.231 32.715 32.500 -0.026 0.000 0.717 33 K HN 0.559 nan 8.250 nan 0.000 0.442 34 E N -0.084 120.065 120.200 -0.086 0.000 2.077 34 E HA -0.231 4.119 4.350 0.000 0.000 0.193 34 E C 1.814 178.185 176.600 -0.381 0.000 0.989 34 E CA 1.460 57.731 56.400 -0.214 0.000 0.800 34 E CB -0.425 29.129 29.700 -0.243 0.000 0.746 34 E HN 0.433 nan 8.360 nan 0.000 0.452 35 Y N 0.395 120.491 120.300 -0.340 0.000 2.128 35 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 35 Y C 1.835 177.728 175.900 -0.013 0.000 1.154 35 Y CA 1.909 59.885 58.100 -0.207 0.000 1.149 35 Y CB -0.058 38.351 38.460 -0.085 0.000 0.976 35 Y HN 0.062 nan 8.280 nan 0.000 0.505 36 L N -0.269 121.104 121.223 0.250 0.000 2.156 36 L HA -0.182 4.158 4.340 0.000 0.000 0.208 36 L C 1.971 178.904 176.870 0.104 0.000 1.095 36 L CA 1.037 55.992 54.840 0.193 0.000 0.770 36 L CB -0.565 41.571 42.059 0.128 0.000 0.914 36 L HN 0.223 nan 8.230 nan 0.000 0.439 37 D N -0.436 120.004 120.400 0.066 0.000 2.104 37 D HA -0.205 4.435 4.640 0.000 0.000 0.194 37 D C 2.028 178.442 176.300 0.190 0.000 0.994 37 D CA 1.560 55.619 54.000 0.099 0.000 0.830 37 D CB -0.358 40.502 40.800 0.099 0.000 0.959 37 D HN 0.499 nan 8.370 nan 0.000 0.452 38 H N -0.091 119.006 119.070 0.045 0.000 2.389 38 H HA 0.050 4.606 4.556 0.000 0.000 0.299 38 H C 2.327 177.767 175.328 0.187 0.000 1.081 38 H CA 0.035 56.126 56.048 0.071 0.000 1.345 38 H CB 0.295 30.050 29.762 -0.011 0.000 1.393 38 H HN 0.056 nan 8.280 nan 0.000 0.520 39 L N 1.138 122.522 121.223 0.268 0.000 2.072 39 L HA -0.163 4.177 4.340 0.000 0.000 0.205 39 L C 2.572 179.430 176.870 -0.019 0.000 1.079 39 L CA 1.114 55.910 54.840 -0.073 0.000 0.752 39 L CB -0.193 41.725 42.059 -0.235 0.000 0.906 39 L HN 0.200 nan 8.230 nan 0.000 0.436 40 K N 0.167 120.592 120.400 0.041 0.000 2.044 40 K HA -0.255 4.065 4.320 0.000 0.000 0.210 40 K C 2.164 178.801 176.600 0.061 0.000 1.049 40 K CA 1.554 57.864 56.287 0.038 0.000 0.927 40 K CB -0.205 32.323 32.500 0.048 0.000 0.713 40 K HN 0.298 nan 8.250 nan 0.000 0.443 41 L N 0.923 122.204 121.223 0.096 0.000 2.012 41 L HA -0.188 4.152 4.340 0.000 0.000 0.210 41 L C 2.268 179.267 176.870 0.216 0.000 1.073 41 L CA 1.491 56.405 54.840 0.123 0.000 0.748 41 L CB -0.294 41.800 42.059 0.060 0.000 0.891 41 L HN 0.155 nan 8.230 nan 0.000 0.431 42 V N -0.348 119.704 119.914 0.230 0.000 2.407 42 V HA -0.267 3.853 4.120 0.000 0.000 0.248 42 V C 2.528 178.656 176.094 0.057 0.000 1.055 42 V CA 1.479 63.918 62.300 0.231 0.000 1.049 42 V CB -0.411 31.562 31.823 0.250 0.000 0.662 42 V HN 0.532 nan 8.190 nan 0.000 0.455 43 Q N -0.513 119.292 119.800 0.008 0.000 2.245 43 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 43 Q C 2.150 178.128 176.000 -0.037 0.000 0.955 43 Q CA 1.025 56.796 55.803 -0.053 0.000 0.870 43 Q CB -0.084 28.605 28.738 -0.081 0.000 0.945 43 Q HN 0.719 nan 8.270 nan 0.000 0.461 44 E N 0.371 120.580 120.200 0.015 0.000 2.072 44 E HA -0.099 4.251 4.350 0.000 0.000 0.191 44 E C 1.636 178.258 176.600 0.037 0.000 0.985 44 E CA 0.730 57.148 56.400 0.031 0.000 0.801 44 E CB 0.234 29.970 29.700 0.061 0.000 0.750 44 E HN 0.087 nan 8.360 nan 0.000 0.452 45 K N -0.335 120.104 120.400 0.064 0.000 2.352 45 K HA 0.177 4.497 4.320 0.000 0.000 0.194 45 K C 1.626 178.185 176.600 -0.068 0.000 1.038 45 K CA 0.425 56.743 56.287 0.051 0.000 1.023 45 K CB 0.955 33.567 32.500 0.187 0.000 0.840 45 K HN 0.191 nan 8.250 nan 0.000 0.519 46 I N -1.160 119.310 120.570 -0.167 0.000 3.746 46 I HA 0.123 4.293 4.170 0.000 0.000 0.262 46 I C 0.441 176.315 176.117 -0.406 0.000 1.153 46 I CA 0.329 61.434 61.300 -0.325 0.000 1.395 46 I CB 0.529 38.166 38.000 -0.604 0.000 1.589 46 I HN 0.115 nan 8.210 nan 0.000 0.441 47 G N 2.610 111.173 108.800 -0.395 0.000 2.545 47 G HA2 -0.213 3.747 3.960 0.000 0.000 0.279 47 G HA3 -0.213 3.747 3.960 0.000 0.000 0.279 47 G C -0.255 174.392 174.900 -0.421 0.000 1.131 47 G CA -0.554 44.361 45.100 -0.309 0.000 1.100 47 G HN 0.096 nan 8.290 nan 0.000 0.525 48 F N -0.392 119.390 119.950 -0.279 0.000 2.444 48 F HA 0.444 4.971 4.527 0.000 0.000 0.331 48 F C 2.069 177.641 175.800 -0.380 0.000 1.167 48 F CA -0.359 57.442 58.000 -0.332 0.000 1.262 48 F CB 0.577 39.375 39.000 -0.337 0.000 1.196 48 F HN 0.113 nan 8.300 nan 0.000 0.583 49 R N 0.348 120.728 120.500 -0.201 0.000 2.112 49 R HA 0.073 4.413 4.340 0.000 0.000 0.216 49 R C -0.733 175.070 176.300 -0.828 0.000 1.080 49 R CA 0.789 56.594 56.100 -0.492 0.000 0.996 49 R CB 0.097 30.093 30.300 -0.506 0.000 0.902 49 R HN 0.509 nan 8.270 nan 0.000 0.449 50 Y N -0.817 119.197 120.300 -0.477 0.000 2.576 50 Y HA 0.491 5.041 4.550 0.000 0.000 0.346 50 Y C -0.568 175.053 175.900 -0.464 0.000 1.018 50 Y CA -1.022 56.783 58.100 -0.492 0.000 1.050 50 Y CB 1.983 40.158 38.460 -0.475 0.000 1.280 50 Y HN -0.175 nan 8.280 nan 0.000 0.474 51 I N 2.446 122.798 120.570 -0.363 0.000 2.533 51 I HA 0.519 4.689 4.170 0.000 0.000 0.290 51 I C -1.266 174.683 176.117 -0.280 0.000 1.056 51 I CA -0.754 60.275 61.300 -0.451 0.000 1.057 51 I CB 1.043 38.580 38.000 -0.772 0.000 1.240 51 I HN 0.541 nan 8.210 nan 0.000 0.423 52 R N 5.743 126.113 120.500 -0.216 0.000 2.439 52 R HA 0.758 5.098 4.340 0.000 0.000 0.310 52 R C -1.115 175.163 176.300 -0.037 0.000 0.955 52 R CA -0.504 55.512 56.100 -0.140 0.000 0.853 52 R CB 1.713 31.828 30.300 -0.308 0.000 1.171 52 R HN 0.884 nan 8.270 nan 0.000 0.449 53 G N 2.361 111.153 108.800 -0.014 0.000 2.708 53 G HA2 0.392 4.352 3.960 0.000 0.000 0.289 53 G HA3 0.392 4.352 3.960 0.000 0.000 0.289 53 G C -1.234 173.677 174.900 0.018 0.000 1.416 53 G CA -0.539 44.559 45.100 -0.004 0.000 0.829 53 G HN 0.562 nan 8.290 nan 0.000 0.480 54 H N -1.026 118.157 119.070 0.188 0.000 2.509 54 H HA 0.538 5.094 4.556 0.000 0.000 0.359 54 H C 1.286 176.634 175.328 0.034 0.000 1.253 54 H CA 0.376 56.472 56.048 0.081 0.000 1.373 54 H CB 1.295 31.249 29.762 0.320 0.000 1.555 54 H HN 1.498 nan 8.280 nan 0.000 0.586 55 G N 0.279 109.169 108.800 0.150 0.000 2.132 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.234 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.234 55 G C 1.080 176.050 174.900 0.115 0.000 0.989 55 G CA 0.491 45.684 45.100 0.156 0.000 0.676 55 G HN 0.562 nan 8.290 nan 0.000 0.522 56 L N 0.141 121.442 121.223 0.130 0.000 1.997 56 L HA 0.016 4.356 4.340 0.000 0.000 0.216 56 L C 2.420 179.427 176.870 0.229 0.000 1.074 56 L CA 2.853 57.804 54.840 0.185 0.000 0.763 56 L CB -0.303 41.889 42.059 0.220 0.000 0.890 56 L HN 0.426 nan 8.230 nan 0.000 0.434 57 L N -1.103 120.279 121.223 0.266 0.000 2.592 57 L HA 0.147 4.487 4.340 0.000 0.000 0.227 57 L C 1.061 178.116 176.870 0.308 0.000 1.127 57 L CA -0.397 54.616 54.840 0.289 0.000 0.884 57 L CB -0.429 41.829 42.059 0.333 0.000 1.065 57 L HN 0.079 nan 8.230 nan 0.000 0.457 58 S N -0.145 115.741 115.700 0.311 0.000 2.608 58 S HA 0.024 4.494 4.470 0.000 0.000 0.261 58 S C 0.824 175.578 174.600 0.257 0.000 1.314 58 S CA -0.552 57.859 58.200 0.352 0.000 0.992 58 S CB 0.845 64.340 63.200 0.492 0.000 0.935 58 S HN 0.206 nan 8.310 nan 0.000 0.564 59 D N 1.078 121.629 120.400 0.252 0.000 2.277 59 D HA -0.094 4.546 4.640 0.000 0.000 0.208 59 D C 1.471 177.863 176.300 0.153 0.000 0.962 59 D CA 0.612 54.728 54.000 0.194 0.000 0.865 59 D CB -0.193 40.717 40.800 0.183 0.000 0.939 59 D HN 0.644 nan 8.370 nan 0.000 0.510 60 D N 1.118 121.600 120.400 0.136 0.000 2.144 60 D HA -0.128 4.512 4.640 0.000 0.000 0.200 60 D C 2.074 178.492 176.300 0.196 0.000 0.978 60 D CA 0.564 54.634 54.000 0.118 0.000 0.833 60 D CB -0.637 40.177 40.800 0.024 0.000 0.961 60 D HN 0.074 nan 8.370 nan 0.000 0.470 61 V N 0.530 120.539 119.914 0.158 0.000 2.490 61 V HA 0.010 4.130 4.120 0.000 0.000 0.250 61 V C 2.126 178.343 176.094 0.205 0.000 1.061 61 V CA 1.657 64.092 62.300 0.225 0.000 1.064 61 V CB -1.175 30.736 31.823 0.147 0.000 0.670 61 V HN 0.628 nan 8.190 nan 0.000 0.461 62 G N -0.637 108.243 108.800 0.134 0.000 2.136 62 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 62 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 62 G C 0.605 175.510 174.900 0.008 0.000 0.989 62 G CA 0.513 45.645 45.100 0.052 0.000 0.682 62 G HN 0.452 nan 8.290 nan 0.000 0.522 63 I N -1.117 119.479 120.570 0.042 0.000 2.202 63 I HA 0.036 4.206 4.170 0.000 0.000 0.242 63 I C 1.397 177.521 176.117 0.011 0.000 1.091 63 I CA 1.002 62.264 61.300 -0.063 0.000 1.368 63 I CB -0.036 37.956 38.000 -0.013 0.000 1.058 63 I HN 0.331 nan 8.210 nan 0.000 0.410 64 Y N 3.014 123.332 120.300 0.030 0.000 2.353 64 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 64 Y C -0.125 175.799 175.900 0.040 0.000 0.972 64 Y CA -0.766 57.373 58.100 0.066 0.000 1.157 64 Y CB 0.257 38.799 38.460 0.136 0.000 1.157 64 Y HN -0.065 nan 8.280 nan 0.000 0.495 65 R N 4.350 124.568 120.500 -0.471 0.000 2.795 65 R HA 0.375 4.715 4.340 0.000 0.000 0.275 65 R C -1.179 174.778 176.300 -0.573 0.000 0.981 65 R CA -1.055 54.848 56.100 -0.329 0.000 0.917 65 R CB 2.077 32.308 30.300 -0.115 0.000 1.202 65 R HN 0.781 nan 8.270 nan 0.000 0.469 66 E N 0.670 120.688 120.200 -0.302 0.000 2.179 66 E HA 0.458 4.808 4.350 0.000 0.000 0.275 66 E C -0.983 175.533 176.600 -0.140 0.000 0.945 66 E CA -0.758 55.507 56.400 -0.224 0.000 0.792 66 E CB 2.679 32.326 29.700 -0.089 0.000 1.125 66 E HN 0.025 nan 8.360 nan 0.000 0.397 67 V N 2.534 122.365 119.914 -0.138 0.000 2.735 67 V HA 0.170 4.290 4.120 0.000 0.000 0.310 67 V C -0.809 175.226 176.094 -0.098 0.000 1.061 67 V CA -0.615 61.604 62.300 -0.134 0.000 0.913 67 V CB 2.053 33.762 31.823 -0.190 0.000 1.005 67 V HN 0.681 nan 8.190 nan 0.000 0.428 68 E N 4.761 124.908 120.200 -0.088 0.000 2.089 68 E HA 0.418 4.769 4.350 0.000 0.000 0.284 68 E C -1.154 175.404 176.600 -0.069 0.000 1.023 68 E CA -0.607 55.754 56.400 -0.065 0.000 0.819 68 E CB 0.946 30.615 29.700 -0.051 0.000 1.076 68 E HN 0.567 nan 8.360 nan 0.000 0.396 69 I N 2.277 122.812 120.570 -0.057 0.000 2.410 69 I HA 0.402 4.572 4.170 0.000 0.000 0.286 69 I C 0.269 176.364 176.117 -0.035 0.000 1.009 69 I CA -0.516 60.753 61.300 -0.052 0.000 1.111 69 I CB 1.535 39.504 38.000 -0.052 0.000 1.262 69 I HN 0.603 nan 8.210 nan 0.000 0.443 70 D N 4.801 125.182 120.400 -0.033 0.000 4.186 70 D HA -0.322 4.318 4.640 0.000 0.000 0.245 70 D C 1.740 178.027 176.300 -0.022 0.000 0.660 70 D CA 3.482 57.467 54.000 -0.025 0.000 0.950 70 D CB -0.954 39.835 40.800 -0.019 0.000 0.415 70 D HN 0.950 nan 8.370 nan 0.000 0.358 71 G N -0.150 108.640 108.800 -0.017 0.000 2.422 71 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 71 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 71 G C 0.014 174.905 174.900 -0.015 0.000 1.146 71 G CA 1.615 46.707 45.100 -0.013 0.000 0.769 71 G HN 0.621 nan 8.290 nan 0.000 0.547 72 E N -0.710 119.480 120.200 -0.018 0.000 2.393 72 E HA 0.509 4.859 4.350 0.000 0.000 0.273 72 E C -1.007 175.580 176.600 -0.022 0.000 0.918 72 E CA -1.164 55.227 56.400 -0.014 0.000 0.773 72 E CB 1.500 31.195 29.700 -0.009 0.000 1.275 72 E HN -0.168 nan 8.360 nan 0.000 0.451 73 M N 1.945 121.535 119.600 -0.016 0.000 2.185 73 M HA 0.333 4.813 4.480 0.000 0.000 0.357 73 M C -0.518 175.766 176.300 -0.027 0.000 1.260 73 M CA -0.234 55.051 55.300 -0.024 0.000 1.124 73 M CB 0.055 32.649 32.600 -0.008 0.000 1.600 73 M HN 0.387 nan 8.290 nan 0.000 0.467 74 K N 3.908 124.275 120.400 -0.055 0.000 2.469 74 K HA 0.632 4.952 4.320 0.000 0.000 0.254 74 K C -2.774 173.737 176.600 -0.148 0.000 0.939 74 K CA -1.735 54.511 56.287 -0.069 0.000 0.812 74 K CB 1.776 34.241 32.500 -0.058 0.000 1.301 74 K HN 0.292 nan 8.250 nan 0.000 0.433 75 P HA 0.210 nan 4.420 nan 0.000 0.271 75 P C -0.876 176.082 177.300 -0.569 0.000 1.218 75 P CA -0.165 62.634 63.100 -0.501 0.000 0.780 75 P CB 0.389 31.827 31.700 -0.436 0.000 0.901 76 F N 2.998 122.440 119.950 -0.848 0.000 2.547 76 F HA 0.457 4.984 4.527 0.000 0.000 0.316 76 F C -1.388 173.949 175.800 -0.772 0.000 1.121 76 F CA -1.071 56.512 58.000 -0.694 0.000 0.911 76 F CB 1.449 40.207 39.000 -0.403 0.000 1.179 76 F HN 0.189 nan 8.300 nan 0.000 0.443 77 Y N 4.550 124.191 120.300 -1.098 0.000 2.369 77 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 77 Y C 0.104 175.197 175.900 -1.345 0.000 0.961 77 Y CA -0.848 56.647 58.100 -1.007 0.000 1.186 77 Y CB 0.806 38.805 38.460 -0.767 0.000 1.139 77 Y HN 0.499 nan 8.280 nan 0.000 0.494 78 N N 3.906 122.135 118.700 -0.784 0.000 2.462 78 N HA 0.172 4.912 4.740 0.000 0.000 0.242 78 N C -0.636 174.497 175.510 -0.629 0.000 1.010 78 N CA -0.315 52.423 53.050 -0.520 0.000 0.939 78 N CB 0.227 38.635 38.487 -0.131 0.000 1.127 78 N HN 0.564 nan 8.380 nan 0.000 0.509 79 F N 0.992 120.823 119.950 -0.199 0.000 2.692 79 F HA 0.123 4.651 4.527 0.000 0.000 0.303 79 F C 2.054 177.840 175.800 -0.024 0.000 1.114 79 F CA -0.194 57.689 58.000 -0.196 0.000 1.361 79 F CB 0.267 38.893 39.000 -0.624 0.000 1.063 79 F HN 0.337 nan 8.300 nan 0.000 0.550 80 T N -0.429 114.171 114.554 0.076 0.000 2.635 80 T HA -0.248 4.102 4.350 0.000 0.000 0.267 80 T C 1.602 176.432 174.700 0.216 0.000 1.040 80 T CA 1.801 63.955 62.100 0.091 0.000 1.156 80 T CB -0.333 68.490 68.868 -0.075 0.000 0.863 80 T HN 0.198 nan 8.240 nan 0.000 0.430 81 Y N 1.117 121.458 120.300 0.068 0.000 2.206 81 Y HA 0.110 4.660 4.550 0.000 0.000 0.292 81 Y C 2.256 178.197 175.900 0.068 0.000 1.123 81 Y CA -0.438 57.685 58.100 0.040 0.000 1.142 81 Y CB -1.018 37.445 38.460 0.005 0.000 1.006 81 Y HN 0.266 nan 8.280 nan 0.000 0.518 82 I N -1.055 119.701 120.570 0.311 0.000 2.493 82 I HA -0.149 4.021 4.170 0.000 0.000 0.254 82 I C 1.710 178.029 176.117 0.337 0.000 1.160 82 I CA 1.144 62.626 61.300 0.302 0.000 1.445 82 I CB -0.853 37.421 38.000 0.457 0.000 1.086 82 I HN -0.102 nan 8.210 nan 0.000 0.433 83 D N 1.315 121.948 120.400 0.388 0.000 2.116 83 D HA -0.208 4.432 4.640 0.000 0.000 0.193 83 D C 2.289 178.732 176.300 0.240 0.000 0.998 83 D CA 1.340 55.568 54.000 0.380 0.000 0.836 83 D CB -0.315 40.684 40.800 0.331 0.000 0.951 83 D HN 0.338 nan 8.370 nan 0.000 0.449 84 R N 0.145 120.744 120.500 0.165 0.000 2.073 84 R HA -0.086 4.254 4.340 0.000 0.000 0.234 84 R C 2.497 178.769 176.300 -0.047 0.000 1.134 84 R CA 0.924 57.064 56.100 0.067 0.000 0.952 84 R CB -0.356 29.979 30.300 0.057 0.000 0.850 84 R HN 0.196 nan 8.270 nan 0.000 0.433 85 I N 0.094 120.591 120.570 -0.123 0.000 2.142 85 I HA -0.278 3.892 4.170 0.000 0.000 0.240 85 I C 2.284 178.082 176.117 -0.533 0.000 1.078 85 I CA 1.189 62.258 61.300 -0.386 0.000 1.343 85 I CB -0.199 37.577 38.000 -0.373 0.000 1.046 85 I HN 0.039 nan 8.210 nan 0.000 0.405 86 V N 0.616 120.367 119.914 -0.271 0.000 2.427 86 V HA -0.264 3.856 4.120 0.000 0.000 0.248 86 V C 1.996 177.999 176.094 -0.152 0.000 1.051 86 V CA 1.816 63.950 62.300 -0.277 0.000 1.048 86 V CB -0.738 30.952 31.823 -0.220 0.000 0.666 86 V HN 0.385 nan 8.190 nan 0.000 0.456 87 D N 0.703 121.127 120.400 0.040 0.000 2.123 87 D HA -0.154 4.486 4.640 0.000 0.000 0.196 87 D C 2.442 178.741 176.300 -0.001 0.000 0.992 87 D CA 1.901 55.958 54.000 0.095 0.000 0.833 87 D CB -0.317 40.563 40.800 0.135 0.000 0.954 87 D HN 0.611 nan 8.370 nan 0.000 0.455 88 S N -0.479 115.173 115.700 -0.079 0.000 2.406 88 S HA -0.162 4.308 4.470 0.000 0.000 0.228 88 S C 2.042 176.649 174.600 0.012 0.000 1.020 88 S CA 0.458 58.623 58.200 -0.059 0.000 0.965 88 S CB -0.591 62.549 63.200 -0.100 0.000 0.798 88 S HN 0.139 nan 8.310 nan 0.000 0.488 89 Y N 2.247 122.463 120.300 -0.139 0.000 2.114 89 Y HA 0.115 4.665 4.550 0.000 0.000 0.284 89 Y C 2.397 178.168 175.900 -0.216 0.000 1.143 89 Y CA 0.220 58.193 58.100 -0.212 0.000 1.135 89 Y CB -1.066 37.201 38.460 -0.321 0.000 0.980 89 Y HN 0.232 nan 8.280 nan 0.000 0.499 90 L N -0.859 120.346 121.223 -0.031 0.000 2.131 90 L HA -0.179 4.161 4.340 0.000 0.000 0.210 90 L C 2.515 179.361 176.870 -0.039 0.000 1.092 90 L CA 1.038 55.832 54.840 -0.077 0.000 0.759 90 L CB -0.834 41.181 42.059 -0.072 0.000 0.903 90 L HN 0.156 nan 8.230 nan 0.000 0.435 91 A N -0.211 122.604 122.820 -0.009 0.000 2.067 91 A HA -0.039 4.281 4.320 0.000 0.000 0.219 91 A C 1.948 179.522 177.584 -0.018 0.000 1.158 91 A CA 0.947 52.983 52.037 -0.003 0.000 0.661 91 A CB -0.350 18.656 19.000 0.011 0.000 0.801 91 A HN 0.413 nan 8.150 nan 0.000 0.452 92 L N -0.105 121.101 121.223 -0.028 0.000 2.685 92 L HA 0.101 4.441 4.340 0.000 0.000 0.233 92 L C -0.294 176.515 176.870 -0.102 0.000 1.173 92 L CA -0.358 54.451 54.840 -0.052 0.000 0.961 92 L CB -0.390 41.644 42.059 -0.042 0.000 1.217 92 L HN 0.351 nan 8.230 nan 0.000 0.478 93 N N 1.414 120.049 118.700 -0.109 0.000 2.705 93 N HA -0.230 4.510 4.740 0.000 0.000 0.255 93 N C -0.456 174.908 175.510 -0.243 0.000 1.008 93 N CA 0.977 53.934 53.050 -0.154 0.000 0.742 93 N CB -1.138 37.273 38.487 -0.126 0.000 0.906 93 N HN 0.429 nan 8.380 nan 0.000 0.541 94 I N -0.468 119.924 120.570 -0.296 0.000 2.769 94 I HA 0.404 4.574 4.170 0.000 0.000 0.298 94 I C -0.680 175.105 176.117 -0.553 0.000 1.128 94 I CA -0.790 60.238 61.300 -0.453 0.000 1.031 94 I CB 1.518 39.240 38.000 -0.464 0.000 1.235 94 I HN -0.093 nan 8.210 nan 0.000 0.423 95 R N 6.380 126.422 120.500 -0.765 0.000 2.778 95 R HA 0.548 4.888 4.340 0.000 0.000 0.277 95 R C -2.738 173.069 176.300 -0.821 0.000 0.977 95 R CA -2.134 53.456 56.100 -0.850 0.000 0.950 95 R CB 1.338 31.063 30.300 -0.958 0.000 1.165 95 R HN 0.319 nan 8.270 nan 0.000 0.474 96 P HA 0.119 nan 4.420 nan 0.000 0.276 96 P C -0.776 176.235 177.300 -0.482 0.000 1.235 96 P CA -0.072 62.578 63.100 -0.751 0.000 0.772 96 P CB 0.270 31.422 31.700 -0.913 0.000 0.871 97 F N 4.787 124.507 119.950 -0.383 0.000 2.351 97 F HA 0.262 4.789 4.527 0.000 0.000 0.362 97 F C 0.361 175.968 175.800 -0.322 0.000 1.131 97 F CA -1.040 56.756 58.000 -0.340 0.000 1.187 97 F CB 0.190 39.013 39.000 -0.295 0.000 1.434 97 F HN 0.112 nan 8.300 nan 0.000 0.553 98 I N 4.410 124.841 120.570 -0.231 0.000 2.588 98 I HA 0.043 4.213 4.170 0.000 0.000 0.283 98 I C 0.187 176.255 176.117 -0.081 0.000 1.119 98 I CA 0.324 61.486 61.300 -0.230 0.000 1.419 98 I CB 1.106 38.850 38.000 -0.428 0.000 1.394 98 I HN 0.593 nan 8.210 nan 0.000 0.562 99 E N 7.110 127.274 120.200 -0.060 0.000 2.220 99 E HA 0.266 4.616 4.350 0.000 0.000 0.256 99 E C -1.278 175.354 176.600 0.053 0.000 0.881 99 E CA -0.576 55.849 56.400 0.042 0.000 0.766 99 E CB 0.822 30.583 29.700 0.102 0.000 1.187 99 E HN 0.325 nan 8.360 nan 0.000 0.419 100 F N 3.654 123.822 119.950 0.363 0.000 2.516 100 F HA 0.365 4.892 4.527 0.000 0.000 0.351 100 F C 1.121 177.188 175.800 0.445 0.000 1.208 100 F CA 0.546 58.788 58.000 0.403 0.000 1.073 100 F CB 0.689 39.978 39.000 0.481 0.000 1.203 100 F HN 0.551 nan 8.300 nan 0.000 0.602 101 G N 2.116 111.153 108.800 0.396 0.000 2.328 101 G HA2 0.345 4.305 3.960 0.000 0.000 0.295 101 G HA3 0.345 4.305 3.960 0.000 0.000 0.295 101 G C -1.213 173.658 174.900 -0.048 0.000 1.413 101 G CA -0.971 44.128 45.100 -0.001 0.000 0.817 101 G HN 0.160 nan 8.290 nan 0.000 0.546 102 F N -0.056 119.990 119.950 0.159 0.000 2.173 102 F HA 0.650 5.177 4.527 0.000 0.000 0.219 102 F C 1.534 177.586 175.800 0.420 0.000 0.794 102 F CA -0.355 57.597 58.000 -0.080 0.000 1.131 102 F CB 0.356 39.338 39.000 -0.031 0.000 2.087 102 F HN 0.047 nan 8.300 nan 0.000 0.628 103 M N 1.638 121.721 119.600 0.805 0.000 2.157 103 M HA 0.289 4.769 4.480 0.000 0.000 0.354 103 M C -2.466 174.106 176.300 0.453 0.000 1.170 103 M CA -1.704 54.008 55.300 0.686 0.000 1.060 103 M CB 1.172 34.129 32.600 0.594 0.000 1.615 103 M HN -0.015 nan 8.290 nan 0.000 0.460 104 P HA 0.036 nan 4.420 nan 0.000 0.265 104 P C 0.470 177.921 177.300 0.251 0.000 1.193 104 P CA 0.070 63.352 63.100 0.303 0.000 0.765 104 P CB 0.531 32.390 31.700 0.264 0.000 0.823 105 K N 2.862 123.400 120.400 0.230 0.000 2.089 105 K HA -0.242 4.078 4.320 0.000 0.000 0.210 105 K C 1.696 178.399 176.600 0.171 0.000 1.048 105 K CA 2.227 58.618 56.287 0.175 0.000 0.926 105 K CB -0.604 31.983 32.500 0.145 0.000 0.714 105 K HN 0.508 nan 8.250 nan 0.000 0.448 106 A N 0.563 123.523 122.820 0.233 0.000 2.168 106 A HA -0.033 4.287 4.320 0.000 0.000 0.215 106 A C 1.802 179.540 177.584 0.256 0.000 1.152 106 A CA 0.747 52.938 52.037 0.257 0.000 0.716 106 A CB -0.102 19.096 19.000 0.330 0.000 0.794 106 A HN 0.243 nan 8.150 nan 0.000 0.465 107 L N -1.375 119.940 121.223 0.153 0.000 2.664 107 L HA 0.316 4.656 4.340 0.000 0.000 0.233 107 L C 1.155 178.053 176.870 0.046 0.000 1.113 107 L CA -0.003 54.857 54.840 0.032 0.000 0.896 107 L CB 0.053 42.018 42.059 -0.156 0.000 1.163 107 L HN 0.372 nan 8.230 nan 0.000 0.497 108 A N -0.407 122.461 122.820 0.079 0.000 2.425 108 A HA 0.233 4.553 4.320 0.000 0.000 0.249 108 A C 1.332 178.924 177.584 0.013 0.000 1.084 108 A CA 0.429 52.499 52.037 0.056 0.000 0.781 108 A CB 0.614 19.665 19.000 0.086 0.000 1.019 108 A HN 0.393 nan 8.150 nan 0.000 0.490 109 S N 1.825 117.508 115.700 -0.029 0.000 2.446 109 S HA 0.324 4.794 4.470 0.000 0.000 0.225 109 S C 0.935 175.511 174.600 -0.040 0.000 1.016 109 S CA 0.628 58.802 58.200 -0.043 0.000 0.943 109 S CB -0.209 62.944 63.200 -0.079 0.000 0.786 109 S HN 1.419 nan 8.310 nan 0.000 0.508 110 G N -0.133 108.640 108.800 -0.043 0.000 3.105 110 G HA2 0.528 4.488 3.960 0.000 0.000 0.277 110 G HA3 0.528 4.488 3.960 0.000 0.000 0.277 110 G C -0.951 173.933 174.900 -0.026 0.000 1.375 110 G CA -0.356 44.717 45.100 -0.044 0.000 0.962 110 G HN 0.060 nan 8.290 nan 0.000 0.541 111 D N -0.778 119.601 120.400 -0.036 0.000 2.366 111 D HA 0.054 4.694 4.640 0.000 0.000 0.205 111 D C 1.108 177.378 176.300 -0.050 0.000 1.022 111 D CA 0.200 54.182 54.000 -0.031 0.000 0.868 111 D CB 0.375 41.155 40.800 -0.033 0.000 0.953 111 D HN 0.401 nan 8.370 nan 0.000 0.514 112 Q N 1.492 121.250 119.800 -0.071 0.000 2.315 112 Q HA 0.121 4.461 4.340 0.000 0.000 0.289 112 Q C -0.108 175.819 176.000 -0.122 0.000 1.044 112 Q CA 0.517 56.259 55.803 -0.103 0.000 0.920 112 Q CB 0.499 29.166 28.738 -0.118 0.000 1.214 112 Q HN 0.173 nan 8.270 nan 0.000 0.392 113 T N -0.246 114.202 114.554 -0.176 0.000 2.864 113 T HA 0.720 5.070 4.350 0.000 0.000 0.289 113 T C -0.998 173.455 174.700 -0.411 0.000 1.082 113 T CA -0.846 61.102 62.100 -0.253 0.000 1.009 113 T CB 1.719 70.478 68.868 -0.182 0.000 1.234 113 T HN 0.434 nan 8.240 nan 0.000 0.526 114 V N 1.162 120.701 119.914 -0.624 0.000 3.007 114 V HA 0.813 4.933 4.120 0.000 0.000 0.311 114 V C -1.402 174.160 176.094 -0.886 0.000 1.120 114 V CA -0.959 60.796 62.300 -0.909 0.000 0.980 114 V CB 0.772 31.712 31.823 -1.471 0.000 1.033 114 V HN 1.128 nan 8.190 nan 0.000 0.429 115 F N 3.004 122.657 119.950 -0.495 0.000 2.183 115 F HA -0.257 4.270 4.527 0.000 0.000 0.318 115 F C 0.576 176.208 175.800 -0.280 0.000 1.271 115 F CA 0.803 58.536 58.000 -0.444 0.000 0.912 115 F CB -0.936 37.515 39.000 -0.915 0.000 4.135 115 F HN 0.824 nan 8.300 nan 0.000 0.137 116 Y N 2.376 122.681 120.300 0.008 0.000 2.256 116 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 116 Y C 1.895 177.872 175.900 0.129 0.000 1.155 116 Y CA 2.051 60.187 58.100 0.059 0.000 1.203 116 Y CB -0.264 38.263 38.460 0.111 0.000 0.980 116 Y HN 0.479 nan 8.280 nan 0.000 0.530 117 W N 0.860 122.152 121.300 -0.014 0.000 3.292 117 W HA 0.256 4.916 4.660 0.000 0.000 0.263 117 W C -0.175 176.328 176.519 -0.026 0.000 1.318 117 W CA 0.266 57.540 57.345 -0.118 0.000 1.663 117 W CB -0.869 28.609 29.460 0.030 0.000 1.114 117 W HN 0.056 nan 8.180 nan 0.000 0.706 118 K N 0.930 121.262 120.400 -0.114 0.000 3.393 118 K HA -0.142 4.178 4.320 0.000 0.000 0.272 118 K C 0.666 177.226 176.600 -0.068 0.000 1.004 118 K CA 0.618 56.824 56.287 -0.134 0.000 0.764 118 K CB -1.657 30.810 32.500 -0.054 0.000 1.373 118 K HN 0.365 nan 8.250 nan 0.000 0.458 119 G N 1.465 110.085 108.800 -0.300 0.000 2.340 119 G HA2 -0.015 3.945 3.960 0.000 0.000 0.245 119 G HA3 -0.015 3.945 3.960 0.000 0.000 0.245 119 G C 0.025 174.800 174.900 -0.208 0.000 1.294 119 G CA -0.406 44.625 45.100 -0.116 0.000 0.896 119 G HN 0.356 nan 8.290 nan 0.000 0.522 120 N N 1.626 120.372 118.700 0.077 0.000 2.514 120 N HA 0.125 4.865 4.740 0.000 0.000 0.277 120 N C 0.126 175.777 175.510 0.234 0.000 1.126 120 N CA -0.372 52.732 53.050 0.091 0.000 0.978 120 N CB 1.740 40.320 38.487 0.154 0.000 1.106 120 N HN 0.083 nan 8.380 nan 0.000 0.461 121 V N 2.464 122.483 119.914 0.174 0.000 3.070 121 V HA 0.065 4.185 4.120 0.000 0.000 0.345 121 V C 0.263 176.537 176.094 0.301 0.000 1.403 121 V CA -0.006 62.542 62.300 0.413 0.000 1.155 121 V CB -0.022 31.820 31.823 0.032 0.000 1.140 121 V HN 0.847 nan 8.190 nan 0.000 0.505 122 T N -1.413 113.228 114.554 0.144 0.000 2.945 122 T HA 0.629 4.979 4.350 0.000 0.000 0.286 122 T C -2.800 171.818 174.700 -0.138 0.000 1.025 122 T CA -2.321 59.704 62.100 -0.125 0.000 1.039 122 T CB 1.993 70.795 68.868 -0.110 0.000 1.068 122 T HN -0.042 nan 8.240 nan 0.000 0.497 123 P HA 0.175 nan 4.420 nan 0.000 0.269 123 P C -2.362 174.775 177.300 -0.273 0.000 1.211 123 P CA -1.005 61.933 63.100 -0.271 0.000 0.781 123 P CB -0.504 31.057 31.700 -0.233 0.000 0.877 124 P HA 0.015 nan 4.420 nan 0.000 0.272 124 P C 0.453 177.577 177.300 -0.293 0.000 1.223 124 P CA 0.020 62.911 63.100 -0.348 0.000 0.784 124 P CB 0.722 32.145 31.700 -0.462 0.000 0.923 125 K N 0.580 120.905 120.400 -0.126 0.000 2.362 125 K HA -0.063 4.257 4.320 0.000 0.000 0.200 125 K C 0.173 176.751 176.600 -0.036 0.000 1.046 125 K CA 1.233 57.484 56.287 -0.060 0.000 0.952 125 K CB -0.238 32.259 32.500 -0.005 0.000 0.753 125 K HN 0.526 nan 8.250 nan 0.000 0.466 126 D N -1.320 119.041 120.400 -0.064 0.000 2.470 126 D HA 0.071 4.711 4.640 0.000 0.000 0.233 126 D C 0.118 176.427 176.300 0.015 0.000 1.372 126 D CA -0.413 53.603 54.000 0.027 0.000 0.994 126 D CB 0.235 41.075 40.800 0.066 0.000 1.377 126 D HN -0.190 nan 8.370 nan 0.000 0.586 127 Y N 1.980 122.332 120.300 0.088 0.000 2.333 127 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 127 Y C 1.967 177.964 175.900 0.161 0.000 1.144 127 Y CA 0.893 59.066 58.100 0.122 0.000 1.228 127 Y CB 0.024 38.525 38.460 0.069 0.000 0.985 127 Y HN 0.390 nan 8.280 nan 0.000 0.542 128 N N 0.091 118.933 118.700 0.237 0.000 2.188 128 N HA -0.128 4.612 4.740 0.000 0.000 0.184 128 N C 1.559 177.162 175.510 0.153 0.000 1.018 128 N CA 1.218 54.370 53.050 0.169 0.000 0.858 128 N CB -0.210 38.352 38.487 0.127 0.000 0.989 128 N HN 0.347 nan 8.380 nan 0.000 0.426 129 K N -0.285 120.209 120.400 0.156 0.000 2.097 129 K HA -0.110 4.210 4.320 0.000 0.000 0.205 129 K C 1.894 178.577 176.600 0.139 0.000 1.050 129 K CA 0.552 56.936 56.287 0.162 0.000 0.938 129 K CB -0.120 32.472 32.500 0.152 0.000 0.718 129 K HN 0.340 nan 8.250 nan 0.000 0.442 130 W N 2.900 124.171 121.300 -0.048 0.000 2.355 130 W HA -0.212 4.448 4.660 0.000 0.000 0.309 130 W C 1.959 178.448 176.519 -0.049 0.000 1.206 130 W CA 1.453 58.750 57.345 -0.079 0.000 1.284 130 W CB -0.192 29.199 29.460 -0.114 0.000 1.145 130 W HN 0.033 nan 8.180 nan 0.000 0.502 131 R N 0.752 121.313 120.500 0.103 0.000 2.083 131 R HA -0.195 4.145 4.340 0.000 0.000 0.237 131 R C 1.710 177.935 176.300 -0.124 0.000 1.137 131 R CA 2.352 58.436 56.100 -0.026 0.000 0.951 131 R CB -0.796 29.548 30.300 0.074 0.000 0.851 131 R HN -0.017 nan 8.270 nan 0.000 0.434 132 D N 1.034 121.415 120.400 -0.031 0.000 2.149 132 D HA -0.201 4.439 4.640 0.000 0.000 0.198 132 D C 1.899 178.114 176.300 -0.142 0.000 0.990 132 D CA 0.887 54.877 54.000 -0.016 0.000 0.839 132 D CB -0.258 40.620 40.800 0.130 0.000 0.948 132 D HN 0.273 nan 8.370 nan 0.000 0.460 133 L N 0.287 121.413 121.223 -0.162 0.000 1.994 133 L HA -0.167 4.173 4.340 0.000 0.000 0.208 133 L C 2.268 178.854 176.870 -0.474 0.000 1.071 133 L CA 1.117 55.771 54.840 -0.310 0.000 0.745 133 L CB -0.212 41.682 42.059 -0.275 0.000 0.892 133 L HN -0.008 nan 8.230 nan 0.000 0.431 134 I N -0.919 119.290 120.570 -0.602 0.000 2.127 134 I HA -0.312 3.858 4.170 0.000 0.000 0.241 134 I C 2.466 178.338 176.117 -0.408 0.000 1.075 134 I CA 1.286 62.191 61.300 -0.657 0.000 1.334 134 I CB -0.372 37.100 38.000 -0.879 0.000 1.040 134 I HN 0.060 nan 8.210 nan 0.000 0.405 135 V N 1.014 120.735 119.914 -0.323 0.000 2.282 135 V HA -0.372 3.748 4.120 0.000 0.000 0.249 135 V C 2.711 178.663 176.094 -0.237 0.000 1.057 135 V CA 2.176 64.339 62.300 -0.229 0.000 1.032 135 V CB -1.221 30.505 31.823 -0.163 0.000 0.645 135 V HN 0.544 nan 8.190 nan 0.000 0.447 136 A N -0.520 122.102 122.820 -0.330 0.000 1.883 136 A HA -0.178 4.142 4.320 0.000 0.000 0.217 136 A C 2.411 179.833 177.584 -0.270 0.000 1.186 136 A CA 2.262 54.069 52.037 -0.383 0.000 0.624 136 A CB -0.728 17.691 19.000 -0.967 0.000 0.822 136 A HN 0.335 nan 8.150 nan 0.000 0.444 137 V N -0.461 119.298 119.914 -0.259 0.000 2.307 137 V HA -0.211 3.909 4.120 0.000 0.000 0.245 137 V C 2.609 178.456 176.094 -0.412 0.000 1.045 137 V CA 1.954 64.106 62.300 -0.248 0.000 1.024 137 V CB -0.640 31.143 31.823 -0.067 0.000 0.651 137 V HN 0.377 nan 8.190 nan 0.000 0.449 138 V N -0.160 119.669 119.914 -0.142 0.000 2.343 138 V HA -0.248 3.872 4.120 0.000 0.000 0.247 138 V C 2.538 178.600 176.094 -0.052 0.000 1.051 138 V CA 2.365 64.676 62.300 0.018 0.000 1.036 138 V CB -0.760 31.050 31.823 -0.021 0.000 0.654 138 V HN 0.551 nan 8.190 nan 0.000 0.451 139 S N -1.415 114.207 115.700 -0.130 0.000 2.383 139 S HA -0.220 4.250 4.470 0.000 0.000 0.227 139 S C 1.977 176.480 174.600 -0.161 0.000 1.026 139 S CA 1.356 59.483 58.200 -0.121 0.000 0.981 139 S CB -0.497 62.633 63.200 -0.117 0.000 0.818 139 S HN 0.734 nan 8.310 nan 0.000 0.472 140 H N 0.466 119.301 119.070 -0.392 0.000 2.389 140 H HA -0.020 4.536 4.556 0.000 0.000 0.299 140 H C 1.755 176.923 175.328 -0.267 0.000 1.081 140 H CA 1.360 57.082 56.048 -0.544 0.000 1.345 140 H CB -0.348 28.627 29.762 -1.313 0.000 1.393 140 H HN 0.488 nan 8.280 nan 0.000 0.520 141 F N 0.494 120.381 119.950 -0.105 0.000 2.134 141 F HA -0.194 4.333 4.527 0.000 0.000 0.299 141 F C 2.756 178.503 175.800 -0.088 0.000 1.097 141 F CA 0.600 58.635 58.000 0.058 0.000 1.264 141 F CB -0.079 39.051 39.000 0.216 0.000 1.001 141 F HN 0.100 nan 8.300 nan 0.000 0.479 142 I N 0.082 120.681 120.570 0.048 0.000 2.252 142 I HA -0.249 3.921 4.170 0.000 0.000 0.245 142 I C 2.159 178.202 176.117 -0.123 0.000 1.102 142 I CA 1.330 62.597 61.300 -0.055 0.000 1.385 142 I CB -0.516 37.450 38.000 -0.057 0.000 1.064 142 I HN 0.133 nan 8.210 nan 0.000 0.414 143 E N 0.528 120.614 120.200 -0.190 0.000 2.070 143 E HA -0.298 4.052 4.350 0.000 0.000 0.197 143 E C 2.321 178.741 176.600 -0.301 0.000 1.004 143 E CA 1.522 57.783 56.400 -0.231 0.000 0.805 143 E CB -0.142 29.399 29.700 -0.265 0.000 0.744 143 E HN 0.350 nan 8.360 nan 0.000 0.451 144 R N -0.593 119.623 120.500 -0.474 0.000 2.080 144 R HA -0.063 4.277 4.340 0.000 0.000 0.222 144 R C 1.390 177.298 176.300 -0.653 0.000 1.107 144 R CA 1.080 56.787 56.100 -0.655 0.000 0.980 144 R CB 0.135 29.853 30.300 -0.970 0.000 0.879 144 R HN 0.233 nan 8.270 nan 0.000 0.439 145 Y N -0.857 119.398 120.300 -0.074 0.000 2.442 145 Y HA 0.376 4.926 4.550 0.000 0.000 0.250 145 Y C 0.663 176.510 175.900 -0.089 0.000 1.113 145 Y CA 0.172 58.242 58.100 -0.051 0.000 1.273 145 Y CB 1.304 39.756 38.460 -0.013 0.000 1.138 145 Y HN 0.283 nan 8.280 nan 0.000 0.522 146 G N 0.803 109.591 108.800 -0.021 0.000 2.719 146 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 146 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 146 G C 0.051 174.911 174.900 -0.067 0.000 1.201 146 G CA -0.282 44.794 45.100 -0.040 0.000 0.768 146 G HN 0.169 nan 8.290 nan 0.000 0.629 147 I N 0.503 121.038 120.570 -0.059 0.000 2.286 147 I HA -0.038 4.132 4.170 0.000 0.000 0.248 147 I C 2.293 178.370 176.117 -0.066 0.000 1.115 147 I CA 2.582 63.844 61.300 -0.063 0.000 1.392 147 I CB -0.125 37.858 38.000 -0.028 0.000 1.065 147 I HN 0.808 nan 8.210 nan 0.000 0.418 148 E N 0.145 120.317 120.200 -0.046 0.000 2.051 148 E HA -0.318 4.032 4.350 0.000 0.000 0.192 148 E C 2.094 178.656 176.600 -0.063 0.000 0.991 148 E CA 1.527 57.906 56.400 -0.036 0.000 0.799 148 E CB -0.093 29.596 29.700 -0.018 0.000 0.748 148 E HN 0.566 nan 8.360 nan 0.000 0.449 149 E N 0.248 120.399 120.200 -0.081 0.000 2.058 149 E HA -0.151 4.199 4.350 0.000 0.000 0.194 149 E C 1.998 178.358 176.600 -0.400 0.000 0.997 149 E CA 1.593 57.925 56.400 -0.112 0.000 0.801 149 E CB -0.242 29.438 29.700 -0.033 0.000 0.746 149 E HN 0.140 nan 8.360 nan 0.000 0.450 150 V N 0.711 120.271 119.914 -0.591 0.000 2.548 150 V HA -0.137 3.983 4.120 0.000 0.000 0.249 150 V C 2.323 178.183 176.094 -0.389 0.000 1.055 150 V CA 1.812 63.504 62.300 -1.013 0.000 1.065 150 V CB -0.526 30.884 31.823 -0.688 0.000 0.681 150 V HN 0.228 nan 8.190 nan 0.000 0.462 151 R N 0.661 121.079 120.500 -0.137 0.000 2.211 151 R HA -0.162 4.178 4.340 0.000 0.000 0.240 151 R C 2.217 178.574 176.300 0.095 0.000 1.144 151 R CA 1.830 57.952 56.100 0.037 0.000 0.992 151 R CB -0.507 29.823 30.300 0.051 0.000 0.869 151 R HN 0.740 nan 8.270 nan 0.000 0.462 152 T N -2.980 111.621 114.554 0.079 0.000 3.129 152 T HA 0.012 4.362 4.350 0.000 0.000 0.251 152 T C 0.289 175.223 174.700 0.389 0.000 1.117 152 T CA -0.354 61.872 62.100 0.209 0.000 1.034 152 T CB 0.035 69.017 68.868 0.190 0.000 0.968 152 T HN 0.054 nan 8.240 nan 0.000 0.526 153 W N 0.966 122.267 121.300 0.001 0.000 2.166 153 W HA 0.743 5.403 4.660 0.000 0.000 0.364 153 W C -0.056 176.247 176.519 -0.360 0.000 1.344 153 W CA -2.028 55.203 57.345 -0.190 0.000 1.471 153 W CB -0.036 29.192 29.460 -0.387 0.000 1.220 153 W HN 0.051 nan 8.180 nan 0.000 0.666 154 L N 0.393 121.304 121.223 -0.520 0.000 2.409 154 L HA 0.494 4.834 4.340 0.000 0.000 0.262 154 L C -1.258 175.195 176.870 -0.695 0.000 0.992 154 L CA -0.655 53.807 54.840 -0.631 0.000 0.817 154 L CB 1.879 43.065 42.059 -1.454 0.000 1.350 154 L HN 0.060 nan 8.230 nan 0.000 0.411 155 F N 0.942 120.975 119.950 0.139 0.000 2.496 155 F HA 0.398 4.925 4.527 0.000 0.000 0.341 155 F C 0.080 176.152 175.800 0.454 0.000 1.134 155 F CA -0.480 57.661 58.000 0.234 0.000 0.968 155 F CB 1.716 40.898 39.000 0.304 0.000 1.205 155 F HN 0.363 nan 8.300 nan 0.000 0.436 156 E N 2.676 123.227 120.200 0.584 0.000 2.204 156 E HA 0.608 4.958 4.350 0.000 0.000 0.276 156 E C -1.378 175.566 176.600 0.573 0.000 0.974 156 E CA -0.709 56.073 56.400 0.636 0.000 0.815 156 E CB 1.787 31.879 29.700 0.653 0.000 1.119 156 E HN 0.380 nan 8.360 nan 0.000 0.393 157 V N 6.470 126.761 119.914 0.628 0.000 2.333 157 V HA 0.216 4.336 4.120 0.000 0.000 0.274 157 V C 0.120 176.648 176.094 0.724 0.000 1.028 157 V CA -0.424 62.312 62.300 0.726 0.000 0.851 157 V CB -0.215 32.027 31.823 0.698 0.000 1.000 157 V HN 0.811 nan 8.190 nan 0.000 0.456 158 W N 3.540 125.067 121.300 0.378 0.000 3.082 158 W HA -0.257 4.403 4.660 0.000 0.000 0.313 158 W C -0.221 176.335 176.519 0.062 0.000 0.322 158 W CA 0.843 58.309 57.345 0.203 0.000 0.459 158 W CB -0.166 29.390 29.460 0.160 0.000 2.841 158 W HN 0.766 nan 8.180 nan 0.000 0.416 159 N N 0.853 119.494 118.700 -0.099 0.000 2.478 159 N HA 0.235 4.975 4.740 0.000 0.000 0.291 159 N C -1.112 174.274 175.510 -0.206 0.000 1.090 159 N CA 0.292 53.228 53.050 -0.191 0.000 0.911 159 N CB 0.966 39.226 38.487 -0.379 0.000 1.546 159 N HN 0.334 nan 8.380 nan 0.000 0.500 160 E N 1.737 121.719 120.200 -0.362 0.000 2.183 160 E HA -0.170 4.181 4.350 0.000 0.000 0.196 160 E C -1.758 174.707 176.600 -0.227 0.000 1.364 160 E CA 0.270 56.418 56.400 -0.419 0.000 0.700 160 E CB -0.559 28.828 29.700 -0.522 0.000 1.106 160 E HN 0.613 nan 8.360 nan 0.000 0.347 161 P HA -0.178 nan 4.420 nan 0.000 0.230 161 P C 0.897 177.912 177.300 -0.476 0.000 1.158 161 P CA 1.069 63.949 63.100 -0.366 0.000 0.769 161 P CB 0.046 31.149 31.700 -0.995 0.000 0.807 162 N N 0.054 118.119 118.700 -1.059 0.000 2.494 162 N HA -0.035 4.705 4.740 0.000 0.000 0.182 162 N C 0.398 175.699 175.510 -0.348 0.000 1.076 162 N CA 0.298 52.672 53.050 -1.128 0.000 0.908 162 N CB -0.447 37.038 38.487 -1.671 0.000 0.967 162 N HN 0.216 nan 8.380 nan 0.000 0.449 163 L N 1.394 122.525 121.223 -0.153 0.000 2.282 163 L HA 0.256 4.596 4.340 0.000 0.000 0.288 163 L C 1.415 178.341 176.870 0.093 0.000 1.033 163 L CA -0.642 54.208 54.840 0.018 0.000 0.807 163 L CB 2.272 44.408 42.059 0.129 0.000 1.209 163 L HN -0.229 nan 8.230 nan 0.000 0.423 164 V N 2.373 122.310 119.914 0.037 0.000 2.568 164 V HA -0.281 3.839 4.120 0.000 0.000 0.253 164 V C 2.027 178.086 176.094 -0.058 0.000 1.072 164 V CA 1.674 63.978 62.300 0.006 0.000 1.084 164 V CB -0.772 31.036 31.823 -0.024 0.000 0.676 164 V HN 0.810 nan 8.190 nan 0.000 0.469 165 N N -0.252 118.372 118.700 -0.127 0.000 2.223 165 N HA -0.119 4.621 4.740 0.000 0.000 0.185 165 N C 1.523 176.689 175.510 -0.573 0.000 1.016 165 N CA 1.548 54.365 53.050 -0.389 0.000 0.863 165 N CB -0.153 37.996 38.487 -0.562 0.000 0.983 165 N HN 0.522 nan 8.380 nan 0.000 0.429 166 F N -1.614 118.308 119.950 -0.047 0.000 2.704 166 F HA 0.286 4.813 4.527 0.000 0.000 0.304 166 F C 0.442 176.541 175.800 0.499 0.000 1.094 166 F CA -0.345 57.685 58.000 0.050 0.000 1.275 166 F CB 0.791 39.833 39.000 0.071 0.000 1.073 166 F HN 0.025 nan 8.300 nan 0.000 0.586 167 W N 2.000 123.441 121.300 0.235 0.000 3.775 167 W HA 0.194 4.854 4.660 0.000 0.000 0.315 167 W C -1.153 175.397 176.519 0.051 0.000 1.169 167 W CA -1.321 56.149 57.345 0.208 0.000 1.266 167 W CB 0.824 30.392 29.460 0.180 0.000 1.269 167 W HN -0.367 nan 8.180 nan 0.000 0.471 168 K N 5.794 125.968 120.400 -0.377 0.000 2.511 168 K HA -0.139 4.181 4.320 0.000 0.000 0.277 168 K C 0.625 176.984 176.600 -0.402 0.000 1.025 168 K CA 1.655 57.695 56.287 -0.412 0.000 1.112 168 K CB 0.373 32.573 32.500 -0.500 0.000 0.859 168 K HN 0.538 nan 8.250 nan 0.000 0.485 169 D N 2.747 123.029 120.400 -0.196 0.000 2.931 169 D HA -0.280 4.360 4.640 0.000 0.000 0.228 169 D C 0.212 176.501 176.300 -0.019 0.000 1.180 169 D CA 1.229 55.165 54.000 -0.107 0.000 0.784 169 D CB -1.419 39.306 40.800 -0.125 0.000 1.093 169 D HN 0.886 nan 8.370 nan 0.000 0.421 170 A N -0.295 122.556 122.820 0.053 0.000 2.624 170 A HA -0.330 3.990 4.320 0.000 0.000 0.302 170 A C 0.583 178.403 177.584 0.395 0.000 1.504 170 A CA 1.145 53.348 52.037 0.276 0.000 0.804 170 A CB -1.426 17.697 19.000 0.205 0.000 1.020 170 A HN 0.457 nan 8.150 nan 0.000 0.444 171 N N 0.294 119.112 118.700 0.197 0.000 2.416 171 N HA 0.060 4.800 4.740 0.000 0.000 0.271 171 N C 1.031 176.713 175.510 0.287 0.000 1.245 171 N CA 0.783 53.915 53.050 0.136 0.000 0.940 171 N CB 0.546 38.982 38.487 -0.084 0.000 1.175 171 N HN 0.675 nan 8.380 nan 0.000 0.483 172 K N 3.072 123.433 120.400 -0.065 0.000 1.985 172 K HA -0.155 4.165 4.320 0.000 0.000 0.210 172 K C 1.129 177.205 176.600 -0.873 0.000 1.047 172 K CA 1.164 56.988 56.287 -0.771 0.000 0.932 172 K CB 0.166 31.930 32.500 -1.228 0.000 0.716 172 K HN 0.495 nan 8.250 nan 0.000 0.439 173 Q N 0.615 120.082 119.800 -0.557 0.000 2.124 173 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 173 Q C 1.930 177.837 176.000 -0.155 0.000 0.977 173 Q CA 1.507 57.089 55.803 -0.369 0.000 0.850 173 Q CB -0.223 28.428 28.738 -0.145 0.000 0.901 173 Q HN 0.397 nan 8.270 nan 0.000 0.429 174 E N -0.088 120.114 120.200 0.003 0.000 2.106 174 E HA -0.166 4.184 4.350 0.000 0.000 0.192 174 E C 1.741 178.543 176.600 0.337 0.000 0.984 174 E CA 0.695 57.203 56.400 0.181 0.000 0.806 174 E CB -0.317 29.501 29.700 0.196 0.000 0.750 174 E HN 0.392 nan 8.360 nan 0.000 0.458 175 Y N -0.071 120.385 120.300 0.260 0.000 2.181 175 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 175 Y C 1.696 177.614 175.900 0.031 0.000 1.146 175 Y CA 1.806 59.840 58.100 -0.110 0.000 1.164 175 Y CB -0.456 37.889 38.460 -0.191 0.000 0.982 175 Y HN 0.109 nan 8.280 nan 0.000 0.515 176 F N 0.295 120.036 119.950 -0.348 0.000 2.171 176 F HA -0.212 4.315 4.527 0.000 0.000 0.300 176 F C 2.584 178.122 175.800 -0.437 0.000 1.090 176 F CA 1.120 58.712 58.000 -0.681 0.000 1.293 176 F CB -0.283 37.886 39.000 -1.386 0.000 1.013 176 F HN -0.000 nan 8.300 nan 0.000 0.486 177 K N 1.209 121.565 120.400 -0.074 0.000 2.009 177 K HA -0.213 4.107 4.320 0.000 0.000 0.210 177 K C 2.163 178.683 176.600 -0.132 0.000 1.049 177 K CA 1.146 57.378 56.287 -0.091 0.000 0.929 177 K CB -0.380 31.986 32.500 -0.222 0.000 0.714 177 K HN 0.243 nan 8.250 nan 0.000 0.440 178 L N 0.602 121.754 121.223 -0.117 0.000 2.012 178 L HA -0.238 4.102 4.340 0.000 0.000 0.210 178 L C 2.355 179.156 176.870 -0.114 0.000 1.073 178 L CA 1.936 56.728 54.840 -0.080 0.000 0.748 178 L CB -0.654 41.201 42.059 -0.340 0.000 0.891 178 L HN 0.355 nan 8.230 nan 0.000 0.431 179 Y N 1.174 121.243 120.300 -0.385 0.000 2.081 179 Y HA -0.376 4.175 4.550 0.000 0.000 0.280 179 Y C 2.739 178.664 175.900 0.041 0.000 1.163 179 Y CA 2.532 60.519 58.100 -0.189 0.000 1.135 179 Y CB -0.353 37.956 38.460 -0.251 0.000 0.970 179 Y HN 0.359 nan 8.280 nan 0.000 0.498 180 E N -0.576 119.679 120.200 0.092 0.000 2.058 180 E HA -0.206 4.144 4.350 0.000 0.000 0.194 180 E C 2.130 178.711 176.600 -0.032 0.000 0.997 180 E CA 1.973 58.423 56.400 0.084 0.000 0.801 180 E CB -0.300 29.559 29.700 0.266 0.000 0.746 180 E HN 0.367 nan 8.360 nan 0.000 0.450 181 V N 1.035 120.960 119.914 0.018 0.000 2.324 181 V HA -0.312 3.808 4.120 0.000 0.000 0.250 181 V C 2.420 178.554 176.094 0.066 0.000 1.060 181 V CA 2.335 64.685 62.300 0.084 0.000 1.042 181 V CB -0.924 31.046 31.823 0.244 0.000 0.650 181 V HN 0.423 nan 8.190 nan 0.000 0.450 182 T N 0.204 114.797 114.554 0.064 0.000 2.770 182 T HA -0.067 4.283 4.350 0.000 0.000 0.263 182 T C 2.074 176.678 174.700 -0.160 0.000 1.039 182 T CA 1.450 63.553 62.100 0.005 0.000 1.142 182 T CB -0.432 68.544 68.868 0.179 0.000 0.868 182 T HN 0.565 nan 8.240 nan 0.000 0.435 183 A N 1.936 124.569 122.820 -0.312 0.000 1.898 183 A HA -0.088 4.232 4.320 0.000 0.000 0.216 183 A C 2.405 179.893 177.584 -0.159 0.000 1.181 183 A CA 1.217 53.077 52.037 -0.295 0.000 0.620 183 A CB -0.455 18.236 19.000 -0.515 0.000 0.819 183 A HN 0.393 nan 8.150 nan 0.000 0.442 184 R N -0.474 119.948 120.500 -0.129 0.000 2.075 184 R HA -0.042 4.298 4.340 0.000 0.000 0.232 184 R C 2.520 178.766 176.300 -0.091 0.000 1.126 184 R CA 1.122 57.170 56.100 -0.085 0.000 0.963 184 R CB -0.503 29.763 30.300 -0.056 0.000 0.858 184 R HN 0.500 nan 8.270 nan 0.000 0.435 185 A N 0.957 123.716 122.820 -0.102 0.000 1.865 185 A HA -0.153 4.167 4.320 0.000 0.000 0.217 185 A C 2.399 179.885 177.584 -0.162 0.000 1.191 185 A CA 1.709 53.668 52.037 -0.131 0.000 0.623 185 A CB -0.748 18.150 19.000 -0.170 0.000 0.826 185 A HN 0.117 nan 8.150 nan 0.000 0.444 186 V N 0.457 120.260 119.914 -0.185 0.000 2.287 186 V HA -0.256 3.864 4.120 0.000 0.000 0.248 186 V C 2.504 178.502 176.094 -0.160 0.000 1.053 186 V CA 2.230 64.409 62.300 -0.202 0.000 1.027 186 V CB -0.637 31.061 31.823 -0.209 0.000 0.646 186 V HN 0.422 nan 8.190 nan 0.000 0.447 187 K N 0.823 121.151 120.400 -0.121 0.000 2.211 187 K HA -0.088 4.232 4.320 0.000 0.000 0.203 187 K C 2.446 178.985 176.600 -0.102 0.000 1.050 187 K CA 1.593 57.819 56.287 -0.101 0.000 0.945 187 K CB -0.728 31.726 32.500 -0.077 0.000 0.732 187 K HN 0.691 nan 8.250 nan 0.000 0.451 188 S N 0.206 115.848 115.700 -0.097 0.000 2.423 188 S HA -0.074 4.396 4.470 0.000 0.000 0.231 188 S C 2.104 176.651 174.600 -0.088 0.000 1.014 188 S CA 1.011 59.160 58.200 -0.085 0.000 0.965 188 S CB -0.380 62.775 63.200 -0.074 0.000 0.785 188 S HN -0.015 nan 8.310 nan 0.000 0.495 189 V N 1.183 121.035 119.914 -0.103 0.000 2.379 189 V HA 0.184 4.304 4.120 0.000 0.000 0.243 189 V C 0.678 176.718 176.094 -0.089 0.000 1.035 189 V CA 1.462 63.704 62.300 -0.096 0.000 1.035 189 V CB -0.675 31.083 31.823 -0.109 0.000 0.673 189 V HN 0.634 nan 8.190 nan 0.000 0.457 190 D N -1.420 118.919 120.400 -0.102 0.000 2.977 190 D HA 0.296 4.936 4.640 0.000 0.000 0.220 190 D C -2.222 173.993 176.300 -0.142 0.000 1.267 190 D CA -1.337 52.601 54.000 -0.104 0.000 0.884 190 D CB 2.318 43.083 40.800 -0.059 0.000 1.667 190 D HN -0.087 nan 8.370 nan 0.000 0.536 191 P HA -0.123 nan 4.420 nan 0.000 0.225 191 P C 0.256 177.377 177.300 -0.298 0.000 1.148 191 P CA 1.177 64.093 63.100 -0.308 0.000 0.779 191 P CB 0.026 31.475 31.700 -0.419 0.000 0.780 192 H N -1.357 117.725 119.070 0.020 0.000 2.529 192 H HA 0.243 4.799 4.556 0.000 0.000 0.277 192 H C 0.729 176.103 175.328 0.075 0.000 1.004 192 H CA -0.550 55.525 56.048 0.046 0.000 1.167 192 H CB -0.326 29.460 29.762 0.040 0.000 1.445 192 H HN 0.058 nan 8.280 nan 0.000 0.554 193 L N 2.421 123.719 121.223 0.124 0.000 2.410 193 L HA 0.044 4.384 4.340 0.000 0.000 0.273 193 L C 0.101 177.109 176.870 0.230 0.000 1.144 193 L CA -0.322 54.617 54.840 0.164 0.000 0.863 193 L CB 0.561 42.601 42.059 -0.032 0.000 1.140 193 L HN 0.228 nan 8.230 nan 0.000 0.463 194 Q N 3.601 123.624 119.800 0.371 0.000 2.296 194 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 194 Q C -0.386 175.926 176.000 0.521 0.000 1.026 194 Q CA -0.011 56.030 55.803 0.396 0.000 0.912 194 Q CB 2.040 31.004 28.738 0.376 0.000 1.198 194 Q HN 0.426 nan 8.270 nan 0.000 0.407 195 V N 1.841 121.948 119.914 0.323 0.000 2.628 195 V HA 0.933 5.053 4.120 0.000 0.000 0.306 195 V C -0.247 175.743 176.094 -0.172 0.000 1.045 195 V CA -0.186 62.264 62.300 0.250 0.000 0.905 195 V CB 1.860 33.805 31.823 0.203 0.000 0.997 195 V HN 0.866 nan 8.190 nan 0.000 0.436 196 G N 2.991 111.514 108.800 -0.461 0.000 2.645 196 G HA2 0.866 4.826 3.960 0.000 0.000 0.292 196 G HA3 0.866 4.826 3.960 0.000 0.000 0.292 196 G C -0.516 174.347 174.900 -0.063 0.000 1.415 196 G CA -0.107 44.488 45.100 -0.842 0.000 0.785 196 G HN 1.483 nan 8.290 nan 0.000 0.483 197 G N -1.548 107.205 108.800 -0.080 0.000 2.428 197 G HA2 0.650 4.610 3.960 0.000 0.000 0.304 197 G HA3 0.650 4.610 3.960 0.000 0.000 0.304 197 G C -2.757 171.796 174.900 -0.577 0.000 1.303 197 G CA 0.017 45.023 45.100 -0.157 0.000 0.825 197 G HN 0.509 nan 8.290 nan 0.000 0.484 198 P HA 0.302 nan 4.420 nan 0.000 0.262 198 P C 0.746 177.807 177.300 -0.399 0.000 1.304 198 P CA 1.118 63.846 63.100 -0.620 0.000 0.859 198 P CB 0.901 32.236 31.700 -0.608 0.000 1.310 199 A N 0.520 123.166 122.820 -0.290 0.000 2.846 199 A HA -0.182 4.138 4.320 0.000 0.000 0.287 199 A C 0.407 177.592 177.584 -0.665 0.000 1.469 199 A CA 0.655 52.480 52.037 -0.354 0.000 0.757 199 A CB -2.788 16.124 19.000 -0.146 0.000 1.033 199 A HN 0.517 nan 8.150 nan 0.000 0.516 200 I N -2.299 117.915 120.570 -0.593 0.000 2.713 200 I HA 0.675 4.845 4.170 0.000 0.000 0.300 200 I C 1.120 176.910 176.117 -0.546 0.000 1.009 200 I CA -0.823 60.123 61.300 -0.590 0.000 1.305 200 I CB 1.065 38.771 38.000 -0.489 0.000 1.430 200 I HN 0.639 nan 8.210 nan 0.000 0.546 201 C N 2.597 121.662 119.300 -0.392 0.000 2.590 201 C HA 0.837 5.297 4.460 0.000 0.000 0.354 201 C C 1.157 176.086 174.990 -0.102 0.000 1.622 201 C CA -0.210 58.710 59.018 -0.163 0.000 2.050 201 C CB -0.329 27.363 27.740 -0.079 0.000 1.960 201 C HN 1.055 nan 8.230 nan 0.000 0.550 202 G N -1.197 107.608 108.800 0.008 0.000 2.616 202 G HA2 0.479 4.439 3.960 0.000 0.000 0.268 202 G HA3 0.479 4.439 3.960 0.000 0.000 0.268 202 G C 1.069 175.975 174.900 0.009 0.000 1.213 202 G CA 0.196 45.316 45.100 0.033 0.000 0.926 202 G HN 2.437 nan 8.290 nan 0.000 0.523 203 G N -1.513 107.306 108.800 0.031 0.000 2.184 203 G HA2 -0.137 3.823 3.960 0.000 0.000 0.264 203 G HA3 -0.137 3.823 3.960 0.000 0.000 0.264 203 G C 0.615 175.530 174.900 0.025 0.000 0.975 203 G CA 1.213 46.332 45.100 0.031 0.000 0.642 203 G HN 1.992 nan 8.290 nan 0.000 0.536 204 S N -0.547 115.158 115.700 0.008 0.000 2.472 204 S HA 0.463 4.933 4.470 0.000 0.000 0.191 204 S C 0.075 174.755 174.600 0.133 0.000 1.244 204 S CA 0.056 58.299 58.200 0.071 0.000 1.227 204 S CB 1.071 64.312 63.200 0.068 0.000 1.381 204 S HN 0.016 nan 8.310 nan 0.000 0.394 205 D N 2.059 122.527 120.400 0.112 0.000 2.371 205 D HA -0.013 4.627 4.640 0.000 0.000 0.221 205 D C 1.504 177.908 176.300 0.173 0.000 0.986 205 D CA 0.518 54.594 54.000 0.125 0.000 0.899 205 D CB 0.186 41.036 40.800 0.083 0.000 0.902 205 D HN 0.678 nan 8.370 nan 0.000 0.530 206 E N -0.515 119.801 120.200 0.193 0.000 2.209 206 E HA -0.186 4.164 4.350 0.000 0.000 0.196 206 E C 1.586 178.339 176.600 0.256 0.000 0.993 206 E CA 0.567 57.081 56.400 0.190 0.000 0.819 206 E CB -0.047 29.744 29.700 0.152 0.000 0.745 206 E HN 0.395 nan 8.360 nan 0.000 0.477 207 W N 0.777 122.137 121.300 0.099 0.000 2.342 207 W HA -0.161 4.499 4.660 0.000 0.000 0.297 207 W C 1.996 178.638 176.519 0.206 0.000 1.213 207 W CA 0.866 58.300 57.345 0.147 0.000 1.251 207 W CB -0.356 29.125 29.460 0.034 0.000 1.136 207 W HN 0.077 nan 8.180 nan 0.000 0.526 208 I N -0.352 120.426 120.570 0.347 0.000 2.252 208 I HA -0.298 3.872 4.170 0.000 0.000 0.245 208 I C 2.656 178.950 176.117 0.295 0.000 1.102 208 I CA 1.901 63.376 61.300 0.293 0.000 1.385 208 I CB -1.021 37.089 38.000 0.184 0.000 1.064 208 I HN 0.015 nan 8.210 nan 0.000 0.414 209 T N -2.025 112.664 114.554 0.225 0.000 2.777 209 T HA -0.164 4.186 4.350 0.000 0.000 0.266 209 T C 1.564 176.384 174.700 0.199 0.000 1.040 209 T CA 1.392 63.600 62.100 0.180 0.000 1.141 209 T CB -0.431 68.511 68.868 0.122 0.000 0.868 209 T HN 0.183 nan 8.240 nan 0.000 0.444 210 D N 0.596 121.131 120.400 0.225 0.000 2.144 210 D HA -0.010 4.630 4.640 0.000 0.000 0.199 210 D C 1.629 178.040 176.300 0.184 0.000 0.984 210 D CA 0.752 54.908 54.000 0.259 0.000 0.834 210 D CB -0.586 40.386 40.800 0.287 0.000 0.955 210 D HN 0.442 nan 8.370 nan 0.000 0.465 211 F N 1.542 121.505 119.950 0.022 0.000 2.095 211 F HA -0.129 4.398 4.527 0.000 0.000 0.298 211 F C 2.089 177.773 175.800 -0.194 0.000 1.104 211 F CA 1.201 59.001 58.000 -0.334 0.000 1.232 211 F CB -0.355 38.631 39.000 -0.024 0.000 0.987 211 F HN -0.123 nan 8.300 nan 0.000 0.475 212 L N -0.717 120.485 121.223 -0.035 0.000 2.141 212 L HA -0.200 4.140 4.340 0.000 0.000 0.209 212 L C 2.494 179.428 176.870 0.107 0.000 1.094 212 L CA 1.561 56.389 54.840 -0.019 0.000 0.763 212 L CB -1.013 41.169 42.059 0.205 0.000 0.908 212 L HN 0.259 nan 8.230 nan 0.000 0.437 213 H N -0.013 119.065 119.070 0.014 0.000 2.326 213 H HA -0.250 4.306 4.556 0.000 0.000 0.301 213 H C 2.028 177.333 175.328 -0.038 0.000 1.081 213 H CA 1.840 57.889 56.048 0.001 0.000 1.334 213 H CB -0.293 29.484 29.762 0.024 0.000 1.385 213 H HN 0.218 nan 8.280 nan 0.000 0.504 214 F N 0.513 120.283 119.950 -0.299 0.000 2.063 214 F HA -0.345 4.183 4.527 0.000 0.000 0.298 214 F C 2.422 178.003 175.800 -0.364 0.000 1.109 214 F CA 2.039 59.797 58.000 -0.403 0.000 1.212 214 F CB -0.993 37.580 39.000 -0.711 0.000 0.973 214 F HN 0.303 nan 8.300 nan 0.000 0.480 215 C N 0.473 119.600 119.300 -0.289 0.000 2.429 215 C HA -0.075 4.385 4.460 0.000 0.000 0.277 215 C C 3.157 178.088 174.990 -0.099 0.000 1.262 215 C CA 1.072 59.935 59.018 -0.260 0.000 1.733 215 C CB -1.881 25.640 27.740 -0.365 0.000 2.010 215 C HN 0.686 nan 8.230 nan 0.000 0.483 216 A N 0.285 123.099 122.820 -0.010 0.000 1.855 216 A HA -0.171 4.149 4.320 0.000 0.000 0.215 216 A C 2.134 179.568 177.584 -0.249 0.000 1.191 216 A CA 1.453 53.416 52.037 -0.124 0.000 0.613 216 A CB -0.637 18.205 19.000 -0.265 0.000 0.829 216 A HN 0.640 nan 8.150 nan 0.000 0.442 217 E N -0.444 119.523 120.200 -0.388 0.000 2.085 217 E HA -0.172 4.178 4.350 0.000 0.000 0.194 217 E C 1.800 178.201 176.600 -0.331 0.000 0.994 217 E CA 1.123 57.292 56.400 -0.386 0.000 0.801 217 E CB -0.117 29.272 29.700 -0.518 0.000 0.743 217 E HN 0.509 nan 8.360 nan 0.000 0.453 218 R N 0.065 120.299 120.500 -0.443 0.000 2.359 218 R HA 0.178 4.518 4.340 0.000 0.000 0.231 218 R C -0.157 175.970 176.300 -0.288 0.000 0.913 218 R CA -0.118 55.739 56.100 -0.406 0.000 1.075 218 R CB 0.254 30.163 30.300 -0.651 0.000 1.087 218 R HN 0.068 nan 8.270 nan 0.000 0.515 219 R N 0.181 120.548 120.500 -0.222 0.000 3.264 219 R HA -0.128 4.213 4.340 0.000 0.000 0.251 219 R C -0.778 175.468 176.300 -0.090 0.000 0.971 219 R CA 0.317 56.348 56.100 -0.115 0.000 0.658 219 R CB -2.178 28.067 30.300 -0.092 0.000 1.095 219 R HN -0.014 nan 8.270 nan 0.000 0.443 220 V N 1.688 121.540 119.914 -0.103 0.000 2.439 220 V HA 0.320 4.440 4.120 0.000 0.000 0.282 220 V C -1.229 174.876 176.094 0.020 0.000 1.039 220 V CA -1.747 60.532 62.300 -0.035 0.000 0.913 220 V CB 1.454 33.285 31.823 0.012 0.000 0.983 220 V HN 0.123 nan 8.190 nan 0.000 0.460 221 P HA 0.320 nan 4.420 nan 0.000 0.271 221 P C -1.080 176.249 177.300 0.049 0.000 1.216 221 P CA -0.016 63.100 63.100 0.027 0.000 0.776 221 P CB 1.007 32.716 31.700 0.015 0.000 0.881 222 V N 0.669 120.537 119.914 -0.076 0.000 2.817 222 V HA 0.318 4.438 4.120 0.000 0.000 0.303 222 V C -0.092 175.909 176.094 -0.156 0.000 1.151 222 V CA -0.520 61.693 62.300 -0.145 0.000 0.929 222 V CB 2.202 33.704 31.823 -0.534 0.000 1.030 222 V HN 0.408 nan 8.190 nan 0.000 0.427 223 D N 2.353 122.719 120.400 -0.057 0.000 2.479 223 D HA 0.282 4.922 4.640 0.000 0.000 0.216 223 D C -0.084 176.371 176.300 0.258 0.000 1.110 223 D CA 1.000 55.066 54.000 0.109 0.000 0.841 223 D CB 1.504 42.441 40.800 0.228 0.000 1.040 223 D HN 0.606 nan 8.370 nan 0.000 0.505 224 F N -1.324 118.711 119.950 0.142 0.000 2.741 224 F HA 0.537 5.064 4.527 0.000 0.000 0.311 224 F C -1.640 174.279 175.800 0.199 0.000 1.149 224 F CA -1.374 56.729 58.000 0.172 0.000 0.930 224 F CB 0.861 40.041 39.000 0.299 0.000 1.312 224 F HN -0.388 nan 8.300 nan 0.000 0.450 225 V N 2.088 122.253 119.914 0.418 0.000 2.547 225 V HA 0.771 4.891 4.120 0.000 0.000 0.299 225 V C -0.429 175.907 176.094 0.403 0.000 1.040 225 V CA -0.219 62.259 62.300 0.298 0.000 0.913 225 V CB 1.773 33.709 31.823 0.189 0.000 0.992 225 V HN 1.056 nan 8.190 nan 0.000 0.449 226 S N 5.216 121.079 115.700 0.273 0.000 2.568 226 S HA 0.897 5.367 4.470 0.000 0.000 0.293 226 S C -0.808 173.792 174.600 0.000 0.000 1.089 226 S CA -0.939 57.390 58.200 0.215 0.000 0.945 226 S CB 2.730 66.128 63.200 0.331 0.000 1.077 226 S HN 0.624 nan 8.310 nan 0.000 0.485 227 R N 0.554 121.040 120.500 -0.024 0.000 2.629 227 R HA 0.347 4.687 4.340 0.000 0.000 0.266 227 R C -1.709 174.589 176.300 -0.003 0.000 1.051 227 R CA -0.381 55.652 56.100 -0.112 0.000 0.895 227 R CB 1.749 32.011 30.300 -0.064 0.000 1.246 227 R HN 1.039 nan 8.270 nan 0.000 0.459 228 H N 0.174 119.180 119.070 -0.106 0.000 2.533 228 H HA 0.767 5.323 4.556 0.000 0.000 0.343 228 H C -0.484 174.823 175.328 -0.035 0.000 1.160 228 H CA -1.029 54.952 56.048 -0.113 0.000 1.218 228 H CB 2.152 31.857 29.762 -0.095 0.000 1.566 228 H HN 0.619 nan 8.280 nan 0.000 0.522 229 A N 2.504 125.351 122.820 0.045 0.000 2.427 229 A HA 0.608 4.928 4.320 0.000 0.000 0.298 229 A C -1.853 175.705 177.584 -0.044 0.000 1.036 229 A CA -0.474 51.644 52.037 0.134 0.000 0.701 229 A CB 0.834 20.026 19.000 0.321 0.000 1.250 229 A HN 0.643 nan 8.150 nan 0.000 0.412 230 Y N -0.318 120.138 120.300 0.260 0.000 2.625 230 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 230 Y C 1.097 177.140 175.900 0.238 0.000 1.123 230 Y CA -0.005 58.256 58.100 0.268 0.000 1.046 230 Y CB 2.645 41.311 38.460 0.343 0.000 1.299 230 Y HN 0.666 nan 8.280 nan 0.000 0.464 231 T N -3.522 111.254 114.554 0.369 0.000 3.145 231 T HA 0.189 4.539 4.350 0.000 0.000 0.281 231 T C -0.095 174.717 174.700 0.186 0.000 1.003 231 T CA -0.209 62.046 62.100 0.259 0.000 0.901 231 T CB -0.315 68.712 68.868 0.264 0.000 1.112 231 T HN 0.454 nan 8.240 nan 0.000 0.535 232 S N 1.428 117.222 115.700 0.157 0.000 2.554 232 S HA 0.534 5.004 4.470 0.000 0.000 0.278 232 S C -0.056 174.602 174.600 0.097 0.000 1.242 232 S CA -1.002 57.212 58.200 0.023 0.000 1.051 232 S CB 1.410 64.486 63.200 -0.207 0.000 0.986 232 S HN 0.336 nan 8.310 nan 0.000 0.502 233 K N 1.093 121.548 120.400 0.093 0.000 2.120 233 K HA 0.487 4.807 4.320 0.000 0.000 0.245 233 K C 0.562 177.242 176.600 0.133 0.000 1.024 233 K CA -0.419 55.950 56.287 0.136 0.000 0.906 233 K CB 0.324 32.891 32.500 0.112 0.000 1.051 233 K HN 0.827 nan 8.250 nan 0.000 0.491 234 A N 2.722 125.651 122.820 0.183 0.000 2.561 234 A HA 0.102 4.422 4.320 0.000 0.000 0.234 234 A C -1.931 175.701 177.584 0.081 0.000 1.055 234 A CA -0.840 51.297 52.037 0.167 0.000 0.756 234 A CB -0.736 18.346 19.000 0.137 0.000 0.986 234 A HN 0.434 nan 8.150 nan 0.000 0.505 235 P HA 0.032 nan 4.420 nan 0.000 0.268 235 P C -0.020 177.255 177.300 -0.042 0.000 1.205 235 P CA 0.349 63.388 63.100 -0.102 0.000 0.771 235 P CB 0.321 31.813 31.700 -0.347 0.000 0.858 236 H N 1.185 120.255 119.070 0.001 0.000 2.622 236 H HA 0.361 4.917 4.556 0.000 0.000 0.269 236 H C 0.144 175.490 175.328 0.029 0.000 0.977 236 H CA -0.052 56.003 56.048 0.010 0.000 1.179 236 H CB 0.873 30.645 29.762 0.017 0.000 1.458 236 H HN 0.342 nan 8.280 nan 0.000 0.531 237 K N 1.034 121.267 120.400 -0.279 0.000 2.550 237 K HA 0.327 4.647 4.320 0.000 0.000 0.252 237 K C -1.359 175.227 176.600 -0.024 0.000 0.943 237 K CA -0.525 55.719 56.287 -0.071 0.000 0.806 237 K CB 2.601 35.107 32.500 0.010 0.000 1.289 237 K HN 0.049 nan 8.250 nan 0.000 0.435 238 K N 1.344 121.741 120.400 -0.004 0.000 2.350 238 K HA 0.559 4.879 4.320 0.000 0.000 0.241 238 K C -0.769 175.884 176.600 0.090 0.000 0.994 238 K CA -0.910 55.379 56.287 0.003 0.000 0.839 238 K CB 2.278 34.728 32.500 -0.083 0.000 1.244 238 K HN 0.484 nan 8.250 nan 0.000 0.443 239 T N 0.145 114.750 114.554 0.086 0.000 2.816 239 T HA 0.209 4.559 4.350 0.000 0.000 0.299 239 T C 0.325 175.041 174.700 0.027 0.000 1.230 239 T CA -0.722 61.419 62.100 0.068 0.000 1.007 239 T CB 0.486 69.384 68.868 0.050 0.000 1.289 239 T HN 0.587 nan 8.240 nan 0.000 0.508 240 F N 1.173 121.126 119.950 0.005 0.000 2.373 240 F HA 0.044 4.571 4.527 0.000 0.000 0.300 240 F C 1.397 177.162 175.800 -0.058 0.000 1.080 240 F CA 1.689 59.682 58.000 -0.012 0.000 1.417 240 F CB -0.088 38.903 39.000 -0.015 0.000 1.070 240 F HN 0.677 nan 8.300 nan 0.000 0.546 241 E N -1.707 118.027 120.200 -0.777 0.000 2.603 241 E HA 0.168 4.518 4.350 0.000 0.000 0.224 241 E C -0.511 175.778 176.600 -0.517 0.000 0.896 241 E CA -0.374 55.588 56.400 -0.730 0.000 1.224 241 E CB -0.287 28.698 29.700 -1.191 0.000 1.206 241 E HN 0.505 nan 8.360 nan 0.000 0.576 242 Y N 0.099 120.239 120.300 -0.266 0.000 2.485 242 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 242 Y C -0.884 174.931 175.900 -0.142 0.000 0.998 242 Y CA -1.596 56.308 58.100 -0.325 0.000 1.059 242 Y CB 1.552 39.636 38.460 -0.628 0.000 1.234 242 Y HN -0.063 nan 8.280 nan 0.000 0.461 243 Y N 1.528 121.677 120.300 -0.252 0.000 2.335 243 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 243 Y C -0.979 174.660 175.900 -0.435 0.000 0.977 243 Y CA -1.867 56.077 58.100 -0.261 0.000 1.114 243 Y CB 0.637 39.002 38.460 -0.158 0.000 1.182 243 Y HN 0.460 nan 8.280 nan 0.000 0.463 244 Y N 2.745 122.984 120.300 -0.102 0.000 2.330 244 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 244 Y C -0.112 175.590 175.900 -0.330 0.000 1.036 244 Y CA -0.613 57.336 58.100 -0.251 0.000 1.125 244 Y CB 1.448 39.701 38.460 -0.346 0.000 1.194 244 Y HN 0.456 nan 8.280 nan 0.000 0.469 245 Q N 1.937 121.758 119.800 0.036 0.000 2.345 245 Q HA 0.322 4.662 4.340 0.000 0.000 0.275 245 Q C -1.254 174.863 176.000 0.195 0.000 1.063 245 Q CA -1.118 54.752 55.803 0.110 0.000 0.819 245 Q CB 2.745 31.463 28.738 -0.033 0.000 1.356 245 Q HN 0.612 nan 8.270 nan 0.000 0.418 246 E N 1.364 121.701 120.200 0.228 0.000 2.392 246 E HA 0.311 4.661 4.350 0.000 0.000 0.259 246 E C -0.805 175.832 176.600 0.062 0.000 1.108 246 E CA -0.028 56.430 56.400 0.097 0.000 0.916 246 E CB 0.781 30.494 29.700 0.021 0.000 0.989 246 E HN 0.307 nan 8.360 nan 0.000 0.432 247 L N 2.024 123.281 121.223 0.056 0.000 2.365 247 L HA 0.335 4.675 4.340 0.000 0.000 0.273 247 L C -0.255 176.686 176.870 0.120 0.000 1.000 247 L CA -0.783 54.100 54.840 0.071 0.000 0.819 247 L CB 1.828 43.912 42.059 0.042 0.000 1.284 247 L HN 0.483 nan 8.230 nan 0.000 0.418 248 E N 2.738 123.026 120.200 0.147 0.000 2.374 248 E HA 0.234 4.584 4.350 0.000 0.000 0.260 248 E C -2.321 174.413 176.600 0.224 0.000 1.101 248 E CA -1.419 55.072 56.400 0.152 0.000 0.907 248 E CB 0.261 30.042 29.700 0.135 0.000 1.014 248 E HN 0.306 nan 8.360 nan 0.000 0.427 249 P HA 0.048 nan 4.420 nan 0.000 0.274 249 P C -2.174 175.119 177.300 -0.012 0.000 1.246 249 P CA -1.294 61.859 63.100 0.089 0.000 0.795 249 P CB 0.075 31.790 31.700 0.025 0.000 1.006 250 P HA -0.177 nan 4.420 nan 0.000 0.218 250 P C 1.411 178.588 177.300 -0.205 0.000 1.148 250 P CA 1.426 64.268 63.100 -0.431 0.000 0.822 250 P CB -0.167 31.149 31.700 -0.640 0.000 0.784 251 E N -0.108 120.008 120.200 -0.139 0.000 2.171 251 E HA -0.228 4.122 4.350 0.000 0.000 0.197 251 E C 1.440 177.986 176.600 -0.090 0.000 0.997 251 E CA 1.407 57.747 56.400 -0.099 0.000 0.810 251 E CB -0.574 29.093 29.700 -0.055 0.000 0.738 251 E HN 0.290 nan 8.360 nan 0.000 0.467 252 D N 0.036 120.409 120.400 -0.045 0.000 2.097 252 D HA -0.147 4.493 4.640 0.000 0.000 0.195 252 D C 1.929 178.208 176.300 -0.035 0.000 0.989 252 D CA 0.917 54.911 54.000 -0.011 0.000 0.827 252 D CB -0.204 40.627 40.800 0.050 0.000 0.966 252 D HN 0.126 nan 8.370 nan 0.000 0.456 253 M N -0.192 119.373 119.600 -0.058 0.000 2.086 253 M HA -0.126 4.354 4.480 0.000 0.000 0.261 253 M C 1.792 177.847 176.300 -0.408 0.000 1.067 253 M CA 1.256 56.467 55.300 -0.148 0.000 1.116 253 M CB 0.009 32.510 32.600 -0.164 0.000 1.348 253 M HN 0.031 nan 8.290 nan 0.000 0.407 254 L N -0.403 120.549 121.223 -0.451 0.000 2.131 254 L HA -0.207 4.133 4.340 0.000 0.000 0.210 254 L C 2.090 178.755 176.870 -0.341 0.000 1.092 254 L CA 1.269 55.813 54.840 -0.493 0.000 0.759 254 L CB -0.713 41.176 42.059 -0.283 0.000 0.903 254 L HN 0.357 nan 8.230 nan 0.000 0.435 255 E N -0.142 119.930 120.200 -0.214 0.000 2.077 255 E HA -0.248 4.102 4.350 0.000 0.000 0.193 255 E C 2.258 178.796 176.600 -0.103 0.000 0.989 255 E CA 1.074 57.378 56.400 -0.160 0.000 0.800 255 E CB -0.056 29.591 29.700 -0.088 0.000 0.746 255 E HN 0.509 nan 8.360 nan 0.000 0.452 256 Q N -0.179 119.606 119.800 -0.026 0.000 2.045 256 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 256 Q C 2.038 178.135 176.000 0.161 0.000 0.991 256 Q CA 1.426 57.277 55.803 0.080 0.000 0.851 256 Q CB -0.229 28.603 28.738 0.157 0.000 0.911 256 Q HN 0.249 nan 8.270 nan 0.000 0.418 257 F N 1.074 120.932 119.950 -0.153 0.000 2.091 257 F HA -0.205 4.322 4.527 0.000 0.000 0.299 257 F C 2.293 177.956 175.800 -0.229 0.000 1.103 257 F CA 1.282 59.188 58.000 -0.156 0.000 1.228 257 F CB -0.691 38.230 39.000 -0.131 0.000 0.984 257 F HN 0.014 nan 8.300 nan 0.000 0.477 258 K N -0.574 119.666 120.400 -0.267 0.000 2.097 258 K HA -0.120 4.200 4.320 0.000 0.000 0.205 258 K C 2.076 178.588 176.600 -0.146 0.000 1.050 258 K CA 1.624 57.660 56.287 -0.419 0.000 0.938 258 K CB -0.206 31.889 32.500 -0.676 0.000 0.718 258 K HN 0.138 nan 8.250 nan 0.000 0.442 259 T N 0.258 114.758 114.554 -0.090 0.000 2.777 259 T HA -0.082 4.268 4.350 0.000 0.000 0.266 259 T C 1.732 176.434 174.700 0.002 0.000 1.040 259 T CA 1.275 63.356 62.100 -0.031 0.000 1.141 259 T CB 0.015 68.875 68.868 -0.014 0.000 0.868 259 T HN -0.027 nan 8.240 nan 0.000 0.444 260 V N 1.716 121.637 119.914 0.012 0.000 2.358 260 V HA -0.106 4.014 4.120 0.000 0.000 0.246 260 V C 2.562 178.671 176.094 0.025 0.000 1.047 260 V CA 1.434 63.748 62.300 0.024 0.000 1.035 260 V CB -0.608 31.224 31.823 0.015 0.000 0.658 260 V HN 0.234 nan 8.190 nan 0.000 0.452 261 R N 1.494 122.006 120.500 0.020 0.000 2.103 261 R HA -0.156 4.184 4.340 0.000 0.000 0.242 261 R C 2.073 178.392 176.300 0.033 0.000 1.142 261 R CA 2.096 58.218 56.100 0.037 0.000 0.960 261 R CB -0.952 29.392 30.300 0.073 0.000 0.858 261 R HN 0.468 nan 8.270 nan 0.000 0.439 262 A N 0.002 122.834 122.820 0.021 0.000 1.930 262 A HA 0.034 4.354 4.320 0.000 0.000 0.215 262 A C 2.283 179.881 177.584 0.024 0.000 1.176 262 A CA 0.997 53.046 52.037 0.019 0.000 0.632 262 A CB -0.441 18.563 19.000 0.008 0.000 0.819 262 A HN 0.333 nan 8.150 nan 0.000 0.445 263 L N -0.297 120.945 121.223 0.032 0.000 1.990 263 L HA -0.254 4.086 4.340 0.000 0.000 0.213 263 L C 2.508 179.413 176.870 0.057 0.000 1.072 263 L CA 1.733 56.602 54.840 0.048 0.000 0.755 263 L CB -0.609 41.487 42.059 0.062 0.000 0.889 263 L HN 0.402 nan 8.230 nan 0.000 0.432 264 I N -0.609 119.997 120.570 0.061 0.000 2.151 264 I HA -0.348 3.822 4.170 0.000 0.000 0.243 264 I C 2.655 178.793 176.117 0.033 0.000 1.080 264 I CA 1.430 62.771 61.300 0.069 0.000 1.339 264 I CB -0.384 37.658 38.000 0.070 0.000 1.039 264 I HN 0.210 nan 8.210 nan 0.000 0.409 265 R N 0.213 120.716 120.500 0.005 0.000 2.193 265 R HA -0.161 4.179 4.340 0.000 0.000 0.229 265 R C 1.883 178.163 176.300 -0.032 0.000 1.110 265 R CA 0.971 57.048 56.100 -0.040 0.000 0.988 265 R CB -0.099 30.187 30.300 -0.022 0.000 0.871 265 R HN 0.414 nan 8.270 nan 0.000 0.458 266 Q N -0.284 119.515 119.800 -0.001 0.000 2.319 266 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 266 Q C 0.229 176.235 176.000 0.010 0.000 0.896 266 Q CA 0.032 55.836 55.803 0.002 0.000 0.942 266 Q CB 1.037 29.782 28.738 0.011 0.000 1.083 266 Q HN 0.191 nan 8.270 nan 0.000 0.510 267 S N -1.068 114.649 115.700 0.028 0.000 2.713 267 S HA 0.357 4.827 4.470 0.000 0.000 0.277 267 S C -1.929 172.675 174.600 0.006 0.000 1.168 267 S CA -1.295 56.939 58.200 0.057 0.000 0.994 267 S CB 0.749 64.031 63.200 0.136 0.000 1.054 267 S HN -0.179 nan 8.310 nan 0.000 0.555 268 P HA 0.126 nan 4.420 nan 0.000 0.228 268 P C -0.446 176.577 177.300 -0.462 0.000 1.151 268 P CA 0.903 63.843 63.100 -0.266 0.000 0.770 268 P CB -0.167 31.302 31.700 -0.386 0.000 0.786 269 F N -0.297 119.643 119.950 -0.017 0.000 2.438 269 F HA 0.307 4.834 4.527 0.000 0.000 0.315 269 F C -1.353 174.423 175.800 -0.041 0.000 1.258 269 F CA -2.262 55.734 58.000 -0.008 0.000 1.180 269 F CB 0.692 39.694 39.000 0.004 0.000 1.412 269 F HN -0.057 nan 8.300 nan 0.000 0.544 270 P HA -0.174 nan 4.420 nan 0.000 0.221 270 P C 0.554 177.621 177.300 -0.389 0.000 1.145 270 P CA 1.695 64.660 63.100 -0.225 0.000 0.795 270 P CB 0.029 31.505 31.700 -0.373 0.000 0.775 271 H N -1.806 117.334 119.070 0.117 0.000 2.549 271 H HA 0.263 4.819 4.556 0.000 0.000 0.279 271 H C 0.858 176.249 175.328 0.105 0.000 1.018 271 H CA -0.523 55.583 56.048 0.097 0.000 1.175 271 H CB -0.360 29.450 29.762 0.080 0.000 1.485 271 H HN 0.037 nan 8.280 nan 0.000 0.543 272 L N 2.801 124.134 121.223 0.183 0.000 2.540 272 L HA 0.052 4.392 4.340 0.000 0.000 0.276 272 L C -1.830 175.108 176.870 0.114 0.000 1.212 272 L CA -1.666 53.269 54.840 0.158 0.000 0.893 272 L CB 0.433 42.568 42.059 0.128 0.000 1.138 272 L HN 0.035 nan 8.230 nan 0.000 0.491 273 P HA 0.013 nan 4.420 nan 0.000 0.266 273 P C -0.811 176.467 177.300 -0.035 0.000 1.193 273 P CA 0.112 63.200 63.100 -0.021 0.000 0.770 273 P CB 0.514 32.208 31.700 -0.010 0.000 0.836 274 L N 3.875 124.968 121.223 -0.217 0.000 2.349 274 L HA 0.379 4.719 4.340 0.000 0.000 0.278 274 L C -0.664 175.995 176.870 -0.351 0.000 0.996 274 L CA -0.581 54.173 54.840 -0.143 0.000 0.825 274 L CB 0.857 42.855 42.059 -0.103 0.000 1.243 274 L HN 0.471 nan 8.230 nan 0.000 0.412 275 H N 6.070 125.146 119.070 0.010 0.000 2.547 275 H HA 0.369 4.925 4.556 0.000 0.000 0.342 275 H C -0.453 174.833 175.328 -0.070 0.000 1.048 275 H CA -0.689 55.328 56.048 -0.052 0.000 1.204 275 H CB 2.637 32.381 29.762 -0.030 0.000 1.493 275 H HN 0.379 nan 8.280 nan 0.000 0.511 276 I N 4.149 124.702 120.570 -0.029 0.000 2.281 276 I HA -0.025 4.145 4.170 0.000 0.000 0.293 276 I C 1.547 177.664 176.117 0.001 0.000 1.085 276 I CA 0.047 61.289 61.300 -0.096 0.000 1.257 276 I CB 0.365 38.129 38.000 -0.392 0.000 1.430 276 I HN 0.599 nan 8.210 nan 0.000 0.489 277 T N 1.950 116.492 114.554 -0.020 0.000 3.100 277 T HA 0.199 4.549 4.350 0.000 0.000 0.253 277 T C 0.529 175.040 174.700 -0.315 0.000 1.118 277 T CA 0.189 62.167 62.100 -0.203 0.000 1.058 277 T CB 0.145 68.843 68.868 -0.283 0.000 0.953 277 T HN 0.561 nan 8.240 nan 0.000 0.515 278 E N 0.335 120.327 120.200 -0.347 0.000 2.304 278 E HA 0.530 4.880 4.350 0.000 0.000 0.277 278 E C -1.768 174.619 176.600 -0.355 0.000 0.898 278 E CA -1.175 54.906 56.400 -0.532 0.000 0.764 278 E CB 2.174 31.162 29.700 -1.186 0.000 1.216 278 E HN 0.546 nan 8.360 nan 0.000 0.419 279 Y N 1.031 121.065 120.300 -0.443 0.000 2.571 279 Y HA 0.732 5.282 4.550 0.000 0.000 0.341 279 Y C -1.259 174.372 175.900 -0.448 0.000 1.076 279 Y CA -0.614 57.182 58.100 -0.507 0.000 1.029 279 Y CB 1.964 40.432 38.460 0.013 0.000 1.308 279 Y HN 0.646 nan 8.280 nan 0.000 0.461 280 N N -0.639 117.837 118.700 -0.373 0.000 3.356 280 N HA 0.211 4.951 4.740 0.000 0.000 0.246 280 N C 0.126 175.766 175.510 0.216 0.000 1.480 280 N CA -0.103 52.871 53.050 -0.126 0.000 0.877 280 N CB 1.382 39.772 38.487 -0.162 0.000 1.431 280 N HN 0.892 nan 8.380 nan 0.000 0.500 281 T N -1.527 113.139 114.554 0.188 0.000 2.639 281 T HA -0.019 4.331 4.350 0.000 0.000 0.261 281 T C 1.036 175.857 174.700 0.202 0.000 1.053 281 T CA 1.047 63.151 62.100 0.006 0.000 1.158 281 T CB -0.470 68.205 68.868 -0.320 0.000 0.863 281 T HN 0.305 nan 8.240 nan 0.000 0.413 282 S N 0.869 116.736 115.700 0.279 0.000 2.489 282 S HA 0.411 4.881 4.470 0.000 0.000 0.291 282 S C 0.376 175.184 174.600 0.348 0.000 1.151 282 S CA -1.002 57.267 58.200 0.115 0.000 1.082 282 S CB 0.789 63.885 63.200 -0.172 0.000 1.019 282 S HN 0.538 nan 8.310 nan 0.000 0.492 283 Y N 2.708 123.041 120.300 0.056 0.000 2.471 283 Y HA 0.429 4.979 4.550 0.000 0.000 0.286 283 Y C 0.734 176.775 175.900 0.234 0.000 1.188 283 Y CA -0.618 57.251 58.100 -0.385 0.000 1.286 283 Y CB -0.811 37.003 38.460 -1.075 0.000 1.072 283 Y HN 0.466 nan 8.280 nan 0.000 0.517 284 S N 3.176 119.002 115.700 0.210 0.000 2.462 284 S HA 0.370 4.840 4.470 0.000 0.000 0.294 284 S C -2.032 172.265 174.600 -0.505 0.000 1.144 284 S CA -1.777 56.429 58.200 0.010 0.000 1.088 284 S CB 1.267 64.384 63.200 -0.138 0.000 1.009 284 S HN 0.156 nan 8.310 nan 0.000 0.484 285 P HA 0.198 nan 4.420 nan 0.000 0.255 285 P C 0.329 177.352 177.300 -0.461 0.000 1.357 285 P CA 0.133 62.538 63.100 -1.158 0.000 0.839 285 P CB -0.726 30.541 31.700 -0.722 0.000 1.356 286 I N -4.447 115.916 120.570 -0.346 0.000 3.376 286 I HA 0.444 4.614 4.170 0.000 0.000 0.326 286 I C -0.448 175.569 176.117 -0.166 0.000 1.538 286 I CA -0.648 60.551 61.300 -0.168 0.000 0.989 286 I CB -0.053 37.844 38.000 -0.171 0.000 1.413 286 I HN -0.277 nan 8.210 nan 0.000 0.547 287 N N 2.959 121.487 118.700 -0.287 0.000 2.511 287 N HA 0.413 5.153 4.740 0.000 0.000 0.249 287 N C -1.992 173.224 175.510 -0.489 0.000 0.971 287 N CA -2.206 50.599 53.050 -0.407 0.000 0.938 287 N CB 2.030 40.242 38.487 -0.458 0.000 1.131 287 N HN -0.066 nan 8.380 nan 0.000 0.505 288 P HA -0.143 nan 4.420 nan 0.000 0.223 288 P C 1.400 178.399 177.300 -0.501 0.000 1.144 288 P CA 0.764 63.598 63.100 -0.443 0.000 0.783 288 P CB 0.235 31.706 31.700 -0.382 0.000 0.771 289 V N -2.731 116.903 119.914 -0.467 0.000 2.453 289 V HA -0.292 3.828 4.120 0.000 0.000 0.252 289 V C 2.059 177.915 176.094 -0.397 0.000 1.068 289 V CA 1.932 63.973 62.300 -0.431 0.000 1.070 289 V CB -1.915 29.681 31.823 -0.377 0.000 0.664 289 V HN 0.243 nan 8.190 nan 0.000 0.461 290 H N 0.767 119.674 119.070 -0.271 0.000 2.491 290 H HA -0.028 4.528 4.556 0.000 0.000 0.290 290 H C 1.598 176.784 175.328 -0.237 0.000 1.050 290 H CA 1.558 57.491 56.048 -0.193 0.000 1.309 290 H CB -0.248 29.407 29.762 -0.179 0.000 1.392 290 H HN 0.553 nan 8.280 nan 0.000 0.554 291 D N 0.920 121.135 120.400 -0.308 0.000 2.340 291 D HA -0.014 4.626 4.640 0.000 0.000 0.220 291 D C 1.085 177.042 176.300 -0.571 0.000 1.039 291 D CA 0.295 54.045 54.000 -0.416 0.000 0.866 291 D CB 0.302 40.770 40.800 -0.554 0.000 0.913 291 D HN 0.409 nan 8.370 nan 0.000 0.523 292 T N -3.341 110.901 114.554 -0.519 0.000 2.948 292 T HA 0.606 4.956 4.350 0.000 0.000 0.285 292 T C 1.330 175.942 174.700 -0.146 0.000 1.019 292 T CA -0.502 61.320 62.100 -0.464 0.000 1.013 292 T CB 2.244 70.796 68.868 -0.526 0.000 1.117 292 T HN -0.143 nan 8.240 nan 0.000 0.533 293 A N 0.569 123.366 122.820 -0.038 0.000 1.968 293 A HA 0.105 4.425 4.320 0.000 0.000 0.217 293 A C 2.158 179.782 177.584 0.067 0.000 1.169 293 A CA 1.166 53.237 52.037 0.056 0.000 0.638 293 A CB -1.059 18.001 19.000 0.099 0.000 0.812 293 A HN 0.920 nan 8.150 nan 0.000 0.446 294 L N 0.190 121.434 121.223 0.035 0.000 2.043 294 L HA -0.249 4.091 4.340 0.000 0.000 0.212 294 L C 2.255 179.189 176.870 0.107 0.000 1.075 294 L CA 2.176 57.059 54.840 0.071 0.000 0.752 294 L CB -0.418 41.661 42.059 0.033 0.000 0.891 294 L HN 0.537 nan 8.230 nan 0.000 0.432 295 N N -0.517 118.208 118.700 0.042 0.000 2.120 295 N HA -0.200 4.540 4.740 0.000 0.000 0.188 295 N C 1.817 177.417 175.510 0.149 0.000 1.024 295 N CA 1.314 54.411 53.050 0.079 0.000 0.852 295 N CB -0.009 38.508 38.487 0.050 0.000 1.003 295 N HN 0.527 nan 8.380 nan 0.000 0.424 296 A N 1.066 123.951 122.820 0.109 0.000 1.877 296 A HA -0.045 4.275 4.320 0.000 0.000 0.216 296 A C 2.366 180.010 177.584 0.100 0.000 1.186 296 A CA 1.940 54.037 52.037 0.099 0.000 0.620 296 A CB -0.914 18.148 19.000 0.104 0.000 0.822 296 A HN 0.433 nan 8.150 nan 0.000 0.443 297 A N -1.830 121.075 122.820 0.141 0.000 1.933 297 A HA -0.104 4.216 4.320 0.000 0.000 0.218 297 A C 2.152 179.778 177.584 0.070 0.000 1.175 297 A CA 1.581 53.708 52.037 0.150 0.000 0.628 297 A CB -0.782 18.341 19.000 0.206 0.000 0.814 297 A HN 0.723 nan 8.150 nan 0.000 0.444 298 Y N 0.144 120.450 120.300 0.011 0.000 2.133 298 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 298 Y C 2.105 177.971 175.900 -0.055 0.000 1.134 298 Y CA 1.640 59.742 58.100 0.005 0.000 1.133 298 Y CB -0.008 38.485 38.460 0.056 0.000 0.987 298 Y HN 0.224 nan 8.280 nan 0.000 0.502 299 I N 0.556 121.299 120.570 0.289 0.000 2.315 299 I HA -0.261 3.909 4.170 0.000 0.000 0.248 299 I C 2.696 178.696 176.117 -0.196 0.000 1.117 299 I CA 1.387 62.797 61.300 0.183 0.000 1.404 299 I CB -1.978 36.172 38.000 0.249 0.000 1.071 299 I HN 0.378 nan 8.210 nan 0.000 0.419 300 A N 1.054 123.657 122.820 -0.361 0.000 1.927 300 A HA -0.311 4.009 4.320 0.000 0.000 0.220 300 A C 2.471 179.379 177.584 -1.126 0.000 1.185 300 A CA 2.408 54.032 52.037 -0.687 0.000 0.639 300 A CB -0.694 17.951 19.000 -0.591 0.000 0.820 300 A HN 0.366 nan 8.150 nan 0.000 0.451 301 R N -0.037 119.800 120.500 -1.105 0.000 2.083 301 R HA -0.080 4.260 4.340 0.000 0.000 0.237 301 R C 1.767 177.839 176.300 -0.380 0.000 1.137 301 R CA 2.066 57.759 56.100 -0.679 0.000 0.951 301 R CB -0.702 29.427 30.300 -0.285 0.000 0.851 301 R HN 0.530 nan 8.270 nan 0.000 0.434 302 I N 0.287 120.659 120.570 -0.330 0.000 2.252 302 I HA -0.246 3.924 4.170 0.000 0.000 0.245 302 I C 2.031 178.050 176.117 -0.164 0.000 1.102 302 I CA 1.070 62.211 61.300 -0.264 0.000 1.385 302 I CB -0.217 37.677 38.000 -0.177 0.000 1.064 302 I HN 0.164 nan 8.210 nan 0.000 0.414 303 L N -0.552 120.519 121.223 -0.254 0.000 2.079 303 L HA -0.225 4.115 4.340 0.000 0.000 0.210 303 L C 2.664 179.433 176.870 -0.169 0.000 1.081 303 L CA 1.134 55.770 54.840 -0.340 0.000 0.752 303 L CB -0.637 40.569 42.059 -1.422 0.000 0.896 303 L HN 0.190 nan 8.230 nan 0.000 0.433 304 S N -0.731 114.862 115.700 -0.178 0.000 2.368 304 S HA -0.167 4.303 4.470 0.000 0.000 0.225 304 S C 1.792 176.527 174.600 0.226 0.000 1.030 304 S CA 1.446 59.757 58.200 0.184 0.000 0.999 304 S CB 0.043 63.362 63.200 0.199 0.000 0.844 304 S HN 0.461 nan 8.310 nan 0.000 0.459 305 E N -1.131 119.109 120.200 0.065 0.000 2.465 305 E HA 0.166 4.516 4.350 0.000 0.000 0.209 305 E C 1.992 178.516 176.600 -0.126 0.000 0.951 305 E CA 0.277 56.672 56.400 -0.009 0.000 0.997 305 E CB 0.058 29.752 29.700 -0.010 0.000 1.025 305 E HN 0.483 nan 8.360 nan 0.000 0.500 306 G N 1.058 109.715 108.800 -0.238 0.000 2.422 306 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 306 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 306 G C 1.488 176.208 174.900 -0.301 0.000 1.146 306 G CA 0.818 45.604 45.100 -0.524 0.000 0.769 306 G HN 0.348 nan 8.290 nan 0.000 0.547 307 G N 0.377 109.172 108.800 -0.008 0.000 2.535 307 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 307 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 307 G C 1.244 176.106 174.900 -0.063 0.000 1.122 307 G CA 0.945 46.127 45.100 0.138 0.000 0.769 307 G HN 0.315 nan 8.290 nan 0.000 0.549 308 D N -0.591 119.638 120.400 -0.284 0.000 2.264 308 D HA -0.017 4.623 4.640 0.000 0.000 0.208 308 D C 1.370 177.382 176.300 -0.480 0.000 0.966 308 D CA 0.795 54.495 54.000 -0.500 0.000 0.864 308 D CB -0.031 40.188 40.800 -0.969 0.000 0.933 308 D HN 0.610 nan 8.370 nan 0.000 0.499 309 Y N -0.797 119.519 120.300 0.027 0.000 2.526 309 Y HA 0.169 4.719 4.550 0.000 0.000 0.265 309 Y C 0.730 176.614 175.900 -0.027 0.000 1.092 309 Y CA -0.501 57.612 58.100 0.022 0.000 1.277 309 Y CB 1.060 39.566 38.460 0.077 0.000 1.228 309 Y HN -0.230 nan 8.280 nan 0.000 0.507 310 V N -3.289 116.661 119.914 0.060 0.000 3.007 310 V HA 0.440 4.560 4.120 0.000 0.000 0.311 310 V C -0.766 175.280 176.094 -0.080 0.000 1.120 310 V CA -0.912 61.349 62.300 -0.065 0.000 0.980 310 V CB 2.072 33.765 31.823 -0.218 0.000 1.033 310 V HN -0.035 nan 8.190 nan 0.000 0.429 311 D N 1.755 122.014 120.400 -0.234 0.000 2.277 311 D HA 0.171 4.811 4.640 0.000 0.000 0.208 311 D C 0.831 176.955 176.300 -0.293 0.000 0.962 311 D CA 1.747 55.550 54.000 -0.329 0.000 0.865 311 D CB 0.268 40.726 40.800 -0.570 0.000 0.939 311 D HN 1.008 nan 8.370 nan 0.000 0.510 312 S N -0.172 115.465 115.700 -0.105 0.000 2.543 312 S HA 0.575 5.045 4.470 0.000 0.000 0.274 312 S C -1.682 173.093 174.600 0.292 0.000 1.149 312 S CA -1.188 57.089 58.200 0.128 0.000 0.866 312 S CB 0.590 63.917 63.200 0.213 0.000 1.111 312 S HN 0.092 nan 8.310 nan 0.000 0.457 313 F N -0.087 119.931 119.950 0.114 0.000 2.617 313 F HA 0.804 5.331 4.527 0.000 0.000 0.325 313 F C -0.429 175.619 175.800 0.413 0.000 1.179 313 F CA -1.026 57.042 58.000 0.113 0.000 0.965 313 F CB 1.455 40.399 39.000 -0.094 0.000 1.232 313 F HN 0.575 nan 8.300 nan 0.000 0.461 314 S N 3.984 119.915 115.700 0.385 0.000 2.461 314 S HA 0.336 4.806 4.470 0.000 0.000 0.322 314 S C -1.047 173.614 174.600 0.102 0.000 1.063 314 S CA -0.407 57.890 58.200 0.162 0.000 1.120 314 S CB 0.012 63.185 63.200 -0.045 0.000 0.968 314 S HN 0.646 nan 8.310 nan 0.000 0.467 315 Y N 5.729 125.934 120.300 -0.158 0.000 2.650 315 Y HA 0.134 4.684 4.550 0.000 0.000 0.331 315 Y C -0.055 175.641 175.900 -0.339 0.000 1.165 315 Y CA 0.057 57.842 58.100 -0.525 0.000 1.473 315 Y CB 0.342 38.610 38.460 -0.320 0.000 1.224 315 Y HN 0.729 nan 8.280 nan 0.000 0.533 316 W N 9.761 130.459 121.300 -1.004 0.000 2.311 316 W HA 0.337 4.997 4.660 0.000 0.000 0.317 316 W C -0.987 174.931 176.519 -1.002 0.000 1.065 316 W CA -0.258 56.577 57.345 -0.850 0.000 1.364 316 W CB 0.885 29.828 29.460 -0.862 0.000 1.233 316 W HN 0.750 nan 8.180 nan 0.000 0.409 317 T N 1.545 115.665 114.554 -0.724 0.000 2.804 317 T HA 0.329 4.679 4.350 0.000 0.000 0.290 317 T C 0.465 175.017 174.700 -0.246 0.000 1.099 317 T CA -0.718 61.025 62.100 -0.595 0.000 1.011 317 T CB 1.153 69.492 68.868 -0.882 0.000 1.291 317 T HN 0.340 nan 8.240 nan 0.000 0.523 318 F N -0.102 119.625 119.950 -0.372 0.000 2.604 318 F HA 0.490 5.017 4.527 0.000 0.000 0.298 318 F C 0.587 176.264 175.800 -0.204 0.000 1.131 318 F CA 0.169 57.992 58.000 -0.296 0.000 1.457 318 F CB -0.092 38.698 39.000 -0.350 0.000 1.095 318 F HN 0.656 nan 8.300 nan 0.000 0.574 319 S N -0.476 114.607 115.700 -1.029 0.000 2.537 319 S HA 0.236 4.706 4.470 0.000 0.000 0.271 319 S C -0.322 173.981 174.600 -0.496 0.000 1.148 319 S CA -0.750 56.930 58.200 -0.867 0.000 0.868 319 S CB 1.127 63.450 63.200 -1.462 0.000 1.115 319 S HN 0.115 nan 8.310 nan 0.000 0.461 320 D N 1.585 121.825 120.400 -0.267 0.000 2.363 320 D HA 0.080 4.720 4.640 0.000 0.000 0.226 320 D C 0.433 176.733 176.300 -0.000 0.000 1.020 320 D CA 0.519 54.450 54.000 -0.115 0.000 0.892 320 D CB -0.008 40.769 40.800 -0.039 0.000 0.900 320 D HN 0.332 nan 8.370 nan 0.000 0.531 321 V N 1.954 121.825 119.914 -0.072 0.000 2.400 321 V HA 0.073 4.193 4.120 0.000 0.000 0.263 321 V C -0.262 175.901 176.094 0.116 0.000 1.026 321 V CA 0.329 62.617 62.300 -0.020 0.000 1.077 321 V CB -0.921 30.863 31.823 -0.066 0.000 1.054 321 V HN -0.039 nan 8.190 nan 0.000 0.477 322 F N 3.197 123.097 119.950 -0.083 0.000 2.669 322 F HA 0.381 4.908 4.527 0.000 0.000 0.315 322 F C 0.345 176.138 175.800 -0.012 0.000 1.109 322 F CA -0.542 57.429 58.000 -0.047 0.000 1.028 322 F CB 2.081 41.051 39.000 -0.051 0.000 1.287 322 F HN 0.439 nan 8.300 nan 0.000 0.452 323 E N 2.655 122.769 120.200 -0.142 0.000 2.810 323 E HA 0.078 4.428 4.350 0.000 0.000 0.214 323 E C 0.626 177.348 176.600 0.202 0.000 0.980 323 E CA 0.021 56.458 56.400 0.062 0.000 1.159 323 E CB 0.694 30.507 29.700 0.188 0.000 1.047 323 E HN 0.718 nan 8.360 nan 0.000 0.484 324 E N 0.767 120.963 120.200 -0.008 0.000 2.118 324 E HA -0.087 4.263 4.350 0.000 0.000 0.195 324 E C 1.032 177.729 176.600 0.162 0.000 0.992 324 E CA 0.926 57.307 56.400 -0.032 0.000 0.804 324 E CB 0.182 29.736 29.700 -0.243 0.000 0.741 324 E HN 0.161 nan 8.360 nan 0.000 0.458 325 M N 1.366 121.049 119.600 0.139 0.000 2.866 325 M HA 0.164 4.644 4.480 0.000 0.000 0.319 325 M C -0.473 175.764 176.300 -0.106 0.000 1.244 325 M CA 0.104 55.434 55.300 0.051 0.000 0.974 325 M CB -0.322 32.280 32.600 0.003 0.000 1.291 325 M HN -0.047 nan 8.290 nan 0.000 0.513 326 D N -0.107 120.118 120.400 -0.292 0.000 10.332 326 D HA -0.148 4.492 4.640 0.000 0.000 0.355 326 D C -0.881 175.177 176.300 -0.404 0.000 3.041 326 D CA 0.263 53.778 54.000 -0.808 0.000 2.465 326 D CB 0.472 40.906 40.800 -0.611 0.000 1.204 326 D HN 0.076 nan 8.370 nan 0.000 1.002 327 V N 1.973 121.662 119.914 -0.376 0.000 2.599 327 V HA 0.209 4.329 4.120 0.000 0.000 0.300 327 V C -1.475 174.494 176.094 -0.208 0.000 1.034 327 V CA -0.581 61.596 62.300 -0.206 0.000 1.115 327 V CB 0.389 32.132 31.823 -0.134 0.000 0.934 327 V HN 0.422 nan 8.190 nan 0.000 0.485 328 P HA -0.029 nan 4.420 nan 0.000 0.261 328 P C 0.295 177.469 177.300 -0.209 0.000 1.158 328 P CA 0.611 63.391 63.100 -0.534 0.000 0.758 328 P CB 0.255 31.509 31.700 -0.744 0.000 0.763 329 K N 1.569 121.884 120.400 -0.141 0.000 2.358 329 K HA 0.436 4.756 4.320 0.000 0.000 0.197 329 K C 0.392 177.006 176.600 0.024 0.000 1.025 329 K CA -0.001 56.319 56.287 0.055 0.000 1.104 329 K CB 0.653 33.186 32.500 0.054 0.000 0.855 329 K HN 0.495 nan 8.250 nan 0.000 0.531 330 A N 0.185 122.995 122.820 -0.018 0.000 2.610 330 A HA 0.226 4.546 4.320 0.000 0.000 0.291 330 A C 0.261 177.832 177.584 -0.022 0.000 1.086 330 A CA -0.726 51.287 52.037 -0.040 0.000 0.677 330 A CB 0.483 19.567 19.000 0.139 0.000 1.278 330 A HN 0.047 nan 8.150 nan 0.000 0.414 331 L N -0.199 120.946 121.223 -0.129 0.000 1.978 331 L HA -0.075 4.265 4.340 0.000 0.000 0.218 331 L C 0.069 176.515 176.870 -0.707 0.000 1.075 331 L CA 1.968 56.577 54.840 -0.384 0.000 0.767 331 L CB -0.283 41.486 42.059 -0.483 0.000 0.890 331 L HN 0.680 nan 8.230 nan 0.000 0.434 332 F N 0.161 119.665 119.950 -0.742 0.000 2.334 332 F HA 0.192 4.719 4.527 0.000 0.000 0.367 332 F C 1.059 176.671 175.800 -0.312 0.000 1.115 332 F CA -0.565 57.033 58.000 -0.670 0.000 1.116 332 F CB 0.627 39.099 39.000 -0.879 0.000 1.230 332 F HN 0.179 nan 8.300 nan 0.000 0.484 333 H N 1.224 120.271 119.070 -0.038 0.000 2.916 333 H HA 0.345 4.901 4.556 0.000 0.000 0.262 333 H C 1.168 176.535 175.328 0.065 0.000 1.178 333 H CA 0.149 56.240 56.048 0.072 0.000 1.090 333 H CB 0.653 30.392 29.762 -0.038 0.000 1.657 333 H HN 0.770 nan 8.280 nan 0.000 0.601 334 G N 0.949 109.601 108.800 -0.246 0.000 2.132 334 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 334 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 334 G C 0.671 175.403 174.900 -0.281 0.000 0.989 334 G CA 0.049 45.003 45.100 -0.243 0.000 0.676 334 G HN 0.845 nan 8.290 nan 0.000 0.522 335 G N -1.085 107.357 108.800 -0.596 0.000 2.594 335 G HA2 0.454 4.414 3.960 0.000 0.000 0.243 335 G HA3 0.454 4.414 3.960 0.000 0.000 0.243 335 G C 0.791 175.378 174.900 -0.522 0.000 1.229 335 G CA -0.206 44.574 45.100 -0.532 0.000 0.843 335 G HN 0.236 nan 8.290 nan 0.000 0.578 336 F N 1.058 120.632 119.950 -0.627 0.000 2.502 336 F HA 0.087 4.614 4.527 0.000 0.000 0.298 336 F C 2.372 177.843 175.800 -0.549 0.000 1.111 336 F CA 0.214 57.692 58.000 -0.869 0.000 1.445 336 F CB -0.067 38.363 39.000 -0.951 0.000 1.081 336 F HN 0.502 nan 8.300 nan 0.000 0.558 337 G N 0.577 109.208 108.800 -0.282 0.000 2.414 337 G HA2 0.081 4.041 3.960 0.000 0.000 0.236 337 G HA3 0.081 4.041 3.960 0.000 0.000 0.236 337 G C 0.893 175.741 174.900 -0.085 0.000 1.293 337 G CA -0.464 44.499 45.100 -0.229 0.000 0.869 337 G HN 0.257 nan 8.290 nan 0.000 0.556 338 L N 1.271 122.458 121.223 -0.060 0.000 2.201 338 L HA 0.003 4.343 4.340 0.000 0.000 0.212 338 L C 0.580 177.407 176.870 -0.071 0.000 1.105 338 L CA 0.629 55.441 54.840 -0.046 0.000 0.775 338 L CB -0.275 41.750 42.059 -0.057 0.000 0.913 338 L HN 0.208 nan 8.230 nan 0.000 0.440 339 V N -0.369 119.421 119.914 -0.207 0.000 2.487 339 V HA 0.580 4.700 4.120 0.000 0.000 0.298 339 V C 0.230 176.066 176.094 -0.430 0.000 1.028 339 V CA -0.915 61.153 62.300 -0.387 0.000 0.860 339 V CB 1.478 32.971 31.823 -0.550 0.000 0.991 339 V HN 0.111 nan 8.190 nan 0.000 0.427 340 A N 4.511 127.102 122.820 -0.381 0.000 2.271 340 A HA 0.769 5.089 4.320 0.000 0.000 0.288 340 A C 0.049 177.418 177.584 -0.358 0.000 1.094 340 A CA -0.617 51.203 52.037 -0.361 0.000 0.828 340 A CB 0.250 18.983 19.000 -0.445 0.000 1.091 340 A HN 0.858 nan 8.150 nan 0.000 0.493 341 L N 0.522 121.613 121.223 -0.220 0.000 2.605 341 L HA -0.026 4.314 4.340 0.000 0.000 0.296 341 L C 0.783 177.514 176.870 -0.231 0.000 1.255 341 L CA 1.130 55.849 54.840 -0.203 0.000 0.879 341 L CB -0.407 41.473 42.059 -0.299 0.000 1.124 341 L HN 1.068 nan 8.230 nan 0.000 0.507 342 H N 0.235 119.327 119.070 0.037 0.000 3.415 342 H HA -0.201 4.355 4.556 0.000 0.000 0.213 342 H C 1.086 176.390 175.328 -0.041 0.000 1.091 342 H CA 0.799 56.851 56.048 0.007 0.000 1.182 342 H CB -1.551 28.195 29.762 -0.026 0.000 1.160 342 H HN 0.882 nan 8.280 nan 0.000 0.319 343 S N -1.188 114.453 115.700 -0.097 0.000 3.698 343 S HA -0.243 4.227 4.470 0.000 0.000 0.338 343 S C 0.084 174.537 174.600 -0.246 0.000 1.089 343 S CA 0.784 58.805 58.200 -0.298 0.000 0.991 343 S CB -2.196 60.973 63.200 -0.051 0.000 0.909 343 S HN 0.544 nan 8.310 nan 0.000 0.485 344 I N 2.434 122.880 120.570 -0.207 0.000 2.379 344 I HA 0.349 4.519 4.170 0.000 0.000 0.290 344 I C -1.864 174.116 176.117 -0.229 0.000 1.063 344 I CA -2.365 58.855 61.300 -0.132 0.000 1.351 344 I CB 0.764 38.756 38.000 -0.013 0.000 1.410 344 I HN 0.159 nan 8.210 nan 0.000 0.505 345 P HA 0.182 nan 4.420 nan 0.000 0.276 345 P C -0.884 176.320 177.300 -0.160 0.000 1.230 345 P CA -0.410 62.385 63.100 -0.508 0.000 0.776 345 P CB 0.628 31.779 31.700 -0.914 0.000 0.888 346 K N 4.132 124.473 120.400 -0.098 0.000 2.098 346 K HA 0.231 4.551 4.320 0.000 0.000 0.244 346 K C -1.619 174.992 176.600 0.018 0.000 1.014 346 K CA -1.690 54.614 56.287 0.027 0.000 0.917 346 K CB -0.309 32.214 32.500 0.038 0.000 1.072 346 K HN 0.177 nan 8.250 nan 0.000 0.477 347 P HA -0.193 nan 4.420 nan 0.000 0.216 347 P C 0.816 178.164 177.300 0.080 0.000 1.154 347 P CA 1.561 64.757 63.100 0.159 0.000 0.865 347 P CB 0.041 31.816 31.700 0.125 0.000 0.789 348 T N -1.180 113.401 114.554 0.045 0.000 2.833 348 T HA -0.176 4.174 4.350 0.000 0.000 0.269 348 T C 1.428 176.152 174.700 0.040 0.000 1.054 348 T CA 0.880 62.998 62.100 0.031 0.000 1.135 348 T CB -1.096 67.772 68.868 -0.001 0.000 0.869 348 T HN 0.062 nan 8.240 nan 0.000 0.466 349 F N 1.835 121.667 119.950 -0.196 0.000 2.120 349 F HA -0.244 4.283 4.527 0.000 0.000 0.300 349 F C 2.209 177.851 175.800 -0.263 0.000 1.095 349 F CA 1.659 59.499 58.000 -0.266 0.000 1.249 349 F CB -0.403 38.344 39.000 -0.421 0.000 0.995 349 F HN 0.327 nan 8.300 nan 0.000 0.480 350 H N -0.794 118.260 119.070 -0.028 0.000 2.395 350 H HA 0.026 4.582 4.556 0.000 0.000 0.299 350 H C 2.386 177.243 175.328 -0.785 0.000 1.070 350 H CA 0.851 56.622 56.048 -0.462 0.000 1.356 350 H CB -0.422 29.052 29.762 -0.479 0.000 1.401 350 H HN 0.354 nan 8.280 nan 0.000 0.524 351 A N 0.822 123.478 122.820 -0.273 0.000 1.917 351 A HA -0.216 4.104 4.320 0.000 0.000 0.219 351 A C 1.907 179.472 177.584 -0.032 0.000 1.182 351 A CA 1.622 53.598 52.037 -0.102 0.000 0.633 351 A CB -0.963 18.014 19.000 -0.038 0.000 0.819 351 A HN 0.332 nan 8.150 nan 0.000 0.448 352 F N 0.826 120.680 119.950 -0.159 0.000 2.134 352 F HA -0.172 4.355 4.527 0.000 0.000 0.299 352 F C 3.031 178.802 175.800 -0.048 0.000 1.097 352 F CA 2.038 59.997 58.000 -0.069 0.000 1.264 352 F CB -0.754 38.165 39.000 -0.136 0.000 1.001 352 F HN 0.399 nan 8.300 nan 0.000 0.479 353 T N -2.039 112.473 114.554 -0.069 0.000 2.833 353 T HA -0.226 4.124 4.350 0.000 0.000 0.269 353 T C 2.004 176.838 174.700 0.224 0.000 1.054 353 T CA 1.244 63.344 62.100 -0.001 0.000 1.135 353 T CB -1.204 67.628 68.868 -0.061 0.000 0.869 353 T HN 0.313 nan 8.240 nan 0.000 0.466 354 F N 0.085 120.077 119.950 0.069 0.000 2.146 354 F HA 0.096 4.623 4.527 0.000 0.000 0.298 354 F C 2.147 177.857 175.800 -0.149 0.000 1.096 354 F CA 0.466 58.456 58.000 -0.017 0.000 1.275 354 F CB -0.384 38.606 39.000 -0.017 0.000 1.008 354 F HN 0.094 nan 8.300 nan 0.000 0.480 355 F N 0.578 120.463 119.950 -0.109 0.000 2.293 355 F HA -0.183 4.344 4.527 0.000 0.000 0.300 355 F C 2.030 177.688 175.800 -0.237 0.000 1.086 355 F CA 1.087 58.815 58.000 -0.452 0.000 1.375 355 F CB -0.819 37.470 39.000 -1.186 0.000 1.045 355 F HN -0.085 nan 8.300 nan 0.000 0.516 356 N N 0.229 119.061 118.700 0.219 0.000 2.453 356 N HA -0.085 4.655 4.740 0.000 0.000 0.183 356 N C 1.624 177.274 175.510 0.234 0.000 1.041 356 N CA 0.928 54.219 53.050 0.401 0.000 0.900 356 N CB -0.129 38.567 38.487 0.348 0.000 0.961 356 N HN 0.179 nan 8.380 nan 0.000 0.443 357 A N -0.289 122.618 122.820 0.144 0.000 2.169 357 A HA 0.191 4.511 4.320 0.000 0.000 0.212 357 A C 0.693 178.306 177.584 0.048 0.000 1.153 357 A CA -0.119 51.969 52.037 0.085 0.000 0.756 357 A CB -0.184 18.846 19.000 0.049 0.000 0.813 357 A HN 0.221 nan 8.150 nan 0.000 0.471 358 L N 0.044 121.287 121.223 0.033 0.000 2.461 358 L HA 0.351 4.691 4.340 0.000 0.000 0.272 358 L C 1.244 178.193 176.870 0.132 0.000 1.197 358 L CA -0.250 54.598 54.840 0.015 0.000 0.836 358 L CB 0.419 42.434 42.059 -0.073 0.000 1.105 358 L HN 0.312 nan 8.230 nan 0.000 0.477 359 G N 0.281 109.143 108.800 0.103 0.000 2.537 359 G HA2 0.142 4.102 3.960 0.000 0.000 0.297 359 G HA3 0.142 4.102 3.960 0.000 0.000 0.297 359 G C 0.137 175.157 174.900 0.201 0.000 1.310 359 G CA -0.367 44.813 45.100 0.133 0.000 1.027 359 G HN 0.677 nan 8.290 nan 0.000 0.505 360 D N -1.002 119.500 120.400 0.171 0.000 2.249 360 D HA -0.011 4.629 4.640 0.000 0.000 0.205 360 D C 0.856 177.262 176.300 0.177 0.000 0.962 360 D CA 0.590 54.704 54.000 0.189 0.000 0.860 360 D CB 0.347 41.225 40.800 0.131 0.000 0.955 360 D HN 0.534 nan 8.370 nan 0.000 0.505 361 E N 1.345 121.622 120.200 0.128 0.000 2.223 361 E HA 0.121 4.471 4.350 0.000 0.000 0.282 361 E C -0.628 176.030 176.600 0.096 0.000 1.046 361 E CA -0.351 56.109 56.400 0.101 0.000 0.857 361 E CB 0.681 30.424 29.700 0.071 0.000 1.055 361 E HN -0.039 nan 8.360 nan 0.000 0.409 362 L N 7.290 128.572 121.223 0.098 0.000 2.265 362 L HA 0.186 4.526 4.340 0.000 0.000 0.288 362 L C 0.292 177.191 176.870 0.049 0.000 1.058 362 L CA -0.036 54.846 54.840 0.071 0.000 0.809 362 L CB 0.944 43.059 42.059 0.093 0.000 1.179 362 L HN 0.898 nan 8.230 nan 0.000 0.429 363 L N 6.344 127.592 121.223 0.043 0.000 2.316 363 L HA 0.154 4.494 4.340 0.000 0.000 0.207 363 L C -0.433 176.515 176.870 0.129 0.000 1.070 363 L CA 0.205 55.084 54.840 0.065 0.000 0.820 363 L CB 0.140 42.228 42.059 0.049 0.000 0.992 363 L HN 0.525 nan 8.230 nan 0.000 0.466 364 Y N -0.068 120.202 120.300 -0.050 0.000 2.521 364 Y HA 0.540 5.090 4.550 0.000 0.000 0.328 364 Y C -1.151 174.708 175.900 -0.070 0.000 1.151 364 Y CA -1.239 56.827 58.100 -0.057 0.000 1.054 364 Y CB 1.344 39.761 38.460 -0.072 0.000 1.338 364 Y HN -0.135 nan 8.280 nan 0.000 0.453 365 R N 4.161 124.154 120.500 -0.844 0.000 2.584 365 R HA 0.480 4.820 4.340 0.000 0.000 0.276 365 R C -1.978 173.899 176.300 -0.705 0.000 1.046 365 R CA -0.412 55.359 56.100 -0.548 0.000 0.906 365 R CB 1.532 31.691 30.300 -0.234 0.000 1.215 365 R HN 0.903 nan 8.270 nan 0.000 0.449 366 D N 1.758 121.922 120.400 -0.394 0.000 2.867 366 D HA 0.219 4.859 4.640 0.000 0.000 0.308 366 D C 0.717 176.962 176.300 -0.092 0.000 1.202 366 D CA -0.336 53.532 54.000 -0.221 0.000 1.035 366 D CB 0.078 40.804 40.800 -0.123 0.000 1.427 366 D HN 0.462 nan 8.370 nan 0.000 0.570 367 G N -1.241 107.530 108.800 -0.048 0.000 2.679 367 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 367 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 367 G C 0.745 175.632 174.900 -0.023 0.000 1.137 367 G CA 0.395 45.524 45.100 0.048 0.000 0.787 367 G HN 0.488 nan 8.290 nan 0.000 0.534 368 E N -1.128 118.815 120.200 -0.428 0.000 2.641 368 E HA 0.306 4.656 4.350 0.000 0.000 0.224 368 E C 0.433 176.098 176.600 -1.558 0.000 0.951 368 E CA -0.215 55.528 56.400 -1.095 0.000 1.102 368 E CB 0.544 29.904 29.700 -0.566 0.000 1.091 368 E HN 0.545 nan 8.360 nan 0.000 0.507 369 M N -0.831 118.126 119.600 -1.072 0.000 2.732 369 M HA 0.516 4.996 4.480 0.000 0.000 0.272 369 M C -2.079 174.054 176.300 -0.278 0.000 1.203 369 M CA -0.920 53.918 55.300 -0.769 0.000 0.841 369 M CB 2.278 34.658 32.600 -0.367 0.000 1.685 369 M HN -0.048 nan 8.290 nan 0.000 0.492 370 I N 2.004 122.495 120.570 -0.131 0.000 2.656 370 I HA 0.742 4.912 4.170 0.000 0.000 0.292 370 I C -1.949 174.082 176.117 -0.143 0.000 1.144 370 I CA -0.861 60.371 61.300 -0.113 0.000 1.038 370 I CB 2.372 40.279 38.000 -0.154 0.000 1.244 370 I HN 0.673 nan 8.210 nan 0.000 0.420 371 V N 5.312 125.175 119.914 -0.085 0.000 2.525 371 V HA 0.612 4.732 4.120 0.000 0.000 0.299 371 V C -0.096 175.963 176.094 -0.057 0.000 1.034 371 V CA -0.395 61.868 62.300 -0.061 0.000 0.863 371 V CB 1.685 33.513 31.823 0.008 0.000 0.999 371 V HN 0.840 nan 8.190 nan 0.000 0.423 372 T N 1.749 116.260 114.554 -0.071 0.000 2.907 372 T HA 0.843 5.193 4.350 0.000 0.000 0.290 372 T C -0.654 174.045 174.700 -0.002 0.000 1.066 372 T CA -0.989 61.095 62.100 -0.027 0.000 1.012 372 T CB 2.537 71.389 68.868 -0.026 0.000 1.184 372 T HN 0.688 nan 8.240 nan 0.000 0.522 373 R N 0.182 120.699 120.500 0.028 0.000 2.562 373 R HA 0.682 5.022 4.340 0.000 0.000 0.298 373 R C -0.563 175.767 176.300 0.049 0.000 0.961 373 R CA -0.703 55.417 56.100 0.034 0.000 0.881 373 R CB 1.184 31.506 30.300 0.037 0.000 1.159 373 R HN 0.715 nan 8.270 nan 0.000 0.450 374 R N 2.063 122.591 120.500 0.046 0.000 2.549 374 R HA 0.283 4.623 4.340 0.000 0.000 0.267 374 R C 0.840 177.170 176.300 0.049 0.000 1.045 374 R CA -0.715 55.417 56.100 0.053 0.000 1.115 374 R CB 0.672 31.001 30.300 0.047 0.000 1.121 374 R HN 0.585 nan 8.270 nan 0.000 0.543 375 K N 1.071 121.500 120.400 0.049 0.000 2.089 375 K HA -0.203 4.117 4.320 0.000 0.000 0.210 375 K C 0.936 177.556 176.600 0.033 0.000 1.048 375 K CA 2.179 58.491 56.287 0.041 0.000 0.926 375 K CB -0.120 32.403 32.500 0.039 0.000 0.714 375 K HN 0.674 nan 8.250 nan 0.000 0.448 376 D N -1.284 119.134 120.400 0.030 0.000 2.363 376 D HA -0.014 4.626 4.640 0.000 0.000 0.226 376 D C 1.063 177.379 176.300 0.027 0.000 1.020 376 D CA 0.932 54.944 54.000 0.020 0.000 0.892 376 D CB 0.037 40.843 40.800 0.009 0.000 0.900 376 D HN 0.355 nan 8.370 nan 0.000 0.531 377 G N -0.014 108.812 108.800 0.043 0.000 2.195 377 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 377 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 377 G C 0.453 175.404 174.900 0.084 0.000 0.984 377 G CA 0.431 45.570 45.100 0.065 0.000 0.633 377 G HN 0.851 nan 8.290 nan 0.000 0.525 378 S N -0.302 115.436 115.700 0.063 0.000 2.614 378 S HA 0.711 5.181 4.470 0.000 0.000 0.265 378 S C 0.240 174.870 174.600 0.051 0.000 1.303 378 S CA -0.430 57.813 58.200 0.071 0.000 1.000 378 S CB 1.659 64.888 63.200 0.049 0.000 0.935 378 S HN 0.605 nan 8.310 nan 0.000 0.551 379 I N 1.338 121.931 120.570 0.039 0.000 2.377 379 I HA 0.576 4.746 4.170 0.000 0.000 0.293 379 I C 0.069 176.170 176.117 -0.028 0.000 0.987 379 I CA -0.635 60.667 61.300 0.003 0.000 1.185 379 I CB 1.609 39.603 38.000 -0.009 0.000 1.341 379 I HN 0.874 nan 8.210 nan 0.000 0.455 380 A N 5.358 128.150 122.820 -0.047 0.000 2.343 380 A HA 0.919 5.239 4.320 0.000 0.000 0.316 380 A C -0.736 176.770 177.584 -0.131 0.000 1.104 380 A CA -0.480 51.503 52.037 -0.089 0.000 0.768 380 A CB 1.345 20.300 19.000 -0.075 0.000 1.213 380 A HN 0.765 nan 8.150 nan 0.000 0.456 381 A N 1.782 124.503 122.820 -0.164 0.000 2.386 381 A HA 0.745 5.065 4.320 0.000 0.000 0.311 381 A C -0.979 176.465 177.584 -0.234 0.000 1.068 381 A CA -0.489 51.435 52.037 -0.188 0.000 0.743 381 A CB 1.478 20.387 19.000 -0.152 0.000 1.258 381 A HN 1.152 nan 8.150 nan 0.000 0.429 382 V N 3.252 123.016 119.914 -0.251 0.000 2.495 382 V HA 0.544 4.664 4.120 0.000 0.000 0.298 382 V C -0.541 175.543 176.094 -0.017 0.000 1.031 382 V CA -0.420 61.773 62.300 -0.178 0.000 0.871 382 V CB 1.341 32.918 31.823 -0.410 0.000 0.988 382 V HN 0.744 nan 8.190 nan 0.000 0.432 383 L N 4.350 125.592 121.223 0.032 0.000 2.381 383 L HA 0.695 5.035 4.340 0.000 0.000 0.268 383 L C -1.048 175.917 176.870 0.160 0.000 0.997 383 L CA -0.381 54.398 54.840 -0.103 0.000 0.818 383 L CB 2.202 44.168 42.059 -0.154 0.000 1.310 383 L HN 0.949 nan 8.230 nan 0.000 0.416 384 W N 1.015 122.332 121.300 0.028 0.000 3.031 384 W HA 0.528 5.188 4.660 0.000 0.000 0.337 384 W C -0.816 175.728 176.519 0.042 0.000 1.187 384 W CA -0.835 56.545 57.345 0.059 0.000 1.166 384 W CB 1.351 30.863 29.460 0.086 0.000 1.437 384 W HN 0.501 nan 8.180 nan 0.000 0.551 385 N N 3.172 122.015 118.700 0.238 0.000 2.841 385 N HA 0.162 4.902 4.740 0.000 0.000 0.257 385 N C -1.013 174.607 175.510 0.184 0.000 1.396 385 N CA -0.580 52.552 53.050 0.135 0.000 0.823 385 N CB 0.494 39.028 38.487 0.077 0.000 1.162 385 N HN 0.551 nan 8.380 nan 0.000 0.503 386 L N 1.136 122.504 121.223 0.241 0.000 2.360 386 L HA 0.491 4.831 4.340 0.000 0.000 0.276 386 L C -0.839 176.107 176.870 0.126 0.000 1.121 386 L CA -0.253 54.703 54.840 0.192 0.000 0.845 386 L CB 0.310 42.482 42.059 0.189 0.000 1.143 386 L HN -0.031 nan 8.230 nan 0.000 0.452 387 V N 6.553 126.534 119.914 0.112 0.000 2.398 387 V HA 0.274 4.394 4.120 0.000 0.000 0.282 387 V C 1.043 177.187 176.094 0.084 0.000 1.014 387 V CA -0.182 62.168 62.300 0.083 0.000 0.838 387 V CB 1.171 33.034 31.823 0.067 0.000 1.018 387 V HN 0.934 nan 8.190 nan 0.000 0.432 388 M N 1.076 120.726 119.600 0.083 0.000 2.447 388 M HA 0.147 4.627 4.480 0.000 0.000 0.264 388 M C 0.806 177.141 176.300 0.058 0.000 1.095 388 M CA 0.779 56.131 55.300 0.086 0.000 1.125 388 M CB 0.265 32.927 32.600 0.103 0.000 1.389 388 M HN 0.616 nan 8.290 nan 0.000 0.459 389 E N 0.700 120.927 120.200 0.046 0.000 2.390 389 E HA 0.002 4.352 4.350 0.000 0.000 0.261 389 E C 0.712 177.329 176.600 0.029 0.000 1.076 389 E CA -0.292 56.127 56.400 0.031 0.000 0.905 389 E CB 0.748 30.463 29.700 0.025 0.000 0.984 389 E HN 0.014 nan 8.360 nan 0.000 0.427 390 K N 1.943 122.355 120.400 0.020 0.000 2.211 390 K HA -0.080 4.240 4.320 0.000 0.000 0.203 390 K C 1.477 178.087 176.600 0.017 0.000 1.050 390 K CA 0.829 57.126 56.287 0.017 0.000 0.945 390 K CB -0.840 31.664 32.500 0.008 0.000 0.732 390 K HN 0.776 nan 8.250 nan 0.000 0.451 391 G N 1.523 110.332 108.800 0.015 0.000 3.475 391 G HA2 -0.376 3.584 3.960 0.000 0.000 0.670 391 G HA3 -0.376 3.584 3.960 0.000 0.000 0.670 391 G C 0.688 175.596 174.900 0.012 0.000 0.911 391 G CA 2.151 47.258 45.100 0.013 0.000 0.746 391 G HN 0.513 nan 8.290 nan 0.000 1.236 392 E N -3.331 116.877 120.200 0.014 0.000 2.168 392 E HA -0.078 4.272 4.350 0.000 0.000 0.280 392 E C 1.110 177.715 176.600 0.009 0.000 1.071 392 E CA 0.721 57.126 56.400 0.009 0.000 2.174 392 E CB -1.152 28.550 29.700 0.004 0.000 2.645 392 E HN 1.338 nan 8.360 nan 0.000 1.134 393 G N 2.165 110.969 108.800 0.006 0.000 2.741 393 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 393 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 393 G C 0.138 175.043 174.900 0.009 0.000 0.834 393 G CA 0.043 45.146 45.100 0.005 0.000 1.683 393 G HN 0.170 nan 8.290 nan 0.000 0.506 394 L N 1.903 123.134 121.223 0.013 0.000 3.510 394 L HA 0.171 4.511 4.340 0.000 0.000 0.324 394 L C 1.267 178.149 176.870 0.020 0.000 1.307 394 L CA -0.276 54.575 54.840 0.018 0.000 1.011 394 L CB 0.737 42.811 42.059 0.025 0.000 1.422 394 L HN 0.521 nan 8.230 nan 0.000 0.617 395 T N 0.106 114.669 114.554 0.015 0.000 2.698 395 T HA 0.422 4.772 4.350 0.000 0.000 0.295 395 T C -0.189 174.514 174.700 0.005 0.000 1.007 395 T CA 0.146 62.254 62.100 0.014 0.000 0.980 395 T CB 1.352 70.227 68.868 0.011 0.000 1.036 395 T HN 0.137 nan 8.240 nan 0.000 0.526 396 K N 0.622 121.022 120.400 -0.000 0.000 2.589 396 K HA 0.351 4.671 4.320 0.000 0.000 0.265 396 K C -1.979 174.609 176.600 -0.019 0.000 0.935 396 K CA -0.372 55.908 56.287 -0.012 0.000 0.850 396 K CB 1.544 34.036 32.500 -0.014 0.000 1.372 396 K HN 0.728 nan 8.250 nan 0.000 0.420 397 E N 2.111 122.294 120.200 -0.027 0.000 2.176 397 E HA 0.463 4.813 4.350 0.000 0.000 0.267 397 E C -1.072 175.499 176.600 -0.049 0.000 0.893 397 E CA -1.127 55.253 56.400 -0.034 0.000 0.761 397 E CB 2.199 31.881 29.700 -0.029 0.000 1.133 397 E HN 0.248 nan 8.360 nan 0.000 0.409 398 V N 3.354 123.232 119.914 -0.060 0.000 2.483 398 V HA 0.239 4.359 4.120 0.000 0.000 0.295 398 V C -0.421 175.629 176.094 -0.072 0.000 1.035 398 V CA -0.679 61.574 62.300 -0.078 0.000 0.896 398 V CB 1.651 33.411 31.823 -0.105 0.000 0.986 398 V HN 0.676 nan 8.190 nan 0.000 0.447 399 Q N 3.805 123.560 119.800 -0.075 0.000 2.357 399 Q HA 0.562 4.902 4.340 0.000 0.000 0.266 399 Q C -1.505 174.444 176.000 -0.085 0.000 1.021 399 Q CA -0.507 55.260 55.803 -0.060 0.000 0.784 399 Q CB 1.879 30.594 28.738 -0.039 0.000 1.243 399 Q HN 0.489 nan 8.270 nan 0.000 0.465 400 L N 3.030 124.198 121.223 -0.092 0.000 2.305 400 L HA 0.464 4.804 4.340 0.000 0.000 0.284 400 L C -0.926 175.859 176.870 -0.142 0.000 1.013 400 L CA -0.539 54.216 54.840 -0.141 0.000 0.819 400 L CB 1.959 43.927 42.059 -0.151 0.000 1.227 400 L HN 0.350 nan 8.230 nan 0.000 0.417 401 V N 5.622 125.424 119.914 -0.187 0.000 2.370 401 V HA 0.509 4.629 4.120 0.000 0.000 0.283 401 V C -0.049 175.888 176.094 -0.263 0.000 1.023 401 V CA -0.454 61.674 62.300 -0.287 0.000 0.857 401 V CB 1.461 33.128 31.823 -0.260 0.000 0.985 401 V HN 0.491 nan 8.190 nan 0.000 0.443 402 I N 7.494 127.899 120.570 -0.275 0.000 2.439 402 I HA 0.404 4.574 4.170 0.000 0.000 0.285 402 I C -2.383 173.602 176.117 -0.221 0.000 1.021 402 I CA -2.040 59.133 61.300 -0.211 0.000 1.091 402 I CB 2.819 40.718 38.000 -0.170 0.000 1.242 402 I HN 0.431 nan 8.210 nan 0.000 0.439 403 P HA 0.154 nan 4.420 nan 0.000 0.276 403 P C -0.803 176.360 177.300 -0.227 0.000 1.230 403 P CA -0.120 62.869 63.100 -0.186 0.000 0.776 403 P CB 1.875 33.495 31.700 -0.134 0.000 0.888 404 V N 3.052 122.789 119.914 -0.296 0.000 2.612 404 V HA 0.110 4.230 4.120 0.000 0.000 0.301 404 V C 0.875 176.647 176.094 -0.538 0.000 1.059 404 V CA -0.253 61.730 62.300 -0.528 0.000 0.886 404 V CB 2.118 33.589 31.823 -0.587 0.000 1.007 404 V HN 0.613 nan 8.190 nan 0.000 0.426 405 S N 4.306 119.654 115.700 -0.586 0.000 2.660 405 S HA 0.356 4.826 4.470 0.000 0.000 0.227 405 S C -0.086 174.468 174.600 -0.076 0.000 0.948 405 S CA -0.257 57.807 58.200 -0.228 0.000 0.948 405 S CB -0.523 62.662 63.200 -0.026 0.000 0.779 405 S HN 0.642 nan 8.310 nan 0.000 0.487 406 F N -1.144 118.801 119.950 -0.009 0.000 2.726 406 F HA 0.733 5.260 4.527 0.000 0.000 0.324 406 F C 1.133 176.932 175.800 -0.002 0.000 1.140 406 F CA -0.901 57.097 58.000 -0.003 0.000 0.964 406 F CB 0.512 39.513 39.000 0.001 0.000 1.399 406 F HN -0.086 nan 8.300 nan 0.000 0.491 407 S N -0.142 115.716 115.700 0.263 0.000 2.439 407 S HA 0.615 5.085 4.470 0.000 0.000 0.224 407 S C 0.505 175.196 174.600 0.151 0.000 1.029 407 S CA 0.476 58.759 58.200 0.138 0.000 0.946 407 S CB -0.178 63.078 63.200 0.094 0.000 0.797 407 S HN 1.038 nan 8.310 nan 0.000 0.504 408 A N 0.415 123.379 122.820 0.240 0.000 2.498 408 A HA 0.803 5.123 4.320 0.000 0.000 0.298 408 A C -1.228 176.533 177.584 0.294 0.000 1.075 408 A CA -0.667 51.489 52.037 0.199 0.000 0.714 408 A CB 2.036 21.107 19.000 0.117 0.000 1.299 408 A HN 0.300 nan 8.150 nan 0.000 0.407 409 V N 1.407 121.458 119.914 0.227 0.000 2.709 409 V HA 0.566 4.686 4.120 0.000 0.000 0.308 409 V C -1.504 174.710 176.094 0.201 0.000 1.062 409 V CA -0.461 61.993 62.300 0.256 0.000 0.901 409 V CB 1.868 33.838 31.823 0.245 0.000 1.003 409 V HN 0.865 nan 8.190 nan 0.000 0.425 410 F N 6.507 126.476 119.950 0.033 0.000 2.410 410 F HA 0.690 5.217 4.527 0.000 0.000 0.349 410 F C -0.302 175.495 175.800 -0.005 0.000 1.117 410 F CA -0.644 57.356 58.000 -0.001 0.000 1.104 410 F CB 0.885 39.872 39.000 -0.022 0.000 1.122 410 F HN 0.319 nan 8.300 nan 0.000 0.483 411 I N 6.495 126.675 120.570 -0.649 0.000 2.378 411 I HA 0.345 4.515 4.170 0.000 0.000 0.291 411 I C -0.609 175.025 176.117 -0.806 0.000 0.992 411 I CA -0.735 60.242 61.300 -0.539 0.000 1.154 411 I CB 1.673 39.498 38.000 -0.291 0.000 1.315 411 I HN 0.492 nan 8.210 nan 0.000 0.448 412 K N 7.018 127.098 120.400 -0.534 0.000 2.323 412 K HA 0.563 4.883 4.320 0.000 0.000 0.259 412 K C -0.971 175.471 176.600 -0.263 0.000 0.947 412 K CA -0.768 55.284 56.287 -0.391 0.000 0.819 412 K CB 1.716 34.091 32.500 -0.209 0.000 1.109 412 K HN 0.605 nan 8.250 nan 0.000 0.429 413 R N 3.538 123.892 120.500 -0.243 0.000 2.534 413 R HA 0.259 4.599 4.340 0.000 0.000 0.301 413 R C -1.184 174.984 176.300 -0.220 0.000 0.961 413 R CA -0.485 55.480 56.100 -0.225 0.000 0.871 413 R CB 1.522 31.714 30.300 -0.180 0.000 1.170 413 R HN 0.627 nan 8.270 nan 0.000 0.446 414 Q N 4.787 124.416 119.800 -0.284 0.000 2.337 414 Q HA 0.444 4.784 4.340 0.000 0.000 0.266 414 Q C -0.628 175.272 176.000 -0.167 0.000 1.023 414 Q CA -0.966 54.701 55.803 -0.225 0.000 0.829 414 Q CB 2.685 31.286 28.738 -0.228 0.000 1.306 414 Q HN 0.564 nan 8.270 nan 0.000 0.449 415 I N -0.151 120.468 120.570 0.081 0.000 2.545 415 I HA 0.653 4.823 4.170 0.000 0.000 0.292 415 I C -1.495 174.825 176.117 0.339 0.000 1.040 415 I CA -0.902 60.528 61.300 0.217 0.000 1.068 415 I CB 1.717 39.839 38.000 0.204 0.000 1.251 415 I HN 0.392 nan 8.210 nan 0.000 0.424 416 V N 7.668 127.816 119.914 0.391 0.000 2.656 416 V HA 0.614 4.734 4.120 0.000 0.000 0.307 416 V C -0.048 176.211 176.094 0.274 0.000 1.051 416 V CA -0.386 62.103 62.300 0.315 0.000 0.893 416 V CB 1.804 33.793 31.823 0.276 0.000 0.999 416 V HN 1.091 nan 8.190 nan 0.000 0.426 417 N N 1.771 120.606 118.700 0.225 0.000 3.575 417 N HA 0.256 4.996 4.740 0.000 0.000 0.343 417 N C -0.138 175.436 175.510 0.106 0.000 1.574 417 N CA -0.716 52.431 53.050 0.160 0.000 0.832 417 N CB 1.109 39.686 38.487 0.150 0.000 2.151 417 N HN 0.271 nan 8.380 nan 0.000 0.552 418 E N -0.131 120.105 120.200 0.060 0.000 2.347 418 E HA -0.158 4.192 4.350 0.000 0.000 0.196 418 E C 1.215 177.805 176.600 -0.018 0.000 1.008 418 E CA 1.122 57.552 56.400 0.050 0.000 0.852 418 E CB 0.072 29.801 29.700 0.048 0.000 0.783 418 E HN 0.612 nan 8.360 nan 0.000 0.505 419 Q N -0.813 118.910 119.800 -0.127 0.000 2.442 419 Q HA 0.029 4.369 4.340 0.000 0.000 0.228 419 Q C -0.114 175.706 176.000 -0.301 0.000 0.902 419 Q CA 0.127 55.739 55.803 -0.318 0.000 0.933 419 Q CB 0.534 28.901 28.738 -0.618 0.000 1.071 419 Q HN 0.161 nan 8.270 nan 0.000 0.562 420 Y N -0.769 119.554 120.300 0.039 0.000 2.377 420 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 420 Y C 0.800 176.759 175.900 0.097 0.000 1.011 420 Y CA -0.469 57.664 58.100 0.056 0.000 1.093 420 Y CB 2.274 40.765 38.460 0.052 0.000 1.201 420 Y HN 0.277 nan 8.280 nan 0.000 0.455 421 G N 2.492 111.451 108.800 0.266 0.000 2.147 421 G HA2 -0.347 3.613 3.960 0.000 0.000 0.244 421 G HA3 -0.347 3.613 3.960 0.000 0.000 0.244 421 G C -0.357 174.680 174.900 0.228 0.000 1.005 421 G CA 0.198 45.417 45.100 0.199 0.000 0.713 421 G HN 0.765 nan 8.290 nan 0.000 0.515 422 N N -0.389 118.423 118.700 0.187 0.000 2.746 422 N HA 0.613 5.353 4.740 0.000 0.000 0.250 422 N C 1.398 176.985 175.510 0.128 0.000 1.146 422 N CA 0.258 53.402 53.050 0.157 0.000 0.828 422 N CB 0.373 38.948 38.487 0.145 0.000 1.158 422 N HN 0.320 nan 8.380 nan 0.000 0.519 423 A N 2.380 125.275 122.820 0.125 0.000 2.015 423 A HA -0.133 4.187 4.320 0.000 0.000 0.219 423 A C 1.767 179.360 177.584 0.015 0.000 1.163 423 A CA 0.619 52.747 52.037 0.150 0.000 0.646 423 A CB -0.655 18.538 19.000 0.322 0.000 0.806 423 A HN 0.915 nan 8.150 nan 0.000 0.448 424 W N 0.661 121.653 121.300 -0.514 0.000 2.358 424 W HA -0.150 4.510 4.660 0.000 0.000 0.303 424 W C 2.319 178.787 176.519 -0.085 0.000 1.208 424 W CA 1.859 58.807 57.345 -0.662 0.000 1.274 424 W CB -0.214 28.827 29.460 -0.699 0.000 1.138 424 W HN 0.265 nan 8.180 nan 0.000 0.515 425 R N -0.171 120.309 120.500 -0.032 0.000 2.081 425 R HA -0.175 4.165 4.340 0.000 0.000 0.235 425 R C 1.982 178.198 176.300 -0.140 0.000 1.131 425 R CA 2.222 58.213 56.100 -0.182 0.000 0.960 425 R CB -0.692 29.580 30.300 -0.048 0.000 0.856 425 R HN 0.171 nan 8.270 nan 0.000 0.436 426 V N -0.470 119.435 119.914 -0.015 0.000 2.358 426 V HA -0.244 3.876 4.120 0.000 0.000 0.246 426 V C 1.830 177.955 176.094 0.051 0.000 1.047 426 V CA 1.743 64.056 62.300 0.021 0.000 1.035 426 V CB -0.677 31.194 31.823 0.080 0.000 0.658 426 V HN 0.552 nan 8.190 nan 0.000 0.452 427 W N 1.688 122.955 121.300 -0.056 0.000 2.321 427 W HA -0.247 4.413 4.660 0.000 0.000 0.306 427 W C 2.378 178.834 176.519 -0.105 0.000 1.217 427 W CA 2.121 59.465 57.345 -0.002 0.000 1.257 427 W CB -0.149 29.437 29.460 0.211 0.000 1.145 427 W HN 0.127 nan 8.180 nan 0.000 0.509 428 K N -0.205 119.934 120.400 -0.435 0.000 2.097 428 K HA -0.211 4.109 4.320 0.000 0.000 0.206 428 K C 2.052 178.420 176.600 -0.387 0.000 1.049 428 K CA 1.839 57.771 56.287 -0.592 0.000 0.933 428 K CB -0.489 31.665 32.500 -0.577 0.000 0.717 428 K HN 0.341 nan 8.250 nan 0.000 0.442 429 Q N 0.306 119.952 119.800 -0.258 0.000 2.170 429 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 429 Q C 1.818 177.724 176.000 -0.157 0.000 0.976 429 Q CA 1.206 56.905 55.803 -0.174 0.000 0.858 429 Q CB -0.083 28.588 28.738 -0.112 0.000 0.907 429 Q HN 0.358 nan 8.270 nan 0.000 0.433 430 M N -1.014 118.484 119.600 -0.170 0.000 2.659 430 M HA 0.072 4.552 4.480 0.000 0.000 0.243 430 M C 0.760 176.942 176.300 -0.198 0.000 1.111 430 M CA 0.858 56.074 55.300 -0.141 0.000 1.070 430 M CB 0.464 33.019 32.600 -0.076 0.000 1.525 430 M HN 0.389 nan 8.290 nan 0.000 0.517 431 G N 1.317 109.942 108.800 -0.290 0.000 2.131 431 G HA2 -0.239 3.721 3.960 0.000 0.000 0.201 431 G HA3 -0.239 3.721 3.960 0.000 0.000 0.201 431 G C -0.001 174.652 174.900 -0.411 0.000 1.000 431 G CA -0.323 44.610 45.100 -0.278 0.000 0.680 431 G HN 0.482 nan 8.290 nan 0.000 0.514 432 R N -1.531 118.502 120.500 -0.778 0.000 3.188 432 R HA -0.155 4.185 4.340 0.000 0.000 0.247 432 R C -2.110 173.903 176.300 -0.480 0.000 0.918 432 R CA 0.848 56.173 56.100 -1.293 0.000 0.629 432 R CB -1.665 27.997 30.300 -1.063 0.000 1.087 432 R HN 0.537 nan 8.270 nan 0.000 0.462 433 P HA -0.035 nan 4.420 nan 0.000 0.267 433 P C 0.249 177.669 177.300 0.200 0.000 1.205 433 P CA 0.224 63.348 63.100 0.040 0.000 0.765 433 P CB 0.612 32.366 31.700 0.090 0.000 0.828 434 R N 1.961 122.381 120.500 -0.132 0.000 2.075 434 R HA 0.068 4.408 4.340 0.000 0.000 0.226 434 R C 0.403 176.299 176.300 -0.673 0.000 1.114 434 R CA 1.246 57.020 56.100 -0.543 0.000 0.972 434 R CB -0.120 29.444 30.300 -1.226 0.000 0.869 434 R HN 0.486 nan 8.270 nan 0.000 0.437 435 F N 1.434 121.483 119.950 0.166 0.000 2.550 435 F HA 0.363 4.890 4.527 0.000 0.000 0.348 435 F C -2.164 173.701 175.800 0.108 0.000 1.219 435 F CA -2.469 55.607 58.000 0.127 0.000 1.203 435 F CB 0.721 39.775 39.000 0.089 0.000 1.436 435 F HN -0.208 nan 8.300 nan 0.000 0.541 436 P HA 0.154 nan 4.420 nan 0.000 0.272 436 P C 0.116 177.450 177.300 0.057 0.000 1.223 436 P CA -0.336 62.828 63.100 0.106 0.000 0.784 436 P CB 0.800 32.547 31.700 0.078 0.000 0.923 437 S N 1.583 117.310 115.700 0.044 0.000 2.589 437 S HA 0.126 4.596 4.470 0.000 0.000 0.265 437 S C 1.302 175.885 174.600 -0.029 0.000 1.342 437 S CA -0.498 57.715 58.200 0.023 0.000 1.005 437 S CB 0.572 63.788 63.200 0.028 0.000 0.909 437 S HN 0.334 nan 8.310 nan 0.000 0.555 438 R N 1.078 121.564 120.500 -0.024 0.000 2.119 438 R HA -0.208 4.132 4.340 0.000 0.000 0.246 438 R C 2.525 178.809 176.300 -0.026 0.000 1.146 438 R CA 2.313 58.391 56.100 -0.036 0.000 0.962 438 R CB -0.673 29.625 30.300 -0.003 0.000 0.863 438 R HN 0.771 nan 8.270 nan 0.000 0.442 439 Q N 0.193 119.991 119.800 -0.004 0.000 2.079 439 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 439 Q C 2.285 178.291 176.000 0.010 0.000 0.974 439 Q CA 1.393 57.200 55.803 0.007 0.000 0.840 439 Q CB -0.199 28.548 28.738 0.014 0.000 0.898 439 Q HN 0.375 nan 8.270 nan 0.000 0.430 440 A N 0.772 123.598 122.820 0.011 0.000 1.883 440 A HA -0.162 4.158 4.320 0.000 0.000 0.217 440 A C 2.406 180.003 177.584 0.022 0.000 1.186 440 A CA 1.486 53.541 52.037 0.030 0.000 0.624 440 A CB -0.910 18.118 19.000 0.048 0.000 0.822 440 A HN 0.213 nan 8.150 nan 0.000 0.444 441 V N 0.317 120.204 119.914 -0.045 0.000 2.324 441 V HA -0.335 3.785 4.120 0.000 0.000 0.250 441 V C 2.423 178.508 176.094 -0.014 0.000 1.060 441 V CA 2.532 64.778 62.300 -0.090 0.000 1.042 441 V CB -0.980 30.673 31.823 -0.282 0.000 0.650 441 V HN 0.704 nan 8.190 nan 0.000 0.450 442 E N -0.325 119.873 120.200 -0.002 0.000 2.072 442 E HA -0.171 4.179 4.350 0.000 0.000 0.191 442 E C 2.272 178.897 176.600 0.041 0.000 0.985 442 E CA 1.715 58.127 56.400 0.021 0.000 0.801 442 E CB -0.423 29.289 29.700 0.021 0.000 0.750 442 E HN 0.557 nan 8.360 nan 0.000 0.452 443 T N 1.679 116.260 114.554 0.046 0.000 2.684 443 T HA -0.138 4.212 4.350 0.000 0.000 0.267 443 T C 1.931 176.684 174.700 0.089 0.000 1.036 443 T CA 0.984 63.122 62.100 0.063 0.000 1.148 443 T CB -0.263 68.641 68.868 0.060 0.000 0.863 443 T HN 0.077 nan 8.240 nan 0.000 0.436 444 L N 0.469 121.756 121.223 0.107 0.000 2.083 444 L HA -0.081 4.259 4.340 0.000 0.000 0.209 444 L C 2.831 179.782 176.870 0.134 0.000 1.083 444 L CA 1.310 56.242 54.840 0.153 0.000 0.752 444 L CB -0.516 41.668 42.059 0.208 0.000 0.899 444 L HN 0.165 nan 8.230 nan 0.000 0.433 445 R N -0.004 120.551 120.500 0.092 0.000 2.092 445 R HA -0.179 4.161 4.340 0.000 0.000 0.231 445 R C 2.313 178.665 176.300 0.086 0.000 1.119 445 R CA 1.387 57.533 56.100 0.077 0.000 0.970 445 R CB -0.089 30.240 30.300 0.049 0.000 0.864 445 R HN 0.417 nan 8.270 nan 0.000 0.440 446 Q N -0.321 119.529 119.800 0.083 0.000 2.050 446 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 446 Q C 2.037 178.100 176.000 0.105 0.000 0.980 446 Q CA 1.734 57.588 55.803 0.084 0.000 0.840 446 Q CB 0.098 28.881 28.738 0.075 0.000 0.898 446 Q HN 0.216 nan 8.270 nan 0.000 0.424 447 V N 0.364 120.348 119.914 0.117 0.000 2.809 447 V HA -0.131 3.989 4.120 0.000 0.000 0.256 447 V C 1.865 178.055 176.094 0.159 0.000 1.080 447 V CA 1.271 63.653 62.300 0.136 0.000 1.102 447 V CB -0.324 31.576 31.823 0.127 0.000 0.705 447 V HN 0.360 nan 8.190 nan 0.000 0.475 448 A N -1.042 121.877 122.820 0.164 0.000 2.172 448 A HA -0.042 4.278 4.320 0.000 0.000 0.216 448 A C 1.211 178.930 177.584 0.226 0.000 1.154 448 A CA 0.526 52.687 52.037 0.207 0.000 0.701 448 A CB -0.207 18.907 19.000 0.189 0.000 0.789 448 A HN 0.530 nan 8.150 nan 0.000 0.465 449 Q N 0.447 120.334 119.800 0.144 0.000 2.327 449 Q HA 0.303 4.643 4.340 0.000 0.000 0.254 449 Q C -2.521 173.474 176.000 -0.007 0.000 0.952 449 Q CA -2.183 53.665 55.803 0.074 0.000 0.884 449 Q CB -0.087 28.701 28.738 0.085 0.000 1.224 449 Q HN 0.194 nan 8.270 nan 0.000 0.422 450 P HA -0.026 nan 4.420 nan 0.000 0.269 450 P C -0.388 176.941 177.300 0.048 0.000 1.215 450 P CA 0.045 63.121 63.100 -0.039 0.000 0.780 450 P CB 0.444 32.167 31.700 0.038 0.000 0.898 451 H N 1.506 120.533 119.070 -0.073 0.000 2.580 451 H HA 0.270 4.826 4.556 0.000 0.000 0.322 451 H C -1.018 174.208 175.328 -0.170 0.000 1.082 451 H CA -0.341 55.562 56.048 -0.242 0.000 1.383 451 H CB 0.632 29.957 29.762 -0.729 0.000 1.450 451 H HN 0.043 nan 8.280 nan 0.000 0.505 452 V N 7.703 127.275 119.914 -0.570 0.000 2.417 452 V HA 0.270 4.390 4.120 0.000 0.000 0.291 452 V C 0.189 175.983 176.094 -0.501 0.000 1.024 452 V CA -0.554 61.511 62.300 -0.392 0.000 0.861 452 V CB 1.280 32.976 31.823 -0.211 0.000 0.985 452 V HN 0.712 nan 8.190 nan 0.000 0.436 453 M N 4.162 123.565 119.600 -0.329 0.000 2.535 453 M HA 0.793 5.273 4.480 0.000 0.000 0.314 453 M C -0.438 175.736 176.300 -0.209 0.000 1.153 453 M CA -0.482 54.675 55.300 -0.238 0.000 0.924 453 M CB 2.410 34.916 32.600 -0.156 0.000 1.710 453 M HN 0.659 nan 8.290 nan 0.000 0.451 454 T N -1.195 113.250 114.554 -0.181 0.000 2.903 454 T HA 0.829 5.179 4.350 0.000 0.000 0.299 454 T C -1.116 173.456 174.700 -0.214 0.000 1.093 454 T CA -0.751 61.184 62.100 -0.276 0.000 1.002 454 T CB 2.950 71.744 68.868 -0.123 0.000 1.127 454 T HN 0.938 nan 8.240 nan 0.000 0.488 455 E N 0.936 120.943 120.200 -0.323 0.000 2.416 455 E HA 0.322 4.672 4.350 0.000 0.000 0.280 455 E C -1.677 174.867 176.600 -0.095 0.000 1.055 455 E CA -0.969 55.352 56.400 -0.132 0.000 0.825 455 E CB 1.783 31.422 29.700 -0.101 0.000 1.312 455 E HN 0.751 nan 8.360 nan 0.000 0.452 456 Q N 1.652 121.481 119.800 0.048 0.000 2.271 456 Q HA 0.432 4.772 4.340 0.000 0.000 0.258 456 Q C -1.087 174.937 176.000 0.041 0.000 0.936 456 Q CA -0.671 55.188 55.803 0.094 0.000 0.909 456 Q CB 1.511 30.329 28.738 0.132 0.000 1.253 456 Q HN 0.506 nan 8.270 nan 0.000 0.440 457 R N 2.391 122.918 120.500 0.044 0.000 2.575 457 R HA 0.420 4.760 4.340 0.000 0.000 0.293 457 R C -1.388 174.939 176.300 0.044 0.000 0.983 457 R CA -0.757 55.359 56.100 0.027 0.000 0.887 457 R CB 1.290 31.590 30.300 -0.000 0.000 1.184 457 R HN 0.465 nan 8.270 nan 0.000 0.445 458 R N 2.417 122.938 120.500 0.035 0.000 2.308 458 R HA 0.422 4.762 4.340 0.000 0.000 0.305 458 R C -0.793 175.518 176.300 0.019 0.000 1.053 458 R CA 0.025 56.147 56.100 0.037 0.000 0.957 458 R CB 1.363 31.681 30.300 0.030 0.000 1.022 458 R HN 0.727 nan 8.270 nan 0.000 0.461 459 A N 2.906 125.731 122.820 0.009 0.000 2.462 459 A HA 0.334 4.654 4.320 0.000 0.000 0.243 459 A C -0.241 177.334 177.584 -0.016 0.000 1.076 459 A CA 0.097 52.113 52.037 -0.034 0.000 0.773 459 A CB 0.058 19.005 19.000 -0.089 0.000 1.010 459 A HN 0.799 nan 8.150 nan 0.000 0.493 460 T N 0.082 114.629 114.554 -0.011 0.000 2.792 460 T HA 0.486 4.836 4.350 0.000 0.000 0.280 460 T C -0.433 174.264 174.700 -0.005 0.000 0.990 460 T CA -0.446 61.658 62.100 0.008 0.000 0.960 460 T CB 0.829 69.722 68.868 0.041 0.000 0.939 460 T HN 0.704 nan 8.240 nan 0.000 0.439 461 D N 2.462 122.855 120.400 -0.011 0.000 2.755 461 D HA -0.227 4.413 4.640 0.000 0.000 0.227 461 D C 1.310 177.582 176.300 -0.045 0.000 1.211 461 D CA 1.543 55.531 54.000 -0.019 0.000 0.663 461 D CB -1.380 39.417 40.800 -0.005 0.000 0.983 461 D HN 1.534 nan 8.370 nan 0.000 0.407 462 G N -1.770 106.988 108.800 -0.071 0.000 2.162 462 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 462 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 462 G C 0.248 175.052 174.900 -0.159 0.000 0.976 462 G CA 0.361 45.394 45.100 -0.113 0.000 0.655 462 G HN 0.586 nan 8.290 nan 0.000 0.533 463 V N 1.963 121.783 119.914 -0.155 0.000 3.007 463 V HA 0.788 4.908 4.120 0.000 0.000 0.311 463 V C -0.156 175.810 176.094 -0.214 0.000 1.120 463 V CA -0.565 61.602 62.300 -0.222 0.000 0.980 463 V CB 2.310 33.972 31.823 -0.268 0.000 1.033 463 V HN 0.725 nan 8.190 nan 0.000 0.429 464 I N 0.871 121.287 120.570 -0.258 0.000 2.603 464 I HA 0.648 4.818 4.170 0.000 0.000 0.300 464 I C -1.151 174.787 176.117 -0.298 0.000 1.017 464 I CA -0.553 60.634 61.300 -0.189 0.000 1.098 464 I CB 1.708 39.643 38.000 -0.108 0.000 1.279 464 I HN 0.690 nan 8.210 nan 0.000 0.437 465 H N 5.729 124.754 119.070 -0.074 0.000 2.551 465 H HA 0.620 5.176 4.556 0.000 0.000 0.321 465 H C -0.698 174.585 175.328 -0.074 0.000 1.028 465 H CA -0.420 55.583 56.048 -0.076 0.000 1.215 465 H CB 1.634 31.357 29.762 -0.066 0.000 1.414 465 H HN 0.460 nan 8.280 nan 0.000 0.480 466 L N 2.657 123.878 121.223 -0.005 0.000 2.296 466 L HA 0.404 4.744 4.340 0.000 0.000 0.286 466 L C -0.235 176.617 176.870 -0.030 0.000 1.023 466 L CA -0.565 54.255 54.840 -0.033 0.000 0.812 466 L CB 1.560 43.574 42.059 -0.074 0.000 1.223 466 L HN 0.540 nan 8.230 nan 0.000 0.421 467 S N 4.651 120.334 115.700 -0.027 0.000 2.448 467 S HA 0.564 5.034 4.470 0.000 0.000 0.320 467 S C -0.235 174.342 174.600 -0.039 0.000 1.071 467 S CA -0.397 57.783 58.200 -0.032 0.000 1.113 467 S CB 0.583 63.768 63.200 -0.025 0.000 0.972 467 S HN 0.341 nan 8.310 nan 0.000 0.465 468 I N 3.366 123.908 120.570 -0.048 0.000 2.355 468 I HA 0.327 4.497 4.170 0.000 0.000 0.288 468 I C -0.360 175.737 176.117 -0.034 0.000 0.999 468 I CA -0.697 60.575 61.300 -0.046 0.000 1.163 468 I CB 1.453 39.414 38.000 -0.065 0.000 1.316 468 I HN 0.234 nan 8.210 nan 0.000 0.454 469 V N 7.555 127.459 119.914 -0.017 0.000 2.465 469 V HA 0.378 4.498 4.120 0.000 0.000 0.279 469 V C 0.049 176.148 176.094 0.008 0.000 1.045 469 V CA -0.455 61.841 62.300 -0.006 0.000 0.938 469 V CB 1.390 33.215 31.823 0.004 0.000 0.986 469 V HN 0.460 nan 8.190 nan 0.000 0.467 470 L N 4.821 126.049 121.223 0.009 0.000 2.333 470 L HA 0.510 4.850 4.340 0.000 0.000 0.280 470 L C 0.580 177.473 176.870 0.039 0.000 1.004 470 L CA -0.080 54.777 54.840 0.029 0.000 0.820 470 L CB 2.130 44.199 42.059 0.016 0.000 1.247 470 L HN 0.832 nan 8.230 nan 0.000 0.416 471 S N 2.418 118.152 115.700 0.057 0.000 2.641 471 S HA 0.256 4.726 4.470 0.000 0.000 0.261 471 S C 0.036 174.672 174.600 0.060 0.000 1.257 471 S CA -0.712 57.517 58.200 0.049 0.000 0.983 471 S CB 0.761 63.987 63.200 0.044 0.000 0.990 471 S HN 0.583 nan 8.310 nan 0.000 0.572 472 K N 0.961 121.391 120.400 0.051 0.000 2.453 472 K HA -0.060 4.260 4.320 0.000 0.000 0.280 472 K C -0.283 176.369 176.600 0.086 0.000 1.045 472 K CA 0.446 56.770 56.287 0.062 0.000 1.059 472 K CB -0.489 32.040 32.500 0.048 0.000 0.901 472 K HN 0.665 nan 8.250 nan 0.000 0.475 473 N N 1.993 120.759 118.700 0.109 0.000 2.725 473 N HA -0.218 4.522 4.740 0.000 0.000 0.249 473 N C -0.694 174.913 175.510 0.162 0.000 1.103 473 N CA 1.162 54.295 53.050 0.138 0.000 0.707 473 N CB -0.926 37.632 38.487 0.119 0.000 1.043 473 N HN 0.785 nan 8.380 nan 0.000 0.553 474 E N 0.313 120.612 120.200 0.165 0.000 2.331 474 E HA 0.391 4.741 4.350 0.000 0.000 0.272 474 E C -0.513 176.239 176.600 0.253 0.000 1.036 474 E CA -0.492 56.022 56.400 0.190 0.000 0.864 474 E CB 0.915 30.707 29.700 0.154 0.000 1.035 474 E HN 0.045 nan 8.360 nan 0.000 0.408 475 V N 3.516 123.610 119.914 0.299 0.000 2.495 475 V HA 0.437 4.557 4.120 0.000 0.000 0.298 475 V C -0.120 176.209 176.094 0.393 0.000 1.031 475 V CA -0.726 61.805 62.300 0.384 0.000 0.871 475 V CB 1.764 33.837 31.823 0.415 0.000 0.988 475 V HN 0.763 nan 8.190 nan 0.000 0.432 476 T N 4.646 119.337 114.554 0.227 0.000 2.916 476 T HA 0.639 4.989 4.350 0.000 0.000 0.298 476 T C -1.396 173.129 174.700 -0.292 0.000 1.031 476 T CA -0.402 61.679 62.100 -0.031 0.000 0.993 476 T CB 1.316 70.169 68.868 -0.024 0.000 1.045 476 T HN 0.553 nan 8.240 nan 0.000 0.454 477 L N 6.207 126.956 121.223 -0.791 0.000 2.289 477 L HA 0.761 5.101 4.340 0.000 0.000 0.285 477 L C -1.240 175.379 176.870 -0.419 0.000 1.049 477 L CA -0.257 54.173 54.840 -0.683 0.000 0.804 477 L CB 0.705 42.144 42.059 -1.034 0.000 1.195 477 L HN 0.663 nan 8.230 nan 0.000 0.428 478 I N 4.590 124.989 120.570 -0.286 0.000 2.418 478 I HA 0.394 4.564 4.170 0.000 0.000 0.287 478 I C -0.608 175.404 176.117 -0.175 0.000 1.008 478 I CA -0.392 60.778 61.300 -0.216 0.000 1.104 478 I CB 1.703 39.596 38.000 -0.177 0.000 1.264 478 I HN 0.617 nan 8.210 nan 0.000 0.438 479 E N 6.809 126.915 120.200 -0.157 0.000 2.187 479 E HA 0.622 4.972 4.350 0.000 0.000 0.268 479 E C -1.044 175.506 176.600 -0.084 0.000 0.896 479 E CA -0.560 55.782 56.400 -0.098 0.000 0.766 479 E CB 2.748 32.411 29.700 -0.060 0.000 1.142 479 E HN 0.434 nan 8.360 nan 0.000 0.408 480 I N 3.220 123.770 120.570 -0.034 0.000 2.410 480 I HA 0.249 4.419 4.170 0.000 0.000 0.286 480 I C -0.425 175.743 176.117 0.085 0.000 1.009 480 I CA -0.409 60.895 61.300 0.006 0.000 1.111 480 I CB 1.188 39.186 38.000 -0.004 0.000 1.262 480 I HN 0.385 nan 8.210 nan 0.000 0.443 481 E N 5.671 125.946 120.200 0.124 0.000 2.288 481 E HA 0.292 4.642 4.350 0.000 0.000 0.268 481 E C -1.119 175.520 176.600 0.065 0.000 0.885 481 E CA -0.978 55.486 56.400 0.107 0.000 0.767 481 E CB 2.644 32.410 29.700 0.110 0.000 1.220 481 E HN 0.480 nan 8.360 nan 0.000 0.427 482 Q N 1.670 121.340 119.800 -0.218 0.000 2.300 482 Q HA 0.105 4.445 4.340 0.000 0.000 0.280 482 Q C -0.826 175.006 176.000 -0.280 0.000 1.033 482 Q CA -0.107 55.290 55.803 -0.677 0.000 0.903 482 Q CB 0.777 28.782 28.738 -1.222 0.000 1.195 482 Q HN 0.289 nan 8.270 nan 0.000 0.386 483 V N 5.894 125.714 119.914 -0.157 0.000 2.461 483 V HA 0.232 4.352 4.120 0.000 0.000 0.275 483 V C 0.006 176.028 176.094 -0.119 0.000 1.047 483 V CA -0.160 62.091 62.300 -0.083 0.000 0.955 483 V CB 1.082 32.911 31.823 0.011 0.000 0.988 483 V HN 0.752 nan 8.190 nan 0.000 0.471 484 R N 3.116 123.549 120.500 -0.111 0.000 2.280 484 R HA 0.282 4.622 4.340 0.000 0.000 0.326 484 R C -0.606 175.667 176.300 -0.045 0.000 1.080 484 R CA -0.614 55.438 56.100 -0.079 0.000 1.002 484 R CB 0.617 30.867 30.300 -0.084 0.000 1.136 484 R HN 0.616 nan 8.270 nan 0.000 0.509 485 D N 2.290 122.676 120.400 -0.023 0.000 2.343 485 D HA -0.009 4.631 4.640 0.000 0.000 0.255 485 D C 0.282 176.596 176.300 0.023 0.000 1.187 485 D CA 0.231 54.228 54.000 -0.005 0.000 0.875 485 D CB 0.971 41.774 40.800 0.004 0.000 1.136 485 D HN 0.478 nan 8.370 nan 0.000 0.469 486 E N 1.203 121.435 120.200 0.055 0.000 2.474 486 E HA -0.053 4.297 4.350 0.000 0.000 0.195 486 E C 1.594 178.342 176.600 0.246 0.000 1.039 486 E CA 0.020 56.497 56.400 0.128 0.000 0.881 486 E CB 0.376 30.169 29.700 0.155 0.000 0.970 486 E HN 0.509 nan 8.360 nan 0.000 0.486 487 T N -0.213 114.425 114.554 0.139 0.000 2.929 487 T HA -0.164 4.186 4.350 0.000 0.000 0.271 487 T C 2.047 176.866 174.700 0.198 0.000 1.085 487 T CA 1.674 63.853 62.100 0.132 0.000 1.125 487 T CB -0.206 68.607 68.868 -0.092 0.000 0.874 487 T HN 0.200 nan 8.240 nan 0.000 0.494 488 S N -0.053 115.722 115.700 0.125 0.000 2.423 488 S HA -0.080 4.390 4.470 0.000 0.000 0.231 488 S C 2.128 176.780 174.600 0.087 0.000 1.014 488 S CA 1.473 59.724 58.200 0.086 0.000 0.965 488 S CB -1.211 62.017 63.200 0.047 0.000 0.785 488 S HN 0.528 nan 8.310 nan 0.000 0.495 489 T N 0.791 115.404 114.554 0.097 0.000 2.995 489 T HA 0.073 4.423 4.350 0.000 0.000 0.269 489 T C -0.323 174.340 174.700 -0.062 0.000 1.091 489 T CA 0.667 62.761 62.100 -0.010 0.000 1.128 489 T CB -0.408 68.419 68.868 -0.067 0.000 0.891 489 T HN 0.556 nan 8.240 nan 0.000 0.492 490 Y N 2.066 122.356 120.300 -0.018 0.000 2.667 490 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 490 Y C 0.262 176.154 175.900 -0.013 0.000 1.303 490 Y CA -1.101 56.989 58.100 -0.018 0.000 1.769 490 Y CB -0.720 37.727 38.460 -0.021 0.000 1.804 490 Y HN -0.142 nan 8.280 nan 0.000 0.451 491 V N 1.635 121.596 119.914 0.077 0.000 2.540 491 V HA 0.209 4.329 4.120 0.000 0.000 0.297 491 V C 1.260 177.386 176.094 0.054 0.000 1.024 491 V CA 1.094 63.425 62.300 0.053 0.000 1.105 491 V CB 0.373 32.208 31.823 0.019 0.000 0.938 491 V HN 0.979 nan 8.190 nan 0.000 0.482 492 G N 3.791 112.620 108.800 0.047 0.000 2.176 492 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 492 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 492 G C 0.131 175.057 174.900 0.043 0.000 0.979 492 G CA 0.252 45.376 45.100 0.039 0.000 0.641 492 G HN 0.851 nan 8.290 nan 0.000 0.530 493 L N 0.618 121.878 121.223 0.061 0.000 2.453 493 L HA 0.591 4.931 4.340 0.000 0.000 0.272 493 L C -0.587 176.289 176.870 0.011 0.000 1.182 493 L CA 0.211 55.076 54.840 0.041 0.000 0.858 493 L CB 0.920 43.002 42.059 0.038 0.000 1.120 493 L HN 0.134 nan 8.230 nan 0.000 0.474 494 D N 2.739 123.140 120.400 0.001 0.000 2.452 494 D HA 0.124 4.764 4.640 0.000 0.000 0.226 494 D C 0.026 176.326 176.300 -0.000 0.000 1.366 494 D CA -0.422 53.579 54.000 0.001 0.000 0.986 494 D CB 1.153 41.961 40.800 0.012 0.000 1.420 494 D HN 0.570 nan 8.370 nan 0.000 0.583 495 D N 2.075 122.467 120.400 -0.013 0.000 2.265 495 D HA -0.074 4.567 4.640 0.000 0.000 0.208 495 D C 1.991 178.331 176.300 0.066 0.000 0.977 495 D CA 1.116 55.114 54.000 -0.004 0.000 0.871 495 D CB 0.054 40.830 40.800 -0.040 0.000 0.925 495 D HN 0.634 nan 8.370 nan 0.000 0.485 496 G N 0.875 109.708 108.800 0.055 0.000 2.479 496 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 496 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 496 G C 1.359 176.292 174.900 0.057 0.000 1.115 496 G CA 0.355 45.491 45.100 0.061 0.000 0.757 496 G HN 0.210 nan 8.290 nan 0.000 0.560 497 E N -0.097 120.131 120.200 0.048 0.000 2.489 497 E HA 0.111 4.461 4.350 0.000 0.000 0.193 497 E C 0.666 177.300 176.600 0.057 0.000 1.057 497 E CA -0.019 56.407 56.400 0.042 0.000 0.866 497 E CB 0.386 30.103 29.700 0.029 0.000 0.916 497 E HN 0.464 nan 8.360 nan 0.000 0.500 498 I N 1.562 122.187 120.570 0.090 0.000 2.365 498 I HA 0.031 4.201 4.170 0.000 0.000 0.291 498 I C 0.899 177.124 176.117 0.181 0.000 1.004 498 I CA -0.591 60.788 61.300 0.132 0.000 1.311 498 I CB 1.301 39.386 38.000 0.140 0.000 1.401 498 I HN -0.216 nan 8.210 nan 0.000 0.491 499 T N 3.886 118.519 114.554 0.132 0.000 2.891 499 T HA -0.036 4.314 4.350 0.000 0.000 0.296 499 T C 1.132 175.852 174.700 0.034 0.000 1.025 499 T CA 0.695 62.840 62.100 0.076 0.000 1.149 499 T CB 0.174 69.068 68.868 0.044 0.000 1.007 499 T HN 1.188 nan 8.240 nan 0.000 0.528 500 S N 1.623 117.272 115.700 -0.084 0.000 2.829 500 S HA -0.223 4.247 4.470 0.000 0.000 0.267 500 S C 0.099 174.456 174.600 -0.405 0.000 1.293 500 S CA 1.404 59.447 58.200 -0.262 0.000 1.375 500 S CB -2.670 60.297 63.200 -0.387 0.000 1.700 500 S HN 0.881 nan 8.310 nan 0.000 0.668 501 Y N 2.537 122.835 120.300 -0.003 0.000 2.496 501 Y HA 0.746 5.296 4.550 0.000 0.000 0.325 501 Y C 1.215 177.112 175.900 -0.006 0.000 1.271 501 Y CA 0.064 58.161 58.100 -0.005 0.000 1.368 501 Y CB 1.237 39.692 38.460 -0.008 0.000 1.415 501 Y HN 0.566 nan 8.280 nan 0.000 0.527 502 S N 0.000 115.765 115.700 0.108 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.261 58.200 0.102 0.000 1.107 502 S CB 0.000 63.251 63.200 0.085 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517