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 3brk_1_X DATA FIRST_RESID 7 DATA SEQUENCE QPLARDAXAY VLAGGRGSRL KELTDRRAKP AVYFGGKARI IDFALSNALN DATA SEQUENCE SGIRRIGVAT QYKAHSLIRH LQRGWDFFRP ERNESFDILP ASXXXXXXXW DATA SEQUENCE YEGTADAVYQ NIDIIEPYAP EYXVILAGDH IYKXDYEYXL QQHVDSGADV DATA SEQUENCE TIGCLEVPRX EATGFGVXHV NEKDEIIDFI EKPADPPGIP GNEGFALASX DATA SEQUENCE GIYVFHTKFL XEAVRRDAAX XXXXXXXXXD IIPYIVEHGK AVAHRFADSC DATA SEQUENCE VRSDFEHEPY WRDVGTIDAY WQANIDLTDV VPDLDIYDKS WPIWTYAEIT DATA SEQUENCE PPAKFVHDDE DRRGSAVSSV VSGDCIISGA ALNRSLLFTG VRANSYSRLE DATA SEQUENCE NAVVLPSVKI GRHAQLSNVV IDHGVVIPEG LIVGEDPELD AKRFRRTESG DATA SEQUENCE ICLITQSXID KL 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.028 176.000 0.046 0.000 1.003 7 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 7 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 8 P HA -0.042 nan 4.420 nan 0.000 0.257 8 P C 0.816 178.154 177.300 0.064 0.000 1.153 8 P CA 0.416 63.534 63.100 0.030 0.000 0.762 8 P CB 0.519 32.238 31.700 0.032 0.000 0.743 9 L N 2.293 123.544 121.223 0.047 0.000 2.376 9 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 9 L C 2.276 179.240 176.870 0.155 0.000 1.133 9 L CA 1.160 56.062 54.840 0.103 0.000 0.816 9 L CB -0.717 41.272 42.059 -0.118 0.000 0.933 9 L HN 0.389 nan 8.230 nan 0.000 0.449 10 A N 0.593 123.471 122.820 0.096 0.000 1.978 10 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 10 A C 2.427 180.089 177.584 0.129 0.000 1.170 10 A CA 1.368 53.478 52.037 0.121 0.000 0.636 10 A CB -0.445 18.620 19.000 0.109 0.000 0.810 10 A HN 0.357 nan 8.150 nan 0.000 0.448 11 R N -0.278 120.290 120.500 0.113 0.000 2.127 11 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 11 R C 0.412 176.770 176.300 0.096 0.000 1.134 11 R CA 1.451 57.606 56.100 0.091 0.000 0.975 11 R CB -0.228 30.117 30.300 0.075 0.000 0.865 11 R HN 0.510 nan 8.270 nan 0.000 0.447 12 D N -0.512 119.976 120.400 0.146 0.000 2.368 12 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 12 D C -0.049 176.327 176.300 0.127 0.000 1.112 12 D CA 0.099 54.159 54.000 0.100 0.000 0.834 12 D CB 0.789 41.614 40.800 0.041 0.000 0.953 12 D HN 0.172 nan 8.370 nan 0.000 0.505 16 Y N 2.265 122.494 120.300 -0.119 0.000 2.326 16 Y HA 0.577 5.127 4.550 -0.000 0.000 0.331 16 Y C -0.724 175.111 175.900 -0.109 0.000 0.962 16 Y CA -0.494 57.539 58.100 -0.113 0.000 1.167 16 Y CB 1.820 40.249 38.460 -0.052 0.000 1.148 16 Y HN 0.599 nan 8.280 nan 0.000 0.463 17 V N 7.758 127.495 119.914 -0.296 0.000 2.347 17 V HA 0.292 4.412 4.120 -0.000 0.000 0.280 17 V C -0.285 175.746 176.094 -0.105 0.000 1.021 17 V CA -0.820 61.383 62.300 -0.163 0.000 0.847 17 V CB 1.244 32.936 31.823 -0.218 0.000 0.990 17 V HN 0.626 nan 8.190 nan 0.000 0.444 18 L N 4.713 125.940 121.223 0.007 0.000 2.278 18 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 18 L C 0.748 177.610 176.870 -0.014 0.000 1.072 18 L CA 0.070 54.929 54.840 0.033 0.000 0.819 18 L CB 0.976 43.079 42.059 0.073 0.000 1.176 18 L HN 0.759 nan 8.230 nan 0.000 0.435 19 A N 2.396 125.202 122.820 -0.022 0.000 2.674 19 A HA 0.479 4.799 4.320 -0.000 0.000 0.286 19 A C 1.082 178.657 177.584 -0.015 0.000 0.980 19 A CA 0.094 52.113 52.037 -0.030 0.000 1.028 19 A CB 0.216 19.186 19.000 -0.050 0.000 1.199 19 A HN 0.795 nan 8.150 nan 0.000 0.499 20 G N -0.321 108.479 108.800 0.001 0.000 2.921 20 G HA2 0.373 4.333 3.960 -0.000 0.000 0.213 20 G HA3 0.373 4.333 3.960 -0.000 0.000 0.213 20 G C 0.888 175.794 174.900 0.009 0.000 1.143 20 G CA 0.489 45.594 45.100 0.009 0.000 0.764 20 G HN 0.887 nan 8.290 nan 0.000 0.542 21 G N 0.100 108.903 108.800 0.006 0.000 2.138 21 G HA2 0.323 4.283 3.960 -0.000 0.000 0.244 21 G HA3 0.323 4.283 3.960 -0.000 0.000 0.244 21 G C 0.962 175.864 174.900 0.003 0.000 1.166 21 G CA 0.556 45.662 45.100 0.009 0.000 0.902 21 G HN 0.612 nan 8.290 nan 0.000 0.460 22 R N 2.066 122.571 120.500 0.009 0.000 2.173 22 R HA 0.424 4.764 4.340 -0.000 0.000 0.208 22 R C 2.104 178.402 176.300 -0.003 0.000 1.035 22 R CA 1.250 57.352 56.100 0.003 0.000 1.004 22 R CB -0.874 nan 30.300 nan 0.000 0.917 22 R HN 2.455 nan 8.270 nan 0.000 0.462 23 G N 0.718 109.519 108.800 0.002 0.000 2.359 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.298 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.298 23 G C 0.924 175.823 174.900 -0.003 0.000 1.030 23 G CA 0.576 45.675 45.100 -0.002 0.000 1.149 23 G HN 0.503 nan 8.290 nan 0.000 0.512 24 S N -0.332 115.372 115.700 0.006 0.000 2.370 24 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 24 S C 2.389 176.993 174.600 0.006 0.000 1.033 24 S CA 1.548 59.752 58.200 0.006 0.000 1.011 24 S CB -0.121 63.086 63.200 0.011 0.000 0.852 24 S HN 0.708 nan 8.310 nan 0.000 0.457 25 R N 0.491 120.996 120.500 0.008 0.000 2.316 25 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 25 R C 1.388 177.695 176.300 0.012 0.000 1.029 25 R CA 0.391 56.498 56.100 0.012 0.000 1.018 25 R CB -0.197 30.112 30.300 0.015 0.000 0.888 25 R HN 0.388 nan 8.270 nan 0.000 0.471 26 L N 0.363 121.583 121.223 -0.004 0.000 2.554 26 L HA -0.016 4.324 4.340 -0.000 0.000 0.226 26 L C 0.550 177.409 176.870 -0.018 0.000 1.137 26 L CA 0.226 55.051 54.840 -0.024 0.000 0.863 26 L CB -0.217 41.794 42.059 -0.079 0.000 0.985 26 L HN 0.049 nan 8.230 nan 0.000 0.451 27 K N 0.023 120.420 120.400 -0.005 0.000 1.979 27 K HA -0.334 3.986 4.320 -0.000 0.000 0.143 27 K C 1.199 177.800 176.600 0.002 0.000 1.185 27 K CA 2.001 58.291 56.287 0.005 0.000 0.336 27 K CB -1.111 31.399 32.500 0.016 0.000 0.680 27 K HN 0.069 nan 8.250 nan 0.000 0.783 28 E N 1.735 121.942 120.200 0.012 0.000 2.338 28 E HA 0.075 4.425 4.350 -0.000 0.000 0.197 28 E C 1.976 178.578 176.600 0.003 0.000 1.007 28 E CA 0.677 57.087 56.400 0.015 0.000 0.849 28 E CB -0.061 29.659 29.700 0.034 0.000 0.774 28 E HN 0.317 nan 8.360 nan 0.000 0.506 29 L N 0.513 121.725 121.223 -0.019 0.000 2.079 29 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 29 L C 1.570 178.407 176.870 -0.055 0.000 1.081 29 L CA 1.738 56.545 54.840 -0.055 0.000 0.752 29 L CB -0.390 41.585 42.059 -0.140 0.000 0.896 29 L HN 0.320 nan 8.230 nan 0.000 0.433 30 T N -6.002 108.525 114.554 -0.045 0.000 3.214 30 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 30 T C 0.834 175.525 174.700 -0.015 0.000 1.012 30 T CA -0.385 61.694 62.100 -0.036 0.000 0.901 30 T CB 0.160 69.005 68.868 -0.038 0.000 1.070 30 T HN 0.037 nan 8.240 nan 0.000 0.561 31 D N 2.440 122.837 120.400 -0.005 0.000 2.149 31 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 31 D C 1.666 177.970 176.300 0.006 0.000 0.972 31 D CA 0.836 54.839 54.000 0.004 0.000 0.835 31 D CB 0.162 40.969 40.800 0.011 0.000 0.966 31 D HN 0.349 nan 8.370 nan 0.000 0.476 32 R N -0.565 119.939 120.500 0.006 0.000 2.629 32 R HA 0.283 4.623 4.340 -0.000 0.000 0.386 32 R C -0.207 176.100 176.300 0.011 0.000 1.071 32 R CA -0.167 55.940 56.100 0.012 0.000 1.104 32 R CB 0.728 31.038 30.300 0.017 0.000 1.370 32 R HN 0.069 nan 8.270 nan 0.000 0.574 33 R N -1.851 118.645 120.500 -0.006 0.000 2.663 33 R HA 0.680 5.020 4.340 -0.000 0.000 0.267 33 R C -1.474 174.806 176.300 -0.034 0.000 1.038 33 R CA -0.914 55.171 56.100 -0.026 0.000 0.886 33 R CB 0.945 31.210 30.300 -0.059 0.000 1.249 33 R HN -0.017 nan 8.270 nan 0.000 0.463 34 A N 1.606 124.402 122.820 -0.040 0.000 2.287 34 A HA 0.241 4.561 4.320 -0.000 0.000 0.273 34 A C 0.833 178.385 177.584 -0.054 0.000 1.091 34 A CA -0.322 51.693 52.037 -0.036 0.000 0.817 34 A CB 0.902 19.886 19.000 -0.026 0.000 1.069 34 A HN 0.994 nan 8.150 nan 0.000 0.492 35 K N 0.277 120.653 120.400 -0.040 0.000 2.057 35 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 35 K C -1.055 175.521 176.600 -0.041 0.000 1.049 35 K CA 1.940 58.202 56.287 -0.041 0.000 0.931 35 K CB -0.958 31.530 32.500 -0.021 0.000 0.714 35 K HN 0.499 nan 8.250 nan 0.000 0.440 36 P HA -0.105 nan 4.420 nan 0.000 0.223 36 P C 0.383 177.639 177.300 -0.073 0.000 1.144 36 P CA 1.392 64.475 63.100 -0.027 0.000 0.783 36 P CB 0.024 31.710 31.700 -0.024 0.000 0.771 37 A N -1.070 121.676 122.820 -0.125 0.000 2.208 37 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 37 A C 0.891 178.272 177.584 -0.337 0.000 1.161 37 A CA 0.169 52.059 52.037 -0.246 0.000 0.782 37 A CB -0.778 18.093 19.000 -0.214 0.000 0.816 37 A HN -0.000 nan 8.150 nan 0.000 0.477 38 V N 1.274 121.078 119.914 -0.183 0.000 2.529 38 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 38 V C 0.022 176.112 176.094 -0.005 0.000 1.028 38 V CA -0.210 62.013 62.300 -0.129 0.000 1.074 38 V CB -0.702 31.080 31.823 -0.068 0.000 0.958 38 V HN 0.469 nan 8.190 nan 0.000 0.481 39 Y N 5.063 125.420 120.300 0.095 0.000 2.712 39 Y HA 0.258 4.808 4.550 -0.000 0.000 0.333 39 Y C -0.055 176.157 175.900 0.519 0.000 1.225 39 Y CA 0.478 58.673 58.100 0.158 0.000 1.499 39 Y CB 0.192 38.447 38.460 -0.343 0.000 1.288 39 Y HN 0.606 nan 8.280 nan 0.000 0.575 40 F N 1.067 121.420 119.950 0.672 0.000 2.574 40 F HA 0.574 5.101 4.527 -0.000 0.000 0.313 40 F C 0.391 176.470 175.800 0.464 0.000 1.130 40 F CA -0.452 57.897 58.000 0.581 0.000 0.936 40 F CB 1.996 41.230 39.000 0.389 0.000 1.219 40 F HN 0.598 nan 8.300 nan 0.000 0.445 41 G N 2.684 111.001 108.800 -0.805 0.000 2.159 41 G HA2 0.015 3.975 3.960 -0.000 0.000 0.256 41 G HA3 0.015 3.975 3.960 -0.000 0.000 0.256 41 G C 1.150 175.645 174.900 -0.675 0.000 0.977 41 G CA 0.584 45.143 45.100 -0.902 0.000 0.652 41 G HN 2.303 nan 8.290 nan 0.000 0.531 42 G N -0.286 107.815 108.800 -1.165 0.000 2.187 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 42 G C 0.811 175.457 174.900 -0.423 0.000 1.000 42 G CA 2.011 46.423 45.100 -1.147 0.000 0.718 42 G HN 1.691 nan 8.290 nan 0.000 0.519 43 K N -1.313 118.995 120.400 -0.154 0.000 2.493 43 K HA 0.714 5.034 4.320 -0.000 0.000 0.201 43 K C 0.848 177.498 176.600 0.084 0.000 1.355 43 K CA 1.486 57.745 56.287 -0.046 0.000 0.953 43 K CB 0.583 33.072 32.500 -0.018 0.000 1.316 43 K HN 1.501 nan 8.250 nan 0.000 0.522 44 A N 0.120 123.109 122.820 0.282 0.000 2.361 44 A HA 0.527 4.847 4.320 -0.000 0.000 0.297 44 A C -1.643 176.198 177.584 0.428 0.000 1.036 44 A CA -0.960 51.260 52.037 0.304 0.000 0.589 44 A CB 0.569 19.666 19.000 0.162 0.000 1.418 44 A HN 0.111 nan 8.150 nan 0.000 0.539 45 R N -0.420 120.255 120.500 0.293 0.000 2.720 45 R HA 0.603 4.943 4.340 -0.000 0.000 0.272 45 R C 0.705 177.196 176.300 0.318 0.000 0.991 45 R CA -0.750 55.445 56.100 0.159 0.000 1.010 45 R CB 0.989 31.119 30.300 -0.283 0.000 1.141 45 R HN 0.626 nan 8.270 nan 0.000 0.494 46 I N 1.109 121.841 120.570 0.270 0.000 2.194 46 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 46 I C 2.343 178.652 176.117 0.319 0.000 1.093 46 I CA 1.557 63.038 61.300 0.303 0.000 1.355 46 I CB -0.142 37.934 38.000 0.126 0.000 1.046 46 I HN 0.631 nan 8.210 nan 0.000 0.413 47 I N 0.870 121.545 120.570 0.175 0.000 2.423 47 I HA -0.317 3.853 4.170 -0.000 0.000 0.254 47 I C 1.664 177.895 176.117 0.190 0.000 1.151 47 I CA 1.508 62.890 61.300 0.138 0.000 1.421 47 I CB -0.280 37.754 38.000 0.057 0.000 1.079 47 I HN 0.278 nan 8.210 nan 0.000 0.431 48 D N 0.504 121.079 120.400 0.291 0.000 2.263 48 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 48 D C 1.924 178.324 176.300 0.166 0.000 0.971 48 D CA 1.201 55.401 54.000 0.333 0.000 0.867 48 D CB -0.185 40.835 40.800 0.367 0.000 0.929 48 D HN 0.354 nan 8.370 nan 0.000 0.492 49 F N 1.781 121.846 119.950 0.191 0.000 2.060 49 F HA -0.116 4.411 4.527 0.000 0.000 0.295 49 F C 2.643 178.470 175.800 0.046 0.000 1.120 49 F CA 1.050 59.118 58.000 0.113 0.000 1.205 49 F CB -0.838 38.182 39.000 0.034 0.000 0.986 49 F HN -0.083 nan 8.300 nan 0.000 0.470 50 A N 0.518 123.454 122.820 0.193 0.000 1.883 50 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 50 A C 2.266 179.952 177.584 0.169 0.000 1.186 50 A CA 1.789 53.934 52.037 0.178 0.000 0.624 50 A CB -1.257 17.853 19.000 0.183 0.000 0.822 50 A HN 0.398 nan 8.150 nan 0.000 0.444 51 L N -0.524 120.717 121.223 0.029 0.000 2.012 51 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 51 L C 2.865 179.814 176.870 0.132 0.000 1.073 51 L CA 1.731 56.472 54.840 -0.166 0.000 0.748 51 L CB -0.681 40.890 42.059 -0.813 0.000 0.891 51 L HN 0.341 nan 8.230 nan 0.000 0.431 52 S N -0.199 115.688 115.700 0.311 0.000 2.382 52 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 52 S C 1.730 176.434 174.600 0.173 0.000 1.027 52 S CA 1.049 59.467 58.200 0.363 0.000 0.991 52 S CB -0.335 63.024 63.200 0.265 0.000 0.823 52 S HN 0.427 nan 8.310 nan 0.000 0.469 53 N N 2.140 120.996 118.700 0.260 0.000 2.084 53 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 53 N C 1.921 177.650 175.510 0.365 0.000 1.030 53 N CA 1.391 54.647 53.050 0.344 0.000 0.849 53 N CB -0.764 37.846 38.487 0.204 0.000 1.012 53 N HN 0.409 nan 8.380 nan 0.000 0.423 54 A N 1.322 124.452 122.820 0.517 0.000 1.865 54 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 54 A C 2.299 180.060 177.584 0.295 0.000 1.191 54 A CA 1.278 53.600 52.037 0.477 0.000 0.623 54 A CB -0.983 18.189 19.000 0.286 0.000 0.826 54 A HN 0.246 nan 8.150 nan 0.000 0.444 55 L N 0.528 121.910 121.223 0.264 0.000 2.012 55 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 55 L C 1.907 178.784 176.870 0.011 0.000 1.073 55 L CA 2.546 57.512 54.840 0.211 0.000 0.748 55 L CB -0.831 41.431 42.059 0.338 0.000 0.891 55 L HN 0.523 nan 8.230 nan 0.000 0.431 56 N N -1.651 116.935 118.700 -0.189 0.000 2.381 56 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 56 N C 1.321 176.638 175.510 -0.321 0.000 1.025 56 N CA 0.970 53.650 53.050 -0.617 0.000 0.888 56 N CB 0.010 37.426 38.487 -1.784 0.000 0.965 56 N HN 0.279 nan 8.380 nan 0.000 0.438 57 S N -0.705 115.024 115.700 0.049 0.000 2.593 57 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 57 S C 1.360 176.063 174.600 0.172 0.000 0.966 57 S CA 0.481 58.837 58.200 0.260 0.000 0.914 57 S CB 0.534 63.972 63.200 0.398 0.000 0.776 57 S HN 0.594 nan 8.310 nan 0.000 0.523 58 G N 1.624 110.488 108.800 0.108 0.000 2.157 58 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 58 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 58 G C 0.043 175.012 174.900 0.116 0.000 0.979 58 G CA -0.306 44.848 45.100 0.090 0.000 0.650 58 G HN 0.520 nan 8.290 nan 0.000 0.529 59 I N 1.416 122.081 120.570 0.159 0.000 2.322 59 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 59 I C 1.406 177.631 176.117 0.180 0.000 1.060 59 I CA -0.649 60.743 61.300 0.154 0.000 1.309 59 I CB 0.782 38.882 38.000 0.166 0.000 1.415 59 I HN 0.003 nan 8.210 nan 0.000 0.492 60 R N 5.609 126.203 120.500 0.158 0.000 2.362 60 R HA 0.248 4.588 4.340 -0.000 0.000 0.227 60 R C 0.146 176.587 176.300 0.235 0.000 0.905 60 R CA -0.043 56.207 56.100 0.249 0.000 1.067 60 R CB 0.099 30.476 30.300 0.129 0.000 1.078 60 R HN 0.530 nan 8.270 nan 0.000 0.516 61 R N 1.121 121.649 120.500 0.047 0.000 2.310 61 R HA 0.533 4.873 4.340 -0.000 0.000 0.324 61 R C -0.498 175.691 176.300 -0.186 0.000 0.955 61 R CA -0.371 55.647 56.100 -0.137 0.000 0.830 61 R CB 1.637 31.806 30.300 -0.219 0.000 1.154 61 R HN -0.064 nan 8.270 nan 0.000 0.458 62 I N 1.257 121.598 120.570 -0.381 0.000 2.533 62 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 62 I C 0.257 175.933 176.117 -0.736 0.000 1.056 62 I CA -0.805 60.162 61.300 -0.554 0.000 1.057 62 I CB 2.450 40.003 38.000 -0.746 0.000 1.240 62 I HN 0.623 nan 8.210 nan 0.000 0.423 63 G N 4.611 113.022 108.800 -0.649 0.000 2.432 63 G HA2 0.702 4.662 3.960 -0.000 0.000 0.331 63 G HA3 0.702 4.662 3.960 -0.000 0.000 0.331 63 G C -1.330 173.001 174.900 -0.948 0.000 1.170 63 G CA -0.484 44.140 45.100 -0.793 0.000 0.943 63 G HN 0.319 nan 8.290 nan 0.000 0.483 64 V N 0.914 120.352 119.914 -0.794 0.000 2.447 64 V HA 0.624 4.744 4.120 -0.000 0.000 0.292 64 V C 0.227 176.087 176.094 -0.390 0.000 1.021 64 V CA -0.904 61.057 62.300 -0.565 0.000 0.850 64 V CB 1.274 32.850 31.823 -0.412 0.000 1.005 64 V HN 1.122 nan 8.190 nan 0.000 0.426 65 A N 3.786 126.423 122.820 -0.304 0.000 2.276 65 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 65 A C 0.509 178.069 177.584 -0.040 0.000 1.235 65 A CA -0.113 51.874 52.037 -0.084 0.000 0.867 65 A CB 0.508 19.575 19.000 0.112 0.000 1.137 65 A HN 0.930 nan 8.150 nan 0.000 0.527 66 T N 0.324 114.864 114.554 -0.024 0.000 2.948 66 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 66 T C 0.182 174.889 174.700 0.012 0.000 1.019 66 T CA -0.510 61.586 62.100 -0.008 0.000 1.013 66 T CB 1.760 70.623 68.868 -0.009 0.000 1.117 66 T HN 0.601 nan 8.240 nan 0.000 0.533 67 Q N -0.594 119.214 119.800 0.013 0.000 1.682 67 Q HA 0.235 4.575 4.340 -0.000 0.000 0.146 67 Q C 0.137 176.148 176.000 0.018 0.000 0.420 67 Q CA 0.014 55.828 55.803 0.019 0.000 0.706 67 Q CB -0.180 28.572 28.738 0.023 0.000 0.815 67 Q HN 0.874 nan 8.270 nan 0.000 0.233 68 Y N 1.273 121.582 120.300 0.015 0.000 2.309 68 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 68 Y C 0.960 176.868 175.900 0.014 0.000 1.172 68 Y CA 0.027 58.136 58.100 0.014 0.000 1.280 68 Y CB -0.660 37.807 38.460 0.012 0.000 1.234 68 Y HN 0.436 nan 8.280 nan 0.000 0.512 69 K N 0.163 120.574 120.400 0.019 0.000 3.356 69 K HA 0.030 4.350 4.320 -0.000 0.000 0.270 69 K C 0.914 177.536 176.600 0.036 0.000 0.901 69 K CA 1.531 57.834 56.287 0.027 0.000 0.688 69 K CB -2.316 30.194 32.500 0.017 0.000 1.460 69 K HN 2.596 nan 8.250 nan 0.000 0.458 70 A N -0.566 122.281 122.820 0.045 0.000 2.275 70 A HA 0.279 4.599 4.320 -0.000 0.000 0.212 70 A C 1.784 179.395 177.584 0.045 0.000 1.201 70 A CA 1.252 53.307 52.037 0.031 0.000 0.843 70 A CB -0.261 18.752 19.000 0.022 0.000 0.873 70 A HN 1.244 nan 8.150 nan 0.000 0.492 71 H N 1.900 120.964 119.070 -0.010 0.000 2.289 71 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 71 H C 2.257 177.580 175.328 -0.007 0.000 1.095 71 H CA 2.866 58.910 56.048 -0.007 0.000 1.256 71 H CB -0.123 29.634 29.762 -0.008 0.000 1.359 71 H HN 0.481 nan 8.280 nan 0.000 0.487 72 S N -0.141 115.445 115.700 -0.189 0.000 2.406 72 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 72 S C 2.199 176.708 174.600 -0.152 0.000 1.020 72 S CA 0.878 58.925 58.200 -0.255 0.000 0.965 72 S CB -0.541 62.591 63.200 -0.113 0.000 0.798 72 S HN 0.363 nan 8.310 nan 0.000 0.488 73 L N 1.733 122.901 121.223 -0.092 0.000 2.046 73 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 73 L C 2.147 179.033 176.870 0.027 0.000 1.077 73 L CA 1.455 56.275 54.840 -0.033 0.000 0.747 73 L CB -0.756 41.284 42.059 -0.032 0.000 0.896 73 L HN 0.340 nan 8.230 nan 0.000 0.432 74 I N -0.785 119.771 120.570 -0.022 0.000 2.202 74 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 74 I C 2.730 178.822 176.117 -0.043 0.000 1.091 74 I CA 1.340 62.634 61.300 -0.011 0.000 1.368 74 I CB -0.318 37.672 38.000 -0.016 0.000 1.058 74 I HN 0.279 nan 8.210 nan 0.000 0.410 75 R N 0.117 120.536 120.500 -0.136 0.000 2.091 75 R HA -0.281 4.059 4.340 -0.000 0.000 0.238 75 R C 2.467 178.693 176.300 -0.124 0.000 1.136 75 R CA 2.057 58.060 56.100 -0.162 0.000 0.959 75 R CB -0.399 29.738 30.300 -0.271 0.000 0.856 75 R HN 0.425 nan 8.270 nan 0.000 0.437 76 H N 0.189 119.173 119.070 -0.143 0.000 2.321 76 H HA -0.088 4.468 4.556 0.000 0.000 0.300 76 H C 1.919 177.263 175.328 0.026 0.000 1.087 76 H CA 2.229 58.230 56.048 -0.077 0.000 1.319 76 H CB -0.192 29.570 29.762 -0.001 0.000 1.379 76 H HN 0.182 nan 8.280 nan 0.000 0.501 77 L N 0.020 121.295 121.223 0.088 0.000 2.046 77 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 77 L C 2.702 179.555 176.870 -0.028 0.000 1.077 77 L CA 1.532 56.428 54.840 0.094 0.000 0.747 77 L CB -0.547 41.626 42.059 0.190 0.000 0.896 77 L HN 0.439 nan 8.230 nan 0.000 0.432 78 Q N -0.189 119.581 119.800 -0.049 0.000 2.096 78 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 78 Q C 2.355 178.286 176.000 -0.116 0.000 0.982 78 Q CA 1.565 57.327 55.803 -0.068 0.000 0.850 78 Q CB -0.067 28.633 28.738 -0.063 0.000 0.901 78 Q HN 0.482 nan 8.270 nan 0.000 0.422 79 R N -1.017 119.342 120.500 -0.234 0.000 2.140 79 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 79 R C 2.133 178.335 176.300 -0.163 0.000 1.059 79 R CA 0.940 56.832 56.100 -0.345 0.000 1.000 79 R CB 0.025 29.813 30.300 -0.855 0.000 0.910 79 R HN 0.248 nan 8.270 nan 0.000 0.455 80 G N -0.395 108.307 108.800 -0.163 0.000 2.510 80 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 80 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 80 G C 0.086 174.958 174.900 -0.046 0.000 1.151 80 G CA -0.278 44.803 45.100 -0.031 0.000 0.817 80 G HN 0.203 nan 8.290 nan 0.000 0.534 81 W N 2.426 123.654 121.300 -0.120 0.000 1.899 81 W HA 0.378 5.038 4.660 -0.000 0.000 0.325 81 W C 0.050 176.237 176.519 -0.554 0.000 0.737 81 W CA -0.707 56.370 57.345 -0.446 0.000 2.332 81 W CB 0.689 29.431 29.460 -1.196 0.000 2.200 81 W HN 0.223 nan 8.180 nan 0.000 0.530 82 D N -0.599 119.778 120.400 -0.038 0.000 2.440 82 D HA -0.011 4.629 4.640 -0.000 0.000 0.216 82 D C 0.783 177.139 176.300 0.093 0.000 1.150 82 D CA -0.416 53.588 54.000 0.008 0.000 0.832 82 D CB -1.034 39.798 40.800 0.054 0.000 0.992 82 D HN 0.315 nan 8.370 nan 0.000 0.502 83 F N -1.368 118.624 119.950 0.069 0.000 2.639 83 F HA 0.492 5.018 4.527 -0.000 0.000 0.302 83 F C -0.463 175.296 175.800 -0.070 0.000 1.097 83 F CA -1.345 56.613 58.000 -0.070 0.000 1.294 83 F CB -0.387 38.438 39.000 -0.293 0.000 1.027 83 F HN -0.352 nan 8.300 nan 0.000 0.550 84 F N 2.492 122.294 119.950 -0.246 0.000 2.408 84 F HA 0.607 5.134 4.527 -0.000 0.000 0.344 84 F C 0.469 176.244 175.800 -0.041 0.000 1.112 84 F CA -0.898 57.020 58.000 -0.137 0.000 1.096 84 F CB 0.832 39.749 39.000 -0.138 0.000 1.129 84 F HN -0.173 nan 8.300 nan 0.000 0.486 85 R N 4.113 124.684 120.500 0.119 0.000 2.393 85 R HA 0.308 4.648 4.340 -0.000 0.000 0.315 85 R C -2.121 174.226 176.300 0.077 0.000 0.952 85 R CA -2.254 53.897 56.100 0.084 0.000 0.842 85 R CB 1.472 31.799 30.300 0.045 0.000 1.163 85 R HN 0.253 nan 8.270 nan 0.000 0.450 86 P HA -0.101 nan 4.420 nan 0.000 0.220 86 P C 0.306 177.642 177.300 0.060 0.000 1.148 86 P CA 1.032 64.177 63.100 0.075 0.000 0.803 86 P CB 0.497 32.259 31.700 0.102 0.000 0.782 87 E N -0.503 119.727 120.200 0.049 0.000 2.265 87 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 87 E C 1.360 177.977 176.600 0.028 0.000 0.996 87 E CA 0.818 57.240 56.400 0.037 0.000 0.832 87 E CB -0.442 29.275 29.700 0.028 0.000 0.756 87 E HN 0.295 nan 8.360 nan 0.000 0.491 88 R N 0.512 121.027 120.500 0.025 0.000 2.426 88 R HA 0.207 4.547 4.340 -0.000 0.000 0.263 88 R C -0.313 175.996 176.300 0.017 0.000 0.961 88 R CA 0.012 56.121 56.100 0.014 0.000 1.086 88 R CB -0.410 29.890 30.300 -0.000 0.000 1.186 88 R HN 0.189 nan 8.270 nan 0.000 0.537 89 N N 1.428 120.142 118.700 0.023 0.000 2.735 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 89 N C -1.161 174.350 175.510 0.001 0.000 1.083 89 N CA 0.675 53.732 53.050 0.012 0.000 0.703 89 N CB -0.580 37.918 38.487 0.017 0.000 1.005 89 N HN 0.420 nan 8.380 nan 0.000 0.550 90 E N 0.224 120.441 120.200 0.030 0.000 2.195 90 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 90 E C -0.627 176.022 176.600 0.081 0.000 0.923 90 E CA -0.745 55.724 56.400 0.115 0.000 0.790 90 E CB 1.693 31.488 29.700 0.158 0.000 1.155 90 E HN 0.274 nan 8.360 nan 0.000 0.402 91 S N 1.468 117.193 115.700 0.042 0.000 2.533 91 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 91 S C -1.332 173.103 174.600 -0.275 0.000 1.143 91 S CA -0.878 57.252 58.200 -0.117 0.000 0.891 91 S CB 0.935 63.877 63.200 -0.430 0.000 1.105 91 S HN 0.435 nan 8.310 nan 0.000 0.468 92 F N 1.804 121.499 119.950 -0.425 0.000 2.577 92 F HA 0.456 4.983 4.527 -0.000 0.000 0.344 92 F C -1.275 174.360 175.800 -0.274 0.000 1.145 92 F CA -0.411 57.257 58.000 -0.553 0.000 0.996 92 F CB 1.284 39.796 39.000 -0.812 0.000 1.248 92 F HN 0.669 nan 8.300 nan 0.000 0.447 93 D N 7.411 127.603 120.400 -0.348 0.000 2.344 93 D HA 0.389 5.029 4.640 -0.000 0.000 0.239 93 D C -0.274 175.883 176.300 -0.239 0.000 1.064 93 D CA -0.086 53.814 54.000 -0.165 0.000 0.829 93 D CB 2.478 43.220 40.800 -0.097 0.000 1.129 93 D HN 0.387 nan 8.370 nan 0.000 0.506 94 I N 2.742 123.269 120.570 -0.072 0.000 2.315 94 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 94 I C -0.017 176.065 176.117 -0.058 0.000 1.006 94 I CA -0.482 60.781 61.300 -0.061 0.000 1.265 94 I CB 0.974 38.996 38.000 0.037 0.000 1.387 94 I HN 0.127 nan 8.210 nan 0.000 0.475 95 L N 8.660 129.834 121.223 -0.083 0.000 2.457 95 L HA 0.335 4.675 4.340 -0.000 0.000 0.252 95 L C -1.949 174.912 176.870 -0.015 0.000 1.132 95 L CA -1.211 53.603 54.840 -0.042 0.000 0.938 95 L CB 0.985 43.018 42.059 -0.044 0.000 1.246 95 L HN 0.364 nan 8.230 nan 0.000 0.476 96 P HA -0.057 nan 4.420 nan 0.000 0.239 96 P C 0.526 177.837 177.300 0.019 0.000 1.184 96 P CA 0.320 63.426 63.100 0.010 0.000 0.760 96 P CB 0.150 31.858 31.700 0.014 0.000 0.884 97 A N -0.152 122.681 122.820 0.021 0.000 2.409 97 A HA 0.501 4.821 4.320 -0.000 0.000 0.267 97 A C 0.635 178.252 177.584 0.056 0.000 1.127 97 A CA 0.162 52.218 52.037 0.033 0.000 0.795 97 A CB -0.446 18.567 19.000 0.023 0.000 1.061 97 A HN 0.132 nan 8.150 nan 0.000 0.502 107 Y N -1.842 118.477 120.300 0.031 0.000 2.842 107 Y HA 0.241 4.791 4.550 -0.000 0.000 0.466 107 Y C 1.703 177.623 175.900 0.035 0.000 1.263 107 Y CA 3.701 61.824 58.100 0.038 0.000 2.415 107 Y CB -2.322 nan 38.460 nan 0.000 1.215 107 Y HN 2.892 nan 8.280 nan 0.000 0.611 108 E N -0.337 119.879 120.200 0.025 0.000 4.201 108 E HA 0.390 4.740 4.350 -0.000 0.000 0.387 108 E C 0.915 177.523 176.600 0.013 0.000 0.566 108 E CA 2.228 58.637 56.400 0.015 0.000 1.404 108 E CB -2.056 nan 29.700 nan 0.000 1.860 108 E HN 3.359 nan 8.360 nan 0.000 0.379 109 G N -3.618 105.196 108.800 0.023 0.000 2.355 109 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 109 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 109 G C 0.444 175.368 174.900 0.040 0.000 1.507 109 G CA 0.637 45.752 45.100 0.025 0.000 0.823 109 G HN 0.628 nan 8.290 nan 0.000 0.569 110 T N 0.648 115.232 114.554 0.049 0.000 2.777 110 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 110 T C 2.743 177.475 174.700 0.053 0.000 1.040 110 T CA 2.820 64.962 62.100 0.070 0.000 1.141 110 T CB -0.349 68.577 68.868 0.096 0.000 0.868 110 T HN 0.985 nan 8.240 nan 0.000 0.444 111 A N 1.089 123.923 122.820 0.022 0.000 1.898 111 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 111 A C 2.073 179.654 177.584 -0.003 0.000 1.181 111 A CA 1.997 54.024 52.037 -0.016 0.000 0.620 111 A CB -0.757 18.214 19.000 -0.049 0.000 0.819 111 A HN 0.479 nan 8.150 nan 0.000 0.442 112 D N -0.286 120.122 120.400 0.013 0.000 2.218 112 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 112 D C 1.958 178.323 176.300 0.108 0.000 0.976 112 D CA 1.165 55.211 54.000 0.075 0.000 0.853 112 D CB -0.135 40.687 40.800 0.037 0.000 0.939 112 D HN 0.354 nan 8.370 nan 0.000 0.481 113 A N -0.395 122.468 122.820 0.072 0.000 1.940 113 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 113 A C 2.341 179.958 177.584 0.054 0.000 1.176 113 A CA 1.616 53.713 52.037 0.100 0.000 0.631 113 A CB -0.474 18.609 19.000 0.138 0.000 0.814 113 A HN 0.219 nan 8.150 nan 0.000 0.446 114 V N -1.830 118.012 119.914 -0.120 0.000 2.599 114 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 114 V C 2.265 178.243 176.094 -0.193 0.000 1.046 114 V CA 1.433 63.483 62.300 -0.415 0.000 1.065 114 V CB -1.149 30.359 31.823 -0.525 0.000 0.703 114 V HN 0.699 nan 8.190 nan 0.000 0.464 115 Y N 1.581 121.776 120.300 -0.174 0.000 2.097 115 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 115 Y C 2.545 178.391 175.900 -0.090 0.000 1.152 115 Y CA 1.917 59.939 58.100 -0.130 0.000 1.136 115 Y CB -0.215 38.183 38.460 -0.104 0.000 0.975 115 Y HN 0.191 nan 8.280 nan 0.000 0.498 116 Q N 0.169 119.911 119.800 -0.096 0.000 2.500 116 Q HA -0.093 4.247 4.340 -0.000 0.000 0.213 116 Q C 0.231 176.132 176.000 -0.166 0.000 0.974 116 Q CA 0.866 56.564 55.803 -0.176 0.000 0.918 116 Q CB -0.152 28.610 28.738 0.039 0.000 0.980 116 Q HN 0.662 nan 8.270 nan 0.000 0.505 117 N N -0.038 118.581 118.700 -0.135 0.000 2.351 117 N HA 0.183 4.923 4.740 -0.000 0.000 0.254 117 N C 1.032 176.473 175.510 -0.114 0.000 1.241 117 N CA 0.000 53.005 53.050 -0.075 0.000 0.883 117 N CB 0.638 39.162 38.487 0.062 0.000 1.202 117 N HN 0.202 nan 8.380 nan 0.000 0.512 118 I N 1.340 121.786 120.570 -0.206 0.000 2.335 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 118 I C 1.951 177.974 176.117 -0.157 0.000 1.129 118 I CA 1.413 62.599 61.300 -0.190 0.000 1.402 118 I CB -0.025 37.826 38.000 -0.248 0.000 1.069 118 I HN 0.108 nan 8.210 nan 0.000 0.424 119 D N 0.690 120.993 120.400 -0.161 0.000 2.347 119 D HA -0.108 4.532 4.640 -0.000 0.000 0.215 119 D C 1.787 177.992 176.300 -0.159 0.000 0.976 119 D CA 0.848 54.760 54.000 -0.146 0.000 0.884 119 D CB -0.248 40.473 40.800 -0.132 0.000 0.915 119 D HN 0.365 nan 8.370 nan 0.000 0.526 120 I N -0.087 120.396 120.570 -0.145 0.000 2.867 120 I HA 0.029 4.198 4.170 -0.000 0.000 0.265 120 I C 2.329 178.281 176.117 -0.276 0.000 1.162 120 I CA 0.217 61.401 61.300 -0.193 0.000 1.471 120 I CB 0.142 38.101 38.000 -0.069 0.000 1.123 120 I HN -0.125 nan 8.210 nan 0.000 0.440 121 I N 0.412 120.911 120.570 -0.117 0.000 2.277 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 121 I C 2.334 178.407 176.117 -0.072 0.000 1.094 121 I CA 1.317 62.604 61.300 -0.021 0.000 1.393 121 I CB -0.278 37.729 38.000 0.012 0.000 1.078 121 I HN 0.162 nan 8.210 nan 0.000 0.417 122 E N 0.713 120.847 120.200 -0.110 0.000 2.106 122 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 122 E C -0.430 176.115 176.600 -0.092 0.000 0.984 122 E CA 1.021 57.373 56.400 -0.079 0.000 0.806 122 E CB -1.053 28.599 29.700 -0.080 0.000 0.750 122 E HN 0.413 nan 8.360 nan 0.000 0.458 123 P HA -0.200 nan 4.420 nan 0.000 0.216 123 P C 0.794 178.042 177.300 -0.088 0.000 1.154 123 P CA 1.368 64.357 63.100 -0.185 0.000 0.865 123 P CB -0.113 31.386 31.700 -0.336 0.000 0.789 124 Y N -1.157 119.138 120.300 -0.008 0.000 2.395 124 Y HA 0.307 4.857 4.550 -0.000 0.000 0.293 124 Y C 1.641 177.538 175.900 -0.006 0.000 1.123 124 Y CA -0.017 58.081 58.100 -0.002 0.000 1.227 124 Y CB -1.323 37.138 38.460 0.002 0.000 1.012 124 Y HN -0.118 nan 8.280 nan 0.000 0.552 125 A N 0.223 123.118 122.820 0.125 0.000 2.687 125 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 125 A C -2.052 175.559 177.584 0.045 0.000 1.497 125 A CA 0.122 52.194 52.037 0.058 0.000 0.751 125 A CB -2.304 16.715 19.000 0.032 0.000 1.048 125 A HN 0.280 nan 8.150 nan 0.000 0.464 126 P HA 0.458 nan 4.420 nan 0.000 0.268 126 P C 0.781 178.035 177.300 -0.078 0.000 1.205 126 P CA 0.775 63.883 63.100 0.012 0.000 0.771 126 P CB 0.478 32.211 31.700 0.055 0.000 0.858 127 E N 1.829 121.885 120.200 -0.238 0.000 2.274 127 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 127 E C 0.077 176.257 176.600 -0.700 0.000 0.996 127 E CA 1.159 57.246 56.400 -0.522 0.000 0.840 127 E CB -0.550 28.645 29.700 -0.841 0.000 0.772 127 E HN 0.631 nan 8.360 nan 0.000 0.491 131 I N 5.427 126.042 120.570 0.074 0.000 2.371 131 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 131 I C -0.081 176.006 176.117 -0.051 0.000 1.028 131 I CA -0.176 61.190 61.300 0.110 0.000 1.345 131 I CB 1.254 39.433 38.000 0.298 0.000 1.407 131 I HN 0.429 nan 8.210 nan 0.000 0.501 132 L N 4.986 126.190 121.223 -0.031 0.000 2.386 132 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 132 L C 0.222 177.076 176.870 -0.026 0.000 0.993 132 L CA -0.899 53.917 54.840 -0.041 0.000 0.819 132 L CB 2.054 44.107 42.059 -0.010 0.000 1.294 132 L HN 0.643 nan 8.230 nan 0.000 0.414 133 A N 1.131 123.920 122.820 -0.051 0.000 2.401 133 A HA 0.525 4.845 4.320 -0.000 0.000 0.259 133 A C 0.960 178.505 177.584 -0.064 0.000 1.103 133 A CA 0.199 52.169 52.037 -0.112 0.000 0.789 133 A CB 0.642 19.469 19.000 -0.288 0.000 1.035 133 A HN 0.948 nan 8.150 nan 0.000 0.491 134 G N 0.584 109.343 108.800 -0.068 0.000 3.284 134 G HA2 0.173 4.133 3.960 -0.000 0.000 0.236 134 G HA3 0.173 4.133 3.960 -0.000 0.000 0.236 134 G C 0.331 175.218 174.900 -0.022 0.000 1.158 134 G CA 0.708 45.799 45.100 -0.015 0.000 0.774 134 G HN 0.837 nan 8.290 nan 0.000 0.545 135 D N -0.859 119.463 120.400 -0.130 0.000 2.440 135 D HA 0.071 4.711 4.640 -0.000 0.000 0.216 135 D C -0.181 176.109 176.300 -0.017 0.000 1.150 135 D CA -0.356 53.594 54.000 -0.085 0.000 0.832 135 D CB -0.295 40.463 40.800 -0.070 0.000 0.992 135 D HN 0.415 nan 8.370 nan 0.000 0.502 136 H N -0.195 118.896 119.070 0.035 0.000 2.569 136 H HA 0.537 5.093 4.556 -0.000 0.000 0.357 136 H C -0.308 174.966 175.328 -0.090 0.000 1.153 136 H CA -1.006 54.959 56.048 -0.138 0.000 1.193 136 H CB 2.508 32.218 29.762 -0.087 0.000 1.602 136 H HN -0.133 nan 8.280 nan 0.000 0.523 137 I N 3.890 124.282 120.570 -0.297 0.000 2.312 137 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 137 I C -1.129 174.923 176.117 -0.108 0.000 1.008 137 I CA -0.350 60.635 61.300 -0.526 0.000 1.226 137 I CB 0.021 37.417 38.000 -1.008 0.000 1.371 137 I HN 0.540 nan 8.210 nan 0.000 0.468 138 Y N 4.367 124.660 120.300 -0.012 0.000 2.687 138 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 138 Y C -1.702 174.479 175.900 0.468 0.000 1.189 138 Y CA -1.609 56.677 58.100 0.311 0.000 1.097 138 Y CB 0.877 39.545 38.460 0.347 0.000 1.342 138 Y HN 0.321 nan 8.280 nan 0.000 0.461 142 Y N 1.373 121.855 120.300 0.304 0.000 2.680 142 Y HA 0.026 4.576 4.550 -0.000 0.000 0.303 142 Y C 2.129 178.077 175.900 0.080 0.000 1.166 142 Y CA 0.601 58.810 58.100 0.182 0.000 1.344 142 Y CB -0.069 38.488 38.460 0.163 0.000 1.002 142 Y HN 0.417 nan 8.280 nan 0.000 0.537 143 E N -0.315 119.993 120.200 0.180 0.000 2.204 143 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 143 E C 0.182 176.718 176.600 -0.106 0.000 0.989 143 E CA 0.441 56.839 56.400 -0.004 0.000 0.824 143 E CB -0.258 29.393 29.700 -0.083 0.000 0.756 143 E HN 0.427 nan 8.360 nan 0.000 0.477 147 Q N 0.932 120.654 119.800 -0.130 0.000 2.119 147 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 147 Q C 1.761 177.737 176.000 -0.040 0.000 0.972 147 Q CA 1.894 57.646 55.803 -0.085 0.000 0.847 147 Q CB 0.098 28.794 28.738 -0.070 0.000 0.903 147 Q HN 0.509 nan 8.270 nan 0.000 0.433 148 Q N -0.040 119.747 119.800 -0.021 0.000 2.079 148 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 148 Q C 1.918 177.915 176.000 -0.005 0.000 0.974 148 Q CA 1.302 57.112 55.803 0.012 0.000 0.840 148 Q CB -0.016 28.754 28.738 0.053 0.000 0.898 148 Q HN 0.438 nan 8.270 nan 0.000 0.430 149 H N -0.235 118.762 119.070 -0.122 0.000 2.387 149 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 149 H C 1.847 177.129 175.328 -0.077 0.000 1.090 149 H CA 2.040 58.010 56.048 -0.132 0.000 1.332 149 H CB 0.055 29.687 29.762 -0.217 0.000 1.386 149 H HN 0.232 nan 8.280 nan 0.000 0.516 150 V N -1.873 117.991 119.914 -0.083 0.000 2.379 150 V HA -0.068 4.052 4.120 -0.000 0.000 0.243 150 V C 1.812 177.893 176.094 -0.022 0.000 1.035 150 V CA 1.784 64.076 62.300 -0.013 0.000 1.035 150 V CB -0.428 31.422 31.823 0.046 0.000 0.673 150 V HN 0.201 nan 8.190 nan 0.000 0.457 151 D N 1.811 122.196 120.400 -0.025 0.000 2.182 151 D HA -0.136 4.503 4.640 -0.000 0.000 0.201 151 D C 2.354 178.637 176.300 -0.029 0.000 0.986 151 D CA 2.074 56.065 54.000 -0.015 0.000 0.847 151 D CB -0.204 40.593 40.800 -0.005 0.000 0.942 151 D HN 0.751 nan 8.370 nan 0.000 0.467 152 S N -1.265 114.401 115.700 -0.057 0.000 2.548 152 S HA 0.231 4.701 4.470 -0.000 0.000 0.215 152 S C 1.807 176.352 174.600 -0.091 0.000 0.976 152 S CA 0.704 58.866 58.200 -0.064 0.000 0.908 152 S CB 0.299 63.460 63.200 -0.064 0.000 0.781 152 S HN 0.286 nan 8.310 nan 0.000 0.519 153 G N 1.197 109.930 108.800 -0.112 0.000 2.166 153 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 153 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 153 G C 0.364 175.154 174.900 -0.182 0.000 0.986 153 G CA 0.227 45.258 45.100 -0.116 0.000 0.683 153 G HN 1.343 nan 8.290 nan 0.000 0.527 154 A N -0.250 122.407 122.820 -0.271 0.000 2.425 154 A HA 0.510 4.830 4.320 -0.000 0.000 0.242 154 A C 1.288 178.659 177.584 -0.354 0.000 1.077 154 A CA 0.769 52.642 52.037 -0.274 0.000 0.781 154 A CB 0.346 19.214 19.000 -0.220 0.000 1.020 154 A HN 0.241 nan 8.150 nan 0.000 0.494 155 D N -0.216 120.016 120.400 -0.280 0.000 2.162 155 D HA 0.042 4.682 4.640 -0.000 0.000 0.203 155 D C 0.186 176.377 176.300 -0.182 0.000 0.967 155 D CA 1.446 55.154 54.000 -0.487 0.000 0.840 155 D CB 0.344 40.739 40.800 -0.675 0.000 0.972 155 D HN 0.242 nan 8.370 nan 0.000 0.482 156 V N 0.514 120.383 119.914 -0.075 0.000 2.808 156 V HA 0.278 4.398 4.120 -0.000 0.000 0.308 156 V C -1.157 174.905 176.094 -0.054 0.000 1.099 156 V CA -0.381 61.813 62.300 -0.176 0.000 0.920 156 V CB 2.337 33.952 31.823 -0.347 0.000 1.014 156 V HN -0.110 nan 8.190 nan 0.000 0.425 157 T N 7.776 122.299 114.554 -0.052 0.000 2.771 157 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 157 T C -0.418 174.257 174.700 -0.043 0.000 0.982 157 T CA -0.156 61.954 62.100 0.017 0.000 0.978 157 T CB 0.795 69.729 68.868 0.109 0.000 0.930 157 T HN 0.493 nan 8.240 nan 0.000 0.447 158 I N 2.589 123.177 120.570 0.030 0.000 2.382 158 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 158 I C 1.044 177.202 176.117 0.069 0.000 1.002 158 I CA -1.002 60.343 61.300 0.075 0.000 1.135 158 I CB 1.512 39.569 38.000 0.093 0.000 1.288 158 I HN 0.688 nan 8.210 nan 0.000 0.448 159 G N 5.251 114.078 108.800 0.045 0.000 2.365 159 G HA2 0.314 4.274 3.960 -0.000 0.000 0.249 159 G HA3 0.314 4.274 3.960 -0.000 0.000 0.249 159 G C -0.565 174.290 174.900 -0.075 0.000 1.288 159 G CA 0.102 45.232 45.100 0.049 0.000 0.887 159 G HN 0.675 nan 8.290 nan 0.000 0.524 160 C N 2.263 121.499 119.300 -0.106 0.000 2.698 160 C HA 0.511 4.971 4.460 -0.000 0.000 0.309 160 C C 0.124 174.948 174.990 -0.277 0.000 1.186 160 C CA -0.765 58.130 59.018 -0.206 0.000 1.474 160 C CB 1.182 28.842 27.740 -0.133 0.000 2.020 160 C HN 0.675 nan 8.230 nan 0.000 0.474 161 L N 2.139 123.093 121.223 -0.448 0.000 2.312 161 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 161 L C 0.447 177.134 176.870 -0.304 0.000 1.070 161 L CA 0.018 54.595 54.840 -0.438 0.000 0.805 161 L CB 0.758 42.358 42.059 -0.765 0.000 1.174 161 L HN 0.683 nan 8.230 nan 0.000 0.434 162 E N 3.576 123.658 120.200 -0.197 0.000 1.963 162 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 162 E C -0.978 175.591 176.600 -0.052 0.000 1.061 162 E CA -0.478 55.836 56.400 -0.143 0.000 0.847 162 E CB 0.773 30.345 29.700 -0.214 0.000 1.083 162 E HN 0.433 nan 8.360 nan 0.000 0.402 163 V N 1.633 121.569 119.914 0.037 0.000 2.960 163 V HA 0.688 4.808 4.120 -0.000 0.000 0.315 163 V C -2.689 173.566 176.094 0.268 0.000 1.087 163 V CA -3.000 59.390 62.300 0.149 0.000 0.982 163 V CB 1.535 33.335 31.823 -0.038 0.000 1.039 163 V HN 0.442 nan 8.190 nan 0.000 0.437 164 P HA 0.299 nan 4.420 nan 0.000 0.265 164 P C 0.416 177.642 177.300 -0.123 0.000 1.193 164 P CA 0.690 63.636 63.100 -0.257 0.000 0.765 164 P CB 0.168 31.727 31.700 -0.234 0.000 0.823 168 A N 0.481 123.396 122.820 0.159 0.000 2.238 168 A HA 0.275 4.595 4.320 -0.000 0.000 0.208 168 A C 2.220 179.934 177.584 0.216 0.000 1.177 168 A CA 1.875 54.052 52.037 0.233 0.000 0.804 168 A CB -0.672 18.369 19.000 0.069 0.000 0.823 168 A HN 0.345 nan 8.150 nan 0.000 0.482 169 T N -0.142 114.485 114.554 0.120 0.000 2.915 169 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 169 T C 1.448 176.166 174.700 0.030 0.000 1.071 169 T CA 1.491 63.624 62.100 0.055 0.000 1.132 169 T CB -0.131 68.750 68.868 0.022 0.000 0.878 169 T HN 0.508 nan 8.240 nan 0.000 0.479 170 G N 0.063 108.854 108.800 -0.015 0.000 3.949 170 G HA2 0.504 4.463 3.960 -0.000 0.000 0.295 170 G HA3 0.504 4.463 3.960 -0.000 0.000 0.295 170 G C -0.439 174.270 174.900 -0.319 0.000 1.286 170 G CA -0.340 44.663 45.100 -0.162 0.000 1.171 170 G HN 0.368 nan 8.290 nan 0.000 0.586 171 F N -0.802 119.162 119.950 0.023 0.000 2.619 171 F HA 0.496 5.023 4.527 0.000 0.000 0.308 171 F C 0.688 176.526 175.800 0.063 0.000 1.097 171 F CA -1.206 56.815 58.000 0.035 0.000 0.953 171 F CB 2.000 40.992 39.000 -0.012 0.000 1.287 171 F HN 0.119 nan 8.300 nan 0.000 0.446 172 G N 2.099 111.131 108.800 0.387 0.000 2.343 172 G HA2 0.458 4.418 3.960 -0.000 0.000 0.254 172 G HA3 0.458 4.418 3.960 -0.000 0.000 0.254 172 G C -0.624 174.501 174.900 0.376 0.000 1.277 172 G CA -0.059 45.307 45.100 0.444 0.000 0.909 172 G HN 0.425 nan 8.290 nan 0.000 0.502 176 V N 3.521 123.617 119.914 0.304 0.000 3.284 176 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 176 V C 0.382 176.508 176.094 0.054 0.000 1.190 176 V CA -0.410 61.954 62.300 0.106 0.000 1.038 176 V CB 1.768 33.640 31.823 0.082 0.000 1.198 176 V HN 0.900 nan 8.190 nan 0.000 0.465 177 N N -1.669 117.038 118.700 0.011 0.000 3.184 177 N HA 0.594 5.334 4.740 -0.000 0.000 0.353 177 N C 0.816 176.335 175.510 0.015 0.000 1.441 177 N CA 0.514 53.564 53.050 -0.001 0.000 0.723 177 N CB 1.181 39.648 38.487 -0.032 0.000 1.547 177 N HN 0.713 nan 8.380 nan 0.000 0.624 178 E N -0.806 119.398 120.200 0.007 0.000 2.077 178 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 178 E C 1.699 178.301 176.600 0.003 0.000 0.989 178 E CA 2.276 58.681 56.400 0.007 0.000 0.800 178 E CB -1.096 28.607 29.700 0.004 0.000 0.746 178 E HN 0.757 nan 8.360 nan 0.000 0.452 179 K N 0.379 120.778 120.400 -0.000 0.000 2.576 179 K HA 0.328 4.648 4.320 -0.000 0.000 0.209 179 K C 0.654 177.253 176.600 -0.000 0.000 1.049 179 K CA 0.533 56.819 56.287 -0.002 0.000 1.140 179 K CB -0.539 31.959 32.500 -0.004 0.000 0.871 179 K HN 0.312 nan 8.250 nan 0.000 0.479 180 D N 0.127 120.528 120.400 0.003 0.000 3.006 180 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 180 D C -0.638 175.667 176.300 0.009 0.000 1.075 180 D CA 1.110 55.114 54.000 0.006 0.000 1.000 180 D CB -0.917 39.884 40.800 0.002 0.000 1.097 180 D HN 0.869 nan 8.370 nan 0.000 0.426 181 E N 0.416 120.617 120.200 0.002 0.000 2.383 181 E HA 0.360 4.709 4.350 -0.000 0.000 0.264 181 E C 0.670 177.270 176.600 0.001 0.000 1.050 181 E CA 0.033 56.431 56.400 -0.002 0.000 0.896 181 E CB 1.090 30.783 29.700 -0.011 0.000 0.982 181 E HN 0.279 nan 8.360 nan 0.000 0.424 182 I N 3.438 124.012 120.570 0.006 0.000 2.321 182 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 182 I C 1.244 177.365 176.117 0.008 0.000 0.998 182 I CA -0.156 61.157 61.300 0.021 0.000 1.227 182 I CB 0.837 38.861 38.000 0.040 0.000 1.368 182 I HN 0.589 nan 8.210 nan 0.000 0.466 183 I N 0.876 121.432 120.570 -0.022 0.000 3.854 183 I HA 0.442 4.612 4.170 -0.000 0.000 0.312 183 I C -0.072 176.042 176.117 -0.005 0.000 1.273 183 I CA 0.473 61.741 61.300 -0.052 0.000 1.298 183 I CB 0.492 38.397 38.000 -0.157 0.000 1.071 183 I HN 0.497 nan 8.210 nan 0.000 0.428 184 D N 0.100 120.539 120.400 0.065 0.000 2.710 184 D HA 0.496 5.136 4.640 -0.000 0.000 0.276 184 D C -1.888 174.559 176.300 0.245 0.000 1.267 184 D CA -0.417 53.664 54.000 0.135 0.000 0.772 184 D CB 2.361 43.227 40.800 0.109 0.000 1.299 184 D HN 0.082 nan 8.370 nan 0.000 0.421 185 F N 1.641 121.630 119.950 0.066 0.000 2.588 185 F HA 0.653 5.180 4.527 -0.000 0.000 0.318 185 F C -2.136 173.701 175.800 0.060 0.000 1.155 185 F CA -0.600 57.441 58.000 0.067 0.000 0.967 185 F CB 0.799 39.834 39.000 0.058 0.000 1.236 185 F HN 0.210 nan 8.300 nan 0.000 0.455 186 I N 4.212 124.399 120.570 -0.639 0.000 2.433 186 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 186 I C 0.111 175.800 176.117 -0.713 0.000 1.001 186 I CA -0.602 60.322 61.300 -0.627 0.000 1.119 186 I CB 1.618 39.476 38.000 -0.238 0.000 1.289 186 I HN 0.782 nan 8.210 nan 0.000 0.438 187 E N 5.333 125.173 120.200 -0.600 0.000 2.180 187 E HA 0.353 4.703 4.350 -0.000 0.000 0.283 187 E C 0.156 176.691 176.600 -0.109 0.000 1.061 187 E CA -0.819 55.427 56.400 -0.256 0.000 0.861 187 E CB 0.102 29.732 29.700 -0.117 0.000 1.056 187 E HN 0.627 nan 8.360 nan 0.000 0.407 188 K N 1.264 121.644 120.400 -0.033 0.000 3.419 188 K HA -0.107 4.213 4.320 -0.000 0.000 0.272 188 K C -2.271 174.312 176.600 -0.028 0.000 0.973 188 K CA 0.572 56.853 56.287 -0.011 0.000 0.749 188 K CB -1.360 31.134 32.500 -0.010 0.000 1.403 188 K HN 0.615 nan 8.250 nan 0.000 0.456 189 P HA 0.026 nan 4.420 nan 0.000 0.276 189 P C 0.709 177.994 177.300 -0.025 0.000 1.235 189 P CA 0.279 63.354 63.100 -0.040 0.000 0.772 189 P CB 1.542 33.213 31.700 -0.049 0.000 0.871 190 A N 3.284 126.088 122.820 -0.027 0.000 1.883 190 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 190 A C 0.985 178.555 177.584 -0.024 0.000 1.186 190 A CA 1.699 53.723 52.037 -0.021 0.000 0.624 190 A CB -0.802 18.186 19.000 -0.021 0.000 0.822 190 A HN 0.550 nan 8.150 nan 0.000 0.444 191 D N -0.632 119.750 120.400 -0.031 0.000 2.432 191 D HA 0.449 5.089 4.640 -0.000 0.000 0.265 191 D C -2.933 173.337 176.300 -0.051 0.000 1.160 191 D CA -2.140 51.837 54.000 -0.038 0.000 0.911 191 D CB 0.677 41.454 40.800 -0.037 0.000 1.052 191 D HN 0.009 nan 8.370 nan 0.000 0.508 192 P HA 0.150 nan 4.420 nan 0.000 0.262 192 P C -2.430 174.806 177.300 -0.105 0.000 1.199 192 P CA -0.823 62.240 63.100 -0.060 0.000 0.763 192 P CB 0.064 31.744 31.700 -0.033 0.000 0.790 193 P HA 0.048 nan 4.420 nan 0.000 0.262 193 P C 0.600 177.751 177.300 -0.249 0.000 1.182 193 P CA 0.530 63.430 63.100 -0.332 0.000 0.761 193 P CB 0.474 31.785 31.700 -0.649 0.000 0.795 194 G N 2.676 111.357 108.800 -0.198 0.000 2.502 194 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 194 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 194 G C -0.361 174.511 174.900 -0.047 0.000 1.190 194 G CA -0.884 44.165 45.100 -0.086 0.000 0.933 194 G HN 0.424 nan 8.290 nan 0.000 0.503 195 I N 1.439 122.023 120.570 0.023 0.000 2.496 195 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 195 I C -1.871 174.280 176.117 0.056 0.000 1.080 195 I CA -1.511 59.820 61.300 0.052 0.000 1.404 195 I CB 1.544 39.575 38.000 0.052 0.000 1.403 195 I HN 0.169 nan 8.210 nan 0.000 0.539 196 P HA -0.001 nan 4.420 nan 0.000 0.257 196 P C 0.747 178.071 177.300 0.040 0.000 1.189 196 P CA 0.772 63.909 63.100 0.061 0.000 0.780 196 P CB 0.283 32.023 31.700 0.066 0.000 0.772 197 G N 3.128 111.949 108.800 0.036 0.000 2.176 197 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 197 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 197 G C 0.359 175.282 174.900 0.038 0.000 0.979 197 G CA 0.072 45.190 45.100 0.030 0.000 0.641 197 G HN 0.662 nan 8.290 nan 0.000 0.530 198 N N 0.050 118.783 118.700 0.055 0.000 2.620 198 N HA 0.122 4.862 4.740 -0.000 0.000 0.277 198 N C -0.139 175.448 175.510 0.128 0.000 1.726 198 N CA -0.354 52.755 53.050 0.097 0.000 0.840 198 N CB 0.348 38.880 38.487 0.076 0.000 1.379 198 N HN 0.323 nan 8.380 nan 0.000 0.506 199 E N -0.581 119.660 120.200 0.070 0.000 2.409 199 E HA 0.138 4.488 4.350 -0.000 0.000 0.257 199 E C 1.116 177.714 176.600 -0.004 0.000 1.150 199 E CA 0.819 57.236 56.400 0.027 0.000 0.942 199 E CB 0.813 30.512 29.700 -0.001 0.000 0.979 199 E HN 0.550 nan 8.360 nan 0.000 0.447 200 G N 0.768 109.524 108.800 -0.072 0.000 2.189 200 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 200 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 200 G C -0.039 174.619 174.900 -0.404 0.000 0.975 200 G CA 0.337 45.313 45.100 -0.205 0.000 0.644 200 G HN 0.343 nan 8.290 nan 0.000 0.537 201 F N 1.031 120.957 119.950 -0.039 0.000 2.495 201 F HA 0.743 5.270 4.527 0.000 0.000 0.327 201 F C 0.475 176.238 175.800 -0.062 0.000 1.103 201 F CA -0.235 57.735 58.000 -0.050 0.000 0.949 201 F CB 2.215 41.184 39.000 -0.051 0.000 1.142 201 F HN 0.306 nan 8.300 nan 0.000 0.457 202 A N 2.787 125.670 122.820 0.105 0.000 2.354 202 A HA 0.826 5.146 4.320 -0.000 0.000 0.321 202 A C -1.719 175.853 177.584 -0.019 0.000 1.125 202 A CA -0.678 51.371 52.037 0.020 0.000 0.799 202 A CB 1.285 20.274 19.000 -0.018 0.000 1.293 202 A HN 0.599 nan 8.150 nan 0.000 0.452 203 L N 1.739 122.938 121.223 -0.040 0.000 2.272 203 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 203 L C 0.578 177.377 176.870 -0.117 0.000 1.045 203 L CA 0.059 54.847 54.840 -0.086 0.000 0.842 203 L CB 0.388 42.424 42.059 -0.038 0.000 1.224 203 L HN 0.815 nan 8.230 nan 0.000 0.430 204 A N 2.726 125.380 122.820 -0.276 0.000 2.295 204 A HA 0.725 5.045 4.320 -0.000 0.000 0.318 204 A C 0.318 177.696 177.584 -0.344 0.000 1.134 204 A CA -0.295 51.517 52.037 -0.375 0.000 0.827 204 A CB 1.009 19.435 19.000 -0.956 0.000 1.136 204 A HN 0.606 nan 8.150 nan 0.000 0.493 208 I N 1.665 121.863 120.570 -0.621 0.000 2.354 208 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 208 I C -1.041 174.823 176.117 -0.421 0.000 1.007 208 I CA -1.051 59.984 61.300 -0.443 0.000 1.167 208 I CB 1.177 39.104 38.000 -0.121 0.000 1.320 208 I HN 0.034 nan 8.210 nan 0.000 0.458 209 Y N 5.262 125.521 120.300 -0.069 0.000 2.326 209 Y HA 0.443 4.993 4.550 -0.000 0.000 0.329 209 Y C -0.056 175.645 175.900 -0.332 0.000 0.973 209 Y CA -1.236 56.722 58.100 -0.236 0.000 1.162 209 Y CB 1.267 39.634 38.460 -0.155 0.000 1.147 209 Y HN 0.136 nan 8.280 nan 0.000 0.456 210 V N 5.104 124.805 119.914 -0.356 0.000 2.498 210 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 210 V C -0.394 175.157 176.094 -0.905 0.000 1.048 210 V CA -0.468 61.536 62.300 -0.492 0.000 0.967 210 V CB 0.184 31.678 31.823 -0.548 0.000 0.988 210 V HN 0.539 nan 8.190 nan 0.000 0.473 211 F N 1.399 121.148 119.950 -0.336 0.000 2.631 211 F HA 0.544 5.071 4.527 -0.000 0.000 0.328 211 F C 0.223 175.980 175.800 -0.072 0.000 1.067 211 F CA -1.040 56.854 58.000 -0.177 0.000 0.969 211 F CB 1.134 40.196 39.000 0.104 0.000 1.332 211 F HN 0.404 nan 8.300 nan 0.000 0.490 212 H N -0.289 119.075 119.070 0.490 0.000 2.683 212 H HA 0.185 4.741 4.556 -0.000 0.000 0.339 212 H C 0.863 176.387 175.328 0.327 0.000 1.081 212 H CA 0.487 56.781 56.048 0.411 0.000 1.432 212 H CB 1.174 31.148 29.762 0.355 0.000 1.462 212 H HN 0.594 nan 8.280 nan 0.000 0.557 213 T N 2.799 117.524 114.554 0.284 0.000 2.777 213 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 213 T C 2.523 177.305 174.700 0.137 0.000 1.040 213 T CA 1.752 63.946 62.100 0.157 0.000 1.141 213 T CB -0.185 68.726 68.868 0.072 0.000 0.868 213 T HN 0.715 nan 8.240 nan 0.000 0.444 214 K N 1.433 121.929 120.400 0.160 0.000 2.001 214 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 214 K C 1.875 178.551 176.600 0.126 0.000 1.050 214 K CA 2.033 58.386 56.287 0.110 0.000 0.934 214 K CB -1.711 30.850 32.500 0.102 0.000 0.718 214 K HN 0.427 nan 8.250 nan 0.000 0.443 215 F N 0.641 120.648 119.950 0.095 0.000 2.063 215 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 215 F C 1.422 177.225 175.800 0.005 0.000 1.109 215 F CA 1.299 59.354 58.000 0.092 0.000 1.212 215 F CB -0.116 39.012 39.000 0.214 0.000 0.973 215 F HN 0.277 nan 8.300 nan 0.000 0.480 219 A N 1.089 123.666 122.820 -0.406 0.000 1.986 219 A HA 0.252 4.572 4.320 -0.000 0.000 0.220 219 A C 2.631 180.087 177.584 -0.213 0.000 1.171 219 A CA 3.908 55.744 52.037 -0.335 0.000 0.640 219 A CB -0.981 nan 19.000 nan 0.000 0.811 219 A HN 1.540 nan 8.150 nan 0.000 0.451 220 V N -1.981 117.824 119.914 -0.180 0.000 2.599 220 V HA 0.316 4.436 4.120 -0.000 0.000 0.245 220 V C 2.271 178.344 176.094 -0.036 0.000 1.046 220 V CA 1.850 64.088 62.300 -0.102 0.000 1.065 220 V CB -1.040 30.749 31.823 -0.057 0.000 0.703 220 V HN 0.569 nan 8.190 nan 0.000 0.464 221 R N 0.564 121.060 120.500 -0.007 0.000 3.863 221 R HA 0.711 5.051 4.340 -0.000 0.000 0.304 221 R C 0.577 176.846 176.300 -0.052 0.000 1.485 221 R CA 0.561 56.679 56.100 0.030 0.000 1.355 221 R CB -1.048 nan 30.300 nan 0.000 1.457 221 R HN 1.362 nan 8.270 nan 0.000 0.669 222 R N -0.945 119.499 120.500 -0.093 0.000 2.418 222 R HA 0.503 4.843 4.340 -0.000 0.000 0.218 222 R C 0.205 176.442 176.300 -0.104 0.000 1.151 222 R CA 1.219 57.260 56.100 -0.100 0.000 1.221 222 R CB -1.572 nan 30.300 nan 0.000 1.366 222 R HN 1.378 nan 8.270 nan 0.000 0.767 223 D N -2.051 118.283 120.400 -0.110 0.000 4.434 223 D HA 0.318 4.958 4.640 -0.000 0.000 0.101 223 D C 1.237 177.446 176.300 -0.151 0.000 0.396 223 D CA 1.143 55.075 54.000 -0.112 0.000 0.575 223 D CB -1.591 nan 40.800 nan 0.000 1.640 223 D HN 1.571 nan 8.370 nan 0.000 0.021 224 A N 0.850 123.542 122.820 -0.215 0.000 2.213 224 A HA 0.680 5.000 4.320 -0.000 0.000 0.192 224 A C 2.174 179.574 177.584 -0.307 0.000 1.296 224 A CA 2.273 54.094 52.037 -0.359 0.000 0.703 224 A CB -1.068 nan 19.000 nan 0.000 0.941 224 A HN 1.956 nan 8.150 nan 0.000 0.517 237 I N -0.200 120.368 120.570 -0.002 0.000 2.739 237 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 237 I C -0.750 175.353 176.117 -0.024 0.000 1.582 237 I CA -0.863 60.435 61.300 -0.002 0.000 1.035 237 I CB 1.495 nan 38.000 nan 0.000 1.432 237 I HN 1.028 nan 8.210 nan 0.000 0.444 238 I N 3.527 124.059 120.570 -0.063 0.000 2.664 238 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 238 I C -1.607 174.439 176.117 -0.117 0.000 1.120 238 I CA -1.424 59.838 61.300 -0.063 0.000 1.503 238 I CB -0.820 37.150 38.000 -0.049 0.000 1.506 238 I HN 0.636 nan 8.210 nan 0.000 0.621 239 P HA 0.133 nan 4.420 nan 0.000 0.274 239 P C 1.773 179.097 177.300 0.041 0.000 1.352 239 P CA 0.148 63.229 63.100 -0.033 0.000 0.947 239 P CB -0.193 31.527 31.700 0.032 0.000 1.437 240 Y N 0.866 121.188 120.300 0.037 0.000 2.256 240 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 240 Y C 2.152 178.091 175.900 0.065 0.000 1.155 240 Y CA 1.498 59.626 58.100 0.046 0.000 1.203 240 Y CB -1.540 36.938 38.460 0.029 0.000 0.980 240 Y HN -0.061 nan 8.280 nan 0.000 0.530 241 I N -0.389 120.231 120.570 0.084 0.000 2.226 241 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 241 I C 2.386 178.548 176.117 0.075 0.000 1.100 241 I CA 1.453 62.826 61.300 0.122 0.000 1.374 241 I CB -0.501 37.606 38.000 0.179 0.000 1.057 241 I HN 0.353 nan 8.210 nan 0.000 0.413 242 V N 0.762 120.706 119.914 0.051 0.000 2.231 242 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 242 V C 2.445 178.567 176.094 0.047 0.000 1.054 242 V CA 2.429 64.756 62.300 0.046 0.000 1.015 242 V CB -0.775 31.088 31.823 0.067 0.000 0.638 242 V HN 0.540 nan 8.190 nan 0.000 0.444 243 E N -0.040 120.192 120.200 0.053 0.000 2.005 243 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 243 E C 2.182 178.807 176.600 0.040 0.000 0.987 243 E CA 1.369 57.796 56.400 0.044 0.000 0.814 243 E CB -0.306 29.422 29.700 0.046 0.000 0.772 243 E HN 0.787 nan 8.360 nan 0.000 0.453 244 H N -0.504 118.594 119.070 0.047 0.000 2.563 244 H HA 0.241 4.797 4.556 -0.000 0.000 0.272 244 H C 0.875 176.242 175.328 0.066 0.000 1.005 244 H CA 0.903 56.980 56.048 0.049 0.000 1.171 244 H CB -0.020 29.770 29.762 0.046 0.000 1.351 244 H HN 0.376 nan 8.280 nan 0.000 0.602 245 G N -1.472 107.370 108.800 0.071 0.000 3.003 245 G HA2 0.437 4.397 3.960 -0.000 0.000 0.243 245 G HA3 0.437 4.397 3.960 -0.000 0.000 0.243 245 G C -1.012 173.915 174.900 0.045 0.000 1.176 245 G CA -0.234 44.916 45.100 0.084 0.000 0.812 245 G HN 0.362 nan 8.290 nan 0.000 0.584 246 K N 0.267 120.683 120.400 0.027 0.000 2.579 246 K HA 0.649 4.969 4.320 -0.000 0.000 0.225 246 K C -0.586 175.995 176.600 -0.032 0.000 0.992 246 K CA -0.482 55.797 56.287 -0.013 0.000 1.018 246 K CB 0.824 33.301 32.500 -0.038 0.000 1.249 246 K HN 0.647 nan 8.250 nan 0.000 0.489 247 A N 3.205 126.017 122.820 -0.014 0.000 2.292 247 A HA 0.630 4.950 4.320 -0.000 0.000 0.319 247 A C -0.644 176.931 177.584 -0.014 0.000 1.206 247 A CA -0.578 51.446 52.037 -0.021 0.000 0.835 247 A CB 1.007 19.998 19.000 -0.014 0.000 1.164 247 A HN 0.399 nan 8.150 nan 0.000 0.505 248 V N 0.714 120.621 119.914 -0.012 0.000 3.019 248 V HA 0.822 4.942 4.120 -0.000 0.000 0.317 248 V C 0.467 176.577 176.094 0.028 0.000 1.094 248 V CA -0.500 61.803 62.300 0.006 0.000 1.000 248 V CB 1.837 33.662 31.823 0.002 0.000 1.060 248 V HN 1.204 nan 8.190 nan 0.000 0.443 249 A N 0.866 123.709 122.820 0.037 0.000 2.330 249 A HA 0.670 4.990 4.320 -0.000 0.000 0.327 249 A C -0.694 176.939 177.584 0.081 0.000 1.155 249 A CA -0.450 51.614 52.037 0.045 0.000 0.803 249 A CB 0.607 19.618 19.000 0.017 0.000 1.208 249 A HN 0.959 nan 8.150 nan 0.000 0.477 250 H N 2.855 121.924 119.070 -0.002 0.000 2.469 250 H HA 0.399 4.954 4.556 -0.000 0.000 0.342 250 H C -0.632 174.695 175.328 -0.002 0.000 1.115 250 H CA -0.650 55.403 56.048 0.008 0.000 1.204 250 H CB 0.880 30.663 29.762 0.035 0.000 1.492 250 H HN 0.675 nan 8.280 nan 0.000 0.499 251 R N 4.115 124.239 120.500 -0.628 0.000 2.312 251 R HA -0.001 4.339 4.340 -0.000 0.000 0.311 251 R C 0.715 176.770 176.300 -0.409 0.000 1.004 251 R CA -0.509 55.352 56.100 -0.398 0.000 0.902 251 R CB 0.902 31.024 30.300 -0.296 0.000 1.073 251 R HN 0.550 nan 8.270 nan 0.000 0.457 252 F N 3.220 122.974 119.950 -0.328 0.000 2.120 252 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 252 F C 1.980 177.651 175.800 -0.214 0.000 1.095 252 F CA 1.981 59.851 58.000 -0.217 0.000 1.249 252 F CB -0.287 38.579 39.000 -0.223 0.000 0.995 252 F HN 0.686 nan 8.300 nan 0.000 0.480 253 A N -0.476 122.167 122.820 -0.296 0.000 2.070 253 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 253 A C 1.876 179.243 177.584 -0.361 0.000 1.159 253 A CA 1.761 53.571 52.037 -0.378 0.000 0.656 253 A CB -0.783 18.049 19.000 -0.280 0.000 0.800 253 A HN 0.429 nan 8.150 nan 0.000 0.453 254 D N -0.462 119.727 120.400 -0.353 0.000 2.277 254 D HA -0.038 4.601 4.640 -0.000 0.000 0.208 254 D C 1.605 177.672 176.300 -0.388 0.000 0.962 254 D CA 1.510 55.316 54.000 -0.324 0.000 0.865 254 D CB 0.086 40.728 40.800 -0.263 0.000 0.939 254 D HN 0.598 nan 8.370 nan 0.000 0.510 255 S N -0.613 114.921 115.700 -0.276 0.000 2.960 255 S HA 0.070 4.540 4.470 -0.000 0.000 0.256 255 S C 0.838 175.281 174.600 -0.261 0.000 1.017 255 S CA -0.683 57.356 58.200 -0.268 0.000 1.144 255 S CB -1.032 62.290 63.200 0.203 0.000 1.109 255 S HN 0.299 nan 8.310 nan 0.000 0.638 256 C N 1.743 120.778 119.300 -0.442 0.000 2.702 256 C HA 0.685 5.145 4.460 -0.000 0.000 0.411 256 C C 0.499 175.220 174.990 -0.449 0.000 1.286 256 C CA -0.582 58.081 59.018 -0.592 0.000 1.979 256 C CB -0.601 26.533 27.740 -1.009 0.000 2.728 256 C HN 0.361 nan 8.230 nan 0.000 0.652 257 V N 4.592 124.248 119.914 -0.431 0.000 2.435 257 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 257 V C 0.310 176.244 176.094 -0.267 0.000 1.030 257 V CA -0.191 61.821 62.300 -0.481 0.000 0.881 257 V CB 1.220 32.463 31.823 -0.966 0.000 0.983 257 V HN 0.982 nan 8.190 nan 0.000 0.445 258 R N 2.690 123.073 120.500 -0.195 0.000 2.561 258 R HA 0.571 4.910 4.340 -0.000 0.000 0.297 258 R C 0.024 176.297 176.300 -0.046 0.000 0.969 258 R CA -0.189 55.852 56.100 -0.099 0.000 0.879 258 R CB 1.904 32.130 30.300 -0.123 0.000 1.178 258 R HN 0.880 nan 8.270 nan 0.000 0.445 259 S N 1.628 117.341 115.700 0.020 0.000 2.645 259 S HA 0.096 4.566 4.470 -0.000 0.000 0.266 259 S C 0.382 174.954 174.600 -0.046 0.000 1.258 259 S CA -0.428 57.801 58.200 0.048 0.000 0.990 259 S CB 1.047 64.354 63.200 0.177 0.000 0.967 259 S HN 0.643 nan 8.310 nan 0.000 0.556 260 D N 0.426 120.709 120.400 -0.196 0.000 2.310 260 D HA 0.026 4.666 4.640 -0.000 0.000 0.212 260 D C 0.683 176.679 176.300 -0.506 0.000 0.965 260 D CA 1.034 54.779 54.000 -0.426 0.000 0.879 260 D CB -0.278 40.124 40.800 -0.663 0.000 0.921 260 D HN 0.625 nan 8.370 nan 0.000 0.510 261 F N 0.849 120.829 119.950 0.049 0.000 2.693 261 F HA 0.235 4.762 4.527 -0.000 0.000 0.303 261 F C 0.529 176.377 175.800 0.081 0.000 1.097 261 F CA -0.152 57.884 58.000 0.060 0.000 1.330 261 F CB 0.138 39.172 39.000 0.058 0.000 1.067 261 F HN -0.294 nan 8.300 nan 0.000 0.565 262 E N -0.343 119.956 120.200 0.165 0.000 2.113 262 E HA 0.134 4.484 4.350 -0.000 0.000 0.273 262 E C 0.310 176.967 176.600 0.094 0.000 0.924 262 E CA -0.304 56.181 56.400 0.142 0.000 0.764 262 E CB 0.591 30.347 29.700 0.093 0.000 1.104 262 E HN 0.418 nan 8.360 nan 0.000 0.406 263 H N 2.304 121.422 119.070 0.079 0.000 2.524 263 H HA 0.028 4.584 4.556 -0.000 0.000 0.282 263 H C 0.148 175.500 175.328 0.039 0.000 1.016 263 H CA 0.579 56.656 56.048 0.049 0.000 1.270 263 H CB 0.317 30.114 29.762 0.057 0.000 1.394 263 H HN 0.519 nan 8.280 nan 0.000 0.568 264 E N -0.513 119.422 120.200 -0.442 0.000 2.430 264 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 264 E C -3.109 173.398 176.600 -0.156 0.000 1.003 264 E CA -2.844 53.368 56.400 -0.312 0.000 0.801 264 E CB 1.363 30.815 29.700 -0.412 0.000 1.313 264 E HN -0.056 nan 8.360 nan 0.000 0.459 265 P HA -0.058 nan 4.420 nan 0.000 0.260 265 P C -1.531 175.878 177.300 0.181 0.000 1.185 265 P CA 0.434 63.483 63.100 -0.085 0.000 0.763 265 P CB -0.245 31.282 31.700 -0.288 0.000 0.776 266 Y N 4.207 124.612 120.300 0.175 0.000 2.327 266 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 266 Y C -0.744 175.440 175.900 0.474 0.000 1.035 266 Y CA -0.203 58.049 58.100 0.253 0.000 1.165 266 Y CB 0.688 39.246 38.460 0.163 0.000 1.181 266 Y HN 0.452 nan 8.280 nan 0.000 0.494 267 W N 8.414 129.580 121.300 -0.222 0.000 3.259 267 W HA 0.635 5.295 4.660 -0.000 0.000 0.331 267 W C -1.946 174.302 176.519 -0.451 0.000 1.144 267 W CA -0.772 56.439 57.345 -0.223 0.000 1.227 267 W CB 1.133 30.415 29.460 -0.298 0.000 1.371 267 W HN 0.389 nan 8.180 nan 0.000 0.491 268 R N 3.710 123.551 120.500 -1.098 0.000 2.651 268 R HA 0.164 4.504 4.340 -0.000 0.000 0.278 268 R C -0.304 175.209 176.300 -1.311 0.000 1.010 268 R CA -0.643 54.843 56.100 -1.024 0.000 0.896 268 R CB 1.972 31.886 30.300 -0.644 0.000 1.211 268 R HN 0.702 nan 8.270 nan 0.000 0.456 269 D N 0.756 120.554 120.400 -1.002 0.000 2.355 269 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 269 D C 0.476 176.643 176.300 -0.221 0.000 1.010 269 D CA 0.587 54.212 54.000 -0.625 0.000 0.875 269 D CB 0.476 41.074 40.800 -0.337 0.000 0.966 269 D HN 0.380 nan 8.370 nan 0.000 0.512 270 V N -0.957 118.858 119.914 -0.165 0.000 5.342 270 V HA -0.240 3.880 4.120 -0.000 0.000 0.236 270 V C 1.285 177.421 176.094 0.072 0.000 0.696 270 V CA 0.904 63.226 62.300 0.037 0.000 0.609 270 V CB -2.588 29.342 31.823 0.177 0.000 0.315 270 V HN 0.210 nan 8.190 nan 0.000 0.632 271 G N 1.074 109.892 108.800 0.030 0.000 2.572 271 G HA2 0.319 4.279 3.960 -0.000 0.000 0.216 271 G HA3 0.319 4.279 3.960 -0.000 0.000 0.216 271 G C 0.615 175.542 174.900 0.046 0.000 1.133 271 G CA 0.901 46.019 45.100 0.030 0.000 0.791 271 G HN 1.388 nan 8.290 nan 0.000 0.538 272 T N -2.951 111.650 114.554 0.078 0.000 2.907 272 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 272 T C 1.270 176.061 174.700 0.152 0.000 1.066 272 T CA -0.789 61.363 62.100 0.087 0.000 1.012 272 T CB 1.775 70.686 68.868 0.072 0.000 1.184 272 T HN -0.128 nan 8.240 nan 0.000 0.522 273 I N 0.479 121.129 120.570 0.134 0.000 2.208 273 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 273 I C 2.098 178.376 176.117 0.268 0.000 1.097 273 I CA 1.400 62.816 61.300 0.193 0.000 1.363 273 I CB -0.331 37.739 38.000 0.117 0.000 1.051 273 I HN 0.676 nan 8.210 nan 0.000 0.413 274 D N 1.098 121.610 120.400 0.187 0.000 2.092 274 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 274 D C 2.261 178.748 176.300 0.310 0.000 0.994 274 D CA 1.821 55.950 54.000 0.215 0.000 0.828 274 D CB -0.198 40.681 40.800 0.130 0.000 0.963 274 D HN 0.343 nan 8.370 nan 0.000 0.450 275 A N -0.443 122.518 122.820 0.235 0.000 1.969 275 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 275 A C 2.190 179.924 177.584 0.251 0.000 1.169 275 A CA 1.234 53.394 52.037 0.204 0.000 0.635 275 A CB -0.931 18.143 19.000 0.124 0.000 0.810 275 A HN 0.406 nan 8.150 nan 0.000 0.445 276 Y N -1.638 118.778 120.300 0.192 0.000 2.184 276 Y HA -0.170 4.379 4.550 -0.000 0.000 0.290 276 Y C 2.174 178.242 175.900 0.281 0.000 1.129 276 Y CA 1.892 60.127 58.100 0.225 0.000 1.144 276 Y CB -0.441 38.139 38.460 0.200 0.000 0.995 276 Y HN 0.494 nan 8.280 nan 0.000 0.513 277 W N 1.530 122.915 121.300 0.142 0.000 2.335 277 W HA -0.272 4.388 4.660 0.001 0.000 0.311 277 W C 2.447 178.970 176.519 0.007 0.000 1.213 277 W CA 2.511 59.886 57.345 0.050 0.000 1.274 277 W CB -0.544 28.980 29.460 0.106 0.000 1.148 277 W HN 0.231 nan 8.180 nan 0.000 0.498 278 Q N 0.573 120.478 119.800 0.176 0.000 2.046 278 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 278 Q C 2.320 178.251 176.000 -0.114 0.000 0.975 278 Q CA 2.602 58.388 55.803 -0.030 0.000 0.836 278 Q CB -0.927 27.952 28.738 0.234 0.000 0.896 278 Q HN 0.259 nan 8.270 nan 0.000 0.428 279 A N 0.584 123.418 122.820 0.023 0.000 1.940 279 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 279 A C 1.942 179.556 177.584 0.049 0.000 1.176 279 A CA 1.758 53.880 52.037 0.141 0.000 0.631 279 A CB -0.716 18.449 19.000 0.274 0.000 0.814 279 A HN 0.476 nan 8.150 nan 0.000 0.446 280 N N -0.298 118.294 118.700 -0.180 0.000 2.135 280 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 280 N C 1.527 176.811 175.510 -0.376 0.000 1.027 280 N CA 1.208 54.028 53.050 -0.384 0.000 0.849 280 N CB -0.246 37.971 38.487 -0.451 0.000 1.002 280 N HN 0.292 nan 8.380 nan 0.000 0.425 281 I N 2.271 122.533 120.570 -0.514 0.000 2.493 281 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 281 I C 1.331 177.256 176.117 -0.321 0.000 1.160 281 I CA 1.093 62.070 61.300 -0.539 0.000 1.445 281 I CB -0.991 36.372 38.000 -1.062 0.000 1.086 281 I HN 0.002 nan 8.210 nan 0.000 0.433 282 D N 0.276 120.535 120.400 -0.234 0.000 2.218 282 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 282 D C 2.311 178.576 176.300 -0.058 0.000 0.976 282 D CA 0.744 54.690 54.000 -0.091 0.000 0.853 282 D CB -0.105 40.703 40.800 0.013 0.000 0.939 282 D HN 0.301 nan 8.370 nan 0.000 0.481 283 L N 0.729 121.892 121.223 -0.100 0.000 2.265 283 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 283 L C 2.326 179.147 176.870 -0.082 0.000 1.117 283 L CA 1.298 56.082 54.840 -0.095 0.000 0.782 283 L CB -0.749 41.201 42.059 -0.181 0.000 0.914 283 L HN 0.137 nan 8.230 nan 0.000 0.441 284 T N -4.562 109.929 114.554 -0.105 0.000 3.072 284 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 284 T C 0.670 175.339 174.700 -0.052 0.000 1.127 284 T CA -0.136 61.917 62.100 -0.079 0.000 1.107 284 T CB -0.433 68.380 68.868 -0.092 0.000 0.910 284 T HN 0.108 nan 8.240 nan 0.000 0.513 285 D N 1.252 121.629 120.400 -0.039 0.000 2.390 285 D HA 0.121 4.761 4.640 -0.000 0.000 0.236 285 D C 1.586 177.875 176.300 -0.018 0.000 1.189 285 D CA -0.313 53.675 54.000 -0.019 0.000 0.887 285 D CB 1.131 41.933 40.800 0.003 0.000 1.198 285 D HN -0.044 nan 8.370 nan 0.000 0.444 286 V N 0.931 120.834 119.914 -0.018 0.000 2.358 286 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 286 V C 1.051 177.136 176.094 -0.015 0.000 1.047 286 V CA 1.129 63.413 62.300 -0.027 0.000 1.035 286 V CB -0.041 31.768 31.823 -0.023 0.000 0.658 286 V HN 0.324 nan 8.190 nan 0.000 0.452 287 V N 2.248 122.168 119.914 0.010 0.000 2.276 287 V HA 0.350 4.470 4.120 -0.000 0.000 0.268 287 V C -2.481 173.655 176.094 0.071 0.000 1.032 287 V CA -1.594 60.733 62.300 0.045 0.000 0.810 287 V CB 0.714 32.568 31.823 0.053 0.000 1.060 287 V HN 0.349 nan 8.190 nan 0.000 0.446 288 P HA 0.217 nan 4.420 nan 0.000 0.271 288 P C 0.463 177.858 177.300 0.159 0.000 1.218 288 P CA -0.135 63.020 63.100 0.093 0.000 0.780 288 P CB 0.997 32.734 31.700 0.062 0.000 0.901 289 D N 0.599 121.126 120.400 0.212 0.000 2.117 289 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 289 D C 0.688 177.077 176.300 0.148 0.000 0.987 289 D CA 1.320 55.502 54.000 0.304 0.000 0.829 289 D CB -0.173 40.891 40.800 0.439 0.000 0.961 289 D HN 0.178 nan 8.370 nan 0.000 0.460 290 L N 1.366 122.546 121.223 -0.072 0.000 2.275 290 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 290 L C -0.755 176.079 176.870 -0.061 0.000 1.046 290 L CA -0.614 54.026 54.840 -0.333 0.000 0.805 290 L CB 1.595 43.185 42.059 -0.782 0.000 1.193 290 L HN -0.308 nan 8.230 nan 0.000 0.426 291 D N 4.728 125.141 120.400 0.021 0.000 2.441 291 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 291 D C 1.235 177.578 176.300 0.071 0.000 1.156 291 D CA -0.170 53.896 54.000 0.110 0.000 0.896 291 D CB 0.330 41.253 40.800 0.206 0.000 1.028 291 D HN 0.597 nan 8.370 nan 0.000 0.509 292 I N 0.165 120.726 120.570 -0.016 0.000 3.444 292 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 292 I C 0.240 176.126 176.117 -0.384 0.000 1.302 292 I CA 0.308 61.498 61.300 -0.183 0.000 1.368 292 I CB -0.281 37.538 38.000 -0.302 0.000 1.048 292 I HN 0.161 nan 8.210 nan 0.000 0.487 293 Y N 1.543 121.832 120.300 -0.018 0.000 2.466 293 Y HA 0.200 4.750 4.550 -0.000 0.000 0.272 293 Y C 0.737 176.644 175.900 0.013 0.000 1.169 293 Y CA -0.642 57.438 58.100 -0.034 0.000 1.285 293 Y CB -0.230 38.172 38.460 -0.097 0.000 1.078 293 Y HN 0.286 nan 8.280 nan 0.000 0.523 294 D N 0.612 121.100 120.400 0.145 0.000 2.389 294 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 294 D C 0.676 177.057 176.300 0.135 0.000 1.128 294 D CA 0.184 54.291 54.000 0.178 0.000 0.884 294 D CB 0.944 41.869 40.800 0.208 0.000 1.194 294 D HN 0.080 nan 8.370 nan 0.000 0.441 295 K N 1.571 122.053 120.400 0.136 0.000 2.354 295 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 295 K C 1.780 178.449 176.600 0.115 0.000 1.038 295 K CA 0.315 56.661 56.287 0.100 0.000 1.052 295 K CB 0.331 32.878 32.500 0.077 0.000 0.861 295 K HN 0.510 nan 8.250 nan 0.000 0.535 296 S N 0.331 116.129 115.700 0.164 0.000 2.406 296 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 296 S C 0.791 175.563 174.600 0.286 0.000 1.020 296 S CA 0.067 58.382 58.200 0.193 0.000 0.965 296 S CB -0.080 63.234 63.200 0.190 0.000 0.798 296 S HN 0.475 nan 8.310 nan 0.000 0.488 297 W N 3.548 124.889 121.300 0.068 0.000 2.036 297 W HA 0.403 5.063 4.660 -0.000 0.000 0.294 297 W C -3.304 173.260 176.519 0.075 0.000 0.948 297 W CA -2.080 55.308 57.345 0.072 0.000 1.774 297 W CB 1.426 30.932 29.460 0.077 0.000 1.950 297 W HN 0.146 nan 8.180 nan 0.000 0.384 298 P HA 0.177 nan 4.420 nan 0.000 0.275 298 P C -0.240 177.055 177.300 -0.007 0.000 1.228 298 P CA -0.026 63.082 63.100 0.014 0.000 0.786 298 P CB 1.696 33.398 31.700 0.002 0.000 0.927 299 I N 2.737 123.306 120.570 -0.001 0.000 2.297 299 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 299 I C 0.567 176.693 176.117 0.015 0.000 1.033 299 I CA -1.156 60.115 61.300 -0.049 0.000 1.253 299 I CB -0.382 37.445 38.000 -0.289 0.000 1.396 299 I HN 0.472 nan 8.210 nan 0.000 0.476 300 W N 7.266 128.532 121.300 -0.057 0.000 2.251 300 W HA 0.413 5.073 4.660 0.000 0.000 0.329 300 W C -0.459 176.017 176.519 -0.072 0.000 1.234 300 W CA 0.200 57.444 57.345 -0.167 0.000 1.228 300 W CB 1.772 31.024 29.460 -0.346 0.000 1.135 300 W HN 0.560 nan 8.180 nan 0.000 0.576 301 T N 3.581 117.620 114.554 -0.858 0.000 2.671 301 T HA 0.248 4.598 4.350 -0.000 0.000 0.300 301 T C -1.595 172.722 174.700 -0.638 0.000 1.238 301 T CA -0.510 61.349 62.100 -0.401 0.000 1.020 301 T CB 0.684 69.512 68.868 -0.067 0.000 1.503 301 T HN 0.214 nan 8.240 nan 0.000 0.497 302 Y N 1.824 121.936 120.300 -0.313 0.000 2.365 302 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 302 Y C -0.263 175.526 175.900 -0.186 0.000 1.016 302 Y CA -0.495 57.438 58.100 -0.277 0.000 1.196 302 Y CB 0.002 38.361 38.460 -0.168 0.000 1.167 302 Y HN 0.766 nan 8.280 nan 0.000 0.509 303 A N 5.637 127.928 122.820 -0.882 0.000 2.515 303 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 303 A C -1.210 175.926 177.584 -0.746 0.000 1.059 303 A CA -0.957 50.648 52.037 -0.720 0.000 0.698 303 A CB 1.372 20.085 19.000 -0.478 0.000 1.289 303 A HN 0.752 nan 8.150 nan 0.000 0.404 304 E N 0.801 120.692 120.200 -0.514 0.000 2.221 304 E HA 0.484 4.833 4.350 -0.000 0.000 0.268 304 E C -0.664 175.815 176.600 -0.202 0.000 0.933 304 E CA -0.774 55.433 56.400 -0.321 0.000 0.809 304 E CB 1.817 31.391 29.700 -0.211 0.000 1.190 304 E HN 0.608 nan 8.360 nan 0.000 0.406 305 I N 2.032 122.518 120.570 -0.140 0.000 2.741 305 I HA -0.024 4.146 4.170 -0.000 0.000 0.288 305 I C 0.012 176.077 176.117 -0.087 0.000 1.192 305 I CA 0.942 62.181 61.300 -0.102 0.000 1.426 305 I CB 0.070 38.027 38.000 -0.071 0.000 1.367 305 I HN 0.342 nan 8.210 nan 0.000 0.563 306 T N 6.719 121.222 114.554 -0.084 0.000 2.886 306 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 306 T C -2.117 172.545 174.700 -0.064 0.000 1.012 306 T CA -0.962 61.094 62.100 -0.073 0.000 0.982 306 T CB 1.930 70.747 68.868 -0.085 0.000 1.018 306 T HN 0.447 nan 8.240 nan 0.000 0.451 307 P HA 0.353 nan 4.420 nan 0.000 0.273 307 P C -2.668 174.596 177.300 -0.059 0.000 1.250 307 P CA -1.243 61.824 63.100 -0.054 0.000 0.793 307 P CB -0.391 31.277 31.700 -0.052 0.000 1.011 308 P HA 0.172 nan 4.420 nan 0.000 0.275 308 P C -0.624 176.629 177.300 -0.078 0.000 1.266 308 P CA -0.297 62.772 63.100 -0.051 0.000 0.793 308 P CB 0.248 31.929 31.700 -0.031 0.000 1.074 309 A N 0.802 123.573 122.820 -0.082 0.000 2.371 309 A HA 0.423 4.743 4.320 -0.000 0.000 0.257 309 A C 0.215 177.667 177.584 -0.219 0.000 1.089 309 A CA -0.050 51.880 52.037 -0.178 0.000 0.794 309 A CB -0.163 18.743 19.000 -0.156 0.000 1.029 309 A HN 0.577 nan 8.150 nan 0.000 0.488 310 K N 1.135 121.290 120.400 -0.409 0.000 2.422 310 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 310 K C -2.053 174.201 176.600 -0.576 0.000 0.933 310 K CA -0.432 55.671 56.287 -0.307 0.000 0.798 310 K CB 1.098 33.489 32.500 -0.181 0.000 1.238 310 K HN 0.506 nan 8.250 nan 0.000 0.428 311 F N 3.637 123.548 119.950 -0.064 0.000 2.507 311 F HA 0.428 4.955 4.527 -0.000 0.000 0.328 311 F C -0.301 175.446 175.800 -0.089 0.000 1.136 311 F CA -0.752 57.209 58.000 -0.064 0.000 0.930 311 F CB 2.064 41.032 39.000 -0.052 0.000 1.166 311 F HN 0.254 nan 8.300 nan 0.000 0.436 312 V N -0.469 119.449 119.914 0.008 0.000 3.130 312 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 312 V C -1.003 175.015 176.094 -0.126 0.000 1.158 312 V CA -0.916 61.302 62.300 -0.136 0.000 1.029 312 V CB 1.925 33.554 31.823 -0.323 0.000 1.057 312 V HN 0.849 nan 8.190 nan 0.000 0.436 313 H N 0.104 119.163 119.070 -0.018 0.000 4.417 313 H HA -0.072 4.484 4.556 0.000 0.000 0.278 313 H C -1.204 174.112 175.328 -0.020 0.000 0.625 313 H CA 0.844 56.871 56.048 -0.034 0.000 0.764 313 H CB -0.421 29.291 29.762 -0.083 0.000 1.119 313 H HN 1.198 nan 8.280 nan 0.000 0.313 314 D N 2.995 123.463 120.400 0.114 0.000 2.586 314 D HA 0.256 4.896 4.640 -0.000 0.000 0.254 314 D C -0.896 175.438 176.300 0.057 0.000 1.248 314 D CA -0.252 53.784 54.000 0.060 0.000 0.843 314 D CB 0.534 41.353 40.800 0.032 0.000 1.332 314 D HN 0.344 nan 8.370 nan 0.000 0.523 315 D N 0.094 120.527 120.400 0.055 0.000 2.450 315 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 315 D C 1.384 177.713 176.300 0.048 0.000 1.020 315 D CA -0.216 53.815 54.000 0.052 0.000 1.010 315 D CB 1.541 42.372 40.800 0.051 0.000 1.342 315 D HN 0.219 nan 8.370 nan 0.000 0.530 316 E N 0.192 120.421 120.200 0.049 0.000 2.160 316 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 316 E C 0.848 177.488 176.600 0.066 0.000 0.991 316 E CA 1.729 58.158 56.400 0.048 0.000 0.810 316 E CB -0.316 29.408 29.700 0.041 0.000 0.742 316 E HN 0.445 nan 8.360 nan 0.000 0.466 317 D N -0.843 119.616 120.400 0.098 0.000 2.388 317 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 317 D C 0.825 177.252 176.300 0.212 0.000 1.035 317 D CA 0.596 54.694 54.000 0.165 0.000 0.875 317 D CB 0.367 41.300 40.800 0.221 0.000 0.984 317 D HN 0.600 nan 8.370 nan 0.000 0.508 318 R N -0.112 120.444 120.500 0.092 0.000 2.566 318 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 318 R C -1.003 175.285 176.300 -0.020 0.000 1.071 318 R CA -0.913 55.162 56.100 -0.043 0.000 0.915 318 R CB 2.233 32.291 30.300 -0.403 0.000 1.228 318 R HN -0.237 nan 8.270 nan 0.000 0.449 319 R N 1.837 122.332 120.500 -0.009 0.000 2.510 319 R HA 0.340 4.680 4.340 -0.000 0.000 0.294 319 R C -0.987 175.337 176.300 0.040 0.000 1.056 319 R CA -0.579 55.538 56.100 0.030 0.000 0.918 319 R CB 2.179 32.494 30.300 0.025 0.000 1.187 319 R HN 0.962 nan 8.270 nan 0.000 0.437 320 G N 2.485 111.333 108.800 0.080 0.000 2.444 320 G HA2 0.346 4.306 3.960 -0.000 0.000 0.303 320 G HA3 0.346 4.306 3.960 -0.000 0.000 0.303 320 G C -0.451 174.573 174.900 0.207 0.000 1.032 320 G CA 0.026 45.205 45.100 0.130 0.000 1.137 320 G HN 0.612 nan 8.290 nan 0.000 0.430 321 S N 0.426 116.226 115.700 0.168 0.000 2.615 321 S HA 0.844 5.314 4.470 -0.000 0.000 0.269 321 S C -0.677 173.960 174.600 0.062 0.000 1.161 321 S CA -0.509 57.720 58.200 0.049 0.000 0.817 321 S CB 1.849 64.986 63.200 -0.106 0.000 1.131 321 S HN 1.536 nan 8.310 nan 0.000 0.467 322 A N 0.502 123.270 122.820 -0.087 0.000 2.386 322 A HA 0.870 5.190 4.320 -0.000 0.000 0.311 322 A C -1.140 176.394 177.584 -0.084 0.000 1.068 322 A CA -0.835 51.198 52.037 -0.007 0.000 0.743 322 A CB 1.628 20.695 19.000 0.113 0.000 1.258 322 A HN 1.159 nan 8.150 nan 0.000 0.429 323 V N 1.222 121.112 119.914 -0.040 0.000 2.709 323 V HA 0.473 4.593 4.120 -0.000 0.000 0.308 323 V C 0.370 176.445 176.094 -0.032 0.000 1.062 323 V CA 0.125 62.396 62.300 -0.049 0.000 0.901 323 V CB 1.803 33.603 31.823 -0.038 0.000 1.003 323 V HN 1.414 nan 8.190 nan 0.000 0.425 324 S N 2.501 118.176 115.700 -0.041 0.000 3.559 324 S HA -0.148 4.322 4.470 -0.000 0.000 0.369 324 S C 0.205 174.784 174.600 -0.035 0.000 0.987 324 S CA 1.082 59.261 58.200 -0.036 0.000 1.187 324 S CB -0.920 62.265 63.200 -0.025 0.000 0.914 324 S HN 0.848 nan 8.310 nan 0.000 0.480 325 S N -0.511 115.167 115.700 -0.036 0.000 2.595 325 S HA 0.703 5.173 4.470 -0.000 0.000 0.281 325 S C -0.280 174.301 174.600 -0.032 0.000 1.117 325 S CA -0.822 57.359 58.200 -0.031 0.000 0.873 325 S CB 2.202 65.401 63.200 -0.002 0.000 1.108 325 S HN 0.187 nan 8.310 nan 0.000 0.477 326 V N 2.235 122.120 119.914 -0.049 0.000 2.409 326 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 326 V C -0.908 175.151 176.094 -0.060 0.000 1.020 326 V CA -0.508 61.759 62.300 -0.055 0.000 0.848 326 V CB 1.480 33.239 31.823 -0.107 0.000 0.990 326 V HN 0.683 nan 8.190 nan 0.000 0.430 327 V N 4.071 123.975 119.914 -0.016 0.000 2.483 327 V HA 0.458 4.577 4.120 -0.000 0.000 0.297 327 V C 0.298 176.364 176.094 -0.046 0.000 1.027 327 V CA -0.385 61.907 62.300 -0.013 0.000 0.855 327 V CB 1.791 33.670 31.823 0.094 0.000 0.995 327 V HN 0.883 nan 8.190 nan 0.000 0.424 328 S N 2.625 118.267 115.700 -0.097 0.000 2.640 328 S HA 0.568 5.038 4.470 -0.000 0.000 0.262 328 S C 0.808 175.358 174.600 -0.082 0.000 1.232 328 S CA 0.055 58.193 58.200 -0.102 0.000 0.988 328 S CB 0.919 64.044 63.200 -0.125 0.000 1.034 328 S HN 1.049 nan 8.310 nan 0.000 0.569 329 G N -0.748 108.004 108.800 -0.080 0.000 2.599 329 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 329 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 329 G C -0.119 174.730 174.900 -0.085 0.000 1.200 329 G CA -0.174 44.879 45.100 -0.079 0.000 0.896 329 G HN 0.784 nan 8.290 nan 0.000 0.536 330 D N -2.525 117.822 120.400 -0.088 0.000 2.911 330 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 330 D C -0.107 176.130 176.300 -0.104 0.000 1.164 330 D CA 0.570 54.518 54.000 -0.087 0.000 0.782 330 D CB -1.510 39.250 40.800 -0.068 0.000 1.094 330 D HN 0.407 nan 8.370 nan 0.000 0.425 331 C N 0.742 119.958 119.300 -0.139 0.000 2.329 331 C HA 0.672 5.132 4.460 -0.000 0.000 0.329 331 C C 0.740 175.585 174.990 -0.241 0.000 1.275 331 C CA -0.869 58.048 59.018 -0.168 0.000 1.726 331 C CB 0.761 28.397 27.740 -0.172 0.000 2.291 331 C HN 0.277 nan 8.230 nan 0.000 0.514 332 I N 5.404 125.848 120.570 -0.210 0.000 2.390 332 I HA 0.305 4.475 4.170 -0.000 0.000 0.283 332 I C -0.529 175.455 176.117 -0.223 0.000 1.016 332 I CA -0.177 60.984 61.300 -0.232 0.000 1.151 332 I CB 0.810 38.720 38.000 -0.149 0.000 1.293 332 I HN 0.426 nan 8.210 nan 0.000 0.458 333 I N 4.843 125.218 120.570 -0.325 0.000 2.276 333 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 333 I C 0.625 176.688 176.117 -0.089 0.000 1.109 333 I CA 0.124 61.303 61.300 -0.203 0.000 1.229 333 I CB 0.604 38.459 38.000 -0.242 0.000 1.452 333 I HN 0.426 nan 8.210 nan 0.000 0.497 334 S N 4.458 120.127 115.700 -0.052 0.000 2.512 334 S HA 0.510 4.980 4.470 -0.000 0.000 0.291 334 S C 1.111 175.740 174.600 0.047 0.000 1.151 334 S CA 0.150 58.362 58.200 0.019 0.000 1.120 334 S CB -0.069 63.139 63.200 0.015 0.000 1.029 334 S HN 1.006 nan 8.310 nan 0.000 0.485 335 G N 3.107 111.955 108.800 0.080 0.000 2.168 335 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.257 335 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.257 335 G C 0.201 175.023 174.900 -0.129 0.000 0.997 335 G CA 0.155 45.215 45.100 -0.067 0.000 0.708 335 G HN 1.259 nan 8.290 nan 0.000 0.520 336 A N -0.499 122.295 122.820 -0.044 0.000 2.312 336 A HA 0.957 5.277 4.320 -0.000 0.000 0.326 336 A C 0.392 177.990 177.584 0.023 0.000 1.172 336 A CA 0.445 52.466 52.037 -0.027 0.000 0.821 336 A CB 1.476 20.464 19.000 -0.021 0.000 1.166 336 A HN 1.998 nan 8.150 nan 0.000 0.493 337 A N 2.659 125.493 122.820 0.023 0.000 2.249 337 A HA 0.642 4.962 4.320 -0.000 0.000 0.314 337 A C -0.538 177.072 177.584 0.043 0.000 1.290 337 A CA -0.351 51.708 52.037 0.037 0.000 0.893 337 A CB -0.074 18.945 19.000 0.032 0.000 1.165 337 A HN 0.783 nan 8.150 nan 0.000 0.530 338 L N 2.525 123.781 121.223 0.054 0.000 2.322 338 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 338 L C -0.300 176.591 176.870 0.036 0.000 1.014 338 L CA -0.831 54.040 54.840 0.051 0.000 0.815 338 L CB 1.820 43.920 42.059 0.070 0.000 1.247 338 L HN 0.739 nan 8.230 nan 0.000 0.421 339 N N 1.876 120.597 118.700 0.034 0.000 2.310 339 N HA 0.350 5.090 4.740 -0.000 0.000 0.292 339 N C -0.281 175.247 175.510 0.029 0.000 1.049 339 N CA -0.747 52.318 53.050 0.025 0.000 0.849 339 N CB 1.667 40.171 38.487 0.028 0.000 1.532 339 N HN 0.515 nan 8.380 nan 0.000 0.479 340 R N 0.997 121.503 120.500 0.011 0.000 3.333 340 R HA -0.159 4.181 4.340 -0.000 0.000 0.256 340 R C -1.301 174.997 176.300 -0.003 0.000 1.010 340 R CA 1.014 57.114 56.100 0.001 0.000 0.680 340 R CB -2.009 28.306 30.300 0.024 0.000 1.102 340 R HN 0.482 nan 8.270 nan 0.000 0.440 341 S N -0.140 115.554 115.700 -0.011 0.000 2.599 341 S HA 0.676 5.146 4.470 -0.000 0.000 0.294 341 S C -0.895 173.675 174.600 -0.051 0.000 1.094 341 S CA -0.793 57.400 58.200 -0.012 0.000 0.931 341 S CB 2.119 65.334 63.200 0.025 0.000 1.093 341 S HN 0.320 nan 8.310 nan 0.000 0.488 342 L N 2.782 123.964 121.223 -0.068 0.000 2.349 342 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 342 L C -2.002 174.832 176.870 -0.061 0.000 0.996 342 L CA -0.706 54.065 54.840 -0.115 0.000 0.825 342 L CB 0.756 42.692 42.059 -0.205 0.000 1.243 342 L HN 0.449 nan 8.230 nan 0.000 0.412 343 L N 5.451 126.624 121.223 -0.083 0.000 2.307 343 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 343 L C -0.245 176.562 176.870 -0.105 0.000 1.023 343 L CA 0.199 55.025 54.840 -0.023 0.000 0.810 343 L CB 1.334 43.380 42.059 -0.022 0.000 1.231 343 L HN 0.384 nan 8.230 nan 0.000 0.423 344 F N 0.333 120.223 119.950 -0.102 0.000 2.352 344 F HA 0.326 4.853 4.527 -0.000 0.000 0.304 344 F C 1.404 177.133 175.800 -0.119 0.000 1.215 344 F CA -0.145 57.787 58.000 -0.113 0.000 1.121 344 F CB 0.411 39.320 39.000 -0.152 0.000 1.329 344 F HN 0.337 nan 8.300 nan 0.000 0.528 345 T N 0.640 115.251 114.554 0.094 0.000 2.932 345 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 345 T C 0.772 175.451 174.700 -0.035 0.000 1.071 345 T CA 1.130 63.230 62.100 -0.000 0.000 1.128 345 T CB 0.194 69.064 68.868 0.003 0.000 0.984 345 T HN 0.951 nan 8.240 nan 0.000 0.549 346 G N 1.532 110.296 108.800 -0.059 0.000 2.157 346 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.239 346 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.239 346 G C 0.147 174.996 174.900 -0.086 0.000 0.982 346 G CA -0.084 44.971 45.100 -0.075 0.000 0.650 346 G HN 0.775 nan 8.290 nan 0.000 0.527 347 V N 1.718 121.583 119.914 -0.082 0.000 2.649 347 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 347 V C 0.552 176.595 176.094 -0.085 0.000 1.055 347 V CA -0.390 61.862 62.300 -0.079 0.000 1.023 347 V CB 1.456 33.243 31.823 -0.060 0.000 0.992 347 V HN 0.291 nan 8.190 nan 0.000 0.480 348 R N 3.304 123.761 120.500 -0.072 0.000 2.388 348 R HA 0.671 5.011 4.340 -0.000 0.000 0.314 348 R C -0.532 175.734 176.300 -0.055 0.000 0.959 348 R CA -0.310 55.749 56.100 -0.069 0.000 0.851 348 R CB 1.651 31.918 30.300 -0.055 0.000 1.168 348 R HN 0.776 nan 8.270 nan 0.000 0.472 349 A N 3.921 126.704 122.820 -0.062 0.000 2.303 349 A HA 0.564 4.884 4.320 -0.000 0.000 0.320 349 A C -0.340 177.215 177.584 -0.049 0.000 1.192 349 A CA -0.712 51.298 52.037 -0.045 0.000 0.821 349 A CB 0.766 19.743 19.000 -0.038 0.000 1.188 349 A HN 0.541 nan 8.150 nan 0.000 0.492 350 N N 0.326 118.999 118.700 -0.046 0.000 2.518 350 N HA 0.447 5.187 4.740 -0.000 0.000 0.284 350 N C -0.022 175.413 175.510 -0.125 0.000 1.230 350 N CA -0.509 52.505 53.050 -0.061 0.000 0.941 350 N CB 1.199 39.666 38.487 -0.033 0.000 1.219 350 N HN 0.531 nan 8.380 nan 0.000 0.560 351 S N 0.380 115.952 115.700 -0.213 0.000 2.558 351 S HA 0.033 4.503 4.470 -0.000 0.000 0.288 351 S C -0.152 174.116 174.600 -0.553 0.000 1.318 351 S CA 0.282 58.170 58.200 -0.520 0.000 1.056 351 S CB -0.272 62.451 63.200 -0.796 0.000 0.853 351 S HN 0.600 nan 8.310 nan 0.000 0.505 352 Y N -0.832 119.332 120.300 -0.227 0.000 4.899 352 Y HA -0.287 4.264 4.550 0.000 0.000 0.241 352 Y C 1.006 176.808 175.900 -0.163 0.000 0.976 352 Y CA 0.500 58.448 58.100 -0.254 0.000 1.952 352 Y CB -2.966 35.159 38.460 -0.559 0.000 1.496 352 Y HN 0.663 nan 8.280 nan 0.000 0.545 353 S N 0.224 115.893 115.700 -0.052 0.000 2.632 353 S HA 0.919 5.389 4.470 -0.000 0.000 0.267 353 S C 0.278 174.890 174.600 0.020 0.000 1.276 353 S CA -0.157 58.047 58.200 0.005 0.000 0.998 353 S CB 1.939 65.138 63.200 -0.002 0.000 0.953 353 S HN 0.944 nan 8.310 nan 0.000 0.547 354 R N 0.647 121.170 120.500 0.037 0.000 2.564 354 R HA 0.729 5.069 4.340 -0.000 0.000 0.284 354 R C -1.387 174.938 176.300 0.042 0.000 1.031 354 R CA -0.806 55.318 56.100 0.040 0.000 0.904 354 R CB 0.547 30.876 30.300 0.049 0.000 1.199 354 R HN 0.792 nan 8.270 nan 0.000 0.443 355 L N 1.389 122.638 121.223 0.042 0.000 2.346 355 L HA 0.933 5.273 4.340 -0.000 0.000 0.276 355 L C 0.458 177.362 176.870 0.058 0.000 1.006 355 L CA -1.041 53.829 54.840 0.049 0.000 0.817 355 L CB 2.140 44.226 42.059 0.046 0.000 1.272 355 L HN 1.012 nan 8.230 nan 0.000 0.421 356 E N 1.142 121.386 120.200 0.074 0.000 2.308 356 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 356 E C -0.278 176.402 176.600 0.135 0.000 0.890 356 E CA -0.840 55.612 56.400 0.087 0.000 0.754 356 E CB 1.467 31.213 29.700 0.077 0.000 1.207 356 E HN 0.676 nan 8.360 nan 0.000 0.426 357 N N -1.226 117.571 118.700 0.162 0.000 2.727 357 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 357 N C -0.384 175.363 175.510 0.395 0.000 1.048 357 N CA 1.198 54.432 53.050 0.306 0.000 0.714 357 N CB -1.298 37.440 38.487 0.419 0.000 0.959 357 N HN 1.413 nan 8.380 nan 0.000 0.544 358 A N -0.785 122.167 122.820 0.220 0.000 2.330 358 A HA 0.724 5.044 4.320 -0.000 0.000 0.327 358 A C 0.008 177.673 177.584 0.135 0.000 1.155 358 A CA -0.526 51.636 52.037 0.208 0.000 0.803 358 A CB 1.516 20.589 19.000 0.122 0.000 1.208 358 A HN 0.041 nan 8.150 nan 0.000 0.477 359 V N 3.215 123.237 119.914 0.180 0.000 2.357 359 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 359 V C -0.521 175.680 176.094 0.179 0.000 1.018 359 V CA -0.370 62.012 62.300 0.137 0.000 0.841 359 V CB 1.285 33.189 31.823 0.134 0.000 0.991 359 V HN 0.610 nan 8.190 nan 0.000 0.437 360 V N 6.648 126.669 119.914 0.178 0.000 2.325 360 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 360 V C 0.017 176.215 176.094 0.173 0.000 1.016 360 V CA -0.568 61.810 62.300 0.130 0.000 0.818 360 V CB 1.180 33.047 31.823 0.073 0.000 1.019 360 V HN 0.584 nan 8.190 nan 0.000 0.434 361 L N 7.010 128.226 121.223 -0.012 0.000 2.474 361 L HA 0.341 4.681 4.340 -0.000 0.000 0.259 361 L C -1.997 174.698 176.870 -0.291 0.000 1.232 361 L CA -1.119 53.517 54.840 -0.340 0.000 0.821 361 L CB -0.333 41.489 42.059 -0.395 0.000 1.108 361 L HN 0.373 nan 8.230 nan 0.000 0.495 362 P HA 0.097 nan 4.420 nan 0.000 0.269 362 P C 0.028 177.030 177.300 -0.496 0.000 1.209 362 P CA 0.214 63.101 63.100 -0.355 0.000 0.776 362 P CB 0.609 32.091 31.700 -0.363 0.000 0.876 363 S N -1.760 113.764 115.700 -0.293 0.000 3.361 363 S HA -0.108 4.361 4.470 -0.000 0.000 0.288 363 S C 0.364 174.841 174.600 -0.205 0.000 1.269 363 S CA 0.518 58.564 58.200 -0.256 0.000 0.976 363 S CB -1.993 61.009 63.200 -0.330 0.000 1.162 363 S HN 0.343 nan 8.310 nan 0.000 0.643 364 V N 1.716 121.528 119.914 -0.169 0.000 2.775 364 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 364 V C 0.467 176.519 176.094 -0.070 0.000 1.062 364 V CA 0.226 62.463 62.300 -0.106 0.000 1.063 364 V CB 1.621 33.397 31.823 -0.078 0.000 0.994 364 V HN 0.349 nan 8.190 nan 0.000 0.483 365 K N 4.413 124.786 120.400 -0.046 0.000 2.270 365 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 365 K C -1.348 175.243 176.600 -0.016 0.000 0.936 365 K CA -0.675 55.594 56.287 -0.030 0.000 0.809 365 K CB 1.199 33.687 32.500 -0.021 0.000 1.131 365 K HN 0.492 nan 8.250 nan 0.000 0.427 366 I N 3.709 124.271 120.570 -0.013 0.000 2.382 366 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 366 I C 0.738 176.859 176.117 0.007 0.000 1.002 366 I CA -0.593 60.706 61.300 -0.000 0.000 1.135 366 I CB 0.898 38.895 38.000 -0.003 0.000 1.288 366 I HN 0.767 nan 8.210 nan 0.000 0.448 367 G N 5.889 114.705 108.800 0.026 0.000 2.539 367 G HA2 0.279 4.239 3.960 -0.000 0.000 0.258 367 G HA3 0.279 4.239 3.960 -0.000 0.000 0.258 367 G C 0.262 175.192 174.900 0.049 0.000 1.202 367 G CA -0.642 44.482 45.100 0.041 0.000 0.851 367 G HN 0.572 nan 8.290 nan 0.000 0.556 368 R N 0.268 120.802 120.500 0.056 0.000 2.587 368 R HA -0.041 4.299 4.340 -0.000 0.000 0.268 368 R C 0.405 176.782 176.300 0.128 0.000 0.978 368 R CA 0.538 56.659 56.100 0.035 0.000 1.097 368 R CB -0.044 30.325 30.300 0.116 0.000 0.917 368 R HN 0.902 nan 8.270 nan 0.000 0.414 369 H N -2.730 116.431 119.070 0.150 0.000 3.631 369 H HA -0.193 4.363 4.556 0.000 0.000 0.202 369 H C 0.090 175.466 175.328 0.080 0.000 1.029 369 H CA 0.964 57.084 56.048 0.120 0.000 1.208 369 H CB -1.387 28.419 29.762 0.074 0.000 1.124 369 H HN 0.772 nan 8.280 nan 0.000 0.329 370 A N 1.746 124.647 122.820 0.135 0.000 2.425 370 A HA 0.416 4.736 4.320 -0.000 0.000 0.249 370 A C 0.505 178.138 177.584 0.081 0.000 1.084 370 A CA -0.035 52.063 52.037 0.101 0.000 0.781 370 A CB 0.533 19.578 19.000 0.075 0.000 1.019 370 A HN 0.339 nan 8.150 nan 0.000 0.490 371 Q N 0.962 120.808 119.800 0.077 0.000 2.310 371 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 371 Q C -1.856 174.176 176.000 0.054 0.000 1.025 371 Q CA -0.440 55.401 55.803 0.065 0.000 0.772 371 Q CB 2.123 30.902 28.738 0.069 0.000 1.253 371 Q HN 0.588 nan 8.270 nan 0.000 0.450 372 L N 1.280 122.530 121.223 0.044 0.000 2.436 372 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 372 L C -0.788 176.108 176.870 0.043 0.000 0.974 372 L CA -0.204 54.655 54.840 0.032 0.000 0.826 372 L CB 2.454 44.520 42.059 0.011 0.000 1.291 372 L HN 0.500 nan 8.230 nan 0.000 0.406 373 S N 2.028 117.752 115.700 0.040 0.000 2.541 373 S HA 0.540 5.010 4.470 -0.000 0.000 0.280 373 S C -0.640 173.980 174.600 0.033 0.000 1.112 373 S CA -0.838 57.395 58.200 0.055 0.000 0.925 373 S CB 1.769 64.999 63.200 0.049 0.000 1.067 373 S HN 0.654 nan 8.310 nan 0.000 0.479 374 N N 0.544 119.288 118.700 0.072 0.000 2.708 374 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 374 N C -0.611 174.834 175.510 -0.108 0.000 1.046 374 N CA 0.971 53.990 53.050 -0.051 0.000 0.715 374 N CB -1.394 36.978 38.487 -0.191 0.000 0.895 374 N HN 0.723 nan 8.380 nan 0.000 0.545 375 V N -3.667 116.287 119.914 0.067 0.000 2.962 375 V HA 0.803 4.923 4.120 -0.000 0.000 0.313 375 V C 0.211 176.435 176.094 0.215 0.000 1.099 375 V CA -0.939 61.388 62.300 0.046 0.000 0.971 375 V CB 2.821 34.639 31.823 -0.010 0.000 1.028 375 V HN -0.109 nan 8.190 nan 0.000 0.430 376 V N 4.705 124.727 119.914 0.180 0.000 2.347 376 V HA 0.504 4.624 4.120 -0.000 0.000 0.280 376 V C -0.041 176.117 176.094 0.107 0.000 1.021 376 V CA -0.264 62.180 62.300 0.241 0.000 0.847 376 V CB 1.143 33.159 31.823 0.322 0.000 0.990 376 V HN 0.765 nan 8.190 nan 0.000 0.444 377 I N 3.579 124.200 120.570 0.085 0.000 2.336 377 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 377 I C 0.173 176.307 176.117 0.027 0.000 0.991 377 I CA -0.431 60.881 61.300 0.020 0.000 1.227 377 I CB 1.482 39.480 38.000 -0.004 0.000 1.366 377 I HN 0.521 nan 8.210 nan 0.000 0.466 378 D N 4.669 125.082 120.400 0.022 0.000 2.357 378 D HA -0.055 4.585 4.640 -0.000 0.000 0.242 378 D C 0.370 176.686 176.300 0.026 0.000 1.153 378 D CA 0.077 54.101 54.000 0.040 0.000 0.918 378 D CB 0.634 41.467 40.800 0.055 0.000 1.181 378 D HN 0.395 nan 8.370 nan 0.000 0.435 379 H N 1.496 120.521 119.070 -0.075 0.000 3.167 379 H HA 0.111 4.667 4.556 -0.000 0.000 0.306 379 H C 1.251 176.551 175.328 -0.046 0.000 0.965 379 H CA 1.719 57.697 56.048 -0.117 0.000 1.408 379 H CB -0.007 29.703 29.762 -0.086 0.000 1.406 379 H HN 0.694 nan 8.280 nan 0.000 0.576 380 G N 3.951 112.582 108.800 -0.282 0.000 2.205 380 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 380 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 380 G C 0.402 175.293 174.900 -0.015 0.000 0.980 380 G CA 0.243 45.286 45.100 -0.095 0.000 0.632 380 G HN 0.681 nan 8.290 nan 0.000 0.533 381 V N 1.151 121.060 119.914 -0.009 0.000 2.617 381 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 381 V C 1.072 177.163 176.094 -0.005 0.000 1.040 381 V CA 0.315 62.619 62.300 0.007 0.000 1.149 381 V CB 1.518 33.341 31.823 0.001 0.000 0.914 381 V HN 0.328 nan 8.190 nan 0.000 0.487 382 V N 6.708 126.630 119.914 0.013 0.000 2.350 382 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 382 V C 0.163 176.273 176.094 0.026 0.000 1.028 382 V CA -0.531 61.777 62.300 0.014 0.000 0.860 382 V CB 1.403 33.238 31.823 0.020 0.000 0.990 382 V HN 0.551 nan 8.190 nan 0.000 0.453 383 I N 7.387 127.969 120.570 0.021 0.000 2.325 383 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 383 I C -2.151 173.995 176.117 0.047 0.000 1.019 383 I CA -2.497 58.822 61.300 0.032 0.000 1.302 383 I CB 1.545 39.554 38.000 0.014 0.000 1.401 383 I HN 0.383 nan 8.210 nan 0.000 0.485 384 P HA 0.036 nan 4.420 nan 0.000 0.266 384 P C -0.295 177.049 177.300 0.074 0.000 1.195 384 P CA -0.158 62.983 63.100 0.067 0.000 0.768 384 P CB 0.388 32.133 31.700 0.076 0.000 0.838 385 E N 1.582 121.828 120.200 0.077 0.000 2.708 385 E HA 0.083 4.433 4.350 -0.000 0.000 0.260 385 E C 1.397 178.060 176.600 0.104 0.000 0.937 385 E CA 1.465 57.927 56.400 0.104 0.000 0.953 385 E CB -0.388 29.378 29.700 0.110 0.000 0.915 385 E HN 0.787 nan 8.360 nan 0.000 0.487 386 G N 2.414 111.296 108.800 0.136 0.000 2.179 386 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 386 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 386 G C 0.109 175.065 174.900 0.094 0.000 0.977 386 G CA 0.241 45.410 45.100 0.114 0.000 0.641 386 G HN 0.442 nan 8.290 nan 0.000 0.533 387 L N 1.720 123.001 121.223 0.096 0.000 2.485 387 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 387 L C 0.232 177.162 176.870 0.099 0.000 1.207 387 L CA -0.081 54.821 54.840 0.105 0.000 0.855 387 L CB 0.303 42.435 42.059 0.121 0.000 1.114 387 L HN 0.166 nan 8.230 nan 0.000 0.485 388 I N 6.127 126.761 120.570 0.107 0.000 2.436 388 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 388 I C -0.668 175.521 176.117 0.120 0.000 1.010 388 I CA -0.508 60.848 61.300 0.094 0.000 1.098 388 I CB 1.556 39.601 38.000 0.075 0.000 1.266 388 I HN 0.293 nan 8.210 nan 0.000 0.434 389 V N 3.405 123.375 119.914 0.093 0.000 2.709 389 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 389 V C 0.646 176.774 176.094 0.056 0.000 1.062 389 V CA -0.362 61.995 62.300 0.094 0.000 0.901 389 V CB 1.711 33.549 31.823 0.025 0.000 1.003 389 V HN 1.031 nan 8.190 nan 0.000 0.425 390 G N 2.879 111.711 108.800 0.055 0.000 2.132 390 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 390 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 390 G C 0.436 175.356 174.900 0.033 0.000 1.000 390 G CA 0.697 45.815 45.100 0.031 0.000 0.693 390 G HN 0.912 nan 8.290 nan 0.000 0.515 391 E N -0.804 119.422 120.200 0.042 0.000 2.288 391 E HA 0.114 4.464 4.350 -0.000 0.000 0.200 391 E C -0.036 176.582 176.600 0.030 0.000 0.880 391 E CA 0.219 56.640 56.400 0.035 0.000 0.971 391 E CB 0.449 30.173 29.700 0.039 0.000 0.954 391 E HN 0.165 nan 8.360 nan 0.000 0.489 392 D N 0.688 121.110 120.400 0.036 0.000 2.464 392 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 392 D C -2.067 174.251 176.300 0.030 0.000 1.104 392 D CA -2.536 51.481 54.000 0.028 0.000 0.883 392 D CB 1.718 42.533 40.800 0.026 0.000 1.050 392 D HN -0.052 nan 8.370 nan 0.000 0.524 393 P HA -0.097 nan 4.420 nan 0.000 0.219 393 P C 0.823 178.133 177.300 0.016 0.000 1.146 393 P CA 0.940 64.051 63.100 0.019 0.000 0.808 393 P CB 0.678 32.383 31.700 0.009 0.000 0.779 394 E N -0.847 119.359 120.200 0.009 0.000 2.033 394 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 394 E C 1.950 178.545 176.600 -0.007 0.000 0.979 394 E CA 0.541 56.941 56.400 0.000 0.000 0.802 394 E CB -1.039 28.660 29.700 -0.003 0.000 0.763 394 E HN 0.080 nan 8.360 nan 0.000 0.449 395 L N 1.062 122.281 121.223 -0.007 0.000 2.043 395 L HA -0.265 4.074 4.340 -0.000 0.000 0.212 395 L C 1.391 178.241 176.870 -0.033 0.000 1.075 395 L CA 1.527 56.352 54.840 -0.025 0.000 0.752 395 L CB -0.271 41.782 42.059 -0.009 0.000 0.891 395 L HN 0.227 nan 8.230 nan 0.000 0.432 396 D N -0.084 120.334 120.400 0.030 0.000 2.097 396 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 396 D C 2.124 178.471 176.300 0.077 0.000 0.989 396 D CA 1.494 55.562 54.000 0.114 0.000 0.827 396 D CB -0.013 40.870 40.800 0.139 0.000 0.966 396 D HN 0.400 nan 8.370 nan 0.000 0.456 397 A N 0.759 123.600 122.820 0.034 0.000 2.067 397 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 397 A C 2.027 179.599 177.584 -0.020 0.000 1.158 397 A CA 1.139 53.190 52.037 0.022 0.000 0.661 397 A CB -0.309 18.699 19.000 0.014 0.000 0.801 397 A HN 0.044 nan 8.150 nan 0.000 0.452 398 K N 0.255 120.617 120.400 -0.062 0.000 2.044 398 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 398 K C 1.991 178.485 176.600 -0.177 0.000 1.049 398 K CA 1.220 57.450 56.287 -0.095 0.000 0.945 398 K CB -0.230 32.215 32.500 -0.091 0.000 0.724 398 K HN 0.465 nan 8.250 nan 0.000 0.440 399 R N -1.122 119.175 120.500 -0.338 0.000 2.153 399 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 399 R C 0.316 176.159 176.300 -0.761 0.000 1.072 399 R CA 0.739 56.408 56.100 -0.718 0.000 0.990 399 R CB 0.150 29.689 30.300 -1.268 0.000 0.889 399 R HN 0.065 nan 8.270 nan 0.000 0.452 400 F N -1.457 118.497 119.950 0.007 0.000 2.692 400 F HA 0.374 4.901 4.527 -0.000 0.000 0.320 400 F C -0.164 175.639 175.800 0.006 0.000 1.123 400 F CA -1.586 56.419 58.000 0.009 0.000 0.961 400 F CB 1.060 40.066 39.000 0.011 0.000 1.383 400 F HN -0.394 nan 8.300 nan 0.000 0.483 401 R N 1.822 122.461 120.500 0.232 0.000 2.291 401 R HA 0.293 4.633 4.340 -0.000 0.000 0.333 401 R C -0.726 175.633 176.300 0.097 0.000 1.082 401 R CA -0.063 56.110 56.100 0.121 0.000 0.948 401 R CB 0.312 30.665 30.300 0.088 0.000 1.009 401 R HN 0.595 nan 8.270 nan 0.000 0.460 402 R N 2.735 123.278 120.500 0.071 0.000 2.445 402 R HA 0.252 4.592 4.340 -0.000 0.000 0.308 402 R C -0.373 175.934 176.300 0.012 0.000 0.961 402 R CA -0.520 55.603 56.100 0.038 0.000 0.862 402 R CB 1.202 31.528 30.300 0.044 0.000 1.144 402 R HN 0.786 nan 8.270 nan 0.000 0.447 403 T N 0.208 114.753 114.554 -0.014 0.000 2.788 403 T HA 0.197 4.547 4.350 -0.000 0.000 0.280 403 T C 1.543 176.230 174.700 -0.023 0.000 0.984 403 T CA 0.101 62.192 62.100 -0.016 0.000 0.972 403 T CB 1.257 70.109 68.868 -0.027 0.000 1.039 403 T HN 0.674 nan 8.240 nan 0.000 0.530 404 E N 0.089 120.280 120.200 -0.015 0.000 2.153 404 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 404 E C 2.299 178.882 176.600 -0.028 0.000 0.988 404 E CA 1.641 58.033 56.400 -0.014 0.000 0.811 404 E CB -1.038 28.660 29.700 -0.004 0.000 0.746 404 E HN 0.673 nan 8.360 nan 0.000 0.466 405 S N -1.813 113.860 115.700 -0.046 0.000 2.489 405 S HA 0.296 4.766 4.470 -0.000 0.000 0.228 405 S C 1.713 176.245 174.600 -0.114 0.000 0.995 405 S CA 1.408 59.565 58.200 -0.071 0.000 0.934 405 S CB -0.095 63.056 63.200 -0.083 0.000 0.771 405 S HN 1.445 nan 8.310 nan 0.000 0.522 406 G N 0.624 109.355 108.800 -0.114 0.000 2.154 406 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.186 406 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.186 406 G C -0.131 174.655 174.900 -0.191 0.000 1.000 406 G CA -0.220 44.807 45.100 -0.122 0.000 0.664 406 G HN 0.380 nan 8.290 nan 0.000 0.513 407 I N 1.320 121.740 120.570 -0.251 0.000 2.371 407 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 407 I C 0.812 176.845 176.117 -0.139 0.000 1.028 407 I CA -1.004 60.105 61.300 -0.319 0.000 1.345 407 I CB 0.641 38.368 38.000 -0.454 0.000 1.407 407 I HN 0.118 nan 8.210 nan 0.000 0.501 408 C N 7.373 126.610 119.300 -0.105 0.000 2.285 408 C HA 0.371 4.830 4.460 -0.000 0.000 0.335 408 C C 0.455 175.412 174.990 -0.055 0.000 1.267 408 C CA -0.703 58.287 59.018 -0.047 0.000 1.762 408 C CB 0.531 28.239 27.740 -0.052 0.000 2.365 408 C HN 0.579 nan 8.230 nan 0.000 0.527 409 L N 6.194 127.416 121.223 -0.003 0.000 2.281 409 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 409 L C -0.451 176.399 176.870 -0.034 0.000 1.074 409 L CA 0.444 55.290 54.840 0.011 0.000 0.817 409 L CB -0.044 42.045 42.059 0.050 0.000 1.168 409 L HN 0.584 nan 8.230 nan 0.000 0.434 410 I N 5.248 125.759 120.570 -0.099 0.000 2.382 410 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 410 I C 0.181 176.280 176.117 -0.029 0.000 1.002 410 I CA -0.449 60.747 61.300 -0.173 0.000 1.135 410 I CB 1.694 39.448 38.000 -0.411 0.000 1.288 410 I HN 0.729 nan 8.210 nan 0.000 0.448 411 T N 0.718 115.304 114.554 0.052 0.000 2.938 411 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 411 T C 0.533 175.284 174.700 0.085 0.000 1.028 411 T CA -0.547 61.592 62.100 0.065 0.000 1.005 411 T CB 2.130 71.041 68.868 0.072 0.000 1.157 411 T HN 0.454 nan 8.240 nan 0.000 0.550 412 Q N 1.198 121.042 119.800 0.073 0.000 2.167 412 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 412 Q C 1.293 177.341 176.000 0.080 0.000 0.970 412 Q CA 1.413 57.261 55.803 0.074 0.000 0.855 412 Q CB -0.719 28.058 28.738 0.064 0.000 0.911 412 Q HN 0.876 nan 8.270 nan 0.000 0.438 416 D N 2.773 123.217 120.400 0.074 0.000 2.144 416 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 416 D C 1.210 177.528 176.300 0.030 0.000 0.984 416 D CA 1.322 55.350 54.000 0.048 0.000 0.834 416 D CB 0.014 40.839 40.800 0.042 0.000 0.955 416 D HN 0.484 nan 8.370 nan 0.000 0.465 417 K N 0.627 121.040 120.400 0.022 0.000 3.001 417 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 417 K C 0.032 176.621 176.600 -0.019 0.000 1.290 417 K CA -0.068 56.219 56.287 0.001 0.000 1.252 417 K CB 0.047 32.544 32.500 -0.005 0.000 1.656 417 K HN 0.013 nan 8.250 nan 0.000 0.351 418 L N 0.000 121.218 121.223 -0.009 0.000 2.949 418 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 418 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 418 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 418 L HN 0.000 nan 8.230 nan 0.000 0.502