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 2e7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERPISEAYF QEAKRHIPGG VSSPVRAFKA VGGTPPFLVR GEGAYVWDAD DATA SEQUENCE GNRYLDYVMS WGPLILGHAH PKVLARVRET LERGLTFGAP SPLEVALAKK DATA SEQUENCE VKRAYPFVDL VRFVNSGTEA TMSALRLARG YTGRPYIVKF RGNYHGHADG DATA SEQUENCE LLVEAGSGAL TLGVPSSAGV PEEYAKLTLV LEYNDPEGLR EVLKRRGEEI DATA SEQUENCE AAIIFEPVVG NAGVLVPTED FLKALHEAKA YGVLLIADEV MTGFRLAFGG DATA SEQUENCE ATELLGLKPD LVTLGKILGG GLPAAAYAGR REIMEKVAPL GPVYQAGTLS DATA SEQUENCE GNPLAMAAGL ATLELLEENP GYYAYLEDLG ARLEAGLKEV LKEKGLPHTV DATA SEQUENCE NRVGSMITVF FTEGPVVTFQ DARRTDTELF KRFFHGLLDR GIYWPPSNFE DATA SEQUENCE AAFLSVAHRE EDVEKTLEAL RKAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 E N 4.142 124.367 120.200 0.040 0.000 2.249 2 E HA 0.501 4.854 4.350 0.006 0.000 0.280 2 E C -0.663 175.981 176.600 0.073 0.000 1.016 2 E CA -0.575 55.856 56.400 0.052 0.000 0.830 2 E CB 1.178 30.899 29.700 0.035 0.000 1.081 2 E HN 0.567 nan 8.360 nan 0.000 0.395 3 R N 2.399 122.952 120.500 0.088 0.000 2.627 3 R HA 0.211 4.554 4.340 0.006 0.000 0.251 3 R C -2.438 173.917 176.300 0.091 0.000 1.524 3 R CA -1.282 54.882 56.100 0.107 0.000 1.606 3 R CB 0.406 30.797 30.300 0.152 0.000 1.396 3 R HN 0.260 nan 8.270 nan 0.000 0.724 4 P HA -0.125 nan 4.420 nan 0.000 0.217 4 P C 1.276 178.595 177.300 0.032 0.000 1.150 4 P CA 0.794 63.920 63.100 0.044 0.000 0.832 4 P CB 0.226 31.942 31.700 0.028 0.000 0.787 5 I N -0.097 120.502 120.570 0.049 0.000 2.286 5 I HA -0.108 4.065 4.170 0.006 0.000 0.245 5 I C 2.372 178.538 176.117 0.082 0.000 1.104 5 I CA 1.301 62.627 61.300 0.043 0.000 1.397 5 I CB -1.882 36.178 38.000 0.101 0.000 1.072 5 I HN -0.041 nan 8.210 nan 0.000 0.417 6 S N 0.480 116.251 115.700 0.119 0.000 2.382 6 S HA -0.176 4.297 4.470 0.006 0.000 0.228 6 S C 1.861 176.489 174.600 0.046 0.000 1.027 6 S CA 1.134 59.389 58.200 0.092 0.000 0.991 6 S CB -0.148 63.173 63.200 0.203 0.000 0.823 6 S HN 0.475 nan 8.310 nan 0.000 0.469 7 E N 1.091 121.340 120.200 0.082 0.000 2.077 7 E HA -0.121 4.233 4.350 0.006 0.000 0.193 7 E C 2.327 178.970 176.600 0.071 0.000 0.989 7 E CA 1.072 57.540 56.400 0.114 0.000 0.800 7 E CB -0.225 29.530 29.700 0.091 0.000 0.746 7 E HN 0.514 nan 8.360 nan 0.000 0.452 8 A N 0.361 123.164 122.820 -0.028 0.000 1.898 8 A HA -0.178 4.145 4.320 0.006 0.000 0.216 8 A C 1.832 179.308 177.584 -0.180 0.000 1.181 8 A CA 1.151 53.119 52.037 -0.115 0.000 0.620 8 A CB -0.688 18.196 19.000 -0.193 0.000 0.819 8 A HN 0.249 nan 8.150 nan 0.000 0.442 9 Y N -1.794 118.338 120.300 -0.280 0.000 2.181 9 Y HA -0.157 4.396 4.550 0.006 0.000 0.288 9 Y C 2.130 177.826 175.900 -0.340 0.000 1.146 9 Y CA 1.502 59.292 58.100 -0.516 0.000 1.164 9 Y CB -0.580 37.131 38.460 -1.248 0.000 0.982 9 Y HN 0.410 nan 8.280 nan 0.000 0.515 10 F N 0.871 120.702 119.950 -0.198 0.000 2.134 10 F HA -0.231 4.299 4.527 0.006 0.000 0.299 10 F C 2.541 178.404 175.800 0.105 0.000 1.097 10 F CA 1.917 60.022 58.000 0.176 0.000 1.264 10 F CB -0.765 38.383 39.000 0.246 0.000 1.001 10 F HN 0.123 nan 8.300 nan 0.000 0.479 11 Q N -0.167 119.657 119.800 0.040 0.000 2.084 11 Q HA -0.264 4.079 4.340 0.006 0.000 0.202 11 Q C 2.156 178.094 176.000 -0.103 0.000 0.978 11 Q CA 1.937 57.690 55.803 -0.083 0.000 0.844 11 Q CB -0.230 28.487 28.738 -0.034 0.000 0.898 11 Q HN 0.430 nan 8.270 nan 0.000 0.426 12 E N 0.247 120.417 120.200 -0.049 0.000 2.072 12 E HA -0.116 4.238 4.350 0.006 0.000 0.191 12 E C 1.725 178.324 176.600 -0.002 0.000 0.985 12 E CA 1.468 57.851 56.400 -0.028 0.000 0.801 12 E CB -0.373 29.344 29.700 0.028 0.000 0.750 12 E HN 0.442 nan 8.360 nan 0.000 0.452 13 A N 0.999 123.890 122.820 0.119 0.000 1.908 13 A HA -0.244 4.079 4.320 0.006 0.000 0.218 13 A C 2.054 179.642 177.584 0.008 0.000 1.181 13 A CA 1.938 54.092 52.037 0.195 0.000 0.627 13 A CB -0.536 18.714 19.000 0.416 0.000 0.818 13 A HN 0.243 nan 8.150 nan 0.000 0.445 14 K N -0.668 119.644 120.400 -0.146 0.000 2.280 14 K HA -0.104 4.219 4.320 0.006 0.000 0.202 14 K C 1.988 178.469 176.600 -0.198 0.000 1.047 14 K CA 1.207 57.372 56.287 -0.203 0.000 0.942 14 K CB -0.131 32.187 32.500 -0.304 0.000 0.739 14 K HN 0.461 nan 8.250 nan 0.000 0.457 15 R N -0.385 119.921 120.500 -0.323 0.000 2.236 15 R HA -0.007 4.336 4.340 0.006 0.000 0.208 15 R C 1.169 177.169 176.300 -0.500 0.000 1.036 15 R CA 0.755 56.575 56.100 -0.467 0.000 1.001 15 R CB 0.096 29.988 30.300 -0.679 0.000 0.896 15 R HN 0.341 nan 8.270 nan 0.000 0.464 16 H N -1.402 117.678 119.070 0.018 0.000 3.241 16 H HA 0.336 4.895 4.556 0.006 0.000 0.260 16 H C 0.250 175.600 175.328 0.035 0.000 1.084 16 H CA 0.087 56.153 56.048 0.030 0.000 1.203 16 H CB 1.236 31.026 29.762 0.045 0.000 1.524 16 H HN -0.012 nan 8.280 nan 0.000 0.521 17 I N 2.433 123.068 120.570 0.108 0.000 2.619 17 I HA 0.263 4.436 4.170 0.006 0.000 0.292 17 I C -2.602 173.538 176.117 0.039 0.000 1.100 17 I CA -2.300 59.052 61.300 0.086 0.000 1.043 17 I CB 2.962 41.032 38.000 0.116 0.000 1.239 17 I HN -0.287 nan 8.210 nan 0.000 0.420 18 P HA 0.073 nan 4.420 nan 0.000 0.260 18 P C 0.850 178.163 177.300 0.023 0.000 1.207 18 P CA 0.737 63.848 63.100 0.017 0.000 0.780 18 P CB 0.263 31.974 31.700 0.018 0.000 0.789 19 G N 3.518 112.317 108.800 -0.002 0.000 2.184 19 G HA2 -0.197 3.766 3.960 0.006 0.000 0.264 19 G HA3 -0.197 3.766 3.960 0.006 0.000 0.264 19 G C 0.923 175.831 174.900 0.013 0.000 0.975 19 G CA 0.382 45.489 45.100 0.012 0.000 0.642 19 G HN 0.996 nan 8.290 nan 0.000 0.536 20 G N -2.468 106.335 108.800 0.005 0.000 2.179 20 G HA2 0.125 4.089 3.960 0.006 0.000 0.260 20 G HA3 0.125 4.089 3.960 0.006 0.000 0.260 20 G C 0.926 175.954 174.900 0.213 0.000 0.977 20 G CA 1.704 46.847 45.100 0.071 0.000 0.641 20 G HN 2.430 nan 8.290 nan 0.000 0.533 21 V N -4.026 115.980 119.914 0.154 0.000 3.130 21 V HA 0.908 5.031 4.120 0.006 0.000 0.310 21 V C 0.825 176.962 176.094 0.071 0.000 1.158 21 V CA 0.373 62.744 62.300 0.118 0.000 1.029 21 V CB 1.530 33.431 31.823 0.131 0.000 1.057 21 V HN 0.268 nan 8.190 nan 0.000 0.436 22 S N 0.667 116.396 115.700 0.050 0.000 2.528 22 S HA 0.250 4.723 4.470 0.006 0.000 0.219 22 S C 0.715 175.320 174.600 0.008 0.000 0.985 22 S CA 0.826 59.046 58.200 0.033 0.000 0.914 22 S CB 0.077 63.299 63.200 0.036 0.000 0.776 22 S HN 0.928 nan 8.310 nan 0.000 0.526 23 S N 0.270 115.972 115.700 0.004 0.000 2.614 23 S HA 0.422 4.895 4.470 0.006 0.000 0.275 23 S C -2.294 172.289 174.600 -0.028 0.000 1.161 23 S CA -1.525 56.651 58.200 -0.040 0.000 0.969 23 S CB 1.392 64.546 63.200 -0.075 0.000 1.059 23 S HN -0.164 nan 8.310 nan 0.000 0.482 24 P HA -0.199 nan 4.420 nan 0.000 0.221 24 P C 1.536 178.839 177.300 0.005 0.000 1.160 24 P CA 1.185 64.272 63.100 -0.022 0.000 0.933 24 P CB 0.029 31.689 31.700 -0.067 0.000 0.793 25 V N -0.118 119.760 119.914 -0.061 0.000 2.453 25 V HA -0.295 3.829 4.120 0.006 0.000 0.252 25 V C 2.184 178.355 176.094 0.128 0.000 1.068 25 V CA 1.886 64.170 62.300 -0.026 0.000 1.070 25 V CB -0.823 30.886 31.823 -0.190 0.000 0.664 25 V HN 0.080 nan 8.190 nan 0.000 0.461 26 R N 0.133 120.718 120.500 0.141 0.000 2.241 26 R HA 0.007 4.351 4.340 0.006 0.000 0.224 26 R C 2.080 178.518 176.300 0.229 0.000 1.101 26 R CA 1.060 57.301 56.100 0.236 0.000 0.995 26 R CB -0.457 29.931 30.300 0.147 0.000 0.870 26 R HN 0.590 nan 8.270 nan 0.000 0.463 27 A N 0.267 123.224 122.820 0.229 0.000 2.235 27 A HA -0.009 4.314 4.320 0.006 0.000 0.208 27 A C 0.174 177.969 177.584 0.352 0.000 1.172 27 A CA 0.080 52.282 52.037 0.276 0.000 0.786 27 A CB -0.291 18.882 19.000 0.288 0.000 0.804 27 A HN 0.369 nan 8.150 nan 0.000 0.479 28 F N -1.893 118.078 119.950 0.035 0.000 3.034 28 F HA -0.259 4.271 4.527 0.006 0.000 0.286 28 F C 1.450 177.281 175.800 0.050 0.000 0.804 28 F CA 0.782 58.784 58.000 0.003 0.000 1.161 28 F CB -1.679 37.330 39.000 0.014 0.000 1.317 28 F HN 0.233 nan 8.300 nan 0.000 0.453 29 K N -0.208 120.322 120.400 0.216 0.000 2.097 29 K HA 0.031 4.354 4.320 0.006 0.000 0.206 29 K C 2.191 178.856 176.600 0.108 0.000 1.049 29 K CA 1.256 57.640 56.287 0.161 0.000 0.933 29 K CB -0.484 32.092 32.500 0.127 0.000 0.717 29 K HN 0.438 nan 8.250 nan 0.000 0.442 30 A N 0.943 123.798 122.820 0.058 0.000 2.066 30 A HA -0.075 4.248 4.320 0.006 0.000 0.218 30 A C 2.101 179.708 177.584 0.039 0.000 1.157 30 A CA 1.644 53.709 52.037 0.045 0.000 0.670 30 A CB -0.207 18.806 19.000 0.021 0.000 0.804 30 A HN 0.178 nan 8.150 nan 0.000 0.453 31 V N -5.020 114.870 119.914 -0.041 0.000 3.604 31 V HA 0.577 4.700 4.120 0.006 0.000 0.277 31 V C 0.985 177.232 176.094 0.255 0.000 1.399 31 V CA 0.305 62.587 62.300 -0.030 0.000 1.034 31 V CB -0.942 30.522 31.823 -0.599 0.000 0.824 31 V HN 1.645 nan 8.190 nan 0.000 0.439 32 G N -0.363 108.589 108.800 0.253 0.000 2.758 32 G HA2 0.404 4.367 3.960 0.006 0.000 0.686 32 G HA3 0.404 4.367 3.960 0.006 0.000 0.686 32 G C 0.436 175.627 174.900 0.484 0.000 1.389 32 G CA -0.221 45.073 45.100 0.323 0.000 0.845 32 G HN 2.489 nan 8.290 nan 0.000 0.572 33 G N -1.357 107.656 108.800 0.355 0.000 2.710 33 G HA2 0.409 4.372 3.960 0.006 0.000 0.668 33 G HA3 0.409 4.372 3.960 0.006 0.000 0.668 33 G C -0.107 174.954 174.900 0.270 0.000 1.320 33 G CA 0.440 45.752 45.100 0.353 0.000 0.860 33 G HN 2.074 nan 8.290 nan 0.000 0.538 34 T N 3.829 118.451 114.554 0.113 0.000 2.799 34 T HA 0.643 4.997 4.350 0.006 0.000 0.286 34 T C -1.970 172.385 174.700 -0.574 0.000 0.973 34 T CA -0.428 61.529 62.100 -0.239 0.000 1.035 34 T CB 1.861 70.706 68.868 -0.039 0.000 0.932 34 T HN 0.626 nan 8.240 nan 0.000 0.469 35 P HA 0.311 nan 4.420 nan 0.000 0.276 35 P C -2.875 174.130 177.300 -0.492 0.000 1.230 35 P CA -1.850 60.367 63.100 -1.471 0.000 0.776 35 P CB 0.130 30.982 31.700 -1.414 0.000 0.888 36 P HA 0.173 nan 4.420 nan 0.000 0.271 36 P C -0.625 176.713 177.300 0.063 0.000 1.216 36 P CA 0.280 63.406 63.100 0.044 0.000 0.771 36 P CB 0.078 31.787 31.700 0.015 0.000 0.864 37 F N 3.029 122.947 119.950 -0.053 0.000 2.413 37 F HA 0.218 4.749 4.527 0.006 0.000 0.359 37 F C 0.604 176.367 175.800 -0.062 0.000 1.122 37 F CA -0.082 57.878 58.000 -0.067 0.000 1.160 37 F CB -0.074 38.861 39.000 -0.109 0.000 1.146 37 F HN 0.028 nan 8.300 nan 0.000 0.514 38 L N 5.130 126.346 121.223 -0.012 0.000 2.331 38 L HA 0.291 4.634 4.340 0.006 0.000 0.278 38 L C 0.920 177.799 176.870 0.014 0.000 1.106 38 L CA -0.383 54.441 54.840 -0.027 0.000 0.824 38 L CB 1.095 43.075 42.059 -0.132 0.000 1.142 38 L HN 0.586 nan 8.230 nan 0.000 0.443 39 V N 0.253 120.198 119.914 0.052 0.000 3.548 39 V HA 0.383 4.507 4.120 0.006 0.000 0.279 39 V C 0.355 176.473 176.094 0.040 0.000 1.446 39 V CA -0.210 62.114 62.300 0.041 0.000 1.023 39 V CB 0.326 32.175 31.823 0.043 0.000 0.820 39 V HN 0.883 nan 8.190 nan 0.000 0.438 40 R N -0.343 120.205 120.500 0.080 0.000 2.629 40 R HA 0.655 4.998 4.340 0.006 0.000 0.266 40 R C -0.982 175.413 176.300 0.159 0.000 1.051 40 R CA 0.126 56.273 56.100 0.078 0.000 0.895 40 R CB 2.065 32.357 30.300 -0.013 0.000 1.246 40 R HN 0.445 nan 8.270 nan 0.000 0.459 41 G N 1.336 110.185 108.800 0.083 0.000 2.706 41 G HA2 0.472 4.435 3.960 0.006 0.000 0.297 41 G HA3 0.472 4.435 3.960 0.006 0.000 0.297 41 G C -1.793 173.219 174.900 0.187 0.000 1.403 41 G CA -0.377 44.695 45.100 -0.047 0.000 0.954 41 G HN 0.505 nan 8.290 nan 0.000 0.500 42 E N 0.857 121.242 120.200 0.309 0.000 2.343 42 E HA 0.482 4.835 4.350 0.006 0.000 0.288 42 E C 0.680 177.442 176.600 0.270 0.000 0.907 42 E CA 0.228 56.804 56.400 0.295 0.000 0.792 42 E CB 1.125 31.000 29.700 0.291 0.000 1.275 42 E HN 1.709 nan 8.360 nan 0.000 0.402 43 G N 3.316 112.238 108.800 0.202 0.000 2.596 43 G HA2 -0.404 3.560 3.960 0.006 0.000 0.304 43 G HA3 -0.404 3.560 3.960 0.006 0.000 0.304 43 G C 0.744 175.695 174.900 0.085 0.000 1.189 43 G CA 0.470 45.643 45.100 0.121 0.000 0.986 43 G HN 1.081 nan 8.290 nan 0.000 0.548 44 A N -0.655 122.107 122.820 -0.098 0.000 2.379 44 A HA 0.665 4.989 4.320 0.006 0.000 0.236 44 A C 0.261 177.460 177.584 -0.641 0.000 1.272 44 A CA 0.577 52.302 52.037 -0.520 0.000 0.886 44 A CB -0.000 18.253 19.000 -1.245 0.000 0.962 44 A HN 0.667 nan 8.150 nan 0.000 0.504 45 Y N -1.174 119.014 120.300 -0.187 0.000 2.509 45 Y HA 0.532 5.085 4.550 0.005 0.000 0.341 45 Y C 0.072 175.683 175.900 -0.481 0.000 1.038 45 Y CA -0.965 56.904 58.100 -0.385 0.000 1.089 45 Y CB 2.238 40.366 38.460 -0.554 0.000 1.241 45 Y HN 0.135 nan 8.280 nan 0.000 0.468 46 V N -1.893 117.740 119.914 -0.469 0.000 3.078 46 V HA 0.607 4.731 4.120 0.006 0.000 0.311 46 V C -1.545 174.337 176.094 -0.353 0.000 1.138 46 V CA -1.270 60.815 62.300 -0.359 0.000 1.007 46 V CB 2.489 34.074 31.823 -0.397 0.000 1.045 46 V HN 0.791 nan 8.190 nan 0.000 0.432 47 W N 1.419 122.700 121.300 -0.032 0.000 2.736 47 W HA 0.546 5.209 4.660 0.005 0.000 0.335 47 W C -0.838 175.709 176.519 0.047 0.000 1.059 47 W CA -0.268 57.100 57.345 0.039 0.000 1.226 47 W CB 2.477 31.932 29.460 -0.008 0.000 1.416 47 W HN 0.969 nan 8.180 nan 0.000 0.505 48 D N -0.130 120.465 120.400 0.325 0.000 2.529 48 D HA 0.417 5.061 4.640 0.006 0.000 0.273 48 D C 1.015 177.442 176.300 0.213 0.000 1.197 48 D CA -0.572 53.572 54.000 0.240 0.000 1.070 48 D CB 0.285 41.260 40.800 0.292 0.000 1.134 48 D HN 0.259 nan 8.370 nan 0.000 0.590 49 A N -0.600 122.333 122.820 0.188 0.000 2.125 49 A HA -0.127 4.196 4.320 0.006 0.000 0.219 49 A C 1.211 178.890 177.584 0.159 0.000 1.156 49 A CA 1.121 53.258 52.037 0.165 0.000 0.671 49 A CB -0.553 18.557 19.000 0.184 0.000 0.794 49 A HN 0.565 nan 8.150 nan 0.000 0.459 50 D N -1.449 119.047 120.400 0.160 0.000 2.340 50 D HA 0.255 4.899 4.640 0.006 0.000 0.217 50 D C 1.293 177.661 176.300 0.113 0.000 1.081 50 D CA 0.867 54.941 54.000 0.123 0.000 0.842 50 D CB 0.315 41.184 40.800 0.115 0.000 0.934 50 D HN 0.548 nan 8.370 nan 0.000 0.511 51 G N 1.589 110.480 108.800 0.152 0.000 2.179 51 G HA2 -0.249 3.714 3.960 0.006 0.000 0.260 51 G HA3 -0.249 3.714 3.960 0.006 0.000 0.260 51 G C 0.296 175.313 174.900 0.196 0.000 0.977 51 G CA -0.387 44.822 45.100 0.180 0.000 0.641 51 G HN 0.204 nan 8.290 nan 0.000 0.533 52 N N 0.436 119.191 118.700 0.093 0.000 2.513 52 N HA 0.319 5.062 4.740 0.006 0.000 0.268 52 N C 0.402 175.725 175.510 -0.312 0.000 1.180 52 N CA 0.076 53.042 53.050 -0.140 0.000 0.948 52 N CB 0.988 39.322 38.487 -0.254 0.000 1.083 52 N HN 0.588 nan 8.380 nan 0.000 0.455 53 R N 2.086 122.281 120.500 -0.509 0.000 2.407 53 R HA 0.338 4.682 4.340 0.006 0.000 0.303 53 R C -1.240 174.660 176.300 -0.667 0.000 0.981 53 R CA -0.406 55.241 56.100 -0.755 0.000 0.905 53 R CB 0.545 30.453 30.300 -0.654 0.000 1.099 53 R HN 0.462 nan 8.270 nan 0.000 0.459 54 Y N 3.050 123.140 120.300 -0.349 0.000 2.477 54 Y HA 0.294 4.848 4.550 0.005 0.000 0.347 54 Y C -0.565 175.222 175.900 -0.188 0.000 0.981 54 Y CA -1.179 56.821 58.100 -0.167 0.000 1.033 54 Y CB 1.612 39.978 38.460 -0.158 0.000 1.245 54 Y HN 0.436 nan 8.280 nan 0.000 0.455 55 L N 3.435 124.629 121.223 -0.048 0.000 2.360 55 L HA 0.338 4.681 4.340 0.006 0.000 0.276 55 L C -0.456 176.226 176.870 -0.313 0.000 1.121 55 L CA 0.012 54.509 54.840 -0.572 0.000 0.845 55 L CB 0.216 42.050 42.059 -0.375 0.000 1.143 55 L HN 0.592 nan 8.230 nan 0.000 0.452 56 D N 3.708 123.862 120.400 -0.411 0.000 2.317 56 D HA 0.131 4.775 4.640 0.006 0.000 0.234 56 D C -0.239 175.995 176.300 -0.111 0.000 1.112 56 D CA 0.114 54.055 54.000 -0.098 0.000 0.840 56 D CB 0.620 41.411 40.800 -0.014 0.000 1.078 56 D HN 0.532 nan 8.370 nan 0.000 0.486 57 Y N 2.245 122.608 120.300 0.106 0.000 2.467 57 Y HA 0.107 4.660 4.550 0.005 0.000 0.250 57 Y C 1.869 177.646 175.900 -0.206 0.000 1.155 57 Y CA -0.046 58.006 58.100 -0.080 0.000 1.249 57 Y CB 0.635 38.955 38.460 -0.233 0.000 1.146 57 Y HN 0.307 nan 8.280 nan 0.000 0.524 58 V N -0.878 119.018 119.914 -0.030 0.000 2.446 58 V HA -0.169 3.954 4.120 0.006 0.000 0.244 58 V C 1.216 177.197 176.094 -0.189 0.000 1.039 58 V CA 0.806 62.937 62.300 -0.282 0.000 1.045 58 V CB -0.334 31.233 31.823 -0.427 0.000 0.681 58 V HN 0.372 nan 8.190 nan 0.000 0.459 59 M N -0.007 119.550 119.600 -0.072 0.000 2.206 59 M HA -0.222 4.261 4.480 0.006 0.000 0.197 59 M C 0.859 177.027 176.300 -0.219 0.000 0.375 59 M CA 1.071 56.287 55.300 -0.139 0.000 0.410 59 M CB -2.837 29.689 32.600 -0.125 0.000 1.204 59 M HN 0.600 nan 8.290 nan 0.000 0.932 60 S N -1.456 114.133 115.700 -0.184 0.000 3.521 60 S HA -0.191 4.282 4.470 0.006 0.000 0.328 60 S C 0.237 174.849 174.600 0.020 0.000 1.165 60 S CA 1.990 60.143 58.200 -0.077 0.000 0.941 60 S CB -1.504 61.712 63.200 0.026 0.000 0.951 60 S HN 0.791 nan 8.310 nan 0.000 0.539 61 W N -2.816 118.469 121.300 -0.025 0.000 4.034 61 W HA -0.160 4.504 4.660 0.006 0.000 0.345 61 W C 1.276 177.474 176.519 -0.535 0.000 1.308 61 W CA 0.536 57.839 57.345 -0.069 0.000 0.740 61 W CB -1.885 27.608 29.460 0.055 0.000 2.404 61 W HN 1.395 nan 8.180 nan 0.000 1.353 62 G N -4.101 104.195 108.800 -0.840 0.000 2.481 62 G HA2 -0.239 3.724 3.960 0.006 0.000 0.200 62 G HA3 -0.239 3.724 3.960 0.006 0.000 0.200 62 G C -0.614 174.056 174.900 -0.384 0.000 1.012 62 G CA -0.015 44.506 45.100 -0.966 0.000 0.676 62 G HN 0.201 nan 8.290 nan 0.000 0.488 63 P HA 0.160 nan 4.420 nan 0.000 0.221 63 P C 1.176 178.414 177.300 -0.104 0.000 1.150 63 P CA 0.622 63.667 63.100 -0.092 0.000 0.800 63 P CB -0.056 31.621 31.700 -0.040 0.000 0.787 64 L N -0.151 120.972 121.223 -0.166 0.000 2.873 64 L HA 0.202 4.546 4.340 0.006 0.000 0.236 64 L C 1.687 178.489 176.870 -0.114 0.000 1.375 64 L CA -0.107 54.635 54.840 -0.164 0.000 1.239 64 L CB -0.640 41.234 42.059 -0.308 0.000 1.603 64 L HN -0.023 nan 8.230 nan 0.000 0.430 65 I N 0.197 120.730 120.570 -0.062 0.000 2.454 65 I HA -0.232 3.942 4.170 0.006 0.000 0.254 65 I C 1.771 177.872 176.117 -0.027 0.000 1.156 65 I CA 1.377 62.667 61.300 -0.017 0.000 1.433 65 I CB 0.317 38.340 38.000 0.038 0.000 1.082 65 I HN 0.492 nan 8.210 nan 0.000 0.432 66 L N 0.942 122.148 121.223 -0.030 0.000 2.591 66 L HA 0.303 4.647 4.340 0.006 0.000 0.228 66 L C 0.933 177.833 176.870 0.050 0.000 1.133 66 L CA 0.303 55.138 54.840 -0.009 0.000 0.880 66 L CB -0.936 41.107 42.059 -0.027 0.000 1.033 66 L HN 0.470 nan 8.230 nan 0.000 0.450 67 G N -0.543 108.255 108.800 -0.003 0.000 2.712 67 G HA2 -0.182 3.782 3.960 0.006 0.000 0.683 67 G HA3 -0.182 3.782 3.960 0.006 0.000 0.683 67 G C -0.533 174.348 174.900 -0.031 0.000 1.320 67 G CA -0.928 44.167 45.100 -0.009 0.000 0.847 67 G HN 0.163 nan 8.290 nan 0.000 0.553 68 H N 0.264 119.361 119.070 0.045 0.000 2.815 68 H HA 0.426 4.986 4.556 0.005 0.000 0.350 68 H C 1.422 176.792 175.328 0.071 0.000 1.080 68 H CA 1.272 57.354 56.048 0.057 0.000 1.433 68 H CB 0.957 30.759 29.762 0.067 0.000 1.432 68 H HN 2.055 nan 8.280 nan 0.000 0.592 69 A N 2.719 125.654 122.820 0.192 0.000 2.511 69 A HA -0.236 4.087 4.320 0.006 0.000 0.297 69 A C 0.563 178.216 177.584 0.115 0.000 1.476 69 A CA 0.866 52.983 52.037 0.133 0.000 0.757 69 A CB -2.282 16.785 19.000 0.110 0.000 1.072 69 A HN 0.801 nan 8.150 nan 0.000 0.413 70 H N 0.501 119.594 119.070 0.038 0.000 3.004 70 H HA 0.153 4.712 4.556 0.005 0.000 0.316 70 H C -1.169 174.172 175.328 0.022 0.000 1.014 70 H CA -0.649 55.414 56.048 0.025 0.000 1.454 70 H CB 0.728 30.498 29.762 0.014 0.000 1.472 70 H HN 0.217 nan 8.280 nan 0.000 0.571 71 P HA -0.181 nan 4.420 nan 0.000 0.216 71 P C 1.177 178.566 177.300 0.149 0.000 1.157 71 P CA 1.963 65.074 63.100 0.018 0.000 0.880 71 P CB 0.305 31.951 31.700 -0.089 0.000 0.791 72 K N -0.806 119.803 120.400 0.348 0.000 2.097 72 K HA -0.053 4.270 4.320 0.006 0.000 0.205 72 K C 1.965 178.642 176.600 0.128 0.000 1.050 72 K CA 1.142 57.561 56.287 0.220 0.000 0.938 72 K CB -0.736 31.894 32.500 0.217 0.000 0.718 72 K HN 0.029 nan 8.250 nan 0.000 0.442 73 V N 2.012 122.015 119.914 0.148 0.000 2.307 73 V HA -0.214 3.910 4.120 0.006 0.000 0.245 73 V C 2.239 178.366 176.094 0.054 0.000 1.045 73 V CA 1.504 63.834 62.300 0.050 0.000 1.024 73 V CB -0.432 31.409 31.823 0.029 0.000 0.651 73 V HN 0.274 nan 8.190 nan 0.000 0.449 74 L N 0.140 121.410 121.223 0.078 0.000 2.083 74 L HA -0.166 4.177 4.340 0.006 0.000 0.209 74 L C 2.755 179.647 176.870 0.037 0.000 1.083 74 L CA 1.533 56.404 54.840 0.051 0.000 0.752 74 L CB -0.851 41.238 42.059 0.050 0.000 0.899 74 L HN 0.388 nan 8.230 nan 0.000 0.433 75 A N 0.178 123.024 122.820 0.043 0.000 1.902 75 A HA -0.258 4.065 4.320 0.006 0.000 0.217 75 A C 2.356 179.953 177.584 0.022 0.000 1.181 75 A CA 1.825 53.880 52.037 0.030 0.000 0.623 75 A CB -0.460 18.560 19.000 0.034 0.000 0.818 75 A HN 0.256 nan 8.150 nan 0.000 0.443 76 R N -0.342 120.171 120.500 0.021 0.000 2.096 76 R HA -0.060 4.284 4.340 0.006 0.000 0.235 76 R C 1.854 178.158 176.300 0.007 0.000 1.127 76 R CA 1.806 57.912 56.100 0.010 0.000 0.968 76 R CB -0.829 29.471 30.300 0.001 0.000 0.861 76 R HN 0.293 nan 8.270 nan 0.000 0.440 77 V N 0.673 120.592 119.914 0.008 0.000 2.358 77 V HA -0.198 3.925 4.120 0.006 0.000 0.246 77 V C 2.292 178.391 176.094 0.008 0.000 1.047 77 V CA 1.986 64.290 62.300 0.005 0.000 1.035 77 V CB -0.474 31.352 31.823 0.006 0.000 0.658 77 V HN 0.326 nan 8.190 nan 0.000 0.452 78 R N -0.004 120.502 120.500 0.011 0.000 2.083 78 R HA -0.235 4.108 4.340 0.006 0.000 0.237 78 R C 2.416 178.723 176.300 0.012 0.000 1.137 78 R CA 1.987 58.094 56.100 0.010 0.000 0.951 78 R CB -0.398 29.908 30.300 0.011 0.000 0.851 78 R HN 0.661 nan 8.270 nan 0.000 0.434 79 E N 0.111 120.319 120.200 0.013 0.000 2.051 79 E HA -0.167 4.186 4.350 0.006 0.000 0.192 79 E C 1.513 178.126 176.600 0.022 0.000 0.991 79 E CA 1.760 58.169 56.400 0.015 0.000 0.799 79 E CB 0.094 29.802 29.700 0.013 0.000 0.748 79 E HN 0.229 nan 8.360 nan 0.000 0.449 80 T N 2.047 116.614 114.554 0.022 0.000 2.746 80 T HA -0.158 4.196 4.350 0.006 0.000 0.267 80 T C 1.902 176.626 174.700 0.040 0.000 1.039 80 T CA 1.515 63.636 62.100 0.035 0.000 1.142 80 T CB -0.354 68.529 68.868 0.025 0.000 0.866 80 T HN 0.319 nan 8.240 nan 0.000 0.444 81 L N 0.978 122.212 121.223 0.018 0.000 2.131 81 L HA 0.046 4.389 4.340 0.006 0.000 0.210 81 L C 2.061 178.941 176.870 0.015 0.000 1.092 81 L CA 1.620 56.464 54.840 0.006 0.000 0.759 81 L CB -0.919 41.137 42.059 -0.004 0.000 0.903 81 L HN -0.047 nan 8.230 nan 0.000 0.435 82 E N 1.063 121.278 120.200 0.025 0.000 2.204 82 E HA -0.167 4.186 4.350 0.006 0.000 0.195 82 E C 2.275 178.907 176.600 0.052 0.000 0.990 82 E CA 1.142 57.560 56.400 0.029 0.000 0.821 82 E CB -0.267 29.448 29.700 0.025 0.000 0.750 82 E HN 0.662 nan 8.360 nan 0.000 0.477 83 R N -0.192 120.358 120.500 0.084 0.000 2.276 83 R HA 0.147 4.490 4.340 0.006 0.000 0.203 83 R C 0.680 177.126 176.300 0.244 0.000 1.017 83 R CA 0.687 56.879 56.100 0.153 0.000 1.010 83 R CB 0.402 30.805 30.300 0.173 0.000 0.900 83 R HN 0.093 nan 8.270 nan 0.000 0.469 84 G N -0.635 108.226 108.800 0.101 0.000 2.326 84 G HA2 -0.080 3.884 3.960 0.006 0.000 0.478 84 G HA3 -0.080 3.884 3.960 0.006 0.000 0.478 84 G C -0.085 174.659 174.900 -0.260 0.000 1.551 84 G CA -0.988 44.060 45.100 -0.086 0.000 0.946 84 G HN 0.013 nan 8.290 nan 0.000 0.671 85 L N -0.295 120.756 121.223 -0.288 0.000 2.313 85 L HA 0.295 4.639 4.340 0.006 0.000 0.214 85 L C 1.479 178.141 176.870 -0.345 0.000 1.119 85 L CA 1.616 56.311 54.840 -0.242 0.000 0.809 85 L CB 0.077 42.045 42.059 -0.151 0.000 0.933 85 L HN 0.759 nan 8.230 nan 0.000 0.449 86 T N -2.570 111.618 114.554 -0.609 0.000 2.886 86 T HA 0.418 4.771 4.350 0.006 0.000 0.330 86 T C -0.778 173.413 174.700 -0.847 0.000 1.488 86 T CA -0.498 61.273 62.100 -0.548 0.000 1.054 86 T CB 1.130 69.853 68.868 -0.240 0.000 1.348 86 T HN -0.069 nan 8.240 nan 0.000 0.489 87 F N 0.987 120.934 119.950 -0.004 0.000 2.815 87 F HA 0.463 4.993 4.527 0.005 0.000 0.328 87 F C 1.991 177.793 175.800 0.002 0.000 0.982 87 F CA 0.290 58.289 58.000 -0.002 0.000 1.154 87 F CB 0.270 39.267 39.000 -0.004 0.000 0.980 87 F HN 0.923 nan 8.300 nan 0.000 0.603 88 G N 1.322 110.209 108.800 0.145 0.000 2.176 88 G HA2 0.052 4.016 3.960 0.006 0.000 0.252 88 G HA3 0.052 4.016 3.960 0.006 0.000 0.252 88 G C 0.027 174.987 174.900 0.100 0.000 1.024 88 G CA 0.278 45.435 45.100 0.094 0.000 0.755 88 G HN 0.818 nan 8.290 nan 0.000 0.507 89 A N -1.023 121.873 122.820 0.127 0.000 2.569 89 A HA 0.942 5.265 4.320 0.006 0.000 0.290 89 A C -2.570 175.053 177.584 0.065 0.000 1.136 89 A CA -1.095 50.991 52.037 0.080 0.000 0.710 89 A CB 0.873 19.911 19.000 0.064 0.000 1.303 89 A HN 0.171 nan 8.150 nan 0.000 0.413 90 P HA 0.328 nan 4.420 nan 0.000 0.267 90 P C -0.399 176.904 177.300 0.005 0.000 1.200 90 P CA 0.223 63.337 63.100 0.023 0.000 0.772 90 P CB 0.703 32.409 31.700 0.009 0.000 0.855 91 S N 1.211 116.918 115.700 0.011 0.000 2.549 91 S HA 0.529 5.002 4.470 0.006 0.000 0.280 91 S C -2.350 172.244 174.600 -0.009 0.000 1.109 91 S CA -1.413 56.782 58.200 -0.008 0.000 0.905 91 S CB 1.823 65.040 63.200 0.029 0.000 1.081 91 S HN 0.085 nan 8.310 nan 0.000 0.477 92 P HA 0.050 nan 4.420 nan 0.000 0.220 92 P C 1.346 178.641 177.300 -0.008 0.000 1.148 92 P CA 0.652 63.743 63.100 -0.015 0.000 0.803 92 P CB 0.029 31.714 31.700 -0.024 0.000 0.782 93 L N -0.527 120.687 121.223 -0.015 0.000 2.083 93 L HA -0.193 4.150 4.340 0.006 0.000 0.209 93 L C 2.296 179.136 176.870 -0.051 0.000 1.083 93 L CA 1.587 56.408 54.840 -0.031 0.000 0.752 93 L CB -0.759 41.277 42.059 -0.037 0.000 0.899 93 L HN 0.048 nan 8.230 nan 0.000 0.433 94 E N -0.483 119.691 120.200 -0.043 0.000 2.077 94 E HA -0.193 4.161 4.350 0.006 0.000 0.193 94 E C 2.240 178.912 176.600 0.120 0.000 0.989 94 E CA 1.341 57.727 56.400 -0.023 0.000 0.800 94 E CB -0.083 29.646 29.700 0.048 0.000 0.746 94 E HN 0.259 nan 8.360 nan 0.000 0.452 95 V N 1.383 121.343 119.914 0.077 0.000 2.343 95 V HA -0.283 3.840 4.120 0.006 0.000 0.247 95 V C 2.311 178.449 176.094 0.074 0.000 1.051 95 V CA 1.833 64.178 62.300 0.076 0.000 1.036 95 V CB -0.760 31.085 31.823 0.037 0.000 0.654 95 V HN 0.326 nan 8.190 nan 0.000 0.451 96 A N -0.193 122.655 122.820 0.047 0.000 1.877 96 A HA -0.182 4.141 4.320 0.006 0.000 0.216 96 A C 2.160 179.785 177.584 0.067 0.000 1.186 96 A CA 2.026 54.088 52.037 0.041 0.000 0.620 96 A CB -0.565 18.443 19.000 0.014 0.000 0.822 96 A HN 0.436 nan 8.150 nan 0.000 0.443 97 L N -0.339 120.925 121.223 0.068 0.000 2.093 97 L HA 0.006 4.350 4.340 0.006 0.000 0.208 97 L C 2.677 179.718 176.870 0.286 0.000 1.085 97 L CA 1.953 56.861 54.840 0.114 0.000 0.755 97 L CB -0.798 41.232 42.059 -0.048 0.000 0.904 97 L HN 0.349 nan 8.230 nan 0.000 0.435 98 A N -0.651 122.380 122.820 0.352 0.000 1.902 98 A HA -0.239 4.085 4.320 0.006 0.000 0.217 98 A C 2.329 179.973 177.584 0.100 0.000 1.181 98 A CA 1.927 54.090 52.037 0.209 0.000 0.623 98 A CB -0.477 18.594 19.000 0.118 0.000 0.818 98 A HN 0.486 nan 8.150 nan 0.000 0.443 99 K N -0.483 119.974 120.400 0.095 0.000 2.097 99 K HA -0.107 4.216 4.320 0.006 0.000 0.206 99 K C 1.982 178.644 176.600 0.104 0.000 1.049 99 K CA 1.216 57.546 56.287 0.072 0.000 0.933 99 K CB -0.083 32.453 32.500 0.059 0.000 0.717 99 K HN 0.176 nan 8.250 nan 0.000 0.442 100 K N 0.770 121.249 120.400 0.133 0.000 2.057 100 K HA -0.080 4.243 4.320 0.006 0.000 0.207 100 K C 2.134 178.863 176.600 0.216 0.000 1.049 100 K CA 0.888 57.286 56.287 0.186 0.000 0.931 100 K CB -0.461 32.136 32.500 0.161 0.000 0.714 100 K HN -0.020 nan 8.250 nan 0.000 0.440 101 V N 1.712 121.745 119.914 0.198 0.000 2.343 101 V HA -0.237 3.886 4.120 0.006 0.000 0.247 101 V C 2.151 178.343 176.094 0.164 0.000 1.051 101 V CA 1.709 64.158 62.300 0.247 0.000 1.036 101 V CB -0.372 31.553 31.823 0.170 0.000 0.654 101 V HN 0.336 nan 8.190 nan 0.000 0.451 102 K N -0.398 120.049 120.400 0.078 0.000 2.283 102 K HA -0.109 4.214 4.320 0.006 0.000 0.202 102 K C 2.311 178.948 176.600 0.061 0.000 1.048 102 K CA 0.995 57.297 56.287 0.025 0.000 0.948 102 K CB -0.155 32.338 32.500 -0.010 0.000 0.742 102 K HN 0.423 nan 8.250 nan 0.000 0.458 103 R N 0.082 120.656 120.500 0.123 0.000 2.119 103 R HA 0.023 4.366 4.340 0.006 0.000 0.222 103 R C 2.222 178.626 176.300 0.173 0.000 1.088 103 R CA 1.033 57.236 56.100 0.172 0.000 0.984 103 R CB -0.088 30.369 30.300 0.261 0.000 0.884 103 R HN 0.118 nan 8.270 nan 0.000 0.447 104 A N -0.093 122.754 122.820 0.045 0.000 1.970 104 A HA -0.038 4.286 4.320 0.006 0.000 0.216 104 A C 0.176 177.431 177.584 -0.548 0.000 1.170 104 A CA 0.816 52.617 52.037 -0.394 0.000 0.645 104 A CB 0.104 18.631 19.000 -0.789 0.000 0.816 104 A HN 0.254 nan 8.150 nan 0.000 0.447 105 Y N -1.133 119.094 120.300 -0.122 0.000 2.787 105 Y HA 0.339 4.892 4.550 0.006 0.000 0.352 105 Y C -2.037 173.771 175.900 -0.153 0.000 1.027 105 Y CA -2.160 55.859 58.100 -0.135 0.000 1.219 105 Y CB 1.093 39.386 38.460 -0.280 0.000 1.110 105 Y HN 0.150 nan 8.280 nan 0.000 0.614 106 P HA -0.258 nan 4.420 nan 0.000 0.217 106 P C 1.577 178.917 177.300 0.067 0.000 1.148 106 P CA 1.635 64.768 63.100 0.056 0.000 0.834 106 P CB -0.070 31.678 31.700 0.080 0.000 0.783 107 F N -1.635 118.350 119.950 0.059 0.000 2.365 107 F HA 0.049 4.579 4.527 0.005 0.000 0.300 107 F C 0.547 176.358 175.800 0.019 0.000 1.090 107 F CA 0.044 58.067 58.000 0.038 0.000 1.408 107 F CB -1.344 37.682 39.000 0.044 0.000 1.060 107 F HN -0.360 nan 8.300 nan 0.000 0.534 108 V N 2.641 122.089 119.914 -0.777 0.000 2.614 108 V HA 0.016 4.139 4.120 0.006 0.000 0.291 108 V C 0.434 176.367 176.094 -0.269 0.000 1.049 108 V CA 0.088 61.997 62.300 -0.652 0.000 1.038 108 V CB 1.179 32.596 31.823 -0.675 0.000 0.980 108 V HN 0.282 nan 8.190 nan 0.000 0.481 109 D N 2.590 122.870 120.400 -0.199 0.000 2.597 109 D HA 0.273 4.917 4.640 0.006 0.000 0.261 109 D C 0.109 176.328 176.300 -0.135 0.000 1.023 109 D CA 0.633 54.560 54.000 -0.120 0.000 0.927 109 D CB 0.700 41.456 40.800 -0.074 0.000 1.168 109 D HN 0.313 nan 8.370 nan 0.000 0.491 110 L N 1.116 122.237 121.223 -0.171 0.000 2.381 110 L HA 0.525 4.868 4.340 0.006 0.000 0.268 110 L C -0.851 175.848 176.870 -0.286 0.000 0.997 110 L CA -0.863 53.861 54.840 -0.194 0.000 0.818 110 L CB 3.102 45.065 42.059 -0.160 0.000 1.310 110 L HN -0.347 nan 8.230 nan 0.000 0.416 111 V N 2.000 121.707 119.914 -0.346 0.000 2.588 111 V HA 0.556 4.679 4.120 0.006 0.000 0.304 111 V C -0.553 175.141 176.094 -0.665 0.000 1.042 111 V CA -0.683 61.301 62.300 -0.527 0.000 0.877 111 V CB 1.994 33.478 31.823 -0.564 0.000 0.996 111 V HN 0.661 nan 8.190 nan 0.000 0.425 112 R N 4.029 124.030 120.500 -0.832 0.000 2.360 112 R HA 0.578 4.922 4.340 0.006 0.000 0.318 112 R C -1.451 174.435 176.300 -0.689 0.000 0.950 112 R CA -0.568 55.061 56.100 -0.784 0.000 0.837 112 R CB 0.540 30.224 30.300 -1.027 0.000 1.165 112 R HN 0.413 nan 8.270 nan 0.000 0.458 113 F N 4.475 124.309 119.950 -0.193 0.000 2.399 113 F HA 0.420 4.950 4.527 0.005 0.000 0.342 113 F C 0.761 176.539 175.800 -0.038 0.000 1.106 113 F CA -0.092 57.854 58.000 -0.091 0.000 1.196 113 F CB 1.190 40.157 39.000 -0.056 0.000 1.163 113 F HN 0.367 nan 8.300 nan 0.000 0.547 114 V N -0.119 119.922 119.914 0.213 0.000 3.156 114 V HA 0.530 4.653 4.120 0.006 0.000 0.310 114 V C -0.175 175.994 176.094 0.126 0.000 1.234 114 V CA -0.995 61.395 62.300 0.149 0.000 1.065 114 V CB 1.925 33.840 31.823 0.153 0.000 1.088 114 V HN 0.614 nan 8.190 nan 0.000 0.451 115 N N 0.713 119.465 118.700 0.086 0.000 2.373 115 N HA 0.240 4.984 4.740 0.006 0.000 0.181 115 N C 0.273 175.824 175.510 0.068 0.000 1.082 115 N CA 0.772 53.863 53.050 0.068 0.000 0.885 115 N CB 0.260 38.778 38.487 0.052 0.000 0.977 115 N HN 0.985 nan 8.380 nan 0.000 0.462 116 S N -2.899 112.842 115.700 0.069 0.000 2.588 116 S HA 0.533 5.006 4.470 0.006 0.000 0.269 116 S C 0.926 175.558 174.600 0.053 0.000 1.157 116 S CA -0.609 57.630 58.200 0.065 0.000 0.824 116 S CB 1.103 64.341 63.200 0.063 0.000 1.126 116 S HN -0.007 nan 8.310 nan 0.000 0.464 117 G N 0.871 109.703 108.800 0.054 0.000 2.422 117 G HA2 -0.079 3.885 3.960 0.006 0.000 0.218 117 G HA3 -0.079 3.885 3.960 0.006 0.000 0.218 117 G C 1.080 175.970 174.900 -0.018 0.000 1.146 117 G CA 1.556 46.676 45.100 0.033 0.000 0.769 117 G HN 0.780 nan 8.290 nan 0.000 0.547 118 T N 0.894 115.430 114.554 -0.031 0.000 2.720 118 T HA -0.094 4.259 4.350 0.006 0.000 0.268 118 T C 2.213 176.837 174.700 -0.126 0.000 1.037 118 T CA 1.610 63.640 62.100 -0.117 0.000 1.144 118 T CB -0.172 68.596 68.868 -0.166 0.000 0.864 118 T HN 0.499 nan 8.240 nan 0.000 0.444 119 E N 0.858 121.014 120.200 -0.073 0.000 2.106 119 E HA 0.000 4.354 4.350 0.006 0.000 0.192 119 E C 2.589 179.144 176.600 -0.075 0.000 0.984 119 E CA 0.832 57.192 56.400 -0.066 0.000 0.806 119 E CB -0.189 29.506 29.700 -0.008 0.000 0.750 119 E HN 0.470 nan 8.360 nan 0.000 0.458 120 A N 1.520 124.326 122.820 -0.024 0.000 1.877 120 A HA -0.206 4.118 4.320 0.006 0.000 0.216 120 A C 2.518 180.012 177.584 -0.150 0.000 1.186 120 A CA 2.298 54.332 52.037 -0.005 0.000 0.620 120 A CB -1.123 17.915 19.000 0.064 0.000 0.822 120 A HN 0.400 nan 8.150 nan 0.000 0.443 121 T N -2.713 111.761 114.554 -0.135 0.000 2.857 121 T HA -0.129 4.225 4.350 0.006 0.000 0.266 121 T C 1.940 176.509 174.700 -0.218 0.000 1.048 121 T CA 1.602 63.597 62.100 -0.175 0.000 1.139 121 T CB -0.422 68.365 68.868 -0.136 0.000 0.874 121 T HN 0.366 nan 8.240 nan 0.000 0.455 122 M N 1.434 120.910 119.600 -0.206 0.000 2.117 122 M HA -0.106 4.378 4.480 0.006 0.000 0.262 122 M C 2.256 178.401 176.300 -0.259 0.000 1.065 122 M CA 1.715 56.890 55.300 -0.207 0.000 1.114 122 M CB -0.298 32.192 32.600 -0.184 0.000 1.361 122 M HN 0.291 nan 8.290 nan 0.000 0.408 123 S N 0.639 116.124 115.700 -0.359 0.000 2.368 123 S HA -0.022 4.452 4.470 0.006 0.000 0.224 123 S C 2.028 176.239 174.600 -0.647 0.000 1.029 123 S CA 1.147 59.015 58.200 -0.554 0.000 0.988 123 S CB -0.513 62.146 63.200 -0.901 0.000 0.838 123 S HN 0.680 nan 8.310 nan 0.000 0.462 124 A N 1.504 123.947 122.820 -0.629 0.000 1.902 124 A HA 0.008 4.332 4.320 0.006 0.000 0.217 124 A C 2.110 179.548 177.584 -0.243 0.000 1.181 124 A CA 1.111 52.902 52.037 -0.411 0.000 0.623 124 A CB -0.703 18.138 19.000 -0.264 0.000 0.818 124 A HN 0.443 nan 8.150 nan 0.000 0.443 125 L N -1.228 119.862 121.223 -0.222 0.000 2.056 125 L HA -0.136 4.207 4.340 0.006 0.000 0.207 125 L C 2.771 179.562 176.870 -0.133 0.000 1.078 125 L CA 1.621 56.366 54.840 -0.157 0.000 0.749 125 L CB -0.450 41.516 42.059 -0.154 0.000 0.901 125 L HN 0.446 nan 8.230 nan 0.000 0.433 126 R N 0.329 120.734 120.500 -0.159 0.000 2.081 126 R HA -0.214 4.130 4.340 0.006 0.000 0.235 126 R C 2.336 178.585 176.300 -0.085 0.000 1.131 126 R CA 1.496 57.524 56.100 -0.120 0.000 0.960 126 R CB -0.256 29.966 30.300 -0.130 0.000 0.856 126 R HN 0.193 nan 8.270 nan 0.000 0.436 127 L N 0.756 121.910 121.223 -0.114 0.000 2.046 127 L HA -0.059 4.284 4.340 0.006 0.000 0.208 127 L C 2.245 179.122 176.870 0.011 0.000 1.077 127 L CA 2.174 56.985 54.840 -0.047 0.000 0.747 127 L CB -0.803 41.213 42.059 -0.072 0.000 0.896 127 L HN 0.242 nan 8.230 nan 0.000 0.432 128 A N -0.423 122.386 122.820 -0.018 0.000 1.902 128 A HA -0.218 4.105 4.320 0.006 0.000 0.217 128 A C 2.440 180.062 177.584 0.063 0.000 1.181 128 A CA 1.804 53.861 52.037 0.032 0.000 0.623 128 A CB -0.545 18.449 19.000 -0.010 0.000 0.818 128 A HN 0.508 nan 8.150 nan 0.000 0.443 129 R N -1.016 119.489 120.500 0.009 0.000 2.081 129 R HA -0.095 4.248 4.340 0.006 0.000 0.235 129 R C 2.390 178.698 176.300 0.015 0.000 1.131 129 R CA 1.124 57.223 56.100 -0.002 0.000 0.960 129 R CB -0.572 29.703 30.300 -0.042 0.000 0.856 129 R HN 0.541 nan 8.270 nan 0.000 0.436 130 G N -0.156 108.661 108.800 0.029 0.000 2.402 130 G HA2 -0.309 3.655 3.960 0.006 0.000 0.216 130 G HA3 -0.309 3.655 3.960 0.006 0.000 0.216 130 G C 1.216 176.158 174.900 0.071 0.000 1.162 130 G CA 0.437 45.560 45.100 0.039 0.000 0.777 130 G HN 0.316 nan 8.290 nan 0.000 0.539 131 Y N 2.290 122.583 120.300 -0.012 0.000 2.163 131 Y HA -0.154 4.400 4.550 0.006 0.000 0.288 131 Y C 3.168 179.066 175.900 -0.003 0.000 1.136 131 Y CA 2.418 60.516 58.100 -0.003 0.000 1.147 131 Y CB -0.392 38.068 38.460 0.001 0.000 0.987 131 Y HN 0.269 nan 8.280 nan 0.000 0.509 132 T N -3.669 110.903 114.554 0.029 0.000 3.014 132 T HA 0.194 4.548 4.350 0.006 0.000 0.263 132 T C 1.803 176.464 174.700 -0.064 0.000 1.078 132 T CA 0.806 62.876 62.100 -0.050 0.000 1.135 132 T CB -0.609 68.294 68.868 0.060 0.000 0.895 132 T HN 0.694 nan 8.240 nan 0.000 0.480 133 G N 1.763 110.541 108.800 -0.038 0.000 2.148 133 G HA2 -0.260 3.703 3.960 0.006 0.000 0.254 133 G HA3 -0.260 3.703 3.960 0.006 0.000 0.254 133 G C 0.110 174.993 174.900 -0.028 0.000 0.981 133 G CA 0.080 45.157 45.100 -0.038 0.000 0.670 133 G HN 0.725 nan 8.290 nan 0.000 0.528 134 R N 0.180 120.672 120.500 -0.013 0.000 2.486 134 R HA 0.473 4.816 4.340 0.006 0.000 0.286 134 R C -1.117 175.158 176.300 -0.042 0.000 0.999 134 R CA -1.419 54.678 56.100 -0.005 0.000 0.993 134 R CB 1.601 31.921 30.300 0.032 0.000 1.084 134 R HN 0.128 nan 8.270 nan 0.000 0.487 135 P HA -0.069 nan 4.420 nan 0.000 0.222 135 P C -0.408 176.713 177.300 -0.298 0.000 1.157 135 P CA 0.984 63.940 63.100 -0.239 0.000 0.816 135 P CB 0.358 31.829 31.700 -0.382 0.000 0.813 136 Y N 1.531 121.811 120.300 -0.033 0.000 2.301 136 Y HA 0.374 4.927 4.550 0.006 0.000 0.325 136 Y C 1.244 177.111 175.900 -0.056 0.000 1.203 136 Y CA -0.590 57.484 58.100 -0.043 0.000 1.255 136 Y CB 0.527 38.960 38.460 -0.045 0.000 1.232 136 Y HN -0.099 nan 8.280 nan 0.000 0.501 137 I N -0.701 119.934 120.570 0.108 0.000 2.730 137 I HA 0.782 4.955 4.170 0.006 0.000 0.298 137 I C -1.572 174.530 176.117 -0.024 0.000 1.089 137 I CA -1.222 60.084 61.300 0.010 0.000 1.041 137 I CB 2.043 40.021 38.000 -0.037 0.000 1.235 137 I HN 0.197 nan 8.210 nan 0.000 0.423 138 V N 4.542 124.397 119.914 -0.097 0.000 2.459 138 V HA 0.547 4.670 4.120 0.006 0.000 0.295 138 V C -0.103 175.818 176.094 -0.288 0.000 1.029 138 V CA -0.424 61.751 62.300 -0.209 0.000 0.874 138 V CB 1.721 33.377 31.823 -0.280 0.000 0.985 138 V HN 0.948 nan 8.190 nan 0.000 0.438 139 K N 3.286 123.494 120.400 -0.321 0.000 2.444 139 K HA 0.757 5.081 4.320 0.006 0.000 0.252 139 K C -1.690 174.682 176.600 -0.380 0.000 0.993 139 K CA -0.741 55.412 56.287 -0.223 0.000 0.847 139 K CB 2.140 34.647 32.500 0.012 0.000 1.340 139 K HN 0.279 nan 8.250 nan 0.000 0.446 140 F N 0.800 120.892 119.950 0.236 0.000 2.507 140 F HA 0.482 5.013 4.527 0.006 0.000 0.327 140 F C 0.603 176.455 175.800 0.086 0.000 1.068 140 F CA -0.989 57.142 58.000 0.218 0.000 0.965 140 F CB 1.618 40.872 39.000 0.424 0.000 1.192 140 F HN 0.326 nan 8.300 nan 0.000 0.476 141 R N 0.529 121.168 120.500 0.231 0.000 2.640 141 R HA 0.317 4.661 4.340 0.006 0.000 0.270 141 R C 1.132 177.232 176.300 -0.334 0.000 1.024 141 R CA 0.968 57.051 56.100 -0.030 0.000 1.085 141 R CB -0.199 30.186 30.300 0.142 0.000 0.963 141 R HN 1.002 nan 8.270 nan 0.000 0.426 142 G N 1.669 109.865 108.800 -1.006 0.000 2.284 142 G HA2 -0.328 3.635 3.960 0.006 0.000 0.261 142 G HA3 -0.328 3.635 3.960 0.006 0.000 0.261 142 G C 0.064 174.682 174.900 -0.469 0.000 0.997 142 G CA 0.132 44.493 45.100 -1.231 0.000 0.621 142 G HN 0.705 nan 8.290 nan 0.000 0.534 143 N N -0.216 118.330 118.700 -0.256 0.000 2.518 143 N HA 0.508 5.252 4.740 0.006 0.000 0.283 143 N C -1.258 174.080 175.510 -0.286 0.000 1.119 143 N CA -0.094 52.838 53.050 -0.198 0.000 0.983 143 N CB 1.162 39.668 38.487 0.031 0.000 1.139 143 N HN 0.257 nan 8.380 nan 0.000 0.465 144 Y N 1.390 121.363 120.300 -0.546 0.000 2.406 144 Y HA 0.263 4.816 4.550 0.005 0.000 0.340 144 Y C -0.067 175.476 175.900 -0.595 0.000 0.975 144 Y CA -0.553 57.270 58.100 -0.461 0.000 1.056 144 Y CB 0.822 39.139 38.460 -0.238 0.000 1.210 144 Y HN 0.594 nan 8.280 nan 0.000 0.448 145 H N 3.645 122.353 119.070 -0.603 0.000 3.078 145 H HA 0.489 5.049 4.556 0.006 0.000 0.263 145 H C 0.571 175.551 175.328 -0.579 0.000 1.177 145 H CA 0.353 56.141 56.048 -0.434 0.000 1.128 145 H CB 0.990 30.606 29.762 -0.243 0.000 1.623 145 H HN 0.853 nan 8.280 nan 0.000 0.592 146 G N 0.968 109.097 108.800 -1.117 0.000 2.355 146 G HA2 -0.139 3.825 3.960 0.006 0.000 0.619 146 G HA3 -0.139 3.825 3.960 0.006 0.000 0.619 146 G C -0.554 174.108 174.900 -0.397 0.000 1.337 146 G CA -0.549 44.189 45.100 -0.604 0.000 0.993 146 G HN 0.515 nan 8.290 nan 0.000 0.599 147 H N -0.917 118.100 119.070 -0.088 0.000 2.605 147 H HA 0.736 5.296 4.556 0.006 0.000 0.308 147 H C 1.011 176.339 175.328 0.000 0.000 1.080 147 H CA 0.535 56.600 56.048 0.028 0.000 1.119 147 H CB 0.064 29.898 29.762 0.119 0.000 1.479 147 H HN 0.989 nan 8.280 nan 0.000 0.537 148 A N 0.665 123.369 122.820 -0.193 0.000 2.511 148 A HA -0.016 4.308 4.320 0.006 0.000 0.242 148 A C 0.655 178.215 177.584 -0.039 0.000 1.069 148 A CA 0.092 52.035 52.037 -0.157 0.000 0.763 148 A CB 0.011 18.913 19.000 -0.164 0.000 1.001 148 A HN 0.678 nan 8.150 nan 0.000 0.498 149 D N 2.539 122.939 120.400 0.001 0.000 2.133 149 D HA -0.179 4.464 4.640 0.006 0.000 0.192 149 D C 1.957 178.302 176.300 0.074 0.000 1.001 149 D CA 2.371 56.423 54.000 0.086 0.000 0.844 149 D CB -0.087 40.822 40.800 0.181 0.000 0.944 149 D HN 0.722 nan 8.370 nan 0.000 0.447 150 G N -0.217 108.586 108.800 0.004 0.000 2.535 150 G HA2 -0.152 3.811 3.960 0.006 0.000 0.218 150 G HA3 -0.152 3.811 3.960 0.006 0.000 0.218 150 G C 1.276 176.183 174.900 0.011 0.000 1.122 150 G CA 0.309 45.414 45.100 0.008 0.000 0.769 150 G HN 0.256 nan 8.290 nan 0.000 0.549 151 L N -0.287 120.938 121.223 0.004 0.000 2.554 151 L HA 0.327 4.670 4.340 0.006 0.000 0.225 151 L C 0.957 177.854 176.870 0.044 0.000 1.104 151 L CA -0.100 54.747 54.840 0.012 0.000 0.866 151 L CB 0.199 42.243 42.059 -0.024 0.000 1.047 151 L HN 0.073 nan 8.230 nan 0.000 0.468 152 L N 2.751 124.014 121.223 0.066 0.000 2.437 152 L HA 0.166 4.510 4.340 0.006 0.000 0.243 152 L C -0.278 176.632 176.870 0.065 0.000 1.346 152 L CA -0.247 54.645 54.840 0.087 0.000 1.233 152 L CB -0.474 41.649 42.059 0.107 0.000 1.436 152 L HN 0.021 nan 8.230 nan 0.000 0.416 153 V N -1.357 118.588 119.914 0.051 0.000 3.078 153 V HA 0.752 4.876 4.120 0.006 0.000 0.311 153 V C -0.617 175.494 176.094 0.028 0.000 1.138 153 V CA -0.821 61.503 62.300 0.040 0.000 1.007 153 V CB 2.273 34.119 31.823 0.038 0.000 1.045 153 V HN 0.481 nan 8.190 nan 0.000 0.432 154 E N 2.008 122.225 120.200 0.028 0.000 2.410 154 E HA 0.835 5.188 4.350 0.006 0.000 0.269 154 E C -0.385 176.234 176.600 0.032 0.000 0.937 154 E CA -1.085 55.332 56.400 0.029 0.000 0.793 154 E CB 2.251 31.971 29.700 0.034 0.000 1.314 154 E HN 1.296 nan 8.360 nan 0.000 0.447 155 A N 0.898 123.743 122.820 0.042 0.000 2.462 155 A HA 0.499 4.823 4.320 0.006 0.000 0.243 155 A C 0.540 178.142 177.584 0.031 0.000 1.076 155 A CA 0.402 52.462 52.037 0.038 0.000 0.773 155 A CB 0.091 19.123 19.000 0.053 0.000 1.010 155 A HN 0.637 nan 8.150 nan 0.000 0.493 156 G N -0.151 108.663 108.800 0.022 0.000 2.504 156 G HA2 0.408 4.371 3.960 0.006 0.000 0.288 156 G HA3 0.408 4.371 3.960 0.006 0.000 0.288 156 G C 1.018 175.927 174.900 0.016 0.000 1.182 156 G CA 0.316 45.426 45.100 0.018 0.000 0.894 156 G HN 1.362 nan 8.290 nan 0.000 0.521 157 S N -0.103 115.604 115.700 0.012 0.000 2.522 157 S HA 0.195 4.669 4.470 0.006 0.000 0.227 157 S C 1.258 175.862 174.600 0.006 0.000 0.986 157 S CA 0.407 58.612 58.200 0.010 0.000 0.929 157 S CB -0.043 63.162 63.200 0.008 0.000 0.769 157 S HN 0.865 nan 8.310 nan 0.000 0.529 158 G N 0.028 108.831 108.800 0.005 0.000 2.568 158 G HA2 0.614 4.578 3.960 0.006 0.000 0.293 158 G HA3 0.614 4.578 3.960 0.006 0.000 0.293 158 G C 0.941 175.840 174.900 -0.001 0.000 1.347 158 G CA -0.379 44.722 45.100 0.002 0.000 1.039 158 G HN 0.376 nan 8.290 nan 0.000 0.523 159 A N -1.113 121.705 122.820 -0.005 0.000 2.067 159 A HA 0.203 4.527 4.320 0.006 0.000 0.219 159 A C 1.337 178.912 177.584 -0.016 0.000 1.158 159 A CA 0.353 52.385 52.037 -0.009 0.000 0.661 159 A CB -0.559 18.434 19.000 -0.011 0.000 0.801 159 A HN 0.408 nan 8.150 nan 0.000 0.452 160 L N 0.552 121.767 121.223 -0.015 0.000 2.456 160 L HA 0.068 4.412 4.340 0.006 0.000 0.272 160 L C 1.801 178.656 176.870 -0.024 0.000 1.189 160 L CA 0.284 55.110 54.840 -0.023 0.000 0.846 160 L CB 0.784 42.835 42.059 -0.013 0.000 1.111 160 L HN 0.448 nan 8.230 nan 0.000 0.475 161 T N -0.498 114.030 114.554 -0.044 0.000 3.100 161 T HA 0.185 4.538 4.350 0.006 0.000 0.253 161 T C 0.713 175.395 174.700 -0.031 0.000 1.118 161 T CA -0.317 61.758 62.100 -0.042 0.000 1.058 161 T CB -0.203 68.623 68.868 -0.069 0.000 0.953 161 T HN 0.287 nan 8.240 nan 0.000 0.515 162 L N 2.224 123.435 121.223 -0.020 0.000 2.559 162 L HA 0.340 4.683 4.340 0.006 0.000 0.282 162 L C 1.359 178.242 176.870 0.022 0.000 1.232 162 L CA -0.308 54.543 54.840 0.018 0.000 0.885 162 L CB -0.198 41.886 42.059 0.042 0.000 1.131 162 L HN 0.312 nan 8.230 nan 0.000 0.498 163 G N 2.146 110.965 108.800 0.032 0.000 2.572 163 G HA2 0.473 4.436 3.960 0.006 0.000 0.261 163 G HA3 0.473 4.436 3.960 0.006 0.000 0.261 163 G C -0.403 174.517 174.900 0.034 0.000 1.197 163 G CA -0.384 44.733 45.100 0.029 0.000 0.870 163 G HN 0.594 nan 8.290 nan 0.000 0.548 164 V N -1.319 118.613 119.914 0.030 0.000 2.680 164 V HA 0.671 4.794 4.120 0.006 0.000 0.309 164 V C -2.623 173.489 176.094 0.029 0.000 1.052 164 V CA -2.954 59.362 62.300 0.027 0.000 0.908 164 V CB 2.028 33.864 31.823 0.021 0.000 1.001 164 V HN 0.514 nan 8.190 nan 0.000 0.431 165 P HA 0.091 nan 4.420 nan 0.000 0.261 165 P C 0.704 178.021 177.300 0.028 0.000 1.183 165 P CA 0.626 63.745 63.100 0.032 0.000 0.761 165 P CB 0.744 32.457 31.700 0.022 0.000 0.785 166 S N 0.708 116.429 115.700 0.034 0.000 2.540 166 S HA 0.189 4.662 4.470 0.006 0.000 0.218 166 S C 0.639 175.254 174.600 0.026 0.000 0.977 166 S CA -0.061 58.155 58.200 0.028 0.000 0.918 166 S CB -0.038 63.179 63.200 0.028 0.000 0.806 166 S HN 0.420 nan 8.310 nan 0.000 0.496 167 S N 0.467 116.187 115.700 0.034 0.000 2.570 167 S HA 0.787 5.260 4.470 0.006 0.000 0.286 167 S C -0.262 174.354 174.600 0.026 0.000 1.099 167 S CA -0.353 57.866 58.200 0.031 0.000 0.913 167 S CB 1.449 64.678 63.200 0.049 0.000 1.085 167 S HN 0.680 nan 8.310 nan 0.000 0.480 168 A N 1.394 124.225 122.820 0.019 0.000 2.366 168 A HA 0.601 4.925 4.320 0.006 0.000 0.249 168 A C 1.410 179.004 177.584 0.017 0.000 1.084 168 A CA 0.311 52.355 52.037 0.013 0.000 0.794 168 A CB -0.956 18.049 19.000 0.009 0.000 1.034 168 A HN 2.325 nan 8.150 nan 0.000 0.491 169 G N -0.745 108.058 108.800 0.005 0.000 2.179 169 G HA2 -0.150 3.814 3.960 0.006 0.000 0.260 169 G HA3 -0.150 3.814 3.960 0.006 0.000 0.260 169 G C 0.078 174.980 174.900 0.004 0.000 0.977 169 G CA 0.263 45.367 45.100 0.006 0.000 0.641 169 G HN 1.495 nan 8.290 nan 0.000 0.533 170 V N 2.276 122.192 119.914 0.003 0.000 2.311 170 V HA 0.436 4.559 4.120 0.006 0.000 0.275 170 V C -1.612 174.439 176.094 -0.071 0.000 1.022 170 V CA -1.571 60.734 62.300 0.009 0.000 0.830 170 V CB 1.514 33.377 31.823 0.066 0.000 1.012 170 V HN 0.122 nan 8.190 nan 0.000 0.452 171 P HA 0.171 nan 4.420 nan 0.000 0.269 171 P C 0.868 178.079 177.300 -0.147 0.000 1.215 171 P CA -0.168 62.773 63.100 -0.265 0.000 0.780 171 P CB 0.818 32.193 31.700 -0.542 0.000 0.898 172 E N 0.987 121.135 120.200 -0.087 0.000 2.160 172 E HA -0.240 4.113 4.350 0.006 0.000 0.195 172 E C 1.302 177.903 176.600 0.003 0.000 0.991 172 E CA 1.297 57.682 56.400 -0.024 0.000 0.810 172 E CB -0.124 29.566 29.700 -0.017 0.000 0.742 172 E HN 0.542 nan 8.360 nan 0.000 0.466 173 E N 0.009 120.191 120.200 -0.030 0.000 2.118 173 E HA -0.180 4.173 4.350 0.006 0.000 0.195 173 E C 1.517 178.239 176.600 0.203 0.000 0.992 173 E CA 0.990 57.419 56.400 0.048 0.000 0.804 173 E CB -0.126 29.585 29.700 0.020 0.000 0.741 173 E HN 0.342 nan 8.360 nan 0.000 0.458 174 Y N -0.681 119.613 120.300 -0.010 0.000 2.516 174 Y HA 0.227 4.781 4.550 0.006 0.000 0.291 174 Y C 1.982 177.876 175.900 -0.010 0.000 1.131 174 Y CA 0.345 58.436 58.100 -0.015 0.000 1.281 174 Y CB -0.583 37.871 38.460 -0.009 0.000 1.013 174 Y HN 0.060 nan 8.280 nan 0.000 0.554 175 A N 0.473 123.385 122.820 0.154 0.000 2.095 175 A HA -0.012 4.311 4.320 0.006 0.000 0.212 175 A C 2.107 179.739 177.584 0.080 0.000 1.162 175 A CA 0.433 52.526 52.037 0.095 0.000 0.753 175 A CB -0.313 18.729 19.000 0.070 0.000 0.840 175 A HN 0.410 nan 8.150 nan 0.000 0.468 176 K N 0.104 120.553 120.400 0.081 0.000 2.515 176 K HA 0.098 4.421 4.320 0.006 0.000 0.196 176 K C 0.768 177.453 176.600 0.141 0.000 1.038 176 K CA 0.934 57.279 56.287 0.097 0.000 0.967 176 K CB -0.267 32.280 32.500 0.079 0.000 0.780 176 K HN 0.427 nan 8.250 nan 0.000 0.483 177 L N 1.399 122.663 121.223 0.068 0.000 2.667 177 L HA 0.153 4.496 4.340 0.006 0.000 0.232 177 L C -0.168 176.785 176.870 0.138 0.000 1.138 177 L CA -0.221 54.621 54.840 0.005 0.000 0.921 177 L CB 0.653 42.600 42.059 -0.187 0.000 1.180 177 L HN 0.056 nan 8.230 nan 0.000 0.487 178 T N 1.869 116.494 114.554 0.118 0.000 2.758 178 T HA 0.492 4.845 4.350 0.006 0.000 0.285 178 T C -0.093 174.644 174.700 0.062 0.000 0.981 178 T CA -0.287 61.857 62.100 0.074 0.000 0.965 178 T CB 1.610 70.496 68.868 0.031 0.000 0.927 178 T HN -0.027 nan 8.240 nan 0.000 0.448 179 L N 3.280 124.515 121.223 0.019 0.000 2.289 179 L HA 0.597 4.940 4.340 0.006 0.000 0.285 179 L C -0.306 176.515 176.870 -0.081 0.000 1.049 179 L CA -1.076 53.737 54.840 -0.044 0.000 0.804 179 L CB 1.238 43.236 42.059 -0.102 0.000 1.195 179 L HN 0.302 nan 8.230 nan 0.000 0.428 180 V N 4.832 124.713 119.914 -0.056 0.000 2.347 180 V HA 0.399 4.523 4.120 0.006 0.000 0.280 180 V C -0.003 176.075 176.094 -0.026 0.000 1.021 180 V CA -0.391 61.880 62.300 -0.048 0.000 0.847 180 V CB 1.542 33.364 31.823 -0.001 0.000 0.990 180 V HN 0.422 nan 8.190 nan 0.000 0.444 181 L N 3.219 124.420 121.223 -0.036 0.000 2.303 181 L HA 0.645 4.988 4.340 0.006 0.000 0.266 181 L C 0.009 177.062 176.870 0.305 0.000 1.011 181 L CA -0.676 54.228 54.840 0.107 0.000 0.818 181 L CB 1.571 43.703 42.059 0.122 0.000 1.326 181 L HN 0.627 nan 8.230 nan 0.000 0.435 182 E N 0.055 120.423 120.200 0.281 0.000 2.313 182 E HA 0.153 4.506 4.350 0.006 0.000 0.276 182 E C -1.350 175.375 176.600 0.209 0.000 1.031 182 E CA -0.176 56.368 56.400 0.241 0.000 0.857 182 E CB 0.514 30.281 29.700 0.111 0.000 1.040 182 E HN 0.306 nan 8.360 nan 0.000 0.408 183 Y N 4.652 124.942 120.300 -0.016 0.000 2.497 183 Y HA 0.080 4.634 4.550 0.005 0.000 0.334 183 Y C 0.539 175.959 175.900 -0.798 0.000 1.199 183 Y CA 0.660 58.478 58.100 -0.469 0.000 1.425 183 Y CB 0.444 38.774 38.460 -0.216 0.000 1.291 183 Y HN 0.737 nan 8.280 nan 0.000 0.562 184 N N 3.105 120.437 118.700 -2.279 0.000 2.754 184 N HA -0.247 4.497 4.740 0.006 0.000 0.248 184 N C -1.501 173.554 175.510 -0.758 0.000 1.093 184 N CA 1.387 53.480 53.050 -1.596 0.000 0.699 184 N CB -1.131 36.970 38.487 -0.643 0.000 1.016 184 N HN 0.651 nan 8.380 nan 0.000 0.552 185 D N -0.450 119.569 120.400 -0.635 0.000 2.441 185 D HA 0.278 4.922 4.640 0.006 0.000 0.287 185 D C -1.281 175.036 176.300 0.029 0.000 1.198 185 D CA -1.743 52.155 54.000 -0.170 0.000 0.894 185 D CB 0.969 41.727 40.800 -0.071 0.000 1.070 185 D HN 0.057 nan 8.370 nan 0.000 0.499 186 P HA -0.179 nan 4.420 nan 0.000 0.216 186 P C 1.269 178.610 177.300 0.070 0.000 1.150 186 P CA 0.905 64.092 63.100 0.145 0.000 0.837 186 P CB 0.594 32.357 31.700 0.105 0.000 0.786 187 E N 0.174 120.397 120.200 0.037 0.000 2.077 187 E HA -0.124 4.230 4.350 0.006 0.000 0.193 187 E C 2.330 178.945 176.600 0.024 0.000 0.989 187 E CA 1.473 57.886 56.400 0.021 0.000 0.800 187 E CB -0.933 28.772 29.700 0.008 0.000 0.746 187 E HN 0.172 nan 8.360 nan 0.000 0.452 188 G N 1.224 110.045 108.800 0.036 0.000 2.418 188 G HA2 -0.257 3.706 3.960 0.006 0.000 0.217 188 G HA3 -0.257 3.706 3.960 0.006 0.000 0.217 188 G C 1.496 176.424 174.900 0.047 0.000 1.158 188 G CA 0.858 45.982 45.100 0.039 0.000 0.771 188 G HN 0.311 nan 8.290 nan 0.000 0.545 189 L N 0.615 121.894 121.223 0.093 0.000 2.056 189 L HA 0.102 4.445 4.340 0.006 0.000 0.207 189 L C 2.820 179.681 176.870 -0.014 0.000 1.078 189 L CA 1.580 56.470 54.840 0.082 0.000 0.749 189 L CB -0.562 41.594 42.059 0.162 0.000 0.901 189 L HN 0.118 nan 8.230 nan 0.000 0.433 190 R N -0.562 119.934 120.500 -0.007 0.000 2.096 190 R HA -0.199 4.144 4.340 0.006 0.000 0.235 190 R C 2.167 178.434 176.300 -0.054 0.000 1.127 190 R CA 1.346 57.428 56.100 -0.030 0.000 0.968 190 R CB -0.326 29.978 30.300 0.007 0.000 0.861 190 R HN 0.411 nan 8.270 nan 0.000 0.440 191 E N 0.794 120.973 120.200 -0.035 0.000 2.072 191 E HA -0.117 4.236 4.350 0.006 0.000 0.191 191 E C 1.832 178.385 176.600 -0.078 0.000 0.985 191 E CA 1.175 57.550 56.400 -0.041 0.000 0.801 191 E CB -0.099 29.587 29.700 -0.023 0.000 0.750 191 E HN 0.032 nan 8.360 nan 0.000 0.452 192 V N 0.850 120.710 119.914 -0.091 0.000 2.407 192 V HA -0.226 3.897 4.120 0.006 0.000 0.248 192 V C 2.474 178.445 176.094 -0.204 0.000 1.055 192 V CA 1.598 63.821 62.300 -0.129 0.000 1.049 192 V CB -0.493 31.261 31.823 -0.116 0.000 0.662 192 V HN 0.298 nan 8.190 nan 0.000 0.455 193 L N -0.551 120.500 121.223 -0.287 0.000 2.046 193 L HA -0.191 4.152 4.340 0.006 0.000 0.208 193 L C 2.568 179.139 176.870 -0.498 0.000 1.077 193 L CA 1.678 56.164 54.840 -0.589 0.000 0.747 193 L CB -0.581 40.946 42.059 -0.887 0.000 0.896 193 L HN 0.279 nan 8.230 nan 0.000 0.432 194 K N -0.204 120.061 120.400 -0.225 0.000 2.097 194 K HA -0.134 4.190 4.320 0.006 0.000 0.205 194 K C 2.257 178.834 176.600 -0.038 0.000 1.050 194 K CA 1.136 57.400 56.287 -0.039 0.000 0.938 194 K CB -0.061 32.441 32.500 0.003 0.000 0.718 194 K HN 0.258 nan 8.250 nan 0.000 0.442 195 R N 0.585 121.037 120.500 -0.081 0.000 2.066 195 R HA -0.074 4.269 4.340 0.006 0.000 0.232 195 R C 1.135 177.391 176.300 -0.075 0.000 1.131 195 R CA 1.555 57.613 56.100 -0.070 0.000 0.955 195 R CB 0.023 30.270 30.300 -0.089 0.000 0.851 195 R HN 0.218 nan 8.270 nan 0.000 0.432 196 R N -1.641 118.790 120.500 -0.115 0.000 2.481 196 R HA 0.193 4.536 4.340 0.006 0.000 0.396 196 R C 0.861 177.098 176.300 -0.104 0.000 0.950 196 R CA 0.112 56.155 56.100 -0.095 0.000 1.095 196 R CB -0.162 30.057 30.300 -0.135 0.000 1.472 196 R HN 0.090 nan 8.270 nan 0.000 0.628 197 G N 1.318 110.018 108.800 -0.166 0.000 2.475 197 G HA2 -0.264 3.699 3.960 0.006 0.000 0.220 197 G HA3 -0.264 3.699 3.960 0.006 0.000 0.220 197 G C 0.977 175.889 174.900 0.021 0.000 1.125 197 G CA 0.743 45.716 45.100 -0.212 0.000 0.755 197 G HN 0.472 nan 8.290 nan 0.000 0.565 198 E N 0.233 120.490 120.200 0.095 0.000 2.478 198 E HA -0.033 4.320 4.350 0.006 0.000 0.198 198 E C 1.933 178.578 176.600 0.074 0.000 1.046 198 E CA 0.816 57.280 56.400 0.106 0.000 0.870 198 E CB 0.080 29.841 29.700 0.102 0.000 0.818 198 E HN 0.870 nan 8.360 nan 0.000 0.527 199 E N 0.390 120.632 120.200 0.070 0.000 2.538 199 E HA 0.117 4.470 4.350 0.006 0.000 0.207 199 E C 0.163 176.863 176.600 0.166 0.000 1.002 199 E CA -0.149 56.324 56.400 0.120 0.000 0.952 199 E CB 0.324 30.125 29.700 0.168 0.000 1.031 199 E HN 0.091 nan 8.360 nan 0.000 0.476 200 I N 1.823 122.448 120.570 0.091 0.000 2.315 200 I HA 0.238 4.411 4.170 0.006 0.000 0.291 200 I C 1.052 177.205 176.117 0.060 0.000 1.006 200 I CA -0.450 60.900 61.300 0.083 0.000 1.265 200 I CB 1.690 39.691 38.000 0.002 0.000 1.387 200 I HN 0.150 nan 8.210 nan 0.000 0.475 201 A N 5.518 128.371 122.820 0.055 0.000 1.929 201 A HA 0.459 4.782 4.320 0.006 0.000 0.216 201 A C 1.012 178.615 177.584 0.032 0.000 1.176 201 A CA 1.272 53.334 52.037 0.042 0.000 0.628 201 A CB 0.051 19.064 19.000 0.021 0.000 0.816 201 A HN 0.794 nan 8.150 nan 0.000 0.444 202 A N -1.690 121.135 122.820 0.008 0.000 2.601 202 A HA 0.651 4.974 4.320 0.006 0.000 0.291 202 A C -1.387 176.180 177.584 -0.029 0.000 1.075 202 A CA -0.476 51.555 52.037 -0.009 0.000 0.671 202 A CB 0.525 19.511 19.000 -0.024 0.000 1.277 202 A HN 0.240 nan 8.150 nan 0.000 0.417 203 I N 1.669 122.231 120.570 -0.014 0.000 2.418 203 I HA 0.466 4.640 4.170 0.006 0.000 0.287 203 I C -0.601 175.579 176.117 0.104 0.000 1.008 203 I CA -0.356 60.944 61.300 -0.001 0.000 1.104 203 I CB 1.607 39.614 38.000 0.011 0.000 1.264 203 I HN 0.667 nan 8.210 nan 0.000 0.438 204 I N 7.687 128.292 120.570 0.057 0.000 2.525 204 I HA 0.646 4.819 4.170 0.006 0.000 0.301 204 I C -1.380 174.929 176.117 0.320 0.000 0.992 204 I CA -0.531 60.778 61.300 0.016 0.000 1.162 204 I CB 1.468 39.252 38.000 -0.360 0.000 1.332 204 I HN 0.572 nan 8.210 nan 0.000 0.458 205 F N 3.486 123.508 119.950 0.119 0.000 2.703 205 F HA 0.481 5.011 4.527 0.005 0.000 0.308 205 F C -1.682 174.350 175.800 0.387 0.000 1.126 205 F CA -1.091 57.180 58.000 0.452 0.000 0.959 205 F CB 0.783 40.096 39.000 0.522 0.000 1.297 205 F HN 0.363 nan 8.300 nan 0.000 0.441 206 E N 3.489 123.931 120.200 0.403 0.000 2.152 206 E HA 0.246 4.599 4.350 0.006 0.000 0.285 206 E C -2.095 174.674 176.600 0.283 0.000 1.043 206 E CA -1.656 54.841 56.400 0.161 0.000 0.839 206 E CB 1.404 31.180 29.700 0.127 0.000 1.069 206 E HN 0.412 nan 8.360 nan 0.000 0.399 207 P HA -0.153 nan 4.420 nan 0.000 0.216 207 P C -0.116 177.404 177.300 0.367 0.000 1.150 207 P CA 0.984 64.269 63.100 0.308 0.000 0.843 207 P CB 0.342 32.113 31.700 0.119 0.000 0.787 208 V N -0.256 119.801 119.914 0.238 0.000 2.488 208 V HA 0.141 4.264 4.120 0.006 0.000 0.293 208 V C -0.072 176.092 176.094 0.116 0.000 1.027 208 V CA -0.937 61.483 62.300 0.199 0.000 0.862 208 V CB 2.168 34.083 31.823 0.153 0.000 1.008 208 V HN -0.310 nan 8.190 nan 0.000 0.428 209 V N 4.095 124.019 119.914 0.017 0.000 2.740 209 V HA 0.388 4.511 4.120 0.006 0.000 0.303 209 V C 1.341 177.438 176.094 0.005 0.000 1.054 209 V CA 1.258 63.508 62.300 -0.083 0.000 1.106 209 V CB 1.139 32.763 31.823 -0.333 0.000 0.957 209 V HN 1.033 nan 8.190 nan 0.000 0.486 210 G N 1.729 110.546 108.800 0.027 0.000 2.695 210 G HA2 -0.005 3.958 3.960 0.006 0.000 0.205 210 G HA3 -0.005 3.958 3.960 0.006 0.000 0.205 210 G C 0.798 175.733 174.900 0.059 0.000 1.068 210 G CA -0.145 44.984 45.100 0.048 0.000 0.842 210 G HN 0.583 nan 8.290 nan 0.000 0.628 211 N N 1.186 119.912 118.700 0.043 0.000 2.398 211 N HA 0.111 4.855 4.740 0.006 0.000 0.188 211 N C 1.368 176.910 175.510 0.053 0.000 1.122 211 N CA 0.655 53.722 53.050 0.028 0.000 0.866 211 N CB 0.736 39.229 38.487 0.011 0.000 0.970 211 N HN 0.301 nan 8.380 nan 0.000 0.462 212 A N 0.200 123.090 122.820 0.117 0.000 2.594 212 A HA 0.568 4.891 4.320 0.006 0.000 0.287 212 A C 0.893 178.772 177.584 0.491 0.000 1.227 212 A CA 0.097 52.348 52.037 0.356 0.000 0.952 212 A CB -0.114 19.086 19.000 0.333 0.000 1.161 212 A HN 0.200 nan 8.150 nan 0.000 0.524 213 G N -1.133 107.812 108.800 0.241 0.000 2.795 213 G HA2 -0.003 3.960 3.960 0.006 0.000 0.664 213 G HA3 -0.003 3.960 3.960 0.006 0.000 0.664 213 G C -0.329 174.688 174.900 0.195 0.000 1.381 213 G CA -0.500 44.658 45.100 0.097 0.000 0.853 213 G HN 0.916 nan 8.290 nan 0.000 0.545 214 V N 1.106 121.079 119.914 0.099 0.000 2.521 214 V HA 0.455 4.579 4.120 0.006 0.000 0.286 214 V C 0.958 177.191 176.094 0.232 0.000 1.034 214 V CA 0.297 62.670 62.300 0.122 0.000 1.045 214 V CB 0.693 32.540 31.823 0.041 0.000 0.974 214 V HN 0.619 nan 8.190 nan 0.000 0.480 215 L N 5.887 127.182 121.223 0.119 0.000 2.381 215 L HA 0.579 4.922 4.340 0.006 0.000 0.274 215 L C -0.641 176.321 176.870 0.153 0.000 0.988 215 L CA -0.761 54.137 54.840 0.097 0.000 0.824 215 L CB 2.158 44.199 42.059 -0.031 0.000 1.263 215 L HN 0.323 nan 8.230 nan 0.000 0.410 216 V N 4.050 124.070 119.914 0.177 0.000 2.394 216 V HA 0.353 4.477 4.120 0.006 0.000 0.282 216 V C -1.913 174.326 176.094 0.243 0.000 1.031 216 V CA -1.623 60.796 62.300 0.197 0.000 0.881 216 V CB 1.438 33.338 31.823 0.127 0.000 0.982 216 V HN 0.594 nan 8.190 nan 0.000 0.451 217 P HA 0.148 nan 4.420 nan 0.000 0.271 217 P C 0.014 177.397 177.300 0.137 0.000 1.216 217 P CA 0.053 63.297 63.100 0.240 0.000 0.771 217 P CB 0.762 32.650 31.700 0.312 0.000 0.864 218 T N -1.197 113.410 114.554 0.087 0.000 2.849 218 T HA 0.083 4.437 4.350 0.006 0.000 0.284 218 T C 1.259 175.997 174.700 0.064 0.000 1.004 218 T CA -0.446 61.688 62.100 0.056 0.000 1.021 218 T CB 1.026 69.904 68.868 0.017 0.000 1.013 218 T HN 0.532 nan 8.240 nan 0.000 0.527 219 E N 0.240 120.460 120.200 0.034 0.000 2.085 219 E HA -0.247 4.106 4.350 0.006 0.000 0.194 219 E C 1.434 178.037 176.600 0.005 0.000 0.994 219 E CA 1.639 58.048 56.400 0.014 0.000 0.801 219 E CB -0.184 29.517 29.700 0.003 0.000 0.743 219 E HN 0.830 nan 8.360 nan 0.000 0.453 220 D N -0.809 119.602 120.400 0.017 0.000 2.183 220 D HA -0.143 4.500 4.640 0.006 0.000 0.203 220 D C 1.583 177.902 176.300 0.032 0.000 0.969 220 D CA 0.576 54.585 54.000 0.014 0.000 0.842 220 D CB -0.184 40.626 40.800 0.016 0.000 0.957 220 D HN 0.212 nan 8.370 nan 0.000 0.484 221 F N 0.827 120.692 119.950 -0.142 0.000 2.146 221 F HA -0.010 4.520 4.527 0.005 0.000 0.298 221 F C 1.861 177.524 175.800 -0.227 0.000 1.096 221 F CA 1.084 58.944 58.000 -0.232 0.000 1.275 221 F CB -0.432 38.357 39.000 -0.352 0.000 1.008 221 F HN -0.032 nan 8.300 nan 0.000 0.480 222 L N 0.210 121.310 121.223 -0.206 0.000 2.083 222 L HA -0.239 4.105 4.340 0.006 0.000 0.209 222 L C 2.601 179.414 176.870 -0.095 0.000 1.083 222 L CA 1.774 56.484 54.840 -0.217 0.000 0.752 222 L CB -0.763 41.269 42.059 -0.046 0.000 0.899 222 L HN 0.138 nan 8.230 nan 0.000 0.433 223 K N 0.547 120.896 120.400 -0.084 0.000 2.026 223 K HA -0.183 4.140 4.320 0.006 0.000 0.208 223 K C 2.161 178.728 176.600 -0.054 0.000 1.048 223 K CA 1.373 57.629 56.287 -0.052 0.000 0.929 223 K CB -0.090 32.384 32.500 -0.044 0.000 0.713 223 K HN 0.241 nan 8.250 nan 0.000 0.439 224 A N 1.442 124.195 122.820 -0.111 0.000 1.933 224 A HA -0.120 4.203 4.320 0.006 0.000 0.218 224 A C 2.138 179.607 177.584 -0.191 0.000 1.175 224 A CA 1.263 53.232 52.037 -0.113 0.000 0.628 224 A CB -0.603 18.343 19.000 -0.090 0.000 0.814 224 A HN 0.337 nan 8.150 nan 0.000 0.444 225 L N -1.562 119.427 121.223 -0.391 0.000 2.012 225 L HA -0.235 4.108 4.340 0.006 0.000 0.210 225 L C 2.533 179.200 176.870 -0.337 0.000 1.073 225 L CA 1.786 56.323 54.840 -0.504 0.000 0.748 225 L CB -0.641 40.871 42.059 -0.912 0.000 0.891 225 L HN 0.486 nan 8.230 nan 0.000 0.431 226 H N -0.925 118.015 119.070 -0.217 0.000 2.495 226 H HA -0.097 4.462 4.556 0.006 0.000 0.287 226 H C 2.088 177.380 175.328 -0.060 0.000 1.033 226 H CA 0.793 56.769 56.048 -0.121 0.000 1.307 226 H CB 0.072 29.770 29.762 -0.107 0.000 1.401 226 H HN 0.337 nan 8.280 nan 0.000 0.555 227 E N 0.250 120.482 120.200 0.053 0.000 2.204 227 E HA -0.121 4.233 4.350 0.006 0.000 0.195 227 E C 2.243 178.937 176.600 0.156 0.000 0.990 227 E CA 0.613 57.063 56.400 0.084 0.000 0.821 227 E CB -0.007 29.740 29.700 0.079 0.000 0.750 227 E HN 0.523 nan 8.360 nan 0.000 0.477 228 A N 1.501 124.371 122.820 0.084 0.000 2.019 228 A HA -0.228 4.096 4.320 0.006 0.000 0.219 228 A C 1.826 179.507 177.584 0.163 0.000 1.164 228 A CA 1.265 53.371 52.037 0.116 0.000 0.644 228 A CB -0.251 18.726 19.000 -0.038 0.000 0.805 228 A HN 0.081 nan 8.150 nan 0.000 0.449 229 K N -0.160 120.286 120.400 0.077 0.000 2.147 229 K HA -0.065 4.258 4.320 0.006 0.000 0.205 229 K C 2.074 178.715 176.600 0.069 0.000 1.049 229 K CA 1.046 57.367 56.287 0.057 0.000 0.936 229 K CB -0.309 32.205 32.500 0.023 0.000 0.722 229 K HN 0.450 nan 8.250 nan 0.000 0.446 230 A N 0.319 123.174 122.820 0.058 0.000 2.121 230 A HA -0.119 4.204 4.320 0.006 0.000 0.218 230 A C 1.252 178.763 177.584 -0.122 0.000 1.154 230 A CA 0.981 52.985 52.037 -0.055 0.000 0.679 230 A CB -0.449 18.470 19.000 -0.136 0.000 0.795 230 A HN 0.303 nan 8.150 nan 0.000 0.458 231 Y N -0.990 119.307 120.300 -0.005 0.000 2.490 231 Y HA 0.331 4.884 4.550 0.005 0.000 0.281 231 Y C 1.845 177.748 175.900 0.004 0.000 1.174 231 Y CA 0.376 58.474 58.100 -0.004 0.000 1.295 231 Y CB 0.131 38.585 38.460 -0.009 0.000 1.062 231 Y HN 0.429 nan 8.280 nan 0.000 0.522 232 G N -0.179 108.697 108.800 0.127 0.000 2.157 232 G HA2 -0.267 3.697 3.960 0.006 0.000 0.248 232 G HA3 -0.267 3.697 3.960 0.006 0.000 0.248 232 G C -0.070 174.894 174.900 0.107 0.000 0.979 232 G CA 0.107 45.267 45.100 0.099 0.000 0.650 232 G HN 0.095 nan 8.290 nan 0.000 0.529 233 V N 2.007 121.986 119.914 0.108 0.000 2.614 233 V HA 0.446 4.570 4.120 0.006 0.000 0.291 233 V C 1.192 177.316 176.094 0.049 0.000 1.049 233 V CA -0.329 62.013 62.300 0.070 0.000 1.038 233 V CB 1.521 33.367 31.823 0.039 0.000 0.980 233 V HN 0.314 nan 8.190 nan 0.000 0.481 234 L N 5.049 126.297 121.223 0.042 0.000 2.305 234 L HA 0.370 4.713 4.340 0.006 0.000 0.281 234 L C -0.283 176.581 176.870 -0.010 0.000 1.085 234 L CA -0.556 54.293 54.840 0.014 0.000 0.813 234 L CB 1.190 43.257 42.059 0.014 0.000 1.157 234 L HN 0.449 nan 8.230 nan 0.000 0.436 235 L N 5.599 126.802 121.223 -0.033 0.000 2.260 235 L HA 0.419 4.763 4.340 0.006 0.000 0.289 235 L C -0.282 176.599 176.870 0.018 0.000 1.057 235 L CA 0.252 55.084 54.840 -0.013 0.000 0.811 235 L CB 0.661 42.654 42.059 -0.110 0.000 1.184 235 L HN 0.347 nan 8.230 nan 0.000 0.429 236 I N 5.737 126.346 120.570 0.065 0.000 2.359 236 I HA 0.414 4.588 4.170 0.006 0.000 0.284 236 I C 0.167 176.202 176.117 -0.137 0.000 1.018 236 I CA -0.586 60.695 61.300 -0.031 0.000 1.173 236 I CB 1.427 39.377 38.000 -0.084 0.000 1.326 236 I HN 0.727 nan 8.210 nan 0.000 0.462 237 A N 4.762 127.437 122.820 -0.242 0.000 2.310 237 A HA 0.210 4.533 4.320 0.006 0.000 0.300 237 A C -0.167 177.188 177.584 -0.381 0.000 1.269 237 A CA -0.366 51.329 52.037 -0.570 0.000 0.909 237 A CB 0.133 18.929 19.000 -0.340 0.000 1.144 237 A HN 0.672 nan 8.150 nan 0.000 0.540 238 D N 2.805 122.967 120.400 -0.397 0.000 2.422 238 D HA 0.103 4.747 4.640 0.006 0.000 0.227 238 D C 0.272 176.505 176.300 -0.111 0.000 1.190 238 D CA 0.133 54.033 54.000 -0.167 0.000 0.905 238 D CB 0.438 41.242 40.800 0.007 0.000 1.034 238 D HN 0.573 nan 8.370 nan 0.000 0.507 239 E N 2.840 122.976 120.200 -0.107 0.000 2.423 239 E HA 0.044 4.398 4.350 0.006 0.000 0.198 239 E C 1.537 178.135 176.600 -0.002 0.000 1.038 239 E CA -0.136 56.228 56.400 -0.059 0.000 1.011 239 E CB 0.919 30.560 29.700 -0.098 0.000 1.118 239 E HN 0.341 nan 8.360 nan 0.000 0.451 240 V N 0.906 120.837 119.914 0.029 0.000 2.392 240 V HA -0.272 3.851 4.120 0.006 0.000 0.249 240 V C 2.197 178.355 176.094 0.108 0.000 1.059 240 V CA 1.832 64.176 62.300 0.073 0.000 1.051 240 V CB -0.275 31.594 31.823 0.077 0.000 0.658 240 V HN 0.392 nan 8.190 nan 0.000 0.455 241 M N -0.134 119.537 119.600 0.119 0.000 2.552 241 M HA -0.065 4.419 4.480 0.006 0.000 0.264 241 M C 2.195 178.602 176.300 0.179 0.000 1.159 241 M CA 1.627 57.026 55.300 0.165 0.000 1.176 241 M CB 0.114 32.852 32.600 0.230 0.000 1.327 241 M HN 0.528 nan 8.290 nan 0.000 0.481 242 T N -1.757 112.882 114.554 0.140 0.000 3.043 242 T HA 0.168 4.522 4.350 0.006 0.000 0.263 242 T C 1.155 175.914 174.700 0.097 0.000 1.094 242 T CA 0.365 62.545 62.100 0.134 0.000 1.127 242 T CB -1.021 67.909 68.868 0.103 0.000 0.905 242 T HN 0.406 nan 8.240 nan 0.000 0.490 243 G N 0.595 109.422 108.800 0.045 0.000 2.305 243 G HA2 0.344 4.307 3.960 0.006 0.000 0.243 243 G HA3 0.344 4.307 3.960 0.006 0.000 0.243 243 G C -0.022 174.879 174.900 0.002 0.000 1.288 243 G CA -0.487 44.541 45.100 -0.119 0.000 0.901 243 G HN 0.329 nan 8.290 nan 0.000 0.516 244 F N -0.758 119.265 119.950 0.122 0.000 2.890 244 F HA -0.265 4.265 4.527 0.005 0.000 0.346 244 F C 1.919 177.919 175.800 0.333 0.000 0.660 244 F CA 1.535 59.630 58.000 0.158 0.000 1.091 244 F CB -1.162 37.929 39.000 0.152 0.000 1.535 244 F HN 0.598 nan 8.300 nan 0.000 0.314 245 R N 0.588 121.314 120.500 0.377 0.000 2.102 245 R HA 0.272 4.615 4.340 0.006 0.000 0.208 245 R C 1.888 178.442 176.300 0.423 0.000 1.131 245 R CA 0.565 56.916 56.100 0.420 0.000 1.054 245 R CB -0.091 30.387 30.300 0.296 0.000 0.954 245 R HN 0.397 nan 8.270 nan 0.000 0.465 246 L N 0.695 122.050 121.223 0.220 0.000 2.376 246 L HA 0.219 4.562 4.340 0.006 0.000 0.219 246 L C 0.578 177.444 176.870 -0.008 0.000 1.133 246 L CA 0.514 55.442 54.840 0.146 0.000 0.816 246 L CB 0.071 42.187 42.059 0.095 0.000 0.933 246 L HN 0.307 nan 8.230 nan 0.000 0.449 247 A N -2.353 120.319 122.820 -0.246 0.000 2.544 247 A HA 0.225 4.548 4.320 0.006 0.000 0.291 247 A C -0.219 176.980 177.584 -0.640 0.000 1.055 247 A CA -0.673 50.893 52.037 -0.784 0.000 0.651 247 A CB -0.166 18.620 19.000 -0.356 0.000 1.296 247 A HN -0.071 nan 8.150 nan 0.000 0.431 248 F N 1.185 120.680 119.950 -0.757 0.000 2.126 248 F HA 0.047 4.577 4.527 0.006 0.000 0.299 248 F C 1.936 177.644 175.800 -0.154 0.000 1.096 248 F CA 2.914 60.847 58.000 -0.111 0.000 1.255 248 F CB -0.123 38.888 39.000 0.018 0.000 0.997 248 F HN 0.656 nan 8.300 nan 0.000 0.479 249 G N -0.589 107.978 108.800 -0.388 0.000 3.383 249 G HA2 0.397 4.360 3.960 0.006 0.000 0.251 249 G HA3 0.397 4.360 3.960 0.006 0.000 0.251 249 G C 0.908 175.431 174.900 -0.627 0.000 1.203 249 G CA 0.286 44.920 45.100 -0.777 0.000 0.852 249 G HN 0.862 nan 8.290 nan 0.000 0.531 250 G N -0.081 108.503 108.800 -0.360 0.000 2.578 250 G HA2 0.036 4.000 3.960 0.006 0.000 0.275 250 G HA3 0.036 4.000 3.960 0.006 0.000 0.275 250 G C 1.393 176.259 174.900 -0.056 0.000 1.271 250 G CA 0.449 45.466 45.100 -0.138 0.000 0.941 250 G HN 1.170 nan 8.290 nan 0.000 0.564 251 A N -2.043 120.793 122.820 0.027 0.000 2.015 251 A HA 0.154 4.477 4.320 0.006 0.000 0.219 251 A C 2.589 180.213 177.584 0.067 0.000 1.163 251 A CA 2.872 54.944 52.037 0.060 0.000 0.646 251 A CB -0.852 18.203 19.000 0.093 0.000 0.806 251 A HN 1.303 nan 8.150 nan 0.000 0.448 252 T N -0.497 114.110 114.554 0.088 0.000 2.720 252 T HA -0.168 4.186 4.350 0.006 0.000 0.268 252 T C 1.871 176.589 174.700 0.030 0.000 1.037 252 T CA 1.652 63.819 62.100 0.111 0.000 1.144 252 T CB -0.148 68.882 68.868 0.269 0.000 0.864 252 T HN 0.740 nan 8.240 nan 0.000 0.444 253 E N 0.227 120.393 120.200 -0.056 0.000 2.046 253 E HA -0.081 4.272 4.350 0.006 0.000 0.190 253 E C 2.240 178.818 176.600 -0.037 0.000 0.982 253 E CA 0.656 57.011 56.400 -0.075 0.000 0.800 253 E CB -0.166 29.444 29.700 -0.151 0.000 0.756 253 E HN 0.273 nan 8.360 nan 0.000 0.449 254 L N 0.857 122.060 121.223 -0.032 0.000 2.012 254 L HA -0.152 4.191 4.340 0.006 0.000 0.210 254 L C 2.003 178.884 176.870 0.019 0.000 1.073 254 L CA 1.696 56.533 54.840 -0.005 0.000 0.748 254 L CB -0.157 41.909 42.059 0.011 0.000 0.891 254 L HN 0.216 nan 8.230 nan 0.000 0.431 255 L N -0.921 120.325 121.223 0.038 0.000 2.607 255 L HA 0.329 4.672 4.340 0.006 0.000 0.228 255 L C 1.276 178.160 176.870 0.023 0.000 1.123 255 L CA 0.363 55.231 54.840 0.047 0.000 0.890 255 L CB -0.602 41.511 42.059 0.091 0.000 1.103 255 L HN 0.465 nan 8.230 nan 0.000 0.468 256 G N 1.560 110.369 108.800 0.015 0.000 2.272 256 G HA2 -0.261 3.702 3.960 0.006 0.000 0.280 256 G HA3 -0.261 3.702 3.960 0.006 0.000 0.280 256 G C 0.107 175.002 174.900 -0.009 0.000 1.067 256 G CA -0.100 44.995 45.100 -0.007 0.000 0.902 256 G HN 0.232 nan 8.290 nan 0.000 0.500 257 L N -1.151 120.111 121.223 0.065 0.000 2.464 257 L HA 0.454 4.798 4.340 0.006 0.000 0.264 257 L C 1.081 178.022 176.870 0.119 0.000 1.199 257 L CA -0.016 54.929 54.840 0.176 0.000 0.818 257 L CB 0.690 42.886 42.059 0.228 0.000 1.102 257 L HN 0.097 nan 8.230 nan 0.000 0.473 258 K N 2.329 122.895 120.400 0.276 0.000 2.877 258 K HA 0.302 4.625 4.320 0.006 0.000 0.176 258 K C -2.457 174.047 176.600 -0.161 0.000 1.075 258 K CA -1.394 54.889 56.287 -0.006 0.000 0.939 258 K CB 0.886 33.422 32.500 0.060 0.000 1.237 258 K HN 0.328 nan 8.250 nan 0.000 0.607 259 P HA 0.106 nan 4.420 nan 0.000 0.276 259 P C -0.357 176.653 177.300 -0.484 0.000 1.252 259 P CA -0.106 62.783 63.100 -0.352 0.000 0.802 259 P CB 1.297 32.847 31.700 -0.249 0.000 1.035 260 D N -0.131 120.143 120.400 -0.210 0.000 2.301 260 D HA 0.160 4.803 4.640 0.006 0.000 0.206 260 D C 0.545 176.878 176.300 0.055 0.000 0.979 260 D CA 1.003 54.943 54.000 -0.099 0.000 0.874 260 D CB 0.482 41.236 40.800 -0.077 0.000 0.968 260 D HN 0.269 nan 8.370 nan 0.000 0.510 261 L N 0.293 121.542 121.223 0.043 0.000 2.434 261 L HA 0.465 4.809 4.340 0.006 0.000 0.260 261 L C -1.114 175.797 176.870 0.070 0.000 0.983 261 L CA -0.843 54.057 54.840 0.100 0.000 0.820 261 L CB 3.484 45.550 42.059 0.011 0.000 1.361 261 L HN -0.320 nan 8.230 nan 0.000 0.410 262 V N 0.857 120.800 119.914 0.047 0.000 2.789 262 V HA 0.731 4.855 4.120 0.006 0.000 0.311 262 V C -0.523 175.491 176.094 -0.134 0.000 1.073 262 V CA -0.117 62.129 62.300 -0.089 0.000 0.921 262 V CB 2.542 34.242 31.823 -0.204 0.000 1.009 262 V HN 0.875 nan 8.190 nan 0.000 0.426 263 T N 5.347 119.820 114.554 -0.136 0.000 2.859 263 T HA 0.822 5.176 4.350 0.006 0.000 0.281 263 T C -0.671 173.971 174.700 -0.095 0.000 1.005 263 T CA -0.622 61.430 62.100 -0.079 0.000 1.025 263 T CB 1.464 70.298 68.868 -0.057 0.000 0.977 263 T HN 0.587 nan 8.240 nan 0.000 0.458 264 L N 1.255 122.455 121.223 -0.039 0.000 2.327 264 L HA 0.931 5.275 4.340 0.006 0.000 0.258 264 L C 0.605 177.543 176.870 0.113 0.000 1.024 264 L CA -0.884 53.972 54.840 0.026 0.000 0.825 264 L CB 2.317 44.408 42.059 0.052 0.000 1.386 264 L HN 1.088 nan 8.230 nan 0.000 0.417 265 G N -0.837 108.065 108.800 0.171 0.000 2.364 265 G HA2 0.294 4.257 3.960 0.006 0.000 0.286 265 G HA3 0.294 4.257 3.960 0.006 0.000 0.286 265 G C -0.753 174.242 174.900 0.158 0.000 1.241 265 G CA -0.065 45.127 45.100 0.153 0.000 0.887 265 G HN 0.528 nan 8.290 nan 0.000 0.484 266 K N -1.126 119.339 120.400 0.108 0.000 5.335 266 K HA -0.339 3.985 4.320 0.006 0.000 0.272 266 K C 2.085 178.725 176.600 0.066 0.000 0.665 266 K CA 2.349 58.681 56.287 0.076 0.000 0.885 266 K CB -1.367 31.168 32.500 0.058 0.000 0.784 266 K HN 0.379 nan 8.250 nan 0.000 0.859 267 I N 1.196 121.825 120.570 0.098 0.000 2.335 267 I HA -0.260 3.914 4.170 0.006 0.000 0.251 267 I C 2.515 178.620 176.117 -0.020 0.000 1.129 267 I CA 1.188 62.528 61.300 0.067 0.000 1.402 267 I CB -0.257 37.846 38.000 0.173 0.000 1.069 267 I HN 0.312 nan 8.210 nan 0.000 0.424 268 L N 1.047 122.297 121.223 0.045 0.000 2.129 268 L HA -0.148 4.196 4.340 0.006 0.000 0.212 268 L C 2.021 178.860 176.870 -0.051 0.000 1.087 268 L CA 2.105 56.920 54.840 -0.041 0.000 0.757 268 L CB -0.753 41.417 42.059 0.186 0.000 0.896 268 L HN 0.185 nan 8.230 nan 0.000 0.434 269 G N -2.379 106.414 108.800 -0.013 0.000 3.233 269 G HA2 0.290 4.253 3.960 0.006 0.000 0.234 269 G HA3 0.290 4.253 3.960 0.006 0.000 0.234 269 G C 1.134 176.011 174.900 -0.039 0.000 1.137 269 G CA 0.214 45.295 45.100 -0.032 0.000 0.763 269 G HN 0.728 nan 8.290 nan 0.000 0.549 270 G N -0.528 108.244 108.800 -0.046 0.000 2.244 270 G HA2 0.123 4.086 3.960 0.006 0.000 0.274 270 G HA3 0.123 4.086 3.960 0.006 0.000 0.274 270 G C 1.192 176.077 174.900 -0.025 0.000 1.002 270 G CA 1.357 46.430 45.100 -0.044 0.000 0.740 270 G HN 1.825 nan 8.290 nan 0.000 0.516 271 G N -2.233 106.559 108.800 -0.013 0.000 2.296 271 G HA2 -0.072 3.891 3.960 0.006 0.000 0.188 271 G HA3 -0.072 3.891 3.960 0.006 0.000 0.188 271 G C 0.219 175.128 174.900 0.015 0.000 1.000 271 G CA 0.095 45.195 45.100 0.000 0.000 0.672 271 G HN 1.086 nan 8.290 nan 0.000 0.483 272 L N 1.124 122.351 121.223 0.007 0.000 2.330 272 L HA 0.542 4.885 4.340 0.006 0.000 0.271 272 L C -2.209 174.669 176.870 0.014 0.000 1.013 272 L CA -2.389 52.457 54.840 0.010 0.000 0.816 272 L CB 1.722 43.778 42.059 -0.006 0.000 1.287 272 L HN -0.180 nan 8.230 nan 0.000 0.435 273 P HA 0.149 nan 4.420 nan 0.000 0.258 273 P C -1.116 176.199 177.300 0.025 0.000 1.187 273 P CA 0.317 63.437 63.100 0.033 0.000 0.767 273 P CB 0.504 32.225 31.700 0.035 0.000 0.770 274 A N 2.625 125.471 122.820 0.044 0.000 2.582 274 A HA 0.768 5.092 4.320 0.006 0.000 0.297 274 A C -1.412 176.238 177.584 0.110 0.000 1.059 274 A CA -0.054 52.017 52.037 0.057 0.000 0.705 274 A CB 1.255 20.256 19.000 0.002 0.000 1.279 274 A HN 0.539 nan 8.150 nan 0.000 0.404 275 A N 0.097 123.016 122.820 0.164 0.000 2.568 275 A HA 1.158 5.481 4.320 0.006 0.000 0.291 275 A C -0.421 177.291 177.584 0.213 0.000 1.159 275 A CA -0.018 52.121 52.037 0.170 0.000 0.679 275 A CB 0.904 19.975 19.000 0.118 0.000 1.285 275 A HN 2.828 nan 8.150 nan 0.000 0.428 276 A N -1.011 121.885 122.820 0.128 0.000 2.586 276 A HA 0.758 5.082 4.320 0.006 0.000 0.291 276 A C -1.715 175.884 177.584 0.024 0.000 1.062 276 A CA -0.153 51.885 52.037 0.002 0.000 0.666 276 A CB 0.672 19.557 19.000 -0.192 0.000 1.281 276 A HN 2.221 nan 8.150 nan 0.000 0.421 277 Y N -1.595 118.595 120.300 -0.184 0.000 2.477 277 Y HA 0.925 5.478 4.550 0.006 0.000 0.347 277 Y C -0.287 175.476 175.900 -0.227 0.000 0.981 277 Y CA -0.883 57.108 58.100 -0.182 0.000 1.033 277 Y CB 1.418 39.792 38.460 -0.143 0.000 1.245 277 Y HN 1.664 nan 8.280 nan 0.000 0.455 278 A N 1.560 124.295 122.820 -0.143 0.000 2.609 278 A HA 1.016 5.339 4.320 0.006 0.000 0.291 278 A C -0.491 176.994 177.584 -0.165 0.000 1.096 278 A CA -0.339 51.546 52.037 -0.253 0.000 0.684 278 A CB 1.419 20.197 19.000 -0.370 0.000 1.282 278 A HN 1.928 nan 8.150 nan 0.000 0.412 279 G N -0.240 108.444 108.800 -0.195 0.000 2.340 279 G HA2 0.561 4.524 3.960 0.006 0.000 0.299 279 G HA3 0.561 4.524 3.960 0.006 0.000 0.299 279 G C -0.793 174.049 174.900 -0.096 0.000 1.291 279 G CA -0.296 44.764 45.100 -0.067 0.000 0.841 279 G HN 1.319 nan 8.290 nan 0.000 0.500 280 R N -0.231 120.282 120.500 0.023 0.000 2.738 280 R HA 0.394 4.738 4.340 0.006 0.000 0.268 280 R C 1.397 177.669 176.300 -0.046 0.000 1.062 280 R CA -0.014 56.084 56.100 -0.003 0.000 1.158 280 R CB 1.031 31.363 30.300 0.053 0.000 1.046 280 R HN 0.628 nan 8.270 nan 0.000 0.493 281 R N 0.902 121.381 120.500 -0.035 0.000 2.105 281 R HA -0.219 4.124 4.340 0.006 0.000 0.239 281 R C 1.937 178.227 176.300 -0.016 0.000 1.135 281 R CA 2.250 58.331 56.100 -0.032 0.000 0.967 281 R CB -0.239 30.050 30.300 -0.018 0.000 0.861 281 R HN 0.934 nan 8.270 nan 0.000 0.442 282 E N 0.005 120.204 120.200 -0.001 0.000 2.209 282 E HA -0.203 4.151 4.350 0.006 0.000 0.196 282 E C 1.702 178.309 176.600 0.012 0.000 0.993 282 E CA 1.470 57.898 56.400 0.047 0.000 0.819 282 E CB -0.180 29.575 29.700 0.092 0.000 0.745 282 E HN 0.501 nan 8.360 nan 0.000 0.477 283 I N 0.058 120.519 120.570 -0.181 0.000 2.512 283 I HA -0.099 4.074 4.170 0.006 0.000 0.247 283 I C 2.405 178.457 176.117 -0.108 0.000 1.094 283 I CA 0.284 61.361 61.300 -0.372 0.000 1.427 283 I CB -0.161 37.525 38.000 -0.524 0.000 1.149 283 I HN 0.101 nan 8.210 nan 0.000 0.438 284 M N 0.999 120.552 119.600 -0.078 0.000 2.358 284 M HA -0.177 4.306 4.480 0.006 0.000 0.264 284 M C 1.955 178.247 176.300 -0.014 0.000 1.064 284 M CA 1.456 56.732 55.300 -0.039 0.000 1.093 284 M CB -1.124 31.425 32.600 -0.085 0.000 1.401 284 M HN 0.384 nan 8.290 nan 0.000 0.440 285 E N -0.550 119.650 120.200 0.001 0.000 2.516 285 E HA -0.111 4.242 4.350 0.006 0.000 0.199 285 E C 1.213 177.838 176.600 0.043 0.000 1.069 285 E CA 0.468 56.878 56.400 0.016 0.000 0.876 285 E CB -0.113 29.601 29.700 0.023 0.000 0.843 285 E HN 0.242 nan 8.360 nan 0.000 0.530 286 K N 0.838 121.277 120.400 0.066 0.000 2.418 286 K HA 0.107 4.430 4.320 0.006 0.000 0.195 286 K C 0.394 177.031 176.600 0.062 0.000 1.035 286 K CA 0.117 56.453 56.287 0.082 0.000 1.003 286 K CB 0.384 32.962 32.500 0.130 0.000 0.793 286 K HN 0.066 nan 8.250 nan 0.000 0.494 287 V N 2.160 122.104 119.914 0.050 0.000 2.649 287 V HA 0.190 4.314 4.120 0.006 0.000 0.292 287 V C 0.600 176.701 176.094 0.013 0.000 1.055 287 V CA -0.997 61.329 62.300 0.043 0.000 1.023 287 V CB 1.107 32.968 31.823 0.063 0.000 0.992 287 V HN 0.202 nan 8.190 nan 0.000 0.480 288 A N 7.102 129.920 122.820 -0.004 0.000 2.483 288 A HA 0.348 4.671 4.320 0.006 0.000 0.238 288 A C -0.774 176.786 177.584 -0.039 0.000 1.070 288 A CA -0.669 51.364 52.037 -0.007 0.000 0.770 288 A CB -0.132 18.855 19.000 -0.022 0.000 1.008 288 A HN 0.797 nan 8.150 nan 0.000 0.497 289 P HA 0.063 nan 4.420 nan 0.000 0.253 289 P C 0.824 178.137 177.300 0.022 0.000 1.260 289 P CA 0.405 63.516 63.100 0.019 0.000 0.800 289 P CB 0.164 31.876 31.700 0.019 0.000 1.162 290 L N -1.417 119.813 121.223 0.012 0.000 2.162 290 L HA 0.199 4.542 4.340 0.006 0.000 0.205 290 L C 1.545 178.432 176.870 0.029 0.000 1.086 290 L CA 0.970 55.819 54.840 0.016 0.000 0.778 290 L CB -0.611 41.452 42.059 0.006 0.000 0.928 290 L HN 0.078 nan 8.230 nan 0.000 0.446 291 G N -1.379 107.443 108.800 0.037 0.000 3.105 291 G HA2 0.374 4.337 3.960 0.006 0.000 0.277 291 G HA3 0.374 4.337 3.960 0.006 0.000 0.277 291 G C -2.284 172.652 174.900 0.061 0.000 1.375 291 G CA -0.376 44.753 45.100 0.048 0.000 0.962 291 G HN -0.236 nan 8.290 nan 0.000 0.541 292 P HA 0.066 nan 4.420 nan 0.000 0.241 292 P C 0.269 177.619 177.300 0.083 0.000 1.191 292 P CA 0.234 63.374 63.100 0.066 0.000 0.771 292 P CB 0.374 32.099 31.700 0.043 0.000 0.929 293 V N 1.785 121.745 119.914 0.076 0.000 2.389 293 V HA 0.077 4.200 4.120 0.006 0.000 0.264 293 V C 0.146 176.295 176.094 0.091 0.000 1.049 293 V CA -0.577 61.766 62.300 0.072 0.000 0.932 293 V CB -0.638 31.212 31.823 0.045 0.000 1.011 293 V HN 0.024 nan 8.190 nan 0.000 0.475 294 Y N 4.906 125.206 120.300 -0.000 0.000 2.304 294 Y HA 0.518 5.071 4.550 0.006 0.000 0.328 294 Y C 0.224 176.127 175.900 0.004 0.000 1.123 294 Y CA 0.250 58.353 58.100 0.005 0.000 1.218 294 Y CB 0.824 39.282 38.460 -0.003 0.000 1.207 294 Y HN 0.616 nan 8.280 nan 0.000 0.495 295 Q N 4.375 123.776 119.800 -0.665 0.000 2.378 295 Q HA 0.650 4.993 4.340 0.006 0.000 0.262 295 Q C -2.278 173.405 176.000 -0.528 0.000 0.978 295 Q CA -0.524 55.047 55.803 -0.386 0.000 0.918 295 Q CB 1.750 30.423 28.738 -0.109 0.000 1.415 295 Q HN 0.893 nan 8.270 nan 0.000 0.409 296 A N 1.178 123.819 122.820 -0.299 0.000 2.566 296 A HA 1.002 5.325 4.320 0.006 0.000 0.292 296 A C -0.913 176.655 177.584 -0.027 0.000 1.112 296 A CA -0.112 51.823 52.037 -0.169 0.000 0.707 296 A CB 2.093 21.032 19.000 -0.101 0.000 1.302 296 A HN 0.812 nan 8.150 nan 0.000 0.409 297 G N -0.249 108.553 108.800 0.003 0.000 2.160 297 G HA2 0.458 4.421 3.960 0.006 0.000 0.288 297 G HA3 0.458 4.421 3.960 0.006 0.000 0.288 297 G C 0.208 175.128 174.900 0.033 0.000 1.335 297 G CA 0.555 45.673 45.100 0.029 0.000 1.249 297 G HN 0.689 nan 8.290 nan 0.000 0.614 298 T N 2.228 116.804 114.554 0.038 0.000 2.653 298 T HA -0.168 4.185 4.350 0.006 0.000 0.268 298 T C 1.932 176.650 174.700 0.029 0.000 1.035 298 T CA 1.256 63.377 62.100 0.036 0.000 1.154 298 T CB -0.126 68.763 68.868 0.035 0.000 0.862 298 T HN 0.358 nan 8.240 nan 0.000 0.441 299 L N 1.107 122.344 121.223 0.024 0.000 2.741 299 L HA 0.275 4.618 4.340 0.006 0.000 0.237 299 L C 0.521 177.401 176.870 0.017 0.000 1.178 299 L CA -0.409 54.439 54.840 0.013 0.000 0.973 299 L CB -0.067 41.993 42.059 0.003 0.000 1.255 299 L HN 0.034 nan 8.230 nan 0.000 0.498 300 S N 0.484 116.204 115.700 0.033 0.000 2.579 300 S HA 0.336 4.809 4.470 0.006 0.000 0.275 300 S C 1.252 175.870 174.600 0.031 0.000 1.345 300 S CA 0.432 58.660 58.200 0.047 0.000 1.031 300 S CB 0.997 64.241 63.200 0.073 0.000 0.892 300 S HN 0.622 nan 8.310 nan 0.000 0.529 301 G N 2.264 111.066 108.800 0.002 0.000 2.246 301 G HA2 -0.269 3.694 3.960 0.006 0.000 0.273 301 G HA3 -0.269 3.694 3.960 0.006 0.000 0.273 301 G C 0.028 174.878 174.900 -0.084 0.000 1.055 301 G CA 0.042 45.084 45.100 -0.096 0.000 0.851 301 G HN 0.815 nan 8.290 nan 0.000 0.500 302 N N 0.462 119.122 118.700 -0.068 0.000 2.357 302 N HA 0.073 4.816 4.740 0.006 0.000 0.257 302 N C -0.319 175.153 175.510 -0.063 0.000 1.250 302 N CA -0.384 52.633 53.050 -0.055 0.000 0.862 302 N CB 0.949 39.405 38.487 -0.051 0.000 1.066 302 N HN 0.064 nan 8.380 nan 0.000 0.468 303 P HA -0.175 nan 4.420 nan 0.000 0.215 303 P C 1.469 178.754 177.300 -0.026 0.000 1.163 303 P CA 1.153 64.256 63.100 0.005 0.000 0.894 303 P CB 0.221 31.964 31.700 0.072 0.000 0.791 304 L N -0.925 120.277 121.223 -0.034 0.000 2.046 304 L HA -0.141 4.203 4.340 0.006 0.000 0.208 304 L C 2.524 179.367 176.870 -0.046 0.000 1.077 304 L CA 2.165 56.986 54.840 -0.032 0.000 0.747 304 L CB -1.778 40.263 42.059 -0.029 0.000 0.896 304 L HN -0.087 nan 8.230 nan 0.000 0.432 305 A N -1.145 121.638 122.820 -0.061 0.000 1.930 305 A HA -0.169 4.155 4.320 0.006 0.000 0.217 305 A C 2.264 179.777 177.584 -0.119 0.000 1.175 305 A CA 1.526 53.517 52.037 -0.076 0.000 0.627 305 A CB -0.388 18.567 19.000 -0.075 0.000 0.815 305 A HN 0.292 nan 8.150 nan 0.000 0.443 306 M N -0.270 119.236 119.600 -0.156 0.000 2.117 306 M HA -0.104 4.380 4.480 0.006 0.000 0.262 306 M C 2.497 178.722 176.300 -0.126 0.000 1.065 306 M CA 1.620 56.795 55.300 -0.208 0.000 1.114 306 M CB -1.532 30.935 32.600 -0.222 0.000 1.361 306 M HN 0.482 nan 8.290 nan 0.000 0.408 307 A N 0.325 123.097 122.820 -0.080 0.000 1.873 307 A HA 0.040 4.364 4.320 0.006 0.000 0.215 307 A C 2.459 180.014 177.584 -0.049 0.000 1.186 307 A CA 2.069 54.075 52.037 -0.050 0.000 0.616 307 A CB -0.919 18.065 19.000 -0.026 0.000 0.823 307 A HN 0.467 nan 8.150 nan 0.000 0.442 308 A N -0.517 122.273 122.820 -0.050 0.000 1.902 308 A HA 0.133 4.456 4.320 0.006 0.000 0.217 308 A C 2.391 179.937 177.584 -0.064 0.000 1.181 308 A CA 1.927 53.938 52.037 -0.043 0.000 0.623 308 A CB -1.329 17.652 19.000 -0.033 0.000 0.818 308 A HN 0.709 nan 8.150 nan 0.000 0.443 309 G N -0.412 108.338 108.800 -0.084 0.000 2.402 309 G HA2 -0.088 3.875 3.960 0.006 0.000 0.216 309 G HA3 -0.088 3.875 3.960 0.006 0.000 0.216 309 G C 1.479 176.315 174.900 -0.106 0.000 1.162 309 G CA 1.114 46.149 45.100 -0.109 0.000 0.777 309 G HN 0.438 nan 8.290 nan 0.000 0.539 310 L N 1.382 122.554 121.223 -0.085 0.000 2.017 310 L HA 0.154 4.498 4.340 0.006 0.000 0.208 310 L C 3.068 179.911 176.870 -0.046 0.000 1.073 310 L CA 2.125 56.931 54.840 -0.056 0.000 0.745 310 L CB -0.684 41.348 42.059 -0.045 0.000 0.894 310 L HN 0.229 nan 8.230 nan 0.000 0.432 311 A N -1.819 120.971 122.820 -0.050 0.000 1.933 311 A HA -0.188 4.135 4.320 0.006 0.000 0.218 311 A C 2.249 179.787 177.584 -0.077 0.000 1.175 311 A CA 2.234 54.239 52.037 -0.052 0.000 0.628 311 A CB -1.112 17.863 19.000 -0.043 0.000 0.814 311 A HN 0.511 nan 8.150 nan 0.000 0.444 312 T N 0.132 114.636 114.554 -0.085 0.000 2.701 312 T HA -0.077 4.276 4.350 0.006 0.000 0.263 312 T C 1.719 176.391 174.700 -0.046 0.000 1.040 312 T CA 1.494 63.539 62.100 -0.092 0.000 1.147 312 T CB -0.313 68.501 68.868 -0.091 0.000 0.865 312 T HN 0.212 nan 8.240 nan 0.000 0.426 313 L N 1.253 122.447 121.223 -0.050 0.000 2.131 313 L HA -0.012 4.332 4.340 0.006 0.000 0.210 313 L C 2.429 179.354 176.870 0.092 0.000 1.092 313 L CA 1.511 56.388 54.840 0.061 0.000 0.759 313 L CB -0.797 41.255 42.059 -0.011 0.000 0.903 313 L HN 0.339 nan 8.230 nan 0.000 0.435 314 E N -0.674 119.531 120.200 0.007 0.000 2.077 314 E HA -0.209 4.145 4.350 0.006 0.000 0.193 314 E C 2.322 178.875 176.600 -0.078 0.000 0.989 314 E CA 0.980 57.360 56.400 -0.033 0.000 0.800 314 E CB -0.218 29.462 29.700 -0.032 0.000 0.746 314 E HN 0.421 nan 8.360 nan 0.000 0.452 315 L N 0.675 121.856 121.223 -0.069 0.000 2.046 315 L HA -0.206 4.138 4.340 0.006 0.000 0.208 315 L C 2.458 179.259 176.870 -0.116 0.000 1.077 315 L CA 0.906 55.693 54.840 -0.087 0.000 0.747 315 L CB -0.303 41.711 42.059 -0.075 0.000 0.896 315 L HN 0.169 nan 8.230 nan 0.000 0.432 316 L N -0.557 120.655 121.223 -0.018 0.000 2.056 316 L HA -0.222 4.121 4.340 0.006 0.000 0.207 316 L C 2.598 179.369 176.870 -0.165 0.000 1.078 316 L CA 1.358 56.223 54.840 0.041 0.000 0.749 316 L CB -0.493 41.775 42.059 0.347 0.000 0.901 316 L HN 0.329 nan 8.230 nan 0.000 0.433 317 E N 0.522 120.467 120.200 -0.426 0.000 2.150 317 E HA -0.233 4.120 4.350 0.006 0.000 0.193 317 E C 1.851 178.219 176.600 -0.386 0.000 0.985 317 E CA 1.111 57.047 56.400 -0.773 0.000 0.814 317 E CB 0.138 29.372 29.700 -0.777 0.000 0.752 317 E HN 0.506 nan 8.360 nan 0.000 0.466 318 E N -0.143 119.892 120.200 -0.275 0.000 2.358 318 E HA -0.004 4.349 4.350 0.006 0.000 0.195 318 E C 0.005 176.444 176.600 -0.269 0.000 1.010 318 E CA 0.259 56.526 56.400 -0.221 0.000 0.856 318 E CB 0.250 29.846 29.700 -0.173 0.000 0.795 318 E HN 0.153 nan 8.360 nan 0.000 0.504 319 N N 0.923 119.399 118.700 -0.374 0.000 2.765 319 N HA 0.086 4.830 4.740 0.006 0.000 0.277 319 N C -2.205 173.103 175.510 -0.336 0.000 1.750 319 N CA -0.842 51.886 53.050 -0.536 0.000 0.827 319 N CB 1.297 38.996 38.487 -1.313 0.000 1.200 319 N HN 0.054 nan 8.380 nan 0.000 0.494 320 P HA -0.135 nan 4.420 nan 0.000 0.218 320 P C 1.449 178.853 177.300 0.173 0.000 1.146 320 P CA 1.026 64.197 63.100 0.119 0.000 0.813 320 P CB 0.246 31.985 31.700 0.064 0.000 0.778 321 G N -1.122 107.709 108.800 0.052 0.000 2.470 321 G HA2 -0.255 3.708 3.960 0.006 0.000 0.220 321 G HA3 -0.255 3.708 3.960 0.006 0.000 0.220 321 G C 1.326 176.377 174.900 0.252 0.000 1.121 321 G CA 0.215 45.393 45.100 0.130 0.000 0.766 321 G HN 0.144 nan 8.290 nan 0.000 0.553 322 Y N 0.044 120.346 120.300 0.003 0.000 2.224 322 Y HA -0.082 4.471 4.550 0.005 0.000 0.289 322 Y C 2.439 178.313 175.900 -0.043 0.000 1.146 322 Y CA 0.070 58.127 58.100 -0.073 0.000 1.182 322 Y CB -0.879 37.425 38.460 -0.259 0.000 0.983 322 Y HN 0.329 nan 8.280 nan 0.000 0.524 323 Y N -0.931 119.555 120.300 0.309 0.000 2.293 323 Y HA -0.070 4.483 4.550 0.005 0.000 0.291 323 Y C 2.547 178.559 175.900 0.186 0.000 1.137 323 Y CA 0.930 59.164 58.100 0.224 0.000 1.202 323 Y CB -0.842 37.727 38.460 0.181 0.000 0.990 323 Y HN 0.034 nan 8.280 nan 0.000 0.537 324 A N -0.904 122.107 122.820 0.319 0.000 1.929 324 A HA -0.207 4.116 4.320 0.006 0.000 0.216 324 A C 2.020 179.731 177.584 0.211 0.000 1.176 324 A CA 1.306 53.480 52.037 0.227 0.000 0.628 324 A CB -1.189 17.927 19.000 0.193 0.000 0.816 324 A HN 0.558 nan 8.150 nan 0.000 0.444 325 Y N 0.627 121.003 120.300 0.128 0.000 2.145 325 Y HA -0.154 4.399 4.550 0.005 0.000 0.286 325 Y C 1.908 177.855 175.900 0.078 0.000 1.145 325 Y CA 1.847 60.003 58.100 0.094 0.000 1.148 325 Y CB -0.311 38.200 38.460 0.086 0.000 0.981 325 Y HN 0.210 nan 8.280 nan 0.000 0.507 326 L N 0.015 121.295 121.223 0.094 0.000 2.083 326 L HA -0.184 4.159 4.340 0.006 0.000 0.209 326 L C 2.490 179.353 176.870 -0.010 0.000 1.083 326 L CA 1.736 56.577 54.840 0.002 0.000 0.752 326 L CB -0.606 41.520 42.059 0.112 0.000 0.899 326 L HN 0.215 nan 8.230 nan 0.000 0.433 327 E N 0.616 120.852 120.200 0.061 0.000 2.077 327 E HA -0.233 4.120 4.350 0.006 0.000 0.193 327 E C 1.717 178.320 176.600 0.004 0.000 0.989 327 E CA 1.704 58.137 56.400 0.055 0.000 0.800 327 E CB -0.119 29.638 29.700 0.095 0.000 0.746 327 E HN 0.359 nan 8.360 nan 0.000 0.452 328 D N -0.196 120.189 120.400 -0.025 0.000 2.117 328 D HA -0.132 4.511 4.640 0.006 0.000 0.198 328 D C 1.928 178.170 176.300 -0.097 0.000 0.982 328 D CA 0.812 54.784 54.000 -0.046 0.000 0.828 328 D CB -0.267 40.512 40.800 -0.036 0.000 0.967 328 D HN 0.214 nan 8.370 nan 0.000 0.464 329 L N 0.918 122.016 121.223 -0.208 0.000 2.093 329 L HA 0.049 4.392 4.340 0.006 0.000 0.208 329 L C 2.208 179.032 176.870 -0.076 0.000 1.085 329 L CA 1.616 56.339 54.840 -0.194 0.000 0.755 329 L CB -0.801 41.046 42.059 -0.352 0.000 0.904 329 L HN 0.022 nan 8.230 nan 0.000 0.435 330 G N -1.299 107.468 108.800 -0.057 0.000 2.408 330 G HA2 -0.204 3.759 3.960 0.006 0.000 0.217 330 G HA3 -0.204 3.759 3.960 0.006 0.000 0.217 330 G C 1.617 176.517 174.900 0.000 0.000 1.150 330 G CA 0.674 45.766 45.100 -0.013 0.000 0.776 330 G HN 0.569 nan 8.290 nan 0.000 0.542 331 A N 0.733 123.552 122.820 -0.001 0.000 1.902 331 A HA -0.041 4.282 4.320 0.006 0.000 0.217 331 A C 2.312 179.902 177.584 0.009 0.000 1.181 331 A CA 1.876 53.919 52.037 0.009 0.000 0.623 331 A CB -0.462 18.545 19.000 0.011 0.000 0.818 331 A HN 0.364 nan 8.150 nan 0.000 0.443 332 R N -0.850 119.651 120.500 0.002 0.000 2.081 332 R HA -0.120 4.223 4.340 0.006 0.000 0.235 332 R C 2.045 178.356 176.300 0.019 0.000 1.131 332 R CA 1.686 57.792 56.100 0.010 0.000 0.960 332 R CB -0.384 29.919 30.300 0.005 0.000 0.856 332 R HN 0.438 nan 8.270 nan 0.000 0.436 333 L N 1.492 122.729 121.223 0.024 0.000 2.056 333 L HA -0.115 4.228 4.340 0.006 0.000 0.207 333 L C 2.193 179.075 176.870 0.020 0.000 1.078 333 L CA 1.979 56.840 54.840 0.035 0.000 0.749 333 L CB -0.583 41.507 42.059 0.052 0.000 0.901 333 L HN 0.268 nan 8.230 nan 0.000 0.433 334 E N -0.539 119.672 120.200 0.017 0.000 2.051 334 E HA -0.238 4.115 4.350 0.006 0.000 0.192 334 E C 2.086 178.694 176.600 0.013 0.000 0.991 334 E CA 1.229 57.637 56.400 0.014 0.000 0.799 334 E CB -0.193 29.518 29.700 0.018 0.000 0.748 334 E HN 0.589 nan 8.360 nan 0.000 0.449 335 A N 0.766 123.596 122.820 0.016 0.000 1.902 335 A HA -0.099 4.225 4.320 0.006 0.000 0.217 335 A C 2.430 180.020 177.584 0.010 0.000 1.181 335 A CA 1.784 53.832 52.037 0.018 0.000 0.623 335 A CB -1.232 17.778 19.000 0.018 0.000 0.818 335 A HN 0.468 nan 8.150 nan 0.000 0.443 336 G N -0.254 108.550 108.800 0.007 0.000 2.418 336 G HA2 -0.150 3.813 3.960 0.006 0.000 0.217 336 G HA3 -0.150 3.813 3.960 0.006 0.000 0.217 336 G C 1.559 176.446 174.900 -0.022 0.000 1.158 336 G CA 1.019 46.119 45.100 -0.000 0.000 0.771 336 G HN 0.430 nan 8.290 nan 0.000 0.545 337 L N -0.112 121.092 121.223 -0.032 0.000 2.046 337 L HA -0.051 4.292 4.340 0.006 0.000 0.208 337 L C 2.985 179.778 176.870 -0.129 0.000 1.077 337 L CA 1.277 56.072 54.840 -0.077 0.000 0.747 337 L CB -0.284 41.725 42.059 -0.083 0.000 0.896 337 L HN 0.180 nan 8.230 nan 0.000 0.432 338 K N -0.112 120.253 120.400 -0.057 0.000 2.026 338 K HA -0.245 4.079 4.320 0.006 0.000 0.208 338 K C 2.037 178.615 176.600 -0.037 0.000 1.048 338 K CA 1.638 57.925 56.287 -0.001 0.000 0.929 338 K CB -0.170 32.396 32.500 0.110 0.000 0.713 338 K HN 0.298 nan 8.250 nan 0.000 0.439 339 E N 0.928 121.117 120.200 -0.018 0.000 2.038 339 E HA -0.204 4.149 4.350 0.006 0.000 0.195 339 E C 1.961 178.536 176.600 -0.041 0.000 1.000 339 E CA 1.544 57.937 56.400 -0.012 0.000 0.803 339 E CB 0.082 29.780 29.700 -0.003 0.000 0.750 339 E HN 0.033 nan 8.360 nan 0.000 0.448 340 V N 1.383 121.259 119.914 -0.063 0.000 2.295 340 V HA -0.268 3.855 4.120 0.006 0.000 0.246 340 V C 2.506 178.540 176.094 -0.100 0.000 1.049 340 V CA 1.629 63.890 62.300 -0.065 0.000 1.024 340 V CB -0.466 31.324 31.823 -0.054 0.000 0.648 340 V HN 0.349 nan 8.190 nan 0.000 0.447 341 L N -0.435 120.658 121.223 -0.217 0.000 2.141 341 L HA -0.161 4.183 4.340 0.006 0.000 0.209 341 L C 2.558 179.309 176.870 -0.198 0.000 1.094 341 L CA 1.587 56.236 54.840 -0.318 0.000 0.763 341 L CB -0.561 41.019 42.059 -0.799 0.000 0.908 341 L HN 0.302 nan 8.230 nan 0.000 0.437 342 K N 0.046 120.377 120.400 -0.115 0.000 2.097 342 K HA -0.204 4.119 4.320 0.006 0.000 0.205 342 K C 2.182 178.806 176.600 0.039 0.000 1.050 342 K CA 1.018 57.358 56.287 0.089 0.000 0.938 342 K CB 0.062 32.635 32.500 0.122 0.000 0.718 342 K HN 0.090 nan 8.250 nan 0.000 0.442 343 E N 1.020 121.222 120.200 0.003 0.000 2.153 343 E HA -0.169 4.184 4.350 0.006 0.000 0.194 343 E C 1.214 177.816 176.600 0.003 0.000 0.988 343 E CA 1.120 57.522 56.400 0.003 0.000 0.811 343 E CB 0.235 29.931 29.700 -0.006 0.000 0.746 343 E HN 0.130 nan 8.360 nan 0.000 0.466 344 K N -0.572 119.825 120.400 -0.004 0.000 2.459 344 K HA 0.041 4.365 4.320 0.006 0.000 0.193 344 K C 1.072 177.682 176.600 0.018 0.000 1.030 344 K CA 0.711 56.998 56.287 -0.000 0.000 1.026 344 K CB 0.024 32.519 32.500 -0.009 0.000 0.809 344 K HN 0.262 nan 8.250 nan 0.000 0.504 345 G N 1.983 110.805 108.800 0.037 0.000 2.221 345 G HA2 -0.262 3.701 3.960 0.006 0.000 0.265 345 G HA3 -0.262 3.701 3.960 0.006 0.000 0.265 345 G C -0.106 174.839 174.900 0.075 0.000 1.041 345 G CA 0.133 45.265 45.100 0.054 0.000 0.807 345 G HN 0.223 nan 8.290 nan 0.000 0.502 346 L N 1.262 122.550 121.223 0.108 0.000 2.325 346 L HA 0.482 4.825 4.340 0.006 0.000 0.279 346 L C -1.466 175.573 176.870 0.282 0.000 1.054 346 L CA -2.395 52.535 54.840 0.149 0.000 0.804 346 L CB 1.602 43.740 42.059 0.132 0.000 1.200 346 L HN -0.038 nan 8.230 nan 0.000 0.436 347 P HA 0.120 nan 4.420 nan 0.000 0.271 347 P C -1.362 176.105 177.300 0.278 0.000 1.220 347 P CA 0.311 63.521 63.100 0.183 0.000 0.768 347 P CB 0.554 32.322 31.700 0.112 0.000 0.848 348 H N -0.098 118.989 119.070 0.028 0.000 3.042 348 H HA 0.557 5.116 4.556 0.005 0.000 0.346 348 H C -1.611 173.674 175.328 -0.071 0.000 1.294 348 H CA -0.794 55.212 56.048 -0.070 0.000 1.141 348 H CB 1.076 30.756 29.762 -0.136 0.000 1.872 348 H HN 0.219 nan 8.280 nan 0.000 0.541 349 T N 1.975 116.489 114.554 -0.066 0.000 3.109 349 T HA 0.330 4.683 4.350 0.006 0.000 0.311 349 T C -0.780 173.951 174.700 0.050 0.000 1.011 349 T CA -0.583 61.495 62.100 -0.037 0.000 1.026 349 T CB 1.446 70.305 68.868 -0.015 0.000 1.047 349 T HN 0.454 nan 8.240 nan 0.000 0.448 350 V N 4.545 124.486 119.914 0.044 0.000 2.328 350 V HA 0.467 4.590 4.120 0.006 0.000 0.278 350 V C -0.297 175.828 176.094 0.053 0.000 1.021 350 V CA -0.968 61.343 62.300 0.018 0.000 0.838 350 V CB 1.098 32.925 31.823 0.005 0.000 0.999 350 V HN 0.713 nan 8.190 nan 0.000 0.447 351 N N 4.506 123.257 118.700 0.085 0.000 2.430 351 N HA 0.644 5.388 4.740 0.006 0.000 0.292 351 N C -0.451 175.085 175.510 0.043 0.000 1.051 351 N CA -0.493 52.617 53.050 0.100 0.000 0.917 351 N CB 2.076 40.689 38.487 0.210 0.000 1.164 351 N HN 0.703 nan 8.380 nan 0.000 0.484 352 R N 1.064 121.589 120.500 0.041 0.000 2.643 352 R HA 0.608 4.952 4.340 0.006 0.000 0.269 352 R C -2.124 174.201 176.300 0.042 0.000 1.037 352 R CA -0.580 55.534 56.100 0.023 0.000 0.894 352 R CB 1.279 31.587 30.300 0.014 0.000 1.238 352 R HN 0.266 nan 8.270 nan 0.000 0.459 353 V N 4.038 123.978 119.914 0.044 0.000 2.532 353 V HA 0.485 4.608 4.120 0.006 0.000 0.294 353 V C 0.831 176.970 176.094 0.075 0.000 1.036 353 V CA 0.263 62.603 62.300 0.066 0.000 0.876 353 V CB 1.044 32.917 31.823 0.084 0.000 1.012 353 V HN 1.165 nan 8.190 nan 0.000 0.432 354 G N 5.110 113.959 108.800 0.081 0.000 2.629 354 G HA2 -0.334 3.630 3.960 0.006 0.000 0.313 354 G HA3 -0.334 3.630 3.960 0.006 0.000 0.313 354 G C 1.072 176.021 174.900 0.081 0.000 1.217 354 G CA 0.987 46.149 45.100 0.104 0.000 0.994 354 G HN 1.632 nan 8.290 nan 0.000 0.549 355 S N -0.001 115.765 115.700 0.110 0.000 2.631 355 S HA 0.519 4.993 4.470 0.006 0.000 0.217 355 S C 0.907 175.529 174.600 0.038 0.000 0.958 355 S CA 0.828 59.077 58.200 0.081 0.000 0.920 355 S CB 0.070 63.348 63.200 0.129 0.000 0.776 355 S HN 0.507 nan 8.310 nan 0.000 0.517 356 M N 2.019 121.624 119.600 0.008 0.000 2.180 356 M HA 0.586 5.070 4.480 0.006 0.000 0.350 356 M C -0.727 175.484 176.300 -0.149 0.000 1.125 356 M CA -0.301 54.913 55.300 -0.143 0.000 1.031 356 M CB 1.709 34.275 32.600 -0.057 0.000 1.623 356 M HN 0.303 nan 8.290 nan 0.000 0.451 357 I N 1.567 121.986 120.570 -0.251 0.000 2.827 357 I HA 0.593 4.767 4.170 0.006 0.000 0.298 357 I C -1.360 174.645 176.117 -0.187 0.000 1.235 357 I CA -0.069 61.138 61.300 -0.156 0.000 1.021 357 I CB 2.560 40.513 38.000 -0.078 0.000 1.259 357 I HN 0.575 nan 8.210 nan 0.000 0.427 358 T N 5.438 119.895 114.554 -0.160 0.000 2.933 358 T HA 0.443 4.796 4.350 0.006 0.000 0.305 358 T C -1.215 173.253 174.700 -0.387 0.000 1.092 358 T CA -0.399 61.523 62.100 -0.296 0.000 1.008 358 T CB 2.136 70.639 68.868 -0.608 0.000 1.102 358 T HN 0.246 nan 8.240 nan 0.000 0.469 359 V N 3.779 123.427 119.914 -0.444 0.000 2.328 359 V HA 0.493 4.617 4.120 0.006 0.000 0.278 359 V C -0.926 174.634 176.094 -0.890 0.000 1.021 359 V CA -0.661 61.249 62.300 -0.649 0.000 0.838 359 V CB 0.196 31.466 31.823 -0.920 0.000 0.999 359 V HN 0.745 nan 8.190 nan 0.000 0.447 360 F N 4.408 124.051 119.950 -0.511 0.000 2.420 360 F HA 0.540 5.070 4.527 0.005 0.000 0.342 360 F C 0.114 175.609 175.800 -0.510 0.000 1.113 360 F CA -0.759 56.980 58.000 -0.436 0.000 1.059 360 F CB 1.283 40.136 39.000 -0.246 0.000 1.128 360 F HN 0.348 nan 8.300 nan 0.000 0.475 361 F N 2.148 122.131 119.950 0.056 0.000 2.509 361 F HA 0.396 4.926 4.527 0.006 0.000 0.344 361 F C 0.449 176.267 175.800 0.029 0.000 1.197 361 F CA -0.258 57.756 58.000 0.024 0.000 1.294 361 F CB 0.313 39.307 39.000 -0.009 0.000 1.643 361 F HN 0.349 nan 8.300 nan 0.000 0.596 362 T N -0.003 114.623 114.554 0.120 0.000 2.830 362 T HA 0.284 4.637 4.350 0.006 0.000 0.322 362 T C -1.128 173.563 174.700 -0.014 0.000 1.501 362 T CA -0.666 61.464 62.100 0.049 0.000 1.036 362 T CB 1.185 70.057 68.868 0.007 0.000 1.379 362 T HN 0.122 nan 8.240 nan 0.000 0.493 363 E N 1.092 121.272 120.200 -0.035 0.000 2.392 363 E HA 0.521 4.874 4.350 0.006 0.000 0.264 363 E C 0.820 177.365 176.600 -0.091 0.000 1.024 363 E CA 0.759 57.114 56.400 -0.075 0.000 0.903 363 E CB 0.666 30.331 29.700 -0.058 0.000 0.963 363 E HN 0.784 nan 8.360 nan 0.000 0.432 364 G N 3.758 112.491 108.800 -0.112 0.000 2.653 364 G HA2 0.353 4.316 3.960 0.006 0.000 0.265 364 G HA3 0.353 4.316 3.960 0.006 0.000 0.265 364 G C -1.940 172.907 174.900 -0.088 0.000 1.237 364 G CA -0.792 44.246 45.100 -0.104 0.000 0.946 364 G HN 0.559 nan 8.290 nan 0.000 0.522 365 P HA 0.461 nan 4.420 nan 0.000 0.283 365 P C -1.149 176.072 177.300 -0.131 0.000 1.271 365 P CA -0.574 62.472 63.100 -0.090 0.000 0.841 365 P CB 2.062 33.724 31.700 -0.064 0.000 1.122 366 V N 2.071 121.885 119.914 -0.167 0.000 2.311 366 V HA 0.109 4.232 4.120 0.006 0.000 0.275 366 V C 1.079 177.064 176.094 -0.181 0.000 1.022 366 V CA -0.157 61.970 62.300 -0.288 0.000 0.830 366 V CB 1.102 32.547 31.823 -0.629 0.000 1.012 366 V HN 0.387 nan 8.190 nan 0.000 0.452 367 V N 2.742 122.578 119.914 -0.131 0.000 3.090 367 V HA 0.119 4.242 4.120 0.006 0.000 0.237 367 V C 1.120 177.204 176.094 -0.017 0.000 1.209 367 V CA 1.090 63.355 62.300 -0.058 0.000 1.209 367 V CB 0.858 32.643 31.823 -0.064 0.000 0.971 367 V HN 0.846 nan 8.190 nan 0.000 0.477 368 T N -3.417 111.113 114.554 -0.041 0.000 2.937 368 T HA 0.416 4.769 4.350 0.006 0.000 0.283 368 T C 0.618 175.357 174.700 0.065 0.000 1.012 368 T CA -0.348 61.769 62.100 0.028 0.000 0.997 368 T CB 1.678 70.543 68.868 -0.005 0.000 1.136 368 T HN -0.019 nan 8.240 nan 0.000 0.551 369 F N 0.595 120.531 119.950 -0.022 0.000 2.234 369 F HA 0.038 4.569 4.527 0.005 0.000 0.299 369 F C 2.662 178.441 175.800 -0.035 0.000 1.087 369 F CA 1.495 59.480 58.000 -0.025 0.000 1.340 369 F CB -0.558 38.441 39.000 -0.001 0.000 1.031 369 F HN 0.819 nan 8.300 nan 0.000 0.500 370 Q N 0.154 119.899 119.800 -0.091 0.000 2.096 370 Q HA -0.225 4.118 4.340 0.006 0.000 0.204 370 Q C 1.757 177.633 176.000 -0.206 0.000 0.982 370 Q CA 2.145 57.840 55.803 -0.181 0.000 0.850 370 Q CB -0.222 28.471 28.738 -0.075 0.000 0.901 370 Q HN 0.338 nan 8.270 nan 0.000 0.422 371 D N 0.257 120.555 120.400 -0.170 0.000 2.117 371 D HA -0.160 4.484 4.640 0.006 0.000 0.197 371 D C 1.763 177.893 176.300 -0.283 0.000 0.987 371 D CA 1.418 55.296 54.000 -0.202 0.000 0.829 371 D CB -0.374 40.301 40.800 -0.207 0.000 0.961 371 D HN 0.423 nan 8.370 nan 0.000 0.460 372 A N 1.186 123.808 122.820 -0.331 0.000 1.908 372 A HA -0.193 4.130 4.320 0.006 0.000 0.218 372 A C 2.098 179.655 177.584 -0.045 0.000 1.181 372 A CA 1.225 53.062 52.037 -0.333 0.000 0.627 372 A CB -0.536 18.428 19.000 -0.060 0.000 0.818 372 A HN 0.140 nan 8.150 nan 0.000 0.445 373 R N -0.721 119.659 120.500 -0.201 0.000 2.328 373 R HA -0.010 4.334 4.340 0.006 0.000 0.207 373 R C 1.761 178.054 176.300 -0.011 0.000 1.056 373 R CA 0.709 56.745 56.100 -0.106 0.000 1.016 373 R CB -0.185 29.876 30.300 -0.398 0.000 0.872 373 R HN 0.475 nan 8.270 nan 0.000 0.471 374 R N -0.092 120.375 120.500 -0.056 0.000 2.299 374 R HA 0.008 4.352 4.340 0.006 0.000 0.197 374 R C 0.757 177.069 176.300 0.020 0.000 0.971 374 R CA 0.267 56.349 56.100 -0.030 0.000 1.030 374 R CB 0.084 30.346 30.300 -0.064 0.000 0.932 374 R HN -0.016 nan 8.270 nan 0.000 0.477 375 T N 1.167 115.748 114.554 0.045 0.000 2.928 375 T HA -0.094 4.260 4.350 0.006 0.000 0.305 375 T C -0.148 174.613 174.700 0.102 0.000 1.035 375 T CA -0.125 62.028 62.100 0.088 0.000 1.145 375 T CB 0.509 69.419 68.868 0.069 0.000 0.963 375 T HN 0.005 nan 8.240 nan 0.000 0.545 376 D N 3.241 123.733 120.400 0.154 0.000 2.402 376 D HA 0.077 4.720 4.640 0.006 0.000 0.235 376 D C 1.619 177.998 176.300 0.132 0.000 1.226 376 D CA -0.074 53.996 54.000 0.118 0.000 0.918 376 D CB 0.769 41.623 40.800 0.090 0.000 1.043 376 D HN 0.732 nan 8.370 nan 0.000 0.506 377 T N 0.806 115.428 114.554 0.113 0.000 3.007 377 T HA -0.101 4.252 4.350 0.006 0.000 0.270 377 T C 1.306 176.098 174.700 0.154 0.000 1.107 377 T CA 0.575 62.761 62.100 0.144 0.000 1.118 377 T CB 0.206 69.149 68.868 0.126 0.000 0.889 377 T HN 0.222 nan 8.240 nan 0.000 0.506 378 E N 0.923 121.173 120.200 0.083 0.000 2.072 378 E HA 0.051 4.404 4.350 0.006 0.000 0.190 378 E C 2.070 178.661 176.600 -0.016 0.000 0.982 378 E CA 0.527 56.955 56.400 0.047 0.000 0.803 378 E CB -0.445 29.270 29.700 0.025 0.000 0.755 378 E HN 0.408 nan 8.360 nan 0.000 0.453 379 L N 0.371 121.533 121.223 -0.102 0.000 2.093 379 L HA -0.064 4.279 4.340 0.006 0.000 0.208 379 L C 2.119 178.726 176.870 -0.440 0.000 1.085 379 L CA 1.238 55.870 54.840 -0.348 0.000 0.755 379 L CB -0.731 40.991 42.059 -0.563 0.000 0.904 379 L HN 0.005 nan 8.230 nan 0.000 0.435 380 F N 0.530 120.312 119.950 -0.281 0.000 2.134 380 F HA -0.226 4.304 4.527 0.005 0.000 0.299 380 F C 2.292 178.156 175.800 0.106 0.000 1.097 380 F CA 1.791 59.795 58.000 0.007 0.000 1.264 380 F CB -0.224 38.844 39.000 0.114 0.000 1.001 380 F HN 0.057 nan 8.300 nan 0.000 0.479 381 K N -0.026 120.407 120.400 0.056 0.000 2.032 381 K HA -0.210 4.113 4.320 0.006 0.000 0.209 381 K C 2.223 178.855 176.600 0.052 0.000 1.048 381 K CA 1.883 58.216 56.287 0.077 0.000 0.927 381 K CB -0.284 32.316 32.500 0.167 0.000 0.712 381 K HN 0.279 nan 8.250 nan 0.000 0.441 382 R N -0.124 120.362 120.500 -0.022 0.000 2.081 382 R HA -0.145 4.198 4.340 0.006 0.000 0.235 382 R C 2.276 178.516 176.300 -0.100 0.000 1.131 382 R CA 1.604 57.676 56.100 -0.046 0.000 0.960 382 R CB -0.419 29.821 30.300 -0.100 0.000 0.856 382 R HN 0.197 nan 8.270 nan 0.000 0.436 383 F N 0.801 120.536 119.950 -0.357 0.000 2.102 383 F HA -0.228 4.302 4.527 0.005 0.000 0.298 383 F C 2.006 177.530 175.800 -0.460 0.000 1.105 383 F CA 1.352 59.115 58.000 -0.395 0.000 1.239 383 F CB -0.460 38.320 39.000 -0.366 0.000 0.991 383 F HN -0.073 nan 8.300 nan 0.000 0.474 384 F N 0.717 120.262 119.950 -0.675 0.000 2.051 384 F HA -0.237 4.293 4.527 0.006 0.000 0.296 384 F C 2.762 178.245 175.800 -0.529 0.000 1.122 384 F CA 2.311 59.860 58.000 -0.752 0.000 1.201 384 F CB -0.999 37.502 39.000 -0.832 0.000 0.978 384 F HN 0.021 nan 8.300 nan 0.000 0.472 385 H N -0.359 118.534 119.070 -0.295 0.000 2.457 385 H HA 0.016 4.575 4.556 0.006 0.000 0.294 385 H C 2.453 177.614 175.328 -0.280 0.000 1.064 385 H CA 1.076 56.962 56.048 -0.269 0.000 1.330 385 H CB -0.944 28.809 29.762 -0.015 0.000 1.395 385 H HN 0.478 nan 8.280 nan 0.000 0.541 386 G N 0.633 109.318 108.800 -0.193 0.000 2.408 386 G HA2 -0.157 3.806 3.960 0.006 0.000 0.217 386 G HA3 -0.157 3.806 3.960 0.006 0.000 0.217 386 G C 1.922 176.663 174.900 -0.265 0.000 1.150 386 G CA 0.286 45.269 45.100 -0.195 0.000 0.776 386 G HN 0.259 nan 8.290 nan 0.000 0.542 387 L N -0.593 120.364 121.223 -0.443 0.000 2.044 387 L HA 0.068 4.411 4.340 0.006 0.000 0.205 387 L C 2.674 179.390 176.870 -0.257 0.000 1.075 387 L CA 0.314 54.912 54.840 -0.403 0.000 0.747 387 L CB -0.389 41.310 42.059 -0.600 0.000 0.903 387 L HN 0.190 nan 8.230 nan 0.000 0.435 388 L N 0.030 121.024 121.223 -0.382 0.000 2.046 388 L HA -0.240 4.103 4.340 0.006 0.000 0.208 388 L C 2.000 178.899 176.870 0.048 0.000 1.077 388 L CA 1.855 56.595 54.840 -0.166 0.000 0.747 388 L CB -0.619 41.219 42.059 -0.368 0.000 0.896 388 L HN 0.236 nan 8.230 nan 0.000 0.432 389 D N -0.526 119.868 120.400 -0.010 0.000 2.310 389 D HA -0.111 4.532 4.640 0.006 0.000 0.212 389 D C 1.399 177.690 176.300 -0.014 0.000 0.965 389 D CA 0.832 54.844 54.000 0.021 0.000 0.879 389 D CB 0.009 40.812 40.800 0.006 0.000 0.921 389 D HN 0.417 nan 8.370 nan 0.000 0.510 390 R N -0.493 119.986 120.500 -0.036 0.000 2.633 390 R HA 0.287 4.630 4.340 0.006 0.000 0.348 390 R C 0.811 177.091 176.300 -0.033 0.000 1.100 390 R CA 0.079 56.152 56.100 -0.044 0.000 1.068 390 R CB 0.754 31.019 30.300 -0.059 0.000 1.351 390 R HN -0.012 nan 8.270 nan 0.000 0.575 391 G N 1.590 110.377 108.800 -0.021 0.000 2.176 391 G HA2 -0.265 3.699 3.960 0.006 0.000 0.252 391 G HA3 -0.265 3.699 3.960 0.006 0.000 0.252 391 G C 0.016 175.004 174.900 0.146 0.000 1.024 391 G CA -0.059 45.015 45.100 -0.042 0.000 0.755 391 G HN 0.316 nan 8.290 nan 0.000 0.507 392 I N -0.245 120.442 120.570 0.195 0.000 2.439 392 I HA 0.319 4.492 4.170 0.006 0.000 0.285 392 I C -0.506 175.756 176.117 0.242 0.000 1.021 392 I CA -1.169 60.260 61.300 0.214 0.000 1.091 392 I CB 1.648 39.734 38.000 0.142 0.000 1.242 392 I HN 0.082 nan 8.210 nan 0.000 0.439 393 Y N 7.185 127.564 120.300 0.131 0.000 2.594 393 Y HA 0.243 4.797 4.550 0.005 0.000 0.342 393 Y C -0.600 175.423 175.900 0.204 0.000 1.010 393 Y CA -0.307 57.814 58.100 0.034 0.000 1.270 393 Y CB 0.617 39.005 38.460 -0.120 0.000 1.125 393 Y HN 0.533 nan 8.280 nan 0.000 0.513 394 W N 8.468 129.680 121.300 -0.145 0.000 2.509 394 W HA 0.395 5.058 4.660 0.005 0.000 0.351 394 W C -2.648 173.858 176.519 -0.021 0.000 1.107 394 W CA -2.609 54.727 57.345 -0.014 0.000 1.264 394 W CB 1.845 31.292 29.460 -0.022 0.000 1.312 394 W HN 0.417 nan 8.180 nan 0.000 0.608 395 P HA -0.039 nan 4.420 nan 0.000 0.262 395 P C -2.105 175.319 177.300 0.207 0.000 1.182 395 P CA -0.255 62.800 63.100 -0.076 0.000 0.761 395 P CB 0.209 31.854 31.700 -0.092 0.000 0.795 396 P HA 0.030 nan 4.420 nan 0.000 0.237 396 P C -0.556 176.595 177.300 -0.249 0.000 1.723 396 P CA 0.585 63.287 63.100 -0.664 0.000 0.882 396 P CB 0.033 31.140 31.700 -0.987 0.000 1.810 397 S N -0.060 115.662 115.700 0.037 0.000 2.579 397 S HA 0.149 4.622 4.470 0.006 0.000 0.290 397 S C 0.501 174.684 174.600 -0.694 0.000 1.123 397 S CA -0.667 57.424 58.200 -0.181 0.000 0.894 397 S CB 0.298 63.472 63.200 -0.043 0.000 1.095 397 S HN 0.095 nan 8.310 nan 0.000 0.450 398 N N 1.912 119.785 118.700 -1.379 0.000 2.309 398 N HA 0.069 4.813 4.740 0.006 0.000 0.182 398 N C -0.012 174.913 175.510 -0.974 0.000 1.018 398 N CA 0.861 52.911 53.050 -1.667 0.000 0.876 398 N CB -0.071 37.502 38.487 -1.524 0.000 0.972 398 N HN 0.554 nan 8.380 nan 0.000 0.434 399 F N 1.464 121.244 119.950 -0.284 0.000 2.871 399 F HA 0.355 4.886 4.527 0.006 0.000 0.317 399 F C -0.093 175.657 175.800 -0.083 0.000 1.193 399 F CA 0.063 58.010 58.000 -0.088 0.000 1.311 399 F CB 0.076 39.080 39.000 0.007 0.000 1.380 399 F HN -0.154 nan 8.300 nan 0.000 0.557 400 E N 0.388 120.557 120.200 -0.051 0.000 2.366 400 E HA 0.620 4.973 4.350 0.006 0.000 0.278 400 E C -0.965 175.557 176.600 -0.131 0.000 0.923 400 E CA -0.855 55.552 56.400 0.011 0.000 0.761 400 E CB 2.387 32.184 29.700 0.162 0.000 1.231 400 E HN 0.095 nan 8.360 nan 0.000 0.443 401 A N 1.035 123.743 122.820 -0.187 0.000 2.310 401 A HA 0.749 5.072 4.320 0.006 0.000 0.299 401 A C -0.104 177.018 177.584 -0.771 0.000 1.147 401 A CA -0.116 51.650 52.037 -0.451 0.000 0.818 401 A CB 0.764 19.466 19.000 -0.496 0.000 1.096 401 A HN 0.572 nan 8.150 nan 0.000 0.495 402 A N 1.056 123.374 122.820 -0.836 0.000 2.279 402 A HA 0.804 5.127 4.320 0.006 0.000 0.303 402 A C -0.836 176.213 177.584 -0.892 0.000 1.108 402 A CA -0.294 51.159 52.037 -0.973 0.000 0.830 402 A CB 0.248 18.331 19.000 -1.528 0.000 1.106 402 A HN 0.688 nan 8.150 nan 0.000 0.493 403 F N 0.017 119.817 119.950 -0.250 0.000 2.532 403 F HA 0.569 5.100 4.527 0.005 0.000 0.321 403 F C 0.017 175.703 175.800 -0.191 0.000 1.089 403 F CA -0.429 57.479 58.000 -0.154 0.000 0.926 403 F CB 1.780 40.711 39.000 -0.115 0.000 1.168 403 F HN 0.351 nan 8.300 nan 0.000 0.459 404 L N 1.867 123.074 121.223 -0.026 0.000 2.352 404 L HA 0.716 5.059 4.340 0.006 0.000 0.269 404 L C -0.033 176.736 176.870 -0.169 0.000 1.034 404 L CA -0.572 54.075 54.840 -0.321 0.000 0.806 404 L CB 2.096 44.055 42.059 -0.165 0.000 1.244 404 L HN 0.803 nan 8.230 nan 0.000 0.447 405 S N -0.105 115.502 115.700 -0.154 0.000 2.632 405 S HA 0.366 4.839 4.470 0.006 0.000 0.289 405 S C 0.435 175.131 174.600 0.160 0.000 1.115 405 S CA -0.809 57.449 58.200 0.096 0.000 0.889 405 S CB 1.734 65.047 63.200 0.188 0.000 1.116 405 S HN 0.231 nan 8.310 nan 0.000 0.486 406 V N 1.333 121.270 119.914 0.038 0.000 2.867 406 V HA -0.042 4.081 4.120 0.006 0.000 0.260 406 V C 2.633 178.734 176.094 0.012 0.000 1.099 406 V CA 2.068 64.343 62.300 -0.042 0.000 1.122 406 V CB -1.529 29.986 31.823 -0.513 0.000 0.708 406 V HN 0.965 nan 8.190 nan 0.000 0.490 407 A N -1.552 121.308 122.820 0.067 0.000 2.067 407 A HA -0.013 4.310 4.320 0.006 0.000 0.217 407 A C 0.941 178.566 177.584 0.067 0.000 1.156 407 A CA 0.316 52.375 52.037 0.036 0.000 0.683 407 A CB -0.473 18.531 19.000 0.007 0.000 0.808 407 A HN 0.602 nan 8.150 nan 0.000 0.455 408 H N 0.059 119.158 119.070 0.049 0.000 2.790 408 H HA 0.458 5.017 4.556 0.005 0.000 0.358 408 H C 0.488 175.908 175.328 0.153 0.000 1.103 408 H CA 0.730 56.798 56.048 0.035 0.000 1.426 408 H CB 0.414 30.167 29.762 -0.015 0.000 1.424 408 H HN 0.347 nan 8.280 nan 0.000 0.599 409 R N 1.239 121.865 120.500 0.211 0.000 2.912 409 R HA 0.186 4.530 4.340 0.006 0.000 0.262 409 R C 1.004 177.397 176.300 0.155 0.000 1.057 409 R CA -0.839 55.392 56.100 0.220 0.000 0.981 409 R CB 1.413 31.814 30.300 0.169 0.000 1.201 409 R HN 0.716 nan 8.270 nan 0.000 0.484 410 E N 1.427 121.706 120.200 0.132 0.000 2.097 410 E HA -0.298 4.055 4.350 0.006 0.000 0.196 410 E C 1.421 178.077 176.600 0.094 0.000 1.000 410 E CA 2.154 58.608 56.400 0.090 0.000 0.804 410 E CB 0.098 29.846 29.700 0.079 0.000 0.740 410 E HN 0.617 nan 8.360 nan 0.000 0.454 411 E N 0.929 121.187 120.200 0.096 0.000 2.204 411 E HA -0.213 4.141 4.350 0.006 0.000 0.195 411 E C 1.284 177.946 176.600 0.104 0.000 0.990 411 E CA 1.268 57.720 56.400 0.087 0.000 0.821 411 E CB -0.033 29.713 29.700 0.077 0.000 0.750 411 E HN 0.182 nan 8.360 nan 0.000 0.477 412 D N 1.065 121.538 120.400 0.123 0.000 2.149 412 D HA -0.090 4.553 4.640 0.006 0.000 0.201 412 D C 2.205 178.611 176.300 0.177 0.000 0.972 412 D CA 1.023 55.102 54.000 0.131 0.000 0.835 412 D CB 0.001 40.845 40.800 0.073 0.000 0.966 412 D HN 0.133 nan 8.370 nan 0.000 0.476 413 V N 1.827 121.849 119.914 0.181 0.000 2.295 413 V HA -0.186 3.937 4.120 0.006 0.000 0.246 413 V C 2.410 178.580 176.094 0.127 0.000 1.049 413 V CA 1.468 63.881 62.300 0.188 0.000 1.024 413 V CB -0.316 31.587 31.823 0.134 0.000 0.648 413 V HN 0.082 nan 8.190 nan 0.000 0.447 414 E N 0.410 120.667 120.200 0.094 0.000 2.110 414 E HA -0.205 4.148 4.350 0.006 0.000 0.193 414 E C 2.220 178.857 176.600 0.062 0.000 0.988 414 E CA 1.148 57.588 56.400 0.066 0.000 0.804 414 E CB -0.284 29.449 29.700 0.054 0.000 0.745 414 E HN 0.600 nan 8.360 nan 0.000 0.458 415 K N 0.035 120.483 120.400 0.079 0.000 2.148 415 K HA -0.039 4.284 4.320 0.006 0.000 0.204 415 K C 2.154 178.794 176.600 0.067 0.000 1.050 415 K CA 1.273 57.600 56.287 0.068 0.000 0.942 415 K CB -0.101 32.450 32.500 0.084 0.000 0.724 415 K HN 0.054 nan 8.250 nan 0.000 0.446 416 T N 2.061 116.679 114.554 0.105 0.000 2.770 416 T HA -0.043 4.311 4.350 0.006 0.000 0.263 416 T C 1.914 176.620 174.700 0.010 0.000 1.039 416 T CA 0.884 63.041 62.100 0.094 0.000 1.142 416 T CB -0.136 68.849 68.868 0.196 0.000 0.868 416 T HN 0.098 nan 8.240 nan 0.000 0.435 417 L N 0.738 121.974 121.223 0.021 0.000 2.046 417 L HA -0.083 4.260 4.340 0.006 0.000 0.208 417 L C 2.803 179.664 176.870 -0.015 0.000 1.077 417 L CA 1.270 56.107 54.840 -0.005 0.000 0.747 417 L CB -0.517 41.547 42.059 0.008 0.000 0.896 417 L HN 0.206 nan 8.230 nan 0.000 0.432 418 E N 0.711 120.909 120.200 -0.003 0.000 2.077 418 E HA -0.187 4.167 4.350 0.006 0.000 0.193 418 E C 2.147 178.731 176.600 -0.027 0.000 0.989 418 E CA 1.488 57.883 56.400 -0.010 0.000 0.800 418 E CB -0.131 29.570 29.700 0.001 0.000 0.746 418 E HN 0.352 nan 8.360 nan 0.000 0.452 419 A N 0.369 123.169 122.820 -0.033 0.000 1.940 419 A HA -0.140 4.183 4.320 0.006 0.000 0.219 419 A C 2.307 179.835 177.584 -0.092 0.000 1.176 419 A CA 1.425 53.425 52.037 -0.060 0.000 0.631 419 A CB -0.670 18.290 19.000 -0.065 0.000 0.814 419 A HN 0.347 nan 8.150 nan 0.000 0.446 420 L N -1.243 119.920 121.223 -0.099 0.000 2.072 420 L HA -0.138 4.205 4.340 0.006 0.000 0.205 420 L C 2.830 179.663 176.870 -0.062 0.000 1.079 420 L CA 1.122 55.899 54.840 -0.105 0.000 0.752 420 L CB -0.453 41.554 42.059 -0.085 0.000 0.906 420 L HN 0.353 nan 8.230 nan 0.000 0.436 421 R N 0.340 120.813 120.500 -0.045 0.000 2.105 421 R HA -0.179 4.165 4.340 0.006 0.000 0.239 421 R C 2.154 178.433 176.300 -0.035 0.000 1.135 421 R CA 1.320 57.401 56.100 -0.033 0.000 0.967 421 R CB -0.212 30.074 30.300 -0.024 0.000 0.861 421 R HN 0.409 nan 8.270 nan 0.000 0.442 422 K N -0.204 120.171 120.400 -0.041 0.000 2.211 422 K HA 0.100 4.423 4.320 0.006 0.000 0.201 422 K C 2.058 178.629 176.600 -0.048 0.000 1.052 422 K CA 0.816 57.080 56.287 -0.039 0.000 0.973 422 K CB 0.155 32.633 32.500 -0.036 0.000 0.766 422 K HN 0.085 nan 8.250 nan 0.000 0.466 423 A N 1.454 124.235 122.820 -0.066 0.000 1.898 423 A HA 0.058 4.381 4.320 0.006 0.000 0.214 423 A C 1.236 178.779 177.584 -0.067 0.000 1.183 423 A CA 0.747 52.737 52.037 -0.079 0.000 0.622 423 A CB -0.244 18.681 19.000 -0.125 0.000 0.824 423 A HN 0.054 nan 8.150 nan 0.000 0.444 424 L N 0.000 121.187 121.223 -0.059 0.000 2.949 424 L HA 0.000 4.343 4.340 0.006 0.000 0.249 424 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 424 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502