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 3e6b_1_B DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS EKSLRTVFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD KKKNKIIVYN DATA SEQUENCE LGELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.801 175.800 0.001 0.000 0.967 19 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 19 F CB 0.000 38.890 39.000 -0.184 0.000 1.145 20 F N 5.546 125.590 119.950 0.156 0.000 2.546 20 F HA 0.342 4.736 4.527 -0.221 0.000 0.388 20 F C -2.176 173.671 175.800 0.079 0.000 1.051 20 F CA -1.441 56.613 58.000 0.090 0.000 1.130 20 F CB 0.083 39.134 39.000 0.085 0.000 1.044 20 F HN 0.053 nan 8.300 nan 0.000 0.553 21 P HA 0.192 nan 4.420 nan 0.000 0.275 21 P C -0.407 176.649 177.300 -0.407 0.000 1.228 21 P CA -0.044 62.890 63.100 -0.276 0.000 0.786 21 P CB 0.830 32.403 31.700 -0.212 0.000 0.927 22 I N 1.533 122.080 120.570 -0.038 0.000 2.779 22 I HA 0.187 4.226 4.170 -0.220 0.000 0.294 22 I C 1.448 177.632 176.117 0.111 0.000 1.241 22 I CA -0.110 61.210 61.300 0.034 0.000 1.069 22 I CB 0.195 38.268 38.000 0.122 0.000 1.772 22 I HN 0.430 nan 8.210 nan 0.000 0.582 23 E N 3.079 123.309 120.200 0.050 0.000 2.171 23 E HA -0.217 4.002 4.350 -0.220 0.000 0.197 23 E C 1.803 178.437 176.600 0.056 0.000 0.997 23 E CA 1.431 57.893 56.400 0.104 0.000 0.810 23 E CB 0.287 30.002 29.700 0.024 0.000 0.738 23 E HN 0.420 nan 8.360 nan 0.000 0.467 24 K N -0.060 120.350 120.400 0.016 0.000 2.280 24 K HA -0.142 4.046 4.320 -0.220 0.000 0.202 24 K C 1.801 178.361 176.600 -0.067 0.000 1.047 24 K CA 0.394 56.680 56.287 -0.001 0.000 0.942 24 K CB -0.049 32.499 32.500 0.079 0.000 0.739 24 K HN 0.189 nan 8.250 nan 0.000 0.457 25 L N 1.413 122.517 121.223 -0.198 0.000 2.362 25 L HA -0.117 4.091 4.340 -0.220 0.000 0.219 25 L C 1.765 178.365 176.870 -0.451 0.000 1.134 25 L CA 1.348 55.933 54.840 -0.425 0.000 0.807 25 L CB -0.393 41.118 42.059 -0.914 0.000 0.927 25 L HN 0.068 nan 8.230 nan 0.000 0.447 26 R N -0.816 119.538 120.500 -0.245 0.000 2.152 26 R HA -0.111 4.097 4.340 -0.220 0.000 0.232 26 R C 1.435 177.673 176.300 -0.104 0.000 1.117 26 R CA 1.124 57.232 56.100 0.014 0.000 0.981 26 R CB -0.489 29.891 30.300 0.134 0.000 0.870 26 R HN 0.412 nan 8.270 nan 0.000 0.451 27 N N 0.115 118.630 118.700 -0.309 0.000 2.573 27 N HA -0.116 4.492 4.740 -0.220 0.000 0.187 27 N C 0.211 175.283 175.510 -0.730 0.000 1.107 27 N CA 1.087 53.786 53.050 -0.585 0.000 0.918 27 N CB 0.138 38.114 38.487 -0.851 0.000 0.966 27 N HN 0.445 nan 8.380 nan 0.000 0.448 28 Y N -1.505 118.807 120.300 0.019 0.000 2.717 28 Y HA 0.131 4.549 4.550 -0.220 0.000 0.250 28 Y C 1.763 177.802 175.900 0.232 0.000 1.149 28 Y CA -0.328 57.812 58.100 0.067 0.000 1.211 28 Y CB 0.023 38.459 38.460 -0.040 0.000 1.289 28 Y HN 0.006 nan 8.280 nan 0.000 0.552 29 T N -2.138 112.579 114.554 0.272 0.000 2.962 29 T HA -0.237 3.981 4.350 -0.220 0.000 0.270 29 T C 1.776 176.536 174.700 0.100 0.000 1.088 29 T CA 1.315 63.543 62.100 0.212 0.000 1.127 29 T CB -0.076 68.884 68.868 0.154 0.000 0.883 29 T HN 0.451 nan 8.240 nan 0.000 0.493 30 Q N 1.220 121.086 119.800 0.109 0.000 2.291 30 Q HA -0.058 4.150 4.340 -0.220 0.000 0.206 30 Q C 1.942 177.995 176.000 0.089 0.000 0.976 30 Q CA 1.232 57.080 55.803 0.075 0.000 0.875 30 Q CB -0.683 28.095 28.738 0.067 0.000 0.927 30 Q HN 0.579 nan 8.270 nan 0.000 0.450 31 M N 0.468 120.170 119.600 0.169 0.000 2.541 31 M HA 0.197 4.545 4.480 -0.220 0.000 0.252 31 M C 0.990 177.379 176.300 0.148 0.000 1.125 31 M CA 0.675 56.080 55.300 0.176 0.000 1.091 31 M CB 0.567 33.300 32.600 0.222 0.000 1.420 31 M HN 0.227 nan 8.290 nan 0.000 0.486 32 G N 0.191 108.984 108.800 -0.012 0.000 3.016 32 G HA2 0.740 4.568 3.960 -0.220 0.000 0.270 32 G HA3 0.740 4.568 3.960 -0.220 0.000 0.270 32 G C -1.229 173.547 174.900 -0.206 0.000 1.352 32 G CA -0.744 44.154 45.100 -0.337 0.000 1.060 32 G HN 0.091 nan 8.290 nan 0.000 0.538 33 L N 1.034 122.145 121.223 -0.186 0.000 2.305 33 L HA 0.380 4.588 4.340 -0.220 0.000 0.284 33 L C -0.399 176.436 176.870 -0.059 0.000 1.013 33 L CA -0.858 53.926 54.840 -0.094 0.000 0.819 33 L CB 1.747 43.757 42.059 -0.082 0.000 1.227 33 L HN 0.207 nan 8.230 nan 0.000 0.417 34 I N 4.176 124.714 120.570 -0.054 0.000 2.471 34 I HA 0.217 4.255 4.170 -0.220 0.000 0.286 34 I C 0.272 176.358 176.117 -0.052 0.000 1.079 34 I CA 0.176 61.471 61.300 -0.009 0.000 1.398 34 I CB 0.599 38.594 38.000 -0.008 0.000 1.403 34 I HN 0.619 nan 8.210 nan 0.000 0.530 35 R N 4.644 125.153 120.500 0.015 0.000 2.532 35 R HA 0.421 4.629 4.340 -0.220 0.000 0.297 35 R C -1.284 174.949 176.300 -0.113 0.000 0.984 35 R CA -0.907 55.100 56.100 -0.155 0.000 0.884 35 R CB 2.242 32.352 30.300 -0.317 0.000 1.182 35 R HN 0.432 nan 8.270 nan 0.000 0.442 36 D N 2.563 122.763 120.400 -0.333 0.000 2.168 36 D HA 0.387 4.895 4.640 -0.220 0.000 0.246 36 D C -0.686 175.278 176.300 -0.559 0.000 1.050 36 D CA 0.108 53.969 54.000 -0.231 0.000 0.857 36 D CB 1.201 41.920 40.800 -0.134 0.000 1.169 36 D HN 0.206 nan 8.370 nan 0.000 0.453 37 F N 0.517 120.481 119.950 0.023 0.000 2.540 37 F HA 0.550 4.946 4.527 -0.218 0.000 0.317 37 F C 0.558 176.367 175.800 0.014 0.000 1.104 37 F CA -1.130 56.884 58.000 0.024 0.000 0.913 37 F CB 1.562 40.589 39.000 0.045 0.000 1.170 37 F HN 0.238 nan 8.300 nan 0.000 0.450 38 A N 2.640 125.555 122.820 0.158 0.000 2.322 38 A HA 0.366 4.554 4.320 -0.220 0.000 0.269 38 A C 0.066 177.715 177.584 0.109 0.000 1.094 38 A CA -0.710 51.384 52.037 0.095 0.000 0.807 38 A CB 0.392 19.427 19.000 0.058 0.000 1.047 38 A HN 0.813 nan 8.150 nan 0.000 0.487 39 K N 0.292 120.734 120.400 0.070 0.000 2.530 39 K HA 0.187 4.375 4.320 -0.220 0.000 0.280 39 K C 1.279 177.914 176.600 0.058 0.000 1.004 39 K CA 1.462 57.783 56.287 0.056 0.000 1.071 39 K CB -0.239 32.282 32.500 0.036 0.000 0.876 39 K HN 1.634 nan 8.250 nan 0.000 0.487 40 G N 2.139 110.970 108.800 0.051 0.000 2.225 40 G HA2 -0.331 3.498 3.960 -0.220 0.000 0.254 40 G HA3 -0.331 3.498 3.960 -0.220 0.000 0.254 40 G C 0.052 174.996 174.900 0.073 0.000 0.988 40 G CA 0.475 45.606 45.100 0.052 0.000 0.625 40 G HN 0.896 nan 8.290 nan 0.000 0.527 41 S N 0.219 115.982 115.700 0.105 0.000 2.603 41 S HA 0.740 5.078 4.470 -0.220 0.000 0.268 41 S C 0.465 175.137 174.600 0.120 0.000 1.317 41 S CA 0.488 58.781 58.200 0.155 0.000 1.012 41 S CB 1.917 65.255 63.200 0.231 0.000 0.926 41 S HN 1.896 nan 8.310 nan 0.000 0.539 42 A N 2.167 125.082 122.820 0.157 0.000 2.354 42 A HA 0.507 4.695 4.320 -0.220 0.000 0.281 42 A C 0.921 178.489 177.584 -0.026 0.000 1.174 42 A CA -0.834 51.256 52.037 0.088 0.000 0.828 42 A CB -0.007 19.143 19.000 0.250 0.000 1.099 42 A HN 0.880 nan 8.150 nan 0.000 0.516 43 V N 3.478 123.192 119.914 -0.333 0.000 2.379 43 V HA 0.012 4.000 4.120 -0.220 0.000 0.243 43 V C 0.680 176.733 176.094 -0.069 0.000 1.035 43 V CA 1.361 63.281 62.300 -0.633 0.000 1.035 43 V CB -0.421 30.948 31.823 -0.755 0.000 0.673 43 V HN 0.725 nan 8.190 nan 0.000 0.457 44 I N -0.085 120.453 120.570 -0.053 0.000 2.418 44 I HA 0.378 4.417 4.170 -0.220 0.000 0.287 44 I C -0.396 175.825 176.117 0.175 0.000 1.008 44 I CA -0.154 61.192 61.300 0.076 0.000 1.104 44 I CB 1.916 39.911 38.000 -0.008 0.000 1.264 44 I HN 0.125 nan 8.210 nan 0.000 0.438 45 M N 7.139 126.856 119.600 0.195 0.000 2.291 45 M HA 0.410 4.758 4.480 -0.220 0.000 0.324 45 M C -2.334 174.038 176.300 0.119 0.000 1.148 45 M CA -1.418 54.006 55.300 0.207 0.000 1.104 45 M CB 1.163 33.840 32.600 0.129 0.000 1.483 45 M HN 0.192 nan 8.290 nan 0.000 0.467 46 P HA 0.081 nan 4.420 nan 0.000 0.265 46 P C 0.369 177.654 177.300 -0.026 0.000 1.193 46 P CA 0.820 63.874 63.100 -0.076 0.000 0.765 46 P CB 0.386 31.950 31.700 -0.227 0.000 0.823 47 G N 1.599 110.391 108.800 -0.013 0.000 2.189 47 G HA2 -0.317 3.511 3.960 -0.220 0.000 0.267 47 G HA3 -0.317 3.511 3.960 -0.220 0.000 0.267 47 G C 0.261 175.174 174.900 0.022 0.000 0.975 47 G CA 0.163 45.262 45.100 -0.002 0.000 0.644 47 G HN 0.651 nan 8.290 nan 0.000 0.537 48 E N 0.959 121.185 120.200 0.042 0.000 2.376 48 E HA 0.289 4.508 4.350 -0.220 0.000 0.266 48 E C 0.076 176.714 176.600 0.064 0.000 1.009 48 E CA -0.274 56.165 56.400 0.065 0.000 0.902 48 E CB 0.230 29.991 29.700 0.103 0.000 0.972 48 E HN 0.386 nan 8.360 nan 0.000 0.439 49 E N 5.163 125.404 120.200 0.067 0.000 2.070 49 E HA 0.092 4.310 4.350 -0.220 0.000 0.282 49 E C -0.402 176.253 176.600 0.091 0.000 1.104 49 E CA -0.387 56.054 56.400 0.068 0.000 0.876 49 E CB 0.497 30.233 29.700 0.061 0.000 1.055 49 E HN 0.438 nan 8.360 nan 0.000 0.401 50 I N 3.728 124.345 120.570 0.079 0.000 2.325 50 I HA 0.061 4.099 4.170 -0.220 0.000 0.291 50 I C 1.059 177.208 176.117 0.054 0.000 1.019 50 I CA 0.015 61.366 61.300 0.085 0.000 1.302 50 I CB 0.976 38.992 38.000 0.027 0.000 1.401 50 I HN 0.386 nan 8.210 nan 0.000 0.485 51 T N 0.562 115.158 114.554 0.070 0.000 3.448 51 T HA 0.418 4.636 4.350 -0.220 0.000 0.271 51 T C 0.183 174.877 174.700 -0.009 0.000 1.002 51 T CA -0.472 61.634 62.100 0.009 0.000 0.995 51 T CB -0.009 68.885 68.868 0.043 0.000 1.153 51 T HN 0.379 nan 8.240 nan 0.000 0.510 52 S N 1.080 116.776 115.700 -0.007 0.000 2.536 52 S HA 0.595 4.934 4.470 -0.220 0.000 0.271 52 S C -0.462 174.091 174.600 -0.079 0.000 1.134 52 S CA -0.892 57.316 58.200 0.013 0.000 0.897 52 S CB 1.536 64.835 63.200 0.166 0.000 1.094 52 S HN 0.468 nan 8.310 nan 0.000 0.473 53 M N 2.686 122.279 119.600 -0.011 0.000 2.233 53 M HA 0.412 4.760 4.480 -0.220 0.000 0.350 53 M C -0.854 175.408 176.300 -0.064 0.000 1.176 53 M CA 0.224 55.514 55.300 -0.017 0.000 1.150 53 M CB 0.279 32.913 32.600 0.057 0.000 1.530 53 M HN 0.467 nan 8.290 nan 0.000 0.459 54 I N 2.819 123.285 120.570 -0.174 0.000 2.420 54 I HA 0.262 4.301 4.170 -0.220 0.000 0.282 54 I C -0.931 175.184 176.117 -0.004 0.000 1.019 54 I CA -0.377 60.732 61.300 -0.317 0.000 1.130 54 I CB 0.919 38.478 38.000 -0.735 0.000 1.262 54 I HN 0.456 nan 8.210 nan 0.000 0.454 55 F N 7.495 127.460 119.950 0.025 0.000 2.420 55 F HA 0.418 4.813 4.527 -0.221 0.000 0.352 55 F C -0.410 175.432 175.800 0.069 0.000 1.108 55 F CA -0.624 57.442 58.000 0.110 0.000 1.162 55 F CB 0.843 40.031 39.000 0.313 0.000 1.118 55 F HN 0.297 nan 8.300 nan 0.000 0.510 56 L N 8.106 128.979 121.223 -0.584 0.000 2.312 56 L HA 0.187 4.395 4.340 -0.220 0.000 0.287 56 L C 0.437 176.875 176.870 -0.720 0.000 1.091 56 L CA -0.420 54.151 54.840 -0.448 0.000 0.846 56 L CB 0.802 42.703 42.059 -0.263 0.000 1.219 56 L HN 0.705 nan 8.230 nan 0.000 0.439 57 V N 2.374 122.039 119.914 -0.414 0.000 2.307 57 V HA -0.080 3.908 4.120 -0.220 0.000 0.245 57 V C 0.705 176.720 176.094 -0.132 0.000 1.045 57 V CA 0.968 63.139 62.300 -0.214 0.000 1.024 57 V CB -0.185 31.658 31.823 0.034 0.000 0.651 57 V HN 0.727 nan 8.190 nan 0.000 0.449 58 E N -2.664 117.484 120.200 -0.087 0.000 2.422 58 E HA 0.533 4.751 4.350 -0.220 0.000 0.289 58 E C -0.171 176.413 176.600 -0.026 0.000 0.985 58 E CA -0.123 56.248 56.400 -0.048 0.000 0.812 58 E CB 1.269 30.961 29.700 -0.014 0.000 1.226 58 E HN 0.864 nan 8.360 nan 0.000 0.419 59 G N 1.759 110.544 108.800 -0.026 0.000 2.265 59 G HA2 0.166 3.994 3.960 -0.220 0.000 0.246 59 G HA3 0.166 3.994 3.960 -0.220 0.000 0.246 59 G C -1.173 173.717 174.900 -0.015 0.000 1.299 59 G CA -0.197 44.900 45.100 -0.005 0.000 1.117 59 G HN 0.590 nan 8.290 nan 0.000 0.485 60 K N -0.324 120.075 120.400 -0.002 0.000 2.561 60 K HA 0.610 4.798 4.320 -0.220 0.000 0.254 60 K C -1.581 175.030 176.600 0.019 0.000 0.942 60 K CA -0.723 55.568 56.287 0.007 0.000 0.818 60 K CB 1.530 34.030 32.500 -0.000 0.000 1.306 60 K HN 0.564 nan 8.250 nan 0.000 0.435 61 I N 3.186 123.779 120.570 0.038 0.000 2.509 61 I HA 0.331 4.369 4.170 -0.220 0.000 0.293 61 I C -0.498 175.649 176.117 0.050 0.000 1.020 61 I CA -0.872 60.425 61.300 -0.005 0.000 1.088 61 I CB 2.095 40.050 38.000 -0.076 0.000 1.267 61 I HN 0.378 nan 8.210 nan 0.000 0.430 62 K N 7.101 127.484 120.400 -0.029 0.000 2.213 62 K HA 0.540 4.728 4.320 -0.220 0.000 0.270 62 K C -1.563 174.837 176.600 -0.333 0.000 1.002 62 K CA -0.554 55.634 56.287 -0.165 0.000 0.868 62 K CB 1.439 33.903 32.500 -0.060 0.000 1.093 62 K HN 0.566 nan 8.250 nan 0.000 0.454 63 L N 4.798 125.750 121.223 -0.451 0.000 2.316 63 L HA 0.378 4.586 4.340 -0.220 0.000 0.280 63 L C -1.407 175.203 176.870 -0.433 0.000 1.006 63 L CA -0.497 54.047 54.840 -0.493 0.000 0.836 63 L CB 1.154 42.785 42.059 -0.713 0.000 1.221 63 L HN 0.672 nan 8.230 nan 0.000 0.418 64 D N 4.570 124.791 120.400 -0.299 0.000 2.228 64 D HA 0.417 4.925 4.640 -0.220 0.000 0.247 64 D C -0.440 175.755 176.300 -0.174 0.000 0.995 64 D CA -0.129 53.756 54.000 -0.191 0.000 0.903 64 D CB 2.819 43.571 40.800 -0.079 0.000 1.205 64 D HN 0.428 nan 8.370 nan 0.000 0.459 65 I N 1.037 121.483 120.570 -0.207 0.000 2.440 65 I HA 0.351 4.389 4.170 -0.220 0.000 0.294 65 I C -0.767 175.133 176.117 -0.363 0.000 0.995 65 I CA -0.541 60.562 61.300 -0.328 0.000 1.306 65 I CB 0.568 38.281 38.000 -0.480 0.000 1.407 65 I HN 0.203 nan 8.210 nan 0.000 0.501 66 I N 7.650 128.012 120.570 -0.346 0.000 2.355 66 I HA 0.289 4.327 4.170 -0.220 0.000 0.288 66 I C -0.718 175.217 176.117 -0.304 0.000 0.999 66 I CA -0.431 60.733 61.300 -0.227 0.000 1.163 66 I CB 1.070 39.010 38.000 -0.100 0.000 1.316 66 I HN 0.392 nan 8.210 nan 0.000 0.454 67 F N 3.574 123.524 119.950 0.000 0.000 2.370 67 F HA 0.216 4.608 4.527 -0.224 0.000 0.319 67 F C 1.558 177.356 175.800 -0.002 0.000 1.129 67 F CA -0.383 57.617 58.000 0.000 0.000 1.109 67 F CB 0.536 39.538 39.000 0.003 0.000 1.262 67 F HN 0.427 nan 8.300 nan 0.000 0.534 68 E N 0.141 120.469 120.200 0.213 0.000 2.265 68 E HA -0.181 4.037 4.350 -0.220 0.000 0.196 68 E C 1.446 178.096 176.600 0.085 0.000 0.996 68 E CA 1.266 57.731 56.400 0.107 0.000 0.832 68 E CB -0.406 29.347 29.700 0.088 0.000 0.756 68 E HN 0.559 nan 8.360 nan 0.000 0.491 69 D N -1.070 119.392 120.400 0.103 0.000 2.355 69 D HA 0.013 4.522 4.640 -0.220 0.000 0.218 69 D C 1.365 177.704 176.300 0.065 0.000 1.004 69 D CA 0.878 54.917 54.000 0.066 0.000 0.880 69 D CB 0.092 40.919 40.800 0.045 0.000 0.911 69 D HN 0.235 nan 8.370 nan 0.000 0.528 70 G N 0.380 109.233 108.800 0.088 0.000 2.194 70 G HA2 -0.271 3.557 3.960 -0.220 0.000 0.236 70 G HA3 -0.271 3.557 3.960 -0.220 0.000 0.236 70 G C 0.301 175.254 174.900 0.089 0.000 0.987 70 G CA 0.362 45.500 45.100 0.063 0.000 0.635 70 G HN 0.720 nan 8.290 nan 0.000 0.520 71 S N 0.323 116.109 115.700 0.144 0.000 2.516 71 S HA 0.461 4.799 4.470 -0.220 0.000 0.282 71 S C 0.112 174.874 174.600 0.271 0.000 1.286 71 S CA 0.721 59.028 58.200 0.179 0.000 1.066 71 S CB 1.241 64.529 63.200 0.147 0.000 0.884 71 S HN 0.566 nan 8.310 nan 0.000 0.491 72 E N 3.018 123.325 120.200 0.179 0.000 2.179 72 E HA 0.456 4.674 4.350 -0.220 0.000 0.275 72 E C -1.075 175.617 176.600 0.154 0.000 0.945 72 E CA -0.860 55.620 56.400 0.132 0.000 0.792 72 E CB 0.605 30.360 29.700 0.091 0.000 1.125 72 E HN 0.502 nan 8.360 nan 0.000 0.397 73 K N 3.623 124.097 120.400 0.124 0.000 2.482 73 K HA 0.246 4.434 4.320 -0.220 0.000 0.251 73 K C -0.936 175.682 176.600 0.030 0.000 0.936 73 K CA -1.030 55.337 56.287 0.134 0.000 0.791 73 K CB 1.697 34.373 32.500 0.292 0.000 1.213 73 K HN 0.548 nan 8.250 nan 0.000 0.428 74 L N 3.694 124.923 121.223 0.010 0.000 2.578 74 L HA -0.036 4.172 4.340 -0.220 0.000 0.279 74 L C 0.748 177.605 176.870 -0.022 0.000 1.227 74 L CA 0.786 55.581 54.840 -0.074 0.000 0.900 74 L CB 0.161 42.165 42.059 -0.092 0.000 1.144 74 L HN 0.723 nan 8.230 nan 0.000 0.496 75 L N 5.209 126.371 121.223 -0.103 0.000 2.262 75 L HA 0.213 4.421 4.340 -0.220 0.000 0.197 75 L C -0.392 176.617 176.870 0.232 0.000 1.073 75 L CA 0.061 54.924 54.840 0.039 0.000 0.800 75 L CB -0.070 41.920 42.059 -0.116 0.000 0.987 75 L HN 0.796 nan 8.230 nan 0.000 0.470 76 Y N -4.596 115.691 120.300 -0.022 0.000 2.741 76 Y HA 0.495 4.910 4.550 -0.224 0.000 0.339 76 Y C -1.526 174.196 175.900 -0.297 0.000 1.226 76 Y CA -1.882 56.179 58.100 -0.065 0.000 1.072 76 Y CB 0.528 39.088 38.460 0.168 0.000 1.331 76 Y HN -0.213 nan 8.280 nan 0.000 0.453 77 Y N 1.432 121.888 120.300 0.260 0.000 2.334 77 Y HA 0.784 5.202 4.550 -0.219 0.000 0.328 77 Y C 0.188 176.214 175.900 0.211 0.000 1.130 77 Y CA -0.381 57.810 58.100 0.152 0.000 1.163 77 Y CB 2.012 40.490 38.460 0.031 0.000 1.207 77 Y HN 0.872 nan 8.280 nan 0.000 0.471 78 A N 1.581 124.592 122.820 0.318 0.000 2.371 78 A HA 0.864 5.052 4.320 -0.220 0.000 0.311 78 A C -0.066 177.559 177.584 0.069 0.000 1.068 78 A CA -0.012 52.135 52.037 0.183 0.000 0.744 78 A CB 1.001 20.146 19.000 0.242 0.000 1.239 78 A HN 0.869 nan 8.150 nan 0.000 0.435 79 G N 0.004 108.802 108.800 -0.003 0.000 3.217 79 G HA2 0.595 4.423 3.960 -0.220 0.000 0.213 79 G HA3 0.595 4.423 3.960 -0.220 0.000 0.213 79 G C 0.439 175.282 174.900 -0.095 0.000 1.294 79 G CA -0.219 44.856 45.100 -0.043 0.000 0.987 79 G HN 1.470 nan 8.290 nan 0.000 0.584 80 G N -0.133 108.607 108.800 -0.099 0.000 2.115 80 G HA2 0.235 4.064 3.960 -0.220 0.000 0.244 80 G HA3 0.235 4.064 3.960 -0.220 0.000 0.244 80 G C 0.595 175.405 174.900 -0.149 0.000 1.105 80 G CA 0.971 45.992 45.100 -0.131 0.000 0.893 80 G HN 0.968 nan 8.290 nan 0.000 0.443 81 N N -0.030 118.512 118.700 -0.264 0.000 2.936 81 N HA -0.192 4.416 4.740 -0.220 0.000 0.236 81 N C 0.615 176.101 175.510 -0.040 0.000 0.930 81 N CA 1.313 54.285 53.050 -0.128 0.000 0.966 81 N CB -1.374 37.154 38.487 0.068 0.000 1.090 81 N HN 0.551 nan 8.380 nan 0.000 0.592 82 S N 0.467 116.085 115.700 -0.138 0.000 2.585 82 S HA 0.445 4.783 4.470 -0.220 0.000 0.273 82 S C 0.320 174.925 174.600 0.009 0.000 1.339 82 S CA -0.317 57.858 58.200 -0.043 0.000 1.028 82 S CB 1.513 64.689 63.200 -0.040 0.000 0.906 82 S HN 0.302 nan 8.310 nan 0.000 0.528 83 L N 2.981 124.244 121.223 0.066 0.000 2.356 83 L HA 0.567 4.775 4.340 -0.220 0.000 0.277 83 L C -1.144 175.737 176.870 0.018 0.000 0.996 83 L CA -0.233 54.658 54.840 0.085 0.000 0.822 83 L CB 1.079 43.193 42.059 0.092 0.000 1.256 83 L HN 0.595 nan 8.230 nan 0.000 0.413 84 I N 4.883 125.464 120.570 0.018 0.000 2.301 84 I HA 0.275 4.313 4.170 -0.220 0.000 0.292 84 I C 1.228 177.313 176.117 -0.055 0.000 1.046 84 I CA -0.061 61.252 61.300 0.022 0.000 1.282 84 I CB 1.284 39.255 38.000 -0.048 0.000 1.409 84 I HN 0.860 nan 8.210 nan 0.000 0.484 85 G N 5.643 114.403 108.800 -0.067 0.000 3.327 85 G HA2 0.049 3.877 3.960 -0.220 0.000 0.240 85 G HA3 0.049 3.877 3.960 -0.220 0.000 0.240 85 G C 0.686 175.632 174.900 0.077 0.000 1.222 85 G CA -0.344 44.690 45.100 -0.109 0.000 0.871 85 G HN 0.554 nan 8.290 nan 0.000 0.525 86 K N 0.843 121.250 120.400 0.011 0.000 3.006 86 K HA 0.178 4.367 4.320 -0.220 0.000 0.265 86 K C 1.168 177.743 176.600 -0.042 0.000 1.279 86 K CA -0.457 55.839 56.287 0.014 0.000 1.229 86 K CB 0.485 32.970 32.500 -0.026 0.000 1.555 86 K HN 0.167 nan 8.250 nan 0.000 0.300 87 L N 0.427 121.599 121.223 -0.085 0.000 2.291 87 L HA -0.002 4.206 4.340 -0.220 0.000 0.214 87 L C -0.304 176.200 176.870 -0.609 0.000 1.120 87 L CA 1.414 56.035 54.840 -0.365 0.000 0.799 87 L CB 0.077 41.844 42.059 -0.486 0.000 0.925 87 L HN 0.223 nan 8.230 nan 0.000 0.446 88 Y N -1.389 118.958 120.300 0.079 0.000 2.545 88 Y HA 0.509 4.927 4.550 -0.221 0.000 0.348 88 Y C -2.102 173.824 175.900 0.043 0.000 1.002 88 Y CA -2.862 55.271 58.100 0.056 0.000 1.039 88 Y CB 0.454 38.940 38.460 0.043 0.000 1.271 88 Y HN -0.183 nan 8.280 nan 0.000 0.467 89 P HA 0.009 nan 4.420 nan 0.000 0.264 89 P C 0.546 177.903 177.300 0.095 0.000 1.193 89 P CA 0.290 63.456 63.100 0.109 0.000 0.763 89 P CB 0.781 32.535 31.700 0.090 0.000 0.810 90 T N -1.026 113.564 114.554 0.061 0.000 2.990 90 T HA 0.277 4.495 4.350 -0.220 0.000 0.250 90 T C 1.353 176.065 174.700 0.020 0.000 1.041 90 T CA 0.605 62.730 62.100 0.042 0.000 1.010 90 T CB -0.488 68.399 68.868 0.031 0.000 1.003 90 T HN 0.576 nan 8.240 nan 0.000 0.499 91 G N 1.758 110.567 108.800 0.016 0.000 2.157 91 G HA2 -0.216 3.612 3.960 -0.220 0.000 0.248 91 G HA3 -0.216 3.612 3.960 -0.220 0.000 0.248 91 G C -0.173 174.721 174.900 -0.009 0.000 0.979 91 G CA -0.114 44.990 45.100 0.008 0.000 0.650 91 G HN 0.625 nan 8.290 nan 0.000 0.529 92 N N 0.567 119.250 118.700 -0.028 0.000 2.509 92 N HA 0.372 4.980 4.740 -0.220 0.000 0.287 92 N C -0.490 174.974 175.510 -0.076 0.000 1.121 92 N CA -0.540 52.467 53.050 -0.072 0.000 0.977 92 N CB 0.995 39.419 38.487 -0.106 0.000 1.167 92 N HN 0.212 nan 8.380 nan 0.000 0.476 93 N N 1.975 120.608 118.700 -0.110 0.000 2.419 93 N HA 0.241 4.849 4.740 -0.220 0.000 0.264 93 N C -1.102 174.341 175.510 -0.112 0.000 1.031 93 N CA -0.185 52.811 53.050 -0.090 0.000 0.951 93 N CB 0.277 38.713 38.487 -0.084 0.000 1.101 93 N HN 0.358 nan 8.380 nan 0.000 0.488 94 I N 3.439 123.971 120.570 -0.064 0.000 2.569 94 I HA 0.338 4.376 4.170 -0.220 0.000 0.296 94 I C -0.819 175.321 176.117 0.037 0.000 1.028 94 I CA -0.791 60.469 61.300 -0.066 0.000 1.082 94 I CB 1.136 39.078 38.000 -0.096 0.000 1.264 94 I HN 0.448 nan 8.210 nan 0.000 0.429 95 Y N 4.787 125.003 120.300 -0.140 0.000 2.421 95 Y HA 0.768 5.186 4.550 -0.221 0.000 0.339 95 Y C -1.167 174.650 175.900 -0.137 0.000 0.996 95 Y CA -1.450 56.584 58.100 -0.109 0.000 1.046 95 Y CB 1.857 40.264 38.460 -0.088 0.000 1.226 95 Y HN 0.627 nan 8.280 nan 0.000 0.445 96 A N 4.125 126.686 122.820 -0.431 0.000 2.381 96 A HA 0.732 4.920 4.320 -0.220 0.000 0.299 96 A C -0.868 176.396 177.584 -0.533 0.000 1.049 96 A CA -0.288 51.468 52.037 -0.470 0.000 0.715 96 A CB 0.843 19.654 19.000 -0.315 0.000 1.222 96 A HN 0.884 nan 8.150 nan 0.000 0.428 97 T N -0.303 113.951 114.554 -0.500 0.000 2.887 97 T HA 0.769 4.987 4.350 -0.220 0.000 0.288 97 T C 0.100 174.683 174.700 -0.196 0.000 1.021 97 T CA -0.083 61.803 62.100 -0.355 0.000 1.000 97 T CB 1.702 70.369 68.868 -0.335 0.000 1.034 97 T HN 1.704 nan 8.240 nan 0.000 0.467 98 A N 3.085 125.833 122.820 -0.121 0.000 2.454 98 A HA 0.508 4.697 4.320 -0.220 0.000 0.260 98 A C 1.057 178.638 177.584 -0.005 0.000 1.106 98 A CA -0.633 51.380 52.037 -0.039 0.000 0.780 98 A CB -0.246 18.786 19.000 0.053 0.000 1.044 98 A HN 1.008 nan 8.150 nan 0.000 0.498 99 M N 0.842 120.446 119.600 0.007 0.000 2.465 99 M HA 0.128 4.477 4.480 -0.220 0.000 0.249 99 M C 0.198 176.506 176.300 0.013 0.000 1.130 99 M CA 1.034 56.344 55.300 0.016 0.000 1.067 99 M CB 0.215 32.832 32.600 0.029 0.000 1.394 99 M HN 0.832 nan 8.290 nan 0.000 0.483 100 E N -0.997 119.215 120.200 0.019 0.000 2.458 100 E HA 0.344 4.563 4.350 -0.220 0.000 0.278 100 E C -2.655 173.969 176.600 0.041 0.000 1.004 100 E CA -2.193 54.219 56.400 0.020 0.000 0.823 100 E CB 1.659 31.364 29.700 0.009 0.000 1.396 100 E HN -0.203 nan 8.360 nan 0.000 0.463 101 P HA 0.038 nan 4.420 nan 0.000 0.264 101 P C -1.101 176.239 177.300 0.067 0.000 1.193 101 P CA 0.343 63.477 63.100 0.056 0.000 0.763 101 P CB 0.457 32.178 31.700 0.034 0.000 0.810 102 T N 3.465 118.089 114.554 0.117 0.000 2.886 102 T HA 0.440 4.658 4.350 -0.220 0.000 0.292 102 T C -0.472 174.334 174.700 0.177 0.000 1.012 102 T CA -0.711 61.466 62.100 0.127 0.000 0.982 102 T CB 1.455 70.401 68.868 0.130 0.000 1.018 102 T HN 0.252 nan 8.240 nan 0.000 0.451 103 R N 1.997 122.566 120.500 0.115 0.000 2.346 103 R HA 0.679 4.888 4.340 -0.220 0.000 0.311 103 R C -0.263 176.123 176.300 0.144 0.000 0.983 103 R CA -0.405 55.769 56.100 0.123 0.000 0.880 103 R CB 0.708 31.047 30.300 0.066 0.000 1.100 103 R HN 0.820 nan 8.270 nan 0.000 0.453 104 T N -0.038 114.664 114.554 0.246 0.000 2.906 104 T HA 0.469 4.687 4.350 -0.220 0.000 0.295 104 T C -1.014 173.868 174.700 0.303 0.000 1.075 104 T CA -0.796 61.470 62.100 0.276 0.000 1.005 104 T CB 1.638 70.772 68.868 0.442 0.000 1.136 104 T HN 0.615 nan 8.240 nan 0.000 0.498 105 C N 2.668 122.127 119.300 0.264 0.000 2.396 105 C HA 0.767 5.096 4.460 -0.220 0.000 0.321 105 C C -1.483 173.522 174.990 0.026 0.000 1.233 105 C CA -0.803 58.282 59.018 0.112 0.000 1.440 105 C CB -0.535 27.181 27.740 -0.039 0.000 2.110 105 C HN 0.867 nan 8.230 nan 0.000 0.473 106 W N 5.214 126.351 121.300 -0.271 0.000 2.361 106 W HA 0.569 5.099 4.660 -0.217 0.000 0.309 106 W C -0.612 175.711 176.519 -0.328 0.000 1.122 106 W CA -0.572 56.675 57.345 -0.163 0.000 1.208 106 W CB 0.526 29.957 29.460 -0.048 0.000 1.246 106 W HN 0.517 nan 8.180 nan 0.000 0.490 107 F N 3.093 123.131 119.950 0.147 0.000 2.382 107 F HA 0.284 4.678 4.527 -0.220 0.000 0.361 107 F C 0.930 176.744 175.800 0.024 0.000 1.109 107 F CA -1.073 56.959 58.000 0.053 0.000 1.031 107 F CB 0.703 39.690 39.000 -0.022 0.000 1.234 107 F HN 0.213 nan 8.300 nan 0.000 0.445 108 S N 1.167 116.977 115.700 0.183 0.000 2.606 108 S HA 0.054 4.392 4.470 -0.220 0.000 0.257 108 S C 1.386 176.018 174.600 0.053 0.000 1.327 108 S CA -0.312 57.948 58.200 0.100 0.000 0.984 108 S CB 0.839 64.090 63.200 0.084 0.000 0.941 108 S HN 0.793 nan 8.310 nan 0.000 0.576 109 E N 0.678 120.888 120.200 0.017 0.000 2.085 109 E HA -0.230 3.988 4.350 -0.220 0.000 0.194 109 E C 2.021 178.626 176.600 0.007 0.000 0.994 109 E CA 1.392 57.802 56.400 0.017 0.000 0.801 109 E CB -0.188 29.551 29.700 0.064 0.000 0.743 109 E HN 0.753 nan 8.360 nan 0.000 0.453 110 K N 0.320 120.733 120.400 0.022 0.000 2.057 110 K HA -0.151 4.037 4.320 -0.220 0.000 0.207 110 K C 2.334 178.925 176.600 -0.015 0.000 1.049 110 K CA 1.673 57.966 56.287 0.010 0.000 0.931 110 K CB -0.226 32.289 32.500 0.024 0.000 0.714 110 K HN 0.130 nan 8.250 nan 0.000 0.440 111 S N 0.533 116.242 115.700 0.016 0.000 2.406 111 S HA -0.080 4.258 4.470 -0.220 0.000 0.228 111 S C 2.043 176.603 174.600 -0.066 0.000 1.020 111 S CA 0.655 58.879 58.200 0.041 0.000 0.965 111 S CB -0.352 62.928 63.200 0.134 0.000 0.798 111 S HN 0.345 nan 8.310 nan 0.000 0.488 112 L N 0.850 121.964 121.223 -0.182 0.000 2.046 112 L HA -0.032 4.176 4.340 -0.220 0.000 0.208 112 L C 3.139 179.465 176.870 -0.907 0.000 1.077 112 L CA 1.420 55.879 54.840 -0.635 0.000 0.747 112 L CB -0.457 41.288 42.059 -0.522 0.000 0.896 112 L HN 0.305 nan 8.230 nan 0.000 0.432 113 R N -0.693 119.568 120.500 -0.398 0.000 2.103 113 R HA -0.159 4.049 4.340 -0.220 0.000 0.242 113 R C 2.234 178.412 176.300 -0.204 0.000 1.142 113 R CA 1.948 57.923 56.100 -0.209 0.000 0.960 113 R CB -0.750 29.524 30.300 -0.043 0.000 0.858 113 R HN 0.357 nan 8.270 nan 0.000 0.439 114 T N 0.685 115.130 114.554 -0.181 0.000 2.746 114 T HA -0.101 4.118 4.350 -0.220 0.000 0.267 114 T C 2.023 176.604 174.700 -0.199 0.000 1.039 114 T CA 1.345 63.370 62.100 -0.124 0.000 1.142 114 T CB -0.190 68.640 68.868 -0.062 0.000 0.866 114 T HN 0.000 nan 8.240 nan 0.000 0.444 115 V N 1.271 120.966 119.914 -0.366 0.000 2.255 115 V HA -0.155 3.833 4.120 -0.220 0.000 0.247 115 V C 2.236 178.092 176.094 -0.397 0.000 1.051 115 V CA 1.727 63.722 62.300 -0.507 0.000 1.018 115 V CB -0.860 30.518 31.823 -0.741 0.000 0.641 115 V HN 0.377 nan 8.190 nan 0.000 0.445 116 F N 0.724 120.521 119.950 -0.256 0.000 2.216 116 F HA -0.088 4.307 4.527 -0.220 0.000 0.300 116 F C 2.510 178.218 175.800 -0.153 0.000 1.085 116 F CA 0.935 58.804 58.000 -0.219 0.000 1.326 116 F CB -1.161 37.727 39.000 -0.185 0.000 1.027 116 F HN 0.075 nan 8.300 nan 0.000 0.497 117 R N -0.571 119.946 120.500 0.027 0.000 2.152 117 R HA -0.105 4.104 4.340 -0.220 0.000 0.232 117 R C 1.980 178.273 176.300 -0.012 0.000 1.117 117 R CA 1.726 57.831 56.100 0.009 0.000 0.981 117 R CB -0.790 29.509 30.300 -0.002 0.000 0.870 117 R HN 0.223 nan 8.270 nan 0.000 0.451 118 T N -0.608 113.911 114.554 -0.058 0.000 2.976 118 T HA -0.050 4.168 4.350 -0.220 0.000 0.257 118 T C 0.080 174.748 174.700 -0.053 0.000 1.051 118 T CA 0.844 62.914 62.100 -0.050 0.000 1.141 118 T CB 0.149 68.978 68.868 -0.064 0.000 0.881 118 T HN 0.097 nan 8.240 nan 0.000 0.461 119 D N 0.306 120.634 120.400 -0.119 0.000 2.365 119 D HA 0.145 4.653 4.640 -0.220 0.000 0.235 119 D C 0.388 176.669 176.300 -0.030 0.000 1.368 119 D CA -0.326 53.631 54.000 -0.072 0.000 1.001 119 D CB 1.203 41.930 40.800 -0.121 0.000 1.364 119 D HN 0.075 nan 8.370 nan 0.000 0.577 120 E N 2.086 122.294 120.200 0.012 0.000 2.204 120 E HA -0.175 4.043 4.350 -0.220 0.000 0.195 120 E C 0.408 177.027 176.600 0.031 0.000 0.990 120 E CA 0.876 57.285 56.400 0.016 0.000 0.821 120 E CB 0.363 30.093 29.700 0.050 0.000 0.750 120 E HN 0.381 nan 8.360 nan 0.000 0.477 121 D N 0.040 120.479 120.400 0.066 0.000 2.263 121 D HA -0.140 4.369 4.640 -0.220 0.000 0.208 121 D C 1.582 177.915 176.300 0.054 0.000 0.971 121 D CA 0.645 54.717 54.000 0.120 0.000 0.867 121 D CB 0.005 40.856 40.800 0.084 0.000 0.929 121 D HN 0.272 nan 8.370 nan 0.000 0.492 122 M N -0.143 119.445 119.600 -0.021 0.000 2.374 122 M HA -0.025 4.323 4.480 -0.220 0.000 0.264 122 M C 2.061 178.211 176.300 -0.249 0.000 1.067 122 M CA 0.483 55.762 55.300 -0.035 0.000 1.103 122 M CB -0.549 32.056 32.600 0.007 0.000 1.402 122 M HN 0.101 nan 8.290 nan 0.000 0.444 123 I N -0.581 119.592 120.570 -0.662 0.000 2.179 123 I HA -0.305 3.733 4.170 -0.220 0.000 0.242 123 I C 1.963 177.327 176.117 -1.254 0.000 1.088 123 I CA 1.471 61.957 61.300 -1.358 0.000 1.357 123 I CB -0.394 36.638 38.000 -1.613 0.000 1.051 123 I HN 0.080 nan 8.210 nan 0.000 0.409 124 F N 0.513 120.112 119.950 -0.586 0.000 2.293 124 F HA -0.074 4.320 4.527 -0.221 0.000 0.297 124 F C 2.517 178.211 175.800 -0.176 0.000 1.089 124 F CA 0.693 58.478 58.000 -0.358 0.000 1.377 124 F CB -0.411 38.489 39.000 -0.167 0.000 1.051 124 F HN -0.025 nan 8.300 nan 0.000 0.511 125 E N 0.577 120.785 120.200 0.015 0.000 2.118 125 E HA -0.190 4.028 4.350 -0.220 0.000 0.195 125 E C 2.399 179.054 176.600 0.092 0.000 0.992 125 E CA 1.283 57.746 56.400 0.106 0.000 0.804 125 E CB -0.481 29.332 29.700 0.189 0.000 0.741 125 E HN 0.444 nan 8.360 nan 0.000 0.458 126 I N 0.223 120.773 120.570 -0.033 0.000 2.353 126 I HA -0.199 3.839 4.170 -0.220 0.000 0.248 126 I C 2.094 178.333 176.117 0.202 0.000 1.119 126 I CA 0.472 61.783 61.300 0.019 0.000 1.417 126 I CB -0.246 37.738 38.000 -0.026 0.000 1.078 126 I HN -0.055 nan 8.210 nan 0.000 0.421 127 F N 1.921 121.890 119.950 0.033 0.000 2.065 127 F HA -0.235 4.161 4.527 -0.218 0.000 0.298 127 F C 2.457 178.282 175.800 0.043 0.000 1.112 127 F CA 1.311 59.347 58.000 0.059 0.000 1.212 127 F CB -1.221 37.759 39.000 -0.033 0.000 0.975 127 F HN -0.001 nan 8.300 nan 0.000 0.476 128 K N 0.034 120.507 120.400 0.120 0.000 2.032 128 K HA -0.230 3.958 4.320 -0.220 0.000 0.209 128 K C 2.011 178.609 176.600 -0.003 0.000 1.048 128 K CA 1.495 57.706 56.287 -0.127 0.000 0.927 128 K CB -0.536 31.537 32.500 -0.712 0.000 0.712 128 K HN 0.230 nan 8.250 nan 0.000 0.441 129 N N 0.370 119.148 118.700 0.129 0.000 2.061 129 N HA -0.217 4.391 4.740 -0.220 0.000 0.193 129 N C 1.795 177.331 175.510 0.044 0.000 1.030 129 N CA 1.638 54.788 53.050 0.168 0.000 0.856 129 N CB -0.111 38.451 38.487 0.125 0.000 1.023 129 N HN 0.191 nan 8.380 nan 0.000 0.424 130 Y N 1.011 121.344 120.300 0.055 0.000 2.145 130 Y HA -0.147 4.269 4.550 -0.223 0.000 0.286 130 Y C 2.350 178.247 175.900 -0.004 0.000 1.145 130 Y CA 0.965 59.074 58.100 0.014 0.000 1.148 130 Y CB -0.778 37.717 38.460 0.058 0.000 0.981 130 Y HN 0.104 nan 8.280 nan 0.000 0.507 131 L N -0.096 121.239 121.223 0.187 0.000 2.046 131 L HA -0.185 4.023 4.340 -0.220 0.000 0.208 131 L C 2.515 179.445 176.870 0.102 0.000 1.077 131 L CA 2.567 57.469 54.840 0.104 0.000 0.747 131 L CB -1.336 40.761 42.059 0.063 0.000 0.896 131 L HN 0.425 nan 8.230 nan 0.000 0.432 132 T N -3.133 111.487 114.554 0.110 0.000 2.759 132 T HA -0.251 3.967 4.350 -0.220 0.000 0.269 132 T C 1.894 176.681 174.700 0.144 0.000 1.042 132 T CA 1.774 63.974 62.100 0.165 0.000 1.140 132 T CB -0.488 68.532 68.868 0.254 0.000 0.864 132 T HN 0.434 nan 8.240 nan 0.000 0.455 133 K N 0.526 120.873 120.400 -0.088 0.000 2.062 133 K HA 0.093 4.281 4.320 -0.220 0.000 0.205 133 K C 2.422 179.133 176.600 0.186 0.000 1.051 133 K CA 1.073 57.199 56.287 -0.269 0.000 0.941 133 K CB -0.327 31.898 32.500 -0.459 0.000 0.719 133 K HN 0.215 nan 8.250 nan 0.000 0.440 134 V N 1.455 121.473 119.914 0.174 0.000 2.427 134 V HA -0.224 3.764 4.120 -0.220 0.000 0.248 134 V C 2.321 178.527 176.094 0.187 0.000 1.051 134 V CA 2.000 64.418 62.300 0.198 0.000 1.048 134 V CB -0.628 31.265 31.823 0.116 0.000 0.666 134 V HN 0.337 nan 8.190 nan 0.000 0.456 135 A N -0.888 122.027 122.820 0.158 0.000 1.898 135 A HA -0.249 3.939 4.320 -0.220 0.000 0.216 135 A C 2.161 179.827 177.584 0.136 0.000 1.181 135 A CA 1.983 54.099 52.037 0.130 0.000 0.620 135 A CB -0.710 18.363 19.000 0.123 0.000 0.819 135 A HN 0.634 nan 8.150 nan 0.000 0.442 136 Y N -0.936 119.397 120.300 0.056 0.000 2.163 136 Y HA -0.231 4.205 4.550 -0.190 0.000 0.288 136 Y C 2.159 178.003 175.900 -0.092 0.000 1.136 136 Y CA 2.062 60.144 58.100 -0.030 0.000 1.147 136 Y CB -0.384 38.073 38.460 -0.004 0.000 0.987 136 Y HN 0.360 nan 8.280 nan 0.000 0.509 137 Y N -0.477 119.937 120.300 0.190 0.000 2.263 137 Y HA -0.027 4.380 4.550 -0.238 0.000 0.292 137 Y C 2.600 178.505 175.900 0.008 0.000 1.130 137 Y CA 0.966 59.115 58.100 0.082 0.000 1.179 137 Y CB -1.030 37.545 38.460 0.191 0.000 0.998 137 Y HN 0.218 nan 8.280 nan 0.000 0.532 138 A N 0.318 123.244 122.820 0.177 0.000 1.930 138 A HA -0.197 3.991 4.320 -0.220 0.000 0.217 138 A C 2.311 179.917 177.584 0.036 0.000 1.175 138 A CA 1.660 53.765 52.037 0.113 0.000 0.627 138 A CB -0.656 18.411 19.000 0.112 0.000 0.815 138 A HN 0.415 nan 8.150 nan 0.000 0.443 139 R N -0.830 119.660 120.500 -0.018 0.000 2.081 139 R HA -0.176 4.033 4.340 -0.220 0.000 0.235 139 R C 2.176 178.421 176.300 -0.091 0.000 1.131 139 R CA 1.659 57.725 56.100 -0.056 0.000 0.960 139 R CB -0.220 30.030 30.300 -0.083 0.000 0.856 139 R HN 0.460 nan 8.270 nan 0.000 0.436 140 Q N 0.144 119.855 119.800 -0.149 0.000 2.050 140 Q HA -0.113 4.095 4.340 -0.220 0.000 0.202 140 Q C 2.256 178.213 176.000 -0.071 0.000 0.980 140 Q CA 1.396 57.121 55.803 -0.130 0.000 0.840 140 Q CB -0.643 27.997 28.738 -0.163 0.000 0.898 140 Q HN 0.230 nan 8.270 nan 0.000 0.424 141 V N 1.339 121.228 119.914 -0.043 0.000 2.295 141 V HA -0.264 3.724 4.120 -0.220 0.000 0.246 141 V C 2.326 178.327 176.094 -0.154 0.000 1.049 141 V CA 1.852 64.096 62.300 -0.093 0.000 1.024 141 V CB -1.135 30.657 31.823 -0.051 0.000 0.648 141 V HN 0.377 nan 8.190 nan 0.000 0.447 142 A N -0.290 122.480 122.820 -0.083 0.000 1.933 142 A HA -0.271 3.917 4.320 -0.220 0.000 0.218 142 A C 2.295 179.837 177.584 -0.070 0.000 1.175 142 A CA 1.922 53.921 52.037 -0.063 0.000 0.628 142 A CB -0.521 18.478 19.000 -0.003 0.000 0.814 142 A HN 0.686 nan 8.150 nan 0.000 0.444 143 E N -0.475 119.685 120.200 -0.067 0.000 2.077 143 E HA -0.185 4.033 4.350 -0.220 0.000 0.193 143 E C 1.605 178.166 176.600 -0.064 0.000 0.989 143 E CA 1.362 57.728 56.400 -0.058 0.000 0.800 143 E CB -0.204 29.461 29.700 -0.058 0.000 0.746 143 E HN 0.619 nan 8.360 nan 0.000 0.452 144 M N 0.570 120.121 119.600 -0.083 0.000 2.633 144 M HA 0.081 4.429 4.480 -0.220 0.000 0.226 144 M C -0.336 175.904 176.300 -0.099 0.000 1.137 144 M CA 0.328 55.578 55.300 -0.082 0.000 1.020 144 M CB -0.191 32.361 32.600 -0.080 0.000 1.675 144 M HN 0.090 nan 8.290 nan 0.000 0.500 145 N N -0.946 117.691 118.700 -0.106 0.000 2.721 145 N HA -0.185 4.423 4.740 -0.220 0.000 0.249 145 N C 0.523 175.950 175.510 -0.140 0.000 1.072 145 N CA 0.726 53.718 53.050 -0.095 0.000 0.710 145 N CB -1.369 37.086 38.487 -0.052 0.000 0.993 145 N HN 0.342 nan 8.380 nan 0.000 0.547 146 T N -1.369 113.016 114.554 -0.283 0.000 2.737 146 T HA -0.214 4.004 4.350 -0.220 0.000 0.269 146 T C 1.168 175.694 174.700 -0.289 0.000 1.040 146 T CA 1.523 63.396 62.100 -0.379 0.000 1.142 146 T CB -0.234 68.215 68.868 -0.698 0.000 0.861 146 T HN 0.551 nan 8.240 nan 0.000 0.456 147 Y N -0.082 120.216 120.300 -0.002 0.000 2.462 147 Y HA 0.339 4.890 4.550 0.002 0.000 0.261 147 Y C 1.377 177.273 175.900 -0.007 0.000 1.146 147 Y CA -0.552 57.545 58.100 -0.005 0.000 1.283 147 Y CB 0.392 38.849 38.460 -0.005 0.000 1.090 147 Y HN 0.058 nan 8.280 nan 0.000 0.526 148 N N 0.383 119.134 118.700 0.086 0.000 2.672 148 N HA 0.165 4.773 4.740 -0.220 0.000 0.295 148 N C -2.352 173.168 175.510 0.017 0.000 1.924 148 N CA -2.079 51.001 53.050 0.050 0.000 0.851 148 N CB 0.530 39.042 38.487 0.042 0.000 1.281 148 N HN -0.109 nan 8.380 nan 0.000 0.494 149 P HA -0.017 nan 4.420 nan 0.000 0.230 149 P C 1.010 178.314 177.300 0.007 0.000 1.158 149 P CA 0.787 63.887 63.100 0.000 0.000 0.769 149 P CB 0.261 31.962 31.700 0.003 0.000 0.807 150 T N 0.503 115.068 114.554 0.018 0.000 2.803 150 T HA -0.124 4.094 4.350 -0.220 0.000 0.269 150 T C 1.759 176.473 174.700 0.024 0.000 1.052 150 T CA 1.075 63.191 62.100 0.027 0.000 1.136 150 T CB -0.774 68.115 68.868 0.034 0.000 0.864 150 T HN 0.099 nan 8.240 nan 0.000 0.467 151 I N 0.850 121.427 120.570 0.011 0.000 2.264 151 I HA -0.213 3.825 4.170 -0.220 0.000 0.248 151 I C 2.568 178.686 176.117 0.000 0.000 1.111 151 I CA 1.346 62.648 61.300 0.003 0.000 1.382 151 I CB -0.270 37.722 38.000 -0.013 0.000 1.060 151 I HN 0.175 nan 8.210 nan 0.000 0.418 152 R N 0.415 120.908 120.500 -0.011 0.000 2.120 152 R HA -0.131 4.077 4.340 -0.220 0.000 0.234 152 R C 2.268 178.541 176.300 -0.045 0.000 1.123 152 R CA 1.356 57.440 56.100 -0.026 0.000 0.975 152 R CB -0.511 29.769 30.300 -0.032 0.000 0.866 152 R HN 0.368 nan 8.270 nan 0.000 0.446 153 I N 1.042 121.591 120.570 -0.035 0.000 2.179 153 I HA -0.277 3.762 4.170 -0.220 0.000 0.242 153 I C 2.223 178.339 176.117 -0.002 0.000 1.088 153 I CA 1.341 62.599 61.300 -0.070 0.000 1.357 153 I CB -0.302 37.700 38.000 0.004 0.000 1.051 153 I HN 0.094 nan 8.210 nan 0.000 0.409 154 L N 0.080 121.361 121.223 0.096 0.000 2.083 154 L HA -0.195 4.013 4.340 -0.220 0.000 0.209 154 L C 2.723 179.689 176.870 0.159 0.000 1.083 154 L CA 1.111 56.056 54.840 0.174 0.000 0.752 154 L CB -0.611 41.515 42.059 0.112 0.000 0.899 154 L HN 0.177 nan 8.230 nan 0.000 0.433 155 R N 0.672 121.219 120.500 0.079 0.000 2.092 155 R HA -0.170 4.039 4.340 -0.220 0.000 0.231 155 R C 2.142 178.490 176.300 0.080 0.000 1.119 155 R CA 1.275 57.433 56.100 0.097 0.000 0.970 155 R CB -0.577 29.747 30.300 0.040 0.000 0.864 155 R HN 0.212 nan 8.270 nan 0.000 0.440 156 L N -0.346 120.855 121.223 -0.035 0.000 2.012 156 L HA -0.063 4.145 4.340 -0.220 0.000 0.210 156 L C 1.825 178.643 176.870 -0.087 0.000 1.073 156 L CA 1.847 56.604 54.840 -0.138 0.000 0.748 156 L CB -0.591 41.286 42.059 -0.304 0.000 0.891 156 L HN 0.252 nan 8.230 nan 0.000 0.431 157 F N -2.195 117.777 119.950 0.036 0.000 2.206 157 F HA -0.215 4.181 4.527 -0.217 0.000 0.298 157 F C 2.349 178.150 175.800 0.000 0.000 1.090 157 F CA 1.231 59.242 58.000 0.017 0.000 1.323 157 F CB -0.410 38.608 39.000 0.030 0.000 1.028 157 F HN 0.194 nan 8.300 nan 0.000 0.492 158 Y N 1.445 121.826 120.300 0.134 0.000 2.163 158 Y HA -0.206 4.212 4.550 -0.220 0.000 0.288 158 Y C 2.350 178.257 175.900 0.012 0.000 1.136 158 Y CA 1.527 59.654 58.100 0.045 0.000 1.147 158 Y CB -0.440 38.035 38.460 0.024 0.000 0.987 158 Y HN -0.084 nan 8.280 nan 0.000 0.509 159 E N 0.585 120.711 120.200 -0.124 0.000 2.058 159 E HA -0.208 4.010 4.350 -0.220 0.000 0.194 159 E C 2.380 178.870 176.600 -0.184 0.000 0.997 159 E CA 1.589 57.882 56.400 -0.179 0.000 0.801 159 E CB -0.718 28.963 29.700 -0.032 0.000 0.746 159 E HN 0.548 nan 8.360 nan 0.000 0.450 160 L N 0.137 121.305 121.223 -0.091 0.000 2.042 160 L HA -0.209 3.999 4.340 -0.220 0.000 0.210 160 L C 2.848 179.669 176.870 -0.082 0.000 1.076 160 L CA 1.108 55.917 54.840 -0.051 0.000 0.749 160 L CB -0.419 41.657 42.059 0.027 0.000 0.893 160 L HN 0.247 nan 8.230 nan 0.000 0.432 161 C N -0.465 118.755 119.300 -0.134 0.000 2.466 161 C HA -0.104 4.224 4.460 -0.220 0.000 0.278 161 C C 3.337 178.177 174.990 -0.251 0.000 1.288 161 C CA 1.009 59.926 59.018 -0.168 0.000 1.722 161 C CB -0.651 26.962 27.740 -0.212 0.000 2.017 161 C HN 0.700 nan 8.230 nan 0.000 0.488 162 S N 0.918 116.370 115.700 -0.412 0.000 2.383 162 S HA -0.129 4.209 4.470 -0.220 0.000 0.227 162 S C 1.772 176.263 174.600 -0.183 0.000 1.026 162 S CA 1.862 59.833 58.200 -0.383 0.000 0.981 162 S CB -0.720 62.101 63.200 -0.631 0.000 0.818 162 S HN 0.824 nan 8.310 nan 0.000 0.472 163 S N 0.568 116.176 115.700 -0.153 0.000 2.470 163 S HA 0.159 4.497 4.470 -0.220 0.000 0.222 163 S C 1.743 176.321 174.600 -0.036 0.000 1.024 163 S CA -0.140 58.015 58.200 -0.074 0.000 0.931 163 S CB -0.170 62.992 63.200 -0.063 0.000 0.791 163 S HN 0.472 nan 8.310 nan 0.000 0.513 164 Q N 1.066 120.846 119.800 -0.033 0.000 2.280 164 Q HA 0.319 4.527 4.340 -0.220 0.000 0.228 164 Q C 0.956 176.970 176.000 0.024 0.000 0.857 164 Q CA 0.384 56.184 55.803 -0.004 0.000 0.939 164 Q CB -0.076 28.660 28.738 -0.004 0.000 1.114 164 Q HN 0.560 nan 8.270 nan 0.000 0.514 165 G N 2.118 110.944 108.800 0.043 0.000 2.340 165 G HA2 0.127 3.955 3.960 -0.220 0.000 0.245 165 G HA3 0.127 3.955 3.960 -0.220 0.000 0.245 165 G C -0.466 174.533 174.900 0.166 0.000 1.294 165 G CA -0.160 45.025 45.100 0.142 0.000 0.896 165 G HN 0.008 nan 8.290 nan 0.000 0.522 166 K N 1.943 122.396 120.400 0.088 0.000 2.240 166 K HA 0.598 4.786 4.320 -0.220 0.000 0.271 166 K C 0.523 177.035 176.600 -0.146 0.000 1.018 166 K CA -0.608 55.676 56.287 -0.004 0.000 0.874 166 K CB 1.263 33.751 32.500 -0.020 0.000 1.098 166 K HN 0.584 nan 8.250 nan 0.000 0.458 167 R N 1.597 121.923 120.500 -0.291 0.000 2.347 167 R HA 0.327 4.535 4.340 -0.220 0.000 0.304 167 R C -0.239 175.872 176.300 -0.315 0.000 1.072 167 R CA -0.384 55.364 56.100 -0.587 0.000 0.980 167 R CB 0.169 30.120 30.300 -0.583 0.000 0.986 167 R HN 0.477 nan 8.270 nan 0.000 0.448 168 V N 3.310 123.049 119.914 -0.293 0.000 2.380 168 V HA 0.584 4.572 4.120 -0.220 0.000 0.272 168 V C 1.263 177.286 176.094 -0.118 0.000 1.011 168 V CA 0.097 62.305 62.300 -0.153 0.000 0.826 168 V CB 0.161 31.921 31.823 -0.105 0.000 1.040 168 V HN 1.632 nan 8.190 nan 0.000 0.441 169 G N 4.446 113.188 108.800 -0.096 0.000 2.565 169 G HA2 -0.337 3.491 3.960 -0.220 0.000 0.295 169 G HA3 -0.337 3.491 3.960 -0.220 0.000 0.295 169 G C 0.363 175.222 174.900 -0.067 0.000 1.165 169 G CA 0.789 45.853 45.100 -0.059 0.000 0.977 169 G HN 0.718 nan 8.290 nan 0.000 0.546 170 D N 1.801 122.190 120.400 -0.017 0.000 2.722 170 D HA 0.483 4.991 4.640 -0.220 0.000 0.239 170 D C 0.808 177.147 176.300 0.064 0.000 1.249 170 D CA 1.121 55.137 54.000 0.025 0.000 0.830 170 D CB -0.345 40.490 40.800 0.058 0.000 1.025 170 D HN 0.846 nan 8.370 nan 0.000 0.486 171 T N -3.181 111.343 114.554 -0.050 0.000 2.868 171 T HA 0.524 4.742 4.350 -0.220 0.000 0.306 171 T C -1.104 173.460 174.700 -0.227 0.000 1.224 171 T CA -0.818 61.269 62.100 -0.022 0.000 1.012 171 T CB 1.134 69.984 68.868 -0.030 0.000 1.221 171 T HN -0.128 nan 8.240 nan 0.000 0.499 172 Y N 0.172 120.404 120.300 -0.114 0.000 2.409 172 Y HA 0.593 5.013 4.550 -0.217 0.000 0.343 172 Y C 0.334 176.160 175.900 -0.122 0.000 0.973 172 Y CA -1.016 57.027 58.100 -0.094 0.000 1.064 172 Y CB 1.983 40.398 38.460 -0.075 0.000 1.207 172 Y HN 0.684 nan 8.280 nan 0.000 0.452 173 E N 3.957 124.165 120.200 0.014 0.000 2.166 173 E HA 0.589 4.807 4.350 -0.220 0.000 0.275 173 E C -1.175 175.435 176.600 0.017 0.000 0.941 173 E CA -0.560 55.833 56.400 -0.012 0.000 0.784 173 E CB 1.906 31.586 29.700 -0.033 0.000 1.115 173 E HN 0.482 nan 8.360 nan 0.000 0.399 174 I N 1.721 122.296 120.570 0.008 0.000 2.433 174 I HA 0.209 4.247 4.170 -0.220 0.000 0.292 174 I C -0.188 175.937 176.117 0.014 0.000 1.001 174 I CA -0.708 60.603 61.300 0.019 0.000 1.119 174 I CB 2.079 40.099 38.000 0.033 0.000 1.289 174 I HN 0.319 nan 8.210 nan 0.000 0.438 175 T N 7.207 121.769 114.554 0.013 0.000 2.875 175 T HA 0.526 4.744 4.350 -0.220 0.000 0.307 175 T C -0.355 174.356 174.700 0.018 0.000 1.013 175 T CA -0.204 61.903 62.100 0.012 0.000 0.970 175 T CB -0.098 68.774 68.868 0.006 0.000 0.986 175 T HN 0.544 nan 8.240 nan 0.000 0.536 176 M N 5.291 124.906 119.600 0.025 0.000 2.272 176 M HA 0.315 4.663 4.480 -0.220 0.000 0.240 176 M C -2.857 173.465 176.300 0.037 0.000 0.991 176 M CA -1.764 53.555 55.300 0.032 0.000 1.008 176 M CB 2.186 34.814 32.600 0.047 0.000 2.221 176 M HN 0.094 nan 8.290 nan 0.000 0.469 177 P HA 0.293 nan 4.420 nan 0.000 0.275 177 P C -1.529 175.789 177.300 0.030 0.000 1.276 177 P CA -0.234 62.881 63.100 0.026 0.000 0.782 177 P CB 0.641 32.351 31.700 0.016 0.000 0.851 178 L N 3.612 124.861 121.223 0.044 0.000 2.555 178 L HA 0.331 4.539 4.340 -0.220 0.000 0.264 178 L C -0.035 176.866 176.870 0.052 0.000 0.972 178 L CA -0.316 54.552 54.840 0.046 0.000 0.876 178 L CB 1.487 43.589 42.059 0.072 0.000 1.216 178 L HN 0.358 nan 8.230 nan 0.000 0.415 179 S N 2.700 118.419 115.700 0.032 0.000 2.632 179 S HA 0.313 4.651 4.470 -0.220 0.000 0.267 179 S C 0.767 175.392 174.600 0.041 0.000 1.276 179 S CA -0.385 57.835 58.200 0.034 0.000 0.998 179 S CB 1.051 64.260 63.200 0.015 0.000 0.953 179 S HN 0.747 nan 8.310 nan 0.000 0.547 180 Q N 0.585 120.415 119.800 0.050 0.000 2.124 180 Q HA -0.169 4.039 4.340 -0.220 0.000 0.202 180 Q C 2.144 178.166 176.000 0.036 0.000 0.977 180 Q CA 1.524 57.364 55.803 0.061 0.000 0.850 180 Q CB -0.279 28.504 28.738 0.075 0.000 0.901 180 Q HN 0.846 nan 8.270 nan 0.000 0.429 181 K N 0.635 121.042 120.400 0.012 0.000 2.032 181 K HA -0.151 4.037 4.320 -0.220 0.000 0.209 181 K C 2.119 178.711 176.600 -0.013 0.000 1.048 181 K CA 1.650 57.930 56.287 -0.012 0.000 0.927 181 K CB 0.003 32.481 32.500 -0.037 0.000 0.712 181 K HN 0.007 nan 8.250 nan 0.000 0.441 182 S N 1.343 117.037 115.700 -0.010 0.000 2.359 182 S HA -0.138 4.200 4.470 -0.220 0.000 0.224 182 S C 1.970 176.551 174.600 -0.031 0.000 1.035 182 S CA 1.579 59.768 58.200 -0.018 0.000 1.018 182 S CB -0.327 62.864 63.200 -0.014 0.000 0.876 182 S HN 0.301 nan 8.310 nan 0.000 0.448 183 I N 1.565 122.118 120.570 -0.028 0.000 2.163 183 I HA -0.197 3.842 4.170 -0.220 0.000 0.243 183 I C 2.738 178.829 176.117 -0.044 0.000 1.085 183 I CA 1.353 62.616 61.300 -0.063 0.000 1.347 183 I CB -0.958 37.013 38.000 -0.049 0.000 1.044 183 I HN 0.386 nan 8.210 nan 0.000 0.408 184 G N 0.156 108.949 108.800 -0.011 0.000 2.418 184 G HA2 -0.218 3.610 3.960 -0.220 0.000 0.217 184 G HA3 -0.218 3.610 3.960 -0.220 0.000 0.217 184 G C 1.529 176.418 174.900 -0.019 0.000 1.158 184 G CA 0.612 45.709 45.100 -0.004 0.000 0.771 184 G HN 0.428 nan 8.290 nan 0.000 0.545 185 E N -0.066 120.119 120.200 -0.024 0.000 2.106 185 E HA -0.037 4.182 4.350 -0.220 0.000 0.192 185 E C 2.475 179.056 176.600 -0.031 0.000 0.984 185 E CA 0.474 56.858 56.400 -0.027 0.000 0.806 185 E CB -0.109 29.575 29.700 -0.027 0.000 0.750 185 E HN 0.490 nan 8.360 nan 0.000 0.458 186 I N 0.942 121.488 120.570 -0.040 0.000 2.202 186 I HA -0.229 3.809 4.170 -0.220 0.000 0.242 186 I C 2.608 178.696 176.117 -0.048 0.000 1.091 186 I CA 1.618 62.889 61.300 -0.048 0.000 1.368 186 I CB -0.313 37.646 38.000 -0.068 0.000 1.058 186 I HN 0.210 nan 8.210 nan 0.000 0.410 187 T N -2.197 112.327 114.554 -0.051 0.000 3.065 187 T HA 0.241 4.459 4.350 -0.220 0.000 0.252 187 T C 1.502 176.184 174.700 -0.029 0.000 1.099 187 T CA 0.384 62.455 62.100 -0.047 0.000 1.063 187 T CB 0.302 69.137 68.868 -0.056 0.000 0.948 187 T HN 0.521 nan 8.240 nan 0.000 0.506 188 G N 0.899 109.685 108.800 -0.023 0.000 2.221 188 G HA2 -0.180 3.648 3.960 -0.220 0.000 0.265 188 G HA3 -0.180 3.648 3.960 -0.220 0.000 0.265 188 G C -0.087 174.815 174.900 0.003 0.000 1.041 188 G CA 0.096 45.189 45.100 -0.013 0.000 0.807 188 G HN 0.710 nan 8.290 nan 0.000 0.502 189 V N 1.246 121.166 119.914 0.009 0.000 2.513 189 V HA 0.435 4.423 4.120 -0.220 0.000 0.299 189 V C 0.864 176.994 176.094 0.060 0.000 1.035 189 V CA -1.344 60.977 62.300 0.036 0.000 0.889 189 V CB 1.761 33.600 31.823 0.026 0.000 0.988 189 V HN 0.480 nan 8.190 nan 0.000 0.440 190 H N 4.823 123.886 119.070 -0.012 0.000 2.897 190 H HA 0.039 4.461 4.556 -0.223 0.000 0.347 190 H C 1.510 176.813 175.328 -0.042 0.000 1.068 190 H CA 0.628 56.657 56.048 -0.031 0.000 1.426 190 H CB 0.843 30.557 29.762 -0.080 0.000 1.410 190 H HN 0.928 nan 8.280 nan 0.000 0.597 191 H N 3.316 122.266 119.070 -0.200 0.000 2.421 191 H HA -0.092 4.333 4.556 -0.219 0.000 0.298 191 H C 1.640 177.040 175.328 0.121 0.000 1.087 191 H CA 1.343 57.368 56.048 -0.038 0.000 1.330 191 H CB -0.428 29.267 29.762 -0.112 0.000 1.388 191 H HN 0.301 nan 8.280 nan 0.000 0.526 192 V N 1.713 121.502 119.914 -0.209 0.000 2.343 192 V HA -0.243 3.745 4.120 -0.220 0.000 0.247 192 V C 2.659 178.769 176.094 0.026 0.000 1.051 192 V CA 2.289 64.553 62.300 -0.059 0.000 1.036 192 V CB -0.808 30.942 31.823 -0.121 0.000 0.654 192 V HN 0.509 nan 8.190 nan 0.000 0.451 193 T N -0.116 114.468 114.554 0.050 0.000 2.746 193 T HA -0.154 4.064 4.350 -0.220 0.000 0.267 193 T C 1.957 176.695 174.700 0.064 0.000 1.039 193 T CA 1.540 63.666 62.100 0.043 0.000 1.142 193 T CB -0.219 68.674 68.868 0.040 0.000 0.866 193 T HN 0.270 nan 8.240 nan 0.000 0.444 194 V N 2.444 122.406 119.914 0.081 0.000 2.255 194 V HA -0.228 3.760 4.120 -0.220 0.000 0.247 194 V C 2.875 179.030 176.094 0.101 0.000 1.051 194 V CA 2.225 64.580 62.300 0.093 0.000 1.018 194 V CB -1.157 30.723 31.823 0.095 0.000 0.641 194 V HN 0.695 nan 8.190 nan 0.000 0.445 195 S N 0.655 116.417 115.700 0.103 0.000 2.383 195 S HA -0.327 4.011 4.470 -0.220 0.000 0.229 195 S C 2.094 176.739 174.600 0.075 0.000 1.030 195 S CA 2.025 60.282 58.200 0.095 0.000 1.002 195 S CB -0.596 62.667 63.200 0.104 0.000 0.829 195 S HN 0.619 nan 8.310 nan 0.000 0.467 196 R N 0.669 121.206 120.500 0.062 0.000 2.073 196 R HA 0.023 4.231 4.340 -0.220 0.000 0.229 196 R C 2.133 178.467 176.300 0.056 0.000 1.120 196 R CA 1.373 57.502 56.100 0.048 0.000 0.967 196 R CB -0.510 29.809 30.300 0.032 0.000 0.862 196 R HN 0.386 nan 8.270 nan 0.000 0.436 197 V N 1.514 121.470 119.914 0.070 0.000 2.295 197 V HA -0.256 3.732 4.120 -0.220 0.000 0.246 197 V C 2.459 178.610 176.094 0.095 0.000 1.049 197 V CA 1.432 63.784 62.300 0.086 0.000 1.024 197 V CB -0.408 31.478 31.823 0.106 0.000 0.648 197 V HN 0.355 nan 8.190 nan 0.000 0.447 198 L N -0.069 121.219 121.223 0.108 0.000 2.046 198 L HA -0.165 4.043 4.340 -0.220 0.000 0.208 198 L C 2.776 179.678 176.870 0.053 0.000 1.077 198 L CA 2.279 57.173 54.840 0.090 0.000 0.747 198 L CB -1.485 40.638 42.059 0.107 0.000 0.896 198 L HN 0.414 nan 8.230 nan 0.000 0.432 199 A N -0.325 122.527 122.820 0.054 0.000 1.908 199 A HA -0.192 3.996 4.320 -0.220 0.000 0.218 199 A C 2.530 180.134 177.584 0.034 0.000 1.181 199 A CA 2.132 54.194 52.037 0.040 0.000 0.627 199 A CB -0.543 18.481 19.000 0.039 0.000 0.818 199 A HN 0.464 nan 8.150 nan 0.000 0.445 200 S N -0.067 115.656 115.700 0.038 0.000 2.368 200 S HA -0.047 4.291 4.470 -0.220 0.000 0.224 200 S C 1.818 176.439 174.600 0.034 0.000 1.029 200 S CA 1.272 59.493 58.200 0.034 0.000 0.988 200 S CB -0.465 62.758 63.200 0.037 0.000 0.838 200 S HN 0.489 nan 8.310 nan 0.000 0.462 201 L N 1.444 122.689 121.223 0.037 0.000 2.042 201 L HA -0.167 4.041 4.340 -0.220 0.000 0.210 201 L C 2.631 179.520 176.870 0.032 0.000 1.076 201 L CA 1.445 56.301 54.840 0.027 0.000 0.749 201 L CB -0.411 41.644 42.059 -0.008 0.000 0.893 201 L HN 0.310 nan 8.230 nan 0.000 0.432 202 K N 0.112 120.529 120.400 0.029 0.000 2.062 202 K HA -0.196 3.992 4.320 -0.220 0.000 0.205 202 K C 2.390 179.004 176.600 0.024 0.000 1.051 202 K CA 0.956 57.268 56.287 0.042 0.000 0.941 202 K CB -0.049 32.472 32.500 0.035 0.000 0.719 202 K HN 0.088 nan 8.250 nan 0.000 0.440 203 R N 0.771 121.281 120.500 0.017 0.000 2.083 203 R HA -0.116 4.092 4.340 -0.220 0.000 0.237 203 R C 1.083 177.382 176.300 -0.002 0.000 1.137 203 R CA 1.593 57.696 56.100 0.005 0.000 0.951 203 R CB -0.050 30.256 30.300 0.010 0.000 0.851 203 R HN 0.222 nan 8.270 nan 0.000 0.434 204 E N 0.979 121.186 120.200 0.010 0.000 2.512 204 E HA -0.035 4.183 4.350 -0.220 0.000 0.195 204 E C -0.076 176.529 176.600 0.008 0.000 1.083 204 E CA 0.029 56.436 56.400 0.011 0.000 0.873 204 E CB -0.302 29.413 29.700 0.025 0.000 0.897 204 E HN 0.309 nan 8.360 nan 0.000 0.514 205 N N 0.294 118.991 118.700 -0.005 0.000 2.721 205 N HA -0.229 4.379 4.740 -0.220 0.000 0.249 205 N C 0.686 176.263 175.510 0.112 0.000 1.072 205 N CA 0.661 53.689 53.050 -0.037 0.000 0.710 205 N CB -1.524 36.875 38.487 -0.147 0.000 0.993 205 N HN 0.346 nan 8.380 nan 0.000 0.547 206 I N -0.606 120.048 120.570 0.139 0.000 2.385 206 I HA 0.095 4.133 4.170 -0.220 0.000 0.244 206 I C 1.126 177.340 176.117 0.162 0.000 1.089 206 I CA 0.719 62.106 61.300 0.145 0.000 1.410 206 I CB 0.247 38.293 38.000 0.075 0.000 1.117 206 I HN 0.189 nan 8.210 nan 0.000 0.429 207 L N -0.182 121.099 121.223 0.097 0.000 2.505 207 L HA 0.501 4.709 4.340 -0.220 0.000 0.259 207 L C -2.298 174.552 176.870 -0.033 0.000 0.952 207 L CA -0.656 54.145 54.840 -0.066 0.000 0.840 207 L CB 2.567 44.473 42.059 -0.255 0.000 1.358 207 L HN -0.137 nan 8.230 nan 0.000 0.409 208 D N 3.001 123.363 120.400 -0.063 0.000 2.649 208 D HA 0.310 4.818 4.640 -0.220 0.000 0.249 208 D C -1.432 174.816 176.300 -0.086 0.000 1.112 208 D CA -0.304 53.689 54.000 -0.011 0.000 0.850 208 D CB 2.368 43.252 40.800 0.140 0.000 1.399 208 D HN 0.539 nan 8.370 nan 0.000 0.503 209 K N 3.336 123.699 120.400 -0.063 0.000 2.347 209 K HA 0.310 4.498 4.320 -0.220 0.000 0.262 209 K C -0.701 175.900 176.600 0.001 0.000 1.052 209 K CA -0.531 55.734 56.287 -0.038 0.000 0.946 209 K CB 0.364 32.862 32.500 -0.004 0.000 1.220 209 K HN 0.174 nan 8.250 nan 0.000 0.450 210 K N 4.413 124.814 120.400 0.001 0.000 2.334 210 K HA 0.169 4.357 4.320 -0.220 0.000 0.265 210 K C -0.341 176.268 176.600 0.014 0.000 1.039 210 K CA -0.463 55.832 56.287 0.014 0.000 0.920 210 K CB 1.201 33.711 32.500 0.016 0.000 1.160 210 K HN 0.598 nan 8.250 nan 0.000 0.451 211 K N 0.829 121.240 120.400 0.018 0.000 1.699 211 K HA -0.303 3.885 4.320 -0.220 0.000 0.127 211 K C 0.326 176.938 176.600 0.020 0.000 1.157 211 K CA 1.823 58.120 56.287 0.018 0.000 0.341 211 K CB -0.677 31.832 32.500 0.014 0.000 0.645 211 K HN 0.548 nan 8.250 nan 0.000 0.848 212 N N 1.950 120.660 118.700 0.016 0.000 2.313 212 N HA 0.032 4.640 4.740 -0.220 0.000 0.207 212 N C -0.544 174.976 175.510 0.016 0.000 1.141 212 N CA 0.403 53.464 53.050 0.018 0.000 0.830 212 N CB 0.392 38.887 38.487 0.014 0.000 1.008 212 N HN 0.209 nan 8.380 nan 0.000 0.481 213 K N 1.121 121.527 120.400 0.010 0.000 2.426 213 K HA 0.363 4.551 4.320 -0.220 0.000 0.254 213 K C -1.047 175.545 176.600 -0.013 0.000 0.936 213 K CA -0.451 55.836 56.287 -0.000 0.000 0.801 213 K CB 1.249 33.745 32.500 -0.008 0.000 1.139 213 K HN -0.115 nan 8.250 nan 0.000 0.424 214 I N 6.103 126.663 120.570 -0.016 0.000 2.325 214 I HA 0.273 4.311 4.170 -0.220 0.000 0.291 214 I C -0.039 176.017 176.117 -0.102 0.000 1.019 214 I CA -0.685 60.579 61.300 -0.060 0.000 1.302 214 I CB 0.953 38.942 38.000 -0.020 0.000 1.401 214 I HN 0.426 nan 8.210 nan 0.000 0.485 215 I N 7.000 127.461 120.570 -0.180 0.000 2.339 215 I HA 0.319 4.357 4.170 -0.220 0.000 0.290 215 I C -0.426 175.437 176.117 -0.424 0.000 0.994 215 I CA -0.846 60.274 61.300 -0.300 0.000 1.191 215 I CB 1.687 39.447 38.000 -0.400 0.000 1.343 215 I HN 0.194 nan 8.210 nan 0.000 0.458 216 V N 6.926 126.656 119.914 -0.306 0.000 2.350 216 V HA 0.165 4.153 4.120 -0.220 0.000 0.276 216 V C 0.085 176.054 176.094 -0.209 0.000 1.028 216 V CA -0.236 61.930 62.300 -0.223 0.000 0.860 216 V CB 0.829 32.596 31.823 -0.094 0.000 0.990 216 V HN 0.623 nan 8.190 nan 0.000 0.453 217 Y N 2.105 122.438 120.300 0.056 0.000 2.448 217 Y HA 0.194 4.612 4.550 -0.220 0.000 0.289 217 Y C 1.430 177.379 175.900 0.082 0.000 1.114 217 Y CA 0.360 58.500 58.100 0.067 0.000 1.235 217 Y CB 0.502 38.981 38.460 0.030 0.000 1.045 217 Y HN 0.595 nan 8.280 nan 0.000 0.554 218 N N 0.478 119.293 118.700 0.192 0.000 2.675 218 N HA 0.075 4.683 4.740 -0.220 0.000 0.254 218 N C 0.100 175.660 175.510 0.083 0.000 1.224 218 N CA -0.055 53.077 53.050 0.136 0.000 0.777 218 N CB 0.810 39.370 38.487 0.122 0.000 1.256 218 N HN 0.124 nan 8.380 nan 0.000 0.531 219 L N 2.935 124.187 121.223 0.048 0.000 2.056 219 L HA 0.245 4.453 4.340 -0.220 0.000 0.207 219 L C 2.024 178.933 176.870 0.066 0.000 1.078 219 L CA 2.160 56.994 54.840 -0.010 0.000 0.749 219 L CB -0.792 41.134 42.059 -0.222 0.000 0.901 219 L HN 0.568 nan 8.230 nan 0.000 0.433 220 G N -0.996 107.842 108.800 0.062 0.000 2.491 220 G HA2 -0.383 3.445 3.960 -0.220 0.000 0.218 220 G HA3 -0.383 3.445 3.960 -0.220 0.000 0.218 220 G C 1.507 176.444 174.900 0.061 0.000 1.180 220 G CA 1.019 46.153 45.100 0.057 0.000 0.774 220 G HN 0.446 nan 8.290 nan 0.000 0.562 221 E N 0.036 120.275 120.200 0.065 0.000 2.077 221 E HA -0.073 4.145 4.350 -0.220 0.000 0.193 221 E C 2.347 179.012 176.600 0.108 0.000 0.989 221 E CA 0.694 57.146 56.400 0.087 0.000 0.800 221 E CB -0.485 29.256 29.700 0.069 0.000 0.746 221 E HN 0.296 nan 8.360 nan 0.000 0.452 222 L N 1.015 122.292 121.223 0.090 0.000 2.083 222 L HA -0.122 4.087 4.340 -0.220 0.000 0.209 222 L C 2.269 179.165 176.870 0.043 0.000 1.083 222 L CA 2.038 56.935 54.840 0.095 0.000 0.752 222 L CB -0.518 41.617 42.059 0.125 0.000 0.899 222 L HN 0.097 nan 8.230 nan 0.000 0.433 223 K N -1.527 118.868 120.400 -0.008 0.000 2.026 223 K HA -0.269 3.919 4.320 -0.220 0.000 0.208 223 K C 2.331 178.815 176.600 -0.192 0.000 1.048 223 K CA 1.546 57.649 56.287 -0.308 0.000 0.929 223 K CB -0.490 31.850 32.500 -0.266 0.000 0.713 223 K HN 0.612 nan 8.250 nan 0.000 0.439 224 H N 0.998 119.994 119.070 -0.125 0.000 2.289 224 H HA -0.157 4.271 4.556 -0.214 0.000 0.296 224 H C 2.143 177.430 175.328 -0.069 0.000 1.091 224 H CA 2.162 58.160 56.048 -0.083 0.000 1.274 224 H CB -0.131 29.607 29.762 -0.041 0.000 1.364 224 H HN 0.194 nan 8.280 nan 0.000 0.490 225 L N 1.183 122.341 121.223 -0.108 0.000 2.079 225 L HA -0.127 4.081 4.340 -0.220 0.000 0.210 225 L C 1.865 178.655 176.870 -0.132 0.000 1.081 225 L CA 0.893 55.651 54.840 -0.135 0.000 0.752 225 L CB -0.394 41.664 42.059 -0.003 0.000 0.896 225 L HN 0.278 nan 8.230 nan 0.000 0.433 226 S N 0.000 115.631 115.700 -0.115 0.000 2.498 226 S HA 0.000 4.338 4.470 -0.220 0.000 0.327 226 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 226 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517