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 3mx4_1_E DATA FIRST_RESID 1 DATA SEQUENCE GHNKKFDRSE HVYRNDSFLE LIKDAVRFFS GTPVHSLPPP ERFQGAGVYA DATA SEQUENCE LYYTGHYSLY DEYSRINRKA YNLPIYVGKA VPAGWRQSRI SDHETRAGSE DATA SEQUENCE LSNRIREHGR NIAKTSNLDL CDFSCRFVIF EATGSDMIST VQAALIKIYK DATA SEQUENCE PLWNTVVDGF GNHTPGAGRF AQAKSDWDVI HPGREWAEKC TGVHSEPYFI DATA SEQUENCE EERIKQYFSK S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.079 3.960 0.199 0.000 0.244 1 G C 0.000 174.762 174.900 -0.230 0.000 0.946 1 G CA 0.000 44.944 45.100 -0.261 0.000 0.502 2 H N -0.067 119.023 119.070 0.034 0.000 2.663 2 H HA 0.254 4.929 4.556 0.198 0.000 0.319 2 H C 1.338 176.683 175.328 0.029 0.000 1.063 2 H CA 0.904 56.977 56.048 0.041 0.000 1.393 2 H CB -0.173 29.624 29.762 0.058 0.000 1.550 2 H HN 0.710 nan 8.280 nan 0.000 0.689 3 N N 2.238 121.042 118.700 0.173 0.000 2.569 3 N HA 0.226 5.085 4.740 0.199 0.000 0.254 3 N C 0.287 175.857 175.510 0.099 0.000 1.004 3 N CA -0.708 52.463 53.050 0.200 0.000 0.904 3 N CB 1.556 40.123 38.487 0.135 0.000 1.165 3 N HN 0.251 nan 8.380 nan 0.000 0.513 4 K N 0.374 120.816 120.400 0.069 0.000 4.650 4 K HA 0.862 5.302 4.320 0.199 0.000 0.256 4 K C 0.118 176.715 176.600 -0.006 0.000 1.139 4 K CA 0.118 56.421 56.287 0.027 0.000 1.927 4 K CB -0.407 32.112 32.500 0.032 0.000 2.928 4 K HN 0.735 nan 8.250 nan 0.000 0.661 5 K N 1.046 121.444 120.400 -0.003 0.000 2.610 5 K HA 0.436 4.875 4.320 0.199 0.000 0.278 5 K C -1.895 174.742 176.600 0.062 0.000 0.964 5 K CA -0.762 55.530 56.287 0.009 0.000 0.859 5 K CB 0.613 33.121 32.500 0.013 0.000 1.434 5 K HN 0.328 nan 8.250 nan 0.000 0.410 6 F N 2.833 122.759 119.950 -0.040 0.000 2.445 6 F HA 0.517 5.162 4.527 0.197 0.000 0.359 6 F C -0.003 175.815 175.800 0.029 0.000 1.101 6 F CA -0.114 57.886 58.000 0.001 0.000 1.177 6 F CB 1.165 40.148 39.000 -0.030 0.000 1.110 6 F HN 0.602 nan 8.300 nan 0.000 0.522 7 D N 6.105 126.323 120.400 -0.304 0.000 2.336 7 D HA 0.157 4.916 4.640 0.199 0.000 0.248 7 D C 0.993 177.196 176.300 -0.161 0.000 1.326 7 D CA -0.407 53.523 54.000 -0.118 0.000 0.973 7 D CB 0.720 41.493 40.800 -0.045 0.000 1.255 7 D HN 0.709 nan 8.370 nan 0.000 0.558 8 R N 2.286 122.722 120.500 -0.107 0.000 2.153 8 R HA -0.268 4.191 4.340 0.199 0.000 0.252 8 R C 1.865 178.204 176.300 0.064 0.000 1.158 8 R CA 2.427 58.513 56.100 -0.023 0.000 0.975 8 R CB -0.163 30.204 30.300 0.112 0.000 0.871 8 R HN 0.467 nan 8.270 nan 0.000 0.450 9 S N 0.546 116.269 115.700 0.038 0.000 2.399 9 S HA -0.151 4.438 4.470 0.199 0.000 0.231 9 S C 1.644 176.248 174.600 0.006 0.000 1.022 9 S CA 1.406 59.621 58.200 0.024 0.000 0.983 9 S CB -0.167 63.038 63.200 0.008 0.000 0.803 9 S HN 0.496 nan 8.310 nan 0.000 0.480 10 E N -0.041 120.142 120.200 -0.028 0.000 2.511 10 E HA -0.021 4.449 4.350 0.199 0.000 0.196 10 E C 0.559 177.025 176.600 -0.223 0.000 1.066 10 E CA 0.231 56.549 56.400 -0.137 0.000 0.871 10 E CB 0.028 29.600 29.700 -0.215 0.000 0.863 10 E HN 0.759 nan 8.360 nan 0.000 0.520 11 H N -1.029 117.999 119.070 -0.070 0.000 2.755 11 H HA 0.171 4.846 4.556 0.197 0.000 0.273 11 H C -0.124 175.204 175.328 -0.001 0.000 1.055 11 H CA -0.081 55.940 56.048 -0.045 0.000 1.191 11 H CB 1.005 30.722 29.762 -0.076 0.000 1.536 11 H HN -0.079 nan 8.280 nan 0.000 0.529 12 V N 2.148 122.123 119.914 0.101 0.000 2.406 12 V HA -0.003 4.237 4.120 0.199 0.000 0.272 12 V C -0.437 175.707 176.094 0.083 0.000 1.043 12 V CA -0.545 61.803 62.300 0.080 0.000 0.915 12 V CB 0.814 32.661 31.823 0.040 0.000 0.988 12 V HN 0.219 nan 8.190 nan 0.000 0.466 13 Y N 6.252 126.542 120.300 -0.016 0.000 2.383 13 Y HA 0.490 5.162 4.550 0.203 0.000 0.344 13 Y C 0.340 176.222 175.900 -0.031 0.000 0.986 13 Y CA -0.367 57.714 58.100 -0.030 0.000 1.175 13 Y CB 0.462 38.894 38.460 -0.047 0.000 1.152 13 Y HN 0.578 nan 8.280 nan 0.000 0.511 14 R N 5.756 125.894 120.500 -0.604 0.000 2.439 14 R HA 0.353 4.812 4.340 0.199 0.000 0.310 14 R C -1.612 174.360 176.300 -0.547 0.000 0.955 14 R CA -0.533 55.317 56.100 -0.416 0.000 0.853 14 R CB 0.648 30.833 30.300 -0.192 0.000 1.171 14 R HN 0.898 nan 8.270 nan 0.000 0.449 15 N N 2.934 121.413 118.700 -0.368 0.000 2.648 15 N HA 0.087 4.946 4.740 0.199 0.000 0.261 15 N C -0.403 175.125 175.510 0.030 0.000 1.138 15 N CA -0.456 52.494 53.050 -0.166 0.000 0.804 15 N CB 1.089 39.527 38.487 -0.082 0.000 1.237 15 N HN 0.531 nan 8.380 nan 0.000 0.532 16 D N 1.472 121.881 120.400 0.015 0.000 2.203 16 D HA -0.210 4.550 4.640 0.199 0.000 0.199 16 D C 2.169 178.520 176.300 0.085 0.000 0.997 16 D CA 1.673 55.707 54.000 0.056 0.000 0.863 16 D CB -0.204 40.609 40.800 0.022 0.000 0.928 16 D HN 0.750 nan 8.370 nan 0.000 0.458 17 S N 0.102 115.852 115.700 0.084 0.000 2.402 17 S HA -0.217 4.372 4.470 0.199 0.000 0.233 17 S C 1.807 176.478 174.600 0.117 0.000 1.030 17 S CA 1.125 59.376 58.200 0.085 0.000 1.003 17 S CB -0.860 62.391 63.200 0.085 0.000 0.813 17 S HN 0.258 nan 8.310 nan 0.000 0.477 18 F N 2.119 122.095 119.950 0.043 0.000 2.161 18 F HA -0.099 4.546 4.527 0.197 0.000 0.300 18 F C 1.802 177.629 175.800 0.045 0.000 1.089 18 F CA 1.224 59.259 58.000 0.059 0.000 1.282 18 F CB -0.254 38.796 39.000 0.084 0.000 1.010 18 F HN 0.254 nan 8.300 nan 0.000 0.485 19 L N -0.141 121.099 121.223 0.029 0.000 2.042 19 L HA -0.212 4.247 4.340 0.199 0.000 0.210 19 L C 2.432 179.217 176.870 -0.142 0.000 1.076 19 L CA 1.312 56.103 54.840 -0.081 0.000 0.749 19 L CB -1.000 41.068 42.059 0.015 0.000 0.893 19 L HN 0.096 nan 8.230 nan 0.000 0.432 20 E N 0.219 120.367 120.200 -0.086 0.000 2.106 20 E HA -0.141 4.329 4.350 0.199 0.000 0.192 20 E C 2.281 178.817 176.600 -0.107 0.000 0.984 20 E CA 0.899 57.256 56.400 -0.072 0.000 0.806 20 E CB -0.327 29.356 29.700 -0.028 0.000 0.750 20 E HN 0.264 nan 8.360 nan 0.000 0.458 21 L N 0.793 121.924 121.223 -0.153 0.000 1.976 21 L HA -0.178 4.281 4.340 0.199 0.000 0.209 21 L C 2.410 179.142 176.870 -0.230 0.000 1.071 21 L CA 1.454 56.198 54.840 -0.160 0.000 0.746 21 L CB -1.493 40.496 42.059 -0.117 0.000 0.890 21 L HN 0.187 nan 8.230 nan 0.000 0.432 22 I N -1.796 118.482 120.570 -0.487 0.000 2.315 22 I HA -0.173 4.116 4.170 0.199 0.000 0.248 22 I C 2.344 178.364 176.117 -0.162 0.000 1.117 22 I CA 1.119 62.213 61.300 -0.344 0.000 1.404 22 I CB -1.388 36.355 38.000 -0.429 0.000 1.071 22 I HN 0.224 nan 8.210 nan 0.000 0.419 23 K N 1.053 121.359 120.400 -0.157 0.000 2.089 23 K HA -0.336 4.104 4.320 0.199 0.000 0.210 23 K C 2.076 178.672 176.600 -0.006 0.000 1.048 23 K CA 2.342 58.592 56.287 -0.061 0.000 0.926 23 K CB -0.506 31.962 32.500 -0.053 0.000 0.714 23 K HN 0.621 nan 8.250 nan 0.000 0.448 24 D N -0.300 120.091 120.400 -0.014 0.000 2.144 24 D HA -0.122 4.637 4.640 0.199 0.000 0.200 24 D C 1.677 178.035 176.300 0.097 0.000 0.978 24 D CA 1.163 55.184 54.000 0.036 0.000 0.833 24 D CB 0.101 40.905 40.800 0.007 0.000 0.961 24 D HN 0.340 nan 8.370 nan 0.000 0.470 25 A N 0.613 123.479 122.820 0.078 0.000 1.877 25 A HA -0.101 4.338 4.320 0.199 0.000 0.216 25 A C 2.619 180.366 177.584 0.271 0.000 1.186 25 A CA 1.462 53.599 52.037 0.166 0.000 0.620 25 A CB -0.774 18.317 19.000 0.153 0.000 0.822 25 A HN 0.221 nan 8.150 nan 0.000 0.443 26 V N 0.623 120.648 119.914 0.184 0.000 2.358 26 V HA -0.198 4.041 4.120 0.199 0.000 0.246 26 V C 2.709 178.956 176.094 0.256 0.000 1.047 26 V CA 2.061 64.485 62.300 0.207 0.000 1.035 26 V CB -0.818 31.068 31.823 0.104 0.000 0.658 26 V HN 0.704 nan 8.190 nan 0.000 0.452 27 R N -0.470 120.144 120.500 0.189 0.000 2.148 27 R HA -0.126 4.333 4.340 0.199 0.000 0.223 27 R C 2.217 178.614 176.300 0.162 0.000 1.088 27 R CA 1.487 57.681 56.100 0.157 0.000 0.985 27 R CB -0.390 29.971 30.300 0.101 0.000 0.880 27 R HN 0.491 nan 8.270 nan 0.000 0.451 28 F N 0.658 120.653 119.950 0.075 0.000 2.149 28 F HA -0.081 4.564 4.527 0.197 0.000 0.294 28 F C 1.929 177.755 175.800 0.044 0.000 1.095 28 F CA 1.154 59.171 58.000 0.028 0.000 1.276 28 F CB -0.603 38.397 39.000 0.001 0.000 1.023 28 F HN -0.028 nan 8.300 nan 0.000 0.480 29 F N 1.109 121.146 119.950 0.145 0.000 2.043 29 F HA -0.326 4.324 4.527 0.204 0.000 0.297 29 F C 2.596 178.357 175.800 -0.065 0.000 1.118 29 F CA 2.401 60.429 58.000 0.048 0.000 1.202 29 F CB -0.948 38.148 39.000 0.160 0.000 0.965 29 F HN -0.058 nan 8.300 nan 0.000 0.482 30 S N -0.323 115.537 115.700 0.266 0.000 2.420 30 S HA -0.159 4.430 4.470 0.199 0.000 0.237 30 S C 1.946 176.495 174.600 -0.085 0.000 1.023 30 S CA 1.105 59.396 58.200 0.151 0.000 0.991 30 S CB -0.922 62.400 63.200 0.203 0.000 0.792 30 S HN 0.632 nan 8.310 nan 0.000 0.488 31 G N 1.171 109.843 108.800 -0.213 0.000 3.088 31 G HA2 0.139 4.218 3.960 0.199 0.000 0.217 31 G HA3 0.139 4.218 3.960 0.199 0.000 0.217 31 G C 0.534 175.178 174.900 -0.428 0.000 1.159 31 G CA 0.220 45.152 45.100 -0.279 0.000 0.760 31 G HN 0.553 nan 8.290 nan 0.000 0.550 32 T N -0.221 113.986 114.554 -0.579 0.000 2.868 32 T HA 0.474 4.943 4.350 0.199 0.000 0.292 32 T C -2.762 171.631 174.700 -0.511 0.000 1.028 32 T CA -1.547 60.170 62.100 -0.638 0.000 1.059 32 T CB 1.692 70.089 68.868 -0.785 0.000 0.991 32 T HN -0.158 nan 8.240 nan 0.000 0.531 33 P HA 0.305 nan 4.420 nan 0.000 0.271 33 P C -0.606 176.360 177.300 -0.557 0.000 1.216 33 P CA -0.579 62.240 63.100 -0.468 0.000 0.776 33 P CB 0.446 31.890 31.700 -0.427 0.000 0.881 34 V N 4.188 123.768 119.914 -0.556 0.000 2.614 34 V HA 0.170 4.410 4.120 0.199 0.000 0.291 34 V C 0.309 176.011 176.094 -0.653 0.000 1.049 34 V CA 0.303 62.248 62.300 -0.592 0.000 1.038 34 V CB -0.108 31.241 31.823 -0.791 0.000 0.980 34 V HN 0.629 nan 8.190 nan 0.000 0.481 35 H N 0.591 119.557 119.070 -0.174 0.000 2.907 35 H HA 0.514 5.189 4.556 0.198 0.000 0.361 35 H C 0.169 175.482 175.328 -0.026 0.000 1.194 35 H CA -0.376 55.638 56.048 -0.057 0.000 1.152 35 H CB 1.560 31.360 29.762 0.063 0.000 1.867 35 H HN 0.763 nan 8.280 nan 0.000 0.561 36 S N 0.774 116.586 115.700 0.188 0.000 2.569 36 S HA 0.060 4.650 4.470 0.199 0.000 0.274 36 S C -0.166 174.540 174.600 0.177 0.000 1.353 36 S CA -0.617 57.673 58.200 0.150 0.000 1.023 36 S CB 0.450 63.729 63.200 0.130 0.000 0.876 36 S HN 0.422 nan 8.310 nan 0.000 0.540 37 L N 3.296 124.631 121.223 0.188 0.000 2.262 37 L HA 0.566 5.025 4.340 0.199 0.000 0.288 37 L C -2.314 174.630 176.870 0.124 0.000 1.035 37 L CA -2.028 52.918 54.840 0.178 0.000 0.820 37 L CB 0.782 42.980 42.059 0.232 0.000 1.204 37 L HN 0.575 nan 8.230 nan 0.000 0.424 38 P HA 0.483 nan 4.420 nan 0.000 0.281 38 P C -2.870 174.472 177.300 0.071 0.000 1.264 38 P CA -2.083 61.057 63.100 0.066 0.000 0.824 38 P CB 0.167 31.875 31.700 0.014 0.000 1.092 39 P HA 0.084 nan 4.420 nan 0.000 0.269 39 P C -1.567 175.718 177.300 -0.026 0.000 1.215 39 P CA -1.012 62.095 63.100 0.012 0.000 0.780 39 P CB -0.808 30.884 31.700 -0.014 0.000 0.898 40 P HA -0.057 nan 4.420 nan 0.000 0.228 40 P C -0.096 177.190 177.300 -0.024 0.000 1.151 40 P CA 1.367 64.447 63.100 -0.034 0.000 0.770 40 P CB 0.553 32.230 31.700 -0.037 0.000 0.786 41 E N -0.805 119.382 120.200 -0.021 0.000 2.367 41 E HA 0.378 4.848 4.350 0.199 0.000 0.273 41 E C -0.188 176.470 176.600 0.097 0.000 0.903 41 E CA -0.921 55.495 56.400 0.027 0.000 0.764 41 E CB 2.188 31.905 29.700 0.029 0.000 1.252 41 E HN -0.063 nan 8.360 nan 0.000 0.446 42 R N 1.509 122.043 120.500 0.056 0.000 2.531 42 R HA 0.539 4.998 4.340 0.199 0.000 0.273 42 R C -0.461 175.911 176.300 0.120 0.000 1.070 42 R CA -0.306 55.797 56.100 0.004 0.000 1.112 42 R CB 0.453 30.705 30.300 -0.080 0.000 1.049 42 R HN 0.436 nan 8.270 nan 0.000 0.508 43 F N -2.211 117.688 119.950 -0.084 0.000 2.668 43 F HA 0.373 5.018 4.527 0.197 0.000 0.309 43 F C -1.017 174.764 175.800 -0.031 0.000 1.117 43 F CA -1.388 56.587 58.000 -0.042 0.000 0.951 43 F CB 1.332 40.321 39.000 -0.020 0.000 1.323 43 F HN 0.246 nan 8.300 nan 0.000 0.451 44 Q N 1.088 120.959 119.800 0.119 0.000 2.230 44 Q HA 0.708 5.168 4.340 0.199 0.000 0.248 44 Q C -0.104 175.990 176.000 0.157 0.000 0.915 44 Q CA -0.309 55.519 55.803 0.041 0.000 0.900 44 Q CB 1.869 30.643 28.738 0.060 0.000 1.229 44 Q HN 1.238 nan 8.270 nan 0.000 0.439 45 G N -0.143 108.709 108.800 0.085 0.000 2.339 45 G HA2 0.357 4.436 3.960 0.199 0.000 0.381 45 G HA3 0.357 4.436 3.960 0.199 0.000 0.381 45 G C -1.911 173.076 174.900 0.146 0.000 1.400 45 G CA -0.446 44.757 45.100 0.172 0.000 1.002 45 G HN 0.694 nan 8.290 nan 0.000 0.633 46 A N -0.592 122.347 122.820 0.199 0.000 2.365 46 A HA 1.169 5.609 4.320 0.199 0.000 0.318 46 A C 0.654 178.429 177.584 0.318 0.000 1.091 46 A CA 0.506 52.654 52.037 0.185 0.000 0.763 46 A CB 1.675 20.740 19.000 0.108 0.000 1.248 46 A HN 2.726 nan 8.150 nan 0.000 0.442 47 G N -0.620 108.373 108.800 0.322 0.000 2.498 47 G HA2 0.502 4.582 3.960 0.199 0.000 0.181 47 G HA3 0.502 4.582 3.960 0.199 0.000 0.181 47 G C -1.420 173.710 174.900 0.383 0.000 1.169 47 G CA 0.291 45.649 45.100 0.429 0.000 0.992 47 G HN 1.266 nan 8.290 nan 0.000 0.490 48 V N 0.824 121.057 119.914 0.532 0.000 2.769 48 V HA 0.840 5.079 4.120 0.199 0.000 0.312 48 V C -0.595 175.887 176.094 0.648 0.000 1.058 48 V CA -0.529 62.017 62.300 0.410 0.000 0.952 48 V CB 1.114 33.147 31.823 0.349 0.000 1.019 48 V HN 1.123 nan 8.190 nan 0.000 0.445 49 Y N 0.597 121.164 120.300 0.446 0.000 2.625 49 Y HA 0.942 5.613 4.550 0.203 0.000 0.338 49 Y C -0.613 175.532 175.900 0.408 0.000 1.123 49 Y CA -1.301 57.118 58.100 0.532 0.000 1.046 49 Y CB 1.737 40.466 38.460 0.448 0.000 1.299 49 Y HN 0.816 nan 8.280 nan 0.000 0.464 50 A N 2.122 125.306 122.820 0.607 0.000 2.455 50 A HA 0.715 5.154 4.320 0.199 0.000 0.300 50 A C -2.326 175.396 177.584 0.230 0.000 1.040 50 A CA -0.654 51.526 52.037 0.238 0.000 0.697 50 A CB 1.453 20.552 19.000 0.166 0.000 1.265 50 A HN 0.589 nan 8.150 nan 0.000 0.407 51 L N 2.183 123.456 121.223 0.083 0.000 2.289 51 L HA 0.580 5.040 4.340 0.199 0.000 0.285 51 L C -0.868 175.872 176.870 -0.217 0.000 1.049 51 L CA -0.226 54.688 54.840 0.124 0.000 0.804 51 L CB 0.380 42.576 42.059 0.228 0.000 1.195 51 L HN 0.655 nan 8.230 nan 0.000 0.428 52 Y N 2.619 122.957 120.300 0.062 0.000 2.485 52 Y HA 0.459 5.130 4.550 0.202 0.000 0.345 52 Y C -0.693 175.080 175.900 -0.210 0.000 0.998 52 Y CA -0.666 57.391 58.100 -0.072 0.000 1.059 52 Y CB 1.887 40.391 38.460 0.073 0.000 1.234 52 Y HN 0.425 nan 8.280 nan 0.000 0.461 53 Y N 1.242 121.262 120.300 -0.467 0.000 2.409 53 Y HA 0.448 5.117 4.550 0.199 0.000 0.339 53 Y C 0.514 176.204 175.900 -0.349 0.000 1.033 53 Y CA -0.989 56.667 58.100 -0.740 0.000 1.094 53 Y CB 1.848 39.652 38.460 -1.092 0.000 1.210 53 Y HN 0.700 nan 8.280 nan 0.000 0.456 54 T N 0.302 114.259 114.554 -0.994 0.000 3.262 54 T HA 0.385 4.855 4.350 0.199 0.000 0.300 54 T C 0.577 174.730 174.700 -0.911 0.000 0.959 54 T CA 0.134 61.820 62.100 -0.689 0.000 0.936 54 T CB -0.310 68.325 68.868 -0.387 0.000 1.169 54 T HN 0.743 nan 8.240 nan 0.000 0.532 55 G N 0.395 108.252 108.800 -1.571 0.000 2.531 55 G HA2 0.459 4.538 3.960 0.199 0.000 0.253 55 G HA3 0.459 4.538 3.960 0.199 0.000 0.253 55 G C -0.028 174.538 174.900 -0.557 0.000 1.439 55 G CA -0.544 44.008 45.100 -0.914 0.000 1.056 55 G HN 0.523 nan 8.290 nan 0.000 0.555 56 H N -1.489 117.692 119.070 0.184 0.000 2.865 56 H HA 0.084 4.760 4.556 0.200 0.000 0.247 56 H C -0.857 174.622 175.328 0.252 0.000 1.181 56 H CA -0.681 55.477 56.048 0.183 0.000 0.975 56 H CB 0.215 30.025 29.762 0.081 0.000 1.899 56 H HN 0.410 nan 8.280 nan 0.000 0.651 57 Y N 3.666 124.180 120.300 0.358 0.000 2.677 57 Y HA -0.068 4.601 4.550 0.198 0.000 0.335 57 Y C 1.675 177.639 175.900 0.107 0.000 1.162 57 Y CA 0.032 58.250 58.100 0.195 0.000 1.483 57 Y CB 0.799 39.350 38.460 0.151 0.000 1.209 57 Y HN 0.196 nan 8.280 nan 0.000 0.528 58 S N 5.348 120.829 115.700 -0.365 0.000 2.393 58 S HA -0.353 4.236 4.470 0.199 0.000 0.234 58 S C 1.781 176.144 174.600 -0.395 0.000 1.064 58 S CA 2.176 60.178 58.200 -0.330 0.000 1.088 58 S CB -0.976 62.045 63.200 -0.297 0.000 0.939 58 S HN 0.826 nan 8.310 nan 0.000 0.448 59 L N -1.095 119.683 121.223 -0.741 0.000 2.127 59 L HA -0.084 4.375 4.340 0.199 0.000 0.211 59 L C 1.985 178.862 176.870 0.012 0.000 1.089 59 L CA 1.448 56.055 54.840 -0.388 0.000 0.757 59 L CB -0.744 41.026 42.059 -0.482 0.000 0.899 59 L HN 0.365 nan 8.230 nan 0.000 0.434 60 Y N -1.328 118.992 120.300 0.034 0.000 2.524 60 Y HA 0.062 4.732 4.550 0.201 0.000 0.266 60 Y C 1.749 177.728 175.900 0.131 0.000 1.180 60 Y CA -1.015 57.214 58.100 0.215 0.000 1.244 60 Y CB -0.749 37.950 38.460 0.398 0.000 1.125 60 Y HN 0.107 nan 8.280 nan 0.000 0.524 61 D N 0.936 121.399 120.400 0.106 0.000 2.190 61 D HA -0.180 4.579 4.640 0.199 0.000 0.200 61 D C 1.729 177.981 176.300 -0.078 0.000 0.992 61 D CA 1.327 55.364 54.000 0.061 0.000 0.854 61 D CB 0.319 41.127 40.800 0.014 0.000 0.936 61 D HN 0.323 nan 8.370 nan 0.000 0.462 62 E N -0.624 119.357 120.200 -0.365 0.000 2.130 62 E HA -0.227 4.242 4.350 0.199 0.000 0.196 62 E C 2.152 178.596 176.600 -0.261 0.000 0.998 62 E CA 0.853 56.961 56.400 -0.487 0.000 0.806 62 E CB -0.391 28.612 29.700 -1.162 0.000 0.738 62 E HN 0.536 nan 8.360 nan 0.000 0.459 63 Y N 1.405 121.664 120.300 -0.068 0.000 2.128 63 Y HA -0.228 4.441 4.550 0.198 0.000 0.284 63 Y C 2.914 178.757 175.900 -0.095 0.000 1.154 63 Y CA 1.461 59.569 58.100 0.013 0.000 1.149 63 Y CB -0.965 37.581 38.460 0.144 0.000 0.976 63 Y HN 0.088 nan 8.280 nan 0.000 0.505 64 S N 0.274 115.969 115.700 -0.009 0.000 2.440 64 S HA -0.240 4.350 4.470 0.199 0.000 0.240 64 S C 1.871 176.429 174.600 -0.071 0.000 1.014 64 S CA 1.404 59.515 58.200 -0.148 0.000 0.980 64 S CB -0.367 62.674 63.200 -0.265 0.000 0.775 64 S HN 0.496 nan 8.310 nan 0.000 0.499 65 R N 0.219 120.694 120.500 -0.042 0.000 2.105 65 R HA 0.375 4.834 4.340 0.199 0.000 0.214 65 R C 2.309 178.592 176.300 -0.029 0.000 1.091 65 R CA 1.041 57.117 56.100 -0.040 0.000 1.007 65 R CB -0.312 29.961 30.300 -0.045 0.000 0.912 65 R HN 0.425 nan 8.270 nan 0.000 0.450 66 I N 1.090 121.661 120.570 0.001 0.000 2.394 66 I HA -0.196 4.093 4.170 0.199 0.000 0.251 66 I C 0.638 176.772 176.117 0.029 0.000 1.136 66 I CA 1.362 62.688 61.300 0.042 0.000 1.425 66 I CB -0.193 37.877 38.000 0.117 0.000 1.079 66 I HN 0.232 nan 8.210 nan 0.000 0.425 67 N N 0.096 118.795 118.700 -0.003 0.000 2.273 67 N HA 0.097 4.957 4.740 0.199 0.000 0.231 67 N C 1.434 176.801 175.510 -0.237 0.000 1.134 67 N CA -0.260 52.719 53.050 -0.118 0.000 0.856 67 N CB 0.486 38.920 38.487 -0.089 0.000 1.068 67 N HN 0.146 nan 8.380 nan 0.000 0.510 68 R N 1.514 121.922 120.500 -0.153 0.000 2.088 68 R HA -0.147 4.312 4.340 0.199 0.000 0.232 68 R C 2.320 178.505 176.300 -0.192 0.000 1.136 68 R CA 2.267 58.276 56.100 -0.153 0.000 0.926 68 R CB -0.038 30.210 30.300 -0.088 0.000 0.837 68 R HN 0.129 nan 8.270 nan 0.000 0.429 69 K N -0.735 119.571 120.400 -0.157 0.000 2.367 69 K HA 0.454 4.894 4.320 0.199 0.000 0.194 69 K C 0.156 176.650 176.600 -0.177 0.000 1.027 69 K CA 0.792 56.993 56.287 -0.142 0.000 1.075 69 K CB 0.786 33.234 32.500 -0.086 0.000 0.845 69 K HN 0.510 nan 8.250 nan 0.000 0.529 70 A N -0.889 121.791 122.820 -0.234 0.000 2.612 70 A HA 0.651 5.090 4.320 0.199 0.000 0.293 70 A C -1.680 175.691 177.584 -0.355 0.000 1.075 70 A CA -0.762 51.129 52.037 -0.244 0.000 0.680 70 A CB 0.488 19.429 19.000 -0.099 0.000 1.279 70 A HN 0.262 nan 8.150 nan 0.000 0.411 71 Y N 2.436 122.606 120.300 -0.217 0.000 2.627 71 Y HA 0.187 4.857 4.550 0.199 0.000 0.347 71 Y C 1.283 177.043 175.900 -0.234 0.000 1.099 71 Y CA -0.133 57.750 58.100 -0.361 0.000 1.408 71 Y CB 0.276 38.273 38.460 -0.772 0.000 1.247 71 Y HN 0.707 nan 8.280 nan 0.000 0.506 72 N N 1.317 120.086 118.700 0.115 0.000 2.414 72 N HA 0.032 4.892 4.740 0.199 0.000 0.189 72 N C -0.412 175.233 175.510 0.226 0.000 1.039 72 N CA 0.463 53.616 53.050 0.171 0.000 0.889 72 N CB 0.217 38.783 38.487 0.132 0.000 1.085 72 N HN 0.312 nan 8.380 nan 0.000 0.442 73 L N 3.600 124.984 121.223 0.269 0.000 2.295 73 L HA 0.500 4.960 4.340 0.199 0.000 0.281 73 L C -2.570 174.320 176.870 0.033 0.000 1.018 73 L CA -2.137 52.811 54.840 0.181 0.000 0.841 73 L CB 1.200 43.461 42.059 0.337 0.000 1.218 73 L HN -0.063 nan 8.230 nan 0.000 0.424 74 P HA 0.130 nan 4.420 nan 0.000 0.272 74 P C 0.616 177.710 177.300 -0.343 0.000 1.223 74 P CA 0.070 62.796 63.100 -0.623 0.000 0.784 74 P CB 1.184 32.483 31.700 -0.669 0.000 0.923 75 I N 0.215 120.498 120.570 -0.478 0.000 3.854 75 I HA 0.162 4.451 4.170 0.199 0.000 0.312 75 I C -0.397 175.536 176.117 -0.307 0.000 1.273 75 I CA 0.205 61.172 61.300 -0.555 0.000 1.298 75 I CB 0.339 37.669 38.000 -1.116 0.000 1.071 75 I HN 0.198 nan 8.210 nan 0.000 0.428 76 Y N -0.071 120.028 120.300 -0.335 0.000 2.482 76 Y HA 0.505 5.175 4.550 0.200 0.000 0.334 76 Y C -1.516 174.300 175.900 -0.140 0.000 1.091 76 Y CA -0.924 57.100 58.100 -0.125 0.000 1.027 76 Y CB 1.590 40.057 38.460 0.012 0.000 1.306 76 Y HN -0.344 nan 8.280 nan 0.000 0.446 77 V N 5.427 124.839 119.914 -0.838 0.000 2.540 77 V HA 0.920 5.159 4.120 0.199 0.000 0.302 77 V C 0.001 175.495 176.094 -1.001 0.000 1.035 77 V CA -0.009 61.873 62.300 -0.696 0.000 0.873 77 V CB 1.421 32.962 31.823 -0.469 0.000 0.992 77 V HN 0.986 nan 8.190 nan 0.000 0.428 78 G N 3.732 111.882 108.800 -1.083 0.000 2.798 78 G HA2 0.827 4.906 3.960 0.199 0.000 0.286 78 G HA3 0.827 4.906 3.960 0.199 0.000 0.286 78 G C -1.363 173.045 174.900 -0.820 0.000 1.389 78 G CA -0.818 43.745 45.100 -0.895 0.000 0.894 78 G HN 0.785 nan 8.290 nan 0.000 0.488 79 K N -1.844 118.422 120.400 -0.225 0.000 2.482 79 K HA 0.846 5.285 4.320 0.199 0.000 0.257 79 K C -1.195 175.508 176.600 0.172 0.000 0.969 79 K CA -0.957 55.321 56.287 -0.016 0.000 0.842 79 K CB 2.577 35.000 32.500 -0.129 0.000 1.359 79 K HN 0.986 nan 8.250 nan 0.000 0.441 80 A N 1.766 124.678 122.820 0.154 0.000 2.375 80 A HA 0.533 4.973 4.320 0.199 0.000 0.295 80 A C -1.231 176.329 177.584 -0.040 0.000 1.066 80 A CA -0.771 51.306 52.037 0.067 0.000 0.722 80 A CB 1.677 20.747 19.000 0.118 0.000 1.206 80 A HN 0.415 nan 8.150 nan 0.000 0.435 81 V N 3.896 123.710 119.914 -0.167 0.000 2.863 81 V HA 0.516 4.755 4.120 0.199 0.000 0.307 81 V C -1.946 174.084 176.094 -0.107 0.000 1.061 81 V CA -1.636 60.503 62.300 -0.268 0.000 1.024 81 V CB 1.898 33.318 31.823 -0.672 0.000 1.049 81 V HN 0.850 nan 8.190 nan 0.000 0.471 82 P HA 0.229 nan 4.420 nan 0.000 0.275 82 P C -0.738 176.614 177.300 0.087 0.000 1.227 82 P CA -0.209 62.918 63.100 0.044 0.000 0.781 82 P CB 0.657 32.408 31.700 0.084 0.000 0.906 83 A N 2.478 125.340 122.820 0.070 0.000 2.567 83 A HA 0.384 4.824 4.320 0.199 0.000 0.240 83 A C 1.452 179.103 177.584 0.112 0.000 1.053 83 A CA 0.880 52.966 52.037 0.082 0.000 0.755 83 A CB -1.428 17.599 19.000 0.044 0.000 0.978 83 A HN 0.936 nan 8.150 nan 0.000 0.507 84 G N 0.850 109.729 108.800 0.132 0.000 2.141 84 G HA2 -0.261 3.818 3.960 0.199 0.000 0.231 84 G HA3 -0.261 3.818 3.960 0.199 0.000 0.231 84 G C 0.541 175.539 174.900 0.165 0.000 0.984 84 G CA 0.683 45.853 45.100 0.118 0.000 0.660 84 G HN 1.343 nan 8.290 nan 0.000 0.525 85 W N 1.099 122.404 121.300 0.008 0.000 2.436 85 W HA -0.001 4.646 4.660 -0.023 0.000 0.261 85 W C 2.010 178.529 176.519 0.001 0.000 1.222 85 W CA 1.691 59.039 57.345 0.005 0.000 1.191 85 W CB 0.123 29.586 29.460 0.005 0.000 1.132 85 W HN 0.249 nan 8.180 nan 0.000 0.596 86 R N -0.961 119.553 120.500 0.023 0.000 2.223 86 R HA 0.102 4.561 4.340 0.199 0.000 0.198 86 R C 1.779 178.025 176.300 -0.091 0.000 0.984 86 R CA 0.829 56.873 56.100 -0.094 0.000 1.018 86 R CB -0.739 29.549 30.300 -0.019 0.000 0.945 86 R HN 0.382 nan 8.270 nan 0.000 0.479 87 Q N -0.857 118.920 119.800 -0.037 0.000 2.490 87 Q HA 0.217 4.676 4.340 0.199 0.000 0.190 87 Q C 0.773 176.754 176.000 -0.032 0.000 0.969 87 Q CA 1.257 57.041 55.803 -0.032 0.000 0.844 87 Q CB 0.630 29.366 28.738 -0.003 0.000 1.050 87 Q HN 0.247 nan 8.270 nan 0.000 0.601 88 S N -1.632 114.070 115.700 0.004 0.000 2.210 88 S HA 0.159 4.749 4.470 0.199 0.000 0.182 88 S C 0.432 175.065 174.600 0.055 0.000 0.786 88 S CA 0.256 58.476 58.200 0.034 0.000 1.744 88 S CB -0.570 nan 63.200 nan 0.000 1.206 88 S HN 0.315 nan 8.310 nan 0.000 0.528 89 R N 1.445 121.982 120.500 0.061 0.000 2.816 89 R HA 0.635 5.094 4.340 0.199 0.000 0.344 89 R C 0.891 177.223 176.300 0.053 0.000 1.065 89 R CA 0.365 56.505 56.100 0.067 0.000 0.995 89 R CB -2.460 nan 30.300 nan 0.000 0.984 89 R HN 1.763 nan 8.270 nan 0.000 0.435 90 I N 1.190 121.792 120.570 0.054 0.000 3.712 90 I HA 0.335 4.625 4.170 0.199 0.000 0.334 90 I C 1.432 177.578 176.117 0.048 0.000 1.120 90 I CA 1.489 62.818 61.300 0.050 0.000 2.591 90 I CB -1.631 36.397 38.000 0.046 0.000 1.821 90 I HN 1.090 nan 8.210 nan 0.000 1.245 91 S N 0.915 116.641 115.700 0.043 0.000 2.728 91 S HA 0.380 4.970 4.470 0.199 0.000 0.257 91 S C 1.640 176.256 174.600 0.027 0.000 1.060 91 S CA 1.199 59.422 58.200 0.038 0.000 1.126 91 S CB -0.188 63.030 63.200 0.030 0.000 1.099 91 S HN 1.150 nan 8.310 nan 0.000 0.617 92 D N 0.108 120.523 120.400 0.025 0.000 2.104 92 D HA -0.166 4.594 4.640 0.199 0.000 0.194 92 D C 1.805 178.091 176.300 -0.022 0.000 0.994 92 D CA 1.877 55.873 54.000 -0.007 0.000 0.830 92 D CB -0.392 40.410 40.800 0.003 0.000 0.959 92 D HN 0.543 nan 8.370 nan 0.000 0.452 93 H N -1.924 117.150 119.070 0.007 0.000 2.602 93 H HA 0.360 5.035 4.556 0.198 0.000 0.222 93 H C 2.124 177.455 175.328 0.006 0.000 0.886 93 H CA 1.598 57.649 56.048 0.005 0.000 1.008 93 H CB 0.609 30.373 29.762 0.003 0.000 1.380 93 H HN 0.552 nan 8.280 nan 0.000 0.417 94 E N 0.433 120.719 120.200 0.144 0.000 3.286 94 E HA 0.636 5.106 4.350 0.199 0.000 0.370 94 E C 0.337 176.969 176.600 0.053 0.000 0.516 94 E CA 0.747 57.189 56.400 0.069 0.000 1.885 94 E CB -0.687 29.033 29.700 0.034 0.000 2.150 94 E HN 0.549 nan 8.360 nan 0.000 0.509 95 T N -1.735 112.842 114.554 0.040 0.000 4.092 95 T HA 0.612 5.082 4.350 0.199 0.000 0.406 95 T C -0.543 174.173 174.700 0.027 0.000 0.966 95 T CA 0.318 62.438 62.100 0.033 0.000 1.018 95 T CB -0.455 68.429 68.868 0.028 0.000 1.258 95 T HN 1.120 nan 8.240 nan 0.000 0.438 96 R N 1.484 122.003 120.500 0.031 0.000 2.287 96 R HA 0.895 5.354 4.340 0.199 0.000 0.316 96 R C 1.244 177.561 176.300 0.027 0.000 1.050 96 R CA 0.484 56.601 56.100 0.027 0.000 0.983 96 R CB -0.039 30.281 30.300 0.033 0.000 1.140 96 R HN 1.907 nan 8.270 nan 0.000 0.528 97 A N 1.360 124.191 122.820 0.018 0.000 1.969 97 A HA 0.401 4.840 4.320 0.199 0.000 0.218 97 A C 1.638 179.230 177.584 0.012 0.000 1.169 97 A CA 1.047 53.094 52.037 0.018 0.000 0.635 97 A CB -0.606 18.400 19.000 0.010 0.000 0.810 97 A HN 2.386 nan 8.150 nan 0.000 0.445 98 G N -0.714 108.086 108.800 -0.000 0.000 2.697 98 G HA2 -0.088 3.992 3.960 0.199 0.000 0.181 98 G HA3 -0.088 3.992 3.960 0.199 0.000 0.181 98 G C 0.147 175.024 174.900 -0.039 0.000 0.306 98 G CA 0.257 45.350 45.100 -0.011 0.000 1.011 98 G HN 0.660 nan 8.290 nan 0.000 0.465 99 S N 1.835 117.483 115.700 -0.087 0.000 2.741 99 S HA 0.151 4.740 4.470 0.199 0.000 0.247 99 S C 1.750 176.222 174.600 -0.214 0.000 1.050 99 S CA 0.305 58.397 58.200 -0.179 0.000 1.025 99 S CB 0.425 63.504 63.200 -0.203 0.000 0.897 99 S HN 0.843 nan 8.310 nan 0.000 0.508 100 E N 1.178 121.302 120.200 -0.127 0.000 2.118 100 E HA -0.170 4.300 4.350 0.199 0.000 0.195 100 E C 1.807 178.329 176.600 -0.130 0.000 0.992 100 E CA 0.820 57.156 56.400 -0.107 0.000 0.804 100 E CB -0.471 29.201 29.700 -0.046 0.000 0.741 100 E HN 0.477 nan 8.360 nan 0.000 0.458 101 L N 1.572 122.716 121.223 -0.132 0.000 2.027 101 L HA -0.068 4.392 4.340 0.199 0.000 0.206 101 L C 2.648 179.331 176.870 -0.312 0.000 1.074 101 L CA 2.131 56.923 54.840 -0.080 0.000 0.745 101 L CB -0.975 41.163 42.059 0.132 0.000 0.898 101 L HN 0.164 nan 8.230 nan 0.000 0.433 102 S N -0.376 114.902 115.700 -0.704 0.000 2.359 102 S HA -0.252 4.338 4.470 0.199 0.000 0.224 102 S C 1.820 176.153 174.600 -0.445 0.000 1.035 102 S CA 2.035 59.718 58.200 -0.862 0.000 1.018 102 S CB -0.632 61.763 63.200 -1.342 0.000 0.876 102 S HN 0.716 nan 8.310 nan 0.000 0.448 103 N N 0.122 118.610 118.700 -0.354 0.000 2.166 103 N HA -0.052 4.807 4.740 0.199 0.000 0.186 103 N C 2.137 177.493 175.510 -0.257 0.000 1.019 103 N CA 0.843 53.739 53.050 -0.257 0.000 0.856 103 N CB -0.090 38.274 38.487 -0.205 0.000 0.993 103 N HN 0.168 nan 8.380 nan 0.000 0.426 104 R N 1.196 121.538 120.500 -0.263 0.000 2.075 104 R HA 0.089 4.548 4.340 0.199 0.000 0.226 104 R C 1.995 178.030 176.300 -0.441 0.000 1.114 104 R CA 0.753 56.671 56.100 -0.302 0.000 0.972 104 R CB -0.541 29.665 30.300 -0.157 0.000 0.869 104 R HN 0.272 nan 8.270 nan 0.000 0.437 105 I N 0.285 120.609 120.570 -0.409 0.000 2.286 105 I HA -0.246 4.043 4.170 0.199 0.000 0.248 105 I C 2.408 178.417 176.117 -0.179 0.000 1.115 105 I CA 1.230 62.337 61.300 -0.321 0.000 1.392 105 I CB -0.127 37.731 38.000 -0.236 0.000 1.065 105 I HN 0.056 nan 8.210 nan 0.000 0.418 106 R N 0.205 120.583 120.500 -0.204 0.000 2.115 106 R HA -0.195 4.264 4.340 0.199 0.000 0.230 106 R C 2.216 178.424 176.300 -0.152 0.000 1.111 106 R CA 1.392 57.405 56.100 -0.145 0.000 0.976 106 R CB -0.244 29.965 30.300 -0.151 0.000 0.870 106 R HN 0.455 nan 8.270 nan 0.000 0.445 107 E N 0.024 120.074 120.200 -0.251 0.000 2.072 107 E HA -0.204 4.265 4.350 0.199 0.000 0.191 107 E C 1.501 177.949 176.600 -0.255 0.000 0.985 107 E CA 1.031 57.270 56.400 -0.269 0.000 0.801 107 E CB 0.070 29.566 29.700 -0.340 0.000 0.750 107 E HN 0.434 nan 8.360 nan 0.000 0.452 108 H N -0.006 118.980 119.070 -0.139 0.000 2.319 108 H HA -0.075 4.597 4.556 0.195 0.000 0.299 108 H C 2.166 177.524 175.328 0.049 0.000 1.092 108 H CA 1.384 57.383 56.048 -0.081 0.000 1.302 108 H CB -0.894 28.907 29.762 0.066 0.000 1.373 108 H HN 0.401 nan 8.280 nan 0.000 0.497 109 G N 0.984 109.855 108.800 0.118 0.000 2.574 109 G HA2 -0.331 3.748 3.960 0.199 0.000 0.220 109 G HA3 -0.331 3.748 3.960 0.199 0.000 0.220 109 G C 1.972 176.898 174.900 0.042 0.000 1.173 109 G CA 1.043 46.179 45.100 0.060 0.000 0.772 109 G HN 0.346 nan 8.290 nan 0.000 0.585 110 R N -0.067 120.441 120.500 0.013 0.000 2.092 110 R HA -0.047 4.413 4.340 0.199 0.000 0.231 110 R C 2.513 178.839 176.300 0.043 0.000 1.119 110 R CA 1.192 57.299 56.100 0.012 0.000 0.970 110 R CB -0.251 30.038 30.300 -0.019 0.000 0.864 110 R HN 0.285 nan 8.270 nan 0.000 0.440 111 N N 0.773 119.505 118.700 0.054 0.000 2.166 111 N HA -0.125 4.735 4.740 0.199 0.000 0.186 111 N C 1.782 177.430 175.510 0.230 0.000 1.019 111 N CA 1.157 54.274 53.050 0.113 0.000 0.856 111 N CB -0.137 38.351 38.487 0.001 0.000 0.993 111 N HN 0.211 nan 8.380 nan 0.000 0.426 112 I N 0.956 121.651 120.570 0.208 0.000 2.252 112 I HA -0.208 4.082 4.170 0.199 0.000 0.245 112 I C 2.199 178.361 176.117 0.075 0.000 1.102 112 I CA 0.872 62.248 61.300 0.126 0.000 1.385 112 I CB -0.270 37.640 38.000 -0.151 0.000 1.064 112 I HN 0.053 nan 8.210 nan 0.000 0.414 113 A N 0.584 123.440 122.820 0.059 0.000 1.986 113 A HA -0.252 4.187 4.320 0.199 0.000 0.220 113 A C 2.236 179.848 177.584 0.048 0.000 1.171 113 A CA 1.751 53.819 52.037 0.052 0.000 0.640 113 A CB -0.464 18.561 19.000 0.042 0.000 0.811 113 A HN 0.366 nan 8.150 nan 0.000 0.451 114 K N -0.162 120.271 120.400 0.055 0.000 2.366 114 K HA -0.004 4.435 4.320 0.199 0.000 0.198 114 K C 1.027 177.638 176.600 0.017 0.000 1.044 114 K CA 0.792 57.101 56.287 0.036 0.000 0.973 114 K CB -0.174 32.347 32.500 0.035 0.000 0.767 114 K HN 0.709 nan 8.250 nan 0.000 0.475 115 T N -2.338 112.231 114.554 0.025 0.000 2.766 115 T HA 0.083 4.552 4.350 0.199 0.000 0.295 115 T C 1.078 175.759 174.700 -0.032 0.000 1.024 115 T CA -0.461 61.617 62.100 -0.037 0.000 1.018 115 T CB 1.552 70.373 68.868 -0.079 0.000 1.002 115 T HN -0.170 nan 8.240 nan 0.000 0.532 116 S N 0.829 116.492 115.700 -0.060 0.000 2.497 116 S HA 0.052 4.641 4.470 0.199 0.000 0.218 116 S C 1.647 176.223 174.600 -0.039 0.000 1.023 116 S CA 0.085 58.263 58.200 -0.037 0.000 0.913 116 S CB -0.184 62.992 63.200 -0.041 0.000 0.800 116 S HN 0.933 nan 8.310 nan 0.000 0.505 117 N N 0.949 119.587 118.700 -0.103 0.000 2.236 117 N HA 0.188 5.047 4.740 0.199 0.000 0.196 117 N C -0.135 175.263 175.510 -0.186 0.000 1.114 117 N CA 0.059 53.001 53.050 -0.180 0.000 0.859 117 N CB -0.061 38.201 38.487 -0.375 0.000 0.982 117 N HN 0.253 nan 8.380 nan 0.000 0.493 118 L N -0.055 121.133 121.223 -0.058 0.000 2.365 118 L HA 0.417 4.876 4.340 0.199 0.000 0.273 118 L C -0.924 176.072 176.870 0.210 0.000 1.000 118 L CA -0.911 54.002 54.840 0.121 0.000 0.819 118 L CB 2.082 44.222 42.059 0.135 0.000 1.284 118 L HN -0.019 nan 8.230 nan 0.000 0.418 119 D N 2.306 122.913 120.400 0.345 0.000 2.381 119 D HA 0.137 4.896 4.640 0.199 0.000 0.235 119 D C 0.660 177.193 176.300 0.387 0.000 1.068 119 D CA -0.523 53.648 54.000 0.285 0.000 0.832 119 D CB 2.066 43.005 40.800 0.232 0.000 1.101 119 D HN 0.337 nan 8.370 nan 0.000 0.515 120 L N 4.047 125.427 121.223 0.262 0.000 2.089 120 L HA -0.215 4.244 4.340 0.199 0.000 0.213 120 L C 2.107 179.170 176.870 0.321 0.000 1.079 120 L CA 1.661 56.656 54.840 0.260 0.000 0.758 120 L CB -0.468 41.671 42.059 0.134 0.000 0.891 120 L HN 0.600 nan 8.230 nan 0.000 0.433 121 C N -0.497 118.943 119.300 0.234 0.000 2.449 121 C HA -0.080 4.499 4.460 0.199 0.000 0.283 121 C C 1.915 177.007 174.990 0.170 0.000 1.453 121 C CA 0.359 59.486 59.018 0.181 0.000 1.779 121 C CB -1.255 26.561 27.740 0.125 0.000 1.779 121 C HN 0.514 nan 8.230 nan 0.000 0.546 122 D N -0.480 120.053 120.400 0.220 0.000 2.349 122 D HA 0.129 4.889 4.640 0.199 0.000 0.224 122 D C 0.185 176.432 176.300 -0.089 0.000 1.029 122 D CA 0.512 54.507 54.000 -0.009 0.000 0.879 122 D CB 0.085 40.809 40.800 -0.127 0.000 0.906 122 D HN 0.413 nan 8.370 nan 0.000 0.528 123 F N 0.192 120.215 119.950 0.122 0.000 2.470 123 F HA 0.351 4.997 4.527 0.198 0.000 0.329 123 F C 0.790 176.663 175.800 0.122 0.000 1.072 123 F CA -0.563 57.525 58.000 0.146 0.000 0.989 123 F CB 1.709 40.807 39.000 0.164 0.000 1.193 123 F HN -0.376 nan 8.300 nan 0.000 0.481 124 S N -0.046 115.832 115.700 0.297 0.000 2.685 124 S HA 0.786 5.375 4.470 0.199 0.000 0.282 124 S C -1.305 173.452 174.600 0.261 0.000 1.159 124 S CA -0.937 57.353 58.200 0.150 0.000 0.833 124 S CB 1.838 64.943 63.200 -0.159 0.000 1.151 124 S HN 0.896 nan 8.310 nan 0.000 0.485 125 C N 0.089 119.508 119.300 0.199 0.000 3.239 125 C HA 0.859 5.439 4.460 0.199 0.000 0.317 125 C C -1.236 173.916 174.990 0.270 0.000 1.310 125 C CA -0.851 58.384 59.018 0.360 0.000 1.371 125 C CB 1.105 29.076 27.740 0.385 0.000 1.714 125 C HN 0.962 nan 8.230 nan 0.000 0.473 126 R N 0.631 121.351 120.500 0.367 0.000 2.750 126 R HA 0.857 5.316 4.340 0.199 0.000 0.281 126 R C -1.402 175.059 176.300 0.269 0.000 0.972 126 R CA -0.269 55.881 56.100 0.084 0.000 0.912 126 R CB 2.164 32.388 30.300 -0.127 0.000 1.187 126 R HN 0.867 nan 8.270 nan 0.000 0.464 127 F N -1.504 118.417 119.950 -0.049 0.000 2.631 127 F HA 0.727 5.371 4.527 0.196 0.000 0.308 127 F C -1.391 174.424 175.800 0.025 0.000 1.097 127 F CA -1.174 56.912 58.000 0.143 0.000 0.952 127 F CB 1.316 40.484 39.000 0.280 0.000 1.307 127 F HN 0.082 nan 8.300 nan 0.000 0.450 128 V N 3.254 123.414 119.914 0.410 0.000 2.638 128 V HA 0.448 4.688 4.120 0.199 0.000 0.306 128 V C -0.385 175.972 176.094 0.437 0.000 1.052 128 V CA -0.750 61.723 62.300 0.288 0.000 0.885 128 V CB 2.039 34.074 31.823 0.354 0.000 0.999 128 V HN 0.731 nan 8.190 nan 0.000 0.424 129 I N 4.897 125.634 120.570 0.278 0.000 2.331 129 I HA 0.429 4.719 4.170 0.199 0.000 0.292 129 I C -0.798 175.374 176.117 0.093 0.000 0.998 129 I CA -0.084 61.407 61.300 0.318 0.000 1.267 129 I CB 1.001 39.180 38.000 0.298 0.000 1.386 129 I HN 0.424 nan 8.210 nan 0.000 0.476 130 F N 4.659 124.709 119.950 0.168 0.000 2.415 130 F HA 0.332 4.993 4.527 0.222 0.000 0.348 130 F C 0.862 176.722 175.800 0.100 0.000 1.119 130 F CA -0.842 57.226 58.000 0.112 0.000 1.069 130 F CB 0.991 40.053 39.000 0.103 0.000 1.124 130 F HN 0.409 nan 8.300 nan 0.000 0.472 131 E N 1.358 121.675 120.200 0.196 0.000 2.391 131 E HA 0.183 4.653 4.350 0.199 0.000 0.255 131 E C 1.078 177.772 176.600 0.156 0.000 1.187 131 E CA 0.238 56.727 56.400 0.148 0.000 0.941 131 E CB 0.696 30.449 29.700 0.089 0.000 1.010 131 E HN 0.747 nan 8.360 nan 0.000 0.458 132 A N 1.529 124.421 122.820 0.120 0.000 1.893 132 A HA -0.308 4.131 4.320 0.199 0.000 0.222 132 A C 2.083 179.733 177.584 0.109 0.000 1.309 132 A CA 3.577 55.679 52.037 0.108 0.000 0.681 132 A CB -1.620 17.430 19.000 0.083 0.000 0.842 132 A HN 0.730 nan 8.150 nan 0.000 0.468 133 T N -2.627 111.984 114.554 0.095 0.000 3.007 133 T HA 0.136 4.605 4.350 0.199 0.000 0.270 133 T C 1.476 176.245 174.700 0.114 0.000 1.107 133 T CA 1.291 63.444 62.100 0.090 0.000 1.118 133 T CB -0.441 68.468 68.868 0.070 0.000 0.889 133 T HN 0.653 nan 8.240 nan 0.000 0.506 134 G N 1.140 110.033 108.800 0.155 0.000 3.088 134 G HA2 0.135 4.214 3.960 0.199 0.000 0.217 134 G HA3 0.135 4.214 3.960 0.199 0.000 0.217 134 G C 1.545 176.581 174.900 0.227 0.000 1.159 134 G CA 0.309 45.541 45.100 0.220 0.000 0.760 134 G HN 0.596 nan 8.290 nan 0.000 0.550 135 S N 1.096 116.892 115.700 0.160 0.000 2.447 135 S HA -0.098 4.491 4.470 0.199 0.000 0.233 135 S C 1.502 176.106 174.600 0.007 0.000 1.006 135 S CA 1.009 59.253 58.200 0.072 0.000 0.957 135 S CB -0.019 63.241 63.200 0.099 0.000 0.773 135 S HN 0.242 nan 8.310 nan 0.000 0.507 136 D N 1.766 122.210 120.400 0.073 0.000 2.264 136 D HA 0.044 4.804 4.640 0.199 0.000 0.208 136 D C 1.640 177.948 176.300 0.013 0.000 0.966 136 D CA 0.802 54.852 54.000 0.082 0.000 0.864 136 D CB -0.313 40.543 40.800 0.094 0.000 0.933 136 D HN 0.454 nan 8.370 nan 0.000 0.499 137 M N -0.133 119.455 119.600 -0.020 0.000 2.374 137 M HA -0.039 4.560 4.480 0.199 0.000 0.264 137 M C 2.011 178.103 176.300 -0.346 0.000 1.067 137 M CA 0.489 55.753 55.300 -0.061 0.000 1.103 137 M CB -0.003 32.677 32.600 0.134 0.000 1.402 137 M HN -0.010 nan 8.290 nan 0.000 0.444 138 I N 0.240 120.433 120.570 -0.629 0.000 2.151 138 I HA -0.355 3.935 4.170 0.199 0.000 0.243 138 I C 2.574 178.477 176.117 -0.357 0.000 1.080 138 I CA 1.905 62.729 61.300 -0.793 0.000 1.339 138 I CB -0.483 37.169 38.000 -0.579 0.000 1.039 138 I HN 0.364 nan 8.210 nan 0.000 0.409 139 S N -0.892 114.683 115.700 -0.209 0.000 2.428 139 S HA -0.117 4.472 4.470 0.199 0.000 0.230 139 S C 1.904 176.473 174.600 -0.053 0.000 1.014 139 S CA 1.413 59.544 58.200 -0.116 0.000 0.957 139 S CB -0.743 62.425 63.200 -0.053 0.000 0.784 139 S HN 0.377 nan 8.310 nan 0.000 0.499 140 T N 2.415 116.962 114.554 -0.012 0.000 2.777 140 T HA 0.026 4.495 4.350 0.199 0.000 0.266 140 T C 1.908 176.653 174.700 0.075 0.000 1.040 140 T CA 1.297 63.446 62.100 0.080 0.000 1.141 140 T CB -0.446 68.528 68.868 0.176 0.000 0.868 140 T HN 0.300 nan 8.240 nan 0.000 0.444 141 V N 1.705 121.644 119.914 0.042 0.000 2.307 141 V HA -0.181 4.058 4.120 0.199 0.000 0.245 141 V C 2.671 178.741 176.094 -0.041 0.000 1.045 141 V CA 1.672 64.008 62.300 0.060 0.000 1.024 141 V CB -0.744 31.216 31.823 0.228 0.000 0.651 141 V HN 0.482 nan 8.190 nan 0.000 0.449 142 Q N 0.380 120.127 119.800 -0.089 0.000 2.061 142 Q HA -0.262 4.198 4.340 0.199 0.000 0.204 142 Q C 2.217 178.146 176.000 -0.118 0.000 0.984 142 Q CA 2.388 58.101 55.803 -0.151 0.000 0.846 142 Q CB -0.263 28.372 28.738 -0.173 0.000 0.902 142 Q HN 0.613 nan 8.270 nan 0.000 0.421 143 A N 0.617 123.400 122.820 -0.063 0.000 1.930 143 A HA -0.015 4.425 4.320 0.199 0.000 0.217 143 A C 2.279 179.854 177.584 -0.016 0.000 1.175 143 A CA 1.497 53.513 52.037 -0.034 0.000 0.627 143 A CB -0.806 18.194 19.000 0.000 0.000 0.815 143 A HN 0.564 nan 8.150 nan 0.000 0.443 144 A N -0.081 122.742 122.820 0.004 0.000 1.877 144 A HA -0.060 4.379 4.320 0.199 0.000 0.216 144 A C 2.159 179.724 177.584 -0.032 0.000 1.186 144 A CA 1.515 53.557 52.037 0.008 0.000 0.620 144 A CB -0.629 18.387 19.000 0.026 0.000 0.822 144 A HN 0.464 nan 8.150 nan 0.000 0.443 145 L N -0.691 120.499 121.223 -0.055 0.000 2.083 145 L HA -0.155 4.304 4.340 0.199 0.000 0.209 145 L C 2.453 179.334 176.870 0.019 0.000 1.083 145 L CA 1.149 55.977 54.840 -0.021 0.000 0.752 145 L CB -0.405 41.535 42.059 -0.199 0.000 0.899 145 L HN 0.385 nan 8.230 nan 0.000 0.433 146 I N -0.403 120.136 120.570 -0.051 0.000 2.353 146 I HA -0.264 4.026 4.170 0.199 0.000 0.248 146 I C 2.642 178.753 176.117 -0.011 0.000 1.119 146 I CA 1.043 62.317 61.300 -0.042 0.000 1.417 146 I CB -0.196 37.757 38.000 -0.079 0.000 1.078 146 I HN 0.240 nan 8.210 nan 0.000 0.421 147 K N 1.399 121.785 120.400 -0.022 0.000 2.097 147 K HA -0.149 4.290 4.320 0.199 0.000 0.206 147 K C 2.047 178.613 176.600 -0.055 0.000 1.049 147 K CA 1.407 57.681 56.287 -0.022 0.000 0.933 147 K CB 0.058 32.551 32.500 -0.012 0.000 0.717 147 K HN 0.259 nan 8.250 nan 0.000 0.442 148 I N -0.507 119.994 120.570 -0.114 0.000 2.400 148 I HA -0.187 4.102 4.170 0.199 0.000 0.248 148 I C 1.252 177.180 176.117 -0.315 0.000 1.109 148 I CA 0.875 62.010 61.300 -0.276 0.000 1.425 148 I CB 0.098 37.820 38.000 -0.464 0.000 1.094 148 I HN 0.129 nan 8.210 nan 0.000 0.425 149 Y N 0.395 120.692 120.300 -0.006 0.000 2.458 149 Y HA 0.202 4.870 4.550 0.195 0.000 0.254 149 Y C 0.464 176.396 175.900 0.054 0.000 1.120 149 Y CA -0.638 57.474 58.100 0.022 0.000 1.282 149 Y CB -0.009 38.455 38.460 0.007 0.000 1.109 149 Y HN -0.116 nan 8.280 nan 0.000 0.526 150 K N 0.264 120.753 120.400 0.149 0.000 3.730 150 K HA -0.197 4.242 4.320 0.199 0.000 0.276 150 K C -2.927 173.779 176.600 0.176 0.000 0.904 150 K CA -0.082 56.291 56.287 0.143 0.000 0.741 150 K CB -1.252 31.346 32.500 0.164 0.000 1.542 150 K HN 0.221 nan 8.250 nan 0.000 0.446 151 P HA -0.036 nan 4.420 nan 0.000 0.272 151 P C 0.723 177.988 177.300 -0.058 0.000 1.223 151 P CA -0.590 62.524 63.100 0.023 0.000 0.784 151 P CB 0.674 32.326 31.700 -0.080 0.000 0.923 152 L N 1.932 123.026 121.223 -0.215 0.000 1.994 152 L HA -0.062 4.397 4.340 0.199 0.000 0.208 152 L C 1.444 178.352 176.870 0.063 0.000 1.071 152 L CA 1.897 56.494 54.840 -0.405 0.000 0.745 152 L CB -1.169 40.580 42.059 -0.517 0.000 0.892 152 L HN 0.373 nan 8.230 nan 0.000 0.431 153 W N -0.063 121.215 121.300 -0.036 0.000 2.825 153 W HA -0.006 4.770 4.660 0.194 0.000 0.243 153 W C 1.885 178.528 176.519 0.206 0.000 1.293 153 W CA 0.731 58.158 57.345 0.137 0.000 1.403 153 W CB -1.320 28.230 29.460 0.149 0.000 1.134 153 W HN 0.387 nan 8.180 nan 0.000 0.666 154 N N -1.726 117.133 118.700 0.264 0.000 2.322 154 N HA -0.050 4.809 4.740 0.199 0.000 0.181 154 N C 1.579 177.146 175.510 0.095 0.000 1.088 154 N CA 1.411 54.539 53.050 0.130 0.000 0.885 154 N CB 0.195 38.651 38.487 -0.052 0.000 1.013 154 N HN 0.002 nan 8.380 nan 0.000 0.472 155 T N -4.346 110.255 114.554 0.079 0.000 2.958 155 T HA 0.262 4.731 4.350 0.199 0.000 0.256 155 T C 1.126 175.863 174.700 0.061 0.000 0.983 155 T CA -0.055 62.082 62.100 0.062 0.000 0.924 155 T CB 0.267 69.173 68.868 0.064 0.000 1.136 155 T HN -0.104 nan 8.240 nan 0.000 0.506 156 V N 0.270 120.214 119.914 0.048 0.000 3.229 156 V HA 0.398 4.638 4.120 0.199 0.000 0.239 156 V C 0.176 176.332 176.094 0.103 0.000 1.390 156 V CA -0.067 62.257 62.300 0.040 0.000 1.231 156 V CB 1.461 33.249 31.823 -0.059 0.000 1.025 156 V HN 0.321 nan 8.190 nan 0.000 0.461 157 V N 2.265 122.281 119.914 0.170 0.000 2.315 157 V HA 0.468 4.707 4.120 0.199 0.000 0.265 157 V C -1.035 175.210 176.094 0.252 0.000 1.019 157 V CA -0.657 61.783 62.300 0.234 0.000 0.824 157 V CB 0.804 32.823 31.823 0.326 0.000 1.072 157 V HN 0.273 nan 8.190 nan 0.000 0.448 158 D N 2.126 122.653 120.400 0.212 0.000 2.348 158 D HA 0.675 5.435 4.640 0.199 0.000 0.249 158 D C 1.233 177.645 176.300 0.186 0.000 1.110 158 D CA 1.085 55.202 54.000 0.194 0.000 0.967 158 D CB 1.863 42.759 40.800 0.161 0.000 1.139 158 D HN 0.602 nan 8.370 nan 0.000 0.466 159 G N -0.195 108.681 108.800 0.128 0.000 2.316 159 G HA2 -0.295 3.785 3.960 0.199 0.000 0.203 159 G HA3 -0.295 3.785 3.960 0.199 0.000 0.203 159 G C 0.953 175.794 174.900 -0.098 0.000 0.999 159 G CA 0.068 45.228 45.100 0.101 0.000 0.649 159 G HN 0.414 nan 8.290 nan 0.000 0.489 160 F N 2.660 122.258 119.950 -0.588 0.000 2.154 160 F HA 0.040 4.686 4.527 0.198 0.000 0.301 160 F C 2.401 177.851 175.800 -0.584 0.000 1.087 160 F CA 2.861 60.176 58.000 -1.142 0.000 1.274 160 F CB -0.519 37.578 39.000 -1.504 0.000 1.009 160 F HN 0.223 nan 8.300 nan 0.000 0.485 161 G N -0.333 108.289 108.800 -0.296 0.000 2.470 161 G HA2 -0.250 3.830 3.960 0.199 0.000 0.220 161 G HA3 -0.250 3.830 3.960 0.199 0.000 0.220 161 G C 0.511 175.295 174.900 -0.194 0.000 1.121 161 G CA 0.264 45.279 45.100 -0.141 0.000 0.766 161 G HN 0.428 nan 8.290 nan 0.000 0.553 162 N N 0.088 118.711 118.700 -0.128 0.000 2.492 162 N HA 0.231 5.090 4.740 0.199 0.000 0.262 162 N C -0.048 175.378 175.510 -0.141 0.000 1.202 162 N CA -0.128 52.857 53.050 -0.108 0.000 0.926 162 N CB 0.504 39.018 38.487 0.046 0.000 1.078 162 N HN 0.438 nan 8.380 nan 0.000 0.454 163 H N -0.006 118.946 119.070 -0.197 0.000 2.581 163 H HA 0.095 4.774 4.556 0.204 0.000 0.369 163 H C 0.363 175.273 175.328 -0.696 0.000 1.351 163 H CA -0.659 55.209 56.048 -0.302 0.000 1.434 163 H CB 0.610 30.232 29.762 -0.234 0.000 1.558 163 H HN 0.435 nan 8.280 nan 0.000 0.608 164 T N 2.920 116.987 114.554 -0.811 0.000 2.867 164 T HA -0.086 4.384 4.350 0.199 0.000 0.290 164 T C -1.499 172.743 174.700 -0.763 0.000 1.025 164 T CA -0.784 60.520 62.100 -1.326 0.000 1.146 164 T CB 0.218 68.692 68.868 -0.656 0.000 1.024 164 T HN 0.531 nan 8.240 nan 0.000 0.519 165 P HA 0.144 nan 4.420 nan 0.000 0.220 165 P C 0.966 178.152 177.300 -0.191 0.000 1.152 165 P CA 1.239 64.136 63.100 -0.339 0.000 0.812 165 P CB -0.144 31.427 31.700 -0.215 0.000 0.792 166 G N -1.158 107.546 108.800 -0.160 0.000 2.710 166 G HA2 -0.005 4.075 3.960 0.199 0.000 0.668 166 G HA3 -0.005 4.075 3.960 0.199 0.000 0.668 166 G C 0.779 175.698 174.900 0.033 0.000 1.320 166 G CA -0.363 44.700 45.100 -0.061 0.000 0.860 166 G HN 0.222 nan 8.290 nan 0.000 0.538 167 A N -0.571 122.282 122.820 0.055 0.000 2.119 167 A HA 0.393 4.833 4.320 0.199 0.000 0.217 167 A C 2.592 180.299 177.584 0.205 0.000 1.153 167 A CA 2.254 54.370 52.037 0.131 0.000 0.692 167 A CB -0.558 18.489 19.000 0.078 0.000 0.799 167 A HN 2.304 nan 8.150 nan 0.000 0.458 168 G N -0.773 108.091 108.800 0.107 0.000 2.744 168 G HA2 0.032 4.111 3.960 0.199 0.000 0.211 168 G HA3 0.032 4.111 3.960 0.199 0.000 0.211 168 G C 1.172 176.075 174.900 0.006 0.000 1.143 168 G CA 0.124 45.274 45.100 0.084 0.000 0.788 168 G HN 0.551 nan 8.290 nan 0.000 0.534 169 R N 0.003 120.503 120.500 0.001 0.000 2.659 169 R HA 0.177 4.636 4.340 0.199 0.000 0.418 169 R C 1.292 177.534 176.300 -0.096 0.000 1.076 169 R CA -0.421 55.617 56.100 -0.104 0.000 1.093 169 R CB -0.236 30.024 30.300 -0.066 0.000 1.400 169 R HN 0.398 nan 8.270 nan 0.000 0.583 170 F N -0.024 119.942 119.950 0.026 0.000 2.287 170 F HA -0.067 4.580 4.527 0.201 0.000 0.301 170 F C 1.647 177.480 175.800 0.056 0.000 1.069 170 F CA 1.119 59.147 58.000 0.047 0.000 1.372 170 F CB -0.152 38.871 39.000 0.038 0.000 1.056 170 F HN -0.048 nan 8.300 nan 0.000 0.523 171 A N 0.597 123.022 122.820 -0.660 0.000 2.275 171 A HA 0.128 4.567 4.320 0.199 0.000 0.212 171 A C 1.177 178.670 177.584 -0.151 0.000 1.201 171 A CA -0.105 51.688 52.037 -0.406 0.000 0.843 171 A CB -0.718 17.871 19.000 -0.685 0.000 0.873 171 A HN 0.658 nan 8.150 nan 0.000 0.492 172 Q N -0.366 119.377 119.800 -0.095 0.000 2.382 172 Q HA 0.618 5.077 4.340 0.199 0.000 0.229 172 Q C 0.114 176.151 176.000 0.060 0.000 1.006 172 Q CA -0.236 55.557 55.803 -0.015 0.000 0.916 172 Q CB 0.682 29.419 28.738 -0.002 0.000 1.235 172 Q HN 0.239 nan 8.270 nan 0.000 0.512 173 A N 1.647 124.512 122.820 0.074 0.000 2.425 173 A HA 0.165 4.605 4.320 0.199 0.000 0.249 173 A C 0.045 177.727 177.584 0.164 0.000 1.084 173 A CA -0.380 51.731 52.037 0.124 0.000 0.781 173 A CB 0.258 19.324 19.000 0.111 0.000 1.019 173 A HN 0.792 nan 8.150 nan 0.000 0.490 174 K N 1.826 122.338 120.400 0.187 0.000 2.440 174 K HA 0.155 4.595 4.320 0.199 0.000 0.270 174 K C 0.511 177.187 176.600 0.127 0.000 0.980 174 K CA 0.461 56.832 56.287 0.140 0.000 0.953 174 K CB 0.305 32.823 32.500 0.030 0.000 0.925 174 K HN 0.846 nan 8.250 nan 0.000 0.497 175 S N 2.173 117.952 115.700 0.133 0.000 2.632 175 S HA 0.070 4.659 4.470 0.199 0.000 0.271 175 S C 0.467 175.140 174.600 0.122 0.000 1.260 175 S CA -0.520 57.774 58.200 0.156 0.000 1.010 175 S CB 1.299 64.623 63.200 0.206 0.000 0.965 175 S HN 0.668 nan 8.310 nan 0.000 0.534 176 D N 0.658 121.149 120.400 0.151 0.000 2.172 176 D HA -0.135 4.624 4.640 0.199 0.000 0.196 176 D C 1.200 177.564 176.300 0.108 0.000 0.999 176 D CA 1.505 55.588 54.000 0.139 0.000 0.856 176 D CB -0.328 40.585 40.800 0.189 0.000 0.934 176 D HN 0.841 nan 8.370 nan 0.000 0.453 177 W N 1.690 122.967 121.300 -0.039 0.000 2.381 177 W HA -0.102 4.682 4.660 0.206 0.000 0.301 177 W C 1.683 178.132 176.519 -0.116 0.000 1.205 177 W CA 1.087 58.371 57.345 -0.101 0.000 1.285 177 W CB 0.080 29.431 29.460 -0.181 0.000 1.133 177 W HN -0.144 nan 8.180 nan 0.000 0.521 178 D N 0.029 120.537 120.400 0.179 0.000 2.219 178 D HA -0.194 4.565 4.640 0.199 0.000 0.205 178 D C 2.297 178.453 176.300 -0.239 0.000 0.970 178 D CA 1.822 55.794 54.000 -0.047 0.000 0.851 178 D CB -0.570 40.188 40.800 -0.070 0.000 0.943 178 D HN 0.325 nan 8.370 nan 0.000 0.488 179 V N 1.390 121.172 119.914 -0.221 0.000 2.323 179 V HA -0.149 4.090 4.120 0.199 0.000 0.244 179 V C 2.236 178.146 176.094 -0.307 0.000 1.041 179 V CA 1.216 63.350 62.300 -0.277 0.000 1.025 179 V CB -0.533 31.131 31.823 -0.267 0.000 0.656 179 V HN 0.244 nan 8.190 nan 0.000 0.451 180 I N -1.592 118.739 120.570 -0.399 0.000 2.876 180 I HA 0.098 4.387 4.170 0.199 0.000 0.264 180 I C 1.169 176.727 176.117 -0.932 0.000 1.204 180 I CA 1.026 61.985 61.300 -0.567 0.000 1.485 180 I CB -0.461 37.225 38.000 -0.524 0.000 1.103 180 I HN 0.339 nan 8.210 nan 0.000 0.446 181 H N 3.269 121.916 119.070 -0.703 0.000 2.355 181 H HA 0.436 5.111 4.556 0.198 0.000 0.232 181 H C -2.450 172.479 175.328 -0.666 0.000 1.422 181 H CA -2.153 53.373 56.048 -0.871 0.000 1.261 181 H CB -0.367 28.477 29.762 -1.529 0.000 1.595 181 H HN 0.269 nan 8.280 nan 0.000 0.529 182 P HA 0.063 nan 4.420 nan 0.000 0.266 182 P C 1.081 178.276 177.300 -0.175 0.000 1.193 182 P CA 1.028 63.986 63.100 -0.237 0.000 0.770 182 P CB 1.481 33.069 31.700 -0.185 0.000 0.836 183 G N 2.127 110.840 108.800 -0.144 0.000 3.505 183 G HA2 -0.115 3.964 3.960 0.199 0.000 0.210 183 G HA3 -0.115 3.964 3.960 0.199 0.000 0.210 183 G C 0.049 174.887 174.900 -0.104 0.000 1.047 183 G CA -0.566 44.477 45.100 -0.094 0.000 0.884 183 G HN 0.486 nan 8.290 nan 0.000 0.434 184 R N 1.489 121.888 120.500 -0.169 0.000 2.401 184 R HA 0.396 4.855 4.340 0.199 0.000 0.299 184 R C 1.046 177.146 176.300 -0.333 0.000 1.064 184 R CA 0.096 56.007 56.100 -0.315 0.000 1.000 184 R CB 0.875 30.770 30.300 -0.676 0.000 0.973 184 R HN 0.414 nan 8.270 nan 0.000 0.438 185 E N 3.257 123.360 120.200 -0.163 0.000 2.153 185 E HA -0.200 4.270 4.350 0.199 0.000 0.194 185 E C 1.449 178.049 176.600 -0.000 0.000 0.988 185 E CA 1.284 57.651 56.400 -0.054 0.000 0.811 185 E CB 0.053 29.767 29.700 0.023 0.000 0.746 185 E HN 0.754 nan 8.360 nan 0.000 0.466 186 W N 0.129 121.448 121.300 0.032 0.000 2.467 186 W HA 0.111 4.891 4.660 0.200 0.000 0.275 186 W C 1.765 178.313 176.519 0.048 0.000 1.239 186 W CA 0.616 57.983 57.345 0.037 0.000 1.266 186 W CB -0.442 29.036 29.460 0.030 0.000 1.112 186 W HN -0.038 nan 8.180 nan 0.000 0.576 187 A N 1.603 124.207 122.820 -0.360 0.000 1.972 187 A HA -0.231 4.209 4.320 0.199 0.000 0.219 187 A C 1.845 179.422 177.584 -0.011 0.000 1.169 187 A CA 2.074 53.962 52.037 -0.249 0.000 0.635 187 A CB -0.763 17.958 19.000 -0.464 0.000 0.810 187 A HN 0.226 nan 8.150 nan 0.000 0.446 188 E N 0.066 120.256 120.200 -0.017 0.000 2.265 188 E HA -0.072 4.398 4.350 0.199 0.000 0.196 188 E C 1.660 178.316 176.600 0.094 0.000 0.996 188 E CA 1.026 57.442 56.400 0.027 0.000 0.832 188 E CB -0.128 29.578 29.700 0.009 0.000 0.756 188 E HN 0.632 nan 8.360 nan 0.000 0.491 189 K N -0.995 119.495 120.400 0.151 0.000 2.444 189 K HA 0.130 4.569 4.320 0.199 0.000 0.193 189 K C -0.208 176.524 176.600 0.220 0.000 1.024 189 K CA -0.095 56.297 56.287 0.175 0.000 1.077 189 K CB 0.304 32.917 32.500 0.189 0.000 0.833 189 K HN 0.051 nan 8.250 nan 0.000 0.517 190 C N 1.971 121.406 119.300 0.225 0.000 2.373 190 C HA 0.111 4.690 4.460 0.199 0.000 0.354 190 C C 1.633 176.738 174.990 0.191 0.000 1.249 190 C CA -0.480 58.672 59.018 0.223 0.000 1.784 190 C CB 0.121 28.005 27.740 0.240 0.000 2.408 190 C HN 0.458 nan 8.230 nan 0.000 0.542 191 T N -0.235 114.432 114.554 0.189 0.000 3.085 191 T HA 0.244 4.714 4.350 0.199 0.000 0.264 191 T C 0.795 175.565 174.700 0.115 0.000 1.019 191 T CA 0.100 62.299 62.100 0.166 0.000 0.910 191 T CB 0.115 69.107 68.868 0.207 0.000 1.059 191 T HN 0.743 nan 8.240 nan 0.000 0.542 192 G N 1.175 110.032 108.800 0.096 0.000 2.634 192 G HA2 0.457 4.537 3.960 0.199 0.000 0.255 192 G HA3 0.457 4.537 3.960 0.199 0.000 0.255 192 G C -0.228 174.692 174.900 0.033 0.000 1.205 192 G CA -0.608 44.523 45.100 0.052 0.000 0.884 192 G HN 0.347 nan 8.290 nan 0.000 0.549 193 V N 2.506 122.406 119.914 -0.024 0.000 2.409 193 V HA 0.136 4.375 4.120 0.199 0.000 0.270 193 V C 0.612 176.667 176.094 -0.065 0.000 1.019 193 V CA -0.154 62.081 62.300 -0.107 0.000 1.066 193 V CB -1.167 30.600 31.823 -0.093 0.000 1.021 193 V HN 0.878 nan 8.190 nan 0.000 0.476 194 H N 2.214 121.287 119.070 0.006 0.000 2.500 194 H HA 0.665 5.340 4.556 0.198 0.000 0.351 194 H C 0.326 175.648 175.328 -0.010 0.000 1.281 194 H CA -0.961 55.093 56.048 0.010 0.000 1.368 194 H CB 0.438 30.216 29.762 0.027 0.000 1.616 194 H HN 0.427 nan 8.280 nan 0.000 0.591 195 S N 0.755 116.605 115.700 0.249 0.000 2.593 195 S HA 0.045 4.635 4.470 0.199 0.000 0.269 195 S C -0.159 174.580 174.600 0.232 0.000 1.334 195 S CA -0.817 57.465 58.200 0.136 0.000 1.015 195 S CB 0.219 63.511 63.200 0.154 0.000 0.912 195 S HN 0.562 nan 8.310 nan 0.000 0.541 196 E N 2.495 122.771 120.200 0.128 0.000 2.376 196 E HA 0.079 4.548 4.350 0.199 0.000 0.266 196 E C -1.659 175.098 176.600 0.261 0.000 1.009 196 E CA -1.805 54.705 56.400 0.182 0.000 0.902 196 E CB 0.039 29.832 29.700 0.155 0.000 0.972 196 E HN 0.278 nan 8.360 nan 0.000 0.439 197 P HA -0.203 nan 4.420 nan 0.000 0.214 197 P C 1.462 178.873 177.300 0.185 0.000 1.163 197 P CA 1.192 64.382 63.100 0.150 0.000 0.883 197 P CB -0.159 31.598 31.700 0.095 0.000 0.788 198 Y N -0.425 119.941 120.300 0.110 0.000 2.096 198 Y HA -0.321 4.349 4.550 0.199 0.000 0.278 198 Y C 2.299 178.292 175.900 0.156 0.000 1.192 198 Y CA 1.859 60.025 58.100 0.110 0.000 1.143 198 Y CB -1.161 37.362 38.460 0.106 0.000 0.963 198 Y HN -0.141 nan 8.280 nan 0.000 0.505 199 F N 0.062 120.162 119.950 0.251 0.000 2.051 199 F HA -0.226 4.419 4.527 0.197 0.000 0.296 199 F C 2.093 177.926 175.800 0.056 0.000 1.122 199 F CA 2.136 60.240 58.000 0.173 0.000 1.201 199 F CB -0.575 38.535 39.000 0.184 0.000 0.978 199 F HN 0.044 nan 8.300 nan 0.000 0.472 200 I N 0.654 121.364 120.570 0.233 0.000 2.163 200 I HA -0.320 3.970 4.170 0.199 0.000 0.243 200 I C 2.273 178.372 176.117 -0.030 0.000 1.085 200 I CA 1.919 63.269 61.300 0.083 0.000 1.347 200 I CB -0.665 37.424 38.000 0.149 0.000 1.044 200 I HN 0.231 nan 8.210 nan 0.000 0.408 201 E N 0.304 120.484 120.200 -0.034 0.000 2.153 201 E HA -0.210 4.259 4.350 0.199 0.000 0.194 201 E C 2.078 178.579 176.600 -0.166 0.000 0.988 201 E CA 0.846 57.196 56.400 -0.084 0.000 0.811 201 E CB -0.033 29.606 29.700 -0.102 0.000 0.746 201 E HN 0.423 nan 8.360 nan 0.000 0.466 202 E N 0.554 120.582 120.200 -0.287 0.000 2.152 202 E HA -0.119 4.351 4.350 0.199 0.000 0.192 202 E C 2.004 178.497 176.600 -0.179 0.000 0.983 202 E CA 0.680 56.916 56.400 -0.274 0.000 0.818 202 E CB -0.029 29.485 29.700 -0.310 0.000 0.758 202 E HN 0.199 nan 8.360 nan 0.000 0.467 203 R N 0.319 120.684 120.500 -0.225 0.000 2.075 203 R HA 0.006 4.465 4.340 0.199 0.000 0.232 203 R C 2.560 178.839 176.300 -0.036 0.000 1.126 203 R CA 0.836 56.836 56.100 -0.168 0.000 0.963 203 R CB -0.260 29.882 30.300 -0.264 0.000 0.858 203 R HN 0.149 nan 8.270 nan 0.000 0.435 204 I N 0.985 121.563 120.570 0.013 0.000 2.118 204 I HA -0.371 3.918 4.170 0.199 0.000 0.241 204 I C 2.114 178.343 176.117 0.185 0.000 1.070 204 I CA 1.617 62.991 61.300 0.124 0.000 1.327 204 I CB -0.307 37.833 38.000 0.233 0.000 1.034 204 I HN 0.133 nan 8.210 nan 0.000 0.405 205 K N 0.212 120.691 120.400 0.132 0.000 2.103 205 K HA -0.264 4.175 4.320 0.199 0.000 0.207 205 K C 2.194 178.859 176.600 0.109 0.000 1.048 205 K CA 1.486 57.859 56.287 0.144 0.000 0.930 205 K CB -0.170 32.350 32.500 0.034 0.000 0.716 205 K HN 0.307 nan 8.250 nan 0.000 0.444 206 Q N -0.594 119.230 119.800 0.040 0.000 2.119 206 Q HA -0.195 4.264 4.340 0.199 0.000 0.201 206 Q C 1.813 177.818 176.000 0.008 0.000 0.972 206 Q CA 1.255 57.065 55.803 0.013 0.000 0.847 206 Q CB -0.115 28.611 28.738 -0.020 0.000 0.903 206 Q HN 0.356 nan 8.270 nan 0.000 0.433 207 Y N -0.151 120.058 120.300 -0.151 0.000 2.151 207 Y HA -0.241 4.428 4.550 0.198 0.000 0.284 207 Y C 0.737 176.429 175.900 -0.347 0.000 1.166 207 Y CA 1.577 59.498 58.100 -0.299 0.000 1.163 207 Y CB -0.102 38.065 38.460 -0.490 0.000 0.974 207 Y HN 0.127 nan 8.280 nan 0.000 0.511 208 F N 0.791 120.753 119.950 0.021 0.000 2.696 208 F HA 0.295 4.943 4.527 0.201 0.000 0.296 208 F C 1.818 177.568 175.800 -0.083 0.000 1.181 208 F CA 0.438 58.393 58.000 -0.076 0.000 1.411 208 F CB -1.048 37.944 39.000 -0.013 0.000 1.014 208 F HN 0.244 nan 8.300 nan 0.000 0.512 209 S N -0.273 115.430 115.700 0.005 0.000 3.123 209 S HA -0.360 4.230 4.470 0.199 0.000 0.330 209 S C 1.497 176.116 174.600 0.031 0.000 1.248 209 S CA 1.632 59.830 58.200 -0.004 0.000 1.000 209 S CB -2.197 60.986 63.200 -0.027 0.000 1.049 209 S HN 0.553 nan 8.310 nan 0.000 0.658 210 K N -0.659 119.784 120.400 0.073 0.000 2.577 210 K HA 0.806 5.245 4.320 0.199 0.000 0.210 210 K C 0.720 177.341 176.600 0.034 0.000 1.048 210 K CA 1.280 57.599 56.287 0.054 0.000 1.188 210 K CB -1.007 31.532 32.500 0.066 0.000 0.910 210 K HN 1.724 nan 8.250 nan 0.000 0.483 211 S N 0.000 115.714 115.700 0.023 0.000 2.498 211 S HA 0.000 4.589 4.470 0.199 0.000 0.327 211 S CA 0.000 58.204 58.200 0.007 0.000 1.107 211 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517