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 2zcy_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.513 177.584 -0.119 0.000 1.274 6 A CA 0.000 51.996 52.037 -0.067 0.000 0.836 6 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 7 G N -1.246 107.386 108.800 -0.281 0.000 3.327 7 G HA2 0.341 4.301 3.960 -0.000 0.000 0.240 7 G HA3 0.341 4.301 3.960 -0.000 0.000 0.240 7 G C 0.446 175.103 174.900 -0.404 0.000 1.222 7 G CA 0.564 45.484 45.100 -0.299 0.000 0.871 7 G HN 0.371 nan 8.290 nan 0.000 0.525 8 Y N 0.691 120.883 120.300 -0.180 0.000 2.457 8 Y HA 0.079 4.629 4.550 -0.000 0.000 0.263 8 Y C 1.768 177.603 175.900 -0.108 0.000 1.164 8 Y CA -0.894 57.054 58.100 -0.252 0.000 1.274 8 Y CB 0.485 38.883 38.460 -0.103 0.000 1.097 8 Y HN 0.372 nan 8.280 nan 0.000 0.523 9 D N -0.486 119.968 120.400 0.090 0.000 2.338 9 D HA -0.068 4.572 4.640 -0.000 0.000 0.239 9 D C 1.110 177.519 176.300 0.180 0.000 1.095 9 D CA 0.392 54.471 54.000 0.132 0.000 0.888 9 D CB 0.015 40.898 40.800 0.139 0.000 0.899 9 D HN 0.297 nan 8.370 nan 0.000 0.525 10 R N -0.972 119.607 120.500 0.132 0.000 2.509 10 R HA 0.193 4.533 4.340 -0.000 0.000 0.297 10 R C 0.812 177.360 176.300 0.414 0.000 0.951 10 R CA -0.125 56.108 56.100 0.222 0.000 1.103 10 R CB 0.361 30.726 30.300 0.109 0.000 1.283 10 R HN 0.402 nan 8.270 nan 0.000 0.534 11 H N -0.228 118.953 119.070 0.184 0.000 2.855 11 H HA 0.238 4.794 4.556 -0.000 0.000 0.259 11 H C 0.730 176.109 175.328 0.085 0.000 0.972 11 H CA -0.048 56.090 56.048 0.150 0.000 1.213 11 H CB 1.057 30.921 29.762 0.170 0.000 1.451 11 H HN 0.057 nan 8.280 nan 0.000 0.484 12 I N -1.190 119.494 120.570 0.190 0.000 3.042 12 I HA 0.438 4.608 4.170 -0.000 0.000 0.310 12 I C 0.605 176.751 176.117 0.048 0.000 1.117 12 I CA -1.099 60.258 61.300 0.094 0.000 1.003 12 I CB 2.177 40.218 38.000 0.069 0.000 1.228 12 I HN -0.122 nan 8.210 nan 0.000 0.443 13 T N -0.649 113.909 114.554 0.006 0.000 3.768 13 T HA 0.347 4.697 4.350 -0.000 0.000 0.372 13 T C 0.669 175.291 174.700 -0.130 0.000 1.243 13 T CA 0.845 62.910 62.100 -0.059 0.000 0.944 13 T CB 0.193 69.028 68.868 -0.055 0.000 1.883 13 T HN 0.967 nan 8.240 nan 0.000 0.541 14 E N -0.378 119.839 120.200 0.029 0.000 3.966 14 E HA -0.231 4.119 4.350 -0.000 0.000 0.204 14 E C -0.805 175.813 176.600 0.030 0.000 1.215 14 E CA 1.966 58.377 56.400 0.018 0.000 2.203 14 E CB -0.987 28.715 29.700 0.003 0.000 1.837 14 E HN 0.558 nan 8.360 nan 0.000 0.327 15 F N -1.557 118.402 119.950 0.015 0.000 2.641 15 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 15 F C 0.822 176.628 175.800 0.010 0.000 1.105 15 F CA 0.098 58.094 58.000 -0.007 0.000 0.964 15 F CB 1.705 40.700 39.000 -0.007 0.000 1.294 15 F HN 0.184 nan 8.300 nan 0.000 0.442 16 S N 0.842 116.674 115.700 0.221 0.000 2.541 16 S HA 0.146 4.616 4.470 -0.000 0.000 0.219 16 S C 1.300 175.976 174.600 0.127 0.000 1.025 16 S CA 0.230 58.529 58.200 0.166 0.000 0.917 16 S CB -0.072 63.220 63.200 0.154 0.000 0.859 16 S HN 0.622 nan 8.310 nan 0.000 0.584 17 K N 2.228 122.605 120.400 -0.039 0.000 2.365 17 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 17 K C 0.970 177.567 176.600 -0.004 0.000 1.042 17 K CA 0.637 56.915 56.287 -0.015 0.000 0.987 17 K CB -0.131 32.360 32.500 -0.014 0.000 0.779 17 K HN 0.610 nan 8.250 nan 0.000 0.484 18 S N 1.310 117.014 115.700 0.006 0.000 3.319 18 S HA -0.213 4.257 4.470 -0.000 0.000 0.183 18 S C 1.070 175.681 174.600 0.019 0.000 0.374 18 S CA 0.438 58.616 58.200 -0.038 0.000 1.366 18 S CB -2.265 60.837 63.200 -0.164 0.000 0.664 18 S HN 0.522 nan 8.310 nan 0.000 0.243 19 G N 0.431 109.232 108.800 0.002 0.000 2.485 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.320 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.320 19 G C 0.262 175.251 174.900 0.149 0.000 0.882 19 G CA 1.071 46.174 45.100 0.005 0.000 0.878 19 G HN 0.836 nan 8.290 nan 0.000 0.509 20 R N -1.626 118.905 120.500 0.052 0.000 2.828 20 R HA 0.739 5.079 4.340 -0.000 0.000 0.264 20 R C -0.075 176.094 176.300 -0.218 0.000 1.022 20 R CA -1.017 55.003 56.100 -0.134 0.000 1.021 20 R CB 1.276 31.333 30.300 -0.404 0.000 1.163 20 R HN 0.116 nan 8.270 nan 0.000 0.494 21 L N 2.823 123.872 121.223 -0.289 0.000 2.408 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 21 L C 0.022 176.706 176.870 -0.310 0.000 1.053 21 L CA -0.429 54.252 54.840 -0.265 0.000 0.922 21 L CB 0.658 42.601 42.059 -0.193 0.000 1.261 21 L HN 0.691 nan 8.230 nan 0.000 0.458 22 Y N 0.244 120.418 120.300 -0.210 0.000 2.151 22 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 22 Y C 2.492 177.971 175.900 -0.701 0.000 1.166 22 Y CA 1.358 59.145 58.100 -0.521 0.000 1.163 22 Y CB -0.082 38.054 38.460 -0.540 0.000 0.974 22 Y HN 0.555 nan 8.280 nan 0.000 0.511 23 Q N -0.306 119.370 119.800 -0.207 0.000 2.181 23 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 23 Q C 2.454 178.454 176.000 -0.002 0.000 0.980 23 Q CA 1.382 57.140 55.803 -0.074 0.000 0.862 23 Q CB -0.618 28.134 28.738 0.024 0.000 0.905 23 Q HN 0.421 nan 8.270 nan 0.000 0.429 24 V N 0.695 120.604 119.914 -0.007 0.000 2.488 24 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 24 V C 2.010 178.266 176.094 0.269 0.000 1.046 24 V CA 1.439 63.806 62.300 0.112 0.000 1.053 24 V CB -0.360 31.526 31.823 0.106 0.000 0.679 24 V HN 0.344 nan 8.190 nan 0.000 0.458 25 E N -0.517 119.763 120.200 0.134 0.000 2.072 25 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 25 E C 2.206 179.056 176.600 0.418 0.000 0.985 25 E CA 1.362 57.899 56.400 0.228 0.000 0.801 25 E CB -0.175 29.578 29.700 0.089 0.000 0.750 25 E HN 0.619 nan 8.360 nan 0.000 0.452 26 Y N 0.489 120.919 120.300 0.217 0.000 2.352 26 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 26 Y C 2.294 178.282 175.900 0.146 0.000 1.136 26 Y CA 0.428 58.627 58.100 0.165 0.000 1.227 26 Y CB -1.092 37.450 38.460 0.136 0.000 0.991 26 Y HN 0.035 nan 8.280 nan 0.000 0.545 27 A N -0.168 122.825 122.820 0.289 0.000 1.877 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 27 A C 2.084 179.740 177.584 0.120 0.000 1.186 27 A CA 1.302 53.424 52.037 0.141 0.000 0.620 27 A CB -1.326 17.702 19.000 0.046 0.000 0.822 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 F N 0.039 120.053 119.950 0.106 0.000 2.126 28 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 28 F C 2.333 178.182 175.800 0.082 0.000 1.096 28 F CA 1.978 60.030 58.000 0.086 0.000 1.255 28 F CB -0.145 38.903 39.000 0.080 0.000 0.997 28 F HN 0.056 nan 8.300 nan 0.000 0.479 29 K N 0.428 121.010 120.400 0.304 0.000 2.063 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 29 K C 2.168 178.839 176.600 0.118 0.000 1.048 29 K CA 1.319 57.717 56.287 0.185 0.000 0.928 29 K CB -0.932 31.663 32.500 0.159 0.000 0.713 29 K HN 0.186 nan 8.250 nan 0.000 0.442 30 A N 0.129 123.013 122.820 0.106 0.000 2.019 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 30 A C 2.106 179.716 177.584 0.044 0.000 1.164 30 A CA 2.304 54.377 52.037 0.061 0.000 0.644 30 A CB -1.256 17.775 19.000 0.052 0.000 0.805 30 A HN 0.557 nan 8.150 nan 0.000 0.449 31 T N -2.020 112.561 114.554 0.046 0.000 2.897 31 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 31 T C 1.316 176.027 174.700 0.017 0.000 1.084 31 T CA 1.581 63.694 62.100 0.022 0.000 1.123 31 T CB -0.484 68.393 68.868 0.016 0.000 0.865 31 T HN 0.404 nan 8.240 nan 0.000 0.496 32 N N 0.952 119.672 118.700 0.034 0.000 2.353 32 N HA 0.078 4.818 4.740 -0.000 0.000 0.185 32 N C 1.230 176.738 175.510 -0.003 0.000 1.098 32 N CA 0.099 53.157 53.050 0.013 0.000 0.872 32 N CB -0.295 38.211 38.487 0.031 0.000 0.970 32 N HN 0.575 nan 8.380 nan 0.000 0.467 33 Q N 0.887 120.690 119.800 0.005 0.000 2.590 33 Q HA -0.067 4.273 4.340 -0.000 0.000 0.194 33 Q C -0.378 175.614 176.000 -0.013 0.000 0.877 33 Q CA 0.663 56.468 55.803 0.004 0.000 1.091 33 Q CB -0.821 27.928 28.738 0.018 0.000 1.085 33 Q HN 0.333 nan 8.270 nan 0.000 0.602 34 N N -0.639 118.021 118.700 -0.067 0.000 3.596 34 N HA 0.019 4.759 4.740 -0.000 0.000 0.135 34 N C -1.634 173.839 175.510 -0.061 0.000 0.982 34 N CA -0.230 52.793 53.050 -0.044 0.000 2.806 34 N CB 0.289 38.764 38.487 -0.021 0.000 1.378 34 N HN -0.029 nan 8.380 nan 0.000 0.776 35 I N 1.044 121.553 120.570 -0.103 0.000 2.582 35 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 35 I C -0.411 175.652 176.117 -0.091 0.000 1.066 35 I CA -0.549 60.680 61.300 -0.117 0.000 1.053 35 I CB 1.710 39.567 38.000 -0.239 0.000 1.241 35 I HN 0.154 nan 8.210 nan 0.000 0.421 36 N N 3.121 121.788 118.700 -0.056 0.000 2.459 36 N HA 0.682 5.422 4.740 -0.000 0.000 0.288 36 N C -0.624 174.852 175.510 -0.056 0.000 1.186 36 N CA -0.330 52.697 53.050 -0.039 0.000 0.917 36 N CB 2.437 40.925 38.487 0.001 0.000 1.219 36 N HN 0.687 nan 8.380 nan 0.000 0.525 37 S N -0.404 115.268 115.700 -0.048 0.000 2.550 37 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 37 S C -1.278 173.296 174.600 -0.043 0.000 1.145 37 S CA -0.873 57.295 58.200 -0.053 0.000 0.852 37 S CB 1.474 64.640 63.200 -0.056 0.000 1.119 37 S HN 0.476 nan 8.310 nan 0.000 0.465 38 L N -1.010 120.191 121.223 -0.037 0.000 2.465 38 L HA 1.090 5.430 4.340 -0.000 0.000 0.257 38 L C -0.837 176.020 176.870 -0.022 0.000 0.988 38 L CA -0.955 53.867 54.840 -0.030 0.000 0.827 38 L CB 1.365 43.424 42.059 -0.001 0.000 1.397 38 L HN 1.233 nan 8.230 nan 0.000 0.410 39 A N 1.769 124.571 122.820 -0.030 0.000 2.414 39 A HA 0.953 5.273 4.320 -0.000 0.000 0.306 39 A C -0.741 176.841 177.584 -0.003 0.000 1.054 39 A CA -0.118 51.910 52.037 -0.014 0.000 0.724 39 A CB 1.806 20.786 19.000 -0.032 0.000 1.267 39 A HN 1.874 nan 8.150 nan 0.000 0.418 40 V N -0.639 119.281 119.914 0.011 0.000 3.040 40 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 40 V C -0.594 175.486 176.094 -0.023 0.000 1.115 40 V CA -1.214 61.079 62.300 -0.012 0.000 0.998 40 V CB 1.884 33.700 31.823 -0.013 0.000 1.042 40 V HN 0.874 nan 8.190 nan 0.000 0.433 41 R N 1.459 121.929 120.500 -0.051 0.000 2.295 41 R HA 0.666 5.006 4.340 -0.000 0.000 0.324 41 R C 0.434 176.697 176.300 -0.062 0.000 0.968 41 R CA -0.091 55.989 56.100 -0.032 0.000 0.837 41 R CB 1.923 32.214 30.300 -0.016 0.000 1.133 41 R HN 1.124 nan 8.270 nan 0.000 0.450 42 G N 1.008 109.794 108.800 -0.024 0.000 2.508 42 G HA2 0.010 3.970 3.960 -0.000 0.000 0.278 42 G HA3 0.010 3.970 3.960 -0.000 0.000 0.278 42 G C 0.446 175.343 174.900 -0.005 0.000 1.389 42 G CA -0.407 44.680 45.100 -0.022 0.000 1.050 42 G HN 0.539 nan 8.290 nan 0.000 0.522 43 K N -0.830 119.576 120.400 0.010 0.000 2.148 43 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 43 K C 0.230 176.851 176.600 0.035 0.000 1.050 43 K CA 1.693 57.990 56.287 0.017 0.000 0.942 43 K CB 0.157 32.670 32.500 0.021 0.000 0.724 43 K HN 0.581 nan 8.250 nan 0.000 0.446 44 D N -0.910 119.523 120.400 0.054 0.000 3.279 44 D HA 0.072 4.712 4.640 -0.000 0.000 0.336 44 D C -0.624 175.728 176.300 0.086 0.000 1.512 44 D CA -0.641 53.398 54.000 0.066 0.000 0.754 44 D CB -0.993 39.849 40.800 0.069 0.000 1.278 44 D HN 0.198 nan 8.370 nan 0.000 0.553 45 C N -1.718 117.629 119.300 0.080 0.000 3.321 45 C HA 0.951 5.411 4.460 -0.000 0.000 0.329 45 C C -0.889 174.134 174.990 0.054 0.000 1.394 45 C CA -0.444 58.622 59.018 0.081 0.000 1.291 45 C CB 1.602 29.426 27.740 0.140 0.000 1.606 45 C HN 0.182 nan 8.230 nan 0.000 0.463 46 T N 1.265 115.840 114.554 0.034 0.000 2.916 46 T HA 0.696 5.046 4.350 -0.000 0.000 0.298 46 T C -0.942 173.762 174.700 0.006 0.000 1.031 46 T CA -0.376 61.744 62.100 0.032 0.000 0.993 46 T CB 1.663 70.565 68.868 0.058 0.000 1.045 46 T HN 0.901 nan 8.240 nan 0.000 0.454 47 V N 3.158 123.081 119.914 0.015 0.000 2.656 47 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 47 V C -0.385 175.718 176.094 0.015 0.000 1.051 47 V CA -0.924 61.376 62.300 -0.000 0.000 0.893 47 V CB 1.901 33.749 31.823 0.042 0.000 0.999 47 V HN 0.825 nan 8.190 nan 0.000 0.426 48 V N 2.687 122.604 119.914 0.006 0.000 2.531 48 V HA 0.773 4.893 4.120 -0.000 0.000 0.301 48 V C -0.887 175.199 176.094 -0.014 0.000 1.034 48 V CA -0.629 61.676 62.300 0.009 0.000 0.865 48 V CB 1.517 33.360 31.823 0.034 0.000 0.995 48 V HN 0.588 nan 8.190 nan 0.000 0.424 49 I N 3.768 124.323 120.570 -0.025 0.000 2.493 49 I HA 0.818 4.988 4.170 -0.000 0.000 0.298 49 I C 0.220 176.293 176.117 -0.074 0.000 0.998 49 I CA 0.190 61.455 61.300 -0.057 0.000 1.137 49 I CB 2.066 40.028 38.000 -0.063 0.000 1.310 49 I HN 0.932 nan 8.210 nan 0.000 0.445 50 S N 4.312 119.951 115.700 -0.101 0.000 2.536 50 S HA 0.496 4.966 4.470 -0.000 0.000 0.271 50 S C -1.024 173.489 174.600 -0.145 0.000 1.134 50 S CA -0.729 57.411 58.200 -0.100 0.000 0.897 50 S CB 1.059 64.227 63.200 -0.054 0.000 1.094 50 S HN 0.559 nan 8.310 nan 0.000 0.473 51 Q N 2.012 121.724 119.800 -0.147 0.000 2.454 51 Q HA 0.313 4.653 4.340 -0.000 0.000 0.247 51 Q C -0.575 175.373 176.000 -0.087 0.000 1.028 51 Q CA 0.142 55.855 55.803 -0.149 0.000 0.910 51 Q CB 0.666 29.363 28.738 -0.068 0.000 1.276 51 Q HN 0.499 nan 8.270 nan 0.000 0.489 52 K N 1.564 121.931 120.400 -0.054 0.000 2.541 52 K HA 0.294 4.614 4.320 -0.000 0.000 0.250 52 K C -1.528 175.085 176.600 0.021 0.000 0.950 52 K CA -0.456 55.830 56.287 -0.002 0.000 0.805 52 K CB 0.919 33.418 32.500 -0.003 0.000 1.166 52 K HN 0.345 nan 8.250 nan 0.000 0.430 53 K N 3.563 123.984 120.400 0.035 0.000 2.575 53 K HA 0.285 4.605 4.320 -0.000 0.000 0.236 53 K C -1.100 175.528 176.600 0.046 0.000 0.976 53 K CA -0.721 55.590 56.287 0.039 0.000 0.985 53 K CB 1.983 34.501 32.500 0.030 0.000 1.198 53 K HN 0.196 nan 8.250 nan 0.000 0.464 54 V N 4.521 124.460 119.914 0.041 0.000 2.225 54 V HA 0.128 4.248 4.120 -0.000 0.000 0.264 54 V C -1.072 175.040 176.094 0.029 0.000 1.067 54 V CA -1.012 61.310 62.300 0.037 0.000 0.903 54 V CB 0.494 32.336 31.823 0.032 0.000 1.136 54 V HN 0.694 nan 8.190 nan 0.000 0.456 55 P HA -0.013 nan 4.420 nan 0.000 0.222 55 P C 0.332 177.643 177.300 0.019 0.000 1.153 55 P CA 0.479 63.592 63.100 0.023 0.000 0.798 55 P CB 0.572 32.285 31.700 0.022 0.000 0.796 56 D N 0.825 121.237 120.400 0.019 0.000 2.390 56 D HA 0.028 4.668 4.640 -0.000 0.000 0.249 56 D C 1.071 177.379 176.300 0.013 0.000 1.144 56 D CA 0.044 54.053 54.000 0.015 0.000 0.880 56 D CB 1.140 41.949 40.800 0.016 0.000 1.182 56 D HN -0.008 nan 8.370 nan 0.000 0.451 57 K N 2.900 123.307 120.400 0.011 0.000 2.305 57 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 57 K C 1.658 178.262 176.600 0.007 0.000 1.047 57 K CA 0.413 56.705 56.287 0.009 0.000 0.976 57 K CB 0.332 32.837 32.500 0.008 0.000 0.765 57 K HN 0.444 nan 8.250 nan 0.000 0.474 58 L N 1.223 122.450 121.223 0.007 0.000 2.552 58 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 58 L C 0.863 177.735 176.870 0.005 0.000 1.146 58 L CA 0.092 54.935 54.840 0.005 0.000 0.858 58 L CB -0.166 41.896 42.059 0.005 0.000 0.969 58 L HN 0.076 nan 8.230 nan 0.000 0.451 59 L N 0.283 121.510 121.223 0.006 0.000 2.395 59 L HA 0.128 4.468 4.340 -0.000 0.000 0.269 59 L C 0.157 177.028 176.870 0.003 0.000 1.133 59 L CA -0.306 54.536 54.840 0.005 0.000 0.812 59 L CB 0.734 42.798 42.059 0.008 0.000 1.125 59 L HN -0.068 nan 8.230 nan 0.000 0.452 60 D N 3.965 124.364 120.400 -0.001 0.000 2.441 60 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 60 D C -1.683 174.613 176.300 -0.006 0.000 1.156 60 D CA -2.099 51.899 54.000 -0.004 0.000 0.896 60 D CB 1.403 42.200 40.800 -0.006 0.000 1.028 60 D HN 0.159 nan 8.370 nan 0.000 0.509 61 P HA -0.202 nan 4.420 nan 0.000 0.218 61 P C 1.282 178.575 177.300 -0.012 0.000 1.150 61 P CA 1.652 64.750 63.100 -0.002 0.000 0.841 61 P CB 0.025 31.727 31.700 0.003 0.000 0.784 62 T N -4.661 109.885 114.554 -0.014 0.000 2.962 62 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 62 T C 1.521 176.200 174.700 -0.036 0.000 1.088 62 T CA 1.652 63.739 62.100 -0.022 0.000 1.127 62 T CB -1.502 67.357 68.868 -0.016 0.000 0.883 62 T HN 0.236 nan 8.240 nan 0.000 0.493 63 T N -0.583 113.950 114.554 -0.035 0.000 3.144 63 T HA 0.377 4.727 4.350 -0.000 0.000 0.249 63 T C 0.300 174.956 174.700 -0.074 0.000 1.089 63 T CA -0.494 61.577 62.100 -0.049 0.000 0.989 63 T CB -0.306 68.541 68.868 -0.034 0.000 0.992 63 T HN 0.209 nan 8.240 nan 0.000 0.540 64 V N 1.872 121.746 119.914 -0.068 0.000 2.347 64 V HA 0.729 4.849 4.120 -0.000 0.000 0.280 64 V C -0.134 175.893 176.094 -0.112 0.000 1.021 64 V CA -0.388 61.862 62.300 -0.082 0.000 0.847 64 V CB 0.939 32.752 31.823 -0.016 0.000 0.990 64 V HN 0.512 nan 8.190 nan 0.000 0.444 65 S N 3.656 119.213 115.700 -0.239 0.000 2.558 65 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 65 S C -1.158 173.133 174.600 -0.514 0.000 1.143 65 S CA -0.389 57.654 58.200 -0.261 0.000 0.865 65 S CB 1.240 64.266 63.200 -0.289 0.000 1.102 65 S HN 0.513 nan 8.310 nan 0.000 0.454 66 Y N 2.317 122.468 120.300 -0.249 0.000 2.660 66 Y HA 0.535 5.085 4.550 -0.000 0.000 0.254 66 Y C 0.136 175.902 175.900 -0.222 0.000 1.176 66 Y CA -0.214 57.790 58.100 -0.161 0.000 1.195 66 Y CB 0.590 39.047 38.460 -0.006 0.000 1.190 66 Y HN 0.438 nan 8.280 nan 0.000 0.535 67 I N 0.581 120.922 120.570 -0.381 0.000 2.441 67 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 67 I C -1.041 174.773 176.117 -0.506 0.000 0.994 67 I CA -0.657 60.520 61.300 -0.205 0.000 1.144 67 I CB 1.598 39.576 38.000 -0.036 0.000 1.314 67 I HN -0.124 nan 8.210 nan 0.000 0.445 68 F N 3.483 123.449 119.950 0.026 0.000 2.576 68 F HA 0.408 4.935 4.527 -0.000 0.000 0.313 68 F C -0.309 175.486 175.800 -0.008 0.000 1.078 68 F CA -0.749 57.259 58.000 0.013 0.000 0.921 68 F CB 1.636 40.617 39.000 -0.032 0.000 1.232 68 F HN 0.260 nan 8.300 nan 0.000 0.459 69 C N 4.169 123.612 119.300 0.239 0.000 2.223 69 C HA 0.341 4.801 4.460 -0.000 0.000 0.324 69 C C 1.687 176.729 174.990 0.087 0.000 1.196 69 C CA -0.606 58.506 59.018 0.156 0.000 1.628 69 C CB -0.850 27.053 27.740 0.271 0.000 2.229 69 C HN 0.638 nan 8.230 nan 0.000 0.486 70 I N 2.263 122.830 120.570 -0.005 0.000 2.406 70 I HA 0.001 4.171 4.170 -0.000 0.000 0.249 70 I C 1.438 177.560 176.117 0.009 0.000 1.122 70 I CA 1.265 62.572 61.300 0.011 0.000 1.431 70 I CB -0.986 37.017 38.000 0.005 0.000 1.087 70 I HN 0.772 nan 8.210 nan 0.000 0.424 71 S N -0.873 114.831 115.700 0.007 0.000 2.643 71 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 71 S C 0.542 175.183 174.600 0.069 0.000 1.166 71 S CA -0.756 57.462 58.200 0.029 0.000 0.815 71 S CB 2.183 65.382 63.200 -0.001 0.000 1.139 71 S HN -0.006 nan 8.310 nan 0.000 0.472 72 R N 0.856 121.404 120.500 0.080 0.000 2.133 72 R HA -0.118 4.222 4.340 -0.000 0.000 0.247 72 R C 1.941 178.324 176.300 0.139 0.000 1.151 72 R CA 3.108 59.275 56.100 0.111 0.000 0.971 72 R CB -1.221 29.132 30.300 0.088 0.000 0.866 72 R HN 0.919 nan 8.270 nan 0.000 0.447 73 T N -3.037 111.574 114.554 0.094 0.000 3.000 73 T HA 0.330 4.680 4.350 -0.000 0.000 0.248 73 T C 0.747 175.474 174.700 0.045 0.000 1.034 73 T CA -0.327 61.831 62.100 0.097 0.000 1.060 73 T CB 0.247 69.154 68.868 0.065 0.000 0.983 73 T HN -0.037 nan 8.240 nan 0.000 0.482 74 I N 2.661 123.206 120.570 -0.042 0.000 2.353 74 I HA 0.593 4.763 4.170 -0.000 0.000 0.293 74 I C 0.685 176.536 176.117 -0.443 0.000 0.992 74 I CA -0.540 60.671 61.300 -0.149 0.000 1.268 74 I CB 0.846 38.787 38.000 -0.099 0.000 1.387 74 I HN 0.308 nan 8.210 nan 0.000 0.478 75 G N 6.349 114.669 108.800 -0.799 0.000 2.448 75 G HA2 0.701 4.661 3.960 -0.000 0.000 0.324 75 G HA3 0.701 4.661 3.960 -0.000 0.000 0.324 75 G C -1.072 173.489 174.900 -0.565 0.000 1.203 75 G CA -0.622 43.522 45.100 -1.593 0.000 0.954 75 G HN 0.547 nan 8.290 nan 0.000 0.480 76 M N 2.869 122.272 119.600 -0.330 0.000 2.267 76 M HA 0.586 5.066 4.480 -0.000 0.000 0.289 76 M C -1.722 174.564 176.300 -0.022 0.000 1.043 76 M CA -0.881 54.290 55.300 -0.215 0.000 0.928 76 M CB 2.219 34.673 32.600 -0.244 0.000 1.613 76 M HN 0.455 nan 8.290 nan 0.000 0.450 77 V N 6.095 125.961 119.914 -0.081 0.000 2.513 77 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 77 V C -1.262 174.834 176.094 0.004 0.000 1.035 77 V CA -0.350 61.971 62.300 0.036 0.000 0.889 77 V CB 2.054 33.882 31.823 0.008 0.000 0.988 77 V HN 0.736 nan 8.190 nan 0.000 0.440 78 V N 5.757 125.762 119.914 0.152 0.000 2.513 78 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 78 V C -0.340 175.815 176.094 0.102 0.000 1.035 78 V CA -0.753 61.619 62.300 0.119 0.000 0.889 78 V CB 2.024 33.983 31.823 0.227 0.000 0.988 78 V HN 0.961 nan 8.190 nan 0.000 0.440 79 N N 2.716 121.425 118.700 0.015 0.000 2.511 79 N HA 0.751 5.491 4.740 -0.000 0.000 0.249 79 N C 0.005 175.508 175.510 -0.012 0.000 0.971 79 N CA 0.291 53.319 53.050 -0.038 0.000 0.938 79 N CB 1.666 40.128 38.487 -0.042 0.000 1.131 79 N HN 1.153 nan 8.380 nan 0.000 0.505 80 G N 1.951 110.746 108.800 -0.008 0.000 2.356 80 G HA2 0.054 4.014 3.960 -0.000 0.000 0.300 80 G HA3 0.054 4.014 3.960 -0.000 0.000 0.300 80 G C -3.215 171.767 174.900 0.136 0.000 1.331 80 G CA -1.044 44.078 45.100 0.036 0.000 0.905 80 G HN 0.195 nan 8.290 nan 0.000 0.587 81 P HA 0.182 nan 4.420 nan 0.000 0.264 81 P C 1.099 178.523 177.300 0.207 0.000 1.183 81 P CA -0.309 62.886 63.100 0.158 0.000 0.763 81 P CB 0.713 32.459 31.700 0.078 0.000 0.807 82 I N 7.160 127.864 120.570 0.223 0.000 2.208 82 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 82 I C -0.805 175.334 176.117 0.037 0.000 1.097 82 I CA 1.698 63.045 61.300 0.079 0.000 1.363 82 I CB -1.263 36.693 38.000 -0.073 0.000 1.051 82 I HN 0.446 nan 8.210 nan 0.000 0.413 83 P HA -0.157 nan 4.420 nan 0.000 0.215 83 P C 0.986 178.274 177.300 -0.019 0.000 1.153 83 P CA 1.718 64.817 63.100 -0.001 0.000 0.853 83 P CB -0.106 31.593 31.700 -0.003 0.000 0.788 84 D N -0.112 120.282 120.400 -0.009 0.000 2.149 84 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 84 D C 2.226 178.497 176.300 -0.049 0.000 0.972 84 D CA 1.331 55.311 54.000 -0.033 0.000 0.835 84 D CB -0.797 39.990 40.800 -0.022 0.000 0.966 84 D HN 0.077 nan 8.370 nan 0.000 0.476 85 A N 0.895 123.706 122.820 -0.014 0.000 1.883 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 85 A C 2.157 179.587 177.584 -0.258 0.000 1.186 85 A CA 1.458 53.461 52.037 -0.056 0.000 0.624 85 A CB -0.449 18.632 19.000 0.136 0.000 0.822 85 A HN 0.129 nan 8.150 nan 0.000 0.444 86 R N -0.789 119.618 120.500 -0.154 0.000 2.092 86 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 86 R C 2.213 178.404 176.300 -0.181 0.000 1.119 86 R CA 1.400 57.385 56.100 -0.192 0.000 0.970 86 R CB -0.464 29.819 30.300 -0.029 0.000 0.864 86 R HN 0.821 nan 8.270 nan 0.000 0.440 87 N N 0.647 119.273 118.700 -0.124 0.000 2.084 87 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 87 N C 1.774 177.216 175.510 -0.113 0.000 1.030 87 N CA 1.389 54.380 53.050 -0.100 0.000 0.849 87 N CB -0.034 38.402 38.487 -0.085 0.000 1.012 87 N HN 0.202 nan 8.380 nan 0.000 0.423 88 A N 0.499 123.237 122.820 -0.137 0.000 1.898 88 A HA 0.061 4.380 4.320 -0.000 0.000 0.216 88 A C 2.391 179.872 177.584 -0.172 0.000 1.181 88 A CA 1.633 53.600 52.037 -0.117 0.000 0.620 88 A CB -1.237 17.698 19.000 -0.108 0.000 0.819 88 A HN 0.515 nan 8.150 nan 0.000 0.442 89 A N -0.285 122.314 122.820 -0.368 0.000 1.865 89 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 89 A C 2.141 179.605 177.584 -0.201 0.000 1.191 89 A CA 1.835 53.607 52.037 -0.441 0.000 0.623 89 A CB -0.787 17.595 19.000 -1.029 0.000 0.826 89 A HN 0.748 nan 8.150 nan 0.000 0.444 90 L N -0.230 120.894 121.223 -0.165 0.000 2.013 90 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 90 L C 2.405 179.241 176.870 -0.056 0.000 1.073 90 L CA 2.714 57.505 54.840 -0.081 0.000 0.753 90 L CB -0.746 41.275 42.059 -0.064 0.000 0.890 90 L HN 0.417 nan 8.230 nan 0.000 0.432 91 R N 0.206 120.673 120.500 -0.055 0.000 2.083 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 91 R C 2.173 178.453 176.300 -0.033 0.000 1.137 91 R CA 1.927 58.009 56.100 -0.031 0.000 0.951 91 R CB -1.185 29.107 30.300 -0.013 0.000 0.851 91 R HN 0.505 nan 8.270 nan 0.000 0.434 92 A N 0.644 123.445 122.820 -0.033 0.000 1.940 92 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 92 A C 2.054 179.613 177.584 -0.042 0.000 1.176 92 A CA 1.879 53.894 52.037 -0.036 0.000 0.631 92 A CB -0.453 18.574 19.000 0.046 0.000 0.814 92 A HN 0.428 nan 8.150 nan 0.000 0.446 93 K N -0.409 119.973 120.400 -0.029 0.000 2.057 93 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 93 K C 2.334 178.925 176.600 -0.016 0.000 1.049 93 K CA 1.160 57.437 56.287 -0.017 0.000 0.931 93 K CB -0.324 32.173 32.500 -0.006 0.000 0.714 93 K HN 0.446 nan 8.250 nan 0.000 0.440 94 A N 1.631 124.440 122.820 -0.019 0.000 1.898 94 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 94 A C 1.933 179.514 177.584 -0.006 0.000 1.181 94 A CA 1.369 53.397 52.037 -0.015 0.000 0.620 94 A CB -0.269 18.720 19.000 -0.018 0.000 0.819 94 A HN 0.166 nan 8.150 nan 0.000 0.442 95 E N -0.003 120.188 120.200 -0.015 0.000 2.110 95 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 95 E C 2.277 178.886 176.600 0.014 0.000 0.988 95 E CA 1.221 57.618 56.400 -0.006 0.000 0.804 95 E CB -0.475 29.194 29.700 -0.052 0.000 0.745 95 E HN 0.594 nan 8.360 nan 0.000 0.458 96 A N 1.304 124.108 122.820 -0.027 0.000 1.897 96 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 96 A C 2.401 180.013 177.584 0.046 0.000 1.181 96 A CA 1.642 53.659 52.037 -0.033 0.000 0.620 96 A CB -0.424 18.534 19.000 -0.070 0.000 0.821 96 A HN 0.255 nan 8.150 nan 0.000 0.443 97 A N -0.350 122.493 122.820 0.038 0.000 1.873 97 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 97 A C 2.064 179.699 177.584 0.085 0.000 1.186 97 A CA 1.699 53.767 52.037 0.051 0.000 0.616 97 A CB -0.584 18.425 19.000 0.015 0.000 0.823 97 A HN 0.600 nan 8.150 nan 0.000 0.442 98 E N -1.190 119.052 120.200 0.069 0.000 2.085 98 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 98 E C 1.818 178.493 176.600 0.125 0.000 0.994 98 E CA 1.490 57.937 56.400 0.079 0.000 0.801 98 E CB -0.266 29.460 29.700 0.044 0.000 0.743 98 E HN 0.574 nan 8.360 nan 0.000 0.453 99 F N 1.768 121.718 119.950 0.000 0.000 2.095 99 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 99 F C 2.527 178.307 175.800 -0.033 0.000 1.104 99 F CA 1.999 60.015 58.000 0.026 0.000 1.232 99 F CB -0.291 38.703 39.000 -0.009 0.000 0.987 99 F HN -0.050 nan 8.300 nan 0.000 0.475 100 R N -0.311 120.362 120.500 0.289 0.000 2.091 100 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 100 R C 2.191 178.511 176.300 0.035 0.000 1.136 100 R CA 2.199 58.394 56.100 0.158 0.000 0.959 100 R CB -1.723 28.663 30.300 0.143 0.000 0.856 100 R HN 0.507 nan 8.270 nan 0.000 0.437 101 Y N 0.860 121.116 120.300 -0.073 0.000 2.181 101 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 101 Y C 1.607 177.377 175.900 -0.217 0.000 1.146 101 Y CA 2.070 60.102 58.100 -0.113 0.000 1.164 101 Y CB 0.015 38.418 38.460 -0.095 0.000 0.982 101 Y HN 0.064 nan 8.280 nan 0.000 0.515 102 K N -1.343 118.806 120.400 -0.420 0.000 2.044 102 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 102 K C 1.412 177.491 176.600 -0.868 0.000 1.049 102 K CA 1.537 57.364 56.287 -0.766 0.000 0.945 102 K CB -0.274 31.623 32.500 -1.005 0.000 0.724 102 K HN 0.306 nan 8.250 nan 0.000 0.440 103 Y N -0.328 119.700 120.300 -0.454 0.000 2.462 103 Y HA 0.205 4.755 4.550 -0.000 0.000 0.261 103 Y C 1.385 177.195 175.900 -0.149 0.000 1.146 103 Y CA 0.210 58.062 58.100 -0.412 0.000 1.283 103 Y CB 0.422 38.359 38.460 -0.871 0.000 1.090 103 Y HN 0.262 nan 8.280 nan 0.000 0.526 104 G N 0.070 108.829 108.800 -0.069 0.000 2.155 104 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 104 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 104 G C -0.179 174.859 174.900 0.231 0.000 0.983 104 G CA 0.664 45.800 45.100 0.060 0.000 0.676 104 G HN 0.575 nan 8.290 nan 0.000 0.528 105 Y N -1.886 118.500 120.300 0.144 0.000 2.597 105 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 105 Y C -0.621 175.448 175.900 0.281 0.000 1.097 105 Y CA -1.885 56.321 58.100 0.177 0.000 1.037 105 Y CB 0.667 39.221 38.460 0.157 0.000 1.305 105 Y HN -0.035 nan 8.280 nan 0.000 0.463 106 D N 3.058 123.613 120.400 0.259 0.000 2.458 106 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 106 D C -0.108 176.159 176.300 -0.055 0.000 1.146 106 D CA 0.364 54.428 54.000 0.108 0.000 0.877 106 D CB 0.926 41.785 40.800 0.098 0.000 1.176 106 D HN 0.816 nan 8.370 nan 0.000 0.461 107 M N 3.646 123.047 119.600 -0.331 0.000 2.269 107 M HA 0.128 4.608 4.480 -0.000 0.000 0.350 107 M C -2.334 173.662 176.300 -0.507 0.000 1.429 107 M CA -0.696 54.022 55.300 -0.970 0.000 1.063 107 M CB 0.605 32.545 32.600 -1.099 0.000 1.841 107 M HN 0.035 nan 8.290 nan 0.000 0.455 108 P HA 0.088 nan 4.420 nan 0.000 0.275 108 P C 0.147 177.256 177.300 -0.318 0.000 1.228 108 P CA -0.560 62.391 63.100 -0.249 0.000 0.786 108 P CB 0.813 32.416 31.700 -0.161 0.000 0.927 109 C N 2.609 121.780 119.300 -0.214 0.000 2.367 109 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 109 C C 2.325 177.066 174.990 -0.414 0.000 1.195 109 C CA 2.118 61.009 59.018 -0.211 0.000 1.756 109 C CB -1.598 26.151 27.740 0.014 0.000 2.046 109 C HN 0.736 nan 8.230 nan 0.000 0.453 110 D N 0.391 120.416 120.400 -0.625 0.000 2.149 110 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 110 D C 2.114 178.060 176.300 -0.590 0.000 0.990 110 D CA 1.833 55.226 54.000 -1.012 0.000 0.839 110 D CB -0.821 39.247 40.800 -1.220 0.000 0.948 110 D HN 0.463 nan 8.370 nan 0.000 0.460 111 V N 1.076 120.708 119.914 -0.469 0.000 2.307 111 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 111 V C 2.652 178.455 176.094 -0.486 0.000 1.045 111 V CA 1.343 63.395 62.300 -0.412 0.000 1.024 111 V CB -0.691 30.894 31.823 -0.397 0.000 0.651 111 V HN 0.157 nan 8.190 nan 0.000 0.449 112 L N 1.204 122.087 121.223 -0.566 0.000 2.042 112 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 112 L C 2.402 178.808 176.870 -0.773 0.000 1.076 112 L CA 2.415 56.878 54.840 -0.628 0.000 0.749 112 L CB -1.080 40.568 42.059 -0.686 0.000 0.893 112 L HN 0.212 nan 8.230 nan 0.000 0.432 113 A N -0.342 121.977 122.820 -0.836 0.000 1.877 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 113 A C 2.475 179.605 177.584 -0.755 0.000 1.186 113 A CA 1.999 53.608 52.037 -0.714 0.000 0.620 113 A CB -0.690 18.140 19.000 -0.283 0.000 0.822 113 A HN 0.547 nan 8.150 nan 0.000 0.443 114 K N -0.551 119.312 120.400 -0.895 0.000 2.032 114 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 114 K C 2.290 178.583 176.600 -0.511 0.000 1.048 114 K CA 1.850 57.576 56.287 -0.935 0.000 0.927 114 K CB -0.191 31.979 32.500 -0.550 0.000 0.712 114 K HN 0.308 nan 8.250 nan 0.000 0.441 115 R N 0.141 120.407 120.500 -0.389 0.000 2.105 115 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 115 R C 2.194 178.355 176.300 -0.232 0.000 1.135 115 R CA 1.688 57.636 56.100 -0.255 0.000 0.967 115 R CB -0.131 30.043 30.300 -0.210 0.000 0.861 115 R HN 0.245 nan 8.270 nan 0.000 0.442 116 M N -0.388 119.049 119.600 -0.271 0.000 2.200 116 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 116 M C 2.257 178.469 176.300 -0.147 0.000 1.066 116 M CA 1.551 56.755 55.300 -0.160 0.000 1.127 116 M CB -1.018 31.533 32.600 -0.081 0.000 1.379 116 M HN 0.328 nan 8.290 nan 0.000 0.420 117 A N 0.856 123.550 122.820 -0.210 0.000 1.902 117 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 117 A C 2.017 179.513 177.584 -0.146 0.000 1.181 117 A CA 1.989 53.939 52.037 -0.145 0.000 0.623 117 A CB -1.122 17.749 19.000 -0.214 0.000 0.818 117 A HN 0.618 nan 8.150 nan 0.000 0.443 118 N N -0.580 118.012 118.700 -0.181 0.000 2.084 118 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 118 N C 1.523 176.901 175.510 -0.220 0.000 1.030 118 N CA 1.118 54.076 53.050 -0.153 0.000 0.849 118 N CB -0.199 38.209 38.487 -0.131 0.000 1.012 118 N HN 0.261 nan 8.380 nan 0.000 0.423 119 L N 1.086 122.159 121.223 -0.249 0.000 2.042 119 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 119 L C 2.323 178.683 176.870 -0.849 0.000 1.076 119 L CA 1.549 56.157 54.840 -0.387 0.000 0.749 119 L CB -0.904 41.033 42.059 -0.204 0.000 0.893 119 L HN 0.055 nan 8.230 nan 0.000 0.432 120 S N -1.299 114.072 115.700 -0.548 0.000 2.382 120 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 120 S C 1.867 176.222 174.600 -0.409 0.000 1.027 120 S CA 0.905 58.801 58.200 -0.507 0.000 0.991 120 S CB -0.240 62.885 63.200 -0.125 0.000 0.823 120 S HN 0.479 nan 8.310 nan 0.000 0.469 121 Q N 1.121 120.766 119.800 -0.259 0.000 2.135 121 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 121 Q C 2.000 177.898 176.000 -0.170 0.000 0.981 121 Q CA 1.443 57.162 55.803 -0.139 0.000 0.856 121 Q CB -0.436 28.256 28.738 -0.076 0.000 0.902 121 Q HN 0.574 nan 8.270 nan 0.000 0.425 122 I N 0.209 120.608 120.570 -0.285 0.000 2.226 122 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 122 I C 1.816 177.898 176.117 -0.059 0.000 1.100 122 I CA 1.055 62.249 61.300 -0.177 0.000 1.374 122 I CB -0.465 37.430 38.000 -0.174 0.000 1.057 122 I HN 0.160 nan 8.210 nan 0.000 0.413 123 Y N 0.206 120.479 120.300 -0.044 0.000 2.483 123 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 123 Y C 2.754 178.619 175.900 -0.059 0.000 1.143 123 Y CA 0.680 58.738 58.100 -0.071 0.000 1.289 123 Y CB -1.897 36.513 38.460 -0.084 0.000 0.983 123 Y HN 0.106 nan 8.280 nan 0.000 0.556 124 T N -0.736 113.844 114.554 0.044 0.000 2.985 124 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 124 T C 1.850 176.519 174.700 -0.052 0.000 1.076 124 T CA 1.359 63.454 62.100 -0.009 0.000 1.135 124 T CB 0.041 68.895 68.868 -0.022 0.000 0.890 124 T HN 0.422 nan 8.240 nan 0.000 0.480 125 Q N -0.377 119.407 119.800 -0.026 0.000 2.402 125 Q HA 0.189 4.529 4.340 -0.000 0.000 0.231 125 Q C 0.405 176.413 176.000 0.015 0.000 0.888 125 Q CA -0.007 55.778 55.803 -0.030 0.000 0.938 125 Q CB 0.620 29.351 28.738 -0.011 0.000 1.086 125 Q HN 0.202 nan 8.270 nan 0.000 0.543 126 R N 0.016 120.552 120.500 0.060 0.000 2.254 126 R HA 0.341 4.681 4.340 -0.000 0.000 0.318 126 R C 0.390 176.756 176.300 0.109 0.000 1.031 126 R CA 0.289 56.460 56.100 0.118 0.000 0.905 126 R CB 1.381 31.798 30.300 0.194 0.000 1.050 126 R HN 0.184 nan 8.270 nan 0.000 0.456 127 A N 3.424 126.319 122.820 0.124 0.000 2.015 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 127 A C 1.642 179.305 177.584 0.131 0.000 1.163 127 A CA 1.093 53.191 52.037 0.102 0.000 0.646 127 A CB -0.430 18.621 19.000 0.086 0.000 0.806 127 A HN 0.903 nan 8.150 nan 0.000 0.448 128 Y N -2.652 117.652 120.300 0.007 0.000 2.511 128 Y HA 0.454 5.004 4.550 -0.000 0.000 0.279 128 Y C 0.472 176.360 175.900 -0.019 0.000 1.157 128 Y CA -0.433 57.663 58.100 -0.007 0.000 1.300 128 Y CB 0.104 38.559 38.460 -0.008 0.000 1.052 128 Y HN 0.049 nan 8.280 nan 0.000 0.529 129 M N 3.385 122.679 119.600 -0.510 0.000 2.238 129 M HA 0.322 4.802 4.480 -0.000 0.000 0.350 129 M C -0.337 175.810 176.300 -0.254 0.000 1.138 129 M CA -0.659 54.310 55.300 -0.552 0.000 1.040 129 M CB 1.668 34.009 32.600 -0.432 0.000 1.639 129 M HN 0.392 nan 8.290 nan 0.000 0.451 130 R N 2.929 123.260 120.500 -0.282 0.000 2.486 130 R HA 0.774 5.114 4.340 -0.000 0.000 0.286 130 R C -2.789 173.421 176.300 -0.150 0.000 0.999 130 R CA -1.454 54.556 56.100 -0.149 0.000 0.993 130 R CB 0.160 30.388 30.300 -0.120 0.000 1.084 130 R HN 0.248 nan 8.270 nan 0.000 0.487 131 P HA 0.060 nan 4.420 nan 0.000 0.272 131 P C -0.801 176.489 177.300 -0.017 0.000 1.240 131 P CA -0.355 62.789 63.100 0.073 0.000 0.791 131 P CB 0.521 32.262 31.700 0.069 0.000 0.978 132 L N 0.871 122.106 121.223 0.019 0.000 2.292 132 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 132 L C 1.377 178.224 176.870 -0.038 0.000 1.065 132 L CA -0.423 54.398 54.840 -0.030 0.000 0.806 132 L CB 0.873 42.926 42.059 -0.010 0.000 1.175 132 L HN 0.492 nan 8.230 nan 0.000 0.431 133 G N 3.680 112.460 108.800 -0.034 0.000 3.197 133 G HA2 0.402 4.362 3.960 -0.000 0.000 0.257 133 G HA3 0.402 4.362 3.960 -0.000 0.000 0.257 133 G C -0.222 174.653 174.900 -0.042 0.000 0.835 133 G CA -0.006 45.073 45.100 -0.036 0.000 2.001 133 G HN 0.412 nan 8.290 nan 0.000 0.625 134 V N -1.491 118.378 119.914 -0.075 0.000 3.120 134 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 134 V C -0.774 175.267 176.094 -0.090 0.000 1.238 134 V CA -1.513 60.754 62.300 -0.056 0.000 1.008 134 V CB 2.046 33.854 31.823 -0.024 0.000 1.064 134 V HN 0.124 nan 8.190 nan 0.000 0.434 135 I N 3.249 123.782 120.570 -0.062 0.000 2.389 135 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 135 I C -0.821 175.256 176.117 -0.067 0.000 0.999 135 I CA -0.561 60.709 61.300 -0.049 0.000 1.129 135 I CB 1.833 39.827 38.000 -0.011 0.000 1.288 135 I HN 0.499 nan 8.210 nan 0.000 0.444 136 L N 6.157 127.326 121.223 -0.089 0.000 2.282 136 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 136 L C -0.170 176.502 176.870 -0.330 0.000 1.033 136 L CA -0.364 54.307 54.840 -0.282 0.000 0.807 136 L CB 1.321 43.170 42.059 -0.349 0.000 1.209 136 L HN 0.504 nan 8.230 nan 0.000 0.423 137 T N 3.131 117.442 114.554 -0.405 0.000 2.788 137 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 137 T C -0.483 173.996 174.700 -0.368 0.000 1.009 137 T CA -0.267 61.684 62.100 -0.248 0.000 0.949 137 T CB 0.289 69.071 68.868 -0.144 0.000 0.946 137 T HN 0.099 nan 8.240 nan 0.000 0.453 138 F N 2.876 122.855 119.950 0.049 0.000 2.420 138 F HA 0.646 5.173 4.527 -0.000 0.000 0.342 138 F C 0.471 176.296 175.800 0.042 0.000 1.113 138 F CA -0.932 57.074 58.000 0.011 0.000 1.059 138 F CB 1.434 40.442 39.000 0.014 0.000 1.128 138 F HN 0.331 nan 8.300 nan 0.000 0.475 139 V N -0.016 119.976 119.914 0.130 0.000 3.078 139 V HA 0.988 5.108 4.120 -0.000 0.000 0.311 139 V C -0.630 175.506 176.094 0.070 0.000 1.138 139 V CA -0.704 61.661 62.300 0.108 0.000 1.007 139 V CB 1.502 33.375 31.823 0.082 0.000 1.045 139 V HN 0.973 nan 8.190 nan 0.000 0.432 140 S N 0.928 116.692 115.700 0.106 0.000 2.683 140 S HA 0.564 5.034 4.470 -0.000 0.000 0.264 140 S C -1.403 173.257 174.600 0.099 0.000 1.066 140 S CA -0.238 58.020 58.200 0.097 0.000 0.846 140 S CB 1.262 64.499 63.200 0.061 0.000 1.114 140 S HN 1.711 nan 8.310 nan 0.000 0.476 141 V N 1.978 121.946 119.914 0.090 0.000 2.235 141 V HA 0.393 4.513 4.120 -0.000 0.000 0.266 141 V C -0.085 176.053 176.094 0.074 0.000 1.055 141 V CA -0.344 62.005 62.300 0.082 0.000 0.844 141 V CB -0.103 31.767 31.823 0.080 0.000 1.097 141 V HN 0.941 nan 8.190 nan 0.000 0.453 142 D N 2.508 122.952 120.400 0.074 0.000 2.506 142 D HA -0.067 4.573 4.640 -0.000 0.000 0.234 142 D C 1.432 177.764 176.300 0.055 0.000 1.143 142 D CA 0.240 54.275 54.000 0.059 0.000 0.871 142 D CB 0.907 41.742 40.800 0.058 0.000 1.190 142 D HN 0.778 nan 8.370 nan 0.000 0.459 143 E N 3.757 123.988 120.200 0.051 0.000 2.482 143 E HA -0.093 4.257 4.350 -0.000 0.000 0.200 143 E C 1.430 178.049 176.600 0.030 0.000 1.147 143 E CA -0.008 56.418 56.400 0.044 0.000 0.912 143 E CB -0.485 29.244 29.700 0.048 0.000 0.938 143 E HN 0.600 nan 8.360 nan 0.000 0.519 144 L N 0.635 121.885 121.223 0.046 0.000 2.688 144 L HA -0.366 3.974 4.340 -0.000 0.000 0.219 144 L C 1.383 178.294 176.870 0.069 0.000 1.147 144 L CA 1.257 56.135 54.840 0.064 0.000 0.802 144 L CB -1.956 40.161 42.059 0.096 0.000 0.897 144 L HN 0.665 nan 8.230 nan 0.000 0.446 145 G N -1.324 107.514 108.800 0.063 0.000 2.642 145 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 145 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 145 G C -2.507 172.439 174.900 0.075 0.000 1.338 145 G CA -0.552 44.584 45.100 0.062 0.000 0.883 145 G HN 0.140 nan 8.290 nan 0.000 0.570 146 P HA 0.363 nan 4.420 nan 0.000 0.262 146 P C -0.377 176.974 177.300 0.085 0.000 1.182 146 P CA 0.700 63.842 63.100 0.069 0.000 0.761 146 P CB 0.813 32.541 31.700 0.047 0.000 0.795 147 S N 2.899 118.668 115.700 0.116 0.000 2.541 147 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 147 S C -0.506 174.185 174.600 0.151 0.000 1.112 147 S CA -0.542 57.758 58.200 0.167 0.000 0.925 147 S CB 1.028 64.432 63.200 0.340 0.000 1.067 147 S HN 0.233 nan 8.310 nan 0.000 0.479 148 I N 2.887 123.467 120.570 0.017 0.000 2.468 148 I HA 0.433 4.602 4.170 -0.000 0.000 0.285 148 I C -1.736 174.309 176.117 -0.120 0.000 1.039 148 I CA -0.549 60.770 61.300 0.032 0.000 1.074 148 I CB 1.422 39.429 38.000 0.011 0.000 1.228 148 I HN 0.588 nan 8.210 nan 0.000 0.436 149 Y N 4.915 125.376 120.300 0.267 0.000 2.386 149 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 149 Y C -0.265 175.864 175.900 0.381 0.000 1.002 149 Y CA -0.751 57.565 58.100 0.361 0.000 1.068 149 Y CB 2.365 41.016 38.460 0.317 0.000 1.203 149 Y HN 0.405 nan 8.280 nan 0.000 0.443 150 K N 1.752 122.464 120.400 0.520 0.000 2.316 150 K HA 0.739 5.059 4.320 -0.000 0.000 0.251 150 K C -0.969 175.885 176.600 0.423 0.000 0.934 150 K CA -0.587 55.912 56.287 0.354 0.000 0.802 150 K CB 1.614 34.202 32.500 0.147 0.000 1.171 150 K HN 0.739 nan 8.250 nan 0.000 0.426 151 T N -0.196 114.549 114.554 0.317 0.000 2.893 151 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 151 T C -0.849 173.967 174.700 0.194 0.000 1.028 151 T CA -0.836 61.443 62.100 0.299 0.000 0.995 151 T CB 1.508 70.529 68.868 0.256 0.000 1.051 151 T HN 0.642 nan 8.240 nan 0.000 0.470 152 D N 0.873 121.393 120.400 0.199 0.000 2.553 152 D HA 0.523 5.163 4.640 -0.000 0.000 0.249 152 D C -2.370 173.866 176.300 -0.107 0.000 1.062 152 D CA -2.369 51.634 54.000 0.005 0.000 1.085 152 D CB 0.403 41.283 40.800 0.134 0.000 1.350 152 D HN 0.238 nan 8.370 nan 0.000 0.575 153 P HA 0.086 nan 4.420 nan 0.000 0.231 153 P C 0.625 177.903 177.300 -0.038 0.000 1.158 153 P CA 1.036 63.988 63.100 -0.246 0.000 0.763 153 P CB 0.076 31.526 31.700 -0.416 0.000 0.805 154 A N -0.785 122.093 122.820 0.096 0.000 2.178 154 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 154 A C 1.707 179.394 177.584 0.172 0.000 1.157 154 A CA 0.772 52.946 52.037 0.228 0.000 0.780 154 A CB -0.989 18.248 19.000 0.396 0.000 0.828 154 A HN 0.230 nan 8.150 nan 0.000 0.476 155 G N -2.220 106.667 108.800 0.145 0.000 2.141 155 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 155 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 155 G C 0.001 175.034 174.900 0.222 0.000 0.982 155 G CA 0.345 45.510 45.100 0.108 0.000 0.662 155 G HN 0.914 nan 8.290 nan 0.000 0.527 156 Y N 0.701 121.109 120.300 0.181 0.000 2.354 156 Y HA 0.697 5.247 4.550 -0.000 0.000 0.322 156 Y C 0.046 176.152 175.900 0.343 0.000 1.253 156 Y CA -0.624 57.614 58.100 0.230 0.000 1.272 156 Y CB 0.953 39.529 38.460 0.194 0.000 1.255 156 Y HN 0.935 nan 8.280 nan 0.000 0.500 157 Y N 2.664 122.465 120.300 -0.833 0.000 2.662 157 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 157 Y C -2.305 173.243 175.900 -0.586 0.000 1.185 157 Y CA -1.360 56.486 58.100 -0.423 0.000 1.074 157 Y CB 0.505 38.927 38.460 -0.064 0.000 1.330 157 Y HN 0.780 nan 8.280 nan 0.000 0.458 158 V N 0.760 120.404 119.914 -0.451 0.000 3.307 158 V HA 0.835 4.955 4.120 -0.000 0.000 0.283 158 V C -0.637 175.291 176.094 -0.277 0.000 1.618 158 V CA -0.155 61.821 62.300 -0.541 0.000 1.052 158 V CB 1.917 33.404 31.823 -0.562 0.000 1.200 158 V HN 1.659 nan 8.190 nan 0.000 0.468 159 G N 1.386 109.919 108.800 -0.445 0.000 2.425 159 G HA2 0.660 4.620 3.960 -0.000 0.000 0.302 159 G HA3 0.660 4.620 3.960 -0.000 0.000 0.302 159 G C -1.797 172.773 174.900 -0.549 0.000 1.159 159 G CA -0.201 44.431 45.100 -0.779 0.000 0.865 159 G HN 0.666 nan 8.290 nan 0.000 0.515 160 Y N -0.780 119.317 120.300 -0.337 0.000 2.576 160 Y HA 0.379 4.929 4.550 -0.000 0.000 0.346 160 Y C 1.281 177.103 175.900 -0.129 0.000 1.018 160 Y CA -1.054 56.950 58.100 -0.159 0.000 1.050 160 Y CB 2.592 40.998 38.460 -0.089 0.000 1.280 160 Y HN 0.515 nan 8.280 nan 0.000 0.474 161 K N 1.258 121.717 120.400 0.098 0.000 2.116 161 K HA 0.417 4.737 4.320 -0.000 0.000 0.203 161 K C 0.113 176.739 176.600 0.043 0.000 1.052 161 K CA 1.141 57.453 56.287 0.041 0.000 0.952 161 K CB 0.267 32.790 32.500 0.038 0.000 0.729 161 K HN 0.596 nan 8.250 nan 0.000 0.446 162 A N 0.120 122.989 122.820 0.081 0.000 2.586 162 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 162 A C -1.123 176.466 177.584 0.008 0.000 1.086 162 A CA -0.543 51.513 52.037 0.031 0.000 0.665 162 A CB 2.010 21.024 19.000 0.023 0.000 1.279 162 A HN -0.058 nan 8.150 nan 0.000 0.423 163 T N -1.281 113.220 114.554 -0.090 0.000 2.786 163 T HA 0.757 5.107 4.350 -0.000 0.000 0.316 163 T C -1.466 173.149 174.700 -0.143 0.000 1.503 163 T CA 0.443 62.414 62.100 -0.216 0.000 1.019 163 T CB 1.380 69.836 68.868 -0.688 0.000 1.415 163 T HN 2.393 nan 8.240 nan 0.000 0.496 164 A N 1.519 124.265 122.820 -0.124 0.000 2.515 164 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 164 A C -0.788 176.759 177.584 -0.062 0.000 1.094 164 A CA -0.613 51.384 52.037 -0.067 0.000 0.718 164 A CB 2.072 21.061 19.000 -0.018 0.000 1.307 164 A HN 0.852 nan 8.150 nan 0.000 0.408 165 T N -0.284 114.245 114.554 -0.041 0.000 2.982 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.321 165 T C -0.086 174.605 174.700 -0.016 0.000 1.229 165 T CA 0.218 62.305 62.100 -0.022 0.000 1.044 165 T CB 1.689 70.537 68.868 -0.034 0.000 1.184 165 T HN 2.513 nan 8.240 nan 0.000 0.477 166 G N 2.613 111.414 108.800 0.003 0.000 2.334 166 G HA2 0.149 4.109 3.960 -0.000 0.000 0.315 166 G HA3 0.149 4.109 3.960 -0.000 0.000 0.315 166 G C -2.686 172.221 174.900 0.012 0.000 1.284 166 G CA -0.643 44.454 45.100 -0.004 0.000 0.985 166 G HN 0.498 nan 8.290 nan 0.000 0.504 167 P HA 0.018 nan 4.420 nan 0.000 0.218 167 P C 1.050 178.361 177.300 0.018 0.000 1.148 167 P CA 1.490 64.599 63.100 0.015 0.000 0.822 167 P CB 0.098 31.803 31.700 0.008 0.000 0.784 168 K N -0.349 120.062 120.400 0.018 0.000 2.699 168 K HA 0.098 4.418 4.320 -0.000 0.000 0.210 168 K C 1.484 178.099 176.600 0.024 0.000 1.076 168 K CA -0.188 56.112 56.287 0.022 0.000 1.109 168 K CB 0.162 32.677 32.500 0.025 0.000 0.862 168 K HN 0.112 nan 8.250 nan 0.000 0.470 169 Q N 1.722 121.535 119.800 0.022 0.000 2.133 169 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 169 Q C 1.793 177.809 176.000 0.026 0.000 0.991 169 Q CA 2.006 57.821 55.803 0.021 0.000 0.867 169 Q CB 0.213 28.966 28.738 0.025 0.000 0.911 169 Q HN 0.310 nan 8.270 nan 0.000 0.417 170 Q N 0.569 120.385 119.800 0.027 0.000 2.096 170 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 170 Q C 1.711 177.729 176.000 0.031 0.000 0.982 170 Q CA 2.307 58.127 55.803 0.028 0.000 0.850 170 Q CB -0.119 28.633 28.738 0.023 0.000 0.901 170 Q HN 0.449 nan 8.270 nan 0.000 0.422 171 E N -0.167 120.051 120.200 0.029 0.000 2.051 171 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 171 E C 1.888 178.513 176.600 0.042 0.000 0.991 171 E CA 1.512 57.931 56.400 0.032 0.000 0.799 171 E CB -0.285 29.431 29.700 0.027 0.000 0.748 171 E HN 0.390 nan 8.360 nan 0.000 0.449 172 I N 0.922 121.517 120.570 0.042 0.000 2.179 172 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 172 I C 2.031 178.179 176.117 0.052 0.000 1.088 172 I CA 1.464 62.793 61.300 0.049 0.000 1.357 172 I CB -1.694 36.328 38.000 0.038 0.000 1.051 172 I HN 0.130 nan 8.210 nan 0.000 0.409 173 T N 1.465 116.046 114.554 0.044 0.000 2.622 173 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 173 T C 1.974 176.711 174.700 0.062 0.000 1.047 173 T CA 2.757 64.888 62.100 0.051 0.000 1.159 173 T CB -0.704 68.194 68.868 0.049 0.000 0.863 173 T HN 0.569 nan 8.240 nan 0.000 0.422 174 T N 1.722 116.310 114.554 0.057 0.000 2.803 174 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 174 T C 1.895 176.641 174.700 0.076 0.000 1.052 174 T CA 1.346 63.482 62.100 0.059 0.000 1.136 174 T CB -0.554 68.341 68.868 0.047 0.000 0.864 174 T HN 0.318 nan 8.240 nan 0.000 0.467 175 N N 1.813 120.562 118.700 0.082 0.000 2.043 175 N HA -0.077 4.663 4.740 -0.000 0.000 0.193 175 N C 1.936 177.536 175.510 0.149 0.000 1.037 175 N CA 1.474 54.593 53.050 0.115 0.000 0.851 175 N CB -0.480 38.077 38.487 0.116 0.000 1.027 175 N HN 0.462 nan 8.380 nan 0.000 0.422 176 L N 1.010 122.301 121.223 0.114 0.000 2.046 176 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 176 L C 2.455 179.408 176.870 0.139 0.000 1.077 176 L CA 1.186 56.090 54.840 0.107 0.000 0.747 176 L CB -0.495 41.607 42.059 0.071 0.000 0.896 176 L HN 0.229 nan 8.230 nan 0.000 0.432 177 E N 0.248 120.513 120.200 0.109 0.000 2.097 177 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 177 E C 1.888 178.550 176.600 0.104 0.000 1.000 177 E CA 1.763 58.221 56.400 0.096 0.000 0.804 177 E CB -0.276 29.468 29.700 0.074 0.000 0.740 177 E HN 0.590 nan 8.360 nan 0.000 0.454 178 N N -0.135 118.633 118.700 0.113 0.000 2.058 178 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 178 N C 1.283 176.868 175.510 0.126 0.000 1.037 178 N CA 0.301 53.415 53.050 0.106 0.000 0.848 178 N CB -0.241 38.311 38.487 0.109 0.000 1.021 178 N HN 0.198 nan 8.380 nan 0.000 0.422 187 E N 2.222 122.108 120.200 -0.523 0.000 2.085 187 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 187 E C 1.999 178.545 176.600 -0.090 0.000 0.994 187 E CA 2.235 58.356 56.400 -0.465 0.000 0.801 187 E CB -0.090 29.201 29.700 -0.683 0.000 0.743 187 E HN -0.058 nan 8.360 nan 0.000 0.453 188 K N 0.083 120.443 120.400 -0.067 0.000 2.155 188 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 188 K C 2.077 178.745 176.600 0.113 0.000 1.052 188 K CA 0.582 56.885 56.287 0.026 0.000 0.948 188 K CB -0.323 32.185 32.500 0.013 0.000 0.728 188 K HN 0.090 nan 8.250 nan 0.000 0.448 189 V N 0.913 120.898 119.914 0.119 0.000 2.548 189 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 189 V C 2.404 178.622 176.094 0.207 0.000 1.055 189 V CA 1.028 63.409 62.300 0.134 0.000 1.065 189 V CB -0.282 31.600 31.823 0.098 0.000 0.681 189 V HN -0.065 nan 8.190 nan 0.000 0.462 190 V N 0.007 120.054 119.914 0.222 0.000 2.358 190 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 190 V C 2.401 178.602 176.094 0.178 0.000 1.047 190 V CA 2.031 64.458 62.300 0.212 0.000 1.035 190 V CB -0.610 31.379 31.823 0.277 0.000 0.658 190 V HN 0.592 nan 8.190 nan 0.000 0.452 191 E N -0.443 119.853 120.200 0.159 0.000 2.085 191 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 191 E C 2.019 178.721 176.600 0.169 0.000 0.994 191 E CA 1.705 58.184 56.400 0.130 0.000 0.801 191 E CB -0.284 29.473 29.700 0.095 0.000 0.743 191 E HN 0.623 nan 8.360 nan 0.000 0.453 192 F N 1.585 121.581 119.950 0.077 0.000 2.095 192 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 192 F C 2.144 178.029 175.800 0.142 0.000 1.104 192 F CA 1.527 59.598 58.000 0.118 0.000 1.232 192 F CB -0.523 38.505 39.000 0.048 0.000 0.987 192 F HN -0.037 nan 8.300 nan 0.000 0.475 193 A N 1.183 124.236 122.820 0.388 0.000 1.873 193 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 193 A C 2.362 179.995 177.584 0.082 0.000 1.193 193 A CA 2.298 54.474 52.037 0.232 0.000 0.629 193 A CB -1.372 17.742 19.000 0.190 0.000 0.826 193 A HN 0.528 nan 8.150 nan 0.000 0.447 194 I N -0.740 119.875 120.570 0.075 0.000 2.286 194 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 194 I C 2.592 178.748 176.117 0.065 0.000 1.115 194 I CA 1.644 62.979 61.300 0.058 0.000 1.392 194 I CB -0.801 37.235 38.000 0.060 0.000 1.065 194 I HN 0.279 nan 8.210 nan 0.000 0.418 195 T N -0.460 114.092 114.554 -0.003 0.000 2.622 195 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 195 T C 1.858 176.452 174.700 -0.177 0.000 1.047 195 T CA 1.399 63.441 62.100 -0.098 0.000 1.159 195 T CB -0.434 68.326 68.868 -0.179 0.000 0.863 195 T HN 0.390 nan 8.240 nan 0.000 0.422 196 H N 0.144 119.045 119.070 -0.282 0.000 2.456 196 H HA 0.015 4.571 4.556 -0.000 0.000 0.296 196 H C 2.290 177.568 175.328 -0.084 0.000 1.079 196 H CA 1.460 57.360 56.048 -0.246 0.000 1.322 196 H CB -0.219 29.286 29.762 -0.428 0.000 1.388 196 H HN 0.330 nan 8.280 nan 0.000 0.538 197 M N 0.632 120.282 119.600 0.084 0.000 2.132 197 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 197 M C 1.961 178.369 176.300 0.179 0.000 1.065 197 M CA 1.404 56.788 55.300 0.139 0.000 1.122 197 M CB -0.154 32.538 32.600 0.154 0.000 1.365 197 M HN 0.075 nan 8.290 nan 0.000 0.411 198 I N 0.348 121.014 120.570 0.160 0.000 2.202 198 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 198 I C 1.792 177.881 176.117 -0.045 0.000 1.091 198 I CA 1.282 62.603 61.300 0.035 0.000 1.368 198 I CB -0.854 37.143 38.000 -0.005 0.000 1.058 198 I HN 0.301 nan 8.210 nan 0.000 0.410 199 D N 1.409 121.766 120.400 -0.071 0.000 2.087 199 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 199 D C 2.240 178.517 176.300 -0.038 0.000 0.993 199 D CA 1.827 55.775 54.000 -0.087 0.000 0.828 199 D CB -0.400 40.306 40.800 -0.156 0.000 0.968 199 D HN 0.348 nan 8.370 nan 0.000 0.448 200 A N 0.293 123.112 122.820 -0.002 0.000 1.972 200 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 200 A C 2.270 179.863 177.584 0.016 0.000 1.169 200 A CA 0.962 53.012 52.037 0.022 0.000 0.635 200 A CB -0.553 18.477 19.000 0.050 0.000 0.810 200 A HN 0.241 nan 8.150 nan 0.000 0.446 201 L N -1.417 119.817 121.223 0.018 0.000 2.567 201 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 201 L C 1.520 178.364 176.870 -0.044 0.000 1.119 201 L CA 0.402 55.246 54.840 0.007 0.000 0.871 201 L CB -0.291 41.801 42.059 0.055 0.000 1.036 201 L HN 0.548 nan 8.230 nan 0.000 0.459 202 G N 1.555 110.317 108.800 -0.064 0.000 2.323 202 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.292 202 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.292 202 G C 0.047 174.862 174.900 -0.143 0.000 1.040 202 G CA 0.629 45.676 45.100 -0.088 0.000 0.942 202 G HN 0.321 nan 8.290 nan 0.000 0.506 203 T N -0.900 113.512 114.554 -0.236 0.000 2.916 203 T HA 0.564 4.913 4.350 -0.000 0.000 0.305 203 T C -0.544 173.793 174.700 -0.605 0.000 1.119 203 T CA -0.624 61.242 62.100 -0.389 0.000 1.008 203 T CB 2.440 71.033 68.868 -0.458 0.000 1.129 203 T HN 0.293 nan 8.240 nan 0.000 0.480 204 E N 0.751 120.640 120.200 -0.519 0.000 2.248 204 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 204 E C -1.477 174.775 176.600 -0.581 0.000 1.008 204 E CA -0.505 55.638 56.400 -0.429 0.000 0.856 204 E CB 0.711 30.294 29.700 -0.194 0.000 1.120 204 E HN 0.453 nan 8.360 nan 0.000 0.397 205 F N 0.747 120.690 119.950 -0.011 0.000 2.577 205 F HA 0.448 4.975 4.527 -0.000 0.000 0.318 205 F C 0.338 176.137 175.800 -0.002 0.000 1.065 205 F CA -0.906 57.091 58.000 -0.006 0.000 0.929 205 F CB 2.005 41.003 39.000 -0.003 0.000 1.237 205 F HN 0.444 nan 8.300 nan 0.000 0.468 206 S N 0.686 116.521 115.700 0.225 0.000 2.718 206 S HA 0.327 4.797 4.470 -0.000 0.000 0.300 206 S C 0.730 175.393 174.600 0.105 0.000 1.117 206 S CA -0.772 57.500 58.200 0.121 0.000 1.002 206 S CB 1.652 64.901 63.200 0.081 0.000 1.092 206 S HN 0.810 nan 8.310 nan 0.000 0.542 207 K N 0.651 121.090 120.400 0.066 0.000 2.360 207 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 207 K C 0.396 177.014 176.600 0.031 0.000 1.046 207 K CA 1.334 57.647 56.287 0.044 0.000 0.940 207 K CB -0.551 31.971 32.500 0.036 0.000 0.748 207 K HN 0.483 nan 8.250 nan 0.000 0.465 208 N N 0.932 119.656 118.700 0.040 0.000 2.230 208 N HA 0.001 4.741 4.740 -0.000 0.000 0.202 208 N C -0.089 175.441 175.510 0.034 0.000 1.119 208 N CA 0.314 53.381 53.050 0.029 0.000 0.851 208 N CB 0.686 39.191 38.487 0.030 0.000 0.990 208 N HN 0.268 nan 8.380 nan 0.000 0.497 209 D N 0.086 120.516 120.400 0.050 0.000 2.367 209 D HA 0.197 4.837 4.640 -0.000 0.000 0.207 209 D C 0.623 176.866 176.300 -0.096 0.000 1.034 209 D CA 0.298 54.336 54.000 0.065 0.000 0.861 209 D CB 1.271 42.239 40.800 0.280 0.000 0.943 209 D HN 0.182 nan 8.370 nan 0.000 0.515 210 L N -0.105 121.038 121.223 -0.133 0.000 2.279 210 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 210 L C -0.325 176.480 176.870 -0.108 0.000 1.019 210 L CA -0.884 53.829 54.840 -0.211 0.000 0.823 210 L CB 2.567 44.454 42.059 -0.287 0.000 1.358 210 L HN -0.273 nan 8.230 nan 0.000 0.432 211 E N 0.291 120.426 120.200 -0.109 0.000 2.290 211 E HA 0.610 4.960 4.350 -0.000 0.000 0.274 211 E C -2.016 174.540 176.600 -0.073 0.000 0.889 211 E CA -0.490 55.869 56.400 -0.068 0.000 0.760 211 E CB 2.593 32.265 29.700 -0.046 0.000 1.206 211 E HN 0.273 nan 8.360 nan 0.000 0.419 212 V N 2.672 122.545 119.914 -0.069 0.000 2.709 212 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 212 V C 0.089 176.089 176.094 -0.156 0.000 1.062 212 V CA -0.510 61.740 62.300 -0.082 0.000 0.901 212 V CB 1.964 33.760 31.823 -0.046 0.000 1.003 212 V HN 0.737 nan 8.190 nan 0.000 0.425 213 G N 2.524 111.214 108.800 -0.183 0.000 2.495 213 G HA2 0.706 4.665 3.960 -0.000 0.000 0.318 213 G HA3 0.706 4.665 3.960 -0.000 0.000 0.318 213 G C -1.471 173.115 174.900 -0.524 0.000 1.257 213 G CA -0.584 44.283 45.100 -0.389 0.000 0.962 213 G HN 0.584 nan 8.290 nan 0.000 0.483 214 V N 0.551 119.795 119.914 -1.116 0.000 2.656 214 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 214 V C 0.054 175.511 176.094 -1.061 0.000 1.051 214 V CA -0.904 60.757 62.300 -1.064 0.000 0.893 214 V CB 1.695 32.586 31.823 -1.554 0.000 0.999 214 V HN 1.166 nan 8.190 nan 0.000 0.426 215 A N 2.914 125.509 122.820 -0.375 0.000 2.304 215 A HA 0.891 5.211 4.320 -0.000 0.000 0.314 215 A C 0.046 177.605 177.584 -0.041 0.000 1.187 215 A CA -0.189 51.813 52.037 -0.058 0.000 0.810 215 A CB 1.298 20.414 19.000 0.194 0.000 1.183 215 A HN 1.020 nan 8.150 nan 0.000 0.487 216 T N -0.750 113.820 114.554 0.027 0.000 2.883 216 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 216 T C -0.071 174.691 174.700 0.104 0.000 1.041 216 T CA -0.893 61.259 62.100 0.087 0.000 1.007 216 T CB 0.814 69.766 68.868 0.141 0.000 1.220 216 T HN 0.501 nan 8.240 nan 0.000 0.552 217 K N 1.834 122.295 120.400 0.101 0.000 2.402 217 K HA 0.165 4.485 4.320 -0.000 0.000 0.279 217 K C -0.037 176.618 176.600 0.091 0.000 1.082 217 K CA 0.806 57.146 56.287 0.089 0.000 1.080 217 K CB -1.387 31.161 32.500 0.080 0.000 0.899 217 K HN 0.716 nan 8.250 nan 0.000 0.469 221 F N 6.300 126.303 119.950 0.089 0.000 2.493 221 F HA 0.709 5.236 4.527 -0.000 0.000 0.329 221 F C -1.555 174.260 175.800 0.025 0.000 1.126 221 F CA -0.559 57.414 58.000 -0.045 0.000 0.937 221 F CB 0.855 39.823 39.000 -0.054 0.000 1.146 221 F HN 0.424 nan 8.300 nan 0.000 0.442 222 F N 1.904 121.277 119.950 -0.961 0.000 2.643 222 F HA 0.836 5.363 4.527 -0.000 0.000 0.314 222 F C -0.807 174.471 175.800 -0.869 0.000 1.096 222 F CA -0.904 56.677 58.000 -0.698 0.000 0.953 222 F CB 1.207 39.963 39.000 -0.407 0.000 1.345 222 F HN 0.524 nan 8.300 nan 0.000 0.468 223 T N -0.221 114.127 114.554 -0.344 0.000 2.945 223 T HA 0.743 5.093 4.350 -0.000 0.000 0.286 223 T C -0.582 174.082 174.700 -0.060 0.000 1.025 223 T CA -0.877 61.048 62.100 -0.292 0.000 1.039 223 T CB 1.546 70.322 68.868 -0.153 0.000 1.068 223 T HN 0.765 nan 8.240 nan 0.000 0.497 224 L N 1.993 123.183 121.223 -0.056 0.000 2.399 224 L HA 0.557 4.897 4.340 -0.000 0.000 0.265 224 L C 1.017 177.905 176.870 0.029 0.000 1.089 224 L CA -1.077 53.791 54.840 0.046 0.000 0.802 224 L CB 1.575 43.681 42.059 0.079 0.000 1.180 224 L HN 0.988 nan 8.230 nan 0.000 0.454 225 S N 0.191 115.921 115.700 0.049 0.000 2.693 225 S HA 0.436 4.905 4.470 -0.000 0.000 0.276 225 S C 0.950 175.568 174.600 0.030 0.000 1.192 225 S CA -0.185 58.032 58.200 0.029 0.000 0.994 225 S CB 1.642 64.860 63.200 0.030 0.000 1.012 225 S HN 0.693 nan 8.310 nan 0.000 0.550 226 A N 0.815 123.647 122.820 0.019 0.000 1.948 226 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 226 A C 2.065 179.667 177.584 0.030 0.000 1.177 226 A CA 1.623 53.672 52.037 0.020 0.000 0.636 226 A CB -0.882 18.127 19.000 0.015 0.000 0.815 226 A HN 0.828 nan 8.150 nan 0.000 0.449 227 E N 0.108 120.326 120.200 0.031 0.000 2.107 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 227 E C 1.714 178.344 176.600 0.050 0.000 0.982 227 E CA 1.069 57.490 56.400 0.035 0.000 0.809 227 E CB -0.677 29.040 29.700 0.028 0.000 0.756 227 E HN 0.809 nan 8.360 nan 0.000 0.459 228 N N 0.572 119.312 118.700 0.068 0.000 2.166 228 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 228 N C 1.759 177.333 175.510 0.107 0.000 1.019 228 N CA 0.601 53.716 53.050 0.109 0.000 0.856 228 N CB 0.055 38.636 38.487 0.158 0.000 0.993 228 N HN 0.067 nan 8.380 nan 0.000 0.426 229 I N 1.357 121.975 120.570 0.080 0.000 2.133 229 I HA -0.191 3.979 4.170 -0.000 0.000 0.238 229 I C 2.507 178.658 176.117 0.056 0.000 1.074 229 I CA 1.287 62.627 61.300 0.066 0.000 1.342 229 I CB -1.279 36.743 38.000 0.037 0.000 1.053 229 I HN 0.149 nan 8.210 nan 0.000 0.404 230 E N 1.594 121.821 120.200 0.046 0.000 2.065 230 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 230 E C 2.137 178.759 176.600 0.037 0.000 1.016 230 E CA 2.209 58.633 56.400 0.040 0.000 0.818 230 E CB -0.399 29.321 29.700 0.033 0.000 0.749 230 E HN 0.490 nan 8.360 nan 0.000 0.453 231 E N -0.434 119.788 120.200 0.035 0.000 2.097 231 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 231 E C 2.237 178.851 176.600 0.023 0.000 1.000 231 E CA 1.471 57.885 56.400 0.025 0.000 0.804 231 E CB -0.172 29.542 29.700 0.023 0.000 0.740 231 E HN 0.092 nan 8.360 nan 0.000 0.454 232 R N -0.277 120.246 120.500 0.038 0.000 2.115 232 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 232 R C 2.214 178.540 176.300 0.042 0.000 1.100 232 R CA 0.629 56.753 56.100 0.039 0.000 0.980 232 R CB -0.240 30.104 30.300 0.074 0.000 0.875 232 R HN 0.211 nan 8.270 nan 0.000 0.445 233 L N -0.629 120.622 121.223 0.047 0.000 2.072 233 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 233 L C 1.997 178.889 176.870 0.037 0.000 1.079 233 L CA 1.253 56.123 54.840 0.051 0.000 0.752 233 L CB -0.435 41.660 42.059 0.061 0.000 0.906 233 L HN -0.005 nan 8.230 nan 0.000 0.436 234 V N -0.384 119.546 119.914 0.028 0.000 2.407 234 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 234 V C 2.702 178.804 176.094 0.013 0.000 1.055 234 V CA 1.504 63.815 62.300 0.018 0.000 1.049 234 V CB -1.148 30.683 31.823 0.013 0.000 0.662 234 V HN 0.516 nan 8.190 nan 0.000 0.455 235 A N 1.201 124.028 122.820 0.012 0.000 1.865 235 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 235 A C 2.113 179.704 177.584 0.012 0.000 1.191 235 A CA 2.348 54.390 52.037 0.007 0.000 0.623 235 A CB -0.676 18.325 19.000 0.002 0.000 0.826 235 A HN 0.693 nan 8.150 nan 0.000 0.444 236 I N -1.600 118.982 120.570 0.020 0.000 2.361 236 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 236 I C 2.285 178.407 176.117 0.008 0.000 1.133 236 I CA 1.390 62.700 61.300 0.017 0.000 1.413 236 I CB -1.012 37.002 38.000 0.025 0.000 1.073 236 I HN 0.166 nan 8.210 nan 0.000 0.424 237 A N 0.799 123.625 122.820 0.010 0.000 1.933 237 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 237 A C 1.892 179.476 177.584 0.001 0.000 1.175 237 A CA 1.431 53.471 52.037 0.004 0.000 0.628 237 A CB -0.834 18.170 19.000 0.007 0.000 0.814 237 A HN 0.653 nan 8.150 nan 0.000 0.444 238 E N -0.695 119.507 120.200 0.003 0.000 2.351 238 E HA 0.117 4.467 4.350 -0.000 0.000 0.236 238 E C 0.703 177.304 176.600 0.002 0.000 1.341 238 E CA -0.107 56.293 56.400 0.001 0.000 1.579 238 E CB 0.120 29.820 29.700 0.001 0.000 1.393 238 E HN 0.705 nan 8.360 nan 0.000 0.438 239 Q N -0.234 119.567 119.800 0.001 0.000 2.104 239 Q HA 0.043 4.383 4.340 -0.000 0.000 0.240 239 Q C -0.082 175.915 176.000 -0.004 0.000 0.743 239 Q CA 0.006 55.810 55.803 0.002 0.000 0.920 239 Q CB 0.935 29.677 28.738 0.006 0.000 1.198 239 Q HN 0.165 nan 8.270 nan 0.000 0.465 240 D N 0.000 120.395 120.400 -0.008 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 240 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683