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 2dxb_1_S DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.570 176.600 -0.051 0.000 0.988 7 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 7 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 8 P HA 0.078 nan 4.420 nan 0.000 0.263 8 P C -0.932 176.192 177.300 -0.293 0.000 1.175 8 P CA 0.091 63.040 63.100 -0.252 0.000 0.761 8 P CB 0.500 32.018 31.700 -0.303 0.000 0.794 9 V N 3.753 123.440 119.914 -0.378 0.000 2.384 9 V HA 0.276 4.396 4.120 0.000 0.000 0.287 9 V C -0.629 175.248 176.094 -0.361 0.000 1.020 9 V CA -0.550 61.609 62.300 -0.235 0.000 0.850 9 V CB 0.816 32.572 31.823 -0.112 0.000 0.987 9 V HN 0.568 nan 8.190 nan 0.000 0.436 10 W N 2.479 123.782 121.300 0.004 0.000 2.390 10 W HA 0.413 5.073 4.660 -0.000 0.000 0.312 10 W C 0.336 176.863 176.519 0.014 0.000 1.123 10 W CA -0.536 56.813 57.345 0.005 0.000 1.202 10 W CB 0.614 30.076 29.460 0.003 0.000 1.251 10 W HN 0.444 nan 8.180 nan 0.000 0.511 11 D N 3.091 123.614 120.400 0.204 0.000 2.352 11 D HA 0.098 4.738 4.640 0.000 0.000 0.245 11 D C 0.795 177.208 176.300 0.188 0.000 1.224 11 D CA 0.135 54.227 54.000 0.154 0.000 0.879 11 D CB 0.732 41.600 40.800 0.114 0.000 1.057 11 D HN 0.439 nan 8.370 nan 0.000 0.491 12 R N 1.450 122.042 120.500 0.155 0.000 2.334 12 R HA 0.029 4.369 4.340 0.000 0.000 0.216 12 R C 1.499 177.869 176.300 0.117 0.000 0.905 12 R CA 0.518 56.696 56.100 0.130 0.000 1.064 12 R CB 0.459 30.817 30.300 0.097 0.000 1.046 12 R HN 0.440 nan 8.270 nan 0.000 0.508 13 T N -3.230 111.396 114.554 0.120 0.000 3.001 13 T HA -0.011 4.339 4.350 0.000 0.000 0.251 13 T C 1.636 176.394 174.700 0.096 0.000 1.040 13 T CA -0.028 62.125 62.100 0.088 0.000 0.985 13 T CB -0.046 68.856 68.868 0.057 0.000 1.011 13 T HN 0.200 nan 8.240 nan 0.000 0.509 14 H N 1.345 120.457 119.070 0.070 0.000 2.289 14 H HA -0.237 4.318 4.556 -0.000 0.000 0.296 14 H C 2.227 177.594 175.328 0.066 0.000 1.091 14 H CA 2.484 58.572 56.048 0.067 0.000 1.274 14 H CB -0.531 29.285 29.762 0.091 0.000 1.364 14 H HN 0.574 nan 8.280 nan 0.000 0.490 15 H N 0.370 119.430 119.070 -0.017 0.000 2.319 15 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 15 H C 2.304 177.544 175.328 -0.147 0.000 1.092 15 H CA 2.276 58.270 56.048 -0.090 0.000 1.302 15 H CB -0.436 29.354 29.762 0.046 0.000 1.373 15 H HN 0.454 nan 8.280 nan 0.000 0.497 16 A N 0.787 123.545 122.820 -0.104 0.000 1.902 16 A HA -0.151 4.169 4.320 0.000 0.000 0.217 16 A C 2.255 179.722 177.584 -0.194 0.000 1.181 16 A CA 1.679 53.628 52.037 -0.147 0.000 0.623 16 A CB -0.344 18.634 19.000 -0.036 0.000 0.818 16 A HN 0.488 nan 8.150 nan 0.000 0.443 17 K N -1.063 119.233 120.400 -0.173 0.000 2.147 17 K HA -0.090 4.230 4.320 0.000 0.000 0.205 17 K C 2.102 178.563 176.600 -0.231 0.000 1.049 17 K CA 1.584 57.773 56.287 -0.164 0.000 0.936 17 K CB -0.233 32.196 32.500 -0.118 0.000 0.722 17 K HN 0.678 nan 8.250 nan 0.000 0.446 18 M N -0.297 119.090 119.600 -0.355 0.000 2.287 18 M HA 0.003 4.483 4.480 0.000 0.000 0.266 18 M C 1.753 177.817 176.300 -0.394 0.000 1.079 18 M CA 1.360 56.430 55.300 -0.385 0.000 1.146 18 M CB 0.219 32.511 32.600 -0.513 0.000 1.374 18 M HN 0.069 nan 8.290 nan 0.000 0.435 19 A N -0.289 122.247 122.820 -0.473 0.000 2.252 19 A HA 0.212 4.532 4.320 0.000 0.000 0.213 19 A C 0.821 178.237 177.584 -0.279 0.000 1.188 19 A CA 0.058 51.836 52.037 -0.432 0.000 0.863 19 A CB -0.440 18.197 19.000 -0.604 0.000 0.893 19 A HN 0.413 nan 8.150 nan 0.000 0.495 20 T N 0.621 115.037 114.554 -0.230 0.000 2.908 20 T HA 0.374 4.724 4.350 0.000 0.000 0.301 20 T C 1.471 176.095 174.700 -0.125 0.000 1.019 20 T CA 1.298 63.308 62.100 -0.151 0.000 1.152 20 T CB 0.492 69.290 68.868 -0.118 0.000 0.966 20 T HN 1.338 nan 8.240 nan 0.000 0.540 21 G N 2.571 111.312 108.800 -0.099 0.000 2.189 21 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 21 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 21 G C 0.744 175.591 174.900 -0.089 0.000 0.975 21 G CA 0.698 45.749 45.100 -0.081 0.000 0.644 21 G HN 0.717 nan 8.290 nan 0.000 0.537 22 I N -0.450 120.049 120.570 -0.119 0.000 3.570 22 I HA 0.525 4.695 4.170 0.000 0.000 0.270 22 I C 1.451 177.489 176.117 -0.132 0.000 1.162 22 I CA 0.766 61.991 61.300 -0.126 0.000 1.413 22 I CB 0.542 38.445 38.000 -0.161 0.000 1.437 22 I HN 1.014 nan 8.210 nan 0.000 0.457 23 G N 1.504 110.204 108.800 -0.166 0.000 2.555 23 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 23 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 23 G C -1.790 172.989 174.900 -0.201 0.000 1.275 23 G CA -0.688 44.321 45.100 -0.152 0.000 0.871 23 G HN 0.187 nan 8.290 nan 0.000 0.603 24 D N 0.281 120.592 120.400 -0.148 0.000 2.502 24 D HA 0.633 5.273 4.640 0.000 0.000 0.249 24 D C -0.984 175.230 176.300 -0.143 0.000 1.092 24 D CA -1.718 52.203 54.000 -0.131 0.000 0.839 24 D CB 2.048 42.852 40.800 0.008 0.000 1.264 24 D HN 0.210 nan 8.370 nan 0.000 0.511 25 P HA 0.076 nan 4.420 nan 0.000 0.257 25 P C 0.559 177.808 177.300 -0.086 0.000 1.325 25 P CA 0.139 63.194 63.100 -0.077 0.000 0.850 25 P CB 0.728 32.277 31.700 -0.250 0.000 1.324 26 Q N 0.263 119.978 119.800 -0.140 0.000 2.135 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 26 Q C 2.270 178.164 176.000 -0.177 0.000 0.981 26 Q CA 2.132 57.865 55.803 -0.116 0.000 0.856 26 Q CB -1.362 27.313 28.738 -0.104 0.000 0.902 26 Q HN 0.529 nan 8.270 nan 0.000 0.425 27 C N -1.293 117.801 119.300 -0.343 0.000 2.430 27 C HA 0.007 4.467 4.460 0.000 0.000 0.288 27 C C 1.498 176.199 174.990 -0.480 0.000 1.448 27 C CA -0.240 58.498 59.018 -0.467 0.000 1.784 27 C CB -1.412 25.933 27.740 -0.658 0.000 1.776 27 C HN 0.249 nan 8.230 nan 0.000 0.547 28 F N 0.743 120.645 119.950 -0.080 0.000 2.695 28 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 28 F C 1.251 176.990 175.800 -0.102 0.000 1.091 28 F CA -0.733 57.223 58.000 -0.074 0.000 1.300 28 F CB -0.405 38.551 39.000 -0.072 0.000 1.071 28 F HN 0.075 nan 8.300 nan 0.000 0.578 29 K N 0.632 121.047 120.400 0.025 0.000 2.511 29 K HA 0.231 4.551 4.320 0.000 0.000 0.280 29 K C 1.412 178.003 176.600 -0.014 0.000 1.008 29 K CA 1.236 57.511 56.287 -0.022 0.000 1.050 29 K CB -0.020 32.471 32.500 -0.014 0.000 0.889 29 K HN 0.445 nan 8.250 nan 0.000 0.484 30 G N 3.826 112.600 108.800 -0.044 0.000 2.205 30 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 30 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 30 G C 0.740 175.644 174.900 0.008 0.000 0.980 30 G CA 0.604 45.712 45.100 0.012 0.000 0.632 30 G HN 0.661 nan 8.290 nan 0.000 0.533 31 M N 0.389 119.983 119.600 -0.010 0.000 2.562 31 M HA 0.292 4.772 4.480 0.000 0.000 0.257 31 M C 2.581 178.874 176.300 -0.012 0.000 1.099 31 M CA 1.358 56.669 55.300 0.018 0.000 1.099 31 M CB 0.092 32.737 32.600 0.075 0.000 1.427 31 M HN 0.471 nan 8.290 nan 0.000 0.489 32 A N 0.249 123.010 122.820 -0.098 0.000 2.195 32 A HA 0.473 4.793 4.320 0.000 0.000 0.210 32 A C 1.399 179.045 177.584 0.103 0.000 1.165 32 A CA 0.764 52.752 52.037 -0.081 0.000 0.806 32 A CB -0.430 18.329 19.000 -0.401 0.000 0.847 32 A HN 0.533 nan 8.150 nan 0.000 0.482 33 G N -0.140 108.746 108.800 0.145 0.000 2.525 33 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 33 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 33 G C 0.027 175.146 174.900 0.365 0.000 1.238 33 G CA 0.097 45.321 45.100 0.207 0.000 0.926 33 G HN 0.716 nan 8.290 nan 0.000 0.574 34 K N 0.880 121.421 120.400 0.236 0.000 2.368 34 K HA 0.486 4.806 4.320 0.000 0.000 0.282 34 K C 1.129 177.819 176.600 0.150 0.000 1.035 34 K CA 0.417 56.805 56.287 0.169 0.000 0.973 34 K CB 0.278 32.817 32.500 0.065 0.000 0.957 34 K HN 1.047 nan 8.250 nan 0.000 0.474 35 S N 3.082 118.729 115.700 -0.088 0.000 2.564 35 S HA 0.053 4.523 4.470 0.000 0.000 0.278 35 S C 0.898 175.433 174.600 -0.108 0.000 1.333 35 S CA -0.420 57.627 58.200 -0.256 0.000 1.048 35 S CB 1.577 64.306 63.200 -0.786 0.000 0.900 35 S HN 0.834 nan 8.310 nan 0.000 0.505 36 K N 1.153 121.512 120.400 -0.068 0.000 2.228 36 K HA 0.127 4.447 4.320 0.000 0.000 0.202 36 K C -0.639 175.531 176.600 -0.718 0.000 1.051 36 K CA 0.682 56.728 56.287 -0.402 0.000 0.960 36 K CB 0.021 32.212 32.500 -0.516 0.000 0.743 36 K HN 0.671 nan 8.250 nan 0.000 0.458 37 F N -0.568 119.354 119.950 -0.046 0.000 2.654 37 F HA 0.394 4.921 4.527 -0.000 0.000 0.334 37 F C -0.465 175.304 175.800 -0.051 0.000 1.078 37 F CA -1.079 56.831 58.000 -0.149 0.000 0.986 37 F CB 1.637 40.371 39.000 -0.444 0.000 1.362 37 F HN -0.171 nan 8.300 nan 0.000 0.498 38 N N -1.467 117.316 118.700 0.137 0.000 2.525 38 N HA 0.523 5.263 4.740 0.000 0.000 0.270 38 N C -1.762 173.774 175.510 0.042 0.000 1.321 38 N CA -0.862 52.225 53.050 0.062 0.000 0.797 38 N CB 1.931 40.416 38.487 -0.004 0.000 1.529 38 N HN 0.207 nan 8.380 nan 0.000 0.491 39 V N 1.216 121.144 119.914 0.023 0.000 2.681 39 V HA 0.186 4.306 4.120 0.000 0.000 0.306 39 V C 1.498 177.583 176.094 -0.014 0.000 1.077 39 V CA 1.997 64.300 62.300 0.005 0.000 1.224 39 V CB -0.117 31.705 31.823 -0.002 0.000 0.879 39 V HN 1.063 nan 8.190 nan 0.000 0.494 40 G N 3.743 112.523 108.800 -0.033 0.000 2.279 40 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 40 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 40 G C -0.044 174.823 174.900 -0.055 0.000 1.015 40 G CA -0.012 45.063 45.100 -0.041 0.000 0.621 40 G HN 0.675 nan 8.290 nan 0.000 0.506 41 D N 1.547 121.914 120.400 -0.054 0.000 2.443 41 D HA 0.388 5.028 4.640 0.000 0.000 0.239 41 D C 0.822 177.038 176.300 -0.140 0.000 1.136 41 D CA 0.230 54.191 54.000 -0.065 0.000 0.879 41 D CB 0.486 41.279 40.800 -0.012 0.000 1.195 41 D HN 0.181 nan 8.370 nan 0.000 0.443 42 R N 1.316 121.741 120.500 -0.125 0.000 2.221 42 R HA 0.386 4.726 4.340 0.000 0.000 0.327 42 R C -0.355 175.819 176.300 -0.210 0.000 1.033 42 R CA -0.614 55.392 56.100 -0.156 0.000 0.887 42 R CB 0.936 31.175 30.300 -0.101 0.000 1.057 42 R HN 0.290 nan 8.270 nan 0.000 0.455 43 V N 0.184 119.926 119.914 -0.287 0.000 2.914 43 V HA 0.662 4.782 4.120 0.000 0.000 0.314 43 V C -0.194 175.768 176.094 -0.220 0.000 1.084 43 V CA -1.293 60.797 62.300 -0.350 0.000 0.963 43 V CB 2.533 33.975 31.823 -0.635 0.000 1.025 43 V HN 0.709 nan 8.190 nan 0.000 0.432 44 R N 2.505 122.906 120.500 -0.165 0.000 2.589 44 R HA 0.664 5.004 4.340 0.000 0.000 0.293 44 R C -1.051 175.216 176.300 -0.054 0.000 0.963 44 R CA -0.913 55.145 56.100 -0.069 0.000 0.905 44 R CB 1.584 31.856 30.300 -0.047 0.000 1.144 44 R HN 0.772 nan 8.270 nan 0.000 0.459 45 I N 4.268 124.841 120.570 0.004 0.000 2.337 45 I HA 0.160 4.330 4.170 0.000 0.000 0.291 45 I C 0.211 176.344 176.117 0.028 0.000 1.046 45 I CA -0.258 61.053 61.300 0.020 0.000 1.324 45 I CB 0.839 38.843 38.000 0.007 0.000 1.409 45 I HN 0.548 nan 8.210 nan 0.000 0.494 46 K N 4.079 124.520 120.400 0.068 0.000 2.350 46 K HA 0.028 4.348 4.320 0.000 0.000 0.279 46 K C 0.109 176.768 176.600 0.098 0.000 1.027 46 K CA -0.235 56.086 56.287 0.056 0.000 0.969 46 K CB 0.647 33.163 32.500 0.028 0.000 0.954 46 K HN 0.354 nan 8.250 nan 0.000 0.474 47 D N 4.255 124.681 120.400 0.043 0.000 2.845 47 D HA 0.082 4.722 4.640 0.000 0.000 0.235 47 D C -0.363 175.962 176.300 0.042 0.000 1.158 47 D CA -0.191 53.834 54.000 0.041 0.000 0.990 47 D CB -0.331 40.471 40.800 0.003 0.000 1.094 47 D HN 0.315 nan 8.370 nan 0.000 0.486 48 L N 1.440 122.710 121.223 0.079 0.000 2.467 48 L HA 0.254 4.594 4.340 0.000 0.000 0.270 48 L C -1.502 175.388 176.870 0.032 0.000 1.205 48 L CA -1.703 53.142 54.840 0.009 0.000 0.828 48 L CB -0.171 41.816 42.059 -0.119 0.000 1.101 48 L HN 0.139 nan 8.230 nan 0.000 0.479 49 P HA -0.037 nan 4.420 nan 0.000 0.264 49 P C -0.549 176.756 177.300 0.009 0.000 1.183 49 P CA 0.120 63.208 63.100 -0.020 0.000 0.763 49 P CB 0.355 32.025 31.700 -0.050 0.000 0.807 50 D N 2.346 122.746 120.400 0.001 0.000 2.462 50 D HA 0.054 4.694 4.640 0.000 0.000 0.221 50 D C 0.304 176.606 176.300 0.004 0.000 1.173 50 D CA -0.340 53.677 54.000 0.029 0.000 0.831 50 D CB -0.350 40.465 40.800 0.024 0.000 1.001 50 D HN 0.118 nan 8.370 nan 0.000 0.499 51 L N 0.925 122.089 121.223 -0.099 0.000 2.578 51 L HA 0.022 4.362 4.340 0.000 0.000 0.279 51 L C 0.393 177.173 176.870 -0.150 0.000 1.227 51 L CA 0.759 55.421 54.840 -0.297 0.000 0.900 51 L CB -0.537 41.179 42.059 -0.571 0.000 1.144 51 L HN 0.054 nan 8.230 nan 0.000 0.496 52 F N 2.150 122.190 119.950 0.150 0.000 2.568 52 F HA -0.329 4.198 4.527 0.000 0.000 0.650 52 F C 0.014 176.060 175.800 0.409 0.000 0.492 52 F CA 1.859 60.004 58.000 0.243 0.000 0.801 52 F CB -1.920 37.208 39.000 0.214 0.000 1.661 52 F HN 0.639 nan 8.300 nan 0.000 0.261 53 Y N -0.942 119.576 120.300 0.364 0.000 2.583 53 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 53 Y C -0.416 175.620 175.900 0.226 0.000 1.185 53 Y CA -0.538 57.737 58.100 0.292 0.000 1.107 53 Y CB 1.682 40.370 38.460 0.380 0.000 1.344 53 Y HN 0.176 nan 8.280 nan 0.000 0.463 54 T N 4.316 118.605 114.554 -0.441 0.000 2.907 54 T HA 0.464 4.814 4.350 0.000 0.000 0.344 54 T C -0.994 173.397 174.700 -0.516 0.000 1.675 54 T CA -0.652 61.257 62.100 -0.318 0.000 1.076 54 T CB 1.160 69.987 68.868 -0.067 0.000 1.483 54 T HN 0.768 nan 8.240 nan 0.000 0.487 55 R N 1.440 121.737 120.500 -0.339 0.000 2.596 55 R HA 0.238 4.578 4.340 0.000 0.000 0.369 55 R C -0.350 175.804 176.300 -0.243 0.000 1.042 55 R CA -0.246 55.703 56.100 -0.252 0.000 1.120 55 R CB 0.932 31.161 30.300 -0.118 0.000 1.353 55 R HN 0.476 nan 8.270 nan 0.000 0.564 56 T N 2.266 116.594 114.554 -0.377 0.000 2.929 56 T HA 0.275 4.625 4.350 0.000 0.000 0.331 56 T C 0.003 174.453 174.700 -0.418 0.000 1.120 56 T CA -0.592 61.191 62.100 -0.529 0.000 0.973 56 T CB 0.501 68.692 68.868 -1.129 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 1.979 121.336 119.600 -0.405 0.000 2.240 57 M HA 0.014 4.494 4.480 0.000 0.000 0.346 57 M C 1.967 178.018 176.300 -0.415 0.000 1.236 57 M CA 0.594 55.645 55.300 -0.415 0.000 0.986 57 M CB -0.294 31.906 32.600 -0.666 0.000 1.786 57 M HN 0.401 nan 8.290 nan 0.000 0.457 58 T N 1.749 116.180 114.554 -0.205 0.000 2.759 58 T HA -0.204 4.146 4.350 0.000 0.000 0.269 58 T C 1.348 175.970 174.700 -0.131 0.000 1.042 58 T CA 2.068 64.094 62.100 -0.123 0.000 1.140 58 T CB -0.585 68.275 68.868 -0.014 0.000 0.864 58 T HN 0.770 nan 8.240 nan 0.000 0.455 59 Y N 2.201 122.444 120.300 -0.096 0.000 2.569 59 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 59 Y C 2.238 177.905 175.900 -0.388 0.000 1.144 59 Y CA 0.996 58.991 58.100 -0.176 0.000 1.321 59 Y CB -1.383 37.072 38.460 -0.008 0.000 0.982 59 Y HN 0.247 nan 8.280 nan 0.000 0.558 60 T N -2.826 111.352 114.554 -0.628 0.000 3.037 60 T HA 0.211 4.561 4.350 0.000 0.000 0.251 60 T C 0.740 175.199 174.700 -0.401 0.000 1.079 60 T CA -0.495 61.199 62.100 -0.677 0.000 1.067 60 T CB -0.126 68.287 68.868 -0.758 0.000 0.948 60 T HN 0.010 nan 8.240 nan 0.000 0.496 61 R N 1.797 122.131 120.500 -0.275 0.000 2.502 61 R HA 0.372 4.712 4.340 0.000 0.000 0.292 61 R C 1.697 177.924 176.300 -0.122 0.000 0.998 61 R CA 0.702 56.710 56.100 -0.154 0.000 1.056 61 R CB -0.882 29.356 30.300 -0.103 0.000 0.939 61 R HN 0.600 nan 8.270 nan 0.000 0.411 62 G N 0.672 109.427 108.800 -0.077 0.000 2.234 62 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 62 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 62 G C 0.366 175.231 174.900 -0.059 0.000 0.987 62 G CA 0.316 45.381 45.100 -0.058 0.000 0.625 62 G HN 0.915 nan 8.290 nan 0.000 0.532 63 A N -0.232 122.536 122.820 -0.088 0.000 2.304 63 A HA 0.743 5.063 4.320 0.000 0.000 0.271 63 A C 0.497 178.148 177.584 0.112 0.000 1.091 63 A CA 1.041 53.048 52.037 -0.050 0.000 0.812 63 A CB 0.629 19.487 19.000 -0.236 0.000 1.056 63 A HN 0.727 nan 8.150 nan 0.000 0.489 64 T N 0.445 115.079 114.554 0.132 0.000 2.823 64 T HA 0.665 5.015 4.350 0.000 0.000 0.279 64 T C 0.311 175.055 174.700 0.072 0.000 0.998 64 T CA 0.253 62.400 62.100 0.077 0.000 0.994 64 T CB 1.620 70.486 68.868 -0.004 0.000 0.960 64 T HN 1.147 nan 8.240 nan 0.000 0.448 65 G N 1.027 109.711 108.800 -0.194 0.000 2.798 65 G HA2 0.653 4.614 3.960 0.000 0.000 0.286 65 G HA3 0.653 4.614 3.960 0.000 0.000 0.286 65 G C -1.186 173.473 174.900 -0.401 0.000 1.389 65 G CA -0.659 44.123 45.100 -0.529 0.000 0.894 65 G HN 0.594 nan 8.290 nan 0.000 0.488 66 T N 1.053 115.377 114.554 -0.383 0.000 2.779 66 T HA 0.438 4.788 4.350 0.000 0.000 0.280 66 T C 0.291 174.841 174.700 -0.249 0.000 0.987 66 T CA -0.138 61.808 62.100 -0.256 0.000 0.966 66 T CB 1.160 69.929 68.868 -0.165 0.000 0.933 66 T HN 0.343 nan 8.240 nan 0.000 0.442 67 I N 3.724 124.168 120.570 -0.210 0.000 2.533 67 I HA 0.062 4.232 4.170 0.000 0.000 0.284 67 I C 1.391 177.468 176.117 -0.067 0.000 1.109 67 I CA 0.005 61.223 61.300 -0.137 0.000 1.412 67 I CB 0.927 38.854 38.000 -0.122 0.000 1.396 67 I HN 0.534 nan 8.210 nan 0.000 0.543 68 V N 2.933 122.825 119.914 -0.037 0.000 3.605 68 V HA 0.409 4.529 4.120 0.000 0.000 0.284 68 V C 0.492 176.593 176.094 0.013 0.000 1.386 68 V CA -0.113 62.177 62.300 -0.017 0.000 1.053 68 V CB -0.077 31.732 31.823 -0.023 0.000 0.857 68 V HN 0.880 nan 8.190 nan 0.000 0.436 69 R N -0.024 120.499 120.500 0.038 0.000 2.725 69 R HA 0.451 4.791 4.340 0.000 0.000 0.254 69 R C -2.394 173.935 176.300 0.049 0.000 1.076 69 R CA -0.746 55.378 56.100 0.041 0.000 0.940 69 R CB 1.691 32.014 30.300 0.038 0.000 1.260 69 R HN 0.206 nan 8.270 nan 0.000 0.466 70 L N 5.385 126.609 121.223 0.001 0.000 2.288 70 L HA 0.188 4.528 4.340 0.000 0.000 0.283 70 L C 1.472 178.373 176.870 0.052 0.000 1.072 70 L CA 0.070 54.857 54.840 -0.088 0.000 0.862 70 L CB 1.405 43.273 42.059 -0.319 0.000 1.245 70 L HN 0.653 nan 8.230 nan 0.000 0.432 71 V N 2.416 122.312 119.914 -0.030 0.000 2.358 71 V HA 0.006 4.126 4.120 0.000 0.000 0.246 71 V C 0.291 176.431 176.094 0.076 0.000 1.047 71 V CA 1.161 63.436 62.300 -0.041 0.000 1.035 71 V CB -1.084 30.608 31.823 -0.218 0.000 0.658 71 V HN 0.697 nan 8.190 nan 0.000 0.452 72 Y N -2.346 118.078 120.300 0.208 0.000 2.891 72 Y HA 0.722 5.272 4.550 0.000 0.000 0.361 72 Y C -1.011 174.795 175.900 -0.157 0.000 1.255 72 Y CA -2.110 56.009 58.100 0.032 0.000 1.103 72 Y CB 0.294 38.731 38.460 -0.038 0.000 1.454 72 Y HN 0.093 nan 8.280 nan 0.000 0.449 73 E N 0.844 121.009 120.200 -0.058 0.000 2.195 73 E HA 0.697 5.047 4.350 0.000 0.000 0.271 73 E C -1.186 175.432 176.600 0.029 0.000 0.923 73 E CA -0.969 55.278 56.400 -0.254 0.000 0.790 73 E CB 2.136 31.482 29.700 -0.590 0.000 1.155 73 E HN 0.726 nan 8.360 nan 0.000 0.402 74 S N 2.270 117.963 115.700 -0.012 0.000 2.622 74 S HA 0.352 4.822 4.470 0.000 0.000 0.275 74 S C -2.993 171.513 174.600 -0.158 0.000 1.112 74 S CA -1.217 56.812 58.200 -0.284 0.000 0.837 74 S CB 1.191 64.172 63.200 -0.365 0.000 1.082 74 S HN 0.129 nan 8.310 nan 0.000 0.456 75 P HA 0.399 nan 4.420 nan 0.000 0.271 75 P C -0.903 176.491 177.300 0.156 0.000 1.218 75 P CA -0.141 62.872 63.100 -0.146 0.000 0.780 75 P CB 0.467 32.012 31.700 -0.257 0.000 0.901 76 A N 2.669 125.635 122.820 0.245 0.000 2.445 76 A HA 0.368 4.688 4.320 0.000 0.000 0.242 76 A C 1.661 179.435 177.584 0.316 0.000 1.075 76 A CA 0.442 52.695 52.037 0.361 0.000 0.777 76 A CB -0.453 18.673 19.000 0.210 0.000 1.013 76 A HN 0.601 nan 8.150 nan 0.000 0.493 77 A N 1.358 124.404 122.820 0.377 0.000 1.978 77 A HA -0.122 4.198 4.320 0.000 0.000 0.220 77 A C 1.677 179.519 177.584 0.429 0.000 1.170 77 A CA 2.115 54.365 52.037 0.354 0.000 0.636 77 A CB -0.572 18.640 19.000 0.353 0.000 0.810 77 A HN 0.877 nan 8.150 nan 0.000 0.448 78 E N 0.416 120.854 120.200 0.395 0.000 2.171 78 E HA -0.160 4.190 4.350 0.000 0.000 0.197 78 E C 1.290 178.151 176.600 0.435 0.000 0.997 78 E CA 1.564 58.237 56.400 0.455 0.000 0.810 78 E CB -0.110 29.773 29.700 0.305 0.000 0.738 78 E HN 0.642 nan 8.360 nan 0.000 0.467 79 D N -0.655 119.927 120.400 0.303 0.000 2.338 79 D HA -0.045 4.595 4.640 0.000 0.000 0.224 79 D C 1.711 178.143 176.300 0.219 0.000 0.967 79 D CA 0.373 54.522 54.000 0.247 0.000 0.896 79 D CB -0.157 40.733 40.800 0.151 0.000 1.028 79 D HN 0.179 nan 8.370 nan 0.000 0.493 80 E N 0.999 121.298 120.200 0.166 0.000 2.118 80 E HA -0.138 4.212 4.350 0.000 0.000 0.195 80 E C 1.819 178.443 176.600 0.039 0.000 0.992 80 E CA 0.890 57.349 56.400 0.097 0.000 0.804 80 E CB 0.084 29.828 29.700 0.075 0.000 0.741 80 E HN 0.116 nan 8.360 nan 0.000 0.458 81 A N -0.393 122.435 122.820 0.014 0.000 2.172 81 A HA -0.090 4.230 4.320 0.000 0.000 0.216 81 A C 1.107 178.369 177.584 -0.536 0.000 1.154 81 A CA 0.735 52.584 52.037 -0.314 0.000 0.701 81 A CB -0.223 18.424 19.000 -0.589 0.000 0.789 81 A HN 0.296 nan 8.150 nan 0.000 0.465 82 F N -1.197 118.745 119.950 -0.013 0.000 2.698 82 F HA 0.402 4.929 4.527 -0.000 0.000 0.304 82 F C 1.564 177.389 175.800 0.041 0.000 1.108 82 F CA 0.226 58.227 58.000 0.001 0.000 1.263 82 F CB 0.437 39.453 39.000 0.027 0.000 1.013 82 F HN 0.274 nan 8.300 nan 0.000 0.532 83 G N 0.935 109.817 108.800 0.136 0.000 2.143 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 83 G C -0.190 174.790 174.900 0.133 0.000 0.991 83 G CA -0.105 45.079 45.100 0.139 0.000 0.689 83 G HN 0.484 nan 8.290 nan 0.000 0.522 84 N N 0.629 119.413 118.700 0.140 0.000 2.609 84 N HA 0.479 5.219 4.740 0.000 0.000 0.234 84 N C 0.424 175.986 175.510 0.086 0.000 1.001 84 N CA -0.454 52.660 53.050 0.106 0.000 0.926 84 N CB 0.888 39.444 38.487 0.115 0.000 1.130 84 N HN 0.426 nan 8.380 nan 0.000 0.510 85 E N 1.174 121.418 120.200 0.073 0.000 2.548 85 E HA -0.062 4.288 4.350 0.000 0.000 0.206 85 E C 0.755 177.391 176.600 0.060 0.000 1.005 85 E CA 0.004 56.443 56.400 0.064 0.000 0.951 85 E CB 0.338 30.131 29.700 0.155 0.000 1.035 85 E HN 0.595 nan 8.360 nan 0.000 0.470 86 E N 0.963 121.194 120.200 0.052 0.000 2.268 86 E HA -0.089 4.261 4.350 0.000 0.000 0.195 86 E C 0.115 176.740 176.600 0.040 0.000 0.995 86 E CA 0.640 57.071 56.400 0.052 0.000 0.836 86 E CB -0.087 29.636 29.700 0.038 0.000 0.763 86 E HN 0.070 nan 8.360 nan 0.000 0.491 87 N N 0.935 119.649 118.700 0.023 0.000 2.372 87 N HA 0.316 5.056 4.740 0.000 0.000 0.285 87 N C -1.133 174.368 175.510 -0.016 0.000 1.008 87 N CA -0.507 52.553 53.050 0.016 0.000 0.880 87 N CB 2.562 41.065 38.487 0.026 0.000 1.239 87 N HN -0.130 nan 8.380 nan 0.000 0.484 88 V N 1.704 121.606 119.914 -0.019 0.000 2.555 88 V HA 0.454 4.574 4.120 0.000 0.000 0.302 88 V C 0.142 176.230 176.094 -0.009 0.000 1.038 88 V CA -0.699 61.566 62.300 -0.059 0.000 0.887 88 V CB 1.908 33.680 31.823 -0.085 0.000 0.991 88 V HN 0.730 nan 8.190 nan 0.000 0.434 89 E N 2.258 122.484 120.200 0.043 0.000 2.410 89 E HA 0.459 4.809 4.350 0.000 0.000 0.269 89 E C -1.622 175.036 176.600 0.098 0.000 0.937 89 E CA -1.101 55.346 56.400 0.078 0.000 0.793 89 E CB 1.563 31.325 29.700 0.104 0.000 1.314 89 E HN 0.468 nan 8.360 nan 0.000 0.447 90 W N 0.632 121.989 121.300 0.095 0.000 2.238 90 W HA 0.344 5.004 4.660 0.000 0.000 0.321 90 W C -0.625 175.797 176.519 -0.162 0.000 1.293 90 W CA -0.217 57.103 57.345 -0.041 0.000 1.204 90 W CB 0.621 29.947 29.460 -0.224 0.000 1.167 90 W HN 0.324 nan 8.180 nan 0.000 0.553 91 F N 2.768 122.629 119.950 -0.149 0.000 2.443 91 F HA 0.395 4.922 4.527 0.000 0.000 0.335 91 F C -0.547 175.014 175.800 -0.398 0.000 1.104 91 F CA -1.233 56.627 58.000 -0.232 0.000 1.013 91 F CB 0.762 39.473 39.000 -0.481 0.000 1.136 91 F HN 0.117 nan 8.300 nan 0.000 0.470 92 Y N 0.534 120.866 120.300 0.053 0.000 2.409 92 Y HA 0.409 4.959 4.550 0.000 0.000 0.343 92 Y C 0.094 175.983 175.900 -0.019 0.000 0.973 92 Y CA -0.992 57.114 58.100 0.009 0.000 1.064 92 Y CB 2.127 40.569 38.460 -0.030 0.000 1.207 92 Y HN 0.414 nan 8.280 nan 0.000 0.452 93 S N 3.951 119.723 115.700 0.119 0.000 2.452 93 S HA 0.629 5.099 4.470 0.000 0.000 0.284 93 S C -0.732 173.870 174.600 0.003 0.000 1.171 93 S CA -0.373 57.865 58.200 0.063 0.000 1.064 93 S CB -0.319 62.912 63.200 0.051 0.000 0.967 93 S HN 0.523 nan 8.310 nan 0.000 0.484 94 I N 4.566 125.100 120.570 -0.061 0.000 2.530 94 I HA 0.454 4.624 4.170 0.000 0.000 0.297 94 I C -0.735 175.193 176.117 -0.315 0.000 1.011 94 I CA -1.025 60.120 61.300 -0.258 0.000 1.107 94 I CB 2.186 39.926 38.000 -0.434 0.000 1.285 94 I HN 0.252 nan 8.210 nan 0.000 0.436 95 V N 6.016 125.708 119.914 -0.370 0.000 2.398 95 V HA 0.438 4.558 4.120 0.000 0.000 0.286 95 V C -0.572 175.294 176.094 -0.380 0.000 1.026 95 V CA -0.423 61.732 62.300 -0.241 0.000 0.868 95 V CB 1.284 33.041 31.823 -0.111 0.000 0.982 95 V HN 0.374 nan 8.190 nan 0.000 0.443 96 F N 2.220 122.144 119.950 -0.043 0.000 2.507 96 F HA 0.768 5.295 4.527 -0.000 0.000 0.327 96 F C 0.592 176.345 175.800 -0.080 0.000 1.068 96 F CA -0.793 57.163 58.000 -0.073 0.000 0.965 96 F CB 1.615 40.561 39.000 -0.091 0.000 1.192 96 F HN 0.515 nan 8.300 nan 0.000 0.476 97 A N 2.075 124.957 122.820 0.103 0.000 2.320 97 A HA 0.263 4.583 4.320 0.000 0.000 0.287 97 A C 1.034 178.575 177.584 -0.071 0.000 1.181 97 A CA -0.514 51.529 52.037 0.009 0.000 0.831 97 A CB 0.620 19.622 19.000 0.003 0.000 1.102 97 A HN 0.837 nan 8.150 nan 0.000 0.513 98 Q N 2.037 121.734 119.800 -0.173 0.000 2.152 98 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 98 Q C 1.868 177.684 176.000 -0.306 0.000 0.985 98 Q CA 2.359 57.941 55.803 -0.369 0.000 0.863 98 Q CB -0.282 27.889 28.738 -0.945 0.000 0.904 98 Q HN 1.008 nan 8.270 nan 0.000 0.422 99 K N 0.131 120.438 120.400 -0.155 0.000 2.209 99 K HA -0.135 4.185 4.320 0.000 0.000 0.204 99 K C 1.001 177.584 176.600 -0.029 0.000 1.048 99 K CA 1.538 57.842 56.287 0.028 0.000 0.940 99 K CB 0.007 32.562 32.500 0.092 0.000 0.729 99 K HN -0.003 nan 8.250 nan 0.000 0.451 100 D N 0.758 121.101 120.400 -0.094 0.000 2.347 100 D HA 0.033 4.673 4.640 0.000 0.000 0.213 100 D C 1.802 177.956 176.300 -0.243 0.000 0.985 100 D CA 0.656 54.592 54.000 -0.107 0.000 0.879 100 D CB 0.246 41.018 40.800 -0.047 0.000 0.919 100 D HN 0.284 nan 8.370 nan 0.000 0.526 101 L N -1.550 119.398 121.223 -0.457 0.000 2.269 101 L HA 0.131 4.471 4.340 0.000 0.000 0.200 101 L C 0.191 176.561 176.870 -0.833 0.000 1.069 101 L CA 0.252 54.551 54.840 -0.902 0.000 0.804 101 L CB 0.110 41.240 42.059 -1.549 0.000 0.987 101 L HN -0.055 nan 8.230 nan 0.000 0.468 102 W N -0.080 121.211 121.300 -0.015 0.000 2.318 102 W HA 0.375 5.035 4.660 -0.000 0.000 0.315 102 W C -1.914 174.658 176.519 0.088 0.000 1.033 102 W CA -1.799 55.574 57.345 0.046 0.000 1.275 102 W CB 0.185 29.708 29.460 0.105 0.000 1.250 102 W HN -0.251 nan 8.180 nan 0.000 0.421 103 P HA -0.309 nan 4.420 nan 0.000 0.216 103 P C 1.565 178.972 177.300 0.179 0.000 1.154 103 P CA 1.953 65.149 63.100 0.161 0.000 0.865 103 P CB 0.300 32.070 31.700 0.117 0.000 0.789 104 E N -1.220 119.103 120.200 0.205 0.000 2.502 104 E HA -0.123 4.227 4.350 0.000 0.000 0.194 104 E C 0.015 176.716 176.600 0.168 0.000 1.062 104 E CA -0.211 56.278 56.400 0.148 0.000 0.867 104 E CB -1.030 28.726 29.700 0.093 0.000 0.888 104 E HN 0.274 nan 8.360 nan 0.000 0.510 105 Y N 2.353 122.749 120.300 0.160 0.000 2.717 105 Y HA -0.040 4.510 4.550 -0.000 0.000 0.330 105 Y C 0.745 176.728 175.900 0.137 0.000 1.217 105 Y CA 0.376 58.581 58.100 0.174 0.000 1.506 105 Y CB 0.632 39.233 38.460 0.236 0.000 1.268 105 Y HN -0.074 nan 8.280 nan 0.000 0.561 106 S N 3.527 119.172 115.700 -0.092 0.000 2.549 106 S HA -0.003 4.467 4.470 0.000 0.000 0.283 106 S C 0.853 175.475 174.600 0.036 0.000 1.320 106 S CA -0.731 57.446 58.200 -0.039 0.000 1.058 106 S CB 0.390 63.509 63.200 -0.135 0.000 0.882 106 S HN 0.750 nan 8.310 nan 0.000 0.498 107 D N 3.417 123.815 120.400 -0.003 0.000 2.264 107 D HA -0.055 4.585 4.640 0.000 0.000 0.208 107 D C 1.698 177.953 176.300 -0.075 0.000 0.966 107 D CA 1.074 55.080 54.000 0.010 0.000 0.864 107 D CB -0.375 40.422 40.800 -0.005 0.000 0.933 107 D HN 0.616 nan 8.370 nan 0.000 0.499 108 T N 0.198 114.593 114.554 -0.265 0.000 2.881 108 T HA -0.134 4.216 4.350 0.000 0.000 0.270 108 T C 0.696 175.104 174.700 -0.487 0.000 1.068 108 T CA 0.724 62.530 62.100 -0.489 0.000 1.131 108 T CB -0.125 68.216 68.868 -0.880 0.000 0.871 108 T HN 0.108 nan 8.240 nan 0.000 0.479 109 F N 0.391 120.382 119.950 0.069 0.000 2.942 109 F HA 0.608 5.135 4.527 0.000 0.000 0.324 109 F C 1.347 177.288 175.800 0.235 0.000 1.265 109 F CA -1.601 56.484 58.000 0.142 0.000 1.255 109 F CB -0.590 38.498 39.000 0.147 0.000 1.048 109 F HN 0.011 nan 8.300 nan 0.000 0.512 110 A N -0.061 122.908 122.820 0.247 0.000 2.178 110 A HA -0.141 4.179 4.320 0.000 0.000 0.218 110 A C 1.924 179.604 177.584 0.161 0.000 1.157 110 A CA 1.403 53.556 52.037 0.194 0.000 0.689 110 A CB -0.374 18.689 19.000 0.105 0.000 0.787 110 A HN 0.382 nan 8.150 nan 0.000 0.465 111 N N 0.608 119.413 118.700 0.175 0.000 2.353 111 N HA 0.012 4.752 4.740 0.000 0.000 0.185 111 N C -0.729 174.850 175.510 0.116 0.000 1.098 111 N CA 0.136 53.260 53.050 0.122 0.000 0.872 111 N CB 0.017 38.568 38.487 0.107 0.000 0.970 111 N HN 0.368 nan 8.380 nan 0.000 0.467 112 D N 1.216 121.714 120.400 0.163 0.000 2.414 112 D HA 0.096 4.736 4.640 0.000 0.000 0.242 112 D C 0.985 177.291 176.300 0.010 0.000 1.129 112 D CA 0.625 54.688 54.000 0.105 0.000 0.885 112 D CB 0.978 41.891 40.800 0.188 0.000 1.198 112 D HN 0.195 nan 8.370 nan 0.000 0.437 113 T N -1.375 113.192 114.554 0.023 0.000 2.838 113 T HA 0.718 5.068 4.350 0.000 0.000 0.292 113 T C -0.696 174.044 174.700 0.066 0.000 1.113 113 T CA -1.057 61.062 62.100 0.031 0.000 1.008 113 T CB 1.260 70.153 68.868 0.041 0.000 1.259 113 T HN 0.289 nan 8.240 nan 0.000 0.520 114 L N 0.163 121.461 121.223 0.124 0.000 2.436 114 L HA 0.718 5.058 4.340 0.000 0.000 0.268 114 L C -1.048 175.960 176.870 0.230 0.000 0.974 114 L CA -0.514 54.434 54.840 0.180 0.000 0.826 114 L CB 1.951 44.141 42.059 0.218 0.000 1.291 114 L HN 0.982 nan 8.230 nan 0.000 0.406 115 E N 3.094 123.402 120.200 0.180 0.000 2.187 115 E HA 0.583 4.933 4.350 0.000 0.000 0.268 115 E C -1.509 175.197 176.600 0.175 0.000 0.896 115 E CA -0.333 56.156 56.400 0.148 0.000 0.766 115 E CB 2.086 31.836 29.700 0.084 0.000 1.142 115 E HN 0.641 nan 8.360 nan 0.000 0.408 116 T N 2.422 117.085 114.554 0.182 0.000 2.792 116 T HA 0.277 4.627 4.350 0.000 0.000 0.303 116 T C -1.590 173.192 174.700 0.136 0.000 1.310 116 T CA -0.657 61.546 62.100 0.172 0.000 1.007 116 T CB 1.430 70.418 68.868 0.200 0.000 1.335 116 T HN 0.480 nan 8.240 nan 0.000 0.504 117 E N 1.877 122.159 120.200 0.137 0.000 2.191 117 E HA 0.567 4.917 4.350 0.000 0.000 0.278 117 E C -0.660 176.011 176.600 0.118 0.000 0.972 117 E CA -0.857 55.633 56.400 0.150 0.000 0.804 117 E CB 1.278 31.111 29.700 0.221 0.000 1.110 117 E HN 0.338 nan 8.360 nan 0.000 0.394 118 I N 3.631 124.248 120.570 0.079 0.000 2.533 118 I HA 0.303 4.473 4.170 0.000 0.000 0.290 118 I C -2.440 173.617 176.117 -0.100 0.000 1.056 118 I CA -2.773 58.511 61.300 -0.027 0.000 1.057 118 I CB 1.611 39.593 38.000 -0.030 0.000 1.240 118 I HN 0.280 nan 8.210 nan 0.000 0.423 119 P HA 0.157 nan 4.420 nan 0.000 0.274 119 P C 0.635 177.929 177.300 -0.009 0.000 1.231 119 P CA -0.126 62.613 63.100 -0.603 0.000 0.790 119 P CB 1.550 32.776 31.700 -0.791 0.000 0.951 120 E N 2.329 122.618 120.200 0.149 0.000 2.147 120 E HA -0.270 4.080 4.350 0.000 0.000 0.199 120 E C 1.928 178.632 176.600 0.174 0.000 1.005 120 E CA 1.569 58.166 56.400 0.329 0.000 0.810 120 E CB -0.107 29.875 29.700 0.470 0.000 0.736 120 E HN 0.409 nan 8.360 nan 0.000 0.460 121 R N -0.840 119.695 120.500 0.059 0.000 2.200 121 R HA -0.184 4.156 4.340 0.000 0.000 0.234 121 R C 1.198 177.401 176.300 -0.161 0.000 1.127 121 R CA 1.697 57.755 56.100 -0.069 0.000 0.989 121 R CB -0.534 29.655 30.300 -0.185 0.000 0.869 121 R HN 0.286 nan 8.270 nan 0.000 0.459 122 Y N 0.925 121.209 120.300 -0.026 0.000 2.457 122 Y HA 0.329 4.879 4.550 -0.000 0.000 0.263 122 Y C 0.546 176.401 175.900 -0.076 0.000 1.164 122 Y CA -0.289 57.781 58.100 -0.050 0.000 1.274 122 Y CB 0.533 38.952 38.460 -0.070 0.000 1.097 122 Y HN -0.075 nan 8.280 nan 0.000 0.523 123 L N 1.440 122.684 121.223 0.035 0.000 2.334 123 L HA 0.460 4.800 4.340 0.000 0.000 0.275 123 L C -0.441 176.392 176.870 -0.062 0.000 1.036 123 L CA -0.743 54.000 54.840 -0.161 0.000 0.807 123 L CB 1.643 43.384 42.059 -0.531 0.000 1.231 123 L HN 0.123 nan 8.230 nan 0.000 0.438 124 E N 0.995 121.096 120.200 -0.165 0.000 2.352 124 E HA 0.358 4.708 4.350 0.000 0.000 0.280 124 E C -1.486 175.073 176.600 -0.068 0.000 0.930 124 E CA -1.168 55.251 56.400 0.032 0.000 0.765 124 E CB 1.637 31.354 29.700 0.029 0.000 1.219 124 E HN 0.153 nan 8.360 nan 0.000 0.434 125 K N 1.452 121.920 120.400 0.113 0.000 2.511 125 K HA 0.167 4.487 4.320 0.000 0.000 0.280 125 K C 0.074 176.660 176.600 -0.023 0.000 1.008 125 K CA 0.416 56.737 56.287 0.057 0.000 1.050 125 K CB 0.846 33.425 32.500 0.131 0.000 0.889 125 K HN 0.674 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.782 122.820 -0.063 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 126 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486