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 1oo2_1_A DATA FIRST_RESID 9 DATA SEQUENCE RCPLMVKILD AVKGTPAGSV ALKVSQKTAD GGWTQIATGV TDATGEIHNL DATA SEQUENCE ITEQQFPAGV YRVEFDTKAY WTNQGSTPFH EVAEVVFDAH PEGHGHYTLA DATA SEQUENCE LLLSPFSYTT TAVVSS 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.252 176.300 -0.079 0.000 0.893 9 R CA 0.000 56.148 56.100 0.080 0.000 0.921 9 R CB 0.000 30.369 30.300 0.115 0.000 0.687 10 C N 2.056 121.285 119.300 -0.118 0.000 2.373 10 C HA 0.262 4.722 4.460 -0.001 0.000 0.354 10 C C -0.543 174.173 174.990 -0.457 0.000 1.249 10 C CA -1.451 57.434 59.018 -0.222 0.000 1.784 10 C CB 1.118 28.794 27.740 -0.106 0.000 2.408 10 C HN 0.404 nan 8.230 nan 0.000 0.542 11 P HA -0.081 nan 4.420 nan 0.000 0.219 11 P C 0.064 177.111 177.300 -0.421 0.000 1.146 11 P CA 1.120 63.837 63.100 -0.638 0.000 0.808 11 P CB 0.291 31.726 31.700 -0.440 0.000 0.779 12 L N -0.878 120.081 121.223 -0.439 0.000 2.441 12 L HA 0.481 4.820 4.340 -0.001 0.000 0.270 12 L C -0.886 175.886 176.870 -0.164 0.000 0.973 12 L CA -0.672 53.970 54.840 -0.331 0.000 0.842 12 L CB 1.443 43.156 42.059 -0.577 0.000 1.239 12 L HN -0.256 nan 8.230 nan 0.000 0.406 13 M N 4.983 124.545 119.600 -0.063 0.000 2.644 13 M HA 0.782 5.262 4.480 -0.001 0.000 0.304 13 M C -0.817 175.485 176.300 0.003 0.000 1.215 13 M CA -1.059 54.225 55.300 -0.028 0.000 0.871 13 M CB 2.472 35.073 32.600 0.002 0.000 1.740 13 M HN 0.415 nan 8.290 nan 0.000 0.464 14 V N -0.387 119.531 119.914 0.007 0.000 2.960 14 V HA 0.904 5.024 4.120 -0.001 0.000 0.315 14 V C -1.302 174.789 176.094 -0.005 0.000 1.087 14 V CA -0.712 61.613 62.300 0.041 0.000 0.982 14 V CB 2.068 33.978 31.823 0.144 0.000 1.039 14 V HN 0.844 nan 8.190 nan 0.000 0.437 15 K N 3.360 123.744 120.400 -0.027 0.000 2.668 15 K HA 0.654 4.973 4.320 -0.001 0.000 0.246 15 K C -1.462 175.077 176.600 -0.101 0.000 0.976 15 K CA -0.418 55.837 56.287 -0.053 0.000 0.902 15 K CB 0.998 33.476 32.500 -0.036 0.000 1.172 15 K HN 0.859 nan 8.250 nan 0.000 0.452 16 I N 5.909 126.403 120.570 -0.127 0.000 2.354 16 I HA 0.437 4.607 4.170 -0.001 0.000 0.292 16 I C -0.413 175.603 176.117 -0.168 0.000 0.989 16 I CA -1.034 60.146 61.300 -0.200 0.000 1.188 16 I CB 1.142 38.982 38.000 -0.266 0.000 1.342 16 I HN 0.342 nan 8.210 nan 0.000 0.457 17 L N 4.669 125.805 121.223 -0.145 0.000 2.342 17 L HA 0.510 4.849 4.340 -0.001 0.000 0.271 17 L C -0.560 176.272 176.870 -0.065 0.000 1.008 17 L CA -0.762 54.027 54.840 -0.084 0.000 0.818 17 L CB 2.148 44.187 42.059 -0.034 0.000 1.296 17 L HN 0.525 nan 8.230 nan 0.000 0.427 18 D N 1.361 121.758 120.400 -0.005 0.000 2.329 18 D HA 0.356 4.996 4.640 -0.001 0.000 0.232 18 D C 0.329 176.735 176.300 0.178 0.000 1.088 18 D CA -0.340 53.726 54.000 0.109 0.000 0.835 18 D CB 2.235 43.116 40.800 0.135 0.000 1.078 18 D HN 0.622 nan 8.370 nan 0.000 0.495 19 A N 3.335 126.298 122.820 0.239 0.000 2.238 19 A HA 0.088 4.408 4.320 -0.001 0.000 0.208 19 A C 1.731 179.424 177.584 0.182 0.000 1.177 19 A CA 0.226 52.368 52.037 0.175 0.000 0.804 19 A CB 0.204 19.294 19.000 0.150 0.000 0.823 19 A HN 0.477 nan 8.150 nan 0.000 0.482 20 V N -0.841 119.236 119.914 0.272 0.000 2.575 20 V HA -0.012 4.108 4.120 -0.001 0.000 0.242 20 V C 2.220 178.415 176.094 0.168 0.000 1.045 20 V CA 1.622 64.051 62.300 0.215 0.000 1.065 20 V CB -0.189 31.809 31.823 0.291 0.000 0.717 20 V HN 0.266 nan 8.190 nan 0.000 0.467 21 K N 0.330 120.841 120.400 0.184 0.000 2.323 21 K HA 0.293 4.612 4.320 -0.001 0.000 0.197 21 K C 1.325 177.980 176.600 0.091 0.000 1.043 21 K CA 0.527 56.890 56.287 0.126 0.000 0.997 21 K CB -0.225 32.352 32.500 0.128 0.000 0.807 21 K HN 0.469 nan 8.250 nan 0.000 0.497 22 G N 1.900 110.756 108.800 0.093 0.000 2.272 22 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 22 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 22 G C 0.058 174.989 174.900 0.050 0.000 1.067 22 G CA 0.801 45.939 45.100 0.064 0.000 0.902 22 G HN 0.426 nan 8.290 nan 0.000 0.500 23 T N -3.154 111.432 114.554 0.053 0.000 2.883 23 T HA 0.783 5.132 4.350 -0.001 0.000 0.296 23 T C -3.038 171.673 174.700 0.019 0.000 1.117 23 T CA -1.759 60.362 62.100 0.037 0.000 1.006 23 T CB 3.177 72.071 68.868 0.043 0.000 1.191 23 T HN 0.000 nan 8.240 nan 0.000 0.508 24 P HA 0.392 nan 4.420 nan 0.000 0.269 24 P C -0.895 176.379 177.300 -0.042 0.000 1.217 24 P CA -0.379 62.702 63.100 -0.031 0.000 0.783 24 P CB 0.170 31.853 31.700 -0.028 0.000 0.898 25 A N 2.444 125.186 122.820 -0.131 0.000 2.391 25 A HA 0.562 4.882 4.320 -0.001 0.000 0.316 25 A C 0.733 178.229 177.584 -0.147 0.000 1.381 25 A CA -0.173 51.721 52.037 -0.239 0.000 0.998 25 A CB -0.688 17.891 19.000 -0.700 0.000 1.147 25 A HN 0.582 nan 8.150 nan 0.000 0.545 26 G N 0.179 108.990 108.800 0.019 0.000 2.476 26 G HA2 0.460 4.419 3.960 -0.001 0.000 0.286 26 G HA3 0.460 4.419 3.960 -0.001 0.000 0.286 26 G C 0.561 175.503 174.900 0.071 0.000 1.177 26 G CA 0.288 45.399 45.100 0.018 0.000 0.870 26 G HN 1.390 nan 8.290 nan 0.000 0.528 27 S N -1.965 113.750 115.700 0.025 0.000 3.382 27 S HA -0.195 4.274 4.470 -0.001 0.000 0.293 27 S C 0.426 175.058 174.600 0.053 0.000 1.262 27 S CA 0.558 58.780 58.200 0.036 0.000 0.969 27 S CB -1.634 61.592 63.200 0.044 0.000 1.136 27 S HN 0.789 nan 8.310 nan 0.000 0.635 28 V N 1.789 121.706 119.914 0.004 0.000 2.455 28 V HA 0.596 4.715 4.120 -0.001 0.000 0.273 28 V C 0.784 176.870 176.094 -0.013 0.000 1.045 28 V CA 0.144 62.432 62.300 -0.020 0.000 0.976 28 V CB 0.921 32.660 31.823 -0.140 0.000 0.993 28 V HN 0.608 nan 8.190 nan 0.000 0.475 29 A N 6.714 129.529 122.820 -0.009 0.000 2.354 29 A HA 0.819 5.138 4.320 -0.001 0.000 0.269 29 A C -0.490 177.053 177.584 -0.068 0.000 1.109 29 A CA -0.280 51.736 52.037 -0.036 0.000 0.800 29 A CB 0.445 19.426 19.000 -0.031 0.000 1.045 29 A HN 1.072 nan 8.150 nan 0.000 0.489 30 L N -0.995 120.152 121.223 -0.126 0.000 2.479 30 L HA 0.939 5.279 4.340 -0.001 0.000 0.255 30 L C -0.917 175.820 176.870 -0.222 0.000 1.026 30 L CA -0.979 53.710 54.840 -0.251 0.000 0.842 30 L CB 1.878 43.665 42.059 -0.453 0.000 1.444 30 L HN 0.428 nan 8.230 nan 0.000 0.409 31 K N 0.765 121.008 120.400 -0.263 0.000 2.397 31 K HA 0.781 5.100 4.320 -0.001 0.000 0.253 31 K C -1.460 175.025 176.600 -0.191 0.000 0.932 31 K CA -0.520 55.658 56.287 -0.181 0.000 0.795 31 K CB 2.563 34.978 32.500 -0.142 0.000 1.159 31 K HN 0.499 nan 8.250 nan 0.000 0.424 32 V N 2.363 122.211 119.914 -0.110 0.000 2.370 32 V HA 0.488 4.608 4.120 -0.001 0.000 0.283 32 V C -0.528 175.591 176.094 0.040 0.000 1.023 32 V CA -0.552 61.726 62.300 -0.036 0.000 0.857 32 V CB 1.447 33.266 31.823 -0.007 0.000 0.985 32 V HN 0.767 nan 8.190 nan 0.000 0.443 33 S N 3.709 119.455 115.700 0.077 0.000 2.568 33 S HA 0.590 5.059 4.470 -0.001 0.000 0.293 33 S C -0.846 173.906 174.600 0.253 0.000 1.089 33 S CA -0.661 57.628 58.200 0.149 0.000 0.945 33 S CB 2.124 65.386 63.200 0.103 0.000 1.077 33 S HN 0.782 nan 8.310 nan 0.000 0.485 34 Q N 1.530 121.424 119.800 0.157 0.000 2.337 34 Q HA 0.380 4.720 4.340 -0.001 0.000 0.266 34 Q C -0.988 174.896 176.000 -0.194 0.000 1.023 34 Q CA -0.690 54.989 55.803 -0.206 0.000 0.829 34 Q CB 1.253 29.800 28.738 -0.318 0.000 1.306 34 Q HN 0.571 nan 8.270 nan 0.000 0.449 35 K N 1.983 122.070 120.400 -0.521 0.000 2.401 35 K HA 0.112 4.432 4.320 -0.001 0.000 0.278 35 K C -0.299 175.965 176.600 -0.560 0.000 1.018 35 K CA 0.185 55.920 56.287 -0.920 0.000 0.981 35 K CB 0.599 32.476 32.500 -1.038 0.000 0.933 35 K HN 0.744 nan 8.250 nan 0.000 0.477 36 T N 0.334 114.587 114.554 -0.503 0.000 2.923 36 T HA 0.420 4.770 4.350 -0.001 0.000 0.281 36 T C 1.261 175.795 174.700 -0.278 0.000 0.995 36 T CA -0.354 61.561 62.100 -0.308 0.000 0.985 36 T CB 1.552 70.292 68.868 -0.214 0.000 1.114 36 T HN 0.525 nan 8.240 nan 0.000 0.548 37 A N 0.936 123.640 122.820 -0.194 0.000 1.902 37 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 37 A C 1.721 179.213 177.584 -0.154 0.000 1.181 37 A CA 1.896 53.837 52.037 -0.160 0.000 0.623 37 A CB -1.281 17.650 19.000 -0.115 0.000 0.818 37 A HN 0.975 nan 8.150 nan 0.000 0.443 38 D N -2.253 118.060 120.400 -0.145 0.000 2.352 38 D HA 0.306 4.946 4.640 -0.001 0.000 0.232 38 D C 1.148 177.357 176.300 -0.151 0.000 1.055 38 D CA 0.959 54.885 54.000 -0.122 0.000 0.891 38 D CB -0.484 40.261 40.800 -0.092 0.000 0.897 38 D HN 0.756 nan 8.370 nan 0.000 0.529 39 G N -1.119 107.544 108.800 -0.227 0.000 2.195 39 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 39 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 39 G C 0.721 175.376 174.900 -0.408 0.000 0.984 39 G CA 0.006 44.933 45.100 -0.289 0.000 0.633 39 G HN 0.798 nan 8.290 nan 0.000 0.525 40 G N -1.096 107.509 108.800 -0.326 0.000 2.553 40 G HA2 0.447 4.407 3.960 -0.001 0.000 0.278 40 G HA3 0.447 4.407 3.960 -0.001 0.000 0.278 40 G C -0.382 174.208 174.900 -0.517 0.000 1.349 40 G CA -0.320 44.611 45.100 -0.282 0.000 1.037 40 G HN 0.413 nan 8.290 nan 0.000 0.508 41 W N -1.770 119.490 121.300 -0.067 0.000 2.702 41 W HA 0.549 5.209 4.660 -0.001 0.000 0.331 41 W C -0.018 176.460 176.519 -0.068 0.000 1.049 41 W CA -0.594 56.703 57.345 -0.080 0.000 1.230 41 W CB 2.355 31.774 29.460 -0.069 0.000 1.408 41 W HN 0.496 nan 8.180 nan 0.000 0.492 42 T N 3.051 117.690 114.554 0.141 0.000 2.792 42 T HA 0.204 4.553 4.350 -0.001 0.000 0.280 42 T C -0.588 174.168 174.700 0.094 0.000 0.990 42 T CA -0.539 61.608 62.100 0.079 0.000 0.960 42 T CB 0.868 69.745 68.868 0.014 0.000 0.939 42 T HN 0.476 nan 8.240 nan 0.000 0.439 43 Q N 4.578 124.420 119.800 0.069 0.000 2.297 43 Q HA 0.269 4.608 4.340 -0.001 0.000 0.267 43 Q C 0.960 176.989 176.000 0.049 0.000 1.006 43 Q CA -0.091 55.742 55.803 0.050 0.000 0.896 43 Q CB 0.415 29.164 28.738 0.019 0.000 1.186 43 Q HN 0.868 nan 8.270 nan 0.000 0.392 44 I N 0.356 120.965 120.570 0.066 0.000 4.181 44 I HA 0.585 4.754 4.170 -0.001 0.000 0.331 44 I C 0.096 176.237 176.117 0.041 0.000 1.312 44 I CA -0.320 61.022 61.300 0.068 0.000 1.146 44 I CB 0.770 38.846 38.000 0.126 0.000 1.074 44 I HN 0.415 nan 8.210 nan 0.000 0.402 45 A N 1.158 123.989 122.820 0.018 0.000 2.605 45 A HA 0.726 5.046 4.320 -0.001 0.000 0.294 45 A C -0.410 177.151 177.584 -0.039 0.000 1.062 45 A CA 0.034 52.064 52.037 -0.012 0.000 0.682 45 A CB 1.128 20.115 19.000 -0.021 0.000 1.278 45 A HN 0.309 nan 8.150 nan 0.000 0.410 46 T N -1.389 113.137 114.554 -0.047 0.000 2.896 46 T HA 0.951 5.300 4.350 -0.001 0.000 0.297 46 T C -0.041 174.619 174.700 -0.066 0.000 1.108 46 T CA -0.156 61.905 62.100 -0.065 0.000 1.004 46 T CB 1.759 70.595 68.868 -0.053 0.000 1.159 46 T HN 2.380 nan 8.240 nan 0.000 0.499 47 G N -0.392 108.360 108.800 -0.079 0.000 2.550 47 G HA2 0.582 4.541 3.960 -0.001 0.000 0.293 47 G HA3 0.582 4.541 3.960 -0.001 0.000 0.293 47 G C -2.062 172.798 174.900 -0.067 0.000 1.402 47 G CA -0.644 44.414 45.100 -0.070 0.000 0.784 47 G HN 1.041 nan 8.290 nan 0.000 0.482 48 V N 1.001 120.881 119.914 -0.057 0.000 2.623 48 V HA 0.559 4.678 4.120 -0.001 0.000 0.304 48 V C 0.573 176.634 176.094 -0.055 0.000 1.054 48 V CA -0.403 61.868 62.300 -0.047 0.000 0.882 48 V CB 1.529 33.332 31.823 -0.032 0.000 1.002 48 V HN 1.251 nan 8.190 nan 0.000 0.424 49 T N 0.824 115.345 114.554 -0.055 0.000 2.932 49 T HA 0.272 4.622 4.350 -0.001 0.000 0.312 49 T C 0.015 174.675 174.700 -0.066 0.000 1.071 49 T CA -0.482 61.573 62.100 -0.075 0.000 1.128 49 T CB 0.674 69.495 68.868 -0.079 0.000 0.984 49 T HN 0.824 nan 8.240 nan 0.000 0.549 50 D N 1.423 121.769 120.400 -0.090 0.000 2.440 50 D HA 0.405 5.044 4.640 -0.001 0.000 0.269 50 D C 1.371 177.647 176.300 -0.040 0.000 1.249 50 D CA -0.434 53.530 54.000 -0.060 0.000 1.055 50 D CB -0.025 40.733 40.800 -0.069 0.000 1.104 50 D HN 0.596 nan 8.370 nan 0.000 0.561 51 A N -1.115 121.695 122.820 -0.017 0.000 2.209 51 A HA 0.006 4.326 4.320 -0.001 0.000 0.212 51 A C 1.704 179.283 177.584 -0.008 0.000 1.158 51 A CA 1.485 53.519 52.037 -0.005 0.000 0.742 51 A CB -1.142 17.861 19.000 0.006 0.000 0.790 51 A HN 0.678 nan 8.150 nan 0.000 0.472 52 T N -4.655 109.889 114.554 -0.016 0.000 3.107 52 T HA 0.399 4.748 4.350 -0.001 0.000 0.249 52 T C 1.264 175.939 174.700 -0.042 0.000 1.096 52 T CA 0.915 63.006 62.100 -0.014 0.000 1.012 52 T CB -0.103 68.774 68.868 0.014 0.000 0.977 52 T HN 1.562 nan 8.240 nan 0.000 0.527 53 G N 0.949 109.710 108.800 -0.064 0.000 2.160 53 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.251 53 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.251 53 G C -0.344 174.498 174.900 -0.096 0.000 1.008 53 G CA 0.221 45.268 45.100 -0.089 0.000 0.724 53 G HN 0.676 nan 8.290 nan 0.000 0.514 54 E N -1.270 118.851 120.200 -0.131 0.000 2.359 54 E HA 0.721 5.070 4.350 -0.001 0.000 0.266 54 E C -0.932 175.503 176.600 -0.274 0.000 0.920 54 E CA -1.219 55.070 56.400 -0.185 0.000 0.788 54 E CB 2.185 31.752 29.700 -0.222 0.000 1.279 54 E HN 0.319 nan 8.360 nan 0.000 0.438 55 I N 1.554 121.966 120.570 -0.264 0.000 2.468 55 I HA 0.191 4.360 4.170 -0.001 0.000 0.284 55 I C -1.136 174.832 176.117 -0.249 0.000 1.038 55 I CA -0.522 60.616 61.300 -0.271 0.000 1.083 55 I CB 0.522 38.438 38.000 -0.139 0.000 1.223 55 I HN 0.451 nan 8.210 nan 0.000 0.443 56 H N 6.160 125.211 119.070 -0.032 0.000 2.629 56 H HA 0.310 4.865 4.556 -0.001 0.000 0.357 56 H C 0.309 175.610 175.328 -0.044 0.000 1.121 56 H CA 0.350 56.376 56.048 -0.037 0.000 1.406 56 H CB 0.339 30.084 29.762 -0.027 0.000 1.456 56 H HN 0.679 nan 8.280 nan 0.000 0.579 57 N N 0.599 119.344 118.700 0.074 0.000 2.740 57 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 57 N C 1.060 176.553 175.510 -0.028 0.000 1.062 57 N CA 0.301 53.356 53.050 0.008 0.000 0.704 57 N CB -1.006 37.494 38.487 0.022 0.000 0.968 57 N HN 0.526 nan 8.380 nan 0.000 0.547 58 L N -0.471 120.718 121.223 -0.057 0.000 1.989 58 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 58 L C 1.028 177.849 176.870 -0.081 0.000 1.071 58 L CA 1.737 56.529 54.840 -0.080 0.000 0.749 58 L CB 0.023 42.015 42.059 -0.110 0.000 0.890 58 L HN 0.502 nan 8.230 nan 0.000 0.431 59 I N -5.462 115.040 120.570 -0.113 0.000 3.095 59 I HA 0.388 4.557 4.170 -0.001 0.000 0.310 59 I C -0.148 175.911 176.117 -0.097 0.000 1.196 59 I CA -0.589 60.655 61.300 -0.093 0.000 0.985 59 I CB 1.820 39.756 38.000 -0.106 0.000 1.250 59 I HN -0.139 nan 8.210 nan 0.000 0.446 60 T N -1.509 113.022 114.554 -0.038 0.000 2.912 60 T HA 0.421 4.771 4.350 -0.001 0.000 0.280 60 T C 0.732 175.443 174.700 0.018 0.000 0.989 60 T CA -0.295 61.794 62.100 -0.018 0.000 0.995 60 T CB 1.496 70.370 68.868 0.011 0.000 1.077 60 T HN 0.800 nan 8.240 nan 0.000 0.531 61 E N 0.404 120.625 120.200 0.034 0.000 2.086 61 E HA -0.274 4.076 4.350 -0.001 0.000 0.200 61 E C 2.031 178.711 176.600 0.132 0.000 1.012 61 E CA 1.941 58.400 56.400 0.098 0.000 0.812 61 E CB -0.072 29.688 29.700 0.100 0.000 0.743 61 E HN 0.712 nan 8.360 nan 0.000 0.453 62 Q N -0.279 119.578 119.800 0.095 0.000 2.297 62 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 62 Q C 1.366 177.430 176.000 0.105 0.000 0.962 62 Q CA 0.975 56.831 55.803 0.088 0.000 0.879 62 Q CB 0.057 28.832 28.738 0.062 0.000 0.947 62 Q HN 0.371 nan 8.270 nan 0.000 0.462 63 Q N -0.833 119.041 119.800 0.123 0.000 2.246 63 Q HA 0.147 4.487 4.340 -0.001 0.000 0.202 63 Q C -0.484 175.683 176.000 0.277 0.000 0.883 63 Q CA -0.071 55.824 55.803 0.154 0.000 0.952 63 Q CB 0.284 29.093 28.738 0.118 0.000 1.078 63 Q HN 0.135 nan 8.270 nan 0.000 0.493 64 F N 3.191 123.167 119.950 0.043 0.000 2.530 64 F HA 0.396 4.922 4.527 -0.001 0.000 0.318 64 F C -2.407 173.443 175.800 0.084 0.000 1.356 64 F CA -3.177 54.833 58.000 0.017 0.000 1.135 64 F CB 0.761 39.709 39.000 -0.087 0.000 1.315 64 F HN -0.024 nan 8.300 nan 0.000 0.549 65 P HA 0.288 nan 4.420 nan 0.000 0.275 65 P C -0.457 176.761 177.300 -0.137 0.000 1.266 65 P CA -0.421 62.660 63.100 -0.031 0.000 0.793 65 P CB 0.761 32.462 31.700 0.001 0.000 1.074 66 A N -0.245 122.510 122.820 -0.108 0.000 2.520 66 A HA 0.509 4.828 4.320 -0.001 0.000 0.235 66 A C 0.753 178.246 177.584 -0.152 0.000 1.065 66 A CA 1.027 52.986 52.037 -0.131 0.000 0.764 66 A CB -1.127 17.842 19.000 -0.053 0.000 1.002 66 A HN 0.942 nan 8.150 nan 0.000 0.502 67 G N -0.771 107.906 108.800 -0.206 0.000 2.368 67 G HA2 0.438 4.398 3.960 -0.001 0.000 0.302 67 G HA3 0.438 4.398 3.960 -0.001 0.000 0.302 67 G C -1.166 173.516 174.900 -0.364 0.000 1.329 67 G CA -0.288 44.634 45.100 -0.296 0.000 0.935 67 G HN 1.302 nan 8.290 nan 0.000 0.590 68 V N 0.512 120.164 119.914 -0.437 0.000 2.509 68 V HA 0.664 4.783 4.120 -0.001 0.000 0.284 68 V C -0.569 175.236 176.094 -0.483 0.000 1.047 68 V CA -0.200 61.891 62.300 -0.349 0.000 0.952 68 V CB 0.752 32.442 31.823 -0.222 0.000 0.988 68 V HN 0.606 nan 8.190 nan 0.000 0.469 69 Y N 3.008 123.096 120.300 -0.353 0.000 2.536 69 Y HA 0.708 5.258 4.550 -0.001 0.000 0.347 69 Y C 0.147 175.935 175.900 -0.187 0.000 1.000 69 Y CA -0.936 57.010 58.100 -0.256 0.000 1.051 69 Y CB 1.940 40.099 38.460 -0.502 0.000 1.259 69 Y HN 0.543 nan 8.280 nan 0.000 0.468 70 R N 1.527 122.060 120.500 0.055 0.000 2.575 70 R HA 0.797 5.137 4.340 -0.001 0.000 0.293 70 R C -2.412 173.844 176.300 -0.073 0.000 0.983 70 R CA -0.633 55.379 56.100 -0.147 0.000 0.887 70 R CB 1.505 31.386 30.300 -0.699 0.000 1.184 70 R HN 0.569 nan 8.270 nan 0.000 0.445 71 V N 4.045 123.944 119.914 -0.024 0.000 2.378 71 V HA 0.295 4.414 4.120 -0.001 0.000 0.288 71 V C -0.350 175.561 176.094 -0.306 0.000 1.016 71 V CA -0.659 61.524 62.300 -0.195 0.000 0.840 71 V CB 1.421 33.135 31.823 -0.182 0.000 0.994 71 V HN 0.799 nan 8.190 nan 0.000 0.431 72 E N 4.622 124.593 120.200 -0.383 0.000 2.133 72 E HA 0.502 4.852 4.350 -0.001 0.000 0.274 72 E C -1.628 174.744 176.600 -0.380 0.000 0.930 72 E CA -0.545 55.690 56.400 -0.275 0.000 0.770 72 E CB 0.972 30.549 29.700 -0.205 0.000 1.104 72 E HN 0.518 nan 8.360 nan 0.000 0.403 73 F N 2.869 122.737 119.950 -0.138 0.000 2.427 73 F HA 0.163 4.690 4.527 -0.001 0.000 0.346 73 F C 0.512 176.231 175.800 -0.135 0.000 1.120 73 F CA -0.941 56.968 58.000 -0.151 0.000 1.033 73 F CB 1.242 40.118 39.000 -0.207 0.000 1.126 73 F HN 0.404 nan 8.300 nan 0.000 0.462 74 D N 2.226 122.652 120.400 0.044 0.000 2.558 74 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 74 D C 1.311 177.637 176.300 0.043 0.000 1.143 74 D CA -0.035 53.980 54.000 0.024 0.000 1.010 74 D CB 0.300 41.102 40.800 0.004 0.000 1.068 74 D HN 0.631 nan 8.370 nan 0.000 0.511 75 T N -0.396 114.186 114.554 0.047 0.000 2.995 75 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 75 T C 1.765 176.583 174.700 0.197 0.000 1.091 75 T CA 0.611 62.752 62.100 0.067 0.000 1.128 75 T CB 0.056 68.968 68.868 0.075 0.000 0.891 75 T HN 0.256 nan 8.240 nan 0.000 0.492 76 K N 1.511 122.015 120.400 0.172 0.000 2.026 76 K HA 0.031 4.351 4.320 -0.001 0.000 0.208 76 K C 2.589 179.284 176.600 0.159 0.000 1.048 76 K CA 1.231 57.632 56.287 0.189 0.000 0.929 76 K CB -0.581 31.978 32.500 0.098 0.000 0.713 76 K HN 0.396 nan 8.250 nan 0.000 0.439 77 A N 0.198 123.077 122.820 0.097 0.000 1.930 77 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 77 A C 2.026 179.632 177.584 0.038 0.000 1.175 77 A CA 1.316 53.389 52.037 0.059 0.000 0.627 77 A CB -0.870 18.151 19.000 0.036 0.000 0.815 77 A HN 0.579 nan 8.150 nan 0.000 0.443 78 Y N -0.918 119.322 120.300 -0.099 0.000 2.114 78 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 78 Y C 2.109 177.869 175.900 -0.234 0.000 1.165 78 Y CA 2.115 60.067 58.100 -0.245 0.000 1.148 78 Y CB -0.481 37.720 38.460 -0.432 0.000 0.972 78 Y HN 0.469 nan 8.280 nan 0.000 0.504 79 W N -0.383 120.955 121.300 0.063 0.000 2.409 79 W HA -0.122 4.537 4.660 -0.001 0.000 0.299 79 W C 2.545 179.027 176.519 -0.062 0.000 1.203 79 W CA 1.526 58.862 57.345 -0.015 0.000 1.298 79 W CB -0.684 28.840 29.460 0.107 0.000 1.127 79 W HN -0.131 nan 8.180 nan 0.000 0.528 80 T N 0.454 115.121 114.554 0.187 0.000 2.788 80 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 80 T C 1.369 176.090 174.700 0.034 0.000 1.044 80 T CA 1.443 63.608 62.100 0.107 0.000 1.139 80 T CB -0.409 68.507 68.868 0.079 0.000 0.867 80 T HN 0.065 nan 8.240 nan 0.000 0.454 81 N N 1.111 119.792 118.700 -0.032 0.000 2.459 81 N HA -0.006 4.734 4.740 -0.001 0.000 0.181 81 N C 1.708 177.150 175.510 -0.113 0.000 1.046 81 N CA 0.530 53.533 53.050 -0.077 0.000 0.904 81 N CB -0.102 38.320 38.487 -0.108 0.000 0.964 81 N HN 0.394 nan 8.380 nan 0.000 0.444 82 Q N -0.424 119.287 119.800 -0.149 0.000 2.403 82 Q HA 0.165 4.504 4.340 -0.001 0.000 0.203 82 Q C 0.665 176.682 176.000 0.028 0.000 0.932 82 Q CA 0.251 55.993 55.803 -0.102 0.000 0.945 82 Q CB 0.298 28.947 28.738 -0.149 0.000 1.045 82 Q HN 0.388 nan 8.270 nan 0.000 0.511 83 G N 1.056 109.883 108.800 0.045 0.000 2.136 83 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.242 83 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.242 83 G C 0.040 174.997 174.900 0.096 0.000 0.989 83 G CA 0.432 45.568 45.100 0.060 0.000 0.682 83 G HN 0.279 nan 8.290 nan 0.000 0.522 84 S N -0.495 115.300 115.700 0.160 0.000 2.593 84 S HA 0.706 5.176 4.470 -0.001 0.000 0.297 84 S C 0.162 174.852 174.600 0.149 0.000 1.112 84 S CA -0.271 58.019 58.200 0.150 0.000 1.043 84 S CB 1.893 65.192 63.200 0.165 0.000 1.054 84 S HN 0.291 nan 8.310 nan 0.000 0.516 85 T N 4.978 119.601 114.554 0.115 0.000 2.781 85 T HA 0.433 4.782 4.350 -0.001 0.000 0.305 85 T C -2.160 172.597 174.700 0.095 0.000 1.001 85 T CA -1.055 61.112 62.100 0.112 0.000 0.950 85 T CB 0.574 69.507 68.868 0.109 0.000 0.955 85 T HN 0.404 nan 8.240 nan 0.000 0.471 86 P HA 0.350 nan 4.420 nan 0.000 0.281 86 P C 0.498 177.565 177.300 -0.388 0.000 1.281 86 P CA -0.749 62.257 63.100 -0.158 0.000 0.811 86 P CB 1.159 32.898 31.700 0.065 0.000 1.154 87 F N 0.329 119.713 119.950 -0.944 0.000 2.147 87 F HA 0.068 4.595 4.527 0.000 0.000 0.291 87 F C 0.969 176.467 175.800 -0.503 0.000 1.093 87 F CA 0.889 58.292 58.000 -0.995 0.000 1.263 87 F CB -0.752 37.388 39.000 -1.433 0.000 1.036 87 F HN 0.277 nan 8.300 nan 0.000 0.481 88 H N 0.630 119.596 119.070 -0.173 0.000 2.562 88 H HA 0.145 4.700 4.556 -0.001 0.000 0.352 88 H C 1.239 176.507 175.328 -0.100 0.000 1.125 88 H CA 0.012 55.981 56.048 -0.131 0.000 1.379 88 H CB 0.717 30.588 29.762 0.181 0.000 1.464 88 H HN 0.091 nan 8.280 nan 0.000 0.563 89 E N 1.283 121.483 120.200 0.001 0.000 2.112 89 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 89 E C 0.287 176.914 176.600 0.044 0.000 0.979 89 E CA 0.831 57.230 56.400 -0.002 0.000 0.814 89 E CB 0.325 30.005 29.700 -0.035 0.000 0.762 89 E HN 0.426 nan 8.360 nan 0.000 0.460 90 V N -4.144 115.810 119.914 0.066 0.000 3.258 90 V HA 0.780 4.899 4.120 -0.001 0.000 0.299 90 V C -1.352 174.727 176.094 -0.025 0.000 1.376 90 V CA -1.025 61.290 62.300 0.025 0.000 1.063 90 V CB 1.696 33.518 31.823 -0.001 0.000 1.103 90 V HN -0.057 nan 8.190 nan 0.000 0.451 91 A N 1.057 123.799 122.820 -0.129 0.000 2.330 91 A HA 0.873 5.193 4.320 -0.001 0.000 0.313 91 A C -0.462 177.107 177.584 -0.025 0.000 1.124 91 A CA -0.539 51.287 52.037 -0.352 0.000 0.774 91 A CB 1.046 19.382 19.000 -1.106 0.000 1.198 91 A HN 0.843 nan 8.150 nan 0.000 0.465 92 E N 1.517 121.740 120.200 0.039 0.000 2.183 92 E HA 0.510 4.860 4.350 -0.001 0.000 0.271 92 E C -1.194 175.499 176.600 0.155 0.000 0.919 92 E CA -0.667 55.782 56.400 0.081 0.000 0.781 92 E CB 2.362 32.071 29.700 0.015 0.000 1.140 92 E HN 0.310 nan 8.360 nan 0.000 0.402 93 V N 2.781 122.816 119.914 0.201 0.000 2.407 93 V HA 0.278 4.397 4.120 -0.001 0.000 0.291 93 V C -0.313 175.954 176.094 0.287 0.000 1.018 93 V CA -0.808 61.646 62.300 0.257 0.000 0.842 93 V CB 1.771 33.790 31.823 0.326 0.000 0.996 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.518 126.598 119.914 0.276 0.000 2.448 94 V HA 0.729 4.848 4.120 -0.001 0.000 0.295 94 V C -0.566 175.755 176.094 0.378 0.000 1.025 94 V CA -0.551 61.900 62.300 0.252 0.000 0.859 94 V CB 1.248 33.161 31.823 0.150 0.000 0.988 94 V HN 0.818 nan 8.190 nan 0.000 0.431 95 F N 0.984 121.015 119.950 0.135 0.000 2.654 95 F HA 0.725 5.251 4.527 -0.001 0.000 0.308 95 F C -1.064 174.777 175.800 0.069 0.000 1.108 95 F CA -1.331 56.730 58.000 0.102 0.000 0.957 95 F CB 1.452 40.506 39.000 0.088 0.000 1.309 95 F HN 0.360 nan 8.300 nan 0.000 0.446 96 D N 1.908 122.360 120.400 0.087 0.000 2.277 96 D HA 0.572 5.212 4.640 -0.001 0.000 0.249 96 D C -0.659 175.522 176.300 -0.198 0.000 1.134 96 D CA 0.183 54.105 54.000 -0.129 0.000 0.863 96 D CB 1.690 42.434 40.800 -0.094 0.000 1.143 96 D HN 0.966 nan 8.370 nan 0.000 0.458 97 A N 3.699 126.303 122.820 -0.360 0.000 2.312 97 A HA 0.556 4.875 4.320 -0.001 0.000 0.326 97 A C -0.365 176.976 177.584 -0.404 0.000 1.172 97 A CA -0.277 51.548 52.037 -0.355 0.000 0.821 97 A CB 0.746 19.368 19.000 -0.630 0.000 1.166 97 A HN 0.834 nan 8.150 nan 0.000 0.493 98 H N 0.573 119.781 119.070 0.231 0.000 2.162 98 H HA 0.221 4.777 4.556 -0.001 0.000 0.228 98 H C -1.867 173.556 175.328 0.159 0.000 0.941 98 H CA -0.075 56.064 56.048 0.152 0.000 1.213 98 H CB -1.316 28.541 29.762 0.159 0.000 1.318 98 H HN 0.455 nan 8.280 nan 0.000 0.496 99 P HA -0.156 nan 4.420 nan 0.000 0.242 99 P C -0.224 177.159 177.300 0.138 0.000 1.069 99 P CA 0.906 64.151 63.100 0.241 0.000 0.793 99 P CB 0.202 32.097 31.700 0.325 0.000 0.679 100 E N 2.174 122.418 120.200 0.073 0.000 2.230 100 E HA 0.052 4.401 4.350 -0.001 0.000 0.192 100 E C 1.458 178.001 176.600 -0.096 0.000 0.987 100 E CA 0.981 57.382 56.400 0.002 0.000 0.841 100 E CB -0.087 29.617 29.700 0.007 0.000 0.783 100 E HN 0.431 nan 8.360 nan 0.000 0.481 101 G N 0.598 109.351 108.800 -0.078 0.000 4.873 101 G HA2 0.133 4.092 3.960 -0.001 0.000 0.314 101 G HA3 0.133 4.092 3.960 -0.001 0.000 0.314 101 G C -0.617 174.240 174.900 -0.072 0.000 1.426 101 G CA -0.538 44.478 45.100 -0.139 0.000 1.136 101 G HN 0.285 nan 8.290 nan 0.000 0.589 102 H N -1.475 117.625 119.070 0.049 0.000 2.921 102 H HA -0.183 4.372 4.556 -0.001 0.000 0.281 102 H C 1.269 176.454 175.328 -0.239 0.000 1.165 102 H CA 0.775 56.828 56.048 0.010 0.000 1.151 102 H CB -1.495 28.232 29.762 -0.059 0.000 1.311 102 H HN 0.654 nan 8.280 nan 0.000 0.361 103 G N 0.901 109.717 108.800 0.028 0.000 2.378 103 G HA2 0.311 4.271 3.960 -0.001 0.000 0.255 103 G HA3 0.311 4.271 3.960 -0.001 0.000 0.255 103 G C -0.059 174.972 174.900 0.218 0.000 1.270 103 G CA -0.099 44.984 45.100 -0.028 0.000 0.876 103 G HN 0.265 nan 8.290 nan 0.000 0.521 104 H N 0.480 119.532 119.070 -0.029 0.000 2.710 104 H HA 0.515 5.071 4.556 -0.001 0.000 0.361 104 H C -1.144 174.079 175.328 -0.176 0.000 1.175 104 H CA -1.119 54.947 56.048 0.030 0.000 1.206 104 H CB 1.497 31.282 29.762 0.038 0.000 1.750 104 H HN 0.493 nan 8.280 nan 0.000 0.553 105 Y N -0.259 120.133 120.300 0.152 0.000 2.376 105 Y HA 0.383 4.932 4.550 -0.001 0.000 0.340 105 Y C 0.078 175.959 175.900 -0.031 0.000 0.965 105 Y CA -0.511 57.613 58.100 0.040 0.000 1.078 105 Y CB 1.972 40.450 38.460 0.030 0.000 1.193 105 Y HN 0.407 nan 8.280 nan 0.000 0.452 106 T N 5.187 119.786 114.554 0.075 0.000 2.786 106 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 106 T C -0.575 174.128 174.700 0.004 0.000 0.992 106 T CA -0.675 61.444 62.100 0.031 0.000 0.954 106 T CB 0.423 69.300 68.868 0.015 0.000 0.934 106 T HN 0.370 nan 8.240 nan 0.000 0.440 107 L N 3.161 124.387 121.223 0.004 0.000 2.262 107 L HA 0.651 4.990 4.340 -0.001 0.000 0.288 107 L C 0.522 177.376 176.870 -0.027 0.000 1.035 107 L CA -0.889 53.948 54.840 -0.007 0.000 0.820 107 L CB 0.776 42.880 42.059 0.076 0.000 1.204 107 L HN 0.658 nan 8.230 nan 0.000 0.424 108 A N 4.525 127.313 122.820 -0.052 0.000 2.306 108 A HA 0.761 5.081 4.320 -0.001 0.000 0.314 108 A C -0.902 176.602 177.584 -0.133 0.000 1.164 108 A CA -0.407 51.583 52.037 -0.079 0.000 0.822 108 A CB 1.348 20.319 19.000 -0.048 0.000 1.130 108 A HN 0.566 nan 8.150 nan 0.000 0.496 109 L N 2.526 123.633 121.223 -0.193 0.000 2.476 109 L HA 0.643 4.983 4.340 -0.001 0.000 0.269 109 L C -1.609 175.160 176.870 -0.168 0.000 0.965 109 L CA -0.462 54.224 54.840 -0.257 0.000 0.845 109 L CB 1.853 43.558 42.059 -0.591 0.000 1.259 109 L HN 0.637 nan 8.230 nan 0.000 0.403 110 L N 5.934 127.120 121.223 -0.063 0.000 2.298 110 L HA 0.641 4.981 4.340 -0.001 0.000 0.284 110 L C -1.505 175.417 176.870 0.086 0.000 1.013 110 L CA -0.106 54.734 54.840 0.001 0.000 0.824 110 L CB 1.190 43.265 42.059 0.027 0.000 1.221 110 L HN 0.581 nan 8.230 nan 0.000 0.418 111 L N 4.425 125.722 121.223 0.123 0.000 2.317 111 L HA 0.681 5.021 4.340 -0.001 0.000 0.281 111 L C -0.080 177.119 176.870 0.548 0.000 1.024 111 L CA -0.348 54.688 54.840 0.327 0.000 0.810 111 L CB 1.733 43.935 42.059 0.237 0.000 1.240 111 L HN 0.621 nan 8.230 nan 0.000 0.427 112 S N 1.985 117.964 115.700 0.465 0.000 2.599 112 S HA 0.435 4.905 4.470 -0.001 0.000 0.287 112 S C -2.055 172.400 174.600 -0.243 0.000 1.105 112 S CA -1.045 57.249 58.200 0.156 0.000 0.899 112 S CB 2.328 65.576 63.200 0.080 0.000 1.100 112 S HN 0.352 nan 8.310 nan 0.000 0.482 113 P HA -0.034 nan 4.420 nan 0.000 0.217 113 P C 0.206 177.443 177.300 -0.105 0.000 1.151 113 P CA 1.509 64.118 63.100 -0.817 0.000 0.849 113 P CB 0.071 31.492 31.700 -0.465 0.000 0.787 114 F N -2.115 117.762 119.950 -0.122 0.000 2.764 114 F HA 0.340 4.866 4.527 -0.001 0.000 0.310 114 F C 0.722 176.584 175.800 0.102 0.000 1.124 114 F CA -0.248 57.747 58.000 -0.008 0.000 1.252 114 F CB 0.775 39.692 39.000 -0.139 0.000 1.010 114 F HN -0.221 nan 8.300 nan 0.000 0.518 115 S N -0.020 115.868 115.700 0.312 0.000 2.547 115 S HA 0.621 5.090 4.470 -0.001 0.000 0.270 115 S C -1.771 172.979 174.600 0.249 0.000 1.150 115 S CA -0.445 57.897 58.200 0.237 0.000 0.850 115 S CB 1.130 64.394 63.200 0.107 0.000 1.118 115 S HN 0.196 nan 8.310 nan 0.000 0.461 116 Y N -0.648 119.674 120.300 0.037 0.000 2.534 116 Y HA 0.775 5.325 4.550 0.000 0.000 0.345 116 Y C -0.681 175.199 175.900 -0.034 0.000 1.031 116 Y CA -0.918 57.171 58.100 -0.017 0.000 1.022 116 Y CB 1.190 39.593 38.460 -0.094 0.000 1.292 116 Y HN 0.414 nan 8.280 nan 0.000 0.459 117 T N 2.373 117.001 114.554 0.123 0.000 2.779 117 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 117 T C -0.810 173.940 174.700 0.084 0.000 0.987 117 T CA -0.542 61.591 62.100 0.054 0.000 0.966 117 T CB 1.318 70.200 68.868 0.024 0.000 0.933 117 T HN 0.808 nan 8.240 nan 0.000 0.442 118 T N 2.681 117.281 114.554 0.078 0.000 2.848 118 T HA 0.680 5.030 4.350 -0.001 0.000 0.285 118 T C -0.710 174.003 174.700 0.021 0.000 0.995 118 T CA -0.356 61.767 62.100 0.038 0.000 0.970 118 T CB 1.008 69.918 68.868 0.070 0.000 0.976 118 T HN 0.595 nan 8.240 nan 0.000 0.441 119 T N 2.717 117.268 114.554 -0.004 0.000 2.887 119 T HA 0.850 5.199 4.350 -0.001 0.000 0.292 119 T C -0.967 173.725 174.700 -0.014 0.000 1.087 119 T CA -0.788 61.312 62.100 -0.001 0.000 1.009 119 T CB 1.680 70.546 68.868 -0.002 0.000 1.203 119 T HN 0.887 nan 8.240 nan 0.000 0.518 120 A N 0.981 123.797 122.820 -0.007 0.000 2.386 120 A HA 0.783 5.103 4.320 -0.001 0.000 0.311 120 A C -1.039 176.540 177.584 -0.008 0.000 1.068 120 A CA -0.675 51.352 52.037 -0.017 0.000 0.743 120 A CB 1.244 20.231 19.000 -0.022 0.000 1.258 120 A HN 0.642 nan 8.150 nan 0.000 0.429 121 V N 2.471 122.376 119.914 -0.015 0.000 2.357 121 V HA 0.453 4.573 4.120 -0.001 0.000 0.284 121 V C -0.453 175.598 176.094 -0.072 0.000 1.018 121 V CA -0.513 61.770 62.300 -0.029 0.000 0.841 121 V CB 1.225 33.035 31.823 -0.022 0.000 0.991 121 V HN 0.613 nan 8.190 nan 0.000 0.437 122 V N 4.648 124.496 119.914 -0.110 0.000 2.357 122 V HA 0.454 4.573 4.120 -0.001 0.000 0.284 122 V C 0.648 176.634 176.094 -0.181 0.000 1.018 122 V CA -0.241 61.903 62.300 -0.260 0.000 0.841 122 V CB 1.764 33.428 31.823 -0.265 0.000 0.991 122 V HN 1.027 nan 8.190 nan 0.000 0.437 123 S N 4.632 120.221 115.700 -0.185 0.000 2.596 123 S HA 0.764 5.234 4.470 -0.001 0.000 0.262 123 S C 0.154 174.688 174.600 -0.111 0.000 1.218 123 S CA -0.223 57.906 58.200 -0.119 0.000 0.998 123 S CB 1.425 64.559 63.200 -0.110 0.000 1.060 123 S HN 0.762 nan 8.310 nan 0.000 0.552 124 S N 0.000 115.650 115.700 -0.084 0.000 2.498 124 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 124 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 124 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517