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 1gc1_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYD NNGFLKHWGQ GTLVTVTSAS TKGPSVFPLA PSSKSTSGGT DATA SEQUENCE AALGcLVKDY FPQPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.882 176.000 -0.197 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 2 V N -0.136 119.447 119.914 -0.553 0.000 3.264 2 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 2 V C 0.056 175.924 176.094 -0.377 0.000 1.086 2 V CA -0.514 61.502 62.300 -0.474 0.000 1.090 2 V CB 1.232 32.714 31.823 -0.569 0.000 1.112 2 V HN 0.553 nan 8.190 nan 0.000 0.472 3 Q N 2.023 121.697 119.800 -0.209 0.000 2.394 3 Q HA 0.538 4.878 4.340 -0.001 0.000 0.261 3 Q C -1.174 174.765 176.000 -0.102 0.000 1.023 3 Q CA -0.161 55.572 55.803 -0.117 0.000 0.720 3 Q CB 1.732 30.424 28.738 -0.077 0.000 1.241 3 Q HN 0.785 nan 8.270 nan 0.000 0.483 4 L N 4.510 125.694 121.223 -0.065 0.000 2.260 4 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 4 L C 0.067 176.916 176.870 -0.034 0.000 1.057 4 L CA -0.704 54.092 54.840 -0.074 0.000 0.811 4 L CB 0.221 42.251 42.059 -0.048 0.000 1.184 4 L HN 0.383 nan 8.230 nan 0.000 0.429 5 L N 0.798 121.984 121.223 -0.062 0.000 2.356 5 L HA 0.685 5.025 4.340 -0.001 0.000 0.277 5 L C -0.546 176.303 176.870 -0.034 0.000 0.996 5 L CA -0.718 54.105 54.840 -0.028 0.000 0.822 5 L CB 1.705 43.744 42.059 -0.034 0.000 1.256 5 L HN 0.499 nan 8.230 nan 0.000 0.413 6 E N 1.450 121.657 120.200 0.011 0.000 2.259 6 E HA 0.517 4.867 4.350 -0.001 0.000 0.257 6 E C -0.495 176.124 176.600 0.031 0.000 0.998 6 E CA -1.035 55.388 56.400 0.037 0.000 0.866 6 E CB 1.639 31.403 29.700 0.106 0.000 1.220 6 E HN 0.784 nan 8.360 nan 0.000 0.415 7 S N -0.246 115.478 115.700 0.041 0.000 2.593 7 S HA 0.373 4.843 4.470 -0.001 0.000 0.269 7 S C 0.644 175.253 174.600 0.016 0.000 1.334 7 S CA -0.644 57.568 58.200 0.019 0.000 1.015 7 S CB 0.972 64.181 63.200 0.016 0.000 0.912 7 S HN 0.638 nan 8.310 nan 0.000 0.541 8 G N 0.060 108.861 108.800 0.001 0.000 2.631 8 G HA2 0.490 4.450 3.960 -0.001 0.000 0.271 8 G HA3 0.490 4.450 3.960 -0.001 0.000 0.271 8 G C 0.267 175.156 174.900 -0.018 0.000 1.302 8 G CA -0.497 44.599 45.100 -0.006 0.000 1.002 8 G HN 1.204 nan 8.290 nan 0.000 0.519 9 A N -0.772 122.033 122.820 -0.025 0.000 2.466 9 A HA 0.493 4.813 4.320 -0.001 0.000 0.238 9 A C 0.284 177.839 177.584 -0.048 0.000 1.074 9 A CA 0.205 52.218 52.037 -0.040 0.000 0.774 9 A CB 0.268 19.244 19.000 -0.040 0.000 1.015 9 A HN 0.518 nan 8.150 nan 0.000 0.498 10 E N 0.230 120.391 120.200 -0.065 0.000 2.248 10 E HA 0.515 4.865 4.350 -0.001 0.000 0.267 10 E C -1.494 175.079 176.600 -0.046 0.000 0.877 10 E CA -0.555 55.807 56.400 -0.063 0.000 0.759 10 E CB 2.067 31.708 29.700 -0.099 0.000 1.182 10 E HN 0.326 nan 8.360 nan 0.000 0.418 11 V N 3.276 123.183 119.914 -0.012 0.000 2.407 11 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 11 V C -0.184 175.939 176.094 0.048 0.000 1.018 11 V CA -0.846 61.478 62.300 0.040 0.000 0.842 11 V CB 1.513 33.386 31.823 0.084 0.000 0.996 11 V HN 0.395 nan 8.190 nan 0.000 0.426 12 K N 3.216 123.648 120.400 0.053 0.000 2.426 12 K HA 0.604 4.924 4.320 -0.001 0.000 0.251 12 K C -0.851 175.778 176.600 0.049 0.000 0.941 12 K CA -0.974 55.331 56.287 0.029 0.000 0.808 12 K CB 2.725 35.216 32.500 -0.014 0.000 1.265 12 K HN 0.397 nan 8.250 nan 0.000 0.432 13 K N 2.160 122.575 120.400 0.025 0.000 2.154 13 K HA 0.313 4.633 4.320 -0.001 0.000 0.264 13 K C -2.317 174.287 176.600 0.006 0.000 1.008 13 K CA -1.998 54.297 56.287 0.014 0.000 0.937 13 K CB 0.395 32.891 32.500 -0.006 0.000 1.002 13 K HN 0.346 nan 8.250 nan 0.000 0.469 14 P HA 0.026 nan 4.420 nan 0.000 0.266 14 P C 0.441 177.738 177.300 -0.005 0.000 1.215 14 P CA 0.455 63.557 63.100 0.004 0.000 0.763 14 P CB 0.436 32.140 31.700 0.007 0.000 0.806 15 G N 1.919 110.714 108.800 -0.009 0.000 2.260 15 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.179 15 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.179 15 G C 0.237 175.124 174.900 -0.021 0.000 1.002 15 G CA -0.228 44.864 45.100 -0.014 0.000 0.677 15 G HN 0.542 nan 8.290 nan 0.000 0.486 16 S N 0.108 115.794 115.700 -0.023 0.000 2.686 16 S HA 0.759 5.229 4.470 -0.001 0.000 0.270 16 S C 0.279 174.852 174.600 -0.045 0.000 1.194 16 S CA -0.017 58.164 58.200 -0.031 0.000 0.990 16 S CB 1.586 64.770 63.200 -0.028 0.000 1.029 16 S HN 0.504 nan 8.310 nan 0.000 0.560 17 S N 0.436 116.105 115.700 -0.053 0.000 2.482 17 S HA 0.626 5.096 4.470 -0.001 0.000 0.303 17 S C -0.982 173.568 174.600 -0.083 0.000 1.091 17 S CA -0.639 57.520 58.200 -0.070 0.000 1.057 17 S CB 1.622 64.782 63.200 -0.067 0.000 1.031 17 S HN 0.500 nan 8.310 nan 0.000 0.485 18 V N 3.100 122.947 119.914 -0.111 0.000 2.680 18 V HA 0.695 4.815 4.120 -0.001 0.000 0.309 18 V C -1.036 174.971 176.094 -0.145 0.000 1.052 18 V CA -0.715 61.504 62.300 -0.134 0.000 0.908 18 V CB 1.841 33.549 31.823 -0.192 0.000 1.001 18 V HN 0.862 nan 8.190 nan 0.000 0.431 19 K N 5.625 125.957 120.400 -0.112 0.000 2.604 19 K HA 0.648 4.968 4.320 -0.001 0.000 0.247 19 K C -1.216 175.361 176.600 -0.039 0.000 0.956 19 K CA -0.576 55.667 56.287 -0.073 0.000 0.896 19 K CB 1.789 34.277 32.500 -0.021 0.000 1.131 19 K HN 0.687 nan 8.250 nan 0.000 0.440 20 V N 1.084 120.928 119.914 -0.116 0.000 2.532 20 V HA 0.677 4.797 4.120 -0.001 0.000 0.295 20 V C -0.056 176.053 176.094 0.025 0.000 1.041 20 V CA -0.521 61.736 62.300 -0.071 0.000 0.926 20 V CB 1.272 33.001 31.823 -0.157 0.000 0.992 20 V HN 0.773 nan 8.190 nan 0.000 0.457 21 S N 3.358 119.084 115.700 0.043 0.000 2.718 21 S HA 0.721 5.191 4.470 -0.001 0.000 0.300 21 S C -0.362 174.246 174.600 0.014 0.000 1.117 21 S CA -0.318 57.800 58.200 -0.137 0.000 1.002 21 S CB 1.632 64.662 63.200 -0.284 0.000 1.092 21 S HN 1.906 nan 8.310 nan 0.000 0.542 22 c N 2.309 120.821 118.600 -0.147 0.000 3.171 22 c HA 0.574 5.144 4.570 -0.001 0.000 0.336 22 c C -0.768 173.149 174.090 -0.288 0.000 1.035 22 c CA -0.619 55.611 56.329 -0.165 0.000 1.361 22 c CB -0.558 41.810 42.510 -0.237 0.000 1.804 22 c HN 1.016 nan 8.230 nan 0.000 0.535 23 K N 3.612 123.870 120.400 -0.237 0.000 2.336 23 K HA 0.547 4.866 4.320 -0.001 0.000 0.290 23 K C 0.340 176.779 176.600 -0.268 0.000 1.067 23 K CA 0.373 56.504 56.287 -0.261 0.000 0.962 23 K CB 0.492 32.884 32.500 -0.180 0.000 1.008 23 K HN 0.815 nan 8.250 nan 0.000 0.467 24 A N 3.602 126.206 122.820 -0.359 0.000 2.289 24 A HA 0.556 4.876 4.320 -0.001 0.000 0.298 24 A C -0.554 176.903 177.584 -0.212 0.000 1.208 24 A CA -0.361 51.506 52.037 -0.284 0.000 0.845 24 A CB 0.312 19.161 19.000 -0.251 0.000 1.125 24 A HN 0.784 nan 8.150 nan 0.000 0.517 25 S N 0.787 116.395 115.700 -0.153 0.000 2.618 25 S HA 0.820 5.290 4.470 -0.001 0.000 0.277 25 S C 0.535 175.080 174.600 -0.092 0.000 1.138 25 S CA -0.030 58.104 58.200 -0.110 0.000 0.844 25 S CB 1.421 64.562 63.200 -0.099 0.000 1.127 25 S HN 2.471 nan 8.310 nan 0.000 0.474 26 G N 0.210 108.980 108.800 -0.050 0.000 2.258 26 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.233 26 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.233 26 G C -0.478 174.428 174.900 0.010 0.000 1.006 26 G CA 0.363 45.444 45.100 -0.032 0.000 0.620 26 G HN 0.994 nan 8.290 nan 0.000 0.511 27 D N -0.540 119.880 120.400 0.032 0.000 2.927 27 D HA 0.517 5.156 4.640 -0.001 0.000 0.219 27 D C 0.006 176.459 176.300 0.255 0.000 1.248 27 D CA 0.033 54.129 54.000 0.161 0.000 0.861 27 D CB 1.127 42.084 40.800 0.261 0.000 1.677 27 D HN 0.094 nan 8.370 nan 0.000 0.511 28 T N 3.413 118.145 114.554 0.297 0.000 2.393 28 T HA -0.159 4.191 4.350 -0.001 0.000 0.225 28 T C 1.260 176.224 174.700 0.440 0.000 1.123 28 T CA 0.361 62.650 62.100 0.315 0.000 1.701 28 T CB -0.518 68.514 68.868 0.274 0.000 1.100 28 T HN 0.333 nan 8.240 nan 0.000 0.472 29 F N 4.600 124.677 119.950 0.211 0.000 2.082 29 F HA -0.278 4.249 4.527 -0.001 0.000 0.298 29 F C 1.923 177.926 175.800 0.339 0.000 1.091 29 F CA 1.833 59.983 58.000 0.249 0.000 1.230 29 F CB -0.449 38.639 39.000 0.147 0.000 0.983 29 F HN 0.707 nan 8.300 nan 0.000 0.485 30 I N -0.800 119.881 120.570 0.186 0.000 2.361 30 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 30 I C 1.906 178.037 176.117 0.023 0.000 1.133 30 I CA 1.398 62.710 61.300 0.020 0.000 1.413 30 I CB -0.960 37.088 38.000 0.079 0.000 1.073 30 I HN 0.063 nan 8.210 nan 0.000 0.424 31 R N -0.129 120.423 120.500 0.085 0.000 2.346 31 R HA 0.114 4.453 4.340 -0.001 0.000 0.199 31 R C -0.692 175.373 176.300 -0.392 0.000 1.015 31 R CA 0.351 56.368 56.100 -0.139 0.000 1.058 31 R CB -0.319 29.903 30.300 -0.130 0.000 0.921 31 R HN 0.358 nan 8.270 nan 0.000 0.475 32 Y N -0.779 119.357 120.300 -0.274 0.000 2.570 32 Y HA 0.262 4.812 4.550 -0.001 0.000 0.345 32 Y C 0.102 175.633 175.900 -0.616 0.000 1.014 32 Y CA -1.235 56.575 58.100 -0.484 0.000 1.063 32 Y CB 2.078 40.188 38.460 -0.583 0.000 1.272 32 Y HN -0.156 nan 8.280 nan 0.000 0.477 33 S N 1.406 116.781 115.700 -0.542 0.000 2.519 33 S HA 0.754 5.223 4.470 -0.001 0.000 0.309 33 S C -1.389 172.860 174.600 -0.585 0.000 1.100 33 S CA -0.668 57.295 58.200 -0.395 0.000 1.059 33 S CB 0.309 63.421 63.200 -0.147 0.000 1.008 33 S HN 0.352 nan 8.310 nan 0.000 0.478 34 F N 1.525 121.442 119.950 -0.056 0.000 2.422 34 F HA 0.636 5.162 4.527 -0.001 0.000 0.333 34 F C 0.952 176.674 175.800 -0.129 0.000 1.095 34 F CA -0.425 57.504 58.000 -0.119 0.000 1.038 34 F CB 2.190 41.112 39.000 -0.131 0.000 1.156 34 F HN 0.554 nan 8.300 nan 0.000 0.483 35 T N 0.539 115.049 114.554 -0.075 0.000 2.930 35 T HA 0.434 4.784 4.350 -0.001 0.000 0.290 35 T C -1.570 172.949 174.700 -0.301 0.000 1.052 35 T CA -0.751 61.258 62.100 -0.151 0.000 1.017 35 T CB 1.210 69.994 68.868 -0.140 0.000 1.137 35 T HN 0.432 nan 8.240 nan 0.000 0.511 36 W N 0.867 122.047 121.300 -0.200 0.000 2.600 36 W HA 0.647 5.307 4.660 -0.000 0.000 0.325 36 W C -1.162 175.275 176.519 -0.135 0.000 1.034 36 W CA -0.628 56.658 57.345 -0.099 0.000 1.226 36 W CB 1.533 30.966 29.460 -0.044 0.000 1.379 36 W HN 0.329 nan 8.180 nan 0.000 0.466 37 V N 4.680 124.748 119.914 0.256 0.000 2.487 37 V HA 0.549 4.669 4.120 -0.001 0.000 0.298 37 V C -0.140 176.140 176.094 0.310 0.000 1.028 37 V CA -1.226 61.252 62.300 0.296 0.000 0.860 37 V CB 1.440 33.548 31.823 0.475 0.000 0.991 37 V HN 0.565 nan 8.190 nan 0.000 0.427 38 R N 3.439 123.981 120.500 0.071 0.000 2.668 38 R HA 0.821 5.161 4.340 -0.001 0.000 0.279 38 R C -0.680 175.659 176.300 0.065 0.000 0.976 38 R CA -0.819 55.169 56.100 -0.187 0.000 0.978 38 R CB 1.776 31.697 30.300 -0.633 0.000 1.133 38 R HN 0.642 nan 8.270 nan 0.000 0.484 39 Q N 1.490 121.331 119.800 0.069 0.000 2.275 39 Q HA 0.446 4.785 4.340 -0.001 0.000 0.258 39 Q C -1.567 174.503 176.000 0.115 0.000 0.960 39 Q CA -0.630 55.265 55.803 0.154 0.000 0.801 39 Q CB 2.200 31.116 28.738 0.296 0.000 1.302 39 Q HN 0.887 nan 8.270 nan 0.000 0.433 40 A N 5.223 128.107 122.820 0.106 0.000 2.354 40 A HA 0.458 4.778 4.320 -0.001 0.000 0.269 40 A C -1.834 175.811 177.584 0.101 0.000 1.109 40 A CA -1.099 51.003 52.037 0.107 0.000 0.800 40 A CB 0.075 19.134 19.000 0.098 0.000 1.045 40 A HN 0.734 nan 8.150 nan 0.000 0.489 41 P HA -0.288 nan 4.420 nan 0.000 0.221 41 P C 1.214 178.563 177.300 0.081 0.000 0.967 41 P CA 2.887 66.040 63.100 0.089 0.000 1.038 41 P CB 0.071 31.832 31.700 0.101 0.000 0.731 42 G N -2.754 106.093 108.800 0.078 0.000 3.502 42 G HA2 0.076 4.036 3.960 -0.001 0.000 0.267 42 G HA3 0.076 4.036 3.960 -0.001 0.000 0.267 42 G C 0.380 175.318 174.900 0.063 0.000 1.090 42 G CA -0.128 45.012 45.100 0.067 0.000 0.795 42 G HN 0.193 nan 8.290 nan 0.000 0.535 43 Q N -0.317 119.525 119.800 0.071 0.000 2.527 43 Q HA 0.630 4.970 4.340 -0.001 0.000 0.220 43 Q C 0.458 176.503 176.000 0.075 0.000 1.014 43 Q CA -0.619 55.225 55.803 0.068 0.000 0.978 43 Q CB 0.508 29.287 28.738 0.069 0.000 1.245 43 Q HN 0.117 nan 8.270 nan 0.000 0.513 44 G N -0.480 108.366 108.800 0.076 0.000 2.642 44 G HA2 0.592 4.551 3.960 -0.001 0.000 0.291 44 G HA3 0.592 4.551 3.960 -0.001 0.000 0.291 44 G C -0.567 174.402 174.900 0.116 0.000 1.345 44 G CA -0.804 44.346 45.100 0.084 0.000 1.043 44 G HN 0.292 nan 8.290 nan 0.000 0.528 45 L N -0.015 121.287 121.223 0.131 0.000 2.439 45 L HA 0.388 4.728 4.340 -0.001 0.000 0.269 45 L C 0.346 177.335 176.870 0.199 0.000 1.179 45 L CA 0.062 55.017 54.840 0.192 0.000 0.828 45 L CB 0.962 43.147 42.059 0.209 0.000 1.106 45 L HN 0.636 nan 8.230 nan 0.000 0.467 46 E N 2.020 122.358 120.200 0.230 0.000 2.274 46 E HA 0.138 4.488 4.350 -0.001 0.000 0.269 46 E C -1.657 175.130 176.600 0.311 0.000 0.891 46 E CA -0.780 55.769 56.400 0.247 0.000 0.784 46 E CB 1.091 30.904 29.700 0.188 0.000 1.225 46 E HN 0.469 nan 8.360 nan 0.000 0.412 47 W N 6.707 128.115 121.300 0.179 0.000 2.303 47 W HA 0.155 4.815 4.660 -0.001 0.000 0.318 47 W C 0.393 177.032 176.519 0.200 0.000 1.362 47 W CA 0.166 57.618 57.345 0.179 0.000 1.234 47 W CB 0.720 30.270 29.460 0.150 0.000 1.248 47 W HN 0.734 nan 8.180 nan 0.000 0.546 48 M N 4.243 123.740 119.600 -0.171 0.000 2.691 48 M HA 0.362 4.842 4.480 -0.001 0.000 0.261 48 M C 0.983 177.075 176.300 -0.346 0.000 1.227 48 M CA 0.845 56.062 55.300 -0.139 0.000 1.197 48 M CB 0.227 32.779 32.600 -0.081 0.000 1.294 48 M HN 0.487 nan 8.290 nan 0.000 0.508 49 G N 0.609 108.873 108.800 -0.894 0.000 2.328 49 G HA2 0.511 4.470 3.960 -0.001 0.000 0.295 49 G HA3 0.511 4.470 3.960 -0.001 0.000 0.295 49 G C -2.012 172.454 174.900 -0.723 0.000 1.413 49 G CA -0.867 43.724 45.100 -0.849 0.000 0.817 49 G HN 0.185 nan 8.290 nan 0.000 0.546 50 R N -0.301 120.023 120.500 -0.294 0.000 2.584 50 R HA 0.686 5.026 4.340 -0.001 0.000 0.276 50 R C -1.662 174.684 176.300 0.076 0.000 1.046 50 R CA -0.855 55.246 56.100 0.001 0.000 0.906 50 R CB 1.945 32.391 30.300 0.243 0.000 1.215 50 R HN 0.711 nan 8.270 nan 0.000 0.449 51 I N 5.539 126.179 120.570 0.116 0.000 2.441 51 I HA 0.382 4.552 4.170 -0.001 0.000 0.295 51 I C -0.583 175.595 176.117 0.102 0.000 0.994 51 I CA -1.101 60.269 61.300 0.116 0.000 1.144 51 I CB 1.475 39.571 38.000 0.160 0.000 1.314 51 I HN 0.718 nan 8.210 nan 0.000 0.445 52 I N 7.479 128.101 120.570 0.087 0.000 2.227 52 I HA 0.053 4.223 4.170 -0.001 0.000 0.297 52 I C 1.302 177.418 176.117 -0.003 0.000 1.173 52 I CA -0.088 61.245 61.300 0.055 0.000 1.356 52 I CB 0.316 38.314 38.000 -0.002 0.000 1.485 52 I HN 0.661 nan 8.210 nan 0.000 0.604 53 T N 3.333 117.887 114.554 0.000 0.000 2.932 53 T HA -0.231 4.119 4.350 -0.001 0.000 0.269 53 T C 1.698 176.359 174.700 -0.065 0.000 1.131 53 T CA 1.290 63.357 62.100 -0.056 0.000 1.107 53 T CB -0.130 68.607 68.868 -0.219 0.000 0.824 53 T HN 0.543 nan 8.240 nan 0.000 0.552 54 I N -0.397 120.118 120.570 -0.092 0.000 2.585 54 I HA 0.118 4.288 4.170 -0.001 0.000 0.254 54 I C 1.405 177.462 176.117 -0.099 0.000 1.129 54 I CA 0.989 62.226 61.300 -0.105 0.000 1.455 54 I CB 0.008 37.896 38.000 -0.187 0.000 1.111 54 I HN 0.051 nan 8.210 nan 0.000 0.433 55 L N 0.028 121.174 121.223 -0.127 0.000 2.463 55 L HA 0.191 4.531 4.340 -0.001 0.000 0.219 55 L C 0.326 177.176 176.870 -0.034 0.000 1.088 55 L CA 0.597 55.384 54.840 -0.088 0.000 0.849 55 L CB -0.855 41.135 42.059 -0.116 0.000 1.012 55 L HN 0.231 nan 8.230 nan 0.000 0.468 56 D N 0.132 120.525 120.400 -0.013 0.000 2.947 56 D HA -0.115 4.524 4.640 -0.001 0.000 0.224 56 D C -0.053 176.253 176.300 0.010 0.000 1.132 56 D CA 0.809 54.824 54.000 0.024 0.000 0.801 56 D CB -1.407 39.414 40.800 0.035 0.000 1.097 56 D HN 0.258 nan 8.370 nan 0.000 0.431 57 V N -2.019 117.893 119.914 -0.002 0.000 2.350 57 V HA 0.863 4.983 4.120 -0.001 0.000 0.285 57 V C 0.339 176.408 176.094 -0.041 0.000 1.014 57 V CA -0.511 61.764 62.300 -0.041 0.000 0.831 57 V CB 1.854 33.670 31.823 -0.012 0.000 1.000 57 V HN 0.269 nan 8.190 nan 0.000 0.433 58 A N 3.901 126.608 122.820 -0.189 0.000 2.306 58 A HA 0.883 5.203 4.320 -0.001 0.000 0.330 58 A C -0.699 176.481 177.584 -0.674 0.000 1.146 58 A CA -0.581 51.276 52.037 -0.299 0.000 0.827 58 A CB 0.688 19.466 19.000 -0.369 0.000 1.178 58 A HN 1.050 nan 8.150 nan 0.000 0.490 59 H N 0.348 119.154 119.070 -0.441 0.000 2.800 59 H HA 0.494 5.049 4.556 -0.001 0.000 0.322 59 H C -1.428 173.777 175.328 -0.205 0.000 0.979 59 H CA -0.120 55.777 56.048 -0.253 0.000 1.277 59 H CB 0.621 30.399 29.762 0.026 0.000 1.484 59 H HN 0.595 nan 8.280 nan 0.000 0.512 60 Y N 0.554 120.973 120.300 0.199 0.000 2.374 60 Y HA 0.566 5.116 4.550 -0.001 0.000 0.322 60 Y C 0.787 176.848 175.900 0.268 0.000 1.275 60 Y CA -1.299 56.878 58.100 0.129 0.000 1.307 60 Y CB 0.826 39.292 38.460 0.010 0.000 1.282 60 Y HN 0.665 nan 8.280 nan 0.000 0.509 61 A N 3.027 126.093 122.820 0.409 0.000 2.450 61 A HA 0.292 4.611 4.320 -0.001 0.000 0.255 61 A C -2.246 175.472 177.584 0.223 0.000 1.096 61 A CA -1.582 50.699 52.037 0.406 0.000 0.778 61 A CB -0.532 18.722 19.000 0.423 0.000 1.031 61 A HN 0.538 nan 8.150 nan 0.000 0.494 62 P HA 0.016 nan 4.420 nan 0.000 0.244 62 P C -0.059 177.396 177.300 0.258 0.000 1.723 62 P CA 0.914 64.136 63.100 0.203 0.000 1.110 62 P CB -0.517 31.288 31.700 0.175 0.000 1.972 63 H N 0.347 119.485 119.070 0.114 0.000 2.111 63 H HA 0.031 4.587 4.556 -0.001 0.000 0.140 63 H C -0.138 175.232 175.328 0.069 0.000 0.997 63 H CA -0.188 55.911 56.048 0.085 0.000 0.591 63 H CB -0.612 29.204 29.762 0.090 0.000 0.517 63 H HN 0.068 nan 8.280 nan 0.000 0.374 64 L N 1.852 122.834 121.223 -0.402 0.000 2.575 64 L HA 0.225 4.564 4.340 -0.001 0.000 0.228 64 L C 1.018 177.786 176.870 -0.169 0.000 1.075 64 L CA 0.585 55.232 54.840 -0.322 0.000 0.867 64 L CB -0.078 41.718 42.059 -0.439 0.000 1.097 64 L HN 0.179 nan 8.230 nan 0.000 0.485 65 Q N 0.318 120.074 119.800 -0.075 0.000 2.320 65 Q HA 0.339 4.678 4.340 -0.001 0.000 0.311 65 Q C 1.181 177.155 176.000 -0.043 0.000 1.083 65 Q CA 1.378 57.173 55.803 -0.013 0.000 1.001 65 Q CB 0.073 28.863 28.738 0.087 0.000 1.074 65 Q HN 0.435 nan 8.270 nan 0.000 0.379 66 G N 4.014 112.762 108.800 -0.086 0.000 2.424 66 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.207 66 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.207 66 G C 0.501 175.336 174.900 -0.108 0.000 1.061 66 G CA 0.136 45.195 45.100 -0.069 0.000 0.657 66 G HN 0.717 nan 8.290 nan 0.000 0.508 67 R N -0.029 120.390 120.500 -0.134 0.000 2.577 67 R HA 0.690 5.030 4.340 -0.001 0.000 0.344 67 R C -0.013 176.171 176.300 -0.193 0.000 1.037 67 R CA 0.304 56.324 56.100 -0.133 0.000 1.102 67 R CB 0.862 31.113 30.300 -0.081 0.000 1.313 67 R HN 0.757 nan 8.270 nan 0.000 0.561 68 V N 0.575 120.298 119.914 -0.319 0.000 2.735 68 V HA 0.610 4.730 4.120 -0.001 0.000 0.310 68 V C -1.456 174.242 176.094 -0.660 0.000 1.061 68 V CA -0.280 61.768 62.300 -0.420 0.000 0.913 68 V CB 2.498 34.062 31.823 -0.432 0.000 1.005 68 V HN 0.334 nan 8.190 nan 0.000 0.428 69 T N 7.470 121.753 114.554 -0.452 0.000 3.109 69 T HA 0.561 4.910 4.350 -0.001 0.000 0.311 69 T C -0.867 173.809 174.700 -0.039 0.000 1.011 69 T CA -0.136 61.785 62.100 -0.298 0.000 1.026 69 T CB 0.996 69.770 68.868 -0.156 0.000 1.047 69 T HN 0.549 nan 8.240 nan 0.000 0.448 70 I N 3.386 124.108 120.570 0.253 0.000 2.441 70 I HA 0.669 4.838 4.170 -0.001 0.000 0.295 70 I C 0.348 176.634 176.117 0.281 0.000 0.994 70 I CA -0.745 60.730 61.300 0.291 0.000 1.144 70 I CB 2.060 40.314 38.000 0.423 0.000 1.314 70 I HN 0.695 nan 8.210 nan 0.000 0.445 71 T N 1.879 116.611 114.554 0.297 0.000 2.883 71 T HA 0.855 5.204 4.350 -0.001 0.000 0.301 71 T C -0.904 174.027 174.700 0.384 0.000 1.158 71 T CA -0.943 61.322 62.100 0.275 0.000 1.007 71 T CB 2.156 71.131 68.868 0.179 0.000 1.186 71 T HN 0.727 nan 8.240 nan 0.000 0.499 72 A N 1.359 124.387 122.820 0.347 0.000 2.359 72 A HA 0.666 4.986 4.320 -0.001 0.000 0.303 72 A C -1.068 176.754 177.584 0.397 0.000 1.066 72 A CA -0.696 51.602 52.037 0.435 0.000 0.730 72 A CB 1.386 20.651 19.000 0.442 0.000 1.211 72 A HN 0.849 nan 8.150 nan 0.000 0.439 73 D N 2.115 122.740 120.400 0.374 0.000 2.313 73 D HA 0.173 4.813 4.640 -0.001 0.000 0.239 73 D C 0.695 177.133 176.300 0.230 0.000 1.142 73 D CA -0.175 53.976 54.000 0.251 0.000 0.847 73 D CB 1.195 42.126 40.800 0.217 0.000 1.082 73 D HN 0.401 nan 8.370 nan 0.000 0.480 74 K N 1.858 122.424 120.400 0.278 0.000 2.365 74 K HA -0.066 4.253 4.320 -0.001 0.000 0.199 74 K C 1.449 178.128 176.600 0.130 0.000 1.045 74 K CA 0.446 56.927 56.287 0.324 0.000 0.962 74 K CB 0.110 32.783 32.500 0.287 0.000 0.759 74 K HN 0.490 nan 8.250 nan 0.000 0.469 75 S N -0.880 114.859 115.700 0.065 0.000 2.478 75 S HA -0.042 4.427 4.470 -0.001 0.000 0.222 75 S C 1.450 176.026 174.600 -0.040 0.000 1.008 75 S CA 0.984 59.196 58.200 0.020 0.000 0.928 75 S CB 0.018 63.236 63.200 0.029 0.000 0.781 75 S HN 0.246 nan 8.310 nan 0.000 0.518 76 T N -2.374 112.126 114.554 -0.089 0.000 3.132 76 T HA 0.376 4.725 4.350 -0.001 0.000 0.274 76 T C 0.350 174.847 174.700 -0.338 0.000 1.011 76 T CA 0.201 62.215 62.100 -0.144 0.000 0.899 76 T CB -0.281 68.547 68.868 -0.066 0.000 1.089 76 T HN 0.171 nan 8.240 nan 0.000 0.543 77 S N 1.361 116.703 115.700 -0.597 0.000 3.559 77 S HA -0.135 4.335 4.470 -0.001 0.000 0.369 77 S C 0.089 173.998 174.600 -1.153 0.000 0.987 77 S CA 0.875 58.220 58.200 -1.425 0.000 1.187 77 S CB -1.808 60.879 63.200 -0.855 0.000 0.914 77 S HN 0.835 nan 8.310 nan 0.000 0.480 78 T N 1.185 115.314 114.554 -0.708 0.000 2.841 78 T HA 0.545 4.895 4.350 -0.001 0.000 0.285 78 T C 0.291 174.876 174.700 -0.191 0.000 0.991 78 T CA -0.588 61.256 62.100 -0.426 0.000 0.966 78 T CB 1.713 70.375 68.868 -0.343 0.000 0.962 78 T HN 0.095 nan 8.240 nan 0.000 0.438 79 V N 3.312 123.098 119.914 -0.213 0.000 2.863 79 V HA 0.581 4.701 4.120 -0.001 0.000 0.307 79 V C -0.970 175.086 176.094 -0.064 0.000 1.061 79 V CA -0.597 61.730 62.300 0.045 0.000 1.024 79 V CB 0.906 32.724 31.823 -0.009 0.000 1.049 79 V HN 0.805 nan 8.190 nan 0.000 0.471 80 Y N 1.729 122.234 120.300 0.341 0.000 2.581 80 Y HA 0.693 5.243 4.550 -0.001 0.000 0.345 80 Y C -0.425 175.486 175.900 0.018 0.000 1.036 80 Y CA -0.877 57.337 58.100 0.189 0.000 1.042 80 Y CB 2.044 40.547 38.460 0.073 0.000 1.289 80 Y HN 0.379 nan 8.280 nan 0.000 0.471 81 L N 2.802 123.925 121.223 -0.166 0.000 2.541 81 L HA 0.456 4.795 4.340 -0.001 0.000 0.266 81 L C -1.459 175.220 176.870 -0.320 0.000 0.966 81 L CA -0.314 54.208 54.840 -0.530 0.000 0.871 81 L CB 1.778 42.937 42.059 -1.500 0.000 1.232 81 L HN 0.840 nan 8.230 nan 0.000 0.408 82 E N 5.233 125.307 120.200 -0.210 0.000 2.166 82 E HA 0.418 4.768 4.350 -0.001 0.000 0.275 82 E C -1.796 174.691 176.600 -0.188 0.000 0.941 82 E CA -0.692 55.605 56.400 -0.173 0.000 0.784 82 E CB 2.116 31.739 29.700 -0.128 0.000 1.115 82 E HN 0.474 nan 8.360 nan 0.000 0.399 83 L N 6.085 127.209 121.223 -0.166 0.000 2.372 83 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 83 L C -0.481 176.326 176.870 -0.106 0.000 0.988 83 L CA -0.484 54.277 54.840 -0.132 0.000 0.833 83 L CB 1.180 43.183 42.059 -0.094 0.000 1.236 83 L HN 0.735 nan 8.230 nan 0.000 0.410 84 R N 2.925 123.368 120.500 -0.095 0.000 2.691 84 R HA 0.490 4.829 4.340 -0.001 0.000 0.259 84 R C -0.169 176.100 176.300 -0.051 0.000 1.048 84 R CA -0.499 55.557 56.100 -0.073 0.000 1.086 84 R CB 0.734 30.990 30.300 -0.074 0.000 1.166 84 R HN 0.670 nan 8.270 nan 0.000 0.526 85 N N -0.208 118.469 118.700 -0.039 0.000 2.738 85 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 85 N C -0.891 174.611 175.510 -0.014 0.000 1.047 85 N CA 0.176 53.212 53.050 -0.024 0.000 0.707 85 N CB -0.974 37.501 38.487 -0.020 0.000 0.937 85 N HN 0.450 nan 8.380 nan 0.000 0.545 86 L N 0.581 121.793 121.223 -0.018 0.000 2.601 86 L HA -0.017 4.323 4.340 -0.001 0.000 0.277 86 L C 1.154 178.029 176.870 0.009 0.000 1.219 86 L CA 0.748 55.584 54.840 -0.007 0.000 0.915 86 L CB 0.197 42.244 42.059 -0.019 0.000 1.160 86 L HN 0.191 nan 8.230 nan 0.000 0.494 87 R N 1.395 121.911 120.500 0.026 0.000 2.720 87 R HA 0.207 4.546 4.340 -0.001 0.000 0.272 87 R C 1.202 177.529 176.300 0.044 0.000 0.991 87 R CA -0.077 56.043 56.100 0.033 0.000 1.010 87 R CB 1.739 32.064 30.300 0.042 0.000 1.141 87 R HN 0.735 nan 8.270 nan 0.000 0.494 88 S N 0.150 115.875 115.700 0.042 0.000 2.419 88 S HA -0.168 4.301 4.470 -0.001 0.000 0.235 88 S C 1.053 175.695 174.600 0.069 0.000 1.019 88 S CA 1.611 59.843 58.200 0.053 0.000 0.982 88 S CB -0.229 62.996 63.200 0.042 0.000 0.789 88 S HN 0.735 nan 8.310 nan 0.000 0.490 89 D N 0.876 121.316 120.400 0.067 0.000 2.371 89 D HA -0.097 4.542 4.640 -0.001 0.000 0.221 89 D C 0.411 176.776 176.300 0.109 0.000 0.986 89 D CA 0.589 54.637 54.000 0.081 0.000 0.899 89 D CB -0.405 40.437 40.800 0.070 0.000 0.902 89 D HN 0.332 nan 8.370 nan 0.000 0.530 90 D N 1.000 121.468 120.400 0.114 0.000 2.349 90 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 90 D C 0.081 176.502 176.300 0.202 0.000 1.029 90 D CA 0.350 54.450 54.000 0.167 0.000 0.879 90 D CB 0.099 40.979 40.800 0.133 0.000 0.906 90 D HN 0.101 nan 8.370 nan 0.000 0.528 91 T N 1.572 116.215 114.554 0.148 0.000 2.754 91 T HA 0.417 4.766 4.350 -0.001 0.000 0.282 91 T C 0.279 175.093 174.700 0.190 0.000 0.923 91 T CA -0.017 62.168 62.100 0.143 0.000 1.164 91 T CB 0.631 69.574 68.868 0.125 0.000 0.873 91 T HN 0.123 nan 8.240 nan 0.000 0.537 92 A N 3.272 126.250 122.820 0.264 0.000 2.467 92 A HA 0.683 5.002 4.320 -0.001 0.000 0.301 92 A C -1.283 176.492 177.584 0.319 0.000 1.126 92 A CA -0.803 51.398 52.037 0.273 0.000 0.632 92 A CB 0.894 20.043 19.000 0.249 0.000 1.331 92 A HN 0.499 nan 8.150 nan 0.000 0.482 93 V N 1.064 121.085 119.914 0.177 0.000 2.370 93 V HA 0.453 4.573 4.120 -0.001 0.000 0.279 93 V C -1.403 174.674 176.094 -0.029 0.000 1.029 93 V CA -0.283 62.029 62.300 0.020 0.000 0.870 93 V CB 0.609 32.303 31.823 -0.214 0.000 0.984 93 V HN 0.601 nan 8.190 nan 0.000 0.451 94 Y N 4.925 125.097 120.300 -0.214 0.000 2.385 94 Y HA 0.595 5.145 4.550 -0.001 0.000 0.341 94 Y C -0.145 175.810 175.900 0.092 0.000 0.965 94 Y CA -1.458 56.657 58.100 0.024 0.000 1.180 94 Y CB 0.607 39.137 38.460 0.117 0.000 1.139 94 Y HN 0.483 nan 8.280 nan 0.000 0.502 95 F N 2.346 122.565 119.950 0.448 0.000 2.397 95 F HA 0.548 5.075 4.527 -0.001 0.000 0.331 95 F C 0.400 176.172 175.800 -0.048 0.000 1.090 95 F CA -1.235 56.940 58.000 0.291 0.000 1.065 95 F CB 0.904 40.165 39.000 0.435 0.000 1.184 95 F HN 0.453 nan 8.300 nan 0.000 0.499 96 c N 1.142 119.571 118.600 -0.286 0.000 2.376 96 c HA 1.001 5.571 4.570 -0.001 0.000 0.335 96 c C -0.066 173.765 174.090 -0.432 0.000 1.229 96 c CA -0.615 55.123 56.329 -0.985 0.000 1.867 96 c CB 0.127 41.813 42.510 -1.374 0.000 2.319 96 c HN 1.088 nan 8.230 nan 0.000 0.515 97 A N 2.135 124.674 122.820 -0.469 0.000 2.504 97 A HA 1.107 5.427 4.320 -0.001 0.000 0.285 97 A C -0.177 177.317 177.584 -0.150 0.000 1.261 97 A CA -0.080 51.674 52.037 -0.472 0.000 0.741 97 A CB 1.411 19.694 19.000 -1.195 0.000 1.327 97 A HN 2.561 nan 8.150 nan 0.000 0.441 98 G N -1.904 106.787 108.800 -0.182 0.000 2.387 98 G HA2 0.671 4.631 3.960 -0.001 0.000 0.294 98 G HA3 0.671 4.631 3.960 -0.001 0.000 0.294 98 G C -1.122 173.728 174.900 -0.084 0.000 1.509 98 G CA 0.319 45.306 45.100 -0.188 0.000 0.806 98 G HN 2.030 nan 8.290 nan 0.000 0.546 99 V N -1.936 117.881 119.914 -0.162 0.000 3.167 99 V HA 0.869 4.989 4.120 -0.001 0.000 0.310 99 V C -0.935 175.034 176.094 -0.209 0.000 1.207 99 V CA -1.437 60.773 62.300 -0.151 0.000 1.059 99 V CB 1.655 33.157 31.823 -0.535 0.000 1.079 99 V HN 1.346 nan 8.190 nan 0.000 0.446 100 Y N 0.535 120.515 120.300 -0.533 0.000 2.342 100 Y HA 0.639 5.189 4.550 -0.001 0.000 0.334 100 Y C 0.877 176.403 175.900 -0.623 0.000 1.067 100 Y CA -0.266 57.260 58.100 -0.957 0.000 1.128 100 Y CB 1.969 39.877 38.460 -0.920 0.000 1.200 100 Y HN 0.819 nan 8.280 nan 0.000 0.464 101 E N 3.206 122.684 120.200 -1.204 0.000 2.134 101 E HA 0.248 4.598 4.350 -0.001 0.000 0.194 101 E C 1.099 177.074 176.600 -1.042 0.000 0.937 101 E CA 0.869 56.639 56.400 -1.050 0.000 0.874 101 E CB 0.222 29.087 29.700 -1.391 0.000 0.853 101 E HN 1.006 nan 8.360 nan 0.000 0.471 102 G N 1.432 109.516 108.800 -1.193 0.000 2.425 102 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.177 102 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.177 102 G C 0.763 175.510 174.900 -0.254 0.000 0.999 102 G CA 0.458 45.136 45.100 -0.703 0.000 0.723 102 G HN 0.198 nan 8.290 nan 0.000 0.491 103 E N 1.194 121.305 120.200 -0.149 0.000 2.557 103 E HA 0.297 4.646 4.350 -0.001 0.000 0.342 103 E C 1.722 178.322 176.600 -0.001 0.000 0.840 103 E CA 2.240 58.643 56.400 0.005 0.000 1.962 103 E CB -0.801 28.969 29.700 0.118 0.000 0.849 103 E HN 2.012 nan 8.360 nan 0.000 0.579 104 A N 0.485 123.315 122.820 0.017 0.000 2.416 104 A HA -0.189 4.130 4.320 -0.001 0.000 0.293 104 A C -0.323 177.280 177.584 0.031 0.000 1.452 104 A CA 1.127 53.186 52.037 0.037 0.000 0.738 104 A CB -2.334 16.704 19.000 0.062 0.000 1.123 104 A HN 0.630 nan 8.150 nan 0.000 0.389 105 D N -0.883 119.528 120.400 0.019 0.000 2.828 105 D HA -0.156 4.483 4.640 -0.001 0.000 0.241 105 D C 0.615 176.924 176.300 0.016 0.000 1.142 105 D CA 1.794 55.804 54.000 0.015 0.000 0.755 105 D CB -0.947 39.865 40.800 0.021 0.000 1.014 105 D HN 0.914 nan 8.370 nan 0.000 0.420 106 E N -1.553 118.654 120.200 0.011 0.000 2.641 106 E HA 0.245 4.595 4.350 -0.001 0.000 0.201 106 E C 1.600 178.205 176.600 0.007 0.000 0.921 106 E CA 0.239 56.646 56.400 0.012 0.000 1.551 106 E CB 0.744 30.453 29.700 0.015 0.000 1.640 106 E HN 0.280 nan 8.360 nan 0.000 0.906 107 G N 2.455 111.257 108.800 0.004 0.000 2.234 107 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 107 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 107 G C 0.215 175.127 174.900 0.020 0.000 0.987 107 G CA 0.831 45.931 45.100 0.001 0.000 0.625 107 G HN 0.288 nan 8.290 nan 0.000 0.532 108 E N -0.435 119.779 120.200 0.022 0.000 2.354 108 E HA 0.544 4.894 4.350 -0.001 0.000 0.269 108 E C -1.077 175.566 176.600 0.072 0.000 1.036 108 E CA -0.709 55.703 56.400 0.021 0.000 0.876 108 E CB 0.365 30.057 29.700 -0.013 0.000 1.009 108 E HN 0.389 nan 8.360 nan 0.000 0.416 109 Y N 3.565 123.791 120.300 -0.124 0.000 2.265 109 Y HA 0.083 4.633 4.550 -0.001 0.000 0.324 109 Y C -0.581 175.236 175.900 -0.138 0.000 1.197 109 Y CA -0.585 57.418 58.100 -0.161 0.000 1.318 109 Y CB 0.733 39.108 38.460 -0.141 0.000 1.223 109 Y HN 0.611 nan 8.280 nan 0.000 0.419 110 D N 1.998 122.193 120.400 -0.341 0.000 2.144 110 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 110 D C 0.603 176.773 176.300 -0.217 0.000 0.984 110 D CA 2.122 55.984 54.000 -0.230 0.000 0.834 110 D CB 0.128 40.788 40.800 -0.234 0.000 0.955 110 D HN 0.566 nan 8.370 nan 0.000 0.465 111 N N 0.874 119.329 118.700 -0.408 0.000 2.814 111 N HA -0.162 4.577 4.740 -0.001 0.000 0.247 111 N C -1.332 174.030 175.510 -0.247 0.000 1.089 111 N CA 0.150 53.054 53.050 -0.243 0.000 0.682 111 N CB -1.467 37.015 38.487 -0.009 0.000 0.970 111 N HN 0.234 nan 8.380 nan 0.000 0.554 112 N N 0.170 118.645 118.700 -0.375 0.000 2.440 112 N HA 0.054 4.794 4.740 -0.001 0.000 0.265 112 N C 1.474 176.732 175.510 -0.419 0.000 1.239 112 N CA 0.892 53.693 53.050 -0.416 0.000 0.909 112 N CB 0.647 38.688 38.487 -0.744 0.000 1.066 112 N HN 0.446 nan 8.380 nan 0.000 0.474 113 G N 2.109 110.774 108.800 -0.226 0.000 2.551 113 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.216 113 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.216 113 G C 0.541 175.387 174.900 -0.090 0.000 1.137 113 G CA -0.009 45.011 45.100 -0.133 0.000 0.798 113 G HN 0.594 nan 8.290 nan 0.000 0.536 114 F N -0.274 119.654 119.950 -0.036 0.000 2.373 114 F HA 0.693 5.219 4.527 -0.001 0.000 0.302 114 F C -0.298 175.484 175.800 -0.031 0.000 1.247 114 F CA -1.603 56.393 58.000 -0.008 0.000 1.169 114 F CB 0.480 39.477 39.000 -0.006 0.000 1.309 114 F HN -0.220 nan 8.300 nan 0.000 0.537 115 L N 1.316 122.662 121.223 0.206 0.000 2.372 115 L HA 0.412 4.752 4.340 -0.001 0.000 0.274 115 L C 0.442 177.408 176.870 0.161 0.000 0.988 115 L CA -0.737 54.082 54.840 -0.036 0.000 0.833 115 L CB 1.749 43.604 42.059 -0.340 0.000 1.236 115 L HN 0.728 nan 8.230 nan 0.000 0.410 116 K N 1.075 121.488 120.400 0.022 0.000 2.168 116 K HA 0.176 4.495 4.320 -0.001 0.000 0.201 116 K C 0.432 176.947 176.600 -0.143 0.000 1.049 116 K CA 1.048 57.310 56.287 -0.042 0.000 0.974 116 K CB 0.417 32.780 32.500 -0.229 0.000 0.792 116 K HN 0.473 nan 8.250 nan 0.000 0.463 117 H N -1.353 117.792 119.070 0.125 0.000 2.492 117 H HA 0.264 4.820 4.556 -0.001 0.000 0.345 117 H C -0.830 174.525 175.328 0.045 0.000 1.136 117 H CA -0.645 55.497 56.048 0.157 0.000 1.202 117 H CB 0.795 30.627 29.762 0.117 0.000 1.524 117 H HN 0.072 nan 8.280 nan 0.000 0.506 118 W N -0.052 121.329 121.300 0.136 0.000 3.017 118 W HA 0.551 5.210 4.660 -0.001 0.000 0.341 118 W C 0.364 176.924 176.519 0.068 0.000 1.180 118 W CA -0.788 56.590 57.345 0.053 0.000 1.097 118 W CB 1.233 30.659 29.460 -0.056 0.000 1.468 118 W HN 0.704 nan 8.180 nan 0.000 0.584 119 G N 0.142 109.173 108.800 0.384 0.000 2.537 119 G HA2 0.335 4.295 3.960 -0.001 0.000 0.323 119 G HA3 0.335 4.295 3.960 -0.001 0.000 0.323 119 G C 0.380 175.508 174.900 0.380 0.000 1.207 119 G CA -0.483 44.786 45.100 0.282 0.000 0.976 119 G HN 0.488 nan 8.290 nan 0.000 0.487 120 Q N -0.174 119.779 119.800 0.256 0.000 2.226 120 Q HA 0.183 4.522 4.340 -0.001 0.000 0.204 120 Q C 0.876 177.070 176.000 0.324 0.000 0.975 120 Q CA 1.355 57.305 55.803 0.244 0.000 0.866 120 Q CB -0.271 28.549 28.738 0.137 0.000 0.915 120 Q HN 1.880 nan 8.270 nan 0.000 0.440 121 G N -0.250 108.713 108.800 0.272 0.000 2.674 121 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.686 121 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.686 121 G C -0.943 173.950 174.900 -0.012 0.000 1.195 121 G CA -0.312 44.775 45.100 -0.021 0.000 0.776 121 G HN 0.176 nan 8.290 nan 0.000 0.654 122 T N 1.809 116.337 114.554 -0.044 0.000 2.906 122 T HA 0.509 4.859 4.350 -0.001 0.000 0.302 122 T C -0.077 174.608 174.700 -0.025 0.000 1.002 122 T CA -0.465 61.639 62.100 0.006 0.000 0.988 122 T CB 1.548 70.454 68.868 0.065 0.000 0.972 122 T HN 1.044 nan 8.240 nan 0.000 0.447 123 L N 5.063 126.264 121.223 -0.036 0.000 2.331 123 L HA 0.620 4.960 4.340 -0.001 0.000 0.278 123 L C -0.803 176.027 176.870 -0.067 0.000 1.106 123 L CA 0.020 54.841 54.840 -0.031 0.000 0.824 123 L CB 0.655 42.697 42.059 -0.029 0.000 1.142 123 L HN 0.440 nan 8.230 nan 0.000 0.443 124 V N 4.479 124.343 119.914 -0.084 0.000 2.409 124 V HA 0.439 4.559 4.120 -0.001 0.000 0.290 124 V C -0.193 175.867 176.094 -0.057 0.000 1.017 124 V CA -0.508 61.701 62.300 -0.152 0.000 0.841 124 V CB 1.585 33.166 31.823 -0.403 0.000 1.003 124 V HN 0.886 nan 8.190 nan 0.000 0.426 125 T N 4.274 118.809 114.554 -0.030 0.000 2.794 125 T HA 0.641 4.991 4.350 -0.001 0.000 0.280 125 T C -0.312 174.427 174.700 0.066 0.000 0.987 125 T CA -0.521 61.596 62.100 0.027 0.000 0.993 125 T CB 1.807 70.662 68.868 -0.020 0.000 0.939 125 T HN 0.304 nan 8.240 nan 0.000 0.449 126 V N 3.881 123.855 119.914 0.100 0.000 2.376 126 V HA 0.680 4.799 4.120 -0.001 0.000 0.287 126 V C -0.204 175.978 176.094 0.146 0.000 1.015 126 V CA -0.586 61.774 62.300 0.100 0.000 0.834 126 V CB 1.290 33.145 31.823 0.053 0.000 1.001 126 V HN 1.114 nan 8.190 nan 0.000 0.428 127 T N 1.264 115.929 114.554 0.184 0.000 2.942 127 T HA 0.188 4.537 4.350 -0.001 0.000 0.327 127 T C 0.822 175.512 174.700 -0.016 0.000 1.360 127 T CA -0.048 62.130 62.100 0.130 0.000 1.055 127 T CB 1.858 70.910 68.868 0.306 0.000 1.261 127 T HN 0.634 nan 8.240 nan 0.000 0.485 128 S N 0.551 116.197 115.700 -0.089 0.000 2.447 128 S HA 0.201 4.671 4.470 -0.001 0.000 0.233 128 S C 1.235 175.684 174.600 -0.252 0.000 1.006 128 S CA 0.160 58.284 58.200 -0.128 0.000 0.957 128 S CB -0.300 62.841 63.200 -0.098 0.000 0.773 128 S HN 1.043 nan 8.310 nan 0.000 0.507 129 A N 1.610 124.151 122.820 -0.465 0.000 2.425 129 A HA 0.584 4.904 4.320 -0.001 0.000 0.242 129 A C 0.472 177.508 177.584 -0.913 0.000 1.077 129 A CA -0.370 51.219 52.037 -0.746 0.000 0.781 129 A CB 0.227 18.604 19.000 -1.038 0.000 1.020 129 A HN 0.355 nan 8.150 nan 0.000 0.494 130 S N -0.160 115.216 115.700 -0.540 0.000 2.690 130 S HA 0.509 4.979 4.470 -0.001 0.000 0.291 130 S C 0.327 174.933 174.600 0.011 0.000 1.138 130 S CA -0.525 57.542 58.200 -0.221 0.000 1.013 130 S CB 1.225 64.371 63.200 -0.089 0.000 1.053 130 S HN 0.787 nan 8.310 nan 0.000 0.539 131 T N 3.092 117.789 114.554 0.239 0.000 2.932 131 T HA 0.293 4.642 4.350 -0.001 0.000 0.312 131 T C 0.005 174.837 174.700 0.220 0.000 1.071 131 T CA 0.068 62.368 62.100 0.334 0.000 1.128 131 T CB -0.236 68.742 68.868 0.182 0.000 0.984 131 T HN 0.693 nan 8.240 nan 0.000 0.549 132 K N 0.202 120.771 120.400 0.282 0.000 2.600 132 K HA 0.528 4.847 4.320 -0.001 0.000 0.262 132 K C -0.325 176.478 176.600 0.339 0.000 0.935 132 K CA -1.177 55.249 56.287 0.231 0.000 0.866 132 K CB 0.714 33.325 32.500 0.185 0.000 1.354 132 K HN 0.652 nan 8.250 nan 0.000 0.419 133 G N 2.530 111.481 108.800 0.253 0.000 2.544 133 G HA2 0.402 4.362 3.960 -0.001 0.000 0.242 133 G HA3 0.402 4.362 3.960 -0.001 0.000 0.242 133 G C -2.213 172.808 174.900 0.201 0.000 1.247 133 G CA -1.007 44.272 45.100 0.298 0.000 0.840 133 G HN 0.535 nan 8.290 nan 0.000 0.578 134 P HA 0.267 nan 4.420 nan 0.000 0.279 134 P C -0.527 176.730 177.300 -0.072 0.000 1.276 134 P CA -0.524 62.604 63.100 0.046 0.000 0.801 134 P CB 1.403 33.040 31.700 -0.104 0.000 1.127 135 S N -0.007 115.610 115.700 -0.139 0.000 2.420 135 S HA 0.288 4.757 4.470 -0.001 0.000 0.313 135 S C -0.035 174.156 174.600 -0.683 0.000 1.079 135 S CA -0.556 57.384 58.200 -0.434 0.000 1.104 135 S CB 0.040 62.992 63.200 -0.413 0.000 0.969 135 S HN 0.146 nan 8.310 nan 0.000 0.471 136 V N 5.654 125.211 119.914 -0.596 0.000 2.385 136 V HA 0.436 4.555 4.120 -0.001 0.000 0.269 136 V C -0.703 175.081 176.094 -0.518 0.000 1.043 136 V CA -0.258 61.779 62.300 -0.439 0.000 0.906 136 V CB -0.285 31.389 31.823 -0.248 0.000 0.995 136 V HN 0.642 nan 8.190 nan 0.000 0.467 137 F N 6.683 126.652 119.950 0.032 0.000 2.522 137 F HA 0.682 5.209 4.527 -0.001 0.000 0.324 137 F C -2.190 173.647 175.800 0.061 0.000 1.077 137 F CA -2.862 55.164 58.000 0.044 0.000 0.944 137 F CB 2.239 41.268 39.000 0.048 0.000 1.175 137 F HN 0.279 nan 8.300 nan 0.000 0.468 138 P HA 0.303 nan 4.420 nan 0.000 0.287 138 P C -1.001 176.413 177.300 0.189 0.000 1.270 138 P CA -0.507 62.719 63.100 0.211 0.000 0.844 138 P CB 2.139 33.949 31.700 0.183 0.000 1.068 139 L N 1.899 123.231 121.223 0.182 0.000 2.494 139 L HA 0.373 4.713 4.340 -0.001 0.000 0.251 139 L C 0.807 177.736 176.870 0.099 0.000 1.119 139 L CA -0.921 53.997 54.840 0.131 0.000 1.026 139 L CB -0.808 41.331 42.059 0.135 0.000 1.370 139 L HN 0.441 nan 8.230 nan 0.000 0.426 140 A N 3.865 126.737 122.820 0.088 0.000 2.603 140 A HA 0.218 4.537 4.320 -0.001 0.000 0.235 140 A C -1.843 175.766 177.584 0.043 0.000 1.035 140 A CA -0.536 51.542 52.037 0.069 0.000 0.755 140 A CB -0.741 18.295 19.000 0.060 0.000 0.954 140 A HN 0.492 nan 8.150 nan 0.000 0.511 141 P HA -0.065 nan 4.420 nan 0.000 0.251 141 P C 1.127 178.433 177.300 0.010 0.000 1.154 141 P CA 1.057 64.162 63.100 0.008 0.000 0.805 141 P CB 0.171 31.878 31.700 0.010 0.000 0.759 142 S N 1.292 116.995 115.700 0.005 0.000 2.432 142 S HA -0.206 4.263 4.470 -0.001 0.000 0.243 142 S C 0.691 175.294 174.600 0.005 0.000 1.069 142 S CA 1.275 59.478 58.200 0.006 0.000 1.047 142 S CB -0.414 62.787 63.200 0.002 0.000 0.854 142 S HN 0.493 nan 8.310 nan 0.000 0.474 143 S N -1.291 114.411 115.700 0.003 0.000 2.751 143 S HA 0.231 4.700 4.470 -0.001 0.000 0.289 143 S C 0.155 174.756 174.600 0.001 0.000 0.965 143 S CA -0.771 57.432 58.200 0.004 0.000 0.855 143 S CB 0.985 64.187 63.200 0.003 0.000 1.068 143 S HN 0.078 nan 8.310 nan 0.000 0.462 144 K N 1.279 121.682 120.400 0.005 0.000 2.015 144 K HA -0.064 4.255 4.320 -0.001 0.000 0.216 144 K C 0.767 177.366 176.600 -0.002 0.000 1.052 144 K CA 1.476 57.765 56.287 0.004 0.000 0.937 144 K CB -0.590 31.914 32.500 0.007 0.000 0.719 144 K HN 0.589 nan 8.250 nan 0.000 0.446 145 S N 0.828 116.527 115.700 -0.001 0.000 2.562 145 S HA 0.273 4.743 4.470 -0.001 0.000 0.275 145 S C 0.438 175.035 174.600 -0.005 0.000 1.281 145 S CA -0.551 57.647 58.200 -0.004 0.000 1.045 145 S CB 1.601 64.800 63.200 -0.002 0.000 0.962 145 S HN 0.430 nan 8.310 nan 0.000 0.503 146 T N -1.012 113.537 114.554 -0.008 0.000 2.618 146 T HA 0.454 4.803 4.350 -0.001 0.000 0.286 146 T C -0.344 174.352 174.700 -0.007 0.000 1.027 146 T CA -0.922 61.172 62.100 -0.008 0.000 1.063 146 T CB 0.501 69.361 68.868 -0.014 0.000 1.440 146 T HN 0.237 nan 8.240 nan 0.000 0.505 147 S N 0.948 116.644 115.700 -0.005 0.000 2.560 147 S HA 0.454 4.923 4.470 -0.001 0.000 0.323 147 S C 1.408 176.005 174.600 -0.005 0.000 1.191 147 S CA 0.692 58.890 58.200 -0.003 0.000 1.231 147 S CB -0.788 62.413 63.200 0.001 0.000 1.224 147 S HN 1.450 nan 8.310 nan 0.000 0.545 148 G N 2.448 111.245 108.800 -0.005 0.000 2.604 148 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.205 148 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.205 148 G C 0.677 175.572 174.900 -0.009 0.000 1.186 148 G CA 0.011 45.107 45.100 -0.007 0.000 0.753 148 G HN 1.719 nan 8.290 nan 0.000 0.526 149 G N -1.381 107.412 108.800 -0.012 0.000 2.321 149 G HA2 0.258 4.218 3.960 -0.001 0.000 0.174 149 G HA3 0.258 4.218 3.960 -0.001 0.000 0.174 149 G C -0.049 174.838 174.900 -0.021 0.000 1.008 149 G CA 0.729 45.821 45.100 -0.013 0.000 0.739 149 G HN 1.520 nan 8.290 nan 0.000 0.502 150 T N 1.927 116.464 114.554 -0.029 0.000 2.770 150 T HA 0.722 5.072 4.350 -0.001 0.000 0.297 150 T C 0.706 175.372 174.700 -0.057 0.000 0.997 150 T CA 0.452 62.525 62.100 -0.046 0.000 0.949 150 T CB 1.582 70.417 68.868 -0.054 0.000 0.941 150 T HN 1.106 nan 8.240 nan 0.000 0.457 151 A N 2.959 125.741 122.820 -0.064 0.000 2.409 151 A HA 0.730 5.050 4.320 -0.001 0.000 0.246 151 A C 0.451 177.967 177.584 -0.114 0.000 1.099 151 A CA -0.464 51.531 52.037 -0.071 0.000 0.789 151 A CB 0.012 18.974 19.000 -0.063 0.000 1.053 151 A HN 1.127 nan 8.150 nan 0.000 0.503 152 A N 0.639 123.395 122.820 -0.107 0.000 2.459 152 A HA 0.613 4.932 4.320 -0.001 0.000 0.296 152 A C -0.735 176.779 177.584 -0.117 0.000 1.039 152 A CA -0.458 51.498 52.037 -0.136 0.000 0.698 152 A CB 0.913 19.867 19.000 -0.077 0.000 1.261 152 A HN 1.744 nan 8.150 nan 0.000 0.405 153 L N -0.346 120.766 121.223 -0.185 0.000 2.389 153 L HA 1.105 5.445 4.340 -0.001 0.000 0.249 153 L C 0.150 176.969 176.870 -0.085 0.000 1.083 153 L CA -0.147 54.630 54.840 -0.105 0.000 0.876 153 L CB 0.597 42.596 42.059 -0.100 0.000 1.489 153 L HN 1.550 nan 8.230 nan 0.000 0.412 154 G N -1.181 107.700 108.800 0.134 0.000 2.450 154 G HA2 0.488 4.448 3.960 -0.001 0.000 0.273 154 G HA3 0.488 4.448 3.960 -0.001 0.000 0.273 154 G C -2.016 173.171 174.900 0.480 0.000 1.221 154 G CA -0.064 45.284 45.100 0.413 0.000 0.900 154 G HN 0.827 nan 8.290 nan 0.000 0.483 155 c N -0.557 118.278 118.600 0.392 0.000 2.686 155 c HA 0.674 5.244 4.570 -0.001 0.000 0.318 155 c C -0.670 173.529 174.090 0.181 0.000 1.160 155 c CA -0.534 55.923 56.329 0.213 0.000 1.396 155 c CB 0.785 43.316 42.510 0.036 0.000 1.924 155 c HN 0.795 nan 8.230 nan 0.000 0.471 156 L N 4.361 125.696 121.223 0.187 0.000 2.255 156 L HA 0.630 4.969 4.340 -0.001 0.000 0.289 156 L C -0.472 176.476 176.870 0.130 0.000 1.046 156 L CA 0.275 55.236 54.840 0.201 0.000 0.816 156 L CB 0.955 43.185 42.059 0.286 0.000 1.197 156 L HN 0.535 nan 8.230 nan 0.000 0.427 157 V N 6.394 126.363 119.914 0.092 0.000 2.240 157 V HA 0.351 4.470 4.120 -0.001 0.000 0.265 157 V C 0.176 176.372 176.094 0.169 0.000 1.073 157 V CA -0.620 61.684 62.300 0.007 0.000 0.857 157 V CB 0.092 31.847 31.823 -0.113 0.000 1.114 157 V HN 0.816 nan 8.190 nan 0.000 0.469 158 K N 1.494 122.002 120.400 0.180 0.000 2.258 158 K HA 0.573 4.893 4.320 -0.001 0.000 0.236 158 K C -0.476 176.274 176.600 0.249 0.000 1.008 158 K CA -0.600 55.844 56.287 0.262 0.000 0.869 158 K CB 1.517 34.164 32.500 0.244 0.000 1.171 158 K HN 0.227 nan 8.250 nan 0.000 0.447 159 D N 0.111 120.628 120.400 0.195 0.000 2.723 159 D HA -0.186 4.453 4.640 -0.001 0.000 0.236 159 D C -1.128 175.294 176.300 0.204 0.000 1.138 159 D CA 1.403 55.491 54.000 0.146 0.000 0.676 159 D CB -1.808 39.073 40.800 0.135 0.000 1.069 159 D HN 0.569 nan 8.370 nan 0.000 0.430 160 Y N -2.420 117.953 120.300 0.122 0.000 2.487 160 Y HA 0.647 5.197 4.550 -0.001 0.000 0.337 160 Y C 0.429 176.518 175.900 0.315 0.000 1.076 160 Y CA -1.533 56.657 58.100 0.150 0.000 1.115 160 Y CB 0.745 39.149 38.460 -0.094 0.000 1.235 160 Y HN -0.145 nan 8.280 nan 0.000 0.468 161 F N 2.514 122.628 119.950 0.273 0.000 2.324 161 F HA 0.528 5.055 4.527 -0.001 0.000 0.260 161 F C -2.127 173.883 175.800 0.350 0.000 1.073 161 F CA -1.218 56.902 58.000 0.201 0.000 1.073 161 F CB -0.911 38.169 39.000 0.134 0.000 1.114 161 F HN 0.366 nan 8.300 nan 0.000 0.588 162 P HA -0.009 nan 4.420 nan 0.000 0.263 162 P C 0.429 177.798 177.300 0.115 0.000 1.195 162 P CA 0.508 63.432 63.100 -0.294 0.000 0.762 162 P CB 0.427 32.045 31.700 -0.136 0.000 0.799 163 Q N 5.192 124.905 119.800 -0.144 0.000 2.118 163 Q HA -0.151 4.189 4.340 -0.001 0.000 0.211 163 Q C -0.956 175.062 176.000 0.029 0.000 0.998 163 Q CA 1.849 57.502 55.803 -0.249 0.000 0.872 163 Q CB -1.981 26.434 28.738 -0.539 0.000 0.925 163 Q HN 0.495 nan 8.270 nan 0.000 0.414 164 P HA -0.054 nan 4.420 nan 0.000 0.243 164 P C -0.734 176.602 177.300 0.061 0.000 1.134 164 P CA 0.535 63.657 63.100 0.037 0.000 1.109 164 P CB -0.087 31.634 31.700 0.035 0.000 1.140 165 V N 4.328 124.181 119.914 -0.102 0.000 2.656 165 V HA 0.529 4.649 4.120 -0.001 0.000 0.307 165 V C -0.030 175.957 176.094 -0.178 0.000 1.051 165 V CA -0.300 61.837 62.300 -0.272 0.000 0.893 165 V CB 2.710 34.075 31.823 -0.762 0.000 0.999 165 V HN 0.577 nan 8.190 nan 0.000 0.426 166 T N 2.955 117.416 114.554 -0.155 0.000 2.863 166 T HA 0.843 5.193 4.350 -0.001 0.000 0.285 166 T C -1.034 173.575 174.700 -0.152 0.000 1.009 166 T CA -0.684 61.345 62.100 -0.118 0.000 0.989 166 T CB 1.677 70.499 68.868 -0.077 0.000 1.004 166 T HN 0.465 nan 8.240 nan 0.000 0.455 167 V N 2.248 122.077 119.914 -0.142 0.000 2.709 167 V HA 0.772 4.891 4.120 -0.001 0.000 0.308 167 V C -0.231 175.742 176.094 -0.201 0.000 1.062 167 V CA -0.678 61.498 62.300 -0.207 0.000 0.901 167 V CB 2.072 33.770 31.823 -0.209 0.000 1.003 167 V HN 1.191 nan 8.190 nan 0.000 0.425 168 S N 1.626 117.142 115.700 -0.307 0.000 2.740 168 S HA 0.772 5.241 4.470 -0.001 0.000 0.300 168 S C -1.798 172.515 174.600 -0.478 0.000 1.147 168 S CA -0.740 57.326 58.200 -0.224 0.000 0.871 168 S CB 1.990 65.130 63.200 -0.100 0.000 1.173 168 S HN 0.641 nan 8.310 nan 0.000 0.510 169 W N 0.946 122.255 121.300 0.015 0.000 2.883 169 W HA 0.491 5.150 4.660 -0.001 0.000 0.335 169 W C -0.047 176.504 176.519 0.053 0.000 1.083 169 W CA -0.479 56.894 57.345 0.045 0.000 1.233 169 W CB 0.556 30.046 29.460 0.050 0.000 1.412 169 W HN 0.861 nan 8.180 nan 0.000 0.490 170 N N 2.299 121.174 118.700 0.292 0.000 2.716 170 N HA -0.254 4.486 4.740 -0.001 0.000 0.250 170 N C 0.033 175.599 175.510 0.092 0.000 1.033 170 N CA 0.837 53.989 53.050 0.171 0.000 0.727 170 N CB -0.828 37.766 38.487 0.179 0.000 0.950 170 N HN 0.528 nan 8.380 nan 0.000 0.541 171 S N -1.981 113.748 115.700 0.049 0.000 3.549 171 S HA -0.196 4.274 4.470 -0.001 0.000 0.366 171 S C 1.426 176.044 174.600 0.030 0.000 1.012 171 S CA 1.495 59.705 58.200 0.017 0.000 1.141 171 S CB -1.639 61.566 63.200 0.009 0.000 0.910 171 S HN 1.223 nan 8.310 nan 0.000 0.471 172 G N -0.635 108.197 108.800 0.054 0.000 2.176 172 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.253 172 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.253 172 G C 0.842 175.781 174.900 0.066 0.000 0.979 172 G CA 0.853 45.987 45.100 0.056 0.000 0.641 172 G HN 1.656 nan 8.290 nan 0.000 0.530 173 A N -0.925 121.941 122.820 0.077 0.000 1.970 173 A HA 0.584 4.903 4.320 -0.001 0.000 0.216 173 A C 1.197 178.833 177.584 0.088 0.000 1.170 173 A CA 1.693 53.771 52.037 0.069 0.000 0.645 173 A CB 0.061 19.096 19.000 0.058 0.000 0.816 173 A HN 1.362 nan 8.150 nan 0.000 0.447 174 L N 0.767 122.073 121.223 0.138 0.000 2.287 174 L HA 0.552 4.892 4.340 -0.001 0.000 0.287 174 L C 0.574 177.527 176.870 0.138 0.000 1.022 174 L CA 1.049 55.975 54.840 0.145 0.000 0.814 174 L CB 1.508 43.705 42.059 0.229 0.000 1.217 174 L HN 0.251 nan 8.230 nan 0.000 0.420 175 T N -1.525 113.072 114.554 0.071 0.000 3.073 175 T HA 0.168 4.517 4.350 -0.001 0.000 0.264 175 T C 0.391 175.094 174.700 0.005 0.000 0.893 175 T CA 0.384 62.519 62.100 0.059 0.000 0.863 175 T CB -0.273 68.626 68.868 0.053 0.000 1.247 175 T HN 0.563 nan 8.240 nan 0.000 0.546 176 S N 1.026 116.713 115.700 -0.021 0.000 2.545 176 S HA 0.587 5.056 4.470 -0.001 0.000 0.275 176 S C 1.558 176.085 174.600 -0.122 0.000 1.299 176 S CA 0.072 58.242 58.200 -0.051 0.000 1.048 176 S CB 0.831 64.009 63.200 -0.036 0.000 0.938 176 S HN 1.332 nan 8.310 nan 0.000 0.496 177 G N 0.785 109.498 108.800 -0.146 0.000 2.234 177 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 177 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 177 G C 0.251 174.864 174.900 -0.478 0.000 0.987 177 G CA 0.061 44.998 45.100 -0.271 0.000 0.625 177 G HN 1.989 nan 8.290 nan 0.000 0.532 178 V N -1.466 118.255 119.914 -0.322 0.000 2.963 178 V HA 0.702 4.822 4.120 -0.001 0.000 0.306 178 V C 0.150 176.136 176.094 -0.180 0.000 1.077 178 V CA -0.428 61.701 62.300 -0.285 0.000 1.124 178 V CB 1.188 32.985 31.823 -0.043 0.000 0.987 178 V HN 0.409 nan 8.190 nan 0.000 0.487 179 H N 1.676 120.672 119.070 -0.123 0.000 3.172 179 H HA 0.465 5.020 4.556 -0.001 0.000 0.322 179 H C -0.598 174.526 175.328 -0.340 0.000 1.003 179 H CA -0.569 55.287 56.048 -0.319 0.000 1.466 179 H CB 1.450 30.921 29.762 -0.485 0.000 1.673 179 H HN 0.829 nan 8.280 nan 0.000 0.512 180 T N 5.080 119.547 114.554 -0.144 0.000 2.929 180 T HA 0.265 4.614 4.350 -0.001 0.000 0.331 180 T C 0.407 175.025 174.700 -0.136 0.000 1.120 180 T CA -0.530 61.538 62.100 -0.053 0.000 0.973 180 T CB -0.509 68.375 68.868 0.027 0.000 1.036 180 T HN 0.165 nan 8.240 nan 0.000 0.502 181 F N 3.593 123.600 119.950 0.094 0.000 2.563 181 F HA 0.250 4.777 4.527 -0.001 0.000 0.363 181 F C -1.547 174.287 175.800 0.057 0.000 1.123 181 F CA -2.026 56.011 58.000 0.062 0.000 1.307 181 F CB -0.323 38.715 39.000 0.065 0.000 1.115 181 F HN 0.312 nan 8.300 nan 0.000 0.592 182 P HA 0.068 nan 4.420 nan 0.000 0.266 182 P C -0.725 176.665 177.300 0.150 0.000 1.193 182 P CA -0.125 63.050 63.100 0.126 0.000 0.770 182 P CB 0.447 32.209 31.700 0.103 0.000 0.836 183 A N 2.566 125.451 122.820 0.109 0.000 2.466 183 A HA 0.306 4.626 4.320 -0.001 0.000 0.238 183 A C -0.064 177.622 177.584 0.169 0.000 1.074 183 A CA 0.150 52.269 52.037 0.136 0.000 0.774 183 A CB 0.003 19.022 19.000 0.031 0.000 1.015 183 A HN 0.395 nan 8.150 nan 0.000 0.498 184 V N 2.093 122.140 119.914 0.221 0.000 2.769 184 V HA 0.423 4.543 4.120 -0.001 0.000 0.312 184 V C -0.680 175.563 176.094 0.249 0.000 1.061 184 V CA -0.632 61.788 62.300 0.200 0.000 0.931 184 V CB 1.777 33.674 31.823 0.123 0.000 1.010 184 V HN 0.835 nan 8.190 nan 0.000 0.433 185 L N 4.371 125.677 121.223 0.138 0.000 2.275 185 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 185 L C 0.119 176.935 176.870 -0.091 0.000 1.046 185 L CA 0.464 55.228 54.840 -0.126 0.000 0.805 185 L CB 1.365 43.291 42.059 -0.222 0.000 1.193 185 L HN 0.700 nan 8.230 nan 0.000 0.426 186 Q N 2.127 121.853 119.800 -0.123 0.000 2.260 186 Q HA 0.260 4.600 4.340 -0.001 0.000 0.238 186 Q C 1.063 177.015 176.000 -0.080 0.000 0.948 186 Q CA -0.270 55.494 55.803 -0.066 0.000 0.895 186 Q CB 1.145 29.858 28.738 -0.043 0.000 1.218 186 Q HN 0.759 nan 8.270 nan 0.000 0.470 187 S N 0.238 115.909 115.700 -0.048 0.000 2.493 187 S HA -0.134 4.336 4.470 -0.001 0.000 0.243 187 S C 1.469 176.036 174.600 -0.054 0.000 0.991 187 S CA 1.211 59.384 58.200 -0.045 0.000 0.957 187 S CB -0.155 63.028 63.200 -0.027 0.000 0.756 187 S HN 0.697 nan 8.310 nan 0.000 0.521 188 S N 0.258 115.922 115.700 -0.060 0.000 2.593 188 S HA 0.409 4.879 4.470 -0.001 0.000 0.217 188 S C 1.565 176.109 174.600 -0.095 0.000 0.966 188 S CA 0.389 58.551 58.200 -0.063 0.000 0.914 188 S CB -0.067 63.107 63.200 -0.043 0.000 0.776 188 S HN 0.702 nan 8.310 nan 0.000 0.523 189 G N 0.704 109.431 108.800 -0.121 0.000 2.199 189 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 189 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 189 G C -0.086 174.714 174.900 -0.167 0.000 0.982 189 G CA 0.260 45.271 45.100 -0.149 0.000 0.632 189 G HN 0.525 nan 8.290 nan 0.000 0.529 190 L N -0.065 121.063 121.223 -0.159 0.000 2.344 190 L HA 0.728 5.067 4.340 -0.001 0.000 0.272 190 L C 0.648 177.342 176.870 -0.295 0.000 1.035 190 L CA -1.498 53.262 54.840 -0.134 0.000 0.807 190 L CB 0.842 42.880 42.059 -0.036 0.000 1.237 190 L HN 0.089 nan 8.230 nan 0.000 0.442 191 Y N 0.084 120.179 120.300 -0.341 0.000 2.408 191 Y HA 0.585 5.135 4.550 -0.001 0.000 0.324 191 Y C 0.543 176.225 175.900 -0.364 0.000 1.302 191 Y CA -0.296 57.527 58.100 -0.461 0.000 1.384 191 Y CB 1.703 39.694 38.460 -0.782 0.000 1.367 191 Y HN 0.507 nan 8.280 nan 0.000 0.525 192 S N 1.192 116.962 115.700 0.116 0.000 2.556 192 S HA 0.728 5.197 4.470 -0.001 0.000 0.280 192 S C -1.850 172.913 174.600 0.272 0.000 1.141 192 S CA -0.770 57.583 58.200 0.256 0.000 0.883 192 S CB 0.346 63.644 63.200 0.163 0.000 1.103 192 S HN 0.760 nan 8.310 nan 0.000 0.453 193 L N 0.690 122.084 121.223 0.285 0.000 2.568 193 L HA 0.949 5.289 4.340 -0.001 0.000 0.257 193 L C -1.174 175.824 176.870 0.213 0.000 1.024 193 L CA -0.795 54.185 54.840 0.233 0.000 0.854 193 L CB 1.716 43.913 42.059 0.230 0.000 1.460 193 L HN 0.488 nan 8.230 nan 0.000 0.409 194 S N 0.487 116.347 115.700 0.267 0.000 2.513 194 S HA 0.662 5.131 4.470 -0.001 0.000 0.299 194 S C -0.841 173.998 174.600 0.399 0.000 1.087 194 S CA -0.582 57.797 58.200 0.297 0.000 1.012 194 S CB 1.789 65.144 63.200 0.259 0.000 1.044 194 S HN 0.677 nan 8.310 nan 0.000 0.485 195 S N 2.229 118.132 115.700 0.339 0.000 2.596 195 S HA 0.677 5.146 4.470 -0.001 0.000 0.318 195 S C -0.652 174.252 174.600 0.507 0.000 1.097 195 S CA -0.616 57.813 58.200 0.382 0.000 1.080 195 S CB 0.139 63.516 63.200 0.295 0.000 0.991 195 S HN 0.707 nan 8.310 nan 0.000 0.471 196 V N 2.900 123.029 119.914 0.357 0.000 2.680 196 V HA 0.945 5.065 4.120 -0.001 0.000 0.309 196 V C -0.548 175.435 176.094 -0.185 0.000 1.052 196 V CA -0.766 61.623 62.300 0.147 0.000 0.908 196 V CB 1.468 33.424 31.823 0.221 0.000 1.001 196 V HN 0.611 nan 8.190 nan 0.000 0.431 197 V N 4.192 123.801 119.914 -0.508 0.000 2.577 197 V HA 0.760 4.880 4.120 -0.001 0.000 0.303 197 V C 0.163 175.932 176.094 -0.542 0.000 1.042 197 V CA 0.464 62.350 62.300 -0.689 0.000 0.872 197 V CB 2.402 33.512 31.823 -1.189 0.000 0.998 197 V HN 1.351 nan 8.190 nan 0.000 0.423 198 T N 4.582 118.881 114.554 -0.424 0.000 2.771 198 T HA 0.760 5.109 4.350 -0.001 0.000 0.291 198 T C -0.384 174.133 174.700 -0.305 0.000 0.954 198 T CA -0.326 61.591 62.100 -0.305 0.000 1.045 198 T CB 1.140 69.880 68.868 -0.214 0.000 0.917 198 T HN 1.407 nan 8.240 nan 0.000 0.484 199 V N -0.194 119.554 119.914 -0.277 0.000 3.007 199 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 199 V C -2.933 173.089 176.094 -0.120 0.000 1.120 199 V CA -3.160 59.007 62.300 -0.221 0.000 0.980 199 V CB 1.941 33.557 31.823 -0.344 0.000 1.033 199 V HN 0.729 nan 8.190 nan 0.000 0.429 200 P HA 0.131 nan 4.420 nan 0.000 0.267 200 P C 0.722 178.013 177.300 -0.015 0.000 1.200 200 P CA 0.270 63.351 63.100 -0.031 0.000 0.772 200 P CB 1.020 32.713 31.700 -0.012 0.000 0.855 201 S N 1.539 117.231 115.700 -0.013 0.000 2.440 201 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 201 S C 1.873 176.481 174.600 0.014 0.000 1.010 201 S CA 1.744 59.943 58.200 -0.002 0.000 0.972 201 S CB -0.754 62.444 63.200 -0.004 0.000 0.774 201 S HN 0.686 nan 8.310 nan 0.000 0.501 202 S N 1.553 117.262 115.700 0.015 0.000 2.406 202 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 202 S C 1.909 176.529 174.600 0.033 0.000 1.020 202 S CA 0.817 59.029 58.200 0.020 0.000 0.965 202 S CB -0.434 62.774 63.200 0.013 0.000 0.798 202 S HN 0.386 nan 8.310 nan 0.000 0.488 203 S N 2.065 117.797 115.700 0.053 0.000 2.368 203 S HA 0.168 4.638 4.470 -0.001 0.000 0.224 203 S C 0.809 175.471 174.600 0.102 0.000 1.029 203 S CA 0.314 58.565 58.200 0.085 0.000 0.988 203 S CB -0.729 62.563 63.200 0.154 0.000 0.838 203 S HN 0.469 nan 8.310 nan 0.000 0.462 204 L N 1.349 122.647 121.223 0.125 0.000 2.628 204 L HA 0.092 4.431 4.340 -0.001 0.000 0.292 204 L C 1.761 178.671 176.870 0.068 0.000 1.250 204 L CA 0.511 55.426 54.840 0.125 0.000 0.892 204 L CB -0.604 41.506 42.059 0.085 0.000 1.138 204 L HN 0.496 nan 8.230 nan 0.000 0.502 205 G N 1.554 110.389 108.800 0.057 0.000 3.329 205 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.220 205 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.220 205 G C 0.871 175.773 174.900 0.003 0.000 1.358 205 G CA 0.461 45.577 45.100 0.027 0.000 0.856 205 G HN 0.604 nan 8.290 nan 0.000 0.551 206 T N 0.811 115.365 114.554 0.000 0.000 2.612 206 T HA 0.121 4.471 4.350 -0.001 0.000 0.259 206 T C 1.213 175.879 174.700 -0.057 0.000 1.065 206 T CA 2.000 64.089 62.100 -0.019 0.000 1.167 206 T CB -0.181 68.681 68.868 -0.010 0.000 0.863 206 T HN 0.723 nan 8.240 nan 0.000 0.407 207 Q N 3.098 122.846 119.800 -0.087 0.000 2.322 207 Q HA 0.337 4.676 4.340 -0.001 0.000 0.256 207 Q C -0.064 175.702 176.000 -0.390 0.000 0.960 207 Q CA -0.464 55.200 55.803 -0.232 0.000 0.934 207 Q CB 0.695 29.290 28.738 -0.237 0.000 1.200 207 Q HN 0.528 nan 8.270 nan 0.000 0.435 208 T N 1.171 115.500 114.554 -0.375 0.000 2.810 208 T HA 0.581 4.931 4.350 -0.001 0.000 0.277 208 T C -0.678 173.665 174.700 -0.596 0.000 0.973 208 T CA -0.271 61.659 62.100 -0.284 0.000 0.949 208 T CB 0.504 69.316 68.868 -0.093 0.000 1.075 208 T HN 0.474 nan 8.240 nan 0.000 0.537 209 Y N -1.133 119.227 120.300 0.102 0.000 2.504 209 Y HA 0.669 5.219 4.550 -0.001 0.000 0.344 209 Y C -0.351 175.706 175.900 0.262 0.000 1.023 209 Y CA -1.237 56.975 58.100 0.187 0.000 1.020 209 Y CB 1.981 40.535 38.460 0.158 0.000 1.282 209 Y HN 0.627 nan 8.280 nan 0.000 0.454 210 I N 2.781 123.625 120.570 0.457 0.000 2.582 210 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 210 I C -0.972 175.150 176.117 0.009 0.000 1.066 210 I CA -0.923 60.510 61.300 0.221 0.000 1.053 210 I CB 1.828 39.879 38.000 0.085 0.000 1.241 210 I HN 0.748 nan 8.210 nan 0.000 0.421 211 c N 2.647 121.014 118.600 -0.388 0.000 2.281 211 c HA 0.580 5.150 4.570 -0.001 0.000 0.323 211 c C -0.327 173.473 174.090 -0.484 0.000 1.270 211 c CA -0.892 54.863 56.329 -0.956 0.000 1.559 211 c CB -0.807 40.871 42.510 -1.386 0.000 2.239 211 c HN 0.812 nan 8.230 nan 0.000 0.488 212 N N 2.346 120.803 118.700 -0.405 0.000 2.422 212 N HA 0.501 5.241 4.740 -0.001 0.000 0.264 212 N C -0.828 174.529 175.510 -0.255 0.000 1.063 212 N CA -0.449 52.453 53.050 -0.245 0.000 0.959 212 N CB 1.485 39.873 38.487 -0.166 0.000 1.087 212 N HN 0.633 nan 8.380 nan 0.000 0.483 213 V N 2.255 122.041 119.914 -0.214 0.000 2.293 213 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 213 V C -0.129 175.871 176.094 -0.156 0.000 1.021 213 V CA -0.824 61.349 62.300 -0.212 0.000 0.815 213 V CB 0.534 32.218 31.823 -0.232 0.000 1.025 213 V HN 0.683 nan 8.190 nan 0.000 0.448 214 N N 2.605 121.225 118.700 -0.134 0.000 2.492 214 N HA 0.450 5.190 4.740 -0.001 0.000 0.289 214 N C -0.753 174.743 175.510 -0.023 0.000 1.133 214 N CA -0.473 52.535 53.050 -0.070 0.000 0.961 214 N CB 1.019 39.472 38.487 -0.057 0.000 1.186 214 N HN 0.801 nan 8.380 nan 0.000 0.493 215 H N 1.733 120.734 119.070 -0.113 0.000 3.275 215 H HA 0.131 4.687 4.556 -0.001 0.000 0.326 215 H C 0.010 175.305 175.328 -0.056 0.000 1.096 215 H CA -0.472 55.516 56.048 -0.101 0.000 1.579 215 H CB 1.066 30.764 29.762 -0.107 0.000 1.834 215 H HN 0.606 nan 8.280 nan 0.000 0.510 216 K N 3.833 124.206 120.400 -0.043 0.000 2.025 216 K HA 0.003 4.323 4.320 -0.001 0.000 0.207 216 K C -1.103 175.377 176.600 -0.201 0.000 1.049 216 K CA 1.390 57.618 56.287 -0.099 0.000 0.933 216 K CB -0.488 31.979 32.500 -0.056 0.000 0.714 216 K HN 0.411 nan 8.250 nan 0.000 0.438 217 P HA -0.167 nan 4.420 nan 0.000 0.218 217 P C 0.458 177.580 177.300 -0.296 0.000 1.146 217 P CA 1.685 64.592 63.100 -0.322 0.000 0.820 217 P CB 0.088 31.554 31.700 -0.390 0.000 0.778 218 S N -4.093 111.366 115.700 -0.403 0.000 2.578 218 S HA 0.200 4.670 4.470 -0.001 0.000 0.231 218 S C 0.430 174.978 174.600 -0.086 0.000 0.994 218 S CA -0.362 57.735 58.200 -0.171 0.000 0.956 218 S CB -0.855 62.296 63.200 -0.081 0.000 0.870 218 S HN -0.049 nan 8.310 nan 0.000 0.494 219 N N 1.361 120.003 118.700 -0.098 0.000 2.725 219 N HA -0.123 4.616 4.740 -0.001 0.000 0.251 219 N C -1.145 174.349 175.510 -0.026 0.000 1.031 219 N CA 1.261 54.280 53.050 -0.051 0.000 0.720 219 N CB -1.624 36.840 38.487 -0.037 0.000 0.930 219 N HN 0.540 nan 8.380 nan 0.000 0.543 220 T N 0.392 114.940 114.554 -0.011 0.000 2.829 220 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 220 T C -0.075 174.626 174.700 0.000 0.000 0.999 220 T CA -0.612 61.495 62.100 0.010 0.000 0.983 220 T CB 2.432 71.334 68.868 0.055 0.000 0.968 220 T HN 0.196 nan 8.240 nan 0.000 0.446 221 K N 2.383 122.768 120.400 -0.024 0.000 2.553 221 K HA 0.669 4.989 4.320 -0.001 0.000 0.250 221 K C -1.918 174.648 176.600 -0.057 0.000 0.953 221 K CA -0.594 55.665 56.287 -0.046 0.000 0.800 221 K CB 1.503 33.977 32.500 -0.042 0.000 1.243 221 K HN 0.406 nan 8.250 nan 0.000 0.435 222 V N 3.047 122.911 119.914 -0.083 0.000 2.760 222 V HA 0.411 4.530 4.120 -0.001 0.000 0.309 222 V C -1.072 174.957 176.094 -0.107 0.000 1.077 222 V CA -0.946 61.301 62.300 -0.088 0.000 0.910 222 V CB 2.149 33.911 31.823 -0.103 0.000 1.008 222 V HN 0.818 nan 8.190 nan 0.000 0.424 223 D N 3.002 123.351 120.400 -0.085 0.000 2.248 223 D HA 0.619 5.259 4.640 -0.001 0.000 0.246 223 D C -0.770 175.490 176.300 -0.067 0.000 1.027 223 D CA -0.664 53.284 54.000 -0.087 0.000 0.853 223 D CB 2.977 43.743 40.800 -0.057 0.000 1.243 223 D HN 0.404 nan 8.370 nan 0.000 0.462 224 K N 1.600 121.960 120.400 -0.067 0.000 2.652 224 K HA 0.155 4.475 4.320 -0.001 0.000 0.249 224 K C -1.159 175.468 176.600 0.046 0.000 0.986 224 K CA -0.675 55.603 56.287 -0.016 0.000 0.867 224 K CB 1.427 33.908 32.500 -0.032 0.000 1.201 224 K HN 0.212 nan 8.250 nan 0.000 0.450 225 K N 3.501 123.947 120.400 0.075 0.000 2.322 225 K HA 0.276 4.596 4.320 -0.001 0.000 0.283 225 K C -0.788 175.907 176.600 0.158 0.000 1.042 225 K CA -0.594 55.770 56.287 0.128 0.000 0.958 225 K CB 0.782 33.336 32.500 0.091 0.000 0.984 225 K HN 0.381 nan 8.250 nan 0.000 0.473 226 V N 6.322 126.374 119.914 0.231 0.000 2.372 226 V HA 0.045 4.165 4.120 -0.001 0.000 0.261 226 V C 0.255 176.448 176.094 0.164 0.000 1.055 226 V CA -0.690 61.736 62.300 0.211 0.000 0.930 226 V CB 0.473 32.451 31.823 0.258 0.000 1.031 226 V HN 0.844 nan 8.190 nan 0.000 0.479 227 E N 7.223 127.496 120.200 0.121 0.000 2.392 227 E HA 0.247 4.597 4.350 -0.001 0.000 0.264 227 E C -2.492 174.159 176.600 0.085 0.000 1.024 227 E CA -1.960 54.495 56.400 0.093 0.000 0.903 227 E CB 0.333 30.076 29.700 0.073 0.000 0.963 227 E HN 0.402 nan 8.360 nan 0.000 0.432 228 P HA 0.185 nan 4.420 nan 0.000 0.272 228 P C -0.452 176.875 177.300 0.045 0.000 1.230 228 P CA -0.163 62.974 63.100 0.062 0.000 0.788 228 P CB 0.867 32.601 31.700 0.058 0.000 0.949 229 K N 0.000 120.422 120.400 0.036 0.000 2.780 229 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 229 K CA 0.000 56.303 56.287 0.027 0.000 0.838 229 K CB 0.000 32.517 32.500 0.027 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543