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 1vs8_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 N N 2.563 121.268 118.700 0.007 0.000 2.216 2 N HA 0.178 4.918 4.740 0.000 0.000 0.183 2 N C 0.948 176.464 175.510 0.010 0.000 1.017 2 N CA 1.367 54.422 53.050 0.008 0.000 0.861 2 N CB -0.173 38.318 38.487 0.007 0.000 0.986 2 N HN 0.656 nan 8.380 nan 0.000 0.428 3 I N 0.037 120.613 120.570 0.010 0.000 3.326 3 I HA 0.295 4.465 4.170 0.000 0.000 0.336 3 I C 0.360 176.484 176.117 0.012 0.000 1.543 3 I CA 0.108 61.416 61.300 0.012 0.000 1.013 3 I CB 0.315 38.323 38.000 0.013 0.000 1.468 3 I HN -0.107 nan 8.210 nan 0.000 0.515 4 I N 0.074 120.651 120.570 0.010 0.000 4.327 4 I HA 0.158 4.328 4.170 0.000 0.000 0.331 4 I C 1.618 177.740 176.117 0.009 0.000 1.348 4 I CA 0.165 61.471 61.300 0.009 0.000 1.152 4 I CB 0.310 38.314 38.000 0.007 0.000 1.151 4 I HN 0.082 nan 8.210 nan 0.000 0.410 5 K N 0.499 120.905 120.400 0.010 0.000 2.380 5 K HA 0.207 4.527 4.320 0.000 0.000 0.200 5 K C 1.733 178.339 176.600 0.011 0.000 1.201 5 K CA 0.546 56.838 56.287 0.009 0.000 0.916 5 K CB -0.153 32.352 32.500 0.009 0.000 1.187 5 K HN 0.041 nan 8.250 nan 0.000 0.498 6 Q N 1.674 121.482 119.800 0.013 0.000 2.369 6 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 6 Q C 1.945 177.954 176.000 0.016 0.000 0.963 6 Q CA 0.352 56.164 55.803 0.015 0.000 0.894 6 Q CB -0.357 28.392 28.738 0.018 0.000 0.965 6 Q HN 0.209 nan 8.270 nan 0.000 0.475 7 L N 1.288 122.520 121.223 0.015 0.000 2.137 7 L HA -0.291 4.049 4.340 0.000 0.000 0.213 7 L C 1.932 178.810 176.870 0.014 0.000 1.085 7 L CA 1.667 56.516 54.840 0.015 0.000 0.760 7 L CB -0.160 41.907 42.059 0.013 0.000 0.893 7 L HN 0.328 nan 8.230 nan 0.000 0.434 8 E N -0.722 119.484 120.200 0.011 0.000 2.072 8 E HA -0.269 4.081 4.350 0.000 0.000 0.190 8 E C 1.983 178.587 176.600 0.007 0.000 0.982 8 E CA 1.182 57.586 56.400 0.008 0.000 0.803 8 E CB -0.416 29.287 29.700 0.004 0.000 0.755 8 E HN 0.688 nan 8.360 nan 0.000 0.453 9 Q N 1.200 121.004 119.800 0.006 0.000 1.948 9 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 9 Q C 2.355 178.364 176.000 0.015 0.000 0.992 9 Q CA 2.159 57.962 55.803 -0.001 0.000 0.849 9 Q CB -0.174 28.559 28.738 -0.008 0.000 0.918 9 Q HN 0.445 nan 8.270 nan 0.000 0.421 10 E N 0.814 121.031 120.200 0.028 0.000 2.187 10 E HA -0.305 4.045 4.350 0.000 0.000 0.199 10 E C 1.548 178.174 176.600 0.043 0.000 1.004 10 E CA 1.694 58.122 56.400 0.046 0.000 0.813 10 E CB -0.393 29.334 29.700 0.045 0.000 0.736 10 E HN 0.606 nan 8.360 nan 0.000 0.468 11 Q N -0.410 119.408 119.800 0.030 0.000 2.365 11 Q HA 0.178 4.518 4.340 0.000 0.000 0.203 11 Q C 1.638 177.652 176.000 0.024 0.000 0.929 11 Q CA 0.312 56.131 55.803 0.026 0.000 0.948 11 Q CB 0.242 28.991 28.738 0.019 0.000 1.043 11 Q HN 0.356 nan 8.270 nan 0.000 0.505 12 M N 0.048 119.664 119.600 0.026 0.000 3.207 12 M HA 0.221 4.701 4.480 0.000 0.000 0.202 12 M C 0.049 176.371 176.300 0.036 0.000 1.730 12 M CA 0.006 55.319 55.300 0.021 0.000 1.461 12 M CB 0.965 33.570 32.600 0.008 0.000 1.013 12 M HN -0.160 nan 8.290 nan 0.000 0.592 13 K N 2.210 122.636 120.400 0.043 0.000 2.021 13 K HA -0.054 4.266 4.320 0.000 0.000 0.238 13 K C -0.094 176.571 176.600 0.109 0.000 1.149 13 K CA 0.180 56.515 56.287 0.081 0.000 1.105 13 K CB 0.199 32.756 32.500 0.094 0.000 1.246 13 K HN 0.281 nan 8.250 nan 0.000 0.307 14 Q N 1.867 121.720 119.800 0.088 0.000 2.194 14 Q HA 0.058 4.398 4.340 0.000 0.000 0.214 14 Q C -0.695 175.362 176.000 0.095 0.000 0.838 14 Q CA -0.078 55.779 55.803 0.090 0.000 0.972 14 Q CB 0.352 29.126 28.738 0.060 0.000 1.131 14 Q HN 0.463 nan 8.270 nan 0.000 0.498 15 D N -0.774 119.687 120.400 0.102 0.000 2.319 15 D HA 0.005 4.645 4.640 0.000 0.000 0.235 15 D C -0.479 175.896 176.300 0.124 0.000 1.304 15 D CA 0.646 54.704 54.000 0.097 0.000 0.894 15 D CB 0.751 41.613 40.800 0.103 0.000 1.183 15 D HN -0.046 nan 8.370 nan 0.000 0.472 16 V N 1.557 121.536 119.914 0.108 0.000 2.464 16 V HA 0.151 4.271 4.120 0.000 0.000 0.255 16 V C -1.634 174.534 176.094 0.123 0.000 0.946 16 V CA -0.883 61.495 62.300 0.130 0.000 0.988 16 V CB 0.569 32.427 31.823 0.058 0.000 1.210 16 V HN 0.485 nan 8.190 nan 0.000 0.523 17 P HA -0.138 nan 4.420 nan 0.000 0.201 17 P C 1.272 178.641 177.300 0.116 0.000 1.046 17 P CA 1.963 65.130 63.100 0.112 0.000 0.942 17 P CB 0.187 31.947 31.700 0.100 0.000 0.733 18 S N -4.571 111.215 115.700 0.144 0.000 2.800 18 S HA 0.168 4.638 4.470 0.000 0.000 0.266 18 S C 0.593 175.333 174.600 0.234 0.000 1.029 18 S CA -0.292 57.994 58.200 0.142 0.000 1.302 18 S CB -0.690 62.568 63.200 0.096 0.000 1.212 18 S HN 0.023 nan 8.310 nan 0.000 0.683 19 F N 1.085 121.032 119.950 -0.004 0.000 2.993 19 F HA -0.168 4.359 4.527 0.000 0.000 0.323 19 F C 0.292 176.084 175.800 -0.012 0.000 0.708 19 F CA 1.598 59.588 58.000 -0.018 0.000 1.007 19 F CB -0.611 38.382 39.000 -0.011 0.000 1.432 19 F HN 0.513 nan 8.300 nan 0.000 0.336 20 R N 0.004 120.569 120.500 0.109 0.000 2.678 20 R HA 0.386 4.726 4.340 0.000 0.000 0.267 20 R C -3.128 173.223 176.300 0.085 0.000 1.173 20 R CA -1.272 54.876 56.100 0.079 0.000 1.061 20 R CB 0.955 31.318 30.300 0.104 0.000 1.262 20 R HN -0.147 nan 8.270 nan 0.000 0.427 21 P HA 0.308 nan 4.420 nan 0.000 0.295 21 P C -0.207 177.140 177.300 0.077 0.000 1.354 21 P CA -0.469 62.701 63.100 0.115 0.000 0.814 21 P CB 1.648 33.466 31.700 0.196 0.000 0.935 22 G N 2.450 111.268 108.800 0.031 0.000 3.882 22 G HA2 0.134 4.094 3.960 0.000 0.000 0.283 22 G HA3 0.134 4.094 3.960 0.000 0.000 0.283 22 G C 0.223 175.098 174.900 -0.041 0.000 1.283 22 G CA -0.157 44.939 45.100 -0.007 0.000 1.402 22 G HN 0.483 nan 8.290 nan 0.000 0.618 23 D N 0.179 120.536 120.400 -0.072 0.000 3.551 23 D HA -0.288 4.352 4.640 0.000 0.000 0.248 23 D C 1.429 177.700 176.300 -0.048 0.000 1.937 23 D CA 2.350 56.300 54.000 -0.084 0.000 1.068 23 D CB -0.278 40.446 40.800 -0.128 0.000 0.837 23 D HN 0.323 nan 8.370 nan 0.000 0.985 24 T N -1.987 112.538 114.554 -0.049 0.000 2.705 24 T HA -0.116 4.234 4.350 0.000 0.000 0.389 24 T C 0.285 174.969 174.700 -0.026 0.000 0.777 24 T CA 0.558 62.637 62.100 -0.035 0.000 3.453 24 T CB -1.234 67.614 68.868 -0.033 0.000 1.067 24 T HN 0.339 nan 8.240 nan 0.000 0.354 25 V N 1.581 121.481 119.914 -0.024 0.000 2.347 25 V HA 0.132 4.252 4.120 0.000 0.000 0.280 25 V C 1.149 177.225 176.094 -0.029 0.000 1.021 25 V CA -0.681 61.607 62.300 -0.020 0.000 0.847 25 V CB 1.495 33.313 31.823 -0.009 0.000 0.990 25 V HN 0.476 nan 8.190 nan 0.000 0.444 26 E N 2.931 123.110 120.200 -0.035 0.000 2.405 26 E HA -0.024 4.326 4.350 0.000 0.000 0.194 26 E C 0.738 177.292 176.600 -0.078 0.000 1.149 26 E CA -0.061 56.307 56.400 -0.053 0.000 0.933 26 E CB 0.397 30.065 29.700 -0.052 0.000 1.028 26 E HN 0.576 nan 8.360 nan 0.000 0.487 27 V N 2.367 122.245 119.914 -0.059 0.000 2.798 27 V HA -0.175 3.945 4.120 0.000 0.000 0.295 27 V C 0.600 176.604 176.094 -0.151 0.000 1.066 27 V CA 0.511 62.770 62.300 -0.068 0.000 1.244 27 V CB 0.022 31.827 31.823 -0.030 0.000 0.829 27 V HN 0.115 nan 8.190 nan 0.000 0.464 28 K N 6.221 126.476 120.400 -0.242 0.000 2.034 28 K HA 0.089 4.409 4.320 0.000 0.000 0.225 28 K C 0.028 176.300 176.600 -0.548 0.000 1.190 28 K CA 0.112 56.079 56.287 -0.533 0.000 1.152 28 K CB -0.019 31.955 32.500 -0.878 0.000 1.300 28 K HN 0.751 nan 8.250 nan 0.000 0.268 29 V N 4.493 124.224 119.914 -0.305 0.000 2.165 29 V HA -0.105 4.015 4.120 0.000 0.000 0.233 29 V C 0.274 176.284 176.094 -0.140 0.000 1.424 29 V CA -0.262 61.940 62.300 -0.164 0.000 1.454 29 V CB -1.293 30.439 31.823 -0.152 0.000 1.497 29 V HN 0.489 nan 8.190 nan 0.000 0.494 30 W N 2.740 124.028 121.300 -0.020 0.000 2.611 30 W HA 0.229 4.889 4.660 0.000 0.000 0.346 30 W C 0.144 176.645 176.519 -0.031 0.000 1.365 30 W CA 0.070 57.436 57.345 0.034 0.000 1.313 30 W CB -0.152 29.348 29.460 0.066 0.000 1.351 30 W HN 0.199 nan 8.180 nan 0.000 0.576 31 V N 5.297 125.321 119.914 0.183 0.000 2.495 31 V HA 0.087 4.207 4.120 0.000 0.000 0.298 31 V C 0.662 176.878 176.094 0.203 0.000 1.031 31 V CA -0.762 61.588 62.300 0.083 0.000 0.871 31 V CB 1.700 33.474 31.823 -0.081 0.000 0.988 31 V HN 0.469 nan 8.190 nan 0.000 0.432 32 V N 2.451 122.465 119.914 0.167 0.000 2.594 32 V HA -0.135 3.985 4.120 0.000 0.000 0.253 32 V C 1.943 178.145 176.094 0.181 0.000 1.069 32 V CA 2.168 64.610 62.300 0.236 0.000 1.082 32 V CB -0.561 31.345 31.823 0.139 0.000 0.680 32 V HN 1.149 nan 8.190 nan 0.000 0.469 33 E N -0.671 119.608 120.200 0.131 0.000 3.979 33 E HA -0.396 3.954 4.350 0.000 0.000 0.208 33 E C 1.342 178.003 176.600 0.101 0.000 1.230 33 E CA 2.910 59.383 56.400 0.122 0.000 2.178 33 E CB -1.618 28.154 29.700 0.121 0.000 1.846 33 E HN 0.815 nan 8.360 nan 0.000 0.311 34 G N -0.326 108.531 108.800 0.096 0.000 3.736 34 G HA2 0.004 3.964 3.960 0.000 0.000 0.196 34 G HA3 0.004 3.964 3.960 0.000 0.000 0.196 34 G C 0.617 175.553 174.900 0.060 0.000 1.811 34 G CA 1.048 46.193 45.100 0.075 0.000 1.175 34 G HN 1.541 nan 8.290 nan 0.000 0.429 35 S N -0.580 115.153 115.700 0.054 0.000 3.654 35 S HA -0.107 4.363 4.470 0.000 0.000 0.640 35 S C 0.122 174.742 174.600 0.034 0.000 2.223 35 S CA 1.965 60.190 58.200 0.041 0.000 2.391 35 S CB -0.948 62.274 63.200 0.037 0.000 0.328 35 S HN 1.363 nan 8.310 nan 0.000 1.790 36 K N 0.332 120.748 120.400 0.027 0.000 2.261 36 K HA 0.628 4.948 4.320 0.000 0.000 0.242 36 K C 0.414 177.025 176.600 0.019 0.000 1.083 36 K CA -0.326 55.974 56.287 0.022 0.000 0.880 36 K CB 0.576 33.087 32.500 0.019 0.000 1.353 36 K HN 0.677 nan 8.250 nan 0.000 0.486 37 K N -0.766 119.644 120.400 0.016 0.000 3.238 37 K HA -0.283 4.037 4.320 0.000 0.000 0.187 37 K C 0.554 177.163 176.600 0.015 0.000 0.809 37 K CA 1.718 58.013 56.287 0.013 0.000 0.511 37 K CB -1.408 31.099 32.500 0.011 0.000 0.762 37 K HN 0.650 nan 8.250 nan 0.000 0.754 38 R N 0.810 121.318 120.500 0.014 0.000 3.310 38 R HA 0.668 5.008 4.340 0.000 0.000 0.214 38 R C -0.614 175.697 176.300 0.019 0.000 1.680 38 R CA -0.216 55.894 56.100 0.016 0.000 0.927 38 R CB -0.325 29.983 30.300 0.012 0.000 2.186 38 R HN 0.388 nan 8.270 nan 0.000 0.538 39 L N 1.713 122.946 121.223 0.017 0.000 3.092 39 L HA -0.228 4.112 4.340 0.000 0.000 0.617 39 L C 0.762 177.651 176.870 0.032 0.000 1.006 39 L CA 0.773 55.623 54.840 0.016 0.000 1.302 39 L CB -0.894 41.170 42.059 0.007 0.000 1.573 39 L HN 0.755 nan 8.230 nan 0.000 0.771 40 Q N 3.316 123.144 119.800 0.046 0.000 1.917 40 Q HA 0.277 4.617 4.340 0.000 0.000 0.205 40 Q C 1.193 177.254 176.000 0.102 0.000 0.988 40 Q CA 1.058 56.912 55.803 0.085 0.000 0.851 40 Q CB 0.041 28.848 28.738 0.115 0.000 0.916 40 Q HN 1.161 nan 8.270 nan 0.000 0.424 41 A N 0.262 123.128 122.820 0.076 0.000 2.648 41 A HA -0.129 4.191 4.320 0.000 0.000 0.680 41 A C -0.387 177.269 177.584 0.120 0.000 0.505 41 A CA 1.035 53.039 52.037 -0.054 0.000 0.541 41 A CB -1.385 17.574 19.000 -0.068 0.000 3.848 41 A HN 0.518 nan 8.150 nan 0.000 0.550 42 F N -1.485 118.523 119.950 0.097 0.000 2.628 42 F HA 0.861 5.388 4.527 0.000 0.000 0.309 42 F C -0.443 175.516 175.800 0.265 0.000 1.108 42 F CA -0.779 57.312 58.000 0.151 0.000 0.971 42 F CB 1.708 40.799 39.000 0.152 0.000 1.279 42 F HN 0.550 nan 8.300 nan 0.000 0.441 43 E N 1.603 122.006 120.200 0.339 0.000 2.256 43 E HA 0.469 4.819 4.350 0.000 0.000 0.268 43 E C -0.152 176.453 176.600 0.009 0.000 0.877 43 E CA -0.685 55.822 56.400 0.179 0.000 0.757 43 E CB 2.465 32.199 29.700 0.056 0.000 1.183 43 E HN 0.992 nan 8.360 nan 0.000 0.418 44 G N 0.714 109.339 108.800 -0.292 0.000 2.508 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.278 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.278 44 G C -0.580 174.125 174.900 -0.325 0.000 1.389 44 G CA -0.260 44.583 45.100 -0.429 0.000 1.050 44 G HN 0.247 nan 8.290 nan 0.000 0.522 45 V N -0.741 118.987 119.914 -0.310 0.000 2.777 45 V HA 0.281 4.401 4.120 0.000 0.000 0.306 45 V C 0.119 176.115 176.094 -0.165 0.000 1.112 45 V CA -0.768 61.410 62.300 -0.203 0.000 0.917 45 V CB 1.588 33.302 31.823 -0.183 0.000 1.018 45 V HN 0.577 nan 8.190 nan 0.000 0.426 46 V N 5.502 125.345 119.914 -0.118 0.000 2.999 46 V HA 0.305 4.425 4.120 0.000 0.000 0.307 46 V C 0.246 176.304 176.094 -0.060 0.000 1.084 46 V CA 0.733 62.980 62.300 -0.088 0.000 1.155 46 V CB 0.821 32.607 31.823 -0.062 0.000 0.975 46 V HN 0.677 nan 8.190 nan 0.000 0.490 47 I N 1.110 121.651 120.570 -0.049 0.000 3.509 47 I HA 0.713 4.883 4.170 0.000 0.000 0.311 47 I C 0.540 176.641 176.117 -0.026 0.000 1.178 47 I CA -0.459 60.822 61.300 -0.031 0.000 0.963 47 I CB 1.787 39.767 38.000 -0.032 0.000 1.352 47 I HN 0.605 nan 8.210 nan 0.000 0.482 48 A N 0.453 123.260 122.820 -0.022 0.000 1.660 48 A HA 0.528 4.848 4.320 0.000 0.000 0.204 48 A C 0.289 177.853 177.584 -0.033 0.000 1.880 48 A CA 0.099 52.120 52.037 -0.027 0.000 1.437 48 A CB 0.610 19.596 19.000 -0.024 0.000 1.444 48 A HN 0.688 nan 8.150 nan 0.000 0.360 49 I N -1.033 119.522 120.570 -0.025 0.000 8.970 49 I HA -0.172 3.998 4.170 0.000 0.000 0.126 49 I C -0.848 175.241 176.117 -0.047 0.000 1.865 49 I CA 0.351 61.636 61.300 -0.025 0.000 2.038 49 I CB 0.222 38.214 38.000 -0.013 0.000 3.930 49 I HN 0.612 nan 8.210 nan 0.000 0.169 50 R N 3.719 124.188 120.500 -0.052 0.000 2.634 50 R HA 0.573 4.913 4.340 0.000 0.000 0.263 50 R C -0.897 175.323 176.300 -0.133 0.000 1.060 50 R CA -0.259 55.778 56.100 -0.105 0.000 0.898 50 R CB 1.487 31.700 30.300 -0.146 0.000 1.253 50 R HN 0.808 nan 8.270 nan 0.000 0.461 51 N N 0.124 118.690 118.700 -0.224 0.000 3.664 51 N HA 0.608 5.348 4.740 0.000 0.000 0.334 51 N C -1.335 174.006 175.510 -0.282 0.000 1.536 51 N CA -0.870 52.072 53.050 -0.181 0.000 0.649 51 N CB 0.894 39.382 38.487 0.001 0.000 3.017 51 N HN 0.600 nan 8.380 nan 0.000 0.574 52 R N -1.946 118.541 120.500 -0.021 0.000 2.780 52 R HA 0.574 4.914 4.340 0.000 0.000 0.280 52 R C -1.776 174.578 176.300 0.090 0.000 1.016 52 R CA -0.665 55.516 56.100 0.135 0.000 0.854 52 R CB 0.671 31.059 30.300 0.146 0.000 1.293 52 R HN 0.844 nan 8.270 nan 0.000 0.483 53 G N 1.685 110.556 108.800 0.119 0.000 3.982 53 G HA2 0.487 4.447 3.960 0.000 0.000 0.274 53 G HA3 0.487 4.447 3.960 0.000 0.000 0.274 53 G C -1.632 173.443 174.900 0.292 0.000 1.847 53 G CA -0.267 44.885 45.100 0.086 0.000 0.608 53 G HN 0.279 nan 8.290 nan 0.000 0.407 54 L N -0.838 120.712 121.223 0.546 0.000 2.503 54 L HA 0.641 4.981 4.340 0.000 0.000 0.248 54 L C 0.832 177.756 176.870 0.090 0.000 1.126 54 L CA -1.284 53.725 54.840 0.282 0.000 0.929 54 L CB 0.555 42.645 42.059 0.052 0.000 1.544 54 L HN 0.324 nan 8.230 nan 0.000 0.404 55 H N 0.046 119.106 119.070 -0.016 0.000 2.740 55 H HA -0.241 4.315 4.556 0.000 0.000 0.306 55 H C 1.066 176.190 175.328 -0.339 0.000 1.096 55 H CA 0.790 56.760 56.048 -0.130 0.000 1.155 55 H CB -0.901 28.803 29.762 -0.096 0.000 1.367 55 H HN 0.731 nan 8.280 nan 0.000 0.387 56 S N -2.930 112.423 115.700 -0.578 0.000 2.314 56 S HA -0.323 4.147 4.470 0.000 0.000 0.232 56 S C 1.167 175.058 174.600 -1.182 0.000 1.223 56 S CA 1.601 59.228 58.200 -0.955 0.000 1.673 56 S CB -1.063 61.956 63.200 -0.302 0.000 2.201 56 S HN 0.956 nan 8.310 nan 0.000 0.619 57 A N 0.854 123.296 122.820 -0.629 0.000 3.126 57 A HA 0.596 4.916 4.320 0.000 0.000 0.268 57 A C 0.101 177.530 177.584 -0.257 0.000 1.605 57 A CA -0.335 51.518 52.037 -0.307 0.000 1.305 57 A CB -0.915 18.027 19.000 -0.097 0.000 1.160 57 A HN 0.328 nan 8.150 nan 0.000 0.609 58 F N 0.834 120.823 119.950 0.066 0.000 2.575 58 F HA 0.054 4.581 4.527 0.000 0.000 0.380 58 F C 1.053 176.851 175.800 -0.003 0.000 1.153 58 F CA 0.083 58.099 58.000 0.027 0.000 1.360 58 F CB -1.186 37.826 39.000 0.020 0.000 1.722 58 F HN 0.240 nan 8.300 nan 0.000 0.647 59 T N 1.894 116.426 114.554 -0.036 0.000 3.058 59 T HA 0.350 4.700 4.350 0.000 0.000 0.249 59 T C 0.714 175.329 174.700 -0.142 0.000 0.949 59 T CA 0.042 61.931 62.100 -0.352 0.000 1.204 59 T CB -0.563 67.836 68.868 -0.782 0.000 0.963 59 T HN 0.324 nan 8.240 nan 0.000 0.634 60 V N 0.101 120.014 119.914 -0.002 0.000 3.987 60 V HA 0.612 4.732 4.120 0.000 0.000 0.314 60 V C -0.411 175.714 176.094 0.050 0.000 1.610 60 V CA -1.664 60.643 62.300 0.011 0.000 0.898 60 V CB 0.806 32.630 31.823 0.001 0.000 1.081 60 V HN 0.528 nan 8.190 nan 0.000 0.476 61 R N 0.012 120.527 120.500 0.025 0.000 3.305 61 R HA -0.090 4.250 4.340 0.000 0.000 0.268 61 R C -0.506 175.815 176.300 0.035 0.000 1.087 61 R CA 0.333 56.454 56.100 0.035 0.000 0.725 61 R CB -1.618 28.718 30.300 0.059 0.000 1.233 61 R HN 0.732 nan 8.270 nan 0.000 0.416 62 K N 1.491 121.895 120.400 0.005 0.000 2.323 62 K HA -0.101 4.219 4.320 0.000 0.000 0.262 62 K C 0.663 177.282 176.600 0.032 0.000 1.238 62 K CA 0.798 57.094 56.287 0.016 0.000 1.249 62 K CB 0.011 32.494 32.500 -0.028 0.000 0.805 62 K HN 0.397 nan 8.250 nan 0.000 0.489 63 I N 2.463 123.080 120.570 0.078 0.000 2.352 63 I HA -0.075 4.095 4.170 0.000 0.000 0.303 63 I C 0.962 177.112 176.117 0.055 0.000 1.194 63 I CA 0.040 61.378 61.300 0.063 0.000 1.518 63 I CB -0.088 37.965 38.000 0.088 0.000 1.489 63 I HN 0.355 nan 8.210 nan 0.000 0.702 64 S N 4.829 120.543 115.700 0.022 0.000 2.437 64 S HA 0.109 4.579 4.470 0.000 0.000 0.304 64 S C 0.228 174.834 174.600 0.009 0.000 1.167 64 S CA -0.325 57.884 58.200 0.014 0.000 1.106 64 S CB -0.330 62.868 63.200 -0.002 0.000 1.099 64 S HN 0.489 nan 8.310 nan 0.000 0.524 65 N N 2.838 121.549 118.700 0.019 0.000 2.478 65 N HA 0.614 5.354 4.740 0.000 0.000 0.275 65 N C 0.695 176.208 175.510 0.005 0.000 1.221 65 N CA -0.036 53.020 53.050 0.010 0.000 0.979 65 N CB 1.569 40.069 38.487 0.022 0.000 1.202 65 N HN 0.638 nan 8.380 nan 0.000 0.564 66 G N -0.878 107.922 108.800 -0.000 0.000 4.000 66 G HA2 0.018 3.978 3.960 0.000 0.000 0.260 66 G HA3 0.018 3.978 3.960 0.000 0.000 0.260 66 G C -0.688 174.211 174.900 -0.001 0.000 1.047 66 G CA -0.262 44.837 45.100 -0.001 0.000 0.860 66 G HN 0.646 nan 8.290 nan 0.000 0.464 67 E N 0.638 120.837 120.200 -0.001 0.000 2.351 67 E HA 0.431 4.781 4.350 0.000 0.000 0.266 67 E C 1.372 177.974 176.600 0.002 0.000 1.031 67 E CA -0.024 56.375 56.400 -0.001 0.000 0.911 67 E CB 0.921 30.619 29.700 -0.003 0.000 0.986 67 E HN 0.401 nan 8.360 nan 0.000 0.446 68 G N 2.321 111.122 108.800 0.001 0.000 2.934 68 G HA2 -0.452 3.508 3.960 0.000 0.000 0.231 68 G HA3 -0.452 3.508 3.960 0.000 0.000 0.231 68 G C 0.745 175.647 174.900 0.002 0.000 1.235 68 G CA 0.910 46.011 45.100 0.002 0.000 0.812 68 G HN 0.936 nan 8.290 nan 0.000 0.521 69 V N -1.553 118.363 119.914 0.004 0.000 5.003 69 V HA 0.626 4.746 4.120 0.000 0.000 0.132 69 V C -0.019 176.077 176.094 0.004 0.000 1.227 69 V CA 1.512 63.814 62.300 0.003 0.000 1.094 69 V CB 1.064 32.888 31.823 0.002 0.000 1.358 69 V HN 0.688 nan 8.190 nan 0.000 0.637 70 E N -0.036 120.168 120.200 0.006 0.000 2.416 70 E HA 0.388 4.738 4.350 0.000 0.000 0.280 70 E C -0.895 175.714 176.600 0.016 0.000 1.055 70 E CA -0.597 55.808 56.400 0.008 0.000 0.825 70 E CB 2.227 31.929 29.700 0.003 0.000 1.312 70 E HN 0.609 nan 8.360 nan 0.000 0.452 71 R N 0.246 120.756 120.500 0.017 0.000 3.136 71 R HA 0.094 4.434 4.340 0.000 0.000 0.288 71 R C 0.376 176.702 176.300 0.042 0.000 0.985 71 R CA 0.257 56.374 56.100 0.029 0.000 1.183 71 R CB -0.804 29.506 30.300 0.017 0.000 1.167 71 R HN 0.676 nan 8.270 nan 0.000 0.509 72 V N -5.496 114.456 119.914 0.063 0.000 3.665 72 V HA -0.141 3.979 4.120 0.000 0.000 0.523 72 V C -0.814 175.396 176.094 0.193 0.000 0.682 72 V CA 0.763 63.115 62.300 0.087 0.000 2.080 72 V CB -1.167 30.666 31.823 0.017 0.000 2.492 72 V HN 1.074 nan 8.190 nan 0.000 0.514 73 F N 0.849 120.802 119.950 0.005 0.000 2.648 73 F HA 0.495 5.022 4.527 0.000 0.000 0.312 73 F C 0.069 175.886 175.800 0.029 0.000 1.028 73 F CA -0.290 57.724 58.000 0.024 0.000 1.035 73 F CB 1.422 40.439 39.000 0.028 0.000 1.278 73 F HN 0.715 nan 8.300 nan 0.000 0.508 74 Q N 1.446 121.365 119.800 0.198 0.000 2.228 74 Q HA 0.142 4.482 4.340 0.000 0.000 0.211 74 Q C 0.352 176.497 176.000 0.242 0.000 0.890 74 Q CA 0.141 56.017 55.803 0.122 0.000 0.953 74 Q CB -0.343 28.391 28.738 -0.007 0.000 1.053 74 Q HN 0.542 nan 8.270 nan 0.000 0.471 75 T N -1.482 113.305 114.554 0.388 0.000 2.393 75 T HA -0.188 4.162 4.350 0.000 0.000 0.225 75 T C 0.750 175.655 174.700 0.341 0.000 1.123 75 T CA 0.500 62.824 62.100 0.374 0.000 1.701 75 T CB -0.396 68.581 68.868 0.181 0.000 1.100 75 T HN 0.446 nan 8.240 nan 0.000 0.472 76 H N 2.762 121.900 119.070 0.113 0.000 2.780 76 H HA -0.024 4.532 4.556 0.000 0.000 0.301 76 H C 1.599 177.000 175.328 0.122 0.000 1.020 76 H CA 0.785 56.899 56.048 0.110 0.000 1.110 76 H CB -0.210 29.597 29.762 0.075 0.000 1.504 76 H HN 0.652 nan 8.280 nan 0.000 0.728 77 S N -1.536 114.309 115.700 0.242 0.000 2.138 77 S HA 0.111 4.581 4.470 0.000 0.000 0.214 77 S C -2.287 172.364 174.600 0.085 0.000 0.829 77 S CA -0.375 57.920 58.200 0.158 0.000 1.385 77 S CB -0.317 63.011 63.200 0.213 0.000 0.905 77 S HN 0.167 nan 8.310 nan 0.000 0.374 78 P HA 0.526 nan 4.420 nan 0.000 0.276 78 P C 0.209 177.495 177.300 -0.025 0.000 1.261 78 P CA 0.078 63.184 63.100 0.010 0.000 0.800 78 P CB 0.651 32.352 31.700 0.002 0.000 1.066 79 V N -2.021 117.881 119.914 -0.020 0.000 3.876 79 V HA -0.310 3.810 4.120 0.000 0.000 0.550 79 V C 1.194 177.272 176.094 -0.028 0.000 0.692 79 V CA 0.744 63.029 62.300 -0.026 0.000 2.121 79 V CB -2.122 29.682 31.823 -0.032 0.000 2.501 79 V HN 0.393 nan 8.190 nan 0.000 0.523 80 V N 0.642 120.542 119.914 -0.024 0.000 2.396 80 V HA -0.299 3.821 4.120 0.000 0.000 0.268 80 V C 1.386 177.469 176.094 -0.017 0.000 1.129 80 V CA 3.027 65.316 62.300 -0.019 0.000 1.118 80 V CB -1.187 30.638 31.823 0.003 0.000 0.707 80 V HN 1.213 nan 8.190 nan 0.000 0.458 81 D N -0.373 120.020 120.400 -0.011 0.000 2.619 81 D HA 0.270 4.910 4.640 0.000 0.000 0.224 81 D C 0.945 177.235 176.300 -0.016 0.000 1.133 81 D CA 0.561 54.558 54.000 -0.004 0.000 1.017 81 D CB 0.254 41.056 40.800 0.003 0.000 1.077 81 D HN 0.552 nan 8.370 nan 0.000 0.503 82 S N 1.089 116.765 115.700 -0.040 0.000 2.116 82 S HA -0.036 4.434 4.470 0.000 0.000 0.173 82 S C 0.844 175.445 174.600 0.002 0.000 1.419 82 S CA -0.616 57.554 58.200 -0.048 0.000 2.163 82 S CB -0.400 62.718 63.200 -0.136 0.000 0.340 82 S HN 0.386 nan 8.310 nan 0.000 0.358 83 I N 1.911 122.484 120.570 0.004 0.000 3.415 83 I HA -0.146 4.024 4.170 0.000 0.000 0.361 83 I C 1.196 177.398 176.117 0.142 0.000 1.155 83 I CA 1.054 62.415 61.300 0.103 0.000 1.595 83 I CB -0.267 37.847 38.000 0.190 0.000 1.239 83 I HN 0.729 nan 8.210 nan 0.000 0.463 84 S N 3.727 119.493 115.700 0.109 0.000 2.700 84 S HA 0.087 4.557 4.470 0.000 0.000 0.272 84 S C 1.190 175.838 174.600 0.079 0.000 1.052 84 S CA 0.146 58.389 58.200 0.071 0.000 1.317 84 S CB 0.149 63.380 63.200 0.052 0.000 1.212 84 S HN 0.420 nan 8.310 nan 0.000 0.675 85 V N 2.190 122.162 119.914 0.097 0.000 2.764 85 V HA -0.090 4.030 4.120 0.000 0.000 0.261 85 V C 1.535 177.680 176.094 0.085 0.000 1.108 85 V CA 1.506 63.857 62.300 0.086 0.000 1.129 85 V CB -0.986 30.885 31.823 0.079 0.000 0.701 85 V HN 0.441 nan 8.190 nan 0.000 0.495 86 K N 1.194 121.653 120.400 0.098 0.000 2.414 86 K HA 0.216 4.536 4.320 0.000 0.000 0.272 86 K C -0.212 176.415 176.600 0.045 0.000 0.993 86 K CA 0.071 56.406 56.287 0.079 0.000 0.964 86 K CB 0.310 32.853 32.500 0.072 0.000 0.925 86 K HN 0.354 nan 8.250 nan 0.000 0.487 87 R N 2.407 122.931 120.500 0.040 0.000 2.585 87 R HA 0.204 4.544 4.340 0.000 0.000 0.288 87 R C 0.007 176.320 176.300 0.022 0.000 1.194 87 R CA -0.482 55.634 56.100 0.027 0.000 1.006 87 R CB 1.171 31.490 30.300 0.032 0.000 1.229 87 R HN 0.596 nan 8.270 nan 0.000 0.412 88 R N 0.691 121.197 120.500 0.010 0.000 2.517 88 R HA 0.309 4.649 4.340 0.000 0.000 0.265 88 R C 0.075 176.376 176.300 0.002 0.000 0.921 88 R CA 0.245 56.350 56.100 0.008 0.000 1.054 88 R CB 1.108 31.410 30.300 0.004 0.000 1.340 88 R HN 0.683 nan 8.270 nan 0.000 0.551 89 G N -0.362 108.436 108.800 -0.003 0.000 2.441 89 G HA2 0.562 4.522 3.960 0.000 0.000 0.334 89 G HA3 0.562 4.522 3.960 0.000 0.000 0.334 89 G C 0.015 174.912 174.900 -0.006 0.000 1.161 89 G CA -0.120 44.975 45.100 -0.007 0.000 0.935 89 G HN 0.207 nan 8.290 nan 0.000 0.488 90 A N -0.121 122.695 122.820 -0.008 0.000 3.325 90 A HA 0.657 4.977 4.320 0.000 0.000 0.187 90 A C 1.469 179.044 177.584 -0.016 0.000 1.800 90 A CA 2.279 54.311 52.037 -0.008 0.000 0.766 90 A CB -0.685 18.311 19.000 -0.007 0.000 1.206 90 A HN 1.668 nan 8.150 nan 0.000 0.449 91 V N -5.641 114.261 119.914 -0.021 0.000 5.812 91 V HA 0.693 4.813 4.120 0.000 0.000 0.082 91 V C 0.832 176.901 176.094 -0.040 0.000 0.847 91 V CA 0.691 62.970 62.300 -0.035 0.000 1.309 91 V CB -0.181 31.624 31.823 -0.031 0.000 2.393 91 V HN 1.026 nan 8.190 nan 0.000 0.406 92 R N 0.320 120.798 120.500 -0.036 0.000 3.854 92 R HA -0.148 4.192 4.340 0.000 0.000 0.430 92 R C 0.252 176.524 176.300 -0.048 0.000 1.068 92 R CA 1.276 57.356 56.100 -0.034 0.000 1.104 92 R CB -2.474 27.809 30.300 -0.028 0.000 1.729 92 R HN 0.791 nan 8.270 nan 0.000 0.533 93 K N 0.070 120.428 120.400 -0.070 0.000 2.166 93 K HA 0.326 4.646 4.320 0.000 0.000 0.273 93 K C 1.051 177.608 176.600 -0.071 0.000 1.095 93 K CA 0.540 56.764 56.287 -0.104 0.000 0.985 93 K CB 0.147 32.537 32.500 -0.184 0.000 1.172 93 K HN 0.375 nan 8.250 nan 0.000 0.401 94 A N 4.100 126.892 122.820 -0.047 0.000 1.859 94 A HA -0.037 4.283 4.320 0.000 0.000 0.212 94 A C 1.786 179.362 177.584 -0.014 0.000 1.238 94 A CA 0.755 52.778 52.037 -0.024 0.000 0.613 94 A CB -0.157 18.834 19.000 -0.015 0.000 0.904 94 A HN 0.687 nan 8.150 nan 0.000 0.457 95 K N -0.780 119.614 120.400 -0.011 0.000 2.525 95 K HA 0.204 4.524 4.320 0.000 0.000 0.192 95 K C -0.291 176.321 176.600 0.020 0.000 1.029 95 K CA -0.032 56.262 56.287 0.011 0.000 1.029 95 K CB -0.535 31.976 32.500 0.019 0.000 0.814 95 K HN 0.250 nan 8.250 nan 0.000 0.503 96 L N -0.976 120.225 121.223 -0.037 0.000 7.194 96 L HA -0.354 3.986 4.340 0.000 0.000 0.162 96 L C -0.165 176.654 176.870 -0.085 0.000 1.215 96 L CA 1.338 56.100 54.840 -0.129 0.000 1.466 96 L CB -1.548 40.514 42.059 0.005 0.000 2.669 96 L HN 0.177 nan 8.230 nan 0.000 1.094 97 Y N -0.264 120.109 120.300 0.121 0.000 3.149 97 Y HA 0.053 4.603 4.550 0.000 0.000 0.347 97 Y C 0.645 176.784 175.900 0.398 0.000 1.272 97 Y CA 1.220 59.453 58.100 0.222 0.000 1.539 97 Y CB -0.494 38.167 38.460 0.334 0.000 1.244 97 Y HN 0.355 nan 8.280 nan 0.000 0.636 98 Y N -0.703 119.672 120.300 0.125 0.000 3.233 98 Y HA -0.164 4.386 4.550 0.000 0.000 0.201 98 Y C 0.013 175.932 175.900 0.032 0.000 1.486 98 Y CA -0.357 57.787 58.100 0.072 0.000 1.326 98 Y CB -1.770 36.735 38.460 0.075 0.000 1.460 98 Y HN 0.532 nan 8.280 nan 0.000 0.512 99 L N 2.442 123.710 121.223 0.076 0.000 2.783 99 L HA 0.365 4.705 4.340 0.000 0.000 0.235 99 L C 0.448 177.328 176.870 0.015 0.000 1.260 99 L CA -0.603 54.256 54.840 0.032 0.000 1.184 99 L CB -0.147 41.901 42.059 -0.017 0.000 1.472 99 L HN 0.167 nan 8.230 nan 0.000 0.426 100 R N 0.182 120.703 120.500 0.034 0.000 2.248 100 R HA 0.284 4.624 4.340 0.000 0.000 0.337 100 R C -0.227 176.083 176.300 0.017 0.000 1.106 100 R CA -0.057 56.054 56.100 0.019 0.000 0.959 100 R CB 0.811 31.128 30.300 0.028 0.000 1.075 100 R HN 0.315 nan 8.270 nan 0.000 0.480 101 E N 2.032 122.237 120.200 0.007 0.000 2.288 101 E HA 0.171 4.521 4.350 0.000 0.000 0.200 101 E C -0.387 176.215 176.600 0.004 0.000 0.880 101 E CA 0.251 56.654 56.400 0.006 0.000 0.971 101 E CB 0.243 29.945 29.700 0.002 0.000 0.954 101 E HN 0.608 nan 8.360 nan 0.000 0.489 102 R N 0.244 120.744 120.500 0.000 0.000 3.079 102 R HA -0.121 4.219 4.340 0.000 0.000 0.254 102 R C -0.975 175.325 176.300 -0.000 0.000 0.900 102 R CA 0.906 57.005 56.100 -0.000 0.000 0.641 102 R CB -2.546 27.755 30.300 0.001 0.000 1.307 102 R HN 0.024 nan 8.270 nan 0.000 0.477 103 T N 0.033 114.586 114.554 -0.001 0.000 3.298 103 T HA 0.237 4.587 4.350 0.000 0.000 0.318 103 T C 0.476 175.175 174.700 -0.002 0.000 1.165 103 T CA -0.136 61.964 62.100 -0.001 0.000 1.557 103 T CB 1.336 70.203 68.868 -0.001 0.000 0.898 103 T HN 0.519 nan 8.240 nan 0.000 0.585 104 G N 3.134 111.932 108.800 -0.003 0.000 2.248 104 G HA2 0.467 4.427 3.960 0.000 0.000 0.260 104 G HA3 0.467 4.427 3.960 0.000 0.000 0.260 104 G C 0.171 175.069 174.900 -0.003 0.000 1.214 104 G CA 0.208 45.306 45.100 -0.003 0.000 0.979 104 G HN 0.769 nan 8.290 nan 0.000 0.454 105 K N 0.031 120.429 120.400 -0.004 0.000 5.111 105 K HA 0.331 4.651 4.320 0.000 0.000 0.704 105 K C 1.007 177.604 176.600 -0.004 0.000 0.871 105 K CA -0.269 56.016 56.287 -0.004 0.000 0.986 105 K CB -0.469 32.030 32.500 -0.003 0.000 1.921 105 K HN 0.552 nan 8.250 nan 0.000 0.934 106 A N 0.430 123.248 122.820 -0.004 0.000 2.276 106 A HA 0.311 4.631 4.320 0.000 0.000 0.205 106 A C 0.752 178.333 177.584 -0.005 0.000 1.234 106 A CA 1.003 53.038 52.037 -0.004 0.000 0.797 106 A CB -1.193 17.805 19.000 -0.003 0.000 0.769 106 A HN 0.577 nan 8.150 nan 0.000 0.491 107 A N 0.823 123.640 122.820 -0.005 0.000 2.366 107 A HA 0.612 4.932 4.320 0.000 0.000 0.322 107 A C 0.111 177.691 177.584 -0.008 0.000 1.397 107 A CA -0.703 51.331 52.037 -0.006 0.000 0.984 107 A CB 0.025 19.021 19.000 -0.005 0.000 1.149 107 A HN 0.450 nan 8.150 nan 0.000 0.540 108 R N 1.705 122.199 120.500 -0.009 0.000 2.720 108 R HA 0.579 4.919 4.340 0.000 0.000 0.272 108 R C -0.162 176.130 176.300 -0.014 0.000 0.991 108 R CA -0.837 55.256 56.100 -0.011 0.000 1.010 108 R CB 0.737 31.031 30.300 -0.010 0.000 1.141 108 R HN 0.486 nan 8.270 nan 0.000 0.494 109 I N 1.236 121.796 120.570 -0.017 0.000 2.410 109 I HA 0.144 4.314 4.170 0.000 0.000 0.288 109 I C 0.240 176.345 176.117 -0.020 0.000 1.106 109 I CA -0.675 60.612 61.300 -0.022 0.000 1.389 109 I CB -0.555 37.427 38.000 -0.029 0.000 1.561 109 I HN 0.526 nan 8.210 nan 0.000 0.605 110 K N 3.441 123.832 120.400 -0.016 0.000 2.010 110 K HA -0.176 4.144 4.320 0.000 0.000 0.237 110 K C 0.636 177.228 176.600 -0.015 0.000 1.338 110 K CA 0.530 56.809 56.287 -0.013 0.000 1.419 110 K CB 0.102 32.596 32.500 -0.011 0.000 0.779 110 K HN 0.570 nan 8.250 nan 0.000 0.455 111 E N 3.151 123.342 120.200 -0.016 0.000 4.160 111 E HA -0.026 4.324 4.350 0.000 0.000 0.567 111 E C 0.728 177.322 176.600 -0.011 0.000 0.435 111 E CA -0.177 56.214 56.400 -0.016 0.000 3.714 111 E CB -0.058 29.632 29.700 -0.016 0.000 2.058 111 E HN 0.362 nan 8.360 nan 0.000 0.333 112 R N -1.018 119.477 120.500 -0.008 0.000 4.024 112 R HA -0.183 4.157 4.340 0.000 0.000 0.372 112 R C -0.299 175.999 176.300 -0.004 0.000 1.192 112 R CA 0.505 56.602 56.100 -0.005 0.000 1.183 112 R CB -2.445 27.852 30.300 -0.004 0.000 1.672 112 R HN 0.340 nan 8.270 nan 0.000 0.571 113 L N 2.309 123.528 121.223 -0.006 0.000 2.290 113 L HA 0.358 4.698 4.340 0.000 0.000 0.284 113 L C 0.201 177.069 176.870 -0.003 0.000 1.078 113 L CA 0.453 55.290 54.840 -0.005 0.000 0.815 113 L CB 0.838 42.892 42.059 -0.008 0.000 1.162 113 L HN 0.146 nan 8.230 nan 0.000 0.435 114 N N 0.000 118.700 118.700 0.000 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.489 38.487 0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667