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 3dow_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMKFVYKEE HPFEKRRSEG EKIRKKYPDR VPVIVEKAPK ARIGDLDKKK DATA SEQUENCE YLVPSDLTVG QFYFLIRKRI HLRAEDALFF FVNNVIPPTS ATMGQLYQEH DATA SEQUENCE HEEDFFLYIA YSDESVYGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.966 174.900 0.110 0.000 0.946 1 G CA 0.000 45.167 45.100 0.111 0.000 0.502 2 S N 0.703 116.432 115.700 0.049 0.000 2.501 2 S HA 0.596 5.067 4.470 0.002 0.000 0.301 2 S C -0.050 174.476 174.600 -0.123 0.000 1.096 2 S CA -0.443 57.710 58.200 -0.078 0.000 1.063 2 S CB 1.530 64.701 63.200 -0.047 0.000 1.042 2 S HN 0.316 nan 8.310 nan 0.000 0.494 3 M N 3.640 123.052 119.600 -0.314 0.000 2.620 3 M HA 0.075 4.556 4.480 0.002 0.000 0.378 3 M C 0.193 176.474 176.300 -0.031 0.000 1.764 3 M CA 0.707 55.836 55.300 -0.285 0.000 1.103 3 M CB -0.684 31.852 32.600 -0.106 0.000 2.145 3 M HN 0.580 nan 8.290 nan 0.000 0.473 4 K N 5.358 125.739 120.400 -0.033 0.000 2.339 4 K HA 0.591 4.912 4.320 0.002 0.000 0.264 4 K C -1.421 175.120 176.600 -0.098 0.000 0.986 4 K CA -0.361 55.928 56.287 0.004 0.000 0.866 4 K CB 0.710 33.219 32.500 0.015 0.000 1.103 4 K HN 0.533 nan 8.250 nan 0.000 0.441 5 F N 1.268 121.252 119.950 0.058 0.000 2.480 5 F HA 0.333 4.860 4.527 0.001 0.000 0.329 5 F C 1.523 177.403 175.800 0.132 0.000 1.091 5 F CA -0.700 57.374 58.000 0.123 0.000 0.972 5 F CB 2.520 41.606 39.000 0.144 0.000 1.150 5 F HN 0.254 nan 8.300 nan 0.000 0.467 6 V N 2.291 122.407 119.914 0.336 0.000 2.719 6 V HA -0.270 3.852 4.120 0.002 0.000 0.252 6 V C 1.612 177.889 176.094 0.305 0.000 1.065 6 V CA 1.436 63.883 62.300 0.244 0.000 1.086 6 V CB -0.824 31.113 31.823 0.190 0.000 0.700 6 V HN 0.856 nan 8.190 nan 0.000 0.467 7 Y N 1.318 121.822 120.300 0.339 0.000 2.352 7 Y HA -0.135 4.416 4.550 0.003 0.000 0.292 7 Y C 2.341 178.464 175.900 0.371 0.000 1.136 7 Y CA 1.513 59.833 58.100 0.367 0.000 1.227 7 Y CB 0.006 38.686 38.460 0.367 0.000 0.991 7 Y HN 0.165 nan 8.280 nan 0.000 0.545 8 K N -0.218 120.402 120.400 0.366 0.000 2.217 8 K HA -0.090 4.231 4.320 0.002 0.000 0.202 8 K C 1.570 178.238 176.600 0.114 0.000 1.051 8 K CA 1.160 57.578 56.287 0.218 0.000 0.952 8 K CB 0.038 32.620 32.500 0.137 0.000 0.736 8 K HN 0.371 nan 8.250 nan 0.000 0.453 9 E N 0.573 120.829 120.200 0.094 0.000 2.400 9 E HA -0.059 4.292 4.350 0.002 0.000 0.195 9 E C 1.176 177.749 176.600 -0.044 0.000 1.012 9 E CA 0.523 56.943 56.400 0.033 0.000 0.875 9 E CB 0.448 30.174 29.700 0.043 0.000 0.859 9 E HN 0.370 nan 8.360 nan 0.000 0.498 10 E N -0.108 120.021 120.200 -0.118 0.000 2.340 10 E HA 0.019 4.370 4.350 0.002 0.000 0.194 10 E C -0.196 176.010 176.600 -0.657 0.000 0.996 10 E CA 0.384 56.565 56.400 -0.366 0.000 0.869 10 E CB 0.362 29.809 29.700 -0.421 0.000 0.835 10 E HN 0.263 nan 8.360 nan 0.000 0.493 11 H N -0.343 118.629 119.070 -0.164 0.000 2.759 11 H HA 0.272 4.830 4.556 0.004 0.000 0.354 11 H C -2.518 172.795 175.328 -0.026 0.000 1.074 11 H CA -2.098 53.870 56.048 -0.133 0.000 1.226 11 H CB 1.535 31.131 29.762 -0.277 0.000 1.648 11 H HN -0.076 nan 8.280 nan 0.000 0.529 12 P HA -0.001 nan 4.420 nan 0.000 0.274 12 P C 0.416 177.835 177.300 0.199 0.000 1.260 12 P CA -0.398 62.786 63.100 0.140 0.000 0.793 12 P CB 0.911 32.673 31.700 0.104 0.000 1.048 13 F N 0.816 120.799 119.950 0.054 0.000 2.234 13 F HA -0.064 4.464 4.527 0.001 0.000 0.296 13 F C 2.220 178.048 175.800 0.046 0.000 1.089 13 F CA 1.382 59.412 58.000 0.050 0.000 1.343 13 F CB -0.384 38.629 39.000 0.021 0.000 1.040 13 F HN 0.428 nan 8.300 nan 0.000 0.498 14 E N 0.996 121.210 120.200 0.023 0.000 2.070 14 E HA -0.272 4.079 4.350 0.002 0.000 0.197 14 E C 2.297 178.847 176.600 -0.084 0.000 1.004 14 E CA 2.346 58.707 56.400 -0.065 0.000 0.805 14 E CB -0.329 29.385 29.700 0.024 0.000 0.744 14 E HN 0.345 nan 8.360 nan 0.000 0.451 15 K N 1.335 121.735 120.400 -0.001 0.000 2.057 15 K HA -0.094 4.227 4.320 0.002 0.000 0.206 15 K C 2.174 178.798 176.600 0.040 0.000 1.050 15 K CA 1.631 57.940 56.287 0.036 0.000 0.935 15 K CB -0.743 31.810 32.500 0.089 0.000 0.715 15 K HN 0.253 nan 8.250 nan 0.000 0.439 16 R N -0.391 120.135 120.500 0.044 0.000 2.062 16 R HA -0.049 4.292 4.340 0.002 0.000 0.229 16 R C 2.723 178.934 176.300 -0.149 0.000 1.128 16 R CA 1.324 57.507 56.100 0.138 0.000 0.960 16 R CB -0.289 30.188 30.300 0.295 0.000 0.855 16 R HN 0.538 nan 8.270 nan 0.000 0.432 17 R N 0.910 121.196 120.500 -0.358 0.000 2.159 17 R HA -0.075 4.266 4.340 0.002 0.000 0.237 17 R C 1.737 177.971 176.300 -0.110 0.000 1.131 17 R CA 1.772 57.650 56.100 -0.371 0.000 0.982 17 R CB -0.017 29.890 30.300 -0.655 0.000 0.868 17 R HN 0.058 nan 8.270 nan 0.000 0.453 18 S N 0.284 115.927 115.700 -0.095 0.000 2.395 18 S HA -0.086 4.385 4.470 0.002 0.000 0.225 18 S C 1.590 176.192 174.600 0.004 0.000 1.027 18 S CA 0.925 59.108 58.200 -0.029 0.000 0.965 18 S CB -0.008 63.180 63.200 -0.019 0.000 0.812 18 S HN 0.459 nan 8.310 nan 0.000 0.482 19 E N 0.883 121.113 120.200 0.050 0.000 2.152 19 E HA -0.080 4.272 4.350 0.002 0.000 0.192 19 E C 2.078 178.777 176.600 0.165 0.000 0.983 19 E CA 0.909 57.401 56.400 0.153 0.000 0.818 19 E CB -0.255 29.625 29.700 0.300 0.000 0.758 19 E HN 0.510 nan 8.360 nan 0.000 0.467 20 G N 0.826 109.586 108.800 -0.067 0.000 2.394 20 G HA2 -0.267 3.694 3.960 0.002 0.000 0.215 20 G HA3 -0.267 3.694 3.960 0.002 0.000 0.215 20 G C 1.410 176.249 174.900 -0.100 0.000 1.165 20 G CA 0.605 45.575 45.100 -0.216 0.000 0.784 20 G HN 0.305 nan 8.290 nan 0.000 0.535 21 E N 0.689 120.804 120.200 -0.141 0.000 2.077 21 E HA -0.143 4.209 4.350 0.002 0.000 0.193 21 E C 2.851 179.320 176.600 -0.218 0.000 0.989 21 E CA 1.621 57.796 56.400 -0.374 0.000 0.800 21 E CB -0.115 29.435 29.700 -0.249 0.000 0.746 21 E HN 0.420 nan 8.360 nan 0.000 0.452 22 K N 0.615 120.960 120.400 -0.092 0.000 2.057 22 K HA -0.100 4.222 4.320 0.002 0.000 0.206 22 K C 1.885 178.471 176.600 -0.024 0.000 1.050 22 K CA 1.333 57.587 56.287 -0.054 0.000 0.935 22 K CB -0.731 31.764 32.500 -0.008 0.000 0.715 22 K HN 0.143 nan 8.250 nan 0.000 0.439 23 I N 0.729 121.329 120.570 0.051 0.000 2.676 23 I HA -0.084 4.088 4.170 0.002 0.000 0.259 23 I C 2.235 178.402 176.117 0.084 0.000 1.194 23 I CA 0.640 62.026 61.300 0.142 0.000 1.473 23 I CB 0.183 38.310 38.000 0.212 0.000 1.096 23 I HN 0.187 nan 8.210 nan 0.000 0.443 24 R N 0.268 120.748 120.500 -0.032 0.000 2.119 24 R HA 0.008 4.349 4.340 0.002 0.000 0.222 24 R C 1.960 178.182 176.300 -0.131 0.000 1.088 24 R CA 0.803 56.835 56.100 -0.113 0.000 0.984 24 R CB -0.431 29.736 30.300 -0.222 0.000 0.884 24 R HN 0.347 nan 8.270 nan 0.000 0.447 25 K N 0.383 120.695 120.400 -0.145 0.000 2.432 25 K HA -0.053 4.269 4.320 0.002 0.000 0.196 25 K C 1.799 178.304 176.600 -0.157 0.000 1.038 25 K CA 0.661 56.859 56.287 -0.148 0.000 0.986 25 K CB 0.276 32.689 32.500 -0.145 0.000 0.782 25 K HN 0.020 nan 8.250 nan 0.000 0.485 26 K N -0.404 119.889 120.400 -0.178 0.000 2.306 26 K HA 0.040 4.361 4.320 0.002 0.000 0.200 26 K C -0.213 176.076 176.600 -0.518 0.000 1.083 26 K CA 0.304 56.369 56.287 -0.370 0.000 0.959 26 K CB 0.524 32.754 32.500 -0.451 0.000 0.994 26 K HN -0.062 nan 8.250 nan 0.000 0.492 27 Y N 1.544 121.802 120.300 -0.070 0.000 2.638 27 Y HA 0.295 4.846 4.550 0.002 0.000 0.367 27 Y C -2.064 173.778 175.900 -0.096 0.000 1.001 27 Y CA -2.348 55.709 58.100 -0.071 0.000 1.133 27 Y CB 1.211 39.634 38.460 -0.063 0.000 1.199 27 Y HN 0.149 nan 8.280 nan 0.000 0.642 28 P HA -0.215 nan 4.420 nan 0.000 0.216 28 P C 0.917 178.180 177.300 -0.061 0.000 1.150 28 P CA 1.821 64.884 63.100 -0.062 0.000 0.837 28 P CB 0.369 32.027 31.700 -0.070 0.000 0.786 29 D N -1.171 119.213 120.400 -0.026 0.000 2.348 29 D HA -0.075 4.566 4.640 0.002 0.000 0.216 29 D C 0.755 177.025 176.300 -0.049 0.000 0.970 29 D CA 0.633 54.613 54.000 -0.032 0.000 0.889 29 D CB -0.170 40.624 40.800 -0.009 0.000 0.912 29 D HN 0.139 nan 8.370 nan 0.000 0.524 30 R N 0.467 120.937 120.500 -0.049 0.000 2.732 30 R HA 0.527 4.868 4.340 0.002 0.000 0.278 30 R C -0.302 175.893 176.300 -0.175 0.000 0.976 30 R CA -0.944 55.102 56.100 -0.090 0.000 0.963 30 R CB 2.482 32.742 30.300 -0.067 0.000 1.150 30 R HN 0.014 nan 8.270 nan 0.000 0.478 31 V N -0.686 119.094 119.914 -0.223 0.000 2.459 31 V HA 0.547 4.668 4.120 0.002 0.000 0.295 31 V C -2.402 173.584 176.094 -0.181 0.000 1.029 31 V CA -2.633 59.457 62.300 -0.350 0.000 0.874 31 V CB 1.783 33.345 31.823 -0.435 0.000 0.985 31 V HN 0.592 nan 8.190 nan 0.000 0.438 32 P HA 0.339 nan 4.420 nan 0.000 0.282 32 P C -0.770 176.507 177.300 -0.038 0.000 1.262 32 P CA -0.043 63.045 63.100 -0.019 0.000 0.773 32 P CB 1.547 33.366 31.700 0.198 0.000 0.879 33 V N 5.430 125.255 119.914 -0.147 0.000 2.531 33 V HA 0.318 4.439 4.120 0.002 0.000 0.301 33 V C 0.309 176.257 176.094 -0.244 0.000 1.034 33 V CA -0.730 61.468 62.300 -0.170 0.000 0.865 33 V CB 2.092 33.842 31.823 -0.122 0.000 0.995 33 V HN 0.393 nan 8.190 nan 0.000 0.424 34 I N 5.275 125.582 120.570 -0.438 0.000 2.315 34 I HA 0.436 4.607 4.170 0.002 0.000 0.291 34 I C -0.208 175.884 176.117 -0.040 0.000 1.006 34 I CA -0.385 60.663 61.300 -0.419 0.000 1.265 34 I CB 1.501 39.019 38.000 -0.803 0.000 1.387 34 I HN 0.261 nan 8.210 nan 0.000 0.475 35 V N 6.916 126.949 119.914 0.197 0.000 2.407 35 V HA 0.442 4.563 4.120 0.002 0.000 0.291 35 V C -0.056 176.339 176.094 0.501 0.000 1.018 35 V CA -0.611 61.922 62.300 0.388 0.000 0.842 35 V CB 1.923 33.955 31.823 0.347 0.000 0.996 35 V HN 0.708 nan 8.190 nan 0.000 0.426 36 E N 2.450 123.002 120.200 0.587 0.000 2.343 36 E HA 0.425 4.776 4.350 0.002 0.000 0.270 36 E C -0.975 175.624 176.600 -0.000 0.000 0.895 36 E CA -1.108 55.516 56.400 0.373 0.000 0.767 36 E CB 2.927 32.853 29.700 0.376 0.000 1.248 36 E HN 0.571 nan 8.360 nan 0.000 0.440 37 K N 1.423 121.641 120.400 -0.304 0.000 2.379 37 K HA 0.330 4.651 4.320 0.002 0.000 0.284 37 K C -0.407 175.965 176.600 -0.380 0.000 1.044 37 K CA -0.164 55.661 56.287 -0.770 0.000 0.974 37 K CB 0.659 32.836 32.500 -0.537 0.000 0.962 37 K HN 0.546 nan 8.250 nan 0.000 0.474 38 A N 5.769 128.384 122.820 -0.342 0.000 2.448 38 A HA 0.258 4.579 4.320 0.002 0.000 0.239 38 A C -2.221 175.148 177.584 -0.357 0.000 1.080 38 A CA -1.151 50.687 52.037 -0.332 0.000 0.779 38 A CB -0.356 18.401 19.000 -0.405 0.000 1.026 38 A HN 0.640 nan 8.150 nan 0.000 0.499 39 P HA 0.220 nan 4.420 nan 0.000 0.266 39 P C 0.075 177.208 177.300 -0.277 0.000 1.195 39 P CA 0.264 63.188 63.100 -0.294 0.000 0.768 39 P CB 0.360 31.890 31.700 -0.283 0.000 0.838 40 K N -0.530 119.765 120.400 -0.175 0.000 3.529 40 K HA -0.200 4.122 4.320 0.002 0.000 0.313 40 K C 0.169 176.704 176.600 -0.109 0.000 1.316 40 K CA 1.228 57.435 56.287 -0.133 0.000 0.988 40 K CB -2.188 30.224 32.500 -0.146 0.000 1.252 40 K HN 0.630 nan 8.250 nan 0.000 0.438 41 A N 1.545 124.292 122.820 -0.122 0.000 2.451 41 A HA 0.344 4.665 4.320 0.002 0.000 0.266 41 A C 0.029 177.603 177.584 -0.016 0.000 1.119 41 A CA -0.019 51.979 52.037 -0.064 0.000 0.786 41 A CB 0.246 19.191 19.000 -0.092 0.000 1.061 41 A HN 0.175 nan 8.150 nan 0.000 0.503 42 R N 2.733 123.243 120.500 0.017 0.000 2.408 42 R HA 0.553 4.894 4.340 0.002 0.000 0.308 42 R C -0.710 175.627 176.300 0.062 0.000 1.210 42 R CA 0.160 56.278 56.100 0.030 0.000 1.115 42 R CB -0.346 29.968 30.300 0.023 0.000 1.127 42 R HN 0.802 nan 8.270 nan 0.000 0.523 43 I N -1.270 119.348 120.570 0.080 0.000 2.890 43 I HA 0.313 4.484 4.170 0.002 0.000 0.301 43 I C -0.144 176.062 176.117 0.147 0.000 1.579 43 I CA -0.792 60.582 61.300 0.124 0.000 0.959 43 I CB 2.072 40.194 38.000 0.204 0.000 1.368 43 I HN 0.559 nan 8.210 nan 0.000 0.536 44 G N 1.886 110.773 108.800 0.145 0.000 2.712 44 G HA2 0.233 4.194 3.960 0.002 0.000 0.258 44 G HA3 0.233 4.194 3.960 0.002 0.000 0.258 44 G C -0.908 174.119 174.900 0.213 0.000 1.241 44 G CA -0.128 45.052 45.100 0.133 0.000 0.923 44 G HN 0.634 nan 8.290 nan 0.000 0.548 45 D N -0.975 119.524 120.400 0.167 0.000 2.299 45 D HA 0.427 5.068 4.640 0.002 0.000 0.243 45 D C -0.195 176.210 176.300 0.174 0.000 0.982 45 D CA -0.223 53.903 54.000 0.210 0.000 0.924 45 D CB 2.174 43.060 40.800 0.144 0.000 1.238 45 D HN 0.042 nan 8.370 nan 0.000 0.484 46 L N 1.202 122.561 121.223 0.228 0.000 2.295 46 L HA 0.260 4.601 4.340 0.002 0.000 0.285 46 L C 1.617 178.580 176.870 0.155 0.000 1.035 46 L CA -0.284 54.664 54.840 0.179 0.000 0.806 46 L CB 1.546 43.757 42.059 0.253 0.000 1.214 46 L HN 0.614 nan 8.230 nan 0.000 0.426 47 D N 2.728 123.197 120.400 0.115 0.000 2.078 47 D HA -0.025 4.616 4.640 0.002 0.000 0.193 47 D C 0.939 177.274 176.300 0.059 0.000 0.990 47 D CA 1.991 56.038 54.000 0.077 0.000 0.827 47 D CB -0.016 40.814 40.800 0.051 0.000 0.975 47 D HN 0.532 nan 8.370 nan 0.000 0.451 48 K N -0.096 120.323 120.400 0.032 0.000 2.118 48 K HA 0.617 4.938 4.320 0.002 0.000 0.254 48 K C 0.627 177.160 176.600 -0.111 0.000 0.961 48 K CA -0.208 56.013 56.287 -0.110 0.000 0.876 48 K CB 0.977 33.297 32.500 -0.299 0.000 1.077 48 K HN 0.357 nan 8.250 nan 0.000 0.440 49 K N 0.267 120.569 120.400 -0.164 0.000 2.354 49 K HA 0.083 4.404 4.320 0.002 0.000 0.194 49 K C -0.168 176.247 176.600 -0.309 0.000 1.045 49 K CA 0.303 56.550 56.287 -0.066 0.000 1.026 49 K CB 0.583 33.087 32.500 0.006 0.000 0.866 49 K HN 0.472 nan 8.250 nan 0.000 0.530 50 K N 1.121 121.162 120.400 -0.598 0.000 2.240 50 K HA 0.286 4.607 4.320 0.002 0.000 0.271 50 K C -1.348 174.799 176.600 -0.754 0.000 1.018 50 K CA -0.450 55.483 56.287 -0.589 0.000 0.874 50 K CB 1.068 33.281 32.500 -0.478 0.000 1.098 50 K HN -0.124 nan 8.250 nan 0.000 0.458 51 Y N 2.145 122.339 120.300 -0.177 0.000 2.386 51 Y HA 0.224 4.775 4.550 0.002 0.000 0.334 51 Y C -0.591 175.223 175.900 -0.143 0.000 1.002 51 Y CA -1.167 56.868 58.100 -0.108 0.000 1.068 51 Y CB 1.271 39.734 38.460 0.006 0.000 1.203 51 Y HN 0.240 nan 8.280 nan 0.000 0.443 52 L N 5.519 126.726 121.223 -0.027 0.000 2.295 52 L HA 0.406 4.747 4.340 0.002 0.000 0.288 52 L C -0.196 176.647 176.870 -0.046 0.000 1.079 52 L CA -0.516 54.268 54.840 -0.094 0.000 0.830 52 L CB 0.450 42.380 42.059 -0.215 0.000 1.200 52 L HN 0.520 nan 8.230 nan 0.000 0.438 53 V N 4.235 124.107 119.914 -0.071 0.000 2.459 53 V HA 0.700 4.822 4.120 0.002 0.000 0.295 53 V C -2.345 173.692 176.094 -0.096 0.000 1.029 53 V CA -2.164 60.093 62.300 -0.071 0.000 0.874 53 V CB 1.563 33.283 31.823 -0.171 0.000 0.985 53 V HN 0.537 nan 8.190 nan 0.000 0.438 54 P HA 0.117 nan 4.420 nan 0.000 0.267 54 P C 0.736 177.996 177.300 -0.066 0.000 1.200 54 P CA 0.240 63.311 63.100 -0.048 0.000 0.772 54 P CB 0.969 32.660 31.700 -0.015 0.000 0.855 55 S N 1.466 117.128 115.700 -0.064 0.000 2.447 55 S HA -0.157 4.314 4.470 0.002 0.000 0.233 55 S C 1.103 175.685 174.600 -0.030 0.000 1.006 55 S CA 1.752 59.916 58.200 -0.060 0.000 0.957 55 S CB -0.670 62.495 63.200 -0.058 0.000 0.773 55 S HN 0.668 nan 8.310 nan 0.000 0.507 56 D N 0.632 121.021 120.400 -0.018 0.000 2.333 56 D HA 0.067 4.708 4.640 0.002 0.000 0.208 56 D C 0.376 176.681 176.300 0.009 0.000 0.984 56 D CA 0.002 54.001 54.000 -0.001 0.000 0.873 56 D CB -0.358 40.444 40.800 0.002 0.000 0.935 56 D HN 0.265 nan 8.370 nan 0.000 0.521 57 L N 1.865 123.092 121.223 0.006 0.000 2.490 57 L HA 0.150 4.491 4.340 0.002 0.000 0.274 57 L C 1.043 177.934 176.870 0.036 0.000 1.201 57 L CA -0.164 54.695 54.840 0.032 0.000 0.869 57 L CB 0.667 42.754 42.059 0.047 0.000 1.123 57 L HN 0.201 nan 8.230 nan 0.000 0.484 58 T N -0.405 114.188 114.554 0.065 0.000 2.788 58 T HA 0.192 4.543 4.350 0.002 0.000 0.280 58 T C 1.245 176.025 174.700 0.133 0.000 0.984 58 T CA -0.965 61.184 62.100 0.081 0.000 0.972 58 T CB 1.386 70.302 68.868 0.081 0.000 1.039 58 T HN 0.257 nan 8.240 nan 0.000 0.530 59 V N 1.645 121.649 119.914 0.151 0.000 2.358 59 V HA -0.001 4.120 4.120 0.002 0.000 0.246 59 V C 2.930 179.229 176.094 0.342 0.000 1.047 59 V CA 2.271 64.706 62.300 0.224 0.000 1.035 59 V CB -1.610 30.334 31.823 0.201 0.000 0.658 59 V HN 1.126 nan 8.190 nan 0.000 0.452 60 G N -0.628 108.350 108.800 0.298 0.000 2.476 60 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 60 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 60 G C 1.470 176.527 174.900 0.263 0.000 1.164 60 G CA 0.987 46.261 45.100 0.290 0.000 0.768 60 G HN 0.574 nan 8.290 nan 0.000 0.560 61 Q N -1.110 118.814 119.800 0.207 0.000 2.224 61 Q HA 0.018 4.359 4.340 0.002 0.000 0.203 61 Q C 2.182 178.378 176.000 0.328 0.000 0.970 61 Q CA 0.719 56.642 55.803 0.199 0.000 0.865 61 Q CB -0.149 28.671 28.738 0.137 0.000 0.922 61 Q HN 0.522 nan 8.270 nan 0.000 0.445 62 F N -0.199 119.855 119.950 0.173 0.000 2.187 62 F HA -0.131 4.397 4.527 0.002 0.000 0.295 62 F C 1.540 177.514 175.800 0.290 0.000 1.091 62 F CA 0.788 58.880 58.000 0.153 0.000 1.308 62 F CB -0.255 38.779 39.000 0.056 0.000 1.030 62 F HN -0.026 nan 8.300 nan 0.000 0.487 63 Y N -1.191 119.298 120.300 0.316 0.000 2.348 63 Y HA -0.287 4.264 4.550 0.002 0.000 0.285 63 Y C 2.142 177.989 175.900 -0.090 0.000 1.173 63 Y CA 1.918 59.976 58.100 -0.069 0.000 1.263 63 Y CB -0.777 37.562 38.460 -0.201 0.000 0.974 63 Y HN 0.231 nan 8.280 nan 0.000 0.547 64 F N -1.371 118.591 119.950 0.018 0.000 2.500 64 F HA 0.071 4.600 4.527 0.002 0.000 0.285 64 F C 1.684 177.433 175.800 -0.085 0.000 1.088 64 F CA 0.616 58.593 58.000 -0.038 0.000 1.432 64 F CB -0.177 38.824 39.000 0.002 0.000 1.131 64 F HN -0.178 nan 8.300 nan 0.000 0.582 65 L N -0.127 121.083 121.223 -0.023 0.000 2.291 65 L HA -0.144 4.197 4.340 0.002 0.000 0.214 65 L C 2.036 178.726 176.870 -0.299 0.000 1.120 65 L CA 0.357 55.111 54.840 -0.143 0.000 0.799 65 L CB -0.518 41.516 42.059 -0.042 0.000 0.925 65 L HN 0.151 nan 8.230 nan 0.000 0.446 66 I N -0.185 120.145 120.570 -0.400 0.000 2.400 66 I HA -0.133 4.038 4.170 0.002 0.000 0.248 66 I C 2.629 178.552 176.117 -0.324 0.000 1.109 66 I CA 1.010 62.047 61.300 -0.440 0.000 1.425 66 I CB -0.832 36.872 38.000 -0.494 0.000 1.094 66 I HN 0.274 nan 8.210 nan 0.000 0.425 67 R N 1.613 121.936 120.500 -0.294 0.000 2.139 67 R HA -0.234 4.107 4.340 0.002 0.000 0.243 67 R C 2.434 178.568 176.300 -0.277 0.000 1.145 67 R CA 2.296 58.223 56.100 -0.288 0.000 0.976 67 R CB -0.022 30.097 30.300 -0.302 0.000 0.866 67 R HN 0.389 nan 8.270 nan 0.000 0.449 68 K N 0.662 120.874 120.400 -0.313 0.000 2.103 68 K HA -0.037 4.284 4.320 0.002 0.000 0.204 68 K C 2.025 178.552 176.600 -0.122 0.000 1.052 68 K CA 1.065 57.219 56.287 -0.220 0.000 0.945 68 K CB -0.442 31.901 32.500 -0.263 0.000 0.722 68 K HN 0.122 nan 8.250 nan 0.000 0.443 69 R N 0.071 120.482 120.500 -0.149 0.000 2.092 69 R HA 0.112 4.453 4.340 0.002 0.000 0.231 69 R C 2.205 178.468 176.300 -0.062 0.000 1.119 69 R CA 1.525 57.568 56.100 -0.096 0.000 0.970 69 R CB -0.361 29.867 30.300 -0.118 0.000 0.864 69 R HN 0.609 nan 8.270 nan 0.000 0.440 70 I N -1.416 119.096 120.570 -0.097 0.000 2.867 70 I HA -0.033 4.138 4.170 0.002 0.000 0.265 70 I C -0.033 176.101 176.117 0.029 0.000 1.162 70 I CA -0.055 61.212 61.300 -0.055 0.000 1.471 70 I CB -0.345 37.575 38.000 -0.133 0.000 1.123 70 I HN 0.209 nan 8.210 nan 0.000 0.440 71 H N 2.321 121.319 119.070 -0.121 0.000 3.115 71 H HA -0.126 4.431 4.556 0.002 0.000 0.298 71 H C -0.537 174.743 175.328 -0.080 0.000 0.859 71 H CA -0.149 55.835 56.048 -0.106 0.000 0.932 71 H CB -0.800 28.914 29.762 -0.081 0.000 1.548 71 H HN 0.166 nan 8.280 nan 0.000 0.323 72 L N 4.576 125.563 121.223 -0.392 0.000 2.380 72 L HA 0.282 4.623 4.340 0.002 0.000 0.273 72 L C 1.383 178.051 176.870 -0.336 0.000 1.138 72 L CA -0.291 54.381 54.840 -0.279 0.000 0.832 72 L CB 0.696 42.617 42.059 -0.231 0.000 1.124 72 L HN 0.507 nan 8.230 nan 0.000 0.454 73 R N 1.827 122.233 120.500 -0.157 0.000 2.574 73 R HA 0.443 4.784 4.340 0.002 0.000 0.266 73 R C -0.116 176.129 176.300 -0.092 0.000 1.157 73 R CA -0.295 55.745 56.100 -0.099 0.000 1.187 73 R CB 0.382 30.667 30.300 -0.024 0.000 1.179 73 R HN 0.739 nan 8.270 nan 0.000 0.600 74 A N 1.707 124.494 122.820 -0.055 0.000 2.566 74 A HA 0.031 4.352 4.320 0.002 0.000 0.245 74 A C -0.176 177.385 177.584 -0.039 0.000 1.056 74 A CA 0.480 52.490 52.037 -0.046 0.000 0.757 74 A CB -0.574 18.411 19.000 -0.024 0.000 0.979 74 A HN 0.781 nan 8.150 nan 0.000 0.508 75 E N 0.377 120.550 120.200 -0.045 0.000 2.971 75 E HA -0.189 4.162 4.350 0.002 0.000 0.278 75 E C -0.760 175.825 176.600 -0.025 0.000 1.009 75 E CA 0.971 57.352 56.400 -0.032 0.000 0.862 75 E CB -1.391 28.300 29.700 -0.015 0.000 1.436 75 E HN 0.829 nan 8.360 nan 0.000 0.434 76 D N 0.091 120.465 120.400 -0.045 0.000 2.345 76 D HA 0.467 5.109 4.640 0.002 0.000 0.247 76 D C 0.151 176.408 176.300 -0.070 0.000 1.108 76 D CA 0.408 54.387 54.000 -0.036 0.000 0.894 76 D CB 1.225 41.997 40.800 -0.048 0.000 1.203 76 D HN 0.274 nan 8.370 nan 0.000 0.430 77 A N 1.584 124.376 122.820 -0.045 0.000 2.322 77 A HA 0.700 5.021 4.320 0.002 0.000 0.327 77 A C -1.264 176.183 177.584 -0.228 0.000 1.134 77 A CA -0.620 51.310 52.037 -0.178 0.000 0.831 77 A CB 1.217 20.175 19.000 -0.070 0.000 1.288 77 A HN 0.418 nan 8.150 nan 0.000 0.472 78 L N 0.918 121.814 121.223 -0.545 0.000 2.406 78 L HA 0.783 5.124 4.340 0.002 0.000 0.270 78 L C -1.906 174.565 176.870 -0.666 0.000 0.982 78 L CA -0.147 54.458 54.840 -0.391 0.000 0.843 78 L CB 0.680 42.552 42.059 -0.312 0.000 1.225 78 L HN 0.546 nan 8.230 nan 0.000 0.412 79 F N 4.216 124.175 119.950 0.015 0.000 2.561 79 F HA 0.670 5.198 4.527 0.002 0.000 0.321 79 F C -0.377 175.463 175.800 0.066 0.000 1.065 79 F CA -0.488 57.508 58.000 -0.007 0.000 0.934 79 F CB 1.718 40.658 39.000 -0.100 0.000 1.215 79 F HN 0.184 nan 8.300 nan 0.000 0.471 80 F N 1.028 121.074 119.950 0.158 0.000 2.541 80 F HA 0.692 5.220 4.527 0.002 0.000 0.331 80 F C -0.818 174.715 175.800 -0.445 0.000 1.057 80 F CA -2.056 55.910 58.000 -0.057 0.000 0.975 80 F CB 1.412 40.291 39.000 -0.202 0.000 1.246 80 F HN 0.125 nan 8.300 nan 0.000 0.484 81 F N 0.338 120.549 119.950 0.435 0.000 2.588 81 F HA 0.578 5.106 4.527 0.002 0.000 0.318 81 F C -0.977 174.908 175.800 0.142 0.000 1.155 81 F CA -0.995 57.157 58.000 0.253 0.000 0.967 81 F CB 1.941 41.105 39.000 0.273 0.000 1.236 81 F HN 0.004 nan 8.300 nan 0.000 0.455 82 V N 3.029 123.047 119.914 0.174 0.000 2.462 82 V HA 0.322 4.443 4.120 0.002 0.000 0.288 82 V C -0.311 175.745 176.094 -0.064 0.000 1.020 82 V CA -1.334 60.976 62.300 0.016 0.000 0.857 82 V CB 1.311 33.014 31.823 -0.199 0.000 1.013 82 V HN 0.898 nan 8.190 nan 0.000 0.431 83 N N 4.200 122.907 118.700 0.011 0.000 2.776 83 N HA -0.192 4.550 4.740 0.002 0.000 0.250 83 N C 0.317 175.814 175.510 -0.022 0.000 1.112 83 N CA 0.588 53.638 53.050 -0.001 0.000 0.733 83 N CB -0.762 37.760 38.487 0.058 0.000 1.097 83 N HN 0.826 nan 8.380 nan 0.000 0.558 84 N N -2.556 116.115 118.700 -0.049 0.000 2.869 84 N HA -0.134 4.608 4.740 0.002 0.000 0.249 84 N C -1.366 174.234 175.510 0.150 0.000 1.104 84 N CA 1.202 54.222 53.050 -0.050 0.000 0.760 84 N CB -1.112 37.313 38.487 -0.103 0.000 1.108 84 N HN 0.229 nan 8.380 nan 0.000 0.555 85 V N 1.166 121.212 119.914 0.219 0.000 2.686 85 V HA 0.462 4.583 4.120 0.002 0.000 0.306 85 V C 0.709 176.915 176.094 0.187 0.000 1.065 85 V CA -0.767 61.651 62.300 0.198 0.000 0.894 85 V CB 2.626 34.504 31.823 0.093 0.000 1.004 85 V HN 0.066 nan 8.190 nan 0.000 0.424 86 I N 5.776 126.430 120.570 0.141 0.000 2.505 86 I HA 0.192 4.363 4.170 0.002 0.000 0.287 86 I C -2.083 174.088 176.117 0.091 0.000 1.104 86 I CA -1.240 60.074 61.300 0.023 0.000 1.387 86 I CB 1.005 39.014 38.000 0.016 0.000 1.404 86 I HN 0.408 nan 8.210 nan 0.000 0.528 87 P HA 0.147 nan 4.420 nan 0.000 0.271 87 P C -2.329 175.074 177.300 0.172 0.000 1.226 87 P CA -1.128 62.042 63.100 0.117 0.000 0.765 87 P CB -0.168 31.592 31.700 0.101 0.000 0.835 88 P HA -0.047 nan 4.420 nan 0.000 0.264 88 P C 0.944 178.345 177.300 0.168 0.000 1.193 88 P CA 0.269 63.455 63.100 0.144 0.000 0.763 88 P CB 0.251 32.018 31.700 0.111 0.000 0.810 89 T N -1.040 113.626 114.554 0.186 0.000 3.025 89 T HA -0.135 4.216 4.350 0.002 0.000 0.270 89 T C 1.578 176.361 174.700 0.139 0.000 1.126 89 T CA 1.331 63.556 62.100 0.209 0.000 1.105 89 T CB -0.768 68.207 68.868 0.178 0.000 0.884 89 T HN 0.470 nan 8.240 nan 0.000 0.522 90 S N 1.465 117.228 115.700 0.105 0.000 2.446 90 S HA 0.447 4.918 4.470 0.002 0.000 0.225 90 S C 1.325 175.971 174.600 0.077 0.000 1.016 90 S CA -0.031 58.215 58.200 0.077 0.000 0.943 90 S CB -0.574 62.662 63.200 0.061 0.000 0.786 90 S HN 0.812 nan 8.310 nan 0.000 0.508 91 A N 1.594 124.468 122.820 0.090 0.000 2.448 91 A HA 0.500 4.821 4.320 0.002 0.000 0.239 91 A C 0.493 178.122 177.584 0.075 0.000 1.080 91 A CA 0.126 52.214 52.037 0.084 0.000 0.779 91 A CB -0.084 18.977 19.000 0.102 0.000 1.026 91 A HN 0.343 nan 8.150 nan 0.000 0.499 92 T N 0.414 115.004 114.554 0.060 0.000 2.897 92 T HA 0.408 4.760 4.350 0.002 0.000 0.278 92 T C 1.477 176.192 174.700 0.025 0.000 0.981 92 T CA -0.644 61.480 62.100 0.040 0.000 0.973 92 T CB 0.369 69.256 68.868 0.032 0.000 1.092 92 T HN 0.468 nan 8.240 nan 0.000 0.543 93 M N 1.323 120.911 119.600 -0.020 0.000 2.349 93 M HA 0.111 4.592 4.480 0.002 0.000 0.266 93 M C 2.416 178.722 176.300 0.010 0.000 1.076 93 M CA 1.119 56.377 55.300 -0.069 0.000 1.126 93 M CB -1.309 31.178 32.600 -0.189 0.000 1.392 93 M HN 0.807 nan 8.290 nan 0.000 0.440 94 G N 0.038 108.849 108.800 0.018 0.000 2.403 94 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 94 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 94 G C 1.503 176.477 174.900 0.123 0.000 1.154 94 G CA 0.279 45.411 45.100 0.054 0.000 0.784 94 G HN 0.477 nan 8.290 nan 0.000 0.538 95 Q N -0.751 119.106 119.800 0.095 0.000 2.123 95 Q HA 0.108 4.449 4.340 0.002 0.000 0.199 95 Q C 2.420 178.498 176.000 0.130 0.000 0.966 95 Q CA 0.530 56.393 55.803 0.100 0.000 0.845 95 Q CB -0.153 28.630 28.738 0.075 0.000 0.907 95 Q HN 0.375 nan 8.270 nan 0.000 0.439 96 L N -0.334 120.977 121.223 0.147 0.000 2.056 96 L HA -0.178 4.163 4.340 0.002 0.000 0.207 96 L C 2.125 179.135 176.870 0.234 0.000 1.078 96 L CA 1.645 56.608 54.840 0.206 0.000 0.749 96 L CB -0.492 41.643 42.059 0.127 0.000 0.901 96 L HN 0.212 nan 8.230 nan 0.000 0.433 97 Y N -0.145 120.216 120.300 0.102 0.000 2.163 97 Y HA -0.304 4.247 4.550 0.002 0.000 0.288 97 Y C 2.780 178.857 175.900 0.295 0.000 1.136 97 Y CA 2.208 60.399 58.100 0.151 0.000 1.147 97 Y CB -0.289 38.208 38.460 0.062 0.000 0.987 97 Y HN 0.366 nan 8.280 nan 0.000 0.509 98 Q N 0.224 120.231 119.800 0.346 0.000 2.112 98 Q HA -0.302 4.039 4.340 0.002 0.000 0.206 98 Q C 2.170 178.248 176.000 0.131 0.000 0.987 98 Q CA 2.236 58.211 55.803 0.287 0.000 0.858 98 Q CB -0.282 28.569 28.738 0.189 0.000 0.905 98 Q HN 0.716 nan 8.270 nan 0.000 0.420 99 E N -1.738 118.456 120.200 -0.012 0.000 2.385 99 E HA -0.112 4.239 4.350 0.002 0.000 0.194 99 E C 0.638 176.922 176.600 -0.527 0.000 1.013 99 E CA 0.349 56.588 56.400 -0.268 0.000 0.866 99 E CB 0.388 29.907 29.700 -0.301 0.000 0.832 99 E HN 0.473 nan 8.360 nan 0.000 0.500 100 H N -0.688 118.313 119.070 -0.116 0.000 3.540 100 H HA 0.047 4.604 4.556 0.002 0.000 0.259 100 H C -0.155 175.063 175.328 -0.184 0.000 1.197 100 H CA -0.195 55.776 56.048 -0.129 0.000 1.136 100 H CB 0.165 29.913 29.762 -0.022 0.000 1.605 100 H HN 0.275 nan 8.280 nan 0.000 0.657 101 H N 0.663 119.621 119.070 -0.186 0.000 2.848 101 H HA 0.233 4.790 4.556 0.002 0.000 0.341 101 H C -0.120 175.133 175.328 -0.125 0.000 1.060 101 H CA 0.114 55.977 56.048 -0.309 0.000 1.444 101 H CB 1.447 30.648 29.762 -0.936 0.000 1.446 101 H HN 0.192 nan 8.280 nan 0.000 0.583 102 E N 1.024 121.285 120.200 0.102 0.000 2.392 102 E HA -0.027 4.325 4.350 0.002 0.000 0.256 102 E C 0.426 177.063 176.600 0.063 0.000 1.145 102 E CA -0.566 55.894 56.400 0.101 0.000 0.929 102 E CB 0.643 30.507 29.700 0.273 0.000 0.998 102 E HN 0.650 nan 8.360 nan 0.000 0.442 103 E N 1.489 121.701 120.200 0.019 0.000 2.416 103 E HA -0.046 4.306 4.350 0.002 0.000 0.189 103 E C -0.197 176.234 176.600 -0.280 0.000 1.091 103 E CA 0.199 56.519 56.400 -0.134 0.000 0.889 103 E CB -0.095 29.589 29.700 -0.026 0.000 1.015 103 E HN 0.403 nan 8.360 nan 0.000 0.479 104 D N -1.123 119.188 120.400 -0.147 0.000 2.340 104 D HA -0.052 4.589 4.640 0.002 0.000 0.217 104 D C 0.160 176.159 176.300 -0.502 0.000 1.081 104 D CA -0.561 53.208 54.000 -0.385 0.000 0.842 104 D CB -0.381 40.343 40.800 -0.127 0.000 0.934 104 D HN -0.062 nan 8.370 nan 0.000 0.511 105 F N -1.555 118.289 119.950 -0.176 0.000 2.840 105 F HA -0.206 4.322 4.527 0.002 0.000 0.310 105 F C -0.404 175.402 175.800 0.010 0.000 0.688 105 F CA -0.056 57.867 58.000 -0.128 0.000 1.286 105 F CB -2.363 36.525 39.000 -0.186 0.000 1.612 105 F HN -0.059 nan 8.300 nan 0.000 0.335 106 F N 0.611 120.700 119.950 0.231 0.000 2.432 106 F HA 0.676 5.204 4.527 0.002 0.000 0.329 106 F C 0.184 175.964 175.800 -0.034 0.000 1.076 106 F CA -1.821 56.206 58.000 0.045 0.000 1.018 106 F CB 1.085 39.927 39.000 -0.265 0.000 1.201 106 F HN -0.220 nan 8.300 nan 0.000 0.489 107 L N 2.956 124.256 121.223 0.129 0.000 2.295 107 L HA 0.471 4.812 4.340 0.002 0.000 0.285 107 L C -1.648 175.077 176.870 -0.241 0.000 1.035 107 L CA -0.603 54.259 54.840 0.036 0.000 0.806 107 L CB 0.462 42.613 42.059 0.153 0.000 1.214 107 L HN 0.414 nan 8.230 nan 0.000 0.426 108 Y N 5.848 126.104 120.300 -0.074 0.000 2.328 108 Y HA 0.587 5.138 4.550 0.001 0.000 0.337 108 Y C -0.192 175.710 175.900 0.004 0.000 0.966 108 Y CA -0.409 57.530 58.100 -0.268 0.000 1.136 108 Y CB 1.339 39.404 38.460 -0.659 0.000 1.170 108 Y HN 0.407 nan 8.280 nan 0.000 0.470 109 I N 3.496 124.213 120.570 0.245 0.000 2.418 109 I HA 0.595 4.766 4.170 0.002 0.000 0.287 109 I C -0.366 176.110 176.117 0.598 0.000 1.008 109 I CA -0.917 60.579 61.300 0.327 0.000 1.104 109 I CB 1.570 39.571 38.000 0.002 0.000 1.264 109 I HN 0.644 nan 8.210 nan 0.000 0.438 110 A N 6.490 129.697 122.820 0.645 0.000 2.306 110 A HA 0.710 5.031 4.320 0.002 0.000 0.314 110 A C -1.044 176.945 177.584 0.674 0.000 1.164 110 A CA -0.258 52.095 52.037 0.528 0.000 0.822 110 A CB 0.579 19.826 19.000 0.412 0.000 1.130 110 A HN 0.679 nan 8.150 nan 0.000 0.496 111 Y N 0.146 120.751 120.300 0.509 0.000 2.485 111 Y HA 0.833 5.384 4.550 0.002 0.000 0.345 111 Y C -0.093 176.067 175.900 0.434 0.000 0.998 111 Y CA -0.965 57.472 58.100 0.561 0.000 1.059 111 Y CB 1.527 40.296 38.460 0.514 0.000 1.234 111 Y HN 0.631 nan 8.280 nan 0.000 0.461 112 S N 0.216 116.276 115.700 0.600 0.000 2.607 112 S HA 0.235 4.706 4.470 0.002 0.000 0.273 112 S C -0.457 174.413 174.600 0.450 0.000 1.148 112 S CA -0.309 58.138 58.200 0.411 0.000 0.833 112 S CB 1.146 64.594 63.200 0.412 0.000 1.130 112 S HN 0.926 nan 8.310 nan 0.000 0.470 113 D N 0.557 121.148 120.400 0.317 0.000 2.339 113 D HA 0.131 4.772 4.640 0.002 0.000 0.217 113 D C 0.308 176.847 176.300 0.399 0.000 1.050 113 D CA 0.176 54.355 54.000 0.299 0.000 0.856 113 D CB 0.286 41.185 40.800 0.166 0.000 0.922 113 D HN 0.309 nan 8.370 nan 0.000 0.518 114 E N 0.273 120.679 120.200 0.343 0.000 2.207 114 E HA 0.277 4.628 4.350 0.002 0.000 0.270 114 E C 0.632 177.211 176.600 -0.035 0.000 0.927 114 E CA -0.627 55.864 56.400 0.152 0.000 0.799 114 E CB 1.848 31.579 29.700 0.051 0.000 1.172 114 E HN -0.097 nan 8.360 nan 0.000 0.404 115 S N 1.581 116.976 115.700 -0.508 0.000 2.603 115 S HA 0.154 4.625 4.470 0.002 0.000 0.220 115 S C 0.109 174.703 174.600 -0.009 0.000 0.967 115 S CA -0.306 57.407 58.200 -0.813 0.000 0.920 115 S CB -0.057 62.572 63.200 -0.952 0.000 0.773 115 S HN 0.172 nan 8.310 nan 0.000 0.529 116 V N 1.872 121.828 119.914 0.070 0.000 2.588 116 V HA 0.374 4.496 4.120 0.002 0.000 0.304 116 V C -0.771 175.205 176.094 -0.197 0.000 1.042 116 V CA -1.226 61.092 62.300 0.031 0.000 0.877 116 V CB 1.216 33.022 31.823 -0.028 0.000 0.996 116 V HN 0.446 nan 8.190 nan 0.000 0.425 117 Y N 3.636 123.548 120.300 -0.647 0.000 2.544 117 Y HA 0.430 4.981 4.550 0.002 0.000 0.330 117 Y C 1.281 176.938 175.900 -0.406 0.000 1.136 117 Y CA 1.391 58.952 58.100 -0.897 0.000 1.417 117 Y CB 0.665 38.568 38.460 -0.929 0.000 1.229 117 Y HN 1.032 nan 8.280 nan 0.000 0.532 118 G N 4.492 112.697 108.800 -0.992 0.000 2.148 118 G HA2 -0.315 3.646 3.960 0.002 0.000 0.254 118 G HA3 -0.315 3.646 3.960 0.002 0.000 0.254 118 G C -0.409 174.294 174.900 -0.330 0.000 0.981 118 G CA 0.250 44.929 45.100 -0.702 0.000 0.670 118 G HN 0.769 nan 8.290 nan 0.000 0.528 119 L N 0.000 121.071 121.223 -0.253 0.000 2.949 119 L HA 0.000 4.341 4.340 0.002 0.000 0.249 119 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 119 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502