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 3p4r_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 3.750 124.320 120.570 -0.000 0.000 2.533 1 I HA 0.199 4.369 4.170 0.000 0.000 0.284 1 I C 0.500 176.617 176.117 -0.001 0.000 1.109 1 I CA -0.341 60.959 61.300 -0.001 0.000 1.412 1 I CB -0.210 37.788 38.000 -0.003 0.000 1.396 1 I HN 0.520 nan 8.210 nan 0.000 0.543 2 N N 10.036 128.735 118.700 -0.001 0.000 2.416 2 N HA 0.063 4.803 4.740 0.000 0.000 0.246 2 N C -1.688 173.822 175.510 -0.002 0.000 1.260 2 N CA -0.675 52.375 53.050 -0.000 0.000 0.897 2 N CB 0.832 39.320 38.487 0.001 0.000 1.110 2 N HN 0.372 nan 8.380 nan 0.000 0.439 3 P HA -0.031 nan 4.420 nan 0.000 0.220 3 P C -0.411 176.887 177.300 -0.003 0.000 1.152 3 P CA 1.006 64.105 63.100 -0.002 0.000 0.812 3 P CB 0.291 31.991 31.700 -0.001 0.000 0.792 4 N N -0.435 118.263 118.700 -0.002 0.000 2.752 4 N HA 0.211 4.951 4.740 0.000 0.000 0.268 4 N C -3.070 172.439 175.510 -0.002 0.000 1.190 4 N CA -1.060 51.988 53.050 -0.003 0.000 0.897 4 N CB 1.831 40.317 38.487 -0.002 0.000 1.515 4 N HN -0.193 nan 8.380 nan 0.000 0.567 5 P HA 0.284 nan 4.420 nan 0.000 0.281 5 P C -1.190 176.109 177.300 -0.002 0.000 1.281 5 P CA -0.497 62.601 63.100 -0.003 0.000 0.811 5 P CB 0.686 32.383 31.700 -0.005 0.000 1.154 6 K N 0.601 121.002 120.400 0.001 0.000 2.201 6 K HA 0.344 4.664 4.320 0.000 0.000 0.278 6 K C 0.065 176.665 176.600 -0.000 0.000 1.027 6 K CA -0.692 55.597 56.287 0.003 0.000 0.909 6 K CB 1.151 33.656 32.500 0.009 0.000 1.062 6 K HN 0.382 nan 8.250 nan 0.000 0.465 7 R N 1.356 121.854 120.500 -0.003 0.000 2.566 7 R HA -0.062 4.279 4.340 0.000 0.000 0.273 7 R C -0.084 176.214 176.300 -0.003 0.000 0.981 7 R CA 0.429 56.525 56.100 -0.008 0.000 1.091 7 R CB 0.387 30.680 30.300 -0.011 0.000 0.924 7 R HN 0.789 nan 8.270 nan 0.000 0.411 8 S N 1.205 116.902 115.700 -0.005 0.000 2.632 8 S HA 0.077 4.547 4.470 0.000 0.000 0.271 8 S C 0.303 174.908 174.600 0.008 0.000 1.260 8 S CA -0.799 57.407 58.200 0.009 0.000 1.010 8 S CB 1.331 64.537 63.200 0.012 0.000 0.965 8 S HN 0.717 nan 8.310 nan 0.000 0.534 9 D N 1.169 121.590 120.400 0.035 0.000 2.327 9 D HA 0.055 4.695 4.640 0.000 0.000 0.205 9 D C 1.609 177.928 176.300 0.031 0.000 0.989 9 D CA 0.386 54.395 54.000 0.014 0.000 0.873 9 D CB 0.034 40.870 40.800 0.059 0.000 0.955 9 D HN 0.708 nan 8.370 nan 0.000 0.515 10 E N 0.687 120.968 120.200 0.135 0.000 2.187 10 E HA -0.159 4.191 4.350 0.000 0.000 0.199 10 E C -1.002 175.735 176.600 0.227 0.000 1.004 10 E CA 1.285 57.840 56.400 0.260 0.000 0.813 10 E CB -0.454 29.374 29.700 0.214 0.000 0.736 10 E HN 0.234 nan 8.360 nan 0.000 0.468 11 P HA -0.170 nan 4.420 nan 0.000 0.218 11 P C 1.248 178.618 177.300 0.118 0.000 1.146 11 P CA 1.433 64.617 63.100 0.140 0.000 0.813 11 P CB -0.114 31.608 31.700 0.036 0.000 0.778 12 V N -3.069 116.785 119.914 -0.100 0.000 2.283 12 V HA -0.199 3.921 4.120 0.000 0.000 0.243 12 V C 2.180 178.146 176.094 -0.214 0.000 1.039 12 V CA 1.649 63.781 62.300 -0.280 0.000 1.016 12 V CB -2.032 29.429 31.823 -0.602 0.000 0.650 12 V HN -0.080 nan 8.190 nan 0.000 0.449 13 F N -0.412 119.552 119.950 0.024 0.000 2.134 13 F HA -0.072 4.455 4.527 0.000 0.000 0.299 13 F C 2.316 178.361 175.800 0.408 0.000 1.097 13 F CA 1.417 59.502 58.000 0.141 0.000 1.264 13 F CB -1.065 37.942 39.000 0.011 0.000 1.001 13 F HN 0.234 nan 8.300 nan 0.000 0.479 14 W N 1.348 122.890 121.300 0.405 0.000 2.358 14 W HA -0.034 4.626 4.660 0.001 0.000 0.303 14 W C 2.518 179.142 176.519 0.174 0.000 1.208 14 W CA 2.020 59.554 57.345 0.315 0.000 1.274 14 W CB -0.951 28.642 29.460 0.222 0.000 1.138 14 W HN 0.037 nan 8.180 nan 0.000 0.515 15 G N 0.914 109.830 108.800 0.193 0.000 2.514 15 G HA2 -0.330 3.631 3.960 0.000 0.000 0.217 15 G HA3 -0.330 3.631 3.960 0.000 0.000 0.217 15 G C 1.535 176.344 174.900 -0.152 0.000 1.198 15 G CA 1.618 46.687 45.100 -0.052 0.000 0.780 15 G HN 0.328 nan 8.290 nan 0.000 0.565 16 L N -0.567 120.607 121.223 -0.081 0.000 1.955 16 L HA -0.065 4.275 4.340 0.000 0.000 0.213 16 L C 2.630 179.482 176.870 -0.031 0.000 1.072 16 L CA 1.734 56.509 54.840 -0.110 0.000 0.755 16 L CB -0.714 41.236 42.059 -0.183 0.000 0.888 16 L HN 0.292 nan 8.230 nan 0.000 0.432 17 F N 1.057 120.988 119.950 -0.032 0.000 2.225 17 F HA -0.198 4.329 4.527 0.000 0.000 0.302 17 F C 1.970 177.618 175.800 -0.253 0.000 1.068 17 F CA 1.336 59.272 58.000 -0.106 0.000 1.327 17 F CB -0.778 38.052 39.000 -0.284 0.000 1.043 17 F HN 0.006 nan 8.300 nan 0.000 0.506 18 G N 0.112 108.504 108.800 -0.680 0.000 2.484 18 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 18 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 18 G C 1.884 176.501 174.900 -0.472 0.000 1.219 18 G CA 1.186 45.813 45.100 -0.789 0.000 0.791 18 G HN 0.647 nan 8.290 nan 0.000 0.550 19 A N 0.906 123.548 122.820 -0.297 0.000 1.883 19 A HA 0.080 4.400 4.320 0.000 0.000 0.217 19 A C 2.732 180.256 177.584 -0.099 0.000 1.186 19 A CA 2.393 54.335 52.037 -0.159 0.000 0.624 19 A CB -1.328 17.595 19.000 -0.129 0.000 0.822 19 A HN 0.663 nan 8.150 nan 0.000 0.444 20 G N -0.600 108.135 108.800 -0.108 0.000 2.586 20 G HA2 -0.087 3.874 3.960 0.000 0.000 0.218 20 G HA3 -0.087 3.874 3.960 0.000 0.000 0.218 20 G C 1.609 176.493 174.900 -0.026 0.000 1.216 20 G CA 1.439 46.526 45.100 -0.022 0.000 0.786 20 G HN 0.837 nan 8.290 nan 0.000 0.583 21 G N 0.069 108.755 108.800 -0.189 0.000 2.432 21 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 21 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 21 G C 1.742 176.572 174.900 -0.117 0.000 1.135 21 G CA 1.518 46.507 45.100 -0.186 0.000 0.767 21 G HN 0.416 nan 8.290 nan 0.000 0.550 22 M N -0.326 119.199 119.600 -0.125 0.000 2.081 22 M HA 0.125 4.605 4.480 0.000 0.000 0.261 22 M C 2.170 178.479 176.300 0.016 0.000 1.075 22 M CA 1.020 56.276 55.300 -0.073 0.000 1.133 22 M CB -0.749 31.797 32.600 -0.090 0.000 1.330 22 M HN 0.409 nan 8.290 nan 0.000 0.414 23 W N 0.681 121.913 121.300 -0.113 0.000 2.315 23 W HA -0.280 4.380 4.660 0.000 0.000 0.323 23 W C 2.510 178.985 176.519 -0.074 0.000 1.233 23 W CA 2.978 60.270 57.345 -0.088 0.000 1.267 23 W CB -1.441 27.959 29.460 -0.100 0.000 1.160 23 W HN 0.532 nan 8.180 nan 0.000 0.474 24 S N 1.077 116.949 115.700 0.287 0.000 2.387 24 S HA -0.237 4.233 4.470 0.000 0.000 0.230 24 S C 2.065 176.683 174.600 0.030 0.000 1.035 24 S CA 2.497 60.799 58.200 0.170 0.000 1.014 24 S CB -0.842 62.435 63.200 0.129 0.000 0.836 24 S HN 0.299 nan 8.310 nan 0.000 0.466 25 A N 1.266 124.081 122.820 -0.008 0.000 1.873 25 A HA 0.144 4.464 4.320 0.000 0.000 0.215 25 A C 2.227 179.765 177.584 -0.077 0.000 1.186 25 A CA 1.429 53.442 52.037 -0.040 0.000 0.616 25 A CB -0.763 18.208 19.000 -0.049 0.000 0.823 25 A HN 0.579 nan 8.150 nan 0.000 0.442 26 I N -0.827 119.667 120.570 -0.128 0.000 2.286 26 I HA -0.159 4.011 4.170 0.000 0.000 0.245 26 I C 2.062 178.058 176.117 -0.202 0.000 1.104 26 I CA 1.341 62.538 61.300 -0.171 0.000 1.397 26 I CB -0.030 37.839 38.000 -0.218 0.000 1.072 26 I HN 0.274 nan 8.210 nan 0.000 0.417 27 I N -0.863 119.534 120.570 -0.289 0.000 3.616 27 I HA 0.068 4.238 4.170 0.000 0.000 0.296 27 I C 2.466 178.523 176.117 -0.099 0.000 1.226 27 I CA 0.581 61.713 61.300 -0.280 0.000 1.394 27 I CB -0.235 37.396 38.000 -0.614 0.000 1.171 27 I HN 0.037 nan 8.210 nan 0.000 0.442 28 A N 1.938 124.732 122.820 -0.043 0.000 1.908 28 A HA -0.111 4.210 4.320 0.000 0.000 0.218 28 A C -0.134 177.458 177.584 0.014 0.000 1.181 28 A CA 1.768 53.821 52.037 0.026 0.000 0.627 28 A CB -1.878 17.151 19.000 0.050 0.000 0.818 28 A HN 0.211 nan 8.150 nan 0.000 0.445 29 P HA -0.187 nan 4.420 nan 0.000 0.212 29 P C 1.747 179.046 177.300 -0.002 0.000 1.174 29 P CA 1.896 64.993 63.100 -0.006 0.000 0.934 29 P CB -0.369 31.319 31.700 -0.021 0.000 0.791 30 V N -0.975 118.932 119.914 -0.011 0.000 2.278 30 V HA -0.313 3.807 4.120 0.000 0.000 0.251 30 V C 2.510 178.610 176.094 0.011 0.000 1.062 30 V CA 2.126 64.421 62.300 -0.008 0.000 1.038 30 V CB -1.147 30.666 31.823 -0.016 0.000 0.646 30 V HN 0.095 nan 8.190 nan 0.000 0.447 31 M N -1.079 118.543 119.600 0.036 0.000 2.132 31 M HA -0.045 4.436 4.480 0.000 0.000 0.263 31 M C 2.190 178.517 176.300 0.045 0.000 1.065 31 M CA 1.776 57.115 55.300 0.064 0.000 1.122 31 M CB -0.987 31.680 32.600 0.113 0.000 1.365 31 M HN 0.313 nan 8.290 nan 0.000 0.411 32 I N -0.125 120.467 120.570 0.037 0.000 2.286 32 I HA -0.286 3.884 4.170 0.000 0.000 0.248 32 I C 2.391 178.521 176.117 0.022 0.000 1.115 32 I CA 0.671 61.989 61.300 0.030 0.000 1.392 32 I CB -0.573 37.443 38.000 0.026 0.000 1.065 32 I HN 0.188 nan 8.210 nan 0.000 0.418 33 L N 0.889 122.122 121.223 0.016 0.000 1.989 33 L HA -0.196 4.144 4.340 0.000 0.000 0.211 33 L C 2.320 179.196 176.870 0.009 0.000 1.071 33 L CA 1.923 56.770 54.840 0.012 0.000 0.749 33 L CB -0.483 41.579 42.059 0.006 0.000 0.890 33 L HN 0.099 nan 8.230 nan 0.000 0.431 34 L N -1.820 119.403 121.223 -0.000 0.000 1.961 34 L HA -0.201 4.139 4.340 0.000 0.000 0.210 34 L C 2.361 179.218 176.870 -0.021 0.000 1.072 34 L CA 1.437 56.263 54.840 -0.022 0.000 0.749 34 L CB -0.820 41.213 42.059 -0.044 0.000 0.889 34 L HN 0.067 nan 8.230 nan 0.000 0.432 35 V N -0.134 119.778 119.914 -0.003 0.000 2.453 35 V HA -0.124 3.996 4.120 0.000 0.000 0.247 35 V C 2.457 178.561 176.094 0.016 0.000 1.048 35 V CA 1.864 64.167 62.300 0.004 0.000 1.049 35 V CB -1.034 30.806 31.823 0.028 0.000 0.672 35 V HN 0.588 nan 8.190 nan 0.000 0.457 36 G N -0.731 108.082 108.800 0.022 0.000 2.430 36 G HA2 -0.026 3.934 3.960 0.000 0.000 0.216 36 G HA3 -0.026 3.934 3.960 0.000 0.000 0.216 36 G C 1.418 176.335 174.900 0.028 0.000 1.146 36 G CA 0.953 46.068 45.100 0.025 0.000 0.793 36 G HN 0.523 nan 8.290 nan 0.000 0.537 37 I N -1.154 119.433 120.570 0.028 0.000 4.046 37 I HA 0.234 4.404 4.170 0.000 0.000 0.285 37 I C 2.284 178.432 176.117 0.053 0.000 1.183 37 I CA -0.067 61.255 61.300 0.036 0.000 1.337 37 I CB -0.078 37.941 38.000 0.030 0.000 1.478 37 I HN -0.036 nan 8.210 nan 0.000 0.452 38 L N 0.902 122.154 121.223 0.049 0.000 1.988 38 L HA -0.161 4.180 4.340 0.000 0.000 0.207 38 L C 2.649 179.605 176.870 0.143 0.000 1.071 38 L CA 1.494 56.387 54.840 0.089 0.000 0.744 38 L CB -0.525 41.571 42.059 0.061 0.000 0.893 38 L HN 0.282 nan 8.230 nan 0.000 0.433 39 L N 1.241 122.479 121.223 0.025 0.000 1.971 39 L HA -0.141 4.199 4.340 0.000 0.000 0.215 39 L C -0.378 176.571 176.870 0.133 0.000 1.072 39 L CA 2.072 56.896 54.840 -0.027 0.000 0.758 39 L CB -1.497 40.489 42.059 -0.123 0.000 0.889 39 L HN 0.110 nan 8.230 nan 0.000 0.433 40 P HA -0.128 nan 4.420 nan 0.000 0.226 40 P C 1.534 178.897 177.300 0.105 0.000 1.153 40 P CA 1.358 64.513 63.100 0.092 0.000 0.777 40 P CB -0.006 31.730 31.700 0.059 0.000 0.794 41 L N -1.555 119.738 121.223 0.117 0.000 2.607 41 L HA 0.319 4.659 4.340 0.000 0.000 0.228 41 L C 1.536 178.468 176.870 0.103 0.000 1.123 41 L CA 0.491 55.386 54.840 0.093 0.000 0.890 41 L CB -0.749 41.351 42.059 0.068 0.000 1.103 41 L HN 0.060 nan 8.230 nan 0.000 0.468 42 G N 0.963 109.883 108.800 0.201 0.000 2.175 42 G HA2 -0.314 3.647 3.960 0.000 0.000 0.265 42 G HA3 -0.314 3.647 3.960 0.000 0.000 0.265 42 G C 0.380 175.235 174.900 -0.076 0.000 0.979 42 G CA 0.054 45.206 45.100 0.087 0.000 0.663 42 G HN 0.320 nan 8.290 nan 0.000 0.533 43 L N 0.776 122.083 121.223 0.140 0.000 2.391 43 L HA 0.559 4.899 4.340 0.000 0.000 0.249 43 L C 0.345 177.343 176.870 0.214 0.000 1.308 43 L CA -0.409 54.482 54.840 0.086 0.000 1.209 43 L CB -0.781 41.327 42.059 0.082 0.000 1.401 43 L HN 0.359 nan 8.230 nan 0.000 0.416 44 F N 0.086 120.033 119.950 -0.005 0.000 2.641 44 F HA 0.676 5.203 4.527 0.000 0.000 0.308 44 F C -2.756 173.038 175.800 -0.009 0.000 1.105 44 F CA -2.627 55.367 58.000 -0.010 0.000 0.964 44 F CB 0.495 39.488 39.000 -0.012 0.000 1.294 44 F HN -0.116 nan 8.300 nan 0.000 0.442 45 P HA 0.267 nan 4.420 nan 0.000 0.265 45 P C 0.746 178.072 177.300 0.043 0.000 1.222 45 P CA 1.145 64.263 63.100 0.030 0.000 0.767 45 P CB 0.697 32.427 31.700 0.050 0.000 0.801 46 G N 4.992 113.763 108.800 -0.048 0.000 2.672 46 G HA2 -0.321 3.639 3.960 0.000 0.000 0.332 46 G HA3 -0.321 3.639 3.960 0.000 0.000 0.332 46 G C 0.030 174.943 174.900 0.022 0.000 1.213 46 G CA 0.786 45.871 45.100 -0.025 0.000 0.980 46 G HN 0.523 nan 8.290 nan 0.000 0.548 47 D N 1.100 121.590 120.400 0.151 0.000 2.891 47 D HA 0.653 5.294 4.640 0.000 0.000 0.332 47 D C 1.452 177.913 176.300 0.269 0.000 1.369 47 D CA 0.800 54.968 54.000 0.280 0.000 0.827 47 D CB 0.176 41.071 40.800 0.158 0.000 1.141 47 D HN 0.655 nan 8.370 nan 0.000 0.464 48 A N -0.314 122.707 122.820 0.335 0.000 1.969 48 A HA -0.006 4.314 4.320 0.000 0.000 0.218 48 A C 1.412 178.933 177.584 -0.106 0.000 1.169 48 A CA 0.825 52.925 52.037 0.105 0.000 0.635 48 A CB -0.043 19.024 19.000 0.112 0.000 0.810 48 A HN 0.364 nan 8.150 nan 0.000 0.445 49 L N 1.013 122.007 121.223 -0.381 0.000 3.062 49 L HA 0.170 4.510 4.340 0.000 0.000 0.255 49 L C 0.062 176.755 176.870 -0.294 0.000 1.274 49 L CA -0.410 54.056 54.840 -0.624 0.000 1.047 49 L CB 0.214 41.504 42.059 -1.281 0.000 1.402 49 L HN 0.276 nan 8.230 nan 0.000 0.550 50 S N -1.739 113.958 115.700 -0.004 0.000 2.580 50 S HA 0.043 4.513 4.470 0.000 0.000 0.274 50 S C 0.927 175.535 174.600 0.015 0.000 1.329 50 S CA -0.582 57.678 58.200 0.100 0.000 1.036 50 S CB 0.944 64.244 63.200 0.168 0.000 0.919 50 S HN 0.353 nan 8.310 nan 0.000 0.515 51 Y N 1.992 122.315 120.300 0.039 0.000 2.132 51 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 51 Y C 1.828 177.753 175.900 0.041 0.000 1.193 51 Y CA 2.431 60.553 58.100 0.036 0.000 1.157 51 Y CB -0.688 37.798 38.460 0.044 0.000 0.966 51 Y HN 0.784 nan 8.280 nan 0.000 0.511 52 E N 0.006 119.988 120.200 -0.364 0.000 2.085 52 E HA -0.190 4.161 4.350 0.000 0.000 0.194 52 E C 2.446 178.962 176.600 -0.140 0.000 0.994 52 E CA 1.718 57.981 56.400 -0.229 0.000 0.801 52 E CB -0.272 29.411 29.700 -0.029 0.000 0.743 52 E HN 0.505 nan 8.360 nan 0.000 0.453 53 R N -0.178 120.274 120.500 -0.080 0.000 2.062 53 R HA -0.054 4.286 4.340 0.000 0.000 0.226 53 R C 2.177 178.468 176.300 -0.016 0.000 1.125 53 R CA 0.900 56.980 56.100 -0.034 0.000 0.966 53 R CB -0.188 30.097 30.300 -0.024 0.000 0.861 53 R HN 0.036 nan 8.270 nan 0.000 0.433 54 V N 1.696 121.584 119.914 -0.044 0.000 2.231 54 V HA -0.319 3.801 4.120 0.000 0.000 0.250 54 V C 2.309 178.443 176.094 0.068 0.000 1.058 54 V CA 1.999 64.309 62.300 0.018 0.000 1.022 54 V CB -0.626 31.188 31.823 -0.015 0.000 0.640 54 V HN 0.349 nan 8.190 nan 0.000 0.445 55 L N 0.521 121.715 121.223 -0.049 0.000 2.042 55 L HA -0.145 4.196 4.340 0.000 0.000 0.210 55 L C 2.478 179.348 176.870 -0.001 0.000 1.076 55 L CA 2.361 57.171 54.840 -0.050 0.000 0.749 55 L CB -1.040 40.919 42.059 -0.167 0.000 0.893 55 L HN 0.266 nan 8.230 nan 0.000 0.432 56 A N -1.004 121.821 122.820 0.008 0.000 1.892 56 A HA -0.308 4.012 4.320 0.000 0.000 0.218 56 A C 2.278 179.914 177.584 0.087 0.000 1.188 56 A CA 2.140 54.201 52.037 0.039 0.000 0.631 56 A CB -1.191 17.833 19.000 0.040 0.000 0.822 56 A HN 0.553 nan 8.150 nan 0.000 0.447 57 F N 0.854 120.788 119.950 -0.027 0.000 2.113 57 F HA 0.046 4.573 4.527 0.000 0.000 0.297 57 F C 2.521 178.330 175.800 0.015 0.000 1.103 57 F CA 1.146 59.137 58.000 -0.015 0.000 1.248 57 F CB -0.639 38.338 39.000 -0.039 0.000 0.999 57 F HN 0.239 nan 8.300 nan 0.000 0.475 58 A N -0.036 122.758 122.820 -0.045 0.000 1.948 58 A HA -0.266 4.054 4.320 0.000 0.000 0.220 58 A C 2.082 179.587 177.584 -0.133 0.000 1.177 58 A CA 2.060 54.024 52.037 -0.123 0.000 0.636 58 A CB -0.863 18.155 19.000 0.030 0.000 0.815 58 A HN 0.667 nan 8.150 nan 0.000 0.449 59 Q N 0.230 119.985 119.800 -0.074 0.000 2.425 59 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 59 Q C 0.826 176.803 176.000 -0.039 0.000 0.933 59 Q CA 0.360 56.139 55.803 -0.041 0.000 0.939 59 Q CB 0.050 28.779 28.738 -0.014 0.000 1.044 59 Q HN 0.771 nan 8.270 nan 0.000 0.513 60 S N -0.769 114.881 115.700 -0.083 0.000 2.614 60 S HA 0.073 4.543 4.470 0.000 0.000 0.265 60 S C 0.679 175.287 174.600 0.012 0.000 1.303 60 S CA -0.795 57.386 58.200 -0.033 0.000 1.000 60 S CB 0.685 63.859 63.200 -0.044 0.000 0.935 60 S HN 0.209 nan 8.310 nan 0.000 0.551 61 F N 1.509 121.406 119.950 -0.089 0.000 2.051 61 F HA -0.048 4.479 4.527 0.000 0.000 0.296 61 F C 1.961 177.720 175.800 -0.068 0.000 1.122 61 F CA 0.945 58.905 58.000 -0.067 0.000 1.201 61 F CB -0.917 38.063 39.000 -0.034 0.000 0.978 61 F HN 0.751 nan 8.300 nan 0.000 0.472 62 I N 0.194 120.648 120.570 -0.194 0.000 2.087 62 I HA -0.355 3.815 4.170 0.000 0.000 0.240 62 I C 2.608 178.594 176.117 -0.218 0.000 1.054 62 I CA 2.018 63.174 61.300 -0.240 0.000 1.311 62 I CB -1.105 36.845 38.000 -0.083 0.000 1.024 62 I HN 0.323 nan 8.210 nan 0.000 0.402 63 G N 0.087 108.574 108.800 -0.522 0.000 2.476 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 63 G C 1.686 176.387 174.900 -0.331 0.000 1.164 63 G CA 0.930 45.389 45.100 -1.068 0.000 0.768 63 G HN 0.366 nan 8.290 nan 0.000 0.560 64 R N -0.320 120.071 120.500 -0.183 0.000 2.088 64 R HA -0.045 4.295 4.340 0.000 0.000 0.232 64 R C 2.702 179.028 176.300 0.042 0.000 1.136 64 R CA 1.387 57.471 56.100 -0.028 0.000 0.926 64 R CB -0.978 29.338 30.300 0.026 0.000 0.837 64 R HN 0.247 nan 8.270 nan 0.000 0.429 65 V N 1.021 120.934 119.914 -0.002 0.000 2.278 65 V HA -0.306 3.814 4.120 0.000 0.000 0.251 65 V C 2.026 178.199 176.094 0.132 0.000 1.062 65 V CA 2.134 64.449 62.300 0.026 0.000 1.038 65 V CB -0.565 31.171 31.823 -0.144 0.000 0.646 65 V HN 0.259 nan 8.190 nan 0.000 0.447 66 F N -0.368 119.598 119.950 0.027 0.000 2.102 66 F HA -0.181 4.346 4.527 0.000 0.000 0.298 66 F C 2.048 177.953 175.800 0.176 0.000 1.105 66 F CA 1.631 59.729 58.000 0.163 0.000 1.239 66 F CB -0.210 38.943 39.000 0.255 0.000 0.991 66 F HN 0.051 nan 8.300 nan 0.000 0.474 67 L N -0.464 120.912 121.223 0.254 0.000 2.093 67 L HA -0.171 4.169 4.340 0.000 0.000 0.208 67 L C 2.198 179.097 176.870 0.049 0.000 1.085 67 L CA 1.447 56.385 54.840 0.163 0.000 0.755 67 L CB -1.667 40.514 42.059 0.204 0.000 0.904 67 L HN 0.263 nan 8.230 nan 0.000 0.435 68 F N 0.159 120.061 119.950 -0.080 0.000 2.010 68 F HA -0.275 4.252 4.527 0.000 0.000 0.296 68 F C 2.327 177.996 175.800 -0.218 0.000 1.146 68 F CA 1.755 59.691 58.000 -0.106 0.000 1.181 68 F CB -0.684 38.270 39.000 -0.078 0.000 0.965 68 F HN -0.025 nan 8.300 nan 0.000 0.480 69 L N -0.475 120.500 121.223 -0.413 0.000 2.021 69 L HA -0.317 4.023 4.340 0.000 0.000 0.215 69 L C 2.571 178.895 176.870 -0.911 0.000 1.074 69 L CA 1.964 56.298 54.840 -0.844 0.000 0.760 69 L CB -0.834 40.550 42.059 -1.125 0.000 0.889 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 M N -0.212 118.997 119.600 -0.651 0.000 2.195 70 M HA -0.205 4.275 4.480 0.000 0.000 0.260 70 M C 1.944 178.125 176.300 -0.197 0.000 1.066 70 M CA 1.863 56.984 55.300 -0.299 0.000 1.089 70 M CB -0.304 32.174 32.600 -0.204 0.000 1.377 70 M HN 0.142 nan 8.290 nan 0.000 0.411 71 I N -2.207 118.229 120.570 -0.223 0.000 2.494 71 I HA -0.144 4.026 4.170 0.000 0.000 0.250 71 I C 1.957 177.942 176.117 -0.221 0.000 1.112 71 I CA 0.384 61.591 61.300 -0.154 0.000 1.438 71 I CB -0.286 37.660 38.000 -0.091 0.000 1.111 71 I HN 0.011 nan 8.210 nan 0.000 0.431 72 V N 1.234 120.927 119.914 -0.368 0.000 2.302 72 V HA -0.197 3.923 4.120 0.000 0.000 0.243 72 V C 2.410 178.407 176.094 -0.161 0.000 1.036 72 V CA 1.414 63.510 62.300 -0.341 0.000 1.020 72 V CB -0.457 30.979 31.823 -0.644 0.000 0.657 72 V HN 0.303 nan 8.190 nan 0.000 0.453 73 L N 0.076 121.125 121.223 -0.290 0.000 1.990 73 L HA -0.165 4.176 4.340 0.000 0.000 0.213 73 L C 0.032 176.894 176.870 -0.014 0.000 1.072 73 L CA 2.047 56.785 54.840 -0.169 0.000 0.755 73 L CB -2.001 39.784 42.059 -0.457 0.000 0.889 73 L HN 0.365 nan 8.230 nan 0.000 0.432 74 P HA -0.138 nan 4.420 nan 0.000 0.222 74 P C 1.925 179.243 177.300 0.031 0.000 1.147 74 P CA 1.139 64.260 63.100 0.036 0.000 0.790 74 P CB 0.096 31.820 31.700 0.040 0.000 0.780 75 L N -2.462 118.733 121.223 -0.046 0.000 1.994 75 L HA -0.159 4.181 4.340 0.000 0.000 0.208 75 L C 2.342 179.158 176.870 -0.090 0.000 1.071 75 L CA 1.781 56.541 54.840 -0.132 0.000 0.745 75 L CB -0.862 41.020 42.059 -0.295 0.000 0.892 75 L HN 0.049 nan 8.230 nan 0.000 0.431 76 W N -1.055 120.282 121.300 0.061 0.000 2.335 76 W HA -0.271 4.389 4.660 0.000 0.000 0.311 76 W C 2.931 179.592 176.519 0.237 0.000 1.213 76 W CA 1.068 58.511 57.345 0.165 0.000 1.274 76 W CB -1.076 28.474 29.460 0.150 0.000 1.148 76 W HN 0.284 nan 8.180 nan 0.000 0.498 77 C N 0.797 120.347 119.300 0.416 0.000 2.386 77 C HA -0.164 4.297 4.460 0.000 0.000 0.279 77 C C 2.971 178.145 174.990 0.306 0.000 1.208 77 C CA 2.317 61.595 59.018 0.433 0.000 1.747 77 C CB -1.442 26.458 27.740 0.267 0.000 2.046 77 C HN 0.473 nan 8.230 nan 0.000 0.453 78 G N 0.053 108.959 108.800 0.177 0.000 2.418 78 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 78 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 78 G C 1.641 176.577 174.900 0.060 0.000 1.158 78 G CA 1.104 46.264 45.100 0.100 0.000 0.771 78 G HN 0.624 nan 8.290 nan 0.000 0.545 79 L N -0.649 120.605 121.223 0.052 0.000 2.017 79 L HA -0.072 4.269 4.340 0.000 0.000 0.208 79 L C 2.562 179.364 176.870 -0.113 0.000 1.073 79 L CA 1.597 56.435 54.840 -0.003 0.000 0.745 79 L CB -0.698 41.337 42.059 -0.039 0.000 0.894 79 L HN 0.386 nan 8.230 nan 0.000 0.432 80 H N 0.218 119.242 119.070 -0.078 0.000 2.289 80 H HA -0.239 4.317 4.556 0.000 0.000 0.294 80 H C 2.543 177.755 175.328 -0.195 0.000 1.095 80 H CA 2.096 58.095 56.048 -0.080 0.000 1.256 80 H CB 0.145 29.950 29.762 0.072 0.000 1.359 80 H HN 0.113 nan 8.280 nan 0.000 0.487 81 R N -0.443 120.079 120.500 0.037 0.000 2.081 81 R HA -0.124 4.216 4.340 0.000 0.000 0.235 81 R C 2.605 178.845 176.300 -0.100 0.000 1.131 81 R CA 1.776 57.844 56.100 -0.054 0.000 0.960 81 R CB -0.137 30.143 30.300 -0.033 0.000 0.856 81 R HN 0.445 nan 8.270 nan 0.000 0.436 82 M N -0.953 118.544 119.600 -0.172 0.000 2.213 82 M HA -0.180 4.300 4.480 0.000 0.000 0.263 82 M C 2.173 178.117 176.300 -0.594 0.000 1.062 82 M CA 1.487 56.631 55.300 -0.261 0.000 1.105 82 M CB -0.350 32.164 32.600 -0.143 0.000 1.385 82 M HN 0.215 nan 8.290 nan 0.000 0.417 83 H N -0.290 118.152 119.070 -1.046 0.000 2.353 83 H HA -0.168 4.388 4.556 0.000 0.000 0.300 83 H C 1.678 176.724 175.328 -0.470 0.000 1.090 83 H CA 2.213 57.557 56.048 -1.173 0.000 1.327 83 H CB -0.199 28.938 29.762 -1.042 0.000 1.383 83 H HN 0.381 nan 8.280 nan 0.000 0.508 84 H N -0.691 118.069 119.070 -0.518 0.000 2.462 84 H HA 0.220 4.776 4.556 0.000 0.000 0.292 84 H C 2.197 177.400 175.328 -0.209 0.000 1.049 84 H CA 1.108 56.934 56.048 -0.370 0.000 1.334 84 H CB -0.269 29.362 29.762 -0.217 0.000 1.404 84 H HN 0.521 nan 8.280 nan 0.000 0.544 85 A N 0.352 123.127 122.820 -0.075 0.000 1.972 85 A HA -0.190 4.130 4.320 0.000 0.000 0.219 85 A C 1.979 179.540 177.584 -0.038 0.000 1.169 85 A CA 1.487 53.500 52.037 -0.041 0.000 0.635 85 A CB -0.339 18.637 19.000 -0.039 0.000 0.810 85 A HN 0.184 nan 8.150 nan 0.000 0.446 86 M N -0.863 118.686 119.600 -0.086 0.000 2.065 86 M HA -0.123 4.357 4.480 0.000 0.000 0.259 86 M C 2.063 178.347 176.300 -0.027 0.000 1.069 86 M CA 1.643 56.927 55.300 -0.027 0.000 1.110 86 M CB -1.599 31.002 32.600 0.002 0.000 1.328 86 M HN 0.657 nan 8.290 nan 0.000 0.405 87 H N 0.561 119.528 119.070 -0.172 0.000 2.293 87 H HA -0.137 4.419 4.556 0.000 0.000 0.300 87 H C 1.321 176.601 175.328 -0.080 0.000 1.082 87 H CA 2.005 57.961 56.048 -0.154 0.000 1.308 87 H CB -0.074 29.533 29.762 -0.258 0.000 1.375 87 H HN 0.281 nan 8.280 nan 0.000 0.495 88 D N 0.678 121.168 120.400 0.149 0.000 2.144 88 D HA -0.121 4.519 4.640 0.000 0.000 0.199 88 D C 2.333 178.664 176.300 0.052 0.000 0.984 88 D CA 0.536 54.603 54.000 0.112 0.000 0.834 88 D CB -0.369 40.472 40.800 0.067 0.000 0.955 88 D HN 0.351 nan 8.370 nan 0.000 0.465 89 L N 0.067 121.307 121.223 0.027 0.000 2.610 89 L HA 0.031 4.371 4.340 0.000 0.000 0.232 89 L C 0.329 177.205 176.870 0.010 0.000 1.149 89 L CA 0.261 55.112 54.840 0.018 0.000 0.872 89 L CB -0.126 41.943 42.059 0.018 0.000 0.992 89 L HN -0.007 nan 8.230 nan 0.000 0.447 90 K N 0.254 120.648 120.400 -0.011 0.000 3.167 90 K HA -0.180 4.141 4.320 0.000 0.000 0.272 90 K C -0.166 176.482 176.600 0.079 0.000 1.137 90 K CA 0.567 56.849 56.287 -0.009 0.000 0.800 90 K CB -1.787 30.718 32.500 0.007 0.000 1.253 90 K HN 0.265 nan 8.250 nan 0.000 0.497 91 I N 1.330 121.943 120.570 0.072 0.000 2.359 91 I HA 0.111 4.281 4.170 0.000 0.000 0.294 91 I C 0.718 176.958 176.117 0.204 0.000 0.987 91 I CA -0.623 60.751 61.300 0.123 0.000 1.225 91 I CB 0.715 38.756 38.000 0.069 0.000 1.366 91 I HN 0.106 nan 8.210 nan 0.000 0.466 92 H N 6.257 125.309 119.070 -0.029 0.000 2.782 92 H HA 0.321 4.877 4.556 0.000 0.000 0.285 92 H C -0.867 174.474 175.328 0.021 0.000 1.093 92 H CA -0.782 55.255 56.048 -0.017 0.000 1.410 92 H CB 0.951 30.700 29.762 -0.021 0.000 1.439 92 H HN 0.198 nan 8.280 nan 0.000 0.469 93 V N 6.284 126.282 119.914 0.141 0.000 2.350 93 V HA 0.152 4.272 4.120 0.000 0.000 0.285 93 V C -1.947 174.218 176.094 0.119 0.000 1.014 93 V CA -1.882 60.500 62.300 0.137 0.000 0.831 93 V CB 1.228 33.174 31.823 0.205 0.000 1.000 93 V HN 0.703 nan 8.190 nan 0.000 0.433 94 P HA 0.215 nan 4.420 nan 0.000 0.262 94 P C 0.454 177.811 177.300 0.095 0.000 1.199 94 P CA 0.607 63.752 63.100 0.075 0.000 0.763 94 P CB 0.437 32.161 31.700 0.041 0.000 0.790 95 A N 3.510 126.415 122.820 0.142 0.000 2.739 95 A HA -0.149 4.172 4.320 0.000 0.000 0.296 95 A C 1.801 179.521 177.584 0.227 0.000 1.488 95 A CA 0.971 53.155 52.037 0.245 0.000 0.746 95 A CB -2.064 17.067 19.000 0.218 0.000 1.047 95 A HN 0.706 nan 8.150 nan 0.000 0.477 96 G N -0.018 108.904 108.800 0.203 0.000 2.631 96 G HA2 -0.352 3.609 3.960 0.000 0.000 0.219 96 G HA3 -0.352 3.609 3.960 0.000 0.000 0.219 96 G C 1.416 176.302 174.900 -0.024 0.000 1.214 96 G CA 1.456 46.691 45.100 0.224 0.000 0.785 96 G HN 0.792 nan 8.290 nan 0.000 0.596 97 K N -0.536 119.763 120.400 -0.168 0.000 2.074 97 K HA -0.175 4.145 4.320 0.000 0.000 0.209 97 K C 2.316 178.834 176.600 -0.138 0.000 1.048 97 K CA 1.700 57.837 56.287 -0.249 0.000 0.926 97 K CB -0.298 32.034 32.500 -0.279 0.000 0.713 97 K HN 0.576 nan 8.250 nan 0.000 0.444 98 W N 0.391 121.713 121.300 0.036 0.000 2.381 98 W HA -0.155 4.505 4.660 0.000 0.000 0.301 98 W C 2.102 178.602 176.519 -0.031 0.000 1.205 98 W CA 0.325 57.692 57.345 0.037 0.000 1.285 98 W CB -0.737 28.739 29.460 0.026 0.000 1.133 98 W HN -0.179 nan 8.180 nan 0.000 0.521 99 V N 0.275 120.243 119.914 0.089 0.000 2.216 99 V HA -0.327 3.793 4.120 0.000 0.000 0.243 99 V C 1.884 177.819 176.094 -0.264 0.000 1.044 99 V CA 1.897 64.103 62.300 -0.156 0.000 0.995 99 V CB -1.240 30.365 31.823 -0.364 0.000 0.633 99 V HN 0.041 nan 8.190 nan 0.000 0.446 100 F N -0.802 119.001 119.950 -0.244 0.000 2.031 100 F HA -0.171 4.357 4.527 0.000 0.000 0.295 100 F C 2.414 177.988 175.800 -0.377 0.000 1.133 100 F CA 2.158 59.928 58.000 -0.382 0.000 1.188 100 F CB -0.973 37.664 39.000 -0.605 0.000 0.974 100 F HN 0.076 nan 8.300 nan 0.000 0.473 101 Y N 0.012 120.297 120.300 -0.026 0.000 2.333 101 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 101 Y C 2.590 178.515 175.900 0.042 0.000 1.144 101 Y CA 0.569 58.675 58.100 0.011 0.000 1.228 101 Y CB -1.112 37.320 38.460 -0.046 0.000 0.985 101 Y HN 0.092 nan 8.280 nan 0.000 0.542 102 G N 0.278 109.170 108.800 0.153 0.000 2.433 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 102 G C 1.559 176.475 174.900 0.026 0.000 1.186 102 G CA 1.031 46.216 45.100 0.142 0.000 0.779 102 G HN 0.292 nan 8.290 nan 0.000 0.543 103 L N 1.485 122.670 121.223 -0.062 0.000 2.043 103 L HA -0.023 4.317 4.340 0.000 0.000 0.212 103 L C 3.158 179.914 176.870 -0.190 0.000 1.075 103 L CA 2.200 56.968 54.840 -0.119 0.000 0.752 103 L CB -0.790 41.173 42.059 -0.160 0.000 0.891 103 L HN 0.283 nan 8.230 nan 0.000 0.432 104 A N -0.657 121.962 122.820 -0.335 0.000 1.851 104 A HA -0.205 4.115 4.320 0.000 0.000 0.216 104 A C 2.478 179.759 177.584 -0.505 0.000 1.195 104 A CA 2.357 53.957 52.037 -0.728 0.000 0.622 104 A CB -1.407 16.661 19.000 -1.554 0.000 0.831 104 A HN 0.565 nan 8.150 nan 0.000 0.444 105 A N -0.290 122.416 122.820 -0.189 0.000 1.927 105 A HA -0.185 4.135 4.320 0.000 0.000 0.220 105 A C 2.158 179.803 177.584 0.103 0.000 1.185 105 A CA 1.832 53.980 52.037 0.184 0.000 0.639 105 A CB -0.731 18.454 19.000 0.308 0.000 0.820 105 A HN 0.540 nan 8.150 nan 0.000 0.451 106 I N -0.501 120.090 120.570 0.034 0.000 2.113 106 I HA -0.278 3.893 4.170 0.000 0.000 0.238 106 I C 2.382 178.508 176.117 0.014 0.000 1.070 106 I CA 1.452 62.770 61.300 0.030 0.000 1.332 106 I CB -0.339 37.665 38.000 0.007 0.000 1.044 106 I HN 0.298 nan 8.210 nan 0.000 0.402 107 L N -0.204 120.993 121.223 -0.044 0.000 2.141 107 L HA -0.175 4.165 4.340 0.000 0.000 0.209 107 L C 2.577 179.442 176.870 -0.007 0.000 1.094 107 L CA 1.203 56.015 54.840 -0.046 0.000 0.763 107 L CB -1.062 40.934 42.059 -0.105 0.000 0.908 107 L HN 0.297 nan 8.230 nan 0.000 0.437 108 T N -0.138 114.418 114.554 0.002 0.000 2.635 108 T HA -0.194 4.156 4.350 0.000 0.000 0.267 108 T C 2.022 176.858 174.700 0.226 0.000 1.040 108 T CA 1.697 63.882 62.100 0.142 0.000 1.156 108 T CB -0.379 68.663 68.868 0.291 0.000 0.863 108 T HN 0.075 nan 8.240 nan 0.000 0.430 109 V N 1.172 121.186 119.914 0.166 0.000 2.237 109 V HA -0.172 3.948 4.120 0.000 0.000 0.245 109 V C 2.716 178.876 176.094 0.111 0.000 1.046 109 V CA 1.436 63.819 62.300 0.139 0.000 1.007 109 V CB -0.981 30.905 31.823 0.104 0.000 0.638 109 V HN 0.297 nan 8.190 nan 0.000 0.445 110 V N 0.174 120.136 119.914 0.079 0.000 2.313 110 V HA -0.368 3.752 4.120 0.000 0.000 0.253 110 V C 2.561 178.704 176.094 0.082 0.000 1.070 110 V CA 2.875 65.212 62.300 0.061 0.000 1.057 110 V CB -1.112 30.732 31.823 0.036 0.000 0.653 110 V HN 0.668 nan 8.190 nan 0.000 0.450 111 T N -0.138 114.488 114.554 0.120 0.000 2.770 111 T HA -0.139 4.212 4.350 0.000 0.000 0.263 111 T C 1.859 176.697 174.700 0.230 0.000 1.039 111 T CA 1.599 63.807 62.100 0.180 0.000 1.142 111 T CB -0.350 68.640 68.868 0.204 0.000 0.868 111 T HN 0.309 nan 8.240 nan 0.000 0.435 112 L N 1.297 122.681 121.223 0.268 0.000 2.013 112 L HA -0.069 4.271 4.340 0.000 0.000 0.212 112 L C 2.141 179.006 176.870 -0.009 0.000 1.073 112 L CA 1.580 56.447 54.840 0.045 0.000 0.753 112 L CB -0.819 41.264 42.059 0.040 0.000 0.890 112 L HN 0.281 nan 8.230 nan 0.000 0.432 113 I N -0.542 120.049 120.570 0.036 0.000 2.099 113 I HA -0.295 3.875 4.170 0.000 0.000 0.239 113 I C 2.552 178.683 176.117 0.022 0.000 1.066 113 I CA 1.613 62.925 61.300 0.021 0.000 1.324 113 I CB -1.263 36.756 38.000 0.032 0.000 1.037 113 I HN 0.445 nan 8.210 nan 0.000 0.401 114 G N 0.552 109.380 108.800 0.046 0.000 2.547 114 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 114 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 114 G C 1.578 176.502 174.900 0.040 0.000 1.140 114 G CA 1.646 46.775 45.100 0.049 0.000 0.760 114 G HN 0.451 nan 8.290 nan 0.000 0.583 115 V N -2.064 117.871 119.914 0.035 0.000 3.650 115 V HA 0.253 4.373 4.120 0.000 0.000 0.271 115 V C 2.097 178.174 176.094 -0.029 0.000 1.281 115 V CA 0.584 62.891 62.300 0.012 0.000 1.120 115 V CB 0.416 32.257 31.823 0.031 0.000 0.856 115 V HN 0.077 nan 8.190 nan 0.000 0.443 116 V N 0.569 120.458 119.914 -0.041 0.000 3.573 116 V HA 0.198 4.318 4.120 0.000 0.000 0.270 116 V C 0.911 176.995 176.094 -0.018 0.000 1.221 116 V CA 1.211 63.486 62.300 -0.040 0.000 1.163 116 V CB -1.747 30.045 31.823 -0.052 0.000 0.847 116 V HN 0.837 nan 8.190 nan 0.000 0.468 117 T N 0.176 114.728 114.554 -0.004 0.000 0.541 117 T HA -0.158 4.192 4.350 0.000 0.000 0.774 117 T C -0.634 174.072 174.700 0.011 0.000 0.992 117 T CA 0.249 62.353 62.100 0.006 0.000 4.077 117 T CB -0.140 68.730 68.868 0.003 0.000 2.303 117 T HN 0.318 nan 8.240 nan 0.000 0.398 118 I N 0.000 120.581 120.570 0.018 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.312 61.300 0.020 0.000 1.566 118 I CB 0.000 38.015 38.000 0.025 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494