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 3gad_1_F DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 3 C N 0.273 119.587 119.300 0.024 0.000 2.396 3 C HA 0.673 5.133 4.460 -0.000 0.000 0.321 3 C C -0.015 174.982 174.990 0.011 0.000 1.233 3 C CA -0.622 58.434 59.018 0.063 0.000 1.440 3 C CB 0.868 28.691 27.740 0.139 0.000 2.110 3 C HN 0.794 nan 8.230 nan 0.000 0.473 4 C N 4.194 123.492 119.300 -0.004 0.000 2.321 4 C HA 0.497 4.957 4.460 -0.000 0.000 0.323 4 C C -0.142 174.816 174.990 -0.054 0.000 1.191 4 C CA -0.217 58.768 59.018 -0.055 0.000 1.455 4 C CB -0.800 26.907 27.740 -0.055 0.000 2.083 4 C HN 0.955 nan 8.230 nan 0.000 0.442 5 E N 4.208 124.356 120.200 -0.086 0.000 2.055 5 E HA 0.342 4.691 4.350 -0.000 0.000 0.274 5 E C -0.714 175.803 176.600 -0.138 0.000 0.949 5 E CA -0.350 56.011 56.400 -0.065 0.000 0.775 5 E CB 1.366 31.055 29.700 -0.018 0.000 1.097 5 E HN 0.621 nan 8.360 nan 0.000 0.404 6 L N 5.108 126.257 121.223 -0.124 0.000 2.275 6 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 6 L C -1.190 175.579 176.870 -0.168 0.000 1.046 6 L CA -0.128 54.593 54.840 -0.198 0.000 0.805 6 L CB 0.586 42.502 42.059 -0.238 0.000 1.193 6 L HN 0.461 nan 8.230 nan 0.000 0.426 7 I N 4.833 125.336 120.570 -0.112 0.000 2.418 7 I HA 0.506 4.675 4.170 -0.000 0.000 0.287 7 I C -0.219 175.857 176.117 -0.068 0.000 1.008 7 I CA -0.304 60.983 61.300 -0.023 0.000 1.104 7 I CB 1.929 40.026 38.000 0.162 0.000 1.264 7 I HN 0.650 nan 8.210 nan 0.000 0.438 8 T N 2.858 117.354 114.554 -0.098 0.000 2.889 8 T HA 0.265 4.615 4.350 -0.000 0.000 0.315 8 T C -0.131 174.604 174.700 0.057 0.000 1.291 8 T CA -0.701 61.365 62.100 -0.057 0.000 1.028 8 T CB 1.192 69.947 68.868 -0.188 0.000 1.235 8 T HN 0.705 nan 8.240 nan 0.000 0.491 9 N N 2.934 121.701 118.700 0.113 0.000 2.268 9 N HA 0.216 4.956 4.740 -0.000 0.000 0.204 9 N C -0.057 175.652 175.510 0.332 0.000 1.124 9 N CA -0.128 52.997 53.050 0.125 0.000 0.838 9 N CB -0.240 38.300 38.487 0.088 0.000 0.994 9 N HN 0.560 nan 8.380 nan 0.000 0.489 10 I N 0.480 121.249 120.570 0.331 0.000 2.315 10 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 10 I C 0.109 176.430 176.117 0.340 0.000 1.006 10 I CA -0.841 60.637 61.300 0.297 0.000 1.265 10 I CB 1.405 39.523 38.000 0.196 0.000 1.387 10 I HN 0.027 nan 8.210 nan 0.000 0.475 11 S N 8.317 124.095 115.700 0.129 0.000 2.438 11 S HA 0.705 5.174 4.470 -0.000 0.000 0.293 11 S C -0.495 174.040 174.600 -0.109 0.000 1.141 11 S CA -0.575 57.498 58.200 -0.212 0.000 1.080 11 S CB 0.244 63.184 63.200 -0.432 0.000 0.978 11 S HN 0.517 nan 8.310 nan 0.000 0.479 12 I N 1.721 122.190 120.570 -0.168 0.000 2.865 12 I HA 0.689 4.859 4.170 -0.000 0.000 0.302 12 I C -2.871 173.096 176.117 -0.251 0.000 1.140 12 I CA -2.923 58.274 61.300 -0.172 0.000 1.021 12 I CB 1.465 39.386 38.000 -0.131 0.000 1.233 12 I HN 0.345 nan 8.210 nan 0.000 0.427 13 P HA 0.169 nan 4.420 nan 0.000 0.269 13 P C -0.196 176.978 177.300 -0.210 0.000 1.215 13 P CA -0.092 62.905 63.100 -0.171 0.000 0.780 13 P CB 0.549 32.179 31.700 -0.117 0.000 0.898 14 D N 0.902 121.199 120.400 -0.173 0.000 2.116 14 D HA -0.195 4.444 4.640 -0.000 0.000 0.193 14 D C 1.409 177.618 176.300 -0.152 0.000 0.998 14 D CA 1.598 55.499 54.000 -0.166 0.000 0.836 14 D CB -0.470 40.267 40.800 -0.105 0.000 0.951 14 D HN 0.581 nan 8.370 nan 0.000 0.449 15 D N 0.784 121.112 120.400 -0.120 0.000 2.144 15 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 15 D C 1.580 177.802 176.300 -0.130 0.000 0.984 15 D CA 1.007 54.945 54.000 -0.104 0.000 0.834 15 D CB -0.228 40.525 40.800 -0.079 0.000 0.955 15 D HN 0.046 nan 8.370 nan 0.000 0.465 16 K N 0.911 121.219 120.400 -0.153 0.000 2.097 16 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 16 K C 2.316 178.787 176.600 -0.216 0.000 1.050 16 K CA 1.140 57.322 56.287 -0.176 0.000 0.938 16 K CB -0.720 31.693 32.500 -0.146 0.000 0.718 16 K HN 0.283 nan 8.250 nan 0.000 0.442 17 A N 1.813 124.457 122.820 -0.295 0.000 1.883 17 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 17 A C 2.190 179.686 177.584 -0.148 0.000 1.186 17 A CA 1.404 53.216 52.037 -0.376 0.000 0.624 17 A CB -0.359 18.250 19.000 -0.651 0.000 0.822 17 A HN 0.233 nan 8.150 nan 0.000 0.444 18 Q N 0.063 119.785 119.800 -0.129 0.000 2.096 18 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 18 Q C 1.891 177.848 176.000 -0.072 0.000 0.982 18 Q CA 1.687 57.447 55.803 -0.071 0.000 0.850 18 Q CB -0.621 28.078 28.738 -0.066 0.000 0.901 18 Q HN 0.688 nan 8.270 nan 0.000 0.422 19 N N 0.843 119.472 118.700 -0.119 0.000 2.069 19 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 19 N C 1.682 177.091 175.510 -0.168 0.000 1.031 19 N CA 1.607 54.563 53.050 -0.157 0.000 0.852 19 N CB -0.495 37.849 38.487 -0.238 0.000 1.018 19 N HN 0.276 nan 8.380 nan 0.000 0.423 20 A N 1.243 123.955 122.820 -0.180 0.000 1.877 20 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 20 A C 2.387 179.995 177.584 0.039 0.000 1.186 20 A CA 1.044 53.051 52.037 -0.050 0.000 0.620 20 A CB -0.863 18.173 19.000 0.060 0.000 0.822 20 A HN 0.234 nan 8.150 nan 0.000 0.443 21 L N -0.752 120.497 121.223 0.044 0.000 2.042 21 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 21 L C 2.908 179.794 176.870 0.026 0.000 1.076 21 L CA 1.537 56.407 54.840 0.050 0.000 0.749 21 L CB -0.489 41.606 42.059 0.061 0.000 0.893 21 L HN 0.493 nan 8.230 nan 0.000 0.432 22 S N -0.370 115.334 115.700 0.007 0.000 2.382 22 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 22 S C 1.832 176.441 174.600 0.016 0.000 1.027 22 S CA 1.404 59.607 58.200 0.005 0.000 0.991 22 S CB -0.083 63.112 63.200 -0.009 0.000 0.823 22 S HN 0.442 nan 8.310 nan 0.000 0.469 23 E N 0.232 120.448 120.200 0.027 0.000 2.106 23 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 23 E C 2.012 178.638 176.600 0.043 0.000 0.984 23 E CA 1.189 57.620 56.400 0.051 0.000 0.806 23 E CB -0.193 29.572 29.700 0.107 0.000 0.750 23 E HN 0.558 nan 8.360 nan 0.000 0.458 24 I N 1.312 121.906 120.570 0.041 0.000 2.252 24 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 24 I C 2.170 178.296 176.117 0.014 0.000 1.102 24 I CA 1.201 62.515 61.300 0.024 0.000 1.385 24 I CB -0.188 37.821 38.000 0.014 0.000 1.064 24 I HN 0.077 nan 8.210 nan 0.000 0.414 25 E N 0.741 120.950 120.200 0.015 0.000 2.085 25 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 25 E C 1.676 178.282 176.600 0.009 0.000 0.994 25 E CA 1.461 57.868 56.400 0.012 0.000 0.801 25 E CB -0.094 29.615 29.700 0.015 0.000 0.743 25 E HN 0.450 nan 8.360 nan 0.000 0.453 26 D N 0.249 120.656 120.400 0.012 0.000 2.178 26 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 26 D C 1.831 178.135 176.300 0.006 0.000 0.974 26 D CA 1.169 55.174 54.000 0.009 0.000 0.841 26 D CB -0.217 40.591 40.800 0.013 0.000 0.953 26 D HN 0.177 nan 8.370 nan 0.000 0.478 27 A N 0.695 123.521 122.820 0.010 0.000 1.873 27 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 27 A C 2.354 179.940 177.584 0.004 0.000 1.186 27 A CA 0.809 52.851 52.037 0.008 0.000 0.616 27 A CB -0.685 18.323 19.000 0.015 0.000 0.823 27 A HN 0.174 nan 8.150 nan 0.000 0.442 28 I N -0.718 119.854 120.570 0.004 0.000 2.163 28 I HA -0.234 3.935 4.170 -0.000 0.000 0.243 28 I C 2.822 178.928 176.117 -0.018 0.000 1.085 28 I CA 1.593 62.893 61.300 -0.001 0.000 1.347 28 I CB -0.286 37.712 38.000 -0.003 0.000 1.044 28 I HN 0.385 nan 8.210 nan 0.000 0.408 29 S N 0.645 116.334 115.700 -0.017 0.000 2.382 29 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 29 S C 1.987 176.567 174.600 -0.033 0.000 1.027 29 S CA 1.734 59.917 58.200 -0.028 0.000 0.991 29 S CB -0.470 62.720 63.200 -0.017 0.000 0.823 29 S HN 0.465 nan 8.310 nan 0.000 0.469 30 N N 0.427 119.114 118.700 -0.022 0.000 2.142 30 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 30 N C 1.679 177.171 175.510 -0.030 0.000 1.023 30 N CA 1.705 54.742 53.050 -0.023 0.000 0.852 30 N CB -0.089 38.389 38.487 -0.014 0.000 0.998 30 N HN 0.341 nan 8.380 nan 0.000 0.424 31 V N 1.416 121.313 119.914 -0.028 0.000 2.379 31 V HA -0.053 4.066 4.120 -0.000 0.000 0.243 31 V C 2.293 178.357 176.094 -0.049 0.000 1.035 31 V CA 0.904 63.184 62.300 -0.034 0.000 1.035 31 V CB -0.219 31.590 31.823 -0.024 0.000 0.673 31 V HN 0.258 nan 8.190 nan 0.000 0.457 32 L N 0.214 121.405 121.223 -0.052 0.000 2.446 32 L HA 0.301 4.641 4.340 -0.000 0.000 0.219 32 L C 1.890 178.703 176.870 -0.096 0.000 1.116 32 L CA 0.942 55.737 54.840 -0.074 0.000 0.844 32 L CB -0.558 41.457 42.059 -0.073 0.000 0.970 32 L HN 0.573 nan 8.230 nan 0.000 0.457 33 G N 0.355 109.104 108.800 -0.085 0.000 2.162 33 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 33 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 33 G C 0.241 175.060 174.900 -0.135 0.000 0.976 33 G CA -0.010 45.031 45.100 -0.098 0.000 0.655 33 G HN 0.224 nan 8.290 nan 0.000 0.533 34 K N 1.193 121.505 120.400 -0.145 0.000 2.322 34 K HA 0.351 4.671 4.320 -0.000 0.000 0.283 34 K C -2.295 174.235 176.600 -0.117 0.000 1.042 34 K CA -1.671 54.495 56.287 -0.201 0.000 0.958 34 K CB 0.906 33.300 32.500 -0.178 0.000 0.984 34 K HN 0.133 nan 8.250 nan 0.000 0.473 35 P HA -0.004 nan 4.420 nan 0.000 0.269 35 P C 1.061 178.401 177.300 0.067 0.000 1.215 35 P CA -0.281 62.827 63.100 0.012 0.000 0.780 35 P CB 0.530 32.287 31.700 0.094 0.000 0.898 36 V N 1.991 121.934 119.914 0.048 0.000 2.469 36 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 36 V C 2.347 178.477 176.094 0.059 0.000 1.064 36 V CA 2.529 64.856 62.300 0.045 0.000 1.066 36 V CB -1.673 30.166 31.823 0.028 0.000 0.667 36 V HN 0.689 nan 8.190 nan 0.000 0.461 37 A N -1.240 121.625 122.820 0.074 0.000 2.032 37 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 37 A C 1.949 179.486 177.584 -0.078 0.000 1.165 37 A CA 1.966 54.011 52.037 0.014 0.000 0.645 37 A CB -0.686 18.323 19.000 0.014 0.000 0.807 37 A HN 0.662 nan 8.150 nan 0.000 0.453 38 Y N -1.107 119.128 120.300 -0.107 0.000 2.457 38 Y HA 0.364 4.914 4.550 -0.001 0.000 0.263 38 Y C 0.352 176.198 175.900 -0.089 0.000 1.164 38 Y CA -0.328 57.685 58.100 -0.146 0.000 1.274 38 Y CB 0.275 38.613 38.460 -0.204 0.000 1.097 38 Y HN 0.108 nan 8.280 nan 0.000 0.523 39 I N 1.557 122.173 120.570 0.076 0.000 2.331 39 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 39 I C -0.111 176.038 176.117 0.052 0.000 0.998 39 I CA -0.493 60.837 61.300 0.050 0.000 1.267 39 I CB 1.064 39.084 38.000 0.033 0.000 1.386 39 I HN 0.028 nan 8.210 nan 0.000 0.476 40 M N 6.867 126.505 119.600 0.064 0.000 2.363 40 M HA 0.522 5.001 4.480 -0.000 0.000 0.343 40 M C -0.610 175.720 176.300 0.051 0.000 1.165 40 M CA 0.046 55.389 55.300 0.071 0.000 1.046 40 M CB 1.528 34.192 32.600 0.107 0.000 1.648 40 M HN 0.710 nan 8.290 nan 0.000 0.452 41 S N 3.786 119.514 115.700 0.048 0.000 2.588 41 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 41 S C -1.360 173.272 174.600 0.053 0.000 1.130 41 S CA -0.893 57.330 58.200 0.038 0.000 0.855 41 S CB 2.194 65.412 63.200 0.031 0.000 1.116 41 S HN 0.829 nan 8.310 nan 0.000 0.472 42 N N -0.416 118.317 118.700 0.054 0.000 2.405 42 N HA 0.404 5.144 4.740 -0.000 0.000 0.274 42 N C -2.444 173.132 175.510 0.109 0.000 1.170 42 N CA -0.493 52.608 53.050 0.085 0.000 0.848 42 N CB 1.703 40.234 38.487 0.073 0.000 1.629 42 N HN 0.787 nan 8.380 nan 0.000 0.481 43 Y N 1.584 121.899 120.300 0.026 0.000 2.402 43 Y HA 0.358 4.908 4.550 0.001 0.000 0.332 43 Y C -0.983 174.958 175.900 0.068 0.000 0.960 43 Y CA -0.653 57.470 58.100 0.038 0.000 1.228 43 Y CB 0.839 39.316 38.460 0.029 0.000 1.120 43 Y HN 0.438 nan 8.280 nan 0.000 0.491 44 D N 5.537 125.980 120.400 0.071 0.000 2.427 44 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 44 D C -1.366 175.023 176.300 0.149 0.000 1.076 44 D CA -0.312 53.767 54.000 0.130 0.000 0.849 44 D CB 0.246 41.084 40.800 0.064 0.000 1.052 44 D HN 0.508 nan 8.370 nan 0.000 0.515 45 Y N 3.817 124.213 120.300 0.159 0.000 2.480 45 Y HA 0.253 4.803 4.550 0.001 0.000 0.341 45 Y C -0.595 175.358 175.900 0.089 0.000 1.031 45 Y CA 0.098 58.288 58.100 0.151 0.000 1.295 45 Y CB 0.500 39.083 38.460 0.205 0.000 1.162 45 Y HN 0.227 nan 8.280 nan 0.000 0.523 46 Q N 7.212 126.751 119.800 -0.435 0.000 2.558 46 Q HA 0.107 4.447 4.340 -0.000 0.000 0.252 46 Q C 0.715 176.429 176.000 -0.478 0.000 1.015 46 Q CA -0.410 55.169 55.803 -0.374 0.000 0.720 46 Q CB 1.397 30.060 28.738 -0.126 0.000 1.215 46 Q HN 0.923 nan 8.270 nan 0.000 0.500 47 K N -0.010 119.979 120.400 -0.684 0.000 2.209 47 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 47 K C 0.571 177.077 176.600 -0.156 0.000 1.048 47 K CA 1.096 57.116 56.287 -0.445 0.000 0.940 47 K CB 0.345 32.677 32.500 -0.281 0.000 0.729 47 K HN 0.100 nan 8.250 nan 0.000 0.451 48 N N 1.007 119.629 118.700 -0.130 0.000 2.270 48 N HA 0.045 4.785 4.740 -0.000 0.000 0.198 48 N C -0.275 175.205 175.510 -0.051 0.000 1.117 48 N CA -0.206 52.804 53.050 -0.066 0.000 0.845 48 N CB 0.141 38.595 38.487 -0.055 0.000 0.980 48 N HN 0.139 nan 8.380 nan 0.000 0.486 49 L N 1.821 123.016 121.223 -0.046 0.000 2.540 49 L HA 0.023 4.363 4.340 -0.000 0.000 0.276 49 L C 0.139 177.002 176.870 -0.011 0.000 1.212 49 L CA 0.633 55.471 54.840 -0.003 0.000 0.893 49 L CB 0.150 42.250 42.059 0.068 0.000 1.138 49 L HN -0.017 nan 8.230 nan 0.000 0.491 50 R N 4.831 125.287 120.500 -0.073 0.000 2.803 50 R HA 0.654 4.994 4.340 -0.000 0.000 0.276 50 R C -1.524 174.617 176.300 -0.265 0.000 0.978 50 R CA -0.654 55.370 56.100 -0.127 0.000 0.939 50 R CB 2.074 32.310 30.300 -0.106 0.000 1.179 50 R HN 0.632 nan 8.270 nan 0.000 0.472 51 F N 0.052 119.692 119.950 -0.517 0.000 2.608 51 F HA 0.212 4.739 4.527 -0.000 0.000 0.309 51 F C 0.126 175.712 175.800 -0.358 0.000 1.103 51 F CA -0.424 57.177 58.000 -0.665 0.000 0.954 51 F CB 2.249 40.426 39.000 -1.371 0.000 1.267 51 F HN 0.609 nan 8.300 nan 0.000 0.444 52 S N 3.550 118.571 115.700 -1.132 0.000 3.581 52 S HA -0.158 4.312 4.470 -0.000 0.000 0.354 52 S C 0.885 175.255 174.600 -0.383 0.000 1.059 52 S CA 1.758 59.473 58.200 -0.809 0.000 1.060 52 S CB -1.749 60.946 63.200 -0.843 0.000 0.908 52 S HN 2.528 nan 8.310 nan 0.000 0.475 53 G N -0.946 107.679 108.800 -0.291 0.000 2.159 53 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 53 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 53 G C 0.125 174.948 174.900 -0.128 0.000 0.977 53 G CA 0.966 45.961 45.100 -0.175 0.000 0.652 53 G HN 2.261 nan 8.290 nan 0.000 0.531 54 S N -1.737 113.884 115.700 -0.131 0.000 2.651 54 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 54 S C 0.177 174.745 174.600 -0.054 0.000 1.148 54 S CA 0.099 58.254 58.200 -0.075 0.000 0.837 54 S CB 1.631 64.798 63.200 -0.054 0.000 1.138 54 S HN 0.302 nan 8.310 nan 0.000 0.478 55 N N 0.265 118.953 118.700 -0.020 0.000 2.314 55 N HA 0.042 4.782 4.740 -0.000 0.000 0.200 55 N C -0.466 175.070 175.510 0.043 0.000 1.135 55 N CA -0.172 52.881 53.050 0.006 0.000 0.835 55 N CB 0.078 38.568 38.487 0.005 0.000 0.989 55 N HN 0.549 nan 8.380 nan 0.000 0.478 56 E N 0.514 120.741 120.200 0.046 0.000 2.418 56 E HA 0.010 4.359 4.350 -0.000 0.000 0.261 56 E C 0.434 177.111 176.600 0.128 0.000 1.070 56 E CA -0.047 56.398 56.400 0.075 0.000 0.931 56 E CB 0.527 30.266 29.700 0.065 0.000 0.954 56 E HN 0.264 nan 8.360 nan 0.000 0.439 57 G N 1.647 110.523 108.800 0.127 0.000 2.138 57 G HA2 0.033 3.992 3.960 -0.000 0.000 0.244 57 G HA3 0.033 3.992 3.960 -0.000 0.000 0.244 57 G C -0.701 174.323 174.900 0.207 0.000 1.166 57 G CA 0.536 45.724 45.100 0.147 0.000 0.902 57 G HN 0.446 nan 8.290 nan 0.000 0.460 58 Y N 1.256 121.575 120.300 0.031 0.000 2.558 58 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 58 Y C -0.884 174.998 175.900 -0.030 0.000 1.125 58 Y CA -1.381 56.712 58.100 -0.012 0.000 1.039 58 Y CB 1.195 39.655 38.460 0.001 0.000 1.331 58 Y HN 0.662 nan 8.280 nan 0.000 0.456 59 C N 5.513 124.279 119.300 -0.890 0.000 2.498 59 C HA 0.664 5.124 4.460 -0.000 0.000 0.316 59 C C -1.233 173.188 174.990 -0.948 0.000 1.209 59 C CA -0.831 57.772 59.018 -0.691 0.000 1.518 59 C CB 0.514 28.021 27.740 -0.388 0.000 2.147 59 C HN 0.693 nan 8.230 nan 0.000 0.483 60 F N 3.075 122.659 119.950 -0.610 0.000 2.493 60 F HA 0.776 5.303 4.527 -0.000 0.000 0.329 60 F C -0.828 174.845 175.800 -0.210 0.000 1.126 60 F CA -0.617 57.191 58.000 -0.321 0.000 0.937 60 F CB 1.107 40.086 39.000 -0.034 0.000 1.146 60 F HN 0.361 nan 8.300 nan 0.000 0.442 61 V N 6.786 126.106 119.914 -0.991 0.000 2.495 61 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 61 V C -0.617 174.787 176.094 -1.149 0.000 1.031 61 V CA -0.856 60.939 62.300 -0.841 0.000 0.871 61 V CB 1.748 33.259 31.823 -0.520 0.000 0.988 61 V HN 0.764 nan 8.190 nan 0.000 0.432 62 R N 4.052 124.082 120.500 -0.784 0.000 2.310 62 R HA 0.664 5.004 4.340 -0.000 0.000 0.324 62 R C -1.565 174.543 176.300 -0.319 0.000 0.955 62 R CA -0.676 55.113 56.100 -0.517 0.000 0.830 62 R CB 1.326 31.502 30.300 -0.206 0.000 1.154 62 R HN 0.594 nan 8.270 nan 0.000 0.458 63 L N 4.134 125.151 121.223 -0.345 0.000 2.294 63 L HA 0.468 4.808 4.340 -0.000 0.000 0.283 63 L C -1.151 175.671 176.870 -0.079 0.000 1.015 63 L CA 0.162 54.877 54.840 -0.208 0.000 0.831 63 L CB 1.962 43.865 42.059 -0.260 0.000 1.217 63 L HN 0.620 nan 8.230 nan 0.000 0.420 64 T N 3.240 117.782 114.554 -0.020 0.000 2.824 64 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 64 T C -0.567 174.126 174.700 -0.012 0.000 0.995 64 T CA -0.461 61.654 62.100 0.026 0.000 1.009 64 T CB 1.327 70.248 68.868 0.088 0.000 0.955 64 T HN 0.611 nan 8.240 nan 0.000 0.452 65 S N 1.776 117.458 115.700 -0.029 0.000 2.541 65 S HA 0.552 5.021 4.470 -0.000 0.000 0.271 65 S C -0.827 173.694 174.600 -0.132 0.000 1.133 65 S CA -0.813 57.324 58.200 -0.104 0.000 0.876 65 S CB 0.738 63.899 63.200 -0.065 0.000 1.105 65 S HN 0.613 nan 8.310 nan 0.000 0.470 66 I N 4.375 124.807 120.570 -0.230 0.000 2.293 66 I HA 0.450 4.620 4.170 -0.000 0.000 0.299 66 I C 1.073 177.095 176.117 -0.158 0.000 1.153 66 I CA 0.456 61.638 61.300 -0.197 0.000 1.302 66 I CB -0.582 37.244 38.000 -0.290 0.000 1.460 66 I HN 0.974 nan 8.210 nan 0.000 0.552 67 G N 3.791 112.532 108.800 -0.097 0.000 2.796 67 G HA2 0.096 4.056 3.960 -0.000 0.000 0.571 67 G HA3 0.096 4.056 3.960 -0.000 0.000 0.571 67 G C 0.570 175.417 174.900 -0.088 0.000 1.370 67 G CA -0.305 44.744 45.100 -0.087 0.000 0.856 67 G HN 1.318 nan 8.290 nan 0.000 0.538 68 G N -1.793 106.958 108.800 -0.082 0.000 2.184 68 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.264 68 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.264 68 G C 0.439 175.293 174.900 -0.077 0.000 0.975 68 G CA 0.807 45.858 45.100 -0.083 0.000 0.642 68 G HN 1.660 nan 8.290 nan 0.000 0.536 69 I N 2.136 122.668 120.570 -0.062 0.000 2.291 69 I HA 0.410 4.579 4.170 -0.000 0.000 0.292 69 I C 0.288 176.347 176.117 -0.098 0.000 1.064 69 I CA -0.571 60.687 61.300 -0.069 0.000 1.269 69 I CB -0.290 37.708 38.000 -0.003 0.000 1.418 69 I HN 0.535 nan 8.210 nan 0.000 0.485 70 N N 4.194 122.801 118.700 -0.156 0.000 2.927 70 N HA 0.324 5.064 4.740 -0.000 0.000 0.248 70 N C 0.386 175.785 175.510 -0.186 0.000 1.443 70 N CA -1.006 51.961 53.050 -0.137 0.000 0.870 70 N CB 1.227 39.654 38.487 -0.101 0.000 1.444 70 N HN 0.238 nan 8.380 nan 0.000 0.519 71 R N -0.056 120.358 120.500 -0.143 0.000 2.096 71 R HA -0.172 4.167 4.340 -0.000 0.000 0.240 71 R C 1.568 177.771 176.300 -0.161 0.000 1.139 71 R CA 2.398 58.409 56.100 -0.148 0.000 0.952 71 R CB -0.565 29.678 30.300 -0.095 0.000 0.854 71 R HN 0.651 nan 8.270 nan 0.000 0.436 72 S N 0.052 115.676 115.700 -0.127 0.000 2.348 72 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 72 S C 1.602 176.120 174.600 -0.136 0.000 1.033 72 S CA 1.556 59.690 58.200 -0.111 0.000 1.010 72 S CB -0.277 62.874 63.200 -0.083 0.000 0.891 72 S HN 0.441 nan 8.310 nan 0.000 0.442 73 N N 2.246 120.852 118.700 -0.157 0.000 2.084 73 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 73 N C 1.478 176.826 175.510 -0.270 0.000 1.030 73 N CA 1.318 54.268 53.050 -0.167 0.000 0.849 73 N CB -0.966 37.434 38.487 -0.145 0.000 1.012 73 N HN 0.416 nan 8.380 nan 0.000 0.423 74 N N 0.202 118.612 118.700 -0.483 0.000 2.104 74 N HA -0.110 4.629 4.740 -0.000 0.000 0.190 74 N C 1.752 176.962 175.510 -0.500 0.000 1.024 74 N CA 0.886 53.334 53.050 -1.004 0.000 0.853 74 N CB -0.729 37.027 38.487 -1.218 0.000 1.008 74 N HN 0.149 nan 8.380 nan 0.000 0.424 75 S N -0.240 115.296 115.700 -0.274 0.000 2.368 75 S HA -0.086 4.383 4.470 -0.000 0.000 0.224 75 S C 2.120 176.682 174.600 -0.063 0.000 1.029 75 S CA 1.525 59.650 58.200 -0.124 0.000 0.988 75 S CB -0.465 62.678 63.200 -0.095 0.000 0.838 75 S HN 0.351 nan 8.310 nan 0.000 0.462 76 S N 0.529 116.185 115.700 -0.074 0.000 2.356 76 S HA 0.041 4.510 4.470 -0.000 0.000 0.223 76 S C 1.857 176.458 174.600 0.002 0.000 1.032 76 S CA 1.295 59.474 58.200 -0.035 0.000 1.005 76 S CB -0.529 62.645 63.200 -0.043 0.000 0.867 76 S HN 0.574 nan 8.310 nan 0.000 0.449 77 L N 1.008 122.244 121.223 0.021 0.000 2.093 77 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 77 L C 2.902 179.868 176.870 0.161 0.000 1.085 77 L CA 1.025 55.931 54.840 0.110 0.000 0.755 77 L CB -0.655 41.534 42.059 0.216 0.000 0.904 77 L HN 0.413 nan 8.230 nan 0.000 0.435 78 A N 0.118 123.067 122.820 0.215 0.000 1.883 78 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 78 A C 1.937 179.567 177.584 0.076 0.000 1.186 78 A CA 2.321 54.469 52.037 0.185 0.000 0.624 78 A CB -0.710 18.401 19.000 0.184 0.000 0.822 78 A HN 0.465 nan 8.150 nan 0.000 0.444 79 D N -0.820 119.609 120.400 0.049 0.000 2.078 79 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 79 D C 1.994 178.303 176.300 0.017 0.000 0.990 79 D CA 1.811 55.826 54.000 0.024 0.000 0.827 79 D CB -0.087 40.719 40.800 0.011 0.000 0.975 79 D HN 0.452 nan 8.370 nan 0.000 0.451 80 K N -0.228 120.184 120.400 0.019 0.000 2.026 80 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 80 K C 2.336 178.941 176.600 0.009 0.000 1.048 80 K CA 1.160 57.454 56.287 0.012 0.000 0.929 80 K CB -0.161 32.347 32.500 0.014 0.000 0.713 80 K HN 0.284 nan 8.250 nan 0.000 0.439 81 I N 0.800 121.377 120.570 0.012 0.000 2.252 81 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 81 I C 2.132 178.236 176.117 -0.022 0.000 1.102 81 I CA 1.204 62.499 61.300 -0.009 0.000 1.385 81 I CB -0.410 37.571 38.000 -0.032 0.000 1.064 81 I HN 0.192 nan 8.210 nan 0.000 0.414 82 T N 0.557 115.100 114.554 -0.018 0.000 2.746 82 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 82 T C 1.914 176.600 174.700 -0.023 0.000 1.039 82 T CA 1.299 63.384 62.100 -0.026 0.000 1.142 82 T CB -0.140 68.723 68.868 -0.009 0.000 0.866 82 T HN 0.282 nan 8.240 nan 0.000 0.444 83 K N 0.513 120.902 120.400 -0.018 0.000 2.057 83 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 83 K C 2.201 178.772 176.600 -0.049 0.000 1.049 83 K CA 1.075 57.344 56.287 -0.029 0.000 0.931 83 K CB -0.312 32.174 32.500 -0.024 0.000 0.714 83 K HN 0.299 nan 8.250 nan 0.000 0.440 84 I N 1.155 121.707 120.570 -0.030 0.000 2.208 84 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 84 I C 2.117 178.235 176.117 0.002 0.000 1.097 84 I CA 1.331 62.622 61.300 -0.014 0.000 1.363 84 I CB -0.261 37.772 38.000 0.056 0.000 1.051 84 I HN 0.131 nan 8.210 nan 0.000 0.413 85 L N 0.171 121.397 121.223 0.005 0.000 2.056 85 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 85 L C 2.844 179.718 176.870 0.005 0.000 1.078 85 L CA 1.693 56.541 54.840 0.014 0.000 0.749 85 L CB -0.728 41.310 42.059 -0.036 0.000 0.901 85 L HN 0.375 nan 8.230 nan 0.000 0.433 86 S N -0.167 115.520 115.700 -0.022 0.000 2.356 86 S HA -0.171 4.298 4.470 -0.000 0.000 0.223 86 S C 1.792 176.369 174.600 -0.039 0.000 1.032 86 S CA 1.342 59.529 58.200 -0.021 0.000 1.005 86 S CB -0.581 62.605 63.200 -0.022 0.000 0.867 86 S HN 0.376 nan 8.310 nan 0.000 0.449 87 N N 1.768 120.407 118.700 -0.102 0.000 2.043 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 87 N C 1.703 177.105 175.510 -0.180 0.000 1.037 87 N CA 1.886 54.814 53.050 -0.203 0.000 0.851 87 N CB -0.690 37.565 38.487 -0.385 0.000 1.027 87 N HN 0.585 nan 8.380 nan 0.000 0.422 88 H N -1.086 117.997 119.070 0.022 0.000 2.520 88 H HA 0.229 4.784 4.556 -0.002 0.000 0.279 88 H C 1.254 176.607 175.328 0.042 0.000 0.990 88 H CA 0.414 56.479 56.048 0.028 0.000 1.288 88 H CB 0.365 30.147 29.762 0.033 0.000 1.446 88 H HN 0.081 nan 8.280 nan 0.000 0.538 89 L N -1.147 120.169 121.223 0.154 0.000 2.609 89 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 89 L C 1.654 178.575 176.870 0.085 0.000 1.087 89 L CA 0.900 55.820 54.840 0.133 0.000 0.874 89 L CB 0.356 42.502 42.059 0.145 0.000 1.114 89 L HN 0.375 nan 8.230 nan 0.000 0.488 90 G N -0.067 108.767 108.800 0.056 0.000 2.162 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 90 G C 0.447 175.370 174.900 0.038 0.000 0.976 90 G CA 0.347 45.471 45.100 0.040 0.000 0.655 90 G HN 0.185 nan 8.290 nan 0.000 0.533 91 V N 0.607 120.541 119.914 0.034 0.000 2.740 91 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 91 V C 1.017 177.123 176.094 0.021 0.000 1.054 91 V CA 0.022 62.339 62.300 0.027 0.000 1.106 91 V CB 0.622 32.442 31.823 -0.005 0.000 0.957 91 V HN 0.360 nan 8.190 nan 0.000 0.486 92 K N 7.350 127.772 120.400 0.037 0.000 2.350 92 K HA 0.215 4.534 4.320 -0.000 0.000 0.279 92 K C -1.763 174.854 176.600 0.028 0.000 1.027 92 K CA -1.083 55.227 56.287 0.038 0.000 0.969 92 K CB 0.494 33.029 32.500 0.058 0.000 0.954 92 K HN 0.472 nan 8.250 nan 0.000 0.474 93 P HA -0.245 nan 4.420 nan 0.000 0.216 93 P C 0.723 178.048 177.300 0.043 0.000 1.150 93 P CA 1.387 64.499 63.100 0.021 0.000 0.843 93 P CB 0.075 31.790 31.700 0.025 0.000 0.787 94 R N -0.219 120.324 120.500 0.071 0.000 2.328 94 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 94 R C 1.075 177.468 176.300 0.156 0.000 1.056 94 R CA 0.874 57.045 56.100 0.118 0.000 1.016 94 R CB -0.451 29.923 30.300 0.123 0.000 0.872 94 R HN 0.135 nan 8.270 nan 0.000 0.471 95 R N 1.074 121.637 120.500 0.106 0.000 2.767 95 R HA 0.282 4.622 4.340 -0.000 0.000 0.377 95 R C -1.185 175.026 176.300 -0.148 0.000 1.151 95 R CA -0.245 55.931 56.100 0.127 0.000 1.046 95 R CB 1.665 32.127 30.300 0.270 0.000 1.404 95 R HN -0.037 nan 8.270 nan 0.000 0.580 96 V N 1.650 121.457 119.914 -0.178 0.000 2.443 96 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 96 V C -0.896 175.154 176.094 -0.075 0.000 1.021 96 V CA -0.893 61.252 62.300 -0.257 0.000 0.848 96 V CB 1.593 33.330 31.823 -0.144 0.000 0.998 96 V HN 0.158 nan 8.190 nan 0.000 0.424 97 Y N 4.827 124.948 120.300 -0.298 0.000 2.360 97 Y HA 0.681 5.230 4.550 -0.001 0.000 0.337 97 Y C 0.075 175.859 175.900 -0.194 0.000 1.039 97 Y CA -1.735 56.310 58.100 -0.092 0.000 1.109 97 Y CB 1.874 40.435 38.460 0.168 0.000 1.201 97 Y HN 0.467 nan 8.280 nan 0.000 0.458 98 I N 3.146 123.659 120.570 -0.094 0.000 2.466 98 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 98 I C -0.486 175.386 176.117 -0.408 0.000 1.026 98 I CA -0.808 60.250 61.300 -0.403 0.000 1.078 98 I CB 2.225 39.967 38.000 -0.430 0.000 1.249 98 I HN 0.485 nan 8.210 nan 0.000 0.429 99 E N 6.195 126.083 120.200 -0.521 0.000 2.166 99 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 99 E C -1.664 174.646 176.600 -0.484 0.000 0.941 99 E CA -0.572 55.657 56.400 -0.285 0.000 0.784 99 E CB 1.231 30.928 29.700 -0.005 0.000 1.115 99 E HN 0.356 nan 8.360 nan 0.000 0.399 100 F N 3.452 123.370 119.950 -0.053 0.000 2.427 100 F HA 0.482 5.009 4.527 -0.001 0.000 0.346 100 F C 0.378 176.166 175.800 -0.020 0.000 1.120 100 F CA -0.809 57.163 58.000 -0.047 0.000 1.033 100 F CB 1.395 40.365 39.000 -0.049 0.000 1.126 100 F HN 0.208 nan 8.300 nan 0.000 0.462 101 R N 1.622 122.200 120.500 0.130 0.000 2.513 101 R HA 0.293 4.633 4.340 -0.000 0.000 0.301 101 R C -1.612 174.736 176.300 0.080 0.000 0.968 101 R CA -0.971 55.186 56.100 0.094 0.000 0.872 101 R CB 2.293 32.638 30.300 0.074 0.000 1.177 101 R HN 0.522 nan 8.270 nan 0.000 0.444 102 D N 1.150 121.589 120.400 0.066 0.000 2.210 102 D HA 0.253 4.892 4.640 -0.000 0.000 0.249 102 D C -1.048 175.285 176.300 0.055 0.000 1.062 102 D CA -0.175 53.850 54.000 0.041 0.000 0.891 102 D CB 1.306 42.121 40.800 0.026 0.000 1.186 102 D HN 0.417 nan 8.370 nan 0.000 0.432 103 C N 2.967 122.296 119.300 0.048 0.000 2.547 103 C HA 0.639 5.099 4.460 -0.000 0.000 0.313 103 C C -0.002 175.035 174.990 0.079 0.000 1.191 103 C CA -0.645 58.431 59.018 0.097 0.000 1.474 103 C CB 0.588 28.435 27.740 0.179 0.000 2.081 103 C HN 0.640 nan 8.230 nan 0.000 0.476 104 S N 3.628 119.388 115.700 0.101 0.000 2.562 104 S HA 0.387 4.857 4.470 -0.000 0.000 0.281 104 S C 1.283 175.972 174.600 0.148 0.000 1.333 104 S CA 0.424 58.681 58.200 0.095 0.000 1.052 104 S CB 1.069 64.322 63.200 0.089 0.000 0.884 104 S HN 1.397 nan 8.310 nan 0.000 0.506 105 A N 3.666 126.562 122.820 0.126 0.000 1.940 105 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 105 A C 2.128 179.873 177.584 0.267 0.000 1.176 105 A CA 1.954 54.117 52.037 0.209 0.000 0.631 105 A CB -1.001 18.092 19.000 0.155 0.000 0.814 105 A HN 0.976 nan 8.150 nan 0.000 0.446 106 Q N -0.527 119.380 119.800 0.178 0.000 2.364 106 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 106 Q C 0.282 176.369 176.000 0.145 0.000 0.970 106 Q CA 1.165 57.056 55.803 0.146 0.000 0.888 106 Q CB -0.039 28.758 28.738 0.098 0.000 0.951 106 Q HN 0.598 nan 8.270 nan 0.000 0.469 107 N N -0.358 118.450 118.700 0.181 0.000 2.279 107 N HA 0.144 4.883 4.740 -0.000 0.000 0.226 107 N C -1.540 174.114 175.510 0.240 0.000 1.126 107 N CA 0.170 53.319 53.050 0.165 0.000 0.846 107 N CB 0.486 39.059 38.487 0.143 0.000 1.050 107 N HN 0.109 nan 8.380 nan 0.000 0.502 108 F N 0.484 120.518 119.950 0.139 0.000 2.588 108 F HA 0.611 5.138 4.527 -0.001 0.000 0.314 108 F C -1.247 174.635 175.800 0.137 0.000 1.134 108 F CA -0.938 57.172 58.000 0.184 0.000 0.961 108 F CB 1.435 40.611 39.000 0.293 0.000 1.239 108 F HN -0.120 nan 8.300 nan 0.000 0.448 109 A N 4.640 127.435 122.820 -0.041 0.000 2.380 109 A HA 0.851 5.171 4.320 -0.000 0.000 0.315 109 A C -2.233 175.300 177.584 -0.084 0.000 1.101 109 A CA -0.553 51.418 52.037 -0.110 0.000 0.771 109 A CB 1.402 20.319 19.000 -0.138 0.000 1.287 109 A HN 0.737 nan 8.150 nan 0.000 0.436 110 F N 1.512 121.200 119.950 -0.437 0.000 2.574 110 F HA 0.529 5.056 4.527 -0.001 0.000 0.313 110 F C 0.672 176.323 175.800 -0.248 0.000 1.130 110 F CA 0.229 58.035 58.000 -0.324 0.000 0.936 110 F CB 2.058 40.760 39.000 -0.495 0.000 1.219 110 F HN 1.051 nan 8.300 nan 0.000 0.445 111 S N 4.040 119.206 115.700 -0.890 0.000 3.581 111 S HA -0.121 4.349 4.470 -0.000 0.000 0.354 111 S C 1.093 175.457 174.600 -0.393 0.000 1.059 111 S CA 1.814 59.558 58.200 -0.759 0.000 1.060 111 S CB -1.779 60.781 63.200 -1.067 0.000 0.908 111 S HN 2.715 nan 8.310 nan 0.000 0.475 112 G N -1.362 107.272 108.800 -0.278 0.000 2.159 112 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.256 112 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.256 112 G C -0.011 174.799 174.900 -0.149 0.000 0.977 112 G CA 0.440 45.433 45.100 -0.180 0.000 0.652 112 G HN 1.477 nan 8.290 nan 0.000 0.531 113 S N -0.270 115.325 115.700 -0.176 0.000 2.536 113 S HA 0.704 5.173 4.470 -0.000 0.000 0.287 113 S C 0.226 174.742 174.600 -0.140 0.000 1.101 113 S CA -0.850 57.276 58.200 -0.124 0.000 0.950 113 S CB 1.875 65.016 63.200 -0.099 0.000 1.056 113 S HN 0.465 nan 8.310 nan 0.000 0.481 114 L N 2.467 123.653 121.223 -0.062 0.000 2.461 114 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 114 L C -0.004 176.885 176.870 0.032 0.000 1.197 114 L CA 0.024 54.862 54.840 -0.004 0.000 0.836 114 L CB 0.041 42.134 42.059 0.057 0.000 1.105 114 L HN 0.609 nan 8.230 nan 0.000 0.477 115 F N 0.551 120.618 119.950 0.195 0.000 2.435 115 F HA 0.459 4.986 4.527 -0.001 0.000 0.316 115 F C 1.218 177.090 175.800 0.120 0.000 1.220 115 F CA 0.861 58.966 58.000 0.176 0.000 1.241 115 F CB 0.817 39.934 39.000 0.195 0.000 1.234 115 F HN 0.676 nan 8.300 nan 0.000 0.569 116 G N 0.572 109.584 108.800 0.352 0.000 2.728 116 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.294 116 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.294 116 G C -1.785 173.198 174.900 0.138 0.000 1.342 116 G CA -1.023 44.189 45.100 0.187 0.000 0.866 116 G HN 0.667 nan 8.290 nan 0.000 0.534 117 L N 0.352 121.631 121.223 0.093 0.000 2.386 117 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 117 L C 0.647 177.551 176.870 0.058 0.000 0.993 117 L CA -0.827 54.056 54.840 0.072 0.000 0.819 117 L CB 1.972 44.065 42.059 0.057 0.000 1.294 117 L HN 0.933 nan 8.230 nan 0.000 0.414 118 E N 0.000 120.231 120.200 0.052 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.425 56.400 0.042 0.000 0.976 118 E CB 0.000 29.723 29.700 0.039 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440