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 3gac_1_F DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGL 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 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 2 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 3 C N 0.267 119.581 119.300 0.023 0.000 2.396 3 C HA 0.678 5.139 4.460 0.002 0.000 0.321 3 C C 0.043 175.034 174.990 0.002 0.000 1.233 3 C CA -0.634 58.421 59.018 0.061 0.000 1.440 3 C CB 0.963 28.786 27.740 0.138 0.000 2.110 3 C HN 0.805 nan 8.230 nan 0.000 0.473 4 C N 4.021 123.313 119.300 -0.014 0.000 2.335 4 C HA 0.487 4.948 4.460 0.002 0.000 0.318 4 C C -0.094 174.855 174.990 -0.069 0.000 1.150 4 C CA -0.229 58.747 59.018 -0.069 0.000 1.466 4 C CB -0.933 26.765 27.740 -0.071 0.000 2.024 4 C HN 0.963 nan 8.230 nan 0.000 0.429 5 E N 4.233 124.372 120.200 -0.101 0.000 2.046 5 E HA 0.314 4.665 4.350 0.002 0.000 0.279 5 E C -0.627 175.877 176.600 -0.160 0.000 0.989 5 E CA -0.308 56.043 56.400 -0.082 0.000 0.798 5 E CB 1.187 30.867 29.700 -0.032 0.000 1.086 5 E HN 0.631 nan 8.360 nan 0.000 0.399 6 L N 5.097 126.232 121.223 -0.147 0.000 2.276 6 L HA 0.428 4.769 4.340 0.002 0.000 0.286 6 L C -1.144 175.612 176.870 -0.190 0.000 1.061 6 L CA -0.041 54.666 54.840 -0.221 0.000 0.807 6 L CB 0.478 42.379 42.059 -0.263 0.000 1.177 6 L HN 0.447 nan 8.230 nan 0.000 0.429 7 I N 4.855 125.342 120.570 -0.139 0.000 2.418 7 I HA 0.500 4.671 4.170 0.002 0.000 0.287 7 I C -0.190 175.872 176.117 -0.091 0.000 1.008 7 I CA -0.331 60.941 61.300 -0.046 0.000 1.104 7 I CB 1.912 39.996 38.000 0.140 0.000 1.264 7 I HN 0.640 nan 8.210 nan 0.000 0.438 8 T N 2.803 117.289 114.554 -0.113 0.000 2.889 8 T HA 0.256 4.607 4.350 0.002 0.000 0.315 8 T C -0.054 174.674 174.700 0.046 0.000 1.291 8 T CA -0.694 61.363 62.100 -0.072 0.000 1.028 8 T CB 1.208 69.959 68.868 -0.195 0.000 1.235 8 T HN 0.713 nan 8.240 nan 0.000 0.491 9 N N 2.879 121.640 118.700 0.102 0.000 2.270 9 N HA 0.201 4.942 4.740 0.002 0.000 0.198 9 N C 0.002 175.712 175.510 0.334 0.000 1.117 9 N CA -0.088 53.032 53.050 0.117 0.000 0.845 9 N CB -0.299 38.240 38.487 0.086 0.000 0.980 9 N HN 0.559 nan 8.380 nan 0.000 0.486 10 I N 0.451 121.215 120.570 0.324 0.000 2.342 10 I HA 0.127 4.298 4.170 0.002 0.000 0.291 10 I C 0.165 176.491 176.117 0.349 0.000 1.010 10 I CA -0.702 60.776 61.300 0.297 0.000 1.308 10 I CB 1.320 39.436 38.000 0.192 0.000 1.400 10 I HN 0.005 nan 8.210 nan 0.000 0.488 11 S N 8.014 123.795 115.700 0.135 0.000 2.438 11 S HA 0.683 5.155 4.470 0.002 0.000 0.293 11 S C -0.443 174.095 174.600 -0.103 0.000 1.141 11 S CA -0.600 57.476 58.200 -0.207 0.000 1.080 11 S CB 0.119 63.076 63.200 -0.405 0.000 0.978 11 S HN 0.489 nan 8.310 nan 0.000 0.479 12 I N 2.044 122.519 120.570 -0.157 0.000 2.934 12 I HA 0.715 4.886 4.170 0.002 0.000 0.306 12 I C -2.781 173.194 176.117 -0.237 0.000 1.110 12 I CA -2.975 58.229 61.300 -0.159 0.000 1.019 12 I CB 1.326 39.261 38.000 -0.107 0.000 1.227 12 I HN 0.330 nan 8.210 nan 0.000 0.434 13 P HA 0.163 nan 4.420 nan 0.000 0.270 13 P C -0.266 176.916 177.300 -0.196 0.000 1.223 13 P CA -0.087 62.919 63.100 -0.156 0.000 0.785 13 P CB 0.528 32.168 31.700 -0.099 0.000 0.923 14 D N 0.608 120.910 120.400 -0.162 0.000 2.123 14 D HA -0.175 4.466 4.640 0.002 0.000 0.196 14 D C 1.386 177.605 176.300 -0.135 0.000 0.992 14 D CA 1.437 55.342 54.000 -0.159 0.000 0.833 14 D CB -0.409 40.330 40.800 -0.102 0.000 0.954 14 D HN 0.560 nan 8.370 nan 0.000 0.455 15 D N 0.782 121.123 120.400 -0.099 0.000 2.144 15 D HA -0.171 4.470 4.640 0.002 0.000 0.199 15 D C 1.558 177.808 176.300 -0.082 0.000 0.984 15 D CA 0.953 54.908 54.000 -0.074 0.000 0.834 15 D CB -0.240 40.530 40.800 -0.050 0.000 0.955 15 D HN 0.068 nan 8.370 nan 0.000 0.465 16 K N 0.959 121.302 120.400 -0.095 0.000 2.103 16 K HA 0.099 4.420 4.320 0.002 0.000 0.204 16 K C 2.337 178.857 176.600 -0.134 0.000 1.052 16 K CA 1.097 57.335 56.287 -0.081 0.000 0.945 16 K CB -0.639 31.828 32.500 -0.055 0.000 0.722 16 K HN 0.267 nan 8.250 nan 0.000 0.443 17 A N 1.979 124.652 122.820 -0.244 0.000 1.883 17 A HA -0.206 4.115 4.320 0.002 0.000 0.217 17 A C 2.215 179.717 177.584 -0.136 0.000 1.186 17 A CA 1.390 53.225 52.037 -0.337 0.000 0.624 17 A CB -0.361 18.231 19.000 -0.680 0.000 0.822 17 A HN 0.227 nan 8.150 nan 0.000 0.444 18 Q N 0.093 119.823 119.800 -0.117 0.000 2.096 18 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 18 Q C 1.851 177.806 176.000 -0.074 0.000 0.982 18 Q CA 1.644 57.406 55.803 -0.068 0.000 0.850 18 Q CB -0.587 28.117 28.738 -0.057 0.000 0.901 18 Q HN 0.691 nan 8.270 nan 0.000 0.422 19 N N 0.731 119.372 118.700 -0.099 0.000 2.084 19 N HA -0.108 4.633 4.740 0.002 0.000 0.190 19 N C 1.680 177.042 175.510 -0.246 0.000 1.030 19 N CA 1.470 54.441 53.050 -0.131 0.000 0.849 19 N CB -0.419 38.007 38.487 -0.102 0.000 1.012 19 N HN 0.256 nan 8.380 nan 0.000 0.423 20 A N 1.256 123.895 122.820 -0.303 0.000 1.902 20 A HA -0.054 4.267 4.320 0.002 0.000 0.217 20 A C 2.379 179.873 177.584 -0.151 0.000 1.181 20 A CA 0.969 52.787 52.037 -0.365 0.000 0.623 20 A CB -0.778 18.126 19.000 -0.159 0.000 0.818 20 A HN 0.218 nan 8.150 nan 0.000 0.443 21 L N -0.810 120.378 121.223 -0.058 0.000 2.083 21 L HA -0.150 4.191 4.340 0.002 0.000 0.209 21 L C 2.902 179.750 176.870 -0.036 0.000 1.083 21 L CA 1.431 56.260 54.840 -0.018 0.000 0.752 21 L CB -0.454 41.618 42.059 0.023 0.000 0.899 21 L HN 0.496 nan 8.230 nan 0.000 0.433 22 S N -0.475 115.194 115.700 -0.052 0.000 2.368 22 S HA -0.178 4.293 4.470 0.002 0.000 0.225 22 S C 1.927 176.503 174.600 -0.040 0.000 1.030 22 S CA 1.240 59.417 58.200 -0.040 0.000 0.999 22 S CB -0.083 63.093 63.200 -0.040 0.000 0.844 22 S HN 0.374 nan 8.310 nan 0.000 0.459 23 E N 0.930 121.091 120.200 -0.065 0.000 2.072 23 E HA -0.059 4.292 4.350 0.002 0.000 0.191 23 E C 2.103 178.690 176.600 -0.022 0.000 0.985 23 E CA 0.975 57.352 56.400 -0.039 0.000 0.801 23 E CB -0.455 29.216 29.700 -0.048 0.000 0.750 23 E HN 0.599 nan 8.360 nan 0.000 0.452 24 I N 1.282 121.832 120.570 -0.034 0.000 2.226 24 I HA -0.275 3.896 4.170 0.002 0.000 0.245 24 I C 2.287 178.392 176.117 -0.019 0.000 1.100 24 I CA 1.238 62.523 61.300 -0.025 0.000 1.374 24 I CB -0.281 37.697 38.000 -0.037 0.000 1.057 24 I HN 0.082 nan 8.210 nan 0.000 0.413 25 E N 0.762 120.951 120.200 -0.018 0.000 2.085 25 E HA -0.254 4.097 4.350 0.002 0.000 0.194 25 E C 1.728 178.323 176.600 -0.008 0.000 0.994 25 E CA 1.570 57.964 56.400 -0.011 0.000 0.801 25 E CB -0.109 29.587 29.700 -0.006 0.000 0.743 25 E HN 0.473 nan 8.360 nan 0.000 0.453 26 D N 0.239 120.635 120.400 -0.008 0.000 2.144 26 D HA -0.118 4.523 4.640 0.002 0.000 0.200 26 D C 1.863 178.160 176.300 -0.004 0.000 0.978 26 D CA 1.238 55.235 54.000 -0.005 0.000 0.833 26 D CB -0.281 40.518 40.800 -0.002 0.000 0.961 26 D HN 0.182 nan 8.370 nan 0.000 0.470 27 A N 0.758 123.577 122.820 -0.002 0.000 1.877 27 A HA -0.129 4.192 4.320 0.002 0.000 0.216 27 A C 2.372 179.956 177.584 -0.000 0.000 1.186 27 A CA 0.873 52.912 52.037 0.002 0.000 0.620 27 A CB -0.732 18.273 19.000 0.009 0.000 0.822 27 A HN 0.175 nan 8.150 nan 0.000 0.443 28 I N -0.719 119.850 120.570 -0.002 0.000 2.163 28 I HA -0.240 3.931 4.170 0.002 0.000 0.243 28 I C 2.840 178.946 176.117 -0.019 0.000 1.085 28 I CA 1.616 62.913 61.300 -0.005 0.000 1.347 28 I CB -0.257 37.737 38.000 -0.010 0.000 1.044 28 I HN 0.396 nan 8.210 nan 0.000 0.408 29 S N 0.622 116.310 115.700 -0.020 0.000 2.382 29 S HA -0.225 4.246 4.470 0.002 0.000 0.228 29 S C 1.989 176.569 174.600 -0.032 0.000 1.027 29 S CA 1.794 59.977 58.200 -0.029 0.000 0.991 29 S CB -0.480 62.708 63.200 -0.019 0.000 0.823 29 S HN 0.474 nan 8.310 nan 0.000 0.469 30 N N 0.445 119.132 118.700 -0.023 0.000 2.106 30 N HA -0.090 4.651 4.740 0.002 0.000 0.188 30 N C 1.715 177.207 175.510 -0.029 0.000 1.029 30 N CA 1.785 54.821 53.050 -0.023 0.000 0.848 30 N CB -0.144 38.335 38.487 -0.014 0.000 1.007 30 N HN 0.348 nan 8.380 nan 0.000 0.423 31 V N 1.497 121.395 119.914 -0.025 0.000 2.346 31 V HA -0.079 4.042 4.120 0.002 0.000 0.244 31 V C 2.303 178.370 176.094 -0.045 0.000 1.037 31 V CA 0.995 63.277 62.300 -0.030 0.000 1.029 31 V CB -0.259 31.553 31.823 -0.018 0.000 0.663 31 V HN 0.272 nan 8.190 nan 0.000 0.454 32 L N 0.140 121.334 121.223 -0.048 0.000 2.509 32 L HA 0.314 4.655 4.340 0.002 0.000 0.222 32 L C 1.857 178.672 176.870 -0.092 0.000 1.123 32 L CA 0.907 55.706 54.840 -0.069 0.000 0.856 32 L CB -0.458 41.561 42.059 -0.067 0.000 0.985 32 L HN 0.568 nan 8.230 nan 0.000 0.456 33 G N 0.362 109.113 108.800 -0.082 0.000 2.162 33 G HA2 -0.248 3.713 3.960 0.002 0.000 0.260 33 G HA3 -0.248 3.713 3.960 0.002 0.000 0.260 33 G C 0.233 175.056 174.900 -0.129 0.000 0.976 33 G CA -0.067 44.976 45.100 -0.095 0.000 0.655 33 G HN 0.231 nan 8.290 nan 0.000 0.533 34 K N 1.206 121.526 120.400 -0.134 0.000 2.297 34 K HA 0.357 4.678 4.320 0.002 0.000 0.286 34 K C -2.357 174.182 176.600 -0.101 0.000 1.053 34 K CA -1.672 54.506 56.287 -0.181 0.000 0.940 34 K CB 1.142 33.545 32.500 -0.162 0.000 1.019 34 K HN 0.109 nan 8.250 nan 0.000 0.475 35 P HA -0.030 nan 4.420 nan 0.000 0.267 35 P C 1.074 178.419 177.300 0.076 0.000 1.200 35 P CA -0.213 62.902 63.100 0.025 0.000 0.772 35 P CB 0.533 32.300 31.700 0.111 0.000 0.855 36 V N 2.237 122.180 119.914 0.048 0.000 2.568 36 V HA -0.298 3.823 4.120 0.002 0.000 0.253 36 V C 2.298 178.422 176.094 0.050 0.000 1.072 36 V CA 2.532 64.856 62.300 0.040 0.000 1.084 36 V CB -1.616 30.220 31.823 0.021 0.000 0.676 36 V HN 0.693 nan 8.190 nan 0.000 0.469 37 A N -1.416 121.443 122.820 0.064 0.000 2.076 37 A HA -0.218 4.103 4.320 0.002 0.000 0.220 37 A C 1.912 179.416 177.584 -0.133 0.000 1.160 37 A CA 1.693 53.722 52.037 -0.014 0.000 0.653 37 A CB -0.620 18.367 19.000 -0.022 0.000 0.801 37 A HN 0.655 nan 8.150 nan 0.000 0.455 38 Y N -1.033 119.202 120.300 -0.109 0.000 2.457 38 Y HA 0.369 4.920 4.550 0.002 0.000 0.263 38 Y C 0.310 176.163 175.900 -0.078 0.000 1.164 38 Y CA -0.321 57.695 58.100 -0.139 0.000 1.274 38 Y CB 0.296 38.635 38.460 -0.201 0.000 1.097 38 Y HN 0.100 nan 8.280 nan 0.000 0.523 39 I N 1.715 122.330 120.570 0.075 0.000 2.315 39 I HA 0.143 4.314 4.170 0.002 0.000 0.291 39 I C -0.079 176.067 176.117 0.049 0.000 1.006 39 I CA -0.465 60.864 61.300 0.049 0.000 1.265 39 I CB 0.932 38.949 38.000 0.028 0.000 1.387 39 I HN 0.040 nan 8.210 nan 0.000 0.475 40 M N 7.046 126.685 119.600 0.065 0.000 2.318 40 M HA 0.508 4.989 4.480 0.002 0.000 0.347 40 M C -0.526 175.800 176.300 0.043 0.000 1.175 40 M CA 0.152 55.493 55.300 0.068 0.000 1.075 40 M CB 1.450 34.114 32.600 0.106 0.000 1.614 40 M HN 0.696 nan 8.290 nan 0.000 0.456 41 S N 3.783 119.506 115.700 0.037 0.000 2.588 41 S HA 0.774 5.245 4.470 0.002 0.000 0.275 41 S C -1.344 173.279 174.600 0.038 0.000 1.130 41 S CA -0.914 57.300 58.200 0.023 0.000 0.855 41 S CB 2.141 65.348 63.200 0.011 0.000 1.116 41 S HN 0.831 nan 8.310 nan 0.000 0.472 42 N N -0.403 118.319 118.700 0.036 0.000 2.405 42 N HA 0.401 5.142 4.740 0.002 0.000 0.274 42 N C -2.439 173.125 175.510 0.091 0.000 1.170 42 N CA -0.493 52.598 53.050 0.069 0.000 0.848 42 N CB 1.720 40.244 38.487 0.060 0.000 1.629 42 N HN 0.787 nan 8.380 nan 0.000 0.481 43 Y N 1.602 121.910 120.300 0.013 0.000 2.478 43 Y HA 0.334 4.886 4.550 0.002 0.000 0.329 43 Y C -0.904 175.032 175.900 0.059 0.000 0.967 43 Y CA -0.679 57.436 58.100 0.026 0.000 1.255 43 Y CB 0.763 39.234 38.460 0.018 0.000 1.103 43 Y HN 0.438 nan 8.280 nan 0.000 0.497 44 D N 5.401 125.852 120.400 0.085 0.000 2.412 44 D HA 0.044 4.685 4.640 0.002 0.000 0.224 44 D C -1.303 175.086 176.300 0.149 0.000 1.093 44 D CA -0.273 53.805 54.000 0.130 0.000 0.850 44 D CB 0.205 41.042 40.800 0.062 0.000 1.046 44 D HN 0.504 nan 8.370 nan 0.000 0.507 45 Y N 3.928 124.327 120.300 0.164 0.000 2.531 45 Y HA 0.244 4.795 4.550 0.002 0.000 0.347 45 Y C -0.605 175.350 175.900 0.092 0.000 1.024 45 Y CA 0.024 58.218 58.100 0.156 0.000 1.306 45 Y CB 0.469 39.057 38.460 0.212 0.000 1.149 45 Y HN 0.218 nan 8.280 nan 0.000 0.527 46 Q N 7.271 126.813 119.800 -0.430 0.000 2.523 46 Q HA 0.109 4.450 4.340 0.002 0.000 0.251 46 Q C 0.775 176.482 176.000 -0.488 0.000 1.033 46 Q CA -0.422 55.155 55.803 -0.377 0.000 0.746 46 Q CB 1.435 30.096 28.738 -0.129 0.000 1.189 46 Q HN 0.922 nan 8.270 nan 0.000 0.508 47 K N 0.256 120.251 120.400 -0.676 0.000 2.211 47 K HA -0.074 4.247 4.320 0.002 0.000 0.204 47 K C 0.522 177.032 176.600 -0.149 0.000 1.047 47 K CA 1.169 57.201 56.287 -0.426 0.000 0.935 47 K CB 0.320 32.676 32.500 -0.241 0.000 0.728 47 K HN 0.111 nan 8.250 nan 0.000 0.452 48 N N 1.015 119.640 118.700 -0.124 0.000 2.235 48 N HA 0.060 4.801 4.740 0.002 0.000 0.209 48 N C -0.422 175.061 175.510 -0.045 0.000 1.122 48 N CA -0.234 52.780 53.050 -0.061 0.000 0.845 48 N CB 0.226 38.683 38.487 -0.049 0.000 1.004 48 N HN 0.147 nan 8.380 nan 0.000 0.499 49 L N 1.629 122.828 121.223 -0.040 0.000 2.455 49 L HA 0.109 4.450 4.340 0.002 0.000 0.272 49 L C 0.071 176.942 176.870 0.002 0.000 1.174 49 L CA 0.427 55.270 54.840 0.005 0.000 0.869 49 L CB 0.230 42.331 42.059 0.071 0.000 1.130 49 L HN -0.027 nan 8.230 nan 0.000 0.474 50 R N 4.916 125.382 120.500 -0.056 0.000 2.750 50 R HA 0.635 4.976 4.340 0.002 0.000 0.281 50 R C -1.570 174.581 176.300 -0.249 0.000 0.972 50 R CA -0.631 55.401 56.100 -0.114 0.000 0.912 50 R CB 2.094 32.337 30.300 -0.096 0.000 1.187 50 R HN 0.641 nan 8.270 nan 0.000 0.464 51 F N 0.568 120.212 119.950 -0.510 0.000 2.608 51 F HA 0.159 4.687 4.527 0.001 0.000 0.309 51 F C -0.125 175.461 175.800 -0.358 0.000 1.103 51 F CA -0.185 57.416 58.000 -0.664 0.000 0.954 51 F CB 1.973 40.171 39.000 -1.335 0.000 1.267 51 F HN 0.769 nan 8.300 nan 0.000 0.444 52 S N 2.293 117.329 115.700 -1.107 0.000 3.533 52 S HA -0.134 4.337 4.470 0.002 0.000 0.347 52 S C 0.817 175.187 174.600 -0.384 0.000 1.101 52 S CA 1.364 59.079 58.200 -0.808 0.000 1.009 52 S CB -2.456 60.224 63.200 -0.867 0.000 0.916 52 S HN 2.749 nan 8.310 nan 0.000 0.496 53 G N -1.306 107.321 108.800 -0.289 0.000 2.143 53 G HA2 0.014 3.975 3.960 0.002 0.000 0.249 53 G HA3 0.014 3.975 3.960 0.002 0.000 0.249 53 G C 0.211 175.035 174.900 -0.127 0.000 0.981 53 G CA 0.739 45.735 45.100 -0.173 0.000 0.665 53 G HN 2.522 nan 8.290 nan 0.000 0.528 54 S N -1.704 113.918 115.700 -0.130 0.000 2.618 54 S HA 0.590 5.061 4.470 0.002 0.000 0.277 54 S C 0.220 174.791 174.600 -0.048 0.000 1.138 54 S CA 0.082 58.238 58.200 -0.073 0.000 0.844 54 S CB 1.646 64.814 63.200 -0.053 0.000 1.127 54 S HN 0.296 nan 8.310 nan 0.000 0.474 55 N N 0.343 119.033 118.700 -0.016 0.000 2.370 55 N HA 0.024 4.765 4.740 0.002 0.000 0.198 55 N C -0.446 175.093 175.510 0.048 0.000 1.156 55 N CA -0.139 52.917 53.050 0.011 0.000 0.839 55 N CB 0.055 38.548 38.487 0.010 0.000 0.989 55 N HN 0.548 nan 8.380 nan 0.000 0.468 56 E N 0.519 120.748 120.200 0.049 0.000 2.415 56 E HA 0.004 4.355 4.350 0.002 0.000 0.262 56 E C 0.411 177.089 176.600 0.131 0.000 1.038 56 E CA -0.051 56.396 56.400 0.078 0.000 0.921 56 E CB 0.544 30.285 29.700 0.068 0.000 0.950 56 E HN 0.269 nan 8.360 nan 0.000 0.438 57 G N 2.022 110.898 108.800 0.128 0.000 2.093 57 G HA2 0.002 3.963 3.960 0.002 0.000 0.250 57 G HA3 0.002 3.963 3.960 0.002 0.000 0.250 57 G C -0.655 174.367 174.900 0.204 0.000 1.056 57 G CA 0.578 45.766 45.100 0.147 0.000 0.916 57 G HN 0.451 nan 8.290 nan 0.000 0.421 58 Y N 1.402 121.721 120.300 0.031 0.000 2.581 58 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 58 Y C -0.868 175.012 175.900 -0.034 0.000 1.108 58 Y CA -1.416 56.675 58.100 -0.014 0.000 1.033 58 Y CB 1.360 39.819 38.460 -0.002 0.000 1.318 58 Y HN 0.633 nan 8.280 nan 0.000 0.459 59 C N 5.389 124.121 119.300 -0.945 0.000 2.441 59 C HA 0.625 5.086 4.460 0.002 0.000 0.318 59 C C -1.246 173.148 174.990 -0.993 0.000 1.222 59 C CA -0.838 57.733 59.018 -0.746 0.000 1.474 59 C CB 0.370 27.866 27.740 -0.406 0.000 2.125 59 C HN 0.689 nan 8.230 nan 0.000 0.479 60 F N 3.317 122.877 119.950 -0.651 0.000 2.467 60 F HA 0.781 5.308 4.527 0.002 0.000 0.336 60 F C -0.742 174.927 175.800 -0.217 0.000 1.123 60 F CA -0.618 57.185 58.000 -0.328 0.000 0.964 60 F CB 1.096 40.070 39.000 -0.043 0.000 1.136 60 F HN 0.359 nan 8.300 nan 0.000 0.447 61 V N 6.818 126.139 119.914 -0.988 0.000 2.448 61 V HA 0.512 4.633 4.120 0.002 0.000 0.295 61 V C -0.599 174.795 176.094 -1.168 0.000 1.025 61 V CA -0.874 60.914 62.300 -0.854 0.000 0.859 61 V CB 1.723 33.232 31.823 -0.522 0.000 0.988 61 V HN 0.755 nan 8.190 nan 0.000 0.431 62 R N 4.085 124.096 120.500 -0.815 0.000 2.310 62 R HA 0.644 4.986 4.340 0.002 0.000 0.324 62 R C -1.483 174.621 176.300 -0.328 0.000 0.955 62 R CA -0.670 55.116 56.100 -0.523 0.000 0.830 62 R CB 1.247 31.420 30.300 -0.212 0.000 1.154 62 R HN 0.598 nan 8.270 nan 0.000 0.458 63 L N 4.237 125.245 121.223 -0.359 0.000 2.276 63 L HA 0.458 4.799 4.340 0.002 0.000 0.286 63 L C -1.125 175.691 176.870 -0.090 0.000 1.024 63 L CA 0.195 54.898 54.840 -0.228 0.000 0.826 63 L CB 1.901 43.782 42.059 -0.297 0.000 1.211 63 L HN 0.618 nan 8.230 nan 0.000 0.422 64 T N 3.295 117.831 114.554 -0.030 0.000 2.794 64 T HA 0.643 4.994 4.350 0.002 0.000 0.280 64 T C -0.552 174.134 174.700 -0.024 0.000 0.987 64 T CA -0.470 61.640 62.100 0.016 0.000 0.993 64 T CB 1.318 70.233 68.868 0.079 0.000 0.939 64 T HN 0.610 nan 8.240 nan 0.000 0.449 65 S N 1.790 117.465 115.700 -0.041 0.000 2.541 65 S HA 0.558 5.029 4.470 0.002 0.000 0.271 65 S C -0.832 173.685 174.600 -0.138 0.000 1.133 65 S CA -0.806 57.327 58.200 -0.112 0.000 0.876 65 S CB 0.743 63.903 63.200 -0.066 0.000 1.105 65 S HN 0.612 nan 8.310 nan 0.000 0.470 66 I N 4.287 124.720 120.570 -0.229 0.000 2.243 66 I HA 0.466 4.637 4.170 0.002 0.000 0.297 66 I C 1.009 177.035 176.117 -0.152 0.000 1.161 66 I CA 0.478 61.664 61.300 -0.190 0.000 1.298 66 I CB -0.483 37.358 38.000 -0.265 0.000 1.475 66 I HN 0.958 nan 8.210 nan 0.000 0.561 67 G N 3.564 112.307 108.800 -0.095 0.000 2.795 67 G HA2 0.140 4.101 3.960 0.002 0.000 0.664 67 G HA3 0.140 4.101 3.960 0.002 0.000 0.664 67 G C 0.515 175.364 174.900 -0.085 0.000 1.381 67 G CA -0.344 44.706 45.100 -0.084 0.000 0.853 67 G HN 1.291 nan 8.290 nan 0.000 0.545 68 G N -1.689 107.064 108.800 -0.078 0.000 2.159 68 G HA2 -0.067 3.894 3.960 0.002 0.000 0.256 68 G HA3 -0.067 3.894 3.960 0.002 0.000 0.256 68 G C 0.401 175.257 174.900 -0.073 0.000 0.977 68 G CA 0.746 45.799 45.100 -0.078 0.000 0.652 68 G HN 1.651 nan 8.290 nan 0.000 0.531 69 I N 2.125 122.659 120.570 -0.060 0.000 2.291 69 I HA 0.417 4.588 4.170 0.002 0.000 0.292 69 I C 0.304 176.363 176.117 -0.096 0.000 1.064 69 I CA -0.622 60.638 61.300 -0.066 0.000 1.269 69 I CB -0.254 37.745 38.000 -0.002 0.000 1.418 69 I HN 0.545 nan 8.210 nan 0.000 0.485 70 N N 4.224 122.831 118.700 -0.155 0.000 3.046 70 N HA 0.323 5.064 4.740 0.002 0.000 0.243 70 N C 0.399 175.795 175.510 -0.190 0.000 1.452 70 N CA -0.980 51.987 53.050 -0.138 0.000 0.882 70 N CB 1.227 39.654 38.487 -0.100 0.000 1.425 70 N HN 0.229 nan 8.380 nan 0.000 0.517 71 R N -0.137 120.276 120.500 -0.145 0.000 2.096 71 R HA -0.170 4.171 4.340 0.002 0.000 0.240 71 R C 1.533 177.738 176.300 -0.158 0.000 1.139 71 R CA 2.340 58.351 56.100 -0.148 0.000 0.952 71 R CB -0.509 29.734 30.300 -0.095 0.000 0.854 71 R HN 0.663 nan 8.270 nan 0.000 0.436 72 S N 0.197 115.821 115.700 -0.126 0.000 2.348 72 S HA -0.116 4.355 4.470 0.002 0.000 0.221 72 S C 1.596 176.117 174.600 -0.133 0.000 1.033 72 S CA 1.547 59.682 58.200 -0.108 0.000 1.010 72 S CB -0.239 62.913 63.200 -0.081 0.000 0.891 72 S HN 0.433 nan 8.310 nan 0.000 0.442 73 N N 2.225 120.832 118.700 -0.155 0.000 2.120 73 N HA -0.023 4.718 4.740 0.002 0.000 0.188 73 N C 1.489 176.840 175.510 -0.265 0.000 1.024 73 N CA 1.299 54.252 53.050 -0.162 0.000 0.852 73 N CB -1.005 37.399 38.487 -0.138 0.000 1.003 73 N HN 0.423 nan 8.380 nan 0.000 0.424 74 N N 0.327 118.734 118.700 -0.489 0.000 2.069 74 N HA -0.113 4.628 4.740 0.002 0.000 0.191 74 N C 1.767 176.977 175.510 -0.500 0.000 1.031 74 N CA 0.902 53.335 53.050 -1.029 0.000 0.852 74 N CB -0.767 36.994 38.487 -1.210 0.000 1.018 74 N HN 0.141 nan 8.380 nan 0.000 0.423 75 S N -0.159 115.378 115.700 -0.271 0.000 2.356 75 S HA -0.115 4.356 4.470 0.002 0.000 0.223 75 S C 2.134 176.702 174.600 -0.054 0.000 1.032 75 S CA 1.643 59.774 58.200 -0.116 0.000 1.005 75 S CB -0.515 62.631 63.200 -0.090 0.000 0.867 75 S HN 0.367 nan 8.310 nan 0.000 0.449 76 S N 0.462 116.123 115.700 -0.065 0.000 2.356 76 S HA 0.029 4.500 4.470 0.002 0.000 0.223 76 S C 1.871 176.479 174.600 0.013 0.000 1.032 76 S CA 1.346 59.531 58.200 -0.026 0.000 1.005 76 S CB -0.538 62.640 63.200 -0.036 0.000 0.867 76 S HN 0.567 nan 8.310 nan 0.000 0.449 77 L N 0.973 122.218 121.223 0.036 0.000 2.093 77 L HA -0.019 4.322 4.340 0.002 0.000 0.208 77 L C 2.886 179.859 176.870 0.173 0.000 1.085 77 L CA 1.017 55.932 54.840 0.124 0.000 0.755 77 L CB -0.627 41.573 42.059 0.236 0.000 0.904 77 L HN 0.420 nan 8.230 nan 0.000 0.435 78 A N 0.081 123.038 122.820 0.227 0.000 1.883 78 A HA -0.315 4.006 4.320 0.002 0.000 0.217 78 A C 1.949 179.584 177.584 0.086 0.000 1.186 78 A CA 2.265 54.417 52.037 0.193 0.000 0.624 78 A CB -0.692 18.425 19.000 0.195 0.000 0.822 78 A HN 0.457 nan 8.150 nan 0.000 0.444 79 D N -0.712 119.724 120.400 0.059 0.000 2.084 79 D HA -0.157 4.484 4.640 0.002 0.000 0.194 79 D C 1.977 178.296 176.300 0.032 0.000 0.990 79 D CA 1.837 55.858 54.000 0.036 0.000 0.826 79 D CB -0.121 40.692 40.800 0.022 0.000 0.971 79 D HN 0.453 nan 8.370 nan 0.000 0.453 80 K N -0.294 120.126 120.400 0.033 0.000 2.026 80 K HA -0.082 4.239 4.320 0.002 0.000 0.208 80 K C 2.373 178.989 176.600 0.026 0.000 1.048 80 K CA 1.174 57.477 56.287 0.028 0.000 0.929 80 K CB -0.167 32.348 32.500 0.026 0.000 0.713 80 K HN 0.279 nan 8.250 nan 0.000 0.439 81 I N 0.813 121.397 120.570 0.023 0.000 2.252 81 I HA -0.242 3.929 4.170 0.002 0.000 0.245 81 I C 2.136 178.248 176.117 -0.008 0.000 1.102 81 I CA 1.190 62.488 61.300 -0.003 0.000 1.385 81 I CB -0.404 37.574 38.000 -0.036 0.000 1.064 81 I HN 0.187 nan 8.210 nan 0.000 0.414 82 T N 0.512 115.065 114.554 -0.002 0.000 2.746 82 T HA -0.233 4.118 4.350 0.002 0.000 0.267 82 T C 1.929 176.635 174.700 0.010 0.000 1.039 82 T CA 1.373 63.469 62.100 -0.006 0.000 1.142 82 T CB -0.186 68.686 68.868 0.008 0.000 0.866 82 T HN 0.306 nan 8.240 nan 0.000 0.444 83 K N 0.773 121.185 120.400 0.020 0.000 2.026 83 K HA -0.045 4.276 4.320 0.002 0.000 0.208 83 K C 2.252 178.877 176.600 0.041 0.000 1.048 83 K CA 1.220 57.521 56.287 0.024 0.000 0.929 83 K CB -0.320 32.193 32.500 0.023 0.000 0.713 83 K HN 0.298 nan 8.250 nan 0.000 0.439 84 I N 1.320 121.930 120.570 0.066 0.000 2.163 84 I HA -0.323 3.848 4.170 0.002 0.000 0.243 84 I C 2.244 178.464 176.117 0.172 0.000 1.085 84 I CA 1.181 62.572 61.300 0.151 0.000 1.347 84 I CB -0.201 37.868 38.000 0.115 0.000 1.044 84 I HN 0.182 nan 8.210 nan 0.000 0.408 85 L N -0.497 120.773 121.223 0.078 0.000 2.017 85 L HA -0.222 4.119 4.340 0.002 0.000 0.208 85 L C 2.733 179.637 176.870 0.056 0.000 1.073 85 L CA 1.428 56.302 54.840 0.057 0.000 0.745 85 L CB -0.650 41.396 42.059 -0.021 0.000 0.894 85 L HN 0.231 nan 8.230 nan 0.000 0.432 86 S N -0.106 115.612 115.700 0.030 0.000 2.368 86 S HA -0.239 4.232 4.470 0.002 0.000 0.225 86 S C 1.855 176.458 174.600 0.005 0.000 1.030 86 S CA 1.868 60.078 58.200 0.018 0.000 0.999 86 S CB -0.389 62.817 63.200 0.011 0.000 0.844 86 S HN 0.484 nan 8.310 nan 0.000 0.459 87 N N -0.634 118.056 118.700 -0.016 0.000 2.106 87 N HA -0.144 4.597 4.740 0.002 0.000 0.188 87 N C 1.647 177.053 175.510 -0.174 0.000 1.029 87 N CA 1.284 54.263 53.050 -0.119 0.000 0.848 87 N CB -0.231 38.140 38.487 -0.194 0.000 1.007 87 N HN 0.555 nan 8.380 nan 0.000 0.423 88 H N -0.638 118.444 119.070 0.021 0.000 2.465 88 H HA 0.078 4.634 4.556 0.002 0.000 0.289 88 H C 1.157 176.511 175.328 0.043 0.000 1.022 88 H CA 0.585 56.651 56.048 0.029 0.000 1.340 88 H CB 0.616 30.399 29.762 0.036 0.000 1.437 88 H HN 0.212 nan 8.280 nan 0.000 0.539 89 L N -0.984 120.332 121.223 0.155 0.000 2.638 89 L HA 0.245 4.586 4.340 0.002 0.000 0.232 89 L C 1.674 178.592 176.870 0.080 0.000 1.099 89 L CA 0.884 55.801 54.840 0.129 0.000 0.883 89 L CB 0.366 42.507 42.059 0.138 0.000 1.136 89 L HN 0.374 nan 8.230 nan 0.000 0.492 90 G N -0.042 108.789 108.800 0.053 0.000 2.148 90 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 90 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 90 G C 0.488 175.412 174.900 0.040 0.000 0.981 90 G CA 0.386 45.508 45.100 0.037 0.000 0.670 90 G HN 0.188 nan 8.290 nan 0.000 0.528 91 V N 0.495 120.432 119.914 0.039 0.000 2.763 91 V HA 0.395 4.516 4.120 0.002 0.000 0.306 91 V C 1.018 177.129 176.094 0.029 0.000 1.059 91 V CA 0.193 62.512 62.300 0.032 0.000 1.138 91 V CB 0.594 32.416 31.823 -0.002 0.000 0.940 91 V HN 0.378 nan 8.190 nan 0.000 0.489 92 K N 7.354 127.780 120.400 0.043 0.000 2.350 92 K HA 0.239 4.560 4.320 0.002 0.000 0.279 92 K C -1.781 174.842 176.600 0.038 0.000 1.027 92 K CA -1.129 55.185 56.287 0.045 0.000 0.969 92 K CB 0.525 33.064 32.500 0.064 0.000 0.954 92 K HN 0.455 nan 8.250 nan 0.000 0.474 93 P HA -0.250 nan 4.420 nan 0.000 0.216 93 P C 0.681 178.012 177.300 0.052 0.000 1.150 93 P CA 1.389 64.508 63.100 0.033 0.000 0.843 93 P CB 0.078 31.800 31.700 0.038 0.000 0.787 94 R N -0.244 120.304 120.500 0.079 0.000 2.328 94 R HA -0.002 4.339 4.340 0.002 0.000 0.207 94 R C 1.008 177.402 176.300 0.157 0.000 1.056 94 R CA 0.902 57.076 56.100 0.125 0.000 1.016 94 R CB -0.479 29.899 30.300 0.130 0.000 0.872 94 R HN 0.141 nan 8.270 nan 0.000 0.471 95 R N 1.001 121.562 120.500 0.102 0.000 2.816 95 R HA 0.285 4.626 4.340 0.002 0.000 0.382 95 R C -1.266 174.950 176.300 -0.141 0.000 1.140 95 R CA -0.251 55.916 56.100 0.112 0.000 1.050 95 R CB 1.752 32.213 30.300 0.270 0.000 1.396 95 R HN -0.038 nan 8.270 nan 0.000 0.583 96 V N 1.614 121.424 119.914 -0.173 0.000 2.443 96 V HA 0.327 4.448 4.120 0.002 0.000 0.293 96 V C -0.951 175.114 176.094 -0.048 0.000 1.021 96 V CA -0.910 61.246 62.300 -0.239 0.000 0.848 96 V CB 1.640 33.386 31.823 -0.128 0.000 0.998 96 V HN 0.161 nan 8.190 nan 0.000 0.424 97 Y N 4.774 124.919 120.300 -0.257 0.000 2.360 97 Y HA 0.691 5.242 4.550 0.002 0.000 0.337 97 Y C 0.078 175.884 175.900 -0.158 0.000 1.039 97 Y CA -1.762 56.301 58.100 -0.062 0.000 1.109 97 Y CB 1.913 40.484 38.460 0.185 0.000 1.201 97 Y HN 0.471 nan 8.280 nan 0.000 0.458 98 I N 3.113 123.649 120.570 -0.057 0.000 2.466 98 I HA 0.295 4.466 4.170 0.002 0.000 0.289 98 I C -0.478 175.433 176.117 -0.343 0.000 1.026 98 I CA -0.798 60.290 61.300 -0.353 0.000 1.078 98 I CB 2.219 39.985 38.000 -0.391 0.000 1.249 98 I HN 0.466 nan 8.210 nan 0.000 0.429 99 E N 6.202 126.126 120.200 -0.461 0.000 2.166 99 E HA 0.488 4.840 4.350 0.002 0.000 0.275 99 E C -1.664 174.694 176.600 -0.403 0.000 0.941 99 E CA -0.611 55.654 56.400 -0.224 0.000 0.784 99 E CB 1.269 30.996 29.700 0.044 0.000 1.115 99 E HN 0.356 nan 8.360 nan 0.000 0.399 100 F N 3.491 123.414 119.950 -0.045 0.000 2.436 100 F HA 0.476 5.004 4.527 0.001 0.000 0.340 100 F C 0.541 176.331 175.800 -0.017 0.000 1.113 100 F CA -0.826 57.148 58.000 -0.043 0.000 1.022 100 F CB 1.255 40.228 39.000 -0.046 0.000 1.128 100 F HN 0.167 nan 8.300 nan 0.000 0.466 101 R N 1.803 122.383 120.500 0.132 0.000 2.513 101 R HA 0.245 4.586 4.340 0.002 0.000 0.301 101 R C -1.471 174.876 176.300 0.077 0.000 0.968 101 R CA -0.862 55.294 56.100 0.093 0.000 0.872 101 R CB 2.091 32.434 30.300 0.072 0.000 1.177 101 R HN 0.549 nan 8.270 nan 0.000 0.444 102 D N 1.261 121.699 120.400 0.064 0.000 2.210 102 D HA 0.222 4.863 4.640 0.002 0.000 0.249 102 D C -0.888 175.441 176.300 0.049 0.000 1.062 102 D CA -0.149 53.874 54.000 0.038 0.000 0.891 102 D CB 1.259 42.074 40.800 0.025 0.000 1.186 102 D HN 0.372 nan 8.370 nan 0.000 0.432 103 C N 2.696 122.019 119.300 0.038 0.000 2.547 103 C HA 0.566 5.027 4.460 0.002 0.000 0.313 103 C C -0.067 174.964 174.990 0.069 0.000 1.191 103 C CA -0.499 58.569 59.018 0.083 0.000 1.474 103 C CB 0.618 28.448 27.740 0.150 0.000 2.081 103 C HN 0.622 nan 8.230 nan 0.000 0.476 104 S N 3.033 118.789 115.700 0.095 0.000 2.562 104 S HA 0.326 4.797 4.470 0.002 0.000 0.281 104 S C 1.177 175.864 174.600 0.144 0.000 1.333 104 S CA 0.269 58.523 58.200 0.090 0.000 1.052 104 S CB 1.382 64.633 63.200 0.085 0.000 0.884 104 S HN 1.059 nan 8.310 nan 0.000 0.506 105 A N 2.171 125.067 122.820 0.127 0.000 1.933 105 A HA -0.181 4.140 4.320 0.002 0.000 0.218 105 A C 2.046 179.788 177.584 0.264 0.000 1.175 105 A CA 1.643 53.806 52.037 0.211 0.000 0.628 105 A CB -0.634 18.459 19.000 0.155 0.000 0.814 105 A HN 0.884 nan 8.150 nan 0.000 0.444 106 Q N -0.395 119.509 119.800 0.174 0.000 2.291 106 Q HA -0.129 4.212 4.340 0.002 0.000 0.205 106 Q C 0.274 176.358 176.000 0.140 0.000 0.970 106 Q CA 1.267 57.154 55.803 0.141 0.000 0.876 106 Q CB -0.055 28.740 28.738 0.095 0.000 0.935 106 Q HN 0.574 nan 8.270 nan 0.000 0.455 107 N N -0.298 118.508 118.700 0.176 0.000 2.279 107 N HA 0.155 4.896 4.740 0.002 0.000 0.226 107 N C -1.577 174.078 175.510 0.242 0.000 1.126 107 N CA 0.167 53.315 53.050 0.163 0.000 0.846 107 N CB 0.438 39.011 38.487 0.143 0.000 1.050 107 N HN 0.122 nan 8.380 nan 0.000 0.502 108 F N 0.399 120.419 119.950 0.116 0.000 2.588 108 F HA 0.607 5.135 4.527 0.001 0.000 0.314 108 F C -1.266 174.571 175.800 0.062 0.000 1.134 108 F CA -0.960 57.127 58.000 0.146 0.000 0.961 108 F CB 1.383 40.546 39.000 0.271 0.000 1.239 108 F HN -0.119 nan 8.300 nan 0.000 0.448 109 A N 5.059 127.785 122.820 -0.157 0.000 2.380 109 A HA 0.842 5.163 4.320 0.002 0.000 0.315 109 A C -2.166 175.290 177.584 -0.214 0.000 1.101 109 A CA -0.616 51.296 52.037 -0.208 0.000 0.771 109 A CB 1.305 20.194 19.000 -0.185 0.000 1.287 109 A HN 0.804 nan 8.150 nan 0.000 0.436 110 F N 1.499 121.130 119.950 -0.531 0.000 2.581 110 F HA 0.498 5.026 4.527 0.002 0.000 0.311 110 F C 0.750 176.397 175.800 -0.255 0.000 1.113 110 F CA 0.432 58.207 58.000 -0.376 0.000 0.935 110 F CB 2.058 40.756 39.000 -0.503 0.000 1.232 110 F HN 0.937 nan 8.300 nan 0.000 0.445 111 S N 4.045 119.200 115.700 -0.908 0.000 3.533 111 S HA -0.162 4.309 4.470 0.002 0.000 0.347 111 S C 0.984 175.355 174.600 -0.382 0.000 1.101 111 S CA 1.719 59.467 58.200 -0.753 0.000 1.009 111 S CB -1.746 60.845 63.200 -1.015 0.000 0.916 111 S HN 2.565 nan 8.310 nan 0.000 0.496 112 G N -1.428 107.206 108.800 -0.278 0.000 2.179 112 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 112 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 112 G C -0.030 174.782 174.900 -0.148 0.000 0.977 112 G CA 0.404 45.396 45.100 -0.180 0.000 0.641 112 G HN 1.441 nan 8.290 nan 0.000 0.533 113 S N -0.201 115.396 115.700 -0.171 0.000 2.536 113 S HA 0.694 5.165 4.470 0.002 0.000 0.287 113 S C 0.231 174.749 174.600 -0.136 0.000 1.101 113 S CA -0.835 57.296 58.200 -0.116 0.000 0.950 113 S CB 1.846 64.998 63.200 -0.079 0.000 1.056 113 S HN 0.483 nan 8.310 nan 0.000 0.481 114 L N 2.622 123.808 121.223 -0.061 0.000 2.485 114 L HA 0.263 4.604 4.340 0.002 0.000 0.275 114 L C 0.041 176.940 176.870 0.049 0.000 1.207 114 L CA 0.111 54.946 54.840 -0.008 0.000 0.855 114 L CB 0.000 42.091 42.059 0.054 0.000 1.114 114 L HN 0.608 nan 8.230 nan 0.000 0.485 115 F N 0.667 120.736 119.950 0.198 0.000 2.435 115 F HA 0.454 4.982 4.527 0.001 0.000 0.316 115 F C 1.186 177.057 175.800 0.119 0.000 1.220 115 F CA 0.662 58.768 58.000 0.178 0.000 1.241 115 F CB 0.869 39.987 39.000 0.198 0.000 1.234 115 F HN 0.659 nan 8.300 nan 0.000 0.569 116 G N 0.834 109.831 108.800 0.328 0.000 2.746 116 G HA2 -0.181 3.780 3.960 0.002 0.000 0.685 116 G HA3 -0.181 3.780 3.960 0.002 0.000 0.685 116 G C -1.148 173.832 174.900 0.133 0.000 1.350 116 G CA -1.040 44.165 45.100 0.175 0.000 0.837 116 G HN 0.645 nan 8.290 nan 0.000 0.564 117 L N 0.000 121.276 121.223 0.089 0.000 2.949 117 L HA 0.000 4.341 4.340 0.002 0.000 0.249 117 L CA 0.000 54.881 54.840 0.069 0.000 0.813 117 L CB 0.000 42.089 42.059 0.049 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502