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 2ga6_1_F DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTX TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCcLYcR CHIDHPNPKG FcDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.598 177.584 0.023 0.000 1.274 9 A CA 0.000 52.062 52.037 0.042 0.000 0.836 9 A CB 0.000 19.034 19.000 0.056 0.000 0.831 10 N N 1.439 120.146 118.700 0.012 0.000 2.043 10 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 10 N C 1.831 177.321 175.510 -0.034 0.000 1.037 10 N CA 1.938 54.977 53.050 -0.019 0.000 0.851 10 N CB -0.483 37.990 38.487 -0.023 0.000 1.027 10 N HN 0.467 nan 8.380 nan 0.000 0.422 11 S N 0.337 116.032 115.700 -0.008 0.000 2.374 11 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 11 S C 2.011 176.620 174.600 0.014 0.000 1.037 11 S CA 1.668 59.873 58.200 0.008 0.000 1.024 11 S CB -0.480 62.736 63.200 0.026 0.000 0.861 11 S HN 0.485 nan 8.310 nan 0.000 0.456 12 T N 2.075 116.632 114.554 0.005 0.000 2.643 12 T HA -0.096 4.254 4.350 -0.001 0.000 0.264 12 T C 1.973 176.659 174.700 -0.023 0.000 1.045 12 T CA 1.595 63.697 62.100 0.003 0.000 1.155 12 T CB -0.725 68.139 68.868 -0.006 0.000 0.863 12 T HN 0.248 nan 8.240 nan 0.000 0.420 13 V N 2.018 121.856 119.914 -0.128 0.000 2.233 13 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 13 V C 2.615 178.652 176.094 -0.095 0.000 1.050 13 V CA 1.684 63.827 62.300 -0.262 0.000 1.010 13 V CB -1.021 30.550 31.823 -0.420 0.000 0.637 13 V HN 0.411 nan 8.190 nan 0.000 0.444 14 L N 0.189 121.343 121.223 -0.116 0.000 2.079 14 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 14 L C 2.744 179.581 176.870 -0.056 0.000 1.081 14 L CA 1.907 56.666 54.840 -0.134 0.000 0.752 14 L CB -0.740 41.232 42.059 -0.144 0.000 0.896 14 L HN 0.421 nan 8.230 nan 0.000 0.433 15 S N -0.245 115.489 115.700 0.057 0.000 2.382 15 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 15 S C 1.943 176.727 174.600 0.306 0.000 1.027 15 S CA 1.094 59.419 58.200 0.208 0.000 0.991 15 S CB -0.316 63.031 63.200 0.246 0.000 0.823 15 S HN 0.427 nan 8.310 nan 0.000 0.469 16 F N 1.779 121.761 119.950 0.053 0.000 2.146 16 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 16 F C 2.299 178.124 175.800 0.043 0.000 1.096 16 F CA 1.215 59.248 58.000 0.054 0.000 1.275 16 F CB -1.010 37.972 39.000 -0.030 0.000 1.008 16 F HN 0.327 nan 8.300 nan 0.000 0.480 17 C N 0.495 119.633 119.300 -0.271 0.000 2.475 17 C HA 0.182 4.642 4.460 -0.001 0.000 0.279 17 C C 3.141 177.956 174.990 -0.292 0.000 1.322 17 C CA 0.679 59.461 59.018 -0.393 0.000 1.734 17 C CB -1.647 25.916 27.740 -0.296 0.000 2.005 17 C HN 0.617 nan 8.230 nan 0.000 0.495 18 A N 0.483 123.129 122.820 -0.291 0.000 1.958 18 A HA -0.191 4.129 4.320 -0.001 0.000 0.221 18 A C 1.575 178.807 177.584 -0.586 0.000 1.178 18 A CA 1.805 53.559 52.037 -0.473 0.000 0.642 18 A CB -0.749 17.858 19.000 -0.654 0.000 0.816 18 A HN 0.630 nan 8.150 nan 0.000 0.453 19 F N -0.577 119.334 119.950 -0.065 0.000 2.695 19 F HA 0.483 5.010 4.527 -0.001 0.000 0.303 19 F C 1.361 177.121 175.800 -0.068 0.000 1.091 19 F CA -0.152 57.823 58.000 -0.041 0.000 1.300 19 F CB -0.058 38.938 39.000 -0.008 0.000 1.071 19 F HN 0.207 nan 8.300 nan 0.000 0.578 20 A N 0.561 123.357 122.820 -0.040 0.000 2.366 20 A HA 0.353 4.672 4.320 -0.001 0.000 0.249 20 A C 1.527 179.087 177.584 -0.040 0.000 1.084 20 A CA 0.081 52.063 52.037 -0.091 0.000 0.794 20 A CB 0.397 19.236 19.000 -0.269 0.000 1.034 20 A HN 0.248 nan 8.150 nan 0.000 0.491 21 V N -1.648 118.255 119.914 -0.018 0.000 2.970 21 V HA 0.069 4.188 4.120 -0.001 0.000 0.260 21 V C 0.427 176.519 176.094 -0.004 0.000 1.100 21 V CA 1.894 64.194 62.300 -0.001 0.000 1.122 21 V CB -0.469 31.359 31.823 0.008 0.000 0.721 21 V HN 0.745 nan 8.190 nan 0.000 0.483 22 D N -0.174 120.213 120.400 -0.022 0.000 2.429 22 D HA 0.331 4.971 4.640 -0.001 0.000 0.255 22 D C -2.137 174.141 176.300 -0.036 0.000 1.257 22 D CA -1.652 52.347 54.000 -0.002 0.000 0.890 22 D CB 1.934 42.738 40.800 0.007 0.000 1.267 22 D HN 0.050 nan 8.370 nan 0.000 0.521 23 P HA -0.211 nan 4.420 nan 0.000 0.217 23 P C 1.282 178.519 177.300 -0.105 0.000 1.162 23 P CA 2.038 65.059 63.100 -0.132 0.000 0.901 23 P CB 0.332 31.946 31.700 -0.145 0.000 0.793 24 A N -0.318 122.479 122.820 -0.038 0.000 1.892 24 A HA -0.297 4.023 4.320 -0.001 0.000 0.218 24 A C 2.300 179.917 177.584 0.055 0.000 1.188 24 A CA 2.377 54.422 52.037 0.014 0.000 0.631 24 A CB -1.333 17.725 19.000 0.096 0.000 0.822 24 A HN 0.175 nan 8.150 nan 0.000 0.447 25 K N -0.644 119.776 120.400 0.033 0.000 2.103 25 K HA 0.022 4.341 4.320 -0.001 0.000 0.204 25 K C 2.180 178.804 176.600 0.040 0.000 1.052 25 K CA 0.990 57.298 56.287 0.035 0.000 0.945 25 K CB -0.311 32.204 32.500 0.025 0.000 0.722 25 K HN 0.373 nan 8.250 nan 0.000 0.443 26 A N 0.695 123.499 122.820 -0.026 0.000 1.865 26 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 26 A C 2.069 179.742 177.584 0.148 0.000 1.191 26 A CA 1.626 53.594 52.037 -0.115 0.000 0.623 26 A CB -1.021 17.667 19.000 -0.521 0.000 0.826 26 A HN 0.572 nan 8.150 nan 0.000 0.444 27 Y N 0.612 120.908 120.300 -0.008 0.000 2.293 27 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 27 Y C 2.298 178.305 175.900 0.179 0.000 1.137 27 Y CA 1.978 60.149 58.100 0.118 0.000 1.202 27 Y CB -0.320 38.135 38.460 -0.009 0.000 0.990 27 Y HN 0.375 nan 8.280 nan 0.000 0.537 28 K N -0.082 120.349 120.400 0.052 0.000 2.057 28 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 28 K C 1.442 178.025 176.600 -0.028 0.000 1.049 28 K CA 1.977 58.233 56.287 -0.050 0.000 0.931 28 K CB -0.146 32.356 32.500 0.003 0.000 0.714 28 K HN 0.283 nan 8.250 nan 0.000 0.440 29 D N -0.519 119.925 120.400 0.072 0.000 2.194 29 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 29 D C 1.662 178.024 176.300 0.103 0.000 0.964 29 D CA 0.689 54.741 54.000 0.086 0.000 0.846 29 D CB -0.322 40.563 40.800 0.142 0.000 0.962 29 D HN 0.278 nan 8.370 nan 0.000 0.490 30 Y N 2.004 122.354 120.300 0.083 0.000 2.097 30 Y HA -0.195 4.355 4.550 -0.001 0.000 0.282 30 Y C 2.119 177.976 175.900 -0.072 0.000 1.152 30 Y CA 1.428 59.565 58.100 0.061 0.000 1.136 30 Y CB -0.582 38.004 38.460 0.209 0.000 0.975 30 Y HN -0.121 nan 8.280 nan 0.000 0.498 31 L N -0.097 120.929 121.223 -0.329 0.000 2.046 31 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 31 L C 2.827 179.522 176.870 -0.293 0.000 1.077 31 L CA 1.150 55.727 54.840 -0.437 0.000 0.747 31 L CB -1.105 40.705 42.059 -0.416 0.000 0.896 31 L HN 0.387 nan 8.230 nan 0.000 0.432 32 A N -0.400 122.308 122.820 -0.187 0.000 1.908 32 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 32 A C 2.231 179.739 177.584 -0.127 0.000 1.181 32 A CA 1.975 53.938 52.037 -0.122 0.000 0.627 32 A CB -0.611 18.349 19.000 -0.067 0.000 0.818 32 A HN 0.407 nan 8.150 nan 0.000 0.445 33 S N -0.788 114.825 115.700 -0.144 0.000 2.803 33 S HA 0.335 4.804 4.470 -0.001 0.000 0.226 33 S C 1.349 175.836 174.600 -0.188 0.000 0.962 33 S CA 0.802 58.921 58.200 -0.135 0.000 0.968 33 S CB -0.616 62.518 63.200 -0.111 0.000 0.786 33 S HN 1.643 nan 8.310 nan 0.000 0.527 34 G N 1.173 109.844 108.800 -0.216 0.000 2.148 34 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 34 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 34 G C 0.396 175.108 174.900 -0.314 0.000 0.981 34 G CA -0.230 44.743 45.100 -0.211 0.000 0.670 34 G HN 0.861 nan 8.290 nan 0.000 0.528 35 G N -0.795 107.654 108.800 -0.584 0.000 2.630 35 G HA2 0.409 4.369 3.960 -0.001 0.000 0.236 35 G HA3 0.409 4.369 3.960 -0.001 0.000 0.236 35 G C 0.133 174.692 174.900 -0.567 0.000 1.248 35 G CA 0.521 45.023 45.100 -0.998 0.000 0.844 35 G HN 0.658 nan 8.290 nan 0.000 0.588 36 Q N 0.739 120.423 119.800 -0.193 0.000 2.261 36 Q HA 0.296 4.635 4.340 -0.001 0.000 0.252 36 Q C -2.191 173.958 176.000 0.249 0.000 0.915 36 Q CA -1.550 54.281 55.803 0.047 0.000 0.915 36 Q CB 1.143 29.937 28.738 0.094 0.000 1.204 36 Q HN 0.224 nan 8.270 nan 0.000 0.421 37 P HA -0.039 nan 4.420 nan 0.000 0.266 37 P C -0.710 176.721 177.300 0.218 0.000 1.195 37 P CA 0.331 63.576 63.100 0.242 0.000 0.768 37 P CB 0.439 32.209 31.700 0.117 0.000 0.838 38 I N 1.690 122.394 120.570 0.223 0.000 2.752 38 I HA 0.037 4.206 4.170 -0.001 0.000 0.287 38 I C 1.359 177.473 176.117 -0.005 0.000 1.188 38 I CA 0.781 62.106 61.300 0.042 0.000 1.427 38 I CB 0.205 38.129 38.000 -0.126 0.000 1.365 38 I HN 0.447 nan 8.210 nan 0.000 0.585 39 T N 1.335 115.878 114.554 -0.018 0.000 2.807 39 T HA 0.425 4.774 4.350 -0.001 0.000 0.277 39 T C -0.074 174.602 174.700 -0.041 0.000 1.006 39 T CA -0.851 61.233 62.100 -0.027 0.000 1.006 39 T CB 1.498 70.369 68.868 0.004 0.000 1.274 39 T HN 0.618 nan 8.240 nan 0.000 0.569 40 N N -0.670 118.017 118.700 -0.022 0.000 2.765 40 N HA -0.119 4.621 4.740 -0.001 0.000 0.254 40 N C -1.098 174.401 175.510 -0.019 0.000 1.094 40 N CA 0.213 53.259 53.050 -0.007 0.000 0.680 40 N CB -2.053 36.429 38.487 -0.007 0.000 0.902 40 N HN 0.803 nan 8.380 nan 0.000 0.557 41 C N 0.694 119.985 119.300 -0.016 0.000 2.298 41 C HA 0.490 4.949 4.460 -0.001 0.000 0.323 41 C C 1.413 176.515 174.990 0.187 0.000 1.284 41 C CA -1.304 57.706 59.018 -0.013 0.000 1.577 41 C CB 0.722 28.295 27.740 -0.278 0.000 2.249 41 C HN 0.371 nan 8.230 nan 0.000 0.497 42 V N 2.060 122.071 119.914 0.162 0.000 2.506 42 V HA 0.115 4.235 4.120 -0.001 0.000 0.296 42 V C 0.154 176.421 176.094 0.288 0.000 1.004 42 V CA 0.348 62.755 62.300 0.179 0.000 1.150 42 V CB -0.266 31.624 31.823 0.112 0.000 0.911 42 V HN 0.886 nan 8.190 nan 0.000 0.476 43 K N 6.046 126.569 120.400 0.205 0.000 2.234 43 K HA 0.480 4.799 4.320 -0.001 0.000 0.282 43 K C 0.009 176.584 176.600 -0.042 0.000 1.039 43 K CA -0.722 55.553 56.287 -0.021 0.000 0.928 43 K CB 0.778 33.238 32.500 -0.067 0.000 1.039 43 K HN 0.770 nan 8.250 nan 0.000 0.470 44 M N 3.858 123.402 119.600 -0.094 0.000 2.288 44 M HA 0.204 4.684 4.480 -0.001 0.000 0.334 44 M C -0.387 175.869 176.300 -0.074 0.000 1.150 44 M CA -0.899 54.386 55.300 -0.025 0.000 1.118 44 M CB 0.614 33.230 32.600 0.026 0.000 1.501 44 M HN 0.482 nan 8.290 nan 0.000 0.462 45 L N 4.484 125.678 121.223 -0.047 0.000 2.288 45 L HA 0.434 4.773 4.340 -0.001 0.000 0.283 45 L C -0.535 176.297 176.870 -0.063 0.000 1.072 45 L CA -0.067 54.741 54.840 -0.053 0.000 0.862 45 L CB -0.013 42.026 42.059 -0.033 0.000 1.245 45 L HN 0.916 nan 8.230 nan 0.000 0.432 46 C N 0.225 119.480 119.300 -0.075 0.000 3.044 46 C HA 0.774 5.234 4.460 -0.001 0.000 0.315 46 C C 0.935 175.888 174.990 -0.062 0.000 1.320 46 C CA -0.595 58.378 59.018 -0.076 0.000 1.582 46 C CB 1.046 28.730 27.740 -0.093 0.000 2.039 46 C HN 0.740 nan 8.230 nan 0.000 0.466 50 G N 0.889 109.680 108.800 -0.016 0.000 2.535 50 G HA2 0.492 4.451 3.960 -0.001 0.000 0.303 50 G HA3 0.492 4.451 3.960 -0.001 0.000 0.303 50 G C 1.167 176.066 174.900 -0.002 0.000 1.237 50 G CA 0.024 45.115 45.100 -0.015 0.000 0.986 50 G HN 0.529 nan 8.290 nan 0.000 0.494 51 T N -3.447 111.106 114.554 -0.000 0.000 3.007 51 T HA 0.180 4.530 4.350 -0.001 0.000 0.270 51 T C 1.995 176.708 174.700 0.021 0.000 1.107 51 T CA 1.334 63.438 62.100 0.007 0.000 1.118 51 T CB -0.326 68.543 68.868 0.002 0.000 0.889 51 T HN 2.180 nan 8.240 nan 0.000 0.506 52 G N 0.830 109.647 108.800 0.029 0.000 2.184 52 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 52 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 52 G C -0.068 174.871 174.900 0.065 0.000 0.975 52 G CA 0.183 45.317 45.100 0.057 0.000 0.642 52 G HN 0.699 nan 8.290 nan 0.000 0.536 53 Q N -0.182 119.634 119.800 0.027 0.000 2.337 53 Q HA 0.487 4.827 4.340 -0.001 0.000 0.270 53 Q C 1.875 177.854 176.000 -0.034 0.000 1.002 53 Q CA 0.199 55.991 55.803 -0.019 0.000 0.888 53 Q CB 0.971 29.690 28.738 -0.031 0.000 1.222 53 Q HN 0.595 nan 8.270 nan 0.000 0.400 54 A N 4.567 127.260 122.820 -0.211 0.000 1.896 54 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 54 A C 0.903 178.455 177.584 -0.053 0.000 1.206 54 A CA 1.442 53.261 52.037 -0.364 0.000 0.647 54 A CB -0.126 17.973 19.000 -1.501 0.000 0.828 54 A HN 0.717 nan 8.150 nan 0.000 0.455 55 I N -0.253 120.258 120.570 -0.099 0.000 2.447 55 I HA 0.418 4.588 4.170 -0.001 0.000 0.287 55 I C -0.306 175.835 176.117 0.040 0.000 1.023 55 I CA -0.259 61.056 61.300 0.025 0.000 1.083 55 I CB 2.343 40.345 38.000 0.005 0.000 1.245 55 I HN 0.325 nan 8.210 nan 0.000 0.434 56 T N 1.147 115.764 114.554 0.106 0.000 2.865 56 T HA 0.344 4.694 4.350 -0.001 0.000 0.294 56 T C 0.619 175.434 174.700 0.192 0.000 1.119 56 T CA -0.621 61.541 62.100 0.104 0.000 1.007 56 T CB 1.874 70.785 68.868 0.071 0.000 1.225 56 T HN 0.339 nan 8.240 nan 0.000 0.515 57 V N -1.441 118.559 119.914 0.143 0.000 3.461 57 V HA 0.355 4.474 4.120 -0.001 0.000 0.267 57 V C 0.627 176.853 176.094 0.220 0.000 1.186 57 V CA 1.017 63.433 62.300 0.194 0.000 1.154 57 V CB -1.626 30.249 31.823 0.087 0.000 0.802 57 V HN 1.326 nan 8.190 nan 0.000 0.474 58 T N -3.788 110.779 114.554 0.022 0.000 2.889 58 T HA 0.529 4.879 4.350 -0.001 0.000 0.315 58 T C -3.454 171.002 174.700 -0.406 0.000 1.291 58 T CA -1.769 60.092 62.100 -0.400 0.000 1.028 58 T CB 1.625 70.358 68.868 -0.225 0.000 1.235 58 T HN 0.003 nan 8.240 nan 0.000 0.491 59 P HA 0.157 nan 4.420 nan 0.000 0.255 59 P C -0.016 177.202 177.300 -0.137 0.000 1.173 59 P CA 0.404 63.331 63.100 -0.287 0.000 0.780 59 P CB 0.150 31.679 31.700 -0.286 0.000 0.758 60 E N 1.984 122.154 120.200 -0.050 0.000 2.869 60 E HA 0.220 4.569 4.350 -0.001 0.000 0.207 60 E C 0.483 177.081 176.600 -0.002 0.000 0.986 60 E CA -0.443 55.941 56.400 -0.026 0.000 1.131 60 E CB 0.597 30.293 29.700 -0.007 0.000 1.098 60 E HN 0.360 nan 8.360 nan 0.000 0.459 61 A N 1.911 124.724 122.820 -0.011 0.000 2.386 61 A HA 0.322 4.641 4.320 -0.001 0.000 0.246 61 A C 0.632 178.213 177.584 -0.006 0.000 1.089 61 A CA -0.227 51.809 52.037 -0.002 0.000 0.790 61 A CB 0.225 19.204 19.000 -0.035 0.000 1.042 61 A HN 0.315 nan 8.150 nan 0.000 0.497 62 N N -0.532 118.172 118.700 0.006 0.000 3.002 62 N HA 0.341 5.080 4.740 -0.001 0.000 0.331 62 N C 0.524 176.033 175.510 -0.001 0.000 1.384 62 N CA -0.755 52.298 53.050 0.006 0.000 0.780 62 N CB 0.084 38.585 38.487 0.023 0.000 1.492 62 N HN 0.312 nan 8.380 nan 0.000 0.608 63 M N -0.350 119.252 119.600 0.003 0.000 2.346 63 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 63 M C -0.295 176.006 176.300 0.001 0.000 1.064 63 M CA 1.320 56.619 55.300 -0.001 0.000 1.083 63 M CB -1.003 31.599 32.600 0.003 0.000 1.399 63 M HN 0.542 nan 8.290 nan 0.000 0.435 64 D N 0.457 120.865 120.400 0.013 0.000 2.424 64 D HA 0.192 4.832 4.640 -0.001 0.000 0.220 64 D C 0.153 176.453 176.300 0.001 0.000 1.150 64 D CA 0.175 54.185 54.000 0.016 0.000 0.831 64 D CB 0.505 41.331 40.800 0.044 0.000 0.981 64 D HN 0.452 nan 8.370 nan 0.000 0.500 65 Q N -0.171 119.620 119.800 -0.014 0.000 2.553 65 Q HA 0.467 4.807 4.340 -0.001 0.000 0.293 65 Q C -0.713 175.239 176.000 -0.081 0.000 1.038 65 Q CA -0.959 54.822 55.803 -0.038 0.000 0.777 65 Q CB 2.103 30.847 28.738 0.009 0.000 1.487 65 Q HN -0.206 nan 8.270 nan 0.000 0.426 66 E N 0.586 120.711 120.200 -0.126 0.000 2.212 66 E HA 0.449 4.799 4.350 -0.001 0.000 0.268 66 E C -1.151 175.256 176.600 -0.322 0.000 0.902 66 E CA -0.584 55.633 56.400 -0.305 0.000 0.779 66 E CB 2.218 31.622 29.700 -0.495 0.000 1.172 66 E HN 0.406 nan 8.360 nan 0.000 0.409 67 S N 2.496 117.988 115.700 -0.346 0.000 2.420 67 S HA 0.485 4.955 4.470 -0.001 0.000 0.313 67 S C -0.564 173.896 174.600 -0.233 0.000 1.079 67 S CA -0.516 57.595 58.200 -0.148 0.000 1.104 67 S CB -0.085 63.085 63.200 -0.050 0.000 0.969 67 S HN 0.241 nan 8.310 nan 0.000 0.471 68 F N 1.052 121.062 119.950 0.101 0.000 2.483 68 F HA 0.586 5.112 4.527 -0.000 0.000 0.329 68 F C 1.267 177.121 175.800 0.090 0.000 1.064 68 F CA -0.835 57.213 58.000 0.079 0.000 0.986 68 F CB 0.842 39.864 39.000 0.036 0.000 1.218 68 F HN 0.561 nan 8.300 nan 0.000 0.484 69 G N 0.600 109.553 108.800 0.254 0.000 2.343 69 G HA2 0.341 4.301 3.960 -0.001 0.000 0.254 69 G HA3 0.341 4.301 3.960 -0.001 0.000 0.254 69 G C 0.940 175.839 174.900 -0.001 0.000 1.277 69 G CA -0.041 45.081 45.100 0.038 0.000 0.909 69 G HN 0.959 nan 8.290 nan 0.000 0.502 70 G N 2.598 111.325 108.800 -0.122 0.000 2.599 70 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 70 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 70 G C 2.058 176.934 174.900 -0.040 0.000 1.193 70 G CA 1.830 46.896 45.100 -0.057 0.000 0.778 70 G HN 1.054 nan 8.290 nan 0.000 0.589 71 A N 0.576 123.354 122.820 -0.070 0.000 1.908 71 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 71 A C 2.659 180.201 177.584 -0.070 0.000 1.181 71 A CA 2.392 54.389 52.037 -0.066 0.000 0.627 71 A CB -0.764 18.198 19.000 -0.062 0.000 0.818 71 A HN 0.407 nan 8.150 nan 0.000 0.445 72 S N -1.160 114.509 115.700 -0.053 0.000 2.461 72 S HA -0.208 4.261 4.470 -0.001 0.000 0.246 72 S C 1.439 175.973 174.600 -0.110 0.000 1.007 72 S CA 1.443 59.604 58.200 -0.065 0.000 0.976 72 S CB -0.643 62.547 63.200 -0.017 0.000 0.763 72 S HN 0.750 nan 8.310 nan 0.000 0.508 73 C N -0.277 118.969 119.300 -0.091 0.000 3.230 73 C HA 0.368 4.828 4.460 -0.001 0.000 0.300 73 C C 1.382 176.316 174.990 -0.093 0.000 1.292 73 C CA -1.523 57.430 59.018 -0.108 0.000 1.707 73 C CB -1.194 26.506 27.740 -0.066 0.000 2.181 73 C HN 0.696 nan 8.230 nan 0.000 0.655 74 c N 3.091 121.644 118.600 -0.079 0.000 2.520 74 c HA 0.369 4.938 4.570 -0.001 0.000 0.369 74 c C 1.961 175.956 174.090 -0.158 0.000 1.244 74 c CA -0.399 55.893 56.329 -0.061 0.000 1.677 74 c CB -1.701 40.781 42.510 -0.046 0.000 2.324 74 c HN 0.634 nan 8.230 nan 0.000 0.557 75 L N 6.364 127.424 121.223 -0.272 0.000 1.997 75 L HA -0.122 4.218 4.340 -0.001 0.000 0.216 75 L C 1.915 178.507 176.870 -0.463 0.000 1.074 75 L CA 2.362 56.916 54.840 -0.476 0.000 0.763 75 L CB -1.014 40.630 42.059 -0.692 0.000 0.890 75 L HN 0.831 nan 8.230 nan 0.000 0.434 76 Y N -1.463 118.749 120.300 -0.147 0.000 2.165 76 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 76 Y C 2.727 178.549 175.900 -0.130 0.000 1.155 76 Y CA 1.487 59.527 58.100 -0.099 0.000 1.164 76 Y CB -1.446 37.019 38.460 0.008 0.000 0.978 76 Y HN 0.256 nan 8.280 nan 0.000 0.513 77 c N 0.057 118.639 118.600 -0.030 0.000 2.466 77 c HA -0.056 4.514 4.570 -0.001 0.000 0.283 77 c C 2.411 176.372 174.090 -0.215 0.000 1.472 77 c CA 0.634 56.900 56.329 -0.104 0.000 1.765 77 c CB -0.979 41.461 42.510 -0.118 0.000 1.724 77 c HN 0.425 nan 8.230 nan 0.000 0.560 78 R N -1.686 118.641 120.500 -0.287 0.000 2.316 78 R HA 0.132 4.472 4.340 -0.001 0.000 0.201 78 R C 1.474 177.465 176.300 -0.515 0.000 0.888 78 R CA 0.522 56.392 56.100 -0.385 0.000 1.041 78 R CB -0.297 29.821 30.300 -0.303 0.000 1.115 78 R HN 0.433 nan 8.270 nan 0.000 0.559 79 C N -0.023 119.031 119.300 -0.410 0.000 2.780 79 C HA 0.185 4.645 4.460 -0.001 0.000 0.267 79 C C 0.178 175.037 174.990 -0.219 0.000 1.266 79 C CA -0.177 58.647 59.018 -0.324 0.000 1.709 79 C CB -0.738 26.839 27.740 -0.272 0.000 1.975 79 C HN 0.538 nan 8.230 nan 0.000 0.582 80 H N 0.355 119.391 119.070 -0.057 0.000 2.944 80 H HA -0.135 4.420 4.556 -0.001 0.000 0.313 80 H C -0.222 175.092 175.328 -0.022 0.000 1.293 80 H CA 1.407 57.440 56.048 -0.026 0.000 1.173 80 H CB -2.142 27.594 29.762 -0.043 0.000 1.420 80 H HN 0.653 nan 8.280 nan 0.000 0.432 81 I N -2.958 117.669 120.570 0.095 0.000 2.969 81 I HA 0.512 4.681 4.170 -0.001 0.000 0.307 81 I C 0.384 176.575 176.117 0.123 0.000 1.149 81 I CA -1.228 60.115 61.300 0.071 0.000 1.008 81 I CB 2.102 40.115 38.000 0.023 0.000 1.232 81 I HN -0.281 nan 8.210 nan 0.000 0.435 82 D N 1.716 122.094 120.400 -0.036 0.000 2.335 82 D HA 0.122 4.762 4.640 -0.001 0.000 0.236 82 D C -0.563 175.593 176.300 -0.240 0.000 1.297 82 D CA 0.664 54.486 54.000 -0.297 0.000 0.906 82 D CB 0.262 40.898 40.800 -0.272 0.000 1.164 82 D HN 0.671 nan 8.370 nan 0.000 0.469 83 H N -1.358 117.578 119.070 -0.224 0.000 2.622 83 H HA 0.293 4.849 4.556 -0.001 0.000 0.363 83 H C -1.581 173.470 175.328 -0.461 0.000 1.151 83 H CA -1.550 54.197 56.048 -0.502 0.000 1.184 83 H CB 1.503 31.029 29.762 -0.392 0.000 1.643 83 H HN 0.139 nan 8.280 nan 0.000 0.531 84 P HA -0.081 nan 4.420 nan 0.000 0.224 84 P C -0.540 176.620 177.300 -0.234 0.000 1.157 84 P CA 0.141 63.054 63.100 -0.313 0.000 0.799 84 P CB 0.289 31.813 31.700 -0.294 0.000 0.809 85 N N 2.932 121.478 118.700 -0.256 0.000 2.034 85 N HA -0.081 4.658 4.740 -0.001 0.000 0.293 85 N C -2.045 173.342 175.510 -0.205 0.000 1.336 85 N CA 0.149 53.078 53.050 -0.202 0.000 0.819 85 N CB -1.020 37.333 38.487 -0.224 0.000 1.071 85 N HN 0.182 nan 8.380 nan 0.000 0.495 86 P HA -0.153 nan 4.420 nan 0.000 0.220 86 P C 0.007 177.205 177.300 -0.171 0.000 1.000 86 P CA 0.731 63.752 63.100 -0.131 0.000 1.063 86 P CB -0.197 31.448 31.700 -0.091 0.000 1.023 87 K N 2.234 122.537 120.400 -0.162 0.000 5.778 87 K HA -0.079 4.240 4.320 -0.001 0.000 0.585 87 K C 0.613 177.058 176.600 -0.259 0.000 1.547 87 K CA 1.554 57.746 56.287 -0.158 0.000 1.421 87 K CB -1.291 31.154 32.500 -0.091 0.000 1.834 87 K HN 0.767 nan 8.250 nan 0.000 0.313 88 G N 1.679 110.320 108.800 -0.264 0.000 2.295 88 G HA2 0.212 4.172 3.960 -0.001 0.000 0.155 88 G HA3 0.212 4.172 3.960 -0.001 0.000 0.155 88 G C -0.975 173.792 174.900 -0.221 0.000 1.307 88 G CA -0.345 44.541 45.100 -0.357 0.000 1.140 88 G HN 0.922 nan 8.290 nan 0.000 0.470 89 F N 0.189 120.194 119.950 0.091 0.000 2.399 89 F HA 0.587 5.114 4.527 -0.000 0.000 0.328 89 F C 1.118 176.942 175.800 0.039 0.000 1.084 89 F CA -1.232 56.840 58.000 0.121 0.000 1.053 89 F CB 1.001 40.028 39.000 0.045 0.000 1.209 89 F HN 0.793 nan 8.300 nan 0.000 0.502 90 c N 2.702 121.272 118.600 -0.050 0.000 2.305 90 c HA 0.166 4.735 4.570 -0.001 0.000 0.378 90 c C 0.964 175.092 174.090 0.063 0.000 1.047 90 c CA -1.239 54.995 56.329 -0.159 0.000 1.385 90 c CB -1.886 40.385 42.510 -0.399 0.000 1.825 90 c HN 0.887 nan 8.230 nan 0.000 0.508 91 D N 2.348 122.862 120.400 0.188 0.000 2.407 91 D HA -0.198 4.442 4.640 -0.001 0.000 0.238 91 D C 0.850 177.235 176.300 0.142 0.000 1.150 91 D CA 0.680 54.851 54.000 0.286 0.000 1.037 91 D CB -0.411 40.534 40.800 0.242 0.000 0.884 91 D HN 0.808 nan 8.370 nan 0.000 0.495 92 L N -1.523 119.751 121.223 0.084 0.000 2.713 92 L HA 0.116 4.456 4.340 -0.001 0.000 0.223 92 L C 1.223 178.085 176.870 -0.013 0.000 1.040 92 L CA -0.589 54.279 54.840 0.048 0.000 0.894 92 L CB -0.046 42.044 42.059 0.052 0.000 1.361 92 L HN -0.151 nan 8.230 nan 0.000 0.490 93 K N 1.274 121.661 120.400 -0.022 0.000 2.504 93 K HA 0.093 4.412 4.320 -0.001 0.000 0.278 93 K C 1.078 177.638 176.600 -0.066 0.000 1.025 93 K CA 1.222 57.479 56.287 -0.051 0.000 1.093 93 K CB 0.230 32.708 32.500 -0.036 0.000 0.873 93 K HN 0.347 nan 8.250 nan 0.000 0.483 94 G N 3.227 111.954 108.800 -0.122 0.000 2.284 94 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.247 94 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.247 94 G C 0.101 174.873 174.900 -0.214 0.000 1.012 94 G CA 0.563 45.583 45.100 -0.133 0.000 0.618 94 G HN 0.609 nan 8.290 nan 0.000 0.521 95 K N -0.933 119.343 120.400 -0.206 0.000 2.632 95 K HA 0.690 5.010 4.320 -0.001 0.000 0.267 95 K C -0.823 175.502 176.600 -0.458 0.000 1.028 95 K CA -0.689 55.498 56.287 -0.165 0.000 1.045 95 K CB 0.710 33.216 32.500 0.009 0.000 1.400 95 K HN 0.138 nan 8.250 nan 0.000 0.522 96 Y N -0.238 120.097 120.300 0.059 0.000 2.406 96 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 96 Y C -0.643 175.326 175.900 0.115 0.000 0.975 96 Y CA -1.053 57.094 58.100 0.080 0.000 1.056 96 Y CB 1.740 40.229 38.460 0.049 0.000 1.210 96 Y HN 0.035 nan 8.280 nan 0.000 0.448 97 V N 3.338 123.419 119.914 0.278 0.000 2.398 97 V HA 0.402 4.521 4.120 -0.001 0.000 0.286 97 V C -0.565 175.730 176.094 0.335 0.000 1.026 97 V CA -0.998 61.494 62.300 0.320 0.000 0.868 97 V CB 1.336 33.372 31.823 0.356 0.000 0.982 97 V HN 0.611 nan 8.190 nan 0.000 0.443 98 Q N 4.068 124.067 119.800 0.331 0.000 2.274 98 Q HA 0.656 4.995 4.340 -0.001 0.000 0.256 98 Q C -0.764 175.428 176.000 0.321 0.000 0.927 98 Q CA 0.196 56.153 55.803 0.256 0.000 0.939 98 Q CB 1.541 30.402 28.738 0.205 0.000 1.201 98 Q HN 0.665 nan 8.270 nan 0.000 0.426 99 I N 3.833 124.460 120.570 0.095 0.000 2.545 99 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 99 I C -2.325 173.593 176.117 -0.332 0.000 1.040 99 I CA -2.764 58.372 61.300 -0.273 0.000 1.068 99 I CB 2.431 40.244 38.000 -0.311 0.000 1.251 99 I HN 0.342 nan 8.210 nan 0.000 0.424 100 P HA 0.000 nan 4.420 nan 0.000 0.258 100 P C 0.753 177.905 177.300 -0.248 0.000 1.187 100 P CA 0.397 63.309 63.100 -0.313 0.000 0.767 100 P CB 0.379 31.839 31.700 -0.399 0.000 0.770 101 T N 1.599 116.086 114.554 -0.112 0.000 2.718 101 T HA -0.260 4.089 4.350 -0.001 0.000 0.266 101 T C 1.799 176.462 174.700 -0.061 0.000 1.033 101 T CA 2.419 64.479 62.100 -0.068 0.000 1.151 101 T CB -0.912 67.935 68.868 -0.034 0.000 0.853 101 T HN 0.570 nan 8.240 nan 0.000 0.466 102 T N -1.203 113.322 114.554 -0.049 0.000 3.077 102 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 102 T C 1.509 176.185 174.700 -0.041 0.000 1.146 102 T CA 1.150 63.241 62.100 -0.015 0.000 1.091 102 T CB -0.742 68.152 68.868 0.044 0.000 0.892 102 T HN 0.558 nan 8.240 nan 0.000 0.533 103 C N 0.262 119.477 119.300 -0.142 0.000 3.785 103 C HA 0.739 5.199 4.460 -0.001 0.000 0.312 103 C C 2.618 177.490 174.990 -0.197 0.000 1.566 103 C CA -0.676 58.239 59.018 -0.172 0.000 1.837 103 C CB -0.635 26.930 27.740 -0.293 0.000 2.826 103 C HN 0.642 nan 8.230 nan 0.000 0.667 104 A N 2.579 125.318 122.820 -0.135 0.000 2.234 104 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 104 A C 1.661 179.236 177.584 -0.014 0.000 1.167 104 A CA 1.931 53.962 52.037 -0.010 0.000 0.698 104 A CB -0.775 18.317 19.000 0.153 0.000 0.779 104 A HN 0.852 nan 8.150 nan 0.000 0.475 105 N N -0.932 117.751 118.700 -0.027 0.000 2.550 105 N HA 0.013 4.753 4.740 -0.001 0.000 0.186 105 N C 0.063 175.555 175.510 -0.030 0.000 1.110 105 N CA 1.060 54.101 53.050 -0.014 0.000 0.912 105 N CB 0.036 38.521 38.487 -0.002 0.000 0.968 105 N HN 0.315 nan 8.380 nan 0.000 0.448 106 D N -1.430 118.937 120.400 -0.056 0.000 3.118 106 D HA 0.223 4.862 4.640 -0.001 0.000 0.259 106 D C -2.285 173.984 176.300 -0.051 0.000 1.292 106 D CA -1.721 52.266 54.000 -0.023 0.000 0.784 106 D CB 0.777 41.601 40.800 0.039 0.000 1.413 106 D HN -0.160 nan 8.370 nan 0.000 0.583 107 P HA -0.132 nan 4.420 nan 0.000 0.214 107 P C 1.716 178.962 177.300 -0.090 0.000 1.162 107 P CA 0.562 63.516 63.100 -0.244 0.000 0.879 107 P CB 0.390 31.692 31.700 -0.662 0.000 0.786 108 V N 0.210 120.053 119.914 -0.118 0.000 2.250 108 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 108 V C 2.566 178.667 176.094 0.012 0.000 1.060 108 V CA 2.661 64.898 62.300 -0.104 0.000 1.030 108 V CB -1.950 29.736 31.823 -0.229 0.000 0.643 108 V HN 0.225 nan 8.190 nan 0.000 0.445 109 G N -1.699 107.203 108.800 0.169 0.000 2.421 109 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 109 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 109 G C 1.504 176.437 174.900 0.055 0.000 1.143 109 G CA 0.721 45.962 45.100 0.235 0.000 0.784 109 G HN 0.471 nan 8.290 nan 0.000 0.541 110 F N 2.962 122.840 119.950 -0.121 0.000 2.095 110 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 110 F C 3.060 178.671 175.800 -0.315 0.000 1.104 110 F CA 2.492 60.336 58.000 -0.260 0.000 1.232 110 F CB -0.616 38.159 39.000 -0.375 0.000 0.987 110 F HN 0.230 nan 8.300 nan 0.000 0.475 111 T N -0.782 113.681 114.554 -0.152 0.000 2.708 111 T HA -0.241 4.108 4.350 -0.001 0.000 0.266 111 T C 2.203 176.862 174.700 -0.067 0.000 1.037 111 T CA 1.733 63.774 62.100 -0.098 0.000 1.146 111 T CB -1.155 67.806 68.868 0.156 0.000 0.865 111 T HN 0.398 nan 8.240 nan 0.000 0.435 112 L N 0.318 121.523 121.223 -0.030 0.000 2.042 112 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 112 L C 3.220 180.067 176.870 -0.039 0.000 1.076 112 L CA 1.613 56.459 54.840 0.011 0.000 0.749 112 L CB -0.373 41.715 42.059 0.048 0.000 0.893 112 L HN 0.241 nan 8.230 nan 0.000 0.432 113 R N -0.944 119.471 120.500 -0.142 0.000 2.275 113 R HA 0.058 4.398 4.340 -0.001 0.000 0.199 113 R C 0.246 176.414 176.300 -0.220 0.000 0.989 113 R CA 0.071 56.072 56.100 -0.165 0.000 1.016 113 R CB 0.103 30.297 30.300 -0.177 0.000 0.918 113 R HN 0.405 nan 8.270 nan 0.000 0.473 114 N N -0.285 118.214 118.700 -0.336 0.000 2.457 114 N HA 0.281 5.020 4.740 -0.001 0.000 0.290 114 N C -0.841 174.792 175.510 0.205 0.000 1.232 114 N CA -0.215 52.718 53.050 -0.194 0.000 0.852 114 N CB 2.154 40.217 38.487 -0.708 0.000 1.313 114 N HN -0.238 nan 8.380 nan 0.000 0.522 115 T N 0.269 115.025 114.554 0.337 0.000 2.841 115 T HA 0.352 4.701 4.350 -0.001 0.000 0.283 115 T C -0.259 174.592 174.700 0.252 0.000 1.000 115 T CA -0.493 61.773 62.100 0.277 0.000 0.977 115 T CB 1.704 70.657 68.868 0.142 0.000 0.979 115 T HN 0.069 nan 8.240 nan 0.000 0.446 116 V N 2.431 122.343 119.914 -0.004 0.000 2.385 116 V HA 0.182 4.302 4.120 -0.001 0.000 0.269 116 V C 0.998 177.038 176.094 -0.090 0.000 1.043 116 V CA -1.004 61.154 62.300 -0.236 0.000 0.906 116 V CB 0.776 32.343 31.823 -0.427 0.000 0.995 116 V HN 1.149 nan 8.190 nan 0.000 0.467 117 C N 5.908 125.178 119.300 -0.051 0.000 2.517 117 C HA 0.041 4.500 4.460 -0.001 0.000 0.403 117 C C 2.355 177.324 174.990 -0.035 0.000 1.467 117 C CA 0.669 59.679 59.018 -0.014 0.000 1.542 117 C CB -0.427 27.318 27.740 0.008 0.000 2.482 117 C HN 1.143 nan 8.230 nan 0.000 0.610 118 T N 3.160 117.703 114.554 -0.018 0.000 2.881 118 T HA -0.119 4.230 4.350 -0.001 0.000 0.270 118 T C 1.410 176.101 174.700 -0.014 0.000 1.068 118 T CA 1.993 64.082 62.100 -0.018 0.000 1.131 118 T CB -0.198 68.666 68.868 -0.006 0.000 0.871 118 T HN 0.625 nan 8.240 nan 0.000 0.479 119 V N 1.701 121.610 119.914 -0.009 0.000 2.278 119 V HA -0.044 4.075 4.120 -0.001 0.000 0.238 119 V C 3.189 179.278 176.094 -0.008 0.000 1.039 119 V CA 1.429 63.726 62.300 -0.005 0.000 1.017 119 V CB -0.782 31.042 31.823 0.002 0.000 0.657 119 V HN 0.879 nan 8.190 nan 0.000 0.462 120 C N 0.605 119.901 119.300 -0.007 0.000 2.626 120 C HA 0.522 4.981 4.460 -0.001 0.000 0.266 120 C C 1.974 176.949 174.990 -0.024 0.000 1.317 120 C CA -0.329 58.685 59.018 -0.007 0.000 1.716 120 C CB -0.948 26.797 27.740 0.007 0.000 1.819 120 C HN 1.019 nan 8.230 nan 0.000 0.578 121 G N 0.864 109.636 108.800 -0.046 0.000 2.168 121 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 121 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 121 G C -0.102 174.714 174.900 -0.140 0.000 0.997 121 G CA 0.986 46.034 45.100 -0.087 0.000 0.708 121 G HN 0.667 nan 8.290 nan 0.000 0.520 122 M N -1.590 117.950 119.600 -0.100 0.000 2.705 122 M HA 0.540 5.020 4.480 -0.001 0.000 0.311 122 M C -0.035 176.225 176.300 -0.067 0.000 1.214 122 M CA -1.044 54.200 55.300 -0.093 0.000 0.920 122 M CB 1.253 33.877 32.600 0.040 0.000 1.687 122 M HN 0.143 nan 8.290 nan 0.000 0.481 123 W N 1.774 123.183 121.300 0.181 0.000 2.322 123 W HA 0.090 4.750 4.660 -0.001 0.000 0.328 123 W C 0.296 176.954 176.519 0.231 0.000 1.395 123 W CA -0.056 57.432 57.345 0.239 0.000 1.267 123 W CB -0.011 29.679 29.460 0.383 0.000 1.259 123 W HN 0.355 nan 8.180 nan 0.000 0.560 124 K N 2.500 123.148 120.400 0.413 0.000 2.419 124 K HA 0.258 4.578 4.320 -0.001 0.000 0.282 124 K C 0.959 177.721 176.600 0.270 0.000 1.056 124 K CA 1.478 57.917 56.287 0.253 0.000 1.035 124 K CB 0.079 32.688 32.500 0.183 0.000 0.921 124 K HN 0.662 nan 8.250 nan 0.000 0.472 125 G N 3.342 112.218 108.800 0.126 0.000 2.232 125 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.226 125 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.226 125 G C -0.372 174.340 174.900 -0.312 0.000 0.996 125 G CA 0.009 45.037 45.100 -0.120 0.000 0.626 125 G HN 0.530 nan 8.290 nan 0.000 0.509 126 Y N 0.073 120.513 120.300 0.234 0.000 2.490 126 Y HA 0.518 5.068 4.550 -0.001 0.000 0.346 126 Y C 1.269 177.309 175.900 0.233 0.000 1.023 126 Y CA -0.111 58.133 58.100 0.239 0.000 1.142 126 Y CB 1.167 39.817 38.460 0.316 0.000 1.126 126 Y HN 0.996 nan 8.280 nan 0.000 0.647 127 G N -0.882 108.065 108.800 0.245 0.000 2.352 127 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.204 127 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.204 127 G C 0.340 175.317 174.900 0.129 0.000 1.004 127 G CA -0.423 44.786 45.100 0.183 0.000 0.648 127 G HN 0.563 nan 8.290 nan 0.000 0.491 128 C N 1.852 121.236 119.300 0.140 0.000 2.665 128 C HA 0.583 5.043 4.460 -0.001 0.000 0.416 128 C C 1.736 176.762 174.990 0.060 0.000 1.305 128 C CA 1.446 60.518 59.018 0.090 0.000 1.903 128 C CB -0.484 27.314 27.740 0.097 0.000 2.704 128 C HN 1.909 nan 8.230 nan 0.000 0.629 129 S N 0.000 115.725 115.700 0.042 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.218 58.200 0.030 0.000 1.107 129 S CB 0.000 63.215 63.200 0.025 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517