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 3gpa_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.912 176.870 0.069 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.089 42.059 0.050 0.000 0.961 2 Q N 3.689 123.545 119.800 0.092 0.000 2.553 2 Q HA 0.689 5.028 4.340 -0.000 0.000 0.293 2 Q C -1.331 174.720 176.000 0.086 0.000 1.038 2 Q CA -1.166 54.683 55.803 0.077 0.000 0.777 2 Q CB 3.000 31.778 28.738 0.067 0.000 1.487 2 Q HN 0.496 nan 8.270 nan 0.000 0.426 3 R N 0.100 120.639 120.500 0.065 0.000 2.740 3 R HA 0.722 5.062 4.340 -0.000 0.000 0.282 3 R C -0.863 175.471 176.300 0.057 0.000 0.969 3 R CA -0.595 55.543 56.100 0.063 0.000 0.918 3 R CB 2.332 32.657 30.300 0.042 0.000 1.175 3 R HN 0.545 nan 8.270 nan 0.000 0.464 4 T N 1.168 115.761 114.554 0.065 0.000 2.883 4 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 4 T C -1.647 173.123 174.700 0.118 0.000 1.117 4 T CA -0.685 61.458 62.100 0.071 0.000 1.006 4 T CB 1.536 70.412 68.868 0.013 0.000 1.191 4 T HN 0.378 nan 8.240 nan 0.000 0.508 5 L N 3.692 125.011 121.223 0.160 0.000 2.282 5 L HA 0.828 5.168 4.340 -0.000 0.000 0.288 5 L C -1.169 175.839 176.870 0.231 0.000 1.033 5 L CA -0.353 54.617 54.840 0.216 0.000 0.807 5 L CB 1.203 43.447 42.059 0.308 0.000 1.209 5 L HN 0.444 nan 8.230 nan 0.000 0.423 6 V N 6.253 126.289 119.914 0.202 0.000 2.555 6 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 6 V C -0.160 175.978 176.094 0.074 0.000 1.038 6 V CA -0.578 61.839 62.300 0.196 0.000 0.887 6 V CB 1.846 33.840 31.823 0.284 0.000 0.991 6 V HN 0.606 nan 8.190 nan 0.000 0.434 7 L N 5.204 126.458 121.223 0.051 0.000 2.329 7 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 7 L C -0.770 176.104 176.870 0.007 0.000 1.014 7 L CA -0.739 54.022 54.840 -0.131 0.000 0.814 7 L CB 1.841 43.679 42.059 -0.368 0.000 1.257 7 L HN 0.372 nan 8.230 nan 0.000 0.424 8 I N 3.152 123.738 120.570 0.025 0.000 2.304 8 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 8 I C 0.374 176.567 176.117 0.126 0.000 1.018 8 I CA -0.413 60.939 61.300 0.087 0.000 1.260 8 I CB 1.021 39.082 38.000 0.100 0.000 1.390 8 I HN 0.580 nan 8.210 nan 0.000 0.475 9 K N 7.475 127.939 120.400 0.106 0.000 2.107 9 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 9 K C -1.527 175.161 176.600 0.147 0.000 1.012 9 K CA -1.316 55.003 56.287 0.053 0.000 0.920 9 K CB 0.506 33.071 32.500 0.107 0.000 1.033 9 K HN 0.203 nan 8.250 nan 0.000 0.478 10 P HA -0.190 nan 4.420 nan 0.000 0.222 10 P C 0.367 177.827 177.300 0.267 0.000 1.147 10 P CA 1.199 64.347 63.100 0.081 0.000 0.790 10 P CB 0.070 31.645 31.700 -0.209 0.000 0.780 11 D N -0.213 120.387 120.400 0.334 0.000 2.219 11 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 11 D C 1.739 178.150 176.300 0.186 0.000 0.970 11 D CA 1.231 55.412 54.000 0.302 0.000 0.851 11 D CB -0.989 40.000 40.800 0.315 0.000 0.943 11 D HN 0.104 nan 8.370 nan 0.000 0.488 12 A N 0.285 123.195 122.820 0.150 0.000 1.933 12 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 12 A C 2.024 179.551 177.584 -0.095 0.000 1.175 12 A CA 0.961 52.990 52.037 -0.014 0.000 0.628 12 A CB -1.030 17.900 19.000 -0.118 0.000 0.814 12 A HN 0.196 nan 8.150 nan 0.000 0.444 13 F N -0.147 119.846 119.950 0.072 0.000 2.146 13 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 13 F C 2.354 178.194 175.800 0.067 0.000 1.096 13 F CA 1.522 59.568 58.000 0.077 0.000 1.275 13 F CB -0.474 38.581 39.000 0.092 0.000 1.008 13 F HN 0.325 nan 8.300 nan 0.000 0.480 14 E N 0.970 121.318 120.200 0.247 0.000 2.118 14 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 14 E C 1.755 178.416 176.600 0.103 0.000 0.992 14 E CA 1.508 58.004 56.400 0.160 0.000 0.804 14 E CB -0.146 29.646 29.700 0.153 0.000 0.741 14 E HN 0.286 nan 8.360 nan 0.000 0.458 15 R N -0.460 120.088 120.500 0.079 0.000 2.359 15 R HA 0.261 4.600 4.340 -0.000 0.000 0.231 15 R C -0.146 176.165 176.300 0.018 0.000 0.913 15 R CA 0.627 56.753 56.100 0.043 0.000 1.075 15 R CB 0.327 30.649 30.300 0.035 0.000 1.087 15 R HN -0.028 nan 8.270 nan 0.000 0.515 16 S N 0.641 116.347 115.700 0.010 0.000 3.706 16 S HA -0.126 4.344 4.470 -0.000 0.000 0.363 16 S C 0.351 174.922 174.600 -0.049 0.000 0.999 16 S CA 0.449 58.637 58.200 -0.019 0.000 1.143 16 S CB -1.353 61.849 63.200 0.003 0.000 0.902 16 S HN 0.397 nan 8.310 nan 0.000 0.476 17 L N -0.663 120.511 121.223 -0.082 0.000 2.959 17 L HA 0.182 4.522 4.340 -0.000 0.000 0.259 17 L C 1.856 178.656 176.870 -0.118 0.000 1.185 17 L CA -0.110 54.685 54.840 -0.074 0.000 0.998 17 L CB 0.255 42.288 42.059 -0.043 0.000 1.337 17 L HN 0.317 nan 8.230 nan 0.000 0.555 18 V N 0.807 120.594 119.914 -0.211 0.000 2.252 18 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 18 V C 2.753 178.779 176.094 -0.114 0.000 1.056 18 V CA 2.360 64.507 62.300 -0.256 0.000 1.022 18 V CB -0.752 30.821 31.823 -0.417 0.000 0.641 18 V HN 0.568 nan 8.190 nan 0.000 0.445 19 A N -0.235 122.537 122.820 -0.080 0.000 1.930 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 19 A C 2.184 179.756 177.584 -0.020 0.000 1.175 19 A CA 1.901 53.918 52.037 -0.033 0.000 0.627 19 A CB -0.516 18.469 19.000 -0.025 0.000 0.815 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 E N 0.545 120.728 120.200 -0.029 0.000 2.058 20 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 20 E C 1.651 178.242 176.600 -0.014 0.000 0.997 20 E CA 1.849 58.237 56.400 -0.019 0.000 0.801 20 E CB -0.433 29.254 29.700 -0.022 0.000 0.746 20 E HN 0.640 nan 8.360 nan 0.000 0.450 21 I N -0.158 120.399 120.570 -0.020 0.000 2.142 21 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 21 I C 2.598 178.719 176.117 0.008 0.000 1.078 21 I CA 1.364 62.658 61.300 -0.010 0.000 1.343 21 I CB -0.312 37.681 38.000 -0.012 0.000 1.046 21 I HN 0.190 nan 8.210 nan 0.000 0.405 22 M N 0.294 119.913 119.600 0.032 0.000 2.159 22 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 22 M C 2.334 178.672 176.300 0.063 0.000 1.063 22 M CA 1.933 57.287 55.300 0.091 0.000 1.110 22 M CB -0.820 31.847 32.600 0.112 0.000 1.374 22 M HN 0.399 nan 8.290 nan 0.000 0.411 23 G N -0.037 108.782 108.800 0.032 0.000 2.422 23 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 23 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 23 G C 1.651 176.558 174.900 0.012 0.000 1.140 23 G CA 0.414 45.529 45.100 0.024 0.000 0.775 23 G HN 0.371 nan 8.290 nan 0.000 0.545 24 R N -0.326 120.174 120.500 -0.001 0.000 2.092 24 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 24 R C 2.486 178.779 176.300 -0.012 0.000 1.119 24 R CA 0.880 56.975 56.100 -0.007 0.000 0.970 24 R CB -0.267 30.025 30.300 -0.014 0.000 0.864 24 R HN 0.385 nan 8.270 nan 0.000 0.440 25 I N 0.223 120.763 120.570 -0.050 0.000 2.286 25 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 25 I C 2.491 178.610 176.117 0.004 0.000 1.104 25 I CA 1.159 62.395 61.300 -0.108 0.000 1.397 25 I CB -0.225 37.514 38.000 -0.434 0.000 1.072 25 I HN 0.240 nan 8.210 nan 0.000 0.417 26 E N 1.573 121.790 120.200 0.028 0.000 2.110 26 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 26 E C 1.969 178.586 176.600 0.030 0.000 0.988 26 E CA 1.209 57.650 56.400 0.068 0.000 0.804 26 E CB 0.134 29.881 29.700 0.079 0.000 0.745 26 E HN 0.373 nan 8.360 nan 0.000 0.458 27 K N 0.167 120.577 120.400 0.016 0.000 2.365 27 K HA -0.071 4.249 4.320 -0.000 0.000 0.199 27 K C 1.750 178.338 176.600 -0.020 0.000 1.045 27 K CA 0.542 56.827 56.287 -0.002 0.000 0.962 27 K CB 0.075 32.575 32.500 -0.000 0.000 0.759 27 K HN -0.022 nan 8.250 nan 0.000 0.469 28 K N 1.075 121.471 120.400 -0.006 0.000 2.417 28 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 28 K C -0.066 176.379 176.600 -0.258 0.000 1.023 28 K CA 0.111 56.367 56.287 -0.053 0.000 1.122 28 K CB -0.045 32.507 32.500 0.087 0.000 0.850 28 K HN 0.136 nan 8.250 nan 0.000 0.521 29 N N -0.527 118.061 118.700 -0.186 0.000 2.882 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 29 N C -1.115 174.191 175.510 -0.340 0.000 1.079 29 N CA -0.115 52.793 53.050 -0.237 0.000 0.800 29 N CB -0.922 37.407 38.487 -0.263 0.000 1.124 29 N HN 0.030 nan 8.380 nan 0.000 0.557 30 F N 1.360 121.296 119.950 -0.023 0.000 2.384 30 F HA 0.402 4.929 4.527 -0.000 0.000 0.338 30 F C 0.960 176.835 175.800 0.125 0.000 1.103 30 F CA -0.017 57.991 58.000 0.013 0.000 1.157 30 F CB 0.814 39.752 39.000 -0.104 0.000 1.167 30 F HN -0.242 nan 8.300 nan 0.000 0.529 31 K N 3.598 124.217 120.400 0.364 0.000 2.207 31 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 31 K C -0.575 176.184 176.600 0.266 0.000 0.941 31 K CA -0.599 55.843 56.287 0.258 0.000 0.825 31 K CB 2.238 34.816 32.500 0.131 0.000 1.119 31 K HN 0.548 nan 8.250 nan 0.000 0.430 32 I N 2.429 123.072 120.570 0.123 0.000 2.452 32 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 32 I C 1.385 177.453 176.117 -0.082 0.000 1.079 32 I CA -0.172 61.068 61.300 -0.100 0.000 1.387 32 I CB 0.694 38.620 38.000 -0.123 0.000 1.404 32 I HN 0.271 nan 8.210 nan 0.000 0.522 33 V N 4.395 124.225 119.914 -0.141 0.000 2.672 33 V HA 0.028 4.147 4.120 -0.000 0.000 0.242 33 V C 0.695 176.676 176.094 -0.188 0.000 1.059 33 V CA 1.001 63.225 62.300 -0.126 0.000 1.081 33 V CB 0.224 31.974 31.823 -0.121 0.000 0.752 33 V HN 0.903 nan 8.190 nan 0.000 0.472 34 S N -0.769 114.745 115.700 -0.310 0.000 2.596 34 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 34 S C -0.946 173.497 174.600 -0.261 0.000 1.155 34 S CA -0.645 57.363 58.200 -0.319 0.000 0.827 34 S CB 2.661 65.571 63.200 -0.482 0.000 1.130 34 S HN 0.197 nan 8.310 nan 0.000 0.467 35 M N 1.150 120.770 119.600 0.033 0.000 2.325 35 M HA 0.495 4.975 4.480 -0.000 0.000 0.285 35 M C -2.476 173.988 176.300 0.273 0.000 1.119 35 M CA -0.233 55.181 55.300 0.191 0.000 0.959 35 M CB 1.781 34.405 32.600 0.040 0.000 1.737 35 M HN 0.832 nan 8.290 nan 0.000 0.486 36 K N 3.469 124.034 120.400 0.274 0.000 2.371 36 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 36 K C -1.765 174.803 176.600 -0.053 0.000 0.934 36 K CA -0.650 55.617 56.287 -0.034 0.000 0.798 36 K CB 2.897 35.175 32.500 -0.370 0.000 1.204 36 K HN 0.604 nan 8.250 nan 0.000 0.427 37 F N 2.102 121.887 119.950 -0.275 0.000 2.427 37 F HA 0.437 4.964 4.527 -0.000 0.000 0.346 37 F C -1.465 174.145 175.800 -0.316 0.000 1.120 37 F CA -0.627 57.281 58.000 -0.154 0.000 1.033 37 F CB 0.735 39.701 39.000 -0.057 0.000 1.126 37 F HN 0.455 nan 8.300 nan 0.000 0.462 38 W N 5.364 126.166 121.300 -0.831 0.000 2.362 38 W HA 0.337 4.997 4.660 -0.000 0.000 0.316 38 W C 1.056 176.942 176.519 -1.056 0.000 1.024 38 W CA -0.651 56.289 57.345 -0.675 0.000 1.270 38 W CB 1.521 30.763 29.460 -0.364 0.000 1.273 38 W HN 0.644 nan 8.180 nan 0.000 0.424 39 S N 1.284 116.613 115.700 -0.619 0.000 2.419 39 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 39 S C 0.594 175.029 174.600 -0.276 0.000 1.016 39 S CA 0.882 58.822 58.200 -0.433 0.000 0.974 39 S CB 0.112 63.276 63.200 -0.060 0.000 0.786 39 S HN 0.485 nan 8.310 nan 0.000 0.492 40 K N 0.486 120.792 120.400 -0.157 0.000 2.651 40 K HA 0.527 4.847 4.320 -0.000 0.000 0.259 40 K C -1.256 175.318 176.600 -0.043 0.000 1.017 40 K CA -0.318 55.898 56.287 -0.117 0.000 0.897 40 K CB 1.465 33.916 32.500 -0.081 0.000 1.262 40 K HN 0.231 nan 8.250 nan 0.000 0.460 41 A N 4.914 127.667 122.820 -0.112 0.000 2.520 41 A HA 0.319 4.638 4.320 -0.000 0.000 0.245 41 A C -2.242 175.250 177.584 -0.154 0.000 1.072 41 A CA -0.828 51.098 52.037 -0.185 0.000 0.761 41 A CB -0.401 18.408 19.000 -0.319 0.000 1.004 41 A HN 0.453 nan 8.150 nan 0.000 0.499 42 P HA 0.005 nan 4.420 nan 0.000 0.262 42 P C 0.903 178.099 177.300 -0.173 0.000 1.182 42 P CA 0.061 63.082 63.100 -0.132 0.000 0.761 42 P CB 0.402 32.024 31.700 -0.131 0.000 0.795 43 R N 3.937 124.367 120.500 -0.117 0.000 2.096 43 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 43 R C 1.924 178.159 176.300 -0.107 0.000 1.127 43 R CA 1.738 57.776 56.100 -0.104 0.000 0.968 43 R CB -0.338 29.920 30.300 -0.070 0.000 0.861 43 R HN 0.618 nan 8.270 nan 0.000 0.440 44 N N 0.610 119.243 118.700 -0.112 0.000 2.120 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 44 N C 1.740 177.140 175.510 -0.183 0.000 1.024 44 N CA 1.113 54.099 53.050 -0.107 0.000 0.852 44 N CB -0.424 38.005 38.487 -0.097 0.000 1.003 44 N HN 0.103 nan 8.380 nan 0.000 0.424 45 L N 1.262 122.293 121.223 -0.320 0.000 2.042 45 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 45 L C 2.513 179.102 176.870 -0.467 0.000 1.076 45 L CA 1.052 55.541 54.840 -0.586 0.000 0.749 45 L CB -0.813 40.662 42.059 -0.974 0.000 0.893 45 L HN 0.184 nan 8.230 nan 0.000 0.432 46 I N -0.639 119.782 120.570 -0.248 0.000 2.202 46 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 46 I C 2.434 178.612 176.117 0.102 0.000 1.091 46 I CA 1.135 62.419 61.300 -0.027 0.000 1.368 46 I CB -1.088 36.900 38.000 -0.020 0.000 1.058 46 I HN 0.396 nan 8.210 nan 0.000 0.410 47 E N 0.462 120.703 120.200 0.068 0.000 2.077 47 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 47 E C 2.181 178.926 176.600 0.241 0.000 0.989 47 E CA 1.095 57.647 56.400 0.254 0.000 0.800 47 E CB -0.105 29.740 29.700 0.241 0.000 0.746 47 E HN 0.593 nan 8.360 nan 0.000 0.452 48 Q N -0.112 119.720 119.800 0.054 0.000 2.020 48 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 48 Q C 2.192 178.197 176.000 0.009 0.000 0.982 48 Q CA 1.742 57.542 55.803 -0.006 0.000 0.838 48 Q CB -0.431 28.233 28.738 -0.122 0.000 0.899 48 Q HN 0.420 nan 8.270 nan 0.000 0.423 49 H N -0.281 118.705 119.070 -0.139 0.000 2.357 49 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 49 H C 0.515 175.765 175.328 -0.128 0.000 1.108 49 H CA 1.684 57.629 56.048 -0.172 0.000 1.273 49 H CB -0.042 29.605 29.762 -0.191 0.000 1.367 49 H HN 0.285 nan 8.280 nan 0.000 0.498 50 Y N 0.959 121.396 120.300 0.228 0.000 2.683 50 Y HA 0.086 4.636 4.550 -0.000 0.000 0.297 50 Y C 1.798 177.926 175.900 0.380 0.000 1.147 50 Y CA -0.371 57.927 58.100 0.329 0.000 1.274 50 Y CB 0.247 38.932 38.460 0.374 0.000 1.143 50 Y HN 0.325 nan 8.280 nan 0.000 0.527 51 K N 0.051 120.621 120.400 0.283 0.000 2.089 51 K HA -0.317 4.003 4.320 -0.000 0.000 0.210 51 K C 1.589 178.219 176.600 0.050 0.000 1.048 51 K CA 2.235 58.590 56.287 0.112 0.000 0.926 51 K CB -0.197 32.320 32.500 0.028 0.000 0.714 51 K HN 0.223 nan 8.250 nan 0.000 0.448 52 E N 1.087 121.346 120.200 0.099 0.000 2.209 52 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 52 E C 1.132 177.640 176.600 -0.154 0.000 0.993 52 E CA 1.370 57.743 56.400 -0.046 0.000 0.819 52 E CB -0.078 29.575 29.700 -0.080 0.000 0.745 52 E HN 0.579 nan 8.360 nan 0.000 0.477 53 H N -1.166 117.961 119.070 0.095 0.000 2.549 53 H HA 0.173 4.729 4.556 -0.000 0.000 0.279 53 H C 1.671 176.864 175.328 -0.225 0.000 1.018 53 H CA 0.664 56.747 56.048 0.058 0.000 1.175 53 H CB 0.447 30.384 29.762 0.292 0.000 1.485 53 H HN 0.233 nan 8.280 nan 0.000 0.543 54 S N 0.790 116.211 115.700 -0.465 0.000 2.440 54 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 54 S C 1.406 175.601 174.600 -0.675 0.000 1.010 54 S CA 1.165 58.638 58.200 -1.210 0.000 0.972 54 S CB -0.093 62.588 63.200 -0.866 0.000 0.774 54 S HN 0.427 nan 8.310 nan 0.000 0.501 55 E N 0.523 120.511 120.200 -0.354 0.000 2.481 55 E HA 0.177 4.527 4.350 -0.000 0.000 0.198 55 E C 0.129 176.618 176.600 -0.185 0.000 1.027 55 E CA -0.174 56.092 56.400 -0.223 0.000 0.900 55 E CB 0.229 29.832 29.700 -0.161 0.000 0.993 55 E HN 0.487 nan 8.360 nan 0.000 0.482 56 Q N 0.182 119.836 119.800 -0.245 0.000 2.312 56 Q HA 0.114 4.454 4.340 -0.000 0.000 0.236 56 Q C 1.272 177.092 176.000 -0.300 0.000 0.965 56 Q CA 0.082 55.681 55.803 -0.340 0.000 0.894 56 Q CB 1.387 29.692 28.738 -0.723 0.000 1.225 56 Q HN 0.151 nan 8.270 nan 0.000 0.478 57 S N 0.413 115.986 115.700 -0.211 0.000 2.419 57 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 57 S C 1.460 176.054 174.600 -0.009 0.000 1.016 57 S CA 1.539 59.706 58.200 -0.056 0.000 0.974 57 S CB -0.504 62.714 63.200 0.031 0.000 0.786 57 S HN 0.695 nan 8.310 nan 0.000 0.492 58 Y N -0.867 119.487 120.300 0.090 0.000 2.466 58 Y HA 0.471 5.021 4.550 -0.000 0.000 0.272 58 Y C 1.583 177.523 175.900 0.067 0.000 1.169 58 Y CA -1.489 56.643 58.100 0.053 0.000 1.285 58 Y CB -0.896 37.572 38.460 0.015 0.000 1.078 58 Y HN 0.181 nan 8.280 nan 0.000 0.523 59 F N 2.366 122.195 119.950 -0.201 0.000 2.065 59 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 59 F C 1.841 177.651 175.800 0.016 0.000 1.112 59 F CA 2.170 60.117 58.000 -0.088 0.000 1.212 59 F CB -0.248 38.681 39.000 -0.118 0.000 0.975 59 F HN 0.049 nan 8.300 nan 0.000 0.476 60 N N 0.671 119.344 118.700 -0.044 0.000 2.120 60 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 60 N C 1.399 176.845 175.510 -0.105 0.000 1.024 60 N CA 1.611 54.583 53.050 -0.130 0.000 0.852 60 N CB -0.713 37.785 38.487 0.019 0.000 1.003 60 N HN 0.390 nan 8.380 nan 0.000 0.424 61 D N 0.748 121.137 120.400 -0.018 0.000 2.144 61 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 61 D C 2.062 178.374 176.300 0.020 0.000 0.984 61 D CA 0.303 54.312 54.000 0.014 0.000 0.834 61 D CB -0.294 40.534 40.800 0.047 0.000 0.955 61 D HN 0.131 nan 8.370 nan 0.000 0.465 62 L N 0.619 121.840 121.223 -0.004 0.000 2.017 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 62 L C 2.179 179.010 176.870 -0.065 0.000 1.073 62 L CA 1.652 56.478 54.840 -0.023 0.000 0.745 62 L CB -0.602 41.390 42.059 -0.111 0.000 0.894 62 L HN 0.043 nan 8.230 nan 0.000 0.432 63 C N -0.208 118.953 119.300 -0.231 0.000 2.440 63 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 63 C C 2.354 177.276 174.990 -0.112 0.000 1.295 63 C CA 0.573 59.463 59.018 -0.213 0.000 1.738 63 C CB -1.133 26.374 27.740 -0.389 0.000 1.987 63 C HN 0.583 nan 8.230 nan 0.000 0.492 64 D N 0.259 120.617 120.400 -0.070 0.000 2.104 64 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 64 D C 1.744 178.066 176.300 0.036 0.000 0.994 64 D CA 1.184 55.173 54.000 -0.018 0.000 0.830 64 D CB -0.598 40.205 40.800 0.006 0.000 0.959 64 D HN 0.597 nan 8.370 nan 0.000 0.452 65 F N 0.834 120.744 119.950 -0.068 0.000 2.095 65 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 65 F C 2.118 177.894 175.800 -0.042 0.000 1.104 65 F CA 1.131 59.102 58.000 -0.049 0.000 1.232 65 F CB -0.012 38.957 39.000 -0.053 0.000 0.987 65 F HN -0.176 nan 8.300 nan 0.000 0.475 66 M N -0.186 119.189 119.600 -0.376 0.000 2.557 66 M HA -0.045 4.435 4.480 -0.000 0.000 0.259 66 M C 1.601 177.702 176.300 -0.332 0.000 1.086 66 M CA 0.654 55.663 55.300 -0.485 0.000 1.096 66 M CB -0.587 31.897 32.600 -0.193 0.000 1.424 66 M HN 0.158 nan 8.290 nan 0.000 0.488 67 V N -0.021 119.758 119.914 -0.225 0.000 3.578 67 V HA 0.004 4.124 4.120 -0.000 0.000 0.290 67 V C 1.848 177.860 176.094 -0.137 0.000 1.376 67 V CA 0.853 63.053 62.300 -0.165 0.000 1.083 67 V CB 0.033 31.787 31.823 -0.115 0.000 0.911 67 V HN 0.503 nan 8.190 nan 0.000 0.433 68 S N -0.505 115.111 115.700 -0.140 0.000 2.603 68 S HA 0.373 4.843 4.470 -0.000 0.000 0.220 68 S C 0.807 175.363 174.600 -0.072 0.000 0.967 68 S CA 0.506 58.669 58.200 -0.062 0.000 0.920 68 S CB 0.381 63.600 63.200 0.032 0.000 0.773 68 S HN 0.637 nan 8.310 nan 0.000 0.529 69 G N 0.420 109.132 108.800 -0.145 0.000 2.488 69 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 69 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 69 G C -3.599 171.126 174.900 -0.291 0.000 1.339 69 G CA -1.200 43.808 45.100 -0.154 0.000 0.803 69 G HN 0.057 nan 8.290 nan 0.000 0.482 70 P HA 0.489 nan 4.420 nan 0.000 0.272 70 P C -0.285 176.576 177.300 -0.732 0.000 1.230 70 P CA -0.170 62.461 63.100 -0.781 0.000 0.788 70 P CB 0.781 31.755 31.700 -1.211 0.000 0.949 71 I N -2.295 117.942 120.570 -0.555 0.000 2.969 71 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 71 I C -1.151 174.957 176.117 -0.016 0.000 1.149 71 I CA -1.272 59.902 61.300 -0.210 0.000 1.008 71 I CB 2.208 40.041 38.000 -0.279 0.000 1.232 71 I HN 0.071 nan 8.210 nan 0.000 0.435 72 I N 2.946 123.640 120.570 0.205 0.000 2.433 72 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 72 I C -0.278 175.865 176.117 0.043 0.000 1.001 72 I CA -0.494 60.950 61.300 0.240 0.000 1.119 72 I CB 2.245 40.462 38.000 0.362 0.000 1.289 72 I HN 0.773 nan 8.210 nan 0.000 0.438 73 S N 7.016 122.756 115.700 0.066 0.000 2.451 73 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 73 S C -0.670 174.074 174.600 0.239 0.000 1.116 73 S CA -0.667 57.498 58.200 -0.059 0.000 1.093 73 S CB 1.252 64.288 63.200 -0.273 0.000 1.017 73 S HN 0.446 nan 8.310 nan 0.000 0.482 74 I N 2.202 122.852 120.570 0.134 0.000 2.582 74 I HA 0.407 4.576 4.170 -0.000 0.000 0.292 74 I C -1.035 175.006 176.117 -0.127 0.000 1.066 74 I CA -1.248 60.024 61.300 -0.047 0.000 1.053 74 I CB 2.373 40.184 38.000 -0.316 0.000 1.241 74 I HN 0.381 nan 8.210 nan 0.000 0.421 75 V N 6.044 125.762 119.914 -0.326 0.000 2.350 75 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 75 V C -0.751 175.176 176.094 -0.279 0.000 1.028 75 V CA -0.465 61.675 62.300 -0.267 0.000 0.860 75 V CB 0.716 32.311 31.823 -0.380 0.000 0.990 75 V HN 0.438 nan 8.190 nan 0.000 0.453 76 Y N 2.890 123.173 120.300 -0.029 0.000 2.387 76 Y HA 0.560 5.110 4.550 -0.000 0.000 0.330 76 Y C 0.424 176.340 175.900 0.027 0.000 1.133 76 Y CA -0.382 57.719 58.100 0.001 0.000 1.152 76 Y CB 1.738 40.175 38.460 -0.038 0.000 1.215 76 Y HN 0.617 nan 8.280 nan 0.000 0.466 77 E N 1.517 121.890 120.200 0.288 0.000 2.248 77 E HA 0.720 5.070 4.350 -0.000 0.000 0.267 77 E C -0.810 176.003 176.600 0.355 0.000 0.877 77 E CA -0.651 55.887 56.400 0.230 0.000 0.759 77 E CB 1.889 31.666 29.700 0.129 0.000 1.182 77 E HN 0.863 nan 8.360 nan 0.000 0.418 78 G N 1.314 110.323 108.800 0.348 0.000 2.322 78 G HA2 0.128 4.088 3.960 -0.000 0.000 0.295 78 G HA3 0.128 4.088 3.960 -0.000 0.000 0.295 78 G C -1.083 173.986 174.900 0.281 0.000 1.369 78 G CA -0.780 44.508 45.100 0.313 0.000 0.821 78 G HN 0.390 nan 8.290 nan 0.000 0.536 79 T N 1.049 115.690 114.554 0.145 0.000 2.829 79 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 79 T C 0.632 175.461 174.700 0.216 0.000 0.970 79 T CA 1.724 63.896 62.100 0.121 0.000 1.168 79 T CB 0.666 69.552 68.868 0.030 0.000 0.911 79 T HN 1.076 nan 8.240 nan 0.000 0.535 80 D N 1.554 122.047 120.400 0.156 0.000 2.837 80 D HA -0.248 4.392 4.640 -0.000 0.000 0.230 80 D C 1.200 177.591 176.300 0.152 0.000 1.152 80 D CA 0.841 54.921 54.000 0.133 0.000 0.736 80 D CB -1.049 39.819 40.800 0.114 0.000 1.084 80 D HN 0.680 nan 8.370 nan 0.000 0.429 81 A N -0.132 122.786 122.820 0.163 0.000 1.883 81 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 81 A C 2.441 179.902 177.584 -0.205 0.000 1.186 81 A CA 1.658 53.648 52.037 -0.079 0.000 0.624 81 A CB -0.521 18.465 19.000 -0.024 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.444 82 I N -0.674 119.854 120.570 -0.071 0.000 2.091 82 I HA -0.277 3.893 4.170 -0.000 0.000 0.239 82 I C 2.900 178.972 176.117 -0.075 0.000 1.061 82 I CA 1.892 63.154 61.300 -0.063 0.000 1.317 82 I CB -0.542 37.452 38.000 -0.010 0.000 1.031 82 I HN 0.468 nan 8.210 nan 0.000 0.401 83 S N 0.578 116.257 115.700 -0.035 0.000 2.368 83 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 83 S C 2.113 176.691 174.600 -0.038 0.000 1.030 83 S CA 1.220 59.405 58.200 -0.024 0.000 0.999 83 S CB -0.076 63.127 63.200 0.005 0.000 0.844 83 S HN 0.221 nan 8.310 nan 0.000 0.459 84 K N 0.967 121.348 120.400 -0.032 0.000 2.097 84 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 84 K C 2.038 178.568 176.600 -0.116 0.000 1.049 84 K CA 1.182 57.468 56.287 -0.002 0.000 0.933 84 K CB -0.617 32.001 32.500 0.197 0.000 0.717 84 K HN 0.508 nan 8.250 nan 0.000 0.442 85 I N 0.418 120.815 120.570 -0.288 0.000 2.406 85 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 85 I C 2.539 178.552 176.117 -0.174 0.000 1.122 85 I CA 0.451 61.559 61.300 -0.321 0.000 1.431 85 I CB -0.106 37.609 38.000 -0.474 0.000 1.087 85 I HN 0.075 nan 8.210 nan 0.000 0.424 86 R N 1.047 121.467 120.500 -0.133 0.000 2.103 86 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 86 R C 2.353 178.617 176.300 -0.060 0.000 1.142 86 R CA 1.604 57.651 56.100 -0.087 0.000 0.960 86 R CB -0.424 29.838 30.300 -0.063 0.000 0.858 86 R HN 0.384 nan 8.270 nan 0.000 0.439 87 R N -0.089 120.382 120.500 -0.049 0.000 2.075 87 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 87 R C 2.279 178.563 176.300 -0.027 0.000 1.126 87 R CA 0.850 56.935 56.100 -0.026 0.000 0.963 87 R CB -0.352 29.943 30.300 -0.008 0.000 0.858 87 R HN 0.054 nan 8.270 nan 0.000 0.435 88 L N 1.598 122.797 121.223 -0.040 0.000 2.012 88 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 88 L C 2.584 179.429 176.870 -0.042 0.000 1.073 88 L CA 1.753 56.569 54.840 -0.040 0.000 0.748 88 L CB -1.026 40.994 42.059 -0.066 0.000 0.891 88 L HN 0.266 nan 8.230 nan 0.000 0.431 89 Q N -0.729 119.038 119.800 -0.056 0.000 2.061 89 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 89 Q C 1.339 177.325 176.000 -0.023 0.000 0.984 89 Q CA 1.393 57.172 55.803 -0.041 0.000 0.846 89 Q CB -0.163 28.543 28.738 -0.052 0.000 0.902 89 Q HN 0.556 nan 8.270 nan 0.000 0.421 90 G N 1.166 109.952 108.800 -0.022 0.000 2.564 90 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.273 90 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.273 90 G C -0.338 174.558 174.900 -0.007 0.000 1.242 90 G CA 0.322 45.415 45.100 -0.013 0.000 0.951 90 G HN 0.861 nan 8.290 nan 0.000 0.564 91 N N -2.176 116.521 118.700 -0.005 0.000 2.825 91 N HA 0.559 5.299 4.740 -0.000 0.000 0.253 91 N C 0.780 176.286 175.510 -0.007 0.000 1.426 91 N CA -0.386 52.661 53.050 -0.004 0.000 0.851 91 N CB 0.449 38.934 38.487 -0.002 0.000 1.470 91 N HN 0.475 nan 8.380 nan 0.000 0.517 92 I N 0.079 120.643 120.570 -0.010 0.000 2.657 92 I HA -0.109 4.061 4.170 -0.000 0.000 0.261 92 I C 1.278 177.388 176.117 -0.011 0.000 1.212 92 I CA 1.021 62.313 61.300 -0.013 0.000 1.453 92 I CB -1.251 36.737 38.000 -0.020 0.000 1.092 92 I HN 0.584 nan 8.210 nan 0.000 0.452 93 L N -0.262 120.956 121.223 -0.009 0.000 2.554 93 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 93 L C 0.373 177.240 176.870 -0.005 0.000 1.104 93 L CA 0.415 55.251 54.840 -0.007 0.000 0.866 93 L CB -0.124 41.932 42.059 -0.006 0.000 1.047 93 L HN 0.048 nan 8.230 nan 0.000 0.468 94 T N 1.113 115.664 114.554 -0.005 0.000 2.947 94 T HA 0.334 4.684 4.350 -0.000 0.000 0.337 94 T C -2.435 172.263 174.700 -0.004 0.000 1.139 94 T CA -1.378 60.719 62.100 -0.004 0.000 0.992 94 T CB 1.115 69.981 68.868 -0.003 0.000 1.043 94 T HN -0.204 nan 8.240 nan 0.000 0.498 95 P HA 0.313 nan 4.420 nan 0.000 0.268 95 P C 1.208 178.506 177.300 -0.003 0.000 1.208 95 P CA 0.826 63.923 63.100 -0.004 0.000 0.777 95 P CB 0.476 32.174 31.700 -0.004 0.000 0.875 96 G N 0.294 109.092 108.800 -0.004 0.000 2.279 96 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 96 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 96 G C 0.375 175.272 174.900 -0.004 0.000 1.015 96 G CA 0.325 45.424 45.100 -0.003 0.000 0.621 96 G HN 0.853 nan 8.290 nan 0.000 0.506 97 T N -0.971 113.580 114.554 -0.005 0.000 2.912 97 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 97 T C 1.706 176.401 174.700 -0.009 0.000 0.989 97 T CA -0.107 61.988 62.100 -0.008 0.000 0.995 97 T CB 1.707 70.570 68.868 -0.009 0.000 1.077 97 T HN 0.241 nan 8.240 nan 0.000 0.531 98 I N 0.499 121.062 120.570 -0.012 0.000 2.099 98 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 98 I C 3.106 179.221 176.117 -0.004 0.000 1.066 98 I CA 1.497 62.791 61.300 -0.009 0.000 1.324 98 I CB -0.348 37.645 38.000 -0.012 0.000 1.037 98 I HN 0.659 nan 8.210 nan 0.000 0.401 99 R N 0.498 120.996 120.500 -0.003 0.000 2.115 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 99 R C 2.396 178.694 176.300 -0.005 0.000 1.111 99 R CA 1.246 57.346 56.100 -0.001 0.000 0.976 99 R CB -0.628 29.672 30.300 0.001 0.000 0.870 99 R HN 0.496 nan 8.270 nan 0.000 0.445 100 G N 1.036 109.833 108.800 -0.006 0.000 2.402 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G C 0.841 175.737 174.900 -0.006 0.000 1.162 100 G CA 0.800 45.896 45.100 -0.006 0.000 0.777 100 G HN 0.199 nan 8.290 nan 0.000 0.539 101 D N 0.046 120.442 120.400 -0.006 0.000 2.213 101 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 101 D C 2.321 178.618 176.300 -0.005 0.000 0.961 101 D CA 0.580 54.577 54.000 -0.005 0.000 0.853 101 D CB 0.189 40.986 40.800 -0.005 0.000 0.967 101 D HN 0.358 nan 8.370 nan 0.000 0.496 102 L N -0.875 120.346 121.223 -0.004 0.000 2.781 102 L HA 0.424 4.764 4.340 -0.000 0.000 0.245 102 L C 0.627 177.496 176.870 -0.002 0.000 1.118 102 L CA -0.189 54.650 54.840 -0.003 0.000 0.918 102 L CB 0.640 42.698 42.059 -0.002 0.000 1.246 102 L HN -0.171 nan 8.230 nan 0.000 0.526 103 A N 0.137 122.954 122.820 -0.004 0.000 2.423 103 A HA 0.686 5.006 4.320 -0.000 0.000 0.304 103 A C -0.515 177.059 177.584 -0.017 0.000 1.104 103 A CA -0.279 51.753 52.037 -0.007 0.000 0.757 103 A CB 1.352 20.351 19.000 -0.001 0.000 1.313 103 A HN 0.064 nan 8.150 nan 0.000 0.423 104 N N 0.051 118.735 118.700 -0.027 0.000 2.545 104 N HA 0.234 4.974 4.740 -0.000 0.000 0.283 104 N C -1.637 173.844 175.510 -0.049 0.000 1.596 104 N CA -0.015 53.016 53.050 -0.032 0.000 0.862 104 N CB 0.503 38.974 38.487 -0.026 0.000 1.422 104 N HN 0.712 nan 8.380 nan 0.000 0.489 105 D N -0.645 119.717 120.400 -0.064 0.000 2.661 105 D HA 0.216 4.856 4.640 -0.000 0.000 0.228 105 D C 1.086 177.323 176.300 -0.106 0.000 1.210 105 D CA -0.657 53.286 54.000 -0.095 0.000 0.826 105 D CB 1.202 41.922 40.800 -0.132 0.000 1.542 105 D HN -0.020 nan 8.370 nan 0.000 0.447 106 I N 1.378 121.873 120.570 -0.124 0.000 3.059 106 I HA 0.186 4.356 4.170 -0.000 0.000 0.270 106 I C 1.359 177.358 176.117 -0.196 0.000 1.238 106 I CA 1.021 62.237 61.300 -0.140 0.000 1.478 106 I CB -0.537 37.380 38.000 -0.138 0.000 1.097 106 I HN 0.444 nan 8.210 nan 0.000 0.455 107 R N 1.544 121.900 120.500 -0.239 0.000 2.072 107 R HA 0.169 4.509 4.340 -0.000 0.000 0.214 107 R C 0.586 176.658 176.300 -0.380 0.000 1.168 107 R CA 0.338 56.248 56.100 -0.317 0.000 1.020 107 R CB 0.065 30.131 30.300 -0.390 0.000 0.914 107 R HN 0.351 nan 8.270 nan 0.000 0.449 108 E N 2.102 122.015 120.200 -0.477 0.000 1.861 108 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 108 E C -0.865 175.679 176.600 -0.093 0.000 1.137 108 E CA -0.167 55.979 56.400 -0.423 0.000 0.944 108 E CB 0.514 29.935 29.700 -0.464 0.000 1.092 108 E HN 0.428 nan 8.360 nan 0.000 0.420 109 N N 3.745 122.464 118.700 0.031 0.000 2.365 109 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 109 N C 0.633 176.199 175.510 0.093 0.000 1.287 109 N CA -0.352 52.724 53.050 0.044 0.000 0.882 109 N CB 0.132 38.630 38.487 0.019 0.000 1.250 109 N HN 0.459 nan 8.380 nan 0.000 0.507 110 L N -1.808 119.504 121.223 0.147 0.000 3.737 110 L HA -0.275 4.065 4.340 -0.000 0.000 0.370 110 L C 0.017 176.955 176.870 0.113 0.000 0.709 110 L CA 1.701 56.614 54.840 0.122 0.000 2.983 110 L CB -1.022 41.075 42.059 0.062 0.000 0.704 110 L HN 0.462 nan 8.230 nan 0.000 0.728 111 I N -1.146 119.492 120.570 0.113 0.000 2.722 111 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 111 I C -0.659 175.552 176.117 0.156 0.000 1.161 111 I CA -0.658 60.707 61.300 0.107 0.000 1.032 111 I CB 2.046 40.080 38.000 0.056 0.000 1.244 111 I HN 0.174 nan 8.210 nan 0.000 0.421 112 H N 6.317 125.433 119.070 0.075 0.000 2.469 112 H HA 0.856 5.412 4.556 -0.000 0.000 0.342 112 H C -1.385 173.994 175.328 0.084 0.000 1.115 112 H CA -0.285 55.830 56.048 0.112 0.000 1.204 112 H CB 1.805 31.654 29.762 0.144 0.000 1.492 112 H HN 0.731 nan 8.280 nan 0.000 0.499 113 A N 3.519 125.996 122.820 -0.572 0.000 2.393 113 A HA 0.485 4.805 4.320 -0.000 0.000 0.306 113 A C -0.540 176.756 177.584 -0.479 0.000 1.050 113 A CA -0.810 51.011 52.037 -0.361 0.000 0.724 113 A CB 1.267 20.165 19.000 -0.170 0.000 1.248 113 A HN 0.774 nan 8.150 nan 0.000 0.424 114 S N 1.077 116.696 115.700 -0.135 0.000 2.558 114 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 114 S C 0.604 175.184 174.600 -0.033 0.000 1.306 114 S CA 0.738 58.944 58.200 0.010 0.000 1.056 114 S CB 0.472 63.734 63.200 0.105 0.000 0.836 114 S HN 0.818 nan 8.310 nan 0.000 0.504 115 D N -0.702 119.703 120.400 0.009 0.000 2.398 115 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 115 D C 0.264 176.576 176.300 0.020 0.000 1.094 115 D CA -0.143 53.862 54.000 0.008 0.000 0.839 115 D CB 0.019 40.835 40.800 0.027 0.000 0.963 115 D HN 0.418 nan 8.370 nan 0.000 0.506 116 S N -1.606 114.112 115.700 0.029 0.000 2.587 116 S HA 0.262 4.732 4.470 -0.000 0.000 0.269 116 S C 0.476 175.097 174.600 0.035 0.000 1.154 116 S CA -0.841 57.376 58.200 0.029 0.000 0.824 116 S CB 1.356 64.574 63.200 0.030 0.000 1.118 116 S HN -0.114 nan 8.310 nan 0.000 0.462 117 E N 0.950 121.169 120.200 0.031 0.000 2.085 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 117 E C 0.823 177.447 176.600 0.039 0.000 0.994 117 E CA 2.146 58.566 56.400 0.035 0.000 0.801 117 E CB -0.419 29.299 29.700 0.030 0.000 0.743 117 E HN 0.760 nan 8.360 nan 0.000 0.453 118 D N 0.603 121.023 120.400 0.034 0.000 2.084 118 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 118 D C 2.219 178.544 176.300 0.041 0.000 0.990 118 D CA 1.826 55.846 54.000 0.032 0.000 0.826 118 D CB -0.289 40.525 40.800 0.024 0.000 0.971 118 D HN 0.142 nan 8.370 nan 0.000 0.453 119 S N 0.772 116.500 115.700 0.047 0.000 2.368 119 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 119 S C 2.203 176.856 174.600 0.087 0.000 1.029 119 S CA 0.853 59.088 58.200 0.059 0.000 0.988 119 S CB -0.690 62.551 63.200 0.069 0.000 0.838 119 S HN 0.295 nan 8.310 nan 0.000 0.462 120 A N 1.894 124.767 122.820 0.088 0.000 1.873 120 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 120 A C 2.466 180.117 177.584 0.113 0.000 1.193 120 A CA 2.083 54.185 52.037 0.107 0.000 0.629 120 A CB -1.387 17.660 19.000 0.079 0.000 0.826 120 A HN 0.464 nan 8.150 nan 0.000 0.447 121 V N 0.462 120.426 119.914 0.084 0.000 2.295 121 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 121 V C 2.423 178.569 176.094 0.087 0.000 1.049 121 V CA 2.512 64.860 62.300 0.080 0.000 1.024 121 V CB -0.829 31.028 31.823 0.056 0.000 0.648 121 V HN 0.717 nan 8.190 nan 0.000 0.447 122 D N 0.030 120.472 120.400 0.071 0.000 2.097 122 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 122 D C 2.173 178.523 176.300 0.084 0.000 0.989 122 D CA 1.704 55.736 54.000 0.055 0.000 0.827 122 D CB -0.065 40.751 40.800 0.027 0.000 0.966 122 D HN 0.566 nan 8.370 nan 0.000 0.456 123 E N -0.442 119.839 120.200 0.136 0.000 2.107 123 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 123 E C 2.420 179.255 176.600 0.391 0.000 0.982 123 E CA 0.429 56.983 56.400 0.258 0.000 0.809 123 E CB 0.021 29.903 29.700 0.304 0.000 0.756 123 E HN 0.383 nan 8.360 nan 0.000 0.459 124 I N 1.406 122.170 120.570 0.323 0.000 2.208 124 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 124 I C 2.571 178.898 176.117 0.351 0.000 1.097 124 I CA 1.404 62.934 61.300 0.383 0.000 1.363 124 I CB -0.303 37.838 38.000 0.235 0.000 1.051 124 I HN 0.135 nan 8.210 nan 0.000 0.413 125 S N 0.656 116.477 115.700 0.201 0.000 2.428 125 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 125 S C 1.933 176.569 174.600 0.061 0.000 1.014 125 S CA 0.652 58.931 58.200 0.131 0.000 0.957 125 S CB -0.659 62.586 63.200 0.075 0.000 0.784 125 S HN 0.403 nan 8.310 nan 0.000 0.499 126 I N -0.330 120.241 120.570 0.002 0.000 2.163 126 I HA -0.094 4.076 4.170 -0.000 0.000 0.240 126 I C 2.248 178.146 176.117 -0.365 0.000 1.081 126 I CA 1.449 62.600 61.300 -0.249 0.000 1.353 126 I CB -0.288 37.466 38.000 -0.411 0.000 1.054 126 I HN 0.352 nan 8.210 nan 0.000 0.407 127 W N -0.447 120.839 121.300 -0.024 0.000 2.737 127 W HA 0.064 4.724 4.660 -0.000 0.000 0.262 127 W C 0.469 176.700 176.519 -0.479 0.000 1.282 127 W CA -0.037 57.169 57.345 -0.231 0.000 1.386 127 W CB 0.116 29.424 29.460 -0.253 0.000 1.099 127 W HN -0.109 nan 8.180 nan 0.000 0.621 128 F N 0.808 120.931 119.950 0.288 0.000 2.584 128 F HA 0.299 4.826 4.527 -0.000 0.000 0.328 128 F C -1.588 174.281 175.800 0.116 0.000 1.407 128 F CA -2.240 55.878 58.000 0.196 0.000 1.145 128 F CB 0.450 39.553 39.000 0.171 0.000 1.440 128 F HN -0.281 nan 8.300 nan 0.000 0.580 129 P HA -0.171 nan 4.420 nan 0.000 0.220 129 P C 0.005 177.372 177.300 0.111 0.000 1.144 129 P CA 1.308 64.470 63.100 0.104 0.000 0.800 129 P CB 0.203 31.932 31.700 0.048 0.000 0.772 130 E N 0.000 120.284 120.200 0.139 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.470 56.400 0.116 0.000 0.976 130 E CB 0.000 29.765 29.700 0.108 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440