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 3elh_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP 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 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.089 42.059 0.049 0.000 0.961 2 Q N 3.445 123.297 119.800 0.087 0.000 2.587 2 Q HA 0.717 5.057 4.340 -0.000 0.000 0.293 2 Q C -1.113 174.932 176.000 0.075 0.000 1.083 2 Q CA -1.129 54.715 55.803 0.069 0.000 0.792 2 Q CB 2.873 31.644 28.738 0.056 0.000 1.484 2 Q HN 0.491 nan 8.270 nan 0.000 0.446 3 R N -0.088 120.445 120.500 0.056 0.000 2.740 3 R HA 0.721 5.061 4.340 -0.000 0.000 0.282 3 R C -1.065 175.263 176.300 0.047 0.000 0.969 3 R CA -0.465 55.667 56.100 0.054 0.000 0.918 3 R CB 2.375 32.698 30.300 0.039 0.000 1.175 3 R HN 0.564 nan 8.270 nan 0.000 0.464 4 T N 1.338 115.925 114.554 0.054 0.000 2.868 4 T HA 0.459 4.809 4.350 -0.000 0.000 0.306 4 T C -1.725 173.033 174.700 0.098 0.000 1.224 4 T CA -0.621 61.513 62.100 0.058 0.000 1.012 4 T CB 1.463 70.333 68.868 0.003 0.000 1.221 4 T HN 0.399 nan 8.240 nan 0.000 0.499 5 L N 3.661 124.965 121.223 0.135 0.000 2.307 5 L HA 0.889 5.229 4.340 -0.000 0.000 0.284 5 L C -1.237 175.753 176.870 0.199 0.000 1.023 5 L CA -0.501 54.458 54.840 0.199 0.000 0.810 5 L CB 1.402 43.648 42.059 0.312 0.000 1.231 5 L HN 0.468 nan 8.230 nan 0.000 0.423 6 V N 5.910 125.930 119.914 0.177 0.000 2.604 6 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 6 V C -0.293 175.862 176.094 0.101 0.000 1.043 6 V CA -0.545 61.856 62.300 0.168 0.000 0.888 6 V CB 1.991 33.954 31.823 0.233 0.000 0.995 6 V HN 0.597 nan 8.190 nan 0.000 0.429 7 L N 5.361 126.648 121.223 0.107 0.000 2.329 7 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 7 L C -0.641 176.257 176.870 0.046 0.000 1.014 7 L CA -0.525 54.287 54.840 -0.047 0.000 0.814 7 L CB 2.010 43.935 42.059 -0.223 0.000 1.257 7 L HN 0.459 nan 8.230 nan 0.000 0.424 8 I N 3.441 124.047 120.570 0.060 0.000 2.312 8 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 8 I C 0.109 176.329 176.117 0.171 0.000 1.008 8 I CA -0.503 60.862 61.300 0.110 0.000 1.226 8 I CB 1.051 39.107 38.000 0.094 0.000 1.371 8 I HN 0.553 nan 8.210 nan 0.000 0.468 9 K N 7.069 127.548 120.400 0.131 0.000 2.107 9 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 9 K C -1.711 174.986 176.600 0.162 0.000 1.012 9 K CA -1.435 54.893 56.287 0.069 0.000 0.920 9 K CB 0.487 33.041 32.500 0.091 0.000 1.033 9 K HN 0.193 nan 8.250 nan 0.000 0.478 10 P HA -0.202 nan 4.420 nan 0.000 0.219 10 P C 0.484 177.929 177.300 0.243 0.000 1.146 10 P CA 1.297 64.427 63.100 0.050 0.000 0.808 10 P CB 0.065 31.615 31.700 -0.250 0.000 0.779 11 D N -0.110 120.474 120.400 0.307 0.000 2.178 11 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 11 D C 1.779 178.196 176.300 0.194 0.000 0.980 11 D CA 1.422 55.599 54.000 0.295 0.000 0.842 11 D CB -1.098 39.895 40.800 0.321 0.000 0.948 11 D HN 0.108 nan 8.370 nan 0.000 0.472 12 A N 0.282 123.203 122.820 0.167 0.000 1.908 12 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 12 A C 2.088 179.654 177.584 -0.029 0.000 1.181 12 A CA 1.152 53.204 52.037 0.025 0.000 0.627 12 A CB -1.092 17.867 19.000 -0.069 0.000 0.818 12 A HN 0.212 nan 8.150 nan 0.000 0.445 13 F N -0.270 119.721 119.950 0.068 0.000 2.146 13 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 13 F C 2.504 178.340 175.800 0.061 0.000 1.096 13 F CA 1.455 59.498 58.000 0.071 0.000 1.275 13 F CB -0.231 38.822 39.000 0.089 0.000 1.008 13 F HN 0.194 nan 8.300 nan 0.000 0.480 14 E N 0.710 121.062 120.200 0.254 0.000 2.110 14 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 14 E C 1.923 178.587 176.600 0.106 0.000 0.988 14 E CA 1.141 57.638 56.400 0.162 0.000 0.804 14 E CB -0.052 29.740 29.700 0.153 0.000 0.745 14 E HN 0.391 nan 8.360 nan 0.000 0.458 15 R N -0.616 119.937 120.500 0.087 0.000 2.334 15 R HA 0.144 4.484 4.340 -0.000 0.000 0.216 15 R C 0.433 176.748 176.300 0.024 0.000 0.905 15 R CA 0.386 56.516 56.100 0.049 0.000 1.064 15 R CB 0.433 30.758 30.300 0.042 0.000 1.046 15 R HN -0.101 nan 8.270 nan 0.000 0.508 16 S N 0.474 116.183 115.700 0.016 0.000 3.748 16 S HA -0.112 4.358 4.470 -0.000 0.000 0.329 16 S C 0.361 174.933 174.600 -0.046 0.000 1.104 16 S CA 0.374 58.563 58.200 -0.018 0.000 0.954 16 S CB -1.353 61.847 63.200 0.001 0.000 0.910 16 S HN 0.376 nan 8.310 nan 0.000 0.494 17 L N -0.290 120.893 121.223 -0.067 0.000 2.769 17 L HA 0.167 4.507 4.340 -0.000 0.000 0.240 17 L C 1.887 178.691 176.870 -0.108 0.000 1.163 17 L CA -0.076 54.725 54.840 -0.064 0.000 0.962 17 L CB 0.152 42.191 42.059 -0.032 0.000 1.258 17 L HN 0.304 nan 8.230 nan 0.000 0.513 18 V N 0.715 120.510 119.914 -0.199 0.000 2.233 18 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 18 V C 2.761 178.778 176.094 -0.128 0.000 1.050 18 V CA 2.294 64.438 62.300 -0.260 0.000 1.010 18 V CB -0.783 30.767 31.823 -0.455 0.000 0.637 18 V HN 0.567 nan 8.190 nan 0.000 0.444 19 A N -0.142 122.620 122.820 -0.097 0.000 1.902 19 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 19 A C 2.191 179.757 177.584 -0.030 0.000 1.181 19 A CA 2.022 54.030 52.037 -0.049 0.000 0.623 19 A CB -0.570 18.405 19.000 -0.040 0.000 0.818 19 A HN 0.607 nan 8.150 nan 0.000 0.443 20 E N 0.432 120.611 120.200 -0.035 0.000 2.070 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 20 E C 1.654 178.244 176.600 -0.017 0.000 1.004 20 E CA 1.904 58.290 56.400 -0.023 0.000 0.805 20 E CB -0.419 29.267 29.700 -0.023 0.000 0.744 20 E HN 0.647 nan 8.360 nan 0.000 0.451 21 I N -0.226 120.331 120.570 -0.022 0.000 2.163 21 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 21 I C 2.583 178.705 176.117 0.008 0.000 1.081 21 I CA 1.327 62.621 61.300 -0.009 0.000 1.353 21 I CB -0.296 37.699 38.000 -0.009 0.000 1.054 21 I HN 0.191 nan 8.210 nan 0.000 0.407 22 M N 0.319 119.935 119.600 0.026 0.000 2.149 22 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 22 M C 2.305 178.632 176.300 0.045 0.000 1.064 22 M CA 1.969 57.315 55.300 0.076 0.000 1.102 22 M CB -0.831 31.824 32.600 0.091 0.000 1.369 22 M HN 0.402 nan 8.290 nan 0.000 0.408 23 G N -0.122 108.688 108.800 0.018 0.000 2.422 23 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 23 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 23 G C 1.641 176.541 174.900 -0.001 0.000 1.140 23 G CA 0.361 45.466 45.100 0.010 0.000 0.775 23 G HN 0.377 nan 8.290 nan 0.000 0.545 24 R N -0.433 120.062 120.500 -0.008 0.000 2.148 24 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 24 R C 2.366 178.654 176.300 -0.020 0.000 1.103 24 R CA 0.731 56.824 56.100 -0.013 0.000 0.983 24 R CB -0.198 30.093 30.300 -0.015 0.000 0.874 24 R HN 0.398 nan 8.270 nan 0.000 0.451 25 I N -0.147 120.391 120.570 -0.053 0.000 2.400 25 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 25 I C 2.425 178.519 176.117 -0.039 0.000 1.109 25 I CA 0.838 62.070 61.300 -0.113 0.000 1.425 25 I CB -0.140 37.620 38.000 -0.401 0.000 1.094 25 I HN 0.185 nan 8.210 nan 0.000 0.425 26 E N 1.637 121.826 120.200 -0.018 0.000 2.085 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 26 E C 1.998 178.598 176.600 -0.002 0.000 0.994 26 E CA 1.274 57.688 56.400 0.023 0.000 0.801 26 E CB 0.136 29.863 29.700 0.045 0.000 0.743 26 E HN 0.331 nan 8.360 nan 0.000 0.453 27 K N 0.126 120.522 120.400 -0.007 0.000 2.365 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.199 27 K C 1.823 178.400 176.600 -0.038 0.000 1.045 27 K CA 0.846 57.121 56.287 -0.019 0.000 0.962 27 K CB 0.047 32.539 32.500 -0.013 0.000 0.759 27 K HN -0.089 nan 8.250 nan 0.000 0.469 28 K N 1.118 121.500 120.400 -0.029 0.000 2.458 28 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 28 K C -0.068 176.366 176.600 -0.276 0.000 1.024 28 K CA 0.275 56.520 56.287 -0.069 0.000 1.108 28 K CB -0.213 32.337 32.500 0.082 0.000 0.846 28 K HN 0.125 nan 8.250 nan 0.000 0.518 29 N N -0.513 118.061 118.700 -0.209 0.000 2.815 29 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 29 N C -1.234 174.046 175.510 -0.384 0.000 1.114 29 N CA -0.088 52.805 53.050 -0.261 0.000 0.717 29 N CB -1.001 37.326 38.487 -0.268 0.000 1.074 29 N HN 0.083 nan 8.380 nan 0.000 0.555 30 F N 0.983 120.895 119.950 -0.064 0.000 2.377 30 F HA 0.472 4.999 4.527 -0.000 0.000 0.328 30 F C 0.875 176.716 175.800 0.069 0.000 1.094 30 F CA -0.176 57.801 58.000 -0.039 0.000 1.093 30 F CB 0.913 39.810 39.000 -0.170 0.000 1.214 30 F HN -0.239 nan 8.300 nan 0.000 0.518 31 K N 2.970 123.583 120.400 0.354 0.000 2.259 31 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 31 K C -0.672 176.116 176.600 0.314 0.000 0.936 31 K CA -0.576 55.874 56.287 0.271 0.000 0.810 31 K CB 2.303 34.885 32.500 0.137 0.000 1.143 31 K HN 0.565 nan 8.250 nan 0.000 0.427 32 I N 3.176 123.855 120.570 0.180 0.000 2.483 32 I HA -0.085 4.085 4.170 -0.000 0.000 0.291 32 I C 1.621 177.698 176.117 -0.068 0.000 1.112 32 I CA -0.140 61.130 61.300 -0.051 0.000 1.350 32 I CB 0.318 38.275 38.000 -0.071 0.000 1.419 32 I HN 0.300 nan 8.210 nan 0.000 0.523 33 V N 4.796 124.643 119.914 -0.111 0.000 2.283 33 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 33 V C 0.998 176.979 176.094 -0.188 0.000 1.039 33 V CA 1.631 63.859 62.300 -0.120 0.000 1.016 33 V CB -0.316 31.437 31.823 -0.117 0.000 0.650 33 V HN 0.911 nan 8.190 nan 0.000 0.449 34 S N -1.145 114.363 115.700 -0.319 0.000 2.596 34 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 34 S C -0.920 173.472 174.600 -0.346 0.000 1.155 34 S CA -0.704 57.284 58.200 -0.353 0.000 0.827 34 S CB 2.598 65.496 63.200 -0.503 0.000 1.130 34 S HN 0.304 nan 8.310 nan 0.000 0.467 35 M N 1.114 120.673 119.600 -0.069 0.000 2.333 35 M HA 0.516 4.996 4.480 -0.000 0.000 0.286 35 M C -2.571 173.863 176.300 0.222 0.000 1.113 35 M CA -0.264 55.113 55.300 0.129 0.000 0.959 35 M CB 1.718 34.319 32.600 0.002 0.000 1.776 35 M HN 0.821 nan 8.290 nan 0.000 0.492 36 K N 3.648 124.195 120.400 0.245 0.000 2.378 36 K HA 0.503 4.822 4.320 -0.000 0.000 0.252 36 K C -1.828 174.685 176.600 -0.145 0.000 0.931 36 K CA -0.601 55.639 56.287 -0.077 0.000 0.794 36 K CB 2.712 34.974 32.500 -0.396 0.000 1.181 36 K HN 0.624 nan 8.250 nan 0.000 0.425 37 F N 3.175 122.944 119.950 -0.302 0.000 2.334 37 F HA 0.358 4.884 4.527 -0.000 0.000 0.367 37 F C -1.284 174.340 175.800 -0.293 0.000 1.115 37 F CA -0.822 57.071 58.000 -0.179 0.000 1.116 37 F CB 0.471 39.440 39.000 -0.052 0.000 1.230 37 F HN 0.453 nan 8.300 nan 0.000 0.484 38 W N 5.651 126.547 121.300 -0.674 0.000 2.311 38 W HA 0.300 4.960 4.660 -0.000 0.000 0.317 38 W C 1.422 177.328 176.519 -1.021 0.000 1.065 38 W CA -0.493 56.467 57.345 -0.640 0.000 1.364 38 W CB 1.133 30.394 29.460 -0.332 0.000 1.233 38 W HN 0.672 nan 8.180 nan 0.000 0.409 39 S N 1.757 117.003 115.700 -0.757 0.000 2.419 39 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 39 S C 0.659 175.072 174.600 -0.311 0.000 1.019 39 S CA 0.938 58.797 58.200 -0.568 0.000 0.982 39 S CB 0.022 63.125 63.200 -0.162 0.000 0.789 39 S HN 0.504 nan 8.310 nan 0.000 0.490 40 K N 0.476 120.766 120.400 -0.182 0.000 2.707 40 K HA 0.501 4.821 4.320 -0.000 0.000 0.283 40 K C -1.122 175.435 176.600 -0.071 0.000 1.105 40 K CA -0.271 55.936 56.287 -0.133 0.000 1.018 40 K CB 1.218 33.660 32.500 -0.097 0.000 1.315 40 K HN 0.236 nan 8.250 nan 0.000 0.495 41 A N 5.139 127.883 122.820 -0.126 0.000 2.545 41 A HA 0.223 4.543 4.320 -0.000 0.000 0.253 41 A C -2.166 175.304 177.584 -0.190 0.000 1.074 41 A CA -0.579 51.328 52.037 -0.217 0.000 0.760 41 A CB -0.556 18.278 19.000 -0.277 0.000 1.005 41 A HN 0.469 nan 8.150 nan 0.000 0.506 42 P HA -0.058 nan 4.420 nan 0.000 0.263 42 P C 0.903 178.088 177.300 -0.191 0.000 1.168 42 P CA 0.211 63.213 63.100 -0.163 0.000 0.759 42 P CB 0.377 31.970 31.700 -0.178 0.000 0.782 43 R N 3.679 124.100 120.500 -0.132 0.000 2.148 43 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 43 R C 1.773 178.001 176.300 -0.119 0.000 1.088 43 R CA 1.291 57.321 56.100 -0.117 0.000 0.985 43 R CB -0.205 30.045 30.300 -0.082 0.000 0.880 43 R HN 0.592 nan 8.270 nan 0.000 0.451 44 N N 0.466 119.087 118.700 -0.131 0.000 2.142 44 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 44 N C 1.702 177.089 175.510 -0.205 0.000 1.023 44 N CA 0.851 53.825 53.050 -0.127 0.000 0.852 44 N CB -0.367 38.053 38.487 -0.112 0.000 0.998 44 N HN 0.072 nan 8.380 nan 0.000 0.424 45 L N 1.588 122.603 121.223 -0.346 0.000 1.990 45 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 45 L C 2.543 179.117 176.870 -0.492 0.000 1.072 45 L CA 1.126 55.595 54.840 -0.619 0.000 0.755 45 L CB -0.930 40.533 42.059 -0.993 0.000 0.889 45 L HN 0.164 nan 8.230 nan 0.000 0.432 46 I N -0.407 120.002 120.570 -0.268 0.000 2.208 46 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 46 I C 2.476 178.641 176.117 0.079 0.000 1.097 46 I CA 1.286 62.568 61.300 -0.030 0.000 1.363 46 I CB -1.057 36.927 38.000 -0.025 0.000 1.051 46 I HN 0.444 nan 8.210 nan 0.000 0.413 47 E N 0.223 120.443 120.200 0.033 0.000 2.077 47 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 47 E C 2.138 178.869 176.600 0.218 0.000 0.989 47 E CA 0.942 57.457 56.400 0.192 0.000 0.800 47 E CB -0.158 29.653 29.700 0.184 0.000 0.746 47 E HN 0.589 nan 8.360 nan 0.000 0.452 48 Q N 0.121 119.941 119.800 0.034 0.000 2.002 48 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 48 Q C 2.199 178.193 176.000 -0.010 0.000 0.988 48 Q CA 1.797 57.582 55.803 -0.030 0.000 0.843 48 Q CB -0.433 28.205 28.738 -0.166 0.000 0.908 48 Q HN 0.449 nan 8.270 nan 0.000 0.420 49 H N -0.633 118.336 119.070 -0.168 0.000 2.325 49 H HA -0.208 4.348 4.556 -0.000 0.000 0.293 49 H C 0.897 176.108 175.328 -0.196 0.000 1.106 49 H CA 1.990 57.912 56.048 -0.209 0.000 1.247 49 H CB -0.046 29.597 29.762 -0.199 0.000 1.359 49 H HN 0.268 nan 8.280 nan 0.000 0.488 50 Y N 0.659 121.165 120.300 0.343 0.000 2.493 50 Y HA 0.051 4.601 4.550 -0.000 0.000 0.275 50 Y C 1.916 178.070 175.900 0.423 0.000 1.183 50 Y CA 0.023 58.390 58.100 0.446 0.000 1.258 50 Y CB 0.212 38.931 38.460 0.431 0.000 1.108 50 Y HN 0.335 nan 8.280 nan 0.000 0.521 51 K N 0.546 121.140 120.400 0.323 0.000 2.228 51 K HA -0.311 4.009 4.320 -0.000 0.000 0.205 51 K C 1.441 178.064 176.600 0.039 0.000 1.045 51 K CA 2.229 58.604 56.287 0.146 0.000 0.931 51 K CB -0.207 32.316 32.500 0.039 0.000 0.727 51 K HN 0.294 nan 8.250 nan 0.000 0.458 52 E N 0.319 120.549 120.200 0.050 0.000 2.511 52 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 52 E C 0.869 177.362 176.600 -0.177 0.000 1.066 52 E CA 0.518 56.862 56.400 -0.092 0.000 0.871 52 E CB 0.174 29.790 29.700 -0.140 0.000 0.863 52 E HN 0.480 nan 8.360 nan 0.000 0.520 53 H N -1.271 117.885 119.070 0.143 0.000 2.755 53 H HA 0.129 4.685 4.556 -0.000 0.000 0.273 53 H C 1.611 176.876 175.328 -0.105 0.000 1.055 53 H CA 0.783 56.916 56.048 0.143 0.000 1.191 53 H CB 0.645 30.655 29.762 0.414 0.000 1.536 53 H HN 0.228 nan 8.280 nan 0.000 0.529 54 S N 0.518 116.007 115.700 -0.351 0.000 2.528 54 S HA -0.119 4.351 4.470 -0.000 0.000 0.244 54 S C 1.125 175.336 174.600 -0.649 0.000 0.982 54 S CA 1.021 58.520 58.200 -1.169 0.000 0.953 54 S CB -0.095 62.531 63.200 -0.956 0.000 0.754 54 S HN 0.403 nan 8.310 nan 0.000 0.529 55 E N 0.243 120.253 120.200 -0.316 0.000 2.693 55 E HA 0.198 4.548 4.350 -0.000 0.000 0.214 55 E C -0.314 176.188 176.600 -0.164 0.000 0.990 55 E CA -0.312 55.966 56.400 -0.203 0.000 1.047 55 E CB 0.427 30.036 29.700 -0.151 0.000 1.039 55 E HN 0.455 nan 8.360 nan 0.000 0.475 56 Q N -0.085 119.582 119.800 -0.222 0.000 2.205 56 Q HA 0.189 4.529 4.340 -0.000 0.000 0.249 56 Q C 1.201 177.005 176.000 -0.328 0.000 0.948 56 Q CA -0.075 55.508 55.803 -0.367 0.000 0.895 56 Q CB 1.588 29.829 28.738 -0.828 0.000 1.249 56 Q HN 0.133 nan 8.270 nan 0.000 0.458 57 S N 0.164 115.712 115.700 -0.254 0.000 2.402 57 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 57 S C 1.620 176.201 174.600 -0.032 0.000 1.021 57 S CA 1.489 59.639 58.200 -0.084 0.000 0.974 57 S CB -0.593 62.606 63.200 -0.001 0.000 0.800 57 S HN 0.691 nan 8.310 nan 0.000 0.484 58 Y N -0.253 120.086 120.300 0.065 0.000 2.561 58 Y HA 0.342 4.892 4.550 -0.000 0.000 0.291 58 Y C 1.794 177.710 175.900 0.027 0.000 1.141 58 Y CA -0.902 57.209 58.100 0.019 0.000 1.303 58 Y CB -1.010 37.432 38.460 -0.030 0.000 1.015 58 Y HN 0.188 nan 8.280 nan 0.000 0.547 59 F N 2.367 122.224 119.950 -0.155 0.000 2.045 59 F HA -0.363 4.164 4.527 -0.000 0.000 0.297 59 F C 1.986 177.790 175.800 0.007 0.000 1.114 59 F CA 2.330 60.300 58.000 -0.050 0.000 1.207 59 F CB -0.348 38.608 39.000 -0.074 0.000 0.964 59 F HN 0.072 nan 8.300 nan 0.000 0.486 60 N N 0.498 119.169 118.700 -0.048 0.000 2.171 60 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 60 N C 1.452 176.893 175.510 -0.116 0.000 1.021 60 N CA 1.553 54.524 53.050 -0.132 0.000 0.854 60 N CB -0.630 37.872 38.487 0.026 0.000 0.994 60 N HN 0.399 nan 8.380 nan 0.000 0.426 61 D N 0.509 120.887 120.400 -0.036 0.000 2.117 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 61 D C 1.596 177.888 176.300 -0.013 0.000 0.982 61 D CA 0.609 54.602 54.000 -0.011 0.000 0.828 61 D CB -0.502 40.308 40.800 0.017 0.000 0.967 61 D HN 0.387 nan 8.370 nan 0.000 0.464 62 N N 0.230 118.906 118.700 -0.040 0.000 2.069 62 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 62 N C 1.780 177.228 175.510 -0.103 0.000 1.031 62 N CA 1.184 54.199 53.050 -0.058 0.000 0.852 62 N CB 0.019 38.407 38.487 -0.165 0.000 1.018 62 N HN 0.108 nan 8.380 nan 0.000 0.423 63 C N 0.972 120.118 119.300 -0.256 0.000 2.429 63 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 63 C C 2.211 177.117 174.990 -0.140 0.000 1.262 63 C CA 0.372 59.240 59.018 -0.249 0.000 1.733 63 C CB -1.054 26.444 27.740 -0.403 0.000 2.010 63 C HN 0.525 nan 8.230 nan 0.000 0.483 64 D N -0.120 120.224 120.400 -0.093 0.000 2.144 64 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 64 D C 1.739 178.048 176.300 0.015 0.000 0.984 64 D CA 1.096 55.073 54.000 -0.039 0.000 0.834 64 D CB -0.515 40.276 40.800 -0.016 0.000 0.955 64 D HN 0.615 nan 8.370 nan 0.000 0.465 65 F N 1.000 120.893 119.950 -0.096 0.000 2.075 65 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 65 F C 2.170 177.928 175.800 -0.069 0.000 1.113 65 F CA 1.076 59.030 58.000 -0.076 0.000 1.218 65 F CB -0.037 38.912 39.000 -0.084 0.000 0.984 65 F HN -0.204 nan 8.300 nan 0.000 0.472 66 M N 0.004 119.352 119.600 -0.420 0.000 2.446 66 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 66 M C 1.700 177.804 176.300 -0.327 0.000 1.066 66 M CA 0.763 55.776 55.300 -0.477 0.000 1.087 66 M CB -0.938 31.530 32.600 -0.220 0.000 1.406 66 M HN 0.167 nan 8.290 nan 0.000 0.459 67 V N -0.126 119.649 119.914 -0.231 0.000 3.578 67 V HA -0.009 4.111 4.120 -0.000 0.000 0.290 67 V C 2.007 178.014 176.094 -0.146 0.000 1.376 67 V CA 0.967 63.165 62.300 -0.171 0.000 1.083 67 V CB -0.030 31.719 31.823 -0.123 0.000 0.911 67 V HN 0.524 nan 8.190 nan 0.000 0.433 68 S N -0.390 115.218 115.700 -0.153 0.000 2.522 68 S HA 0.302 4.772 4.470 -0.000 0.000 0.227 68 S C 0.861 175.408 174.600 -0.089 0.000 0.986 68 S CA 0.639 58.792 58.200 -0.078 0.000 0.929 68 S CB 0.329 63.536 63.200 0.011 0.000 0.769 68 S HN 0.611 nan 8.310 nan 0.000 0.529 69 G N 0.316 109.019 108.800 -0.161 0.000 2.606 69 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 69 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 69 G C -3.550 171.171 174.900 -0.299 0.000 1.360 69 G CA -1.330 43.669 45.100 -0.169 0.000 0.783 69 G HN 0.056 nan 8.290 nan 0.000 0.484 70 P HA 0.432 nan 4.420 nan 0.000 0.270 70 P C -0.235 176.636 177.300 -0.715 0.000 1.223 70 P CA -0.061 62.581 63.100 -0.764 0.000 0.785 70 P CB 0.709 31.718 31.700 -1.152 0.000 0.923 71 I N -2.242 118.044 120.570 -0.475 0.000 2.969 71 I HA 0.626 4.796 4.170 -0.000 0.000 0.307 71 I C -1.280 174.911 176.117 0.124 0.000 1.149 71 I CA -1.353 59.899 61.300 -0.080 0.000 1.008 71 I CB 2.263 40.172 38.000 -0.152 0.000 1.232 71 I HN 0.072 nan 8.210 nan 0.000 0.435 72 I N 3.017 123.765 120.570 0.298 0.000 2.433 72 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 72 I C -0.222 175.952 176.117 0.095 0.000 1.001 72 I CA -0.466 61.001 61.300 0.278 0.000 1.119 72 I CB 2.287 40.500 38.000 0.354 0.000 1.289 72 I HN 0.753 nan 8.210 nan 0.000 0.438 73 S N 7.104 122.865 115.700 0.102 0.000 2.442 73 S HA 0.793 5.263 4.470 -0.000 0.000 0.297 73 S C -0.636 174.119 174.600 0.258 0.000 1.131 73 S CA -0.651 57.560 58.200 0.019 0.000 1.092 73 S CB 1.138 64.257 63.200 -0.135 0.000 0.998 73 S HN 0.435 nan 8.310 nan 0.000 0.478 74 I N 2.202 122.857 120.570 0.143 0.000 2.582 74 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 74 I C -1.038 174.996 176.117 -0.138 0.000 1.066 74 I CA -1.265 59.993 61.300 -0.070 0.000 1.053 74 I CB 2.392 40.185 38.000 -0.345 0.000 1.241 74 I HN 0.389 nan 8.210 nan 0.000 0.421 75 V N 5.733 125.442 119.914 -0.342 0.000 2.370 75 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 75 V C -0.829 175.086 176.094 -0.299 0.000 1.023 75 V CA -0.554 61.582 62.300 -0.273 0.000 0.857 75 V CB 0.829 32.437 31.823 -0.359 0.000 0.985 75 V HN 0.452 nan 8.190 nan 0.000 0.443 76 Y N 2.727 123.009 120.300 -0.031 0.000 2.387 76 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 76 Y C 0.369 176.280 175.900 0.017 0.000 1.067 76 Y CA -0.494 57.602 58.100 -0.006 0.000 1.114 76 Y CB 1.926 40.359 38.460 -0.045 0.000 1.208 76 Y HN 0.678 nan 8.280 nan 0.000 0.458 77 E N 2.003 122.370 120.200 0.277 0.000 2.248 77 E HA 0.747 5.097 4.350 -0.000 0.000 0.267 77 E C -0.835 175.967 176.600 0.337 0.000 0.877 77 E CA -0.691 55.840 56.400 0.220 0.000 0.759 77 E CB 1.933 31.707 29.700 0.124 0.000 1.182 77 E HN 0.848 nan 8.360 nan 0.000 0.418 78 G N 1.368 110.375 108.800 0.346 0.000 2.349 78 G HA2 0.156 4.116 3.960 -0.000 0.000 0.294 78 G HA3 0.156 4.116 3.960 -0.000 0.000 0.294 78 G C -1.109 173.969 174.900 0.296 0.000 1.380 78 G CA -0.769 44.534 45.100 0.338 0.000 0.811 78 G HN 0.383 nan 8.290 nan 0.000 0.519 79 T N 1.311 115.965 114.554 0.166 0.000 2.784 79 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 79 T C 0.530 175.362 174.700 0.221 0.000 0.942 79 T CA 1.667 63.846 62.100 0.132 0.000 1.161 79 T CB 0.617 69.507 68.868 0.037 0.000 0.885 79 T HN 1.001 nan 8.240 nan 0.000 0.534 80 D N 1.839 122.333 120.400 0.157 0.000 2.870 80 D HA -0.234 4.406 4.640 -0.000 0.000 0.228 80 D C 1.204 177.584 176.300 0.133 0.000 1.147 80 D CA 0.816 54.891 54.000 0.125 0.000 0.757 80 D CB -1.107 39.759 40.800 0.111 0.000 1.091 80 D HN 0.663 nan 8.370 nan 0.000 0.429 81 A N -0.046 122.858 122.820 0.139 0.000 1.892 81 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 81 A C 2.468 179.916 177.584 -0.226 0.000 1.188 81 A CA 1.727 53.688 52.037 -0.126 0.000 0.631 81 A CB -0.558 18.409 19.000 -0.055 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.447 82 I N -0.829 119.690 120.570 -0.084 0.000 2.069 82 I HA -0.290 3.880 4.170 -0.000 0.000 0.237 82 I C 2.896 178.962 176.117 -0.084 0.000 1.053 82 I CA 1.902 63.158 61.300 -0.073 0.000 1.311 82 I CB -0.521 37.468 38.000 -0.019 0.000 1.030 82 I HN 0.447 nan 8.210 nan 0.000 0.398 83 S N 0.396 116.070 115.700 -0.043 0.000 2.355 83 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 83 S C 2.142 176.720 174.600 -0.038 0.000 1.031 83 S CA 1.263 59.447 58.200 -0.027 0.000 0.993 83 S CB -0.075 63.128 63.200 0.004 0.000 0.859 83 S HN 0.184 nan 8.310 nan 0.000 0.453 84 K N 1.406 121.791 120.400 -0.025 0.000 2.044 84 K HA 0.008 4.328 4.320 -0.000 0.000 0.210 84 K C 1.966 178.506 176.600 -0.100 0.000 1.049 84 K CA 1.522 57.815 56.287 0.011 0.000 0.927 84 K CB -1.011 31.626 32.500 0.228 0.000 0.713 84 K HN 0.515 nan 8.250 nan 0.000 0.443 85 I N 0.559 120.952 120.570 -0.295 0.000 2.614 85 I HA -0.178 3.992 4.170 -0.000 0.000 0.258 85 I C 2.497 178.514 176.117 -0.166 0.000 1.189 85 I CA 0.542 61.652 61.300 -0.316 0.000 1.462 85 I CB -0.073 37.640 38.000 -0.478 0.000 1.092 85 I HN 0.105 nan 8.210 nan 0.000 0.442 86 R N 1.058 121.485 120.500 -0.121 0.000 2.075 86 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 86 R C 2.307 178.578 176.300 -0.048 0.000 1.114 86 R CA 1.049 57.102 56.100 -0.078 0.000 0.972 86 R CB -0.135 30.131 30.300 -0.057 0.000 0.869 86 R HN 0.325 nan 8.270 nan 0.000 0.437 87 R N 0.129 120.607 120.500 -0.036 0.000 2.081 87 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 87 R C 2.255 178.544 176.300 -0.017 0.000 1.131 87 R CA 0.964 57.054 56.100 -0.016 0.000 0.960 87 R CB -0.343 29.956 30.300 -0.001 0.000 0.856 87 R HN 0.042 nan 8.270 nan 0.000 0.436 88 L N 1.421 122.627 121.223 -0.029 0.000 1.994 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 88 L C 2.598 179.450 176.870 -0.029 0.000 1.071 88 L CA 1.781 56.605 54.840 -0.027 0.000 0.745 88 L CB -0.729 41.303 42.059 -0.046 0.000 0.892 88 L HN 0.210 nan 8.230 nan 0.000 0.431 89 Q N -0.515 119.260 119.800 -0.042 0.000 2.062 89 Q HA -0.123 4.217 4.340 -0.000 0.000 0.209 89 Q C 1.301 177.294 176.000 -0.011 0.000 0.996 89 Q CA 1.542 57.329 55.803 -0.027 0.000 0.859 89 Q CB -0.358 28.357 28.738 -0.038 0.000 0.920 89 Q HN 0.621 nan 8.270 nan 0.000 0.415 90 G N 1.027 109.820 108.800 -0.011 0.000 2.575 90 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 90 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 90 G C -0.362 174.540 174.900 0.003 0.000 1.264 90 G CA 0.281 45.380 45.100 -0.003 0.000 0.935 90 G HN 0.829 nan 8.290 nan 0.000 0.568 91 N N -1.937 116.765 118.700 0.003 0.000 2.571 91 N HA 0.607 5.347 4.740 -0.000 0.000 0.273 91 N C 0.903 176.413 175.510 -0.001 0.000 1.340 91 N CA -0.560 52.492 53.050 0.003 0.000 0.789 91 N CB 0.603 39.093 38.487 0.005 0.000 1.514 91 N HN 0.426 nan 8.380 nan 0.000 0.499 92 I N -0.125 120.442 120.570 -0.005 0.000 2.850 92 I HA -0.068 4.102 4.170 -0.000 0.000 0.266 92 I C 1.096 177.209 176.117 -0.007 0.000 1.257 92 I CA 0.939 62.233 61.300 -0.009 0.000 1.465 92 I CB -1.195 36.796 38.000 -0.016 0.000 1.091 92 I HN 0.572 nan 8.210 nan 0.000 0.467 93 L N -0.337 120.883 121.223 -0.004 0.000 2.616 93 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 93 L C 0.323 177.192 176.870 -0.001 0.000 1.110 93 L CA 0.392 55.230 54.840 -0.003 0.000 0.884 93 L CB 0.174 42.231 42.059 -0.002 0.000 1.115 93 L HN 0.017 nan 8.230 nan 0.000 0.481 94 T N 1.148 115.702 114.554 -0.001 0.000 2.947 94 T HA 0.330 4.680 4.350 -0.000 0.000 0.337 94 T C -2.463 172.237 174.700 -0.001 0.000 1.139 94 T CA -1.408 60.693 62.100 0.000 0.000 0.992 94 T CB 1.047 69.916 68.868 0.001 0.000 1.043 94 T HN -0.218 nan 8.240 nan 0.000 0.498 95 P HA 0.262 nan 4.420 nan 0.000 0.267 95 P C 1.188 178.487 177.300 -0.001 0.000 1.200 95 P CA 0.901 64.000 63.100 -0.001 0.000 0.772 95 P CB 0.398 32.097 31.700 -0.001 0.000 0.855 96 G N 0.415 109.215 108.800 -0.001 0.000 2.213 96 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 96 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 96 G C 0.334 175.233 174.900 -0.001 0.000 0.991 96 G CA 0.338 45.437 45.100 -0.001 0.000 0.629 96 G HN 0.864 nan 8.290 nan 0.000 0.517 97 T N -1.482 113.071 114.554 -0.002 0.000 2.948 97 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 97 T C 1.702 176.400 174.700 -0.004 0.000 1.019 97 T CA -0.197 61.901 62.100 -0.003 0.000 1.013 97 T CB 1.713 70.579 68.868 -0.003 0.000 1.117 97 T HN 0.196 nan 8.240 nan 0.000 0.533 98 I N 0.411 120.978 120.570 -0.005 0.000 2.099 98 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 98 I C 3.132 179.250 176.117 0.002 0.000 1.066 98 I CA 1.441 62.740 61.300 -0.003 0.000 1.324 98 I CB -0.361 37.637 38.000 -0.004 0.000 1.037 98 I HN 0.668 nan 8.210 nan 0.000 0.401 99 R N 0.542 121.044 120.500 0.004 0.000 2.075 99 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 99 R C 2.418 178.719 176.300 0.000 0.000 1.126 99 R CA 1.390 57.493 56.100 0.005 0.000 0.963 99 R CB -0.671 29.634 30.300 0.008 0.000 0.858 99 R HN 0.477 nan 8.270 nan 0.000 0.435 100 G N 0.789 109.588 108.800 -0.001 0.000 2.432 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 100 G C 0.788 175.687 174.900 -0.003 0.000 1.135 100 G CA 0.865 45.964 45.100 -0.002 0.000 0.767 100 G HN 0.223 nan 8.290 nan 0.000 0.550 101 D N -0.223 120.175 120.400 -0.002 0.000 2.240 101 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 101 D C 2.292 178.591 176.300 -0.002 0.000 0.963 101 D CA 0.428 54.426 54.000 -0.002 0.000 0.863 101 D CB 0.283 41.081 40.800 -0.003 0.000 0.973 101 D HN 0.346 nan 8.370 nan 0.000 0.501 102 L N -0.728 120.495 121.223 -0.001 0.000 2.781 102 L HA 0.441 4.781 4.340 -0.000 0.000 0.245 102 L C 0.578 177.449 176.870 0.002 0.000 1.118 102 L CA -0.181 54.660 54.840 0.001 0.000 0.918 102 L CB 0.701 42.761 42.059 0.002 0.000 1.246 102 L HN -0.165 nan 8.230 nan 0.000 0.526 103 A N 0.036 122.856 122.820 0.000 0.000 2.380 103 A HA 0.680 5.000 4.320 -0.000 0.000 0.315 103 A C -0.493 177.082 177.584 -0.014 0.000 1.101 103 A CA -0.281 51.754 52.037 -0.004 0.000 0.771 103 A CB 1.323 20.323 19.000 0.002 0.000 1.287 103 A HN 0.055 nan 8.150 nan 0.000 0.436 104 N N 0.066 118.751 118.700 -0.024 0.000 2.547 104 N HA 0.260 5.000 4.740 -0.000 0.000 0.285 104 N C -1.616 173.866 175.510 -0.046 0.000 1.600 104 N CA -0.002 53.031 53.050 -0.029 0.000 0.872 104 N CB 0.498 38.970 38.487 -0.024 0.000 1.412 104 N HN 0.744 nan 8.380 nan 0.000 0.489 105 D N -1.160 119.204 120.400 -0.060 0.000 2.655 105 D HA 0.232 4.872 4.640 -0.000 0.000 0.229 105 D C 0.623 176.861 176.300 -0.104 0.000 1.229 105 D CA -0.579 53.367 54.000 -0.090 0.000 0.807 105 D CB 1.075 41.801 40.800 -0.123 0.000 1.514 105 D HN -0.022 nan 8.370 nan 0.000 0.444 106 I N 0.523 121.018 120.570 -0.125 0.000 3.578 106 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 106 I C 1.741 177.734 176.117 -0.206 0.000 1.280 106 I CA 0.454 61.666 61.300 -0.145 0.000 1.347 106 I CB -0.231 37.684 38.000 -0.142 0.000 1.051 106 I HN 0.354 nan 8.210 nan 0.000 0.460 107 R N 1.348 121.701 120.500 -0.245 0.000 2.167 107 R HA 0.270 4.610 4.340 -0.000 0.000 0.195 107 R C 0.355 176.401 176.300 -0.423 0.000 1.027 107 R CA 0.114 56.016 56.100 -0.330 0.000 1.114 107 R CB 0.371 30.434 30.300 -0.396 0.000 1.075 107 R HN 0.353 nan 8.270 nan 0.000 0.538 108 E N 2.477 122.394 120.200 -0.473 0.000 1.924 108 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 108 E C -0.869 175.681 176.600 -0.082 0.000 1.088 108 E CA -0.152 56.010 56.400 -0.397 0.000 0.909 108 E CB 0.620 30.076 29.700 -0.407 0.000 1.112 108 E HN 0.394 nan 8.360 nan 0.000 0.425 109 N N 3.241 121.962 118.700 0.035 0.000 2.365 109 N HA 0.102 4.842 4.740 -0.000 0.000 0.257 109 N C 0.668 176.237 175.510 0.099 0.000 1.287 109 N CA -0.379 52.700 53.050 0.049 0.000 0.882 109 N CB 0.047 38.548 38.487 0.023 0.000 1.250 109 N HN 0.430 nan 8.380 nan 0.000 0.507 110 L N -1.725 119.588 121.223 0.150 0.000 4.596 110 L HA -0.286 4.054 4.340 -0.000 0.000 0.380 110 L C 0.086 177.026 176.870 0.116 0.000 0.745 110 L CA 1.848 56.763 54.840 0.125 0.000 2.543 110 L CB -1.065 41.035 42.059 0.069 0.000 0.940 110 L HN 0.480 nan 8.230 nan 0.000 0.663 111 I N -1.204 119.437 120.570 0.117 0.000 2.692 111 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 111 I C -0.667 175.546 176.117 0.159 0.000 1.200 111 I CA -0.680 60.688 61.300 0.113 0.000 1.036 111 I CB 1.890 39.929 38.000 0.064 0.000 1.258 111 I HN 0.160 nan 8.210 nan 0.000 0.421 112 H N 6.649 125.767 119.070 0.080 0.000 2.459 112 H HA 0.844 5.400 4.556 -0.000 0.000 0.332 112 H C -1.289 174.099 175.328 0.100 0.000 1.094 112 H CA -0.225 55.890 56.048 0.111 0.000 1.224 112 H CB 1.740 31.577 29.762 0.125 0.000 1.449 112 H HN 0.713 nan 8.280 nan 0.000 0.484 113 A N 3.786 126.238 122.820 -0.614 0.000 2.371 113 A HA 0.485 4.805 4.320 -0.000 0.000 0.311 113 A C -0.404 176.820 177.584 -0.600 0.000 1.068 113 A CA -0.802 50.947 52.037 -0.480 0.000 0.744 113 A CB 1.080 19.961 19.000 -0.200 0.000 1.239 113 A HN 0.802 nan 8.150 nan 0.000 0.435 114 S N 1.267 116.801 115.700 -0.277 0.000 2.561 114 S HA 0.092 4.562 4.470 -0.000 0.000 0.294 114 S C 0.607 175.177 174.600 -0.049 0.000 1.294 114 S CA 0.739 58.908 58.200 -0.051 0.000 1.055 114 S CB 0.380 63.612 63.200 0.053 0.000 0.819 114 S HN 0.804 nan 8.310 nan 0.000 0.503 115 D N -0.695 119.713 120.400 0.014 0.000 2.398 115 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 115 D C 0.412 176.725 176.300 0.022 0.000 1.094 115 D CA -0.021 53.989 54.000 0.017 0.000 0.839 115 D CB 0.035 40.865 40.800 0.051 0.000 0.963 115 D HN 0.445 nan 8.370 nan 0.000 0.506 116 S N -1.361 114.354 115.700 0.025 0.000 2.611 116 S HA 0.251 4.721 4.470 -0.000 0.000 0.268 116 S C 0.413 175.027 174.600 0.024 0.000 1.156 116 S CA -0.759 57.454 58.200 0.022 0.000 0.817 116 S CB 1.411 64.625 63.200 0.024 0.000 1.122 116 S HN -0.143 nan 8.310 nan 0.000 0.466 117 E N 0.729 120.943 120.200 0.022 0.000 2.085 117 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 117 E C 0.854 177.470 176.600 0.026 0.000 0.994 117 E CA 1.753 58.168 56.400 0.024 0.000 0.801 117 E CB -0.226 29.487 29.700 0.022 0.000 0.743 117 E HN 0.612 nan 8.360 nan 0.000 0.453 118 D N 0.650 121.063 120.400 0.021 0.000 2.078 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 118 D C 2.226 178.537 176.300 0.019 0.000 0.990 118 D CA 1.415 55.425 54.000 0.017 0.000 0.827 118 D CB -0.314 40.492 40.800 0.010 0.000 0.975 118 D HN 0.037 nan 8.370 nan 0.000 0.451 119 S N 1.586 117.299 115.700 0.022 0.000 2.359 119 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 119 S C 2.253 176.879 174.600 0.043 0.000 1.039 119 S CA 1.526 59.742 58.200 0.026 0.000 1.042 119 S CB -0.535 62.695 63.200 0.049 0.000 0.915 119 S HN 0.402 nan 8.310 nan 0.000 0.439 120 A N 1.586 124.440 122.820 0.056 0.000 1.865 120 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 120 A C 2.447 180.081 177.584 0.082 0.000 1.191 120 A CA 1.961 54.044 52.037 0.077 0.000 0.623 120 A CB -1.200 17.835 19.000 0.058 0.000 0.826 120 A HN 0.360 nan 8.150 nan 0.000 0.444 121 V N 0.502 120.451 119.914 0.058 0.000 2.287 121 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 121 V C 2.407 178.535 176.094 0.056 0.000 1.053 121 V CA 2.321 64.655 62.300 0.057 0.000 1.027 121 V CB -0.894 30.951 31.823 0.038 0.000 0.646 121 V HN 0.581 nan 8.190 nan 0.000 0.447 122 D N 0.245 120.664 120.400 0.031 0.000 2.137 122 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 122 D C 2.231 178.537 176.300 0.010 0.000 0.998 122 D CA 2.091 56.093 54.000 0.003 0.000 0.839 122 D CB -0.102 40.683 40.800 -0.026 0.000 0.962 122 D HN 0.619 nan 8.370 nan 0.000 0.446 123 E N -0.158 120.060 120.200 0.030 0.000 2.150 123 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 123 E C 2.441 179.230 176.600 0.314 0.000 0.985 123 E CA 0.333 56.792 56.400 0.099 0.000 0.814 123 E CB 0.042 29.789 29.700 0.079 0.000 0.752 123 E HN 0.400 nan 8.360 nan 0.000 0.466 124 I N 1.091 121.827 120.570 0.277 0.000 2.226 124 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 124 I C 2.260 178.565 176.117 0.313 0.000 1.100 124 I CA 0.872 62.390 61.300 0.363 0.000 1.374 124 I CB -0.287 37.855 38.000 0.237 0.000 1.057 124 I HN 0.043 nan 8.210 nan 0.000 0.413 125 S N 1.263 117.062 115.700 0.165 0.000 2.351 125 S HA -0.191 4.279 4.470 -0.000 0.000 0.220 125 S C 2.024 176.647 174.600 0.038 0.000 1.035 125 S CA 1.481 59.739 58.200 0.096 0.000 1.031 125 S CB -0.513 62.710 63.200 0.038 0.000 0.928 125 S HN 0.324 nan 8.310 nan 0.000 0.433 126 I N -0.287 120.249 120.570 -0.056 0.000 2.145 126 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 126 I C 2.216 178.113 176.117 -0.367 0.000 1.075 126 I CA 1.765 62.897 61.300 -0.280 0.000 1.332 126 I CB -0.330 37.393 38.000 -0.461 0.000 1.033 126 I HN 0.383 nan 8.210 nan 0.000 0.410 127 W N -0.888 120.396 121.300 -0.026 0.000 2.704 127 W HA 0.099 4.759 4.660 -0.000 0.000 0.266 127 W C 0.537 176.794 176.519 -0.437 0.000 1.266 127 W CA -0.200 57.023 57.345 -0.204 0.000 1.377 127 W CB 0.158 29.494 29.460 -0.206 0.000 1.082 127 W HN -0.135 nan 8.180 nan 0.000 0.608 128 F N 0.133 120.269 119.950 0.309 0.000 2.622 128 F HA 0.322 4.849 4.527 -0.000 0.000 0.338 128 F C -1.889 173.985 175.800 0.124 0.000 1.334 128 F CA -2.274 55.852 58.000 0.209 0.000 1.179 128 F CB 0.533 39.640 39.000 0.179 0.000 1.471 128 F HN -0.283 nan 8.300 nan 0.000 0.576 129 P HA -0.137 nan 4.420 nan 0.000 0.218 129 P C 0.217 177.584 177.300 0.111 0.000 1.148 129 P CA 1.226 64.393 63.100 0.110 0.000 0.822 129 P CB 0.263 31.999 31.700 0.060 0.000 0.784 130 E N 0.000 120.281 120.200 0.134 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.462 56.400 0.103 0.000 0.976 130 E CB 0.000 29.765 29.700 0.109 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440