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 2b8q_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 0.000 176.909 176.870 0.065 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.083 42.059 0.040 0.000 0.961 2 Q N 3.648 123.502 119.800 0.090 0.000 2.892 2 Q HA 0.749 5.089 4.340 -0.000 0.000 0.307 2 Q C -1.037 175.017 176.000 0.090 0.000 1.039 2 Q CA -1.249 54.601 55.803 0.078 0.000 0.792 2 Q CB 2.389 31.169 28.738 0.069 0.000 1.504 2 Q HN 0.409 nan 8.270 nan 0.000 0.487 3 R N 0.086 120.628 120.500 0.070 0.000 2.744 3 R HA 0.702 5.042 4.340 -0.000 0.000 0.279 3 R C -1.125 175.211 176.300 0.060 0.000 0.977 3 R CA -0.486 55.654 56.100 0.068 0.000 0.906 3 R CB 2.341 32.669 30.300 0.046 0.000 1.197 3 R HN 0.671 nan 8.270 nan 0.000 0.463 4 T N 1.109 115.703 114.554 0.066 0.000 2.868 4 T HA 0.482 4.832 4.350 -0.000 0.000 0.306 4 T C -1.663 173.092 174.700 0.092 0.000 1.224 4 T CA -0.610 61.527 62.100 0.061 0.000 1.012 4 T CB 1.519 70.392 68.868 0.007 0.000 1.221 4 T HN 0.369 nan 8.240 nan 0.000 0.499 5 L N 4.184 125.477 121.223 0.117 0.000 2.295 5 L HA 0.868 5.208 4.340 -0.000 0.000 0.285 5 L C -1.214 175.742 176.870 0.143 0.000 1.035 5 L CA -0.295 54.646 54.840 0.168 0.000 0.806 5 L CB 1.339 43.567 42.059 0.282 0.000 1.214 5 L HN 0.480 nan 8.230 nan 0.000 0.426 6 V N 6.085 126.072 119.914 0.123 0.000 2.656 6 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 6 V C -0.375 175.747 176.094 0.046 0.000 1.051 6 V CA -0.589 61.775 62.300 0.107 0.000 0.893 6 V CB 1.995 33.940 31.823 0.204 0.000 0.999 6 V HN 0.611 nan 8.190 nan 0.000 0.426 7 L N 5.169 126.420 121.223 0.046 0.000 2.346 7 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 7 L C -0.822 176.065 176.870 0.028 0.000 1.006 7 L CA -0.559 54.231 54.840 -0.082 0.000 0.817 7 L CB 2.234 44.147 42.059 -0.243 0.000 1.272 7 L HN 0.478 nan 8.230 nan 0.000 0.421 8 I N 3.398 124.000 120.570 0.053 0.000 2.330 8 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 8 I C 0.084 176.307 176.117 0.177 0.000 1.025 8 I CA -0.531 60.843 61.300 0.124 0.000 1.197 8 I CB 1.091 39.174 38.000 0.137 0.000 1.358 8 I HN 0.540 nan 8.210 nan 0.000 0.467 9 K N 6.829 127.312 120.400 0.138 0.000 2.230 9 K HA 0.142 4.462 4.320 -0.000 0.000 0.253 9 K C -1.642 175.058 176.600 0.167 0.000 1.008 9 K CA -1.207 55.135 56.287 0.091 0.000 0.910 9 K CB 0.204 32.799 32.500 0.159 0.000 0.994 9 K HN 0.208 nan 8.250 nan 0.000 0.495 10 P HA -0.235 nan 4.420 nan 0.000 0.216 10 P C 0.508 177.937 177.300 0.214 0.000 1.150 10 P CA 1.473 64.567 63.100 -0.010 0.000 0.843 10 P CB 0.050 31.531 31.700 -0.366 0.000 0.787 11 D N -0.332 120.252 120.400 0.307 0.000 2.178 11 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 11 D C 1.789 178.210 176.300 0.202 0.000 0.980 11 D CA 1.440 55.614 54.000 0.290 0.000 0.842 11 D CB -1.123 39.860 40.800 0.305 0.000 0.948 11 D HN 0.123 nan 8.370 nan 0.000 0.472 12 A N 0.388 123.324 122.820 0.194 0.000 1.877 12 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 12 A C 2.077 179.664 177.584 0.005 0.000 1.186 12 A CA 1.150 53.224 52.037 0.063 0.000 0.620 12 A CB -1.102 17.895 19.000 -0.004 0.000 0.822 12 A HN 0.197 nan 8.150 nan 0.000 0.443 13 F N -0.080 119.910 119.950 0.068 0.000 2.146 13 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 13 F C 2.503 178.338 175.800 0.058 0.000 1.096 13 F CA 1.411 59.453 58.000 0.070 0.000 1.275 13 F CB -0.291 38.762 39.000 0.090 0.000 1.008 13 F HN 0.175 nan 8.300 nan 0.000 0.480 14 E N 0.667 121.019 120.200 0.253 0.000 2.085 14 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 14 E C 1.819 178.481 176.600 0.103 0.000 0.994 14 E CA 1.282 57.778 56.400 0.160 0.000 0.801 14 E CB -0.151 29.641 29.700 0.153 0.000 0.743 14 E HN 0.387 nan 8.360 nan 0.000 0.453 15 R N -0.415 120.134 120.500 0.083 0.000 2.388 15 R HA 0.168 4.508 4.340 -0.000 0.000 0.247 15 R C 0.276 176.588 176.300 0.019 0.000 0.931 15 R CA 0.198 56.326 56.100 0.046 0.000 1.082 15 R CB 0.405 30.729 30.300 0.040 0.000 1.135 15 R HN -0.105 nan 8.270 nan 0.000 0.525 16 S N 0.780 116.486 115.700 0.010 0.000 3.631 16 S HA -0.130 4.340 4.470 -0.000 0.000 0.366 16 S C 0.458 175.027 174.600 -0.052 0.000 0.993 16 S CA 0.464 58.648 58.200 -0.027 0.000 1.167 16 S CB -1.175 62.020 63.200 -0.007 0.000 0.909 16 S HN 0.425 nan 8.310 nan 0.000 0.478 17 L N -0.703 120.477 121.223 -0.072 0.000 2.808 17 L HA 0.158 4.498 4.340 -0.000 0.000 0.246 17 L C 1.906 178.712 176.870 -0.106 0.000 1.153 17 L CA -0.086 54.715 54.840 -0.065 0.000 0.956 17 L CB 0.136 42.176 42.059 -0.031 0.000 1.270 17 L HN 0.309 nan 8.230 nan 0.000 0.528 18 V N 0.894 120.687 119.914 -0.202 0.000 2.233 18 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 18 V C 2.786 178.802 176.094 -0.129 0.000 1.050 18 V CA 2.345 64.490 62.300 -0.258 0.000 1.010 18 V CB -0.752 30.774 31.823 -0.493 0.000 0.637 18 V HN 0.556 nan 8.190 nan 0.000 0.444 19 A N -0.161 122.597 122.820 -0.105 0.000 1.902 19 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 19 A C 2.186 179.751 177.584 -0.032 0.000 1.181 19 A CA 2.086 54.091 52.037 -0.054 0.000 0.623 19 A CB -0.579 18.393 19.000 -0.047 0.000 0.818 19 A HN 0.610 nan 8.150 nan 0.000 0.443 20 E N 0.493 120.670 120.200 -0.038 0.000 2.070 20 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 20 E C 1.670 178.259 176.600 -0.018 0.000 1.004 20 E CA 1.897 58.283 56.400 -0.024 0.000 0.805 20 E CB -0.433 29.252 29.700 -0.025 0.000 0.744 20 E HN 0.647 nan 8.360 nan 0.000 0.451 21 I N -0.229 120.328 120.570 -0.022 0.000 2.163 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 21 I C 2.615 178.736 176.117 0.007 0.000 1.081 21 I CA 1.335 62.630 61.300 -0.009 0.000 1.353 21 I CB -0.313 37.683 38.000 -0.007 0.000 1.054 21 I HN 0.188 nan 8.210 nan 0.000 0.407 22 M N 0.393 120.008 119.600 0.024 0.000 2.213 22 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 22 M C 2.304 178.632 176.300 0.048 0.000 1.062 22 M CA 1.881 57.226 55.300 0.076 0.000 1.105 22 M CB -0.769 31.882 32.600 0.086 0.000 1.385 22 M HN 0.397 nan 8.290 nan 0.000 0.417 23 G N 0.154 108.965 108.800 0.019 0.000 2.408 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G C 1.646 176.547 174.900 0.002 0.000 1.150 23 G CA 0.387 45.493 45.100 0.011 0.000 0.776 23 G HN 0.400 nan 8.290 nan 0.000 0.542 24 R N -0.283 120.212 120.500 -0.008 0.000 2.148 24 R HA 0.131 4.471 4.340 -0.000 0.000 0.227 24 R C 2.393 178.679 176.300 -0.023 0.000 1.103 24 R CA 0.668 56.760 56.100 -0.014 0.000 0.983 24 R CB -0.236 30.053 30.300 -0.018 0.000 0.874 24 R HN 0.403 nan 8.270 nan 0.000 0.451 25 I N 0.297 120.829 120.570 -0.062 0.000 2.406 25 I HA -0.172 3.998 4.170 -0.000 0.000 0.249 25 I C 2.530 178.624 176.117 -0.038 0.000 1.122 25 I CA 0.925 62.144 61.300 -0.136 0.000 1.431 25 I CB -0.185 37.550 38.000 -0.441 0.000 1.087 25 I HN 0.195 nan 8.210 nan 0.000 0.424 26 E N 1.766 121.958 120.200 -0.014 0.000 2.077 26 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 26 E C 2.032 178.641 176.600 0.015 0.000 0.989 26 E CA 1.217 57.636 56.400 0.033 0.000 0.800 26 E CB 0.127 29.859 29.700 0.052 0.000 0.746 26 E HN 0.314 nan 8.360 nan 0.000 0.452 27 K N 0.179 120.583 120.400 0.007 0.000 2.362 27 K HA -0.130 4.189 4.320 -0.000 0.000 0.200 27 K C 1.819 178.411 176.600 -0.014 0.000 1.046 27 K CA 0.843 57.127 56.287 -0.005 0.000 0.952 27 K CB 0.041 32.539 32.500 -0.004 0.000 0.753 27 K HN -0.091 nan 8.250 nan 0.000 0.466 28 K N 1.182 121.589 120.400 0.012 0.000 2.487 28 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 28 K C -0.014 176.483 176.600 -0.172 0.000 1.027 28 K CA 0.344 56.635 56.287 0.006 0.000 1.054 28 K CB -0.321 32.288 32.500 0.181 0.000 0.824 28 K HN 0.154 nan 8.250 nan 0.000 0.510 29 N N -0.744 117.869 118.700 -0.145 0.000 2.815 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 29 N C -1.255 174.045 175.510 -0.349 0.000 1.114 29 N CA -0.051 52.863 53.050 -0.226 0.000 0.717 29 N CB -1.022 37.311 38.487 -0.257 0.000 1.074 29 N HN 0.070 nan 8.380 nan 0.000 0.555 30 F N 1.072 120.979 119.950 -0.070 0.000 2.397 30 F HA 0.470 4.997 4.527 -0.000 0.000 0.331 30 F C 0.879 176.707 175.800 0.047 0.000 1.090 30 F CA -0.204 57.764 58.000 -0.054 0.000 1.065 30 F CB 0.956 39.840 39.000 -0.193 0.000 1.184 30 F HN -0.239 nan 8.300 nan 0.000 0.499 31 K N 3.025 123.610 120.400 0.308 0.000 2.156 31 K HA 0.511 4.831 4.320 -0.000 0.000 0.250 31 K C -0.642 176.157 176.600 0.331 0.000 0.955 31 K CA -0.589 55.854 56.287 0.261 0.000 0.855 31 K CB 2.165 34.742 32.500 0.128 0.000 1.101 31 K HN 0.557 nan 8.250 nan 0.000 0.434 32 I N 2.525 123.207 120.570 0.186 0.000 2.337 32 I HA -0.018 4.152 4.170 -0.000 0.000 0.291 32 I C 1.366 177.454 176.117 -0.048 0.000 1.046 32 I CA -0.248 61.045 61.300 -0.013 0.000 1.324 32 I CB 0.882 38.855 38.000 -0.045 0.000 1.409 32 I HN 0.265 nan 8.210 nan 0.000 0.494 33 V N 4.534 124.383 119.914 -0.107 0.000 2.426 33 V HA -0.016 4.104 4.120 -0.000 0.000 0.242 33 V C 0.803 176.792 176.094 -0.174 0.000 1.036 33 V CA 1.091 63.325 62.300 -0.110 0.000 1.044 33 V CB 0.084 31.841 31.823 -0.110 0.000 0.688 33 V HN 0.875 nan 8.190 nan 0.000 0.462 34 S N -0.678 114.842 115.700 -0.300 0.000 2.579 34 S HA 0.777 5.247 4.470 -0.000 0.000 0.272 34 S C -0.948 173.470 174.600 -0.303 0.000 1.141 34 S CA -0.617 57.376 58.200 -0.344 0.000 0.843 34 S CB 2.639 65.479 63.200 -0.599 0.000 1.122 34 S HN 0.225 nan 8.310 nan 0.000 0.468 35 M N 1.498 121.091 119.600 -0.012 0.000 2.325 35 M HA 0.490 4.970 4.480 -0.000 0.000 0.285 35 M C -2.451 174.007 176.300 0.265 0.000 1.119 35 M CA -0.238 55.166 55.300 0.173 0.000 0.959 35 M CB 1.828 34.447 32.600 0.033 0.000 1.737 35 M HN 0.862 nan 8.290 nan 0.000 0.486 36 K N 3.567 124.147 120.400 0.299 0.000 2.378 36 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 36 K C -1.858 174.696 176.600 -0.076 0.000 0.931 36 K CA -0.576 55.698 56.287 -0.021 0.000 0.794 36 K CB 2.715 35.015 32.500 -0.334 0.000 1.181 36 K HN 0.599 nan 8.250 nan 0.000 0.425 37 F N 3.337 123.126 119.950 -0.268 0.000 2.388 37 F HA 0.394 4.921 4.527 -0.000 0.000 0.358 37 F C -1.416 174.244 175.800 -0.233 0.000 1.122 37 F CA -0.805 57.119 58.000 -0.126 0.000 1.056 37 F CB 0.555 39.542 39.000 -0.022 0.000 1.155 37 F HN 0.442 nan 8.300 nan 0.000 0.461 38 W N 5.361 126.212 121.300 -0.749 0.000 2.291 38 W HA 0.334 4.994 4.660 -0.000 0.000 0.312 38 W C 1.256 177.161 176.519 -1.023 0.000 1.061 38 W CA -0.753 56.199 57.345 -0.654 0.000 1.296 38 W CB 1.122 30.397 29.460 -0.308 0.000 1.223 38 W HN 0.654 nan 8.180 nan 0.000 0.421 39 S N 1.282 116.564 115.700 -0.697 0.000 2.465 39 S HA -0.141 4.329 4.470 -0.000 0.000 0.241 39 S C 0.562 174.982 174.600 -0.302 0.000 1.000 39 S CA 0.860 58.760 58.200 -0.500 0.000 0.964 39 S CB 0.028 63.155 63.200 -0.122 0.000 0.763 39 S HN 0.519 nan 8.310 nan 0.000 0.512 40 K N 0.082 120.368 120.400 -0.191 0.000 2.592 40 K HA 0.498 4.818 4.320 -0.000 0.000 0.265 40 K C -1.579 174.980 176.600 -0.068 0.000 1.006 40 K CA -0.265 55.939 56.287 -0.139 0.000 0.907 40 K CB 1.420 33.861 32.500 -0.099 0.000 1.309 40 K HN 0.172 nan 8.250 nan 0.000 0.452 41 A N 5.060 127.794 122.820 -0.143 0.000 2.409 41 A HA 0.414 4.733 4.320 -0.000 0.000 0.267 41 A C -2.350 175.111 177.584 -0.205 0.000 1.127 41 A CA -1.207 50.691 52.037 -0.231 0.000 0.795 41 A CB -0.169 18.649 19.000 -0.302 0.000 1.061 41 A HN 0.433 nan 8.150 nan 0.000 0.502 42 P HA 0.020 nan 4.420 nan 0.000 0.261 42 P C 0.951 178.134 177.300 -0.196 0.000 1.183 42 P CA 0.063 63.065 63.100 -0.164 0.000 0.761 42 P CB 0.406 32.015 31.700 -0.152 0.000 0.785 43 R N 4.226 124.648 120.500 -0.131 0.000 2.154 43 R HA -0.233 4.106 4.340 -0.000 0.000 0.248 43 R C 1.791 178.023 176.300 -0.113 0.000 1.155 43 R CA 1.947 57.979 56.100 -0.113 0.000 0.979 43 R CB -0.250 30.005 30.300 -0.075 0.000 0.869 43 R HN 0.596 nan 8.270 nan 0.000 0.452 44 N N 0.408 119.035 118.700 -0.122 0.000 2.120 44 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 44 N C 1.747 177.142 175.510 -0.191 0.000 1.024 44 N CA 1.085 54.066 53.050 -0.115 0.000 0.852 44 N CB -0.454 37.970 38.487 -0.105 0.000 1.003 44 N HN 0.123 nan 8.380 nan 0.000 0.424 45 L N 1.237 122.256 121.223 -0.340 0.000 2.012 45 L HA -0.067 4.272 4.340 -0.000 0.000 0.210 45 L C 2.511 179.099 176.870 -0.470 0.000 1.073 45 L CA 1.088 55.559 54.840 -0.614 0.000 0.748 45 L CB -0.666 40.760 42.059 -1.056 0.000 0.891 45 L HN 0.139 nan 8.230 nan 0.000 0.431 46 I N -0.574 119.843 120.570 -0.254 0.000 2.179 46 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 46 I C 2.456 178.656 176.117 0.139 0.000 1.088 46 I CA 1.280 62.590 61.300 0.017 0.000 1.357 46 I CB -1.123 36.872 38.000 -0.007 0.000 1.051 46 I HN 0.417 nan 8.210 nan 0.000 0.409 47 E N 0.263 120.503 120.200 0.067 0.000 2.077 47 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 47 E C 2.196 178.943 176.600 0.245 0.000 0.989 47 E CA 1.038 57.568 56.400 0.216 0.000 0.800 47 E CB -0.105 29.718 29.700 0.206 0.000 0.746 47 E HN 0.561 nan 8.360 nan 0.000 0.452 48 Q N -0.251 119.591 119.800 0.071 0.000 2.050 48 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 48 Q C 2.135 178.155 176.000 0.034 0.000 0.980 48 Q CA 1.524 57.334 55.803 0.013 0.000 0.840 48 Q CB -0.238 28.433 28.738 -0.111 0.000 0.898 48 Q HN 0.411 nan 8.270 nan 0.000 0.424 49 H N -0.793 118.229 119.070 -0.080 0.000 2.357 49 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 49 H C 0.624 175.850 175.328 -0.171 0.000 1.108 49 H CA 1.887 57.865 56.048 -0.116 0.000 1.273 49 H CB 0.046 29.774 29.762 -0.057 0.000 1.367 49 H HN 0.246 nan 8.280 nan 0.000 0.498 50 Y N 0.846 121.333 120.300 0.311 0.000 2.571 50 Y HA 0.078 4.628 4.550 -0.000 0.000 0.275 50 Y C 1.857 177.996 175.900 0.398 0.000 1.179 50 Y CA -0.044 58.304 58.100 0.414 0.000 1.242 50 Y CB 0.141 38.862 38.460 0.437 0.000 1.126 50 Y HN 0.310 nan 8.280 nan 0.000 0.524 51 K N 0.348 120.932 120.400 0.306 0.000 2.207 51 K HA -0.330 3.990 4.320 -0.000 0.000 0.208 51 K C 1.405 178.043 176.600 0.063 0.000 1.046 51 K CA 2.309 58.690 56.287 0.157 0.000 0.929 51 K CB -0.247 32.279 32.500 0.042 0.000 0.720 51 K HN 0.269 nan 8.250 nan 0.000 0.463 52 E N 0.208 120.424 120.200 0.026 0.000 2.516 52 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 52 E C 0.853 177.316 176.600 -0.229 0.000 1.069 52 E CA 0.604 56.926 56.400 -0.131 0.000 0.876 52 E CB 0.140 29.716 29.700 -0.208 0.000 0.843 52 E HN 0.485 nan 8.360 nan 0.000 0.530 53 H N -1.943 117.246 119.070 0.199 0.000 3.046 53 H HA 0.117 4.673 4.556 -0.000 0.000 0.262 53 H C 1.834 177.155 175.328 -0.012 0.000 1.044 53 H CA 0.828 57.005 56.048 0.215 0.000 1.209 53 H CB 0.376 30.435 29.762 0.495 0.000 1.507 53 H HN 0.236 nan 8.280 nan 0.000 0.507 54 S N 1.149 116.675 115.700 -0.290 0.000 2.453 54 S HA -0.238 4.232 4.470 -0.000 0.000 0.250 54 S C 1.277 175.428 174.600 -0.747 0.000 1.044 54 S CA 1.697 59.132 58.200 -1.274 0.000 1.010 54 S CB -0.249 62.477 63.200 -0.790 0.000 0.793 54 S HN 0.437 nan 8.310 nan 0.000 0.493 55 E N 0.430 120.428 120.200 -0.337 0.000 2.569 55 E HA 0.215 4.565 4.350 -0.000 0.000 0.205 55 E C -0.312 176.188 176.600 -0.166 0.000 1.006 55 E CA -0.273 55.997 56.400 -0.217 0.000 0.985 55 E CB 0.375 29.982 29.700 -0.154 0.000 1.060 55 E HN 0.475 nan 8.360 nan 0.000 0.460 56 Q N -0.134 119.543 119.800 -0.205 0.000 2.222 56 Q HA 0.157 4.497 4.340 -0.000 0.000 0.252 56 Q C 1.198 176.999 176.000 -0.331 0.000 0.926 56 Q CA -0.126 55.456 55.803 -0.368 0.000 0.899 56 Q CB 1.772 29.998 28.738 -0.853 0.000 1.250 56 Q HN 0.188 nan 8.270 nan 0.000 0.441 57 S N 1.402 116.956 115.700 -0.243 0.000 2.374 57 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 57 S C 1.603 176.183 174.600 -0.034 0.000 1.037 57 S CA 2.028 60.179 58.200 -0.082 0.000 1.024 57 S CB -0.714 62.486 63.200 -0.001 0.000 0.861 57 S HN 0.717 nan 8.310 nan 0.000 0.456 58 Y N -0.040 120.298 120.300 0.062 0.000 2.578 58 Y HA 0.355 4.905 4.550 -0.000 0.000 0.297 58 Y C 1.728 177.634 175.900 0.010 0.000 1.176 58 Y CA -0.926 57.182 58.100 0.013 0.000 1.315 58 Y CB -1.080 37.360 38.460 -0.034 0.000 1.031 58 Y HN 0.228 nan 8.280 nan 0.000 0.524 59 F N 2.227 122.073 119.950 -0.173 0.000 2.065 59 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 59 F C 1.987 177.786 175.800 -0.002 0.000 1.112 59 F CA 2.225 60.189 58.000 -0.060 0.000 1.212 59 F CB -0.381 38.563 39.000 -0.094 0.000 0.975 59 F HN 0.075 nan 8.300 nan 0.000 0.476 60 N N 0.507 119.225 118.700 0.029 0.000 2.188 60 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 60 N C 1.431 176.880 175.510 -0.101 0.000 1.018 60 N CA 1.578 54.591 53.050 -0.063 0.000 0.858 60 N CB -0.558 37.972 38.487 0.072 0.000 0.989 60 N HN 0.410 nan 8.380 nan 0.000 0.426 61 D N 0.523 120.903 120.400 -0.033 0.000 2.117 61 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 61 D C 1.582 177.862 176.300 -0.034 0.000 0.982 61 D CA 0.582 54.572 54.000 -0.017 0.000 0.828 61 D CB -0.502 40.305 40.800 0.013 0.000 0.967 61 D HN 0.398 nan 8.370 nan 0.000 0.464 62 N N 0.225 118.877 118.700 -0.080 0.000 2.120 62 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 62 N C 1.755 177.165 175.510 -0.167 0.000 1.024 62 N CA 1.069 54.046 53.050 -0.122 0.000 0.852 62 N CB 0.065 38.389 38.487 -0.271 0.000 1.003 62 N HN 0.090 nan 8.380 nan 0.000 0.424 63 C N 0.973 120.083 119.300 -0.318 0.000 2.429 63 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 63 C C 2.226 177.117 174.990 -0.165 0.000 1.262 63 C CA 0.340 59.179 59.018 -0.300 0.000 1.733 63 C CB -1.017 26.468 27.740 -0.425 0.000 2.010 63 C HN 0.533 nan 8.230 nan 0.000 0.483 64 D N -0.061 120.275 120.400 -0.107 0.000 2.123 64 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 64 D C 1.758 178.047 176.300 -0.018 0.000 0.992 64 D CA 1.302 55.270 54.000 -0.053 0.000 0.833 64 D CB -0.484 40.306 40.800 -0.018 0.000 0.954 64 D HN 0.612 nan 8.370 nan 0.000 0.455 65 F N 1.054 120.934 119.950 -0.117 0.000 2.084 65 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 65 F C 2.182 177.925 175.800 -0.094 0.000 1.111 65 F CA 1.017 58.959 58.000 -0.097 0.000 1.224 65 F CB -0.083 38.854 39.000 -0.105 0.000 0.991 65 F HN -0.223 nan 8.300 nan 0.000 0.471 66 M N 0.089 119.415 119.600 -0.457 0.000 2.539 66 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 66 M C 1.574 177.649 176.300 -0.375 0.000 1.069 66 M CA 0.702 55.694 55.300 -0.513 0.000 1.081 66 M CB -0.892 31.568 32.600 -0.232 0.000 1.412 66 M HN 0.194 nan 8.290 nan 0.000 0.482 67 V N -0.480 119.261 119.914 -0.288 0.000 3.528 67 V HA 0.006 4.126 4.120 -0.000 0.000 0.294 67 V C 1.875 177.855 176.094 -0.190 0.000 1.404 67 V CA 0.900 63.073 62.300 -0.210 0.000 1.065 67 V CB 0.177 31.912 31.823 -0.147 0.000 0.904 67 V HN 0.515 nan 8.190 nan 0.000 0.435 68 S N -0.418 115.152 115.700 -0.217 0.000 2.561 68 S HA 0.303 4.773 4.470 -0.000 0.000 0.225 68 S C 0.852 175.370 174.600 -0.137 0.000 0.977 68 S CA 0.611 58.731 58.200 -0.134 0.000 0.926 68 S CB 0.315 63.483 63.200 -0.054 0.000 0.769 68 S HN 0.615 nan 8.310 nan 0.000 0.533 69 G N 0.330 109.001 108.800 -0.215 0.000 2.645 69 G HA2 0.590 4.549 3.960 -0.000 0.000 0.292 69 G HA3 0.590 4.549 3.960 -0.000 0.000 0.292 69 G C -3.529 171.179 174.900 -0.321 0.000 1.415 69 G CA -1.449 43.529 45.100 -0.202 0.000 0.785 69 G HN 0.052 nan 8.290 nan 0.000 0.483 70 P HA 0.490 nan 4.420 nan 0.000 0.271 70 P C -0.287 176.586 177.300 -0.711 0.000 1.244 70 P CA -0.112 62.535 63.100 -0.756 0.000 0.793 70 P CB 0.654 31.666 31.700 -1.147 0.000 0.984 71 I N -3.403 116.847 120.570 -0.533 0.000 3.004 71 I HA 0.594 4.764 4.170 -0.000 0.000 0.305 71 I C -1.575 174.604 176.117 0.103 0.000 1.312 71 I CA -1.117 60.114 61.300 -0.117 0.000 0.992 71 I CB 2.145 40.023 38.000 -0.203 0.000 1.282 71 I HN 0.079 nan 8.210 nan 0.000 0.449 72 I N 3.068 123.800 120.570 0.270 0.000 2.465 72 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 72 I C -0.319 175.868 176.117 0.115 0.000 1.014 72 I CA -0.574 60.912 61.300 0.309 0.000 1.093 72 I CB 2.430 40.674 38.000 0.406 0.000 1.267 72 I HN 0.763 nan 8.210 nan 0.000 0.431 73 S N 7.156 122.953 115.700 0.161 0.000 2.429 73 S HA 0.777 5.247 4.470 -0.000 0.000 0.302 73 S C -0.642 174.126 174.600 0.281 0.000 1.115 73 S CA -0.632 57.613 58.200 0.074 0.000 1.095 73 S CB 1.053 64.311 63.200 0.095 0.000 0.987 73 S HN 0.435 nan 8.310 nan 0.000 0.474 74 I N 2.359 123.008 120.570 0.132 0.000 2.582 74 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 74 I C -1.041 174.962 176.117 -0.189 0.000 1.066 74 I CA -1.216 60.031 61.300 -0.089 0.000 1.053 74 I CB 2.390 40.178 38.000 -0.355 0.000 1.241 74 I HN 0.373 nan 8.210 nan 0.000 0.421 75 V N 5.956 125.650 119.914 -0.367 0.000 2.384 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 75 V C -0.910 175.009 176.094 -0.292 0.000 1.020 75 V CA -0.541 61.586 62.300 -0.288 0.000 0.850 75 V CB 1.121 32.706 31.823 -0.398 0.000 0.987 75 V HN 0.451 nan 8.190 nan 0.000 0.436 76 Y N 2.745 123.027 120.300 -0.030 0.000 2.409 76 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 76 Y C 0.324 176.250 175.900 0.043 0.000 1.033 76 Y CA -0.527 57.576 58.100 0.005 0.000 1.094 76 Y CB 1.960 40.401 38.460 -0.031 0.000 1.210 76 Y HN 0.646 nan 8.280 nan 0.000 0.456 77 E N 1.977 122.360 120.200 0.304 0.000 2.210 77 E HA 0.732 5.082 4.350 -0.000 0.000 0.266 77 E C -0.749 176.046 176.600 0.325 0.000 0.883 77 E CA -0.637 55.904 56.400 0.235 0.000 0.761 77 E CB 1.688 31.465 29.700 0.128 0.000 1.156 77 E HN 0.857 nan 8.360 nan 0.000 0.412 78 G N 1.547 110.543 108.800 0.327 0.000 2.349 78 G HA2 0.162 4.122 3.960 -0.000 0.000 0.294 78 G HA3 0.162 4.122 3.960 -0.000 0.000 0.294 78 G C -1.073 173.962 174.900 0.225 0.000 1.380 78 G CA -0.788 44.454 45.100 0.236 0.000 0.811 78 G HN 0.388 nan 8.290 nan 0.000 0.519 79 T N 1.288 115.877 114.554 0.059 0.000 2.817 79 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 79 T C 0.594 175.410 174.700 0.193 0.000 0.958 79 T CA 1.488 63.634 62.100 0.078 0.000 1.157 79 T CB 0.771 69.632 68.868 -0.012 0.000 0.898 79 T HN 1.014 nan 8.240 nan 0.000 0.536 80 D N 1.837 122.329 120.400 0.154 0.000 2.751 80 D HA -0.260 4.380 4.640 -0.000 0.000 0.233 80 D C 1.238 177.646 176.300 0.181 0.000 1.149 80 D CA 0.780 54.863 54.000 0.139 0.000 0.682 80 D CB -1.089 39.776 40.800 0.109 0.000 1.068 80 D HN 0.703 nan 8.370 nan 0.000 0.429 81 A N -0.089 122.870 122.820 0.232 0.000 1.917 81 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 81 A C 2.502 179.979 177.584 -0.180 0.000 1.182 81 A CA 1.697 53.731 52.037 -0.004 0.000 0.633 81 A CB -0.491 18.544 19.000 0.059 0.000 0.819 81 A HN 0.574 nan 8.150 nan 0.000 0.448 82 I N -1.006 119.532 120.570 -0.054 0.000 2.076 82 I HA -0.246 3.924 4.170 -0.000 0.000 0.237 82 I C 2.887 178.961 176.117 -0.071 0.000 1.059 82 I CA 1.769 63.033 61.300 -0.060 0.000 1.317 82 I CB -0.516 37.477 38.000 -0.011 0.000 1.037 82 I HN 0.448 nan 8.210 nan 0.000 0.398 83 S N 0.613 116.295 115.700 -0.029 0.000 2.356 83 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 83 S C 2.121 176.701 174.600 -0.033 0.000 1.032 83 S CA 1.268 59.457 58.200 -0.019 0.000 1.005 83 S CB -0.082 63.124 63.200 0.010 0.000 0.867 83 S HN 0.217 nan 8.310 nan 0.000 0.449 84 K N 1.047 121.434 120.400 -0.021 0.000 2.057 84 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 84 K C 2.047 178.566 176.600 -0.135 0.000 1.049 84 K CA 1.224 57.511 56.287 -0.001 0.000 0.931 84 K CB -0.682 31.951 32.500 0.220 0.000 0.714 84 K HN 0.502 nan 8.250 nan 0.000 0.440 85 I N 0.589 120.964 120.570 -0.326 0.000 2.546 85 I HA -0.162 4.008 4.170 -0.000 0.000 0.255 85 I C 2.581 178.582 176.117 -0.193 0.000 1.163 85 I CA 0.504 61.586 61.300 -0.363 0.000 1.457 85 I CB -0.096 37.599 38.000 -0.508 0.000 1.092 85 I HN 0.100 nan 8.210 nan 0.000 0.434 86 R N 1.050 121.466 120.500 -0.141 0.000 2.075 86 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 86 R C 2.330 178.593 176.300 -0.061 0.000 1.126 86 R CA 1.234 57.279 56.100 -0.091 0.000 0.963 86 R CB -0.239 30.023 30.300 -0.063 0.000 0.858 86 R HN 0.328 nan 8.270 nan 0.000 0.435 87 R N 0.088 120.558 120.500 -0.050 0.000 2.073 87 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 87 R C 2.304 178.585 176.300 -0.030 0.000 1.134 87 R CA 1.060 57.144 56.100 -0.027 0.000 0.952 87 R CB -0.392 29.901 30.300 -0.011 0.000 0.850 87 R HN 0.047 nan 8.270 nan 0.000 0.433 88 L N 1.484 122.679 121.223 -0.047 0.000 2.042 88 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 88 L C 2.568 179.411 176.870 -0.045 0.000 1.076 88 L CA 1.776 56.589 54.840 -0.046 0.000 0.749 88 L CB -0.596 41.419 42.059 -0.074 0.000 0.893 88 L HN 0.235 nan 8.230 nan 0.000 0.432 89 Q N -0.631 119.135 119.800 -0.057 0.000 2.084 89 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 89 Q C 1.371 177.359 176.000 -0.020 0.000 0.978 89 Q CA 1.130 56.909 55.803 -0.040 0.000 0.844 89 Q CB -0.238 28.470 28.738 -0.050 0.000 0.898 89 Q HN 0.554 nan 8.270 nan 0.000 0.426 90 G N 1.261 110.050 108.800 -0.019 0.000 2.578 90 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.284 90 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.284 90 G C -0.366 174.533 174.900 -0.001 0.000 1.283 90 G CA 0.298 45.393 45.100 -0.008 0.000 0.944 90 G HN 0.823 nan 8.290 nan 0.000 0.558 91 N N -2.073 116.627 118.700 -0.001 0.000 2.647 91 N HA 0.593 5.333 4.740 -0.000 0.000 0.266 91 N C 0.906 176.413 175.510 -0.004 0.000 1.373 91 N CA -0.558 52.492 53.050 0.000 0.000 0.807 91 N CB 0.580 39.068 38.487 0.003 0.000 1.513 91 N HN 0.369 nan 8.380 nan 0.000 0.505 92 I N -0.120 120.445 120.570 -0.008 0.000 2.657 92 I HA -0.123 4.047 4.170 -0.000 0.000 0.261 92 I C 1.240 177.351 176.117 -0.010 0.000 1.212 92 I CA 1.100 62.393 61.300 -0.012 0.000 1.453 92 I CB -1.170 36.818 38.000 -0.020 0.000 1.092 92 I HN 0.581 nan 8.210 nan 0.000 0.452 93 L N -0.217 121.002 121.223 -0.007 0.000 2.607 93 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 93 L C 0.123 176.991 176.870 -0.003 0.000 1.123 93 L CA 0.313 55.150 54.840 -0.005 0.000 0.890 93 L CB -0.073 41.984 42.059 -0.003 0.000 1.103 93 L HN 0.072 nan 8.230 nan 0.000 0.468 94 T N 0.386 114.938 114.554 -0.003 0.000 2.912 94 T HA 0.343 4.692 4.350 -0.000 0.000 0.326 94 T C -2.493 172.205 174.700 -0.003 0.000 1.080 94 T CA -1.413 60.685 62.100 -0.002 0.000 1.000 94 T CB 1.472 70.340 68.868 -0.001 0.000 1.008 94 T HN -0.233 nan 8.240 nan 0.000 0.473 95 P HA 0.330 nan 4.420 nan 0.000 0.267 95 P C 1.186 178.484 177.300 -0.003 0.000 1.200 95 P CA 0.904 64.002 63.100 -0.003 0.000 0.772 95 P CB 0.487 32.185 31.700 -0.003 0.000 0.855 96 G N 0.516 109.313 108.800 -0.004 0.000 2.259 96 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.217 96 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.217 96 G C 0.364 175.261 174.900 -0.005 0.000 1.001 96 G CA 0.295 45.393 45.100 -0.003 0.000 0.627 96 G HN 0.836 nan 8.290 nan 0.000 0.501 97 T N -1.182 113.368 114.554 -0.006 0.000 2.923 97 T HA 0.753 5.103 4.350 -0.000 0.000 0.281 97 T C 1.702 176.397 174.700 -0.009 0.000 0.995 97 T CA -0.173 61.921 62.100 -0.009 0.000 0.985 97 T CB 1.649 70.511 68.868 -0.009 0.000 1.114 97 T HN 0.209 nan 8.240 nan 0.000 0.548 98 I N 0.255 120.818 120.570 -0.012 0.000 2.142 98 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 98 I C 3.112 179.228 176.117 -0.003 0.000 1.078 98 I CA 1.286 62.581 61.300 -0.008 0.000 1.343 98 I CB -0.366 37.628 38.000 -0.010 0.000 1.046 98 I HN 0.649 nan 8.210 nan 0.000 0.405 99 R N 0.637 121.136 120.500 -0.002 0.000 2.092 99 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 99 R C 2.429 178.727 176.300 -0.004 0.000 1.119 99 R CA 1.311 57.411 56.100 0.000 0.000 0.970 99 R CB -0.620 29.681 30.300 0.002 0.000 0.864 99 R HN 0.450 nan 8.270 nan 0.000 0.440 100 G N 0.827 109.624 108.800 -0.005 0.000 2.432 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 100 G C 0.811 175.707 174.900 -0.005 0.000 1.135 100 G CA 0.923 46.020 45.100 -0.005 0.000 0.767 100 G HN 0.228 nan 8.290 nan 0.000 0.550 101 D N -0.274 120.123 120.400 -0.005 0.000 2.277 101 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 101 D C 2.271 178.568 176.300 -0.004 0.000 0.970 101 D CA 0.391 54.388 54.000 -0.005 0.000 0.874 101 D CB 0.318 41.115 40.800 -0.005 0.000 0.982 101 D HN 0.352 nan 8.370 nan 0.000 0.504 102 L N -0.558 120.663 121.223 -0.003 0.000 2.817 102 L HA 0.437 4.777 4.340 -0.000 0.000 0.248 102 L C 0.646 177.516 176.870 -0.000 0.000 1.133 102 L CA -0.186 54.654 54.840 -0.001 0.000 0.935 102 L CB 0.694 42.753 42.059 0.000 0.000 1.266 102 L HN -0.174 nan 8.230 nan 0.000 0.535 103 A N 0.267 123.085 122.820 -0.003 0.000 2.354 103 A HA 0.695 5.014 4.320 -0.000 0.000 0.321 103 A C -0.482 177.091 177.584 -0.018 0.000 1.125 103 A CA -0.286 51.746 52.037 -0.008 0.000 0.799 103 A CB 1.217 20.214 19.000 -0.005 0.000 1.293 103 A HN 0.104 nan 8.150 nan 0.000 0.452 104 N N 0.332 119.015 118.700 -0.028 0.000 2.604 104 N HA 0.182 4.922 4.740 -0.000 0.000 0.284 104 N C -1.680 173.800 175.510 -0.050 0.000 1.716 104 N CA -0.087 52.944 53.050 -0.033 0.000 0.859 104 N CB 0.607 39.079 38.487 -0.026 0.000 1.403 104 N HN 0.724 nan 8.380 nan 0.000 0.501 105 D N 0.026 120.386 120.400 -0.066 0.000 2.623 105 D HA 0.130 4.770 4.640 -0.000 0.000 0.241 105 D C 0.652 176.884 176.300 -0.113 0.000 1.241 105 D CA -0.393 53.549 54.000 -0.098 0.000 0.788 105 D CB 1.295 42.017 40.800 -0.131 0.000 1.413 105 D HN 0.017 nan 8.370 nan 0.000 0.429 106 I N 0.583 121.071 120.570 -0.137 0.000 3.419 106 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 106 I C 1.561 177.546 176.117 -0.220 0.000 1.268 106 I CA 0.687 61.893 61.300 -0.156 0.000 1.414 106 I CB -0.688 37.220 38.000 -0.154 0.000 1.074 106 I HN 0.407 nan 8.210 nan 0.000 0.457 107 R N 1.667 122.004 120.500 -0.272 0.000 2.119 107 R HA 0.209 4.549 4.340 -0.000 0.000 0.202 107 R C 0.439 176.456 176.300 -0.472 0.000 1.114 107 R CA 0.143 56.018 56.100 -0.375 0.000 1.089 107 R CB 0.175 30.208 30.300 -0.446 0.000 1.000 107 R HN 0.327 nan 8.270 nan 0.000 0.487 108 E N 2.549 122.423 120.200 -0.543 0.000 1.856 108 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 108 E C -0.946 175.580 176.600 -0.123 0.000 1.137 108 E CA -0.163 55.959 56.400 -0.464 0.000 1.007 108 E CB 0.381 29.821 29.700 -0.433 0.000 1.117 108 E HN 0.408 nan 8.360 nan 0.000 0.438 109 N N 3.144 121.835 118.700 -0.014 0.000 2.467 109 N HA 0.125 4.865 4.740 -0.000 0.000 0.278 109 N C 0.619 176.177 175.510 0.080 0.000 1.306 109 N CA -0.390 52.674 53.050 0.024 0.000 0.905 109 N CB -0.032 38.460 38.487 0.008 0.000 1.236 109 N HN 0.389 nan 8.380 nan 0.000 0.509 110 L N -1.944 119.352 121.223 0.122 0.000 5.494 110 L HA -0.332 4.008 4.340 -0.000 0.000 0.449 110 L C 0.380 177.321 176.870 0.118 0.000 0.949 110 L CA 1.776 56.689 54.840 0.122 0.000 1.082 110 L CB -1.106 40.994 42.059 0.068 0.000 1.354 110 L HN 0.554 nan 8.230 nan 0.000 0.687 111 I N -2.047 118.590 120.570 0.112 0.000 2.913 111 I HA 0.499 4.669 4.170 -0.000 0.000 0.302 111 I C -0.911 175.296 176.117 0.149 0.000 1.246 111 I CA -0.774 60.592 61.300 0.110 0.000 1.010 111 I CB 2.251 40.287 38.000 0.059 0.000 1.259 111 I HN 0.113 nan 8.210 nan 0.000 0.434 112 H N 5.610 124.721 119.070 0.068 0.000 2.572 112 H HA 0.871 5.427 4.556 -0.000 0.000 0.359 112 H C -1.595 173.779 175.328 0.077 0.000 1.134 112 H CA -0.239 55.864 56.048 0.092 0.000 1.187 112 H CB 1.996 31.820 29.762 0.103 0.000 1.597 112 H HN 0.742 nan 8.280 nan 0.000 0.524 113 A N 3.310 125.626 122.820 -0.839 0.000 2.427 113 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 113 A C -0.647 176.573 177.584 -0.606 0.000 1.036 113 A CA -0.733 50.980 52.037 -0.541 0.000 0.701 113 A CB 1.153 20.007 19.000 -0.242 0.000 1.250 113 A HN 0.762 nan 8.150 nan 0.000 0.412 114 S N 1.622 117.154 115.700 -0.280 0.000 2.558 114 S HA 0.104 4.574 4.470 -0.000 0.000 0.293 114 S C 0.685 175.258 174.600 -0.045 0.000 1.292 114 S CA 0.664 58.836 58.200 -0.046 0.000 1.063 114 S CB 0.399 63.625 63.200 0.044 0.000 0.831 114 S HN 0.793 nan 8.310 nan 0.000 0.499 115 D N -0.251 120.160 120.400 0.018 0.000 2.363 115 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 115 D C 0.346 176.658 176.300 0.021 0.000 1.093 115 D CA -0.094 53.918 54.000 0.019 0.000 0.837 115 D CB -0.008 40.824 40.800 0.054 0.000 0.948 115 D HN 0.455 nan 8.370 nan 0.000 0.507 116 S N -1.449 114.264 115.700 0.023 0.000 2.615 116 S HA 0.216 4.686 4.470 -0.000 0.000 0.268 116 S C 0.379 174.993 174.600 0.024 0.000 1.146 116 S CA -0.818 57.395 58.200 0.021 0.000 0.818 116 S CB 1.308 64.522 63.200 0.023 0.000 1.111 116 S HN -0.122 nan 8.310 nan 0.000 0.465 117 E N 0.584 120.798 120.200 0.023 0.000 2.150 117 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 117 E C 0.728 177.345 176.600 0.027 0.000 0.985 117 E CA 1.436 57.852 56.400 0.026 0.000 0.814 117 E CB -0.174 29.540 29.700 0.024 0.000 0.752 117 E HN 0.578 nan 8.360 nan 0.000 0.466 118 D N 0.600 121.013 120.400 0.022 0.000 2.077 118 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 118 D C 2.153 178.465 176.300 0.020 0.000 0.986 118 D CA 0.978 54.988 54.000 0.018 0.000 0.829 118 D CB -0.211 40.596 40.800 0.011 0.000 0.983 118 D HN -0.018 nan 8.370 nan 0.000 0.453 119 S N 1.315 117.027 115.700 0.021 0.000 2.368 119 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 119 S C 2.216 176.842 174.600 0.045 0.000 1.044 119 S CA 1.480 59.693 58.200 0.022 0.000 1.062 119 S CB -0.432 62.791 63.200 0.039 0.000 0.931 119 S HN 0.386 nan 8.310 nan 0.000 0.440 120 A N 1.338 124.192 122.820 0.057 0.000 1.873 120 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 120 A C 2.406 180.043 177.584 0.088 0.000 1.193 120 A CA 2.060 54.144 52.037 0.079 0.000 0.629 120 A CB -1.196 17.840 19.000 0.060 0.000 0.826 120 A HN 0.356 nan 8.150 nan 0.000 0.447 121 V N 0.543 120.496 119.914 0.064 0.000 2.287 121 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 121 V C 2.423 178.557 176.094 0.067 0.000 1.053 121 V CA 2.366 64.704 62.300 0.064 0.000 1.027 121 V CB -0.883 30.966 31.823 0.043 0.000 0.646 121 V HN 0.614 nan 8.190 nan 0.000 0.447 122 D N 0.266 120.693 120.400 0.044 0.000 2.088 122 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 122 D C 2.237 178.562 176.300 0.042 0.000 0.992 122 D CA 1.890 55.902 54.000 0.021 0.000 0.831 122 D CB -0.127 40.665 40.800 -0.013 0.000 0.973 122 D HN 0.579 nan 8.370 nan 0.000 0.447 123 E N -0.115 120.122 120.200 0.061 0.000 2.118 123 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 123 E C 2.402 179.220 176.600 0.363 0.000 0.992 123 E CA 0.545 57.045 56.400 0.166 0.000 0.804 123 E CB -0.015 29.783 29.700 0.165 0.000 0.741 123 E HN 0.418 nan 8.360 nan 0.000 0.458 124 I N 0.826 121.574 120.570 0.296 0.000 2.315 124 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 124 I C 2.226 178.553 176.117 0.350 0.000 1.117 124 I CA 0.664 62.194 61.300 0.383 0.000 1.404 124 I CB -0.184 37.963 38.000 0.245 0.000 1.071 124 I HN 0.037 nan 8.210 nan 0.000 0.419 125 S N 1.256 117.075 115.700 0.198 0.000 2.353 125 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 125 S C 2.023 176.668 174.600 0.075 0.000 1.035 125 S CA 1.341 59.617 58.200 0.127 0.000 1.025 125 S CB -0.404 62.834 63.200 0.062 0.000 0.902 125 S HN 0.324 nan 8.310 nan 0.000 0.440 126 I N -0.181 120.387 120.570 -0.004 0.000 2.118 126 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 126 I C 2.146 178.060 176.117 -0.338 0.000 1.070 126 I CA 1.673 62.834 61.300 -0.232 0.000 1.327 126 I CB -0.351 37.410 38.000 -0.397 0.000 1.034 126 I HN 0.387 nan 8.210 nan 0.000 0.405 127 W N -0.700 120.605 121.300 0.008 0.000 2.737 127 W HA 0.071 4.731 4.660 -0.000 0.000 0.262 127 W C 0.590 176.824 176.519 -0.474 0.000 1.282 127 W CA -0.102 57.139 57.345 -0.174 0.000 1.386 127 W CB 0.026 29.378 29.460 -0.179 0.000 1.099 127 W HN -0.100 nan 8.180 nan 0.000 0.621 128 F N -0.304 119.830 119.950 0.307 0.000 2.593 128 F HA 0.315 4.842 4.527 -0.000 0.000 0.336 128 F C -1.718 174.157 175.800 0.126 0.000 1.491 128 F CA -2.376 55.749 58.000 0.209 0.000 1.114 128 F CB 0.220 39.330 39.000 0.184 0.000 1.468 128 F HN -0.289 nan 8.300 nan 0.000 0.579 129 P HA -0.224 nan 4.420 nan 0.000 0.222 129 P C 0.435 177.806 177.300 0.119 0.000 1.159 129 P CA 1.682 64.850 63.100 0.113 0.000 0.920 129 P CB 0.233 31.973 31.700 0.067 0.000 0.793 130 E N 0.000 120.280 120.200 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 56.465 56.400 0.108 0.000 0.976 130 E CB 0.000 29.764 29.700 0.106 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440