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 1dmg_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQVDLLNVKG EKVGTLEISD FVFNIDPNYD VMWRYVDMQL SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXDWSKKL DATA SEQUENCE NKKMKKLALR SALSVKYREN KLLVLDDLKL ERPKTKSLKE ILQNLQLSDK DATA SEQUENCE KTLIVLPWKE EGYMNVKLSG RNLPDVKVII ADNPNNSKNG EKAVRIDGLN DATA SEQUENCE VFDMLKYDYL VLTRDMVSKI EEVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.541 177.584 -0.072 0.000 1.274 2 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 2 A CB 0.000 18.790 19.000 -0.351 0.000 0.831 3 Q N -0.189 119.628 119.800 0.027 0.000 2.394 3 Q HA 0.715 5.059 4.340 0.007 0.000 0.273 3 Q C -1.421 174.641 176.000 0.103 0.000 1.089 3 Q CA -0.896 54.922 55.803 0.026 0.000 0.812 3 Q CB 2.649 31.410 28.738 0.040 0.000 1.353 3 Q HN 1.182 nan 8.270 nan 0.000 0.438 4 V N 1.173 121.104 119.914 0.030 0.000 2.971 4 V HA 0.275 4.400 4.120 0.007 0.000 0.309 4 V C -1.519 174.579 176.094 0.007 0.000 1.130 4 V CA -0.709 61.621 62.300 0.050 0.000 0.964 4 V CB 2.418 34.240 31.823 -0.001 0.000 1.029 4 V HN 0.712 nan 8.190 nan 0.000 0.427 5 D N 3.617 124.025 120.400 0.012 0.000 2.414 5 D HA 0.310 4.954 4.640 0.007 0.000 0.242 5 D C -0.367 175.930 176.300 -0.005 0.000 1.129 5 D CA 0.296 54.298 54.000 0.003 0.000 0.885 5 D CB 1.503 42.307 40.800 0.006 0.000 1.198 5 D HN 0.383 nan 8.370 nan 0.000 0.437 6 L N 3.115 124.334 121.223 -0.006 0.000 2.272 6 L HA 0.359 4.703 4.340 0.007 0.000 0.289 6 L C -1.000 175.870 176.870 -0.000 0.000 1.032 6 L CA -0.269 54.566 54.840 -0.007 0.000 0.810 6 L CB 0.557 42.612 42.059 -0.007 0.000 1.205 6 L HN 0.251 nan 8.230 nan 0.000 0.422 7 L N 3.870 125.094 121.223 0.001 0.000 2.313 7 L HA 0.633 4.977 4.340 0.007 0.000 0.268 7 L C -0.289 176.585 176.870 0.007 0.000 1.010 7 L CA -1.057 53.785 54.840 0.003 0.000 0.814 7 L CB 1.713 43.772 42.059 0.001 0.000 1.304 7 L HN 0.713 nan 8.230 nan 0.000 0.441 8 N N -0.686 118.018 118.700 0.007 0.000 2.563 8 N HA 0.251 4.995 4.740 0.007 0.000 0.288 8 N C 0.427 175.942 175.510 0.008 0.000 1.246 8 N CA -0.770 52.286 53.050 0.011 0.000 0.946 8 N CB 0.697 39.190 38.487 0.010 0.000 1.213 8 N HN 0.384 nan 8.380 nan 0.000 0.578 9 V N -3.449 116.472 119.914 0.011 0.000 3.241 9 V HA 0.040 4.164 4.120 0.007 0.000 0.269 9 V C 1.210 177.306 176.094 0.002 0.000 1.151 9 V CA 1.131 63.436 62.300 0.008 0.000 1.158 9 V CB -1.031 30.800 31.823 0.013 0.000 0.764 9 V HN 0.589 nan 8.190 nan 0.000 0.508 10 K N 0.848 121.249 120.400 0.001 0.000 2.444 10 K HA 0.356 4.680 4.320 0.007 0.000 0.193 10 K C 1.516 178.113 176.600 -0.005 0.000 1.024 10 K CA 0.556 56.842 56.287 -0.002 0.000 1.077 10 K CB 0.167 32.667 32.500 -0.000 0.000 0.833 10 K HN 0.726 nan 8.250 nan 0.000 0.517 11 G N 1.977 110.774 108.800 -0.005 0.000 2.143 11 G HA2 -0.277 3.687 3.960 0.007 0.000 0.249 11 G HA3 -0.277 3.687 3.960 0.007 0.000 0.249 11 G C -0.391 174.505 174.900 -0.006 0.000 0.981 11 G CA 0.065 45.159 45.100 -0.009 0.000 0.665 11 G HN 0.388 nan 8.290 nan 0.000 0.528 12 E N -0.008 120.191 120.200 -0.002 0.000 2.283 12 E HA 0.451 4.805 4.350 0.007 0.000 0.271 12 E C 0.322 176.923 176.600 0.000 0.000 1.031 12 E CA -0.699 55.701 56.400 -0.001 0.000 0.868 12 E CB 1.153 30.854 29.700 0.000 0.000 1.094 12 E HN 0.270 nan 8.360 nan 0.000 0.401 13 K N 1.616 122.016 120.400 0.001 0.000 2.276 13 K HA 0.096 4.420 4.320 0.007 0.000 0.283 13 K C 0.424 177.026 176.600 0.003 0.000 1.044 13 K CA -0.164 56.124 56.287 0.002 0.000 0.944 13 K CB 0.663 33.164 32.500 0.002 0.000 1.012 13 K HN 0.437 nan 8.250 nan 0.000 0.472 14 V N 0.464 120.380 119.914 0.003 0.000 3.605 14 V HA 0.485 4.609 4.120 0.007 0.000 0.284 14 V C 0.460 176.557 176.094 0.004 0.000 1.386 14 V CA 0.431 62.734 62.300 0.005 0.000 1.053 14 V CB 0.051 31.878 31.823 0.007 0.000 0.857 14 V HN 0.826 nan 8.190 nan 0.000 0.436 15 G N -0.749 108.053 108.800 0.003 0.000 2.342 15 G HA2 0.495 4.459 3.960 0.007 0.000 0.297 15 G HA3 0.495 4.459 3.960 0.007 0.000 0.297 15 G C -1.321 173.579 174.900 -0.001 0.000 1.313 15 G CA 0.024 45.125 45.100 0.002 0.000 0.830 15 G HN 0.017 nan 8.290 nan 0.000 0.506 16 T N 0.965 115.518 114.554 -0.002 0.000 2.892 16 T HA 0.475 4.829 4.350 0.007 0.000 0.311 16 T C -0.749 173.944 174.700 -0.012 0.000 1.033 16 T CA -0.258 61.840 62.100 -0.004 0.000 0.991 16 T CB 1.193 70.062 68.868 0.001 0.000 0.981 16 T HN 0.535 nan 8.240 nan 0.000 0.457 17 L N 3.725 124.934 121.223 -0.024 0.000 2.290 17 L HA 0.555 4.899 4.340 0.007 0.000 0.284 17 L C 0.208 177.044 176.870 -0.057 0.000 1.078 17 L CA -0.473 54.343 54.840 -0.041 0.000 0.815 17 L CB 0.903 42.924 42.059 -0.063 0.000 1.162 17 L HN 0.491 nan 8.230 nan 0.000 0.435 18 E N 5.476 125.649 120.200 -0.046 0.000 2.229 18 E HA 0.469 4.823 4.350 0.007 0.000 0.283 18 E C -0.899 175.657 176.600 -0.073 0.000 1.030 18 E CA -0.159 56.212 56.400 -0.048 0.000 0.836 18 E CB 0.467 30.154 29.700 -0.021 0.000 1.068 18 E HN 0.500 nan 8.360 nan 0.000 0.401 19 I N 0.647 121.146 120.570 -0.118 0.000 2.785 19 I HA 0.541 4.715 4.170 0.007 0.000 0.302 19 I C -0.161 175.950 176.117 -0.009 0.000 1.069 19 I CA -1.224 60.000 61.300 -0.127 0.000 1.045 19 I CB 2.096 39.810 38.000 -0.477 0.000 1.236 19 I HN 0.370 nan 8.210 nan 0.000 0.429 20 S N 2.564 118.357 115.700 0.155 0.000 2.525 20 S HA 0.030 4.504 4.470 0.007 0.000 0.285 20 S C 0.761 175.452 174.600 0.152 0.000 1.283 20 S CA -0.069 58.228 58.200 0.162 0.000 1.072 20 S CB 0.051 63.365 63.200 0.190 0.000 0.867 20 S HN 0.772 nan 8.310 nan 0.000 0.492 21 D N 3.803 124.255 120.400 0.087 0.000 2.224 21 D HA -0.099 4.545 4.640 0.007 0.000 0.205 21 D C 1.315 177.658 176.300 0.073 0.000 0.965 21 D CA 0.932 54.963 54.000 0.051 0.000 0.852 21 D CB -0.057 40.773 40.800 0.049 0.000 0.947 21 D HN 0.746 nan 8.370 nan 0.000 0.494 22 F N 1.443 121.373 119.950 -0.034 0.000 2.216 22 F HA -0.193 4.335 4.527 0.001 0.000 0.300 22 F C 2.018 177.749 175.800 -0.115 0.000 1.085 22 F CA 1.024 58.987 58.000 -0.061 0.000 1.326 22 F CB 0.074 39.042 39.000 -0.054 0.000 1.027 22 F HN -0.240 nan 8.300 nan 0.000 0.497 23 V N -1.283 118.588 119.914 -0.072 0.000 2.575 23 V HA -0.115 4.009 4.120 0.007 0.000 0.242 23 V C 1.455 177.242 176.094 -0.511 0.000 1.045 23 V CA 1.388 63.464 62.300 -0.373 0.000 1.065 23 V CB -0.518 31.017 31.823 -0.479 0.000 0.717 23 V HN 0.210 nan 8.190 nan 0.000 0.467 24 F N -0.300 119.544 119.950 -0.177 0.000 2.678 24 F HA 0.345 4.875 4.527 0.005 0.000 0.305 24 F C 1.280 176.954 175.800 -0.210 0.000 1.090 24 F CA 0.165 58.032 58.000 -0.223 0.000 1.272 24 F CB 0.192 38.972 39.000 -0.367 0.000 1.060 24 F HN 0.164 nan 8.300 nan 0.000 0.576 25 N N 1.020 119.713 118.700 -0.012 0.000 2.536 25 N HA 0.173 4.917 4.740 0.007 0.000 0.286 25 N C -0.356 175.157 175.510 0.004 0.000 1.577 25 N CA -0.148 52.931 53.050 0.048 0.000 0.883 25 N CB 0.133 38.640 38.487 0.033 0.000 1.390 25 N HN 0.225 nan 8.380 nan 0.000 0.491 26 I N -3.057 117.467 120.570 -0.077 0.000 3.078 26 I HA 0.511 4.685 4.170 0.007 0.000 0.318 26 I C -0.261 175.799 176.117 -0.096 0.000 1.016 26 I CA -0.721 60.511 61.300 -0.114 0.000 1.130 26 I CB 0.748 38.610 38.000 -0.231 0.000 1.397 26 I HN -0.155 nan 8.210 nan 0.000 0.570 27 D N 4.015 124.358 120.400 -0.095 0.000 2.339 27 D HA 0.226 4.870 4.640 0.007 0.000 0.256 27 D C -2.190 173.993 176.300 -0.196 0.000 1.214 27 D CA -0.761 53.184 54.000 -0.092 0.000 0.877 27 D CB 0.612 41.386 40.800 -0.044 0.000 1.111 27 D HN 0.400 nan 8.370 nan 0.000 0.478 28 P HA -0.064 nan 4.420 nan 0.000 0.261 28 P C 0.038 176.960 177.300 -0.629 0.000 1.183 28 P CA -0.154 62.631 63.100 -0.524 0.000 0.761 28 P CB 0.584 31.860 31.700 -0.706 0.000 0.785 29 N N 2.973 121.424 118.700 -0.414 0.000 2.555 29 N HA 0.029 4.773 4.740 0.007 0.000 0.244 29 N C 0.839 176.213 175.510 -0.226 0.000 1.114 29 N CA -0.187 52.718 53.050 -0.243 0.000 0.963 29 N CB -0.130 38.276 38.487 -0.135 0.000 1.276 29 N HN 0.270 nan 8.380 nan 0.000 0.510 30 Y N 1.283 121.588 120.300 0.009 0.000 2.207 30 Y HA -0.204 4.350 4.550 0.007 0.000 0.287 30 Y C 1.960 177.960 175.900 0.168 0.000 1.156 30 Y CA 1.055 59.185 58.100 0.049 0.000 1.182 30 Y CB 0.155 38.719 38.460 0.173 0.000 0.979 30 Y HN 0.443 nan 8.280 nan 0.000 0.521 31 D N -0.332 120.250 120.400 0.303 0.000 2.097 31 D HA -0.151 4.493 4.640 0.007 0.000 0.195 31 D C 2.281 178.714 176.300 0.221 0.000 0.989 31 D CA 1.532 55.693 54.000 0.268 0.000 0.827 31 D CB -0.229 40.679 40.800 0.180 0.000 0.966 31 D HN 0.192 nan 8.370 nan 0.000 0.456 32 V N 1.187 121.185 119.914 0.140 0.000 2.427 32 V HA -0.201 3.923 4.120 0.007 0.000 0.248 32 V C 2.480 178.684 176.094 0.184 0.000 1.051 32 V CA 1.071 63.468 62.300 0.162 0.000 1.048 32 V CB -0.333 31.522 31.823 0.053 0.000 0.666 32 V HN 0.172 nan 8.190 nan 0.000 0.456 33 M N -1.204 118.407 119.600 0.019 0.000 2.067 33 M HA -0.222 4.262 4.480 0.007 0.000 0.260 33 M C 2.076 178.357 176.300 -0.032 0.000 1.069 33 M CA 2.322 57.558 55.300 -0.107 0.000 1.117 33 M CB -0.176 32.217 32.600 -0.345 0.000 1.334 33 M HN 0.409 nan 8.290 nan 0.000 0.407 34 W N -0.246 121.141 121.300 0.145 0.000 2.402 34 W HA -0.101 4.563 4.660 0.007 0.000 0.286 34 W C 2.537 179.118 176.519 0.103 0.000 1.221 34 W CA 0.679 58.100 57.345 0.126 0.000 1.257 34 W CB -0.259 29.265 29.460 0.107 0.000 1.120 34 W HN 0.227 nan 8.180 nan 0.000 0.551 35 R N -0.555 120.130 120.500 0.309 0.000 2.081 35 R HA -0.204 4.140 4.340 0.007 0.000 0.235 35 R C 1.818 178.108 176.300 -0.017 0.000 1.131 35 R CA 1.609 57.790 56.100 0.135 0.000 0.960 35 R CB -0.642 29.727 30.300 0.115 0.000 0.856 35 R HN 0.227 nan 8.270 nan 0.000 0.436 36 Y N -0.646 119.701 120.300 0.078 0.000 2.395 36 Y HA -0.104 4.450 4.550 0.007 0.000 0.293 36 Y C 2.151 178.099 175.900 0.080 0.000 1.123 36 Y CA 0.618 58.749 58.100 0.052 0.000 1.227 36 Y CB 0.037 38.503 38.460 0.011 0.000 1.012 36 Y HN -0.136 nan 8.280 nan 0.000 0.552 37 V N -0.162 119.885 119.914 0.221 0.000 2.358 37 V HA -0.268 3.856 4.120 0.007 0.000 0.246 37 V C 1.896 178.089 176.094 0.165 0.000 1.047 37 V CA 2.017 64.468 62.300 0.252 0.000 1.035 37 V CB -0.432 31.630 31.823 0.398 0.000 0.658 37 V HN 0.329 nan 8.190 nan 0.000 0.452 38 D N -0.234 120.250 120.400 0.140 0.000 2.104 38 D HA -0.176 4.468 4.640 0.007 0.000 0.194 38 D C 2.211 178.503 176.300 -0.014 0.000 0.994 38 D CA 1.562 55.597 54.000 0.058 0.000 0.830 38 D CB -0.206 40.622 40.800 0.047 0.000 0.959 38 D HN 0.361 nan 8.370 nan 0.000 0.452 39 M N 0.499 120.058 119.600 -0.068 0.000 2.159 39 M HA -0.189 4.295 4.480 0.007 0.000 0.263 39 M C 2.217 178.485 176.300 -0.053 0.000 1.063 39 M CA 1.337 56.574 55.300 -0.106 0.000 1.110 39 M CB -0.256 32.198 32.600 -0.243 0.000 1.374 39 M HN 0.070 nan 8.290 nan 0.000 0.411 40 Q N 0.053 119.842 119.800 -0.017 0.000 2.369 40 Q HA -0.062 4.282 4.340 0.007 0.000 0.206 40 Q C 1.634 177.593 176.000 -0.069 0.000 0.963 40 Q CA 1.056 56.850 55.803 -0.015 0.000 0.894 40 Q CB -0.182 28.575 28.738 0.031 0.000 0.965 40 Q HN 0.515 nan 8.270 nan 0.000 0.475 41 L N 0.954 122.128 121.223 -0.080 0.000 2.408 41 L HA 0.135 4.479 4.340 0.007 0.000 0.215 41 L C 1.218 178.042 176.870 -0.077 0.000 1.081 41 L CA 0.203 54.970 54.840 -0.121 0.000 0.840 41 L CB 0.412 42.389 42.059 -0.136 0.000 1.002 41 L HN 0.207 nan 8.230 nan 0.000 0.468 97 W N 1.872 123.179 121.300 0.012 0.000 2.425 97 W HA 0.031 4.695 4.660 0.007 0.000 0.277 97 W C 2.694 179.223 176.519 0.017 0.000 1.231 97 W CA 1.403 58.755 57.345 0.013 0.000 1.248 97 W CB -0.179 29.288 29.460 0.012 0.000 1.117 97 W HN 0.077 nan 8.180 nan 0.000 0.568 98 S N 0.472 116.302 115.700 0.217 0.000 2.355 98 S HA -0.203 4.271 4.470 0.007 0.000 0.222 98 S C 1.994 176.654 174.600 0.100 0.000 1.031 98 S CA 1.614 59.899 58.200 0.142 0.000 0.993 98 S CB -0.357 62.906 63.200 0.104 0.000 0.859 98 S HN 0.243 nan 8.310 nan 0.000 0.453 99 K N 0.691 121.129 120.400 0.062 0.000 2.057 99 K HA -0.124 4.200 4.320 0.007 0.000 0.207 99 K C 2.082 178.708 176.600 0.043 0.000 1.049 99 K CA 1.431 57.741 56.287 0.039 0.000 0.931 99 K CB -0.148 32.355 32.500 0.003 0.000 0.714 99 K HN 0.320 nan 8.250 nan 0.000 0.440 100 K N 0.288 120.710 120.400 0.037 0.000 2.057 100 K HA -0.147 4.177 4.320 0.007 0.000 0.207 100 K C 2.134 178.787 176.600 0.088 0.000 1.049 100 K CA 1.019 57.333 56.287 0.044 0.000 0.931 100 K CB -0.198 32.319 32.500 0.027 0.000 0.714 100 K HN 0.063 nan 8.250 nan 0.000 0.440 101 L N 2.217 123.518 121.223 0.130 0.000 2.046 101 L HA -0.146 4.198 4.340 0.007 0.000 0.208 101 L C 1.729 178.660 176.870 0.100 0.000 1.077 101 L CA 1.619 56.533 54.840 0.123 0.000 0.747 101 L CB -0.698 41.445 42.059 0.139 0.000 0.896 101 L HN 0.193 nan 8.230 nan 0.000 0.432 102 N N -0.327 118.437 118.700 0.107 0.000 2.120 102 N HA -0.175 4.569 4.740 0.007 0.000 0.188 102 N C 1.744 177.319 175.510 0.108 0.000 1.024 102 N CA 1.123 54.254 53.050 0.135 0.000 0.852 102 N CB -0.109 38.455 38.487 0.127 0.000 1.003 102 N HN 0.407 nan 8.380 nan 0.000 0.424 103 K N 1.192 121.631 120.400 0.065 0.000 2.057 103 K HA -0.068 4.256 4.320 0.007 0.000 0.207 103 K C 1.933 178.524 176.600 -0.015 0.000 1.049 103 K CA 1.045 57.347 56.287 0.026 0.000 0.931 103 K CB -0.032 32.480 32.500 0.019 0.000 0.714 103 K HN 0.197 nan 8.250 nan 0.000 0.440 104 K N 0.264 120.668 120.400 0.006 0.000 2.097 104 K HA -0.038 4.286 4.320 0.007 0.000 0.206 104 K C 2.198 178.754 176.600 -0.074 0.000 1.049 104 K CA 1.150 57.429 56.287 -0.013 0.000 0.933 104 K CB -0.020 32.499 32.500 0.031 0.000 0.717 104 K HN 0.144 nan 8.250 nan 0.000 0.442 105 M N 0.888 120.454 119.600 -0.058 0.000 2.132 105 M HA -0.158 4.326 4.480 0.007 0.000 0.263 105 M C 2.289 178.286 176.300 -0.504 0.000 1.065 105 M CA 1.452 56.679 55.300 -0.122 0.000 1.122 105 M CB -0.571 32.091 32.600 0.102 0.000 1.365 105 M HN 0.106 nan 8.290 nan 0.000 0.411 106 K N 1.054 121.105 120.400 -0.581 0.000 2.057 106 K HA -0.160 4.164 4.320 0.007 0.000 0.207 106 K C 1.905 178.199 176.600 -0.509 0.000 1.049 106 K CA 1.395 57.139 56.287 -0.905 0.000 0.931 106 K CB 0.071 32.386 32.500 -0.308 0.000 0.714 106 K HN 0.234 nan 8.250 nan 0.000 0.440 107 K N 0.453 120.679 120.400 -0.290 0.000 2.097 107 K HA -0.137 4.187 4.320 0.007 0.000 0.205 107 K C 2.102 178.545 176.600 -0.262 0.000 1.050 107 K CA 1.014 57.171 56.287 -0.216 0.000 0.938 107 K CB -0.156 32.273 32.500 -0.118 0.000 0.718 107 K HN 0.119 nan 8.250 nan 0.000 0.442 108 L N 1.087 122.146 121.223 -0.274 0.000 2.141 108 L HA -0.090 4.254 4.340 0.007 0.000 0.209 108 L C 2.148 178.835 176.870 -0.304 0.000 1.094 108 L CA 1.529 56.201 54.840 -0.280 0.000 0.763 108 L CB -0.519 41.410 42.059 -0.217 0.000 0.908 108 L HN 0.090 nan 8.230 nan 0.000 0.437 109 A N -0.518 122.081 122.820 -0.368 0.000 1.902 109 A HA -0.146 4.178 4.320 0.007 0.000 0.217 109 A C 2.237 179.659 177.584 -0.269 0.000 1.181 109 A CA 1.924 53.768 52.037 -0.322 0.000 0.623 109 A CB -0.810 17.930 19.000 -0.433 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.443 110 L N -1.195 119.865 121.223 -0.272 0.000 2.027 110 L HA -0.173 4.171 4.340 0.007 0.000 0.206 110 L C 2.861 179.574 176.870 -0.262 0.000 1.074 110 L CA 1.523 56.227 54.840 -0.226 0.000 0.745 110 L CB -0.458 41.479 42.059 -0.203 0.000 0.898 110 L HN 0.319 nan 8.230 nan 0.000 0.433 111 R N -0.571 119.746 120.500 -0.305 0.000 2.096 111 R HA -0.112 4.232 4.340 0.007 0.000 0.235 111 R C 2.503 178.616 176.300 -0.311 0.000 1.127 111 R CA 1.499 57.384 56.100 -0.358 0.000 0.968 111 R CB -0.392 29.656 30.300 -0.420 0.000 0.861 111 R HN 0.238 nan 8.270 nan 0.000 0.440 112 S N 0.702 116.223 115.700 -0.297 0.000 2.368 112 S HA -0.164 4.310 4.470 0.007 0.000 0.225 112 S C 2.095 176.542 174.600 -0.255 0.000 1.030 112 S CA 1.311 59.333 58.200 -0.297 0.000 0.999 112 S CB -0.228 62.771 63.200 -0.335 0.000 0.844 112 S HN 0.501 nan 8.310 nan 0.000 0.459 113 A N 1.355 124.036 122.820 -0.231 0.000 1.898 113 A HA 0.018 4.342 4.320 0.007 0.000 0.216 113 A C 2.122 179.637 177.584 -0.115 0.000 1.181 113 A CA 1.114 53.044 52.037 -0.180 0.000 0.620 113 A CB -0.725 18.175 19.000 -0.167 0.000 0.819 113 A HN 0.445 nan 8.150 nan 0.000 0.442 114 L N -0.404 120.742 121.223 -0.130 0.000 2.083 114 L HA -0.158 4.186 4.340 0.007 0.000 0.209 114 L C 2.786 179.693 176.870 0.063 0.000 1.083 114 L CA 1.436 56.248 54.840 -0.046 0.000 0.752 114 L CB -0.379 41.536 42.059 -0.239 0.000 0.899 114 L HN 0.307 nan 8.230 nan 0.000 0.433 115 S N -0.740 114.943 115.700 -0.028 0.000 2.402 115 S HA -0.121 4.353 4.470 0.007 0.000 0.229 115 S C 2.043 176.684 174.600 0.069 0.000 1.021 115 S CA 0.900 59.132 58.200 0.053 0.000 0.974 115 S CB -0.103 63.064 63.200 -0.056 0.000 0.800 115 S HN 0.150 nan 8.310 nan 0.000 0.484 116 V N 2.365 122.271 119.914 -0.014 0.000 2.295 116 V HA -0.171 3.953 4.120 0.007 0.000 0.246 116 V C 2.424 178.524 176.094 0.010 0.000 1.049 116 V CA 1.461 63.756 62.300 -0.008 0.000 1.024 116 V CB -0.439 31.360 31.823 -0.040 0.000 0.648 116 V HN 0.382 nan 8.190 nan 0.000 0.447 117 K N -0.681 119.734 120.400 0.026 0.000 2.026 117 K HA -0.204 4.120 4.320 0.007 0.000 0.208 117 K C 2.128 178.766 176.600 0.064 0.000 1.048 117 K CA 1.876 58.177 56.287 0.024 0.000 0.929 117 K CB -0.699 31.834 32.500 0.055 0.000 0.713 117 K HN 0.574 nan 8.250 nan 0.000 0.439 118 Y N 2.335 122.654 120.300 0.032 0.000 2.114 118 Y HA -0.195 4.359 4.550 0.006 0.000 0.284 118 Y C 2.260 178.163 175.900 0.004 0.000 1.143 118 Y CA 1.633 59.749 58.100 0.028 0.000 1.135 118 Y CB -0.157 38.352 38.460 0.083 0.000 0.980 118 Y HN -0.040 nan 8.280 nan 0.000 0.499 119 R N 0.134 120.609 120.500 -0.041 0.000 2.148 119 R HA -0.115 4.229 4.340 0.007 0.000 0.227 119 R C 1.675 177.888 176.300 -0.145 0.000 1.103 119 R CA 1.495 57.513 56.100 -0.136 0.000 0.983 119 R CB -0.218 30.090 30.300 0.013 0.000 0.874 119 R HN 0.509 nan 8.270 nan 0.000 0.451 120 E N 0.257 120.391 120.200 -0.108 0.000 2.465 120 E HA 0.034 4.388 4.350 0.007 0.000 0.191 120 E C -0.508 176.007 176.600 -0.141 0.000 1.053 120 E CA -0.175 56.160 56.400 -0.108 0.000 0.869 120 E CB 0.044 29.689 29.700 -0.092 0.000 0.977 120 E HN 0.325 nan 8.360 nan 0.000 0.483 121 N N 0.978 119.575 118.700 -0.173 0.000 2.758 121 N HA -0.157 4.588 4.740 0.007 0.000 0.248 121 N C -0.123 175.329 175.510 -0.097 0.000 1.076 121 N CA 0.140 53.108 53.050 -0.138 0.000 0.696 121 N CB -0.170 38.258 38.487 -0.097 0.000 0.979 121 N HN -0.017 nan 8.380 nan 0.000 0.550 122 K N 0.081 120.397 120.400 -0.139 0.000 2.438 122 K HA 0.249 4.573 4.320 0.007 0.000 0.205 122 K C -0.324 176.272 176.600 -0.008 0.000 1.033 122 K CA -0.192 55.939 56.287 -0.260 0.000 1.089 122 K CB 0.535 32.763 32.500 -0.453 0.000 0.857 122 K HN 0.263 nan 8.250 nan 0.000 0.522 123 L N 1.368 122.624 121.223 0.056 0.000 2.296 123 L HA 0.474 4.818 4.340 0.007 0.000 0.286 123 L C -1.312 175.615 176.870 0.096 0.000 1.023 123 L CA -0.717 54.181 54.840 0.097 0.000 0.812 123 L CB 0.811 42.944 42.059 0.124 0.000 1.223 123 L HN -0.129 nan 8.230 nan 0.000 0.421 124 L N 5.701 126.978 121.223 0.091 0.000 2.365 124 L HA 0.717 5.061 4.340 0.007 0.000 0.273 124 L C -0.848 176.034 176.870 0.020 0.000 1.000 124 L CA -0.467 54.407 54.840 0.056 0.000 0.819 124 L CB 2.272 44.366 42.059 0.058 0.000 1.284 124 L HN 0.327 nan 8.230 nan 0.000 0.418 125 V N 3.972 123.885 119.914 -0.002 0.000 2.531 125 V HA 0.517 4.641 4.120 0.007 0.000 0.301 125 V C -0.195 175.894 176.094 -0.009 0.000 1.034 125 V CA -0.598 61.690 62.300 -0.020 0.000 0.865 125 V CB 1.820 33.611 31.823 -0.054 0.000 0.995 125 V HN 0.502 nan 8.190 nan 0.000 0.424 126 L N 3.296 124.518 121.223 -0.002 0.000 2.344 126 L HA 0.478 4.822 4.340 0.007 0.000 0.272 126 L C 1.234 178.115 176.870 0.018 0.000 1.035 126 L CA -0.741 54.105 54.840 0.010 0.000 0.807 126 L CB 1.675 43.745 42.059 0.019 0.000 1.237 126 L HN 0.794 nan 8.230 nan 0.000 0.442 127 D N -0.292 120.123 120.400 0.024 0.000 2.123 127 D HA -0.108 4.536 4.640 0.007 0.000 0.196 127 D C 0.240 176.575 176.300 0.059 0.000 0.992 127 D CA 1.225 55.245 54.000 0.034 0.000 0.833 127 D CB 0.078 40.896 40.800 0.030 0.000 0.954 127 D HN 0.435 nan 8.370 nan 0.000 0.455 128 D N -1.717 118.726 120.400 0.071 0.000 2.653 128 D HA 0.404 5.048 4.640 0.007 0.000 0.258 128 D C -1.745 174.628 176.300 0.122 0.000 1.252 128 D CA -0.680 53.394 54.000 0.123 0.000 0.777 128 D CB 1.330 42.209 40.800 0.132 0.000 1.339 128 D HN 0.020 nan 8.370 nan 0.000 0.422 129 L N 2.464 123.812 121.223 0.208 0.000 2.534 129 L HA 0.414 4.758 4.340 0.007 0.000 0.259 129 L C -1.168 175.849 176.870 0.244 0.000 1.108 129 L CA -0.330 54.612 54.840 0.171 0.000 0.905 129 L CB 0.506 42.636 42.059 0.118 0.000 1.138 129 L HN 0.270 nan 8.230 nan 0.000 0.475 130 K N 3.647 124.106 120.400 0.098 0.000 2.385 130 K HA 0.728 5.052 4.320 0.007 0.000 0.248 130 K C -1.386 175.208 176.600 -0.011 0.000 0.955 130 K CA -0.749 55.526 56.287 -0.020 0.000 0.816 130 K CB 3.181 35.574 32.500 -0.178 0.000 1.250 130 K HN 0.338 nan 8.250 nan 0.000 0.434 131 L N 1.727 122.938 121.223 -0.021 0.000 2.385 131 L HA 0.281 4.625 4.340 0.007 0.000 0.273 131 L C 1.212 178.066 176.870 -0.026 0.000 0.990 131 L CA -0.411 54.423 54.840 -0.011 0.000 0.821 131 L CB 1.954 44.018 42.059 0.008 0.000 1.279 131 L HN 0.834 nan 8.230 nan 0.000 0.412 132 E N 2.575 122.762 120.200 -0.022 0.000 2.150 132 E HA -0.023 4.331 4.350 0.007 0.000 0.193 132 E C 0.005 176.595 176.600 -0.016 0.000 0.985 132 E CA 0.979 57.365 56.400 -0.024 0.000 0.814 132 E CB 0.491 30.180 29.700 -0.019 0.000 0.752 132 E HN 0.489 nan 8.360 nan 0.000 0.466 133 R N 0.428 120.924 120.500 -0.008 0.000 2.698 133 R HA 0.338 4.682 4.340 0.007 0.000 0.275 133 R C -2.665 173.637 176.300 0.003 0.000 1.001 133 R CA -2.092 54.006 56.100 -0.003 0.000 0.896 133 R CB 1.950 32.249 30.300 -0.002 0.000 1.218 133 R HN 0.009 nan 8.270 nan 0.000 0.462 134 P HA 0.113 nan 4.420 nan 0.000 0.276 134 P C -1.257 176.049 177.300 0.010 0.000 1.230 134 P CA -0.080 63.027 63.100 0.011 0.000 0.776 134 P CB 0.930 32.639 31.700 0.014 0.000 0.888 135 K N 1.902 122.308 120.400 0.011 0.000 2.610 135 K HA 0.176 4.500 4.320 0.007 0.000 0.274 135 K C 0.811 177.417 176.600 0.011 0.000 1.049 135 K CA -0.331 55.961 56.287 0.010 0.000 0.945 135 K CB 0.622 33.127 32.500 0.007 0.000 1.313 135 K HN 0.175 nan 8.250 nan 0.000 0.463 136 T N 2.259 116.820 114.554 0.012 0.000 2.653 136 T HA -0.239 4.115 4.350 0.007 0.000 0.268 136 T C 1.520 176.226 174.700 0.010 0.000 1.035 136 T CA 1.798 63.905 62.100 0.012 0.000 1.154 136 T CB -0.070 68.806 68.868 0.013 0.000 0.862 136 T HN 0.597 nan 8.240 nan 0.000 0.441 137 K N 0.648 121.053 120.400 0.008 0.000 2.103 137 K HA -0.114 4.210 4.320 0.007 0.000 0.207 137 K C 2.513 179.116 176.600 0.005 0.000 1.048 137 K CA 1.457 57.748 56.287 0.006 0.000 0.930 137 K CB -0.155 32.349 32.500 0.005 0.000 0.716 137 K HN 0.211 nan 8.250 nan 0.000 0.444 138 S N 1.086 116.790 115.700 0.006 0.000 2.356 138 S HA -0.143 4.331 4.470 0.007 0.000 0.223 138 S C 1.686 176.291 174.600 0.007 0.000 1.032 138 S CA 1.131 59.334 58.200 0.006 0.000 1.005 138 S CB -0.255 62.949 63.200 0.007 0.000 0.867 138 S HN 0.283 nan 8.310 nan 0.000 0.449 139 L N 2.080 123.308 121.223 0.009 0.000 2.093 139 L HA 0.080 4.424 4.340 0.007 0.000 0.208 139 L C 2.108 178.980 176.870 0.004 0.000 1.085 139 L CA 1.759 56.605 54.840 0.009 0.000 0.755 139 L CB -0.610 41.456 42.059 0.012 0.000 0.904 139 L HN 0.142 nan 8.230 nan 0.000 0.435 140 K N -0.420 119.983 120.400 0.004 0.000 2.063 140 K HA -0.209 4.115 4.320 0.007 0.000 0.208 140 K C 1.896 178.494 176.600 -0.003 0.000 1.048 140 K CA 1.866 58.154 56.287 0.001 0.000 0.928 140 K CB -0.071 32.432 32.500 0.004 0.000 0.713 140 K HN 0.494 nan 8.250 nan 0.000 0.442 141 E N 0.315 120.514 120.200 -0.002 0.000 2.106 141 E HA -0.162 4.192 4.350 0.007 0.000 0.192 141 E C 2.065 178.661 176.600 -0.007 0.000 0.984 141 E CA 1.213 57.611 56.400 -0.004 0.000 0.806 141 E CB -0.066 29.633 29.700 -0.002 0.000 0.750 141 E HN 0.355 nan 8.360 nan 0.000 0.458 142 I N 1.047 121.615 120.570 -0.004 0.000 2.226 142 I HA -0.276 3.898 4.170 0.007 0.000 0.245 142 I C 2.308 178.416 176.117 -0.015 0.000 1.100 142 I CA 0.976 62.273 61.300 -0.005 0.000 1.374 142 I CB -0.154 37.847 38.000 0.002 0.000 1.057 142 I HN 0.107 nan 8.210 nan 0.000 0.413 143 L N -0.019 121.194 121.223 -0.017 0.000 2.083 143 L HA -0.252 4.092 4.340 0.007 0.000 0.209 143 L C 2.612 179.457 176.870 -0.042 0.000 1.083 143 L CA 1.414 56.234 54.840 -0.032 0.000 0.752 143 L CB -0.552 41.492 42.059 -0.026 0.000 0.899 143 L HN 0.327 nan 8.230 nan 0.000 0.433 144 Q N -0.337 119.445 119.800 -0.029 0.000 2.084 144 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 144 Q C 1.980 177.960 176.000 -0.032 0.000 0.978 144 Q CA 1.368 57.153 55.803 -0.030 0.000 0.844 144 Q CB -0.118 28.608 28.738 -0.019 0.000 0.898 144 Q HN 0.495 nan 8.270 nan 0.000 0.426 145 N N 0.583 119.268 118.700 -0.026 0.000 2.223 145 N HA -0.109 4.635 4.740 0.007 0.000 0.185 145 N C 1.355 176.846 175.510 -0.032 0.000 1.016 145 N CA 0.996 54.032 53.050 -0.023 0.000 0.863 145 N CB -0.034 38.444 38.487 -0.015 0.000 0.983 145 N HN 0.258 nan 8.380 nan 0.000 0.429 146 L N 0.546 121.743 121.223 -0.043 0.000 2.612 146 L HA 0.128 4.472 4.340 0.007 0.000 0.230 146 L C 0.096 176.909 176.870 -0.095 0.000 1.140 146 L CA 0.108 54.913 54.840 -0.059 0.000 0.896 146 L CB -0.309 41.713 42.059 -0.060 0.000 1.065 146 L HN 0.097 nan 8.230 nan 0.000 0.447 147 Q N -0.016 119.733 119.800 -0.085 0.000 2.475 147 Q HA -0.206 4.138 4.340 0.007 0.000 0.280 147 Q C 0.449 176.345 176.000 -0.174 0.000 1.234 147 Q CA 0.446 56.188 55.803 -0.102 0.000 0.873 147 Q CB -1.510 27.176 28.738 -0.087 0.000 1.256 147 Q HN 0.552 nan 8.270 nan 0.000 0.475 148 L N -1.113 120.009 121.223 -0.169 0.000 2.959 148 L HA 0.094 4.438 4.340 0.007 0.000 0.259 148 L C 1.949 178.753 176.870 -0.110 0.000 1.185 148 L CA 0.649 55.359 54.840 -0.217 0.000 0.998 148 L CB 0.255 42.177 42.059 -0.228 0.000 1.337 148 L HN 0.301 nan 8.230 nan 0.000 0.555 149 S N 0.090 115.747 115.700 -0.072 0.000 2.400 149 S HA -0.201 4.274 4.470 0.007 0.000 0.232 149 S C 1.303 175.891 174.600 -0.021 0.000 1.025 149 S CA 1.595 59.773 58.200 -0.036 0.000 0.993 149 S CB -0.269 62.915 63.200 -0.027 0.000 0.808 149 S HN 0.612 nan 8.310 nan 0.000 0.478 150 D N 0.280 120.665 120.400 -0.026 0.000 2.463 150 D HA 0.217 4.861 4.640 0.007 0.000 0.224 150 D C -0.068 176.238 176.300 0.010 0.000 1.174 150 D CA -0.278 53.719 54.000 -0.004 0.000 0.829 150 D CB 0.037 40.836 40.800 -0.003 0.000 0.993 150 D HN 0.178 nan 8.370 nan 0.000 0.497 151 K N 0.680 121.080 120.400 0.001 0.000 2.208 151 K HA 0.378 4.702 4.320 0.007 0.000 0.247 151 K C 0.066 176.730 176.600 0.107 0.000 0.953 151 K CA -0.680 55.639 56.287 0.052 0.000 0.837 151 K CB 2.226 34.702 32.500 -0.040 0.000 1.131 151 K HN -0.057 nan 8.250 nan 0.000 0.431 152 K N 1.511 122.010 120.400 0.165 0.000 2.349 152 K HA 0.220 4.544 4.320 0.007 0.000 0.288 152 K C -0.469 176.334 176.600 0.337 0.000 1.058 152 K CA 0.150 56.566 56.287 0.214 0.000 0.953 152 K CB 0.602 33.151 32.500 0.083 0.000 0.997 152 K HN 0.420 nan 8.250 nan 0.000 0.477 153 T N 3.104 117.864 114.554 0.344 0.000 2.886 153 T HA 0.308 4.662 4.350 0.007 0.000 0.292 153 T C -1.246 173.464 174.700 0.016 0.000 1.012 153 T CA -0.738 61.494 62.100 0.220 0.000 0.982 153 T CB 1.196 70.123 68.868 0.098 0.000 1.018 153 T HN 0.270 nan 8.240 nan 0.000 0.451 154 L N 4.342 125.533 121.223 -0.053 0.000 2.287 154 L HA 0.672 5.016 4.340 0.007 0.000 0.287 154 L C -1.205 175.591 176.870 -0.124 0.000 1.022 154 L CA -0.495 54.176 54.840 -0.281 0.000 0.814 154 L CB 0.477 42.396 42.059 -0.233 0.000 1.217 154 L HN 0.632 nan 8.230 nan 0.000 0.420 155 I N 5.843 126.329 120.570 -0.141 0.000 2.378 155 I HA 0.433 4.607 4.170 0.007 0.000 0.291 155 I C -0.859 175.192 176.117 -0.110 0.000 0.992 155 I CA -0.856 60.391 61.300 -0.089 0.000 1.154 155 I CB 1.838 39.797 38.000 -0.067 0.000 1.315 155 I HN 0.258 nan 8.210 nan 0.000 0.448 156 V N 7.504 127.351 119.914 -0.110 0.000 2.407 156 V HA 0.446 4.571 4.120 0.007 0.000 0.291 156 V C -0.051 175.915 176.094 -0.212 0.000 1.018 156 V CA -0.498 61.716 62.300 -0.143 0.000 0.842 156 V CB 1.680 33.432 31.823 -0.118 0.000 0.996 156 V HN 0.493 nan 8.190 nan 0.000 0.426 157 L N 7.144 128.198 121.223 -0.282 0.000 2.331 157 L HA 0.509 4.853 4.340 0.007 0.000 0.275 157 L C -1.237 175.277 176.870 -0.593 0.000 1.022 157 L CA -1.685 52.849 54.840 -0.511 0.000 0.812 157 L CB 2.501 44.245 42.059 -0.526 0.000 1.257 157 L HN 0.363 nan 8.230 nan 0.000 0.435 158 P HA -0.073 nan 4.420 nan 0.000 0.220 158 P C -0.543 176.111 177.300 -1.076 0.000 1.152 158 P CA 0.963 63.406 63.100 -1.094 0.000 0.812 158 P CB 0.303 31.158 31.700 -1.409 0.000 0.792 159 W N -0.367 120.876 121.300 -0.095 0.000 3.033 159 W HA 0.474 5.138 4.660 0.007 0.000 0.336 159 W C 0.135 176.758 176.519 0.174 0.000 1.173 159 W CA -1.158 56.244 57.345 0.096 0.000 1.185 159 W CB 1.525 31.098 29.460 0.189 0.000 1.425 159 W HN -0.431 nan 8.180 nan 0.000 0.536 160 K N 2.979 123.608 120.400 0.381 0.000 2.127 160 K HA 0.117 4.441 4.320 0.007 0.000 0.261 160 K C -0.416 176.323 176.600 0.231 0.000 1.129 160 K CA 0.260 56.694 56.287 0.245 0.000 0.993 160 K CB -0.035 32.563 32.500 0.163 0.000 1.410 160 K HN 0.610 nan 8.250 nan 0.000 0.380 161 E N 1.170 121.521 120.200 0.252 0.000 2.429 161 E HA 0.073 4.427 4.350 0.007 0.000 0.276 161 E C 0.031 176.674 176.600 0.071 0.000 0.953 161 E CA -0.865 55.616 56.400 0.134 0.000 0.787 161 E CB 1.087 30.855 29.700 0.113 0.000 1.307 161 E HN 0.184 nan 8.360 nan 0.000 0.458 162 E N 1.943 122.150 120.200 0.012 0.000 2.086 162 E HA -0.213 4.141 4.350 0.007 0.000 0.200 162 E C 1.773 178.348 176.600 -0.042 0.000 1.012 162 E CA 2.724 59.119 56.400 -0.008 0.000 0.812 162 E CB -0.774 28.913 29.700 -0.021 0.000 0.743 162 E HN 0.734 nan 8.360 nan 0.000 0.453 163 G N -1.412 107.302 108.800 -0.143 0.000 2.432 163 G HA2 -0.259 3.705 3.960 0.007 0.000 0.219 163 G HA3 -0.259 3.705 3.960 0.007 0.000 0.219 163 G C 1.304 176.105 174.900 -0.165 0.000 1.135 163 G CA 1.123 46.091 45.100 -0.219 0.000 0.767 163 G HN 0.426 nan 8.290 nan 0.000 0.550 164 Y N -1.188 119.141 120.300 0.048 0.000 2.314 164 Y HA 0.126 4.681 4.550 0.007 0.000 0.294 164 Y C 2.714 178.629 175.900 0.025 0.000 1.119 164 Y CA 0.612 58.733 58.100 0.036 0.000 1.179 164 Y CB -0.079 38.410 38.460 0.048 0.000 1.025 164 Y HN 0.166 nan 8.280 nan 0.000 0.541 165 M N 0.973 120.674 119.600 0.169 0.000 2.149 165 M HA -0.226 4.258 4.480 0.007 0.000 0.261 165 M C 1.411 177.753 176.300 0.070 0.000 1.064 165 M CA 1.679 57.040 55.300 0.102 0.000 1.102 165 M CB -0.443 32.202 32.600 0.075 0.000 1.369 165 M HN 0.054 nan 8.290 nan 0.000 0.408 166 N N -0.498 118.234 118.700 0.054 0.000 2.244 166 N HA -0.094 4.650 4.740 0.007 0.000 0.183 166 N C 1.724 177.261 175.510 0.044 0.000 1.016 166 N CA 1.553 54.624 53.050 0.035 0.000 0.866 166 N CB -0.496 38.000 38.487 0.014 0.000 0.980 166 N HN 0.305 nan 8.380 nan 0.000 0.430 167 V N 1.391 121.346 119.914 0.069 0.000 2.358 167 V HA -0.184 3.940 4.120 0.007 0.000 0.246 167 V C 2.445 178.567 176.094 0.048 0.000 1.047 167 V CA 1.409 63.749 62.300 0.067 0.000 1.035 167 V CB -0.412 31.476 31.823 0.108 0.000 0.658 167 V HN 0.311 nan 8.190 nan 0.000 0.452 168 K N 0.055 120.487 120.400 0.054 0.000 2.026 168 K HA -0.164 4.160 4.320 0.007 0.000 0.208 168 K C 2.130 178.746 176.600 0.026 0.000 1.048 168 K CA 1.603 57.909 56.287 0.031 0.000 0.929 168 K CB -0.246 32.275 32.500 0.034 0.000 0.713 168 K HN 0.383 nan 8.250 nan 0.000 0.439 169 L N 0.642 121.884 121.223 0.031 0.000 2.083 169 L HA -0.160 4.184 4.340 0.007 0.000 0.209 169 L C 2.273 179.156 176.870 0.022 0.000 1.083 169 L CA 1.210 56.065 54.840 0.025 0.000 0.752 169 L CB -0.280 41.794 42.059 0.025 0.000 0.899 169 L HN 0.163 nan 8.230 nan 0.000 0.433 170 S N -0.226 115.487 115.700 0.023 0.000 2.474 170 S HA -0.051 4.423 4.470 0.007 0.000 0.235 170 S C 1.816 176.426 174.600 0.018 0.000 0.997 170 S CA 0.954 59.165 58.200 0.019 0.000 0.949 170 S CB -0.139 63.073 63.200 0.019 0.000 0.766 170 S HN 0.607 nan 8.310 nan 0.000 0.517 171 G N 0.900 109.710 108.800 0.017 0.000 2.838 171 G HA2 0.035 3.999 3.960 0.007 0.000 0.210 171 G HA3 0.035 3.999 3.960 0.007 0.000 0.210 171 G C 1.312 176.224 174.900 0.019 0.000 1.153 171 G CA -0.349 44.759 45.100 0.013 0.000 0.778 171 G HN 0.310 nan 8.290 nan 0.000 0.539 172 R N 0.661 121.173 120.500 0.020 0.000 2.096 172 R HA -0.089 4.255 4.340 0.007 0.000 0.240 172 R C 1.163 177.480 176.300 0.029 0.000 1.139 172 R CA 1.396 57.511 56.100 0.025 0.000 0.952 172 R CB -0.077 30.237 30.300 0.023 0.000 0.854 172 R HN 0.214 nan 8.270 nan 0.000 0.436 173 N N 0.397 119.112 118.700 0.026 0.000 2.314 173 N HA 0.070 4.814 4.740 0.007 0.000 0.200 173 N C -0.436 175.091 175.510 0.028 0.000 1.135 173 N CA 0.372 53.437 53.050 0.026 0.000 0.835 173 N CB 0.427 38.927 38.487 0.021 0.000 0.989 173 N HN 0.149 nan 8.380 nan 0.000 0.478 174 L N 2.829 124.071 121.223 0.032 0.000 2.277 174 L HA 0.383 4.727 4.340 0.007 0.000 0.284 174 L C -2.074 174.828 176.870 0.053 0.000 1.028 174 L CA -1.677 53.184 54.840 0.036 0.000 0.835 174 L CB 1.533 43.610 42.059 0.030 0.000 1.215 174 L HN -0.199 nan 8.230 nan 0.000 0.425 175 P HA 0.110 nan 4.420 nan 0.000 0.272 175 P C -0.491 176.868 177.300 0.099 0.000 1.223 175 P CA 0.091 63.235 63.100 0.073 0.000 0.784 175 P CB 1.112 32.844 31.700 0.054 0.000 0.923 176 D N -2.022 118.466 120.400 0.147 0.000 2.911 176 D HA -0.116 4.528 4.640 0.007 0.000 0.199 176 D C -0.249 176.226 176.300 0.291 0.000 1.041 176 D CA 0.879 54.998 54.000 0.197 0.000 1.013 176 D CB -1.557 39.310 40.800 0.111 0.000 1.093 176 D HN 0.177 nan 8.370 nan 0.000 0.431 177 V N 0.601 120.630 119.914 0.192 0.000 2.540 177 V HA 0.477 4.601 4.120 0.007 0.000 0.302 177 V C 0.179 176.259 176.094 -0.024 0.000 1.035 177 V CA -0.736 61.611 62.300 0.078 0.000 0.873 177 V CB 2.477 34.320 31.823 0.033 0.000 0.992 177 V HN 0.019 nan 8.190 nan 0.000 0.428 178 K N 3.563 123.795 120.400 -0.280 0.000 2.397 178 K HA 0.792 5.116 4.320 0.007 0.000 0.253 178 K C -1.822 174.632 176.600 -0.244 0.000 0.932 178 K CA -0.507 55.599 56.287 -0.302 0.000 0.795 178 K CB 2.270 34.416 32.500 -0.590 0.000 1.159 178 K HN 0.460 nan 8.250 nan 0.000 0.424 179 V N 5.832 125.668 119.914 -0.129 0.000 2.448 179 V HA 0.478 4.602 4.120 0.007 0.000 0.295 179 V C -0.324 175.722 176.094 -0.080 0.000 1.025 179 V CA -0.757 61.485 62.300 -0.096 0.000 0.859 179 V CB 1.452 33.248 31.823 -0.045 0.000 0.988 179 V HN 0.711 nan 8.190 nan 0.000 0.431 180 I N 5.334 125.848 120.570 -0.092 0.000 2.433 180 I HA 0.491 4.665 4.170 0.007 0.000 0.292 180 I C -0.595 175.469 176.117 -0.089 0.000 1.001 180 I CA -0.527 60.728 61.300 -0.076 0.000 1.119 180 I CB 2.224 40.176 38.000 -0.080 0.000 1.289 180 I HN 0.442 nan 8.210 nan 0.000 0.438 181 I N 5.814 126.346 120.570 -0.064 0.000 2.307 181 I HA 0.271 4.445 4.170 0.007 0.000 0.287 181 I C 0.666 176.730 176.117 -0.088 0.000 1.054 181 I CA -0.275 60.975 61.300 -0.084 0.000 1.218 181 I CB 1.445 39.438 38.000 -0.012 0.000 1.398 181 I HN 0.642 nan 8.210 nan 0.000 0.475 182 A N 4.808 127.538 122.820 -0.151 0.000 3.077 182 A HA 0.218 4.542 4.320 0.007 0.000 0.255 182 A C -0.152 177.351 177.584 -0.134 0.000 1.728 182 A CA 0.150 52.106 52.037 -0.135 0.000 1.383 182 A CB -0.593 18.308 19.000 -0.166 0.000 1.097 182 A HN 0.669 nan 8.150 nan 0.000 0.634 183 D N 0.393 120.762 120.400 -0.052 0.000 2.318 183 D HA 0.138 4.782 4.640 0.007 0.000 0.233 183 D C -1.229 175.106 176.300 0.060 0.000 1.348 183 D CA -0.224 53.796 54.000 0.034 0.000 0.983 183 D CB 0.033 40.906 40.800 0.121 0.000 1.416 183 D HN 0.355 nan 8.370 nan 0.000 0.558 184 N N 4.677 123.407 118.700 0.050 0.000 2.851 184 N HA 0.248 4.992 4.740 0.007 0.000 0.248 184 N C -1.929 173.611 175.510 0.050 0.000 1.221 184 N CA -1.156 51.922 53.050 0.046 0.000 0.847 184 N CB 1.773 40.277 38.487 0.028 0.000 1.150 184 N HN 0.282 nan 8.380 nan 0.000 0.507 185 P HA 0.139 nan 4.420 nan 0.000 0.264 185 P C 0.080 177.404 177.300 0.040 0.000 1.259 185 P CA 0.429 63.561 63.100 0.054 0.000 0.841 185 P CB 0.818 32.559 31.700 0.068 0.000 1.232 186 N N -0.300 118.423 118.700 0.038 0.000 2.453 186 N HA -0.236 4.508 4.740 0.007 0.000 0.177 186 N C 0.034 175.560 175.510 0.028 0.000 0.529 186 N CA 1.791 54.859 53.050 0.030 0.000 1.553 186 N CB -1.606 36.896 38.487 0.024 0.000 1.408 186 N HN 0.189 nan 8.380 nan 0.000 0.400 187 N N 0.313 119.026 118.700 0.023 0.000 2.418 187 N HA 0.354 5.098 4.740 0.007 0.000 0.283 187 N C -0.846 174.676 175.510 0.020 0.000 1.267 187 N CA -0.200 52.861 53.050 0.019 0.000 0.975 187 N CB 0.610 39.105 38.487 0.014 0.000 1.167 187 N HN 0.222 nan 8.380 nan 0.000 0.581 188 S N 0.326 116.035 115.700 0.014 0.000 3.729 188 S HA 0.058 4.532 4.470 0.007 0.000 0.235 188 S C -0.558 174.048 174.600 0.010 0.000 1.367 188 S CA -0.633 57.574 58.200 0.012 0.000 0.907 188 S CB -0.927 62.276 63.200 0.005 0.000 1.471 188 S HN 0.400 nan 8.310 nan 0.000 0.476 189 K N 1.688 122.096 120.400 0.014 0.000 2.502 189 K HA -0.150 4.174 4.320 0.007 0.000 0.268 189 K C -0.672 175.932 176.600 0.007 0.000 1.025 189 K CA 0.119 56.413 56.287 0.012 0.000 1.139 189 K CB -0.343 32.166 32.500 0.016 0.000 0.810 189 K HN 0.242 nan 8.250 nan 0.000 0.483 190 N N 2.975 121.678 118.700 0.005 0.000 2.142 190 N HA -0.064 4.680 4.740 0.007 0.000 0.282 190 N C 1.319 176.830 175.510 0.001 0.000 1.342 190 N CA 1.602 54.654 53.050 0.002 0.000 0.831 190 N CB 0.177 38.665 38.487 0.001 0.000 1.083 190 N HN 0.884 nan 8.380 nan 0.000 0.492 191 G N 1.982 110.780 108.800 -0.002 0.000 3.581 191 G HA2 -0.414 3.550 3.960 0.007 0.000 0.336 191 G HA3 -0.414 3.550 3.960 0.007 0.000 0.336 191 G C 0.087 174.985 174.900 -0.003 0.000 1.259 191 G CA 0.605 45.702 45.100 -0.004 0.000 1.001 191 G HN 0.727 nan 8.290 nan 0.000 0.662 192 E N 1.565 121.764 120.200 -0.001 0.000 2.331 192 E HA 0.510 4.864 4.350 0.007 0.000 0.272 192 E C -0.284 176.321 176.600 0.008 0.000 1.036 192 E CA -0.428 55.974 56.400 0.002 0.000 0.864 192 E CB 0.662 30.363 29.700 0.003 0.000 1.035 192 E HN 0.428 nan 8.360 nan 0.000 0.408 193 K N 3.147 123.555 120.400 0.012 0.000 2.535 193 K HA 0.424 4.748 4.320 0.007 0.000 0.253 193 K C -1.073 175.550 176.600 0.039 0.000 0.953 193 K CA -0.613 55.690 56.287 0.026 0.000 0.863 193 K CB 1.434 33.950 32.500 0.027 0.000 1.111 193 K HN 0.568 nan 8.250 nan 0.000 0.431 194 A N 2.944 125.789 122.820 0.041 0.000 2.425 194 A HA 0.233 4.557 4.320 0.007 0.000 0.242 194 A C -0.161 177.467 177.584 0.075 0.000 1.077 194 A CA -0.415 51.650 52.037 0.046 0.000 0.781 194 A CB 0.552 19.572 19.000 0.032 0.000 1.020 194 A HN 0.509 nan 8.150 nan 0.000 0.494 195 V N 4.068 124.029 119.914 0.079 0.000 2.470 195 V HA 0.323 4.447 4.120 0.007 0.000 0.276 195 V C 0.385 176.517 176.094 0.064 0.000 1.040 195 V CA 0.106 62.473 62.300 0.111 0.000 1.008 195 V CB -0.024 31.863 31.823 0.107 0.000 0.990 195 V HN 0.893 nan 8.190 nan 0.000 0.477 196 R N 5.036 125.571 120.500 0.058 0.000 2.771 196 R HA 0.538 4.882 4.340 0.007 0.000 0.274 196 R C -0.317 175.966 176.300 -0.028 0.000 0.987 196 R CA -0.714 55.395 56.100 0.015 0.000 0.908 196 R CB 2.405 32.721 30.300 0.025 0.000 1.213 196 R HN 0.761 nan 8.270 nan 0.000 0.468 197 I N -2.095 118.447 120.570 -0.047 0.000 3.569 197 I HA 0.313 4.488 4.170 0.007 0.000 0.334 197 I C -0.690 175.392 176.117 -0.059 0.000 1.570 197 I CA -0.708 60.543 61.300 -0.081 0.000 1.082 197 I CB 0.474 38.418 38.000 -0.094 0.000 1.323 197 I HN 0.094 nan 8.210 nan 0.000 0.489 198 D N 2.993 123.373 120.400 -0.034 0.000 2.533 198 D HA 0.306 4.950 4.640 0.007 0.000 0.236 198 D C 1.328 177.614 176.300 -0.024 0.000 1.137 198 D CA 1.903 55.893 54.000 -0.017 0.000 0.867 198 D CB 1.270 42.069 40.800 -0.000 0.000 1.170 198 D HN 0.662 nan 8.370 nan 0.000 0.474 199 G N 1.833 110.625 108.800 -0.013 0.000 2.376 199 G HA2 -0.222 3.742 3.960 0.007 0.000 0.208 199 G HA3 -0.222 3.742 3.960 0.007 0.000 0.208 199 G C 0.277 175.169 174.900 -0.015 0.000 1.032 199 G CA -0.396 44.697 45.100 -0.012 0.000 0.641 199 G HN 0.512 nan 8.290 nan 0.000 0.503 200 L N 2.604 123.806 121.223 -0.034 0.000 2.418 200 L HA 0.495 4.839 4.340 0.007 0.000 0.274 200 L C 0.217 177.080 176.870 -0.013 0.000 1.135 200 L CA 0.496 55.313 54.840 -0.038 0.000 0.870 200 L CB 0.229 42.249 42.059 -0.065 0.000 1.154 200 L HN 0.744 nan 8.230 nan 0.000 0.462 201 N N 2.059 120.767 118.700 0.014 0.000 2.416 201 N HA 0.284 5.028 4.740 0.007 0.000 0.276 201 N C 0.187 175.729 175.510 0.053 0.000 1.261 201 N CA -1.011 52.068 53.050 0.049 0.000 0.790 201 N CB 1.585 40.130 38.487 0.098 0.000 1.554 201 N HN 0.105 nan 8.380 nan 0.000 0.481 202 V N 0.137 120.084 119.914 0.055 0.000 2.343 202 V HA -0.177 3.947 4.120 0.007 0.000 0.247 202 V C 1.761 177.884 176.094 0.048 0.000 1.051 202 V CA 1.684 63.991 62.300 0.012 0.000 1.036 202 V CB -1.112 30.707 31.823 -0.006 0.000 0.654 202 V HN 0.717 nan 8.190 nan 0.000 0.451 203 F N 1.712 121.675 119.950 0.020 0.000 2.065 203 F HA -0.262 4.269 4.527 0.006 0.000 0.298 203 F C 2.249 178.099 175.800 0.084 0.000 1.112 203 F CA 2.310 60.343 58.000 0.055 0.000 1.212 203 F CB -0.433 38.615 39.000 0.080 0.000 0.975 203 F HN 0.221 nan 8.300 nan 0.000 0.476 204 D N -0.118 120.352 120.400 0.118 0.000 2.144 204 D HA -0.170 4.474 4.640 0.007 0.000 0.200 204 D C 2.399 178.752 176.300 0.088 0.000 0.978 204 D CA 1.392 55.466 54.000 0.123 0.000 0.833 204 D CB -0.337 40.576 40.800 0.189 0.000 0.961 204 D HN 0.380 nan 8.370 nan 0.000 0.470 205 M N -0.096 119.512 119.600 0.014 0.000 2.296 205 M HA -0.070 4.414 4.480 0.007 0.000 0.265 205 M C 1.992 178.263 176.300 -0.049 0.000 1.064 205 M CA 0.895 56.193 55.300 -0.005 0.000 1.109 205 M CB 0.063 32.642 32.600 -0.036 0.000 1.396 205 M HN 0.010 nan 8.290 nan 0.000 0.430 206 L N -0.757 120.389 121.223 -0.130 0.000 2.249 206 L HA -0.080 4.264 4.340 0.007 0.000 0.207 206 L C 2.439 179.196 176.870 -0.189 0.000 1.090 206 L CA 0.656 55.399 54.840 -0.161 0.000 0.802 206 L CB -0.508 41.419 42.059 -0.220 0.000 0.947 206 L HN 0.256 nan 8.230 nan 0.000 0.453 207 K N 0.310 120.517 120.400 -0.323 0.000 2.097 207 K HA -0.128 4.196 4.320 0.007 0.000 0.205 207 K C -0.070 176.279 176.600 -0.418 0.000 1.050 207 K CA 0.953 56.974 56.287 -0.442 0.000 0.938 207 K CB 0.051 32.134 32.500 -0.695 0.000 0.718 207 K HN 0.046 nan 8.250 nan 0.000 0.442 208 Y N 1.409 121.637 120.300 -0.120 0.000 2.326 208 Y HA 0.023 4.577 4.550 0.006 0.000 0.337 208 Y C 0.918 176.796 175.900 -0.036 0.000 1.023 208 Y CA -0.657 57.416 58.100 -0.044 0.000 1.143 208 Y CB 1.522 39.972 38.460 -0.016 0.000 1.183 208 Y HN 0.091 nan 8.280 nan 0.000 0.485 209 D N 2.079 122.531 120.400 0.086 0.000 2.103 209 D HA -0.224 4.420 4.640 0.007 0.000 0.190 209 D C -0.333 175.907 176.300 -0.100 0.000 0.997 209 D CA 1.833 55.832 54.000 -0.000 0.000 0.833 209 D CB -0.037 40.829 40.800 0.110 0.000 0.961 209 D HN 0.446 nan 8.370 nan 0.000 0.447 210 Y N -0.539 119.803 120.300 0.070 0.000 2.419 210 Y HA 0.484 5.038 4.550 0.007 0.000 0.328 210 Y C 0.177 176.107 175.900 0.050 0.000 1.162 210 Y CA -0.836 57.294 58.100 0.049 0.000 1.174 210 Y CB 1.571 40.052 38.460 0.035 0.000 1.228 210 Y HN -0.119 nan 8.280 nan 0.000 0.473 211 L N 3.231 124.555 121.223 0.169 0.000 2.349 211 L HA 0.615 4.959 4.340 0.007 0.000 0.278 211 L C -1.592 175.333 176.870 0.092 0.000 0.996 211 L CA -0.865 54.033 54.840 0.097 0.000 0.825 211 L CB 1.264 43.364 42.059 0.068 0.000 1.243 211 L HN 0.409 nan 8.230 nan 0.000 0.412 212 V N 6.163 126.106 119.914 0.048 0.000 2.384 212 V HA 0.508 4.632 4.120 0.007 0.000 0.287 212 V C 0.072 176.160 176.094 -0.010 0.000 1.020 212 V CA -0.384 61.931 62.300 0.025 0.000 0.850 212 V CB 1.835 33.666 31.823 0.012 0.000 0.987 212 V HN 0.606 nan 8.190 nan 0.000 0.436 213 L N 3.685 124.901 121.223 -0.013 0.000 2.279 213 L HA 0.777 5.121 4.340 0.007 0.000 0.262 213 L C 0.395 177.237 176.870 -0.047 0.000 1.019 213 L CA -0.662 54.153 54.840 -0.042 0.000 0.823 213 L CB 2.645 44.693 42.059 -0.018 0.000 1.358 213 L HN 0.710 nan 8.230 nan 0.000 0.432 214 T N -3.460 111.049 114.554 -0.076 0.000 2.948 214 T HA 0.320 4.674 4.350 0.007 0.000 0.285 214 T C 0.825 175.504 174.700 -0.036 0.000 1.019 214 T CA -0.726 61.347 62.100 -0.044 0.000 1.013 214 T CB 1.993 70.830 68.868 -0.051 0.000 1.117 214 T HN 0.661 nan 8.240 nan 0.000 0.533 215 R N 0.204 120.703 120.500 -0.002 0.000 2.083 215 R HA -0.157 4.187 4.340 0.007 0.000 0.237 215 R C 1.103 177.411 176.300 0.013 0.000 1.137 215 R CA 2.158 58.261 56.100 0.004 0.000 0.951 215 R CB -0.660 29.655 30.300 0.025 0.000 0.851 215 R HN 0.697 nan 8.270 nan 0.000 0.434 216 D N 0.187 120.607 120.400 0.033 0.000 2.219 216 D HA -0.144 4.500 4.640 0.007 0.000 0.205 216 D C 1.691 177.951 176.300 -0.067 0.000 0.970 216 D CA 0.901 54.933 54.000 0.054 0.000 0.851 216 D CB -0.098 40.816 40.800 0.190 0.000 0.943 216 D HN 0.198 nan 8.370 nan 0.000 0.488 217 M N 0.058 119.570 119.600 -0.146 0.000 2.132 217 M HA -0.089 4.395 4.480 0.007 0.000 0.263 217 M C 1.830 178.085 176.300 -0.075 0.000 1.065 217 M CA 1.019 56.197 55.300 -0.203 0.000 1.122 217 M CB -0.240 32.231 32.600 -0.214 0.000 1.365 217 M HN -0.171 nan 8.290 nan 0.000 0.411 218 V N -0.538 119.370 119.914 -0.010 0.000 2.343 218 V HA -0.274 3.850 4.120 0.007 0.000 0.247 218 V C 2.316 178.463 176.094 0.088 0.000 1.051 218 V CA 2.107 64.458 62.300 0.085 0.000 1.036 218 V CB -1.023 30.807 31.823 0.012 0.000 0.654 218 V HN 0.524 nan 8.190 nan 0.000 0.451 219 S N -0.590 115.137 115.700 0.046 0.000 2.368 219 S HA -0.225 4.249 4.470 0.007 0.000 0.225 219 S C 1.971 176.599 174.600 0.046 0.000 1.030 219 S CA 1.541 59.777 58.200 0.059 0.000 0.999 219 S CB -0.276 62.968 63.200 0.073 0.000 0.844 219 S HN 0.590 nan 8.310 nan 0.000 0.459 220 K N 0.806 121.207 120.400 0.002 0.000 2.032 220 K HA -0.027 4.297 4.320 0.007 0.000 0.209 220 K C 2.013 178.597 176.600 -0.027 0.000 1.048 220 K CA 1.283 57.552 56.287 -0.030 0.000 0.927 220 K CB -0.401 31.995 32.500 -0.174 0.000 0.712 220 K HN 0.327 nan 8.250 nan 0.000 0.441 221 I N 1.358 121.911 120.570 -0.028 0.000 2.208 221 I HA -0.280 3.894 4.170 0.007 0.000 0.245 221 I C 2.106 178.204 176.117 -0.032 0.000 1.097 221 I CA 1.447 62.720 61.300 -0.044 0.000 1.363 221 I CB -0.207 37.778 38.000 -0.025 0.000 1.051 221 I HN 0.231 nan 8.210 nan 0.000 0.413 222 E N 0.430 120.651 120.200 0.035 0.000 2.150 222 E HA -0.213 4.141 4.350 0.007 0.000 0.193 222 E C 2.015 178.631 176.600 0.026 0.000 0.985 222 E CA 0.952 57.381 56.400 0.048 0.000 0.814 222 E CB -0.012 29.750 29.700 0.103 0.000 0.752 222 E HN 0.524 nan 8.360 nan 0.000 0.466 223 E N 0.148 120.363 120.200 0.025 0.000 2.150 223 E HA -0.122 4.232 4.350 0.007 0.000 0.193 223 E C 2.012 178.618 176.600 0.009 0.000 0.985 223 E CA 0.858 57.271 56.400 0.022 0.000 0.814 223 E CB 0.261 29.985 29.700 0.040 0.000 0.752 223 E HN 0.063 nan 8.360 nan 0.000 0.466 224 V N 0.677 120.590 119.914 -0.003 0.000 2.500 224 V HA -0.102 4.022 4.120 0.007 0.000 0.243 224 V C 1.913 177.998 176.094 -0.014 0.000 1.039 224 V CA 1.120 63.413 62.300 -0.012 0.000 1.053 224 V CB -0.087 31.719 31.823 -0.028 0.000 0.695 224 V HN 0.237 nan 8.190 nan 0.000 0.463 225 L N -0.180 121.029 121.223 -0.024 0.000 2.554 225 L HA 0.351 4.695 4.340 0.007 0.000 0.225 225 L C 1.532 178.473 176.870 0.119 0.000 1.104 225 L CA 0.269 55.105 54.840 -0.006 0.000 0.866 225 L CB -0.509 41.484 42.059 -0.109 0.000 1.047 225 L HN 0.405 nan 8.230 nan 0.000 0.468 226 G N 0.000 108.848 108.800 0.080 0.000 5.446 226 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 226 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 226 G CA 0.000 45.154 45.100 0.090 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925