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 3izs_1_R DATA FIRST_RESID 1 DATA SEQUENCE MGIDHTSKQH KRSGHRTAPK SDNVYLKLLV KLYTFLARRT DAPFNKVVLK DATA SEQUENCE ALFLSKINRP PVSVSRIARA LKQEGAANKT VVVVGTVTDD ARIFEFPKTT DATA SEQUENCE VAALRFTAGA RAKIVKAGGE CITLDQLAVR APKGQNTLIL RGPRNSREAV DATA SEQUENCE RHFGMGPHKG K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 G N 1.004 109.756 108.800 -0.079 0.000 2.629 2 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 2 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 2 G C -1.008 173.883 174.900 -0.014 0.000 1.232 2 G CA -0.577 44.499 45.100 -0.039 0.000 0.803 2 G HN 1.448 nan 8.290 nan 0.000 0.638 3 I N 0.324 120.919 120.570 0.042 0.000 7.355 3 I HA -0.214 3.956 4.170 -0.000 0.000 0.310 3 I C 1.198 177.353 176.117 0.063 0.000 1.839 3 I CA 1.523 62.842 61.300 0.033 0.000 2.037 3 I CB -0.398 37.600 38.000 -0.004 0.000 3.638 3 I HN 2.125 nan 8.210 nan 0.000 0.170 4 D N 2.839 123.264 120.400 0.042 0.000 4.156 4 D HA -0.392 4.248 4.640 -0.000 0.000 0.245 4 D C 0.942 177.273 176.300 0.051 0.000 1.676 4 D CA 2.713 56.732 54.000 0.031 0.000 1.936 4 D CB -0.580 40.236 40.800 0.027 0.000 1.143 4 D HN 0.838 nan 8.370 nan 0.000 0.755 5 H N -0.343 118.715 119.070 -0.021 0.000 2.353 5 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 5 H C 2.562 177.885 175.328 -0.008 0.000 1.090 5 H CA 2.770 58.811 56.048 -0.011 0.000 1.327 5 H CB -0.769 28.989 29.762 -0.007 0.000 1.383 5 H HN 0.721 nan 8.280 nan 0.000 0.508 6 T N -3.061 111.567 114.554 0.123 0.000 2.788 6 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 6 T C 2.355 177.071 174.700 0.028 0.000 1.044 6 T CA 1.458 63.596 62.100 0.064 0.000 1.139 6 T CB -0.653 68.234 68.868 0.033 0.000 0.867 6 T HN 0.240 nan 8.240 nan 0.000 0.454 7 S N 0.858 116.530 115.700 -0.047 0.000 2.368 7 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 7 S C 2.172 176.772 174.600 -0.000 0.000 1.030 7 S CA 1.451 59.563 58.200 -0.148 0.000 0.999 7 S CB -0.453 62.644 63.200 -0.172 0.000 0.844 7 S HN 0.614 nan 8.310 nan 0.000 0.459 8 K N 0.201 120.603 120.400 0.003 0.000 2.057 8 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 8 K C 2.481 179.105 176.600 0.041 0.000 1.049 8 K CA 1.257 57.550 56.287 0.010 0.000 0.931 8 K CB -0.123 32.349 32.500 -0.046 0.000 0.714 8 K HN 0.332 nan 8.250 nan 0.000 0.440 9 Q N -0.341 119.488 119.800 0.049 0.000 2.124 9 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 9 Q C 2.053 178.108 176.000 0.092 0.000 0.977 9 Q CA 1.287 57.124 55.803 0.057 0.000 0.850 9 Q CB -0.327 28.448 28.738 0.062 0.000 0.901 9 Q HN 0.554 nan 8.270 nan 0.000 0.429 10 H N 0.788 119.857 119.070 -0.000 0.000 2.423 10 H HA 0.035 4.591 4.556 -0.000 0.000 0.297 10 H C 1.276 176.600 175.328 -0.008 0.000 1.075 10 H CA 0.854 56.901 56.048 -0.002 0.000 1.342 10 H CB 0.301 30.064 29.762 0.002 0.000 1.395 10 H HN -0.023 nan 8.280 nan 0.000 0.530 11 K N 0.386 120.909 120.400 0.205 0.000 2.991 11 K HA 0.086 4.406 4.320 -0.000 0.000 0.338 11 K C -0.009 176.593 176.600 0.003 0.000 1.038 11 K CA -0.111 56.218 56.287 0.071 0.000 1.099 11 K CB 0.483 33.033 32.500 0.084 0.000 1.090 11 K HN 0.159 nan 8.250 nan 0.000 0.449 12 R N -1.904 118.594 120.500 -0.004 0.000 2.752 12 R HA 0.399 4.739 4.340 -0.000 0.000 0.277 12 R C -1.619 174.667 176.300 -0.023 0.000 1.024 12 R CA -0.466 55.618 56.100 -0.026 0.000 0.866 12 R CB 1.457 31.730 30.300 -0.046 0.000 1.278 12 R HN 0.639 nan 8.270 nan 0.000 0.473 13 S N -1.785 113.896 115.700 -0.031 0.000 2.655 13 S HA 0.736 5.206 4.470 -0.000 0.000 0.266 13 S C -1.524 173.055 174.600 -0.034 0.000 1.149 13 S CA -0.169 58.016 58.200 -0.025 0.000 0.818 13 S CB 1.884 65.077 63.200 -0.012 0.000 1.130 13 S HN 0.848 nan 8.310 nan 0.000 0.476 14 G N 0.947 109.741 108.800 -0.011 0.000 4.377 14 G HA2 0.291 4.251 3.960 -0.000 0.000 0.251 14 G HA3 0.291 4.251 3.960 -0.000 0.000 0.251 14 G C -0.038 174.891 174.900 0.047 0.000 2.912 14 G CA -0.368 44.725 45.100 -0.011 0.000 0.606 14 G HN 0.609 nan 8.290 nan 0.000 0.282 15 H N 1.249 120.340 119.070 0.034 0.000 1.625 15 H HA -0.186 4.370 4.556 0.000 0.000 0.102 15 H C 1.095 176.398 175.328 -0.042 0.000 0.951 15 H CA 2.289 58.355 56.048 0.031 0.000 1.878 15 H CB 0.118 29.961 29.762 0.135 0.000 2.251 15 H HN 0.852 nan 8.280 nan 0.000 0.974 16 R N -0.621 119.966 120.500 0.146 0.000 8.450 16 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 16 R C -1.055 174.956 176.300 -0.482 0.000 0.828 16 R CA 0.679 56.746 56.100 -0.055 0.000 2.048 16 R CB -1.126 29.213 30.300 0.066 0.000 1.134 16 R HN 0.793 nan 8.270 nan 0.000 1.004 17 T N 2.279 116.253 114.554 -0.966 0.000 2.897 17 T HA 0.696 5.046 4.350 -0.000 0.000 0.294 17 T C 0.687 174.911 174.700 -0.794 0.000 1.004 17 T CA 0.008 60.996 62.100 -1.854 0.000 1.106 17 T CB 1.393 69.668 68.868 -0.988 0.000 0.949 17 T HN 0.815 nan 8.240 nan 0.000 0.520 18 A N 5.530 128.087 122.820 -0.438 0.000 2.445 18 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 18 A C -1.509 176.039 177.584 -0.060 0.000 1.075 18 A CA -1.395 50.602 52.037 -0.066 0.000 0.777 18 A CB -0.619 18.446 19.000 0.110 0.000 1.013 18 A HN 0.888 nan 8.150 nan 0.000 0.493 19 P HA 0.046 nan 4.420 nan 0.000 0.270 19 P C -0.499 176.806 177.300 0.008 0.000 1.227 19 P CA -0.260 62.834 63.100 -0.011 0.000 0.788 19 P CB 0.227 31.928 31.700 0.001 0.000 0.926 20 K N 0.161 120.564 120.400 0.006 0.000 2.462 20 K HA -0.129 4.191 4.320 -0.000 0.000 0.249 20 K C -0.550 176.068 176.600 0.030 0.000 1.067 20 K CA 0.742 57.037 56.287 0.014 0.000 1.118 20 K CB -1.324 31.182 32.500 0.011 0.000 0.712 20 K HN 0.530 nan 8.250 nan 0.000 0.426 21 S N 1.397 117.116 115.700 0.031 0.000 2.718 21 S HA 0.183 4.653 4.470 -0.000 0.000 0.294 21 S C -0.418 174.205 174.600 0.039 0.000 1.157 21 S CA -0.854 57.374 58.200 0.047 0.000 1.121 21 S CB 1.735 64.967 63.200 0.054 0.000 1.015 21 S HN 0.609 nan 8.310 nan 0.000 0.479 22 D N 2.424 122.851 120.400 0.044 0.000 2.117 22 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 22 D C 0.695 177.032 176.300 0.062 0.000 0.987 22 D CA 1.162 55.189 54.000 0.045 0.000 0.829 22 D CB 0.030 40.856 40.800 0.043 0.000 0.961 22 D HN 0.673 nan 8.370 nan 0.000 0.460 23 N N 0.467 119.217 118.700 0.085 0.000 2.470 23 N HA -0.014 4.726 4.740 -0.000 0.000 0.268 23 N C 0.921 176.489 175.510 0.096 0.000 1.136 23 N CA -0.279 52.853 53.050 0.136 0.000 0.961 23 N CB 1.573 40.152 38.487 0.152 0.000 1.067 23 N HN -0.116 nan 8.380 nan 0.000 0.468 24 V N 5.130 125.068 119.914 0.039 0.000 2.427 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 24 V C 1.090 177.139 176.094 -0.076 0.000 1.051 24 V CA 1.570 63.813 62.300 -0.094 0.000 1.048 24 V CB -0.624 31.068 31.823 -0.219 0.000 0.666 24 V HN 0.677 nan 8.190 nan 0.000 0.456 25 Y N -0.807 119.501 120.300 0.013 0.000 2.181 25 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 25 Y C 2.155 178.053 175.900 -0.003 0.000 1.146 25 Y CA 1.810 59.913 58.100 0.005 0.000 1.164 25 Y CB -0.675 37.791 38.460 0.011 0.000 0.982 25 Y HN 0.268 nan 8.280 nan 0.000 0.515 26 L N 0.627 121.951 121.223 0.169 0.000 2.093 26 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 26 L C 2.249 179.166 176.870 0.078 0.000 1.085 26 L CA 1.819 56.723 54.840 0.107 0.000 0.755 26 L CB -0.640 41.487 42.059 0.114 0.000 0.904 26 L HN -0.001 nan 8.230 nan 0.000 0.435 27 K N -0.146 120.297 120.400 0.072 0.000 2.026 27 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 27 K C 1.909 178.537 176.600 0.046 0.000 1.048 27 K CA 2.156 58.483 56.287 0.067 0.000 0.929 27 K CB -0.537 31.983 32.500 0.034 0.000 0.713 27 K HN 0.507 nan 8.250 nan 0.000 0.439 28 L N -0.328 120.901 121.223 0.011 0.000 2.095 28 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 28 L C 2.272 179.106 176.870 -0.061 0.000 1.080 28 L CA 0.392 55.230 54.840 -0.003 0.000 0.759 28 L CB -0.764 41.285 42.059 -0.016 0.000 0.914 28 L HN 0.068 nan 8.230 nan 0.000 0.439 29 L N 1.000 122.158 121.223 -0.109 0.000 2.042 29 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 29 L C 2.639 179.084 176.870 -0.708 0.000 1.076 29 L CA 2.003 56.647 54.840 -0.327 0.000 0.749 29 L CB -0.519 41.420 42.059 -0.199 0.000 0.893 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 V N -2.747 116.942 119.914 -0.374 0.000 2.407 30 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 30 V C 2.534 178.498 176.094 -0.217 0.000 1.055 30 V CA 2.042 64.152 62.300 -0.317 0.000 1.049 30 V CB -1.129 30.608 31.823 -0.142 0.000 0.662 30 V HN 0.468 nan 8.190 nan 0.000 0.455 31 K N -0.207 120.150 120.400 -0.071 0.000 2.148 31 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 31 K C 2.198 178.845 176.600 0.078 0.000 1.050 31 K CA 1.356 57.656 56.287 0.022 0.000 0.942 31 K CB -0.206 32.346 32.500 0.085 0.000 0.724 31 K HN 0.546 nan 8.250 nan 0.000 0.446 32 L N 0.307 121.516 121.223 -0.023 0.000 2.093 32 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 32 L C 1.801 178.717 176.870 0.077 0.000 1.085 32 L CA 1.344 56.205 54.840 0.036 0.000 0.755 32 L CB -0.241 41.710 42.059 -0.180 0.000 0.904 32 L HN 0.260 nan 8.230 nan 0.000 0.435 33 Y N -0.893 119.438 120.300 0.053 0.000 2.181 33 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 33 Y C 2.911 178.815 175.900 0.007 0.000 1.146 33 Y CA 1.580 59.685 58.100 0.008 0.000 1.164 33 Y CB -1.458 36.956 38.460 -0.075 0.000 0.982 33 Y HN 0.132 nan 8.280 nan 0.000 0.515 34 T N -0.428 114.195 114.554 0.117 0.000 2.867 34 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 34 T C 1.740 176.440 174.700 0.000 0.000 1.057 34 T CA 1.019 63.121 62.100 0.003 0.000 1.136 34 T CB -0.442 68.382 68.868 -0.075 0.000 0.874 34 T HN 0.145 nan 8.240 nan 0.000 0.466 35 F N 1.438 121.422 119.950 0.057 0.000 2.113 35 F HA 0.114 4.641 4.527 0.000 0.000 0.297 35 F C 2.044 177.874 175.800 0.050 0.000 1.103 35 F CA 0.922 58.947 58.000 0.041 0.000 1.248 35 F CB -0.951 38.061 39.000 0.020 0.000 0.999 35 F HN 0.243 nan 8.300 nan 0.000 0.475 36 L N -0.006 121.376 121.223 0.264 0.000 2.109 36 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 36 L C 2.202 179.159 176.870 0.145 0.000 1.086 36 L CA 1.936 56.886 54.840 0.183 0.000 0.760 36 L CB -1.446 40.719 42.059 0.177 0.000 0.910 36 L HN -0.029 nan 8.230 nan 0.000 0.437 37 A N 0.279 123.180 122.820 0.136 0.000 1.883 37 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 37 A C 2.586 180.219 177.584 0.081 0.000 1.186 37 A CA 1.972 54.066 52.037 0.095 0.000 0.624 37 A CB -0.699 18.343 19.000 0.069 0.000 0.822 37 A HN 0.547 nan 8.150 nan 0.000 0.444 38 R N -1.240 119.314 120.500 0.089 0.000 2.090 38 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 38 R C 2.346 178.699 176.300 0.088 0.000 1.110 38 R CA 1.365 57.511 56.100 0.077 0.000 0.973 38 R CB -0.147 30.193 30.300 0.067 0.000 0.869 38 R HN 0.420 nan 8.270 nan 0.000 0.440 39 R N -0.812 119.755 120.500 0.112 0.000 2.115 39 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 39 R C 0.781 177.122 176.300 0.067 0.000 1.100 39 R CA 1.322 57.476 56.100 0.089 0.000 0.980 39 R CB 0.063 30.415 30.300 0.086 0.000 0.875 39 R HN 0.107 nan 8.270 nan 0.000 0.445 40 T N -2.620 111.976 114.554 0.070 0.000 2.598 40 T HA 0.098 4.448 4.350 -0.000 0.000 0.254 40 T C -0.094 174.639 174.700 0.056 0.000 0.889 40 T CA -0.525 61.610 62.100 0.058 0.000 1.091 40 T CB 1.261 70.164 68.868 0.058 0.000 1.437 40 T HN 0.030 nan 8.240 nan 0.000 0.542 41 D N 0.157 120.590 120.400 0.056 0.000 2.323 41 D HA 0.281 4.921 4.640 -0.000 0.000 0.209 41 D C 0.612 176.950 176.300 0.063 0.000 0.973 41 D CA 0.357 54.388 54.000 0.051 0.000 0.874 41 D CB -0.137 40.693 40.800 0.050 0.000 0.930 41 D HN 0.614 nan 8.370 nan 0.000 0.521 42 A N 1.179 124.055 122.820 0.093 0.000 2.496 42 A HA 0.153 4.473 4.320 -0.000 0.000 0.278 42 A C -1.211 176.432 177.584 0.098 0.000 1.137 42 A CA -0.815 51.315 52.037 0.154 0.000 0.805 42 A CB 0.168 19.274 19.000 0.177 0.000 1.077 42 A HN 0.224 nan 8.150 nan 0.000 0.513 43 P HA -0.119 nan 4.420 nan 0.000 0.220 43 P C 1.085 178.270 177.300 -0.191 0.000 1.152 43 P CA 1.048 64.043 63.100 -0.175 0.000 0.812 43 P CB -0.028 31.477 31.700 -0.325 0.000 0.792 44 F N 1.144 121.068 119.950 -0.043 0.000 2.134 44 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 44 F C 2.374 178.103 175.800 -0.119 0.000 1.097 44 F CA 1.165 59.122 58.000 -0.072 0.000 1.264 44 F CB -1.736 37.222 39.000 -0.071 0.000 1.001 44 F HN -0.089 nan 8.300 nan 0.000 0.479 45 N N 0.585 119.360 118.700 0.125 0.000 2.166 45 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 45 N C 1.875 177.356 175.510 -0.050 0.000 1.019 45 N CA 1.108 54.147 53.050 -0.018 0.000 0.856 45 N CB -0.339 38.191 38.487 0.071 0.000 0.993 45 N HN 0.331 nan 8.380 nan 0.000 0.426 46 K N 1.031 121.426 120.400 -0.008 0.000 2.097 46 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 46 K C 1.893 178.459 176.600 -0.056 0.000 1.050 46 K CA 0.604 56.878 56.287 -0.021 0.000 0.938 46 K CB 0.141 32.636 32.500 -0.009 0.000 0.718 46 K HN -0.124 nan 8.250 nan 0.000 0.442 47 V N 0.395 120.268 119.914 -0.067 0.000 2.358 47 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 47 V C 2.122 178.159 176.094 -0.095 0.000 1.047 47 V CA 1.601 63.862 62.300 -0.065 0.000 1.035 47 V CB -0.021 31.762 31.823 -0.065 0.000 0.658 47 V HN 0.277 nan 8.190 nan 0.000 0.452 48 V N 0.279 120.095 119.914 -0.164 0.000 2.407 48 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 48 V C 2.370 178.273 176.094 -0.320 0.000 1.055 48 V CA 2.429 64.568 62.300 -0.269 0.000 1.049 48 V CB -0.140 31.423 31.823 -0.433 0.000 0.662 48 V HN 0.595 nan 8.190 nan 0.000 0.455 49 L N 0.511 121.539 121.223 -0.325 0.000 2.042 49 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 49 L C 2.448 178.937 176.870 -0.634 0.000 1.076 49 L CA 2.359 56.956 54.840 -0.405 0.000 0.749 49 L CB -0.795 41.104 42.059 -0.266 0.000 0.893 49 L HN 0.260 nan 8.230 nan 0.000 0.432 50 K N 0.014 120.269 120.400 -0.242 0.000 2.057 50 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 50 K C 2.162 178.627 176.600 -0.225 0.000 1.049 50 K CA 1.331 57.551 56.287 -0.112 0.000 0.931 50 K CB -0.469 32.117 32.500 0.144 0.000 0.714 50 K HN 0.524 nan 8.250 nan 0.000 0.440 51 A N 1.321 124.092 122.820 -0.081 0.000 1.969 51 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 51 A C 2.075 179.649 177.584 -0.016 0.000 1.169 51 A CA 1.109 53.144 52.037 -0.004 0.000 0.635 51 A CB -0.495 18.497 19.000 -0.014 0.000 0.810 51 A HN 0.174 nan 8.150 nan 0.000 0.445 52 L N -1.558 119.611 121.223 -0.089 0.000 2.217 52 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 52 L C 2.177 179.113 176.870 0.110 0.000 1.107 52 L CA 0.714 55.542 54.840 -0.020 0.000 0.783 52 L CB -0.311 41.739 42.059 -0.015 0.000 0.919 52 L HN 0.415 nan 8.230 nan 0.000 0.442 53 F N -0.625 119.223 119.950 -0.171 0.000 2.128 53 F HA -0.066 4.461 4.527 0.000 0.000 0.295 53 F C 1.430 177.169 175.800 -0.102 0.000 1.100 53 F CA 0.024 57.883 58.000 -0.234 0.000 1.260 53 F CB -0.765 37.961 39.000 -0.457 0.000 1.009 53 F HN -0.162 nan 8.300 nan 0.000 0.476 54 L N 0.524 121.852 121.223 0.173 0.000 2.483 54 L HA 0.007 4.347 4.340 -0.000 0.000 0.276 54 L C 0.993 177.966 176.870 0.172 0.000 1.213 54 L CA 0.005 55.034 54.840 0.314 0.000 0.843 54 L CB 0.679 42.973 42.059 0.391 0.000 1.107 54 L HN 0.180 nan 8.230 nan 0.000 0.487 55 S N 2.558 118.341 115.700 0.139 0.000 2.232 55 S HA 0.058 4.528 4.470 -0.000 0.000 0.240 55 S C 1.192 175.838 174.600 0.077 0.000 1.224 55 S CA -0.595 57.661 58.200 0.093 0.000 1.019 55 S CB 0.182 63.425 63.200 0.072 0.000 1.039 55 S HN 0.613 nan 8.310 nan 0.000 0.439 56 K N 1.324 121.761 120.400 0.061 0.000 2.103 56 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 56 K C 2.074 178.706 176.600 0.053 0.000 1.048 56 K CA 1.598 57.917 56.287 0.053 0.000 0.930 56 K CB -0.760 31.771 32.500 0.053 0.000 0.716 56 K HN 0.694 nan 8.250 nan 0.000 0.444 57 I N -2.254 118.351 120.570 0.058 0.000 2.394 57 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 57 I C 1.488 177.634 176.117 0.047 0.000 1.136 57 I CA 1.543 62.871 61.300 0.048 0.000 1.425 57 I CB -0.462 37.564 38.000 0.042 0.000 1.079 57 I HN 0.112 nan 8.210 nan 0.000 0.425 58 N N 0.750 119.494 118.700 0.073 0.000 2.368 58 N HA 0.062 4.802 4.740 -0.000 0.000 0.176 58 N C 0.203 175.741 175.510 0.047 0.000 1.021 58 N CA -0.018 53.077 53.050 0.075 0.000 0.888 58 N CB 0.174 38.739 38.487 0.131 0.000 0.995 58 N HN 0.307 nan 8.380 nan 0.000 0.437 59 R N 2.227 122.752 120.500 0.042 0.000 2.316 59 R HA 0.200 4.540 4.340 -0.000 0.000 0.314 59 R C -2.437 173.864 176.300 0.003 0.000 1.069 59 R CA -1.163 54.949 56.100 0.020 0.000 0.959 59 R CB 0.590 30.904 30.300 0.023 0.000 0.987 59 R HN 0.110 nan 8.270 nan 0.000 0.446 60 P HA 0.252 nan 4.420 nan 0.000 0.301 60 P C -2.714 174.563 177.300 -0.039 0.000 1.338 60 P CA -2.303 60.784 63.100 -0.022 0.000 0.834 60 P CB 1.615 33.301 31.700 -0.024 0.000 0.967 61 P HA 0.231 nan 4.420 nan 0.000 0.285 61 P C -0.713 176.555 177.300 -0.053 0.000 1.259 61 P CA -0.320 62.748 63.100 -0.053 0.000 0.794 61 P CB 1.128 32.805 31.700 -0.038 0.000 0.940 62 V N 2.296 122.166 119.914 -0.072 0.000 2.735 62 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 62 V C 0.449 176.501 176.094 -0.071 0.000 1.061 62 V CA -0.495 61.769 62.300 -0.060 0.000 0.913 62 V CB 2.100 33.889 31.823 -0.057 0.000 1.005 62 V HN 0.752 nan 8.190 nan 0.000 0.428 63 S N 2.215 117.879 115.700 -0.060 0.000 2.681 63 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 63 S C 0.816 175.360 174.600 -0.092 0.000 1.113 63 S CA -0.585 57.571 58.200 -0.073 0.000 1.013 63 S CB 1.720 64.883 63.200 -0.061 0.000 1.076 63 S HN 0.352 nan 8.310 nan 0.000 0.534 64 V N 1.455 121.288 119.914 -0.136 0.000 2.407 64 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 64 V C 2.836 178.819 176.094 -0.185 0.000 1.055 64 V CA 2.299 64.458 62.300 -0.235 0.000 1.049 64 V CB -1.152 30.500 31.823 -0.284 0.000 0.662 64 V HN 1.005 nan 8.190 nan 0.000 0.455 65 S N -0.525 115.109 115.700 -0.109 0.000 2.368 65 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 65 S C 2.190 176.779 174.600 -0.020 0.000 1.030 65 S CA 1.490 59.653 58.200 -0.061 0.000 0.999 65 S CB -0.202 62.966 63.200 -0.053 0.000 0.844 65 S HN 0.562 nan 8.310 nan 0.000 0.459 66 R N 0.254 120.742 120.500 -0.021 0.000 2.092 66 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 66 R C 2.216 178.539 176.300 0.037 0.000 1.119 66 R CA 1.589 57.691 56.100 0.003 0.000 0.970 66 R CB -0.367 29.927 30.300 -0.008 0.000 0.864 66 R HN 0.506 nan 8.270 nan 0.000 0.440 67 I N 0.136 120.738 120.570 0.053 0.000 2.286 67 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 67 I C 2.594 178.872 176.117 0.269 0.000 1.104 67 I CA 1.041 62.441 61.300 0.166 0.000 1.397 67 I CB -0.559 37.593 38.000 0.253 0.000 1.072 67 I HN 0.109 nan 8.210 nan 0.000 0.417 68 A N 1.317 124.277 122.820 0.234 0.000 1.883 68 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 68 A C 2.542 180.233 177.584 0.178 0.000 1.186 68 A CA 1.938 54.157 52.037 0.303 0.000 0.624 68 A CB -0.678 18.411 19.000 0.148 0.000 0.822 68 A HN 0.378 nan 8.150 nan 0.000 0.444 69 R N -0.644 119.916 120.500 0.100 0.000 2.057 69 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 69 R C 2.328 178.664 176.300 0.061 0.000 1.136 69 R CA 1.357 57.496 56.100 0.066 0.000 0.952 69 R CB -0.399 29.925 30.300 0.040 0.000 0.848 69 R HN 0.433 nan 8.270 nan 0.000 0.430 70 A N 1.171 124.029 122.820 0.064 0.000 1.824 70 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 70 A C 1.958 179.567 177.584 0.042 0.000 1.244 70 A CA 1.039 53.103 52.037 0.047 0.000 0.604 70 A CB -0.886 18.141 19.000 0.044 0.000 0.900 70 A HN 0.359 nan 8.150 nan 0.000 0.455 71 L N -1.186 120.066 121.223 0.048 0.000 2.179 71 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 71 L C 2.117 178.987 176.870 -0.001 0.000 1.096 71 L CA 2.213 57.066 54.840 0.022 0.000 0.779 71 L CB -0.428 41.641 42.059 0.017 0.000 0.922 71 L HN 0.281 nan 8.230 nan 0.000 0.443 72 K N -0.027 120.383 120.400 0.017 0.000 2.062 72 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 72 K C 1.173 177.746 176.600 -0.045 0.000 1.051 72 K CA 0.811 57.062 56.287 -0.061 0.000 0.941 72 K CB -0.325 32.107 32.500 -0.114 0.000 0.719 72 K HN 0.254 nan 8.250 nan 0.000 0.440 73 Q N 1.680 121.487 119.800 0.012 0.000 3.004 73 Q HA 0.034 4.374 4.340 -0.000 0.000 0.256 73 Q C -0.979 175.022 176.000 0.002 0.000 1.387 73 Q CA 0.522 56.335 55.803 0.017 0.000 0.962 73 Q CB -0.927 27.834 28.738 0.038 0.000 1.676 73 Q HN 0.266 nan 8.270 nan 0.000 0.568 74 E N -0.195 119.995 120.200 -0.017 0.000 2.971 74 E HA -0.338 4.012 4.350 -0.000 0.000 0.271 74 E C 0.716 177.308 176.600 -0.014 0.000 1.053 74 E CA 0.397 56.786 56.400 -0.019 0.000 0.817 74 E CB -1.317 28.377 29.700 -0.010 0.000 1.410 74 E HN 0.809 nan 8.360 nan 0.000 0.445 75 G N 1.354 110.147 108.800 -0.012 0.000 2.707 75 G HA2 0.135 4.095 3.960 -0.000 0.000 0.192 75 G HA3 0.135 4.095 3.960 -0.000 0.000 0.192 75 G C 0.571 175.465 174.900 -0.010 0.000 1.471 75 G CA 0.473 45.569 45.100 -0.006 0.000 0.865 75 G HN 0.460 nan 8.290 nan 0.000 0.529 76 A N -0.358 122.455 122.820 -0.011 0.000 2.498 76 A HA 0.528 4.848 4.320 -0.000 0.000 0.239 76 A C 1.319 178.885 177.584 -0.030 0.000 1.068 76 A CA 0.633 52.660 52.037 -0.016 0.000 0.766 76 A CB 0.452 19.443 19.000 -0.014 0.000 1.003 76 A HN 1.452 nan 8.150 nan 0.000 0.497 77 A N 2.743 125.544 122.820 -0.032 0.000 2.310 77 A HA 0.346 4.666 4.320 -0.000 0.000 0.230 77 A C 0.629 178.178 177.584 -0.058 0.000 1.294 77 A CA 0.504 52.517 52.037 -0.041 0.000 0.898 77 A CB -0.906 18.075 19.000 -0.031 0.000 0.917 77 A HN 1.922 nan 8.150 nan 0.000 0.491 78 N N -1.438 117.221 118.700 -0.069 0.000 5.372 78 N HA -0.093 4.647 4.740 -0.000 0.000 0.268 78 N C -0.743 174.719 175.510 -0.080 0.000 0.725 78 N CA 0.081 53.074 53.050 -0.095 0.000 1.766 78 N CB -1.689 36.730 38.487 -0.114 0.000 1.833 78 N HN 0.338 nan 8.380 nan 0.000 0.786 79 K N 0.038 120.395 120.400 -0.071 0.000 2.976 79 K HA 0.431 4.751 4.320 -0.000 0.000 0.335 79 K C 0.029 176.587 176.600 -0.070 0.000 0.990 79 K CA -0.157 56.092 56.287 -0.065 0.000 1.231 79 K CB 0.100 32.568 32.500 -0.054 0.000 1.331 79 K HN 0.305 nan 8.250 nan 0.000 0.556 80 T N 1.147 115.653 114.554 -0.080 0.000 2.786 80 T HA 0.318 4.668 4.350 -0.000 0.000 0.283 80 T C -1.037 173.624 174.700 -0.066 0.000 0.992 80 T CA -0.718 61.338 62.100 -0.073 0.000 0.954 80 T CB 0.682 69.500 68.868 -0.084 0.000 0.934 80 T HN 0.152 nan 8.240 nan 0.000 0.440 81 V N 6.306 126.214 119.914 -0.009 0.000 2.432 81 V HA 0.353 4.473 4.120 -0.000 0.000 0.271 81 V C 0.227 176.323 176.094 0.004 0.000 1.046 81 V CA -0.655 61.655 62.300 0.017 0.000 0.945 81 V CB 1.211 33.084 31.823 0.083 0.000 0.992 81 V HN 0.701 nan 8.190 nan 0.000 0.471 82 V N 6.291 126.190 119.914 -0.025 0.000 2.333 82 V HA 0.307 4.427 4.120 -0.000 0.000 0.274 82 V C 0.010 176.091 176.094 -0.021 0.000 1.028 82 V CA -0.397 61.883 62.300 -0.033 0.000 0.851 82 V CB 1.503 33.291 31.823 -0.060 0.000 1.000 82 V HN 0.635 nan 8.190 nan 0.000 0.456 83 V N 6.283 126.176 119.914 -0.034 0.000 2.328 83 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 83 V C 0.987 177.034 176.094 -0.079 0.000 1.021 83 V CA -0.195 62.066 62.300 -0.064 0.000 0.838 83 V CB 1.420 33.175 31.823 -0.115 0.000 0.999 83 V HN 0.683 nan 8.190 nan 0.000 0.447 84 V N 4.415 124.288 119.914 -0.067 0.000 2.295 84 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 84 V C 2.189 178.246 176.094 -0.062 0.000 1.049 84 V CA 2.698 64.956 62.300 -0.070 0.000 1.024 84 V CB -0.927 30.861 31.823 -0.058 0.000 0.648 84 V HN 0.932 nan 8.190 nan 0.000 0.447 85 G N -1.940 106.819 108.800 -0.068 0.000 2.572 85 G HA2 0.205 4.165 3.960 -0.000 0.000 0.214 85 G HA3 0.205 4.165 3.960 -0.000 0.000 0.214 85 G C 0.547 175.385 174.900 -0.102 0.000 1.246 85 G CA 1.240 46.302 45.100 -0.062 0.000 0.835 85 G HN 0.532 nan 8.290 nan 0.000 0.551 86 T N -1.617 112.842 114.554 -0.159 0.000 2.831 86 T HA 0.402 4.752 4.350 -0.000 0.000 0.333 86 T C -1.284 173.250 174.700 -0.277 0.000 1.684 86 T CA -0.098 61.855 62.100 -0.245 0.000 1.049 86 T CB 1.031 69.809 68.868 -0.150 0.000 1.518 86 T HN 0.757 nan 8.240 nan 0.000 0.491 87 V N 1.161 120.829 119.914 -0.411 0.000 2.716 87 V HA 0.954 5.074 4.120 -0.000 0.000 0.304 87 V C 0.279 176.276 176.094 -0.161 0.000 1.053 87 V CA -0.349 61.786 62.300 -0.274 0.000 0.984 87 V CB 1.411 33.066 31.823 -0.279 0.000 1.021 87 V HN 1.027 nan 8.190 nan 0.000 0.467 88 T N 0.461 114.953 114.554 -0.103 0.000 2.916 88 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 88 T C 0.219 174.881 174.700 -0.064 0.000 1.055 88 T CA -0.127 61.933 62.100 -0.066 0.000 1.009 88 T CB 1.788 70.623 68.868 -0.054 0.000 1.118 88 T HN 0.845 nan 8.240 nan 0.000 0.497 89 D N 0.733 121.104 120.400 -0.049 0.000 2.277 89 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 89 D C 0.554 176.810 176.300 -0.073 0.000 0.962 89 D CA 0.471 54.440 54.000 -0.052 0.000 0.865 89 D CB 0.002 40.781 40.800 -0.035 0.000 0.939 89 D HN 0.701 nan 8.370 nan 0.000 0.510 90 D N 1.083 121.443 120.400 -0.068 0.000 2.385 90 D HA 0.251 4.891 4.640 -0.000 0.000 0.260 90 D C -0.096 176.154 176.300 -0.085 0.000 1.326 90 D CA 0.042 54.002 54.000 -0.067 0.000 1.023 90 D CB 0.255 41.025 40.800 -0.051 0.000 1.083 90 D HN 0.075 nan 8.370 nan 0.000 0.517 91 A N 2.849 125.608 122.820 -0.101 0.000 2.590 91 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 91 A C -1.170 176.326 177.584 -0.147 0.000 1.050 91 A CA -1.298 50.667 52.037 -0.121 0.000 0.697 91 A CB 1.450 20.367 19.000 -0.138 0.000 1.277 91 A HN 0.616 nan 8.150 nan 0.000 0.411 92 R N 0.511 120.899 120.500 -0.187 0.000 2.515 92 R HA 0.779 5.119 4.340 -0.000 0.000 0.291 92 R C -1.091 174.999 176.300 -0.350 0.000 1.046 92 R CA -0.496 55.426 56.100 -0.296 0.000 0.914 92 R CB 0.494 30.576 30.300 -0.364 0.000 1.191 92 R HN 0.662 nan 8.270 nan 0.000 0.435 93 I N 1.669 122.025 120.570 -0.357 0.000 4.263 93 I HA 0.309 4.479 4.170 -0.000 0.000 0.335 93 I C -0.563 175.398 176.117 -0.259 0.000 1.389 93 I CA -0.638 60.479 61.300 -0.305 0.000 1.156 93 I CB 0.100 38.054 38.000 -0.077 0.000 1.510 93 I HN 0.686 nan 8.210 nan 0.000 0.566 94 F N 1.963 121.925 119.950 0.020 0.000 3.043 94 F HA -0.239 4.288 4.527 0.000 0.000 0.290 94 F C 1.506 177.335 175.800 0.047 0.000 0.844 94 F CA 0.571 58.587 58.000 0.027 0.000 1.184 94 F CB -1.685 37.329 39.000 0.023 0.000 1.246 94 F HN 0.490 nan 8.300 nan 0.000 0.536 95 E N 2.263 122.543 120.200 0.134 0.000 2.814 95 E HA -0.091 4.259 4.350 -0.000 0.000 0.296 95 E C 0.108 176.842 176.600 0.223 0.000 1.460 95 E CA 0.323 56.816 56.400 0.155 0.000 1.433 95 E CB 0.268 30.016 29.700 0.080 0.000 0.925 95 E HN 0.463 nan 8.360 nan 0.000 0.552 96 F N -0.484 119.489 119.950 0.038 0.000 2.497 96 F HA 0.321 4.848 4.527 0.000 0.000 0.331 96 F C -1.665 174.151 175.800 0.027 0.000 1.060 96 F CA -2.654 55.363 58.000 0.028 0.000 0.989 96 F CB 1.754 40.769 39.000 0.024 0.000 1.245 96 F HN 0.106 nan 8.300 nan 0.000 0.486 97 P HA -0.010 nan 4.420 nan 0.000 0.225 97 P C -0.733 176.422 177.300 -0.242 0.000 1.148 97 P CA 1.374 64.392 63.100 -0.137 0.000 0.779 97 P CB 0.197 31.834 31.700 -0.106 0.000 0.780 98 K N -3.889 116.213 120.400 -0.496 0.000 2.398 98 K HA 0.599 4.919 4.320 -0.000 0.000 0.264 98 K C -1.171 175.159 176.600 -0.450 0.000 0.766 98 K CA -0.370 55.751 56.287 -0.277 0.000 0.607 98 K CB 0.445 32.814 32.500 -0.218 0.000 1.312 98 K HN -0.206 nan 8.250 nan 0.000 0.334 99 T N -1.494 112.938 114.554 -0.204 0.000 2.631 99 T HA 0.264 4.614 4.350 -0.000 0.000 0.294 99 T C -1.812 172.871 174.700 -0.029 0.000 1.881 99 T CA 0.016 62.002 62.100 -0.191 0.000 0.964 99 T CB 0.614 69.294 68.868 -0.314 0.000 1.962 99 T HN 0.559 nan 8.240 nan 0.000 0.496 100 T N 2.064 116.604 114.554 -0.022 0.000 2.753 100 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 100 T C -0.775 173.955 174.700 0.050 0.000 0.981 100 T CA -0.321 61.785 62.100 0.011 0.000 0.956 100 T CB -0.165 68.693 68.868 -0.016 0.000 0.936 100 T HN 0.499 nan 8.240 nan 0.000 0.463 101 V N 4.428 124.413 119.914 0.118 0.000 2.513 101 V HA 0.858 4.978 4.120 -0.000 0.000 0.299 101 V C 0.240 176.482 176.094 0.246 0.000 1.035 101 V CA -0.956 61.469 62.300 0.208 0.000 0.889 101 V CB 1.517 33.553 31.823 0.354 0.000 0.988 101 V HN 1.091 nan 8.190 nan 0.000 0.440 102 A N 3.500 126.455 122.820 0.226 0.000 2.343 102 A HA 1.022 5.342 4.320 -0.000 0.000 0.316 102 A C -0.317 177.390 177.584 0.204 0.000 1.104 102 A CA -0.040 52.127 52.037 0.216 0.000 0.768 102 A CB 1.638 20.691 19.000 0.088 0.000 1.213 102 A HN 1.626 nan 8.150 nan 0.000 0.456 103 A N 1.436 124.415 122.820 0.265 0.000 2.599 103 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 103 A C 0.363 178.006 177.584 0.097 0.000 1.101 103 A CA -0.221 51.810 52.037 -0.010 0.000 0.674 103 A CB 0.300 18.974 19.000 -0.543 0.000 1.277 103 A HN 1.549 nan 8.150 nan 0.000 0.419 104 L N -0.405 120.827 121.223 0.014 0.000 2.056 104 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 104 L C 0.835 177.752 176.870 0.079 0.000 1.078 104 L CA 2.264 57.148 54.840 0.072 0.000 0.749 104 L CB -0.354 41.739 42.059 0.056 0.000 0.901 104 L HN 0.837 nan 8.230 nan 0.000 0.433 105 R N -1.534 118.950 120.500 -0.025 0.000 2.739 105 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 105 R C -1.922 174.279 176.300 -0.165 0.000 1.010 105 R CA -0.635 55.478 56.100 0.022 0.000 0.897 105 R CB 1.763 32.053 30.300 -0.017 0.000 1.236 105 R HN -0.057 nan 8.270 nan 0.000 0.466 106 F N -0.202 119.742 119.950 -0.011 0.000 2.613 106 F HA 0.361 4.888 4.527 0.000 0.000 0.314 106 F C 0.229 176.019 175.800 -0.018 0.000 1.075 106 F CA -0.429 57.562 58.000 -0.015 0.000 0.945 106 F CB 2.475 41.466 39.000 -0.015 0.000 1.310 106 F HN 0.550 nan 8.300 nan 0.000 0.467 107 T N -1.025 113.597 114.554 0.113 0.000 2.849 107 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 107 T C 0.976 175.738 174.700 0.103 0.000 1.004 107 T CA -0.127 62.022 62.100 0.081 0.000 1.021 107 T CB 1.539 70.424 68.868 0.028 0.000 1.013 107 T HN 0.717 nan 8.240 nan 0.000 0.527 108 A N 1.492 124.346 122.820 0.057 0.000 1.902 108 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 108 A C 2.443 180.045 177.584 0.030 0.000 1.181 108 A CA 1.671 53.731 52.037 0.038 0.000 0.623 108 A CB -1.630 17.382 19.000 0.020 0.000 0.818 108 A HN 1.062 nan 8.150 nan 0.000 0.443 109 G N -0.621 108.194 108.800 0.024 0.000 2.402 109 G HA2 0.040 4.000 3.960 -0.000 0.000 0.216 109 G HA3 0.040 4.000 3.960 -0.000 0.000 0.216 109 G C 1.730 176.638 174.900 0.013 0.000 1.162 109 G CA 1.361 46.468 45.100 0.011 0.000 0.777 109 G HN 0.780 nan 8.290 nan 0.000 0.539 110 A N 0.886 123.729 122.820 0.038 0.000 1.902 110 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 110 A C 2.447 180.093 177.584 0.103 0.000 1.181 110 A CA 1.606 53.683 52.037 0.067 0.000 0.623 110 A CB -0.356 18.707 19.000 0.104 0.000 0.818 110 A HN 0.366 nan 8.150 nan 0.000 0.443 111 R N -0.487 120.068 120.500 0.092 0.000 2.081 111 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 111 R C 2.492 178.776 176.300 -0.026 0.000 1.131 111 R CA 1.220 57.305 56.100 -0.025 0.000 0.960 111 R CB -0.462 29.788 30.300 -0.083 0.000 0.856 111 R HN 0.502 nan 8.270 nan 0.000 0.436 112 A N 1.241 124.057 122.820 -0.005 0.000 1.873 112 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 112 A C 2.040 179.627 177.584 0.004 0.000 1.186 112 A CA 1.425 53.460 52.037 -0.004 0.000 0.616 112 A CB -0.236 18.765 19.000 0.001 0.000 0.823 112 A HN 0.048 nan 8.150 nan 0.000 0.442 113 K N 0.026 120.426 120.400 0.001 0.000 2.057 113 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 113 K C 1.648 178.262 176.600 0.024 0.000 1.050 113 K CA 1.319 57.605 56.287 -0.002 0.000 0.935 113 K CB -0.462 32.013 32.500 -0.042 0.000 0.715 113 K HN 0.530 nan 8.250 nan 0.000 0.439 114 I N 0.486 121.071 120.570 0.025 0.000 2.226 114 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 114 I C 2.056 178.244 176.117 0.120 0.000 1.100 114 I CA 1.239 62.607 61.300 0.114 0.000 1.374 114 I CB -0.419 37.666 38.000 0.142 0.000 1.057 114 I HN 0.024 nan 8.210 nan 0.000 0.413 115 V N -1.203 118.736 119.914 0.043 0.000 2.407 115 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 115 V C 2.268 178.385 176.094 0.038 0.000 1.055 115 V CA 1.502 63.816 62.300 0.024 0.000 1.049 115 V CB -0.938 30.876 31.823 -0.015 0.000 0.662 115 V HN 0.346 nan 8.190 nan 0.000 0.455 116 K N 1.099 121.526 120.400 0.045 0.000 2.097 116 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 116 K C 2.448 179.091 176.600 0.071 0.000 1.050 116 K CA 1.500 57.817 56.287 0.049 0.000 0.938 116 K CB -0.480 32.048 32.500 0.046 0.000 0.718 116 K HN 0.595 nan 8.250 nan 0.000 0.442 117 A N 1.120 124.008 122.820 0.114 0.000 1.873 117 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 117 A C 1.060 178.706 177.584 0.104 0.000 1.186 117 A CA 1.603 53.733 52.037 0.155 0.000 0.616 117 A CB -0.225 18.966 19.000 0.318 0.000 0.823 117 A HN 0.432 nan 8.150 nan 0.000 0.442 118 G N -5.127 103.726 108.800 0.089 0.000 2.356 118 G HA2 0.524 4.484 3.960 -0.000 0.000 0.300 118 G HA3 0.524 4.484 3.960 -0.000 0.000 0.300 118 G C 0.528 175.445 174.900 0.029 0.000 1.331 118 G CA 0.312 45.430 45.100 0.031 0.000 0.905 118 G HN 1.951 nan 8.290 nan 0.000 0.587 119 G N -0.425 108.372 108.800 -0.005 0.000 2.543 119 G HA2 0.152 4.112 3.960 -0.000 0.000 0.286 119 G HA3 0.152 4.112 3.960 -0.000 0.000 0.286 119 G C 0.098 174.994 174.900 -0.007 0.000 1.153 119 G CA 1.585 46.678 45.100 -0.011 0.000 0.968 119 G HN 1.696 nan 8.290 nan 0.000 0.544 120 E N -2.026 118.170 120.200 -0.006 0.000 2.389 120 E HA 0.323 4.673 4.350 -0.000 0.000 0.281 120 E C 0.966 177.530 176.600 -0.060 0.000 1.072 120 E CA -0.227 56.150 56.400 -0.039 0.000 0.845 120 E CB 0.657 30.327 29.700 -0.050 0.000 1.239 120 E HN 1.041 nan 8.360 nan 0.000 0.434 121 C N 1.678 120.881 119.300 -0.162 0.000 2.464 121 C HA 0.293 4.753 4.460 -0.000 0.000 0.278 121 C C 1.182 175.856 174.990 -0.526 0.000 1.375 121 C CA -0.421 58.380 59.018 -0.361 0.000 1.761 121 C CB -1.097 26.303 27.740 -0.566 0.000 1.944 121 C HN 0.735 nan 8.230 nan 0.000 0.509 122 I N 2.420 122.812 120.570 -0.297 0.000 3.017 122 I HA -0.259 3.911 4.170 -0.000 0.000 0.126 122 I C 1.292 177.352 176.117 -0.094 0.000 0.915 122 I CA 0.971 62.174 61.300 -0.163 0.000 2.774 122 I CB -1.165 36.810 38.000 -0.041 0.000 0.800 122 I HN 0.476 nan 8.210 nan 0.000 0.349 123 T N 5.666 120.178 114.554 -0.071 0.000 3.202 123 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 123 T C 1.396 176.217 174.700 0.202 0.000 1.183 123 T CA 1.415 63.634 62.100 0.199 0.000 1.055 123 T CB -0.224 68.711 68.868 0.112 0.000 0.898 123 T HN 0.633 nan 8.240 nan 0.000 0.555 124 L N 0.200 121.513 121.223 0.150 0.000 1.975 124 L HA -0.214 4.126 4.340 -0.000 0.000 0.492 124 L C 1.349 178.294 176.870 0.125 0.000 0.724 124 L CA 2.417 57.346 54.840 0.148 0.000 3.076 124 L CB -1.666 40.505 42.059 0.186 0.000 0.784 124 L HN 0.428 nan 8.230 nan 0.000 0.730 125 D N 0.574 121.036 120.400 0.104 0.000 2.117 125 D HA -0.250 4.390 4.640 -0.000 0.000 0.197 125 D C 1.648 177.979 176.300 0.051 0.000 0.987 125 D CA 1.895 55.941 54.000 0.077 0.000 0.829 125 D CB -0.302 40.531 40.800 0.055 0.000 0.961 125 D HN 0.779 nan 8.370 nan 0.000 0.460 126 Q N -0.373 119.446 119.800 0.032 0.000 2.119 126 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 126 Q C 2.389 178.398 176.000 0.015 0.000 0.972 126 Q CA 0.307 56.118 55.803 0.013 0.000 0.847 126 Q CB -0.011 28.723 28.738 -0.007 0.000 0.903 126 Q HN 0.269 nan 8.270 nan 0.000 0.433 127 L N 0.269 121.507 121.223 0.025 0.000 2.046 127 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 127 L C 2.129 179.008 176.870 0.015 0.000 1.077 127 L CA 1.993 56.842 54.840 0.015 0.000 0.747 127 L CB -1.027 41.044 42.059 0.020 0.000 0.896 127 L HN 0.242 nan 8.230 nan 0.000 0.432 128 A N -0.612 122.233 122.820 0.041 0.000 1.933 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 128 A C 2.270 179.875 177.584 0.036 0.000 1.175 128 A CA 1.857 53.925 52.037 0.052 0.000 0.628 128 A CB -0.730 18.331 19.000 0.101 0.000 0.814 128 A HN 0.361 nan 8.150 nan 0.000 0.444 129 V N -0.078 119.853 119.914 0.028 0.000 2.270 129 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 129 V C 2.631 178.731 176.094 0.009 0.000 1.043 129 V CA 2.190 64.501 62.300 0.018 0.000 1.014 129 V CB -0.818 31.012 31.823 0.012 0.000 0.645 129 V HN 0.518 nan 8.190 nan 0.000 0.447 130 R N 0.360 120.862 120.500 0.002 0.000 2.073 130 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 130 R C 2.087 178.382 176.300 -0.009 0.000 1.120 130 R CA 1.337 57.434 56.100 -0.005 0.000 0.967 130 R CB -0.439 29.855 30.300 -0.010 0.000 0.862 130 R HN 0.496 nan 8.270 nan 0.000 0.436 131 A N 1.748 124.560 122.820 -0.014 0.000 2.278 131 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 131 A C -0.982 176.592 177.584 -0.018 0.000 1.213 131 A CA -0.399 51.622 52.037 -0.026 0.000 0.840 131 A CB -0.453 18.515 19.000 -0.053 0.000 0.866 131 A HN 0.143 nan 8.150 nan 0.000 0.489 132 P HA -0.268 nan 4.420 nan 0.000 0.217 132 P C 1.304 178.621 177.300 0.028 0.000 1.148 132 P CA 1.552 64.664 63.100 0.020 0.000 0.834 132 P CB -0.011 31.705 31.700 0.027 0.000 0.783 133 K N -0.066 120.347 120.400 0.023 0.000 2.152 133 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 133 K C 1.098 177.732 176.600 0.056 0.000 1.048 133 K CA 1.412 57.724 56.287 0.041 0.000 0.933 133 K CB -0.842 31.678 32.500 0.033 0.000 0.721 133 K HN 0.222 nan 8.250 nan 0.000 0.447 134 G N 1.725 110.518 108.800 -0.011 0.000 2.291 134 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.271 134 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.271 134 G C -0.644 174.208 174.900 -0.079 0.000 1.099 134 G CA 0.605 45.639 45.100 -0.110 0.000 0.919 134 G HN 0.604 nan 8.290 nan 0.000 0.496 135 Q N -0.936 118.832 119.800 -0.053 0.000 2.359 135 Q HA 0.709 5.049 4.340 -0.000 0.000 0.275 135 Q C 0.698 176.655 176.000 -0.071 0.000 1.082 135 Q CA -0.551 55.242 55.803 -0.018 0.000 0.849 135 Q CB 1.295 30.045 28.738 0.020 0.000 1.377 135 Q HN 0.289 nan 8.270 nan 0.000 0.452 136 N N -0.488 118.183 118.700 -0.049 0.000 2.747 136 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 136 N C -1.419 174.026 175.510 -0.109 0.000 1.107 136 N CA 1.016 54.030 53.050 -0.059 0.000 0.707 136 N CB -0.364 38.095 38.487 -0.047 0.000 1.054 136 N HN 0.778 nan 8.380 nan 0.000 0.555 137 T N 0.617 115.065 114.554 -0.177 0.000 2.841 137 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 137 T C -0.939 173.647 174.700 -0.189 0.000 1.000 137 T CA -0.681 61.240 62.100 -0.298 0.000 0.977 137 T CB 1.487 69.973 68.868 -0.636 0.000 0.979 137 T HN 0.257 nan 8.240 nan 0.000 0.446 138 L N 5.407 126.569 121.223 -0.103 0.000 2.346 138 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 138 L C -0.510 176.380 176.870 0.034 0.000 1.006 138 L CA -0.834 54.021 54.840 0.026 0.000 0.817 138 L CB 1.495 43.572 42.059 0.030 0.000 1.272 138 L HN 0.768 nan 8.230 nan 0.000 0.421 139 I N 6.396 127.062 120.570 0.161 0.000 2.241 139 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 139 I C -1.210 174.948 176.117 0.068 0.000 1.145 139 I CA -0.214 61.166 61.300 0.133 0.000 1.261 139 I CB 0.067 38.208 38.000 0.234 0.000 1.475 139 I HN 0.636 nan 8.210 nan 0.000 0.533 140 L N 9.373 130.618 121.223 0.036 0.000 2.408 140 L HA 0.592 4.932 4.340 -0.000 0.000 0.257 140 L C -0.448 176.427 176.870 0.009 0.000 1.053 140 L CA -0.202 54.655 54.840 0.027 0.000 0.922 140 L CB -0.301 41.778 42.059 0.033 0.000 1.261 140 L HN 0.773 nan 8.230 nan 0.000 0.458 141 R N 1.643 122.142 120.500 -0.001 0.000 3.387 141 R HA 0.369 4.709 4.340 -0.000 0.000 0.267 141 R C -1.028 175.268 176.300 -0.007 0.000 0.884 141 R CA -0.601 55.500 56.100 0.003 0.000 0.786 141 R CB -0.474 29.829 30.300 0.005 0.000 1.570 141 R HN 0.329 nan 8.270 nan 0.000 0.478 142 G N -0.245 108.551 108.800 -0.007 0.000 2.753 142 G HA2 0.749 4.709 3.960 -0.000 0.000 0.285 142 G HA3 0.749 4.709 3.960 -0.000 0.000 0.285 142 G C -2.549 172.343 174.900 -0.014 0.000 1.344 142 G CA -1.467 43.627 45.100 -0.011 0.000 1.050 142 G HN 0.476 nan 8.290 nan 0.000 0.532 143 P HA 0.236 nan 4.420 nan 0.000 0.278 143 P C 0.373 177.662 177.300 -0.019 0.000 1.238 143 P CA -0.547 62.541 63.100 -0.020 0.000 0.794 143 P CB 1.248 32.934 31.700 -0.023 0.000 0.955 144 R N 0.654 121.145 120.500 -0.015 0.000 3.246 144 R HA -0.253 4.087 4.340 -0.000 0.000 0.664 144 R C 0.806 177.088 176.300 -0.031 0.000 0.241 144 R CA 1.069 57.160 56.100 -0.016 0.000 2.037 144 R CB -2.257 28.037 30.300 -0.009 0.000 0.746 144 R HN 0.658 nan 8.270 nan 0.000 0.661 145 N N 0.925 119.600 118.700 -0.041 0.000 2.497 145 N HA 0.066 4.806 4.740 -0.000 0.000 0.268 145 N C -0.130 175.339 175.510 -0.068 0.000 1.171 145 N CA 0.939 53.948 53.050 -0.067 0.000 0.948 145 N CB 0.870 39.313 38.487 -0.073 0.000 1.069 145 N HN 0.412 nan 8.380 nan 0.000 0.460 146 S N 2.222 117.867 115.700 -0.092 0.000 6.696 146 S HA 0.103 4.573 4.470 -0.000 0.000 0.086 146 S C 0.516 175.046 174.600 -0.116 0.000 1.356 146 S CA -0.104 58.049 58.200 -0.078 0.000 1.184 146 S CB 0.273 63.445 63.200 -0.046 0.000 1.706 146 S HN 0.814 nan 8.310 nan 0.000 0.570 147 R N 0.745 121.183 120.500 -0.102 0.000 2.570 147 R HA 0.422 4.762 4.340 -0.000 0.000 0.203 147 R C -0.293 175.985 176.300 -0.036 0.000 0.968 147 R CA -0.041 55.984 56.100 -0.125 0.000 1.514 147 R CB 0.252 30.551 30.300 -0.002 0.000 1.719 147 R HN 0.220 nan 8.270 nan 0.000 0.503 148 E N 1.968 122.169 120.200 0.001 0.000 2.490 148 E HA 0.582 4.932 4.350 -0.000 0.000 0.232 148 E C -0.984 175.652 176.600 0.060 0.000 1.091 148 E CA 0.108 56.544 56.400 0.059 0.000 1.050 148 E CB 1.160 30.899 29.700 0.065 0.000 1.342 148 E HN 0.450 nan 8.360 nan 0.000 0.454 149 A N 1.381 124.225 122.820 0.039 0.000 1.973 149 A HA 0.072 4.392 4.320 -0.000 0.000 0.232 149 A C -0.293 177.158 177.584 -0.221 0.000 2.738 149 A CA 0.001 52.119 52.037 0.135 0.000 2.147 149 A CB -1.781 17.380 19.000 0.269 0.000 0.241 149 A HN 0.526 nan 8.150 nan 0.000 0.961 150 V N -1.126 118.472 119.914 -0.526 0.000 4.247 150 V HA 0.708 4.828 4.120 -0.000 0.000 0.284 150 V C 1.405 176.822 176.094 -1.128 0.000 1.349 150 V CA -0.126 61.786 62.300 -0.645 0.000 0.885 150 V CB 0.505 32.036 31.823 -0.486 0.000 1.296 150 V HN 1.043 nan 8.190 nan 0.000 0.458 151 R N -0.865 119.223 120.500 -0.687 0.000 2.514 151 R HA 0.111 4.451 4.340 -0.000 0.000 0.216 151 R C 0.037 176.234 176.300 -0.171 0.000 1.295 151 R CA 0.518 56.325 56.100 -0.488 0.000 1.246 151 R CB -1.389 28.786 30.300 -0.207 0.000 1.057 151 R HN 0.846 nan 8.270 nan 0.000 0.490 152 H N 0.698 119.588 119.070 -0.301 0.000 2.726 152 H HA 0.211 4.767 4.556 -0.000 0.000 0.244 152 H C -1.062 174.397 175.328 0.218 0.000 1.669 152 H CA -0.660 55.382 56.048 -0.011 0.000 1.293 152 H CB 0.063 29.827 29.762 0.003 0.000 1.640 152 H HN 0.066 nan 8.280 nan 0.000 0.553 153 F N -0.512 119.490 119.950 0.087 0.000 2.654 153 F HA 0.414 4.941 4.527 -0.000 0.000 0.308 153 F C 0.992 176.782 175.800 -0.017 0.000 1.108 153 F CA -0.617 57.394 58.000 0.019 0.000 0.957 153 F CB 1.873 40.860 39.000 -0.022 0.000 1.309 153 F HN 0.440 nan 8.300 nan 0.000 0.446 154 G N 0.587 109.449 108.800 0.103 0.000 2.213 154 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 154 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 154 G C 0.144 175.065 174.900 0.035 0.000 0.992 154 G CA 0.574 45.691 45.100 0.028 0.000 0.632 154 G HN 0.593 nan 8.290 nan 0.000 0.511 155 M N -2.130 117.506 119.600 0.060 0.000 1.411 155 M HA 0.355 4.835 4.480 -0.000 0.000 0.524 155 M C 0.489 176.821 176.300 0.053 0.000 2.222 155 M CA 1.541 56.870 55.300 0.048 0.000 0.533 155 M CB -0.351 32.278 32.600 0.048 0.000 3.988 155 M HN 1.066 nan 8.290 nan 0.000 0.651 156 G N 3.726 112.564 108.800 0.063 0.000 4.341 156 G HA2 0.566 4.526 3.960 -0.000 0.000 0.251 156 G HA3 0.566 4.526 3.960 -0.000 0.000 0.251 156 G C -2.295 172.626 174.900 0.037 0.000 1.036 156 G CA -0.382 44.740 45.100 0.037 0.000 0.708 156 G HN 0.350 nan 8.290 nan 0.000 0.510 157 P HA 0.196 nan 4.420 nan 0.000 0.280 157 P C -0.922 176.370 177.300 -0.013 0.000 1.278 157 P CA -0.158 63.006 63.100 0.106 0.000 0.787 157 P CB 1.030 32.815 31.700 0.141 0.000 1.163 158 H N -0.495 118.504 119.070 -0.118 0.000 2.596 158 H HA 0.226 4.782 4.556 -0.000 0.000 0.240 158 H C 0.091 175.427 175.328 0.014 0.000 1.406 158 H CA -0.432 55.618 56.048 0.004 0.000 1.504 158 H CB 0.554 30.361 29.762 0.074 0.000 1.688 158 H HN 0.205 nan 8.280 nan 0.000 0.546 159 K N 0.964 121.248 120.400 -0.194 0.000 3.029 159 K HA 0.279 4.599 4.320 -0.000 0.000 0.347 159 K C 1.604 178.116 176.600 -0.148 0.000 0.994 159 K CA 1.040 57.253 56.287 -0.122 0.000 1.278 159 K CB -0.329 32.117 32.500 -0.090 0.000 1.270 159 K HN 0.472 nan 8.250 nan 0.000 0.550 160 G N 0.038 108.781 108.800 -0.095 0.000 2.497 160 G HA2 0.012 3.972 3.960 -0.000 0.000 0.210 160 G HA3 0.012 3.972 3.960 -0.000 0.000 0.210 160 G C -0.103 174.763 174.900 -0.056 0.000 1.177 160 G CA 0.064 45.134 45.100 -0.050 0.000 0.822 160 G HN 0.277 nan 8.290 nan 0.000 0.550 161 K N 0.000 120.361 120.400 -0.065 0.000 2.780 161 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 161 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 161 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543