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 143l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEVA VNMAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA YK 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 0.000 175.728 176.300 -0.953 0.000 1.140 1 M CA 0.000 54.779 55.300 -0.869 0.000 0.988 1 M CB 0.000 31.772 32.600 -1.379 0.000 1.302 2 N N 1.819 120.054 118.700 -0.774 0.000 2.934 2 N HA 0.460 5.200 4.740 -0.000 0.000 0.253 2 N C -0.128 175.223 175.510 -0.266 0.000 1.466 2 N CA -0.635 52.171 53.050 -0.406 0.000 0.858 2 N CB 0.332 38.755 38.487 -0.106 0.000 1.459 2 N HN 0.645 nan 8.380 nan 0.000 0.532 3 I N -0.200 120.337 120.570 -0.056 0.000 2.194 3 I HA -0.092 4.077 4.170 -0.000 0.000 0.246 3 I C 1.186 177.163 176.117 -0.232 0.000 1.093 3 I CA 1.567 62.788 61.300 -0.131 0.000 1.355 3 I CB -0.523 37.367 38.000 -0.183 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.866 120.747 119.950 -0.115 0.000 2.113 4 F HA -0.156 4.371 4.527 0.000 0.000 0.297 4 F C 2.503 178.345 175.800 0.071 0.000 1.103 4 F CA 1.821 59.797 58.000 -0.039 0.000 1.248 4 F CB -0.744 38.207 39.000 -0.082 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.150 120.124 120.200 0.124 0.000 2.106 5 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 5 E C 2.189 178.753 176.600 -0.059 0.000 0.984 5 E CA 1.177 57.585 56.400 0.014 0.000 0.806 5 E CB -0.273 29.366 29.700 -0.103 0.000 0.750 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.728 120.222 119.600 -0.176 0.000 2.067 6 M HA -0.190 4.289 4.480 -0.000 0.000 0.260 6 M C 2.120 178.351 176.300 -0.115 0.000 1.069 6 M CA 1.584 56.707 55.300 -0.296 0.000 1.117 6 M CB -0.025 32.359 32.600 -0.359 0.000 1.334 6 M HN 0.142 nan 8.290 nan 0.000 0.407 7 L N -0.211 120.970 121.223 -0.071 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 7 L C 2.624 179.460 176.870 -0.057 0.000 1.094 7 L CA 1.030 55.825 54.840 -0.076 0.000 0.763 7 L CB -0.582 41.363 42.059 -0.190 0.000 0.908 7 L HN 0.349 nan 8.230 nan 0.000 0.437 8 R N 0.799 121.302 120.500 0.005 0.000 2.120 8 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 8 R C 1.966 178.249 176.300 -0.029 0.000 1.123 8 R CA 1.536 57.584 56.100 -0.086 0.000 0.975 8 R CB -0.450 29.854 30.300 0.007 0.000 0.866 8 R HN 0.285 nan 8.270 nan 0.000 0.446 9 I N 0.319 120.912 120.570 0.038 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 9 I C 1.340 177.517 176.117 0.100 0.000 1.104 9 I CA 1.409 62.761 61.300 0.088 0.000 1.397 9 I CB -0.243 37.867 38.000 0.184 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.394 120.877 120.400 0.138 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 10 D C 2.033 178.389 176.300 0.093 0.000 0.969 10 D CA 1.037 55.122 54.000 0.141 0.000 0.842 10 D CB 0.006 40.924 40.800 0.198 0.000 0.957 10 D HN 0.341 nan 8.370 nan 0.000 0.484 11 E N -0.133 120.096 120.200 0.050 0.000 2.340 11 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 11 E C 1.336 177.947 176.600 0.018 0.000 0.961 11 E CA 0.475 56.915 56.400 0.067 0.000 0.905 11 E CB 0.868 30.610 29.700 0.070 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.605 110.384 108.800 -0.035 0.000 2.782 12 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.228 12 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.228 12 G C -1.011 173.837 174.900 -0.086 0.000 1.372 12 G CA -0.151 44.912 45.100 -0.062 0.000 0.862 12 G HN 0.166 nan 8.290 nan 0.000 0.547 13 L N -0.038 121.132 121.223 -0.087 0.000 2.439 13 L HA 0.853 5.193 4.340 -0.000 0.000 0.270 13 L C -0.128 176.700 176.870 -0.070 0.000 0.972 13 L CA -0.685 54.115 54.840 -0.066 0.000 0.836 13 L CB 1.649 43.673 42.059 -0.058 0.000 1.255 13 L HN 0.770 nan 8.230 nan 0.000 0.404 14 R N 5.665 126.147 120.500 -0.031 0.000 2.502 14 R HA 0.466 4.806 4.340 -0.000 0.000 0.300 14 R C 0.040 176.390 176.300 0.083 0.000 0.984 14 R CA -0.678 55.402 56.100 -0.033 0.000 0.882 14 R CB 1.831 31.989 30.300 -0.237 0.000 1.180 14 R HN 0.724 nan 8.270 nan 0.000 0.444 15 L N 1.386 122.643 121.223 0.056 0.000 2.591 15 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 15 L C 0.535 177.459 176.870 0.091 0.000 1.133 15 L CA 0.633 55.514 54.840 0.069 0.000 0.880 15 L CB -0.163 41.919 42.059 0.039 0.000 1.033 15 L HN 0.339 nan 8.230 nan 0.000 0.450 16 K N 0.495 120.971 120.400 0.127 0.000 2.318 16 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 16 K C -0.237 176.501 176.600 0.230 0.000 0.942 16 K CA -0.673 55.695 56.287 0.136 0.000 0.808 16 K CB 1.804 34.368 32.500 0.105 0.000 1.189 16 K HN -0.152 nan 8.250 nan 0.000 0.428 17 I N 4.965 125.628 120.570 0.155 0.000 2.845 17 I HA -0.057 4.113 4.170 -0.000 0.000 0.296 17 I C -0.205 176.071 176.117 0.266 0.000 1.216 17 I CA 0.630 62.019 61.300 0.148 0.000 1.438 17 I CB -0.177 37.843 38.000 0.033 0.000 1.342 17 I HN 0.634 nan 8.210 nan 0.000 0.577 18 Y N 4.492 124.899 120.300 0.179 0.000 2.677 18 Y HA 0.605 5.154 4.550 -0.000 0.000 0.334 18 Y C -1.259 174.752 175.900 0.185 0.000 1.154 18 Y CA -1.604 56.596 58.100 0.167 0.000 1.070 18 Y CB 0.931 39.448 38.460 0.095 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.475 19 K N 2.299 122.799 120.400 0.167 0.000 2.183 19 K HA 0.223 4.543 4.320 -0.000 0.000 0.274 19 K C -0.909 175.723 176.600 0.053 0.000 1.009 19 K CA -0.805 55.454 56.287 -0.045 0.000 0.888 19 K CB 1.112 33.543 32.500 -0.115 0.000 1.078 19 K HN 0.837 nan 8.250 nan 0.000 0.459 20 D N 0.668 121.035 120.400 -0.056 0.000 2.414 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.259 20 D C 1.225 177.532 176.300 0.012 0.000 1.269 20 D CA -0.213 53.828 54.000 0.068 0.000 1.028 20 D CB 0.017 40.859 40.800 0.070 0.000 1.093 20 D HN 0.569 nan 8.370 nan 0.000 0.545 21 T N -2.943 111.634 114.554 0.039 0.000 2.897 21 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 21 T C 1.059 175.710 174.700 -0.082 0.000 1.084 21 T CA 1.154 63.253 62.100 -0.002 0.000 1.123 21 T CB -0.310 68.576 68.868 0.029 0.000 0.865 21 T HN 0.473 nan 8.240 nan 0.000 0.496 22 E N 0.614 120.714 120.200 -0.168 0.000 2.474 22 E HA 0.266 4.616 4.350 -0.000 0.000 0.195 22 E C 1.635 177.873 176.600 -0.602 0.000 1.039 22 E CA 0.491 56.673 56.400 -0.363 0.000 0.881 22 E CB 0.313 29.753 29.700 -0.432 0.000 0.970 22 E HN 0.738 nan 8.360 nan 0.000 0.486 23 G N 1.240 109.775 108.800 -0.442 0.000 2.176 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 23 G C -0.167 174.467 174.900 -0.444 0.000 0.986 23 G CA -0.117 44.743 45.100 -0.401 0.000 0.643 23 G HN 0.141 nan 8.290 nan 0.000 0.522 24 Y N -0.062 120.114 120.300 -0.206 0.000 2.304 24 Y HA 0.609 5.159 4.550 -0.000 0.000 0.327 24 Y C 0.785 176.515 175.900 -0.284 0.000 1.209 24 Y CA -1.677 56.274 58.100 -0.248 0.000 1.299 24 Y CB 0.290 38.673 38.460 -0.129 0.000 1.249 24 Y HN 0.140 nan 8.280 nan 0.000 0.519 25 Y N 1.412 121.755 120.300 0.072 0.000 2.569 25 Y HA 0.265 4.815 4.550 -0.000 0.000 0.332 25 Y C 0.574 176.387 175.900 -0.145 0.000 1.120 25 Y CA -0.090 57.974 58.100 -0.060 0.000 1.416 25 Y CB 0.113 38.561 38.460 -0.020 0.000 1.210 25 Y HN 0.547 nan 8.280 nan 0.000 0.528 26 T N 4.445 118.896 114.554 -0.171 0.000 2.841 26 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 26 T C -1.221 173.254 174.700 -0.373 0.000 1.166 26 T CA -0.723 61.176 62.100 -0.334 0.000 1.007 26 T CB 2.213 70.716 68.868 -0.607 0.000 1.253 26 T HN 0.500 nan 8.240 nan 0.000 0.511 27 I N -0.862 119.676 120.570 -0.053 0.000 3.149 27 I HA 0.552 4.722 4.170 -0.000 0.000 0.310 27 I C 0.551 176.849 176.117 0.301 0.000 1.343 27 I CA 0.390 61.806 61.300 0.195 0.000 0.955 27 I CB 1.513 39.603 38.000 0.149 0.000 1.309 27 I HN 0.929 nan 8.210 nan 0.000 0.478 28 G N 3.844 112.811 108.800 0.277 0.000 2.561 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.289 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.289 28 G C -0.081 174.918 174.900 0.165 0.000 1.169 28 G CA 0.448 45.657 45.100 0.182 0.000 0.980 28 G HN 0.765 nan 8.290 nan 0.000 0.550 29 I N 2.654 123.283 120.570 0.098 0.000 2.448 29 I HA 0.481 4.651 4.170 -0.000 0.000 0.284 29 I C 1.378 177.603 176.117 0.180 0.000 1.135 29 I CA 0.842 62.112 61.300 -0.050 0.000 1.207 29 I CB 0.282 37.934 38.000 -0.579 0.000 1.548 29 I HN 1.778 nan 8.210 nan 0.000 0.543 30 G N 2.699 111.676 108.800 0.295 0.000 2.153 30 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.252 30 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.252 30 G C 0.249 175.298 174.900 0.250 0.000 0.994 30 G CA 0.004 45.320 45.100 0.360 0.000 0.698 30 G HN 0.713 nan 8.290 nan 0.000 0.521 31 H N -0.126 119.035 119.070 0.152 0.000 3.089 31 H HA 0.488 5.043 4.556 -0.000 0.000 0.262 31 H C 0.798 176.124 175.328 -0.004 0.000 1.160 31 H CA -0.627 55.457 56.048 0.060 0.000 1.482 31 H CB 0.208 30.025 29.762 0.091 0.000 1.511 31 H HN 0.387 nan 8.280 nan 0.000 0.483 32 L N 5.661 126.624 121.223 -0.433 0.000 2.513 32 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 32 L C -0.078 176.592 176.870 -0.333 0.000 1.187 32 L CA 0.514 55.169 54.840 -0.309 0.000 0.895 32 L CB 0.241 42.152 42.059 -0.247 0.000 1.147 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 3.251 124.412 121.223 -0.103 0.000 2.200 33 L HA 0.248 4.588 4.340 -0.000 0.000 0.200 33 L C 0.876 177.728 176.870 -0.030 0.000 1.072 33 L CA 0.784 55.617 54.840 -0.011 0.000 0.787 33 L CB -0.056 42.044 42.059 0.068 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -2.150 112.394 114.554 -0.017 0.000 2.827 34 T HA 0.202 4.552 4.350 -0.000 0.000 0.328 34 T C -0.402 174.240 174.700 -0.096 0.000 1.598 34 T CA -0.618 61.456 62.100 -0.044 0.000 1.043 34 T CB 1.700 70.583 68.868 0.025 0.000 1.447 34 T HN -0.073 nan 8.240 nan 0.000 0.491 35 K N 0.880 121.151 120.400 -0.216 0.000 2.361 35 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 35 K C 0.906 177.480 176.600 -0.045 0.000 1.032 35 K CA 0.065 56.112 56.287 -0.400 0.000 1.048 35 K CB 0.332 32.448 32.500 -0.640 0.000 0.842 35 K HN 0.550 nan 8.250 nan 0.000 0.526 36 S N 1.306 117.022 115.700 0.026 0.000 2.576 36 S HA 0.126 4.595 4.470 -0.000 0.000 0.276 36 S C -1.835 172.878 174.600 0.189 0.000 1.339 36 S CA -1.252 57.002 58.200 0.090 0.000 1.039 36 S CB 0.726 63.967 63.200 0.069 0.000 0.902 36 S HN -0.071 nan 8.310 nan 0.000 0.516 37 P HA 0.105 nan 4.420 nan 0.000 0.242 37 P C 0.072 177.559 177.300 0.311 0.000 1.197 37 P CA 0.240 63.451 63.100 0.186 0.000 0.765 37 P CB -0.087 31.675 31.700 0.104 0.000 0.936 38 S N 0.500 116.350 115.700 0.249 0.000 2.452 38 S HA 0.194 4.664 4.470 -0.000 0.000 0.284 38 S C 1.041 175.645 174.600 0.007 0.000 1.171 38 S CA -0.695 57.592 58.200 0.146 0.000 1.064 38 S CB 0.129 63.365 63.200 0.060 0.000 0.967 38 S HN -0.126 nan 8.310 nan 0.000 0.484 39 L N 6.137 127.287 121.223 -0.122 0.000 2.191 39 L HA -0.007 4.332 4.340 -0.000 0.000 0.212 39 L C 1.773 178.474 176.870 -0.281 0.000 1.103 39 L CA 1.801 56.355 54.840 -0.477 0.000 0.769 39 L CB -0.637 41.239 42.059 -0.306 0.000 0.908 39 L HN 0.681 nan 8.230 nan 0.000 0.438 40 N N 0.071 118.692 118.700 -0.132 0.000 2.216 40 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 40 N C 1.831 177.296 175.510 -0.075 0.000 1.017 40 N CA 1.344 54.342 53.050 -0.087 0.000 0.861 40 N CB -0.264 38.197 38.487 -0.044 0.000 0.986 40 N HN 0.495 nan 8.380 nan 0.000 0.428 41 A N 1.293 124.080 122.820 -0.056 0.000 1.972 41 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 41 A C 2.387 179.942 177.584 -0.048 0.000 1.169 41 A CA 1.726 53.745 52.037 -0.030 0.000 0.635 41 A CB -0.566 18.437 19.000 0.005 0.000 0.810 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.135 122.616 122.820 -0.115 0.000 1.873 42 A HA -0.133 4.186 4.320 -0.000 0.000 0.215 42 A C 2.095 179.613 177.584 -0.110 0.000 1.186 42 A CA 1.832 53.783 52.037 -0.145 0.000 0.616 42 A CB -0.423 18.314 19.000 -0.439 0.000 0.823 42 A HN 0.497 nan 8.150 nan 0.000 0.442 43 K N -0.369 119.952 120.400 -0.132 0.000 2.097 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 43 K C 2.438 179.012 176.600 -0.044 0.000 1.049 43 K CA 1.313 57.551 56.287 -0.082 0.000 0.933 43 K CB -0.180 32.271 32.500 -0.082 0.000 0.717 43 K HN 0.444 nan 8.250 nan 0.000 0.442 44 S N 0.692 116.368 115.700 -0.040 0.000 2.348 44 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 44 S C 1.780 176.375 174.600 -0.010 0.000 1.033 44 S CA 1.169 59.356 58.200 -0.021 0.000 1.010 44 S CB -0.095 63.094 63.200 -0.019 0.000 0.891 44 S HN 0.203 nan 8.310 nan 0.000 0.442 45 E N 0.889 121.085 120.200 -0.006 0.000 2.077 45 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 45 E C 2.087 178.702 176.600 0.025 0.000 0.989 45 E CA 0.825 57.233 56.400 0.014 0.000 0.800 45 E CB -0.652 29.061 29.700 0.022 0.000 0.746 45 E HN 0.455 nan 8.360 nan 0.000 0.452 46 L N 1.963 123.195 121.223 0.015 0.000 2.017 46 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 46 L C 1.566 178.439 176.870 0.004 0.000 1.073 46 L CA 1.968 56.819 54.840 0.018 0.000 0.745 46 L CB -0.574 41.490 42.059 0.009 0.000 0.894 46 L HN -0.074 nan 8.230 nan 0.000 0.432 47 D N -0.341 120.057 120.400 -0.002 0.000 2.144 47 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 47 D C 2.110 178.408 176.300 -0.002 0.000 0.984 47 D CA 1.522 55.520 54.000 -0.004 0.000 0.834 47 D CB -0.101 40.695 40.800 -0.007 0.000 0.955 47 D HN 0.477 nan 8.370 nan 0.000 0.465 48 K N 0.816 121.217 120.400 0.001 0.000 2.097 48 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 48 K C 1.958 178.561 176.600 0.004 0.000 1.050 48 K CA 1.252 57.541 56.287 0.003 0.000 0.938 48 K CB 0.002 32.506 32.500 0.006 0.000 0.718 48 K HN 0.008 nan 8.250 nan 0.000 0.442 49 A N 1.013 123.837 122.820 0.006 0.000 1.968 49 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 49 A C 1.939 179.507 177.584 -0.028 0.000 1.169 49 A CA 0.958 52.990 52.037 -0.009 0.000 0.638 49 A CB -0.235 18.754 19.000 -0.019 0.000 0.812 49 A HN 0.317 nan 8.150 nan 0.000 0.446 50 I N -1.596 118.961 120.570 -0.022 0.000 3.035 50 I HA 0.118 4.288 4.170 -0.000 0.000 0.271 50 I C 1.758 177.869 176.117 -0.011 0.000 1.190 50 I CA 1.413 62.701 61.300 -0.020 0.000 1.472 50 I CB -1.319 36.672 38.000 -0.015 0.000 1.116 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.830 111.625 108.800 -0.007 0.000 2.132 51 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.228 51 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.228 51 G C 0.345 175.243 174.900 -0.003 0.000 1.000 51 G CA 0.411 45.509 45.100 -0.004 0.000 0.693 51 G HN 0.609 nan 8.290 nan 0.000 0.515 52 R N -2.012 118.486 120.500 -0.004 0.000 2.752 52 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 52 R C -1.337 174.961 176.300 -0.003 0.000 1.024 52 R CA -0.869 55.230 56.100 -0.003 0.000 0.866 52 R CB 0.053 30.352 30.300 -0.002 0.000 1.278 52 R HN 0.024 nan 8.270 nan 0.000 0.473 53 N N 0.511 119.209 118.700 -0.003 0.000 2.415 53 N HA 0.075 4.815 4.740 -0.000 0.000 0.250 53 N C 0.556 176.064 175.510 -0.003 0.000 1.127 53 N CA 0.263 53.311 53.050 -0.004 0.000 0.945 53 N CB 1.363 39.848 38.487 -0.004 0.000 1.196 53 N HN 0.656 nan 8.380 nan 0.000 0.499 54 T N -0.031 114.521 114.554 -0.004 0.000 3.044 54 T HA 0.054 4.403 4.350 -0.000 0.000 0.255 54 T C 0.888 175.588 174.700 -0.001 0.000 1.073 54 T CA 0.086 62.186 62.100 -0.001 0.000 1.125 54 T CB -0.070 68.799 68.868 0.001 0.000 0.908 54 T HN 0.508 nan 8.240 nan 0.000 0.480 55 N N 0.838 119.534 118.700 -0.006 0.000 2.776 55 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 55 N C 0.907 176.413 175.510 -0.007 0.000 1.111 55 N CA 1.464 54.510 53.050 -0.008 0.000 0.711 55 N CB -1.629 36.856 38.487 -0.003 0.000 1.065 55 N HN 1.213 nan 8.380 nan 0.000 0.556 56 G N -2.604 106.191 108.800 -0.009 0.000 2.148 56 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 56 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 56 G C -0.092 174.820 174.900 0.020 0.000 0.981 56 G CA 0.506 45.603 45.100 -0.005 0.000 0.670 56 G HN 0.990 nan 8.290 nan 0.000 0.528 57 V N 1.577 121.503 119.914 0.020 0.000 2.709 57 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 57 V C 0.438 176.547 176.094 0.026 0.000 1.062 57 V CA -0.433 61.885 62.300 0.029 0.000 0.901 57 V CB 1.932 33.769 31.823 0.023 0.000 1.003 57 V HN 0.720 nan 8.190 nan 0.000 0.425 58 I N 0.896 121.487 120.570 0.034 0.000 3.108 58 I HA 0.901 5.071 4.170 -0.000 0.000 0.312 58 I C 0.198 176.331 176.117 0.027 0.000 1.095 58 I CA -0.629 60.687 61.300 0.027 0.000 1.000 58 I CB 2.558 40.575 38.000 0.029 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -0.876 113.691 114.554 0.022 0.000 2.912 59 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 59 T C 0.753 175.468 174.700 0.025 0.000 0.989 59 T CA -0.454 61.658 62.100 0.020 0.000 0.995 59 T CB 1.904 70.780 68.868 0.015 0.000 1.077 59 T HN 0.882 nan 8.240 nan 0.000 0.531 60 K N 0.446 120.860 120.400 0.022 0.000 2.032 60 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 60 K C 1.669 178.290 176.600 0.035 0.000 1.048 60 K CA 2.170 58.473 56.287 0.026 0.000 0.927 60 K CB -0.605 31.906 32.500 0.018 0.000 0.712 60 K HN 0.703 nan 8.250 nan 0.000 0.441 61 D N 0.109 120.525 120.400 0.027 0.000 2.123 61 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 61 D C 1.635 177.957 176.300 0.037 0.000 0.992 61 D CA 1.400 55.417 54.000 0.029 0.000 0.833 61 D CB 0.072 40.882 40.800 0.017 0.000 0.954 61 D HN 0.356 nan 8.370 nan 0.000 0.455 62 E N -0.018 120.200 120.200 0.029 0.000 2.110 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 62 E C 2.096 178.720 176.600 0.039 0.000 0.988 62 E CA 0.889 57.304 56.400 0.025 0.000 0.804 62 E CB -0.073 29.635 29.700 0.014 0.000 0.745 62 E HN 0.252 nan 8.360 nan 0.000 0.458 63 A N 1.277 124.129 122.820 0.053 0.000 1.902 63 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 63 A C 1.912 179.581 177.584 0.142 0.000 1.181 63 A CA 1.568 53.652 52.037 0.079 0.000 0.623 63 A CB -0.389 18.650 19.000 0.066 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.816 119.469 120.200 0.142 0.000 2.152 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 64 E C 2.043 178.768 176.600 0.210 0.000 0.983 64 E CA 1.124 57.657 56.400 0.223 0.000 0.818 64 E CB -0.047 29.741 29.700 0.147 0.000 0.758 64 E HN 0.654 nan 8.360 nan 0.000 0.467 65 K N 0.828 121.301 120.400 0.121 0.000 2.057 65 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 65 K C 2.012 178.675 176.600 0.106 0.000 1.050 65 K CA 0.777 57.116 56.287 0.086 0.000 0.935 65 K CB 0.044 32.568 32.500 0.040 0.000 0.715 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.211 121.489 121.223 0.091 0.000 2.083 66 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 66 L C 2.357 179.386 176.870 0.264 0.000 1.083 66 L CA 0.777 55.647 54.840 0.050 0.000 0.752 66 L CB -0.472 41.510 42.059 -0.129 0.000 0.899 66 L HN 0.216 nan 8.230 nan 0.000 0.433 67 F N 1.547 121.596 119.950 0.165 0.000 2.075 67 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 67 F C 2.461 178.454 175.800 0.321 0.000 1.113 67 F CA 1.484 59.651 58.000 0.278 0.000 1.218 67 F CB -0.602 38.551 39.000 0.254 0.000 0.984 67 F HN 0.102 nan 8.300 nan 0.000 0.472 68 N N 0.590 119.425 118.700 0.225 0.000 2.061 68 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 68 N C 1.864 177.453 175.510 0.131 0.000 1.030 68 N CA 1.823 54.968 53.050 0.158 0.000 0.856 68 N CB -0.634 37.905 38.487 0.086 0.000 1.023 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.252 120.131 119.800 0.131 0.000 2.084 69 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 69 Q C 1.187 177.262 176.000 0.124 0.000 0.978 69 Q CA 1.162 57.028 55.803 0.104 0.000 0.844 69 Q CB -0.016 28.771 28.738 0.082 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.426 70 D N -0.170 120.353 120.400 0.206 0.000 2.144 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 70 D C 1.938 178.377 176.300 0.231 0.000 0.978 70 D CA 0.848 54.987 54.000 0.231 0.000 0.833 70 D CB -0.079 40.943 40.800 0.369 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 0.921 120.925 119.914 0.149 0.000 2.358 71 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 71 V C 2.099 178.181 176.094 -0.021 0.000 1.047 71 V CA 1.664 63.940 62.300 -0.041 0.000 1.035 71 V CB -0.431 31.041 31.823 -0.585 0.000 0.658 71 V HN 0.070 nan 8.190 nan 0.000 0.452 72 D N 0.416 120.827 120.400 0.018 0.000 2.116 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 72 D C 2.127 178.431 176.300 0.007 0.000 0.998 72 D CA 1.743 55.757 54.000 0.022 0.000 0.836 72 D CB -0.172 40.654 40.800 0.044 0.000 0.951 72 D HN 0.376 nan 8.370 nan 0.000 0.449 73 A N 0.260 123.093 122.820 0.021 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 73 A C 2.333 179.908 177.584 -0.015 0.000 1.175 73 A CA 2.205 54.244 52.037 0.003 0.000 0.628 73 A CB -0.976 18.030 19.000 0.009 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 A N -0.511 122.314 122.820 0.008 0.000 1.877 74 A HA -0.015 4.304 4.320 -0.000 0.000 0.216 74 A C 2.231 179.785 177.584 -0.050 0.000 1.186 74 A CA 1.812 53.851 52.037 0.003 0.000 0.620 74 A CB -1.028 18.030 19.000 0.096 0.000 0.822 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 V N -0.163 119.714 119.914 -0.061 0.000 2.332 75 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 75 V C 2.663 178.660 176.094 -0.161 0.000 1.055 75 V CA 2.375 64.597 62.300 -0.131 0.000 1.038 75 V CB -0.800 30.968 31.823 -0.093 0.000 0.651 75 V HN 0.522 nan 8.190 nan 0.000 0.450 76 R N -0.114 120.330 120.500 -0.094 0.000 2.092 76 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 76 R C 2.460 178.706 176.300 -0.090 0.000 1.119 76 R CA 1.345 57.395 56.100 -0.084 0.000 0.970 76 R CB -0.785 29.487 30.300 -0.046 0.000 0.864 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 0.952 109.704 108.800 -0.081 0.000 2.446 77 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 77 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 77 G C 1.406 176.249 174.900 -0.095 0.000 1.168 77 G CA 0.733 45.789 45.100 -0.074 0.000 0.771 77 G HN 0.185 nan 8.290 nan 0.000 0.551 78 I N 0.469 120.955 120.570 -0.140 0.000 2.163 78 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 78 I C 2.526 178.531 176.117 -0.186 0.000 1.085 78 I CA 0.886 62.078 61.300 -0.180 0.000 1.347 78 I CB -0.151 37.654 38.000 -0.324 0.000 1.044 78 I HN 0.114 nan 8.210 nan 0.000 0.408 79 L N -0.075 121.013 121.223 -0.224 0.000 2.456 79 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 79 L C 2.269 179.088 176.870 -0.084 0.000 1.148 79 L CA 0.885 55.627 54.840 -0.164 0.000 0.825 79 L CB -0.492 41.469 42.059 -0.162 0.000 0.937 79 L HN 0.176 nan 8.230 nan 0.000 0.450 80 R N -1.016 119.441 120.500 -0.072 0.000 2.282 80 R HA 0.098 4.438 4.340 -0.000 0.000 0.195 80 R C 0.608 176.888 176.300 -0.034 0.000 0.909 80 R CA -0.174 55.900 56.100 -0.044 0.000 1.039 80 R CB 0.025 30.301 30.300 -0.040 0.000 1.015 80 R HN 0.186 nan 8.270 nan 0.000 0.513 81 N N 1.285 119.961 118.700 -0.041 0.000 2.430 81 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 81 N C 0.550 176.052 175.510 -0.013 0.000 1.100 81 N CA 0.102 53.136 53.050 -0.027 0.000 0.961 81 N CB 1.649 40.118 38.487 -0.030 0.000 1.075 81 N HN 0.076 nan 8.380 nan 0.000 0.478 82 A N 4.648 127.465 122.820 -0.006 0.000 1.972 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 82 A C 1.746 179.336 177.584 0.011 0.000 1.169 82 A CA 1.485 53.524 52.037 0.003 0.000 0.635 82 A CB -0.043 18.959 19.000 0.002 0.000 0.810 82 A HN 0.765 nan 8.150 nan 0.000 0.446 83 K N -0.149 120.258 120.400 0.011 0.000 2.211 83 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 83 K C 1.526 178.143 176.600 0.029 0.000 1.052 83 K CA 0.763 57.062 56.287 0.020 0.000 0.973 83 K CB -0.259 32.254 32.500 0.021 0.000 0.766 83 K HN 0.417 nan 8.250 nan 0.000 0.466 84 L N 0.964 122.200 121.223 0.021 0.000 2.162 84 L HA 0.079 4.419 4.340 -0.000 0.000 0.205 84 L C 2.513 179.420 176.870 0.061 0.000 1.086 84 L CA 0.688 55.548 54.840 0.034 0.000 0.778 84 L CB -0.318 41.743 42.059 0.005 0.000 0.928 84 L HN 0.126 nan 8.230 nan 0.000 0.446 85 K N 0.846 121.266 120.400 0.034 0.000 2.034 85 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 85 K C -0.544 176.123 176.600 0.111 0.000 1.051 85 K CA 1.949 58.270 56.287 0.056 0.000 0.931 85 K CB -0.814 31.698 32.500 0.019 0.000 0.715 85 K HN 0.170 nan 8.250 nan 0.000 0.446 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.448 178.801 177.300 0.088 0.000 1.149 86 P CA 1.014 64.158 63.100 0.073 0.000 0.817 86 P CB -0.014 31.714 31.700 0.046 0.000 0.785 87 V N -0.938 119.036 119.914 0.099 0.000 2.307 87 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 87 V C 2.515 178.681 176.094 0.120 0.000 1.045 87 V CA 1.713 64.073 62.300 0.099 0.000 1.024 87 V CB -1.597 30.285 31.823 0.099 0.000 0.651 87 V HN -0.023 nan 8.190 nan 0.000 0.449 88 Y N 1.583 121.897 120.300 0.023 0.000 2.114 88 Y HA -0.303 4.246 4.550 -0.002 0.000 0.282 88 Y C 2.391 178.304 175.900 0.022 0.000 1.165 88 Y CA 2.238 60.348 58.100 0.018 0.000 1.148 88 Y CB -0.349 38.115 38.460 0.007 0.000 0.972 88 Y HN 0.305 nan 8.280 nan 0.000 0.504 89 D N -0.827 119.683 120.400 0.184 0.000 2.218 89 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 89 D C 2.349 178.653 176.300 0.007 0.000 0.976 89 D CA 1.558 55.613 54.000 0.091 0.000 0.853 89 D CB -0.424 40.443 40.800 0.113 0.000 0.939 89 D HN 0.504 nan 8.370 nan 0.000 0.481 90 S N -0.647 115.066 115.700 0.021 0.000 2.522 90 S HA 0.021 4.490 4.470 -0.000 0.000 0.227 90 S C 1.008 175.620 174.600 0.019 0.000 0.986 90 S CA -0.064 58.151 58.200 0.025 0.000 0.929 90 S CB -0.134 63.093 63.200 0.045 0.000 0.769 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 2.719 123.914 121.223 -0.047 0.000 2.416 91 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 91 L C 0.603 177.395 176.870 -0.129 0.000 1.093 91 L CA -1.024 53.780 54.840 -0.060 0.000 0.801 91 L CB 0.518 42.504 42.059 -0.122 0.000 1.191 91 L HN 0.323 nan 8.230 nan 0.000 0.459 92 D N 0.791 121.117 120.400 -0.124 0.000 2.398 92 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 92 D C 0.790 176.978 176.300 -0.187 0.000 1.227 92 D CA -0.108 53.808 54.000 -0.139 0.000 0.980 92 D CB 1.339 42.056 40.800 -0.138 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.522 123.258 122.820 -0.139 0.000 1.908 93 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 93 A C 2.381 179.881 177.584 -0.141 0.000 1.181 93 A CA 1.699 53.671 52.037 -0.108 0.000 0.627 93 A CB -0.925 18.063 19.000 -0.020 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.161 119.607 119.914 -0.244 0.000 2.307 94 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 94 V C 2.584 178.406 176.094 -0.454 0.000 1.045 94 V CA 2.119 64.124 62.300 -0.492 0.000 1.024 94 V CB -0.820 30.574 31.823 -0.715 0.000 0.651 94 V HN 0.515 nan 8.190 nan 0.000 0.449 95 R N -0.301 119.973 120.500 -0.378 0.000 2.120 95 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 95 R C 2.530 178.703 176.300 -0.213 0.000 1.123 95 R CA 1.213 57.123 56.100 -0.316 0.000 0.975 95 R CB -0.324 29.763 30.300 -0.355 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N 0.294 120.656 120.500 -0.231 0.000 2.081 96 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 96 R C 2.331 178.613 176.300 -0.031 0.000 1.131 96 R CA 1.480 57.449 56.100 -0.219 0.000 0.960 96 R CB -0.343 29.721 30.300 -0.392 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.436 97 A N 1.012 123.805 122.820 -0.045 0.000 1.933 97 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 97 A C 2.332 179.917 177.584 0.001 0.000 1.175 97 A CA 1.719 53.773 52.037 0.029 0.000 0.628 97 A CB -0.610 18.474 19.000 0.140 0.000 0.814 97 A HN 0.425 nan 8.150 nan 0.000 0.444 98 A N -0.637 122.145 122.820 -0.062 0.000 1.902 98 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 98 A C 2.118 179.706 177.584 0.008 0.000 1.181 98 A CA 1.701 53.730 52.037 -0.013 0.000 0.623 98 A CB -0.578 18.400 19.000 -0.036 0.000 0.818 98 A HN 0.582 nan 8.150 nan 0.000 0.443 99 L N -0.065 121.163 121.223 0.009 0.000 2.046 99 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 99 L C 2.240 179.132 176.870 0.037 0.000 1.077 99 L CA 1.620 56.473 54.840 0.023 0.000 0.747 99 L CB -0.351 41.770 42.059 0.103 0.000 0.896 99 L HN 0.450 nan 8.230 nan 0.000 0.432 100 I N -0.606 120.010 120.570 0.077 0.000 2.286 100 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 100 I C 2.355 178.510 176.117 0.063 0.000 1.115 100 I CA 1.224 62.560 61.300 0.061 0.000 1.392 100 I CB -0.622 37.408 38.000 0.050 0.000 1.065 100 I HN 0.422 nan 8.210 nan 0.000 0.418 101 N N 1.501 120.225 118.700 0.041 0.000 2.069 101 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 101 N C 1.967 177.544 175.510 0.113 0.000 1.031 101 N CA 1.869 54.961 53.050 0.069 0.000 0.852 101 N CB -0.127 38.413 38.487 0.088 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.046 119.554 119.600 0.001 0.000 2.080 102 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 102 M C 2.248 178.477 176.300 -0.118 0.000 1.068 102 M CA 1.209 56.407 55.300 -0.170 0.000 1.109 102 M CB -0.210 32.149 32.600 -0.401 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.297 119.587 119.914 -0.050 0.000 2.427 103 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 103 V C 2.078 178.200 176.094 0.046 0.000 1.051 103 V CA 1.738 64.022 62.300 -0.027 0.000 1.048 103 V CB -0.734 31.075 31.823 -0.024 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.634 120.563 119.950 -0.036 0.000 2.126 104 F HA -0.258 4.269 4.527 -0.001 0.000 0.299 104 F C 2.586 178.398 175.800 0.020 0.000 1.096 104 F CA 2.429 60.432 58.000 0.005 0.000 1.255 104 F CB -0.115 38.909 39.000 0.041 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.061 120.026 119.800 0.275 0.000 2.049 105 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 105 Q C 1.902 177.935 176.000 0.054 0.000 0.971 105 Q CA 1.903 57.824 55.803 0.197 0.000 0.833 105 Q CB -0.069 28.818 28.738 0.249 0.000 0.896 105 Q HN 0.616 nan 8.270 nan 0.000 0.434 106 M N -2.409 117.179 119.600 -0.020 0.000 2.306 106 M HA 0.413 4.893 4.480 -0.000 0.000 0.292 106 M C 0.330 176.600 176.300 -0.049 0.000 1.018 106 M CA 0.449 55.727 55.300 -0.036 0.000 1.007 106 M CB 1.427 33.984 32.600 -0.072 0.000 1.510 106 M HN 0.112 nan 8.290 nan 0.000 0.537 107 G N 1.776 110.535 108.800 -0.067 0.000 2.716 107 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 107 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 107 G C -0.229 174.637 174.900 -0.057 0.000 1.337 107 G CA -0.067 44.994 45.100 -0.065 0.000 0.829 107 G HN 0.554 nan 8.290 nan 0.000 0.599 108 E N -0.147 120.023 120.200 -0.050 0.000 2.110 108 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 108 E C 2.693 179.280 176.600 -0.022 0.000 0.988 108 E CA 1.807 58.183 56.400 -0.040 0.000 0.804 108 E CB -0.078 29.600 29.700 -0.037 0.000 0.745 108 E HN 0.604 nan 8.360 nan 0.000 0.458 109 T N -0.106 114.439 114.554 -0.015 0.000 2.737 109 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 109 T C 1.896 176.614 174.700 0.030 0.000 1.038 109 T CA 1.189 63.291 62.100 0.004 0.000 1.144 109 T CB -0.614 68.253 68.868 -0.001 0.000 0.866 109 T HN 0.369 nan 8.240 nan 0.000 0.434 110 G N 1.134 109.950 108.800 0.026 0.000 2.446 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 110 G C 1.687 176.657 174.900 0.115 0.000 1.168 110 G CA 1.035 46.178 45.100 0.071 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.551 111 V N 1.446 121.349 119.914 -0.018 0.000 2.548 111 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 111 V C 3.252 179.391 176.094 0.075 0.000 1.055 111 V CA 1.648 63.895 62.300 -0.089 0.000 1.065 111 V CB -0.648 31.059 31.823 -0.194 0.000 0.681 111 V HN 0.469 nan 8.190 nan 0.000 0.462 112 A N 0.752 123.608 122.820 0.060 0.000 2.070 112 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 112 A C 2.199 179.850 177.584 0.113 0.000 1.159 112 A CA 1.532 53.611 52.037 0.070 0.000 0.656 112 A CB -0.830 18.190 19.000 0.033 0.000 0.800 112 A HN 0.559 nan 8.150 nan 0.000 0.453 113 G N -2.281 106.616 108.800 0.161 0.000 2.956 113 G HA2 0.173 4.133 3.960 -0.000 0.000 0.207 113 G HA3 0.173 4.133 3.960 -0.000 0.000 0.207 113 G C 0.231 175.186 174.900 0.090 0.000 1.162 113 G CA 0.014 45.183 45.100 0.115 0.000 0.796 113 G HN 0.357 nan 8.290 nan 0.000 0.527 114 F N 1.306 121.247 119.950 -0.015 0.000 2.987 114 F HA 0.263 4.789 4.527 -0.001 0.000 0.302 114 F C 1.922 177.724 175.800 0.003 0.000 1.221 114 F CA -0.661 57.338 58.000 -0.003 0.000 1.307 114 F CB -0.011 38.977 39.000 -0.019 0.000 1.108 114 F HN -0.064 nan 8.300 nan 0.000 0.521 115 T N -0.368 114.248 114.554 0.104 0.000 2.624 115 T HA -0.260 4.089 4.350 -0.000 0.000 0.268 115 T C 2.017 176.751 174.700 0.057 0.000 1.041 115 T CA 1.972 64.112 62.100 0.066 0.000 1.159 115 T CB -0.077 68.807 68.868 0.027 0.000 0.863 115 T HN 0.328 nan 8.240 nan 0.000 0.434 116 N N 1.001 119.724 118.700 0.038 0.000 2.142 116 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 116 N C 2.189 177.729 175.510 0.051 0.000 1.023 116 N CA 1.103 54.170 53.050 0.027 0.000 0.852 116 N CB -0.536 37.953 38.487 0.004 0.000 0.998 116 N HN 0.307 nan 8.380 nan 0.000 0.424 117 S N 1.382 117.143 115.700 0.103 0.000 2.383 117 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 117 S C 2.194 176.859 174.600 0.110 0.000 1.026 117 S CA 0.555 58.836 58.200 0.135 0.000 0.981 117 S CB -0.220 63.131 63.200 0.251 0.000 0.818 117 S HN 0.229 nan 8.310 nan 0.000 0.472 118 L N 1.212 122.503 121.223 0.113 0.000 2.046 118 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 118 L C 2.718 179.615 176.870 0.045 0.000 1.077 118 L CA 1.305 56.195 54.840 0.084 0.000 0.747 118 L CB -0.502 41.607 42.059 0.082 0.000 0.896 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.507 121.026 120.500 0.031 0.000 2.092 119 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 119 R C 2.240 178.521 176.300 -0.031 0.000 1.119 119 R CA 1.455 57.557 56.100 0.002 0.000 0.970 119 R CB -0.148 30.153 30.300 0.002 0.000 0.864 119 R HN 0.296 nan 8.270 nan 0.000 0.440 120 M N -0.002 119.580 119.600 -0.030 0.000 2.254 120 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 120 M C 2.362 178.565 176.300 -0.161 0.000 1.066 120 M CA 1.485 56.733 55.300 -0.086 0.000 1.123 120 M CB -0.002 32.563 32.600 -0.059 0.000 1.388 120 M HN 0.301 nan 8.290 nan 0.000 0.425 121 A N -0.062 122.715 122.820 -0.071 0.000 1.930 121 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 121 A C 2.013 179.520 177.584 -0.128 0.000 1.175 121 A CA 1.399 53.400 52.037 -0.061 0.000 0.627 121 A CB -0.566 18.522 19.000 0.147 0.000 0.815 121 A HN 0.530 nan 8.150 nan 0.000 0.443 122 Q N -0.772 118.987 119.800 -0.067 0.000 2.167 122 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 122 Q C 1.976 177.899 176.000 -0.129 0.000 0.970 122 Q CA 1.450 57.219 55.803 -0.056 0.000 0.855 122 Q CB -0.125 28.600 28.738 -0.022 0.000 0.911 122 Q HN 0.781 nan 8.270 nan 0.000 0.438 123 Q N 0.280 119.972 119.800 -0.181 0.000 2.472 123 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 123 Q C -0.270 175.518 176.000 -0.353 0.000 0.958 123 Q CA 0.323 56.002 55.803 -0.206 0.000 0.932 123 Q CB 0.264 28.900 28.738 -0.170 0.000 1.007 123 Q HN 0.167 nan 8.270 nan 0.000 0.508 124 K N 0.037 120.051 120.400 -0.644 0.000 3.251 124 K HA -0.186 4.134 4.320 -0.000 0.000 0.282 124 K C -0.835 174.993 176.600 -1.286 0.000 1.201 124 K CA 0.439 55.967 56.287 -1.265 0.000 0.827 124 K CB -1.417 30.730 32.500 -0.588 0.000 1.286 124 K HN 0.253 nan 8.250 nan 0.000 0.503 125 R N 0.406 120.395 120.500 -0.852 0.000 3.657 125 R HA 0.092 4.432 4.340 -0.000 0.000 0.220 125 R C 0.636 176.715 176.300 -0.368 0.000 1.548 125 R CA -0.376 55.431 56.100 -0.488 0.000 1.465 125 R CB -0.284 29.863 30.300 -0.256 0.000 1.330 125 R HN 0.272 nan 8.270 nan 0.000 0.707 126 W N 0.791 122.091 121.300 -0.000 0.000 2.304 126 W HA -0.223 4.437 4.660 0.001 0.000 0.315 126 W C 1.140 177.664 176.519 0.007 0.000 1.233 126 W CA 0.802 58.148 57.345 0.001 0.000 1.261 126 W CB -0.166 29.290 29.460 -0.007 0.000 1.150 126 W HN 0.363 nan 8.180 nan 0.000 0.494 127 D N 0.029 120.536 120.400 0.177 0.000 2.144 127 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 127 D C 1.796 178.138 176.300 0.071 0.000 0.978 127 D CA 1.520 55.586 54.000 0.110 0.000 0.833 127 D CB -0.481 40.363 40.800 0.074 0.000 0.961 127 D HN 0.324 nan 8.370 nan 0.000 0.470 128 E N 0.093 120.316 120.200 0.038 0.000 2.106 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 128 E C 2.149 178.776 176.600 0.045 0.000 0.984 128 E CA 0.428 56.839 56.400 0.019 0.000 0.806 128 E CB 0.094 29.784 29.700 -0.016 0.000 0.750 128 E HN 0.078 nan 8.360 nan 0.000 0.458 129 V N 1.597 121.557 119.914 0.077 0.000 2.295 129 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 129 V C 2.355 178.537 176.094 0.145 0.000 1.049 129 V CA 1.967 64.343 62.300 0.127 0.000 1.024 129 V CB -0.671 31.274 31.823 0.204 0.000 0.648 129 V HN 0.353 nan 8.190 nan 0.000 0.447 130 A N -0.657 122.247 122.820 0.140 0.000 1.930 130 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 130 A C 2.386 179.998 177.584 0.047 0.000 1.175 130 A CA 1.854 53.959 52.037 0.114 0.000 0.627 130 A CB -0.554 18.508 19.000 0.104 0.000 0.815 130 A HN 0.325 nan 8.150 nan 0.000 0.443 131 V N 0.959 120.892 119.914 0.032 0.000 2.307 131 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 131 V C 2.513 178.597 176.094 -0.017 0.000 1.045 131 V CA 2.120 64.412 62.300 -0.013 0.000 1.024 131 V CB -0.817 31.002 31.823 -0.007 0.000 0.651 131 V HN 0.747 nan 8.190 nan 0.000 0.449 132 N N -0.096 118.620 118.700 0.028 0.000 2.120 132 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 132 N C 1.861 177.426 175.510 0.092 0.000 1.024 132 N CA 1.677 54.752 53.050 0.041 0.000 0.852 132 N CB -0.090 38.432 38.487 0.058 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 M N 0.209 119.914 119.600 0.177 0.000 2.374 133 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 133 M C 2.121 178.575 176.300 0.257 0.000 1.067 133 M CA 0.810 56.332 55.300 0.370 0.000 1.103 133 M CB -0.034 32.872 32.600 0.511 0.000 1.402 133 M HN 0.163 nan 8.290 nan 0.000 0.444 134 A N 0.493 123.272 122.820 -0.067 0.000 2.119 134 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 134 A C 1.080 178.475 177.584 -0.316 0.000 1.153 134 A CA 0.908 52.604 52.037 -0.568 0.000 0.692 134 A CB -0.358 18.133 19.000 -0.848 0.000 0.799 134 A HN 0.374 nan 8.150 nan 0.000 0.458 135 K N 1.713 122.058 120.400 -0.092 0.000 2.307 135 K HA 0.282 4.602 4.320 -0.000 0.000 0.240 135 K C -0.621 175.994 176.600 0.026 0.000 1.214 135 K CA 0.278 56.546 56.287 -0.032 0.000 1.149 135 K CB -0.069 32.409 32.500 -0.038 0.000 1.668 135 K HN 0.478 nan 8.250 nan 0.000 0.314 136 S N -1.075 114.695 115.700 0.116 0.000 2.552 136 S HA 0.247 4.717 4.470 -0.000 0.000 0.272 136 S C 0.495 175.240 174.600 0.242 0.000 1.150 136 S CA -1.188 57.108 58.200 0.161 0.000 0.849 136 S CB 1.730 65.112 63.200 0.304 0.000 1.113 136 S HN 0.501 nan 8.310 nan 0.000 0.458 137 R N 0.044 120.667 120.500 0.204 0.000 2.103 137 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 137 R C 1.885 178.356 176.300 0.284 0.000 1.142 137 R CA 2.336 58.556 56.100 0.201 0.000 0.960 137 R CB -0.553 29.848 30.300 0.168 0.000 0.858 137 R HN 0.793 nan 8.270 nan 0.000 0.439 138 W N 0.666 122.089 121.300 0.204 0.000 2.302 138 W HA -0.324 4.336 4.660 0.001 0.000 0.320 138 W C 1.906 178.552 176.519 0.211 0.000 1.241 138 W CA 2.023 59.504 57.345 0.227 0.000 1.264 138 W CB -1.052 28.620 29.460 0.353 0.000 1.154 138 W HN 0.231 nan 8.180 nan 0.000 0.483 139 Y N 1.487 121.776 120.300 -0.019 0.000 2.181 139 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 139 Y C 2.188 177.993 175.900 -0.159 0.000 1.146 139 Y CA 2.702 60.625 58.100 -0.295 0.000 1.164 139 Y CB -0.883 37.503 38.460 -0.123 0.000 0.982 139 Y HN 0.042 nan 8.280 nan 0.000 0.515 140 N N -0.615 118.141 118.700 0.093 0.000 2.188 140 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 140 N C 1.711 177.182 175.510 -0.066 0.000 1.018 140 N CA 1.336 54.394 53.050 0.013 0.000 0.858 140 N CB -0.085 38.453 38.487 0.086 0.000 0.989 140 N HN 0.342 nan 8.380 nan 0.000 0.426 141 Q N -0.260 119.523 119.800 -0.029 0.000 2.049 141 Q HA -0.000 4.339 4.340 -0.000 0.000 0.198 141 Q C 0.643 176.587 176.000 -0.092 0.000 0.971 141 Q CA 1.289 57.074 55.803 -0.030 0.000 0.833 141 Q CB -0.413 28.349 28.738 0.040 0.000 0.896 141 Q HN 0.454 nan 8.270 nan 0.000 0.434 142 T N -1.732 112.723 114.554 -0.165 0.000 3.401 142 T HA 0.315 4.665 4.350 -0.000 0.000 0.341 142 T C -2.342 172.123 174.700 -0.391 0.000 1.674 142 T CA -1.688 60.291 62.100 -0.201 0.000 1.600 142 T CB 1.306 70.120 68.868 -0.090 0.000 0.974 142 T HN -0.099 nan 8.240 nan 0.000 0.672 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.354 178.363 177.300 -0.486 0.000 1.153 143 P CA 1.057 63.742 63.100 -0.691 0.000 0.848 143 P CB 0.201 31.534 31.700 -0.612 0.000 0.787 144 N N -0.318 118.203 118.700 -0.300 0.000 2.120 144 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 144 N C 1.981 177.376 175.510 -0.192 0.000 1.024 144 N CA 0.912 53.834 53.050 -0.213 0.000 0.852 144 N CB -0.707 37.692 38.487 -0.145 0.000 1.003 144 N HN 0.147 nan 8.380 nan 0.000 0.424 145 R N 0.954 121.354 120.500 -0.167 0.000 2.073 145 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 145 R C 2.015 178.248 176.300 -0.112 0.000 1.134 145 R CA 1.385 57.440 56.100 -0.074 0.000 0.952 145 R CB -0.291 30.022 30.300 0.022 0.000 0.850 145 R HN 0.167 nan 8.270 nan 0.000 0.433 146 A N 1.716 124.304 122.820 -0.386 0.000 1.917 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 146 A C 2.030 179.465 177.584 -0.249 0.000 1.182 146 A CA 1.789 53.396 52.037 -0.716 0.000 0.633 146 A CB -0.405 17.776 19.000 -1.366 0.000 0.819 146 A HN 0.365 nan 8.150 nan 0.000 0.448 147 K N -0.670 119.623 120.400 -0.177 0.000 2.063 147 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 147 K C 2.264 178.854 176.600 -0.016 0.000 1.048 147 K CA 1.394 57.670 56.287 -0.019 0.000 0.928 147 K CB -0.247 32.227 32.500 -0.042 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.675 121.130 120.500 -0.075 0.000 2.081 148 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 148 R C 2.402 178.766 176.300 0.106 0.000 1.131 148 R CA 1.271 57.295 56.100 -0.127 0.000 0.960 148 R CB -0.493 29.571 30.300 -0.393 0.000 0.856 148 R HN 0.016 nan 8.270 nan 0.000 0.436 149 V N 1.376 121.421 119.914 0.219 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 149 V C 2.270 178.519 176.094 0.258 0.000 1.047 149 V CA 1.662 64.159 62.300 0.329 0.000 1.035 149 V CB -0.383 31.727 31.823 0.477 0.000 0.658 149 V HN 0.253 nan 8.190 nan 0.000 0.452 150 I N 0.040 120.761 120.570 0.251 0.000 2.226 150 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 150 I C 2.537 178.721 176.117 0.113 0.000 1.100 150 I CA 1.796 63.220 61.300 0.207 0.000 1.374 150 I CB -0.643 37.480 38.000 0.204 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.007 114.595 114.554 0.080 0.000 2.746 151 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 151 T C 1.913 176.609 174.700 -0.007 0.000 1.039 151 T CA 2.012 64.132 62.100 0.033 0.000 1.142 151 T CB -0.347 68.532 68.868 0.018 0.000 0.866 151 T HN 0.389 nan 8.240 nan 0.000 0.444 152 T N 2.394 116.960 114.554 0.020 0.000 2.708 152 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 152 T C 1.860 176.447 174.700 -0.188 0.000 1.037 152 T CA 0.806 62.859 62.100 -0.079 0.000 1.146 152 T CB -0.486 68.383 68.868 0.001 0.000 0.865 152 T HN 0.079 nan 8.240 nan 0.000 0.435 153 L N 1.115 122.278 121.223 -0.099 0.000 2.046 153 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 153 L C 2.516 179.260 176.870 -0.211 0.000 1.077 153 L CA 1.659 56.420 54.840 -0.132 0.000 0.747 153 L CB -0.650 41.434 42.059 0.042 0.000 0.896 153 L HN 0.089 nan 8.230 nan 0.000 0.432 154 R N -1.161 119.295 120.500 -0.073 0.000 2.062 154 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 154 R C 2.138 178.301 176.300 -0.230 0.000 1.136 154 R CA 2.074 58.158 56.100 -0.027 0.000 0.948 154 R CB -0.312 30.021 30.300 0.055 0.000 0.845 154 R HN 0.611 nan 8.270 nan 0.000 0.430 155 T N -3.916 110.504 114.554 -0.222 0.000 3.035 155 T HA 0.145 4.494 4.350 -0.000 0.000 0.259 155 T C 1.312 175.794 174.700 -0.364 0.000 1.078 155 T CA 0.749 62.703 62.100 -0.244 0.000 1.132 155 T CB 0.439 69.227 68.868 -0.134 0.000 0.900 155 T HN 0.453 nan 8.240 nan 0.000 0.480 156 G N 1.493 110.027 108.800 -0.442 0.000 2.143 156 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 156 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 156 G C 0.249 174.907 174.900 -0.405 0.000 0.991 156 G CA 0.823 45.641 45.100 -0.470 0.000 0.689 156 G HN 1.278 nan 8.290 nan 0.000 0.522 157 T N -4.692 109.647 114.554 -0.357 0.000 2.858 157 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 157 T C 0.332 174.828 174.700 -0.340 0.000 1.052 157 T CA -0.406 61.508 62.100 -0.310 0.000 1.009 157 T CB 1.352 70.152 68.868 -0.114 0.000 1.241 157 T HN 0.307 nan 8.240 nan 0.000 0.542 158 W N 0.182 121.500 121.300 0.029 0.000 3.239 158 W HA 0.256 4.916 4.660 0.000 0.000 0.368 158 W C 0.892 177.490 176.519 0.130 0.000 1.154 158 W CA -0.518 56.883 57.345 0.094 0.000 1.860 158 W CB 0.066 29.559 29.460 0.056 0.000 1.094 158 W HN 0.720 nan 8.180 nan 0.000 0.643 159 D N 1.071 121.604 120.400 0.222 0.000 2.191 159 D HA -0.260 4.380 4.640 -0.000 0.000 0.195 159 D C 2.196 178.575 176.300 0.131 0.000 1.003 159 D CA 1.943 56.034 54.000 0.151 0.000 0.867 159 D CB -0.688 40.153 40.800 0.069 0.000 0.926 159 D HN 0.193 nan 8.370 nan 0.000 0.450 160 A N -0.771 122.121 122.820 0.119 0.000 2.172 160 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 160 A C 1.210 178.697 177.584 -0.162 0.000 1.154 160 A CA 0.744 52.749 52.037 -0.053 0.000 0.701 160 A CB -0.503 18.413 19.000 -0.139 0.000 0.789 160 A HN 0.298 nan 8.150 nan 0.000 0.465 161 Y N -0.179 120.204 120.300 0.138 0.000 2.467 161 Y HA 0.223 4.773 4.550 -0.000 0.000 0.250 161 Y C 0.796 176.744 175.900 0.079 0.000 1.155 161 Y CA -0.125 58.049 58.100 0.122 0.000 1.249 161 Y CB 0.388 38.957 38.460 0.182 0.000 1.146 161 Y HN 0.183 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.513 120.400 0.188 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.356 56.287 0.115 0.000 0.838 162 K CB 0.000 32.568 32.500 0.114 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543