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 1l70_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA AALAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.819 176.300 -0.802 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.834 0.000 0.988 1 M CB 0.000 31.668 32.600 -1.553 0.000 1.302 2 N N 3.334 121.700 118.700 -0.557 0.000 2.509 2 N HA 0.542 5.281 4.740 -0.001 0.000 0.280 2 N C 0.111 175.493 175.510 -0.214 0.000 1.306 2 N CA -0.944 51.964 53.050 -0.236 0.000 0.782 2 N CB 0.553 39.023 38.487 -0.028 0.000 1.493 2 N HN 0.570 nan 8.380 nan 0.000 0.498 3 I N -0.190 120.344 120.570 -0.060 0.000 2.185 3 I HA -0.142 4.027 4.170 -0.001 0.000 0.246 3 I C 1.205 177.138 176.117 -0.305 0.000 1.088 3 I CA 1.357 62.548 61.300 -0.181 0.000 1.347 3 I CB -0.794 37.044 38.000 -0.269 0.000 1.041 3 I HN 0.632 nan 8.210 nan 0.000 0.415 4 F N 0.691 120.537 119.950 -0.173 0.000 2.186 4 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 4 F C 2.477 178.288 175.800 0.018 0.000 1.090 4 F CA 1.552 59.460 58.000 -0.154 0.000 1.307 4 F CB -0.672 38.200 39.000 -0.213 0.000 1.019 4 F HN 0.148 nan 8.300 nan 0.000 0.489 5 E N -0.256 119.993 120.200 0.083 0.000 2.152 5 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 5 E C 2.200 178.749 176.600 -0.084 0.000 0.983 5 E CA 0.849 57.244 56.400 -0.008 0.000 0.818 5 E CB -0.212 29.409 29.700 -0.133 0.000 0.758 5 E HN 0.393 nan 8.360 nan 0.000 0.467 6 M N 0.503 119.970 119.600 -0.221 0.000 2.117 6 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 6 M C 1.796 178.030 176.300 -0.109 0.000 1.065 6 M CA 1.545 56.645 55.300 -0.332 0.000 1.114 6 M CB 0.093 32.423 32.600 -0.451 0.000 1.361 6 M HN 0.140 nan 8.290 nan 0.000 0.408 7 L N -0.341 120.846 121.223 -0.060 0.000 2.179 7 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 7 L C 2.592 179.454 176.870 -0.014 0.000 1.096 7 L CA 0.550 55.360 54.840 -0.051 0.000 0.779 7 L CB -0.557 41.372 42.059 -0.215 0.000 0.922 7 L HN 0.278 nan 8.230 nan 0.000 0.443 8 R N 1.004 121.543 120.500 0.065 0.000 2.120 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 8 R C 1.947 178.249 176.300 0.003 0.000 1.123 8 R CA 1.660 57.748 56.100 -0.020 0.000 0.975 8 R CB -0.623 29.730 30.300 0.087 0.000 0.866 8 R HN 0.284 nan 8.270 nan 0.000 0.446 9 I N 0.283 120.884 120.570 0.051 0.000 2.202 9 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 9 I C 1.539 177.713 176.117 0.094 0.000 1.091 9 I CA 1.628 62.982 61.300 0.090 0.000 1.368 9 I CB -0.312 37.800 38.000 0.186 0.000 1.058 9 I HN 0.162 nan 8.210 nan 0.000 0.410 10 D N 0.424 120.904 120.400 0.133 0.000 2.144 10 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 10 D C 1.993 178.345 176.300 0.088 0.000 0.984 10 D CA 1.162 55.240 54.000 0.130 0.000 0.834 10 D CB -0.015 40.895 40.800 0.183 0.000 0.955 10 D HN 0.368 nan 8.370 nan 0.000 0.465 11 E N -0.396 119.838 120.200 0.056 0.000 2.447 11 E HA 0.261 4.611 4.350 -0.001 0.000 0.204 11 E C 1.291 177.909 176.600 0.030 0.000 0.977 11 E CA 0.400 56.846 56.400 0.077 0.000 0.950 11 E CB 1.064 30.823 29.700 0.098 0.000 0.975 11 E HN 0.169 nan 8.360 nan 0.000 0.496 12 G N 1.923 110.711 108.800 -0.020 0.000 2.796 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G C -0.924 173.939 174.900 -0.062 0.000 1.381 12 G CA -0.128 44.944 45.100 -0.048 0.000 0.867 12 G HN 0.164 nan 8.290 nan 0.000 0.552 13 L N 0.186 121.373 121.223 -0.061 0.000 2.406 13 L HA 0.871 5.210 4.340 -0.001 0.000 0.272 13 L C -0.062 176.791 176.870 -0.029 0.000 0.980 13 L CA -0.784 54.033 54.840 -0.038 0.000 0.831 13 L CB 1.551 43.589 42.059 -0.035 0.000 1.253 13 L HN 0.804 nan 8.230 nan 0.000 0.406 14 R N 5.705 126.223 120.500 0.030 0.000 2.574 14 R HA 0.488 4.827 4.340 -0.001 0.000 0.288 14 R C -0.154 176.217 176.300 0.118 0.000 1.004 14 R CA -0.732 55.391 56.100 0.038 0.000 0.895 14 R CB 1.859 32.123 30.300 -0.061 0.000 1.191 14 R HN 0.697 nan 8.270 nan 0.000 0.444 15 L N 1.108 122.380 121.223 0.082 0.000 2.607 15 L HA 0.235 4.574 4.340 -0.001 0.000 0.228 15 L C 0.406 177.333 176.870 0.095 0.000 1.123 15 L CA 0.312 55.200 54.840 0.081 0.000 0.890 15 L CB -0.149 41.939 42.059 0.049 0.000 1.103 15 L HN 0.397 nan 8.230 nan 0.000 0.468 16 K N 0.772 121.249 120.400 0.128 0.000 2.375 16 K HA 0.458 4.777 4.320 -0.001 0.000 0.249 16 K C -0.175 176.552 176.600 0.212 0.000 0.942 16 K CA -0.638 55.727 56.287 0.131 0.000 0.806 16 K CB 1.710 34.268 32.500 0.097 0.000 1.227 16 K HN -0.128 nan 8.250 nan 0.000 0.430 17 I N 4.524 125.196 120.570 0.170 0.000 2.993 17 I HA -0.053 4.116 4.170 -0.001 0.000 0.301 17 I C -0.050 176.245 176.117 0.298 0.000 1.229 17 I CA 0.722 62.133 61.300 0.184 0.000 1.435 17 I CB -0.299 37.779 38.000 0.129 0.000 1.328 17 I HN 0.740 nan 8.210 nan 0.000 0.584 18 Y N 3.114 123.517 120.300 0.173 0.000 2.725 18 Y HA 0.565 5.114 4.550 -0.002 0.000 0.333 18 Y C -1.517 174.421 175.900 0.064 0.000 1.242 18 Y CA -1.552 56.615 58.100 0.113 0.000 1.059 18 Y CB 0.960 39.457 38.460 0.061 0.000 1.306 18 Y HN 0.289 nan 8.280 nan 0.000 0.454 19 K N 2.232 122.755 120.400 0.206 0.000 2.159 19 K HA 0.254 4.573 4.320 -0.001 0.000 0.266 19 K C -0.935 175.754 176.600 0.148 0.000 0.975 19 K CA -0.832 55.429 56.287 -0.043 0.000 0.865 19 K CB 1.356 33.754 32.500 -0.169 0.000 1.087 19 K HN 0.827 nan 8.250 nan 0.000 0.446 20 D N 0.540 120.930 120.400 -0.016 0.000 2.380 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.254 20 D C 1.153 177.457 176.300 0.006 0.000 1.288 20 D CA -0.145 53.905 54.000 0.084 0.000 1.008 20 D CB 0.212 41.044 40.800 0.053 0.000 1.099 20 D HN 0.563 nan 8.370 nan 0.000 0.537 21 T N -3.111 111.452 114.554 0.016 0.000 3.007 21 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 21 T C 0.878 175.513 174.700 -0.108 0.000 1.107 21 T CA 0.813 62.898 62.100 -0.026 0.000 1.118 21 T CB -0.218 68.655 68.868 0.007 0.000 0.889 21 T HN 0.433 nan 8.240 nan 0.000 0.506 22 E N 0.432 120.501 120.200 -0.219 0.000 2.501 22 E HA 0.288 4.637 4.350 -0.001 0.000 0.201 22 E C 1.474 177.656 176.600 -0.698 0.000 1.016 22 E CA 0.407 56.554 56.400 -0.423 0.000 0.920 22 E CB 0.467 29.849 29.700 -0.531 0.000 1.023 22 E HN 0.678 nan 8.360 nan 0.000 0.474 23 G N 1.379 109.895 108.800 -0.473 0.000 2.159 23 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.256 23 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.256 23 G C -0.031 174.624 174.900 -0.409 0.000 0.977 23 G CA 0.223 45.084 45.100 -0.398 0.000 0.652 23 G HN 0.299 nan 8.290 nan 0.000 0.531 24 Y N -0.726 119.472 120.300 -0.171 0.000 2.320 24 Y HA 0.590 5.139 4.550 -0.002 0.000 0.324 24 Y C 0.907 176.655 175.900 -0.253 0.000 1.190 24 Y CA -1.490 56.492 58.100 -0.196 0.000 1.215 24 Y CB 0.701 39.114 38.460 -0.078 0.000 1.221 24 Y HN 0.130 nan 8.280 nan 0.000 0.486 25 Y N 1.819 122.169 120.300 0.083 0.000 2.650 25 Y HA 0.091 4.640 4.550 -0.002 0.000 0.331 25 Y C 0.557 176.361 175.900 -0.160 0.000 1.165 25 Y CA 0.450 58.517 58.100 -0.054 0.000 1.473 25 Y CB 0.202 38.650 38.460 -0.020 0.000 1.224 25 Y HN 0.583 nan 8.280 nan 0.000 0.533 26 T N 4.807 119.209 114.554 -0.254 0.000 2.907 26 T HA 0.709 5.058 4.350 -0.001 0.000 0.290 26 T C -1.120 173.305 174.700 -0.458 0.000 1.066 26 T CA -0.770 61.066 62.100 -0.441 0.000 1.012 26 T CB 1.981 70.434 68.868 -0.692 0.000 1.184 26 T HN 0.507 nan 8.240 nan 0.000 0.522 27 I N -0.509 119.955 120.570 -0.176 0.000 3.004 27 I HA 0.523 4.693 4.170 -0.001 0.000 0.305 27 I C 0.738 176.984 176.117 0.215 0.000 1.312 27 I CA 0.141 61.489 61.300 0.080 0.000 0.992 27 I CB 1.562 39.627 38.000 0.108 0.000 1.282 27 I HN 0.859 nan 8.210 nan 0.000 0.449 28 G N 5.428 114.374 108.800 0.242 0.000 2.634 28 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.318 28 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.318 28 G C 0.015 175.009 174.900 0.157 0.000 1.207 28 G CA 0.706 45.908 45.100 0.171 0.000 0.987 28 G HN 0.681 nan 8.290 nan 0.000 0.547 29 I N 2.526 123.139 120.570 0.071 0.000 2.325 29 I HA 0.514 4.684 4.170 -0.001 0.000 0.285 29 I C 1.348 177.573 176.117 0.179 0.000 1.128 29 I CA 0.838 62.091 61.300 -0.079 0.000 1.261 29 I CB 0.441 38.025 38.000 -0.693 0.000 1.529 29 I HN 1.693 nan 8.210 nan 0.000 0.557 30 G N 2.314 111.270 108.800 0.261 0.000 2.249 30 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.273 30 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.273 30 G C 0.195 175.179 174.900 0.140 0.000 1.036 30 G CA 0.073 45.346 45.100 0.289 0.000 0.824 30 G HN 0.734 nan 8.290 nan 0.000 0.504 31 H N -0.399 118.714 119.070 0.071 0.000 3.067 31 H HA 0.488 5.043 4.556 -0.002 0.000 0.265 31 H C 0.737 176.037 175.328 -0.047 0.000 1.234 31 H CA -0.808 55.239 56.048 -0.003 0.000 1.452 31 H CB 0.238 30.028 29.762 0.047 0.000 1.527 31 H HN 0.375 nan 8.280 nan 0.000 0.486 32 L N 5.849 126.786 121.223 -0.477 0.000 2.534 32 L HA 0.040 4.379 4.340 -0.001 0.000 0.271 32 L C -0.102 176.581 176.870 -0.312 0.000 1.178 32 L CA 0.480 55.136 54.840 -0.307 0.000 0.907 32 L CB 0.139 42.059 42.059 -0.231 0.000 1.164 32 L HN 0.825 nan 8.230 nan 0.000 0.482 33 L N 3.134 124.289 121.223 -0.113 0.000 2.121 33 L HA 0.199 4.538 4.340 -0.001 0.000 0.200 33 L C 0.997 177.845 176.870 -0.037 0.000 1.077 33 L CA 0.824 55.646 54.840 -0.029 0.000 0.766 33 L CB -0.220 41.860 42.059 0.035 0.000 0.931 33 L HN 0.751 nan 8.230 nan 0.000 0.452 34 T N -2.030 112.524 114.554 -0.001 0.000 2.868 34 T HA 0.272 4.621 4.350 -0.001 0.000 0.306 34 T C 0.010 174.679 174.700 -0.052 0.000 1.224 34 T CA -0.622 61.465 62.100 -0.020 0.000 1.012 34 T CB 2.037 70.910 68.868 0.008 0.000 1.221 34 T HN -0.031 nan 8.240 nan 0.000 0.499 35 K N 0.813 121.102 120.400 -0.184 0.000 2.284 35 K HA 0.190 4.509 4.320 -0.001 0.000 0.198 35 K C 1.026 177.600 176.600 -0.043 0.000 1.048 35 K CA 0.088 56.125 56.287 -0.416 0.000 0.987 35 K CB 0.181 32.291 32.500 -0.650 0.000 0.800 35 K HN 0.583 nan 8.250 nan 0.000 0.486 36 S N 1.858 117.570 115.700 0.019 0.000 2.558 36 S HA 0.014 4.483 4.470 -0.001 0.000 0.291 36 S C -1.774 172.955 174.600 0.214 0.000 1.306 36 S CA -1.072 57.180 58.200 0.087 0.000 1.056 36 S CB 0.600 63.827 63.200 0.045 0.000 0.836 36 S HN -0.072 nan 8.310 nan 0.000 0.504 37 P HA 0.032 nan 4.420 nan 0.000 0.226 37 P C 0.310 177.779 177.300 0.281 0.000 1.153 37 P CA 0.520 63.760 63.100 0.232 0.000 0.777 37 P CB -0.069 31.711 31.700 0.133 0.000 0.794 38 S N 0.176 115.961 115.700 0.143 0.000 2.430 38 S HA 0.110 4.579 4.470 -0.001 0.000 0.282 38 S C 1.114 175.593 174.600 -0.202 0.000 1.186 38 S CA -0.593 57.617 58.200 0.017 0.000 1.060 38 S CB -0.296 62.897 63.200 -0.011 0.000 0.966 38 S HN -0.113 nan 8.310 nan 0.000 0.501 39 L N 5.948 127.033 121.223 -0.230 0.000 2.353 39 L HA 0.021 4.360 4.340 -0.001 0.000 0.220 39 L C 1.748 178.426 176.870 -0.321 0.000 1.133 39 L CA 1.620 56.166 54.840 -0.490 0.000 0.798 39 L CB -0.320 41.616 42.059 -0.205 0.000 0.922 39 L HN 0.610 nan 8.230 nan 0.000 0.445 40 N N -0.555 118.036 118.700 -0.181 0.000 2.336 40 N HA 0.064 4.804 4.740 -0.001 0.000 0.177 40 N C 1.805 177.242 175.510 -0.121 0.000 1.018 40 N CA 1.083 54.061 53.050 -0.121 0.000 0.878 40 N CB -0.024 38.424 38.487 -0.065 0.000 0.997 40 N HN 0.432 nan 8.380 nan 0.000 0.433 41 A N 0.833 123.581 122.820 -0.120 0.000 2.019 41 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 41 A C 2.233 179.747 177.584 -0.117 0.000 1.164 41 A CA 1.708 53.691 52.037 -0.090 0.000 0.644 41 A CB -0.450 18.518 19.000 -0.054 0.000 0.805 41 A HN 0.295 nan 8.150 nan 0.000 0.449 42 A N -0.129 122.559 122.820 -0.220 0.000 1.929 42 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 42 A C 2.031 179.528 177.584 -0.144 0.000 1.176 42 A CA 1.578 53.479 52.037 -0.226 0.000 0.628 42 A CB -0.291 18.422 19.000 -0.478 0.000 0.816 42 A HN 0.498 nan 8.150 nan 0.000 0.444 43 K N 0.010 120.325 120.400 -0.142 0.000 2.211 43 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 43 K C 2.284 178.855 176.600 -0.048 0.000 1.050 43 K CA 1.222 57.462 56.287 -0.079 0.000 0.945 43 K CB -0.085 32.374 32.500 -0.069 0.000 0.732 43 K HN 0.501 nan 8.250 nan 0.000 0.451 44 S N 0.789 116.459 115.700 -0.051 0.000 2.377 44 S HA -0.085 4.384 4.470 -0.001 0.000 0.223 44 S C 1.793 176.381 174.600 -0.021 0.000 1.030 44 S CA 0.721 58.902 58.200 -0.032 0.000 0.970 44 S CB -0.015 63.165 63.200 -0.035 0.000 0.830 44 S HN 0.128 nan 8.310 nan 0.000 0.473 45 E N 1.181 121.366 120.200 -0.024 0.000 2.051 45 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 45 E C 2.081 178.689 176.600 0.013 0.000 0.991 45 E CA 1.011 57.409 56.400 -0.004 0.000 0.799 45 E CB -0.737 28.959 29.700 -0.006 0.000 0.748 45 E HN 0.491 nan 8.360 nan 0.000 0.449 46 L N 1.952 123.179 121.223 0.006 0.000 2.012 46 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 46 L C 1.575 178.448 176.870 0.005 0.000 1.073 46 L CA 1.966 56.815 54.840 0.015 0.000 0.748 46 L CB -0.504 41.560 42.059 0.008 0.000 0.891 46 L HN -0.039 nan 8.230 nan 0.000 0.431 47 D N -0.701 119.697 120.400 -0.003 0.000 2.178 47 D HA -0.195 4.444 4.640 -0.001 0.000 0.202 47 D C 2.091 178.389 176.300 -0.003 0.000 0.974 47 D CA 1.121 55.118 54.000 -0.004 0.000 0.841 47 D CB -0.005 40.791 40.800 -0.007 0.000 0.953 47 D HN 0.434 nan 8.370 nan 0.000 0.478 48 K N 0.992 121.391 120.400 -0.001 0.000 2.026 48 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 48 K C 2.021 178.623 176.600 0.003 0.000 1.048 48 K CA 1.374 57.662 56.287 0.001 0.000 0.929 48 K CB -0.027 32.476 32.500 0.004 0.000 0.713 48 K HN -0.008 nan 8.250 nan 0.000 0.439 49 A N 0.905 123.730 122.820 0.007 0.000 1.930 49 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 49 A C 1.936 179.506 177.584 -0.023 0.000 1.175 49 A CA 1.173 53.208 52.037 -0.003 0.000 0.627 49 A CB -0.292 18.712 19.000 0.007 0.000 0.815 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.599 118.960 120.570 -0.017 0.000 3.035 50 I HA 0.125 4.294 4.170 -0.001 0.000 0.271 50 I C 1.793 177.905 176.117 -0.009 0.000 1.190 50 I CA 1.253 62.543 61.300 -0.017 0.000 1.472 50 I CB -1.305 36.688 38.000 -0.011 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.716 111.512 108.800 -0.006 0.000 2.137 51 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 51 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 51 G C 0.386 175.284 174.900 -0.003 0.000 1.002 51 G CA 0.485 45.583 45.100 -0.004 0.000 0.702 51 G HN 0.597 nan 8.290 nan 0.000 0.515 52 R N -1.825 118.673 120.500 -0.003 0.000 2.734 52 R HA 0.574 4.913 4.340 -0.001 0.000 0.271 52 R C -1.152 175.146 176.300 -0.002 0.000 1.021 52 R CA -1.002 55.097 56.100 -0.002 0.000 0.893 52 R CB 0.388 30.688 30.300 -0.000 0.000 1.244 52 R HN -0.004 nan 8.270 nan 0.000 0.464 53 N N 0.316 119.015 118.700 -0.002 0.000 2.411 53 N HA 0.210 4.950 4.740 -0.001 0.000 0.259 53 N C -0.346 175.164 175.510 0.000 0.000 1.103 53 N CA -0.257 52.792 53.050 -0.002 0.000 0.954 53 N CB 0.992 39.478 38.487 -0.002 0.000 1.085 53 N HN 0.539 nan 8.380 nan 0.000 0.485 54 C N 1.252 120.552 119.300 0.000 0.000 2.535 54 C HA 0.284 4.743 4.460 -0.001 0.000 0.310 54 C C 0.752 175.746 174.990 0.005 0.000 1.344 54 C CA -0.235 58.785 59.018 0.004 0.000 1.831 54 C CB -1.085 26.659 27.740 0.007 0.000 2.284 54 C HN 0.936 nan 8.230 nan 0.000 0.523 55 N N 0.134 118.834 118.700 -0.000 0.000 2.726 55 N HA -0.111 4.628 4.740 -0.001 0.000 0.253 55 N C 0.667 176.181 175.510 0.006 0.000 1.059 55 N CA 1.265 54.315 53.050 -0.001 0.000 0.701 55 N CB -1.296 37.191 38.487 0.001 0.000 0.899 55 N HN 0.938 nan 8.380 nan 0.000 0.548 56 G N -1.863 106.941 108.800 0.005 0.000 2.180 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.263 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.263 56 G C 0.009 174.933 174.900 0.041 0.000 0.989 56 G CA 0.715 45.828 45.100 0.021 0.000 0.692 56 G HN 0.978 nan 8.290 nan 0.000 0.526 57 V N 1.510 121.444 119.914 0.033 0.000 2.638 57 V HA 0.753 4.872 4.120 -0.001 0.000 0.306 57 V C 0.430 176.545 176.094 0.035 0.000 1.052 57 V CA -0.445 61.878 62.300 0.040 0.000 0.885 57 V CB 1.797 33.640 31.823 0.033 0.000 0.999 57 V HN 0.633 nan 8.190 nan 0.000 0.424 58 I N 1.067 121.662 120.570 0.042 0.000 3.108 58 I HA 0.865 5.034 4.170 -0.001 0.000 0.312 58 I C 0.311 176.448 176.117 0.033 0.000 1.095 58 I CA -0.669 60.652 61.300 0.034 0.000 1.000 58 I CB 2.448 40.468 38.000 0.034 0.000 1.229 58 I HN 0.634 nan 8.210 nan 0.000 0.454 59 T N -0.925 113.644 114.554 0.026 0.000 2.847 59 T HA 0.278 4.627 4.350 -0.001 0.000 0.279 59 T C 0.766 175.484 174.700 0.030 0.000 0.984 59 T CA -0.343 61.772 62.100 0.024 0.000 0.988 59 T CB 1.584 70.463 68.868 0.018 0.000 1.040 59 T HN 0.895 nan 8.240 nan 0.000 0.528 60 K N -0.047 120.369 120.400 0.028 0.000 2.097 60 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 60 K C 1.471 178.096 176.600 0.041 0.000 1.050 60 K CA 1.652 57.959 56.287 0.033 0.000 0.938 60 K CB -0.311 32.205 32.500 0.026 0.000 0.718 60 K HN 0.617 nan 8.250 nan 0.000 0.442 61 D N 0.688 121.107 120.400 0.031 0.000 2.144 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 61 D C 1.618 177.941 176.300 0.037 0.000 0.984 61 D CA 1.108 55.126 54.000 0.030 0.000 0.834 61 D CB 0.036 40.846 40.800 0.018 0.000 0.955 61 D HN 0.330 nan 8.370 nan 0.000 0.465 62 E N 0.163 120.381 120.200 0.031 0.000 2.072 62 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 62 E C 2.094 178.716 176.600 0.038 0.000 0.985 62 E CA 0.895 57.310 56.400 0.025 0.000 0.801 62 E CB -0.036 29.674 29.700 0.017 0.000 0.750 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.150 124.002 122.820 0.053 0.000 1.940 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 63 A C 1.896 179.561 177.584 0.135 0.000 1.176 63 A CA 1.640 53.722 52.037 0.076 0.000 0.631 63 A CB -0.401 18.639 19.000 0.067 0.000 0.814 63 A HN 0.170 nan 8.150 nan 0.000 0.446 64 E N -0.773 119.510 120.200 0.139 0.000 2.107 64 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 64 E C 2.062 178.770 176.600 0.180 0.000 0.982 64 E CA 1.277 57.801 56.400 0.207 0.000 0.809 64 E CB -0.062 29.718 29.700 0.132 0.000 0.756 64 E HN 0.664 nan 8.360 nan 0.000 0.459 65 K N 0.927 121.388 120.400 0.102 0.000 2.057 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 65 K C 1.945 178.601 176.600 0.094 0.000 1.049 65 K CA 0.920 57.252 56.287 0.074 0.000 0.931 65 K CB -0.026 32.494 32.500 0.033 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.440 66 L N 0.146 121.415 121.223 0.077 0.000 2.131 66 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 66 L C 2.323 179.344 176.870 0.251 0.000 1.092 66 L CA 1.268 56.127 54.840 0.031 0.000 0.759 66 L CB -0.412 41.548 42.059 -0.164 0.000 0.903 66 L HN 0.298 nan 8.230 nan 0.000 0.435 67 F N 0.794 120.844 119.950 0.167 0.000 2.128 67 F HA -0.227 4.299 4.527 -0.001 0.000 0.295 67 F C 2.474 178.476 175.800 0.338 0.000 1.100 67 F CA 0.901 59.080 58.000 0.299 0.000 1.260 67 F CB 0.044 39.210 39.000 0.277 0.000 1.009 67 F HN 0.140 nan 8.300 nan 0.000 0.476 68 N N 0.885 119.750 118.700 0.275 0.000 2.037 68 N HA -0.271 4.468 4.740 -0.001 0.000 0.196 68 N C 1.693 177.305 175.510 0.169 0.000 1.034 68 N CA 2.014 55.176 53.050 0.187 0.000 0.861 68 N CB -0.778 37.762 38.487 0.087 0.000 1.039 68 N HN 0.492 nan 8.380 nan 0.000 0.427 69 Q N 0.101 119.994 119.800 0.155 0.000 2.061 69 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 69 Q C 1.237 177.325 176.000 0.147 0.000 0.984 69 Q CA 1.357 57.234 55.803 0.123 0.000 0.846 69 Q CB -0.080 28.713 28.738 0.092 0.000 0.902 69 Q HN 0.384 nan 8.270 nan 0.000 0.421 70 D N -0.266 120.272 120.400 0.230 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.964 178.415 176.300 0.251 0.000 0.978 70 D CA 0.735 54.873 54.000 0.229 0.000 0.833 70 D CB -0.082 40.898 40.800 0.300 0.000 0.961 70 D HN 0.037 nan 8.370 nan 0.000 0.470 71 V N 1.035 121.095 119.914 0.243 0.000 2.307 71 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 71 V C 2.134 178.247 176.094 0.032 0.000 1.045 71 V CA 1.828 64.164 62.300 0.060 0.000 1.024 71 V CB -0.422 31.161 31.823 -0.400 0.000 0.651 71 V HN 0.092 nan 8.190 nan 0.000 0.449 72 D N 0.243 120.678 120.400 0.058 0.000 2.104 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 72 D C 2.132 178.449 176.300 0.028 0.000 0.994 72 D CA 1.689 55.716 54.000 0.045 0.000 0.830 72 D CB -0.193 40.642 40.800 0.059 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.536 123.382 122.820 0.044 0.000 1.883 73 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 73 A C 2.405 179.995 177.584 0.010 0.000 1.186 73 A CA 2.659 54.711 52.037 0.026 0.000 0.624 73 A CB -1.264 17.757 19.000 0.036 0.000 0.822 73 A HN 0.351 nan 8.150 nan 0.000 0.444 74 A N -0.529 122.313 122.820 0.036 0.000 1.865 74 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 74 A C 2.257 179.829 177.584 -0.020 0.000 1.191 74 A CA 2.085 54.143 52.037 0.036 0.000 0.623 74 A CB -1.184 17.889 19.000 0.123 0.000 0.826 74 A HN 0.513 nan 8.150 nan 0.000 0.444 75 V N 0.058 119.950 119.914 -0.037 0.000 2.287 75 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 75 V C 2.619 178.633 176.094 -0.133 0.000 1.053 75 V CA 2.363 64.597 62.300 -0.109 0.000 1.027 75 V CB -0.937 30.842 31.823 -0.073 0.000 0.646 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N 0.200 120.657 120.500 -0.072 0.000 2.115 76 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 76 R C 2.466 178.725 176.300 -0.067 0.000 1.111 76 R CA 1.259 57.320 56.100 -0.065 0.000 0.976 76 R CB -0.711 29.569 30.300 -0.033 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.445 77 G N 0.969 109.735 108.800 -0.057 0.000 2.422 77 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 77 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 77 G C 1.417 176.273 174.900 -0.073 0.000 1.140 77 G CA 0.375 45.445 45.100 -0.051 0.000 0.775 77 G HN 0.149 nan 8.290 nan 0.000 0.545 78 I N 0.319 120.819 120.570 -0.117 0.000 2.202 78 I HA -0.079 4.090 4.170 -0.001 0.000 0.242 78 I C 2.465 178.485 176.117 -0.162 0.000 1.091 78 I CA 0.688 61.898 61.300 -0.150 0.000 1.368 78 I CB -0.119 37.721 38.000 -0.267 0.000 1.058 78 I HN 0.084 nan 8.210 nan 0.000 0.410 79 L N 0.015 121.112 121.223 -0.209 0.000 2.450 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.224 79 L C 2.421 179.244 176.870 -0.078 0.000 1.149 79 L CA 0.905 55.648 54.840 -0.161 0.000 0.816 79 L CB -0.403 41.557 42.059 -0.166 0.000 0.932 79 L HN 0.202 nan 8.230 nan 0.000 0.449 80 R N -0.939 119.523 120.500 -0.064 0.000 2.307 80 R HA 0.089 4.428 4.340 -0.001 0.000 0.200 80 R C 0.623 176.907 176.300 -0.027 0.000 0.893 80 R CA -0.142 55.935 56.100 -0.037 0.000 1.042 80 R CB 0.438 30.717 30.300 -0.035 0.000 1.059 80 R HN 0.199 nan 8.270 nan 0.000 0.530 81 N N 0.414 119.096 118.700 -0.031 0.000 2.455 81 N HA 0.076 4.816 4.740 -0.001 0.000 0.280 81 N C 0.397 175.903 175.510 -0.007 0.000 1.055 81 N CA 0.252 53.292 53.050 -0.017 0.000 0.961 81 N CB 1.892 40.368 38.487 -0.018 0.000 1.121 81 N HN 0.059 nan 8.380 nan 0.000 0.476 82 A N 4.256 127.075 122.820 -0.001 0.000 1.972 82 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 82 A C 1.901 179.491 177.584 0.011 0.000 1.169 82 A CA 1.424 53.464 52.037 0.005 0.000 0.635 82 A CB -0.065 18.937 19.000 0.004 0.000 0.810 82 A HN 0.728 nan 8.150 nan 0.000 0.446 83 K N -0.607 119.800 120.400 0.012 0.000 2.186 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.202 83 K C 1.671 178.287 176.600 0.027 0.000 1.052 83 K CA 0.574 56.872 56.287 0.019 0.000 0.965 83 K CB -0.112 32.400 32.500 0.020 0.000 0.746 83 K HN 0.473 nan 8.250 nan 0.000 0.457 84 L N 0.189 121.426 121.223 0.024 0.000 2.168 84 L HA 0.015 4.355 4.340 -0.001 0.000 0.203 84 L C 2.344 179.251 176.870 0.062 0.000 1.078 84 L CA 0.693 55.555 54.840 0.038 0.000 0.780 84 L CB -0.349 41.720 42.059 0.017 0.000 0.939 84 L HN 0.103 nan 8.230 nan 0.000 0.451 85 K N 0.741 121.159 120.400 0.031 0.000 2.034 85 K HA -0.217 4.102 4.320 -0.001 0.000 0.214 85 K C -0.495 176.167 176.600 0.103 0.000 1.051 85 K CA 2.048 58.362 56.287 0.044 0.000 0.931 85 K CB -0.890 31.616 32.500 0.010 0.000 0.715 85 K HN 0.181 nan 8.250 nan 0.000 0.446 86 P HA -0.106 nan 4.420 nan 0.000 0.217 86 P C 1.571 178.927 177.300 0.093 0.000 1.150 86 P CA 0.906 64.050 63.100 0.073 0.000 0.832 86 P CB -0.005 31.721 31.700 0.045 0.000 0.787 87 V N -0.824 119.150 119.914 0.100 0.000 2.233 87 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 87 V C 2.396 178.581 176.094 0.152 0.000 1.050 87 V CA 1.965 64.329 62.300 0.107 0.000 1.010 87 V CB -1.586 30.291 31.823 0.091 0.000 0.637 87 V HN 0.002 nan 8.190 nan 0.000 0.444 88 Y N 1.407 121.738 120.300 0.051 0.000 2.114 88 Y HA -0.320 4.229 4.550 -0.003 0.000 0.282 88 Y C 2.469 178.399 175.900 0.050 0.000 1.165 88 Y CA 2.221 60.355 58.100 0.055 0.000 1.148 88 Y CB -0.406 38.077 38.460 0.040 0.000 0.972 88 Y HN 0.347 nan 8.280 nan 0.000 0.504 89 D N -0.725 119.819 120.400 0.241 0.000 2.158 89 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 89 D C 2.399 178.732 176.300 0.055 0.000 0.995 89 D CA 1.839 55.923 54.000 0.139 0.000 0.846 89 D CB -0.597 40.275 40.800 0.121 0.000 0.941 89 D HN 0.504 nan 8.370 nan 0.000 0.456 90 S N -0.536 115.199 115.700 0.058 0.000 2.489 90 S HA -0.014 4.455 4.470 -0.001 0.000 0.228 90 S C 1.072 175.706 174.600 0.055 0.000 0.995 90 S CA -0.066 58.164 58.200 0.051 0.000 0.934 90 S CB -0.204 63.030 63.200 0.056 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.907 124.134 121.223 0.006 0.000 2.439 91 L HA 0.341 4.680 4.340 -0.001 0.000 0.261 91 L C 0.751 177.577 176.870 -0.073 0.000 1.153 91 L CA -0.829 54.009 54.840 -0.003 0.000 0.808 91 L CB 0.451 42.478 42.059 -0.054 0.000 1.126 91 L HN 0.380 nan 8.230 nan 0.000 0.460 92 D N 0.945 121.304 120.400 -0.070 0.000 2.414 92 D HA 0.073 4.712 4.640 -0.001 0.000 0.251 92 D C 0.756 176.950 176.300 -0.176 0.000 1.252 92 D CA -0.077 53.859 54.000 -0.107 0.000 0.999 92 D CB 1.140 41.875 40.800 -0.107 0.000 1.093 92 D HN 0.560 nan 8.370 nan 0.000 0.515 93 A N 0.249 122.978 122.820 -0.153 0.000 1.933 93 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 93 A C 2.351 179.803 177.584 -0.221 0.000 1.175 93 A CA 1.410 53.355 52.037 -0.154 0.000 0.628 93 A CB -0.801 18.159 19.000 -0.067 0.000 0.814 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 V N 0.320 120.034 119.914 -0.333 0.000 2.255 94 V HA -0.246 3.873 4.120 -0.001 0.000 0.243 94 V C 2.522 178.280 176.094 -0.560 0.000 1.038 94 V CA 2.042 63.974 62.300 -0.614 0.000 1.008 94 V CB -0.935 30.406 31.823 -0.804 0.000 0.645 94 V HN 0.546 nan 8.190 nan 0.000 0.449 95 R N 0.075 120.313 120.500 -0.437 0.000 2.170 95 R HA -0.185 4.154 4.340 -0.001 0.000 0.242 95 R C 2.430 178.580 176.300 -0.251 0.000 1.145 95 R CA 1.409 57.303 56.100 -0.343 0.000 0.984 95 R CB -0.482 29.718 30.300 -0.165 0.000 0.869 95 R HN 0.483 nan 8.270 nan 0.000 0.455 96 R N 0.349 120.688 120.500 -0.268 0.000 2.083 96 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 96 R C 2.502 178.722 176.300 -0.133 0.000 1.137 96 R CA 1.850 57.781 56.100 -0.282 0.000 0.951 96 R CB -0.495 29.501 30.300 -0.506 0.000 0.851 96 R HN 0.268 nan 8.270 nan 0.000 0.434 97 C N 0.031 119.222 119.300 -0.183 0.000 2.413 97 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 97 C C 2.890 177.780 174.990 -0.168 0.000 1.265 97 C CA 0.645 59.596 59.018 -0.112 0.000 1.752 97 C CB -1.143 26.595 27.740 -0.005 0.000 1.998 97 C HN 0.599 nan 8.230 nan 0.000 0.489 98 A N 0.177 122.769 122.820 -0.380 0.000 1.908 98 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 98 A C 2.058 179.457 177.584 -0.308 0.000 1.181 98 A CA 1.839 53.500 52.037 -0.627 0.000 0.627 98 A CB -0.582 17.529 19.000 -1.481 0.000 0.818 98 A HN 0.514 nan 8.150 nan 0.000 0.445 99 L N -0.291 120.926 121.223 -0.009 0.000 2.109 99 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 99 L C 2.153 179.100 176.870 0.128 0.000 1.086 99 L CA 1.388 56.377 54.840 0.248 0.000 0.760 99 L CB -0.376 41.895 42.059 0.353 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.310 120.322 120.570 0.103 0.000 2.226 100 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 100 I C 2.399 178.555 176.117 0.065 0.000 1.100 100 I CA 1.305 62.652 61.300 0.079 0.000 1.374 100 I CB -0.642 37.385 38.000 0.045 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 1.369 120.081 118.700 0.021 0.000 2.018 101 N HA -0.223 4.516 4.740 -0.001 0.000 0.196 101 N C 1.986 177.570 175.510 0.123 0.000 1.043 101 N CA 1.947 55.025 53.050 0.047 0.000 0.856 101 N CB -0.164 38.342 38.487 0.032 0.000 1.042 101 N HN 0.272 nan 8.380 nan 0.000 0.423 102 M N 0.075 119.711 119.600 0.059 0.000 2.149 102 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 102 M C 2.154 178.426 176.300 -0.047 0.000 1.064 102 M CA 1.046 56.306 55.300 -0.066 0.000 1.102 102 M CB -0.029 32.434 32.600 -0.227 0.000 1.369 102 M HN -0.015 nan 8.290 nan 0.000 0.408 103 V N -0.513 119.414 119.914 0.022 0.000 2.548 103 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 103 V C 1.995 178.153 176.094 0.107 0.000 1.055 103 V CA 1.477 63.798 62.300 0.034 0.000 1.065 103 V CB -0.692 31.151 31.823 0.034 0.000 0.681 103 V HN 0.402 nan 8.190 nan 0.000 0.462 104 F N 0.855 120.809 119.950 0.006 0.000 2.186 104 F HA -0.167 4.358 4.527 -0.002 0.000 0.299 104 F C 2.452 178.281 175.800 0.048 0.000 1.090 104 F CA 2.185 60.207 58.000 0.037 0.000 1.307 104 F CB -0.101 38.938 39.000 0.065 0.000 1.019 104 F HN 0.159 nan 8.300 nan 0.000 0.489 105 Q N 0.295 120.282 119.800 0.313 0.000 2.123 105 Q HA -0.123 4.216 4.340 -0.001 0.000 0.196 105 Q C 1.886 177.944 176.000 0.097 0.000 0.958 105 Q CA 1.708 57.651 55.803 0.232 0.000 0.841 105 Q CB -0.076 28.839 28.738 0.295 0.000 0.915 105 Q HN 0.618 nan 8.270 nan 0.000 0.455 106 M N -1.944 117.674 119.600 0.030 0.000 2.347 106 M HA 0.402 4.881 4.480 -0.001 0.000 0.302 106 M C 0.354 176.650 176.300 -0.007 0.000 1.051 106 M CA 0.445 55.749 55.300 0.007 0.000 0.988 106 M CB 1.280 33.859 32.600 -0.036 0.000 1.475 106 M HN 0.123 nan 8.290 nan 0.000 0.530 107 G N 2.264 111.052 108.800 -0.020 0.000 2.825 107 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.684 107 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.684 107 G C 0.031 174.920 174.900 -0.018 0.000 1.528 107 G CA 0.248 45.332 45.100 -0.026 0.000 0.963 107 G HN 0.691 nan 8.290 nan 0.000 0.577 108 E N -0.443 119.747 120.200 -0.016 0.000 2.097 108 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 108 E C 2.487 179.088 176.600 0.002 0.000 1.000 108 E CA 2.229 58.622 56.400 -0.011 0.000 0.804 108 E CB -0.245 29.446 29.700 -0.015 0.000 0.740 108 E HN 0.632 nan 8.360 nan 0.000 0.454 109 T N -0.346 114.212 114.554 0.006 0.000 2.708 109 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 109 T C 1.683 176.411 174.700 0.046 0.000 1.037 109 T CA 1.291 63.402 62.100 0.019 0.000 1.146 109 T CB -0.586 68.288 68.868 0.010 0.000 0.865 109 T HN 0.429 nan 8.240 nan 0.000 0.435 110 G N 0.815 109.647 108.800 0.055 0.000 2.402 110 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 110 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 110 G C 1.696 176.713 174.900 0.195 0.000 1.162 110 G CA 0.739 45.908 45.100 0.116 0.000 0.777 110 G HN 0.433 nan 8.290 nan 0.000 0.539 111 V N 1.555 121.499 119.914 0.050 0.000 2.427 111 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 111 V C 3.222 179.372 176.094 0.093 0.000 1.051 111 V CA 1.723 63.997 62.300 -0.043 0.000 1.048 111 V CB -0.675 31.060 31.823 -0.148 0.000 0.666 111 V HN 0.443 nan 8.190 nan 0.000 0.456 112 A N 0.465 123.331 122.820 0.076 0.000 2.172 112 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 112 A C 2.170 179.817 177.584 0.104 0.000 1.154 112 A CA 1.363 53.444 52.037 0.073 0.000 0.701 112 A CB -0.690 18.333 19.000 0.038 0.000 0.789 112 A HN 0.551 nan 8.150 nan 0.000 0.465 113 G N -1.977 106.917 108.800 0.158 0.000 2.880 113 G HA2 0.190 4.149 3.960 -0.001 0.000 0.209 113 G HA3 0.190 4.149 3.960 -0.001 0.000 0.209 113 G C 0.351 175.297 174.900 0.077 0.000 1.157 113 G CA -0.193 44.962 45.100 0.091 0.000 0.779 113 G HN 0.432 nan 8.290 nan 0.000 0.539 114 F N 2.122 122.052 119.950 -0.034 0.000 2.669 114 F HA 0.191 4.716 4.527 -0.003 0.000 0.353 114 F C 1.954 177.733 175.800 -0.034 0.000 1.192 114 F CA -0.469 57.510 58.000 -0.034 0.000 1.317 114 F CB 0.115 39.081 39.000 -0.058 0.000 1.652 114 F HN -0.060 nan 8.300 nan 0.000 0.608 115 T N -0.191 114.409 114.554 0.076 0.000 2.597 115 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 115 T C 2.012 176.731 174.700 0.030 0.000 1.053 115 T CA 1.808 63.933 62.100 0.041 0.000 1.165 115 T CB -0.102 68.772 68.868 0.010 0.000 0.863 115 T HN 0.411 nan 8.240 nan 0.000 0.427 116 N N 1.038 119.751 118.700 0.021 0.000 2.084 116 N HA -0.040 4.699 4.740 -0.001 0.000 0.190 116 N C 2.245 177.763 175.510 0.014 0.000 1.030 116 N CA 1.146 54.202 53.050 0.009 0.000 0.849 116 N CB -0.688 37.799 38.487 0.000 0.000 1.012 116 N HN 0.260 nan 8.380 nan 0.000 0.423 117 S N 1.452 117.182 115.700 0.050 0.000 2.370 117 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 117 S C 2.160 176.743 174.600 -0.029 0.000 1.033 117 S CA 0.710 58.929 58.200 0.032 0.000 1.011 117 S CB -0.287 62.979 63.200 0.109 0.000 0.852 117 S HN 0.248 nan 8.310 nan 0.000 0.457 118 L N 0.773 121.993 121.223 -0.005 0.000 2.046 118 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 118 L C 2.769 179.621 176.870 -0.031 0.000 1.077 118 L CA 1.244 56.067 54.840 -0.028 0.000 0.747 118 L CB -0.458 41.605 42.059 0.007 0.000 0.896 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.307 120.793 120.500 -0.023 0.000 2.081 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 119 R C 2.268 178.531 176.300 -0.062 0.000 1.131 119 R CA 1.636 57.716 56.100 -0.034 0.000 0.960 119 R CB -0.128 30.157 30.300 -0.026 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.186 119.746 119.600 -0.067 0.000 2.319 120 M HA -0.074 4.406 4.480 -0.001 0.000 0.265 120 M C 2.034 178.244 176.300 -0.151 0.000 1.068 120 M CA 1.048 56.286 55.300 -0.105 0.000 1.118 120 M CB 0.078 32.630 32.600 -0.080 0.000 1.395 120 M HN 0.158 nan 8.290 nan 0.000 0.435 121 L N -0.355 120.813 121.223 -0.092 0.000 2.027 121 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 121 L C 2.646 179.475 176.870 -0.069 0.000 1.074 121 L CA 1.450 56.277 54.840 -0.021 0.000 0.745 121 L CB -0.654 41.395 42.059 -0.017 0.000 0.898 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N 0.103 119.871 119.800 -0.053 0.000 2.170 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.203 122 Q C 1.935 177.869 176.000 -0.111 0.000 0.976 122 Q CA 1.504 57.281 55.803 -0.042 0.000 0.858 122 Q CB 0.079 28.807 28.738 -0.017 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.244 119.456 119.800 -0.166 0.000 2.444 123 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 123 Q C -0.326 175.450 176.000 -0.374 0.000 0.948 123 Q CA 0.267 55.945 55.803 -0.208 0.000 0.946 123 Q CB 0.443 29.081 28.738 -0.166 0.000 1.027 123 Q HN 0.221 nan 8.270 nan 0.000 0.513 124 K N -0.073 119.940 120.400 -0.646 0.000 3.291 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.290 124 K C -0.602 175.146 176.600 -1.420 0.000 1.235 124 K CA 0.536 56.002 56.287 -1.369 0.000 0.848 124 K CB -1.242 30.787 32.500 -0.786 0.000 1.295 124 K HN 0.264 nan 8.250 nan 0.000 0.497 125 R N 0.474 120.480 120.500 -0.823 0.000 3.570 125 R HA 0.090 4.429 4.340 -0.001 0.000 0.233 125 R C 0.832 176.988 176.300 -0.241 0.000 1.492 125 R CA -0.311 55.512 56.100 -0.461 0.000 1.504 125 R CB -0.289 29.866 30.300 -0.241 0.000 1.314 125 R HN 0.258 nan 8.270 nan 0.000 0.687 126 W N 0.781 122.078 121.300 -0.007 0.000 2.290 126 W HA -0.283 4.377 4.660 -0.000 0.000 0.323 126 W C 1.215 177.741 176.519 0.012 0.000 1.260 126 W CA 0.763 58.113 57.345 0.007 0.000 1.266 126 W CB -0.194 29.280 29.460 0.023 0.000 1.149 126 W HN 0.362 nan 8.180 nan 0.000 0.482 127 D N -0.094 120.426 120.400 0.201 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 127 D C 1.843 178.186 176.300 0.072 0.000 0.978 127 D CA 1.699 55.771 54.000 0.120 0.000 0.833 127 D CB -0.529 40.322 40.800 0.085 0.000 0.961 127 D HN 0.365 nan 8.370 nan 0.000 0.470 128 E N 0.806 121.029 120.200 0.039 0.000 2.072 128 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 128 E C 2.144 178.760 176.600 0.027 0.000 0.982 128 E CA 0.973 57.381 56.400 0.014 0.000 0.803 128 E CB -0.149 29.540 29.700 -0.019 0.000 0.755 128 E HN 0.206 nan 8.360 nan 0.000 0.453 129 A N 1.949 124.792 122.820 0.039 0.000 1.908 129 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 129 A C 2.491 180.116 177.584 0.069 0.000 1.181 129 A CA 1.819 53.878 52.037 0.037 0.000 0.627 129 A CB -0.845 18.176 19.000 0.035 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.445 130 A N -0.253 122.631 122.820 0.108 0.000 1.940 130 A HA 0.110 4.429 4.320 -0.001 0.000 0.219 130 A C 2.471 180.093 177.584 0.064 0.000 1.176 130 A CA 2.202 54.312 52.037 0.122 0.000 0.631 130 A CB -0.928 18.154 19.000 0.137 0.000 0.814 130 A HN 1.089 nan 8.150 nan 0.000 0.446 131 A N -0.431 122.412 122.820 0.037 0.000 1.898 131 A HA 0.236 4.555 4.320 -0.001 0.000 0.216 131 A C 2.458 180.039 177.584 -0.005 0.000 1.181 131 A CA 1.911 53.947 52.037 -0.003 0.000 0.620 131 A CB -0.825 18.177 19.000 0.002 0.000 0.819 131 A HN 0.991 nan 8.150 nan 0.000 0.442 132 A N -0.450 122.390 122.820 0.033 0.000 1.898 132 A HA 0.130 4.449 4.320 -0.001 0.000 0.214 132 A C 2.107 179.768 177.584 0.128 0.000 1.183 132 A CA 1.104 53.173 52.037 0.053 0.000 0.622 132 A CB -0.545 18.491 19.000 0.059 0.000 0.824 132 A HN 0.422 nan 8.150 nan 0.000 0.444 133 L N -0.420 120.916 121.223 0.188 0.000 2.043 133 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 133 L C 3.009 180.089 176.870 0.350 0.000 1.075 133 L CA 1.214 56.283 54.840 0.382 0.000 0.752 133 L CB -0.435 41.861 42.059 0.395 0.000 0.891 133 L HN 0.438 nan 8.230 nan 0.000 0.432 134 A N -0.566 122.257 122.820 0.004 0.000 2.070 134 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 134 A C 1.626 179.017 177.584 -0.322 0.000 1.159 134 A CA 1.111 52.841 52.037 -0.512 0.000 0.656 134 A CB -0.316 18.231 19.000 -0.755 0.000 0.800 134 A HN 0.275 nan 8.150 nan 0.000 0.453 135 K N 1.454 121.814 120.400 -0.066 0.000 3.006 135 K HA 0.190 4.509 4.320 -0.001 0.000 0.262 135 K C -0.563 176.077 176.600 0.067 0.000 1.289 135 K CA 0.194 56.477 56.287 -0.006 0.000 1.245 135 K CB -0.088 32.406 32.500 -0.011 0.000 1.614 135 K HN 0.553 nan 8.250 nan 0.000 0.322 136 S N -1.655 114.147 115.700 0.170 0.000 2.588 136 S HA 0.316 4.785 4.470 -0.001 0.000 0.275 136 S C 0.623 175.387 174.600 0.272 0.000 1.130 136 S CA -1.160 57.172 58.200 0.220 0.000 0.855 136 S CB 2.089 65.559 63.200 0.450 0.000 1.116 136 S HN 0.353 nan 8.310 nan 0.000 0.472 137 R N -0.073 120.560 120.500 0.222 0.000 2.083 137 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 137 R C 1.892 178.381 176.300 0.315 0.000 1.137 137 R CA 2.197 58.426 56.100 0.215 0.000 0.951 137 R CB -0.610 29.789 30.300 0.165 0.000 0.851 137 R HN 0.824 nan 8.270 nan 0.000 0.434 138 W N 0.854 122.285 121.300 0.218 0.000 2.290 138 W HA -0.339 4.321 4.660 -0.000 0.000 0.318 138 W C 1.926 178.580 176.519 0.225 0.000 1.248 138 W CA 2.189 59.678 57.345 0.239 0.000 1.263 138 W CB -1.021 28.652 29.460 0.356 0.000 1.147 138 W HN 0.279 nan 8.180 nan 0.000 0.494 139 Y N 1.280 121.618 120.300 0.063 0.000 2.220 139 Y HA -0.161 4.389 4.550 -0.001 0.000 0.291 139 Y C 2.209 178.031 175.900 -0.130 0.000 1.129 139 Y CA 2.651 60.612 58.100 -0.232 0.000 1.161 139 Y CB -0.938 37.482 38.460 -0.067 0.000 0.997 139 Y HN -0.007 nan 8.280 nan 0.000 0.522 140 N N -0.411 118.373 118.700 0.139 0.000 2.244 140 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 140 N C 1.666 177.151 175.510 -0.042 0.000 1.016 140 N CA 1.427 54.498 53.050 0.036 0.000 0.866 140 N CB -0.068 38.480 38.487 0.100 0.000 0.980 140 N HN 0.392 nan 8.380 nan 0.000 0.430 141 Q N -0.365 119.434 119.800 -0.003 0.000 2.062 141 Q HA 0.022 4.361 4.340 -0.001 0.000 0.196 141 Q C 0.509 176.465 176.000 -0.074 0.000 0.967 141 Q CA 1.207 57.004 55.803 -0.010 0.000 0.832 141 Q CB -0.331 28.439 28.738 0.053 0.000 0.899 141 Q HN 0.431 nan 8.270 nan 0.000 0.442 142 T N -1.308 113.162 114.554 -0.140 0.000 3.401 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.341 142 T C -2.314 172.168 174.700 -0.362 0.000 1.674 142 T CA -1.636 60.355 62.100 -0.183 0.000 1.600 142 T CB 1.388 70.205 68.868 -0.085 0.000 0.974 142 T HN -0.096 nan 8.240 nan 0.000 0.672 143 P HA -0.078 nan 4.420 nan 0.000 0.218 143 P C 1.117 178.138 177.300 -0.466 0.000 1.149 143 P CA 0.980 63.692 63.100 -0.648 0.000 0.817 143 P CB 0.260 31.599 31.700 -0.601 0.000 0.785 144 N N 0.074 118.599 118.700 -0.290 0.000 2.135 144 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 144 N C 2.012 177.409 175.510 -0.188 0.000 1.027 144 N CA 1.035 53.960 53.050 -0.209 0.000 0.849 144 N CB -0.785 37.613 38.487 -0.149 0.000 1.002 144 N HN 0.206 nan 8.380 nan 0.000 0.425 145 R N 1.086 121.492 120.500 -0.156 0.000 2.081 145 R HA 0.022 4.362 4.340 -0.001 0.000 0.235 145 R C 2.018 178.249 176.300 -0.115 0.000 1.131 145 R CA 1.520 57.572 56.100 -0.079 0.000 0.960 145 R CB -0.339 29.969 30.300 0.013 0.000 0.856 145 R HN 0.114 nan 8.270 nan 0.000 0.436 146 A N 1.548 124.157 122.820 -0.350 0.000 1.883 146 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 146 A C 2.022 179.471 177.584 -0.226 0.000 1.186 146 A CA 1.925 53.583 52.037 -0.631 0.000 0.624 146 A CB -0.473 17.748 19.000 -1.299 0.000 0.822 146 A HN 0.460 nan 8.150 nan 0.000 0.444 147 K N -0.793 119.520 120.400 -0.146 0.000 2.209 147 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 147 K C 2.283 178.884 176.600 0.000 0.000 1.048 147 K CA 1.090 57.383 56.287 0.011 0.000 0.940 147 K CB -0.150 32.339 32.500 -0.017 0.000 0.729 147 K HN 0.393 nan 8.250 nan 0.000 0.451 148 R N 0.509 120.969 120.500 -0.068 0.000 2.062 148 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 148 R C 2.341 178.673 176.300 0.053 0.000 1.136 148 R CA 1.310 57.334 56.100 -0.127 0.000 0.948 148 R CB -0.492 29.589 30.300 -0.366 0.000 0.845 148 R HN 0.000 nan 8.270 nan 0.000 0.430 149 V N 1.494 121.507 119.914 0.165 0.000 2.295 149 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 149 V C 2.315 178.529 176.094 0.199 0.000 1.049 149 V CA 1.762 64.190 62.300 0.214 0.000 1.024 149 V CB -0.400 31.650 31.823 0.378 0.000 0.648 149 V HN 0.281 nan 8.190 nan 0.000 0.447 150 I N -0.073 120.681 120.570 0.307 0.000 2.208 150 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 150 I C 2.533 178.791 176.117 0.234 0.000 1.097 150 I CA 1.947 63.464 61.300 0.363 0.000 1.363 150 I CB -0.526 37.651 38.000 0.294 0.000 1.051 150 I HN 0.320 nan 8.210 nan 0.000 0.413 151 T N -0.221 114.412 114.554 0.131 0.000 2.788 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 151 T C 1.870 176.584 174.700 0.023 0.000 1.044 151 T CA 1.950 64.092 62.100 0.070 0.000 1.139 151 T CB -0.350 68.539 68.868 0.035 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.497 116.048 114.554 -0.005 0.000 2.759 152 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 152 T C 1.572 176.130 174.700 -0.237 0.000 1.042 152 T CA 1.169 63.171 62.100 -0.163 0.000 1.140 152 T CB -0.533 68.208 68.868 -0.211 0.000 0.864 152 T HN 0.416 nan 8.240 nan 0.000 0.455 153 F N 0.622 120.502 119.950 -0.117 0.000 2.206 153 F HA 0.092 4.619 4.527 -0.001 0.000 0.298 153 F C 2.788 178.437 175.800 -0.252 0.000 1.090 153 F CA 0.509 58.402 58.000 -0.179 0.000 1.323 153 F CB -0.032 38.965 39.000 -0.005 0.000 1.028 153 F HN -0.056 nan 8.300 nan 0.000 0.492 154 R N 0.209 120.760 120.500 0.084 0.000 2.073 154 R HA -0.129 4.210 4.340 -0.001 0.000 0.229 154 R C 2.324 178.558 176.300 -0.110 0.000 1.120 154 R CA 1.965 58.103 56.100 0.062 0.000 0.967 154 R CB -0.378 29.989 30.300 0.111 0.000 0.862 154 R HN 0.344 nan 8.270 nan 0.000 0.436 155 T N -4.070 110.400 114.554 -0.140 0.000 2.901 155 T HA 0.151 4.501 4.350 -0.001 0.000 0.252 155 T C 1.409 175.934 174.700 -0.293 0.000 1.035 155 T CA 0.921 62.918 62.100 -0.172 0.000 1.142 155 T CB 0.231 69.044 68.868 -0.091 0.000 0.869 155 T HN 0.393 nan 8.240 nan 0.000 0.442 156 G N 1.394 109.975 108.800 -0.365 0.000 2.141 156 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.242 156 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.242 156 G C 0.255 174.931 174.900 -0.373 0.000 0.982 156 G CA 0.694 45.542 45.100 -0.420 0.000 0.662 156 G HN 1.297 nan 8.290 nan 0.000 0.527 157 T N -3.853 110.515 114.554 -0.311 0.000 2.930 157 T HA 0.575 4.924 4.350 -0.001 0.000 0.290 157 T C 0.380 174.951 174.700 -0.215 0.000 1.052 157 T CA -0.545 61.410 62.100 -0.241 0.000 1.017 157 T CB 1.482 70.301 68.868 -0.082 0.000 1.137 157 T HN 0.331 nan 8.240 nan 0.000 0.511 158 W N 0.672 121.970 121.300 -0.003 0.000 3.391 158 W HA 0.223 4.883 4.660 -0.001 0.000 0.372 158 W C 0.906 177.484 176.519 0.099 0.000 1.171 158 W CA -0.655 56.721 57.345 0.053 0.000 1.862 158 W CB -0.041 29.427 29.460 0.013 0.000 1.048 158 W HN 0.771 nan 8.180 nan 0.000 0.726 159 D N 1.129 121.662 120.400 0.223 0.000 2.127 159 D HA -0.270 4.369 4.640 -0.001 0.000 0.190 159 D C 2.270 178.651 176.300 0.135 0.000 1.000 159 D CA 2.133 56.222 54.000 0.147 0.000 0.839 159 D CB -0.797 40.045 40.800 0.070 0.000 0.955 159 D HN 0.172 nan 8.370 nan 0.000 0.446 160 A N -0.611 122.275 122.820 0.111 0.000 2.131 160 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 160 A C 1.371 178.852 177.584 -0.171 0.000 1.158 160 A CA 1.135 53.146 52.037 -0.044 0.000 0.665 160 A CB -0.710 18.218 19.000 -0.121 0.000 0.795 160 A HN 0.377 nan 8.150 nan 0.000 0.460 161 Y N -1.226 119.137 120.300 0.105 0.000 2.481 161 Y HA 0.305 4.854 4.550 -0.002 0.000 0.247 161 Y C 1.022 176.944 175.900 0.037 0.000 1.151 161 Y CA -0.137 58.007 58.100 0.075 0.000 1.238 161 Y CB 0.425 38.946 38.460 0.101 0.000 1.179 161 Y HN 0.092 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.506 120.400 0.177 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.570 32.500 0.116 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543