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 2xzm_1_L DATA FIRST_RESID 2 DATA SEQUENCE GVGKPRGIRA GRKLARHRKD QRWADNDFNK RLLGSRWRNP FMGASHAKGL DATA SEQUENCE VTEKIGIESK QPNSAVRKCV RVLLRKNSKK IAAFVPMDGC LNFLAENDEV DATA SEQUENCE LVAGLGRQGH AVGDIPGVRF KVVCVKGISL LALFKGKKEK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.895 174.900 -0.008 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 V N -0.201 119.708 119.914 -0.009 0.000 3.488 3 V HA 0.689 4.808 4.120 -0.000 0.000 0.291 3 V C 2.131 178.217 176.094 -0.014 0.000 1.163 3 V CA 0.472 62.767 62.300 -0.008 0.000 0.971 3 V CB 0.915 32.736 31.823 -0.004 0.000 1.245 3 V HN 1.231 nan 8.190 nan 0.000 0.456 4 G N -0.089 108.703 108.800 -0.013 0.000 2.433 4 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.216 4 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.216 4 G C 0.692 175.559 174.900 -0.055 0.000 1.186 4 G CA 0.411 45.494 45.100 -0.027 0.000 0.779 4 G HN 0.531 nan 8.290 nan 0.000 0.543 5 K N 1.784 122.156 120.400 -0.047 0.000 2.527 5 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 5 K C -2.308 174.258 176.600 -0.057 0.000 0.981 5 K CA -1.203 55.044 56.287 -0.066 0.000 1.009 5 K CB 0.409 32.897 32.500 -0.019 0.000 0.895 5 K HN 0.222 nan 8.250 nan 0.000 0.493 6 P HA 0.333 nan 4.420 nan 0.000 0.296 6 P C -0.718 176.565 177.300 -0.028 0.000 1.306 6 P CA -0.571 62.501 63.100 -0.046 0.000 0.818 6 P CB 0.871 32.538 31.700 -0.054 0.000 0.969 7 R N 1.666 122.154 120.500 -0.020 0.000 3.534 7 R HA 0.394 4.734 4.340 -0.000 0.000 0.312 7 R C 0.797 177.091 176.300 -0.011 0.000 1.419 7 R CA -0.296 55.796 56.100 -0.013 0.000 1.262 7 R CB 0.509 30.803 30.300 -0.011 0.000 1.437 7 R HN 0.540 nan 8.270 nan 0.000 0.627 8 G N 0.050 108.844 108.800 -0.011 0.000 2.389 8 G HA2 0.331 4.291 3.960 -0.000 0.000 0.328 8 G HA3 0.331 4.291 3.960 -0.000 0.000 0.328 8 G C 0.738 175.635 174.900 -0.005 0.000 1.133 8 G CA -0.662 44.433 45.100 -0.008 0.000 0.891 8 G HN 0.153 nan 8.290 nan 0.000 0.485 9 I N 0.449 121.017 120.570 -0.004 0.000 2.761 9 I HA 0.051 4.221 4.170 -0.000 0.000 0.261 9 I C 2.380 178.496 176.117 -0.001 0.000 1.198 9 I CA 0.527 61.825 61.300 -0.002 0.000 1.482 9 I CB -0.454 37.545 38.000 -0.002 0.000 1.100 9 I HN 0.429 nan 8.210 nan 0.000 0.445 10 R N 1.273 121.772 120.500 -0.002 0.000 2.280 10 R HA 0.375 4.715 4.340 -0.000 0.000 0.195 10 R C 0.835 177.135 176.300 0.000 0.000 0.935 10 R CA 0.692 56.792 56.100 -0.000 0.000 1.033 10 R CB 0.083 30.383 30.300 -0.001 0.000 0.964 10 R HN 0.334 nan 8.270 nan 0.000 0.489 11 A N 0.957 123.775 122.820 -0.002 0.000 3.293 11 A HA 0.389 4.709 4.320 -0.000 0.000 0.282 11 A C 1.132 178.716 177.584 0.001 0.000 1.394 11 A CA -0.306 51.730 52.037 -0.002 0.000 1.118 11 A CB 0.077 19.072 19.000 -0.009 0.000 1.133 11 A HN 0.287 nan 8.150 nan 0.000 0.627 12 G N 0.596 109.399 108.800 0.005 0.000 2.408 12 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 12 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 12 G C 1.578 176.487 174.900 0.015 0.000 1.177 12 G CA 0.663 45.769 45.100 0.009 0.000 0.802 12 G HN 0.670 nan 8.290 nan 0.000 0.533 13 R N 0.898 121.407 120.500 0.016 0.000 2.133 13 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 13 R C 2.372 178.690 176.300 0.031 0.000 1.137 13 R CA 2.449 58.563 56.100 0.023 0.000 0.947 13 R CB -0.413 29.899 30.300 0.020 0.000 0.865 13 R HN 0.289 nan 8.270 nan 0.000 0.437 14 K N 0.829 121.243 120.400 0.023 0.000 2.000 14 K HA -0.157 4.163 4.320 -0.000 0.000 0.218 14 K C 2.142 178.770 176.600 0.048 0.000 1.053 14 K CA 2.407 58.708 56.287 0.024 0.000 0.946 14 K CB -0.664 31.833 32.500 -0.005 0.000 0.723 14 K HN 0.391 nan 8.250 nan 0.000 0.446 15 L N 0.147 121.390 121.223 0.034 0.000 2.043 15 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 15 L C 2.619 179.545 176.870 0.092 0.000 1.075 15 L CA 1.492 56.370 54.840 0.064 0.000 0.752 15 L CB -1.006 41.074 42.059 0.035 0.000 0.891 15 L HN 0.432 nan 8.230 nan 0.000 0.432 16 A N 0.337 123.192 122.820 0.058 0.000 1.851 16 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 16 A C 2.385 180.006 177.584 0.062 0.000 1.195 16 A CA 2.039 54.104 52.037 0.046 0.000 0.622 16 A CB -0.563 18.456 19.000 0.033 0.000 0.831 16 A HN 0.266 nan 8.150 nan 0.000 0.444 17 R N -0.840 119.707 120.500 0.079 0.000 2.105 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 17 R C 2.038 178.410 176.300 0.120 0.000 1.135 17 R CA 2.180 58.336 56.100 0.092 0.000 0.967 17 R CB -1.045 29.309 30.300 0.090 0.000 0.861 17 R HN 0.765 nan 8.270 nan 0.000 0.442 18 H N -0.057 119.030 119.070 0.029 0.000 2.319 18 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 18 H C 1.855 177.194 175.328 0.019 0.000 1.092 18 H CA 2.033 58.098 56.048 0.028 0.000 1.302 18 H CB 0.060 29.831 29.762 0.015 0.000 1.373 18 H HN -0.025 nan 8.280 nan 0.000 0.497 19 R N 0.858 121.345 120.500 -0.021 0.000 2.081 19 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 19 R C 2.257 178.473 176.300 -0.139 0.000 1.131 19 R CA 1.371 57.400 56.100 -0.119 0.000 0.960 19 R CB -0.231 30.026 30.300 -0.072 0.000 0.856 19 R HN 0.450 nan 8.270 nan 0.000 0.436 20 K N 0.105 120.471 120.400 -0.057 0.000 2.147 20 K HA -0.147 4.172 4.320 -0.000 0.000 0.205 20 K C 1.528 178.158 176.600 0.049 0.000 1.049 20 K CA 1.783 58.053 56.287 -0.029 0.000 0.936 20 K CB -0.051 32.482 32.500 0.054 0.000 0.722 20 K HN 0.166 nan 8.250 nan 0.000 0.446 21 D N 0.385 120.837 120.400 0.087 0.000 2.113 21 D HA -0.094 4.546 4.640 -0.000 0.000 0.206 21 D C 1.848 178.233 176.300 0.143 0.000 0.979 21 D CA 0.737 54.860 54.000 0.206 0.000 0.862 21 D CB -0.098 40.777 40.800 0.125 0.000 1.013 21 D HN -0.057 nan 8.370 nan 0.000 0.455 22 Q N 0.288 120.031 119.800 -0.095 0.000 2.449 22 Q HA -0.159 4.181 4.340 -0.000 0.000 0.214 22 Q C 1.840 177.789 176.000 -0.084 0.000 0.986 22 Q CA 0.697 56.419 55.803 -0.134 0.000 0.893 22 Q CB -0.162 28.353 28.738 -0.371 0.000 0.940 22 Q HN 0.251 nan 8.270 nan 0.000 0.477 23 R N -1.035 119.384 120.500 -0.136 0.000 2.236 23 R HA -0.091 4.249 4.340 -0.000 0.000 0.208 23 R C 1.348 177.569 176.300 -0.131 0.000 1.036 23 R CA 0.393 56.295 56.100 -0.329 0.000 1.001 23 R CB -0.037 29.843 30.300 -0.701 0.000 0.896 23 R HN 0.235 nan 8.270 nan 0.000 0.464 24 W N 0.033 121.463 121.300 0.215 0.000 2.611 24 W HA 0.001 4.661 4.660 -0.000 0.000 0.251 24 W C 1.839 178.481 176.519 0.204 0.000 1.265 24 W CA 0.676 58.239 57.345 0.363 0.000 1.295 24 W CB 0.131 29.708 29.460 0.195 0.000 1.129 24 W HN 0.161 nan 8.180 nan 0.000 0.630 25 A N -0.531 122.460 122.820 0.283 0.000 2.239 25 A HA -0.092 4.228 4.320 -0.000 0.000 0.209 25 A C 0.639 178.304 177.584 0.135 0.000 1.171 25 A CA 0.723 52.862 52.037 0.170 0.000 0.768 25 A CB -0.460 18.593 19.000 0.088 0.000 0.790 25 A HN 0.029 nan 8.150 nan 0.000 0.478 26 D N -0.694 119.806 120.400 0.167 0.000 2.232 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 26 D C 0.353 176.760 176.300 0.177 0.000 1.093 26 D CA -0.337 53.737 54.000 0.123 0.000 0.845 26 D CB 0.777 41.609 40.800 0.055 0.000 1.124 26 D HN 0.158 nan 8.370 nan 0.000 0.467 27 N N 2.388 121.152 118.700 0.107 0.000 2.171 27 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 27 N C 0.899 176.453 175.510 0.073 0.000 1.021 27 N CA 0.818 53.920 53.050 0.088 0.000 0.854 27 N CB 0.129 38.645 38.487 0.049 0.000 0.994 27 N HN 0.456 nan 8.380 nan 0.000 0.426 28 D N 0.316 120.752 120.400 0.059 0.000 2.133 28 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 28 D C 1.599 177.948 176.300 0.082 0.000 0.997 28 D CA 0.845 54.869 54.000 0.040 0.000 0.840 28 D CB -0.434 40.378 40.800 0.021 0.000 0.947 28 D HN 0.224 nan 8.370 nan 0.000 0.452 29 F N 2.104 122.009 119.950 -0.075 0.000 2.053 29 F HA -0.132 4.395 4.527 -0.000 0.000 0.292 29 F C 2.061 177.802 175.800 -0.098 0.000 1.125 29 F CA 1.324 59.246 58.000 -0.130 0.000 1.193 29 F CB -0.786 38.097 39.000 -0.196 0.000 0.996 29 F HN -0.191 nan 8.300 nan 0.000 0.470 30 N N 0.614 119.278 118.700 -0.059 0.000 2.247 30 N HA -0.252 4.488 4.740 -0.000 0.000 0.189 30 N C 1.836 177.342 175.510 -0.006 0.000 1.009 30 N CA 1.587 54.635 53.050 -0.003 0.000 0.872 30 N CB -0.330 38.288 38.487 0.219 0.000 0.980 30 N HN 0.485 nan 8.380 nan 0.000 0.436 31 K N 0.297 120.686 120.400 -0.018 0.000 1.967 31 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 31 K C 2.175 178.741 176.600 -0.058 0.000 1.044 31 K CA 1.438 57.711 56.287 -0.025 0.000 0.942 31 K CB -0.193 32.291 32.500 -0.027 0.000 0.726 31 K HN 0.280 nan 8.250 nan 0.000 0.440 32 R N 0.795 121.246 120.500 -0.082 0.000 2.152 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 32 R C 2.253 178.509 176.300 -0.073 0.000 1.117 32 R CA 1.204 57.250 56.100 -0.089 0.000 0.981 32 R CB -0.627 29.628 30.300 -0.076 0.000 0.870 32 R HN 0.241 nan 8.270 nan 0.000 0.451 33 L N 0.720 121.847 121.223 -0.161 0.000 2.141 33 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 33 L C 1.062 177.937 176.870 0.008 0.000 1.094 33 L CA 0.889 55.618 54.840 -0.185 0.000 0.763 33 L CB 0.075 41.762 42.059 -0.620 0.000 0.908 33 L HN 0.289 nan 8.230 nan 0.000 0.437 34 L N 0.478 121.724 121.223 0.038 0.000 2.923 34 L HA 0.217 4.557 4.340 -0.000 0.000 0.231 34 L C 0.989 177.915 176.870 0.092 0.000 1.300 34 L CA -0.409 54.481 54.840 0.083 0.000 1.184 34 L CB -0.321 41.784 42.059 0.077 0.000 1.511 34 L HN 0.217 nan 8.230 nan 0.000 0.448 35 G N 0.624 109.512 108.800 0.147 0.000 2.270 35 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 35 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 35 G C 1.144 176.155 174.900 0.185 0.000 0.795 35 G CA 1.157 46.431 45.100 0.291 0.000 1.025 35 G HN 0.579 nan 8.290 nan 0.000 0.457 36 S N -0.447 115.275 115.700 0.037 0.000 2.406 36 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 36 S C 2.331 176.902 174.600 -0.049 0.000 1.030 36 S CA 1.169 59.376 58.200 0.011 0.000 0.958 36 S CB -0.171 63.023 63.200 -0.010 0.000 0.811 36 S HN 0.671 nan 8.310 nan 0.000 0.489 37 R N -0.589 119.785 120.500 -0.209 0.000 2.127 37 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 37 R C 1.640 177.765 176.300 -0.293 0.000 1.134 37 R CA 1.873 57.768 56.100 -0.341 0.000 0.975 37 R CB -0.393 29.549 30.300 -0.597 0.000 0.865 37 R HN 0.610 nan 8.270 nan 0.000 0.447 38 W N -0.033 121.286 121.300 0.032 0.000 2.595 38 W HA 0.043 4.703 4.660 -0.000 0.000 0.257 38 W C 2.038 178.585 176.519 0.046 0.000 1.267 38 W CA 0.057 57.424 57.345 0.037 0.000 1.300 38 W CB 0.153 29.629 29.460 0.026 0.000 1.120 38 W HN 0.022 nan 8.180 nan 0.000 0.618 39 R N 0.660 121.288 120.500 0.214 0.000 2.280 39 R HA 0.012 4.352 4.340 -0.000 0.000 0.195 39 R C 0.752 177.131 176.300 0.132 0.000 0.935 39 R CA 0.255 56.450 56.100 0.158 0.000 1.033 39 R CB -0.551 29.821 30.300 0.121 0.000 0.964 39 R HN 0.225 nan 8.270 nan 0.000 0.489 40 N N 1.563 120.335 118.700 0.120 0.000 2.260 40 N HA -0.024 4.716 4.740 -0.000 0.000 0.230 40 N C -1.611 174.021 175.510 0.203 0.000 1.323 40 N CA -0.951 52.183 53.050 0.141 0.000 0.897 40 N CB -0.102 38.450 38.487 0.108 0.000 1.146 40 N HN -0.260 nan 8.380 nan 0.000 0.460 41 P HA -0.161 nan 4.420 nan 0.000 0.217 41 P C 0.541 178.029 177.300 0.312 0.000 1.148 41 P CA 1.440 64.719 63.100 0.298 0.000 0.828 41 P CB -0.078 31.864 31.700 0.403 0.000 0.783 42 F N -1.359 118.593 119.950 0.003 0.000 2.743 42 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 42 F C 1.492 177.314 175.800 0.037 0.000 1.131 42 F CA 0.011 57.995 58.000 -0.026 0.000 1.426 42 F CB -0.824 38.142 39.000 -0.057 0.000 1.116 42 F HN -0.208 nan 8.300 nan 0.000 0.583 43 M N 0.182 119.936 119.600 0.256 0.000 2.347 43 M HA -0.210 4.270 4.480 -0.000 0.000 0.198 43 M C 1.198 177.675 176.300 0.295 0.000 0.549 43 M CA 0.648 56.105 55.300 0.263 0.000 0.481 43 M CB -1.747 30.986 32.600 0.222 0.000 1.393 43 M HN 0.461 nan 8.290 nan 0.000 0.905 44 G N -1.226 107.644 108.800 0.117 0.000 2.498 44 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.229 44 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.229 44 G C 0.449 175.347 174.900 -0.003 0.000 1.156 44 G CA 0.334 45.363 45.100 -0.119 0.000 0.680 44 G HN 1.834 nan 8.290 nan 0.000 0.512 45 A N 0.109 123.018 122.820 0.148 0.000 2.664 45 A HA 0.407 4.726 4.320 -0.000 0.000 0.228 45 A C 1.841 179.510 177.584 0.142 0.000 1.091 45 A CA 2.016 54.154 52.037 0.168 0.000 0.793 45 A CB 0.012 19.136 19.000 0.207 0.000 1.003 45 A HN 1.811 nan 8.150 nan 0.000 0.510 46 S N 0.006 115.739 115.700 0.054 0.000 2.421 46 S HA 0.103 4.572 4.470 -0.000 0.000 0.224 46 S C 0.730 175.191 174.600 -0.231 0.000 1.035 46 S CA 0.756 58.848 58.200 -0.180 0.000 0.953 46 S CB -0.228 62.799 63.200 -0.289 0.000 0.810 46 S HN 0.803 nan 8.310 nan 0.000 0.497 47 H N -0.540 118.724 119.070 0.323 0.000 2.949 47 H HA 0.780 5.336 4.556 -0.000 0.000 0.356 47 H C -0.848 174.469 175.328 -0.019 0.000 1.212 47 H CA -0.400 55.845 56.048 0.329 0.000 1.136 47 H CB 1.609 31.455 29.762 0.140 0.000 1.869 47 H HN 0.318 nan 8.280 nan 0.000 0.556 48 A N 1.360 124.090 122.820 -0.150 0.000 2.517 48 A HA 0.466 4.786 4.320 -0.000 0.000 0.297 48 A C -0.820 176.598 177.584 -0.277 0.000 1.050 48 A CA -0.821 50.914 52.037 -0.503 0.000 0.694 48 A CB 1.748 19.932 19.000 -1.359 0.000 1.277 48 A HN 0.534 nan 8.150 nan 0.000 0.400 49 K N 0.277 120.560 120.400 -0.196 0.000 2.098 49 K HA 0.703 5.023 4.320 -0.000 0.000 0.257 49 K C 0.286 176.806 176.600 -0.134 0.000 0.999 49 K CA 0.108 56.322 56.287 -0.122 0.000 0.924 49 K CB 1.756 34.208 32.500 -0.080 0.000 1.028 49 K HN 1.071 nan 8.250 nan 0.000 0.466 50 G N 0.641 109.390 108.800 -0.085 0.000 2.559 50 G HA2 0.437 4.396 3.960 -0.000 0.000 0.291 50 G HA3 0.437 4.396 3.960 -0.000 0.000 0.291 50 G C -1.749 173.131 174.900 -0.035 0.000 1.424 50 G CA -0.932 44.127 45.100 -0.069 0.000 0.786 50 G HN 0.375 nan 8.290 nan 0.000 0.485 51 L N 0.451 121.660 121.223 -0.024 0.000 2.329 51 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 51 L C 0.190 177.061 176.870 0.001 0.000 1.014 51 L CA -1.274 53.561 54.840 -0.009 0.000 0.814 51 L CB 1.964 44.018 42.059 -0.009 0.000 1.257 51 L HN 0.238 nan 8.230 nan 0.000 0.424 52 V N 2.352 122.271 119.914 0.008 0.000 2.450 52 V HA -0.045 4.075 4.120 -0.000 0.000 0.281 52 V C 1.226 177.328 176.094 0.014 0.000 1.019 52 V CA 0.534 62.843 62.300 0.015 0.000 1.062 52 V CB 0.764 32.598 31.823 0.018 0.000 0.979 52 V HN 0.920 nan 8.190 nan 0.000 0.477 53 T N 4.514 119.079 114.554 0.018 0.000 3.043 53 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 53 T C 0.411 175.120 174.700 0.015 0.000 1.094 53 T CA 0.909 63.019 62.100 0.016 0.000 1.127 53 T CB -0.218 68.662 68.868 0.021 0.000 0.905 53 T HN 0.980 nan 8.240 nan 0.000 0.490 54 E N 0.303 120.512 120.200 0.016 0.000 2.565 54 E HA 0.066 4.416 4.350 -0.000 0.000 0.289 54 E C -1.782 174.823 176.600 0.009 0.000 1.182 54 E CA -1.109 55.298 56.400 0.011 0.000 0.932 54 E CB 0.530 30.237 29.700 0.011 0.000 1.145 54 E HN -0.005 nan 8.360 nan 0.000 0.440 55 K N 3.647 124.047 120.400 0.001 0.000 2.262 55 K HA 0.550 4.870 4.320 -0.000 0.000 0.282 55 K C -0.535 176.058 176.600 -0.012 0.000 1.066 55 K CA -0.404 55.877 56.287 -0.010 0.000 0.901 55 K CB 0.793 33.280 32.500 -0.022 0.000 1.089 55 K HN 0.537 nan 8.250 nan 0.000 0.476 56 I N 1.030 121.594 120.570 -0.010 0.000 2.910 56 I HA 0.461 4.631 4.170 -0.000 0.000 0.310 56 I C 0.265 176.371 176.117 -0.018 0.000 1.043 56 I CA -1.266 60.030 61.300 -0.007 0.000 1.053 56 I CB 2.438 40.442 38.000 0.007 0.000 1.242 56 I HN 0.775 nan 8.210 nan 0.000 0.452 57 G N 3.710 112.502 108.800 -0.015 0.000 2.448 57 G HA2 0.789 4.749 3.960 -0.000 0.000 0.324 57 G HA3 0.789 4.749 3.960 -0.000 0.000 0.324 57 G C -1.084 173.815 174.900 -0.001 0.000 1.203 57 G CA -0.428 44.660 45.100 -0.020 0.000 0.954 57 G HN 0.395 nan 8.290 nan 0.000 0.480 58 I N 0.592 121.168 120.570 0.010 0.000 2.689 58 I HA 0.309 4.479 4.170 -0.000 0.000 0.299 58 I C -0.063 176.072 176.117 0.030 0.000 1.059 58 I CA -0.908 60.407 61.300 0.026 0.000 1.055 58 I CB 2.474 40.501 38.000 0.044 0.000 1.243 58 I HN 0.653 nan 8.210 nan 0.000 0.425 59 E N 3.854 124.068 120.200 0.023 0.000 2.331 59 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 59 E C -0.534 176.081 176.600 0.025 0.000 1.036 59 E CA -0.397 56.015 56.400 0.020 0.000 0.864 59 E CB 1.805 31.512 29.700 0.012 0.000 1.035 59 E HN 0.433 nan 8.360 nan 0.000 0.408 60 S N 1.588 117.303 115.700 0.025 0.000 2.600 60 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 60 S C 0.072 174.677 174.600 0.008 0.000 1.325 60 S CA -0.305 57.909 58.200 0.022 0.000 1.002 60 S CB 0.569 63.782 63.200 0.022 0.000 0.921 60 S HN 0.492 nan 8.310 nan 0.000 0.554 61 K N 0.742 121.142 120.400 0.001 0.000 2.720 61 K HA 0.302 4.622 4.320 -0.000 0.000 0.281 61 K C 1.421 178.016 176.600 -0.008 0.000 1.019 61 K CA -0.937 55.346 56.287 -0.007 0.000 1.088 61 K CB -0.171 32.319 32.500 -0.017 0.000 1.449 61 K HN 0.534 nan 8.250 nan 0.000 0.542 62 Q N 0.550 120.343 119.800 -0.012 0.000 2.576 62 Q HA -0.249 4.090 4.340 -0.000 0.000 0.496 62 Q C -0.834 175.162 176.000 -0.007 0.000 0.617 62 Q CA 2.510 58.306 55.803 -0.011 0.000 0.986 62 Q CB -1.932 26.797 28.738 -0.014 0.000 1.433 62 Q HN 0.611 nan 8.270 nan 0.000 0.999 63 P HA 0.021 nan 4.420 nan 0.000 0.242 63 P C -0.331 176.968 177.300 -0.002 0.000 1.197 63 P CA 0.571 63.668 63.100 -0.005 0.000 0.765 63 P CB 0.168 31.865 31.700 -0.005 0.000 0.936 64 N N 0.040 118.739 118.700 -0.001 0.000 2.417 64 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 64 N C -0.761 174.752 175.510 0.006 0.000 1.102 64 N CA -0.249 52.803 53.050 0.003 0.000 0.886 64 N CB 1.701 40.191 38.487 0.005 0.000 1.203 64 N HN -0.159 nan 8.380 nan 0.000 0.496 65 S N 0.244 115.949 115.700 0.009 0.000 2.756 65 S HA 0.787 5.257 4.470 -0.000 0.000 0.303 65 S C -1.446 173.162 174.600 0.013 0.000 1.135 65 S CA -0.475 57.730 58.200 0.009 0.000 1.066 65 S CB 0.070 63.273 63.200 0.006 0.000 1.008 65 S HN 0.756 nan 8.310 nan 0.000 0.482 66 A N 3.463 126.294 122.820 0.018 0.000 2.599 66 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 66 A C -1.406 176.192 177.584 0.023 0.000 1.055 66 A CA -0.586 51.464 52.037 0.022 0.000 0.683 66 A CB 1.153 20.172 19.000 0.031 0.000 1.278 66 A HN 0.745 nan 8.150 nan 0.000 0.412 67 V N 3.678 123.601 119.914 0.014 0.000 2.356 67 V HA 0.297 4.417 4.120 -0.000 0.000 0.258 67 V C 0.129 176.222 176.094 -0.002 0.000 1.065 67 V CA -0.455 61.847 62.300 0.003 0.000 0.935 67 V CB 0.188 32.005 31.823 -0.010 0.000 1.061 67 V HN 0.732 nan 8.190 nan 0.000 0.484 68 R N 4.124 124.634 120.500 0.016 0.000 2.490 68 R HA 0.411 4.751 4.340 -0.000 0.000 0.278 68 R C 0.026 176.256 176.300 -0.117 0.000 1.069 68 R CA -0.466 55.635 56.100 0.002 0.000 1.080 68 R CB 0.894 31.288 30.300 0.157 0.000 1.030 68 R HN 0.589 nan 8.270 nan 0.000 0.491 69 K N 1.765 121.980 120.400 -0.309 0.000 2.258 69 K HA 0.417 4.737 4.320 -0.000 0.000 0.284 69 K C -0.502 175.879 176.600 -0.365 0.000 1.051 69 K CA -0.353 55.745 56.287 -0.314 0.000 0.923 69 K CB 0.790 33.074 32.500 -0.361 0.000 1.046 69 K HN 0.484 nan 8.250 nan 0.000 0.474 70 C N 1.626 120.823 119.300 -0.171 0.000 2.985 70 C HA 0.490 4.949 4.460 -0.000 0.000 0.314 70 C C -0.472 174.500 174.990 -0.030 0.000 1.215 70 C CA -0.988 57.983 59.018 -0.079 0.000 1.414 70 C CB 1.606 29.349 27.740 0.005 0.000 1.842 70 C HN 0.569 nan 8.230 nan 0.000 0.477 71 V N 1.968 121.891 119.914 0.014 0.000 2.540 71 V HA 0.560 4.679 4.120 -0.000 0.000 0.302 71 V C -0.019 176.111 176.094 0.060 0.000 1.035 71 V CA -0.587 61.730 62.300 0.028 0.000 0.873 71 V CB 1.736 33.575 31.823 0.028 0.000 0.992 71 V HN 0.848 nan 8.190 nan 0.000 0.428 72 R N 3.435 123.965 120.500 0.049 0.000 2.216 72 R HA 0.625 4.965 4.340 -0.000 0.000 0.332 72 R C -1.134 175.199 176.300 0.054 0.000 1.056 72 R CA -0.155 55.983 56.100 0.062 0.000 0.901 72 R CB 0.928 31.256 30.300 0.048 0.000 1.039 72 R HN 0.594 nan 8.270 nan 0.000 0.456 73 V N 5.271 125.225 119.914 0.067 0.000 2.850 73 V HA 0.395 4.515 4.120 -0.000 0.000 0.315 73 V C -0.645 175.464 176.094 0.025 0.000 1.064 73 V CA -1.090 61.234 62.300 0.039 0.000 0.979 73 V CB 1.702 33.545 31.823 0.034 0.000 1.039 73 V HN 0.630 nan 8.190 nan 0.000 0.452 74 L N 3.943 125.167 121.223 0.000 0.000 2.294 74 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 74 L C -0.525 176.318 176.870 -0.045 0.000 1.015 74 L CA 0.133 54.966 54.840 -0.011 0.000 0.831 74 L CB 0.713 42.768 42.059 -0.006 0.000 1.217 74 L HN 0.522 nan 8.230 nan 0.000 0.420 75 L N 4.870 126.050 121.223 -0.071 0.000 2.439 75 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 75 L C 1.374 178.187 176.870 -0.095 0.000 1.179 75 L CA -0.666 54.095 54.840 -0.133 0.000 0.828 75 L CB 0.304 42.245 42.059 -0.197 0.000 1.106 75 L HN 0.693 nan 8.230 nan 0.000 0.467 76 R N 2.004 122.441 120.500 -0.105 0.000 2.127 76 R HA -0.140 4.200 4.340 -0.000 0.000 0.219 76 R C 1.859 178.126 176.300 -0.055 0.000 1.133 76 R CA 1.441 57.499 56.100 -0.071 0.000 0.890 76 R CB -0.565 29.694 30.300 -0.068 0.000 0.804 76 R HN 0.454 nan 8.270 nan 0.000 0.443 77 K N 0.618 120.984 120.400 -0.057 0.000 2.211 77 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 77 K C 1.773 178.356 176.600 -0.029 0.000 1.050 77 K CA 1.488 57.753 56.287 -0.036 0.000 0.945 77 K CB -0.224 32.258 32.500 -0.030 0.000 0.732 77 K HN 0.125 nan 8.250 nan 0.000 0.451 78 N N -0.190 118.484 118.700 -0.043 0.000 2.109 78 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 78 N C -0.623 174.880 175.510 -0.012 0.000 1.034 78 N CA 1.517 54.554 53.050 -0.023 0.000 0.846 78 N CB 0.169 38.631 38.487 -0.042 0.000 1.010 78 N HN 0.079 nan 8.380 nan 0.000 0.425 79 S N -0.458 115.227 115.700 -0.025 0.000 3.963 79 S HA -0.091 4.379 4.470 -0.000 0.000 0.438 79 S C -1.201 173.403 174.600 0.006 0.000 0.879 79 S CA 0.273 58.466 58.200 -0.011 0.000 1.262 79 S CB -1.121 62.077 63.200 -0.004 0.000 0.850 79 S HN 0.393 nan 8.310 nan 0.000 0.570 80 K N 0.938 121.343 120.400 0.008 0.000 2.395 80 K HA 0.485 4.805 4.320 -0.000 0.000 0.247 80 K C -0.110 176.517 176.600 0.046 0.000 0.973 80 K CA -1.175 55.134 56.287 0.038 0.000 0.828 80 K CB 1.388 33.927 32.500 0.065 0.000 1.272 80 K HN 0.322 nan 8.250 nan 0.000 0.439 81 K N 1.113 121.552 120.400 0.065 0.000 2.312 81 K HA 0.398 4.718 4.320 -0.000 0.000 0.287 81 K C -0.225 176.449 176.600 0.122 0.000 1.062 81 K CA 0.126 56.457 56.287 0.074 0.000 0.934 81 K CB 0.413 32.952 32.500 0.065 0.000 1.027 81 K HN 0.462 nan 8.250 nan 0.000 0.478 82 I N 2.184 122.835 120.570 0.135 0.000 2.530 82 I HA 0.429 4.599 4.170 -0.000 0.000 0.297 82 I C -0.717 175.539 176.117 0.232 0.000 1.011 82 I CA -1.351 60.092 61.300 0.239 0.000 1.107 82 I CB 2.190 40.324 38.000 0.223 0.000 1.285 82 I HN 0.907 nan 8.210 nan 0.000 0.436 83 A N 5.465 128.460 122.820 0.291 0.000 2.249 83 A HA 0.808 5.127 4.320 -0.000 0.000 0.314 83 A C -0.487 177.269 177.584 0.287 0.000 1.290 83 A CA -0.365 51.795 52.037 0.205 0.000 0.893 83 A CB 0.593 19.666 19.000 0.123 0.000 1.165 83 A HN 0.730 nan 8.150 nan 0.000 0.530 84 A N 2.544 125.510 122.820 0.243 0.000 2.335 84 A HA 0.624 4.943 4.320 -0.000 0.000 0.304 84 A C -0.809 176.912 177.584 0.228 0.000 1.118 84 A CA -0.476 51.733 52.037 0.285 0.000 0.757 84 A CB 0.451 19.607 19.000 0.261 0.000 1.188 84 A HN 1.130 nan 8.150 nan 0.000 0.460 85 F N 4.001 124.008 119.950 0.094 0.000 2.472 85 F HA 0.462 4.989 4.527 -0.000 0.000 0.364 85 F C -0.006 175.821 175.800 0.045 0.000 1.090 85 F CA -0.139 57.891 58.000 0.049 0.000 1.188 85 F CB 0.902 39.917 39.000 0.025 0.000 1.105 85 F HN 0.330 nan 8.300 nan 0.000 0.536 86 V N 9.710 129.398 119.914 -0.378 0.000 2.432 86 V HA 0.188 4.307 4.120 -0.000 0.000 0.271 86 V C -1.462 174.402 176.094 -0.382 0.000 1.046 86 V CA -1.417 60.737 62.300 -0.243 0.000 0.945 86 V CB 0.344 32.023 31.823 -0.241 0.000 0.992 86 V HN 0.711 nan 8.190 nan 0.000 0.471 87 P HA -0.071 nan 4.420 nan 0.000 0.316 87 P C 0.734 178.029 177.300 -0.010 0.000 1.413 87 P CA -0.077 63.145 63.100 0.203 0.000 0.828 87 P CB 0.278 32.042 31.700 0.107 0.000 1.787 88 M N -1.437 118.097 119.600 -0.111 0.000 2.010 88 M HA -0.233 4.246 4.480 -0.000 0.000 0.300 88 M C 1.392 177.577 176.300 -0.192 0.000 0.837 88 M CA 0.906 56.043 55.300 -0.273 0.000 0.877 88 M CB -1.068 31.055 32.600 -0.795 0.000 1.249 88 M HN 0.320 nan 8.290 nan 0.000 0.387 89 D N 1.237 121.584 120.400 -0.088 0.000 2.409 89 D HA -0.216 4.423 4.640 -0.000 0.000 0.406 89 D C 1.659 177.957 176.300 -0.003 0.000 1.349 89 D CA 2.925 56.951 54.000 0.043 0.000 1.303 89 D CB -0.459 40.469 40.800 0.214 0.000 1.900 89 D HN 0.866 nan 8.370 nan 0.000 0.612 90 G N -1.196 107.640 108.800 0.060 0.000 2.535 90 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 90 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 90 G C 1.729 176.434 174.900 -0.324 0.000 1.122 90 G CA 0.904 45.931 45.100 -0.122 0.000 0.769 90 G HN 0.514 nan 8.290 nan 0.000 0.549 91 C N 0.063 119.223 119.300 -0.233 0.000 2.288 91 C HA -0.265 4.195 4.460 -0.000 0.000 0.260 91 C C 2.607 177.410 174.990 -0.313 0.000 1.094 91 C CA 1.244 60.106 59.018 -0.260 0.000 1.822 91 C CB -1.199 26.460 27.740 -0.135 0.000 2.004 91 C HN 0.470 nan 8.230 nan 0.000 0.420 92 L N 2.051 123.137 121.223 -0.228 0.000 2.351 92 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 92 L C 1.745 178.513 176.870 -0.169 0.000 1.127 92 L CA 1.754 56.495 54.840 -0.164 0.000 0.786 92 L CB -1.198 40.774 42.059 -0.145 0.000 0.914 92 L HN 0.403 nan 8.230 nan 0.000 0.443 93 N N -1.110 117.402 118.700 -0.312 0.000 2.550 93 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 93 N C 1.216 176.667 175.510 -0.099 0.000 1.110 93 N CA 0.892 53.787 53.050 -0.258 0.000 0.912 93 N CB -0.093 38.194 38.487 -0.333 0.000 0.968 93 N HN 0.367 nan 8.380 nan 0.000 0.448 94 F N 0.419 120.380 119.950 0.018 0.000 2.559 94 F HA 0.284 4.811 4.527 -0.000 0.000 0.286 94 F C 0.980 176.786 175.800 0.010 0.000 1.108 94 F CA -0.562 57.450 58.000 0.019 0.000 1.436 94 F CB -0.658 38.361 39.000 0.033 0.000 1.130 94 F HN -0.163 nan 8.300 nan 0.000 0.584 95 L N 1.493 122.815 121.223 0.166 0.000 2.485 95 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 95 L C 0.405 177.312 176.870 0.061 0.000 1.124 95 L CA -0.505 54.390 54.840 0.092 0.000 0.888 95 L CB -0.289 41.797 42.059 0.046 0.000 1.217 95 L HN -0.006 nan 8.230 nan 0.000 0.464 96 A N 3.782 126.639 122.820 0.061 0.000 2.310 96 A HA 0.298 4.618 4.320 -0.000 0.000 0.299 96 A C 0.070 177.671 177.584 0.028 0.000 1.147 96 A CA -0.582 51.480 52.037 0.042 0.000 0.818 96 A CB 0.593 19.618 19.000 0.042 0.000 1.096 96 A HN 0.716 nan 8.150 nan 0.000 0.495 97 E N 1.355 121.567 120.200 0.020 0.000 2.465 97 E HA 0.053 4.402 4.350 -0.000 0.000 0.260 97 E C 0.283 176.891 176.600 0.014 0.000 0.980 97 E CA 0.871 57.280 56.400 0.015 0.000 0.927 97 E CB -0.164 29.543 29.700 0.011 0.000 0.934 97 E HN 0.800 nan 8.360 nan 0.000 0.459 98 N N 2.112 120.819 118.700 0.012 0.000 2.997 98 N HA -0.160 4.580 4.740 -0.000 0.000 0.214 98 N C -0.895 174.620 175.510 0.008 0.000 0.904 98 N CA 0.492 53.547 53.050 0.008 0.000 1.021 98 N CB -0.538 37.953 38.487 0.007 0.000 1.040 98 N HN 0.531 nan 8.380 nan 0.000 0.573 99 D N 1.485 121.892 120.400 0.012 0.000 2.384 99 D HA 0.120 4.760 4.640 -0.000 0.000 0.244 99 D C 0.393 176.696 176.300 0.006 0.000 1.251 99 D CA 0.513 54.520 54.000 0.012 0.000 0.961 99 D CB 0.533 41.346 40.800 0.021 0.000 1.116 99 D HN 0.126 nan 8.370 nan 0.000 0.484 100 E N -0.067 120.135 120.200 0.002 0.000 2.197 100 E HA 0.391 4.741 4.350 -0.000 0.000 0.281 100 E C -0.982 175.616 176.600 -0.002 0.000 0.995 100 E CA -0.561 55.836 56.400 -0.006 0.000 0.808 100 E CB 1.404 31.097 29.700 -0.012 0.000 1.093 100 E HN 0.038 nan 8.360 nan 0.000 0.394 101 V N 4.061 123.971 119.914 -0.006 0.000 2.823 101 V HA 0.319 4.439 4.120 -0.000 0.000 0.312 101 V C -0.902 175.184 176.094 -0.014 0.000 1.072 101 V CA -0.952 61.350 62.300 0.002 0.000 0.937 101 V CB 1.885 33.720 31.823 0.020 0.000 1.013 101 V HN 0.487 nan 8.190 nan 0.000 0.430 102 L N 5.397 126.616 121.223 -0.007 0.000 2.298 102 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 102 L C -0.290 176.602 176.870 0.036 0.000 1.013 102 L CA -0.144 54.684 54.840 -0.020 0.000 0.824 102 L CB 1.469 43.491 42.059 -0.062 0.000 1.221 102 L HN 0.594 nan 8.230 nan 0.000 0.418 103 V N 2.299 122.267 119.914 0.091 0.000 2.667 103 V HA 1.061 5.181 4.120 -0.000 0.000 0.308 103 V C -0.153 176.223 176.094 0.470 0.000 1.048 103 V CA -0.456 61.983 62.300 0.231 0.000 0.928 103 V CB 1.200 33.145 31.823 0.204 0.000 1.004 103 V HN 0.947 nan 8.190 nan 0.000 0.444 104 A N 2.311 125.383 122.820 0.421 0.000 2.527 104 A HA 0.981 5.301 4.320 -0.000 0.000 0.293 104 A C 0.214 177.951 177.584 0.254 0.000 1.117 104 A CA -0.274 51.991 52.037 0.379 0.000 0.723 104 A CB 1.367 20.654 19.000 0.478 0.000 1.313 104 A HN 1.790 nan 8.150 nan 0.000 0.411 105 G N -0.718 108.141 108.800 0.097 0.000 2.653 105 G HA2 0.537 4.497 3.960 -0.000 0.000 0.265 105 G HA3 0.537 4.497 3.960 -0.000 0.000 0.265 105 G C -0.431 174.485 174.900 0.027 0.000 1.237 105 G CA -0.537 44.617 45.100 0.090 0.000 0.946 105 G HN 0.918 nan 8.290 nan 0.000 0.522 106 L N -0.148 121.046 121.223 -0.049 0.000 2.356 106 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 106 L C 0.799 177.616 176.870 -0.088 0.000 0.996 106 L CA -0.793 54.005 54.840 -0.070 0.000 0.822 106 L CB 1.254 43.245 42.059 -0.113 0.000 1.256 106 L HN 0.890 nan 8.230 nan 0.000 0.413 107 G N 2.185 110.940 108.800 -0.075 0.000 2.528 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 107 G C 0.316 175.155 174.900 -0.101 0.000 0.143 107 G CA 0.265 45.316 45.100 -0.081 0.000 1.122 107 G HN 0.970 nan 8.290 nan 0.000 0.525 108 R N 0.250 120.689 120.500 -0.103 0.000 1.560 108 R HA -0.200 4.140 4.340 -0.000 0.000 0.370 108 R C 0.602 176.823 176.300 -0.131 0.000 1.301 108 R CA 1.179 57.206 56.100 -0.120 0.000 1.302 108 R CB -0.286 29.931 30.300 -0.139 0.000 3.629 108 R HN 1.183 nan 8.270 nan 0.000 0.474 109 Q N 2.971 122.694 119.800 -0.128 0.000 2.348 109 Q HA 0.268 4.607 4.340 -0.000 0.000 0.280 109 Q C 0.937 176.866 176.000 -0.117 0.000 1.239 109 Q CA 1.826 57.550 55.803 -0.131 0.000 0.967 109 Q CB -0.258 28.406 28.738 -0.123 0.000 1.307 109 Q HN 0.717 nan 8.270 nan 0.000 0.441 110 G N 2.885 111.619 108.800 -0.111 0.000 2.953 110 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.109 110 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.109 110 G C -0.899 174.035 174.900 0.058 0.000 1.058 110 G CA -0.531 44.550 45.100 -0.033 0.000 1.189 110 G HN 0.646 nan 8.290 nan 0.000 0.428 111 H N 1.755 120.761 119.070 -0.106 0.000 2.683 111 H HA 0.569 5.125 4.556 -0.000 0.000 0.339 111 H C 0.751 176.003 175.328 -0.126 0.000 1.081 111 H CA -0.197 55.791 56.048 -0.101 0.000 1.432 111 H CB 1.560 31.274 29.762 -0.080 0.000 1.462 111 H HN 0.618 nan 8.280 nan 0.000 0.557 112 A N 3.222 126.030 122.820 -0.020 0.000 2.259 112 A HA 0.284 4.604 4.320 -0.000 0.000 0.278 112 A C 0.220 177.756 177.584 -0.079 0.000 1.107 112 A CA -0.724 51.258 52.037 -0.092 0.000 0.828 112 A CB 0.327 19.260 19.000 -0.112 0.000 1.111 112 A HN 0.527 nan 8.150 nan 0.000 0.498 113 V N 0.959 120.793 119.914 -0.132 0.000 2.814 113 V HA 0.117 4.237 4.120 -0.000 0.000 0.307 113 V C 2.073 178.112 176.094 -0.092 0.000 1.089 113 V CA 0.944 63.166 62.300 -0.129 0.000 1.212 113 V CB 0.066 31.762 31.823 -0.211 0.000 0.912 113 V HN 1.206 nan 8.190 nan 0.000 0.497 114 G N 2.462 111.224 108.800 -0.063 0.000 2.656 114 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.223 114 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.223 114 G C 1.354 176.223 174.900 -0.051 0.000 1.130 114 G CA 1.231 46.302 45.100 -0.048 0.000 0.758 114 G HN 0.908 nan 8.290 nan 0.000 0.608 115 D N 0.182 120.548 120.400 -0.057 0.000 2.084 115 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 115 D C 1.222 177.505 176.300 -0.028 0.000 0.985 115 D CA 0.094 54.072 54.000 -0.038 0.000 0.826 115 D CB -0.123 40.658 40.800 -0.033 0.000 0.978 115 D HN 0.153 nan 8.370 nan 0.000 0.456 116 I N 1.977 122.520 120.570 -0.044 0.000 3.045 116 I HA -0.062 4.107 4.170 -0.000 0.000 0.288 116 I C -1.025 175.077 176.117 -0.025 0.000 1.238 116 I CA -0.829 60.461 61.300 -0.016 0.000 1.396 116 I CB 0.237 38.212 38.000 -0.041 0.000 1.355 116 I HN 0.080 nan 8.210 nan 0.000 0.601 117 P HA 0.111 nan 4.420 nan 0.000 0.201 117 P C 0.665 177.943 177.300 -0.036 0.000 1.189 117 P CA 0.778 63.865 63.100 -0.022 0.000 0.889 117 P CB 0.352 32.049 31.700 -0.006 0.000 0.725 118 G N 0.028 108.814 108.800 -0.024 0.000 3.690 118 G HA2 0.349 4.309 3.960 -0.000 0.000 0.283 118 G HA3 0.349 4.309 3.960 -0.000 0.000 0.283 118 G C -0.059 174.811 174.900 -0.051 0.000 1.057 118 G CA 0.002 45.079 45.100 -0.038 0.000 0.821 118 G HN 0.105 nan 8.290 nan 0.000 0.526 119 V N 0.749 120.634 119.914 -0.048 0.000 2.432 119 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 119 V C 0.813 176.794 176.094 -0.188 0.000 1.043 119 V CA -0.354 61.910 62.300 -0.059 0.000 0.925 119 V CB 1.307 33.157 31.823 0.045 0.000 0.985 119 V HN 0.383 nan 8.190 nan 0.000 0.466 120 R N 2.831 123.086 120.500 -0.408 0.000 2.535 120 R HA 0.348 4.688 4.340 -0.000 0.000 0.323 120 R C -1.002 174.733 176.300 -0.942 0.000 0.979 120 R CA 0.054 55.725 56.100 -0.715 0.000 1.120 120 R CB 0.580 30.308 30.300 -0.954 0.000 1.306 120 R HN 0.535 nan 8.270 nan 0.000 0.540 121 F N 0.546 120.523 119.950 0.045 0.000 2.603 121 F HA 0.460 4.987 4.527 -0.000 0.000 0.317 121 F C -0.003 175.875 175.800 0.130 0.000 1.066 121 F CA -1.389 56.655 58.000 0.074 0.000 0.941 121 F CB 1.484 40.570 39.000 0.143 0.000 1.291 121 F HN -0.347 nan 8.300 nan 0.000 0.472 122 K N 0.901 121.520 120.400 0.364 0.000 2.203 122 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 122 K C -1.790 174.964 176.600 0.256 0.000 0.944 122 K CA -0.628 55.829 56.287 0.282 0.000 0.829 122 K CB 1.978 34.595 32.500 0.196 0.000 1.125 122 K HN 0.503 nan 8.250 nan 0.000 0.430 123 V N 4.390 124.428 119.914 0.207 0.000 2.370 123 V HA 0.170 4.290 4.120 -0.000 0.000 0.283 123 V C 0.477 176.634 176.094 0.106 0.000 1.023 123 V CA -0.502 61.883 62.300 0.141 0.000 0.857 123 V CB 1.399 33.285 31.823 0.106 0.000 0.985 123 V HN 0.742 nan 8.190 nan 0.000 0.443 124 V N 2.437 122.396 119.914 0.075 0.000 3.635 124 V HA 0.197 4.317 4.120 -0.000 0.000 0.266 124 V C 0.372 176.482 176.094 0.026 0.000 1.316 124 V CA 0.272 62.598 62.300 0.043 0.000 1.060 124 V CB 0.676 32.502 31.823 0.006 0.000 0.820 124 V HN 0.829 nan 8.190 nan 0.000 0.447 125 C N 0.080 119.394 119.300 0.023 0.000 2.686 125 C HA 0.721 5.181 4.460 -0.000 0.000 0.318 125 C C -0.310 174.695 174.990 0.027 0.000 1.160 125 C CA -0.777 58.251 59.018 0.016 0.000 1.396 125 C CB 1.865 29.596 27.740 -0.013 0.000 1.924 125 C HN 0.122 nan 8.230 nan 0.000 0.471 126 V N 3.538 123.471 119.914 0.031 0.000 2.350 126 V HA 0.436 4.556 4.120 -0.000 0.000 0.285 126 V C 0.120 176.221 176.094 0.013 0.000 1.014 126 V CA -0.622 61.699 62.300 0.036 0.000 0.831 126 V CB 1.177 33.043 31.823 0.071 0.000 1.000 126 V HN 1.014 nan 8.190 nan 0.000 0.433 127 K N 3.267 123.671 120.400 0.008 0.000 3.069 127 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 127 K C 0.889 177.483 176.600 -0.009 0.000 1.082 127 K CA 0.654 56.940 56.287 -0.002 0.000 0.782 127 K CB -1.501 30.996 32.500 -0.004 0.000 1.230 127 K HN 1.644 nan 8.250 nan 0.000 0.488 128 G N 0.421 109.215 108.800 -0.010 0.000 2.298 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 128 G C -0.083 174.807 174.900 -0.017 0.000 1.075 128 G CA 0.368 45.459 45.100 -0.015 0.000 0.960 128 G HN 0.426 nan 8.290 nan 0.000 0.502 129 I N 1.131 121.693 120.570 -0.014 0.000 2.503 129 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 129 I C 0.808 176.922 176.117 -0.005 0.000 1.059 129 I CA -0.592 60.696 61.300 -0.019 0.000 1.081 129 I CB 1.751 39.728 38.000 -0.038 0.000 1.210 129 I HN 0.375 nan 8.210 nan 0.000 0.450 130 S N 5.614 121.313 115.700 -0.001 0.000 2.642 130 S HA 0.044 4.514 4.470 -0.000 0.000 0.308 130 S C 1.175 175.801 174.600 0.042 0.000 1.255 130 S CA -0.205 58.005 58.200 0.015 0.000 1.057 130 S CB 0.756 63.965 63.200 0.015 0.000 0.785 130 S HN 0.624 nan 8.310 nan 0.000 0.500 131 L N 3.008 124.274 121.223 0.071 0.000 1.989 131 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 131 L C 2.686 179.657 176.870 0.169 0.000 1.071 131 L CA 1.636 56.556 54.840 0.134 0.000 0.749 131 L CB -0.585 41.550 42.059 0.127 0.000 0.890 131 L HN 0.796 nan 8.230 nan 0.000 0.431 132 L N -0.218 121.083 121.223 0.129 0.000 2.034 132 L HA -0.346 3.994 4.340 -0.000 0.000 0.217 132 L C 2.726 179.711 176.870 0.192 0.000 1.077 132 L CA 1.810 56.754 54.840 0.173 0.000 0.769 132 L CB -0.376 41.748 42.059 0.109 0.000 0.890 132 L HN 0.343 nan 8.230 nan 0.000 0.435 133 A N -0.218 122.663 122.820 0.102 0.000 1.908 133 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 133 A C 2.076 179.672 177.584 0.020 0.000 1.181 133 A CA 1.920 53.986 52.037 0.049 0.000 0.627 133 A CB -0.768 18.237 19.000 0.008 0.000 0.818 133 A HN 0.548 nan 8.150 nan 0.000 0.445 134 L N -2.301 118.922 121.223 0.000 0.000 2.376 134 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 134 L C 2.302 179.227 176.870 0.092 0.000 1.133 134 L CA 0.619 55.335 54.840 -0.207 0.000 0.816 134 L CB -0.366 41.385 42.059 -0.513 0.000 0.933 134 L HN 0.465 nan 8.230 nan 0.000 0.449 135 F N 1.069 121.116 119.950 0.161 0.000 2.367 135 F HA 0.020 4.546 4.527 -0.000 0.000 0.298 135 F C 1.080 176.961 175.800 0.135 0.000 1.094 135 F CA 0.575 58.718 58.000 0.239 0.000 1.409 135 F CB 0.177 39.279 39.000 0.170 0.000 1.064 135 F HN -0.171 nan 8.300 nan 0.000 0.528 136 K N -0.007 120.415 120.400 0.037 0.000 2.316 136 K HA 0.309 4.629 4.320 -0.000 0.000 0.267 136 K C 1.203 177.767 176.600 -0.060 0.000 1.025 136 K CA 0.071 56.312 56.287 -0.076 0.000 0.896 136 K CB 1.075 33.581 32.500 0.010 0.000 1.124 136 K HN 0.154 nan 8.250 nan 0.000 0.451 137 G N 3.398 112.146 108.800 -0.087 0.000 2.732 137 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.222 137 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.222 137 G C 0.983 175.854 174.900 -0.049 0.000 1.203 137 G CA 0.900 45.962 45.100 -0.062 0.000 0.780 137 G HN 0.595 nan 8.290 nan 0.000 0.621 138 K N 0.454 120.831 120.400 -0.039 0.000 2.640 138 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 138 K C 1.960 178.545 176.600 -0.025 0.000 1.036 138 K CA 0.599 56.869 56.287 -0.028 0.000 0.962 138 K CB 0.078 32.566 32.500 -0.020 0.000 0.791 138 K HN 0.275 nan 8.250 nan 0.000 0.491 139 K N 0.790 121.172 120.400 -0.030 0.000 2.253 139 K HA 0.191 4.511 4.320 -0.000 0.000 0.225 139 K C 0.390 176.964 176.600 -0.042 0.000 1.037 139 K CA 0.813 57.085 56.287 -0.026 0.000 0.928 139 K CB 0.362 32.857 32.500 -0.010 0.000 1.057 139 K HN 0.039 nan 8.250 nan 0.000 0.462 140 E N -0.017 120.142 120.200 -0.068 0.000 2.407 140 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 140 E C -1.541 174.966 176.600 -0.155 0.000 1.012 140 E CA -0.691 55.655 56.400 -0.090 0.000 0.800 140 E CB 2.967 32.622 29.700 -0.075 0.000 1.276 140 E HN 0.158 nan 8.360 nan 0.000 0.452 141 K N 0.933 121.246 120.400 -0.145 0.000 2.610 141 K HA 0.557 4.876 4.320 -0.000 0.000 0.267 141 K C -1.298 175.232 176.600 -0.117 0.000 0.943 141 K CA -0.969 55.205 56.287 -0.190 0.000 0.862 141 K CB 2.003 34.391 32.500 -0.188 0.000 1.376 141 K HN 0.372 nan 8.250 nan 0.000 0.412 142 R N 0.000 120.434 120.500 -0.110 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 142 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535