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 3kkp_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPTYKLVVVG DGGVGKSALT IQFFQKIFVD DYDPTIEDSY LKHTEIDNQW DATA SEQUENCE AILDVLDTAG QEEFSAMREQ YMRTGDGFLI VYSVTDKASF EHVDRFHQLI DATA SEQUENCE LRVKDRESFP MILVANKVDL MHLRKVTRDQ GKEMATKYNI PYIETSAKDP DATA SEQUENCE PLNVDKTFHD LVRVIRQQ 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.832 176.870 -0.063 0.000 1.165 11 L CA 0.000 54.846 54.840 0.011 0.000 0.813 11 L CB 0.000 42.092 42.059 0.055 0.000 0.961 12 P HA 0.314 nan 4.420 nan 0.000 0.274 12 P C -0.891 176.177 177.300 -0.387 0.000 1.231 12 P CA -0.174 62.749 63.100 -0.295 0.000 0.790 12 P CB 1.084 32.514 31.700 -0.449 0.000 0.951 13 T N 2.117 116.444 114.554 -0.379 0.000 2.771 13 T HA 0.360 4.697 4.350 -0.022 0.000 0.281 13 T C -0.710 173.759 174.700 -0.386 0.000 0.982 13 T CA -0.040 61.883 62.100 -0.294 0.000 0.978 13 T CB 0.119 68.901 68.868 -0.144 0.000 0.930 13 T HN 0.174 nan 8.240 nan 0.000 0.447 14 Y N 2.215 122.518 120.300 0.005 0.000 2.342 14 Y HA 0.371 4.908 4.550 -0.021 0.000 0.338 14 Y C 0.784 176.691 175.900 0.010 0.000 0.965 14 Y CA -1.046 57.058 58.100 0.006 0.000 1.159 14 Y CB 0.931 39.397 38.460 0.011 0.000 1.157 14 Y HN 0.339 nan 8.280 nan 0.000 0.486 15 K N 5.343 125.811 120.400 0.113 0.000 2.284 15 K HA 0.416 4.723 4.320 -0.022 0.000 0.287 15 K C -1.034 175.565 176.600 -0.000 0.000 1.081 15 K CA -0.176 56.133 56.287 0.036 0.000 0.910 15 K CB 0.563 33.052 32.500 -0.018 0.000 1.088 15 K HN 0.586 nan 8.250 nan 0.000 0.478 16 L N 3.765 125.006 121.223 0.030 0.000 2.287 16 L HA 0.420 4.747 4.340 -0.022 0.000 0.287 16 L C -0.391 176.460 176.870 -0.032 0.000 1.022 16 L CA -1.184 53.658 54.840 0.002 0.000 0.814 16 L CB 1.467 43.618 42.059 0.154 0.000 1.217 16 L HN 0.214 nan 8.230 nan 0.000 0.420 17 V N 4.119 123.926 119.914 -0.178 0.000 2.435 17 V HA 0.384 4.491 4.120 -0.022 0.000 0.290 17 V C 0.078 176.219 176.094 0.079 0.000 1.030 17 V CA -0.679 61.579 62.300 -0.070 0.000 0.881 17 V CB 2.198 33.929 31.823 -0.153 0.000 0.983 17 V HN 0.432 nan 8.190 nan 0.000 0.445 18 V N 6.034 126.027 119.914 0.132 0.000 2.347 18 V HA 0.603 4.710 4.120 -0.022 0.000 0.280 18 V C 0.040 176.191 176.094 0.095 0.000 1.021 18 V CA -0.412 61.943 62.300 0.092 0.000 0.847 18 V CB 1.432 33.306 31.823 0.085 0.000 0.990 18 V HN 0.764 nan 8.190 nan 0.000 0.444 19 V N 1.987 121.905 119.914 0.005 0.000 3.113 19 V HA 1.167 5.274 4.120 -0.022 0.000 0.316 19 V C 0.089 175.885 176.094 -0.496 0.000 1.125 19 V CA -0.125 62.064 62.300 -0.185 0.000 1.026 19 V CB 1.650 33.371 31.823 -0.170 0.000 1.080 19 V HN 1.510 nan 8.190 nan 0.000 0.444 20 G N 0.606 108.827 108.800 -0.965 0.000 2.333 20 G HA2 0.274 4.221 3.960 -0.022 0.000 0.330 20 G HA3 0.274 4.221 3.960 -0.022 0.000 0.330 20 G C -1.577 173.217 174.900 -0.177 0.000 1.465 20 G CA -0.565 44.051 45.100 -0.808 0.000 0.996 20 G HN 0.969 nan 8.290 nan 0.000 0.655 21 D N -0.203 120.304 120.400 0.178 0.000 2.362 21 D HA 0.454 5.081 4.640 -0.022 0.000 0.238 21 D C 1.415 177.809 176.300 0.158 0.000 1.212 21 D CA 1.240 55.407 54.000 0.278 0.000 0.902 21 D CB 0.461 41.455 40.800 0.323 0.000 1.180 21 D HN 0.825 nan 8.370 nan 0.000 0.445 22 G N -0.822 108.060 108.800 0.137 0.000 2.321 22 G HA2 0.351 4.298 3.960 -0.022 0.000 0.237 22 G HA3 0.351 4.298 3.960 -0.022 0.000 0.237 22 G C 1.067 176.027 174.900 0.100 0.000 1.282 22 G CA 0.068 45.227 45.100 0.100 0.000 0.886 22 G HN 0.803 nan 8.290 nan 0.000 0.528 23 G N -0.025 108.826 108.800 0.085 0.000 2.179 23 G HA2 -0.232 3.714 3.960 -0.022 0.000 0.260 23 G HA3 -0.232 3.714 3.960 -0.022 0.000 0.260 23 G C 1.269 176.218 174.900 0.082 0.000 0.977 23 G CA 0.916 46.063 45.100 0.079 0.000 0.641 23 G HN 1.990 nan 8.290 nan 0.000 0.533 24 V N -2.271 117.694 119.914 0.085 0.000 3.041 24 V HA 0.519 4.626 4.120 -0.022 0.000 0.260 24 V C 1.903 178.027 176.094 0.050 0.000 1.105 24 V CA 1.671 64.018 62.300 0.079 0.000 1.125 24 V CB -0.199 31.678 31.823 0.091 0.000 0.730 24 V HN 2.291 nan 8.190 nan 0.000 0.479 25 G N 0.238 109.066 108.800 0.047 0.000 2.151 25 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.156 25 G HA3 -0.196 3.751 3.960 -0.022 0.000 0.156 25 G C 0.466 175.383 174.900 0.029 0.000 1.017 25 G CA 0.286 45.412 45.100 0.043 0.000 0.686 25 G HN 0.478 nan 8.290 nan 0.000 0.503 26 K N 0.359 120.774 120.400 0.026 0.000 2.009 26 K HA -0.058 4.248 4.320 -0.022 0.000 0.210 26 K C 2.619 179.240 176.600 0.035 0.000 1.049 26 K CA 1.792 58.096 56.287 0.027 0.000 0.929 26 K CB -0.239 32.282 32.500 0.035 0.000 0.714 26 K HN 0.313 nan 8.250 nan 0.000 0.440 27 S N 0.901 116.619 115.700 0.030 0.000 2.383 27 S HA -0.127 4.330 4.470 -0.022 0.000 0.227 27 S C 2.152 176.731 174.600 -0.035 0.000 1.026 27 S CA 1.134 59.335 58.200 0.001 0.000 0.981 27 S CB -0.246 62.975 63.200 0.035 0.000 0.818 27 S HN 0.432 nan 8.310 nan 0.000 0.472 28 A N 1.588 124.396 122.820 -0.020 0.000 1.908 28 A HA -0.054 4.253 4.320 -0.022 0.000 0.218 28 A C 2.120 179.743 177.584 0.065 0.000 1.181 28 A CA 1.255 53.287 52.037 -0.010 0.000 0.627 28 A CB -0.774 18.249 19.000 0.038 0.000 0.818 28 A HN 0.451 nan 8.150 nan 0.000 0.445 29 L N -0.848 120.427 121.223 0.086 0.000 2.046 29 L HA -0.163 4.164 4.340 -0.022 0.000 0.208 29 L C 2.826 179.832 176.870 0.226 0.000 1.077 29 L CA 1.781 56.715 54.840 0.156 0.000 0.747 29 L CB -0.889 41.238 42.059 0.114 0.000 0.896 29 L HN 0.356 nan 8.230 nan 0.000 0.432 30 T N 0.108 114.741 114.554 0.132 0.000 2.708 30 T HA -0.141 4.196 4.350 -0.022 0.000 0.266 30 T C 1.904 176.564 174.700 -0.068 0.000 1.037 30 T CA 1.421 63.515 62.100 -0.011 0.000 1.146 30 T CB -0.215 68.465 68.868 -0.314 0.000 0.865 30 T HN 0.182 nan 8.240 nan 0.000 0.435 31 I N 0.857 121.339 120.570 -0.148 0.000 2.315 31 I HA -0.166 3.991 4.170 -0.022 0.000 0.248 31 I C 2.803 178.886 176.117 -0.057 0.000 1.117 31 I CA 1.035 62.225 61.300 -0.184 0.000 1.404 31 I CB -0.325 37.431 38.000 -0.406 0.000 1.071 31 I HN 0.171 nan 8.210 nan 0.000 0.419 32 Q N 1.021 120.834 119.800 0.022 0.000 2.050 32 Q HA -0.250 4.077 4.340 -0.022 0.000 0.202 32 Q C 2.104 178.141 176.000 0.061 0.000 0.980 32 Q CA 1.968 57.814 55.803 0.071 0.000 0.840 32 Q CB -0.590 28.222 28.738 0.124 0.000 0.898 32 Q HN 0.521 nan 8.270 nan 0.000 0.424 33 F N -1.017 118.848 119.950 -0.142 0.000 2.095 33 F HA -0.219 4.295 4.527 -0.021 0.000 0.298 33 F C 1.263 176.802 175.800 -0.434 0.000 1.104 33 F CA 1.371 59.149 58.000 -0.370 0.000 1.232 33 F CB -0.038 38.490 39.000 -0.786 0.000 0.987 33 F HN 0.151 nan 8.300 nan 0.000 0.475 34 F N -0.478 119.311 119.950 -0.268 0.000 2.262 34 F HA -0.022 4.491 4.527 -0.023 0.000 0.292 34 F C 2.118 177.842 175.800 -0.128 0.000 1.081 34 F CA 0.599 58.447 58.000 -0.254 0.000 1.355 34 F CB -0.320 38.653 39.000 -0.045 0.000 1.069 34 F HN -0.092 nan 8.300 nan 0.000 0.506 35 Q N 0.039 119.898 119.800 0.098 0.000 2.281 35 Q HA 0.109 4.436 4.340 -0.022 0.000 0.215 35 Q C 0.104 176.134 176.000 0.049 0.000 0.867 35 Q CA 0.150 56.003 55.803 0.082 0.000 0.940 35 Q CB 0.351 29.134 28.738 0.074 0.000 1.111 35 Q HN 0.325 nan 8.270 nan 0.000 0.513 36 K N 0.570 120.979 120.400 0.016 0.000 3.071 36 K HA -0.183 4.124 4.320 -0.022 0.000 0.265 36 K C -0.286 176.352 176.600 0.063 0.000 1.060 36 K CA 0.466 56.769 56.287 0.026 0.000 0.767 36 K CB -1.615 30.890 32.500 0.009 0.000 1.241 36 K HN 0.288 nan 8.250 nan 0.000 0.486 37 I N -0.617 120.000 120.570 0.078 0.000 2.894 37 I HA 0.467 4.623 4.170 -0.022 0.000 0.302 37 I C -0.750 175.470 176.117 0.172 0.000 1.188 37 I CA -1.382 59.997 61.300 0.132 0.000 1.014 37 I CB 1.231 39.331 38.000 0.166 0.000 1.242 37 I HN -0.041 nan 8.210 nan 0.000 0.430 38 F N 5.635 125.609 119.950 0.041 0.000 2.399 38 F HA 0.246 4.759 4.527 -0.023 0.000 0.342 38 F C 0.840 176.681 175.800 0.067 0.000 1.106 38 F CA 0.046 58.068 58.000 0.038 0.000 1.196 38 F CB 1.587 40.611 39.000 0.040 0.000 1.163 38 F HN 0.309 nan 8.300 nan 0.000 0.547 39 V N 4.473 124.041 119.914 -0.576 0.000 2.380 39 V HA -0.313 3.793 4.120 -0.022 0.000 0.251 39 V C 1.587 177.519 176.094 -0.269 0.000 1.063 39 V CA 2.772 64.844 62.300 -0.380 0.000 1.055 39 V CB -0.430 31.164 31.823 -0.381 0.000 0.657 39 V HN 0.853 nan 8.190 nan 0.000 0.455 40 D N 0.040 120.133 120.400 -0.511 0.000 2.182 40 D HA -0.126 4.501 4.640 -0.022 0.000 0.201 40 D C 1.643 177.956 176.300 0.022 0.000 0.986 40 D CA 1.551 55.460 54.000 -0.152 0.000 0.847 40 D CB -0.285 40.499 40.800 -0.027 0.000 0.942 40 D HN 0.558 nan 8.370 nan 0.000 0.467 41 D N -1.247 119.205 120.400 0.086 0.000 2.349 41 D HA -0.048 4.579 4.640 -0.022 0.000 0.214 41 D C 0.176 176.570 176.300 0.158 0.000 1.063 41 D CA -0.133 53.948 54.000 0.135 0.000 0.847 41 D CB 0.011 40.917 40.800 0.178 0.000 0.933 41 D HN 0.224 nan 8.370 nan 0.000 0.513 42 Y N 1.840 122.145 120.300 0.007 0.000 2.309 42 Y HA 0.255 4.792 4.550 -0.021 0.000 0.327 42 Y C -0.235 175.674 175.900 0.015 0.000 1.172 42 Y CA -0.886 57.225 58.100 0.019 0.000 1.280 42 Y CB 0.897 39.366 38.460 0.015 0.000 1.234 42 Y HN -0.302 nan 8.280 nan 0.000 0.512 43 D N 7.717 127.817 120.400 -0.499 0.000 2.454 43 D HA 0.289 4.916 4.640 -0.022 0.000 0.225 43 D C -2.065 173.737 176.300 -0.830 0.000 1.081 43 D CA -2.436 51.282 54.000 -0.469 0.000 0.864 43 D CB 1.354 42.005 40.800 -0.248 0.000 1.040 43 D HN 0.382 nan 8.370 nan 0.000 0.517 44 P HA -0.030 nan 4.420 nan 0.000 0.242 44 P C 1.116 178.282 177.300 -0.224 0.000 1.197 44 P CA 0.237 63.074 63.100 -0.438 0.000 0.765 44 P CB 0.342 32.001 31.700 -0.068 0.000 0.936 45 T N 1.911 116.341 114.554 -0.206 0.000 2.653 45 T HA -0.170 4.167 4.350 -0.022 0.000 0.268 45 T C 1.590 176.227 174.700 -0.105 0.000 1.035 45 T CA 1.760 63.786 62.100 -0.123 0.000 1.154 45 T CB -0.680 68.124 68.868 -0.106 0.000 0.862 45 T HN 0.369 nan 8.240 nan 0.000 0.441 46 I N 0.818 121.313 120.570 -0.125 0.000 3.858 46 I HA 0.336 4.493 4.170 -0.022 0.000 0.325 46 I C 0.492 176.570 176.117 -0.066 0.000 1.403 46 I CA -0.671 60.581 61.300 -0.081 0.000 1.169 46 I CB -0.529 37.432 38.000 -0.065 0.000 1.077 46 I HN 0.218 nan 8.210 nan 0.000 0.403 47 E N 1.028 121.185 120.200 -0.072 0.000 2.404 47 E HA 0.225 4.562 4.350 -0.022 0.000 0.261 47 E C -0.959 175.579 176.600 -0.103 0.000 1.074 47 E CA -0.351 56.016 56.400 -0.055 0.000 0.917 47 E CB 0.997 30.683 29.700 -0.024 0.000 0.965 47 E HN 0.265 nan 8.360 nan 0.000 0.433 48 D N 0.539 120.842 120.400 -0.163 0.000 2.801 48 D HA 0.170 4.797 4.640 -0.022 0.000 0.277 48 D C -0.475 175.608 176.300 -0.362 0.000 1.125 48 D CA -0.440 53.444 54.000 -0.193 0.000 1.102 48 D CB 1.302 42.025 40.800 -0.130 0.000 1.400 48 D HN 0.594 nan 8.370 nan 0.000 0.601 49 S N -0.668 114.845 115.700 -0.313 0.000 2.589 49 S HA 0.173 4.630 4.470 -0.022 0.000 0.265 49 S C -0.363 173.910 174.600 -0.546 0.000 1.342 49 S CA -0.210 57.745 58.200 -0.408 0.000 1.005 49 S CB -0.003 63.068 63.200 -0.215 0.000 0.909 49 S HN 0.333 nan 8.310 nan 0.000 0.555 50 Y N 1.400 121.439 120.300 -0.436 0.000 2.650 50 Y HA 0.554 5.092 4.550 -0.020 0.000 0.343 50 Y C 0.040 175.483 175.900 -0.762 0.000 1.078 50 Y CA -0.541 56.948 58.100 -1.018 0.000 1.356 50 Y CB 0.302 37.950 38.460 -1.353 0.000 1.204 50 Y HN 0.550 nan 8.280 nan 0.000 0.508 51 L N 5.531 126.619 121.223 -0.225 0.000 2.436 51 L HA 0.609 4.936 4.340 -0.022 0.000 0.268 51 L C -1.267 175.814 176.870 0.351 0.000 0.974 51 L CA -0.644 54.274 54.840 0.130 0.000 0.826 51 L CB 1.653 43.736 42.059 0.040 0.000 1.291 51 L HN 0.570 nan 8.230 nan 0.000 0.406 52 K N 1.283 121.923 120.400 0.400 0.000 2.508 52 K HA 0.577 4.883 4.320 -0.022 0.000 0.260 52 K C -1.607 175.108 176.600 0.192 0.000 0.949 52 K CA -0.934 55.529 56.287 0.294 0.000 0.834 52 K CB 1.671 34.245 32.500 0.124 0.000 1.365 52 K HN 0.475 nan 8.250 nan 0.000 0.437 53 H N 0.076 119.249 119.070 0.172 0.000 2.517 53 H HA 0.500 5.043 4.556 -0.022 0.000 0.317 53 H C -0.803 174.714 175.328 0.314 0.000 1.080 53 H CA -0.079 56.130 56.048 0.267 0.000 1.301 53 H CB 2.013 31.935 29.762 0.267 0.000 1.425 53 H HN 0.703 nan 8.280 nan 0.000 0.471 54 T N 1.766 116.494 114.554 0.291 0.000 2.889 54 T HA 0.231 4.568 4.350 -0.022 0.000 0.315 54 T C -1.287 173.051 174.700 -0.603 0.000 1.291 54 T CA -0.876 61.138 62.100 -0.143 0.000 1.028 54 T CB 1.333 70.136 68.868 -0.108 0.000 1.235 54 T HN 0.698 nan 8.240 nan 0.000 0.491 55 E N 3.014 122.535 120.200 -1.133 0.000 2.134 55 E HA 0.585 4.921 4.350 -0.022 0.000 0.278 55 E C -1.006 175.206 176.600 -0.645 0.000 0.959 55 E CA -0.515 55.174 56.400 -1.185 0.000 0.783 55 E CB 0.621 29.372 29.700 -1.582 0.000 1.095 55 E HN 0.494 nan 8.360 nan 0.000 0.399 56 I N 4.278 124.563 120.570 -0.476 0.000 2.439 56 I HA 0.162 4.319 4.170 -0.022 0.000 0.285 56 I C -0.723 175.262 176.117 -0.220 0.000 1.021 56 I CA -0.705 60.367 61.300 -0.381 0.000 1.091 56 I CB 1.763 39.514 38.000 -0.415 0.000 1.242 56 I HN 0.591 nan 8.210 nan 0.000 0.439 57 D N 5.387 125.691 120.400 -0.160 0.000 2.689 57 D HA -0.223 4.404 4.640 -0.022 0.000 0.237 57 D C 0.134 176.386 176.300 -0.080 0.000 1.148 57 D CA 0.810 54.753 54.000 -0.095 0.000 0.656 57 D CB -0.957 39.799 40.800 -0.072 0.000 1.050 57 D HN 0.834 nan 8.370 nan 0.000 0.426 58 N N -0.969 117.667 118.700 -0.106 0.000 2.741 58 N HA -0.254 4.473 4.740 -0.022 0.000 0.251 58 N C -0.544 174.953 175.510 -0.021 0.000 1.112 58 N CA 1.086 54.100 53.050 -0.060 0.000 0.750 58 N CB -0.898 37.583 38.487 -0.010 0.000 1.119 58 N HN 0.612 nan 8.380 nan 0.000 0.561 59 Q N -0.497 119.259 119.800 -0.073 0.000 2.303 59 Q HA 0.296 4.623 4.340 -0.022 0.000 0.267 59 Q C -0.848 175.147 176.000 -0.009 0.000 1.011 59 Q CA -0.528 55.287 55.803 0.021 0.000 0.740 59 Q CB 0.919 29.677 28.738 0.033 0.000 1.250 59 Q HN 0.176 nan 8.270 nan 0.000 0.458 60 W N 1.874 123.191 121.300 0.029 0.000 2.190 60 W HA 0.488 5.135 4.660 -0.021 0.000 0.330 60 W C 0.341 176.893 176.519 0.055 0.000 1.299 60 W CA 0.226 57.594 57.345 0.038 0.000 1.215 60 W CB 0.843 30.331 29.460 0.047 0.000 1.147 60 W HN 0.629 nan 8.180 nan 0.000 0.563 61 A N 3.256 126.247 122.820 0.285 0.000 2.594 61 A HA 0.788 5.095 4.320 -0.022 0.000 0.291 61 A C -1.537 176.123 177.584 0.127 0.000 1.105 61 A CA -0.903 51.258 52.037 0.207 0.000 0.694 61 A CB 1.058 20.262 19.000 0.341 0.000 1.291 61 A HN 0.499 nan 8.150 nan 0.000 0.410 62 I N 1.024 121.591 120.570 -0.005 0.000 2.321 62 I HA 0.344 4.500 4.170 -0.022 0.000 0.291 62 I C -1.178 174.974 176.117 0.058 0.000 0.998 62 I CA -0.559 60.672 61.300 -0.114 0.000 1.227 62 I CB 1.400 39.234 38.000 -0.277 0.000 1.368 62 I HN 0.367 nan 8.210 nan 0.000 0.466 63 L N 6.251 127.559 121.223 0.141 0.000 2.287 63 L HA 0.392 4.719 4.340 -0.022 0.000 0.287 63 L C -0.322 176.712 176.870 0.273 0.000 1.022 63 L CA -0.087 54.906 54.840 0.256 0.000 0.814 63 L CB 1.065 43.319 42.059 0.324 0.000 1.217 63 L HN 0.423 nan 8.230 nan 0.000 0.420 64 D N 2.978 123.498 120.400 0.201 0.000 2.453 64 D HA 0.359 4.986 4.640 -0.022 0.000 0.238 64 D C -1.094 175.285 176.300 0.132 0.000 1.088 64 D CA -0.225 53.850 54.000 0.126 0.000 0.854 64 D CB 1.460 42.280 40.800 0.033 0.000 1.076 64 D HN 0.122 nan 8.370 nan 0.000 0.533 65 V N 5.063 125.075 119.914 0.163 0.000 2.394 65 V HA 0.369 4.476 4.120 -0.022 0.000 0.282 65 V C 0.232 176.353 176.094 0.045 0.000 1.031 65 V CA -0.670 61.728 62.300 0.163 0.000 0.881 65 V CB 1.487 33.501 31.823 0.318 0.000 0.982 65 V HN 0.450 nan 8.190 nan 0.000 0.451 66 L N 4.299 125.500 121.223 -0.037 0.000 2.294 66 L HA 0.493 4.820 4.340 -0.022 0.000 0.283 66 L C -0.541 176.365 176.870 0.060 0.000 1.015 66 L CA -0.445 54.265 54.840 -0.217 0.000 0.831 66 L CB 1.466 43.129 42.059 -0.660 0.000 1.217 66 L HN 0.570 nan 8.230 nan 0.000 0.420 67 D N 2.896 123.423 120.400 0.211 0.000 2.443 67 D HA 0.161 4.787 4.640 -0.022 0.000 0.221 67 D C 0.287 176.806 176.300 0.364 0.000 1.097 67 D CA -0.237 53.909 54.000 0.243 0.000 0.865 67 D CB 1.073 41.969 40.800 0.160 0.000 1.034 67 D HN 0.519 nan 8.370 nan 0.000 0.511 68 T N 0.860 115.613 114.554 0.333 0.000 2.918 68 T HA 0.571 4.908 4.350 -0.022 0.000 0.302 68 T C 0.505 175.307 174.700 0.169 0.000 1.045 68 T CA -0.890 61.352 62.100 0.237 0.000 1.114 68 T CB 1.318 70.310 68.868 0.208 0.000 0.965 68 T HN 0.376 nan 8.240 nan 0.000 0.540 69 A N 1.887 124.801 122.820 0.156 0.000 2.401 69 A HA 0.607 4.914 4.320 -0.022 0.000 0.259 69 A C 1.454 179.166 177.584 0.213 0.000 1.103 69 A CA -0.296 51.879 52.037 0.230 0.000 0.789 69 A CB 0.073 19.321 19.000 0.414 0.000 1.035 69 A HN 1.178 nan 8.150 nan 0.000 0.491 70 G N 0.793 109.693 108.800 0.167 0.000 2.744 70 G HA2 0.150 4.096 3.960 -0.022 0.000 0.211 70 G HA3 0.150 4.096 3.960 -0.022 0.000 0.211 70 G C 0.674 175.639 174.900 0.109 0.000 1.146 70 G CA 0.398 45.587 45.100 0.149 0.000 0.787 70 G HN 0.942 nan 8.290 nan 0.000 0.534 71 Q N 0.455 120.271 119.800 0.026 0.000 2.352 71 Q HA 0.332 4.659 4.340 -0.022 0.000 0.260 71 Q C 0.792 176.713 176.000 -0.132 0.000 0.976 71 Q CA -0.218 55.525 55.803 -0.099 0.000 0.881 71 Q CB 1.338 29.936 28.738 -0.233 0.000 1.235 71 Q HN 0.052 nan 8.270 nan 0.000 0.419 72 E N 2.212 122.340 120.200 -0.121 0.000 2.209 72 E HA -0.264 4.073 4.350 -0.022 0.000 0.196 72 E C 1.544 178.077 176.600 -0.111 0.000 0.993 72 E CA 1.673 58.013 56.400 -0.101 0.000 0.819 72 E CB 0.031 29.666 29.700 -0.109 0.000 0.745 72 E HN 0.877 nan 8.360 nan 0.000 0.477 73 E N -0.718 119.350 120.200 -0.220 0.000 2.147 73 E HA -0.191 4.145 4.350 -0.022 0.000 0.199 73 E C -0.055 176.526 176.600 -0.032 0.000 1.005 73 E CA 0.727 56.986 56.400 -0.235 0.000 0.810 73 E CB -0.159 29.242 29.700 -0.499 0.000 0.736 73 E HN 0.344 nan 8.360 nan 0.000 0.460 74 F N 0.865 120.806 119.950 -0.015 0.000 2.560 74 F HA 0.101 4.615 4.527 -0.022 0.000 0.338 74 F C 1.548 177.324 175.800 -0.041 0.000 1.201 74 F CA -0.705 57.277 58.000 -0.029 0.000 1.291 74 F CB 0.573 39.557 39.000 -0.028 0.000 1.627 74 F HN 0.061 nan 8.300 nan 0.000 0.588 75 S N 0.230 116.014 115.700 0.141 0.000 2.425 75 S HA -0.063 4.394 4.470 -0.022 0.000 0.225 75 S C 2.150 176.761 174.600 0.019 0.000 1.024 75 S CA 0.590 58.824 58.200 0.058 0.000 0.951 75 S CB 0.015 63.233 63.200 0.030 0.000 0.796 75 S HN 0.460 nan 8.310 nan 0.000 0.498 76 A N 2.257 125.082 122.820 0.007 0.000 1.898 76 A HA 0.110 4.417 4.320 -0.022 0.000 0.216 76 A C 2.310 179.837 177.584 -0.094 0.000 1.181 76 A CA 1.549 53.569 52.037 -0.030 0.000 0.620 76 A CB -0.772 18.211 19.000 -0.029 0.000 0.819 76 A HN 0.567 nan 8.150 nan 0.000 0.442 77 M N -1.121 118.371 119.600 -0.181 0.000 2.067 77 M HA -0.166 4.301 4.480 -0.022 0.000 0.260 77 M C 2.434 178.463 176.300 -0.450 0.000 1.069 77 M CA 2.013 57.041 55.300 -0.453 0.000 1.117 77 M CB -0.232 32.060 32.600 -0.513 0.000 1.334 77 M HN 0.485 nan 8.290 nan 0.000 0.407 78 R N -0.141 120.256 120.500 -0.172 0.000 2.081 78 R HA -0.230 4.096 4.340 -0.022 0.000 0.235 78 R C 2.012 178.347 176.300 0.059 0.000 1.131 78 R CA 2.123 58.218 56.100 -0.010 0.000 0.960 78 R CB -0.206 30.139 30.300 0.075 0.000 0.856 78 R HN 0.380 nan 8.270 nan 0.000 0.436 79 E N 0.489 120.704 120.200 0.025 0.000 2.038 79 E HA -0.272 4.065 4.350 -0.022 0.000 0.195 79 E C 1.969 178.619 176.600 0.082 0.000 1.000 79 E CA 1.882 58.307 56.400 0.043 0.000 0.803 79 E CB -0.135 29.576 29.700 0.018 0.000 0.750 79 E HN 0.361 nan 8.360 nan 0.000 0.448 80 Q N -0.883 118.963 119.800 0.077 0.000 2.050 80 Q HA -0.209 4.118 4.340 -0.022 0.000 0.202 80 Q C 2.138 178.307 176.000 0.281 0.000 0.980 80 Q CA 1.690 57.581 55.803 0.146 0.000 0.840 80 Q CB -0.313 28.508 28.738 0.139 0.000 0.898 80 Q HN 0.568 nan 8.270 nan 0.000 0.424 81 Y N -0.164 120.184 120.300 0.080 0.000 2.145 81 Y HA -0.254 4.283 4.550 -0.023 0.000 0.286 81 Y C 2.590 178.581 175.900 0.150 0.000 1.145 81 Y CA 0.747 58.906 58.100 0.098 0.000 1.148 81 Y CB -0.065 38.462 38.460 0.112 0.000 0.981 81 Y HN 0.199 nan 8.280 nan 0.000 0.507 82 M N -0.288 119.541 119.600 0.382 0.000 2.080 82 M HA -0.275 4.191 4.480 -0.022 0.000 0.260 82 M C 2.240 178.715 176.300 0.291 0.000 1.068 82 M CA 1.743 57.301 55.300 0.430 0.000 1.109 82 M CB -0.402 32.320 32.600 0.203 0.000 1.342 82 M HN 0.181 nan 8.290 nan 0.000 0.405 83 R N -0.330 120.266 120.500 0.159 0.000 2.103 83 R HA -0.155 4.172 4.340 -0.022 0.000 0.242 83 R C 2.191 178.540 176.300 0.083 0.000 1.142 83 R CA 2.081 58.232 56.100 0.086 0.000 0.960 83 R CB -0.675 29.666 30.300 0.069 0.000 0.858 83 R HN 0.535 nan 8.270 nan 0.000 0.439 84 T N -2.617 111.995 114.554 0.097 0.000 3.081 84 T HA 0.116 4.453 4.350 -0.022 0.000 0.255 84 T C 0.994 175.715 174.700 0.035 0.000 1.113 84 T CA 0.163 62.299 62.100 0.061 0.000 1.082 84 T CB 0.301 69.197 68.868 0.046 0.000 0.939 84 T HN 0.198 nan 8.240 nan 0.000 0.506 85 G N 0.755 109.559 108.800 0.007 0.000 2.441 85 G HA2 0.295 4.242 3.960 -0.022 0.000 0.243 85 G HA3 0.295 4.242 3.960 -0.022 0.000 0.243 85 G C 0.092 175.008 174.900 0.026 0.000 1.281 85 G CA -0.465 44.539 45.100 -0.160 0.000 0.854 85 G HN 0.208 nan 8.290 nan 0.000 0.560 86 D N 0.736 121.161 120.400 0.042 0.000 2.346 86 D HA 0.155 4.782 4.640 -0.022 0.000 0.206 86 D C 1.249 177.628 176.300 0.131 0.000 1.001 86 D CA 1.135 55.246 54.000 0.185 0.000 0.871 86 D CB 0.891 41.780 40.800 0.149 0.000 0.943 86 D HN 0.591 nan 8.370 nan 0.000 0.518 87 G N -0.284 108.487 108.800 -0.049 0.000 2.601 87 G HA2 0.472 4.419 3.960 -0.022 0.000 0.291 87 G HA3 0.472 4.419 3.960 -0.022 0.000 0.291 87 G C -1.852 172.826 174.900 -0.370 0.000 1.456 87 G CA -0.791 44.284 45.100 -0.042 0.000 0.804 87 G HN -0.073 nan 8.290 nan 0.000 0.499 88 F N -0.211 119.816 119.950 0.129 0.000 2.551 88 F HA 0.602 5.115 4.527 -0.023 0.000 0.316 88 F C 0.166 175.957 175.800 -0.015 0.000 1.089 88 F CA -0.811 57.229 58.000 0.066 0.000 0.915 88 F CB 2.428 41.477 39.000 0.082 0.000 1.186 88 F HN 0.160 nan 8.300 nan 0.000 0.456 89 L N 4.567 125.844 121.223 0.090 0.000 2.264 89 L HA 0.492 4.819 4.340 -0.022 0.000 0.289 89 L C -0.549 176.329 176.870 0.013 0.000 1.044 89 L CA -0.472 54.348 54.840 -0.033 0.000 0.807 89 L CB 1.106 43.035 42.059 -0.217 0.000 1.192 89 L HN 0.525 nan 8.230 nan 0.000 0.425 90 I N 4.477 125.061 120.570 0.024 0.000 2.291 90 I HA 0.246 4.402 4.170 -0.022 0.000 0.290 90 I C -0.232 175.897 176.117 0.019 0.000 1.050 90 I CA -0.508 60.790 61.300 -0.003 0.000 1.245 90 I CB 1.365 39.413 38.000 0.081 0.000 1.405 90 I HN 0.244 nan 8.210 nan 0.000 0.478 91 V N 7.389 127.270 119.914 -0.055 0.000 2.472 91 V HA 0.418 4.525 4.120 -0.022 0.000 0.290 91 V C -0.465 175.697 176.094 0.112 0.000 1.037 91 V CA -0.598 61.685 62.300 -0.028 0.000 0.908 91 V CB 1.190 32.964 31.823 -0.082 0.000 0.985 91 V HN 0.608 nan 8.190 nan 0.000 0.454 92 Y N 1.511 121.852 120.300 0.067 0.000 2.634 92 Y HA 0.813 5.338 4.550 -0.041 0.000 0.340 92 Y C -0.096 175.865 175.900 0.102 0.000 1.058 92 Y CA -1.361 56.817 58.100 0.130 0.000 1.081 92 Y CB 1.744 40.357 38.460 0.255 0.000 1.295 92 Y HN 0.470 nan 8.280 nan 0.000 0.487 93 S N 0.839 116.683 115.700 0.241 0.000 2.462 93 S HA 0.329 4.786 4.470 -0.022 0.000 0.294 93 S C 0.745 175.470 174.600 0.208 0.000 1.144 93 S CA -0.258 58.009 58.200 0.111 0.000 1.088 93 S CB 0.902 64.176 63.200 0.123 0.000 1.009 93 S HN 1.260 nan 8.310 nan 0.000 0.484 94 V N 3.028 122.980 119.914 0.064 0.000 3.078 94 V HA 0.023 4.130 4.120 -0.022 0.000 0.265 94 V C 1.773 177.921 176.094 0.090 0.000 1.122 94 V CA 1.877 64.243 62.300 0.110 0.000 1.141 94 V CB -1.723 30.111 31.823 0.019 0.000 0.735 94 V HN 0.984 nan 8.190 nan 0.000 0.498 95 T N -3.421 111.186 114.554 0.087 0.000 3.107 95 T HA 0.132 4.469 4.350 -0.022 0.000 0.249 95 T C 0.493 175.250 174.700 0.094 0.000 1.096 95 T CA 0.551 62.696 62.100 0.075 0.000 1.012 95 T CB -0.115 68.791 68.868 0.064 0.000 0.977 95 T HN 0.532 nan 8.240 nan 0.000 0.527 96 D N 0.901 121.382 120.400 0.135 0.000 2.420 96 D HA 0.295 4.921 4.640 -0.022 0.000 0.255 96 D C 0.823 177.224 176.300 0.168 0.000 1.185 96 D CA -0.601 53.484 54.000 0.141 0.000 0.904 96 D CB 1.555 42.448 40.800 0.156 0.000 1.102 96 D HN 0.085 nan 8.370 nan 0.000 0.534 97 K N 2.369 122.841 120.400 0.120 0.000 2.063 97 K HA -0.159 4.148 4.320 -0.022 0.000 0.208 97 K C 1.678 178.343 176.600 0.108 0.000 1.048 97 K CA 1.403 57.765 56.287 0.125 0.000 0.928 97 K CB 0.124 32.670 32.500 0.077 0.000 0.713 97 K HN 0.407 nan 8.250 nan 0.000 0.442 98 A N 0.889 123.740 122.820 0.051 0.000 1.940 98 A HA -0.191 4.115 4.320 -0.022 0.000 0.219 98 A C 2.102 179.671 177.584 -0.025 0.000 1.176 98 A CA 2.249 54.246 52.037 -0.067 0.000 0.631 98 A CB -0.791 18.198 19.000 -0.018 0.000 0.814 98 A HN 0.574 nan 8.150 nan 0.000 0.446 99 S N -1.213 114.597 115.700 0.183 0.000 2.382 99 S HA -0.172 4.285 4.470 -0.022 0.000 0.228 99 S C 1.817 176.589 174.600 0.286 0.000 1.027 99 S CA 1.440 59.829 58.200 0.315 0.000 0.991 99 S CB -0.668 62.733 63.200 0.334 0.000 0.823 99 S HN 0.558 nan 8.310 nan 0.000 0.469 100 F N 2.695 122.639 119.950 -0.010 0.000 2.113 100 F HA 0.108 4.649 4.527 0.023 0.000 0.297 100 F C 2.233 177.910 175.800 -0.206 0.000 1.103 100 F CA 1.594 59.386 58.000 -0.347 0.000 1.248 100 F CB -0.614 38.110 39.000 -0.460 0.000 0.999 100 F HN 0.225 nan 8.300 nan 0.000 0.475 101 E N -0.941 119.095 120.200 -0.272 0.000 2.153 101 E HA -0.255 4.081 4.350 -0.022 0.000 0.194 101 E C 1.781 178.226 176.600 -0.258 0.000 0.988 101 E CA 1.652 57.833 56.400 -0.365 0.000 0.811 101 E CB -0.447 29.085 29.700 -0.281 0.000 0.746 101 E HN 0.641 nan 8.360 nan 0.000 0.466 102 H N -0.522 118.518 119.070 -0.051 0.000 2.559 102 H HA -0.024 4.521 4.556 -0.019 0.000 0.273 102 H C 1.933 177.323 175.328 0.103 0.000 1.000 102 H CA -0.019 56.030 56.048 0.000 0.000 1.195 102 H CB 0.309 30.119 29.762 0.079 0.000 1.368 102 H HN -0.029 nan 8.280 nan 0.000 0.592 103 V N 0.923 120.932 119.914 0.159 0.000 2.324 103 V HA -0.308 3.799 4.120 -0.022 0.000 0.250 103 V C 1.798 177.974 176.094 0.136 0.000 1.060 103 V CA 1.948 64.356 62.300 0.179 0.000 1.042 103 V CB -0.249 31.564 31.823 -0.018 0.000 0.650 103 V HN 0.576 nan 8.190 nan 0.000 0.450 104 D N -0.426 120.006 120.400 0.052 0.000 2.104 104 D HA -0.205 4.422 4.640 -0.022 0.000 0.194 104 D C 2.306 178.633 176.300 0.046 0.000 0.994 104 D CA 1.541 55.599 54.000 0.097 0.000 0.830 104 D CB -0.251 40.585 40.800 0.059 0.000 0.959 104 D HN 0.369 nan 8.370 nan 0.000 0.452 105 R N -0.285 120.205 120.500 -0.016 0.000 2.081 105 R HA -0.110 4.217 4.340 -0.022 0.000 0.235 105 R C 2.467 178.647 176.300 -0.200 0.000 1.131 105 R CA 0.920 56.938 56.100 -0.137 0.000 0.960 105 R CB -0.327 29.833 30.300 -0.234 0.000 0.856 105 R HN 0.130 nan 8.270 nan 0.000 0.436 106 F N -0.444 119.491 119.950 -0.026 0.000 2.134 106 F HA -0.257 4.255 4.527 -0.025 0.000 0.299 106 F C 2.716 178.431 175.800 -0.142 0.000 1.097 106 F CA 1.616 59.574 58.000 -0.070 0.000 1.264 106 F CB -0.464 38.522 39.000 -0.022 0.000 1.001 106 F HN 0.250 nan 8.300 nan 0.000 0.479 107 H N 0.555 119.580 119.070 -0.075 0.000 2.319 107 H HA -0.210 4.333 4.556 -0.021 0.000 0.299 107 H C 2.238 177.422 175.328 -0.240 0.000 1.092 107 H CA 2.159 58.037 56.048 -0.284 0.000 1.302 107 H CB -0.318 29.024 29.762 -0.700 0.000 1.373 107 H HN 0.355 nan 8.280 nan 0.000 0.497 108 Q N -0.121 119.644 119.800 -0.059 0.000 2.119 108 Q HA -0.118 4.208 4.340 -0.022 0.000 0.201 108 Q C 2.487 178.402 176.000 -0.143 0.000 0.972 108 Q CA 1.122 56.885 55.803 -0.068 0.000 0.847 108 Q CB 0.039 28.770 28.738 -0.012 0.000 0.903 108 Q HN 0.349 nan 8.270 nan 0.000 0.433 109 L N 0.688 121.821 121.223 -0.151 0.000 2.046 109 L HA -0.146 4.181 4.340 -0.022 0.000 0.208 109 L C 2.000 178.738 176.870 -0.220 0.000 1.077 109 L CA 1.536 56.283 54.840 -0.156 0.000 0.747 109 L CB -0.404 41.574 42.059 -0.134 0.000 0.896 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 I N -1.151 119.221 120.570 -0.330 0.000 2.179 110 I HA -0.347 3.810 4.170 -0.022 0.000 0.242 110 I C 2.327 178.187 176.117 -0.428 0.000 1.088 110 I CA 1.369 62.343 61.300 -0.544 0.000 1.357 110 I CB -0.345 37.159 38.000 -0.826 0.000 1.051 110 I HN 0.226 nan 8.210 nan 0.000 0.409 111 L N 0.072 121.078 121.223 -0.361 0.000 2.131 111 L HA -0.197 4.130 4.340 -0.022 0.000 0.210 111 L C 2.744 179.514 176.870 -0.167 0.000 1.092 111 L CA 1.156 55.848 54.840 -0.247 0.000 0.759 111 L CB -0.615 41.312 42.059 -0.219 0.000 0.903 111 L HN 0.268 nan 8.230 nan 0.000 0.435 112 R N 0.144 120.552 120.500 -0.153 0.000 2.066 112 R HA -0.126 4.200 4.340 -0.022 0.000 0.232 112 R C 2.242 178.479 176.300 -0.104 0.000 1.131 112 R CA 1.359 57.396 56.100 -0.104 0.000 0.955 112 R CB -0.122 30.125 30.300 -0.089 0.000 0.851 112 R HN 0.122 nan 8.270 nan 0.000 0.432 113 V N 1.588 121.422 119.914 -0.134 0.000 2.407 113 V HA -0.213 3.894 4.120 -0.022 0.000 0.248 113 V C 2.100 178.122 176.094 -0.120 0.000 1.055 113 V CA 1.658 63.892 62.300 -0.110 0.000 1.049 113 V CB -0.309 31.449 31.823 -0.108 0.000 0.662 113 V HN 0.266 nan 8.190 nan 0.000 0.455 114 K N -0.623 119.662 120.400 -0.192 0.000 2.365 114 K HA 0.005 4.312 4.320 -0.022 0.000 0.197 114 K C 0.801 177.345 176.600 -0.092 0.000 1.042 114 K CA 0.518 56.682 56.287 -0.205 0.000 0.987 114 K CB -0.487 31.753 32.500 -0.433 0.000 0.779 114 K HN 0.525 nan 8.250 nan 0.000 0.484 115 D N 1.175 121.531 120.400 -0.074 0.000 2.697 115 D HA -0.178 4.449 4.640 -0.022 0.000 0.235 115 D C -0.889 175.411 176.300 -0.001 0.000 1.167 115 D CA 0.643 54.624 54.000 -0.031 0.000 0.656 115 D CB -0.259 40.532 40.800 -0.015 0.000 1.025 115 D HN -0.001 nan 8.370 nan 0.000 0.419 116 R N -0.225 120.274 120.500 -0.001 0.000 2.837 116 R HA 0.397 4.724 4.340 -0.022 0.000 0.271 116 R C 0.884 177.209 176.300 0.042 0.000 0.993 116 R CA -0.656 55.477 56.100 0.055 0.000 0.931 116 R CB 0.839 31.228 30.300 0.149 0.000 1.206 116 R HN 0.164 nan 8.270 nan 0.000 0.474 117 E N 0.211 120.450 120.200 0.066 0.000 2.472 117 E HA 0.055 4.392 4.350 -0.022 0.000 0.196 117 E C -0.118 176.537 176.600 0.091 0.000 1.033 117 E CA 0.206 56.646 56.400 0.066 0.000 0.886 117 E CB 0.660 30.400 29.700 0.066 0.000 0.944 117 E HN 0.569 nan 8.360 nan 0.000 0.492 118 S N -0.486 115.281 115.700 0.112 0.000 2.570 118 S HA 0.657 5.113 4.470 -0.022 0.000 0.270 118 S C -1.110 173.624 174.600 0.223 0.000 1.149 118 S CA -0.959 57.321 58.200 0.133 0.000 0.837 118 S CB 1.832 65.102 63.200 0.116 0.000 1.124 118 S HN 0.093 nan 8.310 nan 0.000 0.465 119 F N 0.519 120.479 119.950 0.018 0.000 2.688 119 F HA 0.563 5.076 4.527 -0.023 0.000 0.308 119 F C -2.930 172.925 175.800 0.092 0.000 1.117 119 F CA -1.418 56.617 58.000 0.058 0.000 0.976 119 F CB 1.748 40.786 39.000 0.064 0.000 1.291 119 F HN 0.486 nan 8.300 nan 0.000 0.439 120 P HA 0.251 nan 4.420 nan 0.000 0.260 120 P C -1.114 176.284 177.300 0.164 0.000 1.185 120 P CA 0.772 63.801 63.100 -0.118 0.000 0.763 120 P CB 0.239 31.768 31.700 -0.285 0.000 0.776 121 M N 3.105 122.785 119.600 0.134 0.000 2.465 121 M HA 0.475 4.941 4.480 -0.022 0.000 0.284 121 M C -0.861 175.499 176.300 0.099 0.000 1.212 121 M CA -0.427 54.979 55.300 0.176 0.000 0.910 121 M CB 2.464 35.179 32.600 0.191 0.000 1.725 121 M HN 0.084 nan 8.290 nan 0.000 0.477 122 I N 2.282 122.894 120.570 0.069 0.000 2.582 122 I HA 0.429 4.586 4.170 -0.022 0.000 0.292 122 I C -1.353 174.798 176.117 0.057 0.000 1.066 122 I CA -1.056 60.264 61.300 0.033 0.000 1.053 122 I CB 2.344 40.307 38.000 -0.060 0.000 1.241 122 I HN 0.484 nan 8.210 nan 0.000 0.421 123 L N 7.743 129.037 121.223 0.119 0.000 2.281 123 L HA 0.449 4.776 4.340 -0.022 0.000 0.285 123 L C -0.690 176.209 176.870 0.048 0.000 1.074 123 L CA -0.028 54.928 54.840 0.193 0.000 0.817 123 L CB 1.180 43.468 42.059 0.382 0.000 1.168 123 L HN 0.296 nan 8.230 nan 0.000 0.434 124 V N 5.591 125.492 119.914 -0.021 0.000 2.350 124 V HA 0.643 4.749 4.120 -0.022 0.000 0.285 124 V C 0.248 176.099 176.094 -0.406 0.000 1.014 124 V CA -0.597 61.562 62.300 -0.235 0.000 0.831 124 V CB 1.187 32.867 31.823 -0.237 0.000 1.000 124 V HN 0.925 nan 8.190 nan 0.000 0.433 125 A N 4.226 126.698 122.820 -0.579 0.000 2.366 125 A HA 0.611 4.918 4.320 -0.022 0.000 0.322 125 A C -0.026 177.263 177.584 -0.493 0.000 1.397 125 A CA -0.268 51.260 52.037 -0.848 0.000 0.984 125 A CB -0.119 18.589 19.000 -0.487 0.000 1.149 125 A HN 0.771 nan 8.150 nan 0.000 0.540 126 N N 1.304 119.752 118.700 -0.419 0.000 2.482 126 N HA 0.386 5.112 4.740 -0.022 0.000 0.279 126 N C 0.021 175.451 175.510 -0.134 0.000 1.182 126 N CA -0.171 52.750 53.050 -0.215 0.000 0.969 126 N CB 0.458 38.861 38.487 -0.140 0.000 1.201 126 N HN 0.535 nan 8.380 nan 0.000 0.523 127 K N -0.754 119.602 120.400 -0.074 0.000 3.379 127 K HA -0.129 4.177 4.320 -0.022 0.000 0.300 127 K C 0.758 177.330 176.600 -0.047 0.000 1.302 127 K CA 0.757 57.025 56.287 -0.032 0.000 0.877 127 K CB -2.476 30.028 32.500 0.007 0.000 1.343 127 K HN 0.421 nan 8.250 nan 0.000 0.488 128 V N -0.977 118.893 119.914 -0.073 0.000 3.078 128 V HA -0.197 3.910 4.120 -0.022 0.000 0.265 128 V C 2.072 178.128 176.094 -0.063 0.000 1.122 128 V CA 1.929 64.189 62.300 -0.068 0.000 1.141 128 V CB -0.408 31.368 31.823 -0.079 0.000 0.735 128 V HN 0.395 nan 8.190 nan 0.000 0.498 129 D N 1.300 121.663 120.400 -0.063 0.000 2.263 129 D HA -0.168 4.459 4.640 -0.022 0.000 0.208 129 D C 1.204 177.475 176.300 -0.049 0.000 0.971 129 D CA 0.744 54.706 54.000 -0.064 0.000 0.867 129 D CB -0.249 40.504 40.800 -0.079 0.000 0.929 129 D HN 0.539 nan 8.370 nan 0.000 0.492 130 L N 1.155 122.359 121.223 -0.033 0.000 2.480 130 L HA 0.199 4.526 4.340 -0.022 0.000 0.243 130 L C 1.880 178.734 176.870 -0.027 0.000 1.315 130 L CA -0.463 54.372 54.840 -0.008 0.000 1.231 130 L CB 0.034 42.103 42.059 0.017 0.000 1.444 130 L HN -0.137 nan 8.230 nan 0.000 0.409 131 M N -0.478 119.071 119.600 -0.084 0.000 2.108 131 M HA -0.186 4.281 4.480 -0.022 0.000 0.261 131 M C 1.839 178.025 176.300 -0.189 0.000 1.066 131 M CA 1.640 56.835 55.300 -0.174 0.000 1.107 131 M CB -0.403 32.029 32.600 -0.281 0.000 1.356 131 M HN 0.579 nan 8.290 nan 0.000 0.406 132 H N -0.302 118.766 119.070 -0.003 0.000 2.547 132 H HA 0.114 4.658 4.556 -0.020 0.000 0.272 132 H C 1.730 177.061 175.328 0.004 0.000 0.989 132 H CA 0.916 56.964 56.048 -0.000 0.000 1.214 132 H CB 0.115 29.877 29.762 0.001 0.000 1.389 132 H HN 0.412 nan 8.280 nan 0.000 0.577 133 L N 0.293 121.573 121.223 0.095 0.000 2.640 133 L HA 0.140 4.467 4.340 -0.022 0.000 0.230 133 L C 1.157 178.051 176.870 0.041 0.000 1.123 133 L CA -0.118 54.762 54.840 0.067 0.000 0.900 133 L CB 0.381 42.478 42.059 0.063 0.000 1.146 133 L HN -0.083 nan 8.230 nan 0.000 0.484 134 R N 1.454 121.966 120.500 0.019 0.000 2.522 134 R HA -0.011 4.316 4.340 -0.022 0.000 0.284 134 R C 0.700 177.005 176.300 0.008 0.000 1.032 134 R CA 0.501 56.605 56.100 0.007 0.000 1.049 134 R CB 0.611 30.900 30.300 -0.017 0.000 0.956 134 R HN 0.129 nan 8.270 nan 0.000 0.422 135 K N 2.389 122.796 120.400 0.011 0.000 2.387 135 K HA 0.133 4.440 4.320 -0.022 0.000 0.197 135 K C -0.242 176.336 176.600 -0.037 0.000 1.127 135 K CA 0.171 56.459 56.287 0.002 0.000 0.950 135 K CB 0.910 33.423 32.500 0.022 0.000 1.017 135 K HN 0.286 nan 8.250 nan 0.000 0.519 136 V N 3.442 123.321 119.914 -0.059 0.000 2.370 136 V HA 0.105 4.211 4.120 -0.022 0.000 0.279 136 V C 0.396 176.407 176.094 -0.138 0.000 1.029 136 V CA -0.805 61.382 62.300 -0.188 0.000 0.870 136 V CB 1.053 32.682 31.823 -0.324 0.000 0.984 136 V HN 0.334 nan 8.190 nan 0.000 0.451 137 T N 2.105 116.565 114.554 -0.156 0.000 2.868 137 T HA 0.240 4.577 4.350 -0.022 0.000 0.292 137 T C 1.195 175.848 174.700 -0.080 0.000 1.028 137 T CA -0.294 61.751 62.100 -0.092 0.000 1.059 137 T CB 1.087 69.907 68.868 -0.081 0.000 0.991 137 T HN 0.626 nan 8.240 nan 0.000 0.531 138 R N 0.485 120.969 120.500 -0.026 0.000 2.096 138 R HA -0.158 4.169 4.340 -0.022 0.000 0.240 138 R C 1.404 177.626 176.300 -0.130 0.000 1.139 138 R CA 2.201 58.306 56.100 0.008 0.000 0.952 138 R CB -0.504 29.818 30.300 0.037 0.000 0.854 138 R HN 0.740 nan 8.270 nan 0.000 0.436 139 D N 0.091 120.424 120.400 -0.112 0.000 2.178 139 D HA -0.134 4.493 4.640 -0.022 0.000 0.202 139 D C 1.948 178.157 176.300 -0.152 0.000 0.974 139 D CA 0.937 54.858 54.000 -0.132 0.000 0.841 139 D CB -0.145 40.607 40.800 -0.081 0.000 0.953 139 D HN 0.402 nan 8.370 nan 0.000 0.478 140 Q N 0.102 119.815 119.800 -0.144 0.000 2.084 140 Q HA -0.090 4.237 4.340 -0.022 0.000 0.202 140 Q C 2.247 178.192 176.000 -0.091 0.000 0.978 140 Q CA 1.443 57.172 55.803 -0.123 0.000 0.844 140 Q CB -0.285 28.310 28.738 -0.239 0.000 0.898 140 Q HN 0.294 nan 8.270 nan 0.000 0.426 141 G N 1.148 109.817 108.800 -0.218 0.000 2.421 141 G HA2 -0.262 3.685 3.960 -0.022 0.000 0.216 141 G HA3 -0.262 3.685 3.960 -0.022 0.000 0.216 141 G C 1.271 175.843 174.900 -0.546 0.000 1.171 141 G CA 0.766 45.777 45.100 -0.148 0.000 0.775 141 G HN 0.219 nan 8.290 nan 0.000 0.543 142 K N 0.123 120.028 120.400 -0.826 0.000 2.097 142 K HA -0.077 4.230 4.320 -0.022 0.000 0.206 142 K C 2.360 178.829 176.600 -0.218 0.000 1.049 142 K CA 1.319 57.263 56.287 -0.572 0.000 0.933 142 K CB -0.063 32.200 32.500 -0.394 0.000 0.717 142 K HN 0.337 nan 8.250 nan 0.000 0.442 143 E N 1.272 121.383 120.200 -0.148 0.000 2.051 143 E HA -0.224 4.113 4.350 -0.022 0.000 0.192 143 E C 1.935 178.497 176.600 -0.063 0.000 0.991 143 E CA 1.365 57.717 56.400 -0.080 0.000 0.799 143 E CB -0.117 29.552 29.700 -0.052 0.000 0.748 143 E HN 0.101 nan 8.360 nan 0.000 0.449 144 M N 0.347 119.951 119.600 0.008 0.000 2.080 144 M HA -0.061 4.406 4.480 -0.022 0.000 0.260 144 M C 2.063 178.388 176.300 0.043 0.000 1.068 144 M CA 2.201 57.505 55.300 0.006 0.000 1.109 144 M CB -0.674 32.009 32.600 0.138 0.000 1.342 144 M HN 0.189 nan 8.290 nan 0.000 0.405 145 A N -1.284 121.606 122.820 0.117 0.000 1.877 145 A HA -0.151 4.156 4.320 -0.022 0.000 0.216 145 A C 2.217 179.857 177.584 0.093 0.000 1.186 145 A CA 2.321 54.466 52.037 0.180 0.000 0.620 145 A CB -1.435 17.707 19.000 0.237 0.000 0.822 145 A HN 0.577 nan 8.150 nan 0.000 0.443 146 T N -0.431 114.131 114.554 0.013 0.000 2.788 146 T HA -0.133 4.204 4.350 -0.022 0.000 0.268 146 T C 1.932 176.597 174.700 -0.059 0.000 1.044 146 T CA 1.597 63.690 62.100 -0.012 0.000 1.139 146 T CB -0.181 68.666 68.868 -0.035 0.000 0.867 146 T HN 0.590 nan 8.240 nan 0.000 0.454 147 K N 0.008 120.317 120.400 -0.153 0.000 2.103 147 K HA -0.142 4.165 4.320 -0.022 0.000 0.207 147 K C 1.160 177.553 176.600 -0.344 0.000 1.048 147 K CA 1.451 57.553 56.287 -0.309 0.000 0.930 147 K CB -0.119 32.078 32.500 -0.505 0.000 0.716 147 K HN 0.379 nan 8.250 nan 0.000 0.444 148 Y N 0.174 120.424 120.300 -0.084 0.000 2.457 148 Y HA 0.140 4.676 4.550 -0.024 0.000 0.263 148 Y C 0.271 176.187 175.900 0.027 0.000 1.164 148 Y CA -0.294 57.751 58.100 -0.093 0.000 1.274 148 Y CB -0.066 38.263 38.460 -0.217 0.000 1.097 148 Y HN 0.179 nan 8.280 nan 0.000 0.523 149 N N 1.264 120.044 118.700 0.134 0.000 2.727 149 N HA -0.214 4.513 4.740 -0.022 0.000 0.249 149 N C -0.696 174.897 175.510 0.138 0.000 1.048 149 N CA 0.927 54.044 53.050 0.111 0.000 0.714 149 N CB -1.367 37.176 38.487 0.094 0.000 0.959 149 N HN 0.604 nan 8.380 nan 0.000 0.544 150 I N -3.808 116.861 120.570 0.165 0.000 2.846 150 I HA 0.802 4.958 4.170 -0.022 0.000 0.307 150 I C -2.298 173.906 176.117 0.146 0.000 1.053 150 I CA -2.480 58.915 61.300 0.159 0.000 1.050 150 I CB 2.163 40.285 38.000 0.202 0.000 1.239 150 I HN -0.223 nan 8.210 nan 0.000 0.439 151 P HA 0.184 nan 4.420 nan 0.000 0.274 151 P C -1.765 175.642 177.300 0.178 0.000 1.237 151 P CA 0.201 63.370 63.100 0.115 0.000 0.793 151 P CB 0.238 31.968 31.700 0.050 0.000 0.977 152 Y N 2.253 122.576 120.300 0.039 0.000 2.409 152 Y HA 0.726 5.257 4.550 -0.032 0.000 0.343 152 Y C -1.114 174.789 175.900 0.005 0.000 0.973 152 Y CA -0.939 57.190 58.100 0.048 0.000 1.064 152 Y CB 1.067 39.569 38.460 0.070 0.000 1.207 152 Y HN 0.276 nan 8.280 nan 0.000 0.452 153 I N 4.979 125.144 120.570 -0.675 0.000 2.752 153 I HA 0.346 4.503 4.170 -0.022 0.000 0.295 153 I C -1.528 174.150 176.117 -0.732 0.000 1.219 153 I CA -0.579 60.378 61.300 -0.571 0.000 1.030 153 I CB 2.021 39.841 38.000 -0.301 0.000 1.259 153 I HN 0.687 nan 8.210 nan 0.000 0.423 154 E N 4.720 124.613 120.200 -0.512 0.000 2.191 154 E HA 0.474 4.810 4.350 -0.022 0.000 0.278 154 E C -0.967 175.484 176.600 -0.249 0.000 0.972 154 E CA -0.552 55.628 56.400 -0.367 0.000 0.804 154 E CB 1.954 31.525 29.700 -0.215 0.000 1.110 154 E HN 0.624 nan 8.360 nan 0.000 0.394 155 T N -1.050 113.369 114.554 -0.226 0.000 2.901 155 T HA 0.568 4.905 4.350 -0.022 0.000 0.293 155 T C -0.487 174.140 174.700 -0.122 0.000 1.084 155 T CA -0.922 61.079 62.100 -0.165 0.000 1.008 155 T CB 1.884 70.648 68.868 -0.172 0.000 1.170 155 T HN 0.233 nan 8.240 nan 0.000 0.509 156 S N -0.561 115.087 115.700 -0.088 0.000 2.614 156 S HA 0.631 5.088 4.470 -0.022 0.000 0.288 156 S C 0.729 175.309 174.600 -0.033 0.000 1.137 156 S CA -0.195 57.966 58.200 -0.064 0.000 0.992 156 S CB 1.093 64.243 63.200 -0.083 0.000 1.026 156 S HN 1.178 nan 8.310 nan 0.000 0.486 157 A N 4.081 126.919 122.820 0.030 0.000 2.132 157 A HA 0.284 4.590 4.320 -0.022 0.000 0.213 157 A C 0.989 178.601 177.584 0.046 0.000 1.154 157 A CA 0.298 52.410 52.037 0.125 0.000 0.753 157 A CB -0.161 18.992 19.000 0.256 0.000 0.826 157 A HN 0.711 nan 8.150 nan 0.000 0.469 158 K N 1.451 121.687 120.400 -0.273 0.000 2.295 158 K HA 0.099 4.406 4.320 -0.022 0.000 0.270 158 K C -1.115 175.230 176.600 -0.425 0.000 1.011 158 K CA -0.479 55.287 56.287 -0.867 0.000 0.953 158 K CB 0.309 32.371 32.500 -0.730 0.000 0.956 158 K HN 0.185 nan 8.250 nan 0.000 0.477 159 D N 5.177 125.338 120.400 -0.399 0.000 2.425 159 D HA 0.093 4.720 4.640 -0.022 0.000 0.247 159 D C -1.972 174.236 176.300 -0.152 0.000 1.147 159 D CA -0.791 53.102 54.000 -0.177 0.000 0.879 159 D CB 0.751 41.489 40.800 -0.102 0.000 1.179 159 D HN 0.426 nan 8.370 nan 0.000 0.456 160 P HA 0.264 nan 4.420 nan 0.000 0.286 160 P C -2.649 174.606 177.300 -0.075 0.000 1.269 160 P CA -1.345 61.712 63.100 -0.071 0.000 0.787 160 P CB 0.520 32.189 31.700 -0.052 0.000 0.920 161 P HA 0.145 nan 4.420 nan 0.000 0.271 161 P C -0.827 176.444 177.300 -0.048 0.000 1.218 161 P CA -0.253 62.820 63.100 -0.044 0.000 0.780 161 P CB 0.623 32.319 31.700 -0.007 0.000 0.901 162 L N 3.230 124.419 121.223 -0.057 0.000 2.349 162 L HA 0.446 4.773 4.340 -0.022 0.000 0.278 162 L C 0.269 177.092 176.870 -0.079 0.000 0.996 162 L CA -0.002 54.797 54.840 -0.067 0.000 0.825 162 L CB 0.387 42.401 42.059 -0.076 0.000 1.243 162 L HN 0.329 nan 8.230 nan 0.000 0.412 163 N N 2.506 121.157 118.700 -0.083 0.000 2.741 163 N HA -0.197 4.529 4.740 -0.022 0.000 0.251 163 N C 0.977 176.416 175.510 -0.119 0.000 1.112 163 N CA 1.135 54.120 53.050 -0.109 0.000 0.750 163 N CB -1.288 37.118 38.487 -0.134 0.000 1.119 163 N HN 0.447 nan 8.380 nan 0.000 0.561 164 V N 0.477 120.350 119.914 -0.068 0.000 2.270 164 V HA -0.189 3.918 4.120 -0.022 0.000 0.245 164 V C 1.943 178.020 176.094 -0.028 0.000 1.043 164 V CA 2.082 64.373 62.300 -0.015 0.000 1.014 164 V CB -0.177 31.693 31.823 0.077 0.000 0.645 164 V HN 0.277 nan 8.190 nan 0.000 0.447 165 D N 0.079 120.453 120.400 -0.042 0.000 2.117 165 D HA -0.216 4.410 4.640 -0.022 0.000 0.197 165 D C 2.105 178.132 176.300 -0.454 0.000 0.987 165 D CA 1.501 55.381 54.000 -0.200 0.000 0.829 165 D CB -0.192 40.477 40.800 -0.218 0.000 0.961 165 D HN 0.419 nan 8.370 nan 0.000 0.460 166 K N 0.546 120.780 120.400 -0.277 0.000 2.063 166 K HA -0.132 4.174 4.320 -0.022 0.000 0.208 166 K C 2.008 178.489 176.600 -0.197 0.000 1.048 166 K CA 1.411 57.577 56.287 -0.202 0.000 0.928 166 K CB 0.021 32.441 32.500 -0.133 0.000 0.713 166 K HN -0.034 nan 8.250 nan 0.000 0.442 167 T N 0.439 114.838 114.554 -0.258 0.000 2.708 167 T HA -0.117 4.219 4.350 -0.022 0.000 0.266 167 T C 1.496 175.941 174.700 -0.425 0.000 1.037 167 T CA 1.674 63.561 62.100 -0.354 0.000 1.146 167 T CB -0.340 68.252 68.868 -0.460 0.000 0.865 167 T HN 0.179 nan 8.240 nan 0.000 0.435 168 F N 0.810 120.480 119.950 -0.465 0.000 2.146 168 F HA -0.035 4.480 4.527 -0.020 0.000 0.298 168 F C 2.477 178.161 175.800 -0.194 0.000 1.096 168 F CA 1.162 58.865 58.000 -0.495 0.000 1.275 168 F CB -0.542 37.740 39.000 -1.196 0.000 1.008 168 F HN 0.382 nan 8.300 nan 0.000 0.480 169 H N -0.874 118.130 119.070 -0.109 0.000 2.357 169 H HA -0.153 4.390 4.556 -0.021 0.000 0.301 169 H C 1.569 176.821 175.328 -0.127 0.000 1.082 169 H CA 0.923 56.919 56.048 -0.087 0.000 1.342 169 H CB -0.090 29.639 29.762 -0.055 0.000 1.389 169 H HN 0.143 nan 8.280 nan 0.000 0.511 170 D N 0.758 121.153 120.400 -0.009 0.000 2.144 170 D HA -0.125 4.502 4.640 -0.022 0.000 0.199 170 D C 2.168 178.408 176.300 -0.101 0.000 0.984 170 D CA 0.434 54.395 54.000 -0.066 0.000 0.834 170 D CB -0.261 40.489 40.800 -0.084 0.000 0.955 170 D HN 0.177 nan 8.370 nan 0.000 0.465 171 L N 0.431 121.578 121.223 -0.128 0.000 2.046 171 L HA -0.128 4.199 4.340 -0.022 0.000 0.208 171 L C 2.172 178.936 176.870 -0.177 0.000 1.077 171 L CA 1.266 56.024 54.840 -0.137 0.000 0.747 171 L CB -0.468 41.501 42.059 -0.149 0.000 0.896 171 L HN -0.115 nan 8.230 nan 0.000 0.432 172 V N -0.063 119.721 119.914 -0.216 0.000 2.343 172 V HA -0.305 3.802 4.120 -0.022 0.000 0.247 172 V C 2.711 178.596 176.094 -0.347 0.000 1.051 172 V CA 2.081 64.128 62.300 -0.422 0.000 1.036 172 V CB -0.689 30.862 31.823 -0.453 0.000 0.654 172 V HN 0.465 nan 8.190 nan 0.000 0.451 173 R N -0.421 119.956 120.500 -0.206 0.000 2.091 173 R HA -0.141 4.186 4.340 -0.022 0.000 0.238 173 R C 2.233 178.457 176.300 -0.126 0.000 1.136 173 R CA 1.564 57.578 56.100 -0.144 0.000 0.959 173 R CB -0.671 29.574 30.300 -0.091 0.000 0.856 173 R HN 0.411 nan 8.270 nan 0.000 0.437 174 V N 1.444 121.287 119.914 -0.120 0.000 2.343 174 V HA -0.245 3.862 4.120 -0.022 0.000 0.247 174 V C 2.255 178.274 176.094 -0.125 0.000 1.051 174 V CA 1.780 64.021 62.300 -0.099 0.000 1.036 174 V CB -0.421 31.355 31.823 -0.079 0.000 0.654 174 V HN 0.279 nan 8.190 nan 0.000 0.451 175 I N -0.414 120.053 120.570 -0.172 0.000 2.208 175 I HA -0.270 3.886 4.170 -0.022 0.000 0.245 175 I C 2.728 178.781 176.117 -0.107 0.000 1.097 175 I CA 1.680 62.880 61.300 -0.168 0.000 1.363 175 I CB -0.425 37.458 38.000 -0.194 0.000 1.051 175 I HN 0.204 nan 8.210 nan 0.000 0.413 176 R N 0.267 120.692 120.500 -0.124 0.000 2.148 176 R HA -0.135 4.192 4.340 -0.022 0.000 0.227 176 R C 1.686 177.966 176.300 -0.034 0.000 1.103 176 R CA 1.029 57.099 56.100 -0.049 0.000 0.983 176 R CB -0.095 30.165 30.300 -0.067 0.000 0.874 176 R HN 0.445 nan 8.270 nan 0.000 0.451 177 Q N 0.143 119.912 119.800 -0.052 0.000 2.219 177 Q HA 0.028 4.355 4.340 -0.022 0.000 0.209 177 Q C -0.016 175.964 176.000 -0.034 0.000 0.854 177 Q CA -0.212 55.570 55.803 -0.036 0.000 0.960 177 Q CB 0.875 29.591 28.738 -0.036 0.000 1.116 177 Q HN 0.347 nan 8.270 nan 0.000 0.500 178 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 178 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 178 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 178 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481