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 2b3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAXXXXXX XQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAXYYFTY DPWIGKLLYL EDFFVXSDYR DATA SEQUENCE GFGIGSEILK NLSQVAXRCR CSSXHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKXATE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.373 177.584 -0.351 0.000 1.274 2 A CA 0.000 51.435 52.037 -1.004 0.000 0.836 2 A CB 0.000 18.366 19.000 -1.057 0.000 0.831 3 K N 0.509 120.780 120.400 -0.215 0.000 2.350 3 K HA 0.549 4.972 4.320 0.172 0.000 0.279 3 K C -1.035 175.600 176.600 0.058 0.000 1.027 3 K CA 0.210 56.444 56.287 -0.089 0.000 0.969 3 K CB 0.129 32.602 32.500 -0.045 0.000 0.954 3 K HN 1.049 nan 8.250 nan 0.000 0.474 4 F N 0.903 120.852 119.950 -0.003 0.000 2.668 4 F HA 0.554 5.181 4.527 0.168 0.000 0.309 4 F C -1.441 174.388 175.800 0.049 0.000 1.117 4 F CA -1.247 56.774 58.000 0.036 0.000 0.951 4 F CB 0.863 39.893 39.000 0.050 0.000 1.323 4 F HN 0.155 nan 8.300 nan 0.000 0.451 5 V N 0.605 120.698 119.914 0.297 0.000 2.876 5 V HA 0.720 4.943 4.120 0.172 0.000 0.312 5 V C -1.111 175.172 176.094 0.315 0.000 1.085 5 V CA -0.848 61.568 62.300 0.192 0.000 0.945 5 V CB 1.805 33.687 31.823 0.099 0.000 1.017 5 V HN 0.834 nan 8.190 nan 0.000 0.428 6 I N 3.855 124.586 120.570 0.268 0.000 2.412 6 I HA 0.777 5.050 4.170 0.172 0.000 0.296 6 I C 0.170 176.389 176.117 0.171 0.000 0.987 6 I CA -0.221 61.220 61.300 0.236 0.000 1.180 6 I CB 1.569 39.710 38.000 0.235 0.000 1.340 6 I HN 1.094 nan 8.210 nan 0.000 0.455 7 R N 4.882 125.483 120.500 0.169 0.000 2.716 7 R HA 0.668 5.111 4.340 0.172 0.000 0.271 7 R C -3.274 173.133 176.300 0.177 0.000 1.028 7 R CA -1.698 54.493 56.100 0.151 0.000 0.883 7 R CB 1.188 31.566 30.300 0.129 0.000 1.250 7 R HN 0.127 nan 8.270 nan 0.000 0.465 8 P HA 0.095 nan 4.420 nan 0.000 0.269 8 P C -0.664 176.767 177.300 0.219 0.000 1.209 8 P CA -0.008 63.222 63.100 0.216 0.000 0.776 8 P CB 0.887 32.705 31.700 0.197 0.000 0.876 9 A N 2.419 125.403 122.820 0.273 0.000 2.386 9 A HA 0.551 4.974 4.320 0.172 0.000 0.248 9 A C 0.550 178.317 177.584 0.305 0.000 1.082 9 A CA 0.275 52.475 52.037 0.273 0.000 0.789 9 A CB -0.295 18.919 19.000 0.356 0.000 1.025 9 A HN 0.613 nan 8.150 nan 0.000 0.490 10 T N -2.621 111.980 114.554 0.077 0.000 2.910 10 T HA 0.618 5.071 4.350 0.172 0.000 0.287 10 T C 1.111 175.295 174.700 -0.859 0.000 1.050 10 T CA -0.010 61.973 62.100 -0.194 0.000 1.011 10 T CB 1.216 70.015 68.868 -0.115 0.000 1.195 10 T HN 1.391 nan 8.240 nan 0.000 0.540 11 A N 0.386 122.399 122.820 -1.344 0.000 1.986 11 A HA 0.144 4.567 4.320 0.172 0.000 0.220 11 A C 2.452 179.734 177.584 -0.505 0.000 1.171 11 A CA 2.057 53.372 52.037 -1.203 0.000 0.640 11 A CB -1.525 17.063 19.000 -0.688 0.000 0.811 11 A HN 1.344 nan 8.150 nan 0.000 0.451 12 A N -0.652 121.971 122.820 -0.328 0.000 2.168 12 A HA -0.052 4.371 4.320 0.172 0.000 0.215 12 A C 1.383 178.883 177.584 -0.140 0.000 1.152 12 A CA 1.390 53.321 52.037 -0.178 0.000 0.716 12 A CB -0.265 18.665 19.000 -0.117 0.000 0.794 12 A HN 0.459 nan 8.150 nan 0.000 0.465 13 D N -1.006 119.305 120.400 -0.150 0.000 2.349 13 D HA 0.014 4.757 4.640 0.172 0.000 0.215 13 D C 1.557 177.818 176.300 -0.065 0.000 1.016 13 D CA 0.285 54.236 54.000 -0.082 0.000 0.870 13 D CB -0.350 40.439 40.800 -0.019 0.000 0.917 13 D HN 0.420 nan 8.370 nan 0.000 0.524 14 C N 1.207 120.467 119.300 -0.066 0.000 2.391 14 C HA -0.191 4.372 4.460 0.172 0.000 0.276 14 C C 3.019 177.971 174.990 -0.064 0.000 1.217 14 C CA 1.608 60.617 59.018 -0.015 0.000 1.766 14 C CB -1.035 26.712 27.740 0.012 0.000 2.046 14 C HN 0.439 nan 8.230 nan 0.000 0.475 15 S N 0.788 116.435 115.700 -0.088 0.000 2.383 15 S HA -0.169 4.404 4.470 0.172 0.000 0.227 15 S C 1.336 175.832 174.600 -0.172 0.000 1.026 15 S CA 1.742 59.874 58.200 -0.113 0.000 0.981 15 S CB -0.521 62.617 63.200 -0.102 0.000 0.818 15 S HN 0.643 nan 8.310 nan 0.000 0.472 16 D N 1.637 121.926 120.400 -0.184 0.000 2.149 16 D HA 0.043 4.786 4.640 0.172 0.000 0.201 16 D C 1.998 178.157 176.300 -0.235 0.000 0.972 16 D CA 1.193 55.052 54.000 -0.235 0.000 0.835 16 D CB -0.205 40.477 40.800 -0.196 0.000 0.966 16 D HN 0.436 nan 8.370 nan 0.000 0.476 17 I N 0.937 121.381 120.570 -0.210 0.000 2.163 17 I HA -0.262 4.011 4.170 0.172 0.000 0.243 17 I C 2.493 178.388 176.117 -0.371 0.000 1.085 17 I CA 0.596 61.692 61.300 -0.341 0.000 1.347 17 I CB -0.148 37.731 38.000 -0.202 0.000 1.044 17 I HN -0.010 nan 8.210 nan 0.000 0.408 18 L N 1.084 122.167 121.223 -0.233 0.000 2.046 18 L HA -0.214 4.229 4.340 0.172 0.000 0.208 18 L C 2.647 179.399 176.870 -0.196 0.000 1.077 18 L CA 1.769 56.492 54.840 -0.195 0.000 0.747 18 L CB -0.667 41.315 42.059 -0.128 0.000 0.896 18 L HN 0.116 nan 8.230 nan 0.000 0.432 19 R N -0.707 119.672 120.500 -0.202 0.000 2.091 19 R HA -0.170 4.273 4.340 0.172 0.000 0.238 19 R C 2.247 178.456 176.300 -0.153 0.000 1.136 19 R CA 1.989 57.983 56.100 -0.176 0.000 0.959 19 R CB -0.391 29.763 30.300 -0.244 0.000 0.856 19 R HN 0.465 nan 8.270 nan 0.000 0.437 20 L N 0.278 121.381 121.223 -0.199 0.000 2.093 20 L HA -0.130 4.313 4.340 0.172 0.000 0.208 20 L C 2.435 179.190 176.870 -0.191 0.000 1.085 20 L CA 1.009 55.777 54.840 -0.120 0.000 0.755 20 L CB -0.284 41.672 42.059 -0.173 0.000 0.904 20 L HN 0.249 nan 8.230 nan 0.000 0.435 21 I N -0.151 120.234 120.570 -0.307 0.000 2.142 21 I HA -0.314 3.959 4.170 0.172 0.000 0.240 21 I C 2.529 178.555 176.117 -0.152 0.000 1.078 21 I CA 1.493 62.690 61.300 -0.172 0.000 1.343 21 I CB -0.298 37.594 38.000 -0.180 0.000 1.046 21 I HN 0.208 nan 8.210 nan 0.000 0.405 22 K N 0.337 120.651 120.400 -0.143 0.000 2.097 22 K HA -0.250 4.173 4.320 0.172 0.000 0.206 22 K C 2.041 178.564 176.600 -0.129 0.000 1.049 22 K CA 1.560 57.781 56.287 -0.111 0.000 0.933 22 K CB -0.172 32.278 32.500 -0.085 0.000 0.717 22 K HN 0.338 nan 8.250 nan 0.000 0.442 23 E N 1.053 121.159 120.200 -0.156 0.000 2.072 23 E HA -0.178 4.275 4.350 0.172 0.000 0.191 23 E C 1.991 178.351 176.600 -0.400 0.000 0.985 23 E CA 0.552 56.854 56.400 -0.164 0.000 0.801 23 E CB 0.017 29.701 29.700 -0.027 0.000 0.750 23 E HN 0.127 nan 8.360 nan 0.000 0.452 24 L N 0.846 121.644 121.223 -0.708 0.000 2.127 24 L HA -0.007 4.436 4.340 0.172 0.000 0.211 24 L C 1.012 177.687 176.870 -0.325 0.000 1.089 24 L CA 1.520 55.842 54.840 -0.863 0.000 0.757 24 L CB -0.635 41.055 42.059 -0.616 0.000 0.899 24 L HN 0.130 nan 8.230 nan 0.000 0.434 34 V N 5.322 125.223 119.914 -0.021 0.000 2.387 34 V HA 0.232 4.455 4.120 0.172 0.000 0.260 34 V C 0.650 176.727 176.094 -0.030 0.000 1.054 34 V CA 0.524 62.807 62.300 -0.028 0.000 0.967 34 V CB 0.461 32.260 31.823 -0.040 0.000 1.036 34 V HN 0.795 nan 8.190 nan 0.000 0.481 35 I N 4.772 125.325 120.570 -0.029 0.000 4.018 35 I HA 0.154 4.427 4.170 0.172 0.000 0.337 35 I C 0.653 176.751 176.117 -0.032 0.000 1.327 35 I CA -0.029 61.254 61.300 -0.028 0.000 1.100 35 I CB 0.423 38.407 38.000 -0.025 0.000 1.025 35 I HN 0.372 nan 8.210 nan 0.000 0.396 36 L N 2.877 124.077 121.223 -0.039 0.000 2.453 36 L HA 0.183 4.626 4.340 0.172 0.000 0.272 36 L C 0.550 177.396 176.870 -0.040 0.000 1.182 36 L CA 1.102 55.917 54.840 -0.043 0.000 0.858 36 L CB 0.802 42.826 42.059 -0.059 0.000 1.120 36 L HN 0.226 nan 8.230 nan 0.000 0.474 37 T N 0.375 114.911 114.554 -0.029 0.000 2.949 37 T HA 0.289 4.743 4.350 0.172 0.000 0.287 37 T C 0.850 175.540 174.700 -0.018 0.000 1.034 37 T CA -0.435 61.650 62.100 -0.025 0.000 1.018 37 T CB 1.390 70.249 68.868 -0.016 0.000 1.135 37 T HN 0.686 nan 8.240 nan 0.000 0.532 38 E N 0.471 120.660 120.200 -0.019 0.000 2.085 38 E HA -0.207 4.246 4.350 0.172 0.000 0.194 38 E C 1.995 178.608 176.600 0.022 0.000 0.994 38 E CA 1.296 57.691 56.400 -0.009 0.000 0.801 38 E CB -0.095 29.591 29.700 -0.022 0.000 0.743 38 E HN 0.722 nan 8.360 nan 0.000 0.453 39 K N 0.246 120.656 120.400 0.017 0.000 2.063 39 K HA -0.212 4.211 4.320 0.172 0.000 0.208 39 K C 1.612 178.244 176.600 0.055 0.000 1.048 39 K CA 1.921 58.227 56.287 0.031 0.000 0.928 39 K CB -0.010 32.500 32.500 0.018 0.000 0.713 39 K HN 0.162 nan 8.250 nan 0.000 0.442 40 D N 0.822 121.248 120.400 0.043 0.000 2.097 40 D HA -0.160 4.583 4.640 0.172 0.000 0.195 40 D C 2.033 178.407 176.300 0.123 0.000 0.989 40 D CA 0.992 55.027 54.000 0.058 0.000 0.827 40 D CB -0.165 40.646 40.800 0.019 0.000 0.966 40 D HN 0.241 nan 8.370 nan 0.000 0.456 41 L N 0.282 121.577 121.223 0.120 0.000 2.079 41 L HA -0.187 4.256 4.340 0.172 0.000 0.210 41 L C 2.458 179.549 176.870 0.368 0.000 1.081 41 L CA 0.541 55.522 54.840 0.235 0.000 0.752 41 L CB -0.258 41.887 42.059 0.143 0.000 0.896 41 L HN 0.076 nan 8.230 nan 0.000 0.433 42 L N -0.287 121.089 121.223 0.254 0.000 2.044 42 L HA -0.166 4.277 4.340 0.172 0.000 0.205 42 L C 2.356 179.386 176.870 0.266 0.000 1.075 42 L CA 1.708 56.719 54.840 0.286 0.000 0.747 42 L CB -0.353 41.783 42.059 0.130 0.000 0.903 42 L HN 0.171 nan 8.230 nan 0.000 0.435 43 E N -0.566 119.742 120.200 0.180 0.000 2.106 43 E HA -0.187 4.266 4.350 0.172 0.000 0.192 43 E C 1.479 178.183 176.600 0.173 0.000 0.984 43 E CA 1.310 57.799 56.400 0.148 0.000 0.806 43 E CB -0.078 29.687 29.700 0.108 0.000 0.750 43 E HN 0.564 nan 8.360 nan 0.000 0.458 44 D N -0.706 119.825 120.400 0.219 0.000 2.305 44 D HA -0.019 4.724 4.640 0.172 0.000 0.206 44 D C 1.740 178.080 176.300 0.068 0.000 0.974 44 D CA 0.846 55.030 54.000 0.306 0.000 0.871 44 D CB 0.100 41.112 40.800 0.355 0.000 0.947 44 D HN 0.240 nan 8.370 nan 0.000 0.516 45 G N -0.975 107.743 108.800 -0.138 0.000 2.833 45 G HA2 0.033 4.096 3.960 0.172 0.000 0.210 45 G HA3 0.033 4.096 3.960 0.172 0.000 0.210 45 G C 0.485 174.605 174.900 -1.300 0.000 1.139 45 G CA -0.185 44.289 45.100 -1.043 0.000 0.771 45 G HN 0.111 nan 8.290 nan 0.000 0.535 46 F N 1.207 121.066 119.950 -0.153 0.000 2.835 46 F HA 0.468 5.102 4.527 0.178 0.000 0.342 46 F C 1.202 176.952 175.800 -0.082 0.000 1.202 46 F CA -1.005 56.926 58.000 -0.116 0.000 1.240 46 F CB 0.945 39.906 39.000 -0.064 0.000 1.005 46 F HN 0.121 nan 8.300 nan 0.000 0.507 47 G N -0.325 108.445 108.800 -0.050 0.000 2.642 47 G HA2 0.170 4.233 3.960 0.172 0.000 0.291 47 G HA3 0.170 4.233 3.960 0.172 0.000 0.291 47 G C 0.644 175.480 174.900 -0.106 0.000 1.345 47 G CA -0.297 44.788 45.100 -0.025 0.000 1.043 47 G HN 0.236 nan 8.290 nan 0.000 0.528 48 E N -1.074 119.062 120.200 -0.106 0.000 2.204 48 E HA -0.104 4.349 4.350 0.172 0.000 0.195 48 E C -0.069 176.273 176.600 -0.429 0.000 0.990 48 E CA 0.713 56.968 56.400 -0.242 0.000 0.821 48 E CB 0.015 29.564 29.700 -0.252 0.000 0.750 48 E HN 0.510 nan 8.360 nan 0.000 0.477 49 H N 0.602 119.521 119.070 -0.252 0.000 2.645 49 H HA 0.249 4.908 4.556 0.172 0.000 0.257 49 H C -2.334 172.542 175.328 -0.754 0.000 1.269 49 H CA -2.072 53.722 56.048 -0.423 0.000 1.409 49 H CB 0.907 30.421 29.762 -0.414 0.000 1.434 49 H HN 0.114 nan 8.280 nan 0.000 0.505 50 P HA -0.029 nan 4.420 nan 0.000 0.271 50 P C -0.134 176.680 177.300 -0.810 0.000 1.216 50 P CA -0.065 62.598 63.100 -0.728 0.000 0.771 50 P CB 0.922 32.152 31.700 -0.784 0.000 0.864 51 F N 1.835 121.595 119.950 -0.316 0.000 2.776 51 F HA 0.145 4.775 4.527 0.171 0.000 0.300 51 F C 0.935 176.648 175.800 -0.146 0.000 1.116 51 F CA 0.297 58.183 58.000 -0.190 0.000 1.375 51 F CB -0.279 38.662 39.000 -0.099 0.000 1.109 51 F HN 0.328 nan 8.300 nan 0.000 0.585 52 Y N -3.115 117.044 120.300 -0.235 0.000 2.656 52 Y HA 0.631 5.283 4.550 0.170 0.000 0.334 52 Y C -1.281 174.286 175.900 -0.555 0.000 1.179 52 Y CA -1.899 56.085 58.100 -0.192 0.000 1.050 52 Y CB 0.861 39.320 38.460 -0.002 0.000 1.308 52 Y HN -0.173 nan 8.280 nan 0.000 0.456 53 H N 0.577 119.464 119.070 -0.305 0.000 2.768 53 H HA 0.711 5.369 4.556 0.171 0.000 0.371 53 H C -1.346 173.780 175.328 -0.336 0.000 1.151 53 H CA -0.791 54.926 56.048 -0.551 0.000 1.165 53 H CB 2.343 31.558 29.762 -0.912 0.000 1.722 53 H HN 0.947 nan 8.280 nan 0.000 0.543 54 C N 2.993 122.356 119.300 0.105 0.000 2.609 54 C HA 0.474 5.038 4.460 0.172 0.000 0.313 54 C C -0.281 174.944 174.990 0.392 0.000 1.175 54 C CA -0.618 58.606 59.018 0.344 0.000 1.434 54 C CB 0.983 28.990 27.740 0.445 0.000 2.005 54 C HN 0.551 nan 8.230 nan 0.000 0.471 55 L N 4.333 125.829 121.223 0.455 0.000 2.317 55 L HA 0.815 5.258 4.340 0.172 0.000 0.281 55 L C -0.088 176.978 176.870 0.328 0.000 1.024 55 L CA -0.342 54.709 54.840 0.351 0.000 0.810 55 L CB 1.546 43.780 42.059 0.291 0.000 1.240 55 L HN 0.586 nan 8.230 nan 0.000 0.427 56 V N 0.108 120.181 119.914 0.266 0.000 3.046 56 V HA 0.939 5.162 4.120 0.172 0.000 0.316 56 V C -0.321 175.886 176.094 0.188 0.000 1.104 56 V CA -0.838 61.607 62.300 0.242 0.000 1.006 56 V CB 1.794 33.733 31.823 0.193 0.000 1.058 56 V HN 0.774 nan 8.190 nan 0.000 0.440 57 A N 1.440 124.347 122.820 0.145 0.000 2.303 57 A HA 0.768 5.192 4.320 0.172 0.000 0.320 57 A C -0.380 177.261 177.584 0.096 0.000 1.192 57 A CA -0.503 51.607 52.037 0.121 0.000 0.821 57 A CB 0.940 19.941 19.000 0.002 0.000 1.188 57 A HN 0.997 nan 8.150 nan 0.000 0.492 58 E N 1.920 122.212 120.200 0.153 0.000 2.199 58 E HA 0.590 5.043 4.350 0.172 0.000 0.269 58 E C -0.988 175.726 176.600 0.191 0.000 0.899 58 E CA -0.637 55.843 56.400 0.132 0.000 0.772 58 E CB 1.793 31.572 29.700 0.132 0.000 1.155 58 E HN 0.656 nan 8.360 nan 0.000 0.408 59 V N 1.396 121.430 119.914 0.199 0.000 2.815 59 V HA 0.698 4.921 4.120 0.172 0.000 0.314 59 V C -2.494 173.827 176.094 0.379 0.000 1.064 59 V CA -2.214 60.250 62.300 0.272 0.000 0.952 59 V CB 1.293 33.285 31.823 0.282 0.000 1.020 59 V HN 0.615 nan 8.190 nan 0.000 0.439 60 P HA 0.184 nan 4.420 nan 0.000 0.274 60 P C 0.454 177.717 177.300 -0.062 0.000 1.256 60 P CA -0.368 62.837 63.100 0.176 0.000 0.795 60 P CB 1.054 32.805 31.700 0.085 0.000 1.038 61 K N 1.337 121.362 120.400 -0.625 0.000 2.074 61 K HA -0.186 4.237 4.320 0.172 0.000 0.209 61 K C 1.711 177.920 176.600 -0.651 0.000 1.048 61 K CA 1.975 57.400 56.287 -1.437 0.000 0.926 61 K CB -0.567 31.124 32.500 -1.347 0.000 0.713 61 K HN 0.543 nan 8.250 nan 0.000 0.444 62 E N -0.398 119.574 120.200 -0.379 0.000 2.273 62 E HA -0.217 4.236 4.350 0.172 0.000 0.198 62 E C 0.424 176.740 176.600 -0.473 0.000 1.002 62 E CA 1.507 57.682 56.400 -0.374 0.000 0.828 62 E CB -0.522 28.965 29.700 -0.354 0.000 0.747 62 E HN 0.569 nan 8.360 nan 0.000 0.491 63 H N -1.477 117.598 119.070 0.009 0.000 2.662 63 H HA 0.177 4.836 4.556 0.172 0.000 0.268 63 H C -0.414 175.156 175.328 0.404 0.000 1.152 63 H CA -0.844 55.313 56.048 0.183 0.000 1.072 63 H CB 0.019 29.894 29.762 0.189 0.000 1.660 63 H HN 0.030 nan 8.280 nan 0.000 0.584 64 W N 2.643 124.050 121.300 0.178 0.000 2.123 64 W HA 0.056 4.717 4.660 0.002 0.000 0.351 64 W C 1.074 177.715 176.519 0.204 0.000 1.292 64 W CA -0.577 56.859 57.345 0.152 0.000 1.263 64 W CB 0.166 29.668 29.460 0.070 0.000 1.165 64 W HN 0.091 nan 8.180 nan 0.000 0.590 65 T N -0.269 114.516 114.554 0.385 0.000 2.734 65 T HA 0.071 4.524 4.350 0.172 0.000 0.314 65 T C -1.620 173.211 174.700 0.219 0.000 1.057 65 T CA -0.914 61.382 62.100 0.326 0.000 1.047 65 T CB 0.553 69.568 68.868 0.245 0.000 0.991 65 T HN 0.114 nan 8.240 nan 0.000 0.540 66 P HA -0.113 nan 4.420 nan 0.000 0.218 66 P C 1.430 178.760 177.300 0.051 0.000 1.148 66 P CA 1.065 64.230 63.100 0.107 0.000 0.822 66 P CB -0.070 31.686 31.700 0.094 0.000 0.784 67 E N -1.025 119.181 120.200 0.010 0.000 2.511 67 E HA 0.036 4.489 4.350 0.172 0.000 0.196 67 E C 1.043 177.427 176.600 -0.360 0.000 1.066 67 E CA 0.803 57.120 56.400 -0.138 0.000 0.871 67 E CB -0.863 28.783 29.700 -0.089 0.000 0.863 67 E HN 0.187 nan 8.360 nan 0.000 0.520 68 G N 1.466 110.165 108.800 -0.169 0.000 2.149 68 G HA2 -0.253 3.810 3.960 0.172 0.000 0.235 68 G HA3 -0.253 3.810 3.960 0.172 0.000 0.235 68 G C -0.432 174.187 174.900 -0.468 0.000 1.018 68 G CA 0.299 45.334 45.100 -0.109 0.000 0.728 68 G HN 0.559 nan 8.290 nan 0.000 0.508 69 H N -0.339 118.592 119.070 -0.232 0.000 2.479 69 H HA 0.563 5.223 4.556 0.173 0.000 0.335 69 H C 1.461 176.436 175.328 -0.588 0.000 1.142 69 H CA -0.104 55.679 56.048 -0.442 0.000 1.234 69 H CB 1.675 31.305 29.762 -0.220 0.000 1.503 69 H HN 0.262 nan 8.280 nan 0.000 0.510 70 S N 1.818 117.180 115.700 -0.563 0.000 2.511 70 S HA 0.121 4.694 4.470 0.172 0.000 0.214 70 S C 0.441 174.969 174.600 -0.119 0.000 0.997 70 S CA -0.083 57.901 58.200 -0.362 0.000 0.908 70 S CB 0.420 63.446 63.200 -0.291 0.000 0.803 70 S HN 0.298 nan 8.310 nan 0.000 0.504 71 I N 3.663 124.151 120.570 -0.136 0.000 2.315 71 I HA 0.291 4.564 4.170 0.172 0.000 0.291 71 I C 0.829 176.865 176.117 -0.136 0.000 1.006 71 I CA -0.784 60.462 61.300 -0.091 0.000 1.265 71 I CB 1.305 39.264 38.000 -0.069 0.000 1.387 71 I HN 0.244 nan 8.210 nan 0.000 0.475 72 V N 2.979 122.787 119.914 -0.177 0.000 3.346 72 V HA 0.757 4.980 4.120 0.172 0.000 0.309 72 V C 0.403 176.423 176.094 -0.124 0.000 1.457 72 V CA 0.121 62.249 62.300 -0.287 0.000 1.069 72 V CB 0.366 31.682 31.823 -0.844 0.000 0.944 72 V HN 0.786 nan 8.190 nan 0.000 0.449 73 G N 0.691 109.502 108.800 0.018 0.000 2.579 73 G HA2 0.643 4.706 3.960 0.172 0.000 0.292 73 G HA3 0.643 4.706 3.960 0.172 0.000 0.292 73 G C -1.587 173.508 174.900 0.324 0.000 1.484 73 G CA -0.162 44.995 45.100 0.096 0.000 0.813 73 G HN 0.954 nan 8.290 nan 0.000 0.515 74 F N -0.912 119.111 119.950 0.123 0.000 2.741 74 F HA 0.957 5.588 4.527 0.173 0.000 0.313 74 F C -0.372 175.608 175.800 0.299 0.000 1.153 74 F CA -1.211 56.906 58.000 0.195 0.000 0.931 74 F CB 1.152 40.260 39.000 0.179 0.000 1.335 74 F HN 1.227 nan 8.300 nan 0.000 0.460 78 Y N -1.407 118.913 120.300 0.033 0.000 2.713 78 Y HA 0.775 5.427 4.550 0.171 0.000 0.335 78 Y C -2.116 173.658 175.900 -0.211 0.000 1.222 78 Y CA -2.530 55.495 58.100 -0.126 0.000 1.061 78 Y CB 0.700 39.178 38.460 0.030 0.000 1.314 78 Y HN 0.549 nan 8.280 nan 0.000 0.453 79 F N 1.231 121.452 119.950 0.453 0.000 2.399 79 F HA 0.761 5.391 4.527 0.172 0.000 0.334 79 F C 0.688 176.672 175.800 0.306 0.000 1.097 79 F CA -0.160 58.025 58.000 0.308 0.000 1.076 79 F CB 2.084 41.214 39.000 0.217 0.000 1.162 79 F HN 0.756 nan 8.300 nan 0.000 0.495 80 T N -1.102 113.695 114.554 0.404 0.000 2.742 80 T HA 0.658 5.111 4.350 0.172 0.000 0.282 80 T C -1.823 173.037 174.700 0.266 0.000 1.025 80 T CA -0.893 61.378 62.100 0.285 0.000 1.020 80 T CB 1.860 70.855 68.868 0.210 0.000 1.317 80 T HN 0.508 nan 8.240 nan 0.000 0.538 81 Y N -0.145 120.151 120.300 -0.006 0.000 2.479 81 Y HA 0.537 5.190 4.550 0.171 0.000 0.338 81 Y C -1.896 173.917 175.900 -0.146 0.000 1.055 81 Y CA -0.667 57.397 58.100 -0.061 0.000 1.023 81 Y CB 2.116 40.547 38.460 -0.048 0.000 1.287 81 Y HN 0.899 nan 8.280 nan 0.000 0.447 82 D N 7.187 127.413 120.400 -0.289 0.000 2.736 82 D HA 0.293 5.036 4.640 0.172 0.000 0.243 82 D C -2.148 173.875 176.300 -0.461 0.000 1.304 82 D CA -2.202 51.578 54.000 -0.367 0.000 0.934 82 D CB 2.736 43.320 40.800 -0.360 0.000 1.382 82 D HN 0.299 nan 8.370 nan 0.000 0.571 83 P HA -0.097 nan 4.420 nan 0.000 0.218 83 P C 0.454 177.672 177.300 -0.137 0.000 1.146 83 P CA 1.086 64.009 63.100 -0.294 0.000 0.813 83 P CB -0.090 31.449 31.700 -0.268 0.000 0.778 84 W N -1.542 119.738 121.300 -0.035 0.000 2.570 84 W HA 0.651 5.414 4.660 0.172 0.000 0.410 84 W C 1.011 177.515 176.519 -0.024 0.000 0.889 84 W CA -0.847 56.489 57.345 -0.015 0.000 2.386 84 W CB -0.972 28.505 29.460 0.028 0.000 1.228 84 W HN -0.114 nan 8.180 nan 0.000 0.692 85 I N -0.466 120.126 120.570 0.038 0.000 3.663 85 I HA 0.726 5.000 4.170 0.172 0.000 0.263 85 I C 0.890 176.961 176.117 -0.076 0.000 1.104 85 I CA 0.537 61.852 61.300 0.025 0.000 1.426 85 I CB 0.851 38.862 38.000 0.019 0.000 1.771 85 I HN 0.063 nan 8.210 nan 0.000 0.402 86 G N 1.153 109.831 108.800 -0.204 0.000 2.352 86 G HA2 0.114 4.177 3.960 0.172 0.000 0.283 86 G HA3 0.114 4.177 3.960 0.172 0.000 0.283 86 G C -1.612 173.074 174.900 -0.358 0.000 1.308 86 G CA -0.837 44.106 45.100 -0.262 0.000 0.892 86 G HN 0.114 nan 8.290 nan 0.000 0.504 87 K N -0.168 120.071 120.400 -0.269 0.000 2.237 87 K HA 0.625 5.048 4.320 0.172 0.000 0.270 87 K C -0.280 176.281 176.600 -0.065 0.000 1.015 87 K CA 0.031 56.228 56.287 -0.150 0.000 0.949 87 K CB 0.750 33.222 32.500 -0.046 0.000 0.976 87 K HN 0.371 nan 8.250 nan 0.000 0.472 88 L N 2.847 124.086 121.223 0.028 0.000 2.371 88 L HA 0.513 4.956 4.340 0.172 0.000 0.262 88 L C -0.869 176.123 176.870 0.204 0.000 1.006 88 L CA -1.107 53.740 54.840 0.012 0.000 0.818 88 L CB 1.603 43.554 42.059 -0.180 0.000 1.354 88 L HN 0.479 nan 8.230 nan 0.000 0.415 89 L N 1.686 122.998 121.223 0.150 0.000 2.272 89 L HA 0.446 4.889 4.340 0.172 0.000 0.289 89 L C -1.449 175.437 176.870 0.026 0.000 1.032 89 L CA -0.419 54.493 54.840 0.122 0.000 0.810 89 L CB 1.138 43.233 42.059 0.061 0.000 1.205 89 L HN 0.512 nan 8.230 nan 0.000 0.422 90 Y N 5.592 125.797 120.300 -0.159 0.000 2.331 90 Y HA 0.420 5.073 4.550 0.171 0.000 0.338 90 Y C -0.787 174.914 175.900 -0.331 0.000 0.976 90 Y CA -0.703 57.268 58.100 -0.216 0.000 1.137 90 Y CB 1.619 39.895 38.460 -0.307 0.000 1.172 90 Y HN 0.562 nan 8.280 nan 0.000 0.478 91 L N 6.371 127.306 121.223 -0.480 0.000 2.268 91 L HA 0.327 4.770 4.340 0.172 0.000 0.289 91 L C 0.767 177.484 176.870 -0.255 0.000 1.064 91 L CA 0.219 54.879 54.840 -0.300 0.000 0.824 91 L CB 0.869 42.725 42.059 -0.338 0.000 1.202 91 L HN 0.815 nan 8.230 nan 0.000 0.433 92 E N 2.588 122.767 120.200 -0.036 0.000 2.076 92 E HA 0.037 4.490 4.350 0.172 0.000 0.190 92 E C -0.379 176.300 176.600 0.130 0.000 0.979 92 E CA 1.188 57.695 56.400 0.178 0.000 0.807 92 E CB 0.370 30.256 29.700 0.310 0.000 0.761 92 E HN 0.719 nan 8.360 nan 0.000 0.454 93 D N -1.879 118.570 120.400 0.082 0.000 2.654 93 D HA 0.224 4.967 4.640 0.172 0.000 0.231 93 D C -1.738 174.528 176.300 -0.056 0.000 1.239 93 D CA -0.531 53.488 54.000 0.031 0.000 0.790 93 D CB 1.386 42.230 40.800 0.073 0.000 1.480 93 D HN -0.004 nan 8.370 nan 0.000 0.442 94 F N 2.903 122.679 119.950 -0.291 0.000 2.607 94 F HA 0.637 5.267 4.527 0.171 0.000 0.322 94 F C -2.362 173.298 175.800 -0.233 0.000 1.176 94 F CA -1.122 56.678 58.000 -0.332 0.000 0.977 94 F CB 0.953 39.836 39.000 -0.195 0.000 1.242 94 F HN 0.191 nan 8.300 nan 0.000 0.465 95 F N 6.616 126.156 119.950 -0.685 0.000 2.604 95 F HA 0.770 5.398 4.527 0.169 0.000 0.316 95 F C -1.967 173.627 175.800 -0.344 0.000 1.136 95 F CA -0.589 57.108 58.000 -0.505 0.000 0.989 95 F CB 1.431 40.300 39.000 -0.218 0.000 1.258 95 F HN 0.352 nan 8.300 nan 0.000 0.451 99 D N 0.461 120.857 120.400 -0.007 0.000 2.378 99 D HA 0.116 4.859 4.640 0.172 0.000 0.227 99 D C 0.053 176.174 176.300 -0.299 0.000 1.012 99 D CA 0.790 54.697 54.000 -0.154 0.000 0.905 99 D CB -0.008 40.667 40.800 -0.208 0.000 0.895 99 D HN 0.550 nan 8.370 nan 0.000 0.532 100 Y N -0.056 120.280 120.300 0.061 0.000 2.636 100 Y HA 0.252 4.904 4.550 0.171 0.000 0.260 100 Y C 0.757 176.663 175.900 0.010 0.000 1.177 100 Y CA -0.443 57.765 58.100 0.180 0.000 1.209 100 Y CB 0.477 38.987 38.460 0.083 0.000 1.166 100 Y HN -0.329 nan 8.280 nan 0.000 0.531 101 R N -0.433 119.986 120.500 -0.135 0.000 2.532 101 R HA 0.545 4.988 4.340 0.172 0.000 0.272 101 R C 1.008 176.983 176.300 -0.542 0.000 1.032 101 R CA 0.271 56.207 56.100 -0.273 0.000 1.089 101 R CB 0.855 31.001 30.300 -0.256 0.000 1.098 101 R HN 0.350 nan 8.270 nan 0.000 0.526 102 G N 0.687 109.231 108.800 -0.426 0.000 2.175 102 G HA2 -0.247 3.816 3.960 0.172 0.000 0.244 102 G HA3 -0.247 3.816 3.960 0.172 0.000 0.244 102 G C 0.162 174.780 174.900 -0.469 0.000 0.982 102 G CA -0.134 44.677 45.100 -0.481 0.000 0.641 102 G HN 0.525 nan 8.290 nan 0.000 0.527 103 F N 0.460 120.410 119.950 -0.000 0.000 2.682 103 F HA 0.497 5.128 4.527 0.175 0.000 0.308 103 F C 1.956 177.859 175.800 0.171 0.000 1.093 103 F CA 0.244 58.292 58.000 0.079 0.000 1.244 103 F CB 0.796 39.862 39.000 0.109 0.000 1.052 103 F HN 0.845 nan 8.300 nan 0.000 0.573 104 G N 0.318 109.227 108.800 0.183 0.000 2.179 104 G HA2 -0.264 3.799 3.960 0.172 0.000 0.220 104 G HA3 -0.264 3.799 3.960 0.172 0.000 0.220 104 G C 1.191 176.134 174.900 0.071 0.000 0.990 104 G CA 0.339 45.559 45.100 0.200 0.000 0.646 104 G HN 0.345 nan 8.290 nan 0.000 0.517 105 I N 1.116 121.485 120.570 -0.334 0.000 2.179 105 I HA -0.067 4.206 4.170 0.172 0.000 0.242 105 I C 2.976 179.008 176.117 -0.142 0.000 1.088 105 I CA 1.928 62.840 61.300 -0.646 0.000 1.357 105 I CB -0.473 37.108 38.000 -0.698 0.000 1.051 105 I HN 0.276 nan 8.210 nan 0.000 0.409 106 G N -0.218 108.555 108.800 -0.045 0.000 2.422 106 G HA2 -0.206 3.857 3.960 0.172 0.000 0.218 106 G HA3 -0.206 3.857 3.960 0.172 0.000 0.218 106 G C 1.757 176.817 174.900 0.267 0.000 1.146 106 G CA 0.906 46.127 45.100 0.201 0.000 0.769 106 G HN 0.356 nan 8.290 nan 0.000 0.547 107 S N 0.006 115.801 115.700 0.158 0.000 2.383 107 S HA -0.071 4.502 4.470 0.172 0.000 0.227 107 S C 2.076 176.742 174.600 0.110 0.000 1.026 107 S CA 1.309 59.585 58.200 0.127 0.000 0.981 107 S CB -0.119 63.141 63.200 0.101 0.000 0.818 107 S HN 0.631 nan 8.310 nan 0.000 0.472 108 E N 0.773 121.065 120.200 0.153 0.000 2.107 108 E HA -0.052 4.401 4.350 0.172 0.000 0.191 108 E C 1.889 178.557 176.600 0.114 0.000 0.982 108 E CA 0.713 57.215 56.400 0.171 0.000 0.809 108 E CB -0.084 29.817 29.700 0.335 0.000 0.756 108 E HN 0.461 nan 8.360 nan 0.000 0.459 109 I N 0.715 121.352 120.570 0.111 0.000 2.202 109 I HA -0.287 3.986 4.170 0.172 0.000 0.242 109 I C 2.324 178.382 176.117 -0.098 0.000 1.091 109 I CA 0.880 62.211 61.300 0.052 0.000 1.368 109 I CB -0.178 37.915 38.000 0.156 0.000 1.058 109 I HN 0.208 nan 8.210 nan 0.000 0.410 110 L N 0.626 121.766 121.223 -0.138 0.000 2.083 110 L HA -0.246 4.197 4.340 0.172 0.000 0.209 110 L C 2.642 179.438 176.870 -0.123 0.000 1.083 110 L CA 1.377 56.086 54.840 -0.219 0.000 0.752 110 L CB -0.542 41.425 42.059 -0.153 0.000 0.899 110 L HN 0.244 nan 8.230 nan 0.000 0.433 111 K N 0.198 120.568 120.400 -0.049 0.000 2.026 111 K HA -0.190 4.233 4.320 0.172 0.000 0.208 111 K C 1.910 178.486 176.600 -0.040 0.000 1.048 111 K CA 1.659 57.928 56.287 -0.029 0.000 0.929 111 K CB 0.019 32.526 32.500 0.012 0.000 0.713 111 K HN 0.279 nan 8.250 nan 0.000 0.439 112 N N 1.096 119.777 118.700 -0.032 0.000 2.188 112 N HA -0.130 4.713 4.740 0.172 0.000 0.184 112 N C 1.906 177.355 175.510 -0.100 0.000 1.018 112 N CA 0.931 53.961 53.050 -0.034 0.000 0.858 112 N CB -0.246 38.246 38.487 0.008 0.000 0.989 112 N HN 0.206 nan 8.380 nan 0.000 0.426 113 L N 0.523 121.637 121.223 -0.182 0.000 2.083 113 L HA -0.129 4.314 4.340 0.172 0.000 0.209 113 L C 2.159 178.911 176.870 -0.196 0.000 1.083 113 L CA 0.908 55.564 54.840 -0.306 0.000 0.752 113 L CB -0.326 41.492 42.059 -0.401 0.000 0.899 113 L HN 0.097 nan 8.230 nan 0.000 0.433 114 S N -0.803 114.818 115.700 -0.133 0.000 2.383 114 S HA -0.199 4.375 4.470 0.172 0.000 0.227 114 S C 1.910 176.482 174.600 -0.047 0.000 1.026 114 S CA 1.058 59.210 58.200 -0.079 0.000 0.981 114 S CB -0.151 63.012 63.200 -0.061 0.000 0.818 114 S HN 0.455 nan 8.310 nan 0.000 0.472 115 Q N 0.405 120.180 119.800 -0.042 0.000 2.119 115 Q HA -0.047 4.396 4.340 0.172 0.000 0.201 115 Q C 2.249 178.242 176.000 -0.012 0.000 0.972 115 Q CA 1.169 56.960 55.803 -0.020 0.000 0.847 115 Q CB -0.315 28.416 28.738 -0.012 0.000 0.903 115 Q HN 0.334 nan 8.270 nan 0.000 0.433 116 V N 1.287 121.189 119.914 -0.021 0.000 2.343 116 V HA -0.206 4.017 4.120 0.172 0.000 0.247 116 V C 1.340 177.470 176.094 0.060 0.000 1.051 116 V CA 1.124 63.438 62.300 0.023 0.000 1.036 116 V CB -0.885 30.941 31.823 0.004 0.000 0.654 116 V HN 0.365 nan 8.190 nan 0.000 0.451 120 C N 2.479 121.727 119.300 -0.086 0.000 2.522 120 C HA 0.156 4.719 4.460 0.172 0.000 0.271 120 C C 0.491 175.413 174.990 -0.112 0.000 1.425 120 C CA 0.471 59.381 59.018 -0.180 0.000 1.751 120 C CB -0.948 26.574 27.740 -0.365 0.000 1.775 120 C HN 0.370 nan 8.230 nan 0.000 0.557 121 R N -1.192 119.273 120.500 -0.058 0.000 3.656 121 R HA -0.161 4.282 4.340 0.172 0.000 0.297 121 R C -0.033 176.247 176.300 -0.033 0.000 1.166 121 R CA 0.696 56.772 56.100 -0.040 0.000 0.799 121 R CB -3.248 27.026 30.300 -0.044 0.000 1.285 121 R HN 0.583 nan 8.270 nan 0.000 0.477 122 C N 0.494 119.787 119.300 -0.012 0.000 2.653 122 C HA 0.163 4.726 4.460 0.172 0.000 0.421 122 C C 2.192 177.179 174.990 -0.006 0.000 1.334 122 C CA -0.004 59.019 59.018 0.007 0.000 1.885 122 C CB 1.132 28.919 27.740 0.079 0.000 2.645 122 C HN 0.505 nan 8.230 nan 0.000 0.601 123 S N 0.781 116.465 115.700 -0.027 0.000 2.496 123 S HA 0.041 4.614 4.470 0.172 0.000 0.224 123 S C 0.680 175.285 174.600 0.007 0.000 0.996 123 S CA 0.650 58.840 58.200 -0.017 0.000 0.927 123 S CB 0.016 63.196 63.200 -0.033 0.000 0.774 123 S HN 0.884 nan 8.310 nan 0.000 0.524 127 F N -1.005 118.638 119.950 -0.511 0.000 2.799 127 F HA 0.600 5.231 4.527 0.173 0.000 0.316 127 F C -2.126 173.481 175.800 -0.320 0.000 1.155 127 F CA -1.229 56.390 58.000 -0.635 0.000 0.916 127 F CB 0.890 39.548 39.000 -0.570 0.000 1.294 127 F HN 0.320 nan 8.300 nan 0.000 0.447 128 L N 2.235 123.452 121.223 -0.009 0.000 2.344 128 L HA 0.925 5.368 4.340 0.172 0.000 0.272 128 L C -0.794 176.103 176.870 0.044 0.000 1.035 128 L CA -1.411 53.427 54.840 -0.004 0.000 0.807 128 L CB 1.798 43.904 42.059 0.078 0.000 1.237 128 L HN 0.585 nan 8.230 nan 0.000 0.442 129 V N 0.855 120.759 119.914 -0.017 0.000 2.760 129 V HA 0.546 4.769 4.120 0.172 0.000 0.309 129 V C -0.010 176.010 176.094 -0.123 0.000 1.077 129 V CA -0.848 61.435 62.300 -0.028 0.000 0.910 129 V CB 1.907 33.746 31.823 0.028 0.000 1.008 129 V HN 0.875 nan 8.190 nan 0.000 0.424 130 A N 2.280 124.942 122.820 -0.264 0.000 2.440 130 A HA 0.446 4.869 4.320 0.172 0.000 0.251 130 A C 1.188 178.484 177.584 -0.480 0.000 1.089 130 A CA 0.254 52.031 52.037 -0.433 0.000 0.779 130 A CB 0.238 18.738 19.000 -0.832 0.000 1.022 130 A HN 1.188 nan 8.150 nan 0.000 0.492 131 E N 2.196 122.245 120.200 -0.252 0.000 2.219 131 E HA -0.228 4.225 4.350 0.172 0.000 0.198 131 E C 1.319 177.879 176.600 -0.068 0.000 0.998 131 E CA 1.977 58.317 56.400 -0.100 0.000 0.818 131 E CB -0.341 29.377 29.700 0.031 0.000 0.741 131 E HN 0.891 nan 8.360 nan 0.000 0.477 132 W N 0.519 121.844 121.300 0.041 0.000 3.197 132 W HA 0.256 5.018 4.660 0.171 0.000 0.274 132 W C 0.176 176.722 176.519 0.043 0.000 1.297 132 W CA -0.187 57.181 57.345 0.037 0.000 1.662 132 W CB -0.814 28.663 29.460 0.029 0.000 1.106 132 W HN 0.001 nan 8.180 nan 0.000 0.663 133 N N 2.631 121.014 118.700 -0.528 0.000 3.050 133 N HA -0.054 4.789 4.740 0.172 0.000 0.289 133 N C 1.199 176.657 175.510 -0.086 0.000 1.209 133 N CA -0.064 52.764 53.050 -0.370 0.000 1.154 133 N CB 0.372 38.440 38.487 -0.698 0.000 1.444 133 N HN -0.111 nan 8.380 nan 0.000 0.529 134 E N 1.121 121.345 120.200 0.040 0.000 2.097 134 E HA -0.162 4.291 4.350 0.172 0.000 0.196 134 E C -0.824 175.809 176.600 0.056 0.000 1.000 134 E CA 1.326 57.759 56.400 0.055 0.000 0.804 134 E CB -0.929 28.817 29.700 0.077 0.000 0.740 134 E HN 0.627 nan 8.360 nan 0.000 0.454 135 P HA -0.101 nan 4.420 nan 0.000 0.215 135 P C 1.704 179.038 177.300 0.057 0.000 1.153 135 P CA 1.660 64.790 63.100 0.050 0.000 0.853 135 P CB -0.052 31.669 31.700 0.034 0.000 0.788 136 S N -1.300 114.419 115.700 0.031 0.000 2.368 136 S HA -0.102 4.471 4.470 0.172 0.000 0.224 136 S C 1.873 176.614 174.600 0.234 0.000 1.029 136 S CA 0.850 59.092 58.200 0.070 0.000 0.988 136 S CB -1.039 62.194 63.200 0.055 0.000 0.838 136 S HN -0.072 nan 8.310 nan 0.000 0.462 137 I N 2.116 122.786 120.570 0.167 0.000 2.163 137 I HA -0.226 4.047 4.170 0.172 0.000 0.243 137 I C 2.131 178.366 176.117 0.196 0.000 1.085 137 I CA 1.294 62.709 61.300 0.191 0.000 1.347 137 I CB -0.483 37.570 38.000 0.089 0.000 1.044 137 I HN 0.331 nan 8.210 nan 0.000 0.408 138 N N 0.518 119.299 118.700 0.136 0.000 2.270 138 N HA -0.175 4.668 4.740 0.172 0.000 0.181 138 N C 1.731 177.300 175.510 0.097 0.000 1.016 138 N CA 1.077 54.187 53.050 0.100 0.000 0.870 138 N CB -0.472 38.056 38.487 0.069 0.000 0.979 138 N HN 0.314 nan 8.380 nan 0.000 0.431 139 F N 0.914 120.824 119.950 -0.066 0.000 2.102 139 F HA -0.210 4.421 4.527 0.172 0.000 0.298 139 F C 1.793 177.470 175.800 -0.206 0.000 1.105 139 F CA 1.408 59.293 58.000 -0.192 0.000 1.239 139 F CB -0.323 38.470 39.000 -0.345 0.000 0.991 139 F HN -0.064 nan 8.300 nan 0.000 0.474 140 Y N 0.539 120.992 120.300 0.256 0.000 2.337 140 Y HA -0.028 4.625 4.550 0.171 0.000 0.293 140 Y C 2.345 178.284 175.900 0.064 0.000 1.123 140 Y CA 1.189 59.385 58.100 0.160 0.000 1.201 140 Y CB -0.666 38.003 38.460 0.349 0.000 1.011 140 Y HN -0.006 nan 8.280 nan 0.000 0.545 141 K N 0.009 120.526 120.400 0.195 0.000 2.147 141 K HA -0.140 4.283 4.320 0.172 0.000 0.205 141 K C 2.038 178.652 176.600 0.024 0.000 1.049 141 K CA 1.024 57.372 56.287 0.102 0.000 0.936 141 K CB -0.132 32.414 32.500 0.078 0.000 0.722 141 K HN 0.251 nan 8.250 nan 0.000 0.446 142 R N 0.398 120.873 120.500 -0.042 0.000 2.241 142 R HA -0.059 4.384 4.340 0.172 0.000 0.224 142 R C 1.470 177.700 176.300 -0.117 0.000 1.101 142 R CA 0.915 56.956 56.100 -0.099 0.000 0.995 142 R CB 0.025 30.223 30.300 -0.170 0.000 0.870 142 R HN 0.110 nan 8.270 nan 0.000 0.463 143 R N -0.842 119.591 120.500 -0.111 0.000 2.393 143 R HA 0.124 4.567 4.340 0.172 0.000 0.244 143 R C 0.708 177.010 176.300 0.005 0.000 0.920 143 R CA 0.471 56.521 56.100 -0.083 0.000 1.076 143 R CB 1.066 31.291 30.300 -0.123 0.000 1.119 143 R HN 0.321 nan 8.270 nan 0.000 0.524 144 G N 0.260 109.075 108.800 0.024 0.000 2.179 144 G HA2 -0.270 3.793 3.960 0.172 0.000 0.220 144 G HA3 -0.270 3.793 3.960 0.172 0.000 0.220 144 G C 0.283 175.222 174.900 0.066 0.000 0.990 144 G CA -0.151 44.972 45.100 0.038 0.000 0.646 144 G HN 0.469 nan 8.290 nan 0.000 0.517 145 A N 0.071 122.961 122.820 0.117 0.000 2.425 145 A HA 0.747 5.170 4.320 0.172 0.000 0.242 145 A C 0.851 178.463 177.584 0.047 0.000 1.077 145 A CA 1.158 53.267 52.037 0.121 0.000 0.781 145 A CB 0.456 19.623 19.000 0.278 0.000 1.020 145 A HN 2.064 nan 8.150 nan 0.000 0.494 146 S N 0.237 115.924 115.700 -0.023 0.000 2.549 146 S HA 0.485 5.058 4.470 0.172 0.000 0.280 146 S C -1.147 173.400 174.600 -0.089 0.000 1.109 146 S CA -0.735 57.446 58.200 -0.032 0.000 0.905 146 S CB 1.767 64.955 63.200 -0.020 0.000 1.081 146 S HN 0.666 nan 8.310 nan 0.000 0.477 147 D N 1.861 122.227 120.400 -0.056 0.000 2.402 147 D HA 0.155 4.898 4.640 0.172 0.000 0.235 147 D C 0.817 177.090 176.300 -0.044 0.000 1.226 147 D CA -0.640 53.318 54.000 -0.070 0.000 0.918 147 D CB 0.670 41.453 40.800 -0.028 0.000 1.043 147 D HN 0.451 nan 8.370 nan 0.000 0.506 148 L N 3.546 124.721 121.223 -0.081 0.000 2.093 148 L HA -0.115 4.328 4.340 0.172 0.000 0.208 148 L C 2.066 179.024 176.870 0.147 0.000 1.085 148 L CA 1.514 56.360 54.840 0.011 0.000 0.755 148 L CB -0.683 41.322 42.059 -0.091 0.000 0.904 148 L HN 0.295 nan 8.230 nan 0.000 0.435 149 S N -0.893 114.870 115.700 0.106 0.000 2.359 149 S HA -0.190 4.383 4.470 0.172 0.000 0.224 149 S C 1.985 176.652 174.600 0.110 0.000 1.035 149 S CA 1.695 60.000 58.200 0.174 0.000 1.018 149 S CB -0.288 62.975 63.200 0.105 0.000 0.876 149 S HN 0.596 nan 8.310 nan 0.000 0.448 150 S N 1.041 116.773 115.700 0.054 0.000 2.377 150 S HA -0.007 4.566 4.470 0.172 0.000 0.223 150 S C 1.837 176.444 174.600 0.012 0.000 1.030 150 S CA 0.642 58.858 58.200 0.026 0.000 0.970 150 S CB -0.244 62.966 63.200 0.017 0.000 0.830 150 S HN 0.521 nan 8.310 nan 0.000 0.473 151 E N 1.086 121.298 120.200 0.021 0.000 2.077 151 E HA -0.123 4.330 4.350 0.172 0.000 0.193 151 E C 1.521 178.116 176.600 -0.007 0.000 0.989 151 E CA 0.964 57.371 56.400 0.010 0.000 0.800 151 E CB -0.067 29.645 29.700 0.021 0.000 0.746 151 E HN 0.560 nan 8.360 nan 0.000 0.452 152 E N -0.656 119.551 120.200 0.012 0.000 2.481 152 E HA 0.124 4.577 4.350 0.172 0.000 0.198 152 E C 0.226 176.617 176.600 -0.347 0.000 1.027 152 E CA 0.164 56.504 56.400 -0.100 0.000 0.900 152 E CB 1.091 30.836 29.700 0.075 0.000 0.993 152 E HN 0.266 nan 8.360 nan 0.000 0.482 153 G N 1.930 110.606 108.800 -0.207 0.000 2.368 153 G HA2 -0.235 3.828 3.960 0.172 0.000 0.290 153 G HA3 -0.235 3.828 3.960 0.172 0.000 0.290 153 G C -0.865 173.827 174.900 -0.347 0.000 1.098 153 G CA -0.137 44.819 45.100 -0.239 0.000 1.073 153 G HN 0.160 nan 8.290 nan 0.000 0.511 154 W N -0.021 121.309 121.300 0.050 0.000 2.656 154 W HA 0.728 5.492 4.660 0.172 0.000 0.327 154 W C 0.633 177.211 176.519 0.099 0.000 1.041 154 W CA -1.210 56.182 57.345 0.079 0.000 1.229 154 W CB 1.499 31.007 29.460 0.080 0.000 1.397 154 W HN 0.234 nan 8.180 nan 0.000 0.479 155 R N 2.548 123.298 120.500 0.416 0.000 2.562 155 R HA 0.554 4.997 4.340 0.172 0.000 0.298 155 R C -1.165 175.395 176.300 0.435 0.000 0.961 155 R CA -1.418 54.898 56.100 0.359 0.000 0.881 155 R CB 2.146 32.679 30.300 0.389 0.000 1.159 155 R HN 0.348 nan 8.270 nan 0.000 0.450 156 L N 3.030 124.423 121.223 0.285 0.000 2.290 156 L HA 0.447 4.890 4.340 0.172 0.000 0.284 156 L C -1.314 175.707 176.870 0.251 0.000 1.078 156 L CA 0.250 55.247 54.840 0.261 0.000 0.815 156 L CB 0.309 42.454 42.059 0.143 0.000 1.162 156 L HN 0.403 nan 8.230 nan 0.000 0.435 157 F N 3.874 123.862 119.950 0.063 0.000 2.598 157 F HA 0.706 5.336 4.527 0.172 0.000 0.327 157 F C -0.201 175.620 175.800 0.036 0.000 1.057 157 F CA -0.658 57.370 58.000 0.047 0.000 0.957 157 F CB 1.813 40.838 39.000 0.042 0.000 1.278 157 F HN 0.486 nan 8.300 nan 0.000 0.484 158 K N 0.707 121.228 120.400 0.201 0.000 2.512 158 K HA 0.823 5.246 4.320 0.172 0.000 0.263 158 K C -1.941 174.736 176.600 0.128 0.000 0.966 158 K CA -0.737 55.628 56.287 0.131 0.000 0.851 158 K CB 2.620 35.169 32.500 0.082 0.000 1.395 158 K HN 0.591 nan 8.250 nan 0.000 0.440 159 I N 2.099 122.736 120.570 0.112 0.000 2.468 159 I HA 0.214 4.488 4.170 0.172 0.000 0.285 159 I C -0.883 175.337 176.117 0.172 0.000 1.039 159 I CA -0.911 60.467 61.300 0.129 0.000 1.074 159 I CB 1.886 39.941 38.000 0.093 0.000 1.228 159 I HN 0.643 nan 8.210 nan 0.000 0.436 160 D N 4.820 125.388 120.400 0.280 0.000 2.377 160 D HA 0.086 4.829 4.640 0.172 0.000 0.245 160 D C 1.089 177.452 176.300 0.106 0.000 1.196 160 D CA -0.247 53.857 54.000 0.174 0.000 0.962 160 D CB 1.257 42.139 40.800 0.138 0.000 1.127 160 D HN 0.429 nan 8.370 nan 0.000 0.471 161 K N 0.761 121.166 120.400 0.008 0.000 2.089 161 K HA -0.250 4.173 4.320 0.172 0.000 0.210 161 K C 1.689 178.236 176.600 -0.089 0.000 1.048 161 K CA 1.892 58.160 56.287 -0.033 0.000 0.926 161 K CB 0.020 32.491 32.500 -0.048 0.000 0.714 161 K HN 0.538 nan 8.250 nan 0.000 0.448 162 E N -0.796 119.273 120.200 -0.218 0.000 2.160 162 E HA -0.243 4.210 4.350 0.172 0.000 0.195 162 E C 1.620 178.044 176.600 -0.293 0.000 0.991 162 E CA 1.413 57.622 56.400 -0.318 0.000 0.810 162 E CB -0.461 28.946 29.700 -0.489 0.000 0.742 162 E HN 0.431 nan 8.360 nan 0.000 0.466 163 Y N 1.044 121.344 120.300 0.001 0.000 2.243 163 Y HA 0.051 4.704 4.550 0.172 0.000 0.293 163 Y C 2.310 178.210 175.900 0.001 0.000 1.124 163 Y CA 0.636 58.739 58.100 0.005 0.000 1.159 163 Y CB -0.379 38.089 38.460 0.013 0.000 1.008 163 Y HN -0.033 nan 8.280 nan 0.000 0.527 164 L N -0.797 120.508 121.223 0.138 0.000 2.083 164 L HA -0.217 4.226 4.340 0.172 0.000 0.209 164 L C 2.368 179.258 176.870 0.033 0.000 1.083 164 L CA 0.882 55.764 54.840 0.070 0.000 0.752 164 L CB -0.660 41.422 42.059 0.039 0.000 0.899 164 L HN 0.254 nan 8.230 nan 0.000 0.433 165 L N 0.228 121.456 121.223 0.009 0.000 2.017 165 L HA -0.121 4.322 4.340 0.172 0.000 0.208 165 L C 1.782 178.655 176.870 0.005 0.000 1.073 165 L CA 1.692 56.528 54.840 -0.008 0.000 0.745 165 L CB -0.594 41.446 42.059 -0.032 0.000 0.894 165 L HN 0.083 nan 8.230 nan 0.000 0.432 169 T N -2.414 112.141 114.554 0.003 0.000 3.145 169 T HA 0.363 4.816 4.350 0.172 0.000 0.281 169 T C 0.318 175.020 174.700 0.003 0.000 1.003 169 T CA 0.258 62.358 62.100 0.000 0.000 0.901 169 T CB 0.391 69.258 68.868 -0.002 0.000 1.112 169 T HN 0.373 nan 8.240 nan 0.000 0.535 170 E N 0.000 120.204 120.200 0.007 0.000 2.725 170 E HA 0.000 4.453 4.350 0.172 0.000 0.291 170 E CA 0.000 56.405 56.400 0.008 0.000 0.976 170 E CB 0.000 29.708 29.700 0.014 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440