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 1tcu_1_B DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SXXXXXXXXX XXXXAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.590 176.600 -0.016 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.709 29.700 0.014 0.000 0.812 4 S N 0.558 116.234 115.700 -0.040 0.000 2.337 4 S HA 0.787 5.258 4.470 0.001 0.000 0.258 4 S C 1.094 175.655 174.600 -0.064 0.000 1.178 4 S CA 0.632 58.797 58.200 -0.058 0.000 1.023 4 S CB -0.365 62.768 63.200 -0.112 0.000 1.136 4 S HN 1.660 nan 8.310 nan 0.000 0.458 5 V N -0.224 119.641 119.914 -0.082 0.000 2.732 5 V HA 0.589 4.710 4.120 0.001 0.000 0.297 5 V C 0.178 176.221 176.094 -0.085 0.000 1.060 5 V CA -0.657 61.601 62.300 -0.069 0.000 1.038 5 V CB 0.392 32.179 31.823 -0.060 0.000 1.003 5 V HN 0.620 nan 8.190 nan 0.000 0.481 6 T N 4.015 118.533 114.554 -0.061 0.000 2.916 6 T HA 0.384 4.734 4.350 0.001 0.000 0.303 6 T C 0.870 175.531 174.700 -0.064 0.000 1.025 6 T CA 0.536 62.601 62.100 -0.059 0.000 1.142 6 T CB 1.092 69.940 68.868 -0.033 0.000 0.947 6 T HN 1.328 nan 8.240 nan 0.000 0.544 7 A N 4.448 127.215 122.820 -0.089 0.000 2.916 7 A HA 0.173 4.494 4.320 0.001 0.000 0.254 7 A C 1.018 178.607 177.584 0.007 0.000 1.544 7 A CA -0.738 51.233 52.037 -0.110 0.000 1.224 7 A CB -0.971 17.898 19.000 -0.218 0.000 1.012 7 A HN 0.910 nan 8.150 nan 0.000 0.636 8 N N -0.829 117.920 118.700 0.081 0.000 2.405 8 N HA 0.252 4.993 4.740 0.001 0.000 0.269 8 N C 0.848 176.521 175.510 0.271 0.000 1.249 8 N CA -0.799 52.364 53.050 0.188 0.000 0.974 8 N CB 0.569 39.103 38.487 0.079 0.000 1.204 8 N HN 0.015 nan 8.380 nan 0.000 0.565 9 I N 0.239 120.902 120.570 0.155 0.000 2.493 9 I HA -0.163 4.007 4.170 0.001 0.000 0.254 9 I C 1.975 178.089 176.117 -0.005 0.000 1.160 9 I CA 1.325 62.611 61.300 -0.022 0.000 1.445 9 I CB -0.668 37.183 38.000 -0.247 0.000 1.086 9 I HN 0.529 nan 8.210 nan 0.000 0.433 10 E N 0.352 120.553 120.200 0.002 0.000 2.051 10 E HA -0.099 4.251 4.350 0.001 0.000 0.189 10 E C 1.915 178.503 176.600 -0.021 0.000 0.979 10 E CA 0.742 57.131 56.400 -0.019 0.000 0.803 10 E CB -0.441 29.251 29.700 -0.012 0.000 0.761 10 E HN 0.504 nan 8.360 nan 0.000 0.451 11 N N 0.715 119.416 118.700 0.002 0.000 2.166 11 N HA -0.109 4.631 4.740 0.001 0.000 0.186 11 N C 1.990 177.496 175.510 -0.006 0.000 1.019 11 N CA 0.757 53.803 53.050 -0.007 0.000 0.856 11 N CB -0.304 38.175 38.487 -0.012 0.000 0.993 11 N HN -0.013 nan 8.380 nan 0.000 0.426 12 V N 1.221 121.156 119.914 0.035 0.000 2.548 12 V HA -0.108 4.013 4.120 0.001 0.000 0.249 12 V C 2.207 178.300 176.094 -0.002 0.000 1.055 12 V CA 1.202 63.537 62.300 0.058 0.000 1.065 12 V CB -0.307 31.641 31.823 0.208 0.000 0.681 12 V HN 0.258 nan 8.190 nan 0.000 0.462 13 K N 0.051 120.401 120.400 -0.083 0.000 2.057 13 K HA -0.158 4.162 4.320 0.001 0.000 0.207 13 K C 2.281 178.538 176.600 -0.572 0.000 1.049 13 K CA 1.318 57.400 56.287 -0.342 0.000 0.931 13 K CB -0.123 32.192 32.500 -0.308 0.000 0.714 13 K HN 0.399 nan 8.250 nan 0.000 0.440 14 K N 0.306 120.551 120.400 -0.258 0.000 2.057 14 K HA -0.095 4.225 4.320 0.001 0.000 0.206 14 K C 2.022 178.617 176.600 -0.007 0.000 1.050 14 K CA 1.133 57.346 56.287 -0.123 0.000 0.935 14 K CB -0.029 32.452 32.500 -0.032 0.000 0.715 14 K HN -0.053 nan 8.250 nan 0.000 0.439 15 V N 1.294 121.221 119.914 0.023 0.000 2.358 15 V HA -0.226 3.894 4.120 0.001 0.000 0.246 15 V C 2.302 178.469 176.094 0.122 0.000 1.047 15 V CA 2.000 64.370 62.300 0.116 0.000 1.035 15 V CB -0.558 31.351 31.823 0.143 0.000 0.658 15 V HN 0.345 nan 8.190 nan 0.000 0.452 16 A N -1.131 121.730 122.820 0.068 0.000 1.930 16 A HA -0.221 4.100 4.320 0.001 0.000 0.217 16 A C 1.997 179.694 177.584 0.187 0.000 1.175 16 A CA 1.731 53.834 52.037 0.111 0.000 0.627 16 A CB -0.787 18.271 19.000 0.095 0.000 0.815 16 A HN 0.730 nan 8.150 nan 0.000 0.443 17 H N -2.610 116.511 119.070 0.085 0.000 2.395 17 H HA -0.112 4.444 4.556 0.001 0.000 0.299 17 H C 2.090 177.480 175.328 0.104 0.000 1.070 17 H CA 1.069 57.158 56.048 0.070 0.000 1.356 17 H CB -0.115 29.680 29.762 0.054 0.000 1.401 17 H HN 0.783 nan 8.280 nan 0.000 0.524 18 H N 0.757 119.903 119.070 0.126 0.000 2.357 18 H HA -0.094 4.463 4.556 0.001 0.000 0.301 18 H C 2.168 177.502 175.328 0.010 0.000 1.082 18 H CA 1.060 57.141 56.048 0.055 0.000 1.342 18 H CB 0.175 29.964 29.762 0.045 0.000 1.389 18 H HN 0.232 nan 8.280 nan 0.000 0.511 19 I N 0.896 121.456 120.570 -0.016 0.000 2.361 19 I HA -0.275 3.896 4.170 0.001 0.000 0.251 19 I C 2.314 178.329 176.117 -0.170 0.000 1.133 19 I CA 1.229 62.433 61.300 -0.160 0.000 1.413 19 I CB -0.202 37.755 38.000 -0.071 0.000 1.073 19 I HN 0.412 nan 8.210 nan 0.000 0.424 20 Q N 0.404 120.172 119.800 -0.053 0.000 2.369 20 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 20 Q C 2.010 177.972 176.000 -0.063 0.000 0.963 20 Q CA 0.928 56.690 55.803 -0.068 0.000 0.894 20 Q CB 0.080 28.822 28.738 0.006 0.000 0.965 20 Q HN 0.471 nan 8.270 nan 0.000 0.475 21 K N 0.160 120.552 120.400 -0.013 0.000 2.167 21 K HA 0.002 4.323 4.320 0.001 0.000 0.203 21 K C 1.639 178.216 176.600 -0.039 0.000 1.052 21 K CA 0.671 56.959 56.287 0.002 0.000 0.956 21 K CB 0.214 32.763 32.500 0.082 0.000 0.735 21 K HN 0.163 nan 8.250 nan 0.000 0.451 22 L N 0.524 121.692 121.223 -0.092 0.000 2.554 22 L HA 0.039 4.380 4.340 0.001 0.000 0.226 22 L C 0.102 176.858 176.870 -0.191 0.000 1.137 22 L CA 0.445 55.204 54.840 -0.135 0.000 0.863 22 L CB 0.031 41.974 42.059 -0.193 0.000 0.985 22 L HN 0.028 nan 8.230 nan 0.000 0.451 23 T N -1.949 112.458 114.554 -0.245 0.000 3.012 23 T HA 0.109 4.459 4.350 0.001 0.000 0.330 23 T C 0.569 175.134 174.700 -0.226 0.000 1.321 23 T CA -0.333 61.589 62.100 -0.298 0.000 1.067 23 T CB 2.023 70.519 68.868 -0.619 0.000 1.235 23 T HN 0.040 nan 8.240 nan 0.000 0.479 24 S N 1.139 116.752 115.700 -0.145 0.000 2.524 24 S HA 0.247 4.717 4.470 0.001 0.000 0.216 24 S C 0.702 175.264 174.600 -0.064 0.000 0.987 24 S CA -0.198 57.950 58.200 -0.088 0.000 0.909 24 S CB -0.478 62.690 63.200 -0.052 0.000 0.781 24 S HN 0.669 nan 8.310 nan 0.000 0.521 25 I N 2.961 123.486 120.570 -0.075 0.000 2.587 25 I HA 0.099 4.269 4.170 0.001 0.000 0.284 25 I C -0.539 175.612 176.117 0.058 0.000 1.134 25 I CA -0.245 61.068 61.300 0.021 0.000 1.410 25 I CB 0.858 38.926 38.000 0.114 0.000 1.392 25 I HN 0.004 nan 8.210 nan 0.000 0.545 26 V N 9.685 129.643 119.914 0.073 0.000 2.320 26 V HA 0.217 4.338 4.120 0.001 0.000 0.265 26 V C -1.846 174.320 176.094 0.119 0.000 1.048 26 V CA -1.599 60.755 62.300 0.091 0.000 0.865 26 V CB 0.453 32.307 31.823 0.052 0.000 1.043 26 V HN 0.595 nan 8.190 nan 0.000 0.474 27 P HA 0.236 nan 4.420 nan 0.000 0.276 27 P C 0.103 177.445 177.300 0.071 0.000 1.230 27 P CA -0.095 63.080 63.100 0.126 0.000 0.776 27 P CB 1.487 33.262 31.700 0.125 0.000 0.888 28 E N 1.553 121.778 120.200 0.042 0.000 2.307 28 E HA 0.129 4.479 4.350 0.001 0.000 0.195 28 E C 0.162 176.767 176.600 0.008 0.000 0.975 28 E CA 0.384 56.797 56.400 0.023 0.000 0.878 28 E CB 0.128 29.837 29.700 0.014 0.000 0.845 28 E HN 0.419 nan 8.360 nan 0.000 0.488 29 I N 0.506 121.076 120.570 0.001 0.000 2.466 29 I HA 0.327 4.497 4.170 0.001 0.000 0.289 29 I C 0.114 176.221 176.117 -0.018 0.000 1.026 29 I CA -0.718 60.575 61.300 -0.012 0.000 1.078 29 I CB 2.227 40.213 38.000 -0.023 0.000 1.249 29 I HN -0.149 nan 8.210 nan 0.000 0.429 30 G N 6.409 115.201 108.800 -0.014 0.000 2.367 30 G HA2 0.796 4.756 3.960 0.001 0.000 0.314 30 G HA3 0.796 4.756 3.960 0.001 0.000 0.314 30 G C -0.715 174.189 174.900 0.007 0.000 1.130 30 G CA -0.389 44.699 45.100 -0.021 0.000 0.864 30 G HN 0.499 nan 8.290 nan 0.000 0.486 31 I N 1.820 122.397 120.570 0.011 0.000 2.478 31 I HA 0.316 4.487 4.170 0.001 0.000 0.287 31 I C -0.604 175.542 176.117 0.048 0.000 1.042 31 I CA -0.551 60.789 61.300 0.067 0.000 1.067 31 I CB 2.276 40.332 38.000 0.094 0.000 1.233 31 I HN 0.218 nan 8.210 nan 0.000 0.431 32 I N 5.241 125.850 120.570 0.064 0.000 2.330 32 I HA 0.298 4.468 4.170 0.001 0.000 0.289 32 I C -0.436 175.698 176.117 0.029 0.000 1.001 32 I CA -0.421 60.901 61.300 0.037 0.000 1.193 32 I CB 1.331 39.343 38.000 0.021 0.000 1.345 32 I HN 0.539 nan 8.210 nan 0.000 0.461 33 C N 5.356 124.657 119.300 0.001 0.000 2.303 33 C HA 0.410 4.870 4.460 0.001 0.000 0.341 33 C C 1.570 176.557 174.990 -0.005 0.000 1.244 33 C CA -0.308 58.690 59.018 -0.034 0.000 1.765 33 C CB -0.059 27.650 27.740 -0.052 0.000 2.379 33 C HN 1.051 nan 8.230 nan 0.000 0.530 34 G N 2.074 110.878 108.800 0.007 0.000 2.645 34 G HA2 -0.009 3.951 3.960 0.001 0.000 0.207 34 G HA3 -0.009 3.951 3.960 0.001 0.000 0.207 34 G C 1.501 176.436 174.900 0.057 0.000 1.145 34 G CA 0.852 45.989 45.100 0.062 0.000 0.831 34 G HN 0.681 nan 8.290 nan 0.000 0.563 35 S N 0.003 115.720 115.700 0.028 0.000 2.444 35 S HA 0.251 4.721 4.470 0.001 0.000 0.223 35 S C 1.790 176.389 174.600 -0.001 0.000 1.054 35 S CA 0.721 58.941 58.200 0.034 0.000 0.947 35 S CB -0.267 62.969 63.200 0.061 0.000 0.850 35 S HN 0.432 nan 8.310 nan 0.000 0.527 36 G N 1.460 110.227 108.800 -0.056 0.000 3.506 36 G HA2 0.583 4.544 3.960 0.001 0.000 0.268 36 G HA3 0.583 4.544 3.960 0.001 0.000 0.268 36 G C 0.754 175.607 174.900 -0.079 0.000 0.959 36 G CA 0.214 45.267 45.100 -0.078 0.000 1.823 36 G HN 0.608 nan 8.290 nan 0.000 0.615 37 L N 1.309 122.508 121.223 -0.041 0.000 2.102 37 L HA 0.387 4.727 4.340 0.001 0.000 0.202 37 L C 2.767 179.616 176.870 -0.036 0.000 1.076 37 L CA 2.056 56.874 54.840 -0.036 0.000 0.761 37 L CB -1.309 40.739 42.059 -0.018 0.000 0.921 37 L HN 0.454 nan 8.230 nan 0.000 0.444 38 G N -0.111 108.673 108.800 -0.027 0.000 2.498 38 G HA2 0.224 4.184 3.960 0.001 0.000 0.219 38 G HA3 0.224 4.184 3.960 0.001 0.000 0.219 38 G C 0.917 175.802 174.900 -0.025 0.000 1.119 38 G CA 1.128 46.214 45.100 -0.023 0.000 0.766 38 G HN 0.967 nan 8.290 nan 0.000 0.552 39 K N -0.977 119.402 120.400 -0.035 0.000 2.185 39 K HA 0.802 5.123 4.320 0.001 0.000 0.240 39 K C 0.840 177.410 176.600 -0.049 0.000 0.983 39 K CA -0.151 56.113 56.287 -0.037 0.000 0.873 39 K CB 0.706 33.180 32.500 -0.042 0.000 1.118 39 K HN 0.599 nan 8.250 nan 0.000 0.441 40 L N -1.219 119.983 121.223 -0.035 0.000 2.590 40 L HA -0.224 4.116 4.340 0.001 0.000 0.437 40 L C 1.966 178.828 176.870 -0.013 0.000 0.699 40 L CA 3.232 58.057 54.840 -0.025 0.000 3.223 40 L CB -1.791 40.233 42.059 -0.059 0.000 0.615 40 L HN 1.201 nan 8.230 nan 0.000 0.771 41 A N -1.203 121.603 122.820 -0.023 0.000 2.168 41 A HA -0.009 4.312 4.320 0.001 0.000 0.215 41 A C 1.550 179.127 177.584 -0.012 0.000 1.152 41 A CA 1.695 53.720 52.037 -0.020 0.000 0.716 41 A CB -0.486 18.496 19.000 -0.030 0.000 0.794 41 A HN 0.702 nan 8.150 nan 0.000 0.465 42 D N -0.388 120.007 120.400 -0.009 0.000 2.197 42 D HA 0.050 4.690 4.640 0.001 0.000 0.212 42 D C 2.042 178.344 176.300 0.004 0.000 0.963 42 D CA 1.307 55.306 54.000 -0.003 0.000 0.864 42 D CB -0.548 40.249 40.800 -0.004 0.000 1.009 42 D HN 0.349 nan 8.370 nan 0.000 0.479 43 G N 0.770 109.575 108.800 0.008 0.000 2.598 43 G HA2 -0.042 3.918 3.960 0.001 0.000 0.215 43 G HA3 -0.042 3.918 3.960 0.001 0.000 0.215 43 G C 0.655 175.566 174.900 0.018 0.000 1.131 43 G CA 0.362 45.471 45.100 0.016 0.000 0.785 43 G HN 0.278 nan 8.290 nan 0.000 0.539 44 V N -0.517 119.407 119.914 0.016 0.000 2.458 44 V HA 0.261 4.382 4.120 0.001 0.000 0.287 44 V C 0.068 176.176 176.094 0.022 0.000 1.009 44 V CA -1.046 61.266 62.300 0.020 0.000 1.091 44 V CB -0.067 31.766 31.823 0.017 0.000 0.960 44 V HN 0.169 nan 8.190 nan 0.000 0.476 45 K N 3.671 124.086 120.400 0.025 0.000 2.270 45 K HA 0.265 4.586 4.320 0.001 0.000 0.276 45 K C 0.047 176.664 176.600 0.028 0.000 1.023 45 K CA -0.188 56.114 56.287 0.023 0.000 0.955 45 K CB 0.310 32.823 32.500 0.022 0.000 0.975 45 K HN 0.892 nan 8.250 nan 0.000 0.471 46 D N 1.401 121.816 120.400 0.025 0.000 2.699 46 D HA -0.170 4.470 4.640 0.001 0.000 0.239 46 D C -0.380 175.943 176.300 0.038 0.000 1.136 46 D CA 0.977 54.993 54.000 0.027 0.000 0.668 46 D CB -1.048 39.767 40.800 0.025 0.000 1.060 46 D HN 0.655 nan 8.370 nan 0.000 0.429 47 K N -0.268 120.154 120.400 0.036 0.000 2.258 47 K HA 0.458 4.778 4.320 0.001 0.000 0.264 47 K C 0.152 176.785 176.600 0.054 0.000 1.007 47 K CA -0.330 55.987 56.287 0.050 0.000 0.941 47 K CB 1.266 33.786 32.500 0.035 0.000 0.966 47 K HN 0.028 nan 8.250 nan 0.000 0.480 48 I N 2.902 123.524 120.570 0.087 0.000 2.521 48 I HA 0.086 4.256 4.170 0.001 0.000 0.277 48 I C -0.737 175.441 176.117 0.102 0.000 1.054 48 I CA -0.464 60.882 61.300 0.077 0.000 1.117 48 I CB 1.099 39.136 38.000 0.062 0.000 1.217 48 I HN 0.703 nan 8.210 nan 0.000 0.469 49 T N 6.547 121.132 114.554 0.051 0.000 2.752 49 T HA 0.380 4.731 4.350 0.001 0.000 0.295 49 T C 0.403 175.118 174.700 0.024 0.000 0.923 49 T CA 0.045 62.165 62.100 0.033 0.000 1.112 49 T CB 0.578 69.445 68.868 -0.001 0.000 0.884 49 T HN 0.162 nan 8.240 nan 0.000 0.525 50 I N 6.803 127.399 120.570 0.044 0.000 2.405 50 I HA 0.313 4.484 4.170 0.001 0.000 0.280 50 I C -2.278 173.834 176.117 -0.009 0.000 1.027 50 I CA -3.474 57.835 61.300 0.015 0.000 1.161 50 I CB 0.847 38.870 38.000 0.039 0.000 1.300 50 I HN 0.264 nan 8.210 nan 0.000 0.463 51 P HA -0.014 nan 4.420 nan 0.000 0.266 51 P C 0.565 177.903 177.300 0.064 0.000 1.193 51 P CA 0.140 63.215 63.100 -0.041 0.000 0.770 51 P CB 0.496 32.184 31.700 -0.019 0.000 0.836 52 Y N 0.677 120.960 120.300 -0.028 0.000 2.274 52 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 52 Y C 2.433 178.382 175.900 0.081 0.000 1.145 52 Y CA 1.757 59.868 58.100 0.020 0.000 1.203 52 Y CB -2.136 36.466 38.460 0.236 0.000 0.984 52 Y HN 0.366 nan 8.280 nan 0.000 0.533 53 T N -2.206 112.480 114.554 0.219 0.000 2.915 53 T HA -0.150 4.200 4.350 0.001 0.000 0.269 53 T C 1.731 176.503 174.700 0.120 0.000 1.071 53 T CA 1.257 63.451 62.100 0.158 0.000 1.132 53 T CB -0.127 68.807 68.868 0.110 0.000 0.878 53 T HN -0.052 nan 8.240 nan 0.000 0.479 54 K N 0.929 121.379 120.400 0.083 0.000 2.525 54 K HA 0.300 4.620 4.320 0.001 0.000 0.192 54 K C -0.161 176.469 176.600 0.051 0.000 1.029 54 K CA 0.052 56.374 56.287 0.059 0.000 1.029 54 K CB -0.469 32.033 32.500 0.004 0.000 0.814 54 K HN 0.560 nan 8.250 nan 0.000 0.503 55 I N 2.475 123.087 120.570 0.070 0.000 2.410 55 I HA 0.299 4.469 4.170 0.001 0.000 0.286 55 I C -2.371 173.876 176.117 0.217 0.000 1.009 55 I CA -2.614 58.749 61.300 0.106 0.000 1.111 55 I CB 1.893 39.863 38.000 -0.050 0.000 1.262 55 I HN -0.092 nan 8.210 nan 0.000 0.443 56 P HA 0.186 nan 4.420 nan 0.000 0.276 56 P C -0.121 177.267 177.300 0.146 0.000 1.230 56 P CA 0.174 63.372 63.100 0.164 0.000 0.776 56 P CB 0.884 32.653 31.700 0.114 0.000 0.888 57 N N -1.245 117.514 118.700 0.099 0.000 2.951 57 N HA -0.235 4.505 4.740 0.001 0.000 0.213 57 N C -0.182 175.342 175.510 0.022 0.000 0.877 57 N CA 0.462 53.539 53.050 0.045 0.000 1.042 57 N CB -1.400 37.104 38.487 0.029 0.000 1.005 57 N HN 0.396 nan 8.380 nan 0.000 0.604 58 F N 4.289 124.208 119.950 -0.052 0.000 2.495 58 F HA 0.240 4.768 4.527 0.001 0.000 0.365 58 F C -1.651 174.063 175.800 -0.144 0.000 1.090 58 F CA -1.428 56.496 58.000 -0.127 0.000 1.235 58 F CB 0.613 39.554 39.000 -0.098 0.000 1.119 58 F HN -0.072 nan 8.300 nan 0.000 0.562 59 P HA 0.052 nan 4.420 nan 0.000 0.272 59 P C -1.705 175.663 177.300 0.113 0.000 1.223 59 P CA -0.169 62.691 63.100 -0.399 0.000 0.784 59 P CB 0.819 31.845 31.700 -1.123 0.000 0.923 60 Q N 0.131 120.099 119.800 0.281 0.000 2.337 60 Q HA 0.355 4.696 4.340 0.001 0.000 0.266 60 Q C 0.135 176.401 176.000 0.442 0.000 1.023 60 Q CA -0.741 55.323 55.803 0.435 0.000 0.829 60 Q CB 1.654 30.570 28.738 0.297 0.000 1.306 60 Q HN 0.475 nan 8.270 nan 0.000 0.449 61 T N -1.614 113.151 114.554 0.352 0.000 2.855 61 T HA 0.274 4.625 4.350 0.001 0.000 0.314 61 T C 0.610 175.445 174.700 0.224 0.000 1.077 61 T CA -0.458 61.759 62.100 0.194 0.000 1.095 61 T CB 0.599 69.494 68.868 0.044 0.000 0.987 61 T HN 0.681 nan 8.240 nan 0.000 0.546 62 S N 2.518 118.355 115.700 0.228 0.000 3.036 62 S HA 0.631 5.101 4.470 0.001 0.000 0.301 62 S C 1.337 175.999 174.600 0.103 0.000 1.205 62 S CA -0.396 57.905 58.200 0.167 0.000 0.999 62 S CB -1.681 61.605 63.200 0.142 0.000 1.337 62 S HN 2.091 nan 8.310 nan 0.000 0.515 63 V N 1.031 120.998 119.914 0.089 0.000 0.689 63 V HA -0.100 4.021 4.120 0.001 0.000 0.092 63 V C 2.417 178.538 176.094 0.045 0.000 0.800 63 V CA 3.792 66.127 62.300 0.059 0.000 3.103 63 V CB -1.511 30.342 31.823 0.051 0.000 0.202 63 V HN 2.461 nan 8.190 nan 0.000 0.115 64 V N -2.332 117.604 119.914 0.037 0.000 2.199 64 V HA 0.301 4.422 4.120 0.001 0.000 0.113 64 V C 1.953 178.059 176.094 0.019 0.000 0.603 64 V CA 3.053 65.370 62.300 0.029 0.000 1.413 64 V CB -2.010 29.834 31.823 0.035 0.000 1.568 64 V HN 3.290 nan 8.190 nan 0.000 0.958 65 G N -3.064 105.746 108.800 0.017 0.000 2.184 65 G HA2 0.418 4.378 3.960 0.001 0.000 0.264 65 G HA3 0.418 4.378 3.960 0.001 0.000 0.264 65 G C 0.842 175.742 174.900 0.000 0.000 0.975 65 G CA 1.683 46.788 45.100 0.009 0.000 0.642 65 G HN 3.280 nan 8.290 nan 0.000 0.536 66 H N -1.298 117.770 119.070 -0.003 0.000 2.991 66 H HA 0.999 5.555 4.556 0.001 0.000 0.304 66 H C 0.346 175.652 175.328 -0.037 0.000 1.040 66 H CA 0.699 56.734 56.048 -0.022 0.000 1.410 66 H CB 0.418 30.167 29.762 -0.021 0.000 1.529 66 H HN 1.431 nan 8.280 nan 0.000 0.509 67 S N 1.381 117.050 115.700 -0.052 0.000 2.576 67 S HA 0.604 5.075 4.470 0.001 0.000 0.276 67 S C 1.209 175.693 174.600 -0.194 0.000 1.339 67 S CA -0.089 58.064 58.200 -0.078 0.000 1.039 67 S CB 0.270 63.436 63.200 -0.058 0.000 0.902 67 S HN 1.478 nan 8.310 nan 0.000 0.516 68 G N 1.726 110.331 108.800 -0.325 0.000 2.503 68 G HA2 0.516 4.477 3.960 0.001 0.000 0.257 68 G HA3 0.516 4.477 3.960 0.001 0.000 0.257 68 G C -0.383 173.857 174.900 -1.101 0.000 1.214 68 G CA -0.472 44.147 45.100 -0.803 0.000 0.839 68 G HN 0.716 nan 8.290 nan 0.000 0.559 69 N N -0.405 117.694 118.700 -1.002 0.000 2.277 69 N HA 0.298 5.039 4.740 0.001 0.000 0.286 69 N C -1.763 173.641 175.510 -0.175 0.000 1.140 69 N CA -0.619 52.126 53.050 -0.509 0.000 0.799 69 N CB 2.606 40.952 38.487 -0.235 0.000 1.596 69 N HN 0.254 nan 8.380 nan 0.000 0.473 70 L N 2.445 123.686 121.223 0.031 0.000 2.313 70 L HA 0.543 4.883 4.340 0.001 0.000 0.273 70 L C -0.815 176.060 176.870 0.008 0.000 1.028 70 L CA -0.316 54.564 54.840 0.068 0.000 0.871 70 L CB 0.264 42.375 42.059 0.086 0.000 1.242 70 L HN 0.460 nan 8.230 nan 0.000 0.434 71 I N 4.704 125.222 120.570 -0.087 0.000 2.312 71 I HA 0.273 4.443 4.170 0.001 0.000 0.291 71 I C -0.472 175.560 176.117 -0.140 0.000 1.031 71 I CA -0.146 61.135 61.300 -0.032 0.000 1.293 71 I CB 0.450 38.431 38.000 -0.033 0.000 1.403 71 I HN 0.320 nan 8.210 nan 0.000 0.484 72 F N 3.956 123.901 119.950 -0.008 0.000 2.432 72 F HA 0.846 5.373 4.527 0.001 0.000 0.329 72 F C 0.952 176.751 175.800 -0.001 0.000 1.076 72 F CA -0.148 57.850 58.000 -0.003 0.000 1.018 72 F CB 1.805 40.799 39.000 -0.010 0.000 1.201 72 F HN 0.566 nan 8.300 nan 0.000 0.489 73 G N 0.107 109.013 108.800 0.177 0.000 2.367 73 G HA2 0.436 4.397 3.960 0.001 0.000 0.272 73 G HA3 0.436 4.397 3.960 0.001 0.000 0.272 73 G C -1.513 173.429 174.900 0.070 0.000 1.271 73 G CA -0.384 44.777 45.100 0.101 0.000 0.893 73 G HN 0.791 nan 8.290 nan 0.000 0.485 74 T N -1.430 113.152 114.554 0.047 0.000 2.861 74 T HA 0.761 5.111 4.350 0.001 0.000 0.287 74 T C -0.818 173.899 174.700 0.028 0.000 1.003 74 T CA -0.624 61.498 62.100 0.036 0.000 0.977 74 T CB 1.836 70.723 68.868 0.032 0.000 0.996 74 T HN 0.680 nan 8.240 nan 0.000 0.448 75 L N 3.124 124.361 121.223 0.024 0.000 2.406 75 L HA 0.448 4.789 4.340 0.001 0.000 0.272 75 L C 0.207 177.089 176.870 0.021 0.000 0.980 75 L CA -0.922 53.934 54.840 0.025 0.000 0.831 75 L CB 2.093 44.169 42.059 0.029 0.000 1.253 75 L HN 1.187 nan 8.230 nan 0.000 0.406 76 S N 1.222 116.936 115.700 0.023 0.000 3.550 76 S HA -0.208 4.263 4.470 0.001 0.000 0.372 76 S C 0.961 175.568 174.600 0.012 0.000 0.966 76 S CA 0.642 58.853 58.200 0.019 0.000 1.229 76 S CB -1.949 61.264 63.200 0.021 0.000 0.917 76 S HN 1.583 nan 8.310 nan 0.000 0.496 77 G N -0.433 108.375 108.800 0.013 0.000 2.153 77 G HA2 -0.296 3.665 3.960 0.001 0.000 0.252 77 G HA3 -0.296 3.665 3.960 0.001 0.000 0.252 77 G C 0.011 174.916 174.900 0.009 0.000 0.994 77 G CA 0.402 45.509 45.100 0.011 0.000 0.698 77 G HN 0.886 nan 8.290 nan 0.000 0.521 78 R N -0.183 120.323 120.500 0.010 0.000 2.686 78 R HA 0.441 4.781 4.340 0.001 0.000 0.283 78 R C -0.008 176.303 176.300 0.020 0.000 0.978 78 R CA -0.875 55.231 56.100 0.010 0.000 0.897 78 R CB 1.183 31.482 30.300 -0.002 0.000 1.192 78 R HN 0.269 nan 8.270 nan 0.000 0.457 79 K N 1.593 122.010 120.400 0.027 0.000 2.298 79 K HA 0.364 4.685 4.320 0.001 0.000 0.280 79 K C 0.347 176.970 176.600 0.039 0.000 1.032 79 K CA -0.417 55.898 56.287 0.046 0.000 0.958 79 K CB 1.066 33.603 32.500 0.062 0.000 0.978 79 K HN 0.459 nan 8.250 nan 0.000 0.472 80 V N -0.927 119.008 119.914 0.036 0.000 3.130 80 V HA 0.673 4.794 4.120 0.001 0.000 0.310 80 V C -1.124 174.915 176.094 -0.092 0.000 1.158 80 V CA -1.000 61.294 62.300 -0.011 0.000 1.029 80 V CB 2.057 33.872 31.823 -0.014 0.000 1.057 80 V HN 0.467 nan 8.190 nan 0.000 0.436 81 V N 2.501 122.298 119.914 -0.194 0.000 2.569 81 V HA 0.742 4.863 4.120 0.001 0.000 0.301 81 V C -0.988 174.942 176.094 -0.273 0.000 1.044 81 V CA -0.212 61.804 62.300 -0.474 0.000 0.874 81 V CB 1.867 33.270 31.823 -0.701 0.000 1.002 81 V HN 0.974 nan 8.190 nan 0.000 0.424 82 V N 7.880 127.646 119.914 -0.246 0.000 2.417 82 V HA 0.482 4.603 4.120 0.001 0.000 0.291 82 V C 0.311 176.367 176.094 -0.063 0.000 1.024 82 V CA -0.508 61.729 62.300 -0.106 0.000 0.861 82 V CB 1.711 33.495 31.823 -0.065 0.000 0.985 82 V HN 0.892 nan 8.190 nan 0.000 0.436 83 M N 4.429 124.034 119.600 0.008 0.000 2.146 83 M HA 0.310 4.791 4.480 0.001 0.000 0.352 83 M C 0.018 176.360 176.300 0.070 0.000 1.343 83 M CA 0.230 55.596 55.300 0.111 0.000 1.115 83 M CB 0.685 33.369 32.600 0.139 0.000 1.657 83 M HN 0.703 nan 8.290 nan 0.000 0.471 84 Q N 3.220 123.053 119.800 0.056 0.000 2.506 84 Q HA 0.496 4.836 4.340 0.001 0.000 0.242 84 Q C -0.690 175.268 176.000 -0.069 0.000 1.060 84 Q CA -0.322 55.460 55.803 -0.035 0.000 0.826 84 Q CB 0.937 29.621 28.738 -0.090 0.000 1.169 84 Q HN 0.975 nan 8.270 nan 0.000 0.521 85 G N 3.556 112.339 108.800 -0.029 0.000 3.071 85 G HA2 -0.100 3.861 3.960 0.001 0.000 0.620 85 G HA3 -0.100 3.861 3.960 0.001 0.000 0.620 85 G C -0.989 173.805 174.900 -0.176 0.000 1.204 85 G CA -0.945 44.107 45.100 -0.081 0.000 1.200 85 G HN 0.548 nan 8.290 nan 0.000 0.530 86 R N 0.181 120.515 120.500 -0.276 0.000 2.607 86 R HA 0.775 5.116 4.340 0.001 0.000 0.261 86 R C -0.553 175.274 176.300 -0.788 0.000 1.051 86 R CA -0.630 55.206 56.100 -0.439 0.000 1.110 86 R CB 0.922 30.983 30.300 -0.397 0.000 1.158 86 R HN 0.307 nan 8.270 nan 0.000 0.543 87 F N 1.033 120.737 119.950 -0.411 0.000 2.427 87 F HA 0.322 4.849 4.527 0.001 0.000 0.348 87 F C 0.348 175.928 175.800 -0.367 0.000 1.125 87 F CA -0.688 57.062 58.000 -0.416 0.000 0.989 87 F CB 1.094 39.714 39.000 -0.634 0.000 1.165 87 F HN 0.185 nan 8.300 nan 0.000 0.442 88 H N 4.393 123.495 119.070 0.054 0.000 2.463 88 H HA 0.280 4.836 4.556 0.001 0.000 0.332 88 H C 0.825 176.023 175.328 -0.217 0.000 1.127 88 H CA -0.640 55.239 56.048 -0.281 0.000 1.238 88 H CB 1.961 31.101 29.762 -1.037 0.000 1.478 88 H HN 0.571 nan 8.280 nan 0.000 0.499 89 M N 1.955 121.537 119.600 -0.029 0.000 2.213 89 M HA -0.147 4.333 4.480 0.001 0.000 0.263 89 M C 1.885 178.186 176.300 0.003 0.000 1.062 89 M CA 1.273 56.592 55.300 0.031 0.000 1.105 89 M CB -0.985 31.667 32.600 0.086 0.000 1.385 89 M HN 0.652 nan 8.290 nan 0.000 0.417 90 Y N 0.106 120.471 120.300 0.109 0.000 2.421 90 Y HA 0.001 4.552 4.550 0.001 0.000 0.292 90 Y C 1.753 177.646 175.900 -0.012 0.000 1.136 90 Y CA 0.585 58.702 58.100 0.028 0.000 1.255 90 Y CB -1.251 37.203 38.460 -0.011 0.000 0.991 90 Y HN 0.148 nan 8.280 nan 0.000 0.552 91 E N 0.713 120.836 120.200 -0.128 0.000 2.347 91 E HA 0.048 4.399 4.350 0.001 0.000 0.196 91 E C 1.789 178.213 176.600 -0.293 0.000 1.008 91 E CA 1.007 57.309 56.400 -0.164 0.000 0.852 91 E CB -0.297 29.212 29.700 -0.318 0.000 0.783 91 E HN 0.744 nan 8.360 nan 0.000 0.505 92 G N 0.280 108.950 108.800 -0.216 0.000 2.168 92 G HA2 -0.233 3.728 3.960 0.001 0.000 0.197 92 G HA3 -0.233 3.728 3.960 0.001 0.000 0.197 92 G C -0.169 174.639 174.900 -0.152 0.000 0.997 92 G CA -0.193 44.807 45.100 -0.166 0.000 0.658 92 G HN 0.118 nan 8.290 nan 0.000 0.513 93 Y N 2.332 122.631 120.300 -0.002 0.000 2.480 93 Y HA 0.456 5.006 4.550 0.001 0.000 0.338 93 Y C 1.519 177.390 175.900 -0.048 0.000 1.220 93 Y CA -0.014 58.074 58.100 -0.020 0.000 1.430 93 Y CB 0.728 39.187 38.460 -0.001 0.000 1.311 93 Y HN 0.402 nan 8.280 nan 0.000 0.575 94 S N 1.022 116.786 115.700 0.107 0.000 2.645 94 S HA 0.152 4.623 4.470 0.001 0.000 0.266 94 S C 0.900 175.482 174.600 -0.030 0.000 1.258 94 S CA -0.725 57.483 58.200 0.014 0.000 0.990 94 S CB 0.719 63.908 63.200 -0.018 0.000 0.967 94 S HN 0.679 nan 8.310 nan 0.000 0.556 95 N N 1.450 120.122 118.700 -0.046 0.000 2.120 95 N HA -0.110 4.630 4.740 0.001 0.000 0.188 95 N C 1.137 176.569 175.510 -0.130 0.000 1.024 95 N CA 1.522 54.529 53.050 -0.071 0.000 0.852 95 N CB -0.663 37.788 38.487 -0.060 0.000 1.003 95 N HN 0.664 nan 8.380 nan 0.000 0.424 96 D N -0.035 120.283 120.400 -0.136 0.000 2.144 96 D HA -0.059 4.582 4.640 0.001 0.000 0.200 96 D C 1.480 177.619 176.300 -0.269 0.000 0.978 96 D CA 1.002 54.892 54.000 -0.182 0.000 0.833 96 D CB -0.162 40.552 40.800 -0.143 0.000 0.961 96 D HN 0.234 nan 8.370 nan 0.000 0.470 97 T N 0.809 115.195 114.554 -0.280 0.000 2.746 97 T HA -0.081 4.269 4.350 0.001 0.000 0.267 97 T C 2.254 176.571 174.700 -0.638 0.000 1.039 97 T CA 0.597 62.413 62.100 -0.473 0.000 1.142 97 T CB -0.100 68.540 68.868 -0.380 0.000 0.866 97 T HN -0.026 nan 8.240 nan 0.000 0.444 98 V N 1.334 121.005 119.914 -0.405 0.000 2.548 98 V HA -0.024 4.096 4.120 0.001 0.000 0.249 98 V C 2.723 178.627 176.094 -0.317 0.000 1.055 98 V CA 1.436 63.534 62.300 -0.337 0.000 1.065 98 V CB -0.921 30.809 31.823 -0.155 0.000 0.681 98 V HN 0.494 nan 8.190 nan 0.000 0.462 99 A N -0.376 122.264 122.820 -0.300 0.000 1.970 99 A HA -0.040 4.280 4.320 0.001 0.000 0.216 99 A C 2.156 179.533 177.584 -0.346 0.000 1.170 99 A CA 1.318 53.182 52.037 -0.288 0.000 0.645 99 A CB -0.360 18.481 19.000 -0.266 0.000 0.816 99 A HN 0.477 nan 8.150 nan 0.000 0.447 100 L N 0.237 121.219 121.223 -0.401 0.000 1.989 100 L HA -0.088 4.253 4.340 0.001 0.000 0.211 100 L C -0.749 175.893 176.870 -0.379 0.000 1.071 100 L CA 1.988 56.588 54.840 -0.401 0.000 0.749 100 L CB -0.841 40.955 42.059 -0.438 0.000 0.890 100 L HN 0.191 nan 8.230 nan 0.000 0.431 101 P HA -0.207 nan 4.420 nan 0.000 0.216 101 P C 1.731 178.959 177.300 -0.120 0.000 1.153 101 P CA 1.527 64.447 63.100 -0.300 0.000 0.858 101 P CB -0.156 31.342 31.700 -0.337 0.000 0.789 102 I N -0.905 119.565 120.570 -0.166 0.000 2.252 102 I HA -0.127 4.043 4.170 0.001 0.000 0.245 102 I C 2.244 178.288 176.117 -0.121 0.000 1.102 102 I CA 1.414 62.642 61.300 -0.118 0.000 1.385 102 I CB -1.430 36.489 38.000 -0.135 0.000 1.064 102 I HN -0.008 nan 8.210 nan 0.000 0.414 103 R N 0.116 120.482 120.500 -0.224 0.000 2.148 103 R HA -0.037 4.304 4.340 0.001 0.000 0.223 103 R C 2.352 178.632 176.300 -0.034 0.000 1.088 103 R CA 0.612 56.546 56.100 -0.276 0.000 0.985 103 R CB -0.156 29.676 30.300 -0.779 0.000 0.880 103 R HN 0.182 nan 8.270 nan 0.000 0.451 104 V N 1.124 121.028 119.914 -0.017 0.000 2.358 104 V HA -0.257 3.864 4.120 0.001 0.000 0.246 104 V C 2.267 178.424 176.094 0.106 0.000 1.047 104 V CA 1.687 64.038 62.300 0.085 0.000 1.035 104 V CB -0.308 31.604 31.823 0.148 0.000 0.658 104 V HN 0.325 nan 8.190 nan 0.000 0.452 105 M N -0.354 119.290 119.600 0.074 0.000 2.108 105 M HA -0.245 4.236 4.480 0.001 0.000 0.261 105 M C 2.321 178.667 176.300 0.077 0.000 1.066 105 M CA 2.071 57.413 55.300 0.070 0.000 1.107 105 M CB -0.472 32.146 32.600 0.030 0.000 1.356 105 M HN 0.201 nan 8.290 nan 0.000 0.406 106 K N 0.962 121.408 120.400 0.078 0.000 2.032 106 K HA -0.146 4.175 4.320 0.001 0.000 0.209 106 K C 1.510 178.182 176.600 0.119 0.000 1.048 106 K CA 1.606 57.954 56.287 0.102 0.000 0.927 106 K CB -0.481 32.110 32.500 0.151 0.000 0.712 106 K HN 0.130 nan 8.250 nan 0.000 0.441 107 L N 0.499 121.811 121.223 0.148 0.000 2.201 107 L HA 0.016 4.356 4.340 0.001 0.000 0.212 107 L C 1.971 178.914 176.870 0.122 0.000 1.105 107 L CA 1.189 56.109 54.840 0.134 0.000 0.775 107 L CB -0.313 41.833 42.059 0.144 0.000 0.913 107 L HN 0.198 nan 8.230 nan 0.000 0.440 108 L N -1.354 119.946 121.223 0.128 0.000 2.376 108 L HA 0.061 4.401 4.340 0.001 0.000 0.219 108 L C 1.551 178.488 176.870 0.112 0.000 1.133 108 L CA 0.910 55.833 54.840 0.138 0.000 0.816 108 L CB -0.342 41.830 42.059 0.189 0.000 0.933 108 L HN 0.521 nan 8.230 nan 0.000 0.449 109 G N -0.976 107.879 108.800 0.090 0.000 2.205 109 G HA2 -0.201 3.760 3.960 0.001 0.000 0.180 109 G HA3 -0.201 3.760 3.960 0.001 0.000 0.180 109 G C 0.182 175.115 174.900 0.054 0.000 1.004 109 G CA -0.248 44.892 45.100 0.067 0.000 0.670 109 G HN -0.008 nan 8.290 nan 0.000 0.496 110 V N 1.197 121.145 119.914 0.056 0.000 2.617 110 V HA 0.185 4.306 4.120 0.001 0.000 0.304 110 V C 1.461 177.569 176.094 0.024 0.000 1.040 110 V CA 1.568 63.889 62.300 0.034 0.000 1.149 110 V CB 1.282 33.122 31.823 0.028 0.000 0.914 110 V HN 0.447 nan 8.190 nan 0.000 0.487 111 K N 4.102 124.508 120.400 0.011 0.000 2.399 111 K HA 0.416 4.737 4.320 0.001 0.000 0.196 111 K C -0.054 176.541 176.600 -0.008 0.000 1.117 111 K CA 0.306 56.594 56.287 0.002 0.000 0.965 111 K CB 0.631 33.130 32.500 -0.001 0.000 0.983 111 K HN 0.512 nan 8.250 nan 0.000 0.531 112 I N 1.915 122.477 120.570 -0.012 0.000 2.466 112 I HA 0.219 4.390 4.170 0.001 0.000 0.289 112 I C -1.424 174.686 176.117 -0.013 0.000 1.026 112 I CA -1.164 60.125 61.300 -0.019 0.000 1.078 112 I CB 2.089 40.066 38.000 -0.038 0.000 1.249 112 I HN -0.116 nan 8.210 nan 0.000 0.429 113 L N 7.605 128.825 121.223 -0.006 0.000 2.287 113 L HA 0.597 4.938 4.340 0.001 0.000 0.287 113 L C -0.859 176.028 176.870 0.029 0.000 1.022 113 L CA -0.080 54.762 54.840 0.004 0.000 0.814 113 L CB 1.128 43.181 42.059 -0.010 0.000 1.217 113 L HN 0.531 nan 8.230 nan 0.000 0.420 114 M N 6.652 126.281 119.600 0.048 0.000 2.227 114 M HA 0.599 5.079 4.480 0.001 0.000 0.335 114 M C -0.884 175.517 176.300 0.167 0.000 1.053 114 M CA -0.888 54.468 55.300 0.094 0.000 0.973 114 M CB 1.832 34.438 32.600 0.010 0.000 1.623 114 M HN 0.483 nan 8.290 nan 0.000 0.434 115 V N 0.629 120.623 119.914 0.134 0.000 2.735 115 V HA 0.946 5.066 4.120 0.001 0.000 0.310 115 V C -0.443 175.736 176.094 0.142 0.000 1.061 115 V CA -0.583 61.786 62.300 0.115 0.000 0.913 115 V CB 1.697 33.526 31.823 0.012 0.000 1.005 115 V HN 0.905 nan 8.190 nan 0.000 0.428 116 S N 2.908 118.673 115.700 0.108 0.000 2.566 116 S HA 0.924 5.395 4.470 0.001 0.000 0.298 116 S C -0.712 173.913 174.600 0.042 0.000 1.083 116 S CA -0.337 57.896 58.200 0.055 0.000 0.978 116 S CB 1.921 65.070 63.200 -0.085 0.000 1.073 116 S HN 1.716 nan 8.310 nan 0.000 0.491 117 N N -0.019 118.725 118.700 0.074 0.000 2.934 117 N HA 0.695 5.435 4.740 0.001 0.000 0.253 117 N C -1.458 174.147 175.510 0.158 0.000 1.466 117 N CA -0.858 52.266 53.050 0.122 0.000 0.858 117 N CB 1.082 39.652 38.487 0.138 0.000 1.459 117 N HN 0.934 nan 8.380 nan 0.000 0.532 118 A N -0.564 122.362 122.820 0.176 0.000 2.317 118 A HA 0.927 5.248 4.320 0.001 0.000 0.327 118 A C -0.626 177.073 177.584 0.193 0.000 1.178 118 A CA -0.172 51.965 52.037 0.166 0.000 0.817 118 A CB 0.345 19.426 19.000 0.136 0.000 1.189 118 A HN 1.153 nan 8.150 nan 0.000 0.489 119 A N 1.181 124.100 122.820 0.163 0.000 2.572 119 A HA 0.801 5.121 4.320 0.001 0.000 0.295 119 A C 0.065 177.690 177.584 0.069 0.000 1.072 119 A CA -0.072 52.043 52.037 0.131 0.000 0.691 119 A CB 1.179 20.278 19.000 0.165 0.000 1.291 119 A HN 1.868 nan 8.150 nan 0.000 0.404 120 G N 0.061 108.879 108.800 0.030 0.000 2.372 120 G HA2 0.523 4.483 3.960 0.001 0.000 0.283 120 G HA3 0.523 4.483 3.960 0.001 0.000 0.283 120 G C 0.380 175.266 174.900 -0.024 0.000 1.177 120 G CA 0.233 45.329 45.100 -0.008 0.000 0.842 120 G HN 1.271 nan 8.290 nan 0.000 0.503 121 G N 0.793 109.574 108.800 -0.031 0.000 2.364 121 G HA2 0.404 4.365 3.960 0.001 0.000 0.267 121 G HA3 0.404 4.365 3.960 0.001 0.000 0.267 121 G C 0.723 175.595 174.900 -0.047 0.000 1.233 121 G CA -0.471 44.604 45.100 -0.041 0.000 0.885 121 G HN 0.528 nan 8.290 nan 0.000 0.490 122 L N 2.344 123.540 121.223 -0.046 0.000 2.347 122 L HA 0.173 4.513 4.340 0.001 0.000 0.196 122 L C 1.503 178.349 176.870 -0.040 0.000 1.072 122 L CA -0.333 54.483 54.840 -0.040 0.000 0.817 122 L CB -0.257 41.780 42.059 -0.037 0.000 1.029 122 L HN 0.447 nan 8.230 nan 0.000 0.478 123 N N 1.655 120.328 118.700 -0.045 0.000 2.301 123 N HA -0.120 4.621 4.740 0.001 0.000 0.267 123 N C 0.770 176.243 175.510 -0.061 0.000 1.304 123 N CA 0.269 53.289 53.050 -0.050 0.000 0.851 123 N CB 0.774 39.223 38.487 -0.064 0.000 1.070 123 N HN 0.089 nan 8.380 nan 0.000 0.483 124 R N 1.698 122.172 120.500 -0.044 0.000 2.237 124 R HA -0.071 4.270 4.340 0.001 0.000 0.219 124 R C 1.725 177.998 176.300 -0.046 0.000 1.080 124 R CA 0.839 56.915 56.100 -0.040 0.000 0.995 124 R CB -0.595 29.691 30.300 -0.025 0.000 0.875 124 R HN 0.711 nan 8.270 nan 0.000 0.462 125 S N -0.336 115.330 115.700 -0.057 0.000 2.527 125 S HA 0.083 4.554 4.470 0.001 0.000 0.222 125 S C 1.045 175.581 174.600 -0.108 0.000 0.985 125 S CA -0.182 57.987 58.200 -0.052 0.000 0.921 125 S CB -0.116 63.075 63.200 -0.016 0.000 0.772 125 S HN 0.082 nan 8.310 nan 0.000 0.529 126 L N 1.836 122.955 121.223 -0.174 0.000 2.439 126 L HA 0.354 4.694 4.340 0.001 0.000 0.269 126 L C 0.334 177.145 176.870 -0.099 0.000 1.179 126 L CA -0.067 54.645 54.840 -0.213 0.000 0.828 126 L CB 0.525 42.463 42.059 -0.203 0.000 1.106 126 L HN 0.173 nan 8.230 nan 0.000 0.467 127 K N 2.357 122.715 120.400 -0.070 0.000 2.350 127 K HA 0.561 4.881 4.320 0.001 0.000 0.241 127 K C -0.977 175.592 176.600 -0.051 0.000 0.994 127 K CA -1.038 55.221 56.287 -0.046 0.000 0.839 127 K CB 1.767 34.251 32.500 -0.027 0.000 1.244 127 K HN 0.334 nan 8.250 nan 0.000 0.443 128 L N 1.293 122.486 121.223 -0.049 0.000 2.525 128 L HA 0.013 4.353 4.340 0.001 0.000 0.278 128 L C 1.266 178.094 176.870 -0.069 0.000 1.218 128 L CA 1.130 55.940 54.840 -0.050 0.000 0.878 128 L CB 0.020 42.050 42.059 -0.047 0.000 1.127 128 L HN 1.119 nan 8.230 nan 0.000 0.492 129 G N 1.639 110.393 108.800 -0.077 0.000 2.195 129 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 129 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 129 G C 0.061 174.790 174.900 -0.285 0.000 0.984 129 G CA -0.234 44.779 45.100 -0.146 0.000 0.633 129 G HN 0.613 nan 8.290 nan 0.000 0.525 130 D N 0.202 120.504 120.400 -0.164 0.000 2.399 130 D HA 0.490 5.131 4.640 0.001 0.000 0.241 130 D C 0.598 176.874 176.300 -0.039 0.000 1.133 130 D CA 0.234 54.158 54.000 -0.127 0.000 0.890 130 D CB 0.215 41.044 40.800 0.047 0.000 1.201 130 D HN 0.233 nan 8.370 nan 0.000 0.432 131 F N 0.592 120.672 119.950 0.216 0.000 2.404 131 F HA 0.389 4.916 4.527 0.001 0.000 0.345 131 F C 0.354 176.343 175.800 0.315 0.000 1.110 131 F CA -0.899 57.274 58.000 0.290 0.000 1.130 131 F CB 1.129 40.350 39.000 0.368 0.000 1.129 131 F HN -0.118 nan 8.300 nan 0.000 0.500 132 V N 5.494 125.687 119.914 0.465 0.000 2.357 132 V HA 0.267 4.388 4.120 0.001 0.000 0.281 132 V C 0.085 176.323 176.094 0.240 0.000 1.015 132 V CA -0.723 61.772 62.300 0.324 0.000 0.827 132 V CB 1.175 33.123 31.823 0.209 0.000 1.018 132 V HN 0.576 nan 8.190 nan 0.000 0.432 133 I N 5.268 125.985 120.570 0.244 0.000 2.618 133 I HA 0.114 4.285 4.170 0.001 0.000 0.284 133 I C 0.219 176.311 176.117 -0.041 0.000 1.146 133 I CA 0.098 61.439 61.300 0.068 0.000 1.425 133 I CB 0.569 38.686 38.000 0.194 0.000 1.383 133 I HN 0.362 nan 8.210 nan 0.000 0.562 134 L N 7.868 128.950 121.223 -0.235 0.000 2.361 134 L HA 0.167 4.507 4.340 0.001 0.000 0.278 134 L C 1.256 177.862 176.870 -0.440 0.000 1.113 134 L CA -0.173 54.411 54.840 -0.428 0.000 0.849 134 L CB 0.348 41.907 42.059 -0.833 0.000 1.155 134 L HN 0.736 nan 8.230 nan 0.000 0.452 135 K N -0.010 120.239 120.400 -0.251 0.000 2.355 135 K HA 0.275 4.596 4.320 0.001 0.000 0.198 135 K C -0.215 176.370 176.600 -0.024 0.000 1.039 135 K CA -0.173 56.073 56.287 -0.067 0.000 1.075 135 K CB 0.824 33.340 32.500 0.026 0.000 0.870 135 K HN 0.476 nan 8.250 nan 0.000 0.540 136 D N 0.110 120.397 120.400 -0.188 0.000 2.710 136 D HA 0.167 4.807 4.640 0.001 0.000 0.276 136 D C -1.660 174.640 176.300 -0.001 0.000 1.267 136 D CA -0.543 53.451 54.000 -0.009 0.000 0.772 136 D CB 1.298 42.119 40.800 0.034 0.000 1.299 136 D HN 0.325 nan 8.370 nan 0.000 0.421 137 H N -0.855 118.330 119.070 0.193 0.000 2.949 137 H HA 0.716 5.273 4.556 0.001 0.000 0.356 137 H C -0.903 174.539 175.328 0.191 0.000 1.212 137 H CA -0.989 55.178 56.048 0.199 0.000 1.136 137 H CB 1.581 31.502 29.762 0.264 0.000 1.869 137 H HN 0.244 nan 8.280 nan 0.000 0.556 138 I N 2.209 123.050 120.570 0.453 0.000 2.439 138 I HA 0.104 4.274 4.170 0.001 0.000 0.285 138 I C -1.156 175.173 176.117 0.352 0.000 1.021 138 I CA -0.641 60.874 61.300 0.358 0.000 1.091 138 I CB 2.013 40.134 38.000 0.201 0.000 1.242 138 I HN 0.586 nan 8.210 nan 0.000 0.439 139 Y N 7.206 127.616 120.300 0.183 0.000 2.907 139 Y HA 0.309 4.859 4.550 0.001 0.000 0.332 139 Y C 0.942 176.879 175.900 0.062 0.000 1.211 139 Y CA -0.677 57.456 58.100 0.055 0.000 1.387 139 Y CB 0.596 39.062 38.460 0.010 0.000 1.396 139 Y HN 0.657 nan 8.280 nan 0.000 0.519 140 L N 4.644 125.972 121.223 0.174 0.000 2.012 140 L HA -0.178 4.163 4.340 0.001 0.000 0.210 140 L C -0.692 176.139 176.870 -0.065 0.000 1.073 140 L CA 1.278 56.147 54.840 0.050 0.000 0.748 140 L CB -1.656 40.437 42.059 0.056 0.000 0.891 140 L HN 0.465 nan 8.230 nan 0.000 0.431 141 P HA -0.139 nan 4.420 nan 0.000 0.216 141 P C 1.579 178.604 177.300 -0.459 0.000 1.150 141 P CA 1.701 64.678 63.100 -0.205 0.000 0.837 141 P CB -0.216 31.426 31.700 -0.097 0.000 0.786 142 G N -0.058 108.116 108.800 -1.044 0.000 2.418 142 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 142 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 142 G C 1.461 176.158 174.900 -0.338 0.000 1.158 142 G CA 0.584 45.092 45.100 -0.987 0.000 0.771 142 G HN 0.233 nan 8.290 nan 0.000 0.545 143 L N 0.567 121.672 121.223 -0.196 0.000 2.141 143 L HA 0.084 4.425 4.340 0.001 0.000 0.209 143 L C 2.665 179.495 176.870 -0.066 0.000 1.094 143 L CA 0.789 55.590 54.840 -0.066 0.000 0.763 143 L CB -0.268 41.786 42.059 -0.008 0.000 0.908 143 L HN 0.312 nan 8.230 nan 0.000 0.437 144 G N -1.240 107.505 108.800 -0.093 0.000 3.383 144 G HA2 0.263 4.224 3.960 0.001 0.000 0.251 144 G HA3 0.263 4.224 3.960 0.001 0.000 0.251 144 G C 0.940 175.799 174.900 -0.069 0.000 1.203 144 G CA -0.344 44.717 45.100 -0.064 0.000 0.852 144 G HN 0.292 nan 8.290 nan 0.000 0.531 145 L N -0.884 120.288 121.223 -0.085 0.000 4.447 145 L HA -0.145 4.196 4.340 0.001 0.000 0.400 145 L C 0.117 176.938 176.870 -0.081 0.000 1.110 145 L CA 0.084 54.883 54.840 -0.068 0.000 1.010 145 L CB -1.016 41.021 42.059 -0.038 0.000 2.154 145 L HN 0.295 nan 8.230 nan 0.000 0.685 146 N N 0.245 118.867 118.700 -0.130 0.000 2.467 146 N HA 0.133 4.874 4.740 0.001 0.000 0.278 146 N C 0.113 175.514 175.510 -0.181 0.000 1.306 146 N CA -0.124 52.855 53.050 -0.118 0.000 0.905 146 N CB 0.304 38.740 38.487 -0.085 0.000 1.236 146 N HN 0.272 nan 8.380 nan 0.000 0.509 147 N N 1.582 120.156 118.700 -0.209 0.000 2.492 147 N HA 0.012 4.752 4.740 0.001 0.000 0.262 147 N C 1.291 176.807 175.510 0.011 0.000 1.202 147 N CA -0.023 52.936 53.050 -0.151 0.000 0.926 147 N CB 1.090 39.532 38.487 -0.075 0.000 1.078 147 N HN 0.224 nan 8.380 nan 0.000 0.454 148 I N 3.773 124.425 120.570 0.136 0.000 2.423 148 I HA -0.226 3.945 4.170 0.001 0.000 0.254 148 I C 1.420 177.515 176.117 -0.037 0.000 1.151 148 I CA 1.119 62.447 61.300 0.047 0.000 1.421 148 I CB 0.243 38.271 38.000 0.048 0.000 1.079 148 I HN 0.593 nan 8.210 nan 0.000 0.431 149 L N 0.199 121.398 121.223 -0.040 0.000 2.591 149 L HA 0.093 4.434 4.340 0.001 0.000 0.228 149 L C 0.632 177.446 176.870 -0.093 0.000 1.133 149 L CA -0.405 54.364 54.840 -0.117 0.000 0.880 149 L CB -0.036 41.930 42.059 -0.154 0.000 1.033 149 L HN -0.075 nan 8.230 nan 0.000 0.450 150 V N 0.995 120.874 119.914 -0.058 0.000 2.694 150 V HA 0.382 4.503 4.120 0.001 0.000 0.306 150 V C 0.887 176.946 176.094 -0.057 0.000 1.054 150 V CA 0.761 63.030 62.300 -0.050 0.000 1.161 150 V CB 0.086 31.885 31.823 -0.039 0.000 0.916 150 V HN 0.549 nan 8.190 nan 0.000 0.490 151 G N 5.648 114.416 108.800 -0.052 0.000 2.462 151 G HA2 -0.007 3.954 3.960 0.001 0.000 0.685 151 G HA3 -0.007 3.954 3.960 0.001 0.000 0.685 151 G C -2.976 171.890 174.900 -0.057 0.000 1.295 151 G CA -0.959 44.112 45.100 -0.050 0.000 0.941 151 G HN 0.703 nan 8.290 nan 0.000 0.554 152 P HA 0.231 nan 4.420 nan 0.000 0.264 152 P C 0.002 177.274 177.300 -0.046 0.000 1.183 152 P CA -0.032 63.043 63.100 -0.042 0.000 0.763 152 P CB 0.375 32.059 31.700 -0.026 0.000 0.807 153 N N 2.378 121.050 118.700 -0.047 0.000 2.488 153 N HA 0.023 4.764 4.740 0.001 0.000 0.274 153 N C -0.403 175.130 175.510 0.039 0.000 1.111 153 N CA -0.202 52.834 53.050 -0.023 0.000 0.974 153 N CB 0.283 38.749 38.487 -0.035 0.000 1.089 153 N HN 0.142 nan 8.380 nan 0.000 0.465 154 Q N 2.249 122.113 119.800 0.108 0.000 2.423 154 Q HA 0.026 4.367 4.340 0.001 0.000 0.235 154 Q C 0.217 176.339 176.000 0.204 0.000 1.100 154 Q CA -0.077 55.836 55.803 0.182 0.000 0.908 154 Q CB 1.148 30.086 28.738 0.333 0.000 1.312 154 Q HN 0.696 nan 8.270 nan 0.000 0.497 155 E N 2.600 122.848 120.200 0.080 0.000 2.204 155 E HA -0.117 4.233 4.350 0.001 0.000 0.194 155 E C 1.413 177.995 176.600 -0.031 0.000 0.989 155 E CA 1.282 57.700 56.400 0.030 0.000 0.824 155 E CB 0.149 29.847 29.700 -0.003 0.000 0.756 155 E HN 0.638 nan 8.360 nan 0.000 0.477 156 A N -0.755 122.004 122.820 -0.101 0.000 2.070 156 A HA -0.085 4.235 4.320 0.001 0.000 0.220 156 A C 1.605 178.962 177.584 -0.379 0.000 1.159 156 A CA 1.067 52.941 52.037 -0.271 0.000 0.656 156 A CB -0.532 18.225 19.000 -0.405 0.000 0.800 156 A HN 0.330 nan 8.150 nan 0.000 0.453 157 F N -1.195 118.751 119.950 -0.008 0.000 2.437 157 F HA 0.416 4.943 4.527 0.001 0.000 0.288 157 F C 1.470 177.132 175.800 -0.231 0.000 1.085 157 F CA 0.695 58.677 58.000 -0.030 0.000 1.430 157 F CB 0.054 39.112 39.000 0.097 0.000 1.120 157 F HN 0.352 nan 8.300 nan 0.000 0.556 158 G N -1.291 107.402 108.800 -0.178 0.000 2.430 158 G HA2 0.353 4.314 3.960 0.001 0.000 0.300 158 G HA3 0.353 4.314 3.960 0.001 0.000 0.300 158 G C -1.350 173.388 174.900 -0.271 0.000 1.330 158 G CA -0.596 44.126 45.100 -0.631 0.000 0.813 158 G HN -0.141 nan 8.290 nan 0.000 0.487 159 T N -1.136 113.300 114.554 -0.197 0.000 2.874 159 T HA 0.393 4.743 4.350 0.001 0.000 0.281 159 T C 1.751 176.508 174.700 0.095 0.000 0.994 159 T CA 0.008 62.108 62.100 0.000 0.000 1.015 159 T CB 1.287 70.164 68.868 0.015 0.000 1.028 159 T HN 0.672 nan 8.240 nan 0.000 0.523 160 R N 1.479 121.949 120.500 -0.050 0.000 2.073 160 R HA 0.037 4.377 4.340 0.001 0.000 0.234 160 R C 0.008 176.055 176.300 -0.423 0.000 1.134 160 R CA 1.766 57.673 56.100 -0.322 0.000 0.952 160 R CB -0.351 29.584 30.300 -0.609 0.000 0.850 160 R HN 0.559 nan 8.270 nan 0.000 0.433 161 F N 2.636 122.639 119.950 0.088 0.000 2.371 161 F HA 0.412 4.939 4.527 0.002 0.000 0.343 161 F C -1.966 173.883 175.800 0.081 0.000 1.150 161 F CA -2.865 55.181 58.000 0.075 0.000 1.220 161 F CB 0.921 39.951 39.000 0.051 0.000 1.475 161 F HN 0.016 nan 8.300 nan 0.000 0.521 162 P HA 0.278 nan 4.420 nan 0.000 0.271 162 P C -0.307 177.081 177.300 0.147 0.000 1.220 162 P CA -0.117 63.089 63.100 0.177 0.000 0.768 162 P CB 1.275 33.100 31.700 0.208 0.000 0.848 163 A N 3.604 126.485 122.820 0.102 0.000 2.371 163 A HA 0.336 4.656 4.320 0.001 0.000 0.257 163 A C 0.484 178.097 177.584 0.048 0.000 1.089 163 A CA -0.457 51.623 52.037 0.071 0.000 0.794 163 A CB -0.103 18.926 19.000 0.048 0.000 1.029 163 A HN 0.630 nan 8.150 nan 0.000 0.488 164 L N 2.283 123.526 121.223 0.033 0.000 3.100 164 L HA 0.209 4.550 4.340 0.001 0.000 0.259 164 L C 0.675 177.527 176.870 -0.031 0.000 1.316 164 L CA -0.022 54.811 54.840 -0.011 0.000 0.992 164 L CB 0.367 42.420 42.059 -0.011 0.000 1.390 164 L HN 0.644 nan 8.230 nan 0.000 0.550 165 S N 0.530 116.223 115.700 -0.013 0.000 2.499 165 S HA 0.215 4.685 4.470 0.001 0.000 0.279 165 S C 0.932 175.523 174.600 -0.015 0.000 1.219 165 S CA -0.206 57.990 58.200 -0.006 0.000 1.062 165 S CB 0.465 63.668 63.200 0.005 0.000 0.978 165 S HN 0.609 nan 8.310 nan 0.000 0.489 166 N N 2.549 121.248 118.700 -0.002 0.000 2.721 166 N HA -0.224 4.517 4.740 0.001 0.000 0.249 166 N C 0.871 176.356 175.510 -0.041 0.000 1.072 166 N CA 0.930 53.982 53.050 0.004 0.000 0.710 166 N CB -1.294 37.197 38.487 0.006 0.000 0.993 166 N HN 0.724 nan 8.380 nan 0.000 0.547 167 A N -0.860 121.899 122.820 -0.100 0.000 1.908 167 A HA -0.132 4.189 4.320 0.001 0.000 0.218 167 A C 0.634 177.948 177.584 -0.450 0.000 1.181 167 A CA 1.418 53.278 52.037 -0.295 0.000 0.627 167 A CB -0.374 18.373 19.000 -0.421 0.000 0.818 167 A HN 0.447 nan 8.150 nan 0.000 0.445 168 Y N 0.736 121.023 120.300 -0.022 0.000 2.751 168 Y HA 0.355 4.905 4.550 0.001 0.000 0.333 168 Y C 0.026 175.940 175.900 0.024 0.000 1.122 168 Y CA -1.362 56.735 58.100 -0.004 0.000 1.367 168 Y CB -0.279 38.171 38.460 -0.017 0.000 1.242 168 Y HN 0.317 nan 8.280 nan 0.000 0.505 169 D N 2.551 123.005 120.400 0.091 0.000 2.772 169 D HA -0.129 4.511 4.640 0.001 0.000 0.227 169 D C 1.452 177.809 176.300 0.096 0.000 1.114 169 D CA 0.439 54.480 54.000 0.068 0.000 0.832 169 D CB 0.873 41.696 40.800 0.039 0.000 1.154 169 D HN 0.677 nan 8.370 nan 0.000 0.514 170 R N 2.522 123.066 120.500 0.072 0.000 2.148 170 R HA -0.091 4.249 4.340 0.001 0.000 0.223 170 R C 0.746 177.078 176.300 0.054 0.000 1.088 170 R CA 0.888 57.032 56.100 0.073 0.000 0.985 170 R CB -0.001 30.333 30.300 0.057 0.000 0.880 170 R HN 0.384 nan 8.270 nan 0.000 0.451 171 D N 1.314 121.732 120.400 0.031 0.000 2.183 171 D HA -0.034 4.606 4.640 0.001 0.000 0.203 171 D C 2.067 178.357 176.300 -0.016 0.000 0.969 171 D CA 0.895 54.899 54.000 0.006 0.000 0.842 171 D CB 0.048 40.844 40.800 -0.007 0.000 0.957 171 D HN 0.263 nan 8.370 nan 0.000 0.484 172 L N 0.393 121.609 121.223 -0.013 0.000 2.156 172 L HA -0.060 4.280 4.340 0.001 0.000 0.208 172 L C 2.519 179.347 176.870 -0.070 0.000 1.095 172 L CA 0.827 55.614 54.840 -0.090 0.000 0.770 172 L CB -0.161 41.864 42.059 -0.056 0.000 0.914 172 L HN -0.102 nan 8.230 nan 0.000 0.439 173 R N 0.206 120.773 120.500 0.111 0.000 2.075 173 R HA -0.162 4.178 4.340 0.001 0.000 0.232 173 R C 2.312 178.682 176.300 0.116 0.000 1.126 173 R CA 1.165 57.384 56.100 0.199 0.000 0.963 173 R CB -0.225 30.197 30.300 0.204 0.000 0.858 173 R HN 0.224 nan 8.270 nan 0.000 0.435 174 K N 0.836 121.274 120.400 0.063 0.000 2.057 174 K HA -0.171 4.149 4.320 0.001 0.000 0.207 174 K C 1.985 178.596 176.600 0.019 0.000 1.049 174 K CA 1.257 57.569 56.287 0.042 0.000 0.931 174 K CB -0.093 32.422 32.500 0.024 0.000 0.714 174 K HN 0.055 nan 8.250 nan 0.000 0.440 175 L N 0.836 122.042 121.223 -0.028 0.000 2.093 175 L HA -0.000 4.340 4.340 0.001 0.000 0.208 175 L C 2.173 179.013 176.870 -0.051 0.000 1.085 175 L CA 1.947 56.751 54.840 -0.061 0.000 0.755 175 L CB -0.624 41.362 42.059 -0.121 0.000 0.904 175 L HN 0.213 nan 8.230 nan 0.000 0.435 176 A N -1.128 121.631 122.820 -0.101 0.000 1.933 176 A HA -0.115 4.205 4.320 0.001 0.000 0.218 176 A C 2.235 180.053 177.584 0.389 0.000 1.175 176 A CA 1.851 53.886 52.037 -0.004 0.000 0.628 176 A CB -0.990 17.850 19.000 -0.267 0.000 0.814 176 A HN 0.307 nan 8.150 nan 0.000 0.444 177 V N -0.262 119.802 119.914 0.251 0.000 2.358 177 V HA -0.287 3.834 4.120 0.001 0.000 0.246 177 V C 2.604 178.736 176.094 0.063 0.000 1.047 177 V CA 2.135 64.545 62.300 0.184 0.000 1.035 177 V CB -0.851 31.048 31.823 0.126 0.000 0.658 177 V HN 0.627 nan 8.190 nan 0.000 0.452 178 Q N -0.517 119.310 119.800 0.045 0.000 2.096 178 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 178 Q C 2.340 178.328 176.000 -0.019 0.000 0.982 178 Q CA 1.883 57.685 55.803 -0.000 0.000 0.850 178 Q CB -0.263 28.475 28.738 -0.001 0.000 0.901 178 Q HN 0.539 nan 8.270 nan 0.000 0.422 179 V N 0.571 120.509 119.914 0.039 0.000 2.358 179 V HA -0.245 3.876 4.120 0.001 0.000 0.246 179 V C 2.183 178.194 176.094 -0.138 0.000 1.047 179 V CA 1.696 64.026 62.300 0.051 0.000 1.035 179 V CB -0.863 31.081 31.823 0.203 0.000 0.658 179 V HN 0.391 nan 8.190 nan 0.000 0.452 180 A N -0.214 122.440 122.820 -0.277 0.000 1.902 180 A HA -0.228 4.093 4.320 0.001 0.000 0.217 180 A C 2.164 179.218 177.584 -0.883 0.000 1.181 180 A CA 1.852 53.217 52.037 -1.119 0.000 0.623 180 A CB -0.414 18.022 19.000 -0.941 0.000 0.818 180 A HN 0.619 nan 8.150 nan 0.000 0.443 181 E N -0.408 119.545 120.200 -0.412 0.000 2.216 181 E HA -0.126 4.224 4.350 0.001 0.000 0.192 181 E C 1.843 178.322 176.600 -0.202 0.000 0.988 181 E CA 0.950 57.190 56.400 -0.268 0.000 0.834 181 E CB -0.100 29.509 29.700 -0.151 0.000 0.772 181 E HN 0.720 nan 8.360 nan 0.000 0.479 182 E N 0.596 120.691 120.200 -0.175 0.000 2.208 182 E HA -0.091 4.259 4.350 0.001 0.000 0.193 182 E C 0.864 177.408 176.600 -0.093 0.000 0.988 182 E CA 0.679 57.018 56.400 -0.101 0.000 0.828 182 E CB -0.005 29.660 29.700 -0.059 0.000 0.763 182 E HN 0.171 nan 8.360 nan 0.000 0.478 183 N N -1.162 117.437 118.700 -0.167 0.000 2.235 183 N HA 0.114 4.855 4.740 0.001 0.000 0.209 183 N C 0.567 176.072 175.510 -0.009 0.000 1.122 183 N CA 0.449 53.469 53.050 -0.050 0.000 0.845 183 N CB 1.525 40.063 38.487 0.087 0.000 1.004 183 N HN 0.201 nan 8.380 nan 0.000 0.499 184 G N 1.066 109.799 108.800 -0.112 0.000 2.284 184 G HA2 -0.306 3.654 3.960 0.001 0.000 0.230 184 G HA3 -0.306 3.654 3.960 0.001 0.000 0.230 184 G C 0.502 175.396 174.900 -0.010 0.000 1.021 184 G CA 0.286 45.371 45.100 -0.025 0.000 0.619 184 G HN 0.440 nan 8.290 nan 0.000 0.510 185 F N 1.670 121.574 119.950 -0.076 0.000 2.713 185 F HA 0.632 5.159 4.527 0.001 0.000 0.294 185 F C 1.549 177.265 175.800 -0.140 0.000 1.152 185 F CA 0.078 58.018 58.000 -0.099 0.000 1.385 185 F CB -0.209 38.743 39.000 -0.081 0.000 0.981 185 F HN 0.147 nan 8.300 nan 0.000 0.514 186 G N 1.853 110.470 108.800 -0.305 0.000 2.443 186 G HA2 -0.319 3.642 3.960 0.001 0.000 0.219 186 G HA3 -0.319 3.642 3.960 0.001 0.000 0.219 186 G C 1.603 176.413 174.900 -0.151 0.000 1.131 186 G CA 0.844 45.788 45.100 -0.260 0.000 0.775 186 G HN 0.552 nan 8.290 nan 0.000 0.547 187 N N 1.082 119.721 118.700 -0.101 0.000 2.364 187 N HA -0.069 4.672 4.740 0.001 0.000 0.183 187 N C 1.957 177.402 175.510 -0.108 0.000 1.022 187 N CA 0.762 53.756 53.050 -0.093 0.000 0.883 187 N CB -0.434 38.023 38.487 -0.050 0.000 0.965 187 N HN 0.391 nan 8.380 nan 0.000 0.438 188 L N 0.468 121.651 121.223 -0.067 0.000 2.341 188 L HA 0.159 4.500 4.340 0.001 0.000 0.214 188 L C 0.391 177.247 176.870 -0.024 0.000 1.115 188 L CA 0.087 54.885 54.840 -0.070 0.000 0.820 188 L CB 0.092 42.065 42.059 -0.143 0.000 0.944 188 L HN -0.079 nan 8.230 nan 0.000 0.452 189 V N 0.868 120.748 119.914 -0.058 0.000 2.406 189 V HA 0.213 4.333 4.120 0.001 0.000 0.272 189 V C 0.008 176.030 176.094 -0.120 0.000 1.043 189 V CA -0.428 61.909 62.300 0.062 0.000 0.915 189 V CB 0.660 32.518 31.823 0.058 0.000 0.988 189 V HN 0.169 nan 8.190 nan 0.000 0.466 190 H N 3.538 122.718 119.070 0.183 0.000 2.754 190 H HA 0.619 5.175 4.556 0.001 0.000 0.352 190 H C -0.911 174.514 175.328 0.162 0.000 1.213 190 H CA -0.834 55.297 56.048 0.138 0.000 1.244 190 H CB 2.327 32.151 29.762 0.103 0.000 1.843 190 H HN 0.562 nan 8.280 nan 0.000 0.587 191 Q N -0.016 119.936 119.800 0.252 0.000 2.394 191 Q HA 0.608 4.948 4.340 0.001 0.000 0.273 191 Q C -0.521 175.554 176.000 0.124 0.000 1.089 191 Q CA -1.046 54.858 55.803 0.168 0.000 0.812 191 Q CB 3.388 32.205 28.738 0.132 0.000 1.353 191 Q HN 0.901 nan 8.270 nan 0.000 0.438 192 G N -0.162 108.682 108.800 0.073 0.000 2.430 192 G HA2 0.406 4.367 3.960 0.001 0.000 0.300 192 G HA3 0.406 4.367 3.960 0.001 0.000 0.300 192 G C -1.685 173.226 174.900 0.018 0.000 1.330 192 G CA -0.566 44.565 45.100 0.050 0.000 0.813 192 G HN 0.336 nan 8.290 nan 0.000 0.487 193 V N 0.696 120.632 119.914 0.036 0.000 2.407 193 V HA 0.462 4.583 4.120 0.001 0.000 0.278 193 V C -0.736 175.420 176.094 0.102 0.000 1.037 193 V CA -0.547 61.785 62.300 0.054 0.000 0.900 193 V CB 1.085 32.943 31.823 0.059 0.000 0.983 193 V HN 0.666 nan 8.190 nan 0.000 0.459 194 Y N 4.938 125.232 120.300 -0.010 0.000 2.328 194 Y HA 0.644 5.195 4.550 0.001 0.000 0.337 194 Y C -0.279 175.667 175.900 0.076 0.000 1.008 194 Y CA -0.543 57.568 58.100 0.019 0.000 1.129 194 Y CB 1.726 40.175 38.460 -0.018 0.000 1.185 194 Y HN 0.456 nan 8.280 nan 0.000 0.476 195 V N 8.738 128.553 119.914 -0.164 0.000 2.483 195 V HA 0.421 4.541 4.120 0.001 0.000 0.295 195 V C -0.597 175.383 176.094 -0.191 0.000 1.035 195 V CA -0.940 61.331 62.300 -0.048 0.000 0.896 195 V CB 1.472 33.281 31.823 -0.023 0.000 0.986 195 V HN 0.955 nan 8.190 nan 0.000 0.447 196 M N 6.299 125.947 119.600 0.079 0.000 2.108 196 M HA 0.423 4.903 4.480 0.001 0.000 0.354 196 M C -0.416 175.937 176.300 0.089 0.000 1.229 196 M CA -0.218 55.164 55.300 0.137 0.000 1.081 196 M CB 0.488 33.269 32.600 0.300 0.000 1.606 196 M HN 0.815 nan 8.290 nan 0.000 0.467 197 N N 3.780 122.507 118.700 0.046 0.000 2.439 197 N HA 0.321 5.061 4.740 0.001 0.000 0.249 197 N C 0.945 176.508 175.510 0.089 0.000 1.003 197 N CA 0.097 53.175 53.050 0.046 0.000 0.942 197 N CB 1.415 39.905 38.487 0.006 0.000 1.115 197 N HN 0.815 nan 8.380 nan 0.000 0.505 198 G N 2.552 111.411 108.800 0.099 0.000 2.503 198 G HA2 0.051 4.012 3.960 0.001 0.000 0.221 198 G HA3 0.051 4.012 3.960 0.001 0.000 0.221 198 G C 0.843 175.829 174.900 0.144 0.000 1.131 198 G CA 0.765 45.943 45.100 0.131 0.000 0.756 198 G HN 1.158 nan 8.290 nan 0.000 0.572 199 G N -0.202 108.629 108.800 0.053 0.000 2.693 199 G HA2 -0.081 3.880 3.960 0.001 0.000 0.226 199 G HA3 -0.081 3.880 3.960 0.001 0.000 0.226 199 G C -1.116 173.766 174.900 -0.031 0.000 1.354 199 G CA 0.177 45.252 45.100 -0.041 0.000 0.873 199 G HN 0.510 nan 8.290 nan 0.000 0.562 200 P HA 0.299 nan 4.420 nan 0.000 0.262 200 P C 0.480 177.543 177.300 -0.396 0.000 1.304 200 P CA 0.026 62.884 63.100 -0.405 0.000 0.859 200 P CB -0.075 31.335 31.700 -0.482 0.000 1.310 201 C N 0.864 120.024 119.300 -0.233 0.000 2.637 201 C HA 0.176 4.637 4.460 0.001 0.000 0.418 201 C C 1.074 175.943 174.990 -0.201 0.000 1.319 201 C CA -0.275 58.630 59.018 -0.190 0.000 1.949 201 C CB -1.387 26.306 27.740 -0.078 0.000 2.639 201 C HN 0.259 nan 8.230 nan 0.000 0.594 202 Y N 1.156 121.407 120.300 -0.081 0.000 2.511 202 Y HA 0.131 4.681 4.550 0.001 0.000 0.347 202 Y C 1.008 176.878 175.900 -0.051 0.000 1.257 202 Y CA 0.092 58.151 58.100 -0.067 0.000 1.469 202 Y CB 0.501 38.924 38.460 -0.061 0.000 1.353 202 Y HN 0.601 nan 8.280 nan 0.000 0.617 203 E N 0.460 120.751 120.200 0.151 0.000 2.313 203 E HA 0.153 4.503 4.350 0.001 0.000 0.276 203 E C -0.083 176.543 176.600 0.043 0.000 1.031 203 E CA -0.479 55.958 56.400 0.061 0.000 0.857 203 E CB 0.545 30.267 29.700 0.036 0.000 1.040 203 E HN 0.509 nan 8.360 nan 0.000 0.408 204 T N -0.111 114.457 114.554 0.023 0.000 2.813 204 T HA 0.148 4.499 4.350 0.001 0.000 0.297 204 T C -1.750 172.951 174.700 0.001 0.000 1.036 204 T CA -1.584 60.522 62.100 0.011 0.000 1.044 204 T CB 0.798 69.669 68.868 0.007 0.000 0.993 204 T HN 0.129 nan 8.240 nan 0.000 0.535 205 P HA -0.069 nan 4.420 nan 0.000 0.216 205 P C 1.585 178.880 177.300 -0.007 0.000 1.150 205 P CA 1.600 64.695 63.100 -0.010 0.000 0.843 205 P CB -0.292 31.401 31.700 -0.012 0.000 0.787 206 A N -0.354 122.464 122.820 -0.004 0.000 1.929 206 A HA -0.188 4.132 4.320 0.001 0.000 0.216 206 A C 2.136 179.718 177.584 -0.002 0.000 1.176 206 A CA 1.430 53.465 52.037 -0.003 0.000 0.628 206 A CB -1.058 17.941 19.000 -0.002 0.000 0.816 206 A HN 0.162 nan 8.150 nan 0.000 0.444 207 E N -0.741 119.458 120.200 -0.001 0.000 2.077 207 E HA -0.178 4.173 4.350 0.001 0.000 0.193 207 E C 2.037 178.635 176.600 -0.003 0.000 0.989 207 E CA 1.336 57.736 56.400 -0.000 0.000 0.800 207 E CB -0.353 29.349 29.700 0.003 0.000 0.746 207 E HN 0.669 nan 8.360 nan 0.000 0.452 208 C N 0.408 119.704 119.300 -0.006 0.000 2.429 208 C HA -0.109 4.351 4.460 0.001 0.000 0.277 208 C C 2.852 177.835 174.990 -0.012 0.000 1.262 208 C CA 1.078 60.089 59.018 -0.012 0.000 1.733 208 C CB -0.915 26.816 27.740 -0.016 0.000 2.010 208 C HN 0.512 nan 8.230 nan 0.000 0.483 209 T N 0.867 115.415 114.554 -0.009 0.000 2.708 209 T HA -0.241 4.110 4.350 0.001 0.000 0.266 209 T C 1.831 176.528 174.700 -0.004 0.000 1.037 209 T CA 1.801 63.896 62.100 -0.007 0.000 1.146 209 T CB -0.365 68.499 68.868 -0.006 0.000 0.865 209 T HN 0.621 nan 8.240 nan 0.000 0.435 210 M N 0.510 120.109 119.600 -0.002 0.000 2.117 210 M HA -0.048 4.432 4.480 0.001 0.000 0.262 210 M C 1.934 178.235 176.300 0.003 0.000 1.065 210 M CA 1.647 56.948 55.300 0.002 0.000 1.114 210 M CB -0.278 32.323 32.600 0.003 0.000 1.361 210 M HN 0.222 nan 8.290 nan 0.000 0.408 211 L N 0.086 121.308 121.223 -0.001 0.000 2.056 211 L HA -0.192 4.149 4.340 0.001 0.000 0.207 211 L C 2.497 179.366 176.870 -0.002 0.000 1.078 211 L CA 0.513 55.352 54.840 -0.002 0.000 0.749 211 L CB -0.841 41.210 42.059 -0.013 0.000 0.901 211 L HN 0.374 nan 8.230 nan 0.000 0.433 212 L N 0.425 121.644 121.223 -0.007 0.000 2.012 212 L HA -0.220 4.121 4.340 0.001 0.000 0.210 212 L C 2.163 179.034 176.870 0.001 0.000 1.073 212 L CA 1.881 56.717 54.840 -0.006 0.000 0.748 212 L CB -0.806 41.247 42.059 -0.010 0.000 0.891 212 L HN 0.264 nan 8.230 nan 0.000 0.431 213 N N -0.858 117.844 118.700 0.003 0.000 2.459 213 N HA -0.092 4.648 4.740 0.001 0.000 0.181 213 N C 1.691 177.208 175.510 0.012 0.000 1.046 213 N CA 1.120 54.173 53.050 0.006 0.000 0.904 213 N CB -0.229 38.261 38.487 0.005 0.000 0.964 213 N HN 0.470 nan 8.380 nan 0.000 0.444 214 M N -0.677 118.931 119.600 0.014 0.000 2.630 214 M HA 0.048 4.529 4.480 0.001 0.000 0.254 214 M C 0.786 177.102 176.300 0.027 0.000 1.092 214 M CA 0.589 55.902 55.300 0.022 0.000 1.087 214 M CB 0.189 32.804 32.600 0.026 0.000 1.453 214 M HN 0.239 nan 8.290 nan 0.000 0.509 215 G N 0.070 108.883 108.800 0.022 0.000 2.131 215 G HA2 -0.186 3.775 3.960 0.001 0.000 0.201 215 G HA3 -0.186 3.775 3.960 0.001 0.000 0.201 215 G C -0.232 174.685 174.900 0.027 0.000 1.000 215 G CA -0.539 44.576 45.100 0.025 0.000 0.680 215 G HN 0.453 nan 8.290 nan 0.000 0.514 216 C N 0.796 120.107 119.300 0.018 0.000 2.350 216 C HA 0.610 5.071 4.460 0.001 0.000 0.348 216 C C 1.263 176.252 174.990 -0.001 0.000 1.260 216 C CA -0.413 58.612 59.018 0.013 0.000 1.966 216 C CB 1.227 28.966 27.740 -0.002 0.000 2.380 216 C HN 0.471 nan 8.230 nan 0.000 0.535 217 D N 0.473 120.874 120.400 0.002 0.000 2.324 217 D HA 0.079 4.720 4.640 0.001 0.000 0.212 217 D C 0.473 176.760 176.300 -0.022 0.000 0.984 217 D CA 1.122 55.118 54.000 -0.007 0.000 0.885 217 D CB 0.630 41.436 40.800 0.011 0.000 0.996 217 D HN 0.547 nan 8.370 nan 0.000 0.505 218 V N -1.588 118.308 119.914 -0.029 0.000 3.078 218 V HA 0.711 4.832 4.120 0.001 0.000 0.311 218 V C -0.738 175.222 176.094 -0.222 0.000 1.138 218 V CA -1.000 61.259 62.300 -0.068 0.000 1.007 218 V CB 2.665 34.500 31.823 0.019 0.000 1.045 218 V HN -0.181 nan 8.190 nan 0.000 0.432 219 V N 1.712 121.474 119.914 -0.253 0.000 2.709 219 V HA 1.040 5.160 4.120 0.001 0.000 0.308 219 V C 0.175 176.067 176.094 -0.336 0.000 1.062 219 V CA 0.808 62.889 62.300 -0.364 0.000 0.901 219 V CB 1.461 33.187 31.823 -0.162 0.000 1.003 219 V HN 1.770 nan 8.190 nan 0.000 0.425 220 G N 4.459 112.979 108.800 -0.467 0.000 2.663 220 G HA2 0.498 4.458 3.960 0.001 0.000 0.299 220 G HA3 0.498 4.458 3.960 0.001 0.000 0.299 220 G C -0.633 174.337 174.900 0.116 0.000 1.372 220 G CA -0.583 44.489 45.100 -0.047 0.000 0.781 220 G HN 0.682 nan 8.290 nan 0.000 0.491 221 M N 0.966 120.711 119.600 0.241 0.000 2.484 221 M HA 0.297 4.777 4.480 0.001 0.000 0.307 221 M C 0.641 177.175 176.300 0.391 0.000 1.149 221 M CA -0.206 55.264 55.300 0.283 0.000 0.972 221 M CB 0.685 33.431 32.600 0.245 0.000 1.400 221 M HN 0.556 nan 8.290 nan 0.000 0.508 222 S N -2.288 113.652 115.700 0.400 0.000 2.903 222 S HA 0.706 5.177 4.470 0.001 0.000 0.314 222 S C 0.527 175.205 174.600 0.131 0.000 1.177 222 S CA 0.252 58.635 58.200 0.305 0.000 0.859 222 S CB 2.051 65.479 63.200 0.380 0.000 1.265 222 S HN 0.226 nan 8.310 nan 0.000 0.584 223 T N 0.868 115.418 114.554 -0.006 0.000 13.029 223 T HA -0.229 4.121 4.350 0.001 0.000 0.417 223 T C 1.285 175.866 174.700 -0.197 0.000 1.457 223 T CA 1.466 63.481 62.100 -0.143 0.000 2.388 223 T CB -2.216 66.456 68.868 -0.328 0.000 2.799 223 T HN 0.707 nan 8.240 nan 0.000 0.661 224 I N 2.452 122.867 120.570 -0.260 0.000 2.194 224 I HA -0.140 4.031 4.170 0.001 0.000 0.246 224 I C -0.687 175.109 176.117 -0.536 0.000 1.093 224 I CA 2.092 63.095 61.300 -0.494 0.000 1.355 224 I CB -1.340 36.190 38.000 -0.782 0.000 1.046 224 I HN 0.362 nan 8.210 nan 0.000 0.413 225 P HA -0.169 nan 4.420 nan 0.000 0.215 225 P C 1.307 178.502 177.300 -0.175 0.000 1.157 225 P CA 1.502 64.467 63.100 -0.225 0.000 0.868 225 P CB 0.022 31.688 31.700 -0.058 0.000 0.788 226 E N -0.802 119.307 120.200 -0.152 0.000 2.072 226 E HA -0.106 4.245 4.350 0.001 0.000 0.191 226 E C 2.026 178.551 176.600 -0.125 0.000 0.985 226 E CA 0.860 57.184 56.400 -0.128 0.000 0.801 226 E CB -1.071 28.567 29.700 -0.103 0.000 0.750 226 E HN -0.018 nan 8.360 nan 0.000 0.452 227 V N 0.459 120.288 119.914 -0.142 0.000 2.332 227 V HA -0.250 3.871 4.120 0.001 0.000 0.248 227 V C 2.206 178.228 176.094 -0.121 0.000 1.055 227 V CA 1.404 63.621 62.300 -0.138 0.000 1.038 227 V CB -0.393 31.354 31.823 -0.128 0.000 0.651 227 V HN 0.158 nan 8.190 nan 0.000 0.450 228 V N -0.217 119.620 119.914 -0.129 0.000 2.343 228 V HA -0.229 3.892 4.120 0.001 0.000 0.247 228 V C 2.277 178.353 176.094 -0.030 0.000 1.051 228 V CA 1.709 63.972 62.300 -0.062 0.000 1.036 228 V CB -0.468 31.309 31.823 -0.077 0.000 0.654 228 V HN 0.396 nan 8.190 nan 0.000 0.451 229 I N 0.406 120.932 120.570 -0.073 0.000 2.315 229 I HA -0.153 4.017 4.170 0.001 0.000 0.248 229 I C 2.650 178.756 176.117 -0.019 0.000 1.117 229 I CA 1.759 63.017 61.300 -0.069 0.000 1.404 229 I CB -1.614 36.301 38.000 -0.142 0.000 1.071 229 I HN 0.300 nan 8.210 nan 0.000 0.419 230 A N 0.934 123.726 122.820 -0.047 0.000 1.873 230 A HA -0.173 4.148 4.320 0.001 0.000 0.215 230 A C 2.354 179.929 177.584 -0.016 0.000 1.186 230 A CA 1.180 53.194 52.037 -0.038 0.000 0.616 230 A CB -0.383 18.580 19.000 -0.062 0.000 0.823 230 A HN 0.209 nan 8.150 nan 0.000 0.442 231 R N -0.690 119.796 120.500 -0.025 0.000 2.115 231 R HA -0.107 4.234 4.340 0.001 0.000 0.230 231 R C 2.082 178.403 176.300 0.036 0.000 1.111 231 R CA 1.394 57.483 56.100 -0.018 0.000 0.976 231 R CB -1.231 29.041 30.300 -0.046 0.000 0.870 231 R HN 0.849 nan 8.270 nan 0.000 0.445 232 H N 0.450 119.506 119.070 -0.023 0.000 2.352 232 H HA -0.123 4.433 4.556 0.001 0.000 0.299 232 H C 1.231 176.576 175.328 0.029 0.000 1.097 232 H CA 1.929 57.978 56.048 0.002 0.000 1.311 232 H CB 0.261 30.017 29.762 -0.010 0.000 1.377 232 H HN 0.326 nan 8.280 nan 0.000 0.504 233 C N -0.636 118.682 119.300 0.029 0.000 2.688 233 C HA 0.580 5.040 4.460 0.001 0.000 0.297 233 C C 1.572 176.571 174.990 0.015 0.000 1.308 233 C CA 0.263 59.300 59.018 0.031 0.000 1.726 233 C CB -0.593 27.246 27.740 0.165 0.000 1.982 233 C HN 0.736 nan 8.230 nan 0.000 0.604 234 G N 1.452 110.246 108.800 -0.011 0.000 2.136 234 G HA2 -0.220 3.741 3.960 0.001 0.000 0.242 234 G HA3 -0.220 3.741 3.960 0.001 0.000 0.242 234 G C -0.223 174.671 174.900 -0.009 0.000 0.989 234 G CA 0.271 45.362 45.100 -0.015 0.000 0.682 234 G HN 0.721 nan 8.290 nan 0.000 0.522 235 I N 1.202 121.767 120.570 -0.008 0.000 2.371 235 I HA 0.187 4.358 4.170 0.001 0.000 0.290 235 I C 1.078 177.177 176.117 -0.030 0.000 1.028 235 I CA -0.427 60.865 61.300 -0.013 0.000 1.345 235 I CB 0.918 38.912 38.000 -0.010 0.000 1.407 235 I HN 0.186 nan 8.210 nan 0.000 0.501 236 Q N 4.464 124.248 119.800 -0.027 0.000 2.392 236 Q HA 0.308 4.649 4.340 0.001 0.000 0.262 236 Q C -0.864 175.118 176.000 -0.029 0.000 1.003 236 Q CA -0.134 55.650 55.803 -0.032 0.000 0.888 236 Q CB 1.580 30.305 28.738 -0.021 0.000 1.260 236 Q HN 0.422 nan 8.270 nan 0.000 0.435 237 V N 3.308 123.199 119.914 -0.039 0.000 2.540 237 V HA 0.445 4.565 4.120 0.001 0.000 0.302 237 V C -1.025 175.128 176.094 0.099 0.000 1.035 237 V CA -0.706 61.581 62.300 -0.022 0.000 0.873 237 V CB 1.264 32.997 31.823 -0.149 0.000 0.992 237 V HN 0.630 nan 8.190 nan 0.000 0.428 238 F N 4.142 124.060 119.950 -0.054 0.000 2.493 238 F HA 0.848 5.376 4.527 0.001 0.000 0.329 238 F C -0.030 175.750 175.800 -0.034 0.000 1.126 238 F CA -0.344 57.619 58.000 -0.062 0.000 0.937 238 F CB 1.402 40.273 39.000 -0.214 0.000 1.146 238 F HN 0.602 nan 8.300 nan 0.000 0.442 239 A N 5.183 127.585 122.820 -0.696 0.000 2.449 239 A HA 0.837 5.158 4.320 0.001 0.000 0.302 239 A C -1.985 175.199 177.584 -0.667 0.000 1.048 239 A CA -0.682 51.054 52.037 -0.502 0.000 0.708 239 A CB 1.745 20.670 19.000 -0.126 0.000 1.274 239 A HN 0.672 nan 8.150 nan 0.000 0.410 240 V N 1.029 120.722 119.914 -0.367 0.000 2.733 240 V HA 0.545 4.666 4.120 0.001 0.000 0.306 240 V C -0.004 176.121 176.094 0.051 0.000 1.084 240 V CA -0.626 61.590 62.300 -0.140 0.000 0.905 240 V CB 1.946 33.754 31.823 -0.025 0.000 1.010 240 V HN 0.852 nan 8.190 nan 0.000 0.424 241 S N 4.469 120.254 115.700 0.142 0.000 2.508 241 S HA 0.600 5.071 4.470 0.001 0.000 0.284 241 S C -0.467 174.313 174.600 0.301 0.000 1.192 241 S CA -0.456 57.874 58.200 0.217 0.000 1.070 241 S CB 1.283 64.641 63.200 0.263 0.000 1.004 241 S HN 0.649 nan 8.310 nan 0.000 0.493 242 L N 4.543 125.937 121.223 0.284 0.000 2.264 242 L HA 0.431 4.771 4.340 0.001 0.000 0.289 242 L C -0.765 176.212 176.870 0.178 0.000 1.044 242 L CA -0.627 54.395 54.840 0.304 0.000 0.807 242 L CB 1.023 43.256 42.059 0.291 0.000 1.192 242 L HN 0.384 nan 8.230 nan 0.000 0.425 243 V N 4.917 124.906 119.914 0.124 0.000 2.390 243 V HA 0.003 4.123 4.120 0.001 0.000 0.260 243 V C 1.461 177.573 176.094 0.031 0.000 1.043 243 V CA 0.506 62.842 62.300 0.059 0.000 1.047 243 V CB 0.401 32.234 31.823 0.017 0.000 1.066 243 V HN 0.958 nan 8.190 nan 0.000 0.481 244 T N 0.678 115.254 114.554 0.036 0.000 3.040 244 T HA 0.150 4.500 4.350 0.001 0.000 0.250 244 T C 0.425 175.105 174.700 -0.033 0.000 1.058 244 T CA 0.140 62.249 62.100 0.014 0.000 0.988 244 T CB -0.287 68.607 68.868 0.044 0.000 0.993 244 T HN 0.734 nan 8.240 nan 0.000 0.519 245 N N 0.198 118.867 118.700 -0.050 0.000 2.406 245 N HA 0.411 5.151 4.740 0.001 0.000 0.283 245 N C -1.411 174.049 175.510 -0.082 0.000 1.074 245 N CA -0.992 51.996 53.050 -0.103 0.000 0.916 245 N CB 1.128 39.489 38.487 -0.209 0.000 1.639 245 N HN -0.076 nan 8.380 nan 0.000 0.485 246 I N 1.796 122.318 120.570 -0.081 0.000 2.371 246 I HA 0.222 4.393 4.170 0.001 0.000 0.290 246 I C 0.191 176.263 176.117 -0.075 0.000 1.028 246 I CA -0.364 60.896 61.300 -0.068 0.000 1.345 246 I CB 0.980 38.945 38.000 -0.059 0.000 1.407 246 I HN 0.636 nan 8.210 nan 0.000 0.501 247 S N 5.590 121.252 115.700 -0.063 0.000 2.528 247 S HA 0.276 4.747 4.470 0.001 0.000 0.277 247 S C 0.197 174.768 174.600 -0.049 0.000 1.297 247 S CA -0.601 57.564 58.200 -0.059 0.000 1.052 247 S CB 1.154 64.328 63.200 -0.045 0.000 0.917 247 S HN 0.337 nan 8.310 nan 0.000 0.492 248 V N 4.700 124.585 119.914 -0.049 0.000 2.530 248 V HA 0.139 4.259 4.120 0.001 0.000 0.282 248 V C 0.690 176.767 176.094 -0.029 0.000 1.048 248 V CA -0.264 62.013 62.300 -0.038 0.000 0.997 248 V CB 1.089 32.889 31.823 -0.038 0.000 0.987 248 V HN 0.736 nan 8.190 nan 0.000 0.477 249 L N 2.416 123.624 121.223 -0.024 0.000 2.513 249 L HA 0.384 4.725 4.340 0.001 0.000 0.222 249 L C 0.546 177.407 176.870 -0.015 0.000 1.096 249 L CA 1.050 55.879 54.840 -0.019 0.000 0.857 249 L CB -0.181 41.867 42.059 -0.018 0.000 1.026 249 L HN 0.668 nan 8.230 nan 0.000 0.469 250 D N -1.957 118.434 120.400 -0.015 0.000 2.879 250 D HA 0.200 4.840 4.640 0.001 0.000 0.236 250 D C 0.893 177.185 176.300 -0.013 0.000 1.171 250 D CA -0.191 53.801 54.000 -0.012 0.000 0.868 250 D CB 2.715 43.509 40.800 -0.011 0.000 1.598 250 D HN -0.302 nan 8.370 nan 0.000 0.497 251 V N 3.226 123.133 119.914 -0.011 0.000 2.720 251 V HA -0.171 3.949 4.120 0.001 0.000 0.256 251 V C 1.968 178.056 176.094 -0.011 0.000 1.082 251 V CA 1.395 63.689 62.300 -0.011 0.000 1.101 251 V CB -0.232 31.587 31.823 -0.008 0.000 0.693 251 V HN 0.531 nan 8.190 nan 0.000 0.479 252 E N 0.042 120.235 120.200 -0.010 0.000 2.072 252 E HA -0.059 4.292 4.350 0.001 0.000 0.191 252 E C 1.561 178.154 176.600 -0.012 0.000 0.985 252 E CA 0.534 56.928 56.400 -0.010 0.000 0.801 252 E CB -0.357 29.338 29.700 -0.009 0.000 0.750 252 E HN 0.540 nan 8.360 nan 0.000 0.452 268 Q N -0.213 119.593 119.800 0.011 0.000 2.165 268 Q HA 0.150 4.491 4.340 0.001 0.000 0.197 268 Q C 1.310 177.316 176.000 0.011 0.000 0.952 268 Q CA 0.823 56.627 55.803 0.002 0.000 0.848 268 Q CB 0.121 28.853 28.738 -0.010 0.000 0.931 268 Q HN 0.381 nan 8.270 nan 0.000 0.470 269 R N 0.269 120.790 120.500 0.036 0.000 2.356 269 R HA 0.270 4.611 4.340 0.001 0.000 0.234 269 R C 1.404 177.774 176.300 0.116 0.000 0.929 269 R CA 0.429 56.586 56.100 0.096 0.000 1.084 269 R CB -0.067 30.325 30.300 0.152 0.000 1.105 269 R HN 0.187 nan 8.270 nan 0.000 0.515 270 A N 1.378 124.229 122.820 0.051 0.000 1.902 270 A HA -0.149 4.171 4.320 0.001 0.000 0.217 270 A C 1.918 179.500 177.584 -0.004 0.000 1.181 270 A CA 1.129 53.175 52.037 0.015 0.000 0.623 270 A CB -0.117 18.884 19.000 0.001 0.000 0.818 270 A HN 0.284 nan 8.150 nan 0.000 0.443 271 E N -0.947 119.254 120.200 0.003 0.000 2.107 271 E HA -0.129 4.221 4.350 0.001 0.000 0.191 271 E C 1.899 178.491 176.600 -0.013 0.000 0.982 271 E CA 1.007 57.403 56.400 -0.006 0.000 0.809 271 E CB -0.160 29.537 29.700 -0.004 0.000 0.756 271 E HN 0.483 nan 8.360 nan 0.000 0.459 272 L N 0.590 121.806 121.223 -0.012 0.000 2.072 272 L HA -0.041 4.299 4.340 0.001 0.000 0.205 272 L C 2.175 178.999 176.870 -0.078 0.000 1.079 272 L CA 1.510 56.298 54.840 -0.086 0.000 0.752 272 L CB -0.253 41.757 42.059 -0.082 0.000 0.906 272 L HN 0.101 nan 8.230 nan 0.000 0.436 273 M N -1.164 118.439 119.600 0.004 0.000 2.229 273 M HA -0.214 4.267 4.480 0.001 0.000 0.264 273 M C 2.237 178.497 176.300 -0.068 0.000 1.063 273 M CA 1.609 56.858 55.300 -0.085 0.000 1.114 273 M CB -0.084 32.407 32.600 -0.182 0.000 1.387 273 M HN 0.522 nan 8.290 nan 0.000 0.420 274 Q N -0.920 118.836 119.800 -0.074 0.000 2.050 274 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 274 Q C 1.954 178.009 176.000 0.091 0.000 0.980 274 Q CA 2.089 57.868 55.803 -0.040 0.000 0.840 274 Q CB -0.231 28.486 28.738 -0.034 0.000 0.898 274 Q HN 0.475 nan 8.270 nan 0.000 0.424 275 S N -0.406 115.350 115.700 0.094 0.000 2.382 275 S HA -0.152 4.319 4.470 0.001 0.000 0.228 275 S C 1.421 176.197 174.600 0.294 0.000 1.027 275 S CA 1.148 59.434 58.200 0.143 0.000 0.991 275 S CB -0.545 62.704 63.200 0.081 0.000 0.823 275 S HN 0.677 nan 8.310 nan 0.000 0.469 276 W N 1.433 122.798 121.300 0.109 0.000 2.355 276 W HA -0.034 4.626 4.660 0.001 0.000 0.309 276 W C 1.627 178.309 176.519 0.272 0.000 1.206 276 W CA 0.901 58.407 57.345 0.269 0.000 1.284 276 W CB -1.234 28.372 29.460 0.244 0.000 1.145 276 W HN 0.359 nan 8.180 nan 0.000 0.502 277 F N 1.000 120.988 119.950 0.063 0.000 2.134 277 F HA -0.158 4.369 4.527 0.001 0.000 0.299 277 F C 2.416 178.189 175.800 -0.045 0.000 1.097 277 F CA 2.001 59.944 58.000 -0.094 0.000 1.264 277 F CB -1.146 37.817 39.000 -0.061 0.000 1.001 277 F HN -0.030 nan 8.300 nan 0.000 0.479 278 E N -0.027 120.298 120.200 0.210 0.000 2.077 278 E HA -0.228 4.122 4.350 0.001 0.000 0.193 278 E C 2.075 178.726 176.600 0.084 0.000 0.989 278 E CA 1.380 57.851 56.400 0.119 0.000 0.800 278 E CB -0.151 29.616 29.700 0.112 0.000 0.746 278 E HN 0.386 nan 8.360 nan 0.000 0.452 279 K N 0.184 120.662 120.400 0.130 0.000 2.228 279 K HA -0.017 4.303 4.320 0.001 0.000 0.202 279 K C 2.051 178.677 176.600 0.044 0.000 1.051 279 K CA 0.522 56.877 56.287 0.114 0.000 0.960 279 K CB 0.088 32.709 32.500 0.201 0.000 0.743 279 K HN 0.098 nan 8.250 nan 0.000 0.458 280 I N 0.963 121.515 120.570 -0.029 0.000 2.202 280 I HA -0.269 3.901 4.170 0.001 0.000 0.242 280 I C 2.070 178.081 176.117 -0.176 0.000 1.091 280 I CA 1.288 62.472 61.300 -0.193 0.000 1.368 280 I CB -0.158 37.536 38.000 -0.511 0.000 1.058 280 I HN 0.085 nan 8.210 nan 0.000 0.410 281 I N 0.462 120.948 120.570 -0.140 0.000 2.361 281 I HA -0.279 3.892 4.170 0.001 0.000 0.251 281 I C 2.506 178.589 176.117 -0.057 0.000 1.133 281 I CA 1.141 62.381 61.300 -0.100 0.000 1.413 281 I CB -0.282 37.683 38.000 -0.057 0.000 1.073 281 I HN 0.226 nan 8.210 nan 0.000 0.424 282 E N 1.458 121.640 120.200 -0.030 0.000 2.058 282 E HA -0.221 4.129 4.350 0.001 0.000 0.194 282 E C 1.805 178.390 176.600 -0.024 0.000 0.997 282 E CA 1.480 57.873 56.400 -0.012 0.000 0.801 282 E CB 0.113 29.820 29.700 0.011 0.000 0.746 282 E HN 0.153 nan 8.360 nan 0.000 0.450 283 K N -0.086 120.291 120.400 -0.038 0.000 2.444 283 K HA 0.140 4.460 4.320 0.001 0.000 0.193 283 K C 0.202 176.766 176.600 -0.061 0.000 1.024 283 K CA -0.045 56.217 56.287 -0.042 0.000 1.077 283 K CB -0.020 32.457 32.500 -0.039 0.000 0.833 283 K HN 0.234 nan 8.250 nan 0.000 0.517 284 L N 3.894 125.070 121.223 -0.078 0.000 2.485 284 L HA 0.048 4.388 4.340 0.001 0.000 0.275 284 L C -1.750 175.087 176.870 -0.055 0.000 1.207 284 L CA -1.380 53.409 54.840 -0.085 0.000 0.855 284 L CB 0.032 42.032 42.059 -0.099 0.000 1.114 284 L HN -0.048 nan 8.230 nan 0.000 0.485 285 P HA 0.133 nan 4.420 nan 0.000 0.276 285 P C -1.188 176.094 177.300 -0.029 0.000 1.230 285 P CA -0.379 62.701 63.100 -0.034 0.000 0.776 285 P CB 1.050 32.731 31.700 -0.032 0.000 0.888 286 K N 2.814 123.202 120.400 -0.021 0.000 2.292 286 K HA 0.237 4.557 4.320 0.001 0.000 0.257 286 K C -0.237 176.356 176.600 -0.011 0.000 0.940 286 K CA -0.704 55.574 56.287 -0.015 0.000 0.811 286 K CB 1.206 33.699 32.500 -0.012 0.000 1.120 286 K HN 0.361 nan 8.250 nan 0.000 0.428 287 D N 0.000 120.395 120.400 -0.009 0.000 6.856 287 D HA 0.000 4.641 4.640 0.001 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683