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 1l98_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFEMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.835 176.300 -0.774 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.663 32.600 -1.561 0.000 1.302 2 N N 2.579 120.928 118.700 -0.584 0.000 2.774 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.264 2 N C -0.057 175.323 175.510 -0.217 0.000 1.415 2 N CA -0.850 52.048 53.050 -0.253 0.000 0.815 2 N CB 0.499 38.954 38.487 -0.054 0.000 1.514 2 N HN 0.625 nan 8.380 nan 0.000 0.523 3 I N -0.244 120.269 120.570 -0.095 0.000 2.248 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 3 I C 1.133 177.063 176.117 -0.311 0.000 1.107 3 I CA 1.474 62.646 61.300 -0.213 0.000 1.373 3 I CB -0.539 37.286 38.000 -0.292 0.000 1.055 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.854 120.708 119.950 -0.160 0.000 2.146 4 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 4 F C 2.493 178.313 175.800 0.033 0.000 1.096 4 F CA 1.727 59.658 58.000 -0.115 0.000 1.275 4 F CB -0.769 38.117 39.000 -0.190 0.000 1.008 4 F HN 0.115 nan 8.300 nan 0.000 0.480 5 E N -0.218 120.034 120.200 0.086 0.000 2.106 5 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 5 E C 2.204 178.753 176.600 -0.085 0.000 0.984 5 E CA 1.127 57.520 56.400 -0.012 0.000 0.806 5 E CB -0.252 29.371 29.700 -0.128 0.000 0.750 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.526 119.994 119.600 -0.219 0.000 2.086 6 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 6 M C 1.953 178.185 176.300 -0.113 0.000 1.067 6 M CA 1.530 56.627 55.300 -0.339 0.000 1.116 6 M CB 0.069 32.411 32.600 -0.430 0.000 1.348 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.399 120.785 121.223 -0.065 0.000 2.217 7 L HA -0.122 4.217 4.340 -0.001 0.000 0.211 7 L C 2.525 179.384 176.870 -0.018 0.000 1.107 7 L CA 0.656 55.464 54.840 -0.053 0.000 0.783 7 L CB -0.500 41.438 42.059 -0.203 0.000 0.919 7 L HN 0.301 nan 8.230 nan 0.000 0.442 8 R N 0.868 121.399 120.500 0.051 0.000 2.115 8 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 8 R C 2.007 178.309 176.300 0.004 0.000 1.111 8 R CA 1.495 57.581 56.100 -0.024 0.000 0.976 8 R CB -0.403 29.926 30.300 0.048 0.000 0.870 8 R HN 0.272 nan 8.270 nan 0.000 0.445 9 I N 0.387 120.990 120.570 0.055 0.000 2.202 9 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 9 I C 1.413 177.593 176.117 0.105 0.000 1.091 9 I CA 1.479 62.838 61.300 0.099 0.000 1.368 9 I CB -0.326 37.793 38.000 0.197 0.000 1.058 9 I HN 0.182 nan 8.210 nan 0.000 0.410 10 D N 0.463 120.951 120.400 0.146 0.000 2.144 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 10 D C 2.078 178.437 176.300 0.099 0.000 0.978 10 D CA 1.131 55.216 54.000 0.142 0.000 0.833 10 D CB -0.032 40.885 40.800 0.195 0.000 0.961 10 D HN 0.350 nan 8.370 nan 0.000 0.470 11 E N -0.326 119.913 120.200 0.065 0.000 2.340 11 E HA 0.266 4.615 4.350 -0.001 0.000 0.198 11 E C 1.338 177.956 176.600 0.030 0.000 0.961 11 E CA 0.527 56.977 56.400 0.085 0.000 0.905 11 E CB 0.898 30.664 29.700 0.111 0.000 0.884 11 E HN 0.181 nan 8.360 nan 0.000 0.491 12 G N 1.605 110.392 108.800 -0.021 0.000 2.760 12 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.246 12 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.246 12 G C -1.190 173.665 174.900 -0.074 0.000 1.359 12 G CA -0.235 44.831 45.100 -0.057 0.000 0.861 12 G HN 0.134 nan 8.290 nan 0.000 0.541 13 L N 0.119 121.295 121.223 -0.079 0.000 2.441 13 L HA 0.843 5.182 4.340 -0.001 0.000 0.270 13 L C -0.106 176.731 176.870 -0.055 0.000 0.973 13 L CA -0.821 53.986 54.840 -0.056 0.000 0.842 13 L CB 1.521 43.553 42.059 -0.046 0.000 1.239 13 L HN 0.750 nan 8.230 nan 0.000 0.406 14 R N 5.417 125.913 120.500 -0.007 0.000 2.476 14 R HA 0.478 4.817 4.340 -0.001 0.000 0.305 14 R C 0.168 176.528 176.300 0.101 0.000 0.965 14 R CA -0.625 55.474 56.100 -0.002 0.000 0.867 14 R CB 1.794 31.985 30.300 -0.181 0.000 1.176 14 R HN 0.717 nan 8.270 nan 0.000 0.447 15 L N 1.789 123.052 121.223 0.066 0.000 2.591 15 L HA 0.166 4.505 4.340 -0.001 0.000 0.228 15 L C 0.166 177.088 176.870 0.087 0.000 1.133 15 L CA 0.862 55.744 54.840 0.070 0.000 0.880 15 L CB -0.124 41.959 42.059 0.040 0.000 1.033 15 L HN 0.309 nan 8.230 nan 0.000 0.450 16 K N 0.363 120.837 120.400 0.123 0.000 2.375 16 K HA 0.483 4.802 4.320 -0.001 0.000 0.249 16 K C -0.396 176.331 176.600 0.211 0.000 0.942 16 K CA -0.927 55.437 56.287 0.130 0.000 0.806 16 K CB 2.734 35.294 32.500 0.102 0.000 1.227 16 K HN -0.116 nan 8.250 nan 0.000 0.430 17 I N 3.739 124.401 120.570 0.153 0.000 2.906 17 I HA -0.157 4.012 4.170 -0.001 0.000 0.301 17 I C -0.145 176.129 176.117 0.260 0.000 1.221 17 I CA 0.612 62.006 61.300 0.156 0.000 1.435 17 I CB -0.598 37.443 38.000 0.068 0.000 1.345 17 I HN 0.562 nan 8.210 nan 0.000 0.558 18 Y N 5.112 125.516 120.300 0.173 0.000 2.669 18 Y HA 0.695 5.244 4.550 -0.001 0.000 0.335 18 Y C -1.102 174.879 175.900 0.135 0.000 1.116 18 Y CA -1.602 56.580 58.100 0.137 0.000 1.081 18 Y CB 1.051 39.558 38.460 0.078 0.000 1.297 18 Y HN 0.253 nan 8.280 nan 0.000 0.484 19 K N 1.849 122.362 120.400 0.187 0.000 2.182 19 K HA 0.228 4.548 4.320 -0.001 0.000 0.262 19 K C -0.913 175.739 176.600 0.086 0.000 0.957 19 K CA -0.889 55.367 56.287 -0.051 0.000 0.842 19 K CB 1.534 33.954 32.500 -0.133 0.000 1.099 19 K HN 0.876 nan 8.250 nan 0.000 0.438 20 D N 0.442 120.803 120.400 -0.065 0.000 2.325 20 D HA -0.100 4.539 4.640 -0.001 0.000 0.262 20 D C 1.149 177.453 176.300 0.006 0.000 1.263 20 D CA 0.113 54.146 54.000 0.056 0.000 1.020 20 D CB 0.048 40.872 40.800 0.040 0.000 1.117 20 D HN 0.565 nan 8.370 nan 0.000 0.545 21 T N -3.281 111.278 114.554 0.008 0.000 3.023 21 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 21 T C 1.152 175.786 174.700 -0.110 0.000 1.093 21 T CA 0.611 62.695 62.100 -0.027 0.000 1.129 21 T CB -0.178 68.692 68.868 0.004 0.000 0.899 21 T HN 0.314 nan 8.240 nan 0.000 0.491 22 E N 0.784 120.859 120.200 -0.208 0.000 2.478 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.194 22 E C 1.702 177.901 176.600 -0.668 0.000 1.045 22 E CA 0.654 56.815 56.400 -0.399 0.000 0.868 22 E CB 0.175 29.589 29.700 -0.477 0.000 0.885 22 E HN 0.757 nan 8.360 nan 0.000 0.505 23 G N 0.539 109.029 108.800 -0.518 0.000 2.195 23 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.224 23 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.224 23 G C -0.096 174.527 174.900 -0.461 0.000 0.990 23 G CA 0.070 44.894 45.100 -0.459 0.000 0.639 23 G HN 0.164 nan 8.290 nan 0.000 0.514 24 Y N -0.168 120.024 120.300 -0.180 0.000 2.354 24 Y HA 0.684 5.233 4.550 -0.001 0.000 0.322 24 Y C 0.607 176.347 175.900 -0.266 0.000 1.253 24 Y CA -2.074 55.887 58.100 -0.231 0.000 1.272 24 Y CB 0.308 38.701 38.460 -0.112 0.000 1.255 24 Y HN 0.093 nan 8.280 nan 0.000 0.500 25 Y N 1.064 121.426 120.300 0.103 0.000 2.605 25 Y HA 0.255 4.804 4.550 -0.001 0.000 0.336 25 Y C 0.405 176.225 175.900 -0.134 0.000 1.111 25 Y CA -0.022 58.050 58.100 -0.047 0.000 1.422 25 Y CB -0.189 38.263 38.460 -0.014 0.000 1.193 25 Y HN 0.514 nan 8.280 nan 0.000 0.526 26 T N 4.923 119.376 114.554 -0.169 0.000 2.906 26 T HA 0.713 5.062 4.350 -0.001 0.000 0.295 26 T C -1.059 173.438 174.700 -0.339 0.000 1.075 26 T CA -0.719 61.185 62.100 -0.327 0.000 1.005 26 T CB 2.071 70.593 68.868 -0.577 0.000 1.136 26 T HN 0.498 nan 8.240 nan 0.000 0.498 27 I N -0.192 120.354 120.570 -0.040 0.000 3.102 27 I HA 0.579 4.749 4.170 -0.001 0.000 0.310 27 I C 0.753 177.022 176.117 0.254 0.000 1.246 27 I CA 0.167 61.558 61.300 0.153 0.000 0.979 27 I CB 1.638 39.716 38.000 0.130 0.000 1.267 27 I HN 0.871 nan 8.210 nan 0.000 0.451 28 G N 4.722 113.668 108.800 0.244 0.000 2.596 28 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.304 28 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.304 28 G C -0.048 174.939 174.900 0.145 0.000 1.189 28 G CA 0.537 45.733 45.100 0.159 0.000 0.986 28 G HN 0.688 nan 8.290 nan 0.000 0.548 29 I N 2.583 123.189 120.570 0.059 0.000 2.448 29 I HA 0.501 4.670 4.170 -0.001 0.000 0.284 29 I C 1.323 177.529 176.117 0.149 0.000 1.135 29 I CA 0.845 62.099 61.300 -0.077 0.000 1.207 29 I CB 0.413 38.024 38.000 -0.649 0.000 1.548 29 I HN 1.763 nan 8.210 nan 0.000 0.543 30 G N 2.575 111.538 108.800 0.271 0.000 2.176 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.252 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.252 30 G C 0.193 175.216 174.900 0.204 0.000 1.024 30 G CA -0.023 45.268 45.100 0.319 0.000 0.755 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.192 118.947 119.070 0.116 0.000 3.067 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.265 31 H C 0.797 176.118 175.328 -0.011 0.000 1.234 31 H CA -0.732 55.340 56.048 0.040 0.000 1.452 31 H CB 0.145 29.951 29.762 0.074 0.000 1.527 31 H HN 0.402 nan 8.280 nan 0.000 0.486 32 L N 5.302 126.295 121.223 -0.383 0.000 2.513 32 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 32 L C -0.086 176.606 176.870 -0.296 0.000 1.187 32 L CA 0.526 55.208 54.840 -0.264 0.000 0.895 32 L CB 0.303 42.234 42.059 -0.212 0.000 1.147 32 L HN 0.828 nan 8.230 nan 0.000 0.483 33 L N 3.060 124.227 121.223 -0.094 0.000 2.200 33 L HA 0.243 4.582 4.340 -0.001 0.000 0.200 33 L C 0.910 177.752 176.870 -0.047 0.000 1.072 33 L CA 0.750 55.574 54.840 -0.027 0.000 0.787 33 L CB -0.102 41.986 42.059 0.048 0.000 0.957 33 L HN 0.788 nan 8.230 nan 0.000 0.459 34 T N -1.864 112.674 114.554 -0.027 0.000 2.840 34 T HA 0.254 4.603 4.350 -0.001 0.000 0.317 34 T C -0.315 174.287 174.700 -0.163 0.000 1.401 34 T CA -0.625 61.436 62.100 -0.065 0.000 1.028 34 T CB 1.764 70.632 68.868 -0.000 0.000 1.317 34 T HN -0.030 nan 8.240 nan 0.000 0.495 35 K N 1.008 121.223 120.400 -0.308 0.000 2.374 35 K HA 0.210 4.529 4.320 -0.001 0.000 0.196 35 K C 0.848 177.331 176.600 -0.194 0.000 1.023 35 K CA -0.101 55.802 56.287 -0.640 0.000 1.103 35 K CB 0.450 32.495 32.500 -0.758 0.000 0.848 35 K HN 0.525 nan 8.250 nan 0.000 0.528 36 S N 1.575 117.252 115.700 -0.037 0.000 2.576 36 S HA 0.129 4.598 4.470 -0.001 0.000 0.276 36 S C -1.852 172.853 174.600 0.174 0.000 1.339 36 S CA -1.241 56.992 58.200 0.055 0.000 1.039 36 S CB 0.831 64.053 63.200 0.036 0.000 0.902 36 S HN -0.106 nan 8.310 nan 0.000 0.516 37 P HA 0.086 nan 4.420 nan 0.000 0.237 37 P C 0.100 177.567 177.300 0.278 0.000 1.178 37 P CA 0.368 63.583 63.100 0.192 0.000 0.766 37 P CB 0.005 31.773 31.700 0.113 0.000 0.876 38 S N 0.249 116.067 115.700 0.196 0.000 2.452 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.284 38 S C 1.031 175.608 174.600 -0.039 0.000 1.171 38 S CA -0.689 57.575 58.200 0.107 0.000 1.064 38 S CB 0.086 63.306 63.200 0.034 0.000 0.967 38 S HN -0.126 nan 8.310 nan 0.000 0.484 39 L N 5.982 127.136 121.223 -0.114 0.000 2.191 39 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 39 L C 1.889 178.581 176.870 -0.298 0.000 1.103 39 L CA 1.755 56.309 54.840 -0.477 0.000 0.769 39 L CB -0.656 41.273 42.059 -0.217 0.000 0.908 39 L HN 0.730 nan 8.230 nan 0.000 0.438 40 N N -0.381 118.236 118.700 -0.140 0.000 2.216 40 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 40 N C 1.774 177.226 175.510 -0.097 0.000 1.017 40 N CA 1.185 54.176 53.050 -0.098 0.000 0.861 40 N CB 0.018 38.474 38.487 -0.050 0.000 0.986 40 N HN 0.509 nan 8.380 nan 0.000 0.428 41 A N 1.455 124.224 122.820 -0.085 0.000 1.902 41 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 41 A C 2.405 179.932 177.584 -0.095 0.000 1.181 41 A CA 1.779 53.778 52.037 -0.063 0.000 0.623 41 A CB -0.722 18.262 19.000 -0.027 0.000 0.818 41 A HN 0.317 nan 8.150 nan 0.000 0.443 42 A N -0.204 122.503 122.820 -0.187 0.000 1.883 42 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 42 A C 2.113 179.608 177.584 -0.148 0.000 1.186 42 A CA 2.096 54.002 52.037 -0.218 0.000 0.624 42 A CB -0.496 18.181 19.000 -0.538 0.000 0.822 42 A HN 0.521 nan 8.150 nan 0.000 0.444 43 K N -0.342 119.960 120.400 -0.163 0.000 2.209 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 43 K C 2.409 178.974 176.600 -0.058 0.000 1.048 43 K CA 1.325 57.553 56.287 -0.098 0.000 0.940 43 K CB -0.123 32.319 32.500 -0.096 0.000 0.729 43 K HN 0.555 nan 8.250 nan 0.000 0.451 44 S N 0.589 116.255 115.700 -0.057 0.000 2.395 44 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 44 S C 1.750 176.337 174.600 -0.022 0.000 1.027 44 S CA 0.808 58.987 58.200 -0.034 0.000 0.965 44 S CB -0.038 63.142 63.200 -0.032 0.000 0.812 44 S HN 0.154 nan 8.310 nan 0.000 0.482 45 E N 1.114 121.301 120.200 -0.022 0.000 2.106 45 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 45 E C 2.036 178.645 176.600 0.016 0.000 0.984 45 E CA 0.815 57.215 56.400 -0.000 0.000 0.806 45 E CB -0.658 29.043 29.700 0.001 0.000 0.750 45 E HN 0.508 nan 8.360 nan 0.000 0.458 46 L N 1.879 123.106 121.223 0.006 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.586 178.457 176.870 0.002 0.000 1.073 46 L CA 1.961 56.809 54.840 0.012 0.000 0.748 46 L CB -0.553 41.507 42.059 0.002 0.000 0.891 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.375 120.021 120.400 -0.006 0.000 2.149 47 D HA -0.241 4.398 4.640 -0.001 0.000 0.198 47 D C 2.130 178.428 176.300 -0.004 0.000 0.990 47 D CA 1.496 55.492 54.000 -0.007 0.000 0.839 47 D CB -0.050 40.744 40.800 -0.010 0.000 0.948 47 D HN 0.440 nan 8.370 nan 0.000 0.460 48 K N 0.705 121.104 120.400 -0.001 0.000 2.026 48 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 48 K C 2.024 178.628 176.600 0.007 0.000 1.048 48 K CA 1.363 57.652 56.287 0.003 0.000 0.929 48 K CB -0.061 32.443 32.500 0.005 0.000 0.713 48 K HN 0.007 nan 8.250 nan 0.000 0.439 49 A N 1.016 123.843 122.820 0.012 0.000 1.933 49 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 49 A C 1.963 179.534 177.584 -0.022 0.000 1.175 49 A CA 1.247 53.285 52.037 0.003 0.000 0.628 49 A CB -0.359 18.650 19.000 0.014 0.000 0.814 49 A HN 0.329 nan 8.150 nan 0.000 0.444 50 I N -1.667 118.892 120.570 -0.019 0.000 2.703 50 I HA 0.105 4.275 4.170 -0.001 0.000 0.259 50 I C 1.893 178.004 176.117 -0.010 0.000 1.151 50 I CA 1.379 62.667 61.300 -0.019 0.000 1.470 50 I CB -1.528 36.462 38.000 -0.016 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 2.532 111.329 108.800 -0.006 0.000 2.132 51 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.234 51 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.234 51 G C 0.416 175.314 174.900 -0.004 0.000 0.989 51 G CA 0.491 45.589 45.100 -0.004 0.000 0.676 51 G HN 0.605 nan 8.290 nan 0.000 0.522 52 R N -1.654 118.844 120.500 -0.005 0.000 2.781 52 R HA 0.588 4.928 4.340 -0.001 0.000 0.269 52 R C -1.265 175.032 176.300 -0.005 0.000 1.025 52 R CA -0.963 55.134 56.100 -0.004 0.000 0.914 52 R CB 0.386 30.684 30.300 -0.003 0.000 1.236 52 R HN -0.006 nan 8.270 nan 0.000 0.465 53 N N 0.270 118.968 118.700 -0.004 0.000 2.406 53 N HA 0.229 4.968 4.740 -0.001 0.000 0.251 53 N C -0.388 175.119 175.510 -0.004 0.000 1.069 53 N CA -0.326 52.721 53.050 -0.005 0.000 0.947 53 N CB 1.085 39.569 38.487 -0.005 0.000 1.111 53 N HN 0.520 nan 8.380 nan 0.000 0.497 54 C N 1.116 120.413 119.300 -0.005 0.000 2.609 54 C HA 0.263 4.722 4.460 -0.001 0.000 0.305 54 C C 0.850 175.839 174.990 -0.002 0.000 1.319 54 C CA -0.279 58.738 59.018 -0.002 0.000 1.793 54 C CB -1.170 26.569 27.740 -0.000 0.000 2.260 54 C HN 0.929 nan 8.230 nan 0.000 0.535 55 N N 0.235 118.930 118.700 -0.008 0.000 2.708 55 N HA -0.120 4.619 4.740 -0.001 0.000 0.255 55 N C 0.705 176.211 175.510 -0.006 0.000 1.046 55 N CA 1.300 54.344 53.050 -0.010 0.000 0.715 55 N CB -1.296 37.188 38.487 -0.005 0.000 0.895 55 N HN 0.940 nan 8.380 nan 0.000 0.545 56 G N -2.104 106.690 108.800 -0.010 0.000 2.175 56 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.265 56 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.265 56 G C -0.033 174.881 174.900 0.023 0.000 0.979 56 G CA 0.593 45.693 45.100 0.001 0.000 0.663 56 G HN 1.004 nan 8.290 nan 0.000 0.533 57 V N 1.388 121.314 119.914 0.019 0.000 2.760 57 V HA 0.761 4.881 4.120 -0.001 0.000 0.309 57 V C 0.319 176.427 176.094 0.023 0.000 1.077 57 V CA -0.398 61.919 62.300 0.027 0.000 0.910 57 V CB 1.988 33.825 31.823 0.023 0.000 1.008 57 V HN 0.745 nan 8.190 nan 0.000 0.424 58 I N 0.951 121.539 120.570 0.031 0.000 3.108 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.312 58 I C 0.230 176.361 176.117 0.023 0.000 1.095 58 I CA -0.621 60.693 61.300 0.024 0.000 1.000 58 I CB 2.533 40.547 38.000 0.023 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.708 113.856 114.554 0.018 0.000 2.874 59 T HA 0.282 4.631 4.350 -0.001 0.000 0.281 59 T C 0.769 175.481 174.700 0.020 0.000 0.994 59 T CA -0.402 61.707 62.100 0.016 0.000 1.015 59 T CB 1.637 70.511 68.868 0.011 0.000 1.028 59 T HN 0.922 nan 8.240 nan 0.000 0.523 60 K N 0.292 120.703 120.400 0.018 0.000 2.097 60 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 60 K C 1.460 178.076 176.600 0.027 0.000 1.049 60 K CA 1.799 58.099 56.287 0.022 0.000 0.933 60 K CB -0.374 32.135 32.500 0.015 0.000 0.717 60 K HN 0.680 nan 8.250 nan 0.000 0.442 61 D N 0.542 120.954 120.400 0.020 0.000 2.144 61 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 61 D C 1.527 177.842 176.300 0.025 0.000 0.984 61 D CA 1.293 55.305 54.000 0.019 0.000 0.834 61 D CB 0.132 40.937 40.800 0.009 0.000 0.955 61 D HN 0.345 nan 8.370 nan 0.000 0.465 62 E N 0.037 120.250 120.200 0.021 0.000 2.106 62 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 62 E C 2.086 178.702 176.600 0.026 0.000 0.984 62 E CA 0.800 57.210 56.400 0.016 0.000 0.806 62 E CB -0.044 29.659 29.700 0.006 0.000 0.750 62 E HN 0.229 nan 8.360 nan 0.000 0.458 63 A N 1.363 124.209 122.820 0.042 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.919 179.581 177.584 0.129 0.000 1.181 63 A CA 1.550 53.625 52.037 0.064 0.000 0.623 63 A CB -0.367 18.665 19.000 0.053 0.000 0.818 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 E N -0.661 119.619 120.200 0.132 0.000 2.106 64 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 64 E C 2.076 178.784 176.600 0.179 0.000 0.984 64 E CA 1.372 57.891 56.400 0.199 0.000 0.806 64 E CB -0.078 29.689 29.700 0.112 0.000 0.750 64 E HN 0.664 nan 8.360 nan 0.000 0.458 65 K N 0.967 121.427 120.400 0.099 0.000 2.026 65 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 65 K C 2.036 178.695 176.600 0.098 0.000 1.048 65 K CA 1.034 57.363 56.287 0.070 0.000 0.929 65 K CB -0.113 32.405 32.500 0.031 0.000 0.713 65 K HN 0.041 nan 8.250 nan 0.000 0.439 66 L N 0.162 121.433 121.223 0.080 0.000 2.042 66 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 66 L C 2.472 179.504 176.870 0.269 0.000 1.076 66 L CA 1.178 56.047 54.840 0.048 0.000 0.749 66 L CB -0.541 41.428 42.059 -0.150 0.000 0.893 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 F N 1.328 121.377 119.950 0.165 0.000 2.134 67 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 67 F C 2.441 178.449 175.800 0.345 0.000 1.097 67 F CA 1.409 59.583 58.000 0.291 0.000 1.264 67 F CB -0.611 38.541 39.000 0.253 0.000 1.001 67 F HN 0.116 nan 8.300 nan 0.000 0.479 68 N N 0.574 119.438 118.700 0.274 0.000 2.104 68 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 68 N C 1.869 177.482 175.510 0.171 0.000 1.024 68 N CA 1.616 54.770 53.050 0.174 0.000 0.853 68 N CB -0.584 37.939 38.487 0.060 0.000 1.008 68 N HN 0.503 nan 8.380 nan 0.000 0.424 69 Q N 0.279 120.178 119.800 0.165 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.115 177.213 176.000 0.164 0.000 0.978 69 Q CA 1.186 57.071 55.803 0.135 0.000 0.844 69 Q CB -0.027 28.775 28.738 0.107 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.426 70 D N -0.145 120.413 120.400 0.262 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.966 178.449 176.300 0.305 0.000 0.978 70 D CA 0.835 55.009 54.000 0.290 0.000 0.833 70 D CB -0.086 40.951 40.800 0.395 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.956 121.027 119.914 0.261 0.000 2.358 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 71 V C 2.108 178.218 176.094 0.026 0.000 1.047 71 V CA 1.760 64.091 62.300 0.052 0.000 1.035 71 V CB -0.416 31.142 31.823 -0.442 0.000 0.658 71 V HN 0.081 nan 8.190 nan 0.000 0.452 72 D N 0.355 120.789 120.400 0.057 0.000 2.104 72 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 72 D C 2.124 178.441 176.300 0.028 0.000 0.994 72 D CA 1.587 55.612 54.000 0.042 0.000 0.830 72 D CB -0.173 40.663 40.800 0.060 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.272 123.120 122.820 0.046 0.000 1.972 73 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 73 A C 2.312 179.901 177.584 0.009 0.000 1.169 73 A CA 2.135 54.187 52.037 0.024 0.000 0.635 73 A CB -0.960 18.058 19.000 0.030 0.000 0.810 73 A HN 0.340 nan 8.150 nan 0.000 0.446 74 A N -0.499 122.342 122.820 0.035 0.000 1.873 74 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 74 A C 2.232 179.797 177.584 -0.031 0.000 1.186 74 A CA 1.717 53.771 52.037 0.028 0.000 0.616 74 A CB -0.991 18.083 19.000 0.122 0.000 0.823 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.164 120.050 119.914 -0.048 0.000 2.255 75 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 75 V C 2.627 178.637 176.094 -0.140 0.000 1.051 75 V CA 2.373 64.599 62.300 -0.124 0.000 1.018 75 V CB -0.922 30.848 31.823 -0.089 0.000 0.641 75 V HN 0.518 nan 8.190 nan 0.000 0.445 76 R N 0.150 120.603 120.500 -0.078 0.000 2.105 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 76 R C 2.469 178.723 176.300 -0.076 0.000 1.135 76 R CA 1.418 57.475 56.100 -0.071 0.000 0.967 76 R CB -0.850 29.428 30.300 -0.036 0.000 0.861 76 R HN 0.626 nan 8.270 nan 0.000 0.442 77 G N 1.178 109.939 108.800 -0.065 0.000 2.418 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 77 G C 1.428 176.281 174.900 -0.078 0.000 1.158 77 G CA 0.643 45.709 45.100 -0.058 0.000 0.771 77 G HN 0.180 nan 8.290 nan 0.000 0.545 78 I N 0.429 120.927 120.570 -0.119 0.000 2.226 78 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 78 I C 2.500 178.523 176.117 -0.158 0.000 1.100 78 I CA 0.767 61.979 61.300 -0.148 0.000 1.374 78 I CB -0.118 37.726 38.000 -0.261 0.000 1.057 78 I HN 0.122 nan 8.210 nan 0.000 0.413 79 L N -0.252 120.857 121.223 -0.189 0.000 2.395 79 L HA -0.075 4.265 4.340 -0.001 0.000 0.218 79 L C 2.182 179.010 176.870 -0.071 0.000 1.130 79 L CA 0.779 55.532 54.840 -0.144 0.000 0.826 79 L CB -0.334 41.632 42.059 -0.156 0.000 0.941 79 L HN 0.113 nan 8.230 nan 0.000 0.451 80 R N -0.632 119.831 120.500 -0.061 0.000 2.362 80 R HA 0.104 4.444 4.340 -0.001 0.000 0.227 80 R C 0.493 176.776 176.300 -0.029 0.000 0.905 80 R CA -0.135 55.943 56.100 -0.037 0.000 1.067 80 R CB 0.232 30.512 30.300 -0.033 0.000 1.078 80 R HN 0.129 nan 8.270 nan 0.000 0.516 81 N N 0.044 118.724 118.700 -0.034 0.000 2.421 81 N HA 0.126 4.865 4.740 -0.001 0.000 0.285 81 N C 0.320 175.825 175.510 -0.009 0.000 1.027 81 N CA 0.051 53.089 53.050 -0.020 0.000 0.918 81 N CB 1.857 40.330 38.487 -0.022 0.000 1.152 81 N HN 0.045 nan 8.380 nan 0.000 0.485 82 A N 4.026 126.845 122.820 -0.003 0.000 2.067 82 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 82 A C 1.867 179.457 177.584 0.010 0.000 1.158 82 A CA 1.353 53.393 52.037 0.004 0.000 0.661 82 A CB -0.007 18.995 19.000 0.003 0.000 0.801 82 A HN 0.743 nan 8.150 nan 0.000 0.452 83 K N -0.691 119.715 120.400 0.010 0.000 2.166 83 K HA 0.273 4.592 4.320 -0.001 0.000 0.201 83 K C 1.684 178.299 176.600 0.025 0.000 1.052 83 K CA 0.592 56.889 56.287 0.016 0.000 0.969 83 K CB -0.105 32.404 32.500 0.016 0.000 0.761 83 K HN 0.437 nan 8.250 nan 0.000 0.459 84 L N 0.542 121.778 121.223 0.021 0.000 2.127 84 L HA 0.004 4.343 4.340 -0.001 0.000 0.203 84 L C 2.384 179.292 176.870 0.063 0.000 1.080 84 L CA 0.829 55.691 54.840 0.037 0.000 0.768 84 L CB -0.344 41.721 42.059 0.011 0.000 0.924 84 L HN 0.111 nan 8.230 nan 0.000 0.444 85 K N 0.713 121.133 120.400 0.033 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.585 176.077 176.600 0.103 0.000 1.050 85 K CA 1.851 58.166 56.287 0.047 0.000 0.927 85 K CB -0.750 31.757 32.500 0.012 0.000 0.714 85 K HN 0.185 nan 8.250 nan 0.000 0.447 86 P HA -0.080 nan 4.420 nan 0.000 0.217 86 P C 1.495 178.849 177.300 0.089 0.000 1.151 86 P CA 0.876 64.019 63.100 0.072 0.000 0.828 86 P CB 0.021 31.747 31.700 0.043 0.000 0.788 87 V N -0.966 119.007 119.914 0.098 0.000 2.295 87 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 87 V C 2.455 178.644 176.094 0.158 0.000 1.049 87 V CA 1.698 64.062 62.300 0.107 0.000 1.024 87 V CB -1.563 30.317 31.823 0.095 0.000 0.648 87 V HN -0.007 nan 8.190 nan 0.000 0.447 88 Y N 1.461 121.791 120.300 0.051 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.450 178.379 175.900 0.049 0.000 1.154 88 Y CA 2.138 60.270 58.100 0.054 0.000 1.149 88 Y CB -0.272 38.210 38.460 0.037 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.797 119.748 120.400 0.242 0.000 2.182 89 D HA -0.176 4.464 4.640 -0.001 0.000 0.201 89 D C 2.351 178.685 176.300 0.057 0.000 0.986 89 D CA 1.657 55.738 54.000 0.136 0.000 0.847 89 D CB -0.493 40.378 40.800 0.118 0.000 0.942 89 D HN 0.483 nan 8.370 nan 0.000 0.467 90 S N -0.555 115.182 115.700 0.062 0.000 2.522 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.227 90 S C 1.017 175.652 174.600 0.058 0.000 0.986 90 S CA -0.078 58.154 58.200 0.053 0.000 0.929 90 S CB -0.148 63.086 63.200 0.057 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 2.792 124.022 121.223 0.012 0.000 2.399 91 L HA 0.388 4.727 4.340 -0.001 0.000 0.265 91 L C 0.567 177.394 176.870 -0.072 0.000 1.089 91 L CA -0.976 53.868 54.840 0.006 0.000 0.802 91 L CB 0.603 42.635 42.059 -0.045 0.000 1.180 91 L HN 0.380 nan 8.230 nan 0.000 0.454 92 D N 1.023 121.386 120.400 -0.062 0.000 2.371 92 D HA 0.067 4.706 4.640 -0.001 0.000 0.242 92 D C 0.774 176.967 176.300 -0.178 0.000 1.218 92 D CA -0.111 53.827 54.000 -0.104 0.000 0.945 92 D CB 1.414 42.154 40.800 -0.100 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.819 123.547 122.820 -0.153 0.000 1.908 93 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 93 A C 2.359 179.818 177.584 -0.209 0.000 1.181 93 A CA 1.689 53.636 52.037 -0.149 0.000 0.627 93 A CB -0.870 18.091 19.000 -0.064 0.000 0.818 93 A HN 0.455 nan 8.150 nan 0.000 0.445 94 V N -0.154 119.572 119.914 -0.312 0.000 2.270 94 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 94 V C 2.547 178.317 176.094 -0.540 0.000 1.043 94 V CA 2.107 64.061 62.300 -0.576 0.000 1.014 94 V CB -0.862 30.462 31.823 -0.831 0.000 0.645 94 V HN 0.516 nan 8.190 nan 0.000 0.447 95 R N -0.201 120.045 120.500 -0.423 0.000 2.159 95 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 95 R C 2.501 178.656 176.300 -0.241 0.000 1.131 95 R CA 1.262 57.163 56.100 -0.333 0.000 0.982 95 R CB -0.345 29.837 30.300 -0.196 0.000 0.868 95 R HN 0.483 nan 8.270 nan 0.000 0.453 96 R N -0.194 120.144 120.500 -0.269 0.000 2.096 96 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 96 R C 2.367 178.592 176.300 -0.124 0.000 1.127 96 R CA 1.512 57.428 56.100 -0.305 0.000 0.968 96 R CB -0.354 29.590 30.300 -0.594 0.000 0.861 96 R HN 0.258 nan 8.270 nan 0.000 0.440 97 C N -0.115 119.085 119.300 -0.168 0.000 2.425 97 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 97 C C 2.887 177.779 174.990 -0.163 0.000 1.280 97 C CA 0.663 59.621 59.018 -0.101 0.000 1.744 97 C CB -0.935 26.797 27.740 -0.013 0.000 1.989 97 C HN 0.592 nan 8.230 nan 0.000 0.491 98 A N 0.210 122.814 122.820 -0.360 0.000 1.902 98 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 98 A C 2.041 179.445 177.584 -0.300 0.000 1.181 98 A CA 1.692 53.398 52.037 -0.552 0.000 0.623 98 A CB -0.626 17.563 19.000 -1.352 0.000 0.818 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 L N -0.077 121.122 121.223 -0.041 0.000 2.093 99 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 99 L C 2.201 179.142 176.870 0.120 0.000 1.085 99 L CA 1.557 56.530 54.840 0.221 0.000 0.755 99 L CB -0.436 41.816 42.059 0.322 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.222 120.411 120.570 0.104 0.000 2.163 100 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 100 I C 2.426 178.584 176.117 0.069 0.000 1.085 100 I CA 1.531 62.880 61.300 0.082 0.000 1.347 100 I CB -0.627 37.403 38.000 0.050 0.000 1.044 100 I HN 0.452 nan 8.210 nan 0.000 0.408 101 N N 1.317 120.032 118.700 0.025 0.000 2.043 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 101 N C 1.976 177.563 175.510 0.129 0.000 1.037 101 N CA 1.863 54.947 53.050 0.056 0.000 0.851 101 N CB -0.138 38.367 38.487 0.030 0.000 1.027 101 N HN 0.277 nan 8.380 nan 0.000 0.422 102 M N 0.047 119.678 119.600 0.051 0.000 2.108 102 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 102 M C 2.204 178.469 176.300 -0.058 0.000 1.066 102 M CA 1.148 56.400 55.300 -0.080 0.000 1.107 102 M CB -0.146 32.315 32.600 -0.231 0.000 1.356 102 M HN -0.030 nan 8.290 nan 0.000 0.406 103 V N -0.309 119.610 119.914 0.008 0.000 2.427 103 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 103 V C 2.072 178.213 176.094 0.079 0.000 1.051 103 V CA 1.677 63.984 62.300 0.013 0.000 1.048 103 V CB -0.778 31.054 31.823 0.015 0.000 0.666 103 V HN 0.392 nan 8.190 nan 0.000 0.456 104 F N 1.100 121.046 119.950 -0.007 0.000 2.134 104 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 104 F C 2.431 178.254 175.800 0.039 0.000 1.097 104 F CA 2.250 60.267 58.000 0.028 0.000 1.264 104 F CB -0.072 38.963 39.000 0.058 0.000 1.001 104 F HN 0.183 nan 8.300 nan 0.000 0.479 105 E N 0.100 120.472 120.200 0.287 0.000 2.072 105 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 105 E C 1.996 178.621 176.600 0.042 0.000 0.982 105 E CA 1.511 58.026 56.400 0.192 0.000 0.803 105 E CB -0.114 29.746 29.700 0.266 0.000 0.755 105 E HN 0.591 nan 8.360 nan 0.000 0.453 106 M N -1.379 118.210 119.600 -0.018 0.000 2.306 106 M HA 0.313 4.792 4.480 -0.001 0.000 0.292 106 M C 0.325 176.593 176.300 -0.053 0.000 1.018 106 M CA 0.675 55.947 55.300 -0.046 0.000 1.007 106 M CB 1.401 33.924 32.600 -0.128 0.000 1.510 106 M HN 0.044 nan 8.290 nan 0.000 0.537 107 G N 2.002 110.765 108.800 -0.062 0.000 2.785 107 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.685 107 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.685 107 G C -0.062 174.808 174.900 -0.051 0.000 1.480 107 G CA 0.134 45.200 45.100 -0.057 0.000 0.915 107 G HN 0.623 nan 8.290 nan 0.000 0.576 108 E N -0.343 119.833 120.200 -0.040 0.000 2.077 108 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 108 E C 2.517 179.105 176.600 -0.020 0.000 0.989 108 E CA 1.943 58.323 56.400 -0.033 0.000 0.800 108 E CB -0.170 29.512 29.700 -0.030 0.000 0.746 108 E HN 0.626 nan 8.360 nan 0.000 0.452 109 T N -0.234 114.313 114.554 -0.012 0.000 2.746 109 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 109 T C 1.679 176.396 174.700 0.029 0.000 1.039 109 T CA 1.233 63.336 62.100 0.006 0.000 1.142 109 T CB -0.529 68.341 68.868 0.003 0.000 0.866 109 T HN 0.397 nan 8.240 nan 0.000 0.444 110 G N 0.851 109.665 108.800 0.023 0.000 2.402 110 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 110 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 110 G C 1.675 176.622 174.900 0.078 0.000 1.162 110 G CA 0.833 45.974 45.100 0.069 0.000 0.777 110 G HN 0.445 nan 8.290 nan 0.000 0.539 111 V N 1.472 121.339 119.914 -0.079 0.000 2.453 111 V HA -0.017 4.102 4.120 -0.001 0.000 0.247 111 V C 3.259 179.345 176.094 -0.014 0.000 1.048 111 V CA 1.596 63.771 62.300 -0.209 0.000 1.049 111 V CB -0.658 31.022 31.823 -0.237 0.000 0.672 111 V HN 0.445 nan 8.190 nan 0.000 0.457 112 A N 0.803 123.635 122.820 0.021 0.000 2.076 112 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 112 A C 2.267 179.909 177.584 0.096 0.000 1.160 112 A CA 1.734 53.799 52.037 0.046 0.000 0.653 112 A CB -0.888 18.127 19.000 0.025 0.000 0.801 112 A HN 0.555 nan 8.150 nan 0.000 0.455 113 G N -1.921 106.975 108.800 0.160 0.000 2.650 113 G HA2 0.132 4.091 3.960 -0.001 0.000 0.214 113 G HA3 0.132 4.091 3.960 -0.001 0.000 0.214 113 G C 0.306 175.325 174.900 0.199 0.000 1.136 113 G CA -0.019 45.178 45.100 0.162 0.000 0.789 113 G HN 0.358 nan 8.290 nan 0.000 0.536 114 F N 2.326 122.258 119.950 -0.031 0.000 2.733 114 F HA 0.261 4.787 4.527 -0.003 0.000 0.344 114 F C 1.927 177.707 175.800 -0.033 0.000 1.179 114 F CA -0.832 57.149 58.000 -0.031 0.000 1.316 114 F CB -0.663 38.306 39.000 -0.051 0.000 1.577 114 F HN -0.093 nan 8.300 nan 0.000 0.591 115 T N -0.298 114.314 114.554 0.097 0.000 2.592 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 115 T C 2.041 176.760 174.700 0.031 0.000 1.060 115 T CA 2.018 64.147 62.100 0.048 0.000 1.167 115 T CB -0.088 68.791 68.868 0.018 0.000 0.863 115 T HN 0.341 nan 8.240 nan 0.000 0.431 116 N N 1.008 119.718 118.700 0.017 0.000 2.084 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 116 N C 2.213 177.727 175.510 0.006 0.000 1.030 116 N CA 1.309 54.360 53.050 0.002 0.000 0.849 116 N CB -0.600 37.880 38.487 -0.012 0.000 1.012 116 N HN 0.333 nan 8.380 nan 0.000 0.423 117 S N 1.277 117.000 115.700 0.037 0.000 2.383 117 S HA 0.059 4.528 4.470 -0.001 0.000 0.227 117 S C 2.166 176.748 174.600 -0.029 0.000 1.026 117 S CA 0.492 58.704 58.200 0.020 0.000 0.981 117 S CB -0.232 63.017 63.200 0.083 0.000 0.818 117 S HN 0.241 nan 8.310 nan 0.000 0.472 118 L N 1.087 122.309 121.223 -0.002 0.000 2.083 118 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 118 L C 2.808 179.663 176.870 -0.026 0.000 1.083 118 L CA 1.207 56.034 54.840 -0.022 0.000 0.752 118 L CB -0.460 41.605 42.059 0.010 0.000 0.899 118 L HN 0.259 nan 8.230 nan 0.000 0.433 119 R N 0.377 120.864 120.500 -0.021 0.000 2.075 119 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 119 R C 2.310 178.574 176.300 -0.060 0.000 1.126 119 R CA 1.471 57.551 56.100 -0.033 0.000 0.963 119 R CB -0.125 30.160 30.300 -0.025 0.000 0.858 119 R HN 0.286 nan 8.270 nan 0.000 0.435 120 M N 0.435 119.996 119.600 -0.064 0.000 2.175 120 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 120 M C 2.183 178.401 176.300 -0.137 0.000 1.063 120 M CA 1.383 56.625 55.300 -0.097 0.000 1.119 120 M CB -0.107 32.450 32.600 -0.070 0.000 1.377 120 M HN 0.147 nan 8.290 nan 0.000 0.415 121 L N -0.478 120.695 121.223 -0.083 0.000 2.017 121 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 121 L C 2.664 179.501 176.870 -0.056 0.000 1.073 121 L CA 1.400 56.233 54.840 -0.011 0.000 0.745 121 L CB -0.756 41.300 42.059 -0.005 0.000 0.894 121 L HN 0.386 nan 8.230 nan 0.000 0.432 122 Q N -0.013 119.758 119.800 -0.048 0.000 2.135 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 122 Q C 1.898 177.828 176.000 -0.117 0.000 0.981 122 Q CA 1.517 57.294 55.803 -0.044 0.000 0.856 122 Q CB 0.042 28.768 28.738 -0.021 0.000 0.902 122 Q HN 0.597 nan 8.270 nan 0.000 0.425 123 Q N -0.174 119.522 119.800 -0.174 0.000 2.415 123 Q HA 0.017 4.356 4.340 -0.001 0.000 0.206 123 Q C -0.378 175.377 176.000 -0.408 0.000 0.946 123 Q CA 0.099 55.768 55.803 -0.223 0.000 0.951 123 Q CB 0.358 28.994 28.738 -0.170 0.000 1.026 123 Q HN 0.162 nan 8.270 nan 0.000 0.510 124 K N 0.351 120.333 120.400 -0.696 0.000 3.129 124 K HA -0.208 4.111 4.320 -0.001 0.000 0.273 124 K C -0.623 175.127 176.600 -1.417 0.000 1.123 124 K CA 0.603 55.971 56.287 -1.531 0.000 0.800 124 K CB -1.291 30.637 32.500 -0.954 0.000 1.238 124 K HN 0.295 nan 8.250 nan 0.000 0.492 125 R N 0.355 120.380 120.500 -0.792 0.000 3.171 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.241 125 R C 0.768 176.963 176.300 -0.176 0.000 1.421 125 R CA -0.338 55.511 56.100 -0.419 0.000 1.444 125 R CB -0.147 30.017 30.300 -0.226 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.956 122.254 121.300 -0.004 0.000 2.301 126 W HA -0.258 4.402 4.660 0.000 0.000 0.325 126 W C 1.355 177.883 176.519 0.015 0.000 1.250 126 W CA 0.511 57.863 57.345 0.011 0.000 1.261 126 W CB -0.099 29.375 29.460 0.024 0.000 1.157 126 W HN 0.376 nan 8.180 nan 0.000 0.473 127 D N 0.096 120.625 120.400 0.214 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 127 D C 1.811 178.158 176.300 0.077 0.000 0.987 127 D CA 1.666 55.740 54.000 0.124 0.000 0.829 127 D CB -0.505 40.347 40.800 0.086 0.000 0.961 127 D HN 0.190 nan 8.370 nan 0.000 0.460 128 E N 0.823 121.050 120.200 0.046 0.000 2.072 128 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 128 E C 2.010 178.625 176.600 0.026 0.000 0.985 128 E CA 1.104 57.514 56.400 0.017 0.000 0.801 128 E CB -0.453 29.237 29.700 -0.016 0.000 0.750 128 E HN 0.231 nan 8.360 nan 0.000 0.452 129 A N 1.214 124.060 122.820 0.044 0.000 1.930 129 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 129 A C 2.383 180.008 177.584 0.067 0.000 1.175 129 A CA 1.766 53.826 52.037 0.038 0.000 0.627 129 A CB -0.852 18.164 19.000 0.027 0.000 0.815 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 A N -0.646 122.239 122.820 0.108 0.000 1.933 130 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 130 A C 2.228 179.846 177.584 0.056 0.000 1.175 130 A CA 1.766 53.875 52.037 0.120 0.000 0.628 130 A CB -0.845 18.235 19.000 0.134 0.000 0.814 130 A HN 0.362 nan 8.150 nan 0.000 0.444 131 V N 0.988 120.919 119.914 0.029 0.000 2.358 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 131 V C 2.498 178.579 176.094 -0.022 0.000 1.047 131 V CA 2.108 64.400 62.300 -0.014 0.000 1.035 131 V CB -0.801 31.017 31.823 -0.008 0.000 0.658 131 V HN 0.757 nan 8.190 nan 0.000 0.452 132 N N 0.101 118.807 118.700 0.010 0.000 2.188 132 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 132 N C 1.887 177.437 175.510 0.066 0.000 1.018 132 N CA 1.217 54.278 53.050 0.017 0.000 0.858 132 N CB -0.031 38.467 38.487 0.019 0.000 0.989 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N 0.863 122.167 121.223 0.135 0.000 2.131 133 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 133 L C 2.443 179.493 176.870 0.300 0.000 1.092 133 L CA 1.136 56.169 54.840 0.323 0.000 0.759 133 L CB -0.319 41.983 42.059 0.405 0.000 0.903 133 L HN 0.169 nan 8.230 nan 0.000 0.435 134 A N -0.586 122.228 122.820 -0.011 0.000 2.168 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 134 A C 1.318 178.738 177.584 -0.274 0.000 1.152 134 A CA 0.695 52.456 52.037 -0.460 0.000 0.716 134 A CB -0.233 18.240 19.000 -0.878 0.000 0.794 134 A HN 0.258 nan 8.150 nan 0.000 0.465 135 K N 1.675 122.035 120.400 -0.067 0.000 2.518 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.244 135 K C -0.601 176.018 176.600 0.032 0.000 1.232 135 K CA 0.153 56.429 56.287 -0.018 0.000 1.189 135 K CB -0.009 32.472 32.500 -0.032 0.000 1.737 135 K HN 0.494 nan 8.250 nan 0.000 0.333 136 S N -1.326 114.451 115.700 0.128 0.000 2.570 136 S HA 0.294 4.763 4.470 -0.001 0.000 0.270 136 S C 0.591 175.333 174.600 0.236 0.000 1.149 136 S CA -1.164 57.137 58.200 0.168 0.000 0.837 136 S CB 2.022 65.441 63.200 0.365 0.000 1.124 136 S HN 0.452 nan 8.310 nan 0.000 0.465 137 R N -0.118 120.502 120.500 0.201 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.872 178.343 176.300 0.285 0.000 1.136 137 R CA 2.135 58.354 56.100 0.198 0.000 0.959 137 R CB -0.541 29.855 30.300 0.160 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.690 122.114 121.300 0.206 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.928 178.578 176.519 0.219 0.000 1.241 138 W CA 2.116 59.602 57.345 0.234 0.000 1.264 138 W CB -0.960 28.709 29.460 0.348 0.000 1.154 138 W HN 0.241 nan 8.180 nan 0.000 0.483 139 Y N 1.506 121.807 120.300 0.001 0.000 2.220 139 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 139 Y C 2.454 178.272 175.900 -0.136 0.000 1.129 139 Y CA 2.508 60.454 58.100 -0.257 0.000 1.161 139 Y CB -0.936 37.465 38.460 -0.099 0.000 0.997 139 Y HN -0.080 nan 8.280 nan 0.000 0.522 140 N N 0.033 118.809 118.700 0.127 0.000 2.166 140 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 140 N C 1.608 177.079 175.510 -0.064 0.000 1.019 140 N CA 1.461 54.528 53.050 0.028 0.000 0.856 140 N CB -0.190 38.360 38.487 0.104 0.000 0.993 140 N HN 0.500 nan 8.380 nan 0.000 0.426 141 Q N -0.106 119.675 119.800 -0.031 0.000 2.049 141 Q HA 0.001 4.340 4.340 -0.001 0.000 0.198 141 Q C 0.770 176.708 176.000 -0.103 0.000 0.971 141 Q CA 1.078 56.858 55.803 -0.037 0.000 0.833 141 Q CB -0.333 28.423 28.738 0.029 0.000 0.896 141 Q HN 0.457 nan 8.270 nan 0.000 0.434 142 T N -1.781 112.664 114.554 -0.181 0.000 3.466 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.297 142 T C -2.304 172.152 174.700 -0.407 0.000 1.640 142 T CA -1.567 60.398 62.100 -0.225 0.000 1.631 142 T CB 1.252 70.037 68.868 -0.139 0.000 0.928 142 T HN -0.081 nan 8.240 nan 0.000 0.688 143 P HA -0.122 nan 4.420 nan 0.000 0.216 143 P C 1.133 178.142 177.300 -0.486 0.000 1.150 143 P CA 1.157 63.810 63.100 -0.746 0.000 0.837 143 P CB 0.098 31.365 31.700 -0.721 0.000 0.786 144 N N -0.574 117.948 118.700 -0.296 0.000 2.106 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 144 N C 2.172 177.576 175.510 -0.177 0.000 1.029 144 N CA 0.503 53.434 53.050 -0.200 0.000 0.848 144 N CB -0.298 38.104 38.487 -0.141 0.000 1.007 144 N HN 0.018 nan 8.380 nan 0.000 0.423 145 R N 1.366 121.772 120.500 -0.158 0.000 2.066 145 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 145 R C 2.120 178.350 176.300 -0.116 0.000 1.131 145 R CA 1.319 57.373 56.100 -0.077 0.000 0.955 145 R CB -0.365 29.939 30.300 0.007 0.000 0.851 145 R HN 0.180 nan 8.270 nan 0.000 0.432 146 A N 1.624 124.216 122.820 -0.380 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 2.119 179.584 177.584 -0.199 0.000 1.181 146 A CA 1.711 53.336 52.037 -0.687 0.000 0.627 146 A CB -0.390 17.706 19.000 -1.507 0.000 0.818 146 A HN 0.354 nan 8.150 nan 0.000 0.445 147 K N -0.744 119.586 120.400 -0.116 0.000 2.057 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 147 K C 2.328 178.935 176.600 0.012 0.000 1.049 147 K CA 1.442 57.748 56.287 0.033 0.000 0.931 147 K CB -0.202 32.297 32.500 -0.001 0.000 0.714 147 K HN 0.431 nan 8.250 nan 0.000 0.440 148 R N 0.424 120.886 120.500 -0.064 0.000 2.081 148 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 148 R C 2.341 178.684 176.300 0.070 0.000 1.131 148 R CA 1.273 57.296 56.100 -0.129 0.000 0.960 148 R CB -0.491 29.559 30.300 -0.417 0.000 0.856 148 R HN 0.019 nan 8.270 nan 0.000 0.436 149 V N 1.516 121.543 119.914 0.188 0.000 2.295 149 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 149 V C 2.309 178.534 176.094 0.219 0.000 1.049 149 V CA 1.694 64.139 62.300 0.243 0.000 1.024 149 V CB -0.403 31.690 31.823 0.451 0.000 0.648 149 V HN 0.252 nan 8.190 nan 0.000 0.447 150 I N 0.094 120.869 120.570 0.342 0.000 2.163 150 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 150 I C 2.549 178.807 176.117 0.236 0.000 1.085 150 I CA 2.014 63.541 61.300 0.379 0.000 1.347 150 I CB -0.665 37.516 38.000 0.301 0.000 1.044 150 I HN 0.308 nan 8.210 nan 0.000 0.408 151 T N -0.159 114.475 114.554 0.132 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.867 176.582 174.700 0.025 0.000 1.044 151 T CA 1.921 64.063 62.100 0.070 0.000 1.139 151 T CB -0.337 68.549 68.868 0.032 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 1.581 116.136 114.554 0.002 0.000 2.788 152 T HA -0.021 4.329 4.350 -0.001 0.000 0.268 152 T C 1.512 176.078 174.700 -0.222 0.000 1.044 152 T CA 0.936 62.948 62.100 -0.146 0.000 1.139 152 T CB -0.415 68.353 68.868 -0.167 0.000 0.867 152 T HN 0.279 nan 8.240 nan 0.000 0.454 153 F N 1.203 121.098 119.950 -0.090 0.000 2.206 153 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 153 F C 2.532 178.201 175.800 -0.218 0.000 1.090 153 F CA 0.413 58.324 58.000 -0.148 0.000 1.323 153 F CB -0.397 38.616 39.000 0.021 0.000 1.028 153 F HN -0.026 nan 8.300 nan 0.000 0.492 154 R N -0.049 120.520 120.500 0.114 0.000 2.073 154 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 154 R C 2.153 178.388 176.300 -0.109 0.000 1.134 154 R CA 2.120 58.259 56.100 0.065 0.000 0.952 154 R CB -0.406 29.953 30.300 0.099 0.000 0.850 154 R HN 0.396 nan 8.270 nan 0.000 0.433 155 T N -4.349 110.115 114.554 -0.151 0.000 3.015 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.250 155 T C 1.249 175.770 174.700 -0.298 0.000 1.057 155 T CA 0.548 62.538 62.100 -0.182 0.000 1.066 155 T CB 0.635 69.445 68.868 -0.096 0.000 0.959 155 T HN 0.404 nan 8.240 nan 0.000 0.488 156 G N 1.838 110.403 108.800 -0.391 0.000 2.179 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G C 0.235 174.904 174.900 -0.386 0.000 1.010 156 G CA 0.904 45.738 45.100 -0.444 0.000 0.736 156 G HN 1.288 nan 8.290 nan 0.000 0.513 157 T N -4.800 109.558 114.554 -0.327 0.000 2.888 157 T HA 0.588 4.938 4.350 -0.001 0.000 0.288 157 T C 0.392 174.947 174.700 -0.241 0.000 1.063 157 T CA -0.535 61.404 62.100 -0.267 0.000 1.010 157 T CB 1.314 70.128 68.868 -0.090 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.336 121.638 121.300 0.004 0.000 3.325 158 W HA 0.239 4.899 4.660 -0.001 0.000 0.370 158 W C 0.898 177.480 176.519 0.105 0.000 1.169 158 W CA -0.617 56.765 57.345 0.062 0.000 1.874 158 W CB 0.110 29.585 29.460 0.025 0.000 1.076 158 W HN 0.742 nan 8.180 nan 0.000 0.684 159 D N 0.959 121.498 120.400 0.231 0.000 2.149 159 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 159 D C 2.229 178.600 176.300 0.119 0.000 1.001 159 D CA 1.864 55.952 54.000 0.146 0.000 0.849 159 D CB -0.572 40.270 40.800 0.069 0.000 0.939 159 D HN 0.189 nan 8.370 nan 0.000 0.449 160 A N -0.771 122.109 122.820 0.100 0.000 2.172 160 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 160 A C 1.312 178.766 177.584 -0.217 0.000 1.154 160 A CA 0.787 52.780 52.037 -0.073 0.000 0.701 160 A CB -0.499 18.413 19.000 -0.147 0.000 0.789 160 A HN 0.286 nan 8.150 nan 0.000 0.465 161 Y N -1.055 119.309 120.300 0.106 0.000 2.444 161 Y HA 0.197 4.746 4.550 -0.001 0.000 0.249 161 Y C 1.919 177.838 175.900 0.032 0.000 1.134 161 Y CA 0.152 58.296 58.100 0.073 0.000 1.261 161 Y CB 0.329 38.852 38.460 0.106 0.000 1.143 161 Y HN 0.157 nan 8.280 nan 0.000 0.523 162 K N 0.492 120.992 120.400 0.168 0.000 2.362 162 K HA -0.100 4.219 4.320 -0.001 0.000 0.200 162 K C 1.053 177.683 176.600 0.050 0.000 1.046 162 K CA 1.151 57.498 56.287 0.101 0.000 0.952 162 K CB 0.063 32.628 32.500 0.108 0.000 0.753 162 K HN 0.419 nan 8.250 nan 0.000 0.466 163 N N 0.321 119.041 118.700 0.034 0.000 2.305 163 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 163 N C 0.732 176.248 175.510 0.010 0.000 1.019 163 N CA 0.394 53.452 53.050 0.012 0.000 0.869 163 N CB -0.278 38.206 38.487 -0.005 0.000 1.000 163 N HN -0.055 nan 8.380 nan 0.000 0.431 164 L N 0.000 121.234 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.082 42.059 0.038 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502