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 1h97_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLTKHEQDIL LKELGPHVDT PAHIVETGLG AYHALFTAHP QYISHFSRLE DATA SEQUENCE GHTIENVMQS EGIKHYARTL TEAIVHMLKE ISNDAEVKKI AAQYGKDHTS DATA SEQUENCE RKVTKDEFMS GEPIFTKYFQ NLVKDAEGKA AVEKFLKHVF PMMAAEI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.584 174.700 -0.193 0.000 1.109 1 T CA 0.000 61.868 62.100 -0.387 0.000 1.349 1 T CB 0.000 68.640 68.868 -0.379 0.000 0.612 2 L N 2.883 123.998 121.223 -0.180 0.000 2.461 2 L HA 0.361 4.701 4.340 0.001 0.000 0.272 2 L C 1.510 178.354 176.870 -0.044 0.000 1.197 2 L CA -0.327 54.473 54.840 -0.067 0.000 0.836 2 L CB 0.921 42.955 42.059 -0.042 0.000 1.105 2 L HN 0.952 nan 8.230 nan 0.000 0.477 3 T N -1.004 113.544 114.554 -0.010 0.000 2.754 3 T HA 0.068 4.419 4.350 0.001 0.000 0.286 3 T C 0.975 175.678 174.700 0.006 0.000 0.997 3 T CA -0.539 61.567 62.100 0.010 0.000 0.982 3 T CB 1.077 69.972 68.868 0.045 0.000 1.027 3 T HN 0.677 nan 8.240 nan 0.000 0.529 4 K N -0.455 119.957 120.400 0.020 0.000 2.057 4 K HA -0.231 4.089 4.320 0.001 0.000 0.207 4 K C 2.229 178.839 176.600 0.018 0.000 1.049 4 K CA 1.675 57.969 56.287 0.011 0.000 0.931 4 K CB -0.462 32.051 32.500 0.022 0.000 0.714 4 K HN 0.854 nan 8.250 nan 0.000 0.440 5 H N 0.689 119.743 119.070 -0.026 0.000 2.353 5 H HA -0.064 4.493 4.556 0.001 0.000 0.300 5 H C 1.571 176.879 175.328 -0.033 0.000 1.090 5 H CA 2.258 58.290 56.048 -0.025 0.000 1.327 5 H CB 0.131 29.882 29.762 -0.018 0.000 1.383 5 H HN 0.351 nan 8.280 nan 0.000 0.508 6 E N -0.014 120.144 120.200 -0.069 0.000 2.077 6 E HA -0.255 4.095 4.350 0.001 0.000 0.193 6 E C 2.317 178.808 176.600 -0.181 0.000 0.989 6 E CA 1.102 57.422 56.400 -0.134 0.000 0.800 6 E CB -0.094 29.591 29.700 -0.025 0.000 0.746 6 E HN 0.634 nan 8.360 nan 0.000 0.452 7 Q N 0.842 120.555 119.800 -0.145 0.000 2.061 7 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 7 Q C 1.424 177.313 176.000 -0.185 0.000 0.984 7 Q CA 1.843 57.540 55.803 -0.176 0.000 0.846 7 Q CB 0.066 28.731 28.738 -0.122 0.000 0.902 7 Q HN 0.188 nan 8.270 nan 0.000 0.421 8 D N 0.431 120.727 120.400 -0.174 0.000 2.117 8 D HA -0.153 4.487 4.640 0.001 0.000 0.197 8 D C 1.976 178.160 176.300 -0.194 0.000 0.987 8 D CA 1.507 55.412 54.000 -0.159 0.000 0.829 8 D CB -0.317 40.411 40.800 -0.120 0.000 0.961 8 D HN 0.540 nan 8.370 nan 0.000 0.460 9 I N -1.042 119.345 120.570 -0.305 0.000 2.394 9 I HA -0.126 4.045 4.170 0.001 0.000 0.251 9 I C 2.019 178.037 176.117 -0.165 0.000 1.136 9 I CA 0.983 62.136 61.300 -0.246 0.000 1.425 9 I CB -0.544 37.266 38.000 -0.316 0.000 1.079 9 I HN -0.117 nan 8.210 nan 0.000 0.425 10 L N 0.381 121.494 121.223 -0.183 0.000 2.056 10 L HA 0.004 4.345 4.340 0.001 0.000 0.207 10 L C 2.302 179.081 176.870 -0.152 0.000 1.078 10 L CA 1.728 56.466 54.840 -0.169 0.000 0.749 10 L CB -0.722 41.192 42.059 -0.241 0.000 0.901 10 L HN 0.319 nan 8.230 nan 0.000 0.433 11 L N -0.832 120.296 121.223 -0.157 0.000 2.046 11 L HA -0.252 4.089 4.340 0.001 0.000 0.208 11 L C 2.591 179.423 176.870 -0.064 0.000 1.077 11 L CA 1.408 56.181 54.840 -0.110 0.000 0.747 11 L CB -0.556 41.444 42.059 -0.099 0.000 0.896 11 L HN 0.231 nan 8.230 nan 0.000 0.432 12 K N -0.141 120.218 120.400 -0.068 0.000 2.057 12 K HA -0.173 4.147 4.320 0.001 0.000 0.207 12 K C 1.983 178.575 176.600 -0.014 0.000 1.049 12 K CA 1.401 57.665 56.287 -0.038 0.000 0.931 12 K CB -0.068 32.404 32.500 -0.046 0.000 0.714 12 K HN 0.426 nan 8.250 nan 0.000 0.440 13 E N 0.666 120.854 120.200 -0.020 0.000 2.107 13 E HA -0.112 4.238 4.350 0.001 0.000 0.191 13 E C 2.070 178.716 176.600 0.077 0.000 0.982 13 E CA 0.720 57.129 56.400 0.016 0.000 0.809 13 E CB 0.016 29.710 29.700 -0.011 0.000 0.756 13 E HN 0.248 nan 8.360 nan 0.000 0.459 14 L N 0.566 121.814 121.223 0.041 0.000 2.240 14 L HA 0.005 4.345 4.340 0.001 0.000 0.211 14 L C 2.519 179.474 176.870 0.142 0.000 1.106 14 L CA 0.557 55.453 54.840 0.094 0.000 0.793 14 L CB -0.553 41.511 42.059 0.007 0.000 0.927 14 L HN 0.211 nan 8.230 nan 0.000 0.446 15 G N 1.512 110.353 108.800 0.068 0.000 2.547 15 G HA2 -0.246 3.714 3.960 0.001 0.000 0.221 15 G HA3 -0.246 3.714 3.960 0.001 0.000 0.221 15 G C -0.900 174.033 174.900 0.055 0.000 1.140 15 G CA 0.812 45.943 45.100 0.052 0.000 0.760 15 G HN 0.337 nan 8.290 nan 0.000 0.583 16 P HA 0.046 nan 4.420 nan 0.000 0.237 16 P C 1.072 178.215 177.300 -0.262 0.000 1.178 16 P CA 0.731 63.767 63.100 -0.107 0.000 0.766 16 P CB 0.093 31.682 31.700 -0.184 0.000 0.876 17 H N -1.569 117.479 119.070 -0.035 0.000 2.575 17 H HA 0.191 4.747 4.556 0.000 0.000 0.267 17 H C 1.027 176.402 175.328 0.078 0.000 0.966 17 H CA 0.722 56.745 56.048 -0.043 0.000 1.165 17 H CB 0.786 30.537 29.762 -0.019 0.000 1.433 17 H HN 0.069 nan 8.280 nan 0.000 0.544 18 V N -0.988 119.039 119.914 0.188 0.000 3.070 18 V HA 0.103 4.223 4.120 0.001 0.000 0.355 18 V C 0.694 176.861 176.094 0.122 0.000 1.400 18 V CA -0.108 62.287 62.300 0.159 0.000 1.170 18 V CB 0.656 32.556 31.823 0.128 0.000 1.169 18 V HN 0.127 nan 8.190 nan 0.000 0.554 19 D N 0.876 121.362 120.400 0.143 0.000 2.354 19 D HA 0.097 4.737 4.640 0.001 0.000 0.209 19 D C 0.970 177.295 176.300 0.041 0.000 1.015 19 D CA 1.306 55.361 54.000 0.091 0.000 0.867 19 D CB 0.553 41.408 40.800 0.093 0.000 0.933 19 D HN 0.698 nan 8.370 nan 0.000 0.520 20 T N -4.271 110.295 114.554 0.020 0.000 2.883 20 T HA 0.454 4.804 4.350 0.001 0.000 0.296 20 T C -2.453 172.229 174.700 -0.031 0.000 1.117 20 T CA -1.644 60.414 62.100 -0.070 0.000 1.006 20 T CB 2.386 71.103 68.868 -0.253 0.000 1.191 20 T HN -0.424 nan 8.240 nan 0.000 0.508 21 P HA 0.026 nan 4.420 nan 0.000 0.216 21 P C 1.677 178.981 177.300 0.006 0.000 1.153 21 P CA 1.609 64.708 63.100 -0.002 0.000 0.848 21 P CB -0.243 31.452 31.700 -0.009 0.000 0.787 22 A N -0.645 122.151 122.820 -0.039 0.000 1.902 22 A HA -0.240 4.080 4.320 0.001 0.000 0.217 22 A C 2.058 179.702 177.584 0.100 0.000 1.181 22 A CA 1.657 53.692 52.037 -0.003 0.000 0.623 22 A CB -1.715 17.253 19.000 -0.053 0.000 0.818 22 A HN 0.198 nan 8.150 nan 0.000 0.443 23 H N -0.311 118.776 119.070 0.029 0.000 2.389 23 H HA 0.030 4.587 4.556 0.000 0.000 0.299 23 H C 2.022 177.394 175.328 0.073 0.000 1.081 23 H CA 1.182 57.256 56.048 0.043 0.000 1.345 23 H CB -0.434 29.342 29.762 0.023 0.000 1.393 23 H HN 0.495 nan 8.280 nan 0.000 0.520 24 I N -0.276 120.405 120.570 0.185 0.000 2.226 24 I HA -0.235 3.935 4.170 0.001 0.000 0.245 24 I C 2.319 178.509 176.117 0.123 0.000 1.100 24 I CA 0.785 62.169 61.300 0.140 0.000 1.374 24 I CB -0.173 37.885 38.000 0.096 0.000 1.057 24 I HN 0.033 nan 8.210 nan 0.000 0.413 25 V N 0.565 120.543 119.914 0.106 0.000 2.343 25 V HA -0.277 3.843 4.120 0.001 0.000 0.247 25 V C 2.347 178.502 176.094 0.102 0.000 1.051 25 V CA 1.884 64.240 62.300 0.094 0.000 1.036 25 V CB -0.580 31.286 31.823 0.072 0.000 0.654 25 V HN 0.426 nan 8.190 nan 0.000 0.451 26 E N -0.334 119.937 120.200 0.118 0.000 2.110 26 E HA -0.199 4.151 4.350 0.001 0.000 0.193 26 E C 2.297 178.964 176.600 0.110 0.000 0.988 26 E CA 1.805 58.270 56.400 0.109 0.000 0.804 26 E CB -0.232 29.547 29.700 0.132 0.000 0.745 26 E HN 0.579 nan 8.360 nan 0.000 0.458 27 T N -0.113 114.524 114.554 0.140 0.000 2.708 27 T HA -0.127 4.223 4.350 0.001 0.000 0.266 27 T C 1.848 176.590 174.700 0.071 0.000 1.037 27 T CA 1.274 63.465 62.100 0.152 0.000 1.146 27 T CB -0.498 68.487 68.868 0.195 0.000 0.865 27 T HN 0.367 nan 8.240 nan 0.000 0.435 28 G N 1.106 109.940 108.800 0.057 0.000 2.408 28 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 28 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 28 G C 1.516 176.405 174.900 -0.017 0.000 1.150 28 G CA 0.343 45.433 45.100 -0.017 0.000 0.776 28 G HN 0.430 nan 8.290 nan 0.000 0.542 29 L N 0.783 122.040 121.223 0.056 0.000 2.042 29 L HA -0.027 4.313 4.340 0.001 0.000 0.210 29 L C 3.157 179.988 176.870 -0.066 0.000 1.076 29 L CA 1.142 56.024 54.840 0.070 0.000 0.749 29 L CB -0.685 41.411 42.059 0.063 0.000 0.893 29 L HN 0.321 nan 8.230 nan 0.000 0.432 30 G N -0.608 108.086 108.800 -0.177 0.000 2.432 30 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 30 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 30 G C 1.760 175.986 174.900 -1.124 0.000 1.135 30 G CA 0.787 45.642 45.100 -0.409 0.000 0.767 30 G HN 0.473 nan 8.290 nan 0.000 0.550 31 A N 0.083 122.096 122.820 -1.345 0.000 1.898 31 A HA 0.070 4.390 4.320 0.001 0.000 0.216 31 A C 2.212 179.391 177.584 -0.676 0.000 1.181 31 A CA 1.358 52.601 52.037 -1.323 0.000 0.620 31 A CB -0.561 17.716 19.000 -1.206 0.000 0.819 31 A HN 0.359 nan 8.150 nan 0.000 0.442 32 Y N -0.817 119.227 120.300 -0.427 0.000 2.242 32 Y HA -0.168 4.382 4.550 0.001 0.000 0.291 32 Y C 2.383 178.040 175.900 -0.405 0.000 1.137 32 Y CA 1.503 59.290 58.100 -0.521 0.000 1.181 32 Y CB -0.922 37.292 38.460 -0.411 0.000 0.989 32 Y HN 0.670 nan 8.280 nan 0.000 0.527 33 H N -0.322 118.665 119.070 -0.138 0.000 2.352 33 H HA -0.165 4.391 4.556 0.000 0.000 0.299 33 H C 2.194 177.469 175.328 -0.088 0.000 1.097 33 H CA 1.739 57.754 56.048 -0.054 0.000 1.311 33 H CB -0.099 29.629 29.762 -0.057 0.000 1.377 33 H HN 0.243 nan 8.280 nan 0.000 0.504 34 A N 0.335 123.069 122.820 -0.143 0.000 1.898 34 A HA -0.078 4.242 4.320 0.001 0.000 0.216 34 A C 2.372 179.869 177.584 -0.144 0.000 1.181 34 A CA 1.384 53.346 52.037 -0.125 0.000 0.620 34 A CB -0.841 18.109 19.000 -0.083 0.000 0.819 34 A HN 0.475 nan 8.150 nan 0.000 0.442 35 L N -1.323 119.803 121.223 -0.161 0.000 2.017 35 L HA -0.070 4.271 4.340 0.001 0.000 0.208 35 L C 2.035 178.861 176.870 -0.073 0.000 1.073 35 L CA 2.022 56.784 54.840 -0.130 0.000 0.745 35 L CB -0.665 41.273 42.059 -0.202 0.000 0.894 35 L HN 0.346 nan 8.230 nan 0.000 0.432 36 F N -0.985 118.948 119.950 -0.027 0.000 2.456 36 F HA -0.016 4.511 4.527 0.001 0.000 0.298 36 F C 2.427 178.112 175.800 -0.191 0.000 1.104 36 F CA 1.015 58.963 58.000 -0.086 0.000 1.435 36 F CB -1.770 37.203 39.000 -0.046 0.000 1.078 36 F HN 0.021 nan 8.300 nan 0.000 0.546 37 T N 0.002 114.483 114.554 -0.122 0.000 2.777 37 T HA -0.117 4.233 4.350 0.001 0.000 0.266 37 T C 2.354 176.934 174.700 -0.198 0.000 1.040 37 T CA 1.425 63.404 62.100 -0.201 0.000 1.141 37 T CB -0.473 68.208 68.868 -0.312 0.000 0.868 37 T HN 0.267 nan 8.240 nan 0.000 0.444 38 A N 0.739 123.399 122.820 -0.267 0.000 1.929 38 A HA -0.038 4.282 4.320 0.001 0.000 0.216 38 A C 0.940 178.127 177.584 -0.662 0.000 1.176 38 A CA 0.967 52.716 52.037 -0.480 0.000 0.628 38 A CB -0.137 18.503 19.000 -0.601 0.000 0.816 38 A HN 0.559 nan 8.150 nan 0.000 0.444 39 H N -1.348 117.560 119.070 -0.270 0.000 2.488 39 H HA 0.214 4.770 4.556 0.001 0.000 0.237 39 H C -2.234 172.889 175.328 -0.341 0.000 1.395 39 H CA -1.614 54.136 56.048 -0.497 0.000 1.491 39 H CB 0.708 29.712 29.762 -1.265 0.000 1.567 39 H HN 0.309 nan 8.280 nan 0.000 0.508 40 P HA -0.113 nan 4.420 nan 0.000 0.222 40 P C 1.613 178.870 177.300 -0.072 0.000 1.147 40 P CA 1.015 64.083 63.100 -0.053 0.000 0.790 40 P CB 0.191 31.853 31.700 -0.063 0.000 0.780 41 Q N -0.922 118.844 119.800 -0.058 0.000 2.437 41 Q HA -0.165 4.175 4.340 0.001 0.000 0.210 41 Q C 1.753 177.749 176.000 -0.007 0.000 0.972 41 Q CA 1.062 56.853 55.803 -0.018 0.000 0.903 41 Q CB -1.682 27.076 28.738 0.033 0.000 0.967 41 Q HN 0.278 nan 8.270 nan 0.000 0.486 42 Y N -0.206 120.034 120.300 -0.101 0.000 2.516 42 Y HA 0.125 4.675 4.550 0.001 0.000 0.291 42 Y C 1.977 177.858 175.900 -0.031 0.000 1.131 42 Y CA -0.410 57.599 58.100 -0.151 0.000 1.281 42 Y CB -0.395 38.279 38.460 0.357 0.000 1.013 42 Y HN 0.358 nan 8.280 nan 0.000 0.554 43 I N -0.130 120.329 120.570 -0.185 0.000 2.208 43 I HA -0.319 3.851 4.170 0.001 0.000 0.245 43 I C 2.337 178.427 176.117 -0.045 0.000 1.097 43 I CA 1.899 62.883 61.300 -0.525 0.000 1.363 43 I CB -0.467 37.141 38.000 -0.653 0.000 1.051 43 I HN 0.154 nan 8.210 nan 0.000 0.413 44 S N -0.546 115.146 115.700 -0.013 0.000 2.555 44 S HA -0.147 4.323 4.470 0.001 0.000 0.230 44 S C 1.705 176.422 174.600 0.195 0.000 0.978 44 S CA 0.627 58.877 58.200 0.084 0.000 0.934 44 S CB -0.571 62.664 63.200 0.058 0.000 0.766 44 S HN 0.449 nan 8.310 nan 0.000 0.533 45 H N 0.419 119.570 119.070 0.134 0.000 2.524 45 H HA 0.314 4.870 4.556 0.001 0.000 0.282 45 H C -0.408 174.829 175.328 -0.153 0.000 1.016 45 H CA -0.449 55.583 56.048 -0.027 0.000 1.270 45 H CB -0.363 29.309 29.762 -0.150 0.000 1.394 45 H HN 0.474 nan 8.280 nan 0.000 0.568 46 F N 0.833 120.844 119.950 0.102 0.000 2.404 46 F HA 0.138 4.666 4.527 0.001 0.000 0.354 46 F C 1.740 177.599 175.800 0.098 0.000 1.122 46 F CA -0.473 57.521 58.000 -0.010 0.000 1.080 46 F CB 1.459 40.313 39.000 -0.244 0.000 1.131 46 F HN -0.046 nan 8.300 nan 0.000 0.471 47 S N 3.286 119.154 115.700 0.280 0.000 2.370 47 S HA -0.193 4.277 4.470 0.001 0.000 0.226 47 S C 1.664 176.425 174.600 0.268 0.000 1.033 47 S CA 1.020 59.362 58.200 0.236 0.000 1.011 47 S CB -0.298 63.010 63.200 0.179 0.000 0.852 47 S HN 0.716 nan 8.310 nan 0.000 0.457 48 R N 0.671 121.403 120.500 0.386 0.000 2.313 48 R HA 0.321 4.662 4.340 0.001 0.000 0.199 48 R C 1.042 177.483 176.300 0.235 0.000 0.958 48 R CA 0.347 56.604 56.100 0.261 0.000 1.047 48 R CB -0.295 30.102 30.300 0.162 0.000 0.955 48 R HN 0.477 nan 8.270 nan 0.000 0.481 49 L N -0.215 121.161 121.223 0.254 0.000 2.766 49 L HA 0.184 4.524 4.340 0.001 0.000 0.242 49 L C 0.317 177.337 176.870 0.249 0.000 1.136 49 L CA -0.305 54.620 54.840 0.143 0.000 0.933 49 L CB 0.181 42.244 42.059 0.006 0.000 1.241 49 L HN -0.026 nan 8.230 nan 0.000 0.522 50 E N 1.203 121.527 120.200 0.206 0.000 2.529 50 E HA 0.185 4.536 4.350 0.001 0.000 0.259 50 E C 1.190 177.863 176.600 0.121 0.000 0.966 50 E CA 1.380 57.866 56.400 0.144 0.000 0.937 50 E CB 0.376 30.140 29.700 0.107 0.000 0.923 50 E HN 0.337 nan 8.360 nan 0.000 0.468 51 G N 3.855 112.681 108.800 0.043 0.000 2.213 51 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 51 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 51 G C 0.071 174.872 174.900 -0.165 0.000 0.991 51 G CA 0.206 45.266 45.100 -0.065 0.000 0.629 51 G HN 0.670 nan 8.290 nan 0.000 0.517 52 H N 1.339 120.387 119.070 -0.036 0.000 2.482 52 H HA 0.562 5.118 4.556 0.000 0.000 0.344 52 H C 0.881 176.159 175.328 -0.082 0.000 1.151 52 H CA 0.821 56.838 56.048 -0.052 0.000 1.300 52 H CB 1.540 31.265 29.762 -0.062 0.000 1.494 52 H HN 0.485 nan 8.280 nan 0.000 0.542 53 T N -1.696 112.883 114.554 0.041 0.000 2.844 53 T HA 0.173 4.523 4.350 0.001 0.000 0.274 53 T C 1.233 175.924 174.700 -0.014 0.000 0.991 53 T CA -0.775 61.316 62.100 -0.015 0.000 0.983 53 T CB 0.930 69.790 68.868 -0.014 0.000 1.310 53 T HN 0.340 nan 8.240 nan 0.000 0.596 54 I N 0.808 121.361 120.570 -0.028 0.000 2.756 54 I HA -0.013 4.158 4.170 0.001 0.000 0.262 54 I C 2.028 178.165 176.117 0.033 0.000 1.225 54 I CA 1.271 62.568 61.300 -0.004 0.000 1.472 54 I CB -0.696 37.292 38.000 -0.019 0.000 1.094 54 I HN 0.578 nan 8.210 nan 0.000 0.454 55 E N 0.420 120.638 120.200 0.030 0.000 2.208 55 E HA -0.127 4.224 4.350 0.001 0.000 0.193 55 E C 1.315 177.953 176.600 0.064 0.000 0.988 55 E CA 1.343 57.769 56.400 0.044 0.000 0.828 55 E CB -0.387 29.329 29.700 0.027 0.000 0.763 55 E HN 0.870 nan 8.360 nan 0.000 0.478 56 N N -1.136 117.615 118.700 0.085 0.000 2.118 56 N HA 0.017 4.757 4.740 0.001 0.000 0.226 56 N C 1.468 177.072 175.510 0.157 0.000 1.305 56 N CA 0.025 53.153 53.050 0.129 0.000 0.890 56 N CB 0.294 38.865 38.487 0.140 0.000 1.118 56 N HN -0.152 nan 8.380 nan 0.000 0.511 57 V N 1.032 121.002 119.914 0.093 0.000 2.490 57 V HA -0.121 4.000 4.120 0.001 0.000 0.250 57 V C 1.812 177.886 176.094 -0.033 0.000 1.061 57 V CA 1.486 63.757 62.300 -0.048 0.000 1.064 57 V CB -0.310 31.453 31.823 -0.100 0.000 0.670 57 V HN 0.360 nan 8.190 nan 0.000 0.461 58 M N -0.927 118.710 119.600 0.061 0.000 2.562 58 M HA 0.020 4.500 4.480 0.001 0.000 0.257 58 M C 1.717 178.041 176.300 0.040 0.000 1.099 58 M CA 1.110 56.458 55.300 0.080 0.000 1.099 58 M CB -0.896 31.790 32.600 0.143 0.000 1.427 58 M HN 0.391 nan 8.290 nan 0.000 0.489 59 Q N -0.066 119.754 119.800 0.033 0.000 2.319 59 Q HA 0.118 4.459 4.340 0.001 0.000 0.202 59 Q C 0.643 176.651 176.000 0.012 0.000 0.896 59 Q CA -0.155 55.667 55.803 0.031 0.000 0.942 59 Q CB 0.224 28.991 28.738 0.049 0.000 1.083 59 Q HN 0.457 nan 8.270 nan 0.000 0.510 60 S N -0.622 115.047 115.700 -0.051 0.000 2.632 60 S HA 0.184 4.655 4.470 0.001 0.000 0.267 60 S C 0.883 175.446 174.600 -0.061 0.000 1.276 60 S CA -0.662 57.477 58.200 -0.102 0.000 0.998 60 S CB 1.182 64.105 63.200 -0.462 0.000 0.953 60 S HN -0.011 nan 8.310 nan 0.000 0.547 61 E N 1.878 122.058 120.200 -0.033 0.000 2.072 61 E HA 0.020 4.370 4.350 0.001 0.000 0.190 61 E C 2.200 178.774 176.600 -0.043 0.000 0.982 61 E CA 1.437 57.824 56.400 -0.023 0.000 0.803 61 E CB -1.251 28.444 29.700 -0.008 0.000 0.755 61 E HN 0.890 nan 8.360 nan 0.000 0.453 62 G N 1.416 110.178 108.800 -0.063 0.000 2.440 62 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 62 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 62 G C 1.657 176.523 174.900 -0.056 0.000 1.154 62 G CA 0.749 45.810 45.100 -0.065 0.000 0.767 62 G HN 0.258 nan 8.290 nan 0.000 0.552 63 I N 0.870 121.408 120.570 -0.052 0.000 2.361 63 I HA -0.080 4.090 4.170 0.001 0.000 0.251 63 I C 2.564 178.671 176.117 -0.017 0.000 1.133 63 I CA 1.226 62.497 61.300 -0.048 0.000 1.413 63 I CB -0.159 37.795 38.000 -0.076 0.000 1.073 63 I HN 0.112 nan 8.210 nan 0.000 0.424 64 K N -0.873 119.525 120.400 -0.004 0.000 2.147 64 K HA -0.237 4.083 4.320 0.001 0.000 0.205 64 K C 2.233 178.851 176.600 0.031 0.000 1.049 64 K CA 1.468 57.770 56.287 0.025 0.000 0.936 64 K CB -0.513 32.001 32.500 0.022 0.000 0.722 64 K HN 0.558 nan 8.250 nan 0.000 0.446 65 H N -0.039 118.955 119.070 -0.127 0.000 2.293 65 H HA -0.153 4.403 4.556 0.000 0.000 0.300 65 H C 1.612 176.866 175.328 -0.124 0.000 1.082 65 H CA 1.783 57.716 56.048 -0.191 0.000 1.308 65 H CB 0.023 29.562 29.762 -0.372 0.000 1.375 65 H HN 0.183 nan 8.280 nan 0.000 0.495 66 Y N 0.678 120.902 120.300 -0.127 0.000 2.293 66 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 66 Y C 2.969 178.946 175.900 0.128 0.000 1.137 66 Y CA 0.868 58.900 58.100 -0.113 0.000 1.202 66 Y CB -0.775 37.557 38.460 -0.213 0.000 0.990 66 Y HN 0.345 nan 8.280 nan 0.000 0.537 67 A N 0.408 123.384 122.820 0.261 0.000 1.908 67 A HA -0.259 4.062 4.320 0.001 0.000 0.218 67 A C 2.385 180.059 177.584 0.151 0.000 1.181 67 A CA 2.014 54.223 52.037 0.288 0.000 0.627 67 A CB -0.709 18.399 19.000 0.180 0.000 0.818 67 A HN 0.446 nan 8.150 nan 0.000 0.445 68 R N -0.387 120.155 120.500 0.071 0.000 2.066 68 R HA -0.133 4.207 4.340 0.001 0.000 0.232 68 R C 2.398 178.712 176.300 0.023 0.000 1.131 68 R CA 2.290 58.413 56.100 0.039 0.000 0.955 68 R CB -0.663 29.649 30.300 0.019 0.000 0.851 68 R HN 0.644 nan 8.270 nan 0.000 0.432 69 T N -0.096 114.445 114.554 -0.022 0.000 2.788 69 T HA -0.162 4.188 4.350 0.001 0.000 0.268 69 T C 1.903 176.619 174.700 0.027 0.000 1.044 69 T CA 1.149 63.246 62.100 -0.005 0.000 1.139 69 T CB -0.378 68.465 68.868 -0.042 0.000 0.867 69 T HN 0.237 nan 8.240 nan 0.000 0.454 70 L N 2.627 123.907 121.223 0.094 0.000 2.027 70 L HA -0.019 4.321 4.340 0.001 0.000 0.206 70 L C 2.806 179.655 176.870 -0.035 0.000 1.074 70 L CA 2.607 57.466 54.840 0.032 0.000 0.745 70 L CB -1.345 40.719 42.059 0.008 0.000 0.898 70 L HN 0.570 nan 8.230 nan 0.000 0.433 71 T N -3.635 110.927 114.554 0.014 0.000 2.821 71 T HA -0.165 4.186 4.350 0.001 0.000 0.267 71 T C 1.691 176.409 174.700 0.030 0.000 1.046 71 T CA 1.428 63.554 62.100 0.044 0.000 1.139 71 T CB -0.628 68.295 68.868 0.091 0.000 0.871 71 T HN 0.512 nan 8.240 nan 0.000 0.454 72 E N 1.409 121.624 120.200 0.025 0.000 2.150 72 E HA 0.082 4.432 4.350 0.001 0.000 0.193 72 E C 2.588 179.214 176.600 0.044 0.000 0.985 72 E CA 0.821 57.244 56.400 0.039 0.000 0.814 72 E CB -0.292 29.430 29.700 0.037 0.000 0.752 72 E HN 0.702 nan 8.360 nan 0.000 0.466 73 A N 1.226 123.994 122.820 -0.088 0.000 1.898 73 A HA -0.142 4.178 4.320 0.001 0.000 0.216 73 A C 2.154 179.682 177.584 -0.094 0.000 1.181 73 A CA 0.879 52.715 52.037 -0.336 0.000 0.620 73 A CB -0.490 17.898 19.000 -1.020 0.000 0.819 73 A HN 0.112 nan 8.150 nan 0.000 0.442 74 I N -0.329 120.199 120.570 -0.069 0.000 2.163 74 I HA -0.239 3.932 4.170 0.001 0.000 0.243 74 I C 2.357 178.550 176.117 0.127 0.000 1.085 74 I CA 1.295 62.614 61.300 0.031 0.000 1.347 74 I CB -0.318 37.636 38.000 -0.075 0.000 1.044 74 I HN 0.156 nan 8.210 nan 0.000 0.408 75 V N 0.268 120.227 119.914 0.075 0.000 2.343 75 V HA -0.332 3.789 4.120 0.001 0.000 0.247 75 V C 2.515 178.706 176.094 0.161 0.000 1.051 75 V CA 2.226 64.569 62.300 0.070 0.000 1.036 75 V CB -0.954 30.903 31.823 0.057 0.000 0.654 75 V HN 0.478 nan 8.190 nan 0.000 0.451 76 H N -0.023 119.113 119.070 0.109 0.000 2.352 76 H HA -0.141 4.416 4.556 0.001 0.000 0.299 76 H C 2.183 177.618 175.328 0.178 0.000 1.097 76 H CA 2.154 58.294 56.048 0.153 0.000 1.311 76 H CB -0.247 29.660 29.762 0.243 0.000 1.377 76 H HN 0.319 nan 8.280 nan 0.000 0.504 77 M N -1.021 118.723 119.600 0.240 0.000 2.117 77 M HA -0.124 4.356 4.480 0.001 0.000 0.262 77 M C 2.232 178.667 176.300 0.225 0.000 1.065 77 M CA 1.251 56.677 55.300 0.210 0.000 1.114 77 M CB -0.184 32.610 32.600 0.324 0.000 1.361 77 M HN 0.298 nan 8.290 nan 0.000 0.408 78 L N 0.684 121.996 121.223 0.147 0.000 2.046 78 L HA -0.159 4.182 4.340 0.001 0.000 0.208 78 L C 2.082 178.886 176.870 -0.110 0.000 1.077 78 L CA 1.938 56.635 54.840 -0.238 0.000 0.747 78 L CB -0.516 41.229 42.059 -0.523 0.000 0.896 78 L HN 0.136 nan 8.230 nan 0.000 0.432 79 K N -0.650 119.744 120.400 -0.010 0.000 2.211 79 K HA -0.092 4.229 4.320 0.001 0.000 0.203 79 K C 1.361 177.976 176.600 0.025 0.000 1.050 79 K CA 1.077 57.373 56.287 0.014 0.000 0.945 79 K CB 0.013 32.559 32.500 0.077 0.000 0.732 79 K HN 0.345 nan 8.250 nan 0.000 0.451 80 E N 0.367 120.586 120.200 0.032 0.000 2.474 80 E HA -0.013 4.338 4.350 0.001 0.000 0.195 80 E C 1.425 178.039 176.600 0.023 0.000 1.039 80 E CA 0.064 56.474 56.400 0.016 0.000 0.881 80 E CB 0.199 29.879 29.700 -0.033 0.000 0.970 80 E HN 0.175 nan 8.360 nan 0.000 0.486 81 I N 1.743 122.333 120.570 0.033 0.000 2.567 81 I HA -0.209 3.961 4.170 0.001 0.000 0.257 81 I C 1.964 178.092 176.117 0.017 0.000 1.184 81 I CA 1.177 62.512 61.300 0.057 0.000 1.451 81 I CB -0.096 37.950 38.000 0.076 0.000 1.089 81 I HN -0.054 nan 8.210 nan 0.000 0.441 82 S N -0.442 115.258 115.700 0.001 0.000 2.603 82 S HA 0.039 4.509 4.470 0.001 0.000 0.220 82 S C 0.975 175.579 174.600 0.007 0.000 0.967 82 S CA -0.160 58.039 58.200 -0.002 0.000 0.920 82 S CB -0.649 62.546 63.200 -0.008 0.000 0.773 82 S HN 0.487 nan 8.310 nan 0.000 0.529 83 N N 1.703 120.411 118.700 0.013 0.000 2.621 83 N HA 0.219 4.960 4.740 0.001 0.000 0.237 83 N C -0.435 175.087 175.510 0.020 0.000 0.997 83 N CA -0.234 52.825 53.050 0.014 0.000 0.918 83 N CB 1.162 39.656 38.487 0.013 0.000 1.122 83 N HN -0.007 nan 8.380 nan 0.000 0.510 84 D N 2.364 122.778 120.400 0.024 0.000 2.104 84 D HA -0.149 4.491 4.640 0.001 0.000 0.194 84 D C 1.584 177.901 176.300 0.030 0.000 0.994 84 D CA 1.409 55.432 54.000 0.038 0.000 0.830 84 D CB -0.022 40.801 40.800 0.038 0.000 0.959 84 D HN 0.658 nan 8.370 nan 0.000 0.452 85 A N 0.654 123.485 122.820 0.017 0.000 1.898 85 A HA -0.196 4.125 4.320 0.001 0.000 0.216 85 A C 2.159 179.742 177.584 -0.002 0.000 1.181 85 A CA 1.865 53.907 52.037 0.008 0.000 0.620 85 A CB -0.491 18.512 19.000 0.005 0.000 0.819 85 A HN 0.155 nan 8.150 nan 0.000 0.442 86 E N -0.313 119.886 120.200 -0.003 0.000 2.047 86 E HA -0.119 4.232 4.350 0.001 0.000 0.191 86 E C 1.846 178.422 176.600 -0.040 0.000 0.987 86 E CA 1.445 57.834 56.400 -0.018 0.000 0.799 86 E CB -0.509 29.186 29.700 -0.009 0.000 0.752 86 E HN 0.191 nan 8.360 nan 0.000 0.449 87 V N 0.763 120.666 119.914 -0.019 0.000 2.515 87 V HA -0.221 3.900 4.120 0.001 0.000 0.250 87 V C 2.357 178.444 176.094 -0.012 0.000 1.058 87 V CA 2.284 64.576 62.300 -0.015 0.000 1.064 87 V CB -0.420 31.433 31.823 0.050 0.000 0.675 87 V HN 0.342 nan 8.190 nan 0.000 0.461 88 K N -0.108 120.292 120.400 0.001 0.000 2.063 88 K HA -0.250 4.070 4.320 0.001 0.000 0.208 88 K C 2.204 178.778 176.600 -0.044 0.000 1.048 88 K CA 1.956 58.236 56.287 -0.012 0.000 0.928 88 K CB -0.193 32.305 32.500 -0.004 0.000 0.713 88 K HN 0.471 nan 8.250 nan 0.000 0.442 89 K N 0.392 120.760 120.400 -0.054 0.000 2.057 89 K HA -0.099 4.221 4.320 0.001 0.000 0.207 89 K C 2.192 178.715 176.600 -0.128 0.000 1.049 89 K CA 1.660 57.902 56.287 -0.074 0.000 0.931 89 K CB -0.164 32.300 32.500 -0.059 0.000 0.714 89 K HN 0.190 nan 8.250 nan 0.000 0.440 90 I N 1.027 121.496 120.570 -0.169 0.000 2.252 90 I HA -0.258 3.912 4.170 0.001 0.000 0.245 90 I C 2.498 178.438 176.117 -0.295 0.000 1.102 90 I CA 1.095 62.209 61.300 -0.310 0.000 1.385 90 I CB -0.339 37.434 38.000 -0.379 0.000 1.064 90 I HN 0.145 nan 8.210 nan 0.000 0.414 91 A N 0.646 123.401 122.820 -0.109 0.000 1.969 91 A HA -0.100 4.220 4.320 0.001 0.000 0.218 91 A C 2.531 180.089 177.584 -0.043 0.000 1.169 91 A CA 1.629 53.657 52.037 -0.014 0.000 0.635 91 A CB -0.729 18.266 19.000 -0.008 0.000 0.810 91 A HN 0.421 nan 8.150 nan 0.000 0.445 92 A N -0.526 122.248 122.820 -0.077 0.000 1.902 92 A HA -0.234 4.087 4.320 0.001 0.000 0.217 92 A C 2.212 179.750 177.584 -0.077 0.000 1.181 92 A CA 1.810 53.804 52.037 -0.071 0.000 0.623 92 A CB -0.605 18.355 19.000 -0.067 0.000 0.818 92 A HN 0.681 nan 8.150 nan 0.000 0.443 93 Q N -1.625 118.087 119.800 -0.145 0.000 2.061 93 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 93 Q C 1.841 177.798 176.000 -0.073 0.000 0.984 93 Q CA 2.074 57.776 55.803 -0.167 0.000 0.846 93 Q CB -0.314 28.239 28.738 -0.309 0.000 0.902 93 Q HN 0.698 nan 8.270 nan 0.000 0.421 94 Y N -0.229 120.101 120.300 0.050 0.000 2.293 94 Y HA 0.028 4.578 4.550 0.001 0.000 0.291 94 Y C 2.409 178.395 175.900 0.143 0.000 1.137 94 Y CA 0.996 59.160 58.100 0.108 0.000 1.202 94 Y CB -0.955 37.580 38.460 0.124 0.000 0.990 94 Y HN 0.277 nan 8.280 nan 0.000 0.537 95 G N -0.078 108.810 108.800 0.146 0.000 2.418 95 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 95 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 95 G C 1.714 176.637 174.900 0.039 0.000 1.158 95 G CA 0.680 45.768 45.100 -0.020 0.000 0.771 95 G HN 0.311 nan 8.290 nan 0.000 0.545 96 K N 0.324 120.737 120.400 0.022 0.000 2.283 96 K HA -0.044 4.276 4.320 0.001 0.000 0.202 96 K C 1.552 178.150 176.600 -0.003 0.000 1.048 96 K CA 0.906 57.189 56.287 -0.007 0.000 0.948 96 K CB 0.029 32.516 32.500 -0.021 0.000 0.742 96 K HN 0.141 nan 8.250 nan 0.000 0.458 97 D N -0.069 120.342 120.400 0.019 0.000 2.378 97 D HA -0.084 4.557 4.640 0.001 0.000 0.222 97 D C 0.945 177.040 176.300 -0.341 0.000 0.980 97 D CA 1.127 55.063 54.000 -0.107 0.000 0.907 97 D CB 0.104 40.861 40.800 -0.071 0.000 0.899 97 D HN 0.392 nan 8.370 nan 0.000 0.527 98 H N -1.959 117.069 119.070 -0.071 0.000 2.885 98 H HA 0.151 4.707 4.556 0.001 0.000 0.260 98 H C 1.818 177.066 175.328 -0.133 0.000 0.985 98 H CA 0.511 56.489 56.048 -0.116 0.000 1.210 98 H CB 0.363 29.992 29.762 -0.221 0.000 1.466 98 H HN -0.083 nan 8.280 nan 0.000 0.493 99 T N -0.427 114.110 114.554 -0.029 0.000 2.759 99 T HA -0.136 4.214 4.350 0.001 0.000 0.269 99 T C 1.706 176.371 174.700 -0.058 0.000 1.042 99 T CA 1.844 63.912 62.100 -0.053 0.000 1.140 99 T CB -0.163 68.674 68.868 -0.051 0.000 0.864 99 T HN 0.211 nan 8.240 nan 0.000 0.455 100 S N 0.314 115.978 115.700 -0.059 0.000 2.557 100 S HA 0.236 4.707 4.470 0.001 0.000 0.223 100 S C 0.803 175.359 174.600 -0.074 0.000 0.969 100 S CA -0.382 57.782 58.200 -0.059 0.000 0.927 100 S CB 0.429 63.602 63.200 -0.045 0.000 0.806 100 S HN 0.246 nan 8.310 nan 0.000 0.489 101 R N 1.560 122.003 120.500 -0.095 0.000 2.541 101 R HA 0.365 4.705 4.340 0.001 0.000 0.254 101 R C 0.817 177.015 176.300 -0.171 0.000 1.130 101 R CA -0.443 55.580 56.100 -0.129 0.000 1.152 101 R CB 0.194 30.398 30.300 -0.159 0.000 1.222 101 R HN 0.072 nan 8.270 nan 0.000 0.579 102 K N 0.259 120.510 120.400 -0.249 0.000 2.525 102 K HA 0.043 4.364 4.320 0.001 0.000 0.192 102 K C 0.686 176.927 176.600 -0.598 0.000 1.029 102 K CA 0.125 56.185 56.287 -0.379 0.000 1.029 102 K CB 0.174 32.435 32.500 -0.397 0.000 0.814 102 K HN 0.102 nan 8.250 nan 0.000 0.503 103 V N 2.227 121.881 119.914 -0.434 0.000 2.649 103 V HA 0.071 4.191 4.120 0.001 0.000 0.292 103 V C 0.261 176.249 176.094 -0.176 0.000 1.055 103 V CA -0.360 61.746 62.300 -0.322 0.000 1.023 103 V CB 1.327 33.087 31.823 -0.106 0.000 0.992 103 V HN 0.342 nan 8.190 nan 0.000 0.480 104 T N 2.765 117.241 114.554 -0.130 0.000 2.902 104 T HA 0.310 4.661 4.350 0.001 0.000 0.280 104 T C 1.014 175.698 174.700 -0.026 0.000 0.992 104 T CA -0.079 61.979 62.100 -0.070 0.000 1.015 104 T CB 1.158 70.000 68.868 -0.044 0.000 1.044 104 T HN 0.760 nan 8.240 nan 0.000 0.520 105 K N 0.176 120.562 120.400 -0.024 0.000 2.063 105 K HA -0.169 4.151 4.320 0.001 0.000 0.208 105 K C 1.427 178.065 176.600 0.064 0.000 1.048 105 K CA 1.797 58.089 56.287 0.008 0.000 0.928 105 K CB -0.279 32.207 32.500 -0.024 0.000 0.713 105 K HN 0.611 nan 8.250 nan 0.000 0.442 106 D N 0.761 121.176 120.400 0.026 0.000 2.097 106 D HA -0.152 4.489 4.640 0.001 0.000 0.195 106 D C 1.718 178.024 176.300 0.011 0.000 0.989 106 D CA 1.268 55.281 54.000 0.022 0.000 0.827 106 D CB -0.088 40.718 40.800 0.011 0.000 0.966 106 D HN 0.373 nan 8.370 nan 0.000 0.456 107 E N -0.484 119.705 120.200 -0.019 0.000 2.106 107 E HA -0.143 4.208 4.350 0.001 0.000 0.192 107 E C 1.895 178.436 176.600 -0.100 0.000 0.984 107 E CA 0.305 56.635 56.400 -0.118 0.000 0.806 107 E CB -0.163 29.356 29.700 -0.303 0.000 0.750 107 E HN 0.226 nan 8.360 nan 0.000 0.458 108 F N 1.119 120.982 119.950 -0.146 0.000 2.075 108 F HA -0.230 4.297 4.527 0.001 0.000 0.297 108 F C 2.160 177.975 175.800 0.025 0.000 1.113 108 F CA 1.312 59.260 58.000 -0.087 0.000 1.218 108 F CB 0.019 38.936 39.000 -0.139 0.000 0.984 108 F HN -0.035 nan 8.300 nan 0.000 0.472 109 M N 0.270 119.954 119.600 0.141 0.000 2.279 109 M HA -0.133 4.347 4.480 0.001 0.000 0.264 109 M C 2.508 178.681 176.300 -0.211 0.000 1.062 109 M CA 1.584 56.881 55.300 -0.005 0.000 1.099 109 M CB -1.759 30.880 32.600 0.065 0.000 1.394 109 M HN 0.399 nan 8.290 nan 0.000 0.426 110 S N -0.327 115.288 115.700 -0.142 0.000 2.469 110 S HA -0.048 4.423 4.470 0.001 0.000 0.238 110 S C 1.946 176.413 174.600 -0.222 0.000 0.998 110 S CA 1.149 59.270 58.200 -0.133 0.000 0.957 110 S CB -0.958 62.192 63.200 -0.083 0.000 0.764 110 S HN 0.518 nan 8.310 nan 0.000 0.514 111 G N 0.937 109.501 108.800 -0.393 0.000 2.484 111 G HA2 -0.063 3.897 3.960 0.001 0.000 0.218 111 G HA3 -0.063 3.897 3.960 0.001 0.000 0.218 111 G C 1.240 175.594 174.900 -0.911 0.000 1.130 111 G CA 0.530 45.214 45.100 -0.694 0.000 0.784 111 G HN 0.649 nan 8.290 nan 0.000 0.543 112 E N 1.020 120.492 120.200 -1.214 0.000 2.031 112 E HA -0.111 4.240 4.350 0.001 0.000 0.193 112 E C 0.088 176.380 176.600 -0.515 0.000 0.994 112 E CA 1.212 56.800 56.400 -1.353 0.000 0.800 112 E CB -0.270 28.637 29.700 -1.323 0.000 0.752 112 E HN 0.341 nan 8.360 nan 0.000 0.447 113 P HA -0.126 nan 4.420 nan 0.000 0.218 113 P C 1.528 178.790 177.300 -0.064 0.000 1.149 113 P CA 1.185 64.200 63.100 -0.143 0.000 0.817 113 P CB -0.098 31.537 31.700 -0.108 0.000 0.785 114 I N -1.404 119.108 120.570 -0.097 0.000 2.163 114 I HA -0.219 3.951 4.170 0.001 0.000 0.240 114 I C 2.410 178.650 176.117 0.204 0.000 1.081 114 I CA 1.373 62.672 61.300 -0.001 0.000 1.353 114 I CB -0.734 37.218 38.000 -0.079 0.000 1.054 114 I HN -0.196 nan 8.210 nan 0.000 0.407 115 F N 0.929 120.907 119.950 0.047 0.000 2.234 115 F HA -0.134 4.393 4.527 0.000 0.000 0.299 115 F C 2.755 178.754 175.800 0.333 0.000 1.087 115 F CA 1.082 59.225 58.000 0.237 0.000 1.340 115 F CB -1.774 37.431 39.000 0.342 0.000 1.031 115 F HN 0.045 nan 8.300 nan 0.000 0.500 116 T N -0.199 114.556 114.554 0.335 0.000 2.708 116 T HA -0.216 4.134 4.350 0.001 0.000 0.266 116 T C 2.107 176.923 174.700 0.194 0.000 1.037 116 T CA 1.603 63.847 62.100 0.239 0.000 1.146 116 T CB -0.155 68.771 68.868 0.097 0.000 0.865 116 T HN 0.179 nan 8.240 nan 0.000 0.435 117 K N -0.201 120.285 120.400 0.144 0.000 2.057 117 K HA -0.146 4.174 4.320 0.001 0.000 0.206 117 K C 2.209 178.863 176.600 0.089 0.000 1.050 117 K CA 1.133 57.476 56.287 0.093 0.000 0.935 117 K CB -0.302 32.238 32.500 0.067 0.000 0.715 117 K HN 0.391 nan 8.250 nan 0.000 0.439 118 Y N 0.401 120.706 120.300 0.008 0.000 2.114 118 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 118 Y C 1.582 177.360 175.900 -0.203 0.000 1.143 118 Y CA 1.785 59.806 58.100 -0.131 0.000 1.135 118 Y CB -0.460 37.868 38.460 -0.219 0.000 0.980 118 Y HN 0.017 nan 8.280 nan 0.000 0.499 119 F N 0.688 120.511 119.950 -0.210 0.000 2.259 119 F HA -0.158 4.370 4.527 0.001 0.000 0.298 119 F C 2.505 178.162 175.800 -0.239 0.000 1.088 119 F CA 1.609 59.416 58.000 -0.321 0.000 1.358 119 F CB -0.661 38.287 39.000 -0.088 0.000 1.040 119 F HN 0.117 nan 8.300 nan 0.000 0.505 120 Q N -0.002 119.820 119.800 0.037 0.000 2.084 120 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 120 Q C 1.901 177.852 176.000 -0.082 0.000 0.978 120 Q CA 1.423 57.223 55.803 -0.005 0.000 0.844 120 Q CB -0.292 28.460 28.738 0.022 0.000 0.898 120 Q HN 0.342 nan 8.270 nan 0.000 0.426 121 N N 0.462 119.081 118.700 -0.135 0.000 2.309 121 N HA -0.123 4.617 4.740 0.001 0.000 0.182 121 N C 1.598 176.974 175.510 -0.224 0.000 1.018 121 N CA 0.669 53.629 53.050 -0.149 0.000 0.876 121 N CB -0.074 38.342 38.487 -0.119 0.000 0.972 121 N HN 0.131 nan 8.380 nan 0.000 0.434 122 L N 0.884 121.874 121.223 -0.388 0.000 2.109 122 L HA 0.006 4.346 4.340 0.001 0.000 0.207 122 L C 0.906 177.584 176.870 -0.320 0.000 1.086 122 L CA 0.646 55.195 54.840 -0.485 0.000 0.760 122 L CB -0.336 41.251 42.059 -0.787 0.000 0.910 122 L HN -0.036 nan 8.230 nan 0.000 0.437 123 V N -3.380 116.415 119.914 -0.198 0.000 3.133 123 V HA 0.436 4.557 4.120 0.001 0.000 0.305 123 V C 1.438 177.510 176.094 -0.038 0.000 1.084 123 V CA 0.070 62.318 62.300 -0.087 0.000 1.089 123 V CB 0.540 32.332 31.823 -0.052 0.000 1.073 123 V HN 0.174 nan 8.190 nan 0.000 0.477 124 K N 0.867 121.266 120.400 -0.003 0.000 2.365 124 K HA 0.190 4.510 4.320 0.001 0.000 0.197 124 K C 0.415 177.013 176.600 -0.003 0.000 1.042 124 K CA 1.343 57.633 56.287 0.003 0.000 0.987 124 K CB -0.870 31.639 32.500 0.013 0.000 0.779 124 K HN 1.195 nan 8.250 nan 0.000 0.484 125 D N -4.937 115.460 120.400 -0.005 0.000 2.639 125 D HA 0.503 5.144 4.640 0.001 0.000 0.271 125 D C 0.747 177.047 176.300 0.001 0.000 1.254 125 D CA -0.016 53.984 54.000 -0.000 0.000 0.810 125 D CB 0.995 41.798 40.800 0.005 0.000 1.351 125 D HN -0.044 nan 8.370 nan 0.000 0.427 126 A N 0.110 122.934 122.820 0.006 0.000 1.933 126 A HA -0.197 4.123 4.320 0.001 0.000 0.218 126 A C 1.840 179.434 177.584 0.015 0.000 1.175 126 A CA 2.085 54.128 52.037 0.010 0.000 0.628 126 A CB -0.944 18.063 19.000 0.011 0.000 0.814 126 A HN 0.734 nan 8.150 nan 0.000 0.444 127 E N -0.577 119.634 120.200 0.019 0.000 2.058 127 E HA -0.152 4.199 4.350 0.001 0.000 0.194 127 E C 2.101 178.708 176.600 0.012 0.000 0.997 127 E CA 1.123 57.540 56.400 0.028 0.000 0.801 127 E CB -0.437 29.292 29.700 0.048 0.000 0.746 127 E HN 0.525 nan 8.360 nan 0.000 0.450 128 G N 1.067 109.865 108.800 -0.002 0.000 2.440 128 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 128 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 128 G C 1.502 176.403 174.900 0.001 0.000 1.154 128 G CA 0.921 46.011 45.100 -0.015 0.000 0.767 128 G HN 0.195 nan 8.290 nan 0.000 0.552 129 K N 0.554 120.959 120.400 0.009 0.000 2.057 129 K HA 0.025 4.345 4.320 0.001 0.000 0.207 129 K C 2.938 179.559 176.600 0.034 0.000 1.049 129 K CA 1.038 57.337 56.287 0.020 0.000 0.931 129 K CB -0.215 32.294 32.500 0.014 0.000 0.714 129 K HN 0.280 nan 8.250 nan 0.000 0.440 130 A N 1.465 124.303 122.820 0.031 0.000 1.930 130 A HA -0.052 4.268 4.320 0.001 0.000 0.217 130 A C 2.356 179.970 177.584 0.049 0.000 1.175 130 A CA 1.658 53.718 52.037 0.039 0.000 0.627 130 A CB -0.538 18.483 19.000 0.035 0.000 0.815 130 A HN 0.321 nan 8.150 nan 0.000 0.443 131 A N -0.563 122.279 122.820 0.037 0.000 1.930 131 A HA 0.051 4.371 4.320 0.001 0.000 0.217 131 A C 2.201 179.835 177.584 0.083 0.000 1.175 131 A CA 1.588 53.648 52.037 0.038 0.000 0.627 131 A CB -0.848 18.141 19.000 -0.018 0.000 0.815 131 A HN 0.335 nan 8.150 nan 0.000 0.443 132 V N 0.101 120.062 119.914 0.078 0.000 2.287 132 V HA -0.309 3.811 4.120 0.001 0.000 0.248 132 V C 2.566 178.769 176.094 0.181 0.000 1.053 132 V CA 2.502 64.887 62.300 0.142 0.000 1.027 132 V CB -0.675 31.221 31.823 0.122 0.000 0.646 132 V HN 0.817 nan 8.190 nan 0.000 0.447 133 E N 0.220 120.494 120.200 0.123 0.000 2.051 133 E HA -0.289 4.061 4.350 0.001 0.000 0.192 133 E C 2.328 178.996 176.600 0.113 0.000 0.991 133 E CA 1.729 58.191 56.400 0.103 0.000 0.799 133 E CB -0.183 29.557 29.700 0.067 0.000 0.748 133 E HN 0.551 nan 8.360 nan 0.000 0.449 134 K N -0.341 120.131 120.400 0.120 0.000 2.063 134 K HA -0.200 4.120 4.320 0.001 0.000 0.208 134 K C 2.071 178.787 176.600 0.194 0.000 1.048 134 K CA 1.494 57.858 56.287 0.129 0.000 0.928 134 K CB -0.345 32.216 32.500 0.101 0.000 0.713 134 K HN 0.170 nan 8.250 nan 0.000 0.442 135 F N 1.684 121.667 119.950 0.055 0.000 2.102 135 F HA -0.145 4.382 4.527 0.000 0.000 0.298 135 F C 1.644 177.530 175.800 0.143 0.000 1.105 135 F CA 1.415 59.457 58.000 0.070 0.000 1.239 135 F CB -0.340 38.664 39.000 0.007 0.000 0.991 135 F HN -0.030 nan 8.300 nan 0.000 0.474 136 L N 0.025 121.224 121.223 -0.039 0.000 2.109 136 L HA -0.159 4.182 4.340 0.001 0.000 0.207 136 L C 2.366 179.294 176.870 0.096 0.000 1.086 136 L CA 1.259 56.078 54.840 -0.036 0.000 0.760 136 L CB -0.666 41.490 42.059 0.162 0.000 0.910 136 L HN 0.062 nan 8.230 nan 0.000 0.437 137 K N -1.047 119.401 120.400 0.079 0.000 2.283 137 K HA -0.200 4.121 4.320 0.001 0.000 0.202 137 K C 1.903 178.562 176.600 0.098 0.000 1.048 137 K CA 0.970 57.301 56.287 0.073 0.000 0.948 137 K CB -0.092 32.440 32.500 0.054 0.000 0.742 137 K HN 0.314 nan 8.250 nan 0.000 0.458 138 H N 0.202 119.277 119.070 0.008 0.000 2.355 138 H HA -0.047 4.510 4.556 0.001 0.000 0.303 138 H C 1.810 177.127 175.328 -0.019 0.000 1.061 138 H CA 1.568 57.621 56.048 0.008 0.000 1.368 138 H CB 0.227 30.009 29.762 0.033 0.000 1.412 138 H HN 0.005 nan 8.280 nan 0.000 0.523 139 V N -1.920 117.944 119.914 -0.083 0.000 2.788 139 V HA -0.030 4.090 4.120 0.001 0.000 0.251 139 V C 2.093 178.137 176.094 -0.085 0.000 1.068 139 V CA 1.099 63.308 62.300 -0.151 0.000 1.090 139 V CB -1.126 30.540 31.823 -0.261 0.000 0.710 139 V HN 0.232 nan 8.190 nan 0.000 0.467 140 F N 1.807 121.698 119.950 -0.099 0.000 2.065 140 F HA -0.019 4.508 4.527 0.000 0.000 0.298 140 F C 0.231 176.067 175.800 0.060 0.000 1.112 140 F CA 2.998 61.005 58.000 0.012 0.000 1.212 140 F CB -1.628 37.342 39.000 -0.051 0.000 0.975 140 F HN 0.301 nan 8.300 nan 0.000 0.476 141 P HA -0.126 nan 4.420 nan 0.000 0.221 141 P C 1.652 178.947 177.300 -0.008 0.000 1.150 141 P CA 1.566 64.707 63.100 0.067 0.000 0.800 141 P CB -0.160 31.548 31.700 0.012 0.000 0.787 142 M N -2.006 117.558 119.600 -0.061 0.000 2.099 142 M HA -0.112 4.369 4.480 0.001 0.000 0.262 142 M C 2.225 178.485 176.300 -0.066 0.000 1.067 142 M CA 1.939 57.189 55.300 -0.082 0.000 1.124 142 M CB -0.745 31.788 32.600 -0.111 0.000 1.353 142 M HN -0.101 nan 8.290 nan 0.000 0.410 143 M N -0.225 119.344 119.600 -0.052 0.000 2.086 143 M HA -0.145 4.336 4.480 0.001 0.000 0.261 143 M C 2.431 178.570 176.300 -0.268 0.000 1.067 143 M CA 1.733 56.968 55.300 -0.110 0.000 1.116 143 M CB -0.576 32.000 32.600 -0.039 0.000 1.348 143 M HN 0.371 nan 8.290 nan 0.000 0.407 144 A N 0.317 123.030 122.820 -0.179 0.000 2.019 144 A HA 0.003 4.324 4.320 0.001 0.000 0.219 144 A C 2.322 179.807 177.584 -0.164 0.000 1.164 144 A CA 1.624 53.519 52.037 -0.237 0.000 0.644 144 A CB -0.810 18.238 19.000 0.079 0.000 0.805 144 A HN 0.511 nan 8.150 nan 0.000 0.449 145 A N -0.195 122.563 122.820 -0.103 0.000 2.024 145 A HA -0.121 4.199 4.320 0.001 0.000 0.220 145 A C 1.655 179.182 177.584 -0.096 0.000 1.164 145 A CA 1.515 53.504 52.037 -0.080 0.000 0.643 145 A CB -0.279 18.684 19.000 -0.062 0.000 0.806 145 A HN 0.445 nan 8.150 nan 0.000 0.451 146 E N -0.407 119.718 120.200 -0.126 0.000 2.502 146 E HA 0.159 4.510 4.350 0.001 0.000 0.194 146 E C 0.475 177.000 176.600 -0.125 0.000 1.062 146 E CA 0.131 56.464 56.400 -0.111 0.000 0.867 146 E CB -0.075 29.563 29.700 -0.103 0.000 0.888 146 E HN 0.680 nan 8.360 nan 0.000 0.510 147 I N 0.000 120.471 120.570 -0.164 0.000 2.984 147 I HA 0.000 4.170 4.170 0.001 0.000 0.288 147 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 147 I CB 0.000 37.844 38.000 -0.260 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494