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 1mlr_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTLL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 2.080 121.988 119.914 -0.010 0.000 2.567 1 V HA 0.478 4.597 4.120 -0.001 0.000 0.298 1 V C -0.940 175.137 176.094 -0.028 0.000 1.047 1 V CA -0.520 61.785 62.300 0.008 0.000 0.880 1 V CB 1.996 33.828 31.823 0.016 0.000 1.009 1 V HN 0.709 nan 8.190 nan 0.000 0.429 2 L N 4.087 125.275 121.223 -0.059 0.000 2.371 2 L HA 0.524 4.863 4.340 -0.001 0.000 0.272 2 L C 0.970 177.785 176.870 -0.092 0.000 1.124 2 L CA 0.738 55.425 54.840 -0.256 0.000 0.816 2 L CB 1.746 43.281 42.059 -0.875 0.000 1.129 2 L HN 0.889 nan 8.230 nan 0.000 0.448 3 S N 0.766 116.410 115.700 -0.093 0.000 2.645 3 S HA 0.159 4.629 4.470 -0.001 0.000 0.266 3 S C 0.956 175.620 174.600 0.106 0.000 1.258 3 S CA -0.275 57.938 58.200 0.022 0.000 0.990 3 S CB 0.993 64.191 63.200 -0.004 0.000 0.967 3 S HN 0.651 nan 8.310 nan 0.000 0.556 4 E N 1.589 121.890 120.200 0.169 0.000 2.118 4 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 4 E C 1.966 178.662 176.600 0.160 0.000 0.992 4 E CA 1.838 58.375 56.400 0.229 0.000 0.804 4 E CB -1.141 28.647 29.700 0.145 0.000 0.741 4 E HN 0.844 nan 8.360 nan 0.000 0.458 5 G N 0.397 109.242 108.800 0.075 0.000 2.446 5 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 5 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 5 G C 1.417 176.331 174.900 0.024 0.000 1.168 5 G CA 0.911 46.036 45.100 0.043 0.000 0.771 5 G HN 0.386 nan 8.290 nan 0.000 0.551 6 E N -0.344 119.830 120.200 -0.043 0.000 2.085 6 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 6 E C 2.219 178.752 176.600 -0.111 0.000 0.994 6 E CA 0.971 57.291 56.400 -0.133 0.000 0.801 6 E CB -0.245 29.291 29.700 -0.274 0.000 0.743 6 E HN 0.728 nan 8.360 nan 0.000 0.453 7 W N 1.208 122.522 121.300 0.023 0.000 2.363 7 W HA -0.178 4.482 4.660 -0.001 0.000 0.296 7 W C 2.616 179.162 176.519 0.045 0.000 1.212 7 W CA 0.247 57.609 57.345 0.027 0.000 1.260 7 W CB 0.048 29.520 29.460 0.020 0.000 1.131 7 W HN 0.069 nan 8.180 nan 0.000 0.530 8 Q N 0.300 120.253 119.800 0.255 0.000 2.050 8 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 8 Q C 2.229 178.338 176.000 0.180 0.000 0.980 8 Q CA 1.431 57.346 55.803 0.186 0.000 0.840 8 Q CB -1.072 27.735 28.738 0.115 0.000 0.898 8 Q HN 0.441 nan 8.270 nan 0.000 0.424 9 L N -0.170 121.131 121.223 0.130 0.000 2.127 9 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 9 L C 2.381 179.374 176.870 0.204 0.000 1.089 9 L CA 0.651 55.575 54.840 0.140 0.000 0.757 9 L CB -0.402 41.695 42.059 0.063 0.000 0.899 9 L HN 0.027 nan 8.230 nan 0.000 0.434 10 V N -0.252 119.778 119.914 0.192 0.000 2.407 10 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 10 V C 2.121 178.382 176.094 0.279 0.000 1.041 10 V CA 1.330 63.767 62.300 0.229 0.000 1.040 10 V CB -0.149 31.794 31.823 0.199 0.000 0.671 10 V HN 0.352 nan 8.190 nan 0.000 0.455 11 L N -0.715 120.676 121.223 0.280 0.000 2.492 11 L HA -0.023 4.317 4.340 -0.001 0.000 0.223 11 L C 2.358 179.372 176.870 0.241 0.000 1.132 11 L CA 0.769 55.764 54.840 0.258 0.000 0.850 11 L CB -0.563 41.619 42.059 0.206 0.000 0.966 11 L HN 0.440 nan 8.230 nan 0.000 0.454 12 H N -0.434 118.719 119.070 0.138 0.000 2.343 12 H HA -0.090 4.466 4.556 -0.001 0.000 0.303 12 H C 2.051 177.412 175.328 0.054 0.000 1.068 12 H CA 1.604 57.703 56.048 0.085 0.000 1.359 12 H CB 0.132 29.939 29.762 0.074 0.000 1.402 12 H HN 0.012 nan 8.280 nan 0.000 0.515 13 V N 0.479 120.422 119.914 0.048 0.000 2.871 13 V HA -0.121 3.999 4.120 -0.001 0.000 0.256 13 V C 1.989 177.965 176.094 -0.196 0.000 1.082 13 V CA 1.305 63.525 62.300 -0.133 0.000 1.105 13 V CB -0.568 31.311 31.823 0.094 0.000 0.713 13 V HN 0.670 nan 8.190 nan 0.000 0.473 14 W N 0.451 121.653 121.300 -0.164 0.000 2.388 14 W HA -0.154 4.506 4.660 -0.001 0.000 0.294 14 W C 2.259 178.648 176.519 -0.217 0.000 1.212 14 W CA 1.423 58.660 57.345 -0.180 0.000 1.271 14 W CB -0.203 29.209 29.460 -0.079 0.000 1.126 14 W HN 0.406 nan 8.180 nan 0.000 0.535 15 A N 0.762 123.516 122.820 -0.110 0.000 2.024 15 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 15 A C 1.953 179.354 177.584 -0.305 0.000 1.164 15 A CA 1.558 53.493 52.037 -0.170 0.000 0.643 15 A CB -0.463 18.473 19.000 -0.108 0.000 0.806 15 A HN 0.107 nan 8.150 nan 0.000 0.451 16 K N -0.400 119.739 120.400 -0.435 0.000 2.044 16 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 16 K C 1.994 178.274 176.600 -0.532 0.000 1.049 16 K CA 1.137 57.154 56.287 -0.451 0.000 0.945 16 K CB -1.212 30.894 32.500 -0.657 0.000 0.724 16 K HN 0.309 nan 8.250 nan 0.000 0.440 17 V N 2.635 122.027 119.914 -0.870 0.000 2.250 17 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 17 V C 2.123 177.678 176.094 -0.898 0.000 1.060 17 V CA 1.971 63.504 62.300 -1.279 0.000 1.030 17 V CB -0.585 30.270 31.823 -1.613 0.000 0.643 17 V HN 0.408 nan 8.190 nan 0.000 0.445 18 E N 0.043 119.803 120.200 -0.734 0.000 2.331 18 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 18 E C 2.191 178.651 176.600 -0.233 0.000 1.008 18 E CA 1.006 57.155 56.400 -0.417 0.000 0.843 18 E CB -0.296 29.231 29.700 -0.287 0.000 0.761 18 E HN 0.661 nan 8.360 nan 0.000 0.507 19 A N 1.408 124.109 122.820 -0.198 0.000 2.015 19 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 19 A C 1.155 178.713 177.584 -0.043 0.000 1.163 19 A CA 1.185 53.170 52.037 -0.088 0.000 0.646 19 A CB 0.219 19.193 19.000 -0.044 0.000 0.806 19 A HN 0.097 nan 8.150 nan 0.000 0.448 20 D N -1.214 119.174 120.400 -0.020 0.000 2.621 20 D HA 0.344 4.983 4.640 -0.001 0.000 0.274 20 D C 0.712 177.067 176.300 0.091 0.000 1.215 20 D CA -0.260 53.777 54.000 0.061 0.000 0.810 20 D CB 0.438 41.306 40.800 0.114 0.000 1.248 20 D HN -0.102 nan 8.370 nan 0.000 0.517 21 V N 1.603 121.495 119.914 -0.036 0.000 2.343 21 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 21 V C 2.547 178.641 176.094 -0.000 0.000 1.051 21 V CA 2.174 64.434 62.300 -0.067 0.000 1.036 21 V CB -0.672 31.107 31.823 -0.073 0.000 0.654 21 V HN 0.547 nan 8.190 nan 0.000 0.451 22 A N 0.566 123.386 122.820 0.001 0.000 1.898 22 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 22 A C 2.424 180.001 177.584 -0.012 0.000 1.181 22 A CA 1.821 53.853 52.037 -0.007 0.000 0.620 22 A CB -1.198 17.795 19.000 -0.012 0.000 0.819 22 A HN 0.514 nan 8.150 nan 0.000 0.442 23 G N -1.108 107.684 108.800 -0.013 0.000 2.418 23 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 23 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 23 G C 1.383 176.227 174.900 -0.092 0.000 1.158 23 G CA 1.319 46.377 45.100 -0.070 0.000 0.771 23 G HN 0.678 nan 8.290 nan 0.000 0.545 24 H N 0.222 119.234 119.070 -0.097 0.000 2.353 24 H HA 0.026 4.582 4.556 -0.001 0.000 0.300 24 H C 2.838 178.113 175.328 -0.087 0.000 1.090 24 H CA 1.381 57.367 56.048 -0.102 0.000 1.327 24 H CB -0.415 29.257 29.762 -0.149 0.000 1.383 24 H HN 0.352 nan 8.280 nan 0.000 0.508 25 G N 0.143 108.969 108.800 0.043 0.000 2.476 25 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 25 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 25 G C 1.545 176.414 174.900 -0.051 0.000 1.164 25 G CA 0.954 46.048 45.100 -0.010 0.000 0.768 25 G HN 0.396 nan 8.290 nan 0.000 0.560 26 Q N -0.072 119.691 119.800 -0.062 0.000 2.002 26 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 26 Q C 2.424 178.367 176.000 -0.095 0.000 0.988 26 Q CA 1.691 57.442 55.803 -0.087 0.000 0.843 26 Q CB -0.182 28.506 28.738 -0.083 0.000 0.908 26 Q HN 0.345 nan 8.270 nan 0.000 0.420 27 D N 0.358 120.705 120.400 -0.088 0.000 2.127 27 D HA -0.212 4.427 4.640 -0.001 0.000 0.190 27 D C 1.810 178.068 176.300 -0.069 0.000 1.000 27 D CA 1.293 55.245 54.000 -0.080 0.000 0.839 27 D CB -0.381 40.361 40.800 -0.097 0.000 0.955 27 D HN 0.232 nan 8.370 nan 0.000 0.446 28 I N 0.268 120.809 120.570 -0.047 0.000 2.118 28 I HA -0.290 3.880 4.170 -0.001 0.000 0.241 28 I C 2.491 178.511 176.117 -0.161 0.000 1.070 28 I CA 0.922 62.195 61.300 -0.045 0.000 1.327 28 I CB -0.229 37.775 38.000 0.007 0.000 1.034 28 I HN 0.034 nan 8.210 nan 0.000 0.405 29 L N 0.089 121.165 121.223 -0.245 0.000 2.056 29 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 29 L C 2.520 178.977 176.870 -0.689 0.000 1.078 29 L CA 1.401 55.895 54.840 -0.575 0.000 0.749 29 L CB -0.401 41.368 42.059 -0.482 0.000 0.901 29 L HN 0.216 nan 8.230 nan 0.000 0.433 30 I N -0.366 120.030 120.570 -0.290 0.000 2.163 30 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 30 I C 2.807 178.850 176.117 -0.123 0.000 1.085 30 I CA 1.005 62.237 61.300 -0.114 0.000 1.347 30 I CB -0.295 37.671 38.000 -0.056 0.000 1.044 30 I HN 0.261 nan 8.210 nan 0.000 0.408 31 R N 1.563 121.977 120.500 -0.144 0.000 2.105 31 R HA -0.203 4.137 4.340 -0.001 0.000 0.239 31 R C 2.061 178.280 176.300 -0.134 0.000 1.135 31 R CA 1.782 57.798 56.100 -0.141 0.000 0.967 31 R CB -1.134 29.100 30.300 -0.110 0.000 0.861 31 R HN 0.338 nan 8.270 nan 0.000 0.442 32 L N -0.320 120.794 121.223 -0.181 0.000 2.027 32 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 32 L C 1.863 178.727 176.870 -0.010 0.000 1.074 32 L CA 1.766 56.538 54.840 -0.112 0.000 0.745 32 L CB -0.641 41.277 42.059 -0.236 0.000 0.898 32 L HN 0.109 nan 8.230 nan 0.000 0.433 33 F N 0.215 120.160 119.950 -0.008 0.000 2.259 33 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 33 F C 2.342 178.098 175.800 -0.072 0.000 1.088 33 F CA 0.955 58.938 58.000 -0.029 0.000 1.358 33 F CB -0.961 38.012 39.000 -0.046 0.000 1.040 33 F HN 0.117 nan 8.300 nan 0.000 0.505 34 K N -0.364 120.078 120.400 0.071 0.000 2.076 34 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 34 K C 2.177 178.701 176.600 -0.126 0.000 1.051 34 K CA 1.378 57.649 56.287 -0.026 0.000 0.949 34 K CB -0.361 32.102 32.500 -0.061 0.000 0.726 34 K HN 0.077 nan 8.250 nan 0.000 0.443 35 S N 0.091 115.669 115.700 -0.203 0.000 2.387 35 S HA -0.052 4.418 4.470 -0.001 0.000 0.226 35 S C 0.539 174.670 174.600 -0.783 0.000 1.026 35 S CA 0.765 58.687 58.200 -0.463 0.000 0.972 35 S CB -0.033 62.865 63.200 -0.503 0.000 0.814 35 S HN 0.328 nan 8.310 nan 0.000 0.477 36 H N -0.234 118.714 119.070 -0.203 0.000 2.380 36 H HA 0.247 4.802 4.556 -0.001 0.000 0.231 36 H C -2.342 172.936 175.328 -0.083 0.000 1.415 36 H CA -1.675 54.208 56.048 -0.274 0.000 1.433 36 H CB 0.801 30.203 29.762 -0.601 0.000 1.544 36 H HN 0.156 nan 8.280 nan 0.000 0.503 37 P HA -0.257 nan 4.420 nan 0.000 0.217 37 P C 1.826 179.164 177.300 0.063 0.000 1.151 37 P CA 1.445 64.573 63.100 0.047 0.000 0.849 37 P CB 0.371 32.072 31.700 0.002 0.000 0.787 38 E N 0.034 120.274 120.200 0.066 0.000 2.171 38 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 38 E C 1.542 178.193 176.600 0.083 0.000 0.997 38 E CA 2.339 58.800 56.400 0.101 0.000 0.810 38 E CB -1.836 27.965 29.700 0.168 0.000 0.738 38 E HN 0.356 nan 8.360 nan 0.000 0.467 39 T N -0.225 114.324 114.554 -0.008 0.000 2.881 39 T HA -0.123 4.227 4.350 -0.001 0.000 0.270 39 T C 1.960 176.847 174.700 0.312 0.000 1.068 39 T CA 1.036 63.146 62.100 0.016 0.000 1.131 39 T CB -0.380 68.511 68.868 0.039 0.000 0.871 39 T HN 0.139 nan 8.240 nan 0.000 0.479 40 L N 1.483 122.809 121.223 0.172 0.000 2.265 40 L HA 0.088 4.427 4.340 -0.001 0.000 0.215 40 L C 2.273 179.190 176.870 0.079 0.000 1.117 40 L CA 1.508 56.288 54.840 -0.100 0.000 0.782 40 L CB -0.799 41.023 42.059 -0.396 0.000 0.914 40 L HN 0.311 nan 8.230 nan 0.000 0.441 41 E N -0.842 119.419 120.200 0.103 0.000 2.268 41 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 41 E C 1.688 178.337 176.600 0.082 0.000 0.995 41 E CA 0.563 57.015 56.400 0.087 0.000 0.836 41 E CB 0.042 29.803 29.700 0.102 0.000 0.763 41 E HN 0.385 nan 8.360 nan 0.000 0.491 42 K N 0.099 120.563 120.400 0.107 0.000 2.365 42 K HA -0.022 4.298 4.320 -0.001 0.000 0.199 42 K C -0.082 176.321 176.600 -0.329 0.000 1.045 42 K CA 0.482 56.718 56.287 -0.085 0.000 0.962 42 K CB 0.075 32.510 32.500 -0.108 0.000 0.759 42 K HN 0.084 nan 8.250 nan 0.000 0.469 43 F N 1.704 121.584 119.950 -0.117 0.000 2.335 43 F HA 0.118 4.644 4.527 -0.001 0.000 0.365 43 F C 0.979 176.597 175.800 -0.303 0.000 1.122 43 F CA -0.604 57.213 58.000 -0.306 0.000 1.151 43 F CB 0.931 39.681 39.000 -0.416 0.000 1.282 43 F HN -0.150 nan 8.300 nan 0.000 0.513 44 D N 1.186 121.493 120.400 -0.155 0.000 2.371 44 D HA -0.103 4.537 4.640 -0.001 0.000 0.221 44 D C 2.184 178.415 176.300 -0.114 0.000 0.986 44 D CA 0.759 54.699 54.000 -0.101 0.000 0.899 44 D CB 0.044 40.790 40.800 -0.089 0.000 0.902 44 D HN 0.490 nan 8.370 nan 0.000 0.530 45 R N -0.692 119.649 120.500 -0.264 0.000 2.265 45 R HA 0.021 4.361 4.340 -0.001 0.000 0.194 45 R C 0.869 177.089 176.300 -0.134 0.000 0.931 45 R CA 0.474 56.418 56.100 -0.259 0.000 1.032 45 R CB 0.173 30.229 30.300 -0.407 0.000 0.980 45 R HN -0.023 nan 8.270 nan 0.000 0.497 46 F N 0.125 120.167 119.950 0.153 0.000 2.592 46 F HA 0.347 4.873 4.527 -0.001 0.000 0.280 46 F C 1.740 177.487 175.800 -0.090 0.000 1.083 46 F CA -0.550 57.454 58.000 0.006 0.000 1.365 46 F CB -0.687 38.182 39.000 -0.218 0.000 1.100 46 F HN -0.177 nan 8.300 nan 0.000 0.633 47 K N 0.580 121.033 120.400 0.088 0.000 2.393 47 K HA -0.350 3.970 4.320 -0.001 0.000 0.213 47 K C 2.062 178.664 176.600 0.002 0.000 0.942 47 K CA 2.647 58.962 56.287 0.046 0.000 0.932 47 K CB -0.646 31.910 32.500 0.094 0.000 1.087 47 K HN 0.480 nan 8.250 nan 0.000 0.504 48 H N 0.221 119.290 119.070 -0.001 0.000 2.518 48 H HA -0.030 4.526 4.556 -0.001 0.000 0.289 48 H C 0.457 175.782 175.328 -0.005 0.000 1.051 48 H CA 0.577 56.624 56.048 -0.001 0.000 1.280 48 H CB -1.001 28.767 29.762 0.009 0.000 1.380 48 H HN 0.189 nan 8.280 nan 0.000 0.566 49 L N 2.014 122.844 121.223 -0.656 0.000 2.584 49 L HA -0.033 4.306 4.340 -0.001 0.000 0.272 49 L C 1.233 177.985 176.870 -0.197 0.000 1.195 49 L CA 0.345 54.939 54.840 -0.409 0.000 0.920 49 L CB 0.518 42.366 42.059 -0.351 0.000 1.173 49 L HN 0.185 nan 8.230 nan 0.000 0.489 50 K N 1.089 121.416 120.400 -0.122 0.000 2.323 50 K HA 0.072 4.391 4.320 -0.001 0.000 0.197 50 K C 0.665 177.231 176.600 -0.057 0.000 1.043 50 K CA 0.563 56.809 56.287 -0.069 0.000 0.997 50 K CB 0.377 32.855 32.500 -0.037 0.000 0.807 50 K HN 0.812 nan 8.250 nan 0.000 0.497 51 T N -2.808 111.710 114.554 -0.059 0.000 2.838 51 T HA 0.185 4.534 4.350 -0.001 0.000 0.292 51 T C 0.728 175.403 174.700 -0.043 0.000 1.113 51 T CA -0.922 61.152 62.100 -0.043 0.000 1.008 51 T CB 2.176 71.024 68.868 -0.033 0.000 1.259 51 T HN 0.052 nan 8.240 nan 0.000 0.520 52 E N 0.172 120.353 120.200 -0.032 0.000 2.150 52 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 52 E C 2.164 178.742 176.600 -0.036 0.000 0.985 52 E CA 1.154 57.537 56.400 -0.028 0.000 0.814 52 E CB -0.496 29.188 29.700 -0.027 0.000 0.752 52 E HN 0.731 nan 8.360 nan 0.000 0.466 53 A N 1.120 123.919 122.820 -0.035 0.000 1.902 53 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 53 A C 1.961 179.521 177.584 -0.040 0.000 1.181 53 A CA 1.629 53.646 52.037 -0.034 0.000 0.623 53 A CB -0.503 18.480 19.000 -0.027 0.000 0.818 53 A HN 0.329 nan 8.150 nan 0.000 0.443 54 E N -0.793 119.380 120.200 -0.045 0.000 2.110 54 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 54 E C 2.090 178.645 176.600 -0.075 0.000 0.988 54 E CA 1.403 57.769 56.400 -0.055 0.000 0.804 54 E CB -0.238 29.419 29.700 -0.071 0.000 0.745 54 E HN 0.664 nan 8.360 nan 0.000 0.458 55 M N 0.334 119.886 119.600 -0.079 0.000 2.086 55 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 55 M C 2.103 178.350 176.300 -0.087 0.000 1.067 55 M CA 1.486 56.731 55.300 -0.091 0.000 1.116 55 M CB -0.123 32.453 32.600 -0.040 0.000 1.348 55 M HN -0.093 nan 8.290 nan 0.000 0.407 56 K N -0.048 120.314 120.400 -0.064 0.000 2.280 56 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 56 K C 1.522 178.088 176.600 -0.057 0.000 1.047 56 K CA 1.143 57.393 56.287 -0.061 0.000 0.942 56 K CB -0.059 32.411 32.500 -0.050 0.000 0.739 56 K HN 0.296 nan 8.250 nan 0.000 0.457 57 A N 0.555 123.343 122.820 -0.052 0.000 2.348 57 A HA 0.066 4.385 4.320 -0.001 0.000 0.224 57 A C 0.618 178.180 177.584 -0.037 0.000 1.227 57 A CA -0.202 51.812 52.037 -0.038 0.000 0.885 57 A CB 0.355 19.340 19.000 -0.025 0.000 0.933 57 A HN 0.101 nan 8.150 nan 0.000 0.506 58 S N -0.087 115.573 115.700 -0.065 0.000 2.474 58 S HA 0.256 4.725 4.470 -0.001 0.000 0.276 58 S C 0.858 175.418 174.600 -0.067 0.000 1.227 58 S CA -0.241 57.920 58.200 -0.064 0.000 1.050 58 S CB 0.953 64.074 63.200 -0.131 0.000 0.939 58 S HN 0.399 nan 8.310 nan 0.000 0.490 59 E N 3.714 123.905 120.200 -0.015 0.000 2.107 59 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 59 E C 1.084 177.689 176.600 0.008 0.000 0.982 59 E CA 1.496 57.894 56.400 -0.002 0.000 0.809 59 E CB -0.031 29.683 29.700 0.024 0.000 0.756 59 E HN 0.764 nan 8.360 nan 0.000 0.459 60 D N 0.002 120.431 120.400 0.049 0.000 2.104 60 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 60 D C 1.982 178.257 176.300 -0.041 0.000 0.994 60 D CA 0.847 54.934 54.000 0.145 0.000 0.830 60 D CB -0.325 40.714 40.800 0.397 0.000 0.959 60 D HN 0.209 nan 8.370 nan 0.000 0.452 61 L N 0.538 121.460 121.223 -0.501 0.000 2.079 61 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 61 L C 2.146 178.859 176.870 -0.263 0.000 1.081 61 L CA 1.539 55.885 54.840 -0.824 0.000 0.752 61 L CB -0.075 41.514 42.059 -0.784 0.000 0.896 61 L HN -0.050 nan 8.230 nan 0.000 0.433 62 K N -0.164 120.147 120.400 -0.148 0.000 2.103 62 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 62 K C 2.049 178.642 176.600 -0.011 0.000 1.052 62 K CA 1.183 57.428 56.287 -0.070 0.000 0.945 62 K CB 0.025 32.493 32.500 -0.054 0.000 0.722 62 K HN 0.263 nan 8.250 nan 0.000 0.443 63 K N -0.582 119.839 120.400 0.036 0.000 2.057 63 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 63 K C 2.197 178.871 176.600 0.123 0.000 1.049 63 K CA 1.670 58.008 56.287 0.086 0.000 0.931 63 K CB -0.320 32.254 32.500 0.124 0.000 0.714 63 K HN 0.296 nan 8.250 nan 0.000 0.440 64 H N 0.432 119.576 119.070 0.124 0.000 2.357 64 H HA -0.035 4.520 4.556 -0.001 0.000 0.301 64 H C 2.002 177.410 175.328 0.133 0.000 1.082 64 H CA 1.797 57.962 56.048 0.196 0.000 1.342 64 H CB -0.523 29.451 29.762 0.354 0.000 1.389 64 H HN 0.241 nan 8.280 nan 0.000 0.511 65 G N -0.082 108.669 108.800 -0.082 0.000 2.469 65 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 65 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 65 G C 1.856 176.703 174.900 -0.088 0.000 1.150 65 G CA 1.293 46.328 45.100 -0.107 0.000 0.763 65 G HN 0.389 nan 8.290 nan 0.000 0.561 66 V N 0.856 120.742 119.914 -0.047 0.000 2.307 66 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 66 V C 3.165 179.249 176.094 -0.017 0.000 1.045 66 V CA 2.373 64.662 62.300 -0.018 0.000 1.024 66 V CB -0.981 30.844 31.823 0.004 0.000 0.651 66 V HN 0.403 nan 8.190 nan 0.000 0.449 67 T N 0.426 114.962 114.554 -0.029 0.000 2.665 67 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 67 T C 1.895 176.575 174.700 -0.033 0.000 1.035 67 T CA 2.141 64.236 62.100 -0.007 0.000 1.151 67 T CB -0.402 68.486 68.868 0.033 0.000 0.862 67 T HN 0.347 nan 8.240 nan 0.000 0.438 68 L N 0.318 121.452 121.223 -0.149 0.000 1.989 68 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 68 L C 2.365 179.240 176.870 0.008 0.000 1.071 68 L CA 1.484 56.277 54.840 -0.078 0.000 0.749 68 L CB -0.291 41.682 42.059 -0.143 0.000 0.890 68 L HN 0.266 nan 8.230 nan 0.000 0.431 69 L N -1.226 120.018 121.223 0.036 0.000 2.093 69 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 69 L C 2.474 179.453 176.870 0.182 0.000 1.085 69 L CA 1.522 56.454 54.840 0.154 0.000 0.755 69 L CB -0.861 41.275 42.059 0.129 0.000 0.904 69 L HN 0.329 nan 8.230 nan 0.000 0.435 70 T N 0.170 114.783 114.554 0.099 0.000 2.652 70 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 70 T C 2.036 176.775 174.700 0.064 0.000 1.039 70 T CA 1.462 63.620 62.100 0.096 0.000 1.153 70 T CB -0.276 68.628 68.868 0.059 0.000 0.863 70 T HN 0.451 nan 8.240 nan 0.000 0.428 71 A N 1.296 124.137 122.820 0.034 0.000 1.883 71 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 71 A C 2.270 179.809 177.584 -0.076 0.000 1.186 71 A CA 1.512 53.550 52.037 0.001 0.000 0.624 71 A CB -0.889 18.123 19.000 0.020 0.000 0.822 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.119 121.271 121.223 -0.117 0.000 2.046 72 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 72 L C 2.396 179.029 176.870 -0.395 0.000 1.077 72 L CA 2.361 57.016 54.840 -0.308 0.000 0.747 72 L CB -1.107 40.782 42.059 -0.284 0.000 0.896 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 G N -1.123 107.552 108.800 -0.208 0.000 2.422 73 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 73 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 73 G C 1.571 176.352 174.900 -0.199 0.000 1.146 73 G CA 0.724 45.655 45.100 -0.283 0.000 0.769 73 G HN 0.631 nan 8.290 nan 0.000 0.547 74 A N 0.246 123.013 122.820 -0.089 0.000 2.015 74 A HA 0.180 4.499 4.320 -0.001 0.000 0.219 74 A C 2.321 179.850 177.584 -0.091 0.000 1.163 74 A CA 0.890 52.889 52.037 -0.063 0.000 0.646 74 A CB -0.228 18.761 19.000 -0.018 0.000 0.806 74 A HN 0.393 nan 8.150 nan 0.000 0.448 75 I N -0.703 119.784 120.570 -0.137 0.000 2.406 75 I HA -0.147 4.023 4.170 -0.001 0.000 0.249 75 I C 2.159 178.210 176.117 -0.111 0.000 1.122 75 I CA 0.694 61.935 61.300 -0.098 0.000 1.431 75 I CB -0.089 37.805 38.000 -0.176 0.000 1.087 75 I HN 0.271 nan 8.210 nan 0.000 0.424 76 L N 0.269 121.347 121.223 -0.241 0.000 2.109 76 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 76 L C 2.252 178.961 176.870 -0.269 0.000 1.086 76 L CA 1.226 55.941 54.840 -0.209 0.000 0.760 76 L CB -0.436 41.387 42.059 -0.394 0.000 0.910 76 L HN 0.124 nan 8.230 nan 0.000 0.437 77 K N -0.289 119.973 120.400 -0.230 0.000 2.362 77 K HA -0.105 4.214 4.320 -0.001 0.000 0.200 77 K C 1.796 178.260 176.600 -0.226 0.000 1.046 77 K CA 0.489 56.665 56.287 -0.186 0.000 0.952 77 K CB 0.131 32.571 32.500 -0.100 0.000 0.753 77 K HN 0.010 nan 8.250 nan 0.000 0.466 78 K N 0.965 121.231 120.400 -0.224 0.000 2.365 78 K HA -0.012 4.308 4.320 -0.001 0.000 0.199 78 K C 0.071 176.457 176.600 -0.358 0.000 1.045 78 K CA 0.573 56.745 56.287 -0.193 0.000 0.962 78 K CB -0.014 32.438 32.500 -0.080 0.000 0.759 78 K HN 0.060 nan 8.250 nan 0.000 0.469 79 K N -0.477 119.430 120.400 -0.823 0.000 3.150 79 K HA -0.244 4.075 4.320 -0.001 0.000 0.267 79 K C 0.638 176.671 176.600 -0.945 0.000 1.028 79 K CA 0.284 55.534 56.287 -1.729 0.000 0.753 79 K CB -1.889 29.807 32.500 -1.340 0.000 1.288 79 K HN 0.450 nan 8.250 nan 0.000 0.473 80 G N -0.538 107.935 108.800 -0.545 0.000 2.258 80 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.233 80 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.233 80 G C -0.119 174.302 174.900 -0.798 0.000 1.006 80 G CA 0.308 45.153 45.100 -0.424 0.000 0.620 80 G HN 0.561 nan 8.290 nan 0.000 0.511 81 H N 1.409 120.244 119.070 -0.391 0.000 2.799 81 H HA 0.443 4.999 4.556 -0.000 0.000 0.225 81 H C 1.382 176.571 175.328 -0.233 0.000 1.904 81 H CA 0.445 56.319 56.048 -0.289 0.000 1.344 81 H CB -0.445 29.205 29.762 -0.187 0.000 1.744 81 H HN 0.758 nan 8.280 nan 0.000 0.542 82 H N -0.714 118.368 119.070 0.020 0.000 2.592 82 H HA 0.138 4.693 4.556 -0.001 0.000 0.279 82 H C 0.469 175.817 175.328 0.033 0.000 1.089 82 H CA -0.179 55.882 56.048 0.021 0.000 1.150 82 H CB 0.547 30.319 29.762 0.017 0.000 1.575 82 H HN 0.288 nan 8.280 nan 0.000 0.547 83 E N 2.550 122.866 120.200 0.193 0.000 2.086 83 E HA -0.232 4.118 4.350 -0.001 0.000 0.205 83 E C 2.444 179.119 176.600 0.125 0.000 1.027 83 E CA 2.029 58.531 56.400 0.170 0.000 0.830 83 E CB -0.397 29.354 29.700 0.086 0.000 0.751 83 E HN 0.617 nan 8.360 nan 0.000 0.456 84 A N 0.729 123.605 122.820 0.094 0.000 1.898 84 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 84 A C 2.025 179.653 177.584 0.073 0.000 1.181 84 A CA 1.670 53.749 52.037 0.070 0.000 0.620 84 A CB -0.487 18.544 19.000 0.051 0.000 0.819 84 A HN 0.152 nan 8.150 nan 0.000 0.442 85 E N -0.489 119.763 120.200 0.087 0.000 2.153 85 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 85 E C 1.691 178.333 176.600 0.070 0.000 0.988 85 E CA 0.704 57.148 56.400 0.073 0.000 0.811 85 E CB -0.281 29.463 29.700 0.073 0.000 0.746 85 E HN 0.450 nan 8.360 nan 0.000 0.466 86 L N 0.522 121.792 121.223 0.079 0.000 2.291 86 L HA -0.063 4.277 4.340 -0.001 0.000 0.214 86 L C 1.696 178.595 176.870 0.048 0.000 1.120 86 L CA 1.383 56.250 54.840 0.045 0.000 0.799 86 L CB -0.107 41.961 42.059 0.014 0.000 0.925 86 L HN -0.020 nan 8.230 nan 0.000 0.446 87 K N -0.070 120.367 120.400 0.061 0.000 1.985 87 K HA -0.126 4.193 4.320 -0.001 0.000 0.210 87 K C -0.481 176.160 176.600 0.068 0.000 1.047 87 K CA 1.828 58.151 56.287 0.059 0.000 0.932 87 K CB -1.232 31.300 32.500 0.054 0.000 0.716 87 K HN 0.285 nan 8.250 nan 0.000 0.439 88 P HA -0.154 nan 4.420 nan 0.000 0.221 88 P C 1.344 178.714 177.300 0.117 0.000 1.150 88 P CA 1.015 64.162 63.100 0.079 0.000 0.800 88 P CB 0.131 31.875 31.700 0.074 0.000 0.787 89 L N 0.266 121.558 121.223 0.114 0.000 2.044 89 L HA 0.033 4.372 4.340 -0.001 0.000 0.205 89 L C 2.578 179.563 176.870 0.192 0.000 1.075 89 L CA 1.912 56.836 54.840 0.139 0.000 0.747 89 L CB -1.465 40.621 42.059 0.044 0.000 0.903 89 L HN -0.107 nan 8.230 nan 0.000 0.435 90 A N -1.049 121.849 122.820 0.130 0.000 1.940 90 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 90 A C 2.311 180.040 177.584 0.241 0.000 1.176 90 A CA 1.965 54.133 52.037 0.217 0.000 0.631 90 A CB -0.742 18.343 19.000 0.142 0.000 0.814 90 A HN 0.658 nan 8.150 nan 0.000 0.446 91 Q N 0.270 120.150 119.800 0.133 0.000 2.079 91 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 91 Q C 2.207 178.194 176.000 -0.021 0.000 0.974 91 Q CA 2.245 58.075 55.803 0.046 0.000 0.840 91 Q CB -0.192 28.561 28.738 0.024 0.000 0.898 91 Q HN 0.780 nan 8.270 nan 0.000 0.430 92 S N -1.050 114.667 115.700 0.028 0.000 2.406 92 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 92 S C 1.409 175.791 174.600 -0.363 0.000 1.020 92 S CA 1.013 59.102 58.200 -0.184 0.000 0.965 92 S CB -0.382 62.750 63.200 -0.114 0.000 0.798 92 S HN 0.495 nan 8.310 nan 0.000 0.488 93 H N 1.756 120.805 119.070 -0.034 0.000 2.436 93 H HA 0.446 5.001 4.556 -0.001 0.000 0.294 93 H C 2.401 177.601 175.328 -0.213 0.000 1.048 93 H CA 1.013 57.108 56.048 0.079 0.000 1.353 93 H CB -0.512 29.444 29.762 0.324 0.000 1.414 93 H HN 0.565 nan 8.280 nan 0.000 0.536 94 A N -0.519 122.142 122.820 -0.265 0.000 1.970 94 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 94 A C 1.980 179.047 177.584 -0.861 0.000 1.170 94 A CA 1.777 53.254 52.037 -0.933 0.000 0.645 94 A CB -0.182 18.448 19.000 -0.617 0.000 0.816 94 A HN 0.402 nan 8.150 nan 0.000 0.447 95 T N -1.784 112.478 114.554 -0.487 0.000 2.999 95 T HA 0.122 4.471 4.350 -0.001 0.000 0.247 95 T C 1.840 176.331 174.700 -0.349 0.000 1.012 95 T CA 1.002 62.876 62.100 -0.376 0.000 1.048 95 T CB 0.257 68.983 68.868 -0.236 0.000 1.020 95 T HN 0.464 nan 8.240 nan 0.000 0.478 96 K N 0.101 120.249 120.400 -0.420 0.000 2.161 96 K HA 0.032 4.352 4.320 -0.001 0.000 0.205 96 K C 2.123 178.493 176.600 -0.384 0.000 1.035 96 K CA 0.421 56.455 56.287 -0.422 0.000 0.970 96 K CB 0.126 32.302 32.500 -0.541 0.000 0.866 96 K HN 0.213 nan 8.250 nan 0.000 0.461 97 H N 0.719 119.616 119.070 -0.288 0.000 2.403 97 H HA 0.110 4.666 4.556 -0.001 0.000 0.298 97 H C 0.071 175.241 175.328 -0.263 0.000 1.059 97 H CA 0.877 56.741 56.048 -0.305 0.000 1.363 97 H CB 0.102 29.605 29.762 -0.431 0.000 1.410 97 H HN 0.033 nan 8.280 nan 0.000 0.528 98 K N 0.256 120.508 120.400 -0.247 0.000 3.795 98 K HA -0.090 4.229 4.320 -0.001 0.000 0.287 98 K C -1.385 175.189 176.600 -0.043 0.000 1.083 98 K CA 0.122 56.228 56.287 -0.301 0.000 0.875 98 K CB -1.486 30.896 32.500 -0.197 0.000 1.413 98 K HN 0.167 nan 8.250 nan 0.000 0.447 99 I N 2.208 122.820 120.570 0.071 0.000 2.307 99 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 99 I C -1.777 174.512 176.117 0.288 0.000 1.021 99 I CA -2.800 58.626 61.300 0.209 0.000 1.224 99 I CB 0.571 38.798 38.000 0.379 0.000 1.376 99 I HN 0.066 nan 8.210 nan 0.000 0.470 100 P HA 0.138 nan 4.420 nan 0.000 0.269 100 P C 1.318 178.637 177.300 0.032 0.000 1.215 100 P CA -0.328 62.734 63.100 -0.065 0.000 0.780 100 P CB 1.329 32.806 31.700 -0.372 0.000 0.898 101 I N 1.318 121.910 120.570 0.038 0.000 2.194 101 I HA -0.253 3.917 4.170 -0.001 0.000 0.246 101 I C 2.213 178.266 176.117 -0.106 0.000 1.093 101 I CA 1.933 63.218 61.300 -0.026 0.000 1.355 101 I CB -1.298 36.658 38.000 -0.073 0.000 1.046 101 I HN 0.466 nan 8.210 nan 0.000 0.413 102 K N 0.942 121.229 120.400 -0.188 0.000 2.113 102 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 102 K C 2.101 178.388 176.600 -0.522 0.000 1.047 102 K CA 1.709 57.780 56.287 -0.360 0.000 0.928 102 K CB -0.414 31.888 32.500 -0.330 0.000 0.716 102 K HN 0.186 nan 8.250 nan 0.000 0.446 103 Y N 0.613 120.683 120.300 -0.383 0.000 2.263 103 Y HA -0.020 4.530 4.550 -0.001 0.000 0.292 103 Y C 1.942 177.816 175.900 -0.043 0.000 1.130 103 Y CA 0.688 58.669 58.100 -0.199 0.000 1.179 103 Y CB -0.572 37.958 38.460 0.117 0.000 0.998 103 Y HN 0.006 nan 8.280 nan 0.000 0.532 104 L N -0.418 120.893 121.223 0.146 0.000 2.201 104 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 104 L C 2.091 179.016 176.870 0.092 0.000 1.105 104 L CA 1.215 56.145 54.840 0.151 0.000 0.775 104 L CB -0.460 41.651 42.059 0.087 0.000 0.913 104 L HN 0.189 nan 8.230 nan 0.000 0.440 105 E N -0.247 119.932 120.200 -0.034 0.000 2.072 105 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 105 E C 2.155 178.810 176.600 0.092 0.000 0.982 105 E CA 0.902 57.294 56.400 -0.014 0.000 0.803 105 E CB -0.031 29.604 29.700 -0.108 0.000 0.755 105 E HN 0.288 nan 8.360 nan 0.000 0.453 106 F N 0.807 120.743 119.950 -0.024 0.000 2.126 106 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 106 F C 2.274 178.074 175.800 -0.001 0.000 1.096 106 F CA 0.727 58.632 58.000 -0.159 0.000 1.255 106 F CB -0.691 38.059 39.000 -0.416 0.000 0.997 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -1.161 119.560 120.570 0.252 0.000 2.676 107 I HA -0.208 3.961 4.170 -0.001 0.000 0.259 107 I C 2.176 178.396 176.117 0.171 0.000 1.194 107 I CA 0.656 62.071 61.300 0.192 0.000 1.473 107 I CB -0.180 37.939 38.000 0.199 0.000 1.096 107 I HN -0.022 nan 8.210 nan 0.000 0.443 108 S N 0.357 116.162 115.700 0.176 0.000 2.383 108 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 108 S C 1.854 176.555 174.600 0.168 0.000 1.026 108 S CA 1.528 59.824 58.200 0.161 0.000 0.981 108 S CB -0.200 63.090 63.200 0.150 0.000 0.818 108 S HN 0.554 nan 8.310 nan 0.000 0.472 109 E N 1.177 121.487 120.200 0.184 0.000 2.106 109 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 109 E C 2.051 178.767 176.600 0.194 0.000 0.984 109 E CA 0.953 57.468 56.400 0.192 0.000 0.806 109 E CB -0.213 29.618 29.700 0.219 0.000 0.750 109 E HN 0.467 nan 8.360 nan 0.000 0.458 110 A N 0.904 123.827 122.820 0.172 0.000 1.969 110 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 110 A C 2.108 179.786 177.584 0.156 0.000 1.169 110 A CA 0.924 53.044 52.037 0.138 0.000 0.635 110 A CB -0.442 18.602 19.000 0.074 0.000 0.810 110 A HN 0.315 nan 8.150 nan 0.000 0.445 111 I N -0.504 120.154 120.570 0.147 0.000 2.252 111 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 111 I C 2.203 178.397 176.117 0.129 0.000 1.102 111 I CA 1.198 62.581 61.300 0.139 0.000 1.385 111 I CB -0.191 37.898 38.000 0.148 0.000 1.064 111 I HN 0.274 nan 8.210 nan 0.000 0.414 112 I N -0.123 120.554 120.570 0.179 0.000 2.394 112 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 112 I C 2.555 178.799 176.117 0.211 0.000 1.136 112 I CA 1.302 62.742 61.300 0.234 0.000 1.425 112 I CB -0.401 37.774 38.000 0.292 0.000 1.079 112 I HN 0.311 nan 8.210 nan 0.000 0.425 113 H N 0.298 119.439 119.070 0.118 0.000 2.326 113 H HA -0.119 4.436 4.556 -0.001 0.000 0.301 113 H C 2.147 177.536 175.328 0.100 0.000 1.081 113 H CA 1.895 58.006 56.048 0.104 0.000 1.334 113 H CB 0.007 29.808 29.762 0.065 0.000 1.385 113 H HN 0.028 nan 8.280 nan 0.000 0.504 114 V N 0.858 120.843 119.914 0.118 0.000 2.358 114 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 114 V C 2.627 178.689 176.094 -0.054 0.000 1.047 114 V CA 1.700 64.024 62.300 0.039 0.000 1.035 114 V CB -0.565 31.310 31.823 0.087 0.000 0.658 114 V HN 0.435 nan 8.190 nan 0.000 0.452 115 L N -0.345 120.810 121.223 -0.113 0.000 2.042 115 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 115 L C 2.590 179.316 176.870 -0.240 0.000 1.076 115 L CA 2.341 57.010 54.840 -0.284 0.000 0.749 115 L CB -0.982 40.471 42.059 -1.011 0.000 0.893 115 L HN 0.475 nan 8.230 nan 0.000 0.432 116 H N -0.003 118.949 119.070 -0.197 0.000 2.387 116 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 116 H C 2.352 177.650 175.328 -0.051 0.000 1.099 116 H CA 1.910 58.022 56.048 0.106 0.000 1.315 116 H CB 0.198 30.060 29.762 0.167 0.000 1.380 116 H HN 0.176 nan 8.280 nan 0.000 0.513 117 S N 0.032 115.653 115.700 -0.132 0.000 2.371 117 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 117 S C 2.067 176.521 174.600 -0.243 0.000 1.029 117 S CA 0.946 59.021 58.200 -0.209 0.000 0.978 117 S CB 0.020 63.108 63.200 -0.188 0.000 0.833 117 S HN 0.445 nan 8.310 nan 0.000 0.466 118 R N 0.360 120.677 120.500 -0.304 0.000 2.100 118 R HA 0.086 4.425 4.340 -0.001 0.000 0.220 118 R C 0.319 176.246 176.300 -0.622 0.000 1.091 118 R CA 0.853 56.644 56.100 -0.516 0.000 0.986 118 R CB -0.101 29.753 30.300 -0.743 0.000 0.888 118 R HN 0.444 nan 8.270 nan 0.000 0.444 119 H N 0.383 119.403 119.070 -0.084 0.000 2.474 119 H HA 0.198 4.753 4.556 -0.001 0.000 0.250 119 H C -1.776 173.561 175.328 0.016 0.000 1.307 119 H CA -1.929 54.097 56.048 -0.037 0.000 1.058 119 H CB 0.747 30.481 29.762 -0.046 0.000 1.693 119 H HN 0.125 nan 8.280 nan 0.000 0.552 120 P HA -0.108 nan 4.420 nan 0.000 0.218 120 P C 1.741 179.086 177.300 0.074 0.000 1.148 120 P CA 1.097 64.191 63.100 -0.011 0.000 0.822 120 P CB 0.065 31.695 31.700 -0.116 0.000 0.784 121 G N -0.662 108.191 108.800 0.088 0.000 2.511 121 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 121 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 121 G C 1.368 176.357 174.900 0.147 0.000 1.133 121 G CA 0.224 45.382 45.100 0.096 0.000 0.792 121 G HN 0.229 nan 8.290 nan 0.000 0.539 122 N N -0.628 118.197 118.700 0.208 0.000 2.187 122 N HA 0.179 4.918 4.740 -0.001 0.000 0.212 122 N C -0.845 174.873 175.510 0.346 0.000 1.152 122 N CA -0.317 52.888 53.050 0.259 0.000 0.872 122 N CB 0.604 39.206 38.487 0.192 0.000 1.025 122 N HN 0.188 nan 8.380 nan 0.000 0.514 123 F N 0.780 120.793 119.950 0.105 0.000 2.577 123 F HA 0.475 5.001 4.527 -0.001 0.000 0.342 123 F C 0.823 176.687 175.800 0.107 0.000 1.479 123 F CA -1.006 57.062 58.000 0.113 0.000 1.110 123 F CB 0.111 39.194 39.000 0.139 0.000 1.306 123 F HN -0.185 nan 8.300 nan 0.000 0.554 124 G N 0.411 109.214 108.800 0.004 0.000 2.621 124 G HA2 0.392 4.352 3.960 -0.001 0.000 0.271 124 G HA3 0.392 4.352 3.960 -0.001 0.000 0.271 124 G C 1.064 175.873 174.900 -0.151 0.000 1.236 124 G CA -0.046 45.033 45.100 -0.034 0.000 0.958 124 G HN 0.526 nan 8.290 nan 0.000 0.512 125 A N -0.174 122.590 122.820 -0.093 0.000 1.884 125 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 125 A C 2.047 179.543 177.584 -0.145 0.000 1.197 125 A CA 2.530 54.498 52.037 -0.114 0.000 0.637 125 A CB -0.673 18.291 19.000 -0.059 0.000 0.827 125 A HN 0.553 nan 8.150 nan 0.000 0.450 126 D N -0.343 119.993 120.400 -0.107 0.000 2.117 126 D HA -0.022 4.617 4.640 -0.001 0.000 0.197 126 D C 2.250 178.469 176.300 -0.134 0.000 0.987 126 D CA 1.612 55.553 54.000 -0.099 0.000 0.829 126 D CB -0.509 40.254 40.800 -0.062 0.000 0.961 126 D HN 0.445 nan 8.370 nan 0.000 0.460 127 A N 0.572 123.299 122.820 -0.155 0.000 1.933 127 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 127 A C 2.127 179.498 177.584 -0.355 0.000 1.175 127 A CA 1.777 53.723 52.037 -0.151 0.000 0.628 127 A CB -0.660 18.316 19.000 -0.041 0.000 0.814 127 A HN 0.270 nan 8.150 nan 0.000 0.444 128 Q N -0.612 118.772 119.800 -0.692 0.000 2.079 128 Q HA -0.083 4.256 4.340 -0.001 0.000 0.200 128 Q C 2.006 177.854 176.000 -0.253 0.000 0.974 128 Q CA 1.541 56.884 55.803 -0.767 0.000 0.840 128 Q CB -0.517 27.780 28.738 -0.735 0.000 0.898 128 Q HN 0.552 nan 8.270 nan 0.000 0.430 129 G N 0.050 108.737 108.800 -0.188 0.000 2.432 129 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 129 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 129 G C 1.387 176.225 174.900 -0.103 0.000 1.135 129 G CA 0.748 45.782 45.100 -0.110 0.000 0.767 129 G HN 0.481 nan 8.290 nan 0.000 0.550 130 A N 0.257 123.008 122.820 -0.115 0.000 1.897 130 A HA 0.117 4.436 4.320 -0.001 0.000 0.215 130 A C 2.263 179.783 177.584 -0.107 0.000 1.181 130 A CA 2.006 53.964 52.037 -0.132 0.000 0.620 130 A CB -0.328 18.599 19.000 -0.120 0.000 0.821 130 A HN 0.356 nan 8.150 nan 0.000 0.443 131 M N 0.855 120.455 119.600 0.001 0.000 2.117 131 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 131 M C 1.698 178.033 176.300 0.057 0.000 1.065 131 M CA 2.248 57.607 55.300 0.099 0.000 1.114 131 M CB -0.957 31.856 32.600 0.355 0.000 1.361 131 M HN 0.521 nan 8.290 nan 0.000 0.408 132 N N -0.109 118.620 118.700 0.048 0.000 2.104 132 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 132 N C 1.725 177.232 175.510 -0.004 0.000 1.024 132 N CA 1.872 54.946 53.050 0.040 0.000 0.853 132 N CB -0.204 38.296 38.487 0.022 0.000 1.008 132 N HN 0.470 nan 8.380 nan 0.000 0.424 133 K N -0.530 119.834 120.400 -0.060 0.000 2.063 133 K HA -0.049 4.270 4.320 -0.001 0.000 0.208 133 K C 1.852 178.385 176.600 -0.111 0.000 1.048 133 K CA 1.290 57.518 56.287 -0.098 0.000 0.928 133 K CB -0.263 32.137 32.500 -0.167 0.000 0.713 133 K HN 0.308 nan 8.250 nan 0.000 0.442 134 A N 0.622 123.345 122.820 -0.160 0.000 1.969 134 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 134 A C 1.949 179.566 177.584 0.055 0.000 1.169 134 A CA 1.094 53.058 52.037 -0.121 0.000 0.635 134 A CB -0.361 18.550 19.000 -0.148 0.000 0.810 134 A HN 0.256 nan 8.150 nan 0.000 0.445 135 L N -1.031 120.227 121.223 0.058 0.000 2.270 135 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 135 L C 2.385 179.350 176.870 0.158 0.000 1.104 135 L CA 0.788 55.709 54.840 0.135 0.000 0.804 135 L CB -0.450 41.678 42.059 0.114 0.000 0.937 135 L HN 0.430 nan 8.230 nan 0.000 0.450 136 E N 0.297 120.544 120.200 0.077 0.000 2.072 136 E HA -0.236 4.114 4.350 -0.001 0.000 0.191 136 E C 2.074 178.702 176.600 0.046 0.000 0.985 136 E CA 0.952 57.378 56.400 0.044 0.000 0.801 136 E CB -0.093 29.614 29.700 0.013 0.000 0.750 136 E HN 0.234 nan 8.360 nan 0.000 0.452 137 L N 0.998 122.266 121.223 0.075 0.000 1.970 137 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 137 L C 2.210 179.163 176.870 0.138 0.000 1.071 137 L CA 1.696 56.604 54.840 0.113 0.000 0.751 137 L CB -0.816 41.346 42.059 0.173 0.000 0.889 137 L HN 0.085 nan 8.230 nan 0.000 0.432 138 F N 0.633 120.583 119.950 -0.000 0.000 2.087 138 F HA -0.291 4.236 4.527 0.000 0.000 0.299 138 F C 2.595 178.314 175.800 -0.136 0.000 1.100 138 F CA 2.122 60.048 58.000 -0.123 0.000 1.226 138 F CB -0.440 38.486 39.000 -0.123 0.000 0.983 138 F HN 0.074 nan 8.300 nan 0.000 0.479 139 R N 0.195 120.542 120.500 -0.256 0.000 2.096 139 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 139 R C 2.393 178.498 176.300 -0.325 0.000 1.127 139 R CA 1.650 57.512 56.100 -0.397 0.000 0.968 139 R CB -0.414 29.793 30.300 -0.154 0.000 0.861 139 R HN 0.359 nan 8.270 nan 0.000 0.440 140 K N 0.736 121.030 120.400 -0.178 0.000 2.057 140 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 140 K C 1.115 177.632 176.600 -0.138 0.000 1.050 140 K CA 1.936 58.147 56.287 -0.126 0.000 0.935 140 K CB 0.098 32.566 32.500 -0.052 0.000 0.715 140 K HN -0.028 nan 8.250 nan 0.000 0.439 141 D N 0.681 121.002 120.400 -0.133 0.000 2.149 141 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 141 D C 1.879 178.043 176.300 -0.227 0.000 0.972 141 D CA 0.690 54.631 54.000 -0.098 0.000 0.835 141 D CB 0.072 40.897 40.800 0.042 0.000 0.966 141 D HN 0.193 nan 8.370 nan 0.000 0.476 142 I N 0.981 121.283 120.570 -0.447 0.000 2.252 142 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 142 I C 2.310 178.095 176.117 -0.553 0.000 1.102 142 I CA 0.723 61.676 61.300 -0.578 0.000 1.385 142 I CB -0.731 36.714 38.000 -0.926 0.000 1.064 142 I HN -0.086 nan 8.210 nan 0.000 0.414 143 A N 0.896 123.439 122.820 -0.462 0.000 1.940 143 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 143 A C 2.536 180.065 177.584 -0.092 0.000 1.176 143 A CA 1.956 53.828 52.037 -0.276 0.000 0.631 143 A CB -0.659 18.231 19.000 -0.184 0.000 0.814 143 A HN 0.441 nan 8.150 nan 0.000 0.446 144 A N -0.671 122.096 122.820 -0.089 0.000 1.930 144 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 144 A C 2.000 179.591 177.584 0.011 0.000 1.175 144 A CA 1.946 53.967 52.037 -0.026 0.000 0.627 144 A CB -0.271 18.713 19.000 -0.028 0.000 0.815 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 K N -0.845 119.553 120.400 -0.004 0.000 2.103 145 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 145 K C 1.671 178.378 176.600 0.179 0.000 1.052 145 K CA 0.883 57.206 56.287 0.060 0.000 0.945 145 K CB -0.672 31.849 32.500 0.035 0.000 0.722 145 K HN 0.525 nan 8.250 nan 0.000 0.443 146 Y N 1.541 121.852 120.300 0.018 0.000 2.128 146 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 146 Y C 2.272 178.210 175.900 0.062 0.000 1.154 146 Y CA 1.107 59.257 58.100 0.083 0.000 1.149 146 Y CB -0.702 37.818 38.460 0.100 0.000 0.976 146 Y HN 0.108 nan 8.280 nan 0.000 0.505 147 K N 0.581 121.095 120.400 0.190 0.000 2.032 147 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 147 K C 1.775 178.415 176.600 0.067 0.000 1.048 147 K CA 2.052 58.392 56.287 0.088 0.000 0.927 147 K CB -0.141 32.388 32.500 0.048 0.000 0.712 147 K HN 0.379 nan 8.250 nan 0.000 0.441 148 E N 0.321 120.562 120.200 0.067 0.000 2.204 148 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 148 E C 1.827 178.456 176.600 0.049 0.000 0.989 148 E CA 0.843 57.271 56.400 0.048 0.000 0.824 148 E CB 0.030 29.756 29.700 0.043 0.000 0.756 148 E HN 0.344 nan 8.360 nan 0.000 0.477 149 L N -0.667 120.599 121.223 0.070 0.000 2.492 149 L HA 0.125 4.464 4.340 -0.001 0.000 0.223 149 L C 1.399 178.289 176.870 0.032 0.000 1.132 149 L CA 0.487 55.356 54.840 0.047 0.000 0.850 149 L CB 0.162 42.255 42.059 0.056 0.000 0.966 149 L HN 0.331 nan 8.230 nan 0.000 0.454 150 G N -1.103 107.726 108.800 0.050 0.000 2.163 150 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.213 150 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.213 150 G C 0.352 175.298 174.900 0.077 0.000 0.991 150 G CA 0.248 45.371 45.100 0.039 0.000 0.653 150 G HN 0.301 nan 8.290 nan 0.000 0.518 151 Y N 0.171 120.410 120.300 -0.102 0.000 2.594 151 Y HA 0.419 4.970 4.550 0.002 0.000 0.283 151 Y C 1.338 177.162 175.900 -0.127 0.000 1.140 151 Y CA 1.063 59.059 58.100 -0.173 0.000 1.261 151 Y CB 0.287 38.529 38.460 -0.363 0.000 1.358 151 Y HN 0.152 nan 8.280 nan 0.000 0.513 152 Q N 2.239 122.000 119.800 -0.066 0.000 2.355 152 Q HA -0.147 4.193 4.340 -0.001 0.000 0.359 152 Q C -0.119 175.614 176.000 -0.445 0.000 1.244 152 Q CA 1.071 56.796 55.803 -0.129 0.000 1.142 152 Q CB -1.244 27.465 28.738 -0.047 0.000 1.280 152 Q HN 0.692 nan 8.270 nan 0.000 0.300 153 G N 0.000 108.311 108.800 -0.816 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.571 45.100 -0.882 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925