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 1mym_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRVKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL 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 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 1 V N 2.029 121.937 119.914 -0.010 0.000 2.668 1 V HA 0.534 4.653 4.120 -0.002 0.000 0.304 1 V C -0.879 175.196 176.094 -0.031 0.000 1.071 1 V CA -0.607 61.699 62.300 0.010 0.000 0.894 1 V CB 2.072 33.904 31.823 0.015 0.000 1.008 1 V HN 0.739 nan 8.190 nan 0.000 0.425 2 L N 3.660 124.850 121.223 -0.055 0.000 2.395 2 L HA 0.524 4.863 4.340 -0.002 0.000 0.269 2 L C 0.962 177.774 176.870 -0.096 0.000 1.133 2 L CA 0.704 55.377 54.840 -0.279 0.000 0.812 2 L CB 1.676 43.141 42.059 -0.990 0.000 1.125 2 L HN 0.909 nan 8.230 nan 0.000 0.452 3 S N 0.606 116.238 115.700 -0.112 0.000 2.614 3 S HA 0.124 4.592 4.470 -0.002 0.000 0.265 3 S C 0.972 175.627 174.600 0.091 0.000 1.303 3 S CA -0.220 57.983 58.200 0.006 0.000 1.000 3 S CB 0.887 64.076 63.200 -0.018 0.000 0.935 3 S HN 0.643 nan 8.310 nan 0.000 0.551 4 E N 1.735 122.034 120.200 0.165 0.000 2.110 4 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 4 E C 1.966 178.663 176.600 0.161 0.000 0.988 4 E CA 1.833 58.372 56.400 0.233 0.000 0.804 4 E CB -1.118 28.673 29.700 0.152 0.000 0.745 4 E HN 0.855 nan 8.360 nan 0.000 0.458 5 G N 0.091 108.934 108.800 0.072 0.000 2.422 5 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 5 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 5 G C 1.404 176.309 174.900 0.009 0.000 1.140 5 G CA 0.767 45.889 45.100 0.038 0.000 0.775 5 G HN 0.357 nan 8.290 nan 0.000 0.545 6 E N -0.407 119.756 120.200 -0.062 0.000 2.072 6 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 6 E C 2.168 178.670 176.600 -0.163 0.000 0.985 6 E CA 0.589 56.891 56.400 -0.162 0.000 0.801 6 E CB -0.194 29.328 29.700 -0.298 0.000 0.750 6 E HN 0.695 nan 8.360 nan 0.000 0.452 7 W N 1.737 123.051 121.300 0.024 0.000 2.338 7 W HA -0.201 4.458 4.660 -0.002 0.000 0.304 7 W C 2.478 179.026 176.519 0.049 0.000 1.212 7 W CA 0.772 58.135 57.345 0.029 0.000 1.264 7 W CB -0.063 29.411 29.460 0.023 0.000 1.142 7 W HN 0.122 nan 8.180 nan 0.000 0.512 8 Q N 0.101 120.055 119.800 0.256 0.000 2.096 8 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 8 Q C 2.202 178.316 176.000 0.189 0.000 0.982 8 Q CA 1.594 57.511 55.803 0.191 0.000 0.850 8 Q CB -0.674 28.135 28.738 0.118 0.000 0.901 8 Q HN 0.423 nan 8.270 nan 0.000 0.422 9 L N -0.196 121.108 121.223 0.135 0.000 2.083 9 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 9 L C 2.369 179.363 176.870 0.207 0.000 1.083 9 L CA 0.705 55.631 54.840 0.144 0.000 0.752 9 L CB -0.399 41.695 42.059 0.059 0.000 0.899 9 L HN 0.086 nan 8.230 nan 0.000 0.433 10 V N 0.063 120.087 119.914 0.183 0.000 2.307 10 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 10 V C 2.265 178.530 176.094 0.284 0.000 1.045 10 V CA 1.629 64.063 62.300 0.223 0.000 1.024 10 V CB -0.311 31.620 31.823 0.180 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -0.724 120.670 121.223 0.286 0.000 2.291 11 L HA -0.108 4.231 4.340 -0.002 0.000 0.214 11 L C 2.459 179.476 176.870 0.244 0.000 1.120 11 L CA 1.174 56.174 54.840 0.267 0.000 0.799 11 L CB -0.671 41.517 42.059 0.216 0.000 0.925 11 L HN 0.467 nan 8.230 nan 0.000 0.446 12 H N 0.319 119.478 119.070 0.149 0.000 2.333 12 H HA -0.119 4.436 4.556 -0.002 0.000 0.302 12 H C 2.021 177.388 175.328 0.064 0.000 1.075 12 H CA 1.964 58.070 56.048 0.097 0.000 1.348 12 H CB 0.020 29.831 29.762 0.082 0.000 1.393 12 H HN 0.083 nan 8.280 nan 0.000 0.509 13 V N -0.919 118.985 119.914 -0.017 0.000 2.358 13 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 13 V C 2.479 178.431 176.094 -0.237 0.000 1.047 13 V CA 1.692 63.891 62.300 -0.169 0.000 1.035 13 V CB -1.180 30.663 31.823 0.032 0.000 0.658 13 V HN 0.555 nan 8.190 nan 0.000 0.452 14 W N 1.359 122.554 121.300 -0.175 0.000 2.350 14 W HA -0.197 4.462 4.660 -0.002 0.000 0.289 14 W C 2.490 178.884 176.519 -0.208 0.000 1.215 14 W CA 2.206 59.445 57.345 -0.176 0.000 1.236 14 W CB -0.116 29.303 29.460 -0.068 0.000 1.130 14 W HN 0.384 nan 8.180 nan 0.000 0.541 15 A N 0.632 123.383 122.820 -0.115 0.000 1.972 15 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 15 A C 1.973 179.383 177.584 -0.291 0.000 1.169 15 A CA 1.520 53.461 52.037 -0.161 0.000 0.635 15 A CB -0.499 18.447 19.000 -0.091 0.000 0.810 15 A HN 0.064 nan 8.150 nan 0.000 0.446 16 K N -0.187 119.963 120.400 -0.417 0.000 2.031 16 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 16 K C 1.980 178.268 176.600 -0.520 0.000 1.049 16 K CA 1.232 57.255 56.287 -0.439 0.000 0.939 16 K CB -1.300 30.821 32.500 -0.631 0.000 0.717 16 K HN 0.312 nan 8.250 nan 0.000 0.438 17 V N 2.283 121.677 119.914 -0.867 0.000 2.278 17 V HA -0.250 3.868 4.120 -0.002 0.000 0.251 17 V C 2.047 177.610 176.094 -0.885 0.000 1.062 17 V CA 1.901 63.436 62.300 -1.276 0.000 1.038 17 V CB -0.519 30.345 31.823 -1.598 0.000 0.646 17 V HN 0.408 nan 8.190 nan 0.000 0.447 18 E N -0.136 119.653 120.200 -0.684 0.000 2.409 18 E HA -0.074 4.275 4.350 -0.002 0.000 0.198 18 E C 2.154 178.630 176.600 -0.207 0.000 1.024 18 E CA 0.769 56.939 56.400 -0.384 0.000 0.861 18 E CB -0.221 29.329 29.700 -0.249 0.000 0.788 18 E HN 0.641 nan 8.360 nan 0.000 0.521 19 A N 1.378 124.088 122.820 -0.183 0.000 2.067 19 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 19 A C 0.958 178.527 177.584 -0.025 0.000 1.158 19 A CA 1.097 53.089 52.037 -0.074 0.000 0.661 19 A CB 0.238 19.214 19.000 -0.039 0.000 0.801 19 A HN 0.109 nan 8.150 nan 0.000 0.452 20 D N -1.529 118.868 120.400 -0.005 0.000 2.668 20 D HA 0.300 4.939 4.640 -0.002 0.000 0.247 20 D C 0.593 176.962 176.300 0.116 0.000 1.268 20 D CA -0.260 53.787 54.000 0.078 0.000 0.842 20 D CB 0.339 41.216 40.800 0.127 0.000 1.399 20 D HN -0.133 nan 8.370 nan 0.000 0.530 21 V N 1.619 121.531 119.914 -0.003 0.000 2.358 21 V HA -0.130 3.989 4.120 -0.002 0.000 0.246 21 V C 2.543 178.657 176.094 0.033 0.000 1.047 21 V CA 2.183 64.466 62.300 -0.028 0.000 1.035 21 V CB -0.578 31.224 31.823 -0.035 0.000 0.658 21 V HN 0.566 nan 8.190 nan 0.000 0.452 22 A N 0.471 123.308 122.820 0.028 0.000 1.898 22 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 22 A C 2.407 180.000 177.584 0.014 0.000 1.181 22 A CA 1.876 53.926 52.037 0.021 0.000 0.620 22 A CB -1.166 17.840 19.000 0.009 0.000 0.819 22 A HN 0.519 nan 8.150 nan 0.000 0.442 23 G N -1.186 107.619 108.800 0.007 0.000 2.418 23 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 23 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 23 G C 1.380 176.227 174.900 -0.089 0.000 1.158 23 G CA 1.280 46.346 45.100 -0.057 0.000 0.771 23 G HN 0.681 nan 8.290 nan 0.000 0.545 24 H N 0.152 119.176 119.070 -0.076 0.000 2.357 24 H HA 0.057 4.611 4.556 -0.002 0.000 0.301 24 H C 2.828 178.116 175.328 -0.066 0.000 1.082 24 H CA 1.243 57.240 56.048 -0.085 0.000 1.342 24 H CB -0.377 29.303 29.762 -0.136 0.000 1.389 24 H HN 0.349 nan 8.280 nan 0.000 0.511 25 G N 0.141 108.986 108.800 0.074 0.000 2.440 25 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 25 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 25 G C 1.543 176.438 174.900 -0.009 0.000 1.154 25 G CA 0.813 45.935 45.100 0.036 0.000 0.767 25 G HN 0.391 nan 8.290 nan 0.000 0.552 26 Q N -0.094 119.695 119.800 -0.018 0.000 2.030 26 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 26 Q C 2.367 178.330 176.000 -0.062 0.000 0.986 26 Q CA 1.627 57.408 55.803 -0.037 0.000 0.843 26 Q CB -0.113 28.604 28.738 -0.035 0.000 0.904 26 Q HN 0.323 nan 8.270 nan 0.000 0.420 27 D N 0.230 120.591 120.400 -0.066 0.000 2.123 27 D HA -0.163 4.475 4.640 -0.002 0.000 0.196 27 D C 1.768 178.031 176.300 -0.062 0.000 0.992 27 D CA 1.062 55.021 54.000 -0.068 0.000 0.833 27 D CB -0.164 40.580 40.800 -0.093 0.000 0.954 27 D HN 0.247 nan 8.370 nan 0.000 0.455 28 I N 0.217 120.757 120.570 -0.050 0.000 2.202 28 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 28 I C 2.359 178.371 176.117 -0.175 0.000 1.091 28 I CA 0.695 61.963 61.300 -0.053 0.000 1.368 28 I CB -0.058 37.942 38.000 0.001 0.000 1.058 28 I HN -0.005 nan 8.210 nan 0.000 0.410 29 L N 0.102 121.169 121.223 -0.261 0.000 2.156 29 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 29 L C 2.433 178.855 176.870 -0.746 0.000 1.095 29 L CA 1.192 55.660 54.840 -0.619 0.000 0.770 29 L CB -0.271 41.464 42.059 -0.540 0.000 0.914 29 L HN 0.256 nan 8.230 nan 0.000 0.439 30 I N -0.633 119.761 120.570 -0.293 0.000 2.286 30 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 30 I C 2.771 178.818 176.117 -0.118 0.000 1.104 30 I CA 0.599 61.831 61.300 -0.113 0.000 1.397 30 I CB -0.233 37.745 38.000 -0.037 0.000 1.072 30 I HN 0.226 nan 8.210 nan 0.000 0.417 31 R N 1.629 122.045 120.500 -0.139 0.000 2.083 31 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 31 R C 2.109 178.326 176.300 -0.139 0.000 1.137 31 R CA 1.804 57.824 56.100 -0.134 0.000 0.951 31 R CB -1.197 29.043 30.300 -0.100 0.000 0.851 31 R HN 0.278 nan 8.270 nan 0.000 0.434 32 L N -0.160 120.948 121.223 -0.191 0.000 1.989 32 L HA -0.086 4.252 4.340 -0.002 0.000 0.211 32 L C 2.010 178.872 176.870 -0.014 0.000 1.071 32 L CA 1.877 56.640 54.840 -0.128 0.000 0.749 32 L CB -0.769 41.121 42.059 -0.283 0.000 0.890 32 L HN 0.126 nan 8.230 nan 0.000 0.431 33 F N 0.111 120.038 119.950 -0.039 0.000 2.234 33 F HA -0.092 4.433 4.527 -0.002 0.000 0.299 33 F C 2.379 178.128 175.800 -0.085 0.000 1.087 33 F CA 1.053 59.020 58.000 -0.056 0.000 1.340 33 F CB -1.005 37.949 39.000 -0.076 0.000 1.031 33 F HN 0.122 nan 8.300 nan 0.000 0.500 34 K N -0.317 120.125 120.400 0.071 0.000 2.062 34 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 34 K C 2.210 178.731 176.600 -0.131 0.000 1.051 34 K CA 1.453 57.722 56.287 -0.031 0.000 0.941 34 K CB -0.319 32.146 32.500 -0.058 0.000 0.719 34 K HN 0.044 nan 8.250 nan 0.000 0.440 35 S N -0.180 115.390 115.700 -0.217 0.000 2.406 35 S HA -0.032 4.437 4.470 -0.002 0.000 0.228 35 S C 0.338 174.485 174.600 -0.755 0.000 1.020 35 S CA 0.695 58.600 58.200 -0.492 0.000 0.965 35 S CB 0.009 62.876 63.200 -0.555 0.000 0.798 35 S HN 0.319 nan 8.310 nan 0.000 0.488 36 H N -0.590 118.361 119.070 -0.199 0.000 2.538 36 H HA 0.228 4.783 4.556 -0.002 0.000 0.239 36 H C -2.516 172.756 175.328 -0.094 0.000 1.401 36 H CA -1.459 54.431 56.048 -0.264 0.000 1.499 36 H CB 0.840 30.244 29.762 -0.598 0.000 1.624 36 H HN 0.134 nan 8.280 nan 0.000 0.524 37 P HA -0.206 nan 4.420 nan 0.000 0.221 37 P C 1.781 179.108 177.300 0.045 0.000 1.145 37 P CA 1.145 64.265 63.100 0.034 0.000 0.795 37 P CB 0.404 32.101 31.700 -0.005 0.000 0.775 38 E N 0.016 120.251 120.200 0.058 0.000 2.204 38 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 38 E C 1.459 178.104 176.600 0.075 0.000 0.990 38 E CA 2.075 58.530 56.400 0.092 0.000 0.821 38 E CB -1.689 28.111 29.700 0.167 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.225 114.323 114.554 -0.009 0.000 2.915 39 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 39 T C 1.973 176.850 174.700 0.295 0.000 1.071 39 T CA 0.980 63.107 62.100 0.045 0.000 1.132 39 T CB -0.388 68.528 68.868 0.079 0.000 0.878 39 T HN 0.146 nan 8.240 nan 0.000 0.479 40 L N 1.398 122.682 121.223 0.101 0.000 2.275 40 L HA 0.099 4.438 4.340 -0.002 0.000 0.215 40 L C 2.328 179.190 176.870 -0.014 0.000 1.119 40 L CA 1.524 56.206 54.840 -0.263 0.000 0.790 40 L CB -0.706 41.031 42.059 -0.537 0.000 0.919 40 L HN 0.295 nan 8.230 nan 0.000 0.443 41 E N -0.675 119.560 120.200 0.059 0.000 2.204 41 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 41 E C 1.676 178.326 176.600 0.082 0.000 0.990 41 E CA 0.685 57.128 56.400 0.073 0.000 0.821 41 E CB 0.008 29.763 29.700 0.092 0.000 0.750 41 E HN 0.409 nan 8.360 nan 0.000 0.477 42 K N 0.094 120.554 120.400 0.100 0.000 2.365 42 K HA -0.015 4.304 4.320 -0.002 0.000 0.199 42 K C 0.065 176.523 176.600 -0.237 0.000 1.045 42 K CA 0.513 56.759 56.287 -0.067 0.000 0.962 42 K CB 0.045 32.469 32.500 -0.127 0.000 0.759 42 K HN 0.060 nan 8.250 nan 0.000 0.469 43 F N 1.187 121.112 119.950 -0.042 0.000 2.334 43 F HA 0.116 4.642 4.527 -0.002 0.000 0.367 43 F C 1.005 176.798 175.800 -0.012 0.000 1.115 43 F CA -0.699 57.257 58.000 -0.074 0.000 1.116 43 F CB 1.269 40.196 39.000 -0.122 0.000 1.230 43 F HN -0.151 nan 8.300 nan 0.000 0.484 44 D N 1.156 121.636 120.400 0.134 0.000 2.219 44 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 44 D C 1.990 178.393 176.300 0.172 0.000 0.970 44 D CA 1.142 55.217 54.000 0.124 0.000 0.851 44 D CB 0.127 40.971 40.800 0.072 0.000 0.943 44 D HN 0.428 nan 8.370 nan 0.000 0.488 45 R N -0.490 120.159 120.500 0.248 0.000 2.280 45 R HA 0.079 4.418 4.340 -0.002 0.000 0.207 45 R C 0.891 177.370 176.300 0.299 0.000 1.043 45 R CA 0.402 56.652 56.100 0.250 0.000 1.006 45 R CB 0.553 31.036 30.300 0.306 0.000 0.885 45 R HN 0.084 nan 8.270 nan 0.000 0.467 46 V N -0.611 119.469 119.914 0.276 0.000 3.432 46 V HA 0.013 4.132 4.120 -0.002 0.000 0.290 46 V C 0.899 176.961 176.094 -0.052 0.000 1.591 46 V CA 0.056 62.434 62.300 0.130 0.000 1.069 46 V CB 0.571 32.455 31.823 0.103 0.000 0.892 46 V HN 0.051 nan 8.190 nan 0.000 0.436 47 K N 0.935 121.386 120.400 0.084 0.000 2.113 47 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 47 K C 1.853 178.430 176.600 -0.039 0.000 1.047 47 K CA 2.095 58.386 56.287 0.005 0.000 0.928 47 K CB -0.233 32.318 32.500 0.085 0.000 0.716 47 K HN 0.778 nan 8.250 nan 0.000 0.446 48 H N 0.198 119.246 119.070 -0.037 0.000 2.555 48 H HA 0.075 4.630 4.556 -0.002 0.000 0.269 48 H C 0.252 175.558 175.328 -0.037 0.000 0.988 48 H CA 0.068 56.099 56.048 -0.028 0.000 1.178 48 H CB -0.706 29.049 29.762 -0.012 0.000 1.373 48 H HN 0.061 nan 8.280 nan 0.000 0.588 49 L N 1.647 122.471 121.223 -0.664 0.000 2.455 49 L HA 0.080 4.419 4.340 -0.002 0.000 0.272 49 L C 1.121 177.858 176.870 -0.221 0.000 1.174 49 L CA 0.126 54.695 54.840 -0.452 0.000 0.869 49 L CB 0.888 42.714 42.059 -0.388 0.000 1.130 49 L HN 0.106 nan 8.230 nan 0.000 0.474 50 K N 0.654 120.970 120.400 -0.141 0.000 2.313 50 K HA 0.094 4.413 4.320 -0.002 0.000 0.197 50 K C 0.577 177.139 176.600 -0.063 0.000 1.061 50 K CA 0.433 56.671 56.287 -0.081 0.000 0.980 50 K CB 0.629 33.100 32.500 -0.048 0.000 0.888 50 K HN 0.815 nan 8.250 nan 0.000 0.502 51 T N -2.555 111.963 114.554 -0.060 0.000 2.907 51 T HA 0.216 4.565 4.350 -0.002 0.000 0.290 51 T C 0.760 175.440 174.700 -0.034 0.000 1.066 51 T CA -0.892 61.184 62.100 -0.040 0.000 1.012 51 T CB 2.165 71.014 68.868 -0.030 0.000 1.184 51 T HN 0.053 nan 8.240 nan 0.000 0.522 52 E N 0.142 120.328 120.200 -0.022 0.000 2.150 52 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 52 E C 2.172 178.762 176.600 -0.017 0.000 0.985 52 E CA 1.062 57.454 56.400 -0.014 0.000 0.814 52 E CB -0.457 29.234 29.700 -0.015 0.000 0.752 52 E HN 0.745 nan 8.360 nan 0.000 0.466 53 A N 1.153 123.961 122.820 -0.020 0.000 1.902 53 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 53 A C 1.941 179.512 177.584 -0.020 0.000 1.181 53 A CA 1.620 53.645 52.037 -0.019 0.000 0.623 53 A CB -0.482 18.508 19.000 -0.017 0.000 0.818 53 A HN 0.316 nan 8.150 nan 0.000 0.443 54 E N -0.795 119.388 120.200 -0.029 0.000 2.110 54 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 54 E C 2.091 178.669 176.600 -0.038 0.000 0.988 54 E CA 1.396 57.773 56.400 -0.038 0.000 0.804 54 E CB -0.237 29.424 29.700 -0.065 0.000 0.745 54 E HN 0.662 nan 8.360 nan 0.000 0.458 55 M N 0.390 119.971 119.600 -0.032 0.000 2.117 55 M HA -0.194 4.284 4.480 -0.002 0.000 0.262 55 M C 2.101 178.402 176.300 0.002 0.000 1.065 55 M CA 1.503 56.800 55.300 -0.005 0.000 1.114 55 M CB -0.127 32.491 32.600 0.031 0.000 1.361 55 M HN -0.075 nan 8.290 nan 0.000 0.408 56 K N -0.013 120.383 120.400 -0.006 0.000 2.209 56 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 56 K C 1.816 178.410 176.600 -0.010 0.000 1.048 56 K CA 1.260 57.541 56.287 -0.010 0.000 0.940 56 K CB -0.121 32.369 32.500 -0.017 0.000 0.729 56 K HN 0.307 nan 8.250 nan 0.000 0.451 57 A N 0.739 123.554 122.820 -0.009 0.000 2.132 57 A HA 0.016 4.335 4.320 -0.002 0.000 0.213 57 A C 1.041 178.625 177.584 -0.001 0.000 1.154 57 A CA 0.034 52.068 52.037 -0.006 0.000 0.753 57 A CB 0.182 19.180 19.000 -0.005 0.000 0.826 57 A HN 0.144 nan 8.150 nan 0.000 0.469 58 S N 0.407 116.107 115.700 0.001 0.000 2.481 58 S HA 0.166 4.635 4.470 -0.002 0.000 0.276 58 S C 0.856 175.457 174.600 0.002 0.000 1.247 58 S CA -0.443 57.762 58.200 0.008 0.000 1.053 58 S CB 0.353 63.559 63.200 0.008 0.000 0.925 58 S HN 0.368 nan 8.310 nan 0.000 0.491 59 E N 3.763 123.962 120.200 -0.001 0.000 2.106 59 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 59 E C 1.222 177.796 176.600 -0.044 0.000 0.984 59 E CA 1.088 57.479 56.400 -0.015 0.000 0.806 59 E CB -0.164 29.529 29.700 -0.011 0.000 0.750 59 E HN 0.727 nan 8.360 nan 0.000 0.458 60 D N 0.618 120.988 120.400 -0.050 0.000 2.144 60 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 60 D C 2.151 178.331 176.300 -0.200 0.000 0.978 60 D CA 0.411 54.321 54.000 -0.150 0.000 0.833 60 D CB -0.234 40.518 40.800 -0.080 0.000 0.961 60 D HN 0.142 nan 8.370 nan 0.000 0.470 61 L N 0.848 122.063 121.223 -0.012 0.000 2.046 61 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 61 L C 2.288 179.186 176.870 0.045 0.000 1.077 61 L CA 1.506 56.402 54.840 0.094 0.000 0.747 61 L CB -0.081 42.037 42.059 0.098 0.000 0.896 61 L HN -0.096 nan 8.230 nan 0.000 0.432 62 K N -0.185 120.216 120.400 0.002 0.000 2.097 62 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 62 K C 2.048 178.648 176.600 0.000 0.000 1.049 62 K CA 1.369 57.658 56.287 0.002 0.000 0.933 62 K CB 0.013 32.509 32.500 -0.006 0.000 0.717 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 K N -0.302 120.068 120.400 -0.050 0.000 2.026 63 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 63 K C 2.118 178.729 176.600 0.019 0.000 1.048 63 K CA 1.913 58.170 56.287 -0.050 0.000 0.929 63 K CB -0.459 31.968 32.500 -0.122 0.000 0.713 63 K HN 0.466 nan 8.250 nan 0.000 0.439 64 H N -0.128 118.984 119.070 0.071 0.000 2.352 64 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 64 H C 2.358 177.733 175.328 0.078 0.000 1.097 64 H CA 0.914 57.022 56.048 0.100 0.000 1.311 64 H CB -0.202 29.612 29.762 0.086 0.000 1.377 64 H HN 0.381 nan 8.280 nan 0.000 0.504 65 G N 0.184 109.077 108.800 0.154 0.000 2.446 65 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 65 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 65 G C 1.816 176.774 174.900 0.096 0.000 1.168 65 G CA 1.162 46.316 45.100 0.089 0.000 0.771 65 G HN 0.249 nan 8.290 nan 0.000 0.551 66 V N 0.934 120.898 119.914 0.084 0.000 2.343 66 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 66 V C 3.160 179.315 176.094 0.102 0.000 1.051 66 V CA 2.314 64.660 62.300 0.076 0.000 1.036 66 V CB -0.872 30.983 31.823 0.053 0.000 0.654 66 V HN 0.391 nan 8.190 nan 0.000 0.451 67 T N -0.020 114.611 114.554 0.128 0.000 2.684 67 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 67 T C 1.955 176.747 174.700 0.154 0.000 1.036 67 T CA 1.729 63.919 62.100 0.150 0.000 1.148 67 T CB -0.257 68.730 68.868 0.198 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.436 68 V N 1.442 121.456 119.914 0.167 0.000 2.261 68 V HA -0.116 4.003 4.120 -0.002 0.000 0.246 68 V C 2.502 178.674 176.094 0.131 0.000 1.047 68 V CA 1.551 63.941 62.300 0.150 0.000 1.015 68 V CB -0.611 31.304 31.823 0.153 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.555 120.761 121.223 0.155 0.000 2.156 69 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 69 L C 2.584 179.606 176.870 0.254 0.000 1.095 69 L CA 1.663 56.645 54.840 0.237 0.000 0.770 69 L CB -0.876 41.284 42.059 0.169 0.000 0.914 69 L HN 0.386 nan 8.230 nan 0.000 0.439 70 T N -0.000 114.651 114.554 0.162 0.000 2.777 70 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 70 T C 2.030 176.789 174.700 0.099 0.000 1.040 70 T CA 1.291 63.473 62.100 0.137 0.000 1.141 70 T CB -0.142 68.786 68.868 0.100 0.000 0.868 70 T HN 0.428 nan 8.240 nan 0.000 0.444 71 A N 1.270 124.137 122.820 0.078 0.000 1.898 71 A HA 0.016 4.334 4.320 -0.002 0.000 0.216 71 A C 2.236 179.791 177.584 -0.048 0.000 1.181 71 A CA 1.190 53.248 52.037 0.034 0.000 0.620 71 A CB -0.804 18.227 19.000 0.052 0.000 0.819 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.214 121.387 121.223 -0.084 0.000 2.046 72 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 72 L C 2.398 179.048 176.870 -0.367 0.000 1.077 72 L CA 2.254 56.927 54.840 -0.278 0.000 0.747 72 L CB -1.104 40.793 42.059 -0.271 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -0.965 107.735 108.800 -0.167 0.000 2.440 73 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.218 73 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.218 73 G C 1.590 176.375 174.900 -0.191 0.000 1.154 73 G CA 0.877 45.848 45.100 -0.215 0.000 0.767 73 G HN 0.634 nan 8.290 nan 0.000 0.552 74 A N 0.319 123.093 122.820 -0.078 0.000 1.969 74 A HA 0.137 4.456 4.320 -0.002 0.000 0.218 74 A C 2.391 179.925 177.584 -0.083 0.000 1.169 74 A CA 1.132 53.139 52.037 -0.050 0.000 0.635 74 A CB -0.262 18.735 19.000 -0.006 0.000 0.810 74 A HN 0.390 nan 8.150 nan 0.000 0.445 75 I N -0.436 120.061 120.570 -0.122 0.000 2.202 75 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 75 I C 2.291 178.340 176.117 -0.114 0.000 1.091 75 I CA 1.024 62.271 61.300 -0.089 0.000 1.368 75 I CB -0.260 37.645 38.000 -0.159 0.000 1.058 75 I HN 0.263 nan 8.210 nan 0.000 0.410 76 L N 0.352 121.427 121.223 -0.246 0.000 2.131 76 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 76 L C 2.261 178.981 176.870 -0.250 0.000 1.092 76 L CA 1.406 56.117 54.840 -0.215 0.000 0.759 76 L CB -0.512 41.290 42.059 -0.428 0.000 0.903 76 L HN 0.186 nan 8.230 nan 0.000 0.435 77 K N -0.422 119.844 120.400 -0.222 0.000 2.439 77 K HA -0.070 4.249 4.320 -0.002 0.000 0.197 77 K C 1.740 178.210 176.600 -0.216 0.000 1.041 77 K CA 0.369 56.549 56.287 -0.178 0.000 0.970 77 K CB 0.162 32.605 32.500 -0.095 0.000 0.773 77 K HN 0.053 nan 8.250 nan 0.000 0.479 78 K N 0.948 121.222 120.400 -0.211 0.000 2.439 78 K HA -0.022 4.297 4.320 -0.002 0.000 0.197 78 K C 0.072 176.451 176.600 -0.368 0.000 1.041 78 K CA 0.517 56.688 56.287 -0.194 0.000 0.970 78 K CB -0.016 32.447 32.500 -0.062 0.000 0.773 78 K HN 0.068 nan 8.250 nan 0.000 0.479 79 K N -0.298 119.607 120.400 -0.825 0.000 3.148 79 K HA -0.254 4.065 4.320 -0.002 0.000 0.267 79 K C 0.677 176.668 176.600 -1.014 0.000 0.996 79 K CA 0.309 55.511 56.287 -1.808 0.000 0.737 79 K CB -1.869 29.779 32.500 -1.420 0.000 1.308 79 K HN 0.486 nan 8.250 nan 0.000 0.470 80 G N -0.625 107.837 108.800 -0.563 0.000 2.234 80 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.235 80 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.235 80 G C -0.105 174.318 174.900 -0.794 0.000 0.997 80 G CA 0.263 45.094 45.100 -0.449 0.000 0.623 80 G HN 0.567 nan 8.290 nan 0.000 0.514 81 H N 1.284 120.104 119.070 -0.416 0.000 2.640 81 H HA 0.443 4.998 4.556 -0.001 0.000 0.220 81 H C 1.356 176.560 175.328 -0.206 0.000 1.852 81 H CA 0.475 56.348 56.048 -0.292 0.000 1.275 81 H CB -0.470 29.179 29.762 -0.189 0.000 1.675 81 H HN 0.771 nan 8.280 nan 0.000 0.523 82 H N -1.137 117.957 119.070 0.041 0.000 2.674 82 H HA 0.160 4.714 4.556 -0.002 0.000 0.274 82 H C 0.469 175.822 175.328 0.041 0.000 1.121 82 H CA -0.160 55.907 56.048 0.031 0.000 1.132 82 H CB 0.536 30.315 29.762 0.027 0.000 1.606 82 H HN 0.264 nan 8.280 nan 0.000 0.558 83 E N 2.450 122.797 120.200 0.245 0.000 2.086 83 E HA -0.212 4.137 4.350 -0.002 0.000 0.200 83 E C 2.446 179.122 176.600 0.127 0.000 1.012 83 E CA 2.007 58.519 56.400 0.186 0.000 0.812 83 E CB -0.250 29.510 29.700 0.099 0.000 0.743 83 E HN 0.609 nan 8.360 nan 0.000 0.453 84 A N 0.766 123.645 122.820 0.098 0.000 1.902 84 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 84 A C 2.010 179.639 177.584 0.074 0.000 1.181 84 A CA 1.696 53.775 52.037 0.071 0.000 0.623 84 A CB -0.490 18.542 19.000 0.052 0.000 0.818 84 A HN 0.150 nan 8.150 nan 0.000 0.443 85 E N -0.559 119.694 120.200 0.089 0.000 2.153 85 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 85 E C 1.697 178.341 176.600 0.073 0.000 0.988 85 E CA 0.684 57.129 56.400 0.076 0.000 0.811 85 E CB -0.225 29.521 29.700 0.076 0.000 0.746 85 E HN 0.437 nan 8.360 nan 0.000 0.466 86 L N 0.538 121.807 121.223 0.077 0.000 2.240 86 L HA -0.038 4.301 4.340 -0.002 0.000 0.211 86 L C 1.692 178.593 176.870 0.052 0.000 1.106 86 L CA 1.428 56.295 54.840 0.045 0.000 0.793 86 L CB -0.171 41.890 42.059 0.004 0.000 0.927 86 L HN -0.033 nan 8.230 nan 0.000 0.446 87 K N -0.060 120.376 120.400 0.061 0.000 1.991 87 K HA -0.141 4.177 4.320 -0.002 0.000 0.212 87 K C -0.498 176.140 176.600 0.063 0.000 1.049 87 K CA 1.926 58.248 56.287 0.058 0.000 0.932 87 K CB -1.237 31.293 32.500 0.051 0.000 0.717 87 K HN 0.308 nan 8.250 nan 0.000 0.441 88 P HA -0.148 nan 4.420 nan 0.000 0.221 88 P C 1.352 178.717 177.300 0.108 0.000 1.150 88 P CA 0.996 64.138 63.100 0.071 0.000 0.800 88 P CB 0.141 31.882 31.700 0.068 0.000 0.787 89 L N 0.217 121.508 121.223 0.114 0.000 2.072 89 L HA 0.068 4.406 4.340 -0.002 0.000 0.205 89 L C 2.511 179.494 176.870 0.190 0.000 1.079 89 L CA 1.793 56.719 54.840 0.143 0.000 0.752 89 L CB -1.411 40.688 42.059 0.067 0.000 0.906 89 L HN -0.115 nan 8.230 nan 0.000 0.436 90 A N -0.999 121.908 122.820 0.144 0.000 1.898 90 A HA -0.262 4.056 4.320 -0.002 0.000 0.216 90 A C 2.316 180.018 177.584 0.196 0.000 1.181 90 A CA 1.772 53.951 52.037 0.237 0.000 0.620 90 A CB -0.687 18.418 19.000 0.173 0.000 0.819 90 A HN 0.640 nan 8.150 nan 0.000 0.442 91 Q N 0.310 120.169 119.800 0.097 0.000 2.050 91 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 91 Q C 2.314 178.273 176.000 -0.068 0.000 0.980 91 Q CA 2.399 58.202 55.803 -0.000 0.000 0.840 91 Q CB -0.203 28.531 28.738 -0.007 0.000 0.898 91 Q HN 0.778 nan 8.270 nan 0.000 0.424 92 S N -0.797 114.898 115.700 -0.009 0.000 2.383 92 S HA -0.170 4.299 4.470 -0.002 0.000 0.227 92 S C 1.547 175.929 174.600 -0.363 0.000 1.026 92 S CA 1.284 59.354 58.200 -0.217 0.000 0.981 92 S CB -0.540 62.583 63.200 -0.129 0.000 0.818 92 S HN 0.511 nan 8.310 nan 0.000 0.472 93 H N 1.727 120.763 119.070 -0.057 0.000 2.462 93 H HA 0.423 4.978 4.556 -0.002 0.000 0.292 93 H C 2.397 177.577 175.328 -0.246 0.000 1.049 93 H CA 1.012 57.096 56.048 0.060 0.000 1.334 93 H CB -0.519 29.413 29.762 0.284 0.000 1.404 93 H HN 0.585 nan 8.280 nan 0.000 0.544 94 A N -0.657 121.938 122.820 -0.375 0.000 1.898 94 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 94 A C 2.347 179.368 177.584 -0.938 0.000 1.183 94 A CA 1.917 53.295 52.037 -1.098 0.000 0.622 94 A CB -0.463 17.936 19.000 -1.002 0.000 0.824 94 A HN 0.461 nan 8.150 nan 0.000 0.444 95 T N -2.789 111.437 114.554 -0.547 0.000 2.969 95 T HA 0.154 4.503 4.350 -0.002 0.000 0.250 95 T C 1.698 176.186 174.700 -0.354 0.000 1.021 95 T CA 1.080 62.930 62.100 -0.417 0.000 1.003 95 T CB -0.013 68.690 68.868 -0.275 0.000 1.040 95 T HN 0.393 nan 8.240 nan 0.000 0.492 96 K N -0.529 119.612 120.400 -0.432 0.000 2.102 96 K HA 0.067 4.386 4.320 -0.002 0.000 0.206 96 K C 2.200 178.566 176.600 -0.391 0.000 1.031 96 K CA 0.622 56.642 56.287 -0.444 0.000 0.962 96 K CB -0.014 32.115 32.500 -0.619 0.000 0.811 96 K HN 0.300 nan 8.250 nan 0.000 0.453 97 H N 0.664 119.561 119.070 -0.289 0.000 2.436 97 H HA 0.095 4.650 4.556 -0.002 0.000 0.294 97 H C 0.081 175.253 175.328 -0.261 0.000 1.048 97 H CA 0.853 56.717 56.048 -0.305 0.000 1.353 97 H CB 0.094 29.584 29.762 -0.454 0.000 1.414 97 H HN 0.066 nan 8.280 nan 0.000 0.536 98 K N 0.318 120.575 120.400 -0.238 0.000 3.851 98 K HA -0.097 4.222 4.320 -0.002 0.000 0.284 98 K C -1.356 175.194 176.600 -0.083 0.000 1.048 98 K CA 0.126 56.236 56.287 -0.296 0.000 0.862 98 K CB -1.406 30.981 32.500 -0.188 0.000 1.439 98 K HN 0.175 nan 8.250 nan 0.000 0.446 99 I N 2.409 122.987 120.570 0.013 0.000 2.328 99 I HA 0.274 4.443 4.170 -0.002 0.000 0.287 99 I C -1.772 174.511 176.117 0.277 0.000 1.012 99 I CA -2.746 58.648 61.300 0.157 0.000 1.195 99 I CB 0.761 38.963 38.000 0.337 0.000 1.350 99 I HN 0.081 nan 8.210 nan 0.000 0.464 100 P HA 0.153 nan 4.420 nan 0.000 0.270 100 P C 1.233 178.543 177.300 0.015 0.000 1.223 100 P CA -0.349 62.741 63.100 -0.016 0.000 0.785 100 P CB 1.468 32.971 31.700 -0.328 0.000 0.923 101 I N 1.090 121.662 120.570 0.003 0.000 2.264 101 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 101 I C 2.230 178.261 176.117 -0.144 0.000 1.111 101 I CA 1.859 63.101 61.300 -0.097 0.000 1.382 101 I CB -1.340 36.571 38.000 -0.149 0.000 1.060 101 I HN 0.458 nan 8.210 nan 0.000 0.418 102 K N 1.014 121.289 120.400 -0.208 0.000 2.113 102 K HA -0.233 4.085 4.320 -0.002 0.000 0.208 102 K C 2.063 178.326 176.600 -0.562 0.000 1.047 102 K CA 1.713 57.773 56.287 -0.379 0.000 0.928 102 K CB -0.448 31.848 32.500 -0.341 0.000 0.716 102 K HN 0.177 nan 8.250 nan 0.000 0.446 103 Y N 0.582 120.616 120.300 -0.442 0.000 2.314 103 Y HA 0.006 4.555 4.550 -0.002 0.000 0.293 103 Y C 1.895 177.749 175.900 -0.076 0.000 1.129 103 Y CA 0.614 58.559 58.100 -0.257 0.000 1.201 103 Y CB -0.423 38.073 38.460 0.059 0.000 0.999 103 Y HN 0.000 nan 8.280 nan 0.000 0.541 104 L N -0.565 120.720 121.223 0.103 0.000 2.141 104 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 104 L C 2.153 179.065 176.870 0.071 0.000 1.094 104 L CA 1.177 56.083 54.840 0.110 0.000 0.763 104 L CB -0.479 41.601 42.059 0.035 0.000 0.908 104 L HN 0.160 nan 8.230 nan 0.000 0.437 105 E N -0.047 120.127 120.200 -0.043 0.000 2.051 105 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 105 E C 2.157 178.832 176.600 0.125 0.000 0.991 105 E CA 1.251 57.646 56.400 -0.008 0.000 0.799 105 E CB -0.079 29.561 29.700 -0.099 0.000 0.748 105 E HN 0.295 nan 8.360 nan 0.000 0.449 106 F N 0.669 120.597 119.950 -0.037 0.000 2.095 106 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 106 F C 2.308 178.105 175.800 -0.006 0.000 1.104 106 F CA 0.710 58.618 58.000 -0.155 0.000 1.232 106 F CB -0.804 37.944 39.000 -0.420 0.000 0.987 106 F HN 0.053 nan 8.300 nan 0.000 0.475 107 I N -0.971 119.740 120.570 0.235 0.000 2.546 107 I HA -0.233 3.936 4.170 -0.002 0.000 0.255 107 I C 2.177 178.387 176.117 0.154 0.000 1.163 107 I CA 0.778 62.178 61.300 0.167 0.000 1.457 107 I CB -0.190 37.908 38.000 0.164 0.000 1.092 107 I HN 0.001 nan 8.210 nan 0.000 0.434 108 S N 0.398 116.197 115.700 0.165 0.000 2.382 108 S HA -0.242 4.227 4.470 -0.002 0.000 0.228 108 S C 1.851 176.548 174.600 0.163 0.000 1.027 108 S CA 1.588 59.881 58.200 0.154 0.000 0.991 108 S CB -0.253 63.035 63.200 0.147 0.000 0.823 108 S HN 0.568 nan 8.310 nan 0.000 0.469 109 E N 1.362 121.668 120.200 0.176 0.000 2.072 109 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 109 E C 2.085 178.791 176.600 0.177 0.000 0.985 109 E CA 1.021 57.531 56.400 0.182 0.000 0.801 109 E CB -0.236 29.590 29.700 0.210 0.000 0.750 109 E HN 0.464 nan 8.360 nan 0.000 0.452 110 A N 1.022 123.933 122.820 0.151 0.000 1.930 110 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 110 A C 2.150 179.818 177.584 0.140 0.000 1.175 110 A CA 0.998 53.103 52.037 0.115 0.000 0.627 110 A CB -0.480 18.549 19.000 0.048 0.000 0.815 110 A HN 0.318 nan 8.150 nan 0.000 0.443 111 I N -0.418 120.234 120.570 0.138 0.000 2.202 111 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 111 I C 2.257 178.449 176.117 0.125 0.000 1.091 111 I CA 1.253 62.634 61.300 0.135 0.000 1.368 111 I CB -0.225 37.869 38.000 0.156 0.000 1.058 111 I HN 0.288 nan 8.210 nan 0.000 0.410 112 I N -0.163 120.514 120.570 0.178 0.000 2.286 112 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 112 I C 2.602 178.841 176.117 0.202 0.000 1.115 112 I CA 1.501 62.944 61.300 0.237 0.000 1.392 112 I CB -0.466 37.708 38.000 0.290 0.000 1.065 112 I HN 0.295 nan 8.210 nan 0.000 0.418 113 H N 0.359 119.494 119.070 0.109 0.000 2.321 113 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 113 H C 2.148 177.526 175.328 0.082 0.000 1.087 113 H CA 2.017 58.123 56.048 0.097 0.000 1.319 113 H CB 0.008 29.805 29.762 0.058 0.000 1.379 113 H HN 0.037 nan 8.280 nan 0.000 0.501 114 V N 0.624 120.599 119.914 0.102 0.000 2.427 114 V HA -0.209 3.909 4.120 -0.002 0.000 0.248 114 V C 2.593 178.642 176.094 -0.076 0.000 1.051 114 V CA 1.606 63.918 62.300 0.020 0.000 1.048 114 V CB -0.513 31.349 31.823 0.065 0.000 0.666 114 V HN 0.418 nan 8.190 nan 0.000 0.456 115 L N -0.458 120.673 121.223 -0.153 0.000 2.046 115 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 115 L C 2.593 179.236 176.870 -0.378 0.000 1.077 115 L CA 2.143 56.769 54.840 -0.358 0.000 0.747 115 L CB -0.896 40.542 42.059 -1.035 0.000 0.896 115 L HN 0.449 nan 8.230 nan 0.000 0.432 116 H N 0.049 118.915 119.070 -0.340 0.000 2.319 116 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 116 H C 2.403 177.685 175.328 -0.077 0.000 1.092 116 H CA 2.047 58.116 56.048 0.036 0.000 1.302 116 H CB 0.132 29.979 29.762 0.141 0.000 1.373 116 H HN 0.155 nan 8.280 nan 0.000 0.497 117 S N -0.048 115.551 115.700 -0.169 0.000 2.355 117 S HA -0.086 4.383 4.470 -0.002 0.000 0.222 117 S C 2.076 176.517 174.600 -0.264 0.000 1.031 117 S CA 1.428 59.490 58.200 -0.229 0.000 0.993 117 S CB -0.086 62.995 63.200 -0.199 0.000 0.859 117 S HN 0.457 nan 8.310 nan 0.000 0.453 118 R N -0.070 120.235 120.500 -0.324 0.000 2.210 118 R HA 0.121 4.459 4.340 -0.002 0.000 0.203 118 R C 0.257 176.114 176.300 -0.739 0.000 1.010 118 R CA 0.703 56.477 56.100 -0.545 0.000 1.008 118 R CB 0.115 30.000 30.300 -0.693 0.000 0.923 118 R HN 0.419 nan 8.270 nan 0.000 0.469 119 H N -0.214 118.797 119.070 -0.100 0.000 2.591 119 H HA 0.179 4.734 4.556 -0.002 0.000 0.241 119 H C -1.899 173.435 175.328 0.009 0.000 1.292 119 H CA -1.719 54.302 56.048 -0.046 0.000 1.022 119 H CB 0.942 30.671 29.762 -0.055 0.000 1.875 119 H HN 0.093 nan 8.280 nan 0.000 0.570 120 P HA -0.119 nan 4.420 nan 0.000 0.218 120 P C 1.744 179.091 177.300 0.078 0.000 1.148 120 P CA 1.220 64.313 63.100 -0.013 0.000 0.822 120 P CB 0.045 31.672 31.700 -0.122 0.000 0.784 121 G N -0.377 108.475 108.800 0.087 0.000 2.484 121 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 121 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 121 G C 1.388 176.381 174.900 0.154 0.000 1.130 121 G CA 0.287 45.446 45.100 0.099 0.000 0.784 121 G HN 0.250 nan 8.290 nan 0.000 0.543 122 N N -0.659 118.171 118.700 0.217 0.000 2.214 122 N HA 0.165 4.904 4.740 -0.002 0.000 0.214 122 N C -0.807 174.917 175.510 0.356 0.000 1.132 122 N CA -0.245 52.969 53.050 0.274 0.000 0.856 122 N CB 0.664 39.283 38.487 0.220 0.000 1.020 122 N HN 0.223 nan 8.380 nan 0.000 0.509 123 F N 0.702 120.719 119.950 0.112 0.000 2.576 123 F HA 0.438 4.964 4.527 -0.002 0.000 0.365 123 F C 0.860 176.729 175.800 0.115 0.000 1.506 123 F CA -0.916 57.157 58.000 0.120 0.000 1.113 123 F CB 0.093 39.181 39.000 0.145 0.000 1.293 123 F HN -0.174 nan 8.300 nan 0.000 0.540 124 G N 0.426 109.251 108.800 0.042 0.000 2.570 124 G HA2 0.362 4.321 3.960 -0.002 0.000 0.276 124 G HA3 0.362 4.321 3.960 -0.002 0.000 0.276 124 G C 1.098 175.919 174.900 -0.132 0.000 1.346 124 G CA 0.016 45.109 45.100 -0.011 0.000 1.034 124 G HN 0.485 nan 8.290 nan 0.000 0.512 125 A N -0.632 122.139 122.820 -0.081 0.000 1.883 125 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 125 A C 2.011 179.510 177.584 -0.142 0.000 1.186 125 A CA 2.294 54.267 52.037 -0.107 0.000 0.624 125 A CB -0.514 18.453 19.000 -0.055 0.000 0.822 125 A HN 0.532 nan 8.150 nan 0.000 0.444 126 D N -0.053 120.283 120.400 -0.107 0.000 2.117 126 D HA -0.013 4.626 4.640 -0.002 0.000 0.198 126 D C 2.226 178.445 176.300 -0.135 0.000 0.982 126 D CA 1.442 55.382 54.000 -0.100 0.000 0.828 126 D CB -0.464 40.297 40.800 -0.064 0.000 0.967 126 D HN 0.430 nan 8.370 nan 0.000 0.464 127 A N 0.825 123.550 122.820 -0.157 0.000 1.933 127 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 127 A C 2.149 179.505 177.584 -0.381 0.000 1.175 127 A CA 1.737 53.675 52.037 -0.165 0.000 0.628 127 A CB -0.637 18.331 19.000 -0.053 0.000 0.814 127 A HN 0.245 nan 8.150 nan 0.000 0.444 128 Q N -0.628 118.752 119.800 -0.700 0.000 2.079 128 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 128 Q C 2.065 177.905 176.000 -0.265 0.000 0.974 128 Q CA 1.537 56.864 55.803 -0.794 0.000 0.840 128 Q CB -0.556 27.759 28.738 -0.705 0.000 0.898 128 Q HN 0.543 nan 8.270 nan 0.000 0.430 129 G N 0.425 109.103 108.800 -0.202 0.000 2.446 129 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 129 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 129 G C 1.451 176.284 174.900 -0.112 0.000 1.168 129 G CA 0.987 46.014 45.100 -0.121 0.000 0.771 129 G HN 0.509 nan 8.290 nan 0.000 0.551 130 A N 0.043 122.787 122.820 -0.127 0.000 1.898 130 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 130 A C 2.317 179.832 177.584 -0.115 0.000 1.181 130 A CA 2.198 54.149 52.037 -0.144 0.000 0.620 130 A CB -0.353 18.567 19.000 -0.132 0.000 0.819 130 A HN 0.395 nan 8.150 nan 0.000 0.442 131 M N 0.666 120.255 119.600 -0.019 0.000 2.117 131 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 131 M C 1.689 178.024 176.300 0.058 0.000 1.065 131 M CA 2.217 57.570 55.300 0.088 0.000 1.114 131 M CB -0.828 31.972 32.600 0.333 0.000 1.361 131 M HN 0.515 nan 8.290 nan 0.000 0.408 132 N N -0.053 118.672 118.700 0.040 0.000 2.120 132 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 132 N C 1.719 177.227 175.510 -0.004 0.000 1.024 132 N CA 1.814 54.886 53.050 0.036 0.000 0.852 132 N CB -0.200 38.299 38.487 0.020 0.000 1.003 132 N HN 0.462 nan 8.380 nan 0.000 0.424 133 K N -0.443 119.921 120.400 -0.059 0.000 2.063 133 K HA -0.054 4.265 4.320 -0.002 0.000 0.208 133 K C 1.879 178.422 176.600 -0.094 0.000 1.048 133 K CA 1.276 57.508 56.287 -0.091 0.000 0.928 133 K CB -0.281 32.125 32.500 -0.157 0.000 0.713 133 K HN 0.296 nan 8.250 nan 0.000 0.442 134 A N 0.830 123.565 122.820 -0.141 0.000 1.933 134 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 134 A C 2.032 179.659 177.584 0.071 0.000 1.175 134 A CA 1.232 53.211 52.037 -0.096 0.000 0.628 134 A CB -0.495 18.427 19.000 -0.130 0.000 0.814 134 A HN 0.274 nan 8.150 nan 0.000 0.444 135 L N -0.965 120.297 121.223 0.065 0.000 2.109 135 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 135 L C 2.537 179.503 176.870 0.161 0.000 1.086 135 L CA 1.166 56.087 54.840 0.134 0.000 0.760 135 L CB -0.558 41.567 42.059 0.110 0.000 0.910 135 L HN 0.460 nan 8.230 nan 0.000 0.437 136 E N 0.189 120.438 120.200 0.082 0.000 2.077 136 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 136 E C 2.095 178.725 176.600 0.049 0.000 0.989 136 E CA 1.193 57.621 56.400 0.047 0.000 0.800 136 E CB -0.154 29.554 29.700 0.014 0.000 0.746 136 E HN 0.242 nan 8.360 nan 0.000 0.452 137 L N 0.810 122.081 121.223 0.082 0.000 1.989 137 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 137 L C 2.171 179.135 176.870 0.156 0.000 1.071 137 L CA 1.640 56.554 54.840 0.123 0.000 0.749 137 L CB -0.730 41.436 42.059 0.178 0.000 0.890 137 L HN 0.088 nan 8.230 nan 0.000 0.431 138 F N 0.682 120.642 119.950 0.017 0.000 2.063 138 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 138 F C 2.576 178.299 175.800 -0.129 0.000 1.109 138 F CA 2.101 60.036 58.000 -0.108 0.000 1.212 138 F CB -0.426 38.507 39.000 -0.111 0.000 0.973 138 F HN 0.062 nan 8.300 nan 0.000 0.480 139 R N 0.282 120.633 120.500 -0.248 0.000 2.081 139 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 139 R C 2.406 178.516 176.300 -0.317 0.000 1.131 139 R CA 1.671 57.539 56.100 -0.387 0.000 0.960 139 R CB -0.536 29.668 30.300 -0.160 0.000 0.856 139 R HN 0.362 nan 8.270 nan 0.000 0.436 140 K N 0.926 121.223 120.400 -0.171 0.000 2.057 140 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 140 K C 1.160 177.677 176.600 -0.138 0.000 1.049 140 K CA 1.987 58.199 56.287 -0.125 0.000 0.931 140 K CB 0.044 32.513 32.500 -0.053 0.000 0.714 140 K HN -0.020 nan 8.250 nan 0.000 0.440 141 D N 0.818 121.138 120.400 -0.132 0.000 2.144 141 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 141 D C 1.925 178.097 176.300 -0.213 0.000 0.978 141 D CA 0.721 54.659 54.000 -0.103 0.000 0.833 141 D CB 0.009 40.824 40.800 0.025 0.000 0.961 141 D HN 0.183 nan 8.370 nan 0.000 0.470 142 I N 1.103 121.419 120.570 -0.423 0.000 2.179 142 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 142 I C 2.354 178.184 176.117 -0.478 0.000 1.088 142 I CA 0.799 61.788 61.300 -0.519 0.000 1.357 142 I CB -0.998 36.485 38.000 -0.862 0.000 1.051 142 I HN -0.095 nan 8.210 nan 0.000 0.409 143 A N 0.826 123.383 122.820 -0.439 0.000 1.940 143 A HA -0.167 4.151 4.320 -0.002 0.000 0.219 143 A C 2.562 180.087 177.584 -0.098 0.000 1.176 143 A CA 2.008 53.862 52.037 -0.304 0.000 0.631 143 A CB -0.729 18.140 19.000 -0.219 0.000 0.814 143 A HN 0.439 nan 8.150 nan 0.000 0.446 144 A N -0.458 122.309 122.820 -0.089 0.000 1.902 144 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 144 A C 2.033 179.630 177.584 0.022 0.000 1.181 144 A CA 2.128 54.150 52.037 -0.025 0.000 0.623 144 A CB -0.334 18.650 19.000 -0.026 0.000 0.818 144 A HN 0.368 nan 8.150 nan 0.000 0.443 145 K N -0.910 119.502 120.400 0.020 0.000 2.097 145 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 145 K C 1.707 178.427 176.600 0.199 0.000 1.050 145 K CA 1.048 57.385 56.287 0.083 0.000 0.938 145 K CB -0.751 31.787 32.500 0.064 0.000 0.718 145 K HN 0.532 nan 8.250 nan 0.000 0.442 146 Y N 1.622 121.930 120.300 0.015 0.000 2.081 146 Y HA -0.213 4.335 4.550 -0.003 0.000 0.280 146 Y C 2.184 178.122 175.900 0.063 0.000 1.163 146 Y CA 1.020 59.171 58.100 0.084 0.000 1.135 146 Y CB -0.523 38.005 38.460 0.112 0.000 0.970 146 Y HN 0.057 nan 8.280 nan 0.000 0.498 147 K N 0.427 120.942 120.400 0.192 0.000 2.044 147 K HA -0.244 4.075 4.320 -0.002 0.000 0.210 147 K C 1.909 178.547 176.600 0.062 0.000 1.049 147 K CA 1.996 58.335 56.287 0.087 0.000 0.927 147 K CB -0.193 32.335 32.500 0.046 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.443 148 E N 0.300 120.538 120.200 0.063 0.000 2.153 148 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 148 E C 1.867 178.491 176.600 0.040 0.000 0.988 148 E CA 0.889 57.315 56.400 0.043 0.000 0.811 148 E CB 0.025 29.749 29.700 0.041 0.000 0.746 148 E HN 0.278 nan 8.360 nan 0.000 0.466 149 L N -0.998 120.258 121.223 0.056 0.000 2.492 149 L HA 0.122 4.461 4.340 -0.002 0.000 0.223 149 L C 1.392 178.272 176.870 0.017 0.000 1.132 149 L CA 0.471 55.327 54.840 0.028 0.000 0.850 149 L CB 0.242 42.311 42.059 0.018 0.000 0.966 149 L HN 0.333 nan 8.230 nan 0.000 0.454 150 G N -1.134 107.689 108.800 0.040 0.000 2.163 150 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.213 150 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.213 150 G C 0.333 175.277 174.900 0.073 0.000 0.991 150 G CA 0.249 45.370 45.100 0.035 0.000 0.653 150 G HN 0.299 nan 8.290 nan 0.000 0.518 151 Y N 0.158 120.398 120.300 -0.100 0.000 2.594 151 Y HA 0.430 4.980 4.550 0.001 0.000 0.283 151 Y C 1.328 177.180 175.900 -0.079 0.000 1.140 151 Y CA 1.090 59.098 58.100 -0.154 0.000 1.261 151 Y CB 0.239 38.492 38.460 -0.347 0.000 1.358 151 Y HN 0.144 nan 8.280 nan 0.000 0.513 152 Q N 2.278 122.050 119.800 -0.047 0.000 2.355 152 Q HA -0.139 4.200 4.340 -0.002 0.000 0.359 152 Q C -0.201 175.526 176.000 -0.454 0.000 1.244 152 Q CA 1.071 56.816 55.803 -0.097 0.000 1.142 152 Q CB -1.237 27.471 28.738 -0.050 0.000 1.280 152 Q HN 0.695 nan 8.270 nan 0.000 0.300 153 G N 0.000 108.295 108.800 -0.841 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.590 45.100 -0.850 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925