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 2g0x_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL 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 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 1 V N 2.063 121.966 119.914 -0.017 0.000 2.686 1 V HA 0.596 4.716 4.120 -0.002 0.000 0.306 1 V C -0.889 175.177 176.094 -0.047 0.000 1.065 1 V CA -0.635 61.666 62.300 0.001 0.000 0.894 1 V CB 2.082 33.915 31.823 0.017 0.000 1.004 1 V HN 0.762 nan 8.190 nan 0.000 0.424 2 L N 3.319 124.489 121.223 -0.088 0.000 2.379 2 L HA 0.615 4.954 4.340 -0.002 0.000 0.269 2 L C 0.843 177.645 176.870 -0.113 0.000 1.084 2 L CA 0.517 55.180 54.840 -0.295 0.000 0.802 2 L CB 1.787 43.278 42.059 -0.948 0.000 1.175 2 L HN 0.892 nan 8.230 nan 0.000 0.448 3 S N 0.049 115.682 115.700 -0.112 0.000 2.645 3 S HA 0.211 4.680 4.470 -0.002 0.000 0.266 3 S C 0.915 175.577 174.600 0.103 0.000 1.258 3 S CA -0.327 57.883 58.200 0.016 0.000 0.990 3 S CB 0.995 64.189 63.200 -0.009 0.000 0.967 3 S HN 0.620 nan 8.310 nan 0.000 0.556 4 E N 1.337 121.636 120.200 0.166 0.000 2.110 4 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 4 E C 1.984 178.683 176.600 0.164 0.000 0.988 4 E CA 1.843 58.377 56.400 0.224 0.000 0.804 4 E CB -1.151 28.634 29.700 0.140 0.000 0.745 4 E HN 0.844 nan 8.360 nan 0.000 0.458 5 G N 0.248 109.094 108.800 0.077 0.000 2.422 5 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 5 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 5 G C 1.397 176.311 174.900 0.024 0.000 1.146 5 G CA 0.871 45.997 45.100 0.043 0.000 0.769 5 G HN 0.380 nan 8.290 nan 0.000 0.547 6 E N -0.506 119.670 120.200 -0.040 0.000 2.107 6 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 6 E C 2.191 178.732 176.600 -0.097 0.000 0.982 6 E CA 0.566 56.888 56.400 -0.131 0.000 0.809 6 E CB -0.187 29.347 29.700 -0.275 0.000 0.756 6 E HN 0.713 nan 8.360 nan 0.000 0.459 7 W N 1.433 122.747 121.300 0.023 0.000 2.363 7 W HA -0.157 4.502 4.660 -0.001 0.000 0.296 7 W C 2.528 179.074 176.519 0.044 0.000 1.212 7 W CA 0.198 57.560 57.345 0.028 0.000 1.260 7 W CB 0.103 29.576 29.460 0.023 0.000 1.131 7 W HN 0.042 nan 8.180 nan 0.000 0.530 8 Q N 0.307 120.267 119.800 0.268 0.000 2.124 8 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 8 Q C 2.187 178.296 176.000 0.182 0.000 0.977 8 Q CA 1.335 57.251 55.803 0.187 0.000 0.850 8 Q CB -0.944 27.863 28.738 0.115 0.000 0.901 8 Q HN 0.460 nan 8.270 nan 0.000 0.429 9 L N -0.393 120.915 121.223 0.142 0.000 2.093 9 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 9 L C 2.399 179.398 176.870 0.214 0.000 1.085 9 L CA 0.615 55.545 54.840 0.150 0.000 0.755 9 L CB -0.448 41.652 42.059 0.069 0.000 0.904 9 L HN 0.021 nan 8.230 nan 0.000 0.435 10 V N 0.187 120.221 119.914 0.200 0.000 2.307 10 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 10 V C 2.335 178.596 176.094 0.278 0.000 1.045 10 V CA 1.592 64.033 62.300 0.236 0.000 1.024 10 V CB -0.329 31.627 31.823 0.223 0.000 0.651 10 V HN 0.344 nan 8.190 nan 0.000 0.449 11 L N -0.588 120.800 121.223 0.276 0.000 2.201 11 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 11 L C 2.542 179.557 176.870 0.243 0.000 1.105 11 L CA 1.544 56.535 54.840 0.252 0.000 0.775 11 L CB -0.767 41.410 42.059 0.197 0.000 0.913 11 L HN 0.467 nan 8.230 nan 0.000 0.440 12 H N -0.318 118.836 119.070 0.140 0.000 2.326 12 H HA -0.157 4.398 4.556 -0.002 0.000 0.301 12 H C 2.118 177.482 175.328 0.059 0.000 1.081 12 H CA 1.957 58.059 56.048 0.089 0.000 1.334 12 H CB -0.067 29.742 29.762 0.078 0.000 1.385 12 H HN 0.042 nan 8.280 nan 0.000 0.504 13 V N 0.384 120.302 119.914 0.005 0.000 2.548 13 V HA -0.136 3.983 4.120 -0.002 0.000 0.249 13 V C 2.099 178.083 176.094 -0.183 0.000 1.055 13 V CA 1.608 63.823 62.300 -0.141 0.000 1.065 13 V CB -0.598 31.283 31.823 0.096 0.000 0.681 13 V HN 0.702 nan 8.190 nan 0.000 0.462 14 W N 0.493 121.697 121.300 -0.160 0.000 2.402 14 W HA -0.152 4.507 4.660 -0.001 0.000 0.286 14 W C 2.236 178.628 176.519 -0.212 0.000 1.221 14 W CA 1.492 58.733 57.345 -0.172 0.000 1.257 14 W CB -0.209 29.207 29.460 -0.073 0.000 1.120 14 W HN 0.425 nan 8.180 nan 0.000 0.551 15 A N 0.862 123.618 122.820 -0.106 0.000 1.972 15 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 15 A C 1.964 179.361 177.584 -0.312 0.000 1.169 15 A CA 1.580 53.518 52.037 -0.165 0.000 0.635 15 A CB -0.538 18.406 19.000 -0.092 0.000 0.810 15 A HN 0.080 nan 8.150 nan 0.000 0.446 16 K N -0.257 119.882 120.400 -0.435 0.000 2.062 16 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 16 K C 1.970 178.241 176.600 -0.549 0.000 1.051 16 K CA 1.218 57.223 56.287 -0.470 0.000 0.941 16 K CB -1.120 30.949 32.500 -0.718 0.000 0.719 16 K HN 0.340 nan 8.250 nan 0.000 0.440 17 V N 2.260 121.662 119.914 -0.854 0.000 2.332 17 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 17 V C 1.985 177.513 176.094 -0.944 0.000 1.055 17 V CA 1.742 63.274 62.300 -1.280 0.000 1.038 17 V CB -0.519 30.378 31.823 -1.544 0.000 0.651 17 V HN 0.390 nan 8.190 nan 0.000 0.450 18 E N 0.176 119.932 120.200 -0.741 0.000 2.401 18 E HA -0.116 4.233 4.350 -0.002 0.000 0.199 18 E C 2.148 178.601 176.600 -0.244 0.000 1.023 18 E CA 0.867 57.008 56.400 -0.432 0.000 0.859 18 E CB -0.221 29.304 29.700 -0.290 0.000 0.780 18 E HN 0.640 nan 8.360 nan 0.000 0.523 19 A N 1.387 124.072 122.820 -0.225 0.000 2.066 19 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 19 A C 0.968 178.521 177.584 -0.052 0.000 1.157 19 A CA 1.014 52.989 52.037 -0.104 0.000 0.670 19 A CB 0.297 19.257 19.000 -0.067 0.000 0.804 19 A HN 0.108 nan 8.150 nan 0.000 0.453 20 D N -1.510 118.863 120.400 -0.046 0.000 2.823 20 D HA 0.288 4.927 4.640 -0.002 0.000 0.255 20 D C 0.643 176.992 176.300 0.082 0.000 1.257 20 D CA -0.232 53.796 54.000 0.046 0.000 0.803 20 D CB 0.256 41.123 40.800 0.111 0.000 1.384 20 D HN -0.130 nan 8.370 nan 0.000 0.541 21 V N 1.611 121.501 119.914 -0.039 0.000 2.287 21 V HA -0.194 3.926 4.120 -0.002 0.000 0.248 21 V C 2.625 178.735 176.094 0.028 0.000 1.053 21 V CA 2.266 64.533 62.300 -0.056 0.000 1.027 21 V CB -0.751 31.036 31.823 -0.060 0.000 0.646 21 V HN 0.570 nan 8.190 nan 0.000 0.447 22 A N 0.579 123.415 122.820 0.026 0.000 1.908 22 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 22 A C 2.427 180.025 177.584 0.024 0.000 1.181 22 A CA 2.082 54.135 52.037 0.026 0.000 0.627 22 A CB -1.269 17.739 19.000 0.014 0.000 0.818 22 A HN 0.539 nan 8.150 nan 0.000 0.445 23 G N -1.377 107.435 108.800 0.019 0.000 2.418 23 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 23 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 23 G C 1.386 176.234 174.900 -0.086 0.000 1.158 23 G CA 1.288 46.362 45.100 -0.043 0.000 0.771 23 G HN 0.683 nan 8.290 nan 0.000 0.545 24 H N 0.169 119.193 119.070 -0.077 0.000 2.389 24 H HA 0.056 4.611 4.556 -0.002 0.000 0.299 24 H C 2.812 178.107 175.328 -0.055 0.000 1.081 24 H CA 1.221 57.215 56.048 -0.090 0.000 1.345 24 H CB -0.362 29.310 29.762 -0.150 0.000 1.393 24 H HN 0.347 nan 8.280 nan 0.000 0.520 25 G N 0.211 109.072 108.800 0.101 0.000 2.440 25 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 25 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 25 G C 1.457 176.443 174.900 0.143 0.000 1.154 25 G CA 0.757 45.939 45.100 0.136 0.000 0.767 25 G HN 0.411 nan 8.290 nan 0.000 0.552 26 Q N 0.092 119.924 119.800 0.054 0.000 2.050 26 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 26 Q C 2.297 178.289 176.000 -0.014 0.000 0.980 26 Q CA 1.382 57.195 55.803 0.017 0.000 0.840 26 Q CB -0.145 28.579 28.738 -0.024 0.000 0.898 26 Q HN 0.334 nan 8.270 nan 0.000 0.424 27 D N 0.697 121.066 120.400 -0.051 0.000 2.123 27 D HA -0.144 4.495 4.640 -0.002 0.000 0.196 27 D C 1.869 178.121 176.300 -0.080 0.000 0.992 27 D CA 1.020 54.976 54.000 -0.072 0.000 0.833 27 D CB -0.193 40.540 40.800 -0.111 0.000 0.954 27 D HN 0.241 nan 8.370 nan 0.000 0.455 28 I N -0.172 120.341 120.570 -0.096 0.000 2.179 28 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 28 I C 2.101 177.996 176.117 -0.370 0.000 1.088 28 I CA 0.875 62.056 61.300 -0.200 0.000 1.357 28 I CB -0.200 37.663 38.000 -0.228 0.000 1.051 28 I HN -0.107 nan 8.210 nan 0.000 0.409 29 F N 0.564 120.346 119.950 -0.280 0.000 2.234 29 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 29 F C 2.308 177.723 175.800 -0.641 0.000 1.087 29 F CA 1.264 58.906 58.000 -0.596 0.000 1.340 29 F CB -0.398 38.234 39.000 -0.614 0.000 1.031 29 F HN -0.047 nan 8.300 nan 0.000 0.500 30 I N -0.578 119.901 120.570 -0.152 0.000 2.252 30 I HA -0.272 3.898 4.170 -0.002 0.000 0.245 30 I C 2.600 178.663 176.117 -0.090 0.000 1.102 30 I CA 0.967 62.230 61.300 -0.061 0.000 1.385 30 I CB -0.280 37.701 38.000 -0.031 0.000 1.064 30 I HN -0.015 nan 8.210 nan 0.000 0.414 31 R N 1.473 121.890 120.500 -0.138 0.000 2.073 31 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 31 R C 2.149 178.348 176.300 -0.167 0.000 1.134 31 R CA 1.719 57.723 56.100 -0.159 0.000 0.952 31 R CB -0.950 29.256 30.300 -0.156 0.000 0.850 31 R HN 0.249 nan 8.270 nan 0.000 0.433 32 L N -0.243 120.854 121.223 -0.211 0.000 1.989 32 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 32 L C 1.897 178.774 176.870 0.013 0.000 1.071 32 L CA 1.857 56.612 54.840 -0.141 0.000 0.749 32 L CB -0.772 41.105 42.059 -0.302 0.000 0.890 32 L HN 0.164 nan 8.230 nan 0.000 0.431 33 F N -0.035 119.913 119.950 -0.003 0.000 2.269 33 F HA -0.109 4.416 4.527 -0.002 0.000 0.301 33 F C 2.339 178.101 175.800 -0.063 0.000 1.082 33 F CA 0.840 58.833 58.000 -0.012 0.000 1.360 33 F CB -0.957 38.030 39.000 -0.023 0.000 1.041 33 F HN 0.119 nan 8.300 nan 0.000 0.512 34 K N -0.347 120.099 120.400 0.075 0.000 2.137 34 K HA 0.072 4.391 4.320 -0.002 0.000 0.202 34 K C 2.171 178.690 176.600 -0.135 0.000 1.052 34 K CA 0.868 57.138 56.287 -0.029 0.000 0.961 34 K CB -0.651 31.815 32.500 -0.056 0.000 0.741 34 K HN 0.120 nan 8.250 nan 0.000 0.452 35 S N 0.162 115.720 115.700 -0.235 0.000 2.414 35 S HA -0.027 4.442 4.470 -0.002 0.000 0.227 35 S C 0.439 174.566 174.600 -0.789 0.000 1.022 35 S CA 0.621 58.519 58.200 -0.503 0.000 0.958 35 S CB -0.004 62.840 63.200 -0.594 0.000 0.797 35 S HN 0.300 nan 8.310 nan 0.000 0.493 36 H N -0.304 118.648 119.070 -0.196 0.000 2.429 36 H HA 0.266 4.821 4.556 -0.001 0.000 0.231 36 H C -2.380 172.903 175.328 -0.074 0.000 1.416 36 H CA -1.713 54.178 56.048 -0.260 0.000 1.443 36 H CB 0.734 30.163 29.762 -0.554 0.000 1.591 36 H HN 0.121 nan 8.280 nan 0.000 0.507 37 P HA -0.243 nan 4.420 nan 0.000 0.217 37 P C 1.805 179.150 177.300 0.075 0.000 1.148 37 P CA 1.412 64.545 63.100 0.055 0.000 0.834 37 P CB 0.417 32.125 31.700 0.013 0.000 0.783 38 E N -0.337 119.912 120.200 0.081 0.000 2.204 38 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 38 E C 1.525 178.193 176.600 0.113 0.000 0.990 38 E CA 2.134 58.603 56.400 0.114 0.000 0.821 38 E CB -1.726 28.076 29.700 0.169 0.000 0.750 38 E HN 0.337 nan 8.360 nan 0.000 0.477 39 T N -0.205 114.376 114.554 0.045 0.000 2.915 39 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 39 T C 1.968 176.927 174.700 0.432 0.000 1.071 39 T CA 0.959 63.138 62.100 0.131 0.000 1.132 39 T CB -0.363 68.627 68.868 0.204 0.000 0.878 39 T HN 0.117 nan 8.240 nan 0.000 0.479 40 L N 1.578 122.946 121.223 0.242 0.000 2.131 40 L HA 0.075 4.414 4.340 -0.002 0.000 0.210 40 L C 2.322 179.271 176.870 0.132 0.000 1.092 40 L CA 1.614 56.416 54.840 -0.064 0.000 0.759 40 L CB -0.800 41.017 42.059 -0.402 0.000 0.903 40 L HN 0.307 nan 8.230 nan 0.000 0.435 41 E N -0.862 119.426 120.200 0.146 0.000 2.409 41 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 41 E C 1.492 178.183 176.600 0.152 0.000 1.024 41 E CA 0.289 56.769 56.400 0.133 0.000 0.861 41 E CB 0.084 29.859 29.700 0.125 0.000 0.788 41 E HN 0.365 nan 8.360 nan 0.000 0.521 42 K N -0.021 120.503 120.400 0.207 0.000 2.418 42 K HA 0.035 4.354 4.320 -0.002 0.000 0.195 42 K C -0.075 176.424 176.600 -0.168 0.000 1.035 42 K CA 0.356 56.663 56.287 0.034 0.000 1.003 42 K CB 0.211 32.724 32.500 0.022 0.000 0.793 42 K HN 0.035 nan 8.250 nan 0.000 0.494 43 F N 1.733 121.717 119.950 0.057 0.000 2.293 43 F HA 0.182 4.708 4.527 -0.002 0.000 0.370 43 F C 1.064 176.805 175.800 -0.099 0.000 1.090 43 F CA -0.836 57.149 58.000 -0.026 0.000 1.133 43 F CB 0.983 40.039 39.000 0.094 0.000 1.360 43 F HN -0.143 nan 8.300 nan 0.000 0.489 44 D N 1.709 122.107 120.400 -0.003 0.000 2.182 44 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 44 D C 1.974 178.222 176.300 -0.087 0.000 0.986 44 D CA 1.312 55.292 54.000 -0.032 0.000 0.847 44 D CB 0.064 40.830 40.800 -0.056 0.000 0.942 44 D HN 0.540 nan 8.370 nan 0.000 0.467 45 R N -0.571 119.770 120.500 -0.265 0.000 2.189 45 R HA -0.032 4.307 4.340 -0.002 0.000 0.218 45 R C 1.147 177.208 176.300 -0.397 0.000 1.074 45 R CA 0.721 56.529 56.100 -0.487 0.000 0.991 45 R CB 0.014 29.753 30.300 -0.933 0.000 0.883 45 R HN 0.219 nan 8.270 nan 0.000 0.457 46 F N 0.149 120.152 119.950 0.089 0.000 2.767 46 F HA 0.180 4.706 4.527 -0.002 0.000 0.323 46 F C 1.461 177.151 175.800 -0.185 0.000 1.091 46 F CA -0.551 57.404 58.000 -0.075 0.000 1.192 46 F CB 0.104 38.944 39.000 -0.265 0.000 1.056 46 F HN -0.134 nan 8.300 nan 0.000 0.571 47 K N 1.060 121.523 120.400 0.105 0.000 2.520 47 K HA -0.187 4.132 4.320 -0.002 0.000 0.197 47 K C 1.466 178.075 176.600 0.015 0.000 1.043 47 K CA 1.813 58.111 56.287 0.018 0.000 0.944 47 K CB -0.783 31.751 32.500 0.058 0.000 0.770 47 K HN 0.440 nan 8.250 nan 0.000 0.480 48 H N 0.887 119.950 119.070 -0.012 0.000 2.544 48 H HA 0.143 4.698 4.556 -0.002 0.000 0.269 48 H C 0.519 175.839 175.328 -0.012 0.000 0.970 48 H CA -0.325 55.717 56.048 -0.010 0.000 1.219 48 H CB -0.524 29.236 29.762 -0.003 0.000 1.421 48 H HN 0.079 nan 8.280 nan 0.000 0.555 49 L N 2.291 123.155 121.223 -0.598 0.000 2.584 49 L HA -0.015 4.324 4.340 -0.002 0.000 0.272 49 L C 1.202 177.960 176.870 -0.186 0.000 1.195 49 L CA 0.272 54.874 54.840 -0.396 0.000 0.920 49 L CB 0.683 42.523 42.059 -0.364 0.000 1.173 49 L HN 0.185 nan 8.230 nan 0.000 0.489 50 K N 1.064 121.399 120.400 -0.108 0.000 2.244 50 K HA 0.072 4.391 4.320 -0.002 0.000 0.200 50 K C 0.719 177.290 176.600 -0.048 0.000 1.052 50 K CA 0.679 56.930 56.287 -0.060 0.000 0.980 50 K CB 0.403 32.886 32.500 -0.028 0.000 0.838 50 K HN 0.798 nan 8.250 nan 0.000 0.481 51 T N -2.474 112.052 114.554 -0.046 0.000 2.907 51 T HA 0.210 4.559 4.350 -0.002 0.000 0.290 51 T C 0.786 175.468 174.700 -0.029 0.000 1.066 51 T CA -0.897 61.184 62.100 -0.032 0.000 1.012 51 T CB 2.323 71.177 68.868 -0.023 0.000 1.184 51 T HN 0.063 nan 8.240 nan 0.000 0.522 52 E N 0.268 120.456 120.200 -0.020 0.000 2.153 52 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 52 E C 2.211 178.799 176.600 -0.020 0.000 0.988 52 E CA 1.194 57.585 56.400 -0.015 0.000 0.811 52 E CB -0.471 29.219 29.700 -0.016 0.000 0.746 52 E HN 0.761 nan 8.360 nan 0.000 0.466 53 A N 1.202 124.009 122.820 -0.021 0.000 1.902 53 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 53 A C 1.905 179.477 177.584 -0.020 0.000 1.181 53 A CA 1.658 53.684 52.037 -0.019 0.000 0.623 53 A CB -0.456 18.535 19.000 -0.015 0.000 0.818 53 A HN 0.325 nan 8.150 nan 0.000 0.443 54 E N -0.713 119.472 120.200 -0.026 0.000 2.106 54 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 54 E C 2.080 178.654 176.600 -0.044 0.000 0.984 54 E CA 1.246 57.627 56.400 -0.031 0.000 0.806 54 E CB -0.265 29.408 29.700 -0.045 0.000 0.750 54 E HN 0.677 nan 8.360 nan 0.000 0.458 55 M N 0.687 120.256 119.600 -0.050 0.000 2.099 55 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 55 M C 2.137 178.406 176.300 -0.052 0.000 1.067 55 M CA 1.465 56.730 55.300 -0.057 0.000 1.124 55 M CB -0.166 32.427 32.600 -0.012 0.000 1.353 55 M HN -0.075 nan 8.290 nan 0.000 0.410 56 K N 0.292 120.671 120.400 -0.035 0.000 2.147 56 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 56 K C 1.918 178.502 176.600 -0.027 0.000 1.049 56 K CA 1.357 57.624 56.287 -0.033 0.000 0.936 56 K CB -0.192 32.291 32.500 -0.028 0.000 0.722 56 K HN 0.299 nan 8.250 nan 0.000 0.446 57 A N 0.930 123.738 122.820 -0.020 0.000 2.123 57 A HA -0.007 4.313 4.320 -0.002 0.000 0.214 57 A C 1.120 178.705 177.584 0.003 0.000 1.152 57 A CA 0.146 52.179 52.037 -0.007 0.000 0.728 57 A CB 0.057 19.057 19.000 0.000 0.000 0.814 57 A HN 0.153 nan 8.150 nan 0.000 0.464 58 S N 0.033 115.729 115.700 -0.007 0.000 2.465 58 S HA 0.147 4.616 4.470 -0.002 0.000 0.280 58 S C 0.991 175.600 174.600 0.016 0.000 1.232 58 S CA -0.041 58.169 58.200 0.016 0.000 1.066 58 S CB 0.680 63.875 63.200 -0.008 0.000 0.929 58 S HN 0.455 nan 8.310 nan 0.000 0.494 59 E N 3.723 123.951 120.200 0.047 0.000 2.107 59 E HA -0.083 4.267 4.350 -0.002 0.000 0.191 59 E C 1.154 177.799 176.600 0.075 0.000 0.982 59 E CA 1.574 58.002 56.400 0.047 0.000 0.809 59 E CB -0.024 29.706 29.700 0.050 0.000 0.756 59 E HN 0.756 nan 8.360 nan 0.000 0.459 60 D N -0.112 120.369 120.400 0.135 0.000 2.144 60 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 60 D C 1.897 178.340 176.300 0.240 0.000 0.978 60 D CA 0.648 54.788 54.000 0.232 0.000 0.833 60 D CB -0.131 40.869 40.800 0.333 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.470 61 L N 1.369 122.590 121.223 -0.004 0.000 2.093 61 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 61 L C 2.095 178.843 176.870 -0.203 0.000 1.085 61 L CA 1.688 56.243 54.840 -0.475 0.000 0.755 61 L CB -0.400 41.269 42.059 -0.651 0.000 0.904 61 L HN -0.176 nan 8.230 nan 0.000 0.435 62 K N -0.481 119.872 120.400 -0.079 0.000 2.057 62 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 62 K C 2.087 178.694 176.600 0.012 0.000 1.049 62 K CA 1.494 57.764 56.287 -0.029 0.000 0.931 62 K CB -0.017 32.477 32.500 -0.009 0.000 0.714 62 K HN 0.316 nan 8.250 nan 0.000 0.440 63 K N -0.756 119.675 120.400 0.051 0.000 2.097 63 K HA -0.197 4.122 4.320 -0.002 0.000 0.205 63 K C 2.157 178.818 176.600 0.101 0.000 1.050 63 K CA 1.603 57.937 56.287 0.079 0.000 0.938 63 K CB -0.283 32.278 32.500 0.101 0.000 0.718 63 K HN 0.310 nan 8.250 nan 0.000 0.442 64 H N 0.381 119.464 119.070 0.022 0.000 2.357 64 H HA -0.041 4.513 4.556 -0.002 0.000 0.301 64 H C 1.988 177.295 175.328 -0.036 0.000 1.082 64 H CA 1.886 57.942 56.048 0.015 0.000 1.342 64 H CB -0.408 29.362 29.762 0.013 0.000 1.389 64 H HN 0.216 nan 8.280 nan 0.000 0.511 65 G N -0.166 108.547 108.800 -0.145 0.000 2.422 65 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 65 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 65 G C 1.798 176.729 174.900 0.052 0.000 1.146 65 G CA 1.048 46.149 45.100 0.002 0.000 0.769 65 G HN 0.390 nan 8.290 nan 0.000 0.547 66 V N 0.802 120.732 119.914 0.027 0.000 2.358 66 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 66 V C 3.128 179.248 176.094 0.043 0.000 1.047 66 V CA 2.260 64.585 62.300 0.041 0.000 1.035 66 V CB -0.743 31.102 31.823 0.037 0.000 0.658 66 V HN 0.367 nan 8.190 nan 0.000 0.452 67 T N 0.003 114.568 114.554 0.018 0.000 2.746 67 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 67 T C 1.943 176.663 174.700 0.033 0.000 1.039 67 T CA 1.663 63.781 62.100 0.031 0.000 1.142 67 T CB -0.160 68.733 68.868 0.042 0.000 0.866 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 V N 1.499 121.403 119.914 -0.016 0.000 2.307 68 V HA -0.080 4.040 4.120 -0.002 0.000 0.245 68 V C 2.503 178.666 176.094 0.114 0.000 1.045 68 V CA 1.420 63.761 62.300 0.068 0.000 1.024 68 V CB -0.645 31.270 31.823 0.153 0.000 0.651 68 V HN 0.434 nan 8.190 nan 0.000 0.449 69 L N -0.267 121.045 121.223 0.148 0.000 2.131 69 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 69 L C 2.602 179.625 176.870 0.256 0.000 1.092 69 L CA 1.779 56.758 54.840 0.231 0.000 0.759 69 L CB -0.964 41.211 42.059 0.193 0.000 0.903 69 L HN 0.388 nan 8.230 nan 0.000 0.435 70 T N -0.065 114.583 114.554 0.156 0.000 2.777 70 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 70 T C 2.022 176.778 174.700 0.093 0.000 1.040 70 T CA 1.287 63.469 62.100 0.136 0.000 1.141 70 T CB -0.144 68.778 68.868 0.090 0.000 0.868 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 A N 1.257 124.117 122.820 0.066 0.000 1.898 71 A HA 0.027 4.346 4.320 -0.002 0.000 0.216 71 A C 2.222 179.772 177.584 -0.056 0.000 1.181 71 A CA 1.140 53.191 52.037 0.024 0.000 0.620 71 A CB -0.767 18.262 19.000 0.048 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.181 121.351 121.223 -0.088 0.000 2.083 72 L HA -0.003 4.336 4.340 -0.002 0.000 0.209 72 L C 2.328 178.956 176.870 -0.403 0.000 1.083 72 L CA 2.205 56.871 54.840 -0.290 0.000 0.752 72 L CB -0.985 40.912 42.059 -0.269 0.000 0.899 72 L HN 0.292 nan 8.230 nan 0.000 0.433 73 G N -1.141 107.527 108.800 -0.220 0.000 2.402 73 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 73 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 73 G C 1.609 176.384 174.900 -0.208 0.000 1.162 73 G CA 0.709 45.627 45.100 -0.302 0.000 0.777 73 G HN 0.614 nan 8.290 nan 0.000 0.539 74 A N 0.695 123.463 122.820 -0.088 0.000 1.902 74 A HA 0.041 4.360 4.320 -0.002 0.000 0.217 74 A C 2.392 179.920 177.584 -0.094 0.000 1.181 74 A CA 1.276 53.278 52.037 -0.060 0.000 0.623 74 A CB -0.333 18.658 19.000 -0.015 0.000 0.818 74 A HN 0.383 nan 8.150 nan 0.000 0.443 75 I N -0.403 120.090 120.570 -0.130 0.000 2.202 75 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 75 I C 2.340 178.388 176.117 -0.115 0.000 1.091 75 I CA 1.056 62.297 61.300 -0.097 0.000 1.368 75 I CB -0.308 37.590 38.000 -0.171 0.000 1.058 75 I HN 0.282 nan 8.210 nan 0.000 0.410 76 L N 0.452 121.527 121.223 -0.247 0.000 2.079 76 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 76 L C 2.330 179.042 176.870 -0.264 0.000 1.081 76 L CA 1.487 56.194 54.840 -0.222 0.000 0.752 76 L CB -0.570 41.225 42.059 -0.440 0.000 0.896 76 L HN 0.207 nan 8.230 nan 0.000 0.433 77 K N -0.331 119.928 120.400 -0.235 0.000 2.439 77 K HA -0.084 4.235 4.320 -0.002 0.000 0.197 77 K C 1.709 178.171 176.600 -0.230 0.000 1.041 77 K CA 0.467 56.637 56.287 -0.194 0.000 0.970 77 K CB 0.119 32.555 32.500 -0.107 0.000 0.773 77 K HN 0.110 nan 8.250 nan 0.000 0.479 78 K N 0.881 121.149 120.400 -0.220 0.000 2.418 78 K HA 0.012 4.331 4.320 -0.002 0.000 0.195 78 K C 0.046 176.444 176.600 -0.337 0.000 1.035 78 K CA 0.351 56.529 56.287 -0.182 0.000 1.003 78 K CB 0.125 32.595 32.500 -0.049 0.000 0.793 78 K HN 0.050 nan 8.250 nan 0.000 0.494 79 K N -0.048 119.904 120.400 -0.746 0.000 3.156 79 K HA -0.266 4.053 4.320 -0.002 0.000 0.266 79 K C 0.700 176.769 176.600 -0.885 0.000 0.966 79 K CA 0.320 55.612 56.287 -1.658 0.000 0.719 79 K CB -1.749 29.910 32.500 -1.402 0.000 1.333 79 K HN 0.511 nan 8.250 nan 0.000 0.468 80 G N -0.570 107.974 108.800 -0.427 0.000 2.279 80 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.223 80 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.223 80 G C -0.138 174.349 174.900 -0.688 0.000 1.015 80 G CA 0.148 45.049 45.100 -0.333 0.000 0.621 80 G HN 0.520 nan 8.290 nan 0.000 0.506 81 H N 1.644 120.501 119.070 -0.354 0.000 2.640 81 H HA 0.449 5.004 4.556 -0.001 0.000 0.220 81 H C 1.288 176.517 175.328 -0.165 0.000 1.852 81 H CA 0.475 56.374 56.048 -0.248 0.000 1.275 81 H CB -0.567 29.099 29.762 -0.159 0.000 1.675 81 H HN 0.768 nan 8.280 nan 0.000 0.523 82 H N -0.740 118.350 119.070 0.034 0.000 2.486 82 H HA 0.130 4.685 4.556 -0.002 0.000 0.284 82 H C 1.177 176.529 175.328 0.040 0.000 1.103 82 H CA -0.038 56.029 56.048 0.031 0.000 1.089 82 H CB 0.599 30.381 29.762 0.034 0.000 1.603 82 H HN 0.352 nan 8.280 nan 0.000 0.557 83 E N 2.611 122.926 120.200 0.191 0.000 2.070 83 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 83 E C 2.332 179.002 176.600 0.117 0.000 1.004 83 E CA 2.101 58.592 56.400 0.153 0.000 0.805 83 E CB -0.224 29.523 29.700 0.078 0.000 0.744 83 E HN 0.550 nan 8.360 nan 0.000 0.451 84 A N 0.184 123.061 122.820 0.095 0.000 1.898 84 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 84 A C 2.053 179.683 177.584 0.075 0.000 1.181 84 A CA 1.746 53.826 52.037 0.072 0.000 0.620 84 A CB -0.594 18.439 19.000 0.054 0.000 0.819 84 A HN 0.266 nan 8.150 nan 0.000 0.442 85 E N -0.398 119.856 120.200 0.089 0.000 2.150 85 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 85 E C 1.718 178.363 176.600 0.075 0.000 0.985 85 E CA 0.633 57.079 56.400 0.076 0.000 0.814 85 E CB -0.279 29.464 29.700 0.071 0.000 0.752 85 E HN 0.452 nan 8.360 nan 0.000 0.466 86 L N 0.790 122.062 121.223 0.081 0.000 2.156 86 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 86 L C 1.782 178.687 176.870 0.059 0.000 1.095 86 L CA 1.486 56.358 54.840 0.053 0.000 0.770 86 L CB -0.271 41.804 42.059 0.027 0.000 0.914 86 L HN -0.007 nan 8.230 nan 0.000 0.439 87 K N -0.056 120.384 120.400 0.067 0.000 2.000 87 K HA -0.196 4.123 4.320 -0.002 0.000 0.218 87 K C -0.378 176.268 176.600 0.076 0.000 1.053 87 K CA 2.160 58.487 56.287 0.066 0.000 0.946 87 K CB -1.500 31.035 32.500 0.059 0.000 0.723 87 K HN 0.325 nan 8.250 nan 0.000 0.446 88 P HA -0.159 nan 4.420 nan 0.000 0.219 88 P C 1.491 178.870 177.300 0.131 0.000 1.150 88 P CA 1.068 64.222 63.100 0.089 0.000 0.814 88 P CB 0.092 31.842 31.700 0.083 0.000 0.787 89 L N 0.494 121.797 121.223 0.133 0.000 2.027 89 L HA -0.024 4.315 4.340 -0.002 0.000 0.206 89 L C 2.611 179.602 176.870 0.202 0.000 1.074 89 L CA 2.077 57.015 54.840 0.162 0.000 0.745 89 L CB -1.544 40.562 42.059 0.079 0.000 0.898 89 L HN -0.090 nan 8.230 nan 0.000 0.433 90 A N -1.130 121.777 122.820 0.145 0.000 1.933 90 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 90 A C 2.316 180.049 177.584 0.248 0.000 1.175 90 A CA 1.867 54.040 52.037 0.226 0.000 0.628 90 A CB -0.699 18.389 19.000 0.147 0.000 0.814 90 A HN 0.664 nan 8.150 nan 0.000 0.444 91 Q N 0.304 120.189 119.800 0.143 0.000 2.046 91 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 91 Q C 2.284 178.283 176.000 -0.002 0.000 0.975 91 Q CA 2.324 58.161 55.803 0.056 0.000 0.836 91 Q CB -0.222 28.536 28.738 0.034 0.000 0.896 91 Q HN 0.771 nan 8.270 nan 0.000 0.428 92 S N -0.656 115.078 115.700 0.057 0.000 2.383 92 S HA -0.186 4.283 4.470 -0.002 0.000 0.227 92 S C 1.507 175.965 174.600 -0.237 0.000 1.026 92 S CA 1.377 59.512 58.200 -0.107 0.000 0.981 92 S CB -0.562 62.657 63.200 0.032 0.000 0.818 92 S HN 0.537 nan 8.310 nan 0.000 0.472 93 H N 1.422 120.512 119.070 0.034 0.000 2.502 93 H HA 0.473 5.028 4.556 -0.002 0.000 0.283 93 H C 2.296 177.502 175.328 -0.203 0.000 1.015 93 H CA 0.903 57.021 56.048 0.117 0.000 1.298 93 H CB -0.363 29.589 29.762 0.317 0.000 1.411 93 H HN 0.595 nan 8.280 nan 0.000 0.556 94 A N -0.530 122.117 122.820 -0.289 0.000 1.924 94 A HA -0.014 4.305 4.320 -0.002 0.000 0.211 94 A C 2.106 179.191 177.584 -0.831 0.000 1.198 94 A CA 1.427 52.873 52.037 -0.986 0.000 0.657 94 A CB -0.230 18.273 19.000 -0.827 0.000 0.852 94 A HN 0.360 nan 8.150 nan 0.000 0.454 95 T N -1.083 113.205 114.554 -0.443 0.000 3.033 95 T HA 0.075 4.424 4.350 -0.002 0.000 0.248 95 T C 1.922 176.432 174.700 -0.317 0.000 1.040 95 T CA 1.257 63.157 62.100 -0.333 0.000 1.133 95 T CB 0.144 68.890 68.868 -0.204 0.000 0.895 95 T HN 0.451 nan 8.240 nan 0.000 0.465 96 K N 0.006 120.170 120.400 -0.393 0.000 2.121 96 K HA 0.014 4.333 4.320 -0.002 0.000 0.203 96 K C 2.097 178.459 176.600 -0.397 0.000 1.041 96 K CA 0.506 56.537 56.287 -0.427 0.000 0.969 96 K CB 0.145 32.295 32.500 -0.583 0.000 0.799 96 K HN 0.278 nan 8.250 nan 0.000 0.456 97 H N 0.590 119.511 119.070 -0.250 0.000 2.497 97 H HA 0.137 4.692 4.556 -0.002 0.000 0.282 97 H C -0.033 175.153 175.328 -0.238 0.000 1.003 97 H CA 0.596 56.489 56.048 -0.260 0.000 1.307 97 H CB 0.240 29.788 29.762 -0.356 0.000 1.437 97 H HN 0.014 nan 8.280 nan 0.000 0.544 98 K N 0.679 120.924 120.400 -0.258 0.000 3.939 98 K HA -0.106 4.213 4.320 -0.002 0.000 0.281 98 K C -1.153 175.369 176.600 -0.131 0.000 0.981 98 K CA 0.155 56.219 56.287 -0.371 0.000 0.833 98 K CB -1.429 30.947 32.500 -0.207 0.000 1.501 98 K HN 0.206 nan 8.250 nan 0.000 0.445 99 I N 1.390 121.933 120.570 -0.045 0.000 2.312 99 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 99 I C -1.904 174.384 176.117 0.286 0.000 1.008 99 I CA -2.825 58.574 61.300 0.164 0.000 1.226 99 I CB 0.832 39.044 38.000 0.353 0.000 1.371 99 I HN 0.011 nan 8.210 nan 0.000 0.468 100 P HA 0.198 nan 4.420 nan 0.000 0.271 100 P C 1.349 178.693 177.300 0.073 0.000 1.218 100 P CA -0.373 62.731 63.100 0.006 0.000 0.780 100 P CB 1.080 32.569 31.700 -0.351 0.000 0.901 101 I N 2.155 122.783 120.570 0.096 0.000 2.315 101 I HA -0.256 3.914 4.170 -0.002 0.000 0.251 101 I C 2.048 178.116 176.117 -0.081 0.000 1.125 101 I CA 1.819 63.117 61.300 -0.004 0.000 1.392 101 I CB -0.987 36.977 38.000 -0.060 0.000 1.065 101 I HN 0.580 nan 8.210 nan 0.000 0.424 102 K N 0.403 120.714 120.400 -0.148 0.000 2.103 102 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 102 K C 2.209 178.523 176.600 -0.477 0.000 1.048 102 K CA 1.622 57.721 56.287 -0.313 0.000 0.930 102 K CB -0.156 32.177 32.500 -0.278 0.000 0.716 102 K HN 0.146 nan 8.250 nan 0.000 0.444 103 Y N 0.996 121.071 120.300 -0.375 0.000 2.373 103 Y HA -0.056 4.493 4.550 -0.002 0.000 0.293 103 Y C 1.946 177.829 175.900 -0.028 0.000 1.129 103 Y CA 0.480 58.467 58.100 -0.189 0.000 1.226 103 Y CB -0.326 38.203 38.460 0.115 0.000 1.000 103 Y HN 0.037 nan 8.280 nan 0.000 0.549 104 L N -0.595 120.713 121.223 0.142 0.000 2.141 104 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 104 L C 2.086 179.011 176.870 0.092 0.000 1.094 104 L CA 1.219 56.145 54.840 0.142 0.000 0.763 104 L CB -0.438 41.661 42.059 0.066 0.000 0.908 104 L HN 0.187 nan 8.230 nan 0.000 0.437 105 E N -0.151 120.035 120.200 -0.023 0.000 2.072 105 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 105 E C 2.154 178.828 176.600 0.123 0.000 0.985 105 E CA 1.021 57.420 56.400 -0.002 0.000 0.801 105 E CB -0.030 29.609 29.700 -0.102 0.000 0.750 105 E HN 0.299 nan 8.360 nan 0.000 0.452 106 F N 0.716 120.661 119.950 -0.008 0.000 2.134 106 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 106 F C 2.271 178.079 175.800 0.012 0.000 1.097 106 F CA 0.611 58.551 58.000 -0.101 0.000 1.264 106 F CB -0.703 38.097 39.000 -0.332 0.000 1.001 106 F HN 0.031 nan 8.300 nan 0.000 0.479 107 I N -1.014 119.690 120.570 0.224 0.000 2.546 107 I HA -0.228 3.942 4.170 -0.002 0.000 0.255 107 I C 2.168 178.332 176.117 0.078 0.000 1.163 107 I CA 0.795 62.151 61.300 0.092 0.000 1.457 107 I CB -0.182 37.857 38.000 0.064 0.000 1.092 107 I HN -0.024 nan 8.210 nan 0.000 0.434 108 S N 0.299 116.074 115.700 0.125 0.000 2.383 108 S HA -0.232 4.237 4.470 -0.002 0.000 0.227 108 S C 1.830 176.508 174.600 0.129 0.000 1.026 108 S CA 1.483 59.754 58.200 0.118 0.000 0.981 108 S CB -0.222 63.056 63.200 0.130 0.000 0.818 108 S HN 0.553 nan 8.310 nan 0.000 0.472 109 E N 1.316 121.608 120.200 0.154 0.000 2.072 109 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 109 E C 2.118 178.804 176.600 0.144 0.000 0.985 109 E CA 0.930 57.428 56.400 0.163 0.000 0.801 109 E CB -0.231 29.590 29.700 0.203 0.000 0.750 109 E HN 0.463 nan 8.360 nan 0.000 0.452 110 A N 1.212 124.091 122.820 0.099 0.000 1.902 110 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 110 A C 2.162 179.784 177.584 0.063 0.000 1.181 110 A CA 1.276 53.336 52.037 0.039 0.000 0.623 110 A CB -0.597 18.364 19.000 -0.065 0.000 0.818 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 I N -0.387 120.212 120.570 0.048 0.000 2.142 111 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 111 I C 2.344 178.506 176.117 0.075 0.000 1.078 111 I CA 1.463 62.797 61.300 0.056 0.000 1.343 111 I CB -0.351 37.694 38.000 0.075 0.000 1.046 111 I HN 0.302 nan 8.210 nan 0.000 0.405 112 I N 0.056 120.711 120.570 0.142 0.000 2.208 112 I HA -0.369 3.800 4.170 -0.002 0.000 0.245 112 I C 2.672 178.901 176.117 0.187 0.000 1.097 112 I CA 1.739 63.171 61.300 0.220 0.000 1.363 112 I CB -0.589 37.583 38.000 0.287 0.000 1.051 112 I HN 0.324 nan 8.210 nan 0.000 0.413 113 H N 0.542 119.667 119.070 0.091 0.000 2.319 113 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 113 H C 2.144 177.504 175.328 0.052 0.000 1.092 113 H CA 2.152 58.249 56.048 0.083 0.000 1.302 113 H CB -0.067 29.717 29.762 0.037 0.000 1.373 113 H HN 0.048 nan 8.280 nan 0.000 0.497 114 V N 0.691 120.645 119.914 0.067 0.000 2.427 114 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 114 V C 2.628 178.643 176.094 -0.133 0.000 1.051 114 V CA 1.699 63.977 62.300 -0.036 0.000 1.048 114 V CB -0.522 31.304 31.823 0.005 0.000 0.666 114 V HN 0.437 nan 8.190 nan 0.000 0.456 115 L N -0.518 120.587 121.223 -0.197 0.000 2.093 115 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 115 L C 2.583 179.210 176.870 -0.405 0.000 1.085 115 L CA 1.979 56.576 54.840 -0.404 0.000 0.755 115 L CB -0.830 40.610 42.059 -1.032 0.000 0.904 115 L HN 0.455 nan 8.230 nan 0.000 0.435 116 H N -0.146 118.739 119.070 -0.309 0.000 2.387 116 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 116 H C 2.366 177.644 175.328 -0.082 0.000 1.090 116 H CA 1.830 57.907 56.048 0.048 0.000 1.332 116 H CB 0.197 30.038 29.762 0.131 0.000 1.386 116 H HN 0.127 nan 8.280 nan 0.000 0.516 117 S N -0.022 115.534 115.700 -0.239 0.000 2.357 117 S HA -0.024 4.445 4.470 -0.002 0.000 0.221 117 S C 2.060 176.481 174.600 -0.297 0.000 1.031 117 S CA 0.961 58.986 58.200 -0.292 0.000 0.982 117 S CB 0.018 63.050 63.200 -0.279 0.000 0.853 117 S HN 0.440 nan 8.310 nan 0.000 0.458 118 R N 0.194 120.482 120.500 -0.353 0.000 2.161 118 R HA 0.096 4.435 4.340 -0.002 0.000 0.213 118 R C 0.166 176.027 176.300 -0.731 0.000 1.055 118 R CA 0.801 56.564 56.100 -0.561 0.000 0.996 118 R CB 0.035 29.890 30.300 -0.743 0.000 0.901 118 R HN 0.465 nan 8.270 nan 0.000 0.456 119 H N -0.172 118.829 119.070 -0.114 0.000 2.624 119 H HA 0.178 4.733 4.556 -0.002 0.000 0.233 119 H C -1.874 173.460 175.328 0.011 0.000 1.376 119 H CA -1.619 54.397 56.048 -0.054 0.000 1.137 119 H CB 0.989 30.716 29.762 -0.058 0.000 1.867 119 H HN 0.085 nan 8.280 nan 0.000 0.547 120 P HA -0.142 nan 4.420 nan 0.000 0.217 120 P C 1.721 179.075 177.300 0.091 0.000 1.148 120 P CA 1.335 64.439 63.100 0.006 0.000 0.828 120 P CB 0.004 31.630 31.700 -0.123 0.000 0.783 121 G N -0.458 108.394 108.800 0.088 0.000 2.484 121 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 121 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 121 G C 1.356 176.345 174.900 0.149 0.000 1.130 121 G CA 0.312 45.470 45.100 0.098 0.000 0.784 121 G HN 0.272 nan 8.290 nan 0.000 0.543 122 N N -0.771 118.053 118.700 0.206 0.000 2.235 122 N HA 0.170 4.909 4.740 -0.002 0.000 0.231 122 N C -0.936 174.789 175.510 0.357 0.000 1.177 122 N CA -0.281 52.924 53.050 0.258 0.000 0.874 122 N CB 0.815 39.415 38.487 0.188 0.000 1.097 122 N HN 0.192 nan 8.380 nan 0.000 0.518 123 F N 0.942 120.958 119.950 0.110 0.000 2.566 123 F HA 0.440 4.966 4.527 -0.002 0.000 0.347 123 F C 0.815 176.685 175.800 0.118 0.000 1.515 123 F CA -0.927 57.145 58.000 0.119 0.000 1.103 123 F CB 0.152 39.237 39.000 0.142 0.000 1.385 123 F HN -0.165 nan 8.300 nan 0.000 0.560 124 G N 0.432 109.249 108.800 0.028 0.000 2.588 124 G HA2 0.387 4.346 3.960 -0.002 0.000 0.278 124 G HA3 0.387 4.346 3.960 -0.002 0.000 0.278 124 G C 1.102 175.926 174.900 -0.127 0.000 1.307 124 G CA -0.020 45.074 45.100 -0.009 0.000 1.016 124 G HN 0.500 nan 8.290 nan 0.000 0.503 125 A N -0.391 122.380 122.820 -0.081 0.000 1.884 125 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 125 A C 2.027 179.524 177.584 -0.144 0.000 1.197 125 A CA 2.419 54.390 52.037 -0.110 0.000 0.637 125 A CB -0.646 18.318 19.000 -0.060 0.000 0.827 125 A HN 0.568 nan 8.150 nan 0.000 0.450 126 D N -0.157 120.179 120.400 -0.106 0.000 2.117 126 D HA -0.061 4.578 4.640 -0.002 0.000 0.197 126 D C 2.245 178.465 176.300 -0.133 0.000 0.987 126 D CA 1.577 55.518 54.000 -0.099 0.000 0.829 126 D CB -0.495 40.269 40.800 -0.061 0.000 0.961 126 D HN 0.458 nan 8.370 nan 0.000 0.460 127 A N 0.799 123.527 122.820 -0.154 0.000 1.930 127 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 127 A C 2.149 179.506 177.584 -0.379 0.000 1.175 127 A CA 1.635 53.575 52.037 -0.161 0.000 0.627 127 A CB -0.647 18.321 19.000 -0.054 0.000 0.815 127 A HN 0.232 nan 8.150 nan 0.000 0.443 128 Q N -0.613 118.769 119.800 -0.698 0.000 2.119 128 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 128 Q C 2.008 177.833 176.000 -0.291 0.000 0.972 128 Q CA 1.436 56.743 55.803 -0.826 0.000 0.847 128 Q CB -0.470 27.816 28.738 -0.754 0.000 0.903 128 Q HN 0.578 nan 8.270 nan 0.000 0.433 129 G N 0.229 108.899 108.800 -0.216 0.000 2.418 129 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 129 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 129 G C 1.427 176.257 174.900 -0.117 0.000 1.158 129 G CA 0.784 45.806 45.100 -0.129 0.000 0.771 129 G HN 0.480 nan 8.290 nan 0.000 0.545 130 A N 0.240 122.985 122.820 -0.127 0.000 1.898 130 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 130 A C 2.303 179.823 177.584 -0.107 0.000 1.181 130 A CA 2.191 54.148 52.037 -0.135 0.000 0.620 130 A CB -0.344 18.593 19.000 -0.106 0.000 0.819 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 M N 0.523 120.115 119.600 -0.014 0.000 2.132 131 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 131 M C 1.673 178.004 176.300 0.052 0.000 1.065 131 M CA 2.136 57.489 55.300 0.090 0.000 1.122 131 M CB -0.838 31.959 32.600 0.328 0.000 1.365 131 M HN 0.501 nan 8.290 nan 0.000 0.411 132 N N 0.017 118.734 118.700 0.029 0.000 2.120 132 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 132 N C 1.719 177.223 175.510 -0.010 0.000 1.024 132 N CA 1.724 54.791 53.050 0.027 0.000 0.852 132 N CB -0.203 38.288 38.487 0.008 0.000 1.003 132 N HN 0.477 nan 8.380 nan 0.000 0.424 133 K N -0.471 119.890 120.400 -0.064 0.000 2.057 133 K HA -0.015 4.304 4.320 -0.002 0.000 0.207 133 K C 1.828 178.363 176.600 -0.109 0.000 1.049 133 K CA 1.168 57.395 56.287 -0.100 0.000 0.931 133 K CB -0.236 32.166 32.500 -0.164 0.000 0.714 133 K HN 0.269 nan 8.250 nan 0.000 0.440 134 A N 0.909 123.641 122.820 -0.148 0.000 1.930 134 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 134 A C 2.010 179.631 177.584 0.063 0.000 1.175 134 A CA 1.109 53.082 52.037 -0.107 0.000 0.627 134 A CB -0.437 18.491 19.000 -0.119 0.000 0.815 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 L N -0.836 120.423 121.223 0.060 0.000 2.179 135 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 135 L C 2.455 179.421 176.870 0.161 0.000 1.096 135 L CA 1.074 55.994 54.840 0.133 0.000 0.779 135 L CB -0.491 41.631 42.059 0.105 0.000 0.922 135 L HN 0.449 nan 8.230 nan 0.000 0.443 136 E N 0.134 120.380 120.200 0.077 0.000 2.106 136 E HA -0.227 4.123 4.350 -0.002 0.000 0.192 136 E C 2.095 178.720 176.600 0.041 0.000 0.984 136 E CA 0.881 57.306 56.400 0.042 0.000 0.806 136 E CB -0.072 29.633 29.700 0.009 0.000 0.750 136 E HN 0.261 nan 8.360 nan 0.000 0.458 137 L N 0.795 122.063 121.223 0.074 0.000 2.027 137 L HA -0.144 4.196 4.340 -0.002 0.000 0.206 137 L C 2.143 179.098 176.870 0.141 0.000 1.074 137 L CA 1.482 56.387 54.840 0.108 0.000 0.745 137 L CB -0.590 41.565 42.059 0.160 0.000 0.898 137 L HN 0.051 nan 8.230 nan 0.000 0.433 138 F N 0.746 120.703 119.950 0.011 0.000 2.069 138 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 138 F C 2.541 178.271 175.800 -0.118 0.000 1.113 138 F CA 1.933 59.874 58.000 -0.098 0.000 1.214 138 F CB -0.444 38.491 39.000 -0.110 0.000 0.978 138 F HN 0.033 nan 8.300 nan 0.000 0.474 139 R N 0.370 120.699 120.500 -0.285 0.000 2.096 139 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 139 R C 2.404 178.515 176.300 -0.315 0.000 1.127 139 R CA 1.550 57.408 56.100 -0.403 0.000 0.968 139 R CB -0.538 29.669 30.300 -0.155 0.000 0.861 139 R HN 0.368 nan 8.270 nan 0.000 0.440 140 K N 1.017 121.314 120.400 -0.171 0.000 2.026 140 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 140 K C 1.159 177.677 176.600 -0.137 0.000 1.048 140 K CA 1.917 58.132 56.287 -0.120 0.000 0.929 140 K CB 0.043 32.513 32.500 -0.050 0.000 0.713 140 K HN -0.016 nan 8.250 nan 0.000 0.439 141 D N 0.827 121.152 120.400 -0.126 0.000 2.149 141 D HA -0.098 4.541 4.640 -0.002 0.000 0.201 141 D C 1.938 178.113 176.300 -0.207 0.000 0.972 141 D CA 0.648 54.593 54.000 -0.091 0.000 0.835 141 D CB 0.022 40.858 40.800 0.062 0.000 0.966 141 D HN 0.199 nan 8.370 nan 0.000 0.476 142 I N 1.095 121.412 120.570 -0.421 0.000 2.315 142 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 142 I C 2.335 178.123 176.117 -0.549 0.000 1.117 142 I CA 0.595 61.563 61.300 -0.552 0.000 1.404 142 I CB -0.950 36.514 38.000 -0.893 0.000 1.071 142 I HN -0.118 nan 8.210 nan 0.000 0.419 143 A N 0.860 123.409 122.820 -0.452 0.000 1.902 143 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 143 A C 2.574 180.096 177.584 -0.102 0.000 1.181 143 A CA 1.914 53.774 52.037 -0.296 0.000 0.623 143 A CB -0.726 18.155 19.000 -0.197 0.000 0.818 143 A HN 0.409 nan 8.150 nan 0.000 0.443 144 A N -0.293 122.472 122.820 -0.092 0.000 1.902 144 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 144 A C 2.072 179.667 177.584 0.018 0.000 1.181 144 A CA 1.822 53.844 52.037 -0.026 0.000 0.623 144 A CB -0.324 18.660 19.000 -0.027 0.000 0.818 144 A HN 0.365 nan 8.150 nan 0.000 0.443 145 K N -0.980 119.425 120.400 0.009 0.000 2.097 145 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 145 K C 1.813 178.531 176.600 0.197 0.000 1.050 145 K CA 1.078 57.410 56.287 0.075 0.000 0.938 145 K CB -0.733 31.799 32.500 0.053 0.000 0.718 145 K HN 0.561 nan 8.250 nan 0.000 0.442 146 Y N 2.085 122.401 120.300 0.026 0.000 2.114 146 Y HA -0.209 4.339 4.550 -0.003 0.000 0.282 146 Y C 2.213 178.152 175.900 0.066 0.000 1.165 146 Y CA 1.066 59.220 58.100 0.091 0.000 1.148 146 Y CB -0.511 38.017 38.460 0.113 0.000 0.972 146 Y HN 0.093 nan 8.280 nan 0.000 0.504 147 K N -0.045 120.468 120.400 0.188 0.000 2.026 147 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 147 K C 1.956 178.597 176.600 0.068 0.000 1.048 147 K CA 1.771 58.110 56.287 0.086 0.000 0.929 147 K CB -0.278 32.249 32.500 0.045 0.000 0.713 147 K HN 0.402 nan 8.250 nan 0.000 0.439 148 E N 0.777 121.020 120.200 0.070 0.000 2.153 148 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 148 E C 1.787 178.418 176.600 0.053 0.000 0.988 148 E CA 0.865 57.295 56.400 0.051 0.000 0.811 148 E CB -0.042 29.687 29.700 0.048 0.000 0.746 148 E HN 0.250 nan 8.360 nan 0.000 0.466 149 L N -0.728 120.540 121.223 0.076 0.000 2.554 149 L HA 0.108 4.447 4.340 -0.002 0.000 0.226 149 L C 1.368 178.265 176.870 0.045 0.000 1.137 149 L CA 0.435 55.310 54.840 0.057 0.000 0.863 149 L CB 0.118 42.217 42.059 0.067 0.000 0.985 149 L HN 0.306 nan 8.230 nan 0.000 0.451 150 G N -0.730 108.104 108.800 0.056 0.000 2.131 150 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.223 150 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.223 150 G C -0.204 174.738 174.900 0.070 0.000 0.990 150 G CA -0.307 44.819 45.100 0.043 0.000 0.671 150 G HN 0.255 nan 8.290 nan 0.000 0.521 151 Y N 0.927 121.171 120.300 -0.092 0.000 2.334 151 Y HA 0.617 5.168 4.550 0.002 0.000 0.336 151 Y C 1.076 176.915 175.900 -0.101 0.000 0.960 151 Y CA -0.260 57.742 58.100 -0.163 0.000 1.164 151 Y CB 1.535 39.780 38.460 -0.360 0.000 1.155 151 Y HN 0.145 nan 8.280 nan 0.000 0.478 152 Q N 4.445 123.942 119.800 -0.504 0.000 2.062 152 Q HA 0.139 4.478 4.340 -0.002 0.000 0.196 152 Q C 1.210 176.846 176.000 -0.607 0.000 0.967 152 Q CA 0.832 56.393 55.803 -0.404 0.000 0.832 152 Q CB -0.236 28.343 28.738 -0.266 0.000 0.899 152 Q HN 1.036 nan 8.270 nan 0.000 0.442 153 G N 0.000 108.134 108.800 -1.110 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 44.591 45.100 -0.849 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925