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 1ha7_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 K N 3.985 124.326 120.400 -0.098 0.000 2.228 2 K HA 0.363 4.683 4.320 0.000 0.000 0.284 2 K C -0.925 175.618 176.600 -0.096 0.000 1.088 2 K CA 0.466 56.701 56.287 -0.087 0.000 0.941 2 K CB 0.232 32.683 32.500 -0.081 0.000 1.158 2 K HN 0.661 nan 8.250 nan 0.000 0.438 3 T N 1.014 115.516 114.554 -0.087 0.000 2.900 3 T HA 0.338 4.688 4.350 0.000 0.000 0.303 3 T C -2.336 172.313 174.700 -0.085 0.000 1.142 3 T CA -1.892 60.156 62.100 -0.088 0.000 1.007 3 T CB 1.745 70.554 68.868 -0.099 0.000 1.156 3 T HN 0.104 nan 8.240 nan 0.000 0.490 4 P HA -0.031 nan 4.420 nan 0.000 0.214 4 P C 1.754 178.987 177.300 -0.111 0.000 1.163 4 P CA 1.024 64.062 63.100 -0.102 0.000 0.889 4 P CB -0.011 31.611 31.700 -0.131 0.000 0.790 5 L N -1.659 119.481 121.223 -0.138 0.000 2.056 5 L HA -0.148 4.192 4.340 0.000 0.000 0.207 5 L C 2.319 179.144 176.870 -0.075 0.000 1.078 5 L CA 1.829 56.600 54.840 -0.115 0.000 0.749 5 L CB -1.618 40.366 42.059 -0.124 0.000 0.901 5 L HN 0.047 nan 8.230 nan 0.000 0.433 6 T N -0.935 113.574 114.554 -0.075 0.000 2.777 6 T HA -0.134 4.216 4.350 0.000 0.000 0.266 6 T C 1.810 176.476 174.700 -0.056 0.000 1.040 6 T CA 1.013 63.075 62.100 -0.062 0.000 1.141 6 T CB -0.072 68.755 68.868 -0.068 0.000 0.868 6 T HN 0.313 nan 8.240 nan 0.000 0.444 7 E N 1.086 121.251 120.200 -0.059 0.000 2.077 7 E HA -0.088 4.262 4.350 0.000 0.000 0.193 7 E C 2.638 179.212 176.600 -0.043 0.000 0.989 7 E CA 1.061 57.432 56.400 -0.049 0.000 0.800 7 E CB -0.272 29.399 29.700 -0.048 0.000 0.746 7 E HN 0.464 nan 8.360 nan 0.000 0.452 8 A N 1.200 123.991 122.820 -0.047 0.000 1.873 8 A HA -0.191 4.129 4.320 0.000 0.000 0.218 8 A C 2.583 180.145 177.584 -0.036 0.000 1.193 8 A CA 1.760 53.772 52.037 -0.041 0.000 0.629 8 A CB -0.876 18.095 19.000 -0.049 0.000 0.826 8 A HN 0.133 nan 8.150 nan 0.000 0.447 9 V N -0.159 119.732 119.914 -0.038 0.000 2.343 9 V HA -0.219 3.901 4.120 0.000 0.000 0.247 9 V C 2.804 178.874 176.094 -0.040 0.000 1.051 9 V CA 2.293 64.571 62.300 -0.037 0.000 1.036 9 V CB -0.860 30.941 31.823 -0.036 0.000 0.654 9 V HN 0.579 nan 8.190 nan 0.000 0.451 10 S N 0.145 115.821 115.700 -0.040 0.000 2.359 10 S HA -0.166 4.304 4.470 0.000 0.000 0.224 10 S C 1.870 176.449 174.600 -0.035 0.000 1.035 10 S CA 1.898 60.074 58.200 -0.039 0.000 1.018 10 S CB -0.380 62.797 63.200 -0.039 0.000 0.876 10 S HN 0.526 nan 8.310 nan 0.000 0.448 11 I N 1.737 122.289 120.570 -0.031 0.000 2.179 11 I HA -0.215 3.955 4.170 0.000 0.000 0.242 11 I C 2.768 178.870 176.117 -0.026 0.000 1.088 11 I CA 1.140 62.424 61.300 -0.025 0.000 1.357 11 I CB -0.654 37.333 38.000 -0.021 0.000 1.051 11 I HN 0.265 nan 8.210 nan 0.000 0.409 12 A N 0.688 123.492 122.820 -0.027 0.000 1.883 12 A HA -0.319 4.001 4.320 0.000 0.000 0.217 12 A C 2.040 179.596 177.584 -0.046 0.000 1.186 12 A CA 2.450 54.471 52.037 -0.028 0.000 0.624 12 A CB -0.822 18.163 19.000 -0.025 0.000 0.822 12 A HN 0.461 nan 8.150 nan 0.000 0.444 13 D N -0.601 119.765 120.400 -0.055 0.000 2.149 13 D HA -0.146 4.494 4.640 0.000 0.000 0.198 13 D C 2.171 178.439 176.300 -0.053 0.000 0.990 13 D CA 1.681 55.640 54.000 -0.068 0.000 0.839 13 D CB -0.194 40.568 40.800 -0.064 0.000 0.948 13 D HN 0.352 nan 8.370 nan 0.000 0.460 14 S N -0.814 114.862 115.700 -0.040 0.000 2.400 14 S HA -0.211 4.259 4.470 0.000 0.000 0.232 14 S C 1.630 176.214 174.600 -0.028 0.000 1.025 14 S CA 1.415 59.596 58.200 -0.031 0.000 0.993 14 S CB -0.263 62.921 63.200 -0.026 0.000 0.808 14 S HN 0.405 nan 8.310 nan 0.000 0.478 15 Q N -0.280 119.503 119.800 -0.027 0.000 2.319 15 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 15 Q C 1.132 177.117 176.000 -0.025 0.000 0.896 15 Q CA 0.280 56.072 55.803 -0.020 0.000 0.942 15 Q CB 0.259 28.991 28.738 -0.011 0.000 1.083 15 Q HN 0.612 nan 8.270 nan 0.000 0.510 16 G N 2.450 111.223 108.800 -0.044 0.000 2.273 16 G HA2 -0.334 3.626 3.960 0.000 0.000 0.280 16 G HA3 -0.334 3.626 3.960 0.000 0.000 0.280 16 G C -0.174 174.682 174.900 -0.073 0.000 1.047 16 G CA 0.648 45.710 45.100 -0.064 0.000 0.869 16 G HN 0.416 nan 8.290 nan 0.000 0.502 17 R N -1.753 118.706 120.500 -0.068 0.000 2.854 17 R HA 0.793 5.133 4.340 0.000 0.000 0.271 17 R C -0.260 176.004 176.300 -0.060 0.000 0.994 17 R CA -1.282 54.800 56.100 -0.030 0.000 0.945 17 R CB 1.124 31.450 30.300 0.043 0.000 1.194 17 R HN -0.019 nan 8.270 nan 0.000 0.476 18 F N 1.010 120.954 119.950 -0.010 0.000 2.490 18 F HA 0.181 4.708 4.527 0.000 0.000 0.336 18 F C 0.978 176.770 175.800 -0.015 0.000 1.178 18 F CA -0.231 57.762 58.000 -0.012 0.000 1.301 18 F CB 0.437 39.431 39.000 -0.010 0.000 1.175 18 F HN 0.189 nan 8.300 nan 0.000 0.593 19 L N 1.544 122.882 121.223 0.192 0.000 2.473 19 L HA 0.273 4.613 4.340 0.000 0.000 0.268 19 L C 0.373 177.295 176.870 0.087 0.000 1.215 19 L CA -0.016 54.879 54.840 0.092 0.000 0.823 19 L CB 0.519 42.612 42.059 0.057 0.000 1.099 19 L HN 0.817 nan 8.230 nan 0.000 0.483 20 S N -1.510 114.214 115.700 0.040 0.000 2.840 20 S HA 0.259 4.729 4.470 0.000 0.000 0.307 20 S C 0.736 175.337 174.600 0.002 0.000 1.180 20 S CA -0.087 58.128 58.200 0.025 0.000 0.846 20 S CB 1.093 64.311 63.200 0.031 0.000 1.233 20 S HN 0.628 nan 8.310 nan 0.000 0.548 21 S N 0.544 116.248 115.700 0.006 0.000 2.402 21 S HA -0.159 4.311 4.470 0.000 0.000 0.233 21 S C 1.663 176.263 174.600 -0.000 0.000 1.030 21 S CA 2.054 60.258 58.200 0.006 0.000 1.003 21 S CB -1.701 61.517 63.200 0.030 0.000 0.813 21 S HN 0.754 nan 8.310 nan 0.000 0.477 22 T N 2.447 117.004 114.554 0.005 0.000 2.622 22 T HA -0.101 4.249 4.350 0.000 0.000 0.266 22 T C 1.751 176.441 174.700 -0.017 0.000 1.047 22 T CA 1.954 64.056 62.100 0.004 0.000 1.159 22 T CB -0.580 68.291 68.868 0.006 0.000 0.863 22 T HN 0.543 nan 8.240 nan 0.000 0.422 23 E N 0.666 120.851 120.200 -0.026 0.000 2.153 23 E HA 0.015 4.365 4.350 0.000 0.000 0.194 23 E C 2.064 178.610 176.600 -0.092 0.000 0.988 23 E CA 0.592 56.966 56.400 -0.045 0.000 0.811 23 E CB -0.388 29.294 29.700 -0.030 0.000 0.746 23 E HN 0.507 nan 8.360 nan 0.000 0.466 24 I N 0.592 121.086 120.570 -0.127 0.000 2.394 24 I HA -0.284 3.886 4.170 0.000 0.000 0.251 24 I C 2.062 177.930 176.117 -0.415 0.000 1.136 24 I CA 1.119 62.243 61.300 -0.292 0.000 1.425 24 I CB -0.211 37.611 38.000 -0.296 0.000 1.079 24 I HN 0.157 nan 8.210 nan 0.000 0.425 25 Q N -0.009 119.704 119.800 -0.145 0.000 2.172 25 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 25 Q C 2.394 178.417 176.000 0.038 0.000 0.964 25 Q CA 1.076 56.907 55.803 0.046 0.000 0.855 25 Q CB 0.028 28.833 28.738 0.113 0.000 0.918 25 Q HN 0.370 nan 8.270 nan 0.000 0.444 26 V N 0.917 120.813 119.914 -0.029 0.000 2.343 26 V HA -0.280 3.840 4.120 0.000 0.000 0.247 26 V C 2.261 178.320 176.094 -0.059 0.000 1.051 26 V CA 1.849 64.130 62.300 -0.032 0.000 1.036 26 V CB -0.916 30.876 31.823 -0.052 0.000 0.654 26 V HN 0.394 nan 8.190 nan 0.000 0.451 27 A N -0.243 122.517 122.820 -0.101 0.000 1.877 27 A HA -0.186 4.134 4.320 0.000 0.000 0.216 27 A C 2.037 179.687 177.584 0.110 0.000 1.186 27 A CA 1.796 53.777 52.037 -0.093 0.000 0.620 27 A CB -0.718 18.282 19.000 -0.001 0.000 0.822 27 A HN 0.430 nan 8.150 nan 0.000 0.443 28 F N 0.510 120.547 119.950 0.144 0.000 2.091 28 F HA -0.107 4.420 4.527 0.000 0.000 0.299 28 F C 2.675 178.531 175.800 0.093 0.000 1.103 28 F CA 0.743 58.834 58.000 0.152 0.000 1.228 28 F CB -1.353 37.701 39.000 0.091 0.000 0.984 28 F HN 0.262 nan 8.300 nan 0.000 0.477 29 G N -0.737 108.201 108.800 0.231 0.000 2.446 29 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 29 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 29 G C 1.788 176.717 174.900 0.048 0.000 1.168 29 G CA 1.094 46.261 45.100 0.111 0.000 0.771 29 G HN 0.213 nan 8.290 nan 0.000 0.551 30 R N 0.327 120.798 120.500 -0.049 0.000 2.080 30 R HA -0.044 4.296 4.340 0.000 0.000 0.236 30 R C 2.230 178.441 176.300 -0.149 0.000 1.137 30 R CA 1.542 57.531 56.100 -0.185 0.000 0.943 30 R CB -1.124 28.919 30.300 -0.428 0.000 0.846 30 R HN 0.324 nan 8.270 nan 0.000 0.431 31 F N 0.196 120.192 119.950 0.075 0.000 2.365 31 F HA 0.046 4.573 4.527 0.000 0.000 0.300 31 F C 2.356 178.198 175.800 0.071 0.000 1.090 31 F CA 1.171 59.217 58.000 0.075 0.000 1.408 31 F CB -0.391 38.669 39.000 0.099 0.000 1.060 31 F HN 0.054 nan 8.300 nan 0.000 0.534 32 R N 0.426 121.062 120.500 0.225 0.000 2.062 32 R HA -0.109 4.231 4.340 0.000 0.000 0.226 32 R C 2.176 178.532 176.300 0.093 0.000 1.125 32 R CA 1.200 57.384 56.100 0.140 0.000 0.966 32 R CB -0.578 29.786 30.300 0.107 0.000 0.861 32 R HN 0.162 nan 8.270 nan 0.000 0.433 33 Q N -0.120 119.722 119.800 0.070 0.000 2.230 33 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 33 Q C 1.682 177.715 176.000 0.054 0.000 0.963 33 Q CA 1.585 57.415 55.803 0.046 0.000 0.866 33 Q CB -0.252 28.502 28.738 0.026 0.000 0.931 33 Q HN 0.375 nan 8.270 nan 0.000 0.452 34 A N 0.883 123.744 122.820 0.068 0.000 1.948 34 A HA -0.290 4.030 4.320 0.000 0.000 0.220 34 A C 2.038 179.669 177.584 0.078 0.000 1.177 34 A CA 1.893 53.976 52.037 0.077 0.000 0.636 34 A CB -0.679 18.393 19.000 0.120 0.000 0.815 34 A HN 0.467 nan 8.150 nan 0.000 0.449 35 K N -0.381 120.067 120.400 0.080 0.000 2.001 35 K HA -0.167 4.153 4.320 0.000 0.000 0.214 35 K C 2.214 178.842 176.600 0.047 0.000 1.050 35 K CA 1.555 57.879 56.287 0.062 0.000 0.934 35 K CB -0.424 32.109 32.500 0.054 0.000 0.718 35 K HN 0.369 nan 8.250 nan 0.000 0.443 36 A N 0.685 123.530 122.820 0.040 0.000 1.883 36 A HA -0.114 4.206 4.320 0.000 0.000 0.217 36 A C 2.414 180.019 177.584 0.035 0.000 1.186 36 A CA 2.151 54.205 52.037 0.029 0.000 0.624 36 A CB -1.509 17.504 19.000 0.021 0.000 0.822 36 A HN 0.606 nan 8.150 nan 0.000 0.444 37 G N -0.159 108.670 108.800 0.050 0.000 2.459 37 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 37 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 37 G C 1.551 176.488 174.900 0.061 0.000 1.183 37 G CA 1.113 46.254 45.100 0.067 0.000 0.776 37 G HN 0.437 nan 8.290 nan 0.000 0.552 38 L N -0.056 121.202 121.223 0.058 0.000 2.079 38 L HA -0.069 4.271 4.340 0.000 0.000 0.210 38 L C 2.807 179.704 176.870 0.045 0.000 1.081 38 L CA 1.319 56.192 54.840 0.055 0.000 0.752 38 L CB -0.294 41.800 42.059 0.058 0.000 0.896 38 L HN 0.216 nan 8.230 nan 0.000 0.433 39 E N 0.245 120.467 120.200 0.037 0.000 2.107 39 E HA -0.105 4.245 4.350 0.000 0.000 0.191 39 E C 2.145 178.757 176.600 0.019 0.000 0.982 39 E CA 1.200 57.616 56.400 0.027 0.000 0.809 39 E CB -0.056 29.657 29.700 0.021 0.000 0.756 39 E HN 0.349 nan 8.360 nan 0.000 0.459 40 A N 0.776 123.605 122.820 0.016 0.000 1.902 40 A HA -0.094 4.226 4.320 0.000 0.000 0.217 40 A C 2.413 180.006 177.584 0.015 0.000 1.181 40 A CA 2.075 54.110 52.037 -0.003 0.000 0.623 40 A CB -0.968 18.030 19.000 -0.003 0.000 0.818 40 A HN 0.330 nan 8.150 nan 0.000 0.443 41 A N -0.402 122.441 122.820 0.038 0.000 1.902 41 A HA -0.179 4.141 4.320 0.000 0.000 0.217 41 A C 2.129 179.738 177.584 0.041 0.000 1.181 41 A CA 1.895 53.960 52.037 0.047 0.000 0.623 41 A CB -0.442 18.597 19.000 0.064 0.000 0.818 41 A HN 0.536 nan 8.150 nan 0.000 0.443 42 K N -0.552 119.870 120.400 0.037 0.000 2.057 42 K HA -0.090 4.230 4.320 0.000 0.000 0.207 42 K C 2.289 178.906 176.600 0.030 0.000 1.049 42 K CA 1.159 57.467 56.287 0.034 0.000 0.931 42 K CB -0.295 32.223 32.500 0.031 0.000 0.714 42 K HN 0.453 nan 8.250 nan 0.000 0.440 43 A N 1.012 123.845 122.820 0.023 0.000 1.930 43 A HA -0.100 4.220 4.320 0.000 0.000 0.217 43 A C 2.030 179.633 177.584 0.031 0.000 1.175 43 A CA 1.140 53.190 52.037 0.021 0.000 0.627 43 A CB -0.439 18.564 19.000 0.005 0.000 0.815 43 A HN 0.168 nan 8.150 nan 0.000 0.443 44 L N -0.928 120.314 121.223 0.032 0.000 2.156 44 L HA -0.100 4.240 4.340 0.000 0.000 0.208 44 L C 2.660 179.561 176.870 0.050 0.000 1.095 44 L CA 1.518 56.389 54.840 0.051 0.000 0.770 44 L CB -0.660 41.432 42.059 0.054 0.000 0.914 44 L HN 0.321 nan 8.230 nan 0.000 0.439 45 T N -0.860 113.718 114.554 0.040 0.000 2.821 45 T HA -0.146 4.204 4.350 0.000 0.000 0.267 45 T C 2.081 176.804 174.700 0.037 0.000 1.046 45 T CA 1.597 63.719 62.100 0.036 0.000 1.139 45 T CB -0.157 68.733 68.868 0.036 0.000 0.871 45 T HN 0.500 nan 8.240 nan 0.000 0.454 46 S N 0.814 116.536 115.700 0.037 0.000 2.453 46 S HA 0.070 4.540 4.470 0.000 0.000 0.231 46 S C 1.620 176.244 174.600 0.040 0.000 1.005 46 S CA 0.674 58.895 58.200 0.035 0.000 0.949 46 S CB -0.176 63.043 63.200 0.031 0.000 0.774 46 S HN 0.378 nan 8.310 nan 0.000 0.510 47 K N 0.458 120.887 120.400 0.048 0.000 2.440 47 K HA 0.519 4.839 4.320 0.000 0.000 0.206 47 K C 1.591 178.231 176.600 0.068 0.000 1.025 47 K CA 0.312 56.634 56.287 0.059 0.000 1.135 47 K CB -0.120 32.421 32.500 0.069 0.000 0.856 47 K HN 0.377 nan 8.250 nan 0.000 0.502 48 A N 1.679 124.533 122.820 0.057 0.000 1.842 48 A HA -0.232 4.088 4.320 0.000 0.000 0.217 48 A C 1.505 179.121 177.584 0.053 0.000 1.206 48 A CA 2.006 54.076 52.037 0.056 0.000 0.630 48 A CB -0.578 18.447 19.000 0.041 0.000 0.839 48 A HN 0.416 nan 8.150 nan 0.000 0.447 49 D N -0.456 119.968 120.400 0.039 0.000 2.157 49 D HA -0.187 4.453 4.640 0.000 0.000 0.191 49 D C 2.221 178.542 176.300 0.035 0.000 1.004 49 D CA 1.889 55.907 54.000 0.029 0.000 0.854 49 D CB -0.583 40.231 40.800 0.024 0.000 0.936 49 D HN 0.430 nan 8.370 nan 0.000 0.446 50 S N -0.185 115.545 115.700 0.051 0.000 2.368 50 S HA -0.101 4.369 4.470 0.000 0.000 0.225 50 S C 2.210 176.874 174.600 0.105 0.000 1.030 50 S CA 0.626 58.868 58.200 0.069 0.000 0.999 50 S CB -0.232 63.015 63.200 0.079 0.000 0.844 50 S HN 0.187 nan 8.310 nan 0.000 0.459 51 L N 0.796 122.096 121.223 0.129 0.000 2.027 51 L HA -0.062 4.278 4.340 0.000 0.000 0.206 51 L C 2.415 179.339 176.870 0.090 0.000 1.074 51 L CA 1.306 56.269 54.840 0.204 0.000 0.745 51 L CB -0.572 41.597 42.059 0.184 0.000 0.898 51 L HN 0.358 nan 8.230 nan 0.000 0.433 52 I N -0.677 119.915 120.570 0.038 0.000 2.163 52 I HA -0.295 3.875 4.170 0.000 0.000 0.243 52 I C 2.645 178.703 176.117 -0.097 0.000 1.085 52 I CA 1.308 62.597 61.300 -0.019 0.000 1.347 52 I CB -0.297 37.701 38.000 -0.003 0.000 1.044 52 I HN 0.205 nan 8.210 nan 0.000 0.408 53 S N 0.804 116.458 115.700 -0.075 0.000 2.345 53 S HA -0.112 4.358 4.470 0.000 0.000 0.220 53 S C 2.134 176.604 174.600 -0.216 0.000 1.031 53 S CA 1.407 59.548 58.200 -0.099 0.000 0.996 53 S CB -0.821 62.355 63.200 -0.041 0.000 0.882 53 S HN 0.628 nan 8.310 nan 0.000 0.445 54 G N 1.163 109.805 108.800 -0.263 0.000 2.432 54 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 54 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 54 G C 1.475 175.504 174.900 -1.452 0.000 1.135 54 G CA 0.954 45.698 45.100 -0.593 0.000 0.767 54 G HN 0.567 nan 8.290 nan 0.000 0.550 55 A N 1.220 123.369 122.820 -1.118 0.000 1.854 55 A HA 0.378 4.698 4.320 0.000 0.000 0.214 55 A C 2.849 180.106 177.584 -0.546 0.000 1.192 55 A CA 2.039 53.578 52.037 -0.830 0.000 0.611 55 A CB -0.928 17.918 19.000 -0.257 0.000 0.832 55 A HN 0.746 nan 8.150 nan 0.000 0.442 56 A N -0.795 121.762 122.820 -0.438 0.000 1.892 56 A HA -0.276 4.044 4.320 0.000 0.000 0.218 56 A C 2.178 179.313 177.584 -0.748 0.000 1.188 56 A CA 2.408 54.131 52.037 -0.523 0.000 0.631 56 A CB -0.649 18.174 19.000 -0.296 0.000 0.822 56 A HN 0.537 nan 8.150 nan 0.000 0.447 57 Q N -0.203 119.353 119.800 -0.406 0.000 2.061 57 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 57 Q C 2.082 177.932 176.000 -0.250 0.000 0.984 57 Q CA 2.385 58.080 55.803 -0.180 0.000 0.846 57 Q CB -0.765 27.913 28.738 -0.101 0.000 0.902 57 Q HN 0.575 nan 8.270 nan 0.000 0.421 58 A N -0.558 122.061 122.820 -0.335 0.000 1.986 58 A HA -0.177 4.143 4.320 0.000 0.000 0.220 58 A C 2.240 179.711 177.584 -0.188 0.000 1.171 58 A CA 1.826 53.743 52.037 -0.200 0.000 0.640 58 A CB -0.821 18.087 19.000 -0.154 0.000 0.811 58 A HN 0.289 nan 8.150 nan 0.000 0.451 59 V N -1.494 118.225 119.914 -0.325 0.000 2.307 59 V HA -0.247 3.873 4.120 0.000 0.000 0.245 59 V C 2.344 178.317 176.094 -0.201 0.000 1.045 59 V CA 1.822 63.971 62.300 -0.251 0.000 1.024 59 V CB -1.220 30.321 31.823 -0.469 0.000 0.651 59 V HN 0.642 nan 8.190 nan 0.000 0.449 60 Y N 1.189 121.402 120.300 -0.146 0.000 2.274 60 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 60 Y C 2.501 178.318 175.900 -0.139 0.000 1.145 60 Y CA 0.769 58.767 58.100 -0.170 0.000 1.203 60 Y CB -1.014 37.347 38.460 -0.165 0.000 0.984 60 Y HN 0.332 nan 8.280 nan 0.000 0.533 61 N N 0.166 118.865 118.700 -0.003 0.000 2.216 61 N HA -0.128 4.612 4.740 0.000 0.000 0.183 61 N C 1.835 177.275 175.510 -0.117 0.000 1.017 61 N CA 1.071 54.095 53.050 -0.043 0.000 0.861 61 N CB -0.211 38.250 38.487 -0.042 0.000 0.986 61 N HN 0.388 nan 8.380 nan 0.000 0.428 62 K N -0.244 120.027 120.400 -0.216 0.000 2.137 62 K HA 0.048 4.368 4.320 0.000 0.000 0.202 62 K C -0.365 175.845 176.600 -0.651 0.000 1.052 62 K CA 0.688 56.688 56.287 -0.479 0.000 0.961 62 K CB 0.188 32.270 32.500 -0.697 0.000 0.741 62 K HN -0.025 nan 8.250 nan 0.000 0.452 63 F N 1.551 121.446 119.950 -0.092 0.000 2.449 63 F HA 0.301 4.828 4.527 -0.000 0.000 0.329 63 F C -1.856 173.726 175.800 -0.364 0.000 1.245 63 F CA -2.414 55.453 58.000 -0.221 0.000 1.193 63 F CB 1.462 40.213 39.000 -0.415 0.000 1.425 63 F HN -0.014 nan 8.300 nan 0.000 0.544 64 P HA -0.281 nan 4.420 nan 0.000 0.217 64 P C 1.526 178.795 177.300 -0.053 0.000 1.148 64 P CA 1.854 64.939 63.100 -0.025 0.000 0.828 64 P CB -0.228 31.486 31.700 0.023 0.000 0.783 65 Y N 0.728 121.041 120.300 0.021 0.000 2.315 65 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 65 Y C 2.190 178.006 175.900 -0.140 0.000 1.154 65 Y CA 1.535 59.601 58.100 -0.057 0.000 1.229 65 Y CB -2.506 35.935 38.460 -0.031 0.000 0.980 65 Y HN -0.016 nan 8.280 nan 0.000 0.540 66 T N -3.747 110.457 114.554 -0.583 0.000 3.007 66 T HA -0.158 4.192 4.350 0.000 0.000 0.270 66 T C 1.482 176.054 174.700 -0.213 0.000 1.107 66 T CA 1.392 63.245 62.100 -0.410 0.000 1.118 66 T CB -0.687 67.766 68.868 -0.691 0.000 0.889 66 T HN 0.465 nan 8.240 nan 0.000 0.506 67 T N 0.094 114.518 114.554 -0.217 0.000 3.176 67 T HA 0.319 4.669 4.350 0.000 0.000 0.263 67 T C 1.171 175.770 174.700 -0.169 0.000 1.021 67 T CA -0.289 61.658 62.100 -0.256 0.000 0.905 67 T CB -0.132 68.515 68.868 -0.369 0.000 1.057 67 T HN 0.560 nan 8.240 nan 0.000 0.558 68 Q N -0.390 119.331 119.800 -0.132 0.000 2.570 68 Q HA 0.385 4.725 4.340 0.000 0.000 0.222 68 Q C 0.373 176.308 176.000 -0.108 0.000 0.769 68 Q CA -0.229 55.516 55.803 -0.097 0.000 0.934 68 Q CB 0.334 29.035 28.738 -0.061 0.000 1.309 68 Q HN 0.402 nan 8.270 nan 0.000 0.565 69 M N 2.145 121.630 119.600 -0.191 0.000 2.246 69 M HA -0.075 4.405 4.480 0.000 0.000 0.327 69 M C 0.989 177.222 176.300 -0.111 0.000 1.090 69 M CA 0.628 55.764 55.300 -0.273 0.000 1.087 69 M CB 0.248 32.383 32.600 -0.774 0.000 1.587 69 M HN 0.220 nan 8.290 nan 0.000 0.444 70 Q N 1.819 121.607 119.800 -0.019 0.000 2.123 70 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 70 Q C 1.002 177.114 176.000 0.187 0.000 0.966 70 Q CA 0.851 56.697 55.803 0.071 0.000 0.845 70 Q CB -0.603 28.168 28.738 0.054 0.000 0.907 70 Q HN 0.979 nan 8.270 nan 0.000 0.439 71 G N 3.132 112.135 108.800 0.339 0.000 2.469 71 G HA2 -0.058 3.902 3.960 0.000 0.000 0.229 71 G HA3 -0.058 3.902 3.960 0.000 0.000 0.229 71 G C -1.576 173.496 174.900 0.286 0.000 1.222 71 G CA -0.545 44.789 45.100 0.392 0.000 0.861 71 G HN 0.152 nan 8.290 nan 0.000 0.538 72 P HA -0.062 nan 4.420 nan 0.000 0.237 72 P C 0.857 178.203 177.300 0.078 0.000 1.178 72 P CA 0.596 63.763 63.100 0.112 0.000 0.766 72 P CB 0.213 31.978 31.700 0.108 0.000 0.876 73 N N -1.258 117.444 118.700 0.003 0.000 2.336 73 N HA -0.047 4.693 4.740 0.000 0.000 0.189 73 N C 0.137 175.503 175.510 -0.239 0.000 1.113 73 N CA -0.039 52.958 53.050 -0.089 0.000 0.858 73 N CB -0.489 37.908 38.487 -0.150 0.000 0.970 73 N HN 0.213 nan 8.380 nan 0.000 0.471 74 Y N -0.004 120.345 120.300 0.082 0.000 2.602 74 Y HA 0.625 5.175 4.550 -0.000 0.000 0.330 74 Y C 0.511 176.361 175.900 -0.083 0.000 1.114 74 Y CA -1.375 56.694 58.100 -0.051 0.000 1.182 74 Y CB 1.400 39.852 38.460 -0.015 0.000 1.305 74 Y HN 0.003 nan 8.280 nan 0.000 0.502 75 A N 0.297 123.136 122.820 0.031 0.000 3.213 75 A HA 0.586 4.906 4.320 0.000 0.000 0.308 75 A C 1.002 178.505 177.584 -0.134 0.000 1.177 75 A CA 0.253 52.256 52.037 -0.057 0.000 1.010 75 A CB -0.954 18.017 19.000 -0.048 0.000 1.092 75 A HN 0.835 nan 8.150 nan 0.000 0.583 76 A N 0.276 123.060 122.820 -0.061 0.000 1.930 76 A HA 0.174 4.494 4.320 0.000 0.000 0.215 76 A C 1.013 178.541 177.584 -0.093 0.000 1.176 76 A CA 1.242 53.225 52.037 -0.091 0.000 0.632 76 A CB -0.157 18.818 19.000 -0.042 0.000 0.819 76 A HN 0.627 nan 8.150 nan 0.000 0.445 77 D N -2.345 118.019 120.400 -0.060 0.000 2.487 77 D HA 0.335 4.975 4.640 0.000 0.000 0.262 77 D C 0.668 176.928 176.300 -0.067 0.000 1.130 77 D CA -0.577 53.390 54.000 -0.055 0.000 1.038 77 D CB 0.327 41.113 40.800 -0.024 0.000 1.142 77 D HN -0.049 nan 8.370 nan 0.000 0.575 78 Q N -0.373 119.395 119.800 -0.054 0.000 2.167 78 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 78 Q C 2.060 178.038 176.000 -0.037 0.000 0.970 78 Q CA 1.649 57.422 55.803 -0.051 0.000 0.855 78 Q CB -0.145 28.570 28.738 -0.040 0.000 0.911 78 Q HN 0.557 nan 8.270 nan 0.000 0.438 79 R N -0.944 119.541 120.500 -0.025 0.000 2.080 79 R HA -0.124 4.216 4.340 0.000 0.000 0.236 79 R C 2.047 178.338 176.300 -0.015 0.000 1.137 79 R CA 1.707 57.798 56.100 -0.015 0.000 0.943 79 R CB -0.829 29.468 30.300 -0.004 0.000 0.846 79 R HN 0.414 nan 8.270 nan 0.000 0.431 80 G N 0.819 109.611 108.800 -0.013 0.000 2.408 80 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 80 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 80 G C 1.295 176.188 174.900 -0.011 0.000 1.150 80 G CA 0.612 45.708 45.100 -0.008 0.000 0.776 80 G HN 0.338 nan 8.290 nan 0.000 0.542 81 K N 0.288 120.671 120.400 -0.030 0.000 2.097 81 K HA -0.055 4.265 4.320 0.000 0.000 0.206 81 K C 1.973 178.579 176.600 0.011 0.000 1.049 81 K CA 1.283 57.569 56.287 -0.003 0.000 0.933 81 K CB -0.013 32.442 32.500 -0.074 0.000 0.717 81 K HN 0.169 nan 8.250 nan 0.000 0.442 82 D N 0.592 120.982 120.400 -0.017 0.000 2.162 82 D HA -0.087 4.553 4.640 0.000 0.000 0.203 82 D C 1.772 178.044 176.300 -0.047 0.000 0.967 82 D CA 0.842 54.824 54.000 -0.030 0.000 0.840 82 D CB 0.112 40.893 40.800 -0.031 0.000 0.972 82 D HN 0.009 nan 8.370 nan 0.000 0.482 83 K N 0.731 121.108 120.400 -0.038 0.000 2.057 83 K HA -0.097 4.223 4.320 0.000 0.000 0.207 83 K C 2.290 178.865 176.600 -0.042 0.000 1.049 83 K CA 0.339 56.596 56.287 -0.049 0.000 0.931 83 K CB -0.978 31.506 32.500 -0.026 0.000 0.714 83 K HN 0.197 nan 8.250 nan 0.000 0.440 84 C N 0.961 120.249 119.300 -0.020 0.000 2.432 84 C HA -0.063 4.397 4.460 0.000 0.000 0.277 84 C C 2.841 177.799 174.990 -0.054 0.000 1.249 84 C CA 1.247 60.244 59.018 -0.034 0.000 1.725 84 C CB -0.940 26.780 27.740 -0.033 0.000 2.028 84 C HN 0.536 nan 8.230 nan 0.000 0.477 85 A N 0.387 123.177 122.820 -0.050 0.000 1.902 85 A HA -0.181 4.139 4.320 0.000 0.000 0.217 85 A C 2.378 179.901 177.584 -0.101 0.000 1.181 85 A CA 1.770 53.769 52.037 -0.064 0.000 0.623 85 A CB -0.825 18.150 19.000 -0.042 0.000 0.818 85 A HN 0.741 nan 8.150 nan 0.000 0.443 86 R N -0.194 120.210 120.500 -0.160 0.000 2.097 86 R HA -0.217 4.123 4.340 0.000 0.000 0.236 86 R C 1.564 177.556 176.300 -0.513 0.000 1.135 86 R CA 2.209 58.100 56.100 -0.349 0.000 0.934 86 R CB -0.569 29.504 30.300 -0.379 0.000 0.846 86 R HN 0.440 nan 8.270 nan 0.000 0.431 87 D N 0.501 120.733 120.400 -0.279 0.000 2.116 87 D HA -0.181 4.459 4.640 0.000 0.000 0.193 87 D C 1.934 178.385 176.300 0.252 0.000 0.998 87 D CA 1.514 55.520 54.000 0.010 0.000 0.836 87 D CB -0.255 40.763 40.800 0.362 0.000 0.951 87 D HN 0.375 nan 8.370 nan 0.000 0.449 88 I N 0.527 121.199 120.570 0.170 0.000 2.361 88 I HA -0.140 4.030 4.170 0.000 0.000 0.251 88 I C 2.413 178.632 176.117 0.169 0.000 1.133 88 I CA 1.133 62.544 61.300 0.185 0.000 1.413 88 I CB -0.379 37.636 38.000 0.025 0.000 1.073 88 I HN 0.023 nan 8.210 nan 0.000 0.424 89 G N -0.020 108.818 108.800 0.062 0.000 2.421 89 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 89 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 89 G C 1.444 176.455 174.900 0.184 0.000 1.143 89 G CA 0.306 45.447 45.100 0.069 0.000 0.784 89 G HN 0.201 nan 8.290 nan 0.000 0.541 90 Y N 0.038 120.377 120.300 0.063 0.000 2.145 90 Y HA -0.042 4.508 4.550 0.000 0.000 0.286 90 Y C 2.573 178.455 175.900 -0.030 0.000 1.145 90 Y CA 0.157 58.248 58.100 -0.015 0.000 1.148 90 Y CB -1.133 37.304 38.460 -0.039 0.000 0.981 90 Y HN 0.271 nan 8.280 nan 0.000 0.507 91 Y N -0.886 119.528 120.300 0.191 0.000 2.181 91 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 91 Y C 2.472 178.420 175.900 0.080 0.000 1.146 91 Y CA 1.333 59.508 58.100 0.124 0.000 1.164 91 Y CB -0.734 37.811 38.460 0.142 0.000 0.982 91 Y HN 0.078 nan 8.280 nan 0.000 0.515 92 L N 0.498 121.862 121.223 0.235 0.000 2.046 92 L HA -0.176 4.164 4.340 0.000 0.000 0.208 92 L C 2.467 179.346 176.870 0.015 0.000 1.077 92 L CA 1.764 56.683 54.840 0.133 0.000 0.747 92 L CB -0.659 41.468 42.059 0.113 0.000 0.896 92 L HN 0.091 nan 8.230 nan 0.000 0.432 93 R N -1.388 119.079 120.500 -0.054 0.000 2.096 93 R HA -0.160 4.180 4.340 0.000 0.000 0.235 93 R C 2.091 178.065 176.300 -0.544 0.000 1.127 93 R CA 1.644 57.561 56.100 -0.306 0.000 0.968 93 R CB -0.118 30.006 30.300 -0.293 0.000 0.861 93 R HN 0.298 nan 8.270 nan 0.000 0.440 94 M N -0.094 119.347 119.600 -0.264 0.000 2.175 94 M HA -0.108 4.372 4.480 0.000 0.000 0.264 94 M C 2.236 178.496 176.300 -0.066 0.000 1.063 94 M CA 1.154 56.377 55.300 -0.128 0.000 1.119 94 M CB -0.575 32.007 32.600 -0.029 0.000 1.377 94 M HN 0.072 nan 8.290 nan 0.000 0.415 95 V N 0.664 120.568 119.914 -0.016 0.000 2.343 95 V HA -0.256 3.864 4.120 0.000 0.000 0.247 95 V C 2.641 178.728 176.094 -0.012 0.000 1.051 95 V CA 2.251 64.566 62.300 0.025 0.000 1.036 95 V CB -1.471 30.440 31.823 0.146 0.000 0.654 95 V HN 0.622 nan 8.190 nan 0.000 0.451 96 T N -2.509 112.027 114.554 -0.031 0.000 2.867 96 T HA -0.222 4.128 4.350 0.000 0.000 0.268 96 T C 1.878 176.632 174.700 0.089 0.000 1.057 96 T CA 1.426 63.533 62.100 0.011 0.000 1.136 96 T CB -0.501 68.358 68.868 -0.016 0.000 0.874 96 T HN 0.384 nan 8.240 nan 0.000 0.466 97 Y N 1.097 121.376 120.300 -0.034 0.000 2.242 97 Y HA 0.061 4.611 4.550 0.000 0.000 0.291 97 Y C 3.132 178.946 175.900 -0.143 0.000 1.137 97 Y CA -0.837 57.234 58.100 -0.049 0.000 1.181 97 Y CB -1.312 37.149 38.460 0.001 0.000 0.989 97 Y HN 0.361 nan 8.280 nan 0.000 0.527 98 C N -0.523 118.703 119.300 -0.123 0.000 2.435 98 C HA -0.099 4.361 4.460 0.000 0.000 0.279 98 C C 2.853 177.601 174.990 -0.405 0.000 1.321 98 C CA 0.445 59.152 59.018 -0.519 0.000 1.752 98 C CB -1.403 25.608 27.740 -1.214 0.000 1.959 98 C HN 0.453 nan 8.230 nan 0.000 0.500 99 L N 0.271 121.415 121.223 -0.133 0.000 2.072 99 L HA -0.088 4.252 4.340 0.000 0.000 0.205 99 L C 2.394 179.299 176.870 0.059 0.000 1.079 99 L CA 1.422 56.319 54.840 0.095 0.000 0.752 99 L CB -0.457 41.678 42.059 0.126 0.000 0.906 99 L HN 0.316 nan 8.230 nan 0.000 0.436 100 I N -0.072 120.525 120.570 0.044 0.000 2.226 100 I HA -0.261 3.909 4.170 0.000 0.000 0.245 100 I C 2.602 178.724 176.117 0.009 0.000 1.100 100 I CA 1.342 62.669 61.300 0.045 0.000 1.374 100 I CB -0.344 37.698 38.000 0.070 0.000 1.057 100 I HN 0.187 nan 8.210 nan 0.000 0.413 101 A N 0.010 122.814 122.820 -0.027 0.000 2.123 101 A HA 0.265 4.585 4.320 0.000 0.000 0.214 101 A C 1.826 179.374 177.584 -0.060 0.000 1.152 101 A CA 0.831 52.833 52.037 -0.059 0.000 0.728 101 A CB -0.486 18.461 19.000 -0.090 0.000 0.814 101 A HN 0.568 nan 8.150 nan 0.000 0.464 102 G N -2.126 106.661 108.800 -0.022 0.000 2.182 102 G HA2 0.267 4.227 3.960 0.000 0.000 0.248 102 G HA3 0.267 4.227 3.960 0.000 0.000 0.248 102 G C 0.535 175.472 174.900 0.062 0.000 1.042 102 G CA 0.349 45.474 45.100 0.040 0.000 0.775 102 G HN 1.882 nan 8.290 nan 0.000 0.501 103 G N -2.425 106.371 108.800 -0.008 0.000 2.547 103 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 103 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 103 G C 0.621 175.392 174.900 -0.214 0.000 1.471 103 G CA 0.811 45.901 45.100 -0.016 0.000 0.798 103 G HN 1.292 nan 8.290 nan 0.000 0.504 104 T N -1.817 112.629 114.554 -0.180 0.000 3.072 104 T HA 0.111 4.461 4.350 0.000 0.000 0.266 104 T C 2.465 177.032 174.700 -0.222 0.000 1.127 104 T CA 1.814 63.730 62.100 -0.307 0.000 1.107 104 T CB -0.289 68.209 68.868 -0.616 0.000 0.910 104 T HN 1.361 nan 8.240 nan 0.000 0.513 105 G N 3.071 111.755 108.800 -0.193 0.000 2.703 105 G HA2 -0.254 3.706 3.960 0.000 0.000 0.222 105 G HA3 -0.254 3.706 3.960 0.000 0.000 0.222 105 G C -0.518 174.225 174.900 -0.260 0.000 1.183 105 G CA 1.241 46.227 45.100 -0.190 0.000 0.775 105 G HN 0.473 nan 8.290 nan 0.000 0.615 106 P HA -0.108 nan 4.420 nan 0.000 0.215 106 P C 2.107 179.252 177.300 -0.259 0.000 1.153 106 P CA 1.416 64.320 63.100 -0.328 0.000 0.853 106 P CB -0.151 31.520 31.700 -0.047 0.000 0.788 107 M N -0.812 118.724 119.600 -0.106 0.000 2.132 107 M HA -0.154 4.326 4.480 0.000 0.000 0.263 107 M C 1.299 177.577 176.300 -0.037 0.000 1.065 107 M CA 1.858 57.145 55.300 -0.023 0.000 1.122 107 M CB -0.455 32.169 32.600 0.040 0.000 1.365 107 M HN -0.164 nan 8.290 nan 0.000 0.411 108 D N 0.267 120.640 120.400 -0.045 0.000 2.092 108 D HA -0.230 4.410 4.640 0.000 0.000 0.193 108 D C 1.777 178.018 176.300 -0.098 0.000 0.994 108 D CA 1.684 55.675 54.000 -0.015 0.000 0.828 108 D CB -0.319 40.471 40.800 -0.015 0.000 0.963 108 D HN 0.523 nan 8.370 nan 0.000 0.450 109 E N -0.866 119.188 120.200 -0.242 0.000 2.107 109 E HA -0.149 4.201 4.350 0.000 0.000 0.191 109 E C 1.564 178.056 176.600 -0.180 0.000 0.982 109 E CA 0.826 57.049 56.400 -0.295 0.000 0.809 109 E CB 0.079 29.463 29.700 -0.527 0.000 0.756 109 E HN 0.291 nan 8.360 nan 0.000 0.459 110 Y N -0.976 119.291 120.300 -0.054 0.000 2.503 110 Y HA 0.214 4.764 4.550 -0.000 0.000 0.278 110 Y C 1.713 177.539 175.900 -0.123 0.000 1.111 110 Y CA 0.219 58.269 58.100 -0.083 0.000 1.270 110 Y CB 0.154 38.572 38.460 -0.070 0.000 1.063 110 Y HN 0.091 nan 8.280 nan 0.000 0.548 111 L N -2.150 119.074 121.223 0.001 0.000 2.746 111 L HA 0.142 4.482 4.340 0.000 0.000 0.230 111 L C 1.635 178.449 176.870 -0.095 0.000 1.034 111 L CA 0.307 55.084 54.840 -0.105 0.000 0.922 111 L CB 0.017 41.929 42.059 -0.244 0.000 1.496 111 L HN -0.159 nan 8.230 nan 0.000 0.498 112 I N 1.827 122.367 120.570 -0.050 0.000 2.202 112 I HA -0.080 4.090 4.170 0.000 0.000 0.242 112 I C 1.554 177.658 176.117 -0.022 0.000 1.091 112 I CA 1.016 62.302 61.300 -0.024 0.000 1.368 112 I CB -1.442 36.575 38.000 0.029 0.000 1.058 112 I HN 0.252 nan 8.210 nan 0.000 0.410 113 A N 0.911 123.722 122.820 -0.017 0.000 2.496 113 A HA 0.373 4.693 4.320 0.000 0.000 0.278 113 A C 1.429 179.006 177.584 -0.011 0.000 1.137 113 A CA 0.844 52.873 52.037 -0.013 0.000 0.805 113 A CB -0.905 18.086 19.000 -0.016 0.000 1.077 113 A HN 0.814 nan 8.150 nan 0.000 0.513 114 G N 2.063 110.857 108.800 -0.009 0.000 2.194 114 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 114 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 114 G C 0.863 175.762 174.900 -0.001 0.000 0.987 114 G CA 0.471 45.571 45.100 -0.001 0.000 0.635 114 G HN 1.111 nan 8.290 nan 0.000 0.520 115 I N 1.739 122.299 120.570 -0.017 0.000 2.335 115 I HA 0.014 4.184 4.170 0.000 0.000 0.251 115 I C 2.057 178.165 176.117 -0.016 0.000 1.129 115 I CA 2.413 63.697 61.300 -0.026 0.000 1.402 115 I CB -0.152 37.820 38.000 -0.047 0.000 1.069 115 I HN 0.231 nan 8.210 nan 0.000 0.424 116 D N 0.334 120.724 120.400 -0.015 0.000 2.117 116 D HA -0.184 4.456 4.640 0.000 0.000 0.197 116 D C 2.116 178.414 176.300 -0.004 0.000 0.987 116 D CA 1.301 55.291 54.000 -0.016 0.000 0.829 116 D CB -0.182 40.607 40.800 -0.019 0.000 0.961 116 D HN 0.384 nan 8.370 nan 0.000 0.460 117 E N 0.168 120.372 120.200 0.006 0.000 2.072 117 E HA -0.057 4.293 4.350 0.000 0.000 0.191 117 E C 2.249 178.878 176.600 0.048 0.000 0.985 117 E CA 0.386 56.795 56.400 0.014 0.000 0.801 117 E CB -0.117 29.592 29.700 0.015 0.000 0.750 117 E HN 0.309 nan 8.360 nan 0.000 0.452 118 I N 1.043 121.665 120.570 0.086 0.000 2.142 118 I HA -0.323 3.847 4.170 0.000 0.000 0.240 118 I C 1.809 178.057 176.117 0.218 0.000 1.078 118 I CA 1.355 62.774 61.300 0.198 0.000 1.343 118 I CB -0.373 37.710 38.000 0.140 0.000 1.046 118 I HN 0.171 nan 8.210 nan 0.000 0.405 119 N N 0.152 118.910 118.700 0.097 0.000 2.223 119 N HA -0.220 4.520 4.740 0.000 0.000 0.185 119 N C 1.983 177.514 175.510 0.035 0.000 1.016 119 N CA 0.699 53.789 53.050 0.067 0.000 0.863 119 N CB -0.095 38.386 38.487 -0.010 0.000 0.983 119 N HN 0.325 nan 8.380 nan 0.000 0.429 120 R N 0.908 121.415 120.500 0.012 0.000 2.062 120 R HA -0.025 4.315 4.340 0.000 0.000 0.226 120 R C 1.761 178.033 176.300 -0.047 0.000 1.125 120 R CA 1.439 57.524 56.100 -0.025 0.000 0.966 120 R CB -0.242 30.039 30.300 -0.031 0.000 0.861 120 R HN 0.023 nan 8.270 nan 0.000 0.433 121 T N 0.317 114.830 114.554 -0.069 0.000 2.788 121 T HA -0.086 4.264 4.350 0.000 0.000 0.268 121 T C 0.837 175.307 174.700 -0.384 0.000 1.044 121 T CA 1.321 63.273 62.100 -0.246 0.000 1.139 121 T CB -0.138 68.519 68.868 -0.352 0.000 0.867 121 T HN 0.192 nan 8.240 nan 0.000 0.454 122 F N 1.170 121.119 119.950 -0.002 0.000 2.660 122 F HA 0.295 4.822 4.527 0.000 0.000 0.302 122 F C 0.668 176.461 175.800 -0.013 0.000 1.103 122 F CA -0.536 57.468 58.000 0.006 0.000 1.340 122 F CB -0.499 38.520 39.000 0.031 0.000 1.048 122 F HN 0.093 nan 8.300 nan 0.000 0.551 123 E N 1.159 121.395 120.200 0.060 0.000 2.228 123 E HA -0.232 4.118 4.350 0.000 0.000 0.213 123 E C -0.670 175.897 176.600 -0.057 0.000 1.282 123 E CA 0.103 56.496 56.400 -0.012 0.000 0.707 123 E CB -1.723 27.970 29.700 -0.011 0.000 1.150 123 E HN 0.421 nan 8.360 nan 0.000 0.362 124 L N 0.448 121.640 121.223 -0.052 0.000 2.309 124 L HA 0.369 4.709 4.340 0.000 0.000 0.282 124 L C 0.643 177.182 176.870 -0.552 0.000 1.036 124 L CA -0.616 54.125 54.840 -0.164 0.000 0.806 124 L CB 1.783 43.980 42.059 0.229 0.000 1.220 124 L HN -0.000 nan 8.230 nan 0.000 0.429 125 S N 2.790 117.573 115.700 -1.528 0.000 2.513 125 S HA 0.319 4.790 4.470 0.000 0.000 0.276 125 S C -1.677 172.538 174.600 -0.641 0.000 1.254 125 S CA -1.344 56.137 58.200 -1.198 0.000 1.053 125 S CB 1.289 63.450 63.200 -1.732 0.000 0.958 125 S HN 0.368 nan 8.310 nan 0.000 0.491 126 P HA -0.037 nan 4.420 nan 0.000 0.218 126 P C 1.292 178.568 177.300 -0.040 0.000 1.149 126 P CA 0.887 63.954 63.100 -0.055 0.000 0.817 126 P CB 0.090 31.749 31.700 -0.069 0.000 0.785 127 S N -1.691 113.898 115.700 -0.186 0.000 2.419 127 S HA -0.158 4.312 4.470 0.000 0.000 0.235 127 S C 1.462 176.045 174.600 -0.028 0.000 1.019 127 S CA 0.893 59.046 58.200 -0.079 0.000 0.982 127 S CB -0.870 62.278 63.200 -0.086 0.000 0.789 127 S HN 0.228 nan 8.310 nan 0.000 0.490 128 W N 1.017 122.099 121.300 -0.364 0.000 2.380 128 W HA 0.001 4.661 4.660 -0.000 0.000 0.317 128 W C 2.040 178.388 176.519 -0.286 0.000 1.196 128 W CA 0.154 57.220 57.345 -0.465 0.000 1.307 128 W CB -1.742 27.342 29.460 -0.627 0.000 1.157 128 W HN 0.381 nan 8.180 nan 0.000 0.483 129 Y N 0.163 120.503 120.300 0.067 0.000 2.224 129 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 129 Y C 2.542 178.366 175.900 -0.127 0.000 1.146 129 Y CA 1.402 59.432 58.100 -0.118 0.000 1.182 129 Y CB -1.267 37.045 38.460 -0.246 0.000 0.983 129 Y HN -0.154 nan 8.280 nan 0.000 0.524 130 I N -0.097 120.535 120.570 0.103 0.000 2.208 130 I HA -0.309 3.861 4.170 0.000 0.000 0.245 130 I C 2.475 178.647 176.117 0.092 0.000 1.097 130 I CA 1.763 63.108 61.300 0.075 0.000 1.363 130 I CB -0.234 37.821 38.000 0.091 0.000 1.051 130 I HN 0.202 nan 8.210 nan 0.000 0.413 131 E N 1.335 121.625 120.200 0.151 0.000 2.106 131 E HA -0.184 4.166 4.350 0.000 0.000 0.192 131 E C 2.066 178.713 176.600 0.079 0.000 0.984 131 E CA 1.599 58.086 56.400 0.146 0.000 0.806 131 E CB -0.155 29.700 29.700 0.258 0.000 0.750 131 E HN 0.419 nan 8.360 nan 0.000 0.458 132 A N 0.391 123.223 122.820 0.020 0.000 1.933 132 A HA -0.117 4.203 4.320 0.000 0.000 0.218 132 A C 2.278 179.893 177.584 0.051 0.000 1.175 132 A CA 1.457 53.481 52.037 -0.022 0.000 0.628 132 A CB -0.683 18.259 19.000 -0.097 0.000 0.814 132 A HN 0.341 nan 8.150 nan 0.000 0.444 133 L N -0.860 120.379 121.223 0.027 0.000 2.093 133 L HA -0.151 4.189 4.340 0.000 0.000 0.208 133 L C 2.494 179.411 176.870 0.077 0.000 1.085 133 L CA 1.449 56.322 54.840 0.055 0.000 0.755 133 L CB -0.426 41.649 42.059 0.027 0.000 0.904 133 L HN 0.312 nan 8.230 nan 0.000 0.435 134 K N -0.677 119.765 120.400 0.071 0.000 2.097 134 K HA -0.223 4.097 4.320 0.000 0.000 0.206 134 K C 2.140 178.763 176.600 0.037 0.000 1.049 134 K CA 1.571 57.886 56.287 0.047 0.000 0.933 134 K CB -0.276 32.254 32.500 0.049 0.000 0.717 134 K HN 0.198 nan 8.250 nan 0.000 0.442 135 Y N 1.740 122.018 120.300 -0.036 0.000 2.163 135 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 135 Y C 1.856 177.722 175.900 -0.057 0.000 1.136 135 Y CA 1.216 59.287 58.100 -0.049 0.000 1.147 135 Y CB -0.219 38.212 38.460 -0.048 0.000 0.987 135 Y HN -0.093 nan 8.280 nan 0.000 0.509 136 I N 0.595 121.297 120.570 0.221 0.000 2.208 136 I HA -0.362 3.808 4.170 0.000 0.000 0.245 136 I C 2.557 178.616 176.117 -0.097 0.000 1.097 136 I CA 2.018 63.398 61.300 0.133 0.000 1.363 136 I CB -0.478 37.634 38.000 0.187 0.000 1.051 136 I HN 0.211 nan 8.210 nan 0.000 0.413 137 K N 1.331 121.663 120.400 -0.113 0.000 2.057 137 K HA -0.172 4.148 4.320 0.000 0.000 0.207 137 K C 2.062 178.341 176.600 -0.535 0.000 1.049 137 K CA 1.600 57.718 56.287 -0.281 0.000 0.931 137 K CB -0.108 32.340 32.500 -0.086 0.000 0.714 137 K HN 0.306 nan 8.250 nan 0.000 0.440 138 A N 0.495 123.093 122.820 -0.370 0.000 2.119 138 A HA 0.006 4.326 4.320 0.000 0.000 0.216 138 A C 1.169 178.504 177.584 -0.416 0.000 1.152 138 A CA 0.875 52.698 52.037 -0.356 0.000 0.708 138 A CB -0.038 18.798 19.000 -0.273 0.000 0.805 138 A HN 0.367 nan 8.150 nan 0.000 0.460 139 N N -0.847 117.554 118.700 -0.499 0.000 2.177 139 N HA 0.031 4.771 4.740 0.000 0.000 0.218 139 N C 0.892 176.319 175.510 -0.139 0.000 1.182 139 N CA 0.359 53.181 53.050 -0.379 0.000 0.882 139 N CB -0.043 38.060 38.487 -0.640 0.000 1.052 139 N HN 0.893 nan 8.380 nan 0.000 0.519 140 H N -0.631 118.401 119.070 -0.063 0.000 2.495 140 H HA 0.114 4.670 4.556 0.000 0.000 0.287 140 H C 1.307 176.631 175.328 -0.007 0.000 1.033 140 H CA 0.854 56.897 56.048 -0.008 0.000 1.307 140 H CB 0.137 29.911 29.762 0.019 0.000 1.401 140 H HN 0.088 nan 8.280 nan 0.000 0.555 141 G N 1.424 110.424 108.800 0.333 0.000 2.155 141 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 141 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 141 G C 0.203 175.205 174.900 0.171 0.000 0.983 141 G CA 0.464 45.680 45.100 0.194 0.000 0.676 141 G HN 0.351 nan 8.290 nan 0.000 0.528 142 L N 0.916 122.252 121.223 0.187 0.000 2.452 142 L HA 0.539 4.879 4.340 0.000 0.000 0.267 142 L C 1.167 178.046 176.870 0.016 0.000 1.188 142 L CA 0.416 55.213 54.840 -0.072 0.000 0.821 142 L CB 1.064 42.859 42.059 -0.441 0.000 1.102 142 L HN 0.489 nan 8.230 nan 0.000 0.470 157 D N 0.283 120.679 120.400 -0.006 0.000 2.158 157 D HA -0.108 4.532 4.640 0.000 0.000 0.197 157 D C 2.673 178.961 176.300 -0.019 0.000 0.995 157 D CA 1.755 55.749 54.000 -0.010 0.000 0.846 157 D CB -0.423 40.376 40.800 -0.003 0.000 0.941 157 D HN 0.523 nan 8.370 nan 0.000 0.456 158 A N 1.317 124.124 122.820 -0.021 0.000 1.892 158 A HA -0.148 4.172 4.320 0.000 0.000 0.218 158 A C 2.393 179.932 177.584 -0.075 0.000 1.188 158 A CA 2.671 54.686 52.037 -0.037 0.000 0.631 158 A CB -0.871 18.102 19.000 -0.044 0.000 0.822 158 A HN 0.266 nan 8.150 nan 0.000 0.447 159 A N -1.109 121.661 122.820 -0.082 0.000 1.877 159 A HA -0.108 4.212 4.320 0.000 0.000 0.216 159 A C 2.332 179.906 177.584 -0.017 0.000 1.186 159 A CA 2.443 54.429 52.037 -0.085 0.000 0.620 159 A CB -1.421 17.590 19.000 0.018 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 T N -0.535 114.009 114.554 -0.017 0.000 2.684 160 T HA -0.169 4.181 4.350 0.000 0.000 0.267 160 T C 1.876 176.527 174.700 -0.081 0.000 1.036 160 T CA 1.533 63.616 62.100 -0.028 0.000 1.148 160 T CB -0.252 68.598 68.868 -0.030 0.000 0.863 160 T HN 0.639 nan 8.240 nan 0.000 0.436 161 E N 0.679 120.820 120.200 -0.097 0.000 2.072 161 E HA -0.104 4.247 4.350 0.000 0.000 0.191 161 E C 2.511 178.966 176.600 -0.243 0.000 0.985 161 E CA 0.926 57.207 56.400 -0.197 0.000 0.801 161 E CB -0.179 29.473 29.700 -0.079 0.000 0.750 161 E HN 0.462 nan 8.360 nan 0.000 0.452 162 A N 1.466 124.263 122.820 -0.039 0.000 1.883 162 A HA -0.235 4.085 4.320 0.000 0.000 0.217 162 A C 1.914 179.554 177.584 0.095 0.000 1.186 162 A CA 1.805 53.896 52.037 0.090 0.000 0.624 162 A CB -0.700 18.300 19.000 -0.000 0.000 0.822 162 A HN 0.235 nan 8.150 nan 0.000 0.444 163 N N 0.430 119.172 118.700 0.070 0.000 2.223 163 N HA -0.144 4.596 4.740 0.000 0.000 0.185 163 N C 2.057 177.580 175.510 0.021 0.000 1.016 163 N CA 1.746 54.854 53.050 0.096 0.000 0.863 163 N CB -0.451 38.094 38.487 0.096 0.000 0.983 163 N HN 0.672 nan 8.380 nan 0.000 0.429 164 S N -0.255 115.371 115.700 -0.125 0.000 2.370 164 S HA -0.158 4.312 4.470 0.000 0.000 0.226 164 S C 1.835 176.384 174.600 -0.085 0.000 1.033 164 S CA 0.875 58.968 58.200 -0.179 0.000 1.011 164 S CB -0.717 62.253 63.200 -0.383 0.000 0.852 164 S HN 0.296 nan 8.310 nan 0.000 0.457 165 Y N 1.869 122.233 120.300 0.107 0.000 2.220 165 Y HA 0.229 4.779 4.550 -0.000 0.000 0.291 165 Y C 2.377 178.408 175.900 0.218 0.000 1.129 165 Y CA 0.064 58.254 58.100 0.150 0.000 1.161 165 Y CB -0.893 37.627 38.460 0.100 0.000 0.997 165 Y HN 0.195 nan 8.280 nan 0.000 0.522 166 L N -0.276 121.132 121.223 0.309 0.000 2.046 166 L HA -0.234 4.106 4.340 0.000 0.000 0.208 166 L C 1.845 178.833 176.870 0.198 0.000 1.077 166 L CA 1.503 56.490 54.840 0.245 0.000 0.747 166 L CB -0.412 41.766 42.059 0.197 0.000 0.896 166 L HN 0.180 nan 8.230 nan 0.000 0.432 167 D N -1.454 119.047 120.400 0.168 0.000 2.277 167 D HA -0.181 4.459 4.640 0.000 0.000 0.208 167 D C 1.837 178.235 176.300 0.163 0.000 0.962 167 D CA 0.837 54.915 54.000 0.129 0.000 0.865 167 D CB 0.084 40.938 40.800 0.091 0.000 0.939 167 D HN 0.324 nan 8.370 nan 0.000 0.510 168 Y N 1.867 122.229 120.300 0.103 0.000 2.200 168 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 168 Y C 2.268 178.242 175.900 0.123 0.000 1.137 168 Y CA 1.524 59.690 58.100 0.111 0.000 1.163 168 Y CB -0.299 38.258 38.460 0.161 0.000 0.988 168 Y HN -0.070 nan 8.280 nan 0.000 0.518 169 A N 0.508 123.456 122.820 0.212 0.000 1.902 169 A HA -0.173 4.147 4.320 0.000 0.000 0.217 169 A C 2.291 179.908 177.584 0.056 0.000 1.181 169 A CA 1.991 54.122 52.037 0.157 0.000 0.623 169 A CB -1.177 18.027 19.000 0.339 0.000 0.818 169 A HN 0.573 nan 8.150 nan 0.000 0.443 170 I N -0.280 120.327 120.570 0.061 0.000 2.361 170 I HA -0.256 3.914 4.170 0.000 0.000 0.251 170 I C 1.984 178.095 176.117 -0.009 0.000 1.133 170 I CA 1.481 62.799 61.300 0.030 0.000 1.413 170 I CB -0.399 37.630 38.000 0.047 0.000 1.073 170 I HN 0.341 nan 8.210 nan 0.000 0.424 171 N N 0.648 119.321 118.700 -0.045 0.000 2.354 171 N HA -0.027 4.713 4.740 0.000 0.000 0.179 171 N C 1.760 177.198 175.510 -0.120 0.000 1.021 171 N CA 1.033 54.039 53.050 -0.073 0.000 0.887 171 N CB -0.090 38.354 38.487 -0.072 0.000 0.974 171 N HN 0.284 nan 8.380 nan 0.000 0.437 172 A N -0.142 122.565 122.820 -0.188 0.000 2.119 172 A HA 0.078 4.398 4.320 0.000 0.000 0.217 172 A C 1.654 179.189 177.584 -0.081 0.000 1.153 172 A CA 0.743 52.672 52.037 -0.179 0.000 0.692 172 A CB -0.232 18.621 19.000 -0.245 0.000 0.799 172 A HN 0.227 nan 8.150 nan 0.000 0.458 173 L N -0.149 121.046 121.223 -0.047 0.000 2.616 173 L HA 0.136 4.476 4.340 0.000 0.000 0.229 173 L C 0.887 177.743 176.870 -0.023 0.000 1.110 173 L CA 0.334 55.160 54.840 -0.023 0.000 0.884 173 L CB 0.094 42.154 42.059 0.003 0.000 1.115 173 L HN 0.466 nan 8.230 nan 0.000 0.481 174 S N 0.000 115.685 115.700 -0.025 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 174 S CB 0.000 63.200 63.200 0.000 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517