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 3aj1_1_G DATA FIRST_RESID 6 DATA SEQUENCE KKPDFTLFLQ TLSWEIDDQV GIEVRNELLR EVGRGXGTRI XPPPCQTVDK DATA SEQUENCE LQIELNALLA LIGWGTVTLE LLSEDQSLRI VHENLPQVGS AGEPSGTWLA DATA SEQUENCE PVLEGLYGRW VTSQAGAFGD YVVTRDVDAE DLNAVPRQTI IXYXRVRSSA DATA SEQUENCE T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.577 176.600 -0.039 0.000 0.988 6 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 6 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 7 K N 3.112 123.492 120.400 -0.033 0.000 2.350 7 K HA 0.260 4.580 4.320 -0.000 0.000 0.279 7 K C -2.511 174.034 176.600 -0.093 0.000 1.027 7 K CA -1.425 54.840 56.287 -0.036 0.000 0.969 7 K CB 0.089 32.587 32.500 -0.002 0.000 0.954 7 K HN 0.105 nan 8.250 nan 0.000 0.474 8 P HA 0.019 nan 4.420 nan 0.000 0.265 8 P C -0.578 176.438 177.300 -0.473 0.000 1.193 8 P CA -0.003 62.871 63.100 -0.378 0.000 0.765 8 P CB 0.422 31.793 31.700 -0.548 0.000 0.823 9 D N 1.357 121.498 120.400 -0.431 0.000 2.193 9 D HA 0.234 4.874 4.640 -0.000 0.000 0.244 9 D C -0.413 175.633 176.300 -0.423 0.000 1.064 9 D CA -0.439 53.387 54.000 -0.290 0.000 0.845 9 D CB 0.493 41.221 40.800 -0.120 0.000 1.148 9 D HN 0.148 nan 8.370 nan 0.000 0.464 10 F N 1.087 121.083 119.950 0.077 0.000 2.682 10 F HA 0.117 4.644 4.527 -0.000 0.000 0.308 10 F C 2.232 178.130 175.800 0.163 0.000 1.093 10 F CA -0.204 57.876 58.000 0.133 0.000 1.244 10 F CB 0.213 39.299 39.000 0.144 0.000 1.052 10 F HN 0.295 nan 8.300 nan 0.000 0.573 11 T N 1.418 116.097 114.554 0.208 0.000 2.652 11 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 11 T C 2.227 176.981 174.700 0.090 0.000 1.039 11 T CA 1.190 63.367 62.100 0.129 0.000 1.153 11 T CB -0.307 68.598 68.868 0.062 0.000 0.863 11 T HN 0.192 nan 8.240 nan 0.000 0.428 12 L N 0.431 121.698 121.223 0.073 0.000 2.046 12 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 12 L C 2.235 179.147 176.870 0.070 0.000 1.077 12 L CA 1.877 56.737 54.840 0.033 0.000 0.747 12 L CB -0.873 41.195 42.059 0.015 0.000 0.896 12 L HN 0.292 nan 8.230 nan 0.000 0.432 13 F N 0.070 120.045 119.950 0.042 0.000 2.134 13 F HA -0.250 4.277 4.527 0.000 0.000 0.299 13 F C 2.108 177.929 175.800 0.034 0.000 1.097 13 F CA 1.266 59.307 58.000 0.068 0.000 1.264 13 F CB -0.129 38.981 39.000 0.183 0.000 1.001 13 F HN 0.024 nan 8.300 nan 0.000 0.479 14 L N 0.530 121.781 121.223 0.046 0.000 2.156 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 14 L C 2.382 179.083 176.870 -0.282 0.000 1.095 14 L CA 1.495 56.270 54.840 -0.109 0.000 0.770 14 L CB -1.499 40.632 42.059 0.120 0.000 0.914 14 L HN 0.277 nan 8.230 nan 0.000 0.439 15 Q N -0.988 118.697 119.800 -0.190 0.000 2.020 15 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 15 Q C 2.120 177.957 176.000 -0.271 0.000 0.982 15 Q CA 2.393 58.067 55.803 -0.215 0.000 0.838 15 Q CB -0.307 28.331 28.738 -0.168 0.000 0.899 15 Q HN 0.646 nan 8.270 nan 0.000 0.423 16 T N -0.197 114.183 114.554 -0.292 0.000 2.788 16 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 16 T C 1.802 176.337 174.700 -0.274 0.000 1.044 16 T CA 1.055 62.983 62.100 -0.286 0.000 1.139 16 T CB -0.296 68.427 68.868 -0.241 0.000 0.867 16 T HN 0.146 nan 8.240 nan 0.000 0.454 17 L N 2.522 123.475 121.223 -0.449 0.000 2.027 17 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 17 L C 2.747 179.421 176.870 -0.328 0.000 1.074 17 L CA 2.238 56.813 54.840 -0.441 0.000 0.745 17 L CB -0.982 40.685 42.059 -0.653 0.000 0.898 17 L HN 0.492 nan 8.230 nan 0.000 0.433 18 S N -1.480 113.852 115.700 -0.614 0.000 2.370 18 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 18 S C 1.812 176.207 174.600 -0.341 0.000 1.033 18 S CA 1.368 58.970 58.200 -0.997 0.000 1.011 18 S CB -1.485 60.452 63.200 -2.105 0.000 0.852 18 S HN 0.597 nan 8.310 nan 0.000 0.457 19 W N 2.073 123.133 121.300 -0.399 0.000 2.335 19 W HA 0.052 4.712 4.660 -0.000 0.000 0.311 19 W C 2.855 179.295 176.519 -0.131 0.000 1.213 19 W CA 1.289 58.504 57.345 -0.217 0.000 1.274 19 W CB -0.804 28.543 29.460 -0.188 0.000 1.148 19 W HN 0.348 nan 8.180 nan 0.000 0.498 20 E N 0.386 120.650 120.200 0.107 0.000 2.077 20 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 20 E C 1.949 178.575 176.600 0.044 0.000 0.989 20 E CA 1.687 58.121 56.400 0.057 0.000 0.800 20 E CB -0.706 28.999 29.700 0.009 0.000 0.746 20 E HN 0.271 nan 8.360 nan 0.000 0.452 21 I N 0.624 121.224 120.570 0.050 0.000 2.286 21 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 21 I C 1.557 177.730 176.117 0.094 0.000 1.115 21 I CA 1.339 62.699 61.300 0.099 0.000 1.392 21 I CB -0.256 37.861 38.000 0.195 0.000 1.065 21 I HN 0.081 nan 8.210 nan 0.000 0.418 22 D N 0.569 121.011 120.400 0.070 0.000 2.144 22 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 22 D C 1.782 178.068 176.300 -0.024 0.000 0.978 22 D CA 1.229 55.243 54.000 0.023 0.000 0.833 22 D CB -0.201 40.557 40.800 -0.071 0.000 0.961 22 D HN 0.286 nan 8.370 nan 0.000 0.470 23 D N -0.082 120.301 120.400 -0.028 0.000 2.149 23 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 23 D C 1.713 178.013 176.300 -0.000 0.000 0.972 23 D CA 1.069 55.055 54.000 -0.023 0.000 0.835 23 D CB 0.059 40.862 40.800 0.005 0.000 0.966 23 D HN 0.174 nan 8.370 nan 0.000 0.476 24 Q N -0.634 119.176 119.800 0.016 0.000 2.212 24 Q HA 0.090 4.430 4.340 -0.000 0.000 0.199 24 Q C 0.659 176.669 176.000 0.016 0.000 0.950 24 Q CA 0.656 56.470 55.803 0.019 0.000 0.863 24 Q CB 0.863 29.618 28.738 0.027 0.000 0.944 24 Q HN 0.329 nan 8.270 nan 0.000 0.465 25 V N -4.347 115.579 119.914 0.020 0.000 3.141 25 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 25 V C 0.135 176.237 176.094 0.013 0.000 1.157 25 V CA -0.849 61.462 62.300 0.018 0.000 1.041 25 V CB 1.057 32.895 31.823 0.025 0.000 1.071 25 V HN 0.088 nan 8.190 nan 0.000 0.441 26 G N -0.133 108.670 108.800 0.006 0.000 2.699 26 G HA2 0.332 4.292 3.960 -0.000 0.000 0.246 26 G HA3 0.332 4.292 3.960 -0.000 0.000 0.246 26 G C 0.640 175.543 174.900 0.005 0.000 1.219 26 G CA -0.027 45.073 45.100 -0.000 0.000 0.866 26 G HN 0.948 nan 8.290 nan 0.000 0.572 27 I N -0.063 120.506 120.570 -0.002 0.000 2.208 27 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 27 I C 2.526 178.632 176.117 -0.018 0.000 1.097 27 I CA 1.253 62.551 61.300 -0.003 0.000 1.363 27 I CB 0.052 38.046 38.000 -0.009 0.000 1.051 27 I HN 0.451 nan 8.210 nan 0.000 0.413 28 E N 0.039 120.228 120.200 -0.018 0.000 2.112 28 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 28 E C 2.375 178.958 176.600 -0.028 0.000 0.979 28 E CA 0.941 57.326 56.400 -0.025 0.000 0.814 28 E CB -0.342 29.346 29.700 -0.019 0.000 0.762 28 E HN 0.324 nan 8.360 nan 0.000 0.460 29 V N 1.900 121.804 119.914 -0.017 0.000 2.515 29 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 29 V C 2.592 178.673 176.094 -0.021 0.000 1.058 29 V CA 1.701 63.992 62.300 -0.015 0.000 1.064 29 V CB -0.532 31.289 31.823 -0.003 0.000 0.675 29 V HN 0.207 nan 8.190 nan 0.000 0.461 30 R N 0.594 121.082 120.500 -0.018 0.000 2.073 30 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 30 R C 2.063 178.287 176.300 -0.126 0.000 1.120 30 R CA 1.810 57.889 56.100 -0.035 0.000 0.967 30 R CB -0.300 30.015 30.300 0.025 0.000 0.862 30 R HN 0.465 nan 8.270 nan 0.000 0.436 31 N N 0.987 119.615 118.700 -0.120 0.000 2.166 31 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 31 N C 1.525 176.966 175.510 -0.116 0.000 1.019 31 N CA 1.049 54.011 53.050 -0.146 0.000 0.856 31 N CB -0.202 38.219 38.487 -0.109 0.000 0.993 31 N HN 0.271 nan 8.380 nan 0.000 0.426 32 E N 0.618 120.771 120.200 -0.078 0.000 2.107 32 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 32 E C 1.942 178.501 176.600 -0.068 0.000 0.982 32 E CA 0.148 56.510 56.400 -0.063 0.000 0.809 32 E CB -0.310 29.365 29.700 -0.041 0.000 0.756 32 E HN 0.225 nan 8.360 nan 0.000 0.459 33 L N 0.542 121.724 121.223 -0.068 0.000 2.012 33 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 33 L C 2.091 178.904 176.870 -0.094 0.000 1.073 33 L CA 1.433 56.236 54.840 -0.062 0.000 0.748 33 L CB -0.608 41.428 42.059 -0.040 0.000 0.891 33 L HN 0.101 nan 8.230 nan 0.000 0.431 34 L N -0.306 120.824 121.223 -0.155 0.000 2.056 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 34 L C 2.763 179.545 176.870 -0.148 0.000 1.078 34 L CA 1.599 56.321 54.840 -0.197 0.000 0.749 34 L CB -1.210 40.640 42.059 -0.349 0.000 0.901 34 L HN 0.314 nan 8.230 nan 0.000 0.433 35 R N -0.562 119.860 120.500 -0.129 0.000 2.103 35 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 35 R C 2.127 178.367 176.300 -0.100 0.000 1.142 35 R CA 1.515 57.552 56.100 -0.106 0.000 0.960 35 R CB -0.218 30.034 30.300 -0.080 0.000 0.858 35 R HN 0.271 nan 8.270 nan 0.000 0.439 36 E N 0.227 120.376 120.200 -0.085 0.000 2.150 36 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 36 E C 1.781 178.330 176.600 -0.085 0.000 0.985 36 E CA 0.714 57.070 56.400 -0.073 0.000 0.814 36 E CB 0.126 29.794 29.700 -0.053 0.000 0.752 36 E HN 0.044 nan 8.360 nan 0.000 0.466 37 V N -0.219 119.640 119.914 -0.091 0.000 2.427 37 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 37 V C 2.190 178.196 176.094 -0.146 0.000 1.051 37 V CA 1.754 63.997 62.300 -0.095 0.000 1.048 37 V CB -0.854 30.928 31.823 -0.068 0.000 0.666 37 V HN 0.466 nan 8.190 nan 0.000 0.456 38 G N 0.168 108.864 108.800 -0.172 0.000 2.433 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 38 G C 1.714 176.444 174.900 -0.283 0.000 1.186 38 G CA 0.865 45.810 45.100 -0.260 0.000 0.779 38 G HN 0.433 nan 8.290 nan 0.000 0.543 39 R N 0.553 120.935 120.500 -0.195 0.000 2.091 39 R HA 0.021 4.361 4.340 -0.000 0.000 0.238 39 R C 2.078 178.291 176.300 -0.144 0.000 1.136 39 R CA 0.578 56.583 56.100 -0.158 0.000 0.959 39 R CB -0.808 29.435 30.300 -0.095 0.000 0.856 39 R HN 0.363 nan 8.270 nan 0.000 0.437 43 T N -1.665 112.880 114.554 -0.016 0.000 3.107 43 T HA 0.317 4.667 4.350 -0.000 0.000 0.249 43 T C 1.841 176.552 174.700 0.017 0.000 1.096 43 T CA 0.330 62.438 62.100 0.013 0.000 1.012 43 T CB 0.183 69.047 68.868 -0.008 0.000 0.977 43 T HN 0.217 nan 8.240 nan 0.000 0.527 44 R N 0.557 121.067 120.500 0.017 0.000 2.257 44 R HA 0.462 4.802 4.340 -0.000 0.000 0.195 44 R C 1.079 177.401 176.300 0.038 0.000 0.921 44 R CA 0.422 56.528 56.100 0.010 0.000 1.069 44 R CB 0.417 30.703 30.300 -0.022 0.000 1.115 44 R HN 0.542 nan 8.270 nan 0.000 0.571 48 P HA 0.307 nan 4.420 nan 0.000 0.275 48 P C -2.539 174.725 177.300 -0.061 0.000 1.266 48 P CA -1.043 62.016 63.100 -0.070 0.000 0.793 48 P CB -0.685 30.977 31.700 -0.063 0.000 1.074 49 P HA 0.124 nan 4.420 nan 0.000 0.273 49 P C -0.491 176.784 177.300 -0.041 0.000 1.319 49 P CA -0.132 62.942 63.100 -0.042 0.000 0.885 49 P CB -0.185 31.489 31.700 -0.044 0.000 1.015 50 C N 4.052 123.328 119.300 -0.040 0.000 2.452 50 C HA 0.167 4.627 4.460 -0.000 0.000 0.379 50 C C 2.318 177.290 174.990 -0.029 0.000 1.275 50 C CA -0.485 58.510 59.018 -0.037 0.000 2.056 50 C CB 0.668 28.383 27.740 -0.041 0.000 2.506 50 C HN 0.564 nan 8.230 nan 0.000 0.560 51 Q N 0.928 120.712 119.800 -0.027 0.000 2.046 51 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 51 Q C 1.265 177.254 176.000 -0.017 0.000 0.975 51 Q CA 1.325 57.115 55.803 -0.021 0.000 0.836 51 Q CB -0.341 28.386 28.738 -0.018 0.000 0.896 51 Q HN 0.834 nan 8.270 nan 0.000 0.428 52 T N -1.019 113.524 114.554 -0.019 0.000 2.949 52 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 52 T C 1.122 175.808 174.700 -0.022 0.000 1.034 52 T CA -0.623 61.466 62.100 -0.018 0.000 1.018 52 T CB 1.720 70.578 68.868 -0.017 0.000 1.135 52 T HN -0.153 nan 8.240 nan 0.000 0.532 53 V N 1.815 121.715 119.914 -0.023 0.000 2.667 53 V HA -0.003 4.117 4.120 -0.000 0.000 0.252 53 V C 2.119 178.196 176.094 -0.028 0.000 1.065 53 V CA 2.199 64.482 62.300 -0.028 0.000 1.083 53 V CB -0.489 31.315 31.823 -0.031 0.000 0.692 53 V HN 0.936 nan 8.190 nan 0.000 0.468 54 D N -0.263 120.122 120.400 -0.025 0.000 2.234 54 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 54 D C 2.197 178.481 176.300 -0.027 0.000 0.962 54 D CA 0.933 54.918 54.000 -0.025 0.000 0.855 54 D CB 0.065 40.852 40.800 -0.021 0.000 0.951 54 D HN 0.340 nan 8.370 nan 0.000 0.500 55 K N -0.394 119.989 120.400 -0.028 0.000 2.167 55 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 55 K C 1.846 178.421 176.600 -0.042 0.000 1.052 55 K CA 0.291 56.558 56.287 -0.034 0.000 0.956 55 K CB 0.047 32.528 32.500 -0.032 0.000 0.735 55 K HN 0.130 nan 8.250 nan 0.000 0.451 56 L N 1.881 123.081 121.223 -0.039 0.000 2.056 56 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 56 L C 2.469 179.315 176.870 -0.041 0.000 1.078 56 L CA 1.722 56.536 54.840 -0.043 0.000 0.749 56 L CB -0.493 41.551 42.059 -0.025 0.000 0.901 56 L HN 0.170 nan 8.230 nan 0.000 0.433 57 Q N -0.438 119.345 119.800 -0.029 0.000 2.096 57 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 57 Q C 2.254 178.239 176.000 -0.026 0.000 0.982 57 Q CA 2.464 58.255 55.803 -0.020 0.000 0.850 57 Q CB -0.240 28.484 28.738 -0.024 0.000 0.901 57 Q HN 0.661 nan 8.270 nan 0.000 0.422 58 I N 0.790 121.340 120.570 -0.035 0.000 2.226 58 I HA -0.262 3.909 4.170 -0.000 0.000 0.245 58 I C 2.235 178.316 176.117 -0.060 0.000 1.100 58 I CA 1.108 62.384 61.300 -0.039 0.000 1.374 58 I CB -0.332 37.647 38.000 -0.036 0.000 1.057 58 I HN 0.257 nan 8.210 nan 0.000 0.413 59 E N 0.395 120.546 120.200 -0.083 0.000 2.150 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 59 E C 2.204 178.684 176.600 -0.201 0.000 0.985 59 E CA 1.022 57.344 56.400 -0.131 0.000 0.814 59 E CB -0.110 29.506 29.700 -0.140 0.000 0.752 59 E HN 0.318 nan 8.360 nan 0.000 0.466 60 L N 1.852 122.969 121.223 -0.178 0.000 2.072 60 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 60 L C 1.899 178.718 176.870 -0.085 0.000 1.079 60 L CA 1.277 55.987 54.840 -0.218 0.000 0.752 60 L CB -0.893 41.171 42.059 0.008 0.000 0.906 60 L HN 0.069 nan 8.230 nan 0.000 0.436 61 N N -0.213 118.478 118.700 -0.014 0.000 2.149 61 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 61 N C 1.821 177.329 175.510 -0.005 0.000 1.019 61 N CA 1.443 54.503 53.050 0.017 0.000 0.857 61 N CB -0.115 38.378 38.487 0.010 0.000 0.997 61 N HN 0.357 nan 8.380 nan 0.000 0.426 62 A N 1.540 124.332 122.820 -0.047 0.000 1.908 62 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 62 A C 2.400 179.952 177.584 -0.054 0.000 1.181 62 A CA 1.051 53.058 52.037 -0.049 0.000 0.627 62 A CB -0.737 18.221 19.000 -0.070 0.000 0.818 62 A HN 0.213 nan 8.150 nan 0.000 0.445 63 L N -0.795 120.356 121.223 -0.120 0.000 2.093 63 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 63 L C 2.490 179.373 176.870 0.022 0.000 1.085 63 L CA 0.753 55.522 54.840 -0.118 0.000 0.755 63 L CB -0.499 41.336 42.059 -0.374 0.000 0.904 63 L HN 0.357 nan 8.230 nan 0.000 0.435 64 L N -0.282 120.991 121.223 0.082 0.000 2.083 64 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 64 L C 2.835 179.802 176.870 0.162 0.000 1.083 64 L CA 1.071 56.031 54.840 0.199 0.000 0.752 64 L CB -0.682 41.537 42.059 0.267 0.000 0.899 64 L HN 0.244 nan 8.230 nan 0.000 0.433 65 A N -0.291 122.586 122.820 0.096 0.000 1.968 65 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 65 A C 2.162 179.793 177.584 0.078 0.000 1.169 65 A CA 1.004 53.091 52.037 0.084 0.000 0.638 65 A CB -0.502 18.527 19.000 0.048 0.000 0.812 65 A HN 0.286 nan 8.150 nan 0.000 0.446 66 L N 0.174 121.430 121.223 0.055 0.000 2.127 66 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 66 L C 1.970 178.879 176.870 0.065 0.000 1.089 66 L CA 2.064 56.929 54.840 0.043 0.000 0.757 66 L CB -0.249 41.819 42.059 0.015 0.000 0.899 66 L HN 0.655 nan 8.230 nan 0.000 0.434 67 I N -6.067 114.557 120.570 0.091 0.000 4.227 67 I HA 0.478 4.648 4.170 -0.000 0.000 0.334 67 I C 1.298 177.599 176.117 0.307 0.000 1.341 67 I CA 0.445 61.820 61.300 0.125 0.000 1.123 67 I CB -0.094 37.869 38.000 -0.062 0.000 1.097 67 I HN 0.153 nan 8.210 nan 0.000 0.399 68 G N 1.379 110.349 108.800 0.283 0.000 2.182 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 68 G C -0.252 174.891 174.900 0.406 0.000 1.042 68 G CA 0.198 45.473 45.100 0.291 0.000 0.775 68 G HN 0.555 nan 8.290 nan 0.000 0.501 69 W N 0.750 122.133 121.300 0.138 0.000 3.305 69 W HA 0.510 5.170 4.660 0.000 0.000 0.392 69 W C 1.407 178.086 176.519 0.267 0.000 1.121 69 W CA 0.540 58.002 57.345 0.195 0.000 1.909 69 W CB -0.080 29.495 29.460 0.193 0.000 1.065 69 W HN 1.266 nan 8.180 nan 0.000 0.714 70 G N 0.437 109.405 108.800 0.280 0.000 2.451 70 G HA2 0.018 3.978 3.960 -0.000 0.000 0.208 70 G HA3 0.018 3.978 3.960 -0.000 0.000 0.208 70 G C -0.215 174.673 174.900 -0.019 0.000 1.248 70 G CA -0.343 44.807 45.100 0.084 0.000 0.989 70 G HN 0.368 nan 8.290 nan 0.000 0.559 71 T N -3.430 110.996 114.554 -0.214 0.000 2.896 71 T HA 0.809 5.159 4.350 -0.000 0.000 0.297 71 T C -0.990 173.579 174.700 -0.219 0.000 1.108 71 T CA 0.057 62.076 62.100 -0.136 0.000 1.004 71 T CB 1.999 70.831 68.868 -0.061 0.000 1.159 71 T HN 2.165 nan 8.240 nan 0.000 0.499 72 V N 1.819 121.699 119.914 -0.057 0.000 2.789 72 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 72 V C -0.645 175.429 176.094 -0.034 0.000 1.073 72 V CA -0.240 62.047 62.300 -0.022 0.000 0.921 72 V CB 2.275 34.177 31.823 0.133 0.000 1.009 72 V HN 1.447 nan 8.190 nan 0.000 0.426 73 T N 4.953 119.471 114.554 -0.060 0.000 2.856 73 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 73 T C -0.834 173.811 174.700 -0.092 0.000 1.008 73 T CA -0.675 61.388 62.100 -0.061 0.000 0.997 73 T CB 1.491 70.327 68.868 -0.053 0.000 0.992 73 T HN 0.556 nan 8.240 nan 0.000 0.454 74 L N 2.113 123.289 121.223 -0.080 0.000 2.325 74 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 74 L C 0.074 176.900 176.870 -0.075 0.000 1.004 74 L CA -0.666 54.117 54.840 -0.094 0.000 0.823 74 L CB 1.727 43.740 42.059 -0.077 0.000 1.236 74 L HN 0.771 nan 8.230 nan 0.000 0.415 75 E N 3.701 123.850 120.200 -0.085 0.000 2.191 75 E HA 0.290 4.640 4.350 -0.000 0.000 0.263 75 E C -1.170 175.403 176.600 -0.046 0.000 0.881 75 E CA -0.782 55.584 56.400 -0.057 0.000 0.757 75 E CB 1.835 31.505 29.700 -0.049 0.000 1.147 75 E HN 0.391 nan 8.360 nan 0.000 0.414 76 L N 5.583 126.788 121.223 -0.030 0.000 2.410 76 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 76 L C -0.923 175.950 176.870 0.004 0.000 1.144 76 L CA -0.036 54.795 54.840 -0.016 0.000 0.863 76 L CB 0.570 42.620 42.059 -0.015 0.000 1.140 76 L HN 0.641 nan 8.230 nan 0.000 0.463 77 L N 4.752 125.990 121.223 0.024 0.000 2.435 77 L HA 0.172 4.512 4.340 -0.000 0.000 0.253 77 L C 1.424 178.317 176.870 0.038 0.000 1.087 77 L CA 0.139 55.004 54.840 0.042 0.000 0.950 77 L CB 0.769 42.877 42.059 0.083 0.000 1.304 77 L HN 0.760 nan 8.230 nan 0.000 0.453 78 S N 1.078 116.794 115.700 0.026 0.000 2.374 78 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 78 S C 1.456 176.072 174.600 0.027 0.000 1.037 78 S CA 1.627 59.842 58.200 0.024 0.000 1.024 78 S CB -0.043 63.168 63.200 0.018 0.000 0.861 78 S HN 0.598 nan 8.310 nan 0.000 0.456 79 E N 1.890 122.105 120.200 0.025 0.000 2.038 79 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 79 E C 1.724 178.337 176.600 0.022 0.000 1.000 79 E CA 1.456 57.869 56.400 0.021 0.000 0.803 79 E CB -0.713 28.998 29.700 0.018 0.000 0.750 79 E HN 0.717 nan 8.360 nan 0.000 0.448 80 D N -0.081 120.337 120.400 0.029 0.000 2.363 80 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 80 D C -0.388 175.933 176.300 0.036 0.000 1.020 80 D CA 0.104 54.119 54.000 0.025 0.000 0.892 80 D CB -0.052 40.767 40.800 0.032 0.000 0.900 80 D HN 0.079 nan 8.370 nan 0.000 0.531 81 Q N -0.242 119.584 119.800 0.043 0.000 2.443 81 Q HA -0.204 4.136 4.340 -0.000 0.000 0.337 81 Q C -0.908 175.135 176.000 0.072 0.000 1.401 81 Q CA 0.778 56.613 55.803 0.054 0.000 0.943 81 Q CB -2.064 26.706 28.738 0.053 0.000 1.177 81 Q HN 0.436 nan 8.270 nan 0.000 0.394 82 S N -1.054 114.693 115.700 0.077 0.000 2.565 82 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 82 S C -1.281 173.361 174.600 0.070 0.000 1.153 82 S CA -1.249 57.014 58.200 0.105 0.000 0.835 82 S CB 2.023 65.345 63.200 0.203 0.000 1.122 82 S HN 0.280 nan 8.310 nan 0.000 0.462 83 L N 1.923 123.167 121.223 0.034 0.000 2.276 83 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 83 L C 0.207 177.016 176.870 -0.101 0.000 1.024 83 L CA -0.462 54.356 54.840 -0.036 0.000 0.826 83 L CB 1.047 43.058 42.059 -0.079 0.000 1.211 83 L HN 0.860 nan 8.230 nan 0.000 0.422 84 R N 5.306 125.701 120.500 -0.175 0.000 2.389 84 R HA 0.447 4.787 4.340 -0.000 0.000 0.295 84 R C -1.067 175.028 176.300 -0.342 0.000 1.075 84 R CA -0.180 55.646 56.100 -0.457 0.000 1.005 84 R CB 0.386 30.459 30.300 -0.379 0.000 0.987 84 R HN 0.718 nan 8.270 nan 0.000 0.452 85 I N 5.131 125.464 120.570 -0.396 0.000 2.382 85 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 85 I C -0.668 175.304 176.117 -0.243 0.000 1.007 85 I CA -0.874 60.236 61.300 -0.317 0.000 1.142 85 I CB 1.985 39.746 38.000 -0.398 0.000 1.289 85 I HN 0.262 nan 8.210 nan 0.000 0.453 86 V N 5.678 125.492 119.914 -0.166 0.000 2.328 86 V HA 0.224 4.344 4.120 -0.000 0.000 0.278 86 V C -0.398 175.696 176.094 -0.000 0.000 1.021 86 V CA -0.585 61.671 62.300 -0.074 0.000 0.838 86 V CB 0.955 32.739 31.823 -0.065 0.000 0.999 86 V HN 0.614 nan 8.190 nan 0.000 0.447 87 H N 3.662 122.724 119.070 -0.013 0.000 2.541 87 H HA 0.488 5.044 4.556 -0.000 0.000 0.316 87 H C -0.151 175.222 175.328 0.074 0.000 1.043 87 H CA -0.344 55.752 56.048 0.079 0.000 1.232 87 H CB 0.910 30.789 29.762 0.194 0.000 1.406 87 H HN 0.701 nan 8.280 nan 0.000 0.469 88 E N 3.535 123.654 120.200 -0.134 0.000 2.216 88 E HA 0.163 4.513 4.350 -0.000 0.000 0.279 88 E C -0.320 176.268 176.600 -0.021 0.000 0.997 88 E CA -0.732 55.650 56.400 -0.031 0.000 0.817 88 E CB 0.962 30.637 29.700 -0.042 0.000 1.096 88 E HN 0.834 nan 8.360 nan 0.000 0.393 89 N N 1.146 119.893 118.700 0.078 0.000 2.780 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 89 N C -0.811 174.789 175.510 0.150 0.000 1.076 89 N CA -0.104 52.995 53.050 0.083 0.000 0.688 89 N CB -1.121 37.391 38.487 0.042 0.000 0.957 89 N HN 0.355 nan 8.380 nan 0.000 0.551 90 L N 0.483 121.841 121.223 0.225 0.000 2.578 90 L HA 0.191 4.531 4.340 -0.000 0.000 0.279 90 L C -1.809 175.005 176.870 -0.094 0.000 1.227 90 L CA -0.603 54.284 54.840 0.078 0.000 0.900 90 L CB 0.314 42.383 42.059 0.017 0.000 1.144 90 L HN 0.002 nan 8.230 nan 0.000 0.496 91 P HA -0.008 nan 4.420 nan 0.000 0.264 91 P C -1.318 175.879 177.300 -0.172 0.000 1.193 91 P CA 0.109 63.034 63.100 -0.292 0.000 0.763 91 P CB 0.398 31.755 31.700 -0.571 0.000 0.810 92 Q N 2.051 121.805 119.800 -0.076 0.000 2.261 92 Q HA 0.340 4.680 4.340 -0.000 0.000 0.252 92 Q C -0.848 175.146 176.000 -0.009 0.000 0.915 92 Q CA -0.402 55.388 55.803 -0.021 0.000 0.915 92 Q CB 0.666 29.403 28.738 -0.001 0.000 1.204 92 Q HN 0.179 nan 8.270 nan 0.000 0.421 93 V N 4.496 124.424 119.914 0.023 0.000 2.468 93 V HA 0.368 4.488 4.120 -0.000 0.000 0.256 93 V C 0.344 176.428 176.094 -0.016 0.000 0.998 93 V CA 0.430 62.738 62.300 0.014 0.000 1.114 93 V CB 0.098 31.954 31.823 0.056 0.000 1.378 93 V HN 1.090 nan 8.190 nan 0.000 0.573 94 G N 2.726 111.526 108.800 -0.000 0.000 2.642 94 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 94 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 94 G C 0.707 175.643 174.900 0.060 0.000 1.338 94 G CA 0.251 45.362 45.100 0.018 0.000 0.883 94 G HN 1.235 nan 8.290 nan 0.000 0.570 95 S N -0.222 115.551 115.700 0.121 0.000 2.540 95 S HA 0.660 5.130 4.470 -0.000 0.000 0.218 95 S C 1.262 175.907 174.600 0.074 0.000 0.977 95 S CA 1.321 59.587 58.200 0.110 0.000 0.918 95 S CB 0.277 63.556 63.200 0.130 0.000 0.806 95 S HN 2.241 nan 8.310 nan 0.000 0.496 96 A N 1.197 124.039 122.820 0.036 0.000 2.429 96 A HA 0.622 4.942 4.320 -0.000 0.000 0.242 96 A C 1.137 178.806 177.584 0.142 0.000 1.088 96 A CA 0.385 52.399 52.037 -0.038 0.000 0.784 96 A CB -0.895 17.950 19.000 -0.259 0.000 1.038 96 A HN 1.792 nan 8.150 nan 0.000 0.501 97 G N 0.024 108.936 108.800 0.187 0.000 2.663 97 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 97 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 97 G C -1.103 173.845 174.900 0.081 0.000 1.288 97 G CA -0.208 45.007 45.100 0.192 0.000 0.836 97 G HN 1.067 nan 8.290 nan 0.000 0.584 98 E N 1.293 121.525 120.200 0.053 0.000 2.220 98 E HA 0.552 4.902 4.350 -0.000 0.000 0.256 98 E C -2.001 174.615 176.600 0.027 0.000 0.881 98 E CA -1.441 54.976 56.400 0.029 0.000 0.766 98 E CB 2.022 31.731 29.700 0.014 0.000 1.187 98 E HN 0.566 nan 8.360 nan 0.000 0.419 99 P HA 0.125 nan 4.420 nan 0.000 0.274 99 P C -0.357 176.969 177.300 0.043 0.000 1.246 99 P CA -0.599 62.520 63.100 0.030 0.000 0.795 99 P CB 0.739 32.455 31.700 0.028 0.000 1.006 100 S N -0.223 115.501 115.700 0.039 0.000 2.563 100 S HA 0.313 4.783 4.470 -0.000 0.000 0.294 100 S C 1.453 176.088 174.600 0.058 0.000 1.279 100 S CA 1.141 59.370 58.200 0.050 0.000 1.069 100 S CB -0.536 62.688 63.200 0.040 0.000 0.828 100 S HN 0.954 nan 8.310 nan 0.000 0.497 101 G N 2.180 111.027 108.800 0.078 0.000 2.259 101 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 101 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 101 G C 0.607 175.558 174.900 0.086 0.000 1.001 101 G CA 0.200 45.343 45.100 0.072 0.000 0.627 101 G HN 1.074 nan 8.290 nan 0.000 0.501 102 T N -2.823 111.787 114.554 0.093 0.000 3.264 102 T HA 0.302 4.652 4.350 -0.000 0.000 0.257 102 T C 1.271 176.038 174.700 0.111 0.000 0.976 102 T CA 0.586 62.731 62.100 0.076 0.000 0.908 102 T CB -0.216 68.679 68.868 0.045 0.000 1.082 102 T HN 0.516 nan 8.240 nan 0.000 0.567 103 W N 1.031 122.314 121.300 -0.028 0.000 2.350 103 W HA 0.020 4.680 4.660 -0.000 0.000 0.289 103 W C 1.103 177.606 176.519 -0.026 0.000 1.215 103 W CA 0.481 57.812 57.345 -0.024 0.000 1.236 103 W CB -0.144 29.308 29.460 -0.013 0.000 1.130 103 W HN 0.314 nan 8.180 nan 0.000 0.541 104 L N 0.872 122.128 121.223 0.055 0.000 2.554 104 L HA 0.125 4.465 4.340 -0.000 0.000 0.226 104 L C 2.497 179.293 176.870 -0.123 0.000 1.137 104 L CA 1.224 56.005 54.840 -0.098 0.000 0.863 104 L CB -1.775 40.231 42.059 -0.090 0.000 0.985 104 L HN 0.112 nan 8.230 nan 0.000 0.451 105 A N 1.115 123.876 122.820 -0.099 0.000 1.896 105 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 105 A C -0.110 177.423 177.584 -0.086 0.000 1.206 105 A CA 2.108 54.100 52.037 -0.076 0.000 0.647 105 A CB -1.924 17.051 19.000 -0.041 0.000 0.828 105 A HN 0.347 nan 8.150 nan 0.000 0.455 106 P HA -0.042 nan 4.420 nan 0.000 0.225 106 P C 1.349 178.575 177.300 -0.123 0.000 1.148 106 P CA 0.881 63.906 63.100 -0.124 0.000 0.779 106 P CB -0.199 31.398 31.700 -0.171 0.000 0.780 107 V N -0.534 119.306 119.914 -0.123 0.000 2.490 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 107 V C 2.322 178.335 176.094 -0.134 0.000 1.061 107 V CA 1.515 63.759 62.300 -0.094 0.000 1.064 107 V CB -1.144 30.702 31.823 0.038 0.000 0.670 107 V HN 0.122 nan 8.190 nan 0.000 0.461 108 L N -0.623 120.541 121.223 -0.100 0.000 2.179 108 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 108 L C 2.517 179.364 176.870 -0.039 0.000 1.096 108 L CA 1.216 55.971 54.840 -0.142 0.000 0.779 108 L CB -0.616 41.429 42.059 -0.022 0.000 0.922 108 L HN 0.339 nan 8.230 nan 0.000 0.443 109 E N 0.592 120.787 120.200 -0.008 0.000 2.038 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 109 E C 2.223 178.809 176.600 -0.024 0.000 1.000 109 E CA 1.323 57.736 56.400 0.020 0.000 0.803 109 E CB -0.309 29.390 29.700 -0.002 0.000 0.750 109 E HN 0.547 nan 8.360 nan 0.000 0.448 110 G N 1.231 109.976 108.800 -0.093 0.000 2.421 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 110 G C 1.560 176.325 174.900 -0.225 0.000 1.171 110 G CA 0.641 45.663 45.100 -0.129 0.000 0.775 110 G HN 0.136 nan 8.290 nan 0.000 0.543 111 L N -0.589 120.409 121.223 -0.376 0.000 1.976 111 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 111 L C 2.629 179.074 176.870 -0.709 0.000 1.071 111 L CA 1.643 56.043 54.840 -0.733 0.000 0.746 111 L CB -0.685 40.764 42.059 -1.018 0.000 0.890 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 Y N 0.268 120.397 120.300 -0.285 0.000 2.333 112 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 112 Y C 2.468 178.372 175.900 0.007 0.000 1.144 112 Y CA 1.021 59.102 58.100 -0.032 0.000 1.228 112 Y CB -1.366 37.120 38.460 0.044 0.000 0.985 112 Y HN 0.289 nan 8.280 nan 0.000 0.542 113 G N -0.348 108.499 108.800 0.078 0.000 2.459 113 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 113 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 113 G C 1.819 176.762 174.900 0.072 0.000 1.183 113 G CA 1.085 46.230 45.100 0.074 0.000 0.776 113 G HN 0.227 nan 8.290 nan 0.000 0.552 114 R N -0.915 119.575 120.500 -0.018 0.000 2.092 114 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 114 R C 2.176 178.591 176.300 0.191 0.000 1.119 114 R CA 1.130 57.245 56.100 0.024 0.000 0.970 114 R CB -0.343 29.905 30.300 -0.087 0.000 0.864 114 R HN 0.501 nan 8.270 nan 0.000 0.440 115 W N -1.119 120.208 121.300 0.044 0.000 2.658 115 W HA 0.109 4.769 4.660 0.000 0.000 0.263 115 W C 1.519 178.083 176.519 0.075 0.000 1.274 115 W CA 0.273 57.650 57.345 0.054 0.000 1.343 115 W CB -0.200 29.302 29.460 0.069 0.000 1.106 115 W HN -0.077 nan 8.180 nan 0.000 0.615 116 V N -1.088 119.014 119.914 0.313 0.000 3.085 116 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 116 V C 2.277 178.438 176.094 0.112 0.000 1.114 116 V CA 1.792 64.201 62.300 0.182 0.000 1.108 116 V CB -0.686 31.220 31.823 0.140 0.000 0.798 116 V HN 0.099 nan 8.190 nan 0.000 0.471 117 T N -0.342 114.306 114.554 0.156 0.000 2.665 117 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 117 T C 1.739 176.563 174.700 0.207 0.000 1.035 117 T CA 2.575 64.800 62.100 0.209 0.000 1.151 117 T CB -0.166 68.870 68.868 0.280 0.000 0.862 117 T HN 0.409 nan 8.240 nan 0.000 0.438 118 S N 0.992 116.781 115.700 0.149 0.000 2.577 118 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 118 S C 0.272 174.891 174.600 0.032 0.000 0.962 118 S CA -0.456 57.803 58.200 0.098 0.000 0.921 118 S CB 0.059 63.284 63.200 0.042 0.000 0.789 118 S HN 0.556 nan 8.310 nan 0.000 0.497 119 Q N 0.059 119.880 119.800 0.034 0.000 2.212 119 Q HA 0.575 4.915 4.340 -0.000 0.000 0.238 119 Q C 0.742 176.739 176.000 -0.005 0.000 0.955 119 Q CA 0.079 55.884 55.803 0.004 0.000 0.906 119 Q CB 0.596 29.338 28.738 0.007 0.000 1.215 119 Q HN 0.162 nan 8.270 nan 0.000 0.478 120 A N 0.136 122.949 122.820 -0.013 0.000 2.861 120 A HA -0.165 4.155 4.320 -0.000 0.000 0.261 120 A C 1.068 178.653 177.584 0.001 0.000 1.351 120 A CA 1.634 53.663 52.037 -0.012 0.000 0.904 120 A CB -2.257 16.731 19.000 -0.021 0.000 1.076 120 A HN 1.807 nan 8.150 nan 0.000 0.729 121 G N -2.655 106.150 108.800 0.009 0.000 2.198 121 G HA2 0.219 4.179 3.960 -0.000 0.000 0.257 121 G HA3 0.219 4.179 3.960 -0.000 0.000 0.257 121 G C 0.488 175.439 174.900 0.086 0.000 1.042 121 G CA 1.059 46.181 45.100 0.035 0.000 0.791 121 G HN 2.519 nan 8.290 nan 0.000 0.502 122 A N 0.113 122.989 122.820 0.093 0.000 2.444 122 A HA 0.661 4.981 4.320 -0.000 0.000 0.332 122 A C -0.488 177.318 177.584 0.371 0.000 1.430 122 A CA -0.600 51.526 52.037 0.149 0.000 0.975 122 A CB 0.314 19.285 19.000 -0.049 0.000 1.147 122 A HN 1.082 nan 8.150 nan 0.000 0.524 123 F N 3.109 123.183 119.950 0.206 0.000 2.308 123 F HA 0.656 5.183 4.527 0.000 0.000 0.370 123 F C 0.446 176.344 175.800 0.163 0.000 1.100 123 F CA -0.536 57.575 58.000 0.184 0.000 1.108 123 F CB 0.770 39.826 39.000 0.094 0.000 1.293 123 F HN 0.733 nan 8.300 nan 0.000 0.478 124 G N 4.011 112.960 108.800 0.249 0.000 2.428 124 G HA2 0.243 4.203 3.960 -0.000 0.000 0.305 124 G HA3 0.243 4.203 3.960 -0.000 0.000 0.305 124 G C -2.039 172.583 174.900 -0.463 0.000 1.260 124 G CA -0.750 44.150 45.100 -0.333 0.000 0.853 124 G HN 0.287 nan 8.290 nan 0.000 0.480 125 D N -0.042 119.942 120.400 -0.694 0.000 2.460 125 D HA 0.616 5.256 4.640 -0.000 0.000 0.232 125 D C -1.222 174.781 176.300 -0.495 0.000 1.079 125 D CA -0.237 53.511 54.000 -0.419 0.000 0.864 125 D CB 0.389 41.053 40.800 -0.225 0.000 1.048 125 D HN 0.267 nan 8.370 nan 0.000 0.523 126 Y N 1.313 121.640 120.300 0.044 0.000 2.549 126 Y HA 0.549 5.099 4.550 -0.000 0.000 0.339 126 Y C 0.169 176.096 175.900 0.044 0.000 1.053 126 Y CA -1.350 56.778 58.100 0.046 0.000 1.105 126 Y CB 1.813 40.309 38.460 0.061 0.000 1.258 126 Y HN 0.127 nan 8.280 nan 0.000 0.478 127 V N -0.519 119.521 119.914 0.210 0.000 2.540 127 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 127 V C -0.881 175.292 176.094 0.132 0.000 1.035 127 V CA -1.000 61.379 62.300 0.132 0.000 0.873 127 V CB 1.142 33.014 31.823 0.081 0.000 0.992 127 V HN 0.535 nan 8.190 nan 0.000 0.428 128 V N 3.968 123.948 119.914 0.110 0.000 2.406 128 V HA 0.516 4.636 4.120 -0.000 0.000 0.272 128 V C 0.550 176.696 176.094 0.087 0.000 1.043 128 V CA 0.393 62.754 62.300 0.103 0.000 0.915 128 V CB 1.312 33.203 31.823 0.114 0.000 0.988 128 V HN 1.111 nan 8.190 nan 0.000 0.466 129 T N 6.162 120.777 114.554 0.102 0.000 2.824 129 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 129 T C -0.140 174.627 174.700 0.111 0.000 0.993 129 T CA -0.714 61.441 62.100 0.091 0.000 0.967 129 T CB 0.700 69.618 68.868 0.083 0.000 0.960 129 T HN 0.714 nan 8.240 nan 0.000 0.441 130 R N 3.614 124.160 120.500 0.077 0.000 2.404 130 R HA 0.057 4.397 4.340 -0.000 0.000 0.315 130 R C -0.373 175.989 176.300 0.104 0.000 1.032 130 R CA -0.003 56.145 56.100 0.079 0.000 0.992 130 R CB 0.200 30.526 30.300 0.043 0.000 0.959 130 R HN 0.575 nan 8.270 nan 0.000 0.428 131 D N 5.164 125.664 120.400 0.167 0.000 2.564 131 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 131 D C 1.104 177.475 176.300 0.118 0.000 1.149 131 D CA -0.115 53.987 54.000 0.170 0.000 0.994 131 D CB 0.932 41.937 40.800 0.342 0.000 1.029 131 D HN 0.358 nan 8.370 nan 0.000 0.517 132 V N 2.371 122.327 119.914 0.070 0.000 2.324 132 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 132 V C 2.042 178.165 176.094 0.048 0.000 1.060 132 V CA 1.532 63.862 62.300 0.051 0.000 1.042 132 V CB -0.194 31.648 31.823 0.032 0.000 0.650 132 V HN 0.462 nan 8.190 nan 0.000 0.450 133 D N -0.416 120.009 120.400 0.040 0.000 2.309 133 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 133 D C 1.979 178.304 176.300 0.042 0.000 0.968 133 D CA 1.201 55.219 54.000 0.030 0.000 0.882 133 D CB 0.135 40.942 40.800 0.012 0.000 0.918 133 D HN 0.471 nan 8.370 nan 0.000 0.503 134 A N 0.096 122.959 122.820 0.072 0.000 2.081 134 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 134 A C 1.963 179.592 177.584 0.074 0.000 1.158 134 A CA 0.427 52.520 52.037 0.094 0.000 0.724 134 A CB -0.123 18.989 19.000 0.187 0.000 0.826 134 A HN 0.142 nan 8.150 nan 0.000 0.463 135 E N 0.534 120.772 120.200 0.065 0.000 2.268 135 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 135 E C 1.082 177.705 176.600 0.038 0.000 0.995 135 E CA 1.172 57.602 56.400 0.050 0.000 0.836 135 E CB -0.026 29.702 29.700 0.047 0.000 0.763 135 E HN 0.864 nan 8.360 nan 0.000 0.491 136 D N 0.218 120.639 120.400 0.035 0.000 2.355 136 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 136 D C 1.967 178.282 176.300 0.026 0.000 1.010 136 D CA 0.017 54.033 54.000 0.027 0.000 0.875 136 D CB -0.081 40.732 40.800 0.022 0.000 0.966 136 D HN 0.098 nan 8.370 nan 0.000 0.512 137 L N 1.114 122.355 121.223 0.030 0.000 2.131 137 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 137 L C 0.648 177.535 176.870 0.029 0.000 1.092 137 L CA 1.445 56.303 54.840 0.029 0.000 0.759 137 L CB -0.698 41.382 42.059 0.035 0.000 0.903 137 L HN -0.041 nan 8.230 nan 0.000 0.435 138 N N -0.075 118.645 118.700 0.032 0.000 2.203 138 N HA 0.172 4.912 4.740 -0.000 0.000 0.207 138 N C 0.662 176.185 175.510 0.023 0.000 1.130 138 N CA 0.708 53.774 53.050 0.028 0.000 0.861 138 N CB 0.324 38.830 38.487 0.032 0.000 1.005 138 N HN 0.184 nan 8.380 nan 0.000 0.507 139 A N -0.146 122.687 122.820 0.022 0.000 2.519 139 A HA -0.177 4.143 4.320 -0.000 0.000 0.297 139 A C 0.036 177.632 177.584 0.020 0.000 1.472 139 A CA 0.268 52.317 52.037 0.020 0.000 0.739 139 A CB -2.075 16.935 19.000 0.016 0.000 1.096 139 A HN 0.060 nan 8.150 nan 0.000 0.414 140 V N 2.892 122.821 119.914 0.024 0.000 2.465 140 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 140 V C -1.049 175.061 176.094 0.027 0.000 1.045 140 V CA -1.062 61.253 62.300 0.026 0.000 0.938 140 V CB 1.167 33.008 31.823 0.031 0.000 0.986 140 V HN 0.683 nan 8.190 nan 0.000 0.467 141 P HA 0.001 nan 4.420 nan 0.000 0.269 141 P C 0.534 177.853 177.300 0.032 0.000 1.205 141 P CA -0.191 62.925 63.100 0.027 0.000 0.780 141 P CB 0.646 32.361 31.700 0.026 0.000 0.858 142 R N 1.387 121.905 120.500 0.031 0.000 2.105 142 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 142 R C 1.654 177.978 176.300 0.040 0.000 1.135 142 R CA 1.799 57.919 56.100 0.033 0.000 0.967 142 R CB -0.414 29.904 30.300 0.030 0.000 0.861 142 R HN 0.406 nan 8.270 nan 0.000 0.442 143 Q N -0.302 119.524 119.800 0.043 0.000 2.246 143 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 143 Q C -0.384 175.669 176.000 0.088 0.000 0.883 143 Q CA 0.289 56.125 55.803 0.056 0.000 0.952 143 Q CB 0.950 29.715 28.738 0.045 0.000 1.078 143 Q HN 0.132 nan 8.270 nan 0.000 0.493 144 T N 1.449 116.048 114.554 0.075 0.000 2.771 144 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 144 T C -0.175 174.577 174.700 0.086 0.000 0.954 144 T CA -0.225 61.929 62.100 0.089 0.000 1.045 144 T CB 0.710 69.612 68.868 0.056 0.000 0.917 144 T HN -0.082 nan 8.240 nan 0.000 0.484 145 I N 3.879 124.519 120.570 0.117 0.000 2.465 145 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 145 I C -0.074 176.083 176.117 0.066 0.000 1.014 145 I CA -0.487 60.865 61.300 0.086 0.000 1.093 145 I CB 1.445 39.490 38.000 0.076 0.000 1.267 145 I HN 0.583 nan 8.210 nan 0.000 0.431 151 V N 2.568 122.639 119.914 0.261 0.000 2.872 151 V HA -0.047 4.073 4.120 -0.000 0.000 0.307 151 V C 1.895 178.020 176.094 0.051 0.000 1.072 151 V CA 0.709 63.081 62.300 0.119 0.000 1.148 151 V CB 0.962 32.823 31.823 0.063 0.000 0.954 151 V HN 0.673 nan 8.190 nan 0.000 0.490 152 R N 1.962 122.457 120.500 -0.009 0.000 2.115 152 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 152 R C 0.650 176.951 176.300 0.002 0.000 1.133 152 R CA 1.761 57.858 56.100 -0.004 0.000 0.935 152 R CB -0.041 30.238 30.300 -0.035 0.000 0.853 152 R HN 0.739 nan 8.270 nan 0.000 0.433 153 S N -0.498 115.197 115.700 -0.008 0.000 2.475 153 S HA 0.423 4.893 4.470 -0.000 0.000 0.298 153 S C -0.898 173.699 174.600 -0.005 0.000 1.119 153 S CA -0.724 57.471 58.200 -0.008 0.000 1.085 153 S CB 1.985 65.176 63.200 -0.015 0.000 1.028 153 S HN 0.463 nan 8.310 nan 0.000 0.489 154 S N 1.024 116.721 115.700 -0.005 0.000 2.643 154 S HA 0.903 5.373 4.470 -0.000 0.000 0.270 154 S C -0.473 174.121 174.600 -0.010 0.000 1.166 154 S CA -0.880 57.315 58.200 -0.008 0.000 0.815 154 S CB 1.091 64.287 63.200 -0.007 0.000 1.139 154 S HN 0.855 nan 8.310 nan 0.000 0.472 155 A N 0.775 123.587 122.820 -0.013 0.000 2.624 155 A HA 0.908 5.228 4.320 -0.000 0.000 0.267 155 A C 0.455 178.029 177.584 -0.016 0.000 1.282 155 A CA -0.636 51.392 52.037 -0.013 0.000 0.934 155 A CB -0.269 18.724 19.000 -0.013 0.000 1.510 155 A HN 0.888 nan 8.150 nan 0.000 0.477 156 T N 0.000 114.545 114.554 -0.015 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 156 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658