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 1go4_1_C DATA FIRST_RESID 10 DATA SEQUENCE GITLRGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY GLTLLVTTDL DATA SEQUENCE ELIKYLNNVV EQLKDWLYKC SVQKLVVVIS NIESGEVLER WQFDIECDKT DATA SEQUENCE AKDDSAPREK SQKAIQDEIR SVIAQITATV TFLPLLEVSC SFDLLIYTDK DATA SEQUENCE DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY KIPVN 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.762 3.960 -0.329 0.000 0.244 10 G C 0.000 174.922 174.900 0.036 0.000 0.946 10 G CA 0.000 45.116 45.100 0.027 0.000 0.502 11 I N -0.263 120.332 120.570 0.042 0.000 2.646 11 I HA 0.804 4.777 4.170 -0.329 0.000 0.299 11 I C 0.575 176.726 176.117 0.057 0.000 1.036 11 I CA -1.121 60.213 61.300 0.057 0.000 1.074 11 I CB 1.833 39.876 38.000 0.071 0.000 1.258 11 I HN 0.724 nan 8.210 nan 0.000 0.430 12 T N 0.762 115.361 114.554 0.075 0.000 2.938 12 T HA 0.489 4.642 4.350 -0.329 0.000 0.285 12 T C 0.746 175.509 174.700 0.104 0.000 1.028 12 T CA -0.697 61.450 62.100 0.078 0.000 1.005 12 T CB 1.234 70.157 68.868 0.092 0.000 1.157 12 T HN 0.625 nan 8.240 nan 0.000 0.550 13 L N 0.443 121.721 121.223 0.092 0.000 2.017 13 L HA 0.128 4.271 4.340 -0.329 0.000 0.208 13 L C 2.800 179.833 176.870 0.271 0.000 1.073 13 L CA 1.836 56.728 54.840 0.088 0.000 0.745 13 L CB -0.981 41.033 42.059 -0.076 0.000 0.894 13 L HN 0.843 nan 8.230 nan 0.000 0.432 14 R N -0.761 119.955 120.500 0.360 0.000 2.075 14 R HA -0.068 4.074 4.340 -0.329 0.000 0.232 14 R C 2.203 178.642 176.300 0.232 0.000 1.126 14 R CA 1.380 57.708 56.100 0.379 0.000 0.963 14 R CB -0.814 29.631 30.300 0.241 0.000 0.858 14 R HN 0.516 nan 8.270 nan 0.000 0.435 15 G N -0.846 108.061 108.800 0.178 0.000 2.422 15 G HA2 -0.280 3.482 3.960 -0.329 0.000 0.218 15 G HA3 -0.280 3.482 3.960 -0.329 0.000 0.218 15 G C 1.414 176.417 174.900 0.172 0.000 1.146 15 G CA 0.854 46.038 45.100 0.142 0.000 0.769 15 G HN 0.422 nan 8.290 nan 0.000 0.547 16 S N 0.775 116.606 115.700 0.218 0.000 2.356 16 S HA 0.044 4.316 4.470 -0.329 0.000 0.223 16 S C 2.750 177.532 174.600 0.303 0.000 1.032 16 S CA 1.624 60.001 58.200 0.294 0.000 1.005 16 S CB -0.488 62.934 63.200 0.370 0.000 0.867 16 S HN 0.540 nan 8.310 nan 0.000 0.449 17 A N 1.072 124.075 122.820 0.305 0.000 1.940 17 A HA -0.121 4.001 4.320 -0.329 0.000 0.219 17 A C 1.977 179.649 177.584 0.147 0.000 1.176 17 A CA 1.769 53.909 52.037 0.171 0.000 0.631 17 A CB -0.724 18.442 19.000 0.276 0.000 0.814 17 A HN 0.740 nan 8.150 nan 0.000 0.446 18 E N -0.436 119.859 120.200 0.158 0.000 2.072 18 E HA -0.115 4.038 4.350 -0.329 0.000 0.191 18 E C 1.876 178.568 176.600 0.154 0.000 0.985 18 E CA 1.117 57.595 56.400 0.130 0.000 0.801 18 E CB -0.268 29.494 29.700 0.103 0.000 0.750 18 E HN 0.688 nan 8.360 nan 0.000 0.452 19 I N 0.713 121.382 120.570 0.164 0.000 2.226 19 I HA -0.251 3.722 4.170 -0.329 0.000 0.245 19 I C 2.288 178.541 176.117 0.226 0.000 1.100 19 I CA 0.814 62.217 61.300 0.172 0.000 1.374 19 I CB -0.068 38.020 38.000 0.146 0.000 1.057 19 I HN -0.006 nan 8.210 nan 0.000 0.413 20 V N 0.779 120.846 119.914 0.254 0.000 2.358 20 V HA -0.240 3.682 4.120 -0.329 0.000 0.246 20 V C 2.674 179.027 176.094 0.431 0.000 1.047 20 V CA 1.832 64.345 62.300 0.354 0.000 1.035 20 V CB -0.966 31.022 31.823 0.275 0.000 0.658 20 V HN 0.477 nan 8.190 nan 0.000 0.452 21 A N -0.268 122.746 122.820 0.323 0.000 1.940 21 A HA -0.296 3.826 4.320 -0.329 0.000 0.219 21 A C 2.286 180.034 177.584 0.273 0.000 1.176 21 A CA 2.140 54.360 52.037 0.305 0.000 0.631 21 A CB -0.508 18.586 19.000 0.158 0.000 0.814 21 A HN 0.650 nan 8.150 nan 0.000 0.446 22 E N -1.206 119.147 120.200 0.255 0.000 2.072 22 E HA -0.204 3.948 4.350 -0.329 0.000 0.191 22 E C 1.784 178.619 176.600 0.391 0.000 0.985 22 E CA 1.332 57.904 56.400 0.287 0.000 0.801 22 E CB -0.301 29.571 29.700 0.287 0.000 0.750 22 E HN 0.605 nan 8.360 nan 0.000 0.452 23 F N 0.564 120.631 119.950 0.196 0.000 2.091 23 F HA -0.223 4.137 4.527 -0.277 0.000 0.299 23 F C 1.673 177.419 175.800 -0.091 0.000 1.103 23 F CA 1.683 59.693 58.000 0.017 0.000 1.228 23 F CB -0.571 38.284 39.000 -0.241 0.000 0.984 23 F HN 0.024 nan 8.300 nan 0.000 0.477 24 F N -0.172 119.697 119.950 -0.136 0.000 2.134 24 F HA -0.175 4.141 4.527 -0.351 0.000 0.299 24 F C 2.997 178.628 175.800 -0.281 0.000 1.097 24 F CA 1.555 59.337 58.000 -0.362 0.000 1.264 24 F CB -1.149 37.764 39.000 -0.144 0.000 1.001 24 F HN 0.056 nan 8.300 nan 0.000 0.479 25 S N -0.113 115.593 115.700 0.009 0.000 2.365 25 S HA -0.224 4.049 4.470 -0.329 0.000 0.225 25 S C 1.974 176.416 174.600 -0.264 0.000 1.039 25 S CA 1.657 59.769 58.200 -0.148 0.000 1.033 25 S CB -0.541 62.520 63.200 -0.233 0.000 0.887 25 S HN 0.270 nan 8.310 nan 0.000 0.447 26 F N 1.349 121.245 119.950 -0.090 0.000 2.163 26 F HA 0.155 4.471 4.527 -0.353 0.000 0.297 26 F C 2.636 178.323 175.800 -0.188 0.000 1.094 26 F CA 0.816 58.769 58.000 -0.079 0.000 1.290 26 F CB -1.013 38.029 39.000 0.070 0.000 1.017 26 F HN 0.337 nan 8.300 nan 0.000 0.483 27 G N 0.492 109.149 108.800 -0.238 0.000 2.446 27 G HA2 -0.237 3.525 3.960 -0.329 0.000 0.217 27 G HA3 -0.237 3.525 3.960 -0.329 0.000 0.217 27 G C 1.732 176.454 174.900 -0.297 0.000 1.168 27 G CA 1.146 46.000 45.100 -0.410 0.000 0.771 27 G HN 0.340 nan 8.290 nan 0.000 0.551 28 I N 0.669 121.091 120.570 -0.247 0.000 2.226 28 I HA -0.164 3.808 4.170 -0.329 0.000 0.245 28 I C 2.571 178.573 176.117 -0.192 0.000 1.100 28 I CA 1.123 62.306 61.300 -0.195 0.000 1.374 28 I CB -0.321 37.632 38.000 -0.078 0.000 1.057 28 I HN 0.134 nan 8.210 nan 0.000 0.413 29 N N 0.134 118.758 118.700 -0.127 0.000 2.104 29 N HA -0.177 4.366 4.740 -0.329 0.000 0.190 29 N C 1.971 177.460 175.510 -0.035 0.000 1.024 29 N CA 1.654 54.689 53.050 -0.025 0.000 0.853 29 N CB -0.046 38.434 38.487 -0.013 0.000 1.008 29 N HN 0.140 nan 8.380 nan 0.000 0.424 30 S N 0.194 115.842 115.700 -0.087 0.000 2.368 30 S HA -0.038 4.234 4.470 -0.329 0.000 0.225 30 S C 1.897 176.399 174.600 -0.164 0.000 1.030 30 S CA 0.757 58.897 58.200 -0.100 0.000 0.999 30 S CB -0.223 62.931 63.200 -0.076 0.000 0.844 30 S HN 0.261 nan 8.310 nan 0.000 0.459 31 I N 1.382 121.768 120.570 -0.307 0.000 2.226 31 I HA -0.199 3.773 4.170 -0.329 0.000 0.245 31 I C 1.986 177.932 176.117 -0.284 0.000 1.100 31 I CA 1.109 62.127 61.300 -0.471 0.000 1.374 31 I CB -0.391 37.108 38.000 -0.835 0.000 1.057 31 I HN 0.243 nan 8.210 nan 0.000 0.413 32 L N -0.677 120.413 121.223 -0.221 0.000 2.083 32 L HA -0.249 3.894 4.340 -0.329 0.000 0.209 32 L C 2.671 179.534 176.870 -0.012 0.000 1.083 32 L CA 1.409 56.209 54.840 -0.068 0.000 0.752 32 L CB -0.777 41.298 42.059 0.027 0.000 0.899 32 L HN 0.287 nan 8.230 nan 0.000 0.433 33 Y N 0.959 120.998 120.300 -0.435 0.000 2.153 33 Y HA -0.231 4.081 4.550 -0.397 0.000 0.289 33 Y C 2.685 178.345 175.900 -0.400 0.000 1.127 33 Y CA 1.505 59.077 58.100 -0.880 0.000 1.131 33 Y CB -0.296 37.443 38.460 -1.203 0.000 0.995 33 Y HN 0.112 nan 8.280 nan 0.000 0.505 34 Q N -0.241 119.356 119.800 -0.338 0.000 2.124 34 Q HA -0.139 4.004 4.340 -0.329 0.000 0.202 34 Q C 1.606 177.456 176.000 -0.249 0.000 0.977 34 Q CA 1.258 56.871 55.803 -0.316 0.000 0.850 34 Q CB -0.032 28.639 28.738 -0.112 0.000 0.901 34 Q HN 0.290 nan 8.270 nan 0.000 0.429 35 R N -0.386 120.019 120.500 -0.158 0.000 2.320 35 R HA 0.122 4.264 4.340 -0.329 0.000 0.211 35 R C 0.768 177.020 176.300 -0.078 0.000 0.931 35 R CA 0.623 56.679 56.100 -0.072 0.000 1.071 35 R CB -0.136 30.180 30.300 0.028 0.000 1.025 35 R HN 0.372 nan 8.270 nan 0.000 0.495 36 G N 1.887 110.601 108.800 -0.142 0.000 2.249 36 G HA2 -0.237 3.526 3.960 -0.329 0.000 0.273 36 G HA3 -0.237 3.526 3.960 -0.329 0.000 0.273 36 G C 0.776 175.670 174.900 -0.009 0.000 1.036 36 G CA 0.175 45.223 45.100 -0.086 0.000 0.824 36 G HN 0.257 nan 8.290 nan 0.000 0.504 37 I N -1.511 119.083 120.570 0.040 0.000 2.676 37 I HA 0.141 4.114 4.170 -0.329 0.000 0.259 37 I C 0.909 176.926 176.117 -0.166 0.000 1.194 37 I CA 0.598 61.898 61.300 -0.001 0.000 1.473 37 I CB -0.929 37.115 38.000 0.075 0.000 1.096 37 I HN 0.311 nan 8.210 nan 0.000 0.443 38 Y N -0.282 120.116 120.300 0.163 0.000 2.524 38 Y HA 0.464 4.805 4.550 -0.349 0.000 0.347 38 Y C -2.203 173.844 175.900 0.244 0.000 1.005 38 Y CA -2.960 55.247 58.100 0.179 0.000 1.025 38 Y CB 0.805 39.350 38.460 0.142 0.000 1.275 38 Y HN -0.190 nan 8.280 nan 0.000 0.460 39 P HA -0.016 nan 4.420 nan 0.000 0.265 39 P C 0.569 178.092 177.300 0.372 0.000 1.187 39 P CA 0.424 63.659 63.100 0.225 0.000 0.766 39 P CB 0.783 32.571 31.700 0.146 0.000 0.820 40 S N 2.234 118.096 115.700 0.271 0.000 2.400 40 S HA -0.212 4.061 4.470 -0.329 0.000 0.232 40 S C 1.419 176.275 174.600 0.426 0.000 1.025 40 S CA 1.122 59.558 58.200 0.393 0.000 0.993 40 S CB -0.825 62.497 63.200 0.204 0.000 0.808 40 S HN 0.644 nan 8.310 nan 0.000 0.478 41 E N 2.174 122.524 120.200 0.251 0.000 2.472 41 E HA -0.127 4.025 4.350 -0.329 0.000 0.200 41 E C 1.435 178.127 176.600 0.153 0.000 1.046 41 E CA 1.346 57.852 56.400 0.176 0.000 0.871 41 E CB -1.094 28.670 29.700 0.107 0.000 0.806 41 E HN 0.800 nan 8.360 nan 0.000 0.533 42 T N -2.170 112.489 114.554 0.175 0.000 3.144 42 T HA 0.219 4.372 4.350 -0.329 0.000 0.249 42 T C 0.145 174.740 174.700 -0.176 0.000 1.089 42 T CA -0.428 61.662 62.100 -0.017 0.000 0.989 42 T CB -0.475 68.332 68.868 -0.102 0.000 0.992 42 T HN -0.027 nan 8.240 nan 0.000 0.540 43 F N 2.094 122.072 119.950 0.046 0.000 2.556 43 F HA 0.661 4.998 4.527 -0.317 0.000 0.327 43 F C 0.640 176.408 175.800 -0.054 0.000 1.059 43 F CA -0.904 57.084 58.000 -0.020 0.000 0.953 43 F CB 2.062 41.035 39.000 -0.045 0.000 1.227 43 F HN 0.062 nan 8.300 nan 0.000 0.478 44 T N -1.357 113.264 114.554 0.113 0.000 2.906 44 T HA 0.647 4.799 4.350 -0.329 0.000 0.295 44 T C -0.646 174.053 174.700 -0.001 0.000 1.075 44 T CA -1.238 60.882 62.100 0.034 0.000 1.005 44 T CB 1.718 70.592 68.868 0.010 0.000 1.136 44 T HN 0.515 nan 8.240 nan 0.000 0.498 45 R N 0.528 121.012 120.500 -0.026 0.000 2.410 45 R HA 0.692 4.834 4.340 -0.329 0.000 0.288 45 R C -0.198 176.091 176.300 -0.018 0.000 1.051 45 R CA -0.741 55.331 56.100 -0.046 0.000 1.021 45 R CB 1.354 31.623 30.300 -0.051 0.000 1.032 45 R HN 0.706 nan 8.270 nan 0.000 0.481 46 V N -0.290 119.617 119.914 -0.012 0.000 3.078 46 V HA 0.427 4.349 4.120 -0.329 0.000 0.311 46 V C -1.115 174.954 176.094 -0.041 0.000 1.138 46 V CA -1.302 60.998 62.300 -0.002 0.000 1.007 46 V CB 2.265 34.126 31.823 0.065 0.000 1.045 46 V HN 0.520 nan 8.190 nan 0.000 0.432 47 Q N 1.987 121.748 119.800 -0.064 0.000 2.322 47 Q HA 0.758 4.901 4.340 -0.329 0.000 0.256 47 Q C -0.533 175.357 176.000 -0.184 0.000 0.960 47 Q CA 0.180 55.924 55.803 -0.098 0.000 0.934 47 Q CB 1.333 30.025 28.738 -0.077 0.000 1.200 47 Q HN 0.781 nan 8.270 nan 0.000 0.435 48 K N 1.402 121.652 120.400 -0.251 0.000 2.542 48 K HA 0.315 4.438 4.320 -0.329 0.000 0.259 48 K C -1.477 174.923 176.600 -0.334 0.000 0.932 48 K CA -0.595 55.390 56.287 -0.504 0.000 0.820 48 K CB 0.720 32.641 32.500 -0.965 0.000 1.345 48 K HN 0.571 nan 8.250 nan 0.000 0.432 49 Y N 2.197 122.331 120.300 -0.275 0.000 3.589 49 Y HA -0.287 4.058 4.550 -0.341 0.000 0.218 49 Y C 1.151 176.973 175.900 -0.130 0.000 1.234 49 Y CA 0.911 58.893 58.100 -0.197 0.000 1.576 49 Y CB -1.517 36.820 38.460 -0.204 0.000 1.487 49 Y HN 1.074 nan 8.280 nan 0.000 0.616 50 G N -0.818 107.972 108.800 -0.017 0.000 2.196 50 G HA2 -0.331 3.432 3.960 -0.329 0.000 0.268 50 G HA3 -0.331 3.432 3.960 -0.329 0.000 0.268 50 G C 0.150 175.042 174.900 -0.013 0.000 0.975 50 G CA 0.816 45.907 45.100 -0.015 0.000 0.648 50 G HN 0.488 nan 8.290 nan 0.000 0.538 51 L N -1.239 119.976 121.223 -0.013 0.000 2.267 51 L HA 0.744 4.887 4.340 -0.329 0.000 0.264 51 L C 0.189 177.037 176.870 -0.036 0.000 1.021 51 L CA -1.001 53.831 54.840 -0.013 0.000 0.861 51 L CB 1.796 43.861 42.059 0.009 0.000 1.443 51 L HN -0.009 nan 8.230 nan 0.000 0.475 52 T N 2.352 116.888 114.554 -0.031 0.000 2.788 52 T HA 0.597 4.749 4.350 -0.329 0.000 0.296 52 T C -0.378 174.292 174.700 -0.050 0.000 1.009 52 T CA -0.316 61.758 62.100 -0.044 0.000 0.949 52 T CB 0.398 69.243 68.868 -0.038 0.000 0.946 52 T HN 0.193 nan 8.240 nan 0.000 0.453 53 L N 3.219 124.413 121.223 -0.049 0.000 2.322 53 L HA 0.620 4.762 4.340 -0.329 0.000 0.269 53 L C -0.586 176.235 176.870 -0.082 0.000 1.012 53 L CA -1.385 53.430 54.840 -0.041 0.000 0.815 53 L CB 1.291 43.379 42.059 0.048 0.000 1.295 53 L HN 0.201 nan 8.230 nan 0.000 0.438 54 L N 2.693 123.802 121.223 -0.190 0.000 2.309 54 L HA 0.619 4.761 4.340 -0.329 0.000 0.282 54 L C -0.147 176.728 176.870 0.009 0.000 1.036 54 L CA -0.448 54.228 54.840 -0.273 0.000 0.806 54 L CB 1.665 43.129 42.059 -0.992 0.000 1.220 54 L HN 0.390 nan 8.230 nan 0.000 0.429 55 V N -0.249 119.762 119.914 0.161 0.000 2.876 55 V HA 0.619 4.542 4.120 -0.329 0.000 0.312 55 V C 0.019 176.193 176.094 0.134 0.000 1.085 55 V CA -0.708 61.699 62.300 0.178 0.000 0.945 55 V CB 1.733 33.557 31.823 0.001 0.000 1.017 55 V HN 0.788 nan 8.190 nan 0.000 0.428 56 T N 1.555 116.025 114.554 -0.141 0.000 2.860 56 T HA 0.385 4.537 4.350 -0.329 0.000 0.299 56 T C 1.076 175.581 174.700 -0.324 0.000 1.045 56 T CA 0.712 62.460 62.100 -0.587 0.000 1.071 56 T CB 0.907 69.351 68.868 -0.706 0.000 0.985 56 T HN 1.446 nan 8.240 nan 0.000 0.537 57 T N -0.224 114.130 114.554 -0.333 0.000 3.084 57 T HA 0.248 4.401 4.350 -0.329 0.000 0.270 57 T C 0.247 174.840 174.700 -0.179 0.000 1.008 57 T CA -0.481 61.505 62.100 -0.191 0.000 0.900 57 T CB 0.075 68.865 68.868 -0.130 0.000 1.084 57 T HN 0.605 nan 8.240 nan 0.000 0.538 58 D N 1.645 121.897 120.400 -0.246 0.000 2.317 58 D HA 0.088 4.530 4.640 -0.329 0.000 0.252 58 D C 1.139 177.359 176.300 -0.133 0.000 1.174 58 D CA -0.384 53.509 54.000 -0.179 0.000 0.866 58 D CB 1.467 42.135 40.800 -0.220 0.000 1.127 58 D HN 0.087 nan 8.370 nan 0.000 0.467 59 L N 5.527 126.702 121.223 -0.080 0.000 1.990 59 L HA -0.208 3.935 4.340 -0.329 0.000 0.213 59 L C 1.952 178.797 176.870 -0.042 0.000 1.072 59 L CA 1.853 56.658 54.840 -0.058 0.000 0.755 59 L CB -0.473 41.563 42.059 -0.039 0.000 0.889 59 L HN 0.441 nan 8.230 nan 0.000 0.432 60 E N -0.230 119.955 120.200 -0.024 0.000 2.077 60 E HA -0.234 3.919 4.350 -0.329 0.000 0.193 60 E C 2.377 178.993 176.600 0.025 0.000 0.989 60 E CA 1.497 57.898 56.400 0.002 0.000 0.800 60 E CB -0.611 29.095 29.700 0.011 0.000 0.746 60 E HN 0.570 nan 8.360 nan 0.000 0.452 61 L N 0.485 121.699 121.223 -0.015 0.000 2.017 61 L HA -0.161 3.982 4.340 -0.329 0.000 0.208 61 L C 2.444 179.324 176.870 0.016 0.000 1.073 61 L CA 0.973 55.811 54.840 -0.002 0.000 0.745 61 L CB -0.228 41.665 42.059 -0.276 0.000 0.894 61 L HN 0.108 nan 8.230 nan 0.000 0.432 62 I N -0.093 120.436 120.570 -0.068 0.000 2.208 62 I HA -0.367 3.606 4.170 -0.329 0.000 0.245 62 I C 2.502 178.594 176.117 -0.042 0.000 1.097 62 I CA 1.502 62.755 61.300 -0.077 0.000 1.363 62 I CB -0.218 37.723 38.000 -0.099 0.000 1.051 62 I HN 0.210 nan 8.210 nan 0.000 0.413 63 K N -0.352 120.039 120.400 -0.015 0.000 2.057 63 K HA -0.220 3.902 4.320 -0.329 0.000 0.206 63 K C 2.205 178.805 176.600 0.001 0.000 1.050 63 K CA 1.584 57.864 56.287 -0.012 0.000 0.935 63 K CB -0.374 32.127 32.500 0.000 0.000 0.715 63 K HN 0.246 nan 8.250 nan 0.000 0.439 64 Y N 1.886 122.149 120.300 -0.061 0.000 2.114 64 Y HA -0.195 4.149 4.550 -0.344 0.000 0.284 64 Y C 1.762 177.637 175.900 -0.042 0.000 1.143 64 Y CA 1.374 59.431 58.100 -0.072 0.000 1.135 64 Y CB -0.361 38.050 38.460 -0.082 0.000 0.980 64 Y HN -0.083 nan 8.280 nan 0.000 0.499 65 L N 0.329 121.473 121.223 -0.133 0.000 2.042 65 L HA -0.270 3.872 4.340 -0.329 0.000 0.210 65 L C 2.356 179.103 176.870 -0.205 0.000 1.076 65 L CA 1.956 56.679 54.840 -0.195 0.000 0.749 65 L CB -0.821 41.214 42.059 -0.040 0.000 0.893 65 L HN 0.333 nan 8.230 nan 0.000 0.432 66 N N 0.175 118.788 118.700 -0.145 0.000 2.120 66 N HA -0.203 4.339 4.740 -0.329 0.000 0.188 66 N C 1.655 177.091 175.510 -0.123 0.000 1.024 66 N CA 1.428 54.406 53.050 -0.119 0.000 0.852 66 N CB -0.014 38.419 38.487 -0.090 0.000 1.003 66 N HN 0.191 nan 8.380 nan 0.000 0.424 67 N N -0.097 118.517 118.700 -0.144 0.000 2.069 67 N HA -0.121 4.421 4.740 -0.329 0.000 0.191 67 N C 1.687 177.150 175.510 -0.078 0.000 1.031 67 N CA 1.175 54.161 53.050 -0.107 0.000 0.852 67 N CB -0.572 37.845 38.487 -0.116 0.000 1.018 67 N HN 0.131 nan 8.380 nan 0.000 0.423 68 V N 0.664 120.447 119.914 -0.218 0.000 2.307 68 V HA -0.126 3.796 4.120 -0.329 0.000 0.245 68 V C 2.438 178.515 176.094 -0.029 0.000 1.045 68 V CA 1.035 63.298 62.300 -0.060 0.000 1.024 68 V CB -0.469 31.185 31.823 -0.281 0.000 0.651 68 V HN 0.055 nan 8.190 nan 0.000 0.449 69 V N -0.257 119.607 119.914 -0.083 0.000 2.407 69 V HA -0.187 3.736 4.120 -0.329 0.000 0.248 69 V C 2.610 178.668 176.094 -0.060 0.000 1.055 69 V CA 1.718 63.990 62.300 -0.048 0.000 1.049 69 V CB -0.540 31.258 31.823 -0.041 0.000 0.662 69 V HN 0.552 nan 8.190 nan 0.000 0.455 70 E N -0.285 119.864 120.200 -0.086 0.000 2.072 70 E HA -0.236 3.917 4.350 -0.329 0.000 0.191 70 E C 2.209 178.692 176.600 -0.194 0.000 0.985 70 E CA 1.257 57.593 56.400 -0.107 0.000 0.801 70 E CB -0.179 29.463 29.700 -0.097 0.000 0.750 70 E HN 0.588 nan 8.360 nan 0.000 0.452 71 Q N 1.099 120.738 119.800 -0.268 0.000 2.079 71 Q HA -0.065 4.077 4.340 -0.329 0.000 0.200 71 Q C 2.182 177.779 176.000 -0.671 0.000 0.974 71 Q CA 0.869 56.288 55.803 -0.640 0.000 0.840 71 Q CB -0.463 27.772 28.738 -0.840 0.000 0.898 71 Q HN 0.261 nan 8.270 nan 0.000 0.430 72 L N 0.256 121.299 121.223 -0.301 0.000 2.012 72 L HA -0.256 3.887 4.340 -0.329 0.000 0.210 72 L C 2.338 179.199 176.870 -0.016 0.000 1.073 72 L CA 2.044 56.844 54.840 -0.067 0.000 0.748 72 L CB -0.407 41.641 42.059 -0.020 0.000 0.891 72 L HN 0.335 nan 8.230 nan 0.000 0.431 73 K N -0.216 120.159 120.400 -0.042 0.000 2.103 73 K HA -0.286 3.837 4.320 -0.329 0.000 0.207 73 K C 1.736 178.361 176.600 0.043 0.000 1.048 73 K CA 2.118 58.417 56.287 0.019 0.000 0.930 73 K CB -0.102 32.404 32.500 0.009 0.000 0.716 73 K HN 0.350 nan 8.250 nan 0.000 0.444 74 D N -0.450 119.910 120.400 -0.067 0.000 2.117 74 D HA -0.174 4.269 4.640 -0.329 0.000 0.198 74 D C 1.497 177.892 176.300 0.157 0.000 0.982 74 D CA 1.091 55.073 54.000 -0.030 0.000 0.828 74 D CB -0.005 40.661 40.800 -0.223 0.000 0.967 74 D HN 0.301 nan 8.370 nan 0.000 0.464 75 W N 0.537 121.835 121.300 -0.003 0.000 2.436 75 W HA 0.081 4.541 4.660 -0.334 0.000 0.284 75 W C 2.144 178.694 176.519 0.052 0.000 1.225 75 W CA 0.167 57.508 57.345 -0.005 0.000 1.271 75 W CB -0.985 28.428 29.460 -0.079 0.000 1.114 75 W HN 0.137 nan 8.180 nan 0.000 0.559 76 L N -1.066 120.319 121.223 0.270 0.000 2.056 76 L HA -0.263 3.879 4.340 -0.329 0.000 0.207 76 L C 2.448 179.515 176.870 0.329 0.000 1.078 76 L CA 1.513 56.464 54.840 0.185 0.000 0.749 76 L CB -1.145 40.886 42.059 -0.047 0.000 0.901 76 L HN -0.101 nan 8.230 nan 0.000 0.433 77 Y N 1.178 121.590 120.300 0.187 0.000 2.181 77 Y HA -0.245 4.106 4.550 -0.331 0.000 0.288 77 Y C 2.342 178.339 175.900 0.162 0.000 1.146 77 Y CA 1.585 59.792 58.100 0.179 0.000 1.164 77 Y CB -0.056 38.469 38.460 0.110 0.000 0.982 77 Y HN 0.001 nan 8.280 nan 0.000 0.515 78 K N -0.752 119.783 120.400 0.225 0.000 2.504 78 K HA 0.001 4.123 4.320 -0.329 0.000 0.195 78 K C 0.590 177.227 176.600 0.063 0.000 1.036 78 K CA 0.673 57.036 56.287 0.128 0.000 0.984 78 K CB -0.322 32.308 32.500 0.216 0.000 0.788 78 K HN 0.390 nan 8.250 nan 0.000 0.488 79 C N 1.349 120.715 119.300 0.110 0.000 4.356 79 C HA -0.122 4.140 4.460 -0.329 0.000 0.296 79 C C 1.186 176.211 174.990 0.059 0.000 1.424 79 C CA 0.769 59.846 59.018 0.099 0.000 2.000 79 C CB -2.945 24.798 27.740 0.006 0.000 1.262 79 C HN 0.607 nan 8.230 nan 0.000 0.789 80 S N -2.357 113.373 115.700 0.049 0.000 2.578 80 S HA 0.380 4.652 4.470 -0.329 0.000 0.231 80 S C 0.103 174.652 174.600 -0.085 0.000 0.994 80 S CA 0.357 58.529 58.200 -0.046 0.000 0.956 80 S CB 0.477 63.596 63.200 -0.134 0.000 0.870 80 S HN 1.098 nan 8.310 nan 0.000 0.494 81 V N 1.543 121.465 119.914 0.012 0.000 2.439 81 V HA 0.428 4.351 4.120 -0.329 0.000 0.282 81 V C 0.312 176.442 176.094 0.060 0.000 1.039 81 V CA -0.269 62.045 62.300 0.022 0.000 0.913 81 V CB 1.630 33.516 31.823 0.105 0.000 0.983 81 V HN 0.417 nan 8.190 nan 0.000 0.460 82 Q N 4.264 124.105 119.800 0.067 0.000 2.423 82 Q HA 0.385 4.528 4.340 -0.329 0.000 0.231 82 Q C -0.253 175.781 176.000 0.057 0.000 0.894 82 Q CA 0.464 56.314 55.803 0.077 0.000 0.938 82 Q CB 0.721 29.521 28.738 0.103 0.000 1.079 82 Q HN 0.754 nan 8.270 nan 0.000 0.552 83 K N 0.190 120.631 120.400 0.069 0.000 2.575 83 K HA 0.402 4.525 4.320 -0.329 0.000 0.279 83 K C -1.939 174.716 176.600 0.091 0.000 0.969 83 K CA -0.833 55.458 56.287 0.008 0.000 0.868 83 K CB 2.059 34.352 32.500 -0.345 0.000 1.457 83 K HN -0.152 nan 8.250 nan 0.000 0.426 84 L N 1.761 123.056 121.223 0.121 0.000 2.381 84 L HA 0.603 4.746 4.340 -0.329 0.000 0.274 84 L C -1.617 175.450 176.870 0.329 0.000 0.988 84 L CA -0.708 54.201 54.840 0.116 0.000 0.824 84 L CB 1.740 43.620 42.059 -0.299 0.000 1.263 84 L HN 0.475 nan 8.230 nan 0.000 0.410 85 V N 5.524 125.637 119.914 0.331 0.000 2.531 85 V HA 0.481 4.403 4.120 -0.329 0.000 0.301 85 V C -0.246 176.092 176.094 0.407 0.000 1.034 85 V CA -0.735 61.790 62.300 0.375 0.000 0.865 85 V CB 2.167 34.175 31.823 0.308 0.000 0.995 85 V HN 0.526 nan 8.190 nan 0.000 0.424 86 V N 5.745 125.958 119.914 0.498 0.000 2.348 86 V HA 0.331 4.253 4.120 -0.329 0.000 0.270 86 V C -0.017 176.344 176.094 0.445 0.000 1.037 86 V CA -0.454 62.134 62.300 0.480 0.000 0.872 86 V CB 1.480 33.576 31.823 0.455 0.000 1.002 86 V HN 0.611 nan 8.190 nan 0.000 0.464 87 V N 7.208 127.345 119.914 0.373 0.000 2.350 87 V HA 0.441 4.364 4.120 -0.329 0.000 0.276 87 V C 0.041 176.316 176.094 0.303 0.000 1.028 87 V CA -0.276 62.201 62.300 0.296 0.000 0.860 87 V CB 1.350 33.293 31.823 0.199 0.000 0.990 87 V HN 0.659 nan 8.190 nan 0.000 0.453 88 I N 5.330 126.076 120.570 0.292 0.000 2.339 88 I HA 0.522 4.494 4.170 -0.329 0.000 0.290 88 I C 0.298 176.523 176.117 0.179 0.000 0.994 88 I CA 0.187 61.643 61.300 0.260 0.000 1.191 88 I CB 1.712 39.874 38.000 0.271 0.000 1.343 88 I HN 0.756 nan 8.210 nan 0.000 0.458 89 S N 4.764 120.547 115.700 0.138 0.000 2.599 89 S HA 0.422 4.695 4.470 -0.329 0.000 0.287 89 S C -0.686 173.953 174.600 0.064 0.000 1.105 89 S CA -1.013 57.242 58.200 0.093 0.000 0.899 89 S CB 1.947 65.190 63.200 0.071 0.000 1.100 89 S HN 0.578 nan 8.310 nan 0.000 0.482 90 N N 0.902 119.632 118.700 0.050 0.000 2.452 90 N HA 0.132 4.674 4.740 -0.329 0.000 0.266 90 N C 0.933 176.454 175.510 0.018 0.000 1.175 90 N CA -0.190 52.879 53.050 0.032 0.000 0.945 90 N CB 0.037 38.543 38.487 0.031 0.000 1.063 90 N HN 0.734 nan 8.380 nan 0.000 0.472 91 I N 2.797 123.370 120.570 0.006 0.000 2.163 91 I HA -0.278 3.694 4.170 -0.329 0.000 0.243 91 I C 2.181 178.293 176.117 -0.009 0.000 1.085 91 I CA 1.256 62.550 61.300 -0.009 0.000 1.347 91 I CB -0.091 37.895 38.000 -0.022 0.000 1.044 91 I HN 0.664 nan 8.210 nan 0.000 0.408 92 E N 0.765 120.963 120.200 -0.004 0.000 2.047 92 E HA -0.218 3.935 4.350 -0.329 0.000 0.191 92 E C 2.186 178.786 176.600 0.000 0.000 0.987 92 E CA 1.856 58.254 56.400 -0.004 0.000 0.799 92 E CB 0.036 29.735 29.700 -0.002 0.000 0.752 92 E HN 0.476 nan 8.360 nan 0.000 0.449 93 S N -1.638 114.066 115.700 0.006 0.000 2.503 93 S HA 0.208 4.481 4.470 -0.329 0.000 0.217 93 S C 1.669 176.277 174.600 0.012 0.000 0.999 93 S CA 0.511 58.717 58.200 0.010 0.000 0.914 93 S CB 0.565 63.774 63.200 0.015 0.000 0.782 93 S HN 0.560 nan 8.310 nan 0.000 0.520 94 G N 1.261 110.069 108.800 0.013 0.000 2.179 94 G HA2 -0.319 3.444 3.960 -0.329 0.000 0.260 94 G HA3 -0.319 3.444 3.960 -0.329 0.000 0.260 94 G C -0.152 174.765 174.900 0.029 0.000 0.977 94 G CA 0.346 45.455 45.100 0.015 0.000 0.641 94 G HN 0.793 nan 8.290 nan 0.000 0.533 95 E N 0.610 120.830 120.200 0.034 0.000 2.344 95 E HA 0.393 4.546 4.350 -0.329 0.000 0.270 95 E C 0.555 177.192 176.600 0.061 0.000 1.021 95 E CA -0.533 55.894 56.400 0.045 0.000 0.887 95 E CB 0.678 30.403 29.700 0.042 0.000 0.997 95 E HN 0.150 nan 8.360 nan 0.000 0.429 96 V N 7.060 127.018 119.914 0.074 0.000 2.508 96 V HA -0.003 3.920 4.120 -0.329 0.000 0.281 96 V C 1.081 177.234 176.094 0.099 0.000 1.041 96 V CA 0.231 62.589 62.300 0.096 0.000 1.016 96 V CB 0.855 32.743 31.823 0.109 0.000 0.984 96 V HN 0.783 nan 8.190 nan 0.000 0.478 97 L N 3.234 124.525 121.223 0.114 0.000 2.609 97 L HA 0.465 4.607 4.340 -0.329 0.000 0.230 97 L C 0.744 177.702 176.870 0.146 0.000 1.087 97 L CA 0.405 55.314 54.840 0.115 0.000 0.874 97 L CB 0.466 42.589 42.059 0.106 0.000 1.114 97 L HN 0.707 nan 8.230 nan 0.000 0.488 98 E N 0.242 120.547 120.200 0.174 0.000 2.380 98 E HA 0.382 4.535 4.350 -0.329 0.000 0.281 98 E C -1.201 175.541 176.600 0.237 0.000 0.999 98 E CA -0.668 55.853 56.400 0.202 0.000 0.800 98 E CB 2.253 32.107 29.700 0.257 0.000 1.228 98 E HN -0.074 nan 8.360 nan 0.000 0.436 99 R N 4.081 124.688 120.500 0.179 0.000 2.531 99 R HA 0.265 4.407 4.340 -0.329 0.000 0.293 99 R C -1.914 174.479 176.300 0.155 0.000 1.124 99 R CA -0.564 55.674 56.100 0.230 0.000 0.945 99 R CB 0.724 31.133 30.300 0.182 0.000 1.195 99 R HN 0.402 nan 8.270 nan 0.000 0.433 100 W N 3.539 124.917 121.300 0.131 0.000 2.331 100 W HA 0.312 4.985 4.660 0.022 0.000 0.306 100 W C 0.189 176.679 176.519 -0.047 0.000 1.162 100 W CA -0.230 57.129 57.345 0.023 0.000 1.232 100 W CB 1.153 30.704 29.460 0.152 0.000 1.235 100 W HN 0.364 nan 8.180 nan 0.000 0.479 101 Q N 3.290 123.029 119.800 -0.102 0.000 2.333 101 Q HA 0.464 4.606 4.340 -0.329 0.000 0.268 101 Q C -1.641 174.196 176.000 -0.272 0.000 1.007 101 Q CA -0.667 55.090 55.803 -0.077 0.000 0.810 101 Q CB 0.806 29.522 28.738 -0.037 0.000 1.264 101 Q HN 0.386 nan 8.270 nan 0.000 0.452 102 F N 2.982 123.072 119.950 0.233 0.000 2.347 102 F HA 0.300 4.606 4.527 -0.368 0.000 0.366 102 F C -0.224 175.665 175.800 0.148 0.000 1.107 102 F CA -0.918 57.256 58.000 0.290 0.000 1.058 102 F CB 1.130 40.498 39.000 0.612 0.000 1.236 102 F HN 0.398 nan 8.300 nan 0.000 0.456 103 D N 4.492 124.991 120.400 0.164 0.000 2.351 103 D HA 0.331 4.774 4.640 -0.329 0.000 0.251 103 D C 0.051 176.420 176.300 0.114 0.000 1.137 103 D CA 0.321 54.367 54.000 0.077 0.000 0.879 103 D CB 1.566 42.375 40.800 0.014 0.000 1.181 103 D HN 0.354 nan 8.370 nan 0.000 0.448 104 I N 2.034 122.667 120.570 0.105 0.000 2.389 104 I HA 0.162 4.134 4.170 -0.329 0.000 0.288 104 I C 0.165 176.337 176.117 0.092 0.000 0.999 104 I CA -0.611 60.761 61.300 0.119 0.000 1.129 104 I CB 1.426 39.523 38.000 0.161 0.000 1.288 104 I HN 0.034 nan 8.210 nan 0.000 0.444 105 E N 5.662 125.909 120.200 0.078 0.000 2.113 105 E HA 0.387 4.539 4.350 -0.329 0.000 0.273 105 E C -1.282 175.376 176.600 0.097 0.000 0.924 105 E CA -0.634 55.804 56.400 0.064 0.000 0.764 105 E CB 1.627 31.342 29.700 0.025 0.000 1.104 105 E HN 0.504 nan 8.360 nan 0.000 0.406 106 C N 2.540 121.897 119.300 0.095 0.000 2.295 106 C HA 0.216 4.478 4.460 -0.329 0.000 0.331 106 C C 0.274 175.237 174.990 -0.046 0.000 1.280 106 C CA -1.004 58.052 59.018 0.063 0.000 1.746 106 C CB 0.193 28.017 27.740 0.141 0.000 2.328 106 C HN 0.676 nan 8.230 nan 0.000 0.521 107 D N 2.112 122.434 120.400 -0.130 0.000 2.383 107 D HA 0.077 4.519 4.640 -0.329 0.000 0.245 107 D C 1.055 177.293 176.300 -0.105 0.000 1.263 107 D CA 0.187 54.126 54.000 -0.101 0.000 0.936 107 D CB 0.499 41.234 40.800 -0.108 0.000 1.053 107 D HN 0.497 nan 8.370 nan 0.000 0.507 108 K N 1.032 121.391 120.400 -0.067 0.000 2.360 108 K HA -0.127 3.996 4.320 -0.329 0.000 0.201 108 K C 1.878 178.437 176.600 -0.067 0.000 1.046 108 K CA 1.374 57.623 56.287 -0.064 0.000 0.940 108 K CB 0.077 32.553 32.500 -0.039 0.000 0.748 108 K HN 0.507 nan 8.250 nan 0.000 0.465 109 T N -1.638 112.879 114.554 -0.061 0.000 2.995 109 T HA -0.003 4.150 4.350 -0.329 0.000 0.269 109 T C 2.013 176.676 174.700 -0.062 0.000 1.091 109 T CA 0.808 62.877 62.100 -0.051 0.000 1.128 109 T CB -0.136 68.709 68.868 -0.039 0.000 0.891 109 T HN 0.134 nan 8.240 nan 0.000 0.492 110 A N 2.235 125.003 122.820 -0.087 0.000 2.139 110 A HA -0.106 4.016 4.320 -0.329 0.000 0.221 110 A C 2.324 179.849 177.584 -0.098 0.000 1.159 110 A CA 1.530 53.511 52.037 -0.094 0.000 0.662 110 A CB -0.646 18.273 19.000 -0.135 0.000 0.796 110 A HN 0.697 nan 8.150 nan 0.000 0.463 111 K N -0.177 120.157 120.400 -0.110 0.000 2.147 111 K HA -0.101 4.022 4.320 -0.329 0.000 0.205 111 K C 0.214 176.783 176.600 -0.052 0.000 1.049 111 K CA 1.237 57.459 56.287 -0.108 0.000 0.936 111 K CB -0.144 32.297 32.500 -0.100 0.000 0.722 111 K HN 0.341 nan 8.250 nan 0.000 0.446 112 D N 1.380 121.756 120.400 -0.041 0.000 2.370 112 D HA 0.043 4.486 4.640 -0.329 0.000 0.230 112 D C -0.496 175.795 176.300 -0.016 0.000 1.143 112 D CA 0.309 54.296 54.000 -0.021 0.000 0.834 112 D CB -0.040 40.748 40.800 -0.019 0.000 0.944 112 D HN 0.088 nan 8.370 nan 0.000 0.504 113 D N -0.272 120.117 120.400 -0.018 0.000 2.341 113 D HA 0.077 4.520 4.640 -0.329 0.000 0.245 113 D C 1.389 177.691 176.300 0.003 0.000 1.106 113 D CA 0.020 54.014 54.000 -0.009 0.000 0.905 113 D CB 1.453 42.246 40.800 -0.012 0.000 1.202 113 D HN -0.038 nan 8.370 nan 0.000 0.426 114 S N 0.071 115.774 115.700 0.005 0.000 2.520 114 S HA 0.444 4.716 4.470 -0.329 0.000 0.219 114 S C 0.451 175.058 174.600 0.013 0.000 1.028 114 S CA -0.322 57.884 58.200 0.010 0.000 0.921 114 S CB 0.615 63.819 63.200 0.008 0.000 0.844 114 S HN 0.466 nan 8.310 nan 0.000 0.495 115 A N 1.901 124.727 122.820 0.011 0.000 2.422 115 A HA 0.779 4.901 4.320 -0.329 0.000 0.302 115 A C -3.088 174.504 177.584 0.014 0.000 1.041 115 A CA -1.711 50.334 52.037 0.013 0.000 0.708 115 A CB 0.418 19.424 19.000 0.010 0.000 1.257 115 A HN 0.176 nan 8.150 nan 0.000 0.414 116 P HA 0.064 nan 4.420 nan 0.000 0.263 116 P C -0.161 177.150 177.300 0.018 0.000 1.175 116 P CA 0.381 63.495 63.100 0.023 0.000 0.761 116 P CB 0.355 32.071 31.700 0.027 0.000 0.794 117 R N 2.065 122.576 120.500 0.017 0.000 2.694 117 R HA 0.006 4.149 4.340 -0.329 0.000 0.268 117 R C 1.466 177.776 176.300 0.017 0.000 1.061 117 R CA -0.186 55.922 56.100 0.013 0.000 1.133 117 R CB 0.256 30.561 30.300 0.009 0.000 1.020 117 R HN 0.589 nan 8.270 nan 0.000 0.475 118 E N 1.881 122.089 120.200 0.013 0.000 2.204 118 E HA -0.165 3.987 4.350 -0.329 0.000 0.195 118 E C -0.006 176.604 176.600 0.017 0.000 0.990 118 E CA 0.944 57.352 56.400 0.014 0.000 0.821 118 E CB 0.218 29.924 29.700 0.010 0.000 0.750 118 E HN 0.262 nan 8.360 nan 0.000 0.477 119 K N 1.685 122.097 120.400 0.020 0.000 2.447 119 K HA -0.004 4.119 4.320 -0.329 0.000 0.281 119 K C -0.439 176.176 176.600 0.025 0.000 1.031 119 K CA -0.002 56.298 56.287 0.023 0.000 1.019 119 K CB 0.593 33.111 32.500 0.030 0.000 0.918 119 K HN 0.055 nan 8.250 nan 0.000 0.476 120 S N 3.104 118.816 115.700 0.020 0.000 2.576 120 S HA 0.001 4.273 4.470 -0.329 0.000 0.276 120 S C 0.880 175.492 174.600 0.020 0.000 1.339 120 S CA -0.418 57.793 58.200 0.018 0.000 1.039 120 S CB 1.450 64.658 63.200 0.013 0.000 0.902 120 S HN 0.763 nan 8.310 nan 0.000 0.516 121 Q N 0.654 120.466 119.800 0.021 0.000 2.297 121 Q HA -0.078 4.064 4.340 -0.329 0.000 0.204 121 Q C 2.058 178.064 176.000 0.010 0.000 0.962 121 Q CA 1.037 56.853 55.803 0.021 0.000 0.879 121 Q CB -0.117 28.636 28.738 0.025 0.000 0.947 121 Q HN 0.852 nan 8.270 nan 0.000 0.462 122 K N 0.368 120.772 120.400 0.007 0.000 2.116 122 K HA -0.047 4.075 4.320 -0.329 0.000 0.203 122 K C 1.940 178.538 176.600 -0.004 0.000 1.052 122 K CA 0.946 57.233 56.287 0.000 0.000 0.952 122 K CB -0.024 32.476 32.500 0.000 0.000 0.729 122 K HN 0.124 nan 8.250 nan 0.000 0.446 123 A N 1.315 124.136 122.820 0.001 0.000 1.930 123 A HA -0.082 4.041 4.320 -0.329 0.000 0.217 123 A C 2.032 179.611 177.584 -0.009 0.000 1.175 123 A CA 1.155 53.192 52.037 -0.000 0.000 0.627 123 A CB -0.463 18.542 19.000 0.009 0.000 0.815 123 A HN 0.328 nan 8.150 nan 0.000 0.443 124 I N -0.658 119.909 120.570 -0.006 0.000 2.202 124 I HA -0.250 3.723 4.170 -0.329 0.000 0.242 124 I C 2.632 178.689 176.117 -0.100 0.000 1.091 124 I CA 1.118 62.404 61.300 -0.024 0.000 1.368 124 I CB -0.275 37.730 38.000 0.009 0.000 1.058 124 I HN 0.292 nan 8.210 nan 0.000 0.410 125 Q N 0.341 120.104 119.800 -0.062 0.000 2.170 125 Q HA -0.206 3.936 4.340 -0.329 0.000 0.203 125 Q C 1.700 177.650 176.000 -0.083 0.000 0.976 125 Q CA 1.358 57.124 55.803 -0.061 0.000 0.858 125 Q CB -0.410 28.333 28.738 0.008 0.000 0.907 125 Q HN 0.508 nan 8.270 nan 0.000 0.433 126 D N 0.492 120.856 120.400 -0.060 0.000 2.178 126 D HA -0.105 4.338 4.640 -0.329 0.000 0.202 126 D C 1.639 177.892 176.300 -0.079 0.000 0.974 126 D CA 0.723 54.692 54.000 -0.051 0.000 0.841 126 D CB 0.138 40.923 40.800 -0.025 0.000 0.953 126 D HN 0.404 nan 8.370 nan 0.000 0.478 127 E N 0.122 120.264 120.200 -0.097 0.000 2.072 127 E HA -0.049 4.104 4.350 -0.329 0.000 0.190 127 E C 2.306 178.772 176.600 -0.224 0.000 0.982 127 E CA 0.347 56.693 56.400 -0.089 0.000 0.803 127 E CB 0.111 29.804 29.700 -0.011 0.000 0.755 127 E HN 0.285 nan 8.360 nan 0.000 0.453 128 I N 1.069 121.360 120.570 -0.466 0.000 2.226 128 I HA -0.268 3.704 4.170 -0.329 0.000 0.245 128 I C 2.441 178.258 176.117 -0.499 0.000 1.100 128 I CA 1.042 61.879 61.300 -0.772 0.000 1.374 128 I CB -0.266 37.143 38.000 -0.986 0.000 1.057 128 I HN 0.039 nan 8.210 nan 0.000 0.413 129 R N 0.486 120.786 120.500 -0.332 0.000 2.091 129 R HA -0.148 3.995 4.340 -0.329 0.000 0.238 129 R C 2.478 178.713 176.300 -0.108 0.000 1.136 129 R CA 1.822 57.806 56.100 -0.194 0.000 0.959 129 R CB -0.614 29.648 30.300 -0.063 0.000 0.856 129 R HN 0.316 nan 8.270 nan 0.000 0.437 130 S N 0.591 116.244 115.700 -0.079 0.000 2.356 130 S HA -0.108 4.164 4.470 -0.329 0.000 0.223 130 S C 2.212 176.824 174.600 0.019 0.000 1.032 130 S CA 1.399 59.590 58.200 -0.016 0.000 1.005 130 S CB -0.248 62.952 63.200 -0.000 0.000 0.867 130 S HN 0.082 nan 8.310 nan 0.000 0.449 131 V N 2.505 122.427 119.914 0.014 0.000 2.261 131 V HA -0.151 3.771 4.120 -0.329 0.000 0.246 131 V C 2.260 178.457 176.094 0.172 0.000 1.047 131 V CA 1.277 63.652 62.300 0.125 0.000 1.015 131 V CB -0.675 31.246 31.823 0.163 0.000 0.642 131 V HN 0.402 nan 8.190 nan 0.000 0.446 132 I N 0.764 121.389 120.570 0.092 0.000 2.151 132 I HA -0.273 3.699 4.170 -0.329 0.000 0.243 132 I C 2.717 178.875 176.117 0.069 0.000 1.080 132 I CA 2.134 63.476 61.300 0.069 0.000 1.339 132 I CB -1.611 36.328 38.000 -0.102 0.000 1.039 132 I HN 0.335 nan 8.210 nan 0.000 0.409 133 A N 0.058 122.903 122.820 0.043 0.000 1.933 133 A HA -0.237 3.886 4.320 -0.329 0.000 0.218 133 A C 2.252 179.888 177.584 0.086 0.000 1.175 133 A CA 1.435 53.504 52.037 0.053 0.000 0.628 133 A CB -0.599 18.422 19.000 0.036 0.000 0.814 133 A HN 0.528 nan 8.150 nan 0.000 0.444 134 Q N -0.621 119.247 119.800 0.113 0.000 2.079 134 Q HA -0.097 4.045 4.340 -0.329 0.000 0.200 134 Q C 2.055 178.169 176.000 0.190 0.000 0.974 134 Q CA 1.406 57.297 55.803 0.147 0.000 0.840 134 Q CB -0.310 28.523 28.738 0.159 0.000 0.898 134 Q HN 0.751 nan 8.270 nan 0.000 0.430 135 I N 0.883 121.589 120.570 0.227 0.000 2.163 135 I HA -0.300 3.672 4.170 -0.329 0.000 0.243 135 I C 2.720 178.941 176.117 0.173 0.000 1.085 135 I CA 1.715 63.186 61.300 0.284 0.000 1.347 135 I CB -0.644 37.504 38.000 0.248 0.000 1.044 135 I HN 0.370 nan 8.210 nan 0.000 0.408 136 T N -0.890 113.727 114.554 0.104 0.000 2.867 136 T HA -0.051 4.102 4.350 -0.329 0.000 0.268 136 T C 1.913 176.642 174.700 0.049 0.000 1.057 136 T CA 0.906 63.044 62.100 0.062 0.000 1.136 136 T CB -0.360 68.535 68.868 0.046 0.000 0.874 136 T HN 0.338 nan 8.240 nan 0.000 0.466 137 A N 2.064 124.925 122.820 0.069 0.000 2.067 137 A HA 0.019 4.141 4.320 -0.329 0.000 0.219 137 A C 2.626 180.219 177.584 0.015 0.000 1.158 137 A CA 1.857 53.934 52.037 0.067 0.000 0.661 137 A CB -1.393 17.672 19.000 0.109 0.000 0.801 137 A HN 0.768 nan 8.150 nan 0.000 0.452 138 T N -1.462 113.067 114.554 -0.041 0.000 3.098 138 T HA -0.075 4.078 4.350 -0.329 0.000 0.266 138 T C 1.586 175.940 174.700 -0.578 0.000 1.145 138 T CA 1.249 63.095 62.100 -0.423 0.000 1.092 138 T CB -1.086 67.625 68.868 -0.263 0.000 0.908 138 T HN 0.765 nan 8.240 nan 0.000 0.526 139 V N 0.993 120.762 119.914 -0.242 0.000 2.626 139 V HA -0.121 3.801 4.120 -0.329 0.000 0.252 139 V C 2.736 178.712 176.094 -0.195 0.000 1.067 139 V CA 1.906 64.085 62.300 -0.202 0.000 1.081 139 V CB -2.077 29.691 31.823 -0.092 0.000 0.686 139 V HN 0.701 nan 8.190 nan 0.000 0.468 140 T N -1.017 113.456 114.554 -0.134 0.000 2.929 140 T HA -0.112 4.040 4.350 -0.329 0.000 0.271 140 T C 1.421 176.147 174.700 0.044 0.000 1.085 140 T CA 1.909 64.005 62.100 -0.007 0.000 1.125 140 T CB -0.602 68.325 68.868 0.098 0.000 0.874 140 T HN 0.880 nan 8.240 nan 0.000 0.494 141 F N -0.592 119.329 119.950 -0.049 0.000 2.819 141 F HA 0.552 4.893 4.527 -0.309 0.000 0.325 141 F C 0.224 175.935 175.800 -0.147 0.000 1.041 141 F CA -1.323 56.633 58.000 -0.074 0.000 1.184 141 F CB -0.044 38.917 39.000 -0.064 0.000 1.019 141 F HN -0.071 nan 8.300 nan 0.000 0.590 142 L N 4.619 125.465 121.223 -0.629 0.000 2.490 142 L HA 0.225 4.368 4.340 -0.329 0.000 0.274 142 L C -1.755 174.991 176.870 -0.206 0.000 1.201 142 L CA -1.788 52.761 54.840 -0.485 0.000 0.869 142 L CB 0.170 41.926 42.059 -0.504 0.000 1.123 142 L HN -0.033 nan 8.230 nan 0.000 0.484 143 P HA 0.045 nan 4.420 nan 0.000 0.272 143 P C -0.658 176.631 177.300 -0.018 0.000 1.223 143 P CA -0.637 62.456 63.100 -0.012 0.000 0.784 143 P CB 0.971 32.711 31.700 0.066 0.000 0.923 144 L N 2.840 124.058 121.223 -0.009 0.000 2.410 144 L HA 0.131 4.273 4.340 -0.329 0.000 0.273 144 L C -0.014 176.861 176.870 0.008 0.000 1.152 144 L CA -0.062 54.770 54.840 -0.013 0.000 0.855 144 L CB -0.337 41.713 42.059 -0.015 0.000 1.129 144 L HN 0.224 nan 8.230 nan 0.000 0.463 145 L N 5.713 126.942 121.223 0.010 0.000 2.416 145 L HA 0.155 4.297 4.340 -0.329 0.000 0.272 145 L C 0.957 177.837 176.870 0.016 0.000 1.161 145 L CA 0.175 55.031 54.840 0.026 0.000 0.845 145 L CB 0.397 42.475 42.059 0.033 0.000 1.119 145 L HN 0.722 nan 8.230 nan 0.000 0.464 146 E N 2.117 122.331 120.200 0.022 0.000 2.498 146 E HA 0.094 4.246 4.350 -0.329 0.000 0.203 146 E C -0.365 176.242 176.600 0.012 0.000 1.013 146 E CA -0.033 56.376 56.400 0.015 0.000 0.927 146 E CB 0.876 30.587 29.700 0.019 0.000 1.012 146 E HN 0.509 nan 8.360 nan 0.000 0.482 147 V N -2.366 117.557 119.914 0.015 0.000 3.102 147 V HA 0.494 4.417 4.120 -0.329 0.000 0.312 147 V C -0.092 176.005 176.094 0.005 0.000 1.135 147 V CA -1.231 61.075 62.300 0.010 0.000 1.022 147 V CB 1.979 33.812 31.823 0.016 0.000 1.056 147 V HN -0.117 nan 8.190 nan 0.000 0.436 148 S N 1.044 116.742 115.700 -0.004 0.000 2.510 148 S HA 0.471 4.743 4.470 -0.329 0.000 0.279 148 S C -0.108 174.486 174.600 -0.009 0.000 1.284 148 S CA -0.257 57.934 58.200 -0.016 0.000 1.059 148 S CB 0.038 63.223 63.200 -0.025 0.000 0.901 148 S HN 0.931 nan 8.310 nan 0.000 0.491 149 C N 2.136 121.429 119.300 -0.011 0.000 2.848 149 C HA 0.909 5.172 4.460 -0.329 0.000 0.317 149 C C 0.740 175.731 174.990 0.002 0.000 1.260 149 C CA -0.634 58.392 59.018 0.014 0.000 1.656 149 C CB 1.949 29.717 27.740 0.047 0.000 2.174 149 C HN 0.856 nan 8.230 nan 0.000 0.479 150 S N -0.472 115.257 115.700 0.049 0.000 2.806 150 S HA 0.943 5.216 4.470 -0.329 0.000 0.306 150 S C -1.379 173.363 174.600 0.238 0.000 1.167 150 S CA -0.477 57.776 58.200 0.088 0.000 0.847 150 S CB 1.313 64.509 63.200 -0.008 0.000 1.216 150 S HN 0.867 nan 8.310 nan 0.000 0.532 151 F N 0.516 120.481 119.950 0.026 0.000 2.629 151 F HA 0.891 5.283 4.527 -0.225 0.000 0.316 151 F C -1.212 174.613 175.800 0.041 0.000 1.081 151 F CA -0.773 57.273 58.000 0.076 0.000 0.954 151 F CB 1.590 40.675 39.000 0.142 0.000 1.337 151 F HN 0.538 nan 8.300 nan 0.000 0.474 152 D N 1.251 121.612 120.400 -0.065 0.000 2.753 152 D HA 0.489 4.931 4.640 -0.329 0.000 0.224 152 D C -1.759 174.619 176.300 0.129 0.000 1.213 152 D CA -0.361 53.523 54.000 -0.194 0.000 0.833 152 D CB 2.543 43.282 40.800 -0.102 0.000 1.607 152 D HN 0.762 nan 8.370 nan 0.000 0.463 153 L N 2.728 124.065 121.223 0.189 0.000 2.287 153 L HA 0.506 4.648 4.340 -0.329 0.000 0.287 153 L C -0.402 176.610 176.870 0.237 0.000 1.022 153 L CA -0.741 54.269 54.840 0.282 0.000 0.814 153 L CB 1.111 43.342 42.059 0.287 0.000 1.217 153 L HN 0.247 nan 8.230 nan 0.000 0.420 154 L N 4.830 126.213 121.223 0.265 0.000 2.325 154 L HA 0.604 4.746 4.340 -0.329 0.000 0.278 154 L C -0.410 176.667 176.870 0.346 0.000 1.023 154 L CA -0.573 54.435 54.840 0.279 0.000 0.811 154 L CB 2.226 44.435 42.059 0.251 0.000 1.249 154 L HN 0.500 nan 8.230 nan 0.000 0.431 155 I N 2.200 122.992 120.570 0.370 0.000 2.439 155 I HA 0.273 4.245 4.170 -0.329 0.000 0.285 155 I C -1.019 175.262 176.117 0.273 0.000 1.021 155 I CA -0.665 60.841 61.300 0.343 0.000 1.091 155 I CB 1.624 39.864 38.000 0.399 0.000 1.242 155 I HN 0.387 nan 8.210 nan 0.000 0.439 156 Y N 4.496 124.819 120.300 0.038 0.000 2.335 156 Y HA 0.383 4.735 4.550 -0.330 0.000 0.331 156 Y C 1.001 176.850 175.900 -0.085 0.000 1.094 156 Y CA -0.534 57.560 58.100 -0.010 0.000 1.253 156 Y CB 1.282 39.757 38.460 0.024 0.000 1.203 156 Y HN 0.543 nan 8.280 nan 0.000 0.508 157 T N -0.618 113.912 114.554 -0.040 0.000 2.883 157 T HA 0.410 4.563 4.350 -0.329 0.000 0.296 157 T C -0.746 173.872 174.700 -0.136 0.000 1.117 157 T CA -1.279 60.711 62.100 -0.184 0.000 1.006 157 T CB 1.594 70.161 68.868 -0.501 0.000 1.191 157 T HN 0.283 nan 8.240 nan 0.000 0.508 158 D N 1.094 121.408 120.400 -0.143 0.000 2.443 158 D HA 0.080 4.522 4.640 -0.329 0.000 0.234 158 D C 1.127 177.356 176.300 -0.118 0.000 1.172 158 D CA -0.100 53.842 54.000 -0.098 0.000 0.878 158 D CB 0.853 41.599 40.800 -0.090 0.000 1.204 158 D HN 0.693 nan 8.370 nan 0.000 0.453 159 K N 0.826 121.179 120.400 -0.077 0.000 2.209 159 K HA -0.142 3.980 4.320 -0.329 0.000 0.204 159 K C 0.696 177.250 176.600 -0.077 0.000 1.048 159 K CA 0.981 57.224 56.287 -0.074 0.000 0.940 159 K CB 0.188 32.660 32.500 -0.046 0.000 0.729 159 K HN 0.451 nan 8.250 nan 0.000 0.451 160 D N 0.883 121.240 120.400 -0.073 0.000 2.370 160 D HA -0.054 4.389 4.640 -0.329 0.000 0.230 160 D C 0.142 176.396 176.300 -0.077 0.000 1.143 160 D CA -0.277 53.687 54.000 -0.060 0.000 0.834 160 D CB -0.213 40.562 40.800 -0.040 0.000 0.944 160 D HN 0.029 nan 8.370 nan 0.000 0.504 161 L N 1.143 122.287 121.223 -0.130 0.000 2.380 161 L HA 0.174 4.316 4.340 -0.329 0.000 0.273 161 L C -0.235 176.576 176.870 -0.098 0.000 1.138 161 L CA -0.516 54.225 54.840 -0.165 0.000 0.832 161 L CB 1.586 43.422 42.059 -0.372 0.000 1.124 161 L HN -0.176 nan 8.230 nan 0.000 0.454 162 V N 6.097 125.993 119.914 -0.030 0.000 2.508 162 V HA 0.109 4.031 4.120 -0.329 0.000 0.281 162 V C 0.048 176.171 176.094 0.050 0.000 1.041 162 V CA -0.487 61.823 62.300 0.016 0.000 1.016 162 V CB 1.258 33.106 31.823 0.043 0.000 0.984 162 V HN 0.518 nan 8.190 nan 0.000 0.478 163 V N 8.770 128.716 119.914 0.053 0.000 2.427 163 V HA 0.196 4.118 4.120 -0.329 0.000 0.268 163 V C -1.695 174.483 176.094 0.140 0.000 1.046 163 V CA -1.279 61.085 62.300 0.107 0.000 0.970 163 V CB 0.670 32.555 31.823 0.105 0.000 1.001 163 V HN 0.828 nan 8.190 nan 0.000 0.476 164 P HA 0.157 nan 4.420 nan 0.000 0.271 164 P C 0.799 178.231 177.300 0.220 0.000 1.233 164 P CA -0.386 62.788 63.100 0.124 0.000 0.789 164 P CB 0.749 32.437 31.700 -0.019 0.000 0.951 165 E N 0.727 121.028 120.200 0.169 0.000 2.086 165 E HA -0.246 3.906 4.350 -0.329 0.000 0.205 165 E C 0.858 177.559 176.600 0.169 0.000 1.027 165 E CA 1.836 58.325 56.400 0.148 0.000 0.830 165 E CB -0.474 29.285 29.700 0.100 0.000 0.751 165 E HN 0.468 nan 8.360 nan 0.000 0.456 166 K N -0.956 119.575 120.400 0.218 0.000 2.469 166 K HA 0.085 4.207 4.320 -0.329 0.000 0.201 166 K C -0.637 176.003 176.600 0.068 0.000 1.028 166 K CA -0.206 56.147 56.287 0.111 0.000 1.170 166 K CB 0.227 32.751 32.500 0.041 0.000 0.874 166 K HN 0.078 nan 8.250 nan 0.000 0.507 167 W N 1.689 123.024 121.300 0.058 0.000 2.647 167 W HA 0.265 4.725 4.660 -0.333 0.000 0.353 167 W C 0.052 176.613 176.519 0.069 0.000 1.080 167 W CA -0.621 56.776 57.345 0.087 0.000 1.208 167 W CB 1.199 30.751 29.460 0.154 0.000 1.396 167 W HN 0.006 nan 8.180 nan 0.000 0.573 168 E N -0.612 119.763 120.200 0.291 0.000 2.437 168 E HA 0.345 4.497 4.350 -0.329 0.000 0.280 168 E C -1.224 175.461 176.600 0.142 0.000 1.044 168 E CA -0.982 55.517 56.400 0.165 0.000 0.826 168 E CB 1.450 31.200 29.700 0.084 0.000 1.358 168 E HN 0.412 nan 8.360 nan 0.000 0.459 169 E N 0.471 120.716 120.200 0.076 0.000 2.390 169 E HA 0.290 4.443 4.350 -0.329 0.000 0.261 169 E C -0.752 175.855 176.600 0.011 0.000 1.076 169 E CA -0.035 56.384 56.400 0.032 0.000 0.905 169 E CB 1.490 31.190 29.700 -0.001 0.000 0.984 169 E HN 0.397 nan 8.360 nan 0.000 0.427 170 S N 0.476 116.162 115.700 -0.022 0.000 2.627 170 S HA 0.623 4.895 4.470 -0.329 0.000 0.283 170 S C -0.235 174.307 174.600 -0.096 0.000 1.127 170 S CA -0.449 57.725 58.200 -0.043 0.000 0.863 170 S CB 1.549 64.734 63.200 -0.024 0.000 1.121 170 S HN 0.557 nan 8.310 nan 0.000 0.479 171 G N 1.511 110.253 108.800 -0.096 0.000 2.616 171 G HA2 0.441 4.204 3.960 -0.329 0.000 0.268 171 G HA3 0.441 4.204 3.960 -0.329 0.000 0.268 171 G C -1.644 173.123 174.900 -0.222 0.000 1.213 171 G CA -1.110 43.908 45.100 -0.137 0.000 0.926 171 G HN 0.616 nan 8.290 nan 0.000 0.523 172 P HA 0.005 nan 4.420 nan 0.000 0.249 172 P C -0.026 176.981 177.300 -0.489 0.000 1.229 172 P CA 0.135 62.906 63.100 -0.549 0.000 0.788 172 P CB 0.440 31.532 31.700 -1.013 0.000 1.072 173 Q N -0.706 118.904 119.800 -0.316 0.000 2.439 173 Q HA -0.170 3.973 4.340 -0.329 0.000 0.325 173 Q C -0.351 175.616 176.000 -0.054 0.000 1.372 173 Q CA 0.716 56.446 55.803 -0.122 0.000 0.909 173 Q CB -2.628 26.098 28.738 -0.020 0.000 1.167 173 Q HN 0.421 nan 8.270 nan 0.000 0.418 174 F N -0.138 119.864 119.950 0.087 0.000 2.490 174 F HA 0.230 4.559 4.527 -0.331 0.000 0.336 174 F C 1.563 177.399 175.800 0.059 0.000 1.178 174 F CA -0.355 57.691 58.000 0.077 0.000 1.301 174 F CB 0.533 39.570 39.000 0.062 0.000 1.175 174 F HN 0.239 nan 8.300 nan 0.000 0.593 175 I N 1.288 122.026 120.570 0.280 0.000 2.525 175 I HA 0.375 4.348 4.170 -0.329 0.000 0.301 175 I C -0.187 175.986 176.117 0.094 0.000 0.992 175 I CA -0.289 61.101 61.300 0.150 0.000 1.162 175 I CB 1.579 39.648 38.000 0.115 0.000 1.332 175 I HN 0.717 nan 8.210 nan 0.000 0.458 176 T N 1.875 116.465 114.554 0.061 0.000 2.950 176 T HA 0.415 4.567 4.350 -0.329 0.000 0.288 176 T C 0.000 174.699 174.700 -0.002 0.000 1.035 176 T CA -0.658 61.456 62.100 0.023 0.000 1.028 176 T CB 1.259 70.144 68.868 0.028 0.000 1.109 176 T HN 0.708 nan 8.240 nan 0.000 0.514 177 N N 0.420 119.106 118.700 -0.023 0.000 2.725 177 N HA -0.163 4.380 4.740 -0.329 0.000 0.251 177 N C -0.207 175.263 175.510 -0.066 0.000 1.031 177 N CA 1.165 54.192 53.050 -0.037 0.000 0.720 177 N CB -1.659 36.817 38.487 -0.018 0.000 0.930 177 N HN 1.072 nan 8.380 nan 0.000 0.543 178 S N -1.338 114.305 115.700 -0.094 0.000 2.621 178 S HA 0.670 4.942 4.470 -0.329 0.000 0.302 178 S C -0.105 174.344 174.600 -0.251 0.000 1.093 178 S CA -0.722 57.375 58.200 -0.171 0.000 1.017 178 S CB 2.935 66.060 63.200 -0.126 0.000 1.077 178 S HN 0.174 nan 8.310 nan 0.000 0.517 179 E N 0.336 120.255 120.200 -0.469 0.000 2.249 179 E HA 0.545 4.698 4.350 -0.329 0.000 0.263 179 E C -0.853 175.429 176.600 -0.530 0.000 0.950 179 E CA -0.828 55.263 56.400 -0.514 0.000 0.827 179 E CB 1.676 30.933 29.700 -0.738 0.000 1.220 179 E HN 0.750 nan 8.360 nan 0.000 0.411 180 E N 0.127 120.173 120.200 -0.258 0.000 2.393 180 E HA 0.508 4.660 4.350 -0.329 0.000 0.273 180 E C -1.470 175.168 176.600 0.063 0.000 0.918 180 E CA -0.843 55.511 56.400 -0.077 0.000 0.773 180 E CB 2.583 32.234 29.700 -0.081 0.000 1.275 180 E HN 0.070 nan 8.360 nan 0.000 0.451 181 V N 1.592 121.560 119.914 0.090 0.000 2.577 181 V HA 0.438 4.361 4.120 -0.329 0.000 0.303 181 V C -0.496 175.605 176.094 0.012 0.000 1.042 181 V CA -0.881 61.471 62.300 0.086 0.000 0.872 181 V CB 1.557 33.489 31.823 0.181 0.000 0.998 181 V HN 0.539 nan 8.190 nan 0.000 0.423 182 R N 4.231 124.737 120.500 0.010 0.000 2.346 182 R HA 0.751 4.894 4.340 -0.329 0.000 0.311 182 R C -0.904 175.417 176.300 0.035 0.000 0.983 182 R CA -0.518 55.583 56.100 0.003 0.000 0.880 182 R CB 1.515 31.812 30.300 -0.006 0.000 1.100 182 R HN 0.584 nan 8.270 nan 0.000 0.453 183 L N 2.117 123.371 121.223 0.052 0.000 2.335 183 L HA 0.567 4.709 4.340 -0.329 0.000 0.268 183 L C 0.667 177.584 176.870 0.078 0.000 1.016 183 L CA -1.255 53.641 54.840 0.094 0.000 0.805 183 L CB 1.002 43.159 42.059 0.163 0.000 1.311 183 L HN 0.440 nan 8.230 nan 0.000 0.456 184 R N -0.054 120.498 120.500 0.087 0.000 2.774 184 R HA 0.215 4.358 4.340 -0.329 0.000 0.269 184 R C 0.021 176.364 176.300 0.071 0.000 1.068 184 R CA -0.252 55.889 56.100 0.068 0.000 1.180 184 R CB 0.612 30.953 30.300 0.069 0.000 1.077 184 R HN 0.759 nan 8.270 nan 0.000 0.513 185 S N 0.772 116.494 115.700 0.037 0.000 2.730 185 S HA 0.686 4.959 4.470 -0.329 0.000 0.284 185 S C -0.478 174.150 174.600 0.047 0.000 1.153 185 S CA -0.856 57.332 58.200 -0.020 0.000 0.995 185 S CB 0.935 64.105 63.200 -0.049 0.000 1.058 185 S HN 0.514 nan 8.310 nan 0.000 0.552 186 F N -2.056 117.836 119.950 -0.096 0.000 2.626 186 F HA 0.869 5.192 4.527 -0.341 0.000 0.311 186 F C -0.626 175.129 175.800 -0.076 0.000 1.088 186 F CA -0.708 57.223 58.000 -0.115 0.000 0.949 186 F CB 1.550 40.421 39.000 -0.214 0.000 1.322 186 F HN 0.763 nan 8.300 nan 0.000 0.461 187 T N -0.475 114.235 114.554 0.260 0.000 2.932 187 T HA 0.431 4.584 4.350 -0.329 0.000 0.318 187 T C 0.146 174.968 174.700 0.202 0.000 1.265 187 T CA 0.136 62.328 62.100 0.153 0.000 1.036 187 T CB 1.556 70.452 68.868 0.046 0.000 1.209 187 T HN 1.136 nan 8.240 nan 0.000 0.484 188 T N -0.683 113.982 114.554 0.186 0.000 3.040 188 T HA 0.203 4.355 4.350 -0.329 0.000 0.250 188 T C 1.351 176.100 174.700 0.082 0.000 1.058 188 T CA 1.252 63.442 62.100 0.151 0.000 0.988 188 T CB -0.463 68.524 68.868 0.198 0.000 0.993 188 T HN 1.656 nan 8.240 nan 0.000 0.519 189 T N -0.739 113.849 114.554 0.056 0.000 5.983 189 T HA -0.210 3.942 4.350 -0.329 0.000 0.274 189 T C 0.833 175.522 174.700 -0.019 0.000 2.195 189 T CA 0.963 63.074 62.100 0.017 0.000 3.709 189 T CB -2.481 66.395 68.868 0.014 0.000 0.873 189 T HN 0.540 nan 8.240 nan 0.000 1.045 190 I N -0.260 120.291 120.570 -0.032 0.000 3.718 190 I HA 0.322 4.294 4.170 -0.329 0.000 0.297 190 I C 0.675 176.610 176.117 -0.303 0.000 1.220 190 I CA -0.158 61.040 61.300 -0.170 0.000 1.381 190 I CB 0.427 38.313 38.000 -0.190 0.000 1.238 190 I HN 0.339 nan 8.210 nan 0.000 0.448 191 H N 0.937 120.037 119.070 0.051 0.000 2.744 191 H HA 0.377 4.737 4.556 -0.326 0.000 0.339 191 H C -0.736 174.587 175.328 -0.008 0.000 1.004 191 H CA -0.605 55.470 56.048 0.045 0.000 1.257 191 H CB 1.796 31.618 29.762 0.099 0.000 1.552 191 H HN -0.137 nan 8.280 nan 0.000 0.522 192 K N 3.116 123.549 120.400 0.055 0.000 2.182 192 K HA 0.586 4.709 4.320 -0.329 0.000 0.262 192 K C -1.398 175.082 176.600 -0.199 0.000 0.957 192 K CA -0.711 55.522 56.287 -0.091 0.000 0.842 192 K CB 1.216 33.684 32.500 -0.054 0.000 1.099 192 K HN 0.331 nan 8.250 nan 0.000 0.438 193 V N 4.508 124.096 119.914 -0.543 0.000 2.444 193 V HA 0.317 4.239 4.120 -0.329 0.000 0.294 193 V C -0.588 175.278 176.094 -0.380 0.000 1.022 193 V CA -1.030 60.950 62.300 -0.533 0.000 0.850 193 V CB 1.608 32.758 31.823 -1.123 0.000 0.992 193 V HN 0.828 nan 8.190 nan 0.000 0.426 194 N N 2.179 120.830 118.700 -0.082 0.000 2.417 194 N HA 0.611 5.154 4.740 -0.329 0.000 0.300 194 N C -0.794 174.780 175.510 0.107 0.000 1.102 194 N CA -0.293 52.750 53.050 -0.011 0.000 0.886 194 N CB 2.208 40.691 38.487 -0.006 0.000 1.203 194 N HN 0.632 nan 8.380 nan 0.000 0.496 195 S N 1.232 116.987 115.700 0.092 0.000 2.536 195 S HA 0.751 5.024 4.470 -0.329 0.000 0.287 195 S C -0.483 174.080 174.600 -0.061 0.000 1.101 195 S CA -0.730 57.496 58.200 0.043 0.000 0.950 195 S CB 1.618 65.019 63.200 0.335 0.000 1.056 195 S HN 0.644 nan 8.310 nan 0.000 0.481 196 M N 0.502 119.970 119.600 -0.219 0.000 2.643 196 M HA 0.796 5.078 4.480 -0.329 0.000 0.276 196 M C -2.245 173.865 176.300 -0.316 0.000 1.200 196 M CA -0.779 54.412 55.300 -0.181 0.000 0.863 196 M CB 1.112 33.640 32.600 -0.121 0.000 1.711 196 M HN 0.224 nan 8.290 nan 0.000 0.492 197 V N 1.352 121.034 119.914 -0.386 0.000 2.588 197 V HA 0.982 4.904 4.120 -0.329 0.000 0.304 197 V C -0.450 175.497 176.094 -0.245 0.000 1.042 197 V CA -0.591 61.332 62.300 -0.628 0.000 0.877 197 V CB 1.443 32.528 31.823 -1.230 0.000 0.996 197 V HN 1.172 nan 8.190 nan 0.000 0.425 198 A N 4.774 127.498 122.820 -0.161 0.000 2.304 198 A HA 0.934 5.057 4.320 -0.329 0.000 0.323 198 A C -0.988 176.613 177.584 0.029 0.000 1.195 198 A CA -0.470 51.529 52.037 -0.064 0.000 0.826 198 A CB 0.780 19.755 19.000 -0.042 0.000 1.184 198 A HN 1.235 nan 8.150 nan 0.000 0.496 199 Y N -0.261 119.996 120.300 -0.072 0.000 2.581 199 Y HA 0.779 5.135 4.550 -0.323 0.000 0.345 199 Y C -0.301 175.601 175.900 0.003 0.000 1.036 199 Y CA -1.701 56.383 58.100 -0.028 0.000 1.042 199 Y CB 0.960 39.400 38.460 -0.033 0.000 1.289 199 Y HN 0.444 nan 8.280 nan 0.000 0.471 200 K N 2.261 122.731 120.400 0.116 0.000 2.448 200 K HA 0.252 4.375 4.320 -0.329 0.000 0.278 200 K C -0.574 176.048 176.600 0.036 0.000 1.009 200 K CA 0.169 56.483 56.287 0.046 0.000 0.995 200 K CB 0.079 32.633 32.500 0.091 0.000 0.917 200 K HN 0.717 nan 8.250 nan 0.000 0.481 201 I N 6.834 127.379 120.570 -0.042 0.000 2.598 201 I HA 0.024 3.996 4.170 -0.329 0.000 0.284 201 I C -1.551 174.598 176.117 0.053 0.000 1.140 201 I CA -1.698 59.592 61.300 -0.018 0.000 1.420 201 I CB 0.352 38.323 38.000 -0.048 0.000 1.387 201 I HN 0.484 nan 8.210 nan 0.000 0.553 202 P HA -0.030 nan 4.420 nan 0.000 0.269 202 P C -0.809 176.521 177.300 0.050 0.000 1.200 202 P CA 0.109 63.259 63.100 0.084 0.000 0.779 202 P CB 0.410 32.168 31.700 0.097 0.000 0.841 203 V N 2.391 122.331 119.914 0.045 0.000 2.516 203 V HA 0.169 4.091 4.120 -0.329 0.000 0.271 203 V C -0.049 176.062 176.094 0.027 0.000 0.992 203 V CA -0.719 61.599 62.300 0.031 0.000 0.857 203 V CB -0.208 31.631 31.823 0.027 0.000 1.047 203 V HN 0.793 nan 8.190 nan 0.000 0.455 204 N N 0.000 118.716 118.700 0.026 0.000 1.763 204 N HA 0.000 4.542 4.740 -0.329 0.000 0.220 204 N CA 0.000 53.063 53.050 0.022 0.000 0.885 204 N CB 0.000 38.497 38.487 0.017 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667