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 3e2l_1_B DATA FIRST_RESID 31 DATA SEQUENCE EPFAKLEQDF GGSIGVYAMD TGSGATVXSY RAEERFPLcX SFKGFLAAAV DATA SEQUENCE LARSQXQAGL LDTPIRYGKN ALVPWSPISE KYLTTGMTVA ELSAAAVQYS DATA SEQUENCE DNAAANLLLK ELGGPAGLTA FMRSIGDTTF RLDRWELELN SAIPSDARDT DATA SEQUENCE SSPRAVTESL QKLTLGSALA APQRQQFVDW LKGNTTGNHR IRAAVPADWA DATA SEQUENCE VGDKTGTcGV YGTANDYAVV WPXTGRAPIV LAVYTRAPNK DDKHSEAVIA DATA SEQUENCE AAARLALEGL GV 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.550 176.600 -0.084 0.000 1.382 31 E CA 0.000 56.413 56.400 0.022 0.000 0.976 31 E CB 0.000 29.712 29.700 0.021 0.000 0.812 32 P HA -0.051 nan 4.420 nan 0.000 0.219 32 P C 1.038 178.133 177.300 -0.342 0.000 1.150 32 P CA 1.039 63.964 63.100 -0.293 0.000 0.814 32 P CB -0.060 31.377 31.700 -0.439 0.000 0.787 33 F N 0.379 120.134 119.950 -0.325 0.000 2.206 33 F HA -0.016 4.511 4.527 0.000 0.000 0.298 33 F C 2.500 178.051 175.800 -0.415 0.000 1.090 33 F CA 0.999 58.674 58.000 -0.541 0.000 1.323 33 F CB -1.556 36.687 39.000 -1.261 0.000 1.028 33 F HN -0.116 nan 8.300 nan 0.000 0.492 34 A N 0.082 122.828 122.820 -0.123 0.000 1.865 34 A HA -0.291 4.029 4.320 0.000 0.000 0.217 34 A C 2.201 179.841 177.584 0.093 0.000 1.191 34 A CA 2.237 54.334 52.037 0.101 0.000 0.623 34 A CB -0.760 18.330 19.000 0.151 0.000 0.826 34 A HN 0.246 nan 8.150 nan 0.000 0.444 35 K N -0.452 119.970 120.400 0.036 0.000 2.097 35 K HA -0.088 4.232 4.320 0.000 0.000 0.206 35 K C 1.738 178.373 176.600 0.059 0.000 1.049 35 K CA 1.470 57.780 56.287 0.039 0.000 0.933 35 K CB -0.588 31.912 32.500 0.001 0.000 0.717 35 K HN 0.331 nan 8.250 nan 0.000 0.442 36 L N 1.728 122.977 121.223 0.043 0.000 2.046 36 L HA -0.157 4.184 4.340 0.000 0.000 0.208 36 L C 2.021 178.993 176.870 0.170 0.000 1.077 36 L CA 2.286 57.171 54.840 0.074 0.000 0.747 36 L CB -0.658 41.427 42.059 0.044 0.000 0.896 36 L HN 0.516 nan 8.230 nan 0.000 0.432 37 E N -1.786 118.540 120.200 0.210 0.000 2.285 37 E HA -0.205 4.145 4.350 0.000 0.000 0.194 37 E C 1.907 178.687 176.600 0.301 0.000 0.997 37 E CA 0.722 57.326 56.400 0.341 0.000 0.845 37 E CB -0.348 29.575 29.700 0.371 0.000 0.782 37 E HN 0.669 nan 8.360 nan 0.000 0.491 38 Q N 0.777 120.696 119.800 0.199 0.000 2.049 38 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 38 Q C 1.590 177.659 176.000 0.115 0.000 0.971 38 Q CA 1.532 57.418 55.803 0.137 0.000 0.833 38 Q CB 0.080 28.881 28.738 0.105 0.000 0.896 38 Q HN 0.261 nan 8.270 nan 0.000 0.434 39 D N 0.305 120.778 120.400 0.122 0.000 2.149 39 D HA -0.163 4.477 4.640 0.000 0.000 0.198 39 D C 1.436 177.825 176.300 0.149 0.000 0.990 39 D CA 0.830 54.894 54.000 0.107 0.000 0.839 39 D CB -0.206 40.649 40.800 0.093 0.000 0.948 39 D HN 0.135 nan 8.370 nan 0.000 0.460 40 F N 0.488 120.470 119.950 0.053 0.000 2.186 40 F HA 0.052 4.579 4.527 0.000 0.000 0.299 40 F C 1.669 177.508 175.800 0.065 0.000 1.090 40 F CA 1.743 59.779 58.000 0.060 0.000 1.307 40 F CB -0.029 39.021 39.000 0.083 0.000 1.019 40 F HN 0.109 nan 8.300 nan 0.000 0.489 41 G N -0.148 108.585 108.800 -0.113 0.000 2.130 41 G HA2 0.067 4.027 3.960 0.000 0.000 0.216 41 G HA3 0.067 4.027 3.960 0.000 0.000 0.216 41 G C 0.348 175.109 174.900 -0.231 0.000 0.999 41 G CA 0.097 45.077 45.100 -0.200 0.000 0.686 41 G HN 1.065 nan 8.290 nan 0.000 0.515 42 G N -1.397 107.371 108.800 -0.053 0.000 2.772 42 G HA2 0.760 4.720 3.960 0.000 0.000 0.284 42 G HA3 0.760 4.720 3.960 0.000 0.000 0.284 42 G C -0.744 174.374 174.900 0.363 0.000 1.217 42 G CA 0.504 45.685 45.100 0.135 0.000 0.831 42 G HN 0.983 nan 8.290 nan 0.000 0.523 43 S N -0.523 115.440 115.700 0.438 0.000 2.503 43 S HA 0.731 5.201 4.470 0.000 0.000 0.301 43 S C -0.717 174.224 174.600 0.568 0.000 1.087 43 S CA -0.294 58.171 58.200 0.441 0.000 1.042 43 S CB 1.367 64.749 63.200 0.304 0.000 1.043 43 S HN 0.459 nan 8.310 nan 0.000 0.489 44 I N 1.637 122.496 120.570 0.482 0.000 2.509 44 I HA 0.586 4.756 4.170 0.000 0.000 0.293 44 I C 0.311 176.579 176.117 0.252 0.000 1.020 44 I CA -0.616 60.855 61.300 0.285 0.000 1.088 44 I CB 2.164 40.261 38.000 0.162 0.000 1.267 44 I HN 0.734 nan 8.210 nan 0.000 0.430 45 G N 5.218 113.911 108.800 -0.178 0.000 2.478 45 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 45 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 45 G C -1.234 173.551 174.900 -0.192 0.000 1.259 45 G CA -0.367 44.605 45.100 -0.215 0.000 0.933 45 G HN 0.328 nan 8.290 nan 0.000 0.478 46 V N 2.207 122.055 119.914 -0.111 0.000 2.709 46 V HA 0.575 4.695 4.120 0.000 0.000 0.308 46 V C -1.475 174.650 176.094 0.051 0.000 1.062 46 V CA -0.875 61.366 62.300 -0.098 0.000 0.901 46 V CB 1.966 33.586 31.823 -0.338 0.000 1.003 46 V HN 0.734 nan 8.190 nan 0.000 0.425 47 Y N 2.861 123.136 120.300 -0.041 0.000 2.361 47 Y HA 0.761 5.311 4.550 0.000 0.000 0.328 47 Y C -0.273 175.638 175.900 0.018 0.000 1.044 47 Y CA -0.533 57.560 58.100 -0.012 0.000 1.085 47 Y CB 1.781 40.234 38.460 -0.011 0.000 1.194 47 Y HN 0.818 nan 8.280 nan 0.000 0.438 48 A N 7.429 130.020 122.820 -0.381 0.000 2.356 48 A HA 0.781 5.101 4.320 0.000 0.000 0.310 48 A C -1.413 175.932 177.584 -0.399 0.000 1.075 48 A CA -0.811 51.076 52.037 -0.250 0.000 0.746 48 A CB 1.319 20.265 19.000 -0.091 0.000 1.221 48 A HN 0.780 nan 8.150 nan 0.000 0.443 49 M N 2.878 122.331 119.600 -0.246 0.000 2.326 49 M HA 0.372 4.852 4.480 0.000 0.000 0.306 49 M C -1.801 174.430 176.300 -0.115 0.000 1.054 49 M CA -0.513 54.668 55.300 -0.198 0.000 0.922 49 M CB 1.762 34.296 32.600 -0.110 0.000 1.632 49 M HN 0.707 nan 8.290 nan 0.000 0.436 50 D N 3.469 123.812 120.400 -0.095 0.000 2.380 50 D HA 0.142 4.782 4.640 0.000 0.000 0.230 50 D C 0.984 177.244 176.300 -0.066 0.000 1.154 50 D CA 0.039 53.993 54.000 -0.076 0.000 0.859 50 D CB 1.475 42.242 40.800 -0.056 0.000 1.045 50 D HN 0.793 nan 8.370 nan 0.000 0.495 51 T N 0.336 114.842 114.554 -0.079 0.000 3.113 51 T HA 0.075 4.425 4.350 0.000 0.000 0.263 51 T C 1.507 176.180 174.700 -0.046 0.000 1.143 51 T CA 0.669 62.733 62.100 -0.061 0.000 1.090 51 T CB 0.205 69.028 68.868 -0.075 0.000 0.922 51 T HN 0.304 nan 8.240 nan 0.000 0.521 52 G N 1.937 110.707 108.800 -0.050 0.000 2.572 52 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 52 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 52 G C 1.888 176.773 174.900 -0.025 0.000 1.246 52 G CA 0.726 45.804 45.100 -0.036 0.000 0.835 52 G HN 0.625 nan 8.290 nan 0.000 0.551 53 S N -0.485 115.200 115.700 -0.025 0.000 2.436 53 S HA 0.310 4.780 4.470 0.000 0.000 0.228 53 S C 1.976 176.567 174.600 -0.015 0.000 1.014 53 S CA 1.329 59.519 58.200 -0.017 0.000 0.950 53 S CB -0.114 63.078 63.200 -0.015 0.000 0.784 53 S HN 1.783 nan 8.310 nan 0.000 0.504 54 G N 0.817 109.604 108.800 -0.022 0.000 2.176 54 G HA2 -0.047 3.913 3.960 0.000 0.000 0.232 54 G HA3 -0.047 3.913 3.960 0.000 0.000 0.232 54 G C 0.255 175.141 174.900 -0.022 0.000 0.986 54 G CA -0.013 45.077 45.100 -0.017 0.000 0.643 54 G HN 1.307 nan 8.290 nan 0.000 0.522 55 A N 0.490 123.293 122.820 -0.028 0.000 2.498 55 A HA 0.657 4.977 4.320 0.000 0.000 0.239 55 A C 0.882 178.423 177.584 -0.072 0.000 1.068 55 A CA 1.572 53.589 52.037 -0.033 0.000 0.766 55 A CB 0.199 19.185 19.000 -0.023 0.000 1.003 55 A HN 1.883 nan 8.150 nan 0.000 0.497 56 T N -0.843 113.660 114.554 -0.085 0.000 2.906 56 T HA 0.708 5.058 4.350 0.000 0.000 0.295 56 T C -0.325 174.295 174.700 -0.132 0.000 1.075 56 T CA -0.684 61.299 62.100 -0.194 0.000 1.005 56 T CB 1.264 69.972 68.868 -0.266 0.000 1.136 56 T HN 0.618 nan 8.240 nan 0.000 0.498 60 Y N 2.893 123.104 120.300 -0.148 0.000 2.323 60 Y HA 0.458 5.008 4.550 0.000 0.000 0.322 60 Y C 0.369 176.217 175.900 -0.086 0.000 1.133 60 Y CA -0.486 57.502 58.100 -0.188 0.000 1.093 60 Y CB 0.836 38.943 38.460 -0.588 0.000 1.203 60 Y HN 0.822 nan 8.280 nan 0.000 0.427 61 R N 2.782 123.054 120.500 -0.380 0.000 3.627 61 R HA -0.274 4.066 4.340 0.000 0.000 0.281 61 R C 0.931 177.243 176.300 0.020 0.000 1.140 61 R CA 0.792 56.792 56.100 -0.165 0.000 0.761 61 R CB -1.521 28.742 30.300 -0.061 0.000 1.181 61 R HN 0.674 nan 8.270 nan 0.000 0.472 62 A N 0.467 123.288 122.820 0.001 0.000 2.172 62 A HA -0.128 4.192 4.320 0.000 0.000 0.216 62 A C 1.510 179.065 177.584 -0.049 0.000 1.154 62 A CA 1.220 53.268 52.037 0.017 0.000 0.701 62 A CB -0.016 19.048 19.000 0.107 0.000 0.789 62 A HN 0.554 nan 8.150 nan 0.000 0.465 63 E N -0.466 119.712 120.200 -0.036 0.000 2.562 63 E HA 0.085 4.435 4.350 0.000 0.000 0.214 63 E C -0.352 176.225 176.600 -0.039 0.000 0.979 63 E CA -0.277 56.084 56.400 -0.065 0.000 1.002 63 E CB 0.453 30.103 29.700 -0.083 0.000 1.048 63 E HN 0.662 nan 8.360 nan 0.000 0.488 64 E N 1.433 121.641 120.200 0.013 0.000 2.374 64 E HA 0.200 4.550 4.350 0.000 0.000 0.260 64 E C -0.043 176.536 176.600 -0.035 0.000 1.101 64 E CA -0.097 56.273 56.400 -0.049 0.000 0.907 64 E CB 0.925 30.561 29.700 -0.107 0.000 1.014 64 E HN -0.028 nan 8.360 nan 0.000 0.427 65 R N 1.474 121.869 120.500 -0.174 0.000 2.357 65 R HA 0.390 4.730 4.340 0.000 0.000 0.296 65 R C -0.713 175.415 176.300 -0.287 0.000 1.052 65 R CA -0.060 55.957 56.100 -0.138 0.000 0.988 65 R CB 0.539 30.755 30.300 -0.141 0.000 1.025 65 R HN 0.339 nan 8.270 nan 0.000 0.469 66 F N 2.034 121.938 119.950 -0.076 0.000 2.576 66 F HA 0.370 4.898 4.527 0.001 0.000 0.313 66 F C -2.004 173.827 175.800 0.052 0.000 1.078 66 F CA -2.758 55.257 58.000 0.026 0.000 0.921 66 F CB 2.079 41.154 39.000 0.125 0.000 1.232 66 F HN 0.281 nan 8.300 nan 0.000 0.459 67 P HA 0.144 nan 4.420 nan 0.000 0.268 67 P C 0.516 178.020 177.300 0.340 0.000 1.205 67 P CA 0.163 63.385 63.100 0.203 0.000 0.771 67 P CB 0.729 32.523 31.700 0.156 0.000 0.858 68 L N 1.868 123.254 121.223 0.272 0.000 2.109 68 L HA -0.071 4.269 4.340 0.000 0.000 0.207 68 L C 0.740 177.819 176.870 0.347 0.000 1.086 68 L CA 0.783 55.872 54.840 0.416 0.000 0.760 68 L CB -0.524 41.742 42.059 0.347 0.000 0.910 68 L HN 0.531 nan 8.230 nan 0.000 0.437 72 F N 3.154 123.333 119.950 0.382 0.000 2.307 72 F HA 0.326 4.854 4.527 0.001 0.000 0.301 72 F C 1.689 177.710 175.800 0.368 0.000 1.076 72 F CA 1.206 59.514 58.000 0.513 0.000 1.383 72 F CB -0.511 38.734 39.000 0.408 0.000 1.055 72 F HN 0.120 nan 8.300 nan 0.000 0.526 73 K N 1.005 120.979 120.400 -0.710 0.000 2.148 73 K HA -0.007 4.313 4.320 0.000 0.000 0.204 73 K C 2.496 178.997 176.600 -0.165 0.000 1.050 73 K CA 1.029 56.923 56.287 -0.654 0.000 0.942 73 K CB -0.759 31.375 32.500 -0.611 0.000 0.724 73 K HN 0.486 nan 8.250 nan 0.000 0.446 74 G N 0.904 109.683 108.800 -0.035 0.000 2.433 74 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 74 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 74 G C 1.259 176.311 174.900 0.253 0.000 1.186 74 G CA 0.563 45.750 45.100 0.145 0.000 0.779 74 G HN 0.193 nan 8.290 nan 0.000 0.543 75 F N 0.382 120.536 119.950 0.339 0.000 2.333 75 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 75 F C 2.429 178.271 175.800 0.070 0.000 1.083 75 F CA 0.125 58.219 58.000 0.156 0.000 1.395 75 F CB -0.119 38.903 39.000 0.037 0.000 1.056 75 F HN 0.053 nan 8.300 nan 0.000 0.529 76 L N 0.026 121.391 121.223 0.236 0.000 1.994 76 L HA -0.230 4.110 4.340 0.000 0.000 0.208 76 L C 2.721 179.600 176.870 0.016 0.000 1.071 76 L CA 1.580 56.492 54.840 0.121 0.000 0.745 76 L CB -0.654 41.440 42.059 0.058 0.000 0.892 76 L HN 0.185 nan 8.230 nan 0.000 0.431 77 A N -0.318 122.529 122.820 0.044 0.000 1.908 77 A HA -0.213 4.107 4.320 0.000 0.000 0.218 77 A C 2.424 180.033 177.584 0.042 0.000 1.181 77 A CA 1.758 53.845 52.037 0.084 0.000 0.627 77 A CB -0.821 18.283 19.000 0.173 0.000 0.818 77 A HN 0.581 nan 8.150 nan 0.000 0.445 78 A N -0.055 122.661 122.820 -0.173 0.000 1.883 78 A HA 0.075 4.395 4.320 0.000 0.000 0.217 78 A C 2.515 179.830 177.584 -0.449 0.000 1.186 78 A CA 2.352 54.065 52.037 -0.540 0.000 0.624 78 A CB -1.074 17.499 19.000 -0.712 0.000 0.822 78 A HN 1.143 nan 8.150 nan 0.000 0.444 79 A N -0.770 121.709 122.820 -0.568 0.000 1.933 79 A HA 0.043 4.363 4.320 0.000 0.000 0.218 79 A C 2.222 179.413 177.584 -0.655 0.000 1.175 79 A CA 1.733 53.018 52.037 -1.254 0.000 0.628 79 A CB -0.798 17.694 19.000 -0.846 0.000 0.814 79 A HN 0.391 nan 8.150 nan 0.000 0.444 80 V N 0.051 119.787 119.914 -0.298 0.000 2.307 80 V HA -0.233 3.887 4.120 0.000 0.000 0.245 80 V C 2.522 178.565 176.094 -0.086 0.000 1.045 80 V CA 1.828 64.049 62.300 -0.132 0.000 1.024 80 V CB -0.770 31.040 31.823 -0.022 0.000 0.651 80 V HN 0.573 nan 8.190 nan 0.000 0.449 81 L N 0.083 121.280 121.223 -0.045 0.000 2.127 81 L HA -0.198 4.142 4.340 0.000 0.000 0.211 81 L C 2.703 179.528 176.870 -0.075 0.000 1.089 81 L CA 1.462 56.291 54.840 -0.018 0.000 0.757 81 L CB -0.757 41.300 42.059 -0.002 0.000 0.899 81 L HN 0.388 nan 8.230 nan 0.000 0.434 82 A N 0.235 122.954 122.820 -0.167 0.000 1.858 82 A HA -0.259 4.061 4.320 0.000 0.000 0.216 82 A C 2.420 179.956 177.584 -0.080 0.000 1.190 82 A CA 1.836 53.803 52.037 -0.116 0.000 0.617 82 A CB -0.585 18.299 19.000 -0.193 0.000 0.827 82 A HN 0.362 nan 8.150 nan 0.000 0.443 83 R N -0.407 120.018 120.500 -0.125 0.000 2.152 83 R HA -0.100 4.240 4.340 0.000 0.000 0.232 83 R C 2.241 178.524 176.300 -0.029 0.000 1.117 83 R CA 1.472 57.534 56.100 -0.063 0.000 0.981 83 R CB -0.340 29.919 30.300 -0.069 0.000 0.870 83 R HN 0.457 nan 8.270 nan 0.000 0.451 84 S N -0.085 115.598 115.700 -0.028 0.000 2.465 84 S HA -0.124 4.346 4.470 0.000 0.000 0.241 84 S C 0.456 175.053 174.600 -0.004 0.000 1.000 84 S CA 0.835 59.032 58.200 -0.005 0.000 0.964 84 S CB 0.017 63.220 63.200 0.005 0.000 0.763 84 S HN 0.434 nan 8.310 nan 0.000 0.512 88 A N -1.062 121.764 122.820 0.009 0.000 2.256 88 A HA 0.844 5.164 4.320 0.000 0.000 0.318 88 A C 1.189 178.781 177.584 0.014 0.000 1.103 88 A CA 0.517 52.560 52.037 0.010 0.000 0.860 88 A CB 0.396 19.401 19.000 0.007 0.000 1.182 88 A HN 0.950 nan 8.150 nan 0.000 0.501 89 G N -1.076 107.733 108.800 0.016 0.000 2.205 89 G HA2 -0.254 3.706 3.960 0.000 0.000 0.269 89 G HA3 -0.254 3.706 3.960 0.000 0.000 0.269 89 G C 0.857 175.772 174.900 0.024 0.000 0.977 89 G CA 1.118 46.230 45.100 0.019 0.000 0.652 89 G HN 1.621 nan 8.290 nan 0.000 0.539 90 L N -0.336 120.902 121.223 0.025 0.000 2.083 90 L HA 0.185 4.525 4.340 0.000 0.000 0.209 90 L C 2.491 179.385 176.870 0.040 0.000 1.083 90 L CA 2.338 57.195 54.840 0.029 0.000 0.752 90 L CB -0.352 41.721 42.059 0.023 0.000 0.899 90 L HN 0.220 nan 8.230 nan 0.000 0.433 91 L N -0.362 120.892 121.223 0.051 0.000 2.141 91 L HA -0.132 4.208 4.340 0.000 0.000 0.209 91 L C 1.670 178.576 176.870 0.061 0.000 1.094 91 L CA 1.433 56.319 54.840 0.076 0.000 0.763 91 L CB -0.896 41.222 42.059 0.099 0.000 0.908 91 L HN 0.299 nan 8.230 nan 0.000 0.437 92 D N -2.014 118.412 120.400 0.043 0.000 2.339 92 D HA 0.019 4.660 4.640 0.000 0.000 0.217 92 D C 0.438 176.755 176.300 0.028 0.000 1.050 92 D CA 0.202 54.222 54.000 0.033 0.000 0.856 92 D CB -0.012 40.804 40.800 0.026 0.000 0.922 92 D HN 0.118 nan 8.370 nan 0.000 0.518 93 T N 3.598 118.171 114.554 0.031 0.000 2.765 93 T HA 0.121 4.471 4.350 0.000 0.000 0.284 93 T C -2.430 172.291 174.700 0.035 0.000 0.946 93 T CA -0.894 61.224 62.100 0.031 0.000 1.185 93 T CB 0.857 69.744 68.868 0.032 0.000 0.887 93 T HN -0.031 nan 8.240 nan 0.000 0.532 94 P HA 0.227 nan 4.420 nan 0.000 0.271 94 P C -0.551 176.784 177.300 0.059 0.000 1.216 94 P CA -0.384 62.739 63.100 0.038 0.000 0.771 94 P CB 0.439 32.156 31.700 0.028 0.000 0.864 95 I N 3.951 124.575 120.570 0.090 0.000 2.362 95 I HA 0.352 4.522 4.170 0.000 0.000 0.289 95 I C 0.571 176.815 176.117 0.211 0.000 0.994 95 I CA -0.643 60.739 61.300 0.138 0.000 1.158 95 I CB 1.176 39.259 38.000 0.139 0.000 1.315 95 I HN 0.212 nan 8.210 nan 0.000 0.451 96 R N 6.309 126.906 120.500 0.161 0.000 2.474 96 R HA 0.643 4.983 4.340 0.000 0.000 0.295 96 R C -1.048 175.366 176.300 0.189 0.000 0.980 96 R CA -0.533 55.620 56.100 0.087 0.000 0.934 96 R CB 2.008 32.317 30.300 0.016 0.000 1.101 96 R HN 0.636 nan 8.270 nan 0.000 0.469 97 Y N -2.349 117.966 120.300 0.026 0.000 2.638 97 Y HA 0.736 5.286 4.550 0.000 0.000 0.335 97 Y C -0.253 175.659 175.900 0.019 0.000 1.155 97 Y CA -1.331 56.783 58.100 0.022 0.000 1.046 97 Y CB 0.998 39.475 38.460 0.029 0.000 1.303 97 Y HN 0.608 nan 8.280 nan 0.000 0.460 98 G N 0.729 109.618 108.800 0.149 0.000 3.016 98 G HA2 0.352 4.312 3.960 0.000 0.000 0.270 98 G HA3 0.352 4.312 3.960 0.000 0.000 0.270 98 G C -0.209 174.765 174.900 0.123 0.000 1.352 98 G CA -1.120 44.018 45.100 0.064 0.000 1.060 98 G HN 0.508 nan 8.290 nan 0.000 0.538 99 K N 0.437 120.875 120.400 0.063 0.000 2.209 99 K HA -0.113 4.207 4.320 0.000 0.000 0.204 99 K C 2.180 178.815 176.600 0.058 0.000 1.048 99 K CA 1.250 57.574 56.287 0.061 0.000 0.940 99 K CB -0.197 32.318 32.500 0.026 0.000 0.729 99 K HN 0.611 nan 8.250 nan 0.000 0.451 100 N N 0.967 119.696 118.700 0.049 0.000 2.364 100 N HA -0.124 4.616 4.740 0.000 0.000 0.183 100 N C 1.315 176.843 175.510 0.031 0.000 1.022 100 N CA 1.339 54.406 53.050 0.028 0.000 0.883 100 N CB -0.316 38.179 38.487 0.013 0.000 0.965 100 N HN 0.053 nan 8.380 nan 0.000 0.438 101 A N 0.301 123.165 122.820 0.072 0.000 2.218 101 A HA 0.282 4.602 4.320 0.000 0.000 0.209 101 A C 0.968 178.575 177.584 0.038 0.000 1.168 101 A CA -0.371 51.695 52.037 0.048 0.000 0.804 101 A CB -0.172 18.870 19.000 0.070 0.000 0.834 101 A HN 0.237 nan 8.150 nan 0.000 0.482 102 L N 0.841 122.103 121.223 0.064 0.000 2.426 102 L HA 0.329 4.669 4.340 0.000 0.000 0.271 102 L C -0.619 176.274 176.870 0.039 0.000 1.169 102 L CA -0.165 54.709 54.840 0.055 0.000 0.836 102 L CB 1.264 43.359 42.059 0.060 0.000 1.112 102 L HN 0.046 nan 8.230 nan 0.000 0.465 103 V N 2.572 122.515 119.914 0.047 0.000 2.925 103 V HA 0.373 4.493 4.120 0.000 0.000 0.311 103 V C -2.304 173.822 176.094 0.054 0.000 1.104 103 V CA -1.792 60.545 62.300 0.063 0.000 0.954 103 V CB 2.090 33.975 31.823 0.103 0.000 1.022 103 V HN 0.612 nan 8.190 nan 0.000 0.427 104 P HA 0.039 nan 4.420 nan 0.000 0.267 104 P C -0.674 176.673 177.300 0.078 0.000 1.201 104 P CA 0.407 63.468 63.100 -0.066 0.000 0.775 104 P CB 0.043 31.695 31.700 -0.078 0.000 0.854 105 W N 0.063 121.391 121.300 0.046 0.000 4.926 105 W HA -0.149 4.511 4.660 -0.000 0.000 0.401 105 W C -0.514 176.034 176.519 0.048 0.000 1.555 105 W CA 0.144 57.519 57.345 0.049 0.000 0.877 105 W CB -2.598 26.895 29.460 0.055 0.000 2.743 105 W HN 0.154 nan 8.180 nan 0.000 1.328 106 S N -0.248 115.559 115.700 0.178 0.000 2.062 106 S HA 0.185 4.655 4.470 0.000 0.000 0.163 106 S C -1.086 173.565 174.600 0.085 0.000 1.612 106 S CA -0.790 57.485 58.200 0.126 0.000 1.251 106 S CB 0.826 64.073 63.200 0.079 0.000 1.174 106 S HN -0.014 nan 8.310 nan 0.000 0.428 107 P HA -0.037 nan 4.420 nan 0.000 0.217 107 P C 1.180 178.462 177.300 -0.030 0.000 1.150 107 P CA 0.796 63.920 63.100 0.041 0.000 0.832 107 P CB 0.064 31.811 31.700 0.078 0.000 0.787 108 I N -0.046 120.503 120.570 -0.035 0.000 2.296 108 I HA -0.088 4.082 4.170 0.000 0.000 0.242 108 I C 2.350 178.553 176.117 0.143 0.000 1.087 108 I CA 1.706 63.005 61.300 -0.001 0.000 1.393 108 I CB -2.042 35.925 38.000 -0.056 0.000 1.093 108 I HN 0.035 nan 8.210 nan 0.000 0.421 109 S N 0.658 116.431 115.700 0.122 0.000 2.399 109 S HA -0.183 4.287 4.470 0.000 0.000 0.231 109 S C 1.828 176.580 174.600 0.253 0.000 1.022 109 S CA 1.040 59.356 58.200 0.193 0.000 0.983 109 S CB -0.507 62.696 63.200 0.005 0.000 0.803 109 S HN 0.458 nan 8.310 nan 0.000 0.480 110 E N 2.919 123.195 120.200 0.128 0.000 2.077 110 E HA -0.238 4.113 4.350 0.000 0.000 0.193 110 E C 1.949 178.564 176.600 0.025 0.000 0.989 110 E CA 1.702 58.153 56.400 0.086 0.000 0.800 110 E CB -0.197 29.517 29.700 0.024 0.000 0.746 110 E HN 0.855 nan 8.360 nan 0.000 0.452 111 K N -1.216 119.147 120.400 -0.061 0.000 2.296 111 K HA -0.081 4.239 4.320 0.000 0.000 0.200 111 K C 1.394 177.812 176.600 -0.304 0.000 1.048 111 K CA 1.064 57.221 56.287 -0.217 0.000 0.966 111 K CB -0.378 31.918 32.500 -0.340 0.000 0.754 111 K HN 0.099 nan 8.250 nan 0.000 0.466 112 Y N 0.858 121.183 120.300 0.041 0.000 2.493 112 Y HA 0.204 4.754 4.550 -0.000 0.000 0.275 112 Y C 1.540 177.413 175.900 -0.045 0.000 1.183 112 Y CA -0.580 57.535 58.100 0.026 0.000 1.258 112 Y CB 0.326 38.829 38.460 0.071 0.000 1.108 112 Y HN 0.043 nan 8.280 nan 0.000 0.521 113 L N 0.255 121.500 121.223 0.036 0.000 2.127 113 L HA -0.211 4.129 4.340 0.000 0.000 0.211 113 L C 2.395 179.106 176.870 -0.265 0.000 1.089 113 L CA 2.207 56.921 54.840 -0.210 0.000 0.757 113 L CB -0.396 41.644 42.059 -0.031 0.000 0.899 113 L HN 0.329 nan 8.230 nan 0.000 0.434 114 T N -5.772 108.711 114.554 -0.119 0.000 3.055 114 T HA -0.043 4.307 4.350 0.000 0.000 0.265 114 T C 1.509 176.163 174.700 -0.076 0.000 1.111 114 T CA 1.260 63.302 62.100 -0.095 0.000 1.118 114 T CB -0.264 68.570 68.868 -0.057 0.000 0.909 114 T HN 0.322 nan 8.240 nan 0.000 0.501 115 T N 0.381 114.909 114.554 -0.042 0.000 3.046 115 T HA 0.543 4.893 4.350 0.000 0.000 0.242 115 T C 0.927 175.610 174.700 -0.028 0.000 1.018 115 T CA 0.684 62.793 62.100 0.014 0.000 1.131 115 T CB -0.156 68.806 68.868 0.156 0.000 0.904 115 T HN 0.909 nan 8.240 nan 0.000 0.459 116 G N 1.103 109.858 108.800 -0.075 0.000 2.662 116 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 116 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 116 G C -1.112 173.840 174.900 0.087 0.000 1.271 116 G CA -0.832 44.255 45.100 -0.021 0.000 0.816 116 G HN 0.296 nan 8.290 nan 0.000 0.608 117 M N 1.043 120.740 119.600 0.162 0.000 2.378 117 M HA 0.440 4.920 4.480 0.000 0.000 0.289 117 M C 0.706 177.029 176.300 0.040 0.000 1.136 117 M CA -0.514 54.817 55.300 0.053 0.000 0.917 117 M CB 2.612 35.269 32.600 0.096 0.000 1.669 117 M HN 1.140 nan 8.290 nan 0.000 0.461 118 T N -0.815 113.733 114.554 -0.010 0.000 2.860 118 T HA 0.226 4.576 4.350 0.000 0.000 0.299 118 T C 1.126 175.835 174.700 0.015 0.000 1.045 118 T CA -0.769 61.338 62.100 0.011 0.000 1.071 118 T CB 0.837 69.710 68.868 0.009 0.000 0.985 118 T HN 0.429 nan 8.240 nan 0.000 0.537 119 V N 2.142 122.074 119.914 0.030 0.000 2.392 119 V HA -0.158 3.962 4.120 0.000 0.000 0.249 119 V C 3.041 179.152 176.094 0.029 0.000 1.059 119 V CA 2.298 64.614 62.300 0.027 0.000 1.051 119 V CB -1.671 30.176 31.823 0.040 0.000 0.658 119 V HN 1.085 nan 8.190 nan 0.000 0.455 120 A N -0.423 122.443 122.820 0.077 0.000 1.898 120 A HA -0.231 4.089 4.320 0.000 0.000 0.216 120 A C 2.181 179.792 177.584 0.044 0.000 1.181 120 A CA 1.824 53.958 52.037 0.160 0.000 0.620 120 A CB -0.411 18.725 19.000 0.226 0.000 0.819 120 A HN 0.614 nan 8.150 nan 0.000 0.442 121 E N -0.179 120.021 120.200 -0.000 0.000 2.072 121 E HA -0.105 4.245 4.350 0.000 0.000 0.191 121 E C 1.932 178.469 176.600 -0.105 0.000 0.985 121 E CA 1.016 57.382 56.400 -0.058 0.000 0.801 121 E CB -0.264 29.376 29.700 -0.100 0.000 0.750 121 E HN 0.613 nan 8.360 nan 0.000 0.452 122 L N 0.643 121.812 121.223 -0.090 0.000 2.046 122 L HA -0.203 4.137 4.340 0.000 0.000 0.208 122 L C 2.506 179.265 176.870 -0.185 0.000 1.077 122 L CA 0.930 55.708 54.840 -0.103 0.000 0.747 122 L CB -0.319 41.697 42.059 -0.072 0.000 0.896 122 L HN 0.070 nan 8.230 nan 0.000 0.432 123 S N -0.105 115.433 115.700 -0.270 0.000 2.356 123 S HA -0.169 4.301 4.470 0.000 0.000 0.223 123 S C 2.218 176.340 174.600 -0.798 0.000 1.032 123 S CA 1.198 59.095 58.200 -0.506 0.000 1.005 123 S CB -0.355 62.471 63.200 -0.623 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.639 123.935 122.820 -0.872 0.000 1.908 124 A HA 0.053 4.373 4.320 0.000 0.000 0.218 124 A C 2.354 179.763 177.584 -0.291 0.000 1.181 124 A CA 1.805 53.372 52.037 -0.782 0.000 0.627 124 A CB -1.102 17.697 19.000 -0.334 0.000 0.818 124 A HN 0.521 nan 8.150 nan 0.000 0.445 125 A N -0.244 122.484 122.820 -0.153 0.000 1.898 125 A HA 0.186 4.506 4.320 0.000 0.000 0.216 125 A C 2.500 180.081 177.584 -0.005 0.000 1.181 125 A CA 2.025 54.069 52.037 0.011 0.000 0.620 125 A CB -0.983 18.003 19.000 -0.022 0.000 0.819 125 A HN 1.061 nan 8.150 nan 0.000 0.442 126 A N -0.737 122.012 122.820 -0.117 0.000 1.933 126 A HA 0.040 4.360 4.320 0.000 0.000 0.218 126 A C 2.217 179.706 177.584 -0.158 0.000 1.175 126 A CA 1.816 53.777 52.037 -0.126 0.000 0.628 126 A CB -0.712 18.190 19.000 -0.162 0.000 0.814 126 A HN 0.362 nan 8.150 nan 0.000 0.444 127 V N -0.405 119.386 119.914 -0.205 0.000 2.346 127 V HA -0.204 3.916 4.120 0.000 0.000 0.244 127 V C 2.448 178.443 176.094 -0.166 0.000 1.037 127 V CA 2.029 64.219 62.300 -0.183 0.000 1.029 127 V CB -0.667 31.053 31.823 -0.172 0.000 0.663 127 V HN 0.647 nan 8.190 nan 0.000 0.454 128 Q N -1.892 117.820 119.800 -0.145 0.000 2.376 128 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 128 Q C 1.090 176.826 176.000 -0.440 0.000 0.921 128 Q CA 0.949 56.608 55.803 -0.241 0.000 0.911 128 Q CB 0.305 28.933 28.738 -0.184 0.000 1.032 128 Q HN 0.733 nan 8.270 nan 0.000 0.510 129 Y N -1.292 118.962 120.300 -0.077 0.000 2.563 129 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 129 Y C 0.654 176.528 175.900 -0.044 0.000 1.126 129 Y CA -0.304 57.773 58.100 -0.038 0.000 1.231 129 Y CB 1.243 39.705 38.460 0.003 0.000 1.288 129 Y HN -0.162 nan 8.280 nan 0.000 0.537 130 S N 1.422 117.127 115.700 0.009 0.000 3.587 130 S HA -0.230 4.240 4.470 0.000 0.000 0.337 130 S C -0.042 174.584 174.600 0.043 0.000 1.119 130 S CA 0.714 58.893 58.200 -0.035 0.000 0.976 130 S CB -1.188 61.959 63.200 -0.088 0.000 0.922 130 S HN 0.595 nan 8.310 nan 0.000 0.503 131 D N 0.900 121.347 120.400 0.078 0.000 2.412 131 D HA 0.063 4.703 4.640 0.000 0.000 0.257 131 D C 1.310 177.662 176.300 0.087 0.000 1.217 131 D CA 0.015 54.077 54.000 0.103 0.000 0.897 131 D CB 0.319 41.162 40.800 0.071 0.000 1.132 131 D HN 0.370 nan 8.370 nan 0.000 0.493 132 N N 3.253 122.040 118.700 0.145 0.000 2.106 132 N HA -0.127 4.613 4.740 0.000 0.000 0.188 132 N C 1.581 177.168 175.510 0.129 0.000 1.029 132 N CA 1.283 54.432 53.050 0.165 0.000 0.848 132 N CB -0.309 38.308 38.487 0.217 0.000 1.007 132 N HN 0.562 nan 8.380 nan 0.000 0.423 133 A N 1.019 123.885 122.820 0.077 0.000 1.933 133 A HA 0.019 4.339 4.320 0.000 0.000 0.218 133 A C 2.351 179.906 177.584 -0.048 0.000 1.175 133 A CA 1.910 53.951 52.037 0.007 0.000 0.628 133 A CB -0.776 18.197 19.000 -0.045 0.000 0.814 133 A HN 0.321 nan 8.150 nan 0.000 0.444 134 A N -0.055 122.736 122.820 -0.048 0.000 1.902 134 A HA 0.144 4.465 4.320 0.000 0.000 0.217 134 A C 2.523 180.101 177.584 -0.010 0.000 1.181 134 A CA 2.147 54.143 52.037 -0.070 0.000 0.623 134 A CB -1.070 17.894 19.000 -0.059 0.000 0.818 134 A HN 1.063 nan 8.150 nan 0.000 0.443 135 A N 0.275 123.119 122.820 0.039 0.000 1.883 135 A HA -0.230 4.090 4.320 0.000 0.000 0.217 135 A C 1.930 179.642 177.584 0.212 0.000 1.186 135 A CA 2.011 54.110 52.037 0.103 0.000 0.624 135 A CB -0.705 18.377 19.000 0.136 0.000 0.822 135 A HN 0.529 nan 8.150 nan 0.000 0.444 136 N N -0.021 118.829 118.700 0.250 0.000 2.223 136 N HA -0.068 4.672 4.740 0.000 0.000 0.185 136 N C 1.587 177.285 175.510 0.312 0.000 1.016 136 N CA 1.188 54.467 53.050 0.382 0.000 0.863 136 N CB -0.476 38.215 38.487 0.340 0.000 0.983 136 N HN 0.529 nan 8.380 nan 0.000 0.429 137 L N 0.193 121.494 121.223 0.130 0.000 2.056 137 L HA -0.072 4.268 4.340 0.000 0.000 0.207 137 L C 2.082 179.013 176.870 0.102 0.000 1.078 137 L CA 0.734 55.617 54.840 0.073 0.000 0.749 137 L CB -0.363 41.658 42.059 -0.063 0.000 0.901 137 L HN 0.133 nan 8.230 nan 0.000 0.433 138 L N -0.704 120.568 121.223 0.082 0.000 2.056 138 L HA -0.216 4.124 4.340 0.000 0.000 0.207 138 L C 2.527 179.455 176.870 0.097 0.000 1.078 138 L CA 1.035 55.914 54.840 0.065 0.000 0.749 138 L CB -0.469 41.605 42.059 0.026 0.000 0.901 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 L N 0.052 121.360 121.223 0.142 0.000 2.043 139 L HA -0.282 4.058 4.340 0.000 0.000 0.212 139 L C 2.745 179.696 176.870 0.135 0.000 1.075 139 L CA 1.484 56.364 54.840 0.067 0.000 0.752 139 L CB -0.415 41.578 42.059 -0.110 0.000 0.891 139 L HN 0.272 nan 8.230 nan 0.000 0.432 140 K N -0.185 120.402 120.400 0.311 0.000 2.026 140 K HA -0.197 4.123 4.320 0.000 0.000 0.208 140 K C 2.027 178.729 176.600 0.171 0.000 1.048 140 K CA 1.287 57.768 56.287 0.323 0.000 0.929 140 K CB 0.073 32.732 32.500 0.264 0.000 0.713 140 K HN 0.161 nan 8.250 nan 0.000 0.439 141 E N 0.637 120.908 120.200 0.118 0.000 2.209 141 E HA -0.186 4.164 4.350 0.000 0.000 0.196 141 E C 1.925 178.558 176.600 0.055 0.000 0.993 141 E CA 0.910 57.355 56.400 0.074 0.000 0.819 141 E CB 0.005 29.737 29.700 0.052 0.000 0.745 141 E HN 0.423 nan 8.360 nan 0.000 0.477 142 L N -1.084 120.170 121.223 0.053 0.000 2.249 142 L HA 0.078 4.418 4.340 0.000 0.000 0.207 142 L C 1.300 178.194 176.870 0.040 0.000 1.090 142 L CA 0.815 55.671 54.840 0.026 0.000 0.802 142 L CB 0.083 42.145 42.059 0.006 0.000 0.947 142 L HN 0.261 nan 8.230 nan 0.000 0.453 143 G N -0.330 108.510 108.800 0.067 0.000 2.157 143 G HA2 0.095 4.055 3.960 0.000 0.000 0.118 143 G HA3 0.095 4.055 3.960 0.000 0.000 0.118 143 G C 0.494 175.428 174.900 0.056 0.000 1.032 143 G CA -0.144 45.001 45.100 0.075 0.000 0.697 143 G HN 0.704 nan 8.290 nan 0.000 0.495 144 G N -0.682 108.127 108.800 0.014 0.000 2.782 144 G HA2 0.092 4.052 3.960 0.000 0.000 0.228 144 G HA3 0.092 4.052 3.960 0.000 0.000 0.228 144 G C -0.926 173.755 174.900 -0.365 0.000 1.372 144 G CA 0.165 45.115 45.100 -0.250 0.000 0.862 144 G HN 0.568 nan 8.290 nan 0.000 0.547 145 P HA 0.029 nan 4.420 nan 0.000 0.223 145 P C 2.003 179.219 177.300 -0.139 0.000 1.144 145 P CA 2.559 65.431 63.100 -0.379 0.000 0.783 145 P CB -0.078 31.331 31.700 -0.485 0.000 0.771 146 A N -0.149 122.615 122.820 -0.094 0.000 1.897 146 A HA -0.010 4.310 4.320 0.000 0.000 0.215 146 A C 2.470 180.065 177.584 0.018 0.000 1.181 146 A CA 1.819 53.846 52.037 -0.017 0.000 0.620 146 A CB -1.772 17.230 19.000 0.003 0.000 0.821 146 A HN 0.268 nan 8.150 nan 0.000 0.443 147 G N -0.123 108.684 108.800 0.011 0.000 2.418 147 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 147 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 147 G C 1.483 176.429 174.900 0.076 0.000 1.158 147 G CA 1.272 46.395 45.100 0.039 0.000 0.771 147 G HN 0.453 nan 8.290 nan 0.000 0.545 148 L N 1.047 122.317 121.223 0.079 0.000 2.027 148 L HA 0.029 4.369 4.340 0.000 0.000 0.206 148 L C 2.895 179.880 176.870 0.192 0.000 1.074 148 L CA 2.563 57.496 54.840 0.156 0.000 0.745 148 L CB -1.134 41.051 42.059 0.210 0.000 0.898 148 L HN 0.188 nan 8.230 nan 0.000 0.433 149 T N 0.106 114.802 114.554 0.237 0.000 2.759 149 T HA -0.185 4.165 4.350 0.000 0.000 0.269 149 T C 1.898 176.666 174.700 0.113 0.000 1.042 149 T CA 1.324 63.589 62.100 0.275 0.000 1.140 149 T CB -0.552 68.421 68.868 0.176 0.000 0.864 149 T HN 0.530 nan 8.240 nan 0.000 0.455 150 A N 1.331 124.202 122.820 0.084 0.000 1.873 150 A HA -0.006 4.314 4.320 0.000 0.000 0.215 150 A C 1.998 179.604 177.584 0.037 0.000 1.186 150 A CA 1.371 53.437 52.037 0.049 0.000 0.616 150 A CB -1.029 18.005 19.000 0.057 0.000 0.823 150 A HN 0.484 nan 8.150 nan 0.000 0.442 151 F N 0.322 120.234 119.950 -0.062 0.000 2.154 151 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 151 F C 2.182 177.890 175.800 -0.153 0.000 1.087 151 F CA 1.963 59.907 58.000 -0.094 0.000 1.274 151 F CB -0.221 38.724 39.000 -0.092 0.000 1.009 151 F HN 0.100 nan 8.300 nan 0.000 0.485 152 M N 0.204 119.579 119.600 -0.374 0.000 2.086 152 M HA -0.172 4.308 4.480 0.000 0.000 0.261 152 M C 2.285 178.338 176.300 -0.411 0.000 1.067 152 M CA 1.435 56.389 55.300 -0.578 0.000 1.116 152 M CB -1.133 31.089 32.600 -0.631 0.000 1.348 152 M HN 0.115 nan 8.290 nan 0.000 0.407 153 R N 0.318 120.683 120.500 -0.226 0.000 2.112 153 R HA -0.125 4.215 4.340 0.000 0.000 0.242 153 R C 2.258 178.438 176.300 -0.199 0.000 1.137 153 R CA 1.808 57.812 56.100 -0.161 0.000 0.944 153 R CB -1.519 28.730 30.300 -0.086 0.000 0.857 153 R HN 0.409 nan 8.270 nan 0.000 0.435 154 S N 1.620 117.185 115.700 -0.225 0.000 2.378 154 S HA -0.190 4.280 4.470 0.000 0.000 0.229 154 S C 1.968 176.421 174.600 -0.244 0.000 1.052 154 S CA 1.867 59.942 58.200 -0.209 0.000 1.084 154 S CB -0.521 62.553 63.200 -0.210 0.000 0.950 154 S HN 0.616 nan 8.310 nan 0.000 0.440 155 I N -1.301 119.043 120.570 -0.378 0.000 3.444 155 I HA 0.351 4.521 4.170 0.000 0.000 0.287 155 I C 1.240 177.222 176.117 -0.224 0.000 1.302 155 I CA 0.611 61.722 61.300 -0.315 0.000 1.368 155 I CB -0.675 37.070 38.000 -0.426 0.000 1.048 155 I HN 0.376 nan 8.210 nan 0.000 0.487 156 G N 1.412 110.089 108.800 -0.205 0.000 2.138 156 G HA2 -0.240 3.720 3.960 0.000 0.000 0.193 156 G HA3 -0.240 3.720 3.960 0.000 0.000 0.193 156 G C -0.291 174.516 174.900 -0.155 0.000 0.998 156 G CA 0.115 45.124 45.100 -0.151 0.000 0.668 156 G HN 0.542 nan 8.290 nan 0.000 0.516 157 D N 1.271 121.552 120.400 -0.198 0.000 2.380 157 D HA 0.492 5.133 4.640 0.000 0.000 0.230 157 D C 1.710 177.939 176.300 -0.118 0.000 1.154 157 D CA 0.490 54.382 54.000 -0.180 0.000 0.859 157 D CB 0.913 41.550 40.800 -0.271 0.000 1.045 157 D HN 0.250 nan 8.370 nan 0.000 0.495 158 T N -0.313 114.187 114.554 -0.091 0.000 3.060 158 T HA 0.028 4.378 4.350 0.000 0.000 0.249 158 T C 1.320 175.990 174.700 -0.050 0.000 1.079 158 T CA 0.300 62.361 62.100 -0.066 0.000 1.013 158 T CB 0.216 69.044 68.868 -0.067 0.000 0.975 158 T HN 0.197 nan 8.240 nan 0.000 0.518 159 T N 0.907 115.431 114.554 -0.050 0.000 3.039 159 T HA 0.302 4.652 4.350 0.000 0.000 0.250 159 T C 0.114 174.796 174.700 -0.030 0.000 1.052 159 T CA -0.411 61.657 62.100 -0.054 0.000 1.125 159 T CB -0.294 68.527 68.868 -0.077 0.000 0.908 159 T HN 0.500 nan 8.240 nan 0.000 0.473 160 F N 4.992 124.850 119.950 -0.154 0.000 2.543 160 F HA 0.262 4.789 4.527 0.001 0.000 0.375 160 F C 0.554 176.292 175.800 -0.104 0.000 1.075 160 F CA -0.638 57.274 58.000 -0.146 0.000 1.225 160 F CB 0.368 39.234 39.000 -0.222 0.000 1.099 160 F HN -0.004 nan 8.300 nan 0.000 0.561 161 R N 6.420 126.542 120.500 -0.630 0.000 2.515 161 R HA 0.634 4.974 4.340 0.000 0.000 0.291 161 R C -2.398 173.526 176.300 -0.627 0.000 1.046 161 R CA -1.129 54.700 56.100 -0.452 0.000 0.914 161 R CB 1.437 31.604 30.300 -0.222 0.000 1.191 161 R HN 0.660 nan 8.270 nan 0.000 0.435 162 L N 2.680 123.638 121.223 -0.441 0.000 2.322 162 L HA 0.424 4.764 4.340 0.000 0.000 0.281 162 L C -0.276 176.446 176.870 -0.247 0.000 1.014 162 L CA 0.114 54.740 54.840 -0.356 0.000 0.815 162 L CB 1.744 43.641 42.059 -0.269 0.000 1.247 162 L HN 0.814 nan 8.230 nan 0.000 0.421 163 D N 2.961 123.217 120.400 -0.241 0.000 2.482 163 D HA 0.185 4.825 4.640 0.000 0.000 0.251 163 D C 0.354 176.560 176.300 -0.156 0.000 1.073 163 D CA 0.265 54.167 54.000 -0.163 0.000 0.892 163 D CB 1.046 41.778 40.800 -0.113 0.000 1.202 163 D HN 0.451 nan 8.370 nan 0.000 0.496 164 R N -0.607 119.776 120.500 -0.195 0.000 2.950 164 R HA 0.479 4.819 4.340 0.000 0.000 0.253 164 R C -1.051 175.115 176.300 -0.223 0.000 1.168 164 R CA -0.798 55.254 56.100 -0.081 0.000 1.014 164 R CB 1.326 31.643 30.300 0.030 0.000 1.228 164 R HN -0.146 nan 8.270 nan 0.000 0.487 165 W N 0.272 121.529 121.300 -0.072 0.000 2.481 165 W HA 0.350 5.010 4.660 -0.001 0.000 0.369 165 W C 0.104 176.614 176.519 -0.014 0.000 1.235 165 W CA -0.587 56.729 57.345 -0.049 0.000 1.344 165 W CB 0.388 29.850 29.460 0.003 0.000 1.360 165 W HN 0.123 nan 8.180 nan 0.000 0.658 166 E N 1.444 121.827 120.200 0.305 0.000 2.376 166 E HA 0.071 4.421 4.350 0.000 0.000 0.266 166 E C 0.522 177.253 176.600 0.219 0.000 1.009 166 E CA 0.151 56.703 56.400 0.254 0.000 0.902 166 E CB 0.709 30.586 29.700 0.295 0.000 0.972 166 E HN 0.461 nan 8.360 nan 0.000 0.439 167 L N 2.134 123.460 121.223 0.171 0.000 2.640 167 L HA 0.055 4.395 4.340 0.000 0.000 0.230 167 L C 1.471 178.422 176.870 0.135 0.000 1.123 167 L CA 0.012 54.952 54.840 0.166 0.000 0.900 167 L CB 0.036 42.193 42.059 0.162 0.000 1.146 167 L HN 0.301 nan 8.230 nan 0.000 0.484 168 E N 1.180 121.456 120.200 0.127 0.000 2.209 168 E HA -0.203 4.147 4.350 0.000 0.000 0.196 168 E C 1.972 178.616 176.600 0.072 0.000 0.993 168 E CA 1.134 57.593 56.400 0.099 0.000 0.819 168 E CB -0.306 29.456 29.700 0.103 0.000 0.745 168 E HN 0.505 nan 8.360 nan 0.000 0.477 169 L N -1.341 119.915 121.223 0.055 0.000 2.549 169 L HA 0.008 4.348 4.340 0.000 0.000 0.229 169 L C 0.633 177.523 176.870 0.033 0.000 1.158 169 L CA 1.386 56.223 54.840 -0.005 0.000 0.842 169 L CB -0.544 41.444 42.059 -0.119 0.000 0.952 169 L HN -0.087 nan 8.230 nan 0.000 0.452 170 N N -0.152 118.594 118.700 0.077 0.000 2.314 170 N HA -0.024 4.716 4.740 0.000 0.000 0.200 170 N C 1.711 177.282 175.510 0.102 0.000 1.135 170 N CA 0.537 53.645 53.050 0.096 0.000 0.835 170 N CB 0.049 38.605 38.487 0.114 0.000 0.989 170 N HN 0.576 nan 8.380 nan 0.000 0.478 171 S N 0.742 116.490 115.700 0.080 0.000 2.383 171 S HA -0.133 4.337 4.470 0.000 0.000 0.229 171 S C 1.573 176.227 174.600 0.089 0.000 1.030 171 S CA 0.641 58.896 58.200 0.092 0.000 1.002 171 S CB -0.426 62.810 63.200 0.059 0.000 0.829 171 S HN 0.374 nan 8.310 nan 0.000 0.467 172 A N 0.544 123.380 122.820 0.026 0.000 2.832 172 A HA -0.164 4.156 4.320 0.000 0.000 0.280 172 A C 0.273 177.673 177.584 -0.306 0.000 1.464 172 A CA 0.850 52.870 52.037 -0.029 0.000 0.804 172 A CB -2.654 16.415 19.000 0.115 0.000 1.020 172 A HN 0.683 nan 8.150 nan 0.000 0.563 173 I N 0.700 121.100 120.570 -0.285 0.000 2.581 173 I HA 0.124 4.294 4.170 0.000 0.000 0.285 173 I C -1.732 174.151 176.117 -0.390 0.000 1.129 173 I CA -1.575 59.472 61.300 -0.422 0.000 1.397 173 I CB 0.381 38.273 38.000 -0.180 0.000 1.399 173 I HN 0.102 nan 8.210 nan 0.000 0.537 174 P HA -0.082 nan 4.420 nan 0.000 0.259 174 P C 0.329 177.518 177.300 -0.185 0.000 1.163 174 P CA 0.784 63.709 63.100 -0.291 0.000 0.760 174 P CB 0.457 32.024 31.700 -0.222 0.000 0.762 175 S N -0.571 115.033 115.700 -0.161 0.000 2.765 175 S HA -0.182 4.288 4.470 0.000 0.000 0.266 175 S C 0.363 174.896 174.600 -0.113 0.000 1.302 175 S CA 1.052 59.177 58.200 -0.125 0.000 1.274 175 S CB -1.822 61.320 63.200 -0.097 0.000 1.559 175 S HN 0.700 nan 8.310 nan 0.000 0.658 176 D N 1.294 121.620 120.400 -0.123 0.000 2.317 176 D HA 0.649 5.289 4.640 0.000 0.000 0.252 176 D C 0.805 177.043 176.300 -0.103 0.000 1.174 176 D CA 0.461 54.400 54.000 -0.102 0.000 0.866 176 D CB 1.149 41.890 40.800 -0.099 0.000 1.127 176 D HN 0.268 nan 8.370 nan 0.000 0.467 177 A N 5.119 127.883 122.820 -0.094 0.000 2.167 177 A HA -0.009 4.311 4.320 0.000 0.000 0.214 177 A C 1.213 178.732 177.584 -0.109 0.000 1.151 177 A CA 0.228 52.204 52.037 -0.101 0.000 0.735 177 A CB -0.100 18.845 19.000 -0.093 0.000 0.802 177 A HN 0.565 nan 8.150 nan 0.000 0.467 178 R N 1.298 121.739 120.500 -0.098 0.000 2.538 178 R HA 0.104 4.444 4.340 0.000 0.000 0.282 178 R C -0.539 175.686 176.300 -0.126 0.000 1.009 178 R CA 0.522 56.558 56.100 -0.107 0.000 1.063 178 R CB -0.022 30.230 30.300 -0.080 0.000 0.945 178 R HN 0.384 nan 8.270 nan 0.000 0.414 179 D N 0.409 120.701 120.400 -0.181 0.000 2.800 179 D HA -0.149 4.492 4.640 0.000 0.000 0.232 179 D C -0.172 176.028 176.300 -0.166 0.000 1.137 179 D CA 1.708 55.581 54.000 -0.212 0.000 0.718 179 D CB -1.065 39.642 40.800 -0.155 0.000 1.084 179 D HN 0.736 nan 8.370 nan 0.000 0.432 180 T N -3.975 110.458 114.554 -0.202 0.000 2.926 180 T HA 0.764 5.114 4.350 0.000 0.000 0.289 180 T C -0.054 174.524 174.700 -0.203 0.000 1.054 180 T CA -0.407 61.613 62.100 -0.134 0.000 1.015 180 T CB 3.358 72.163 68.868 -0.104 0.000 1.167 180 T HN 0.076 nan 8.240 nan 0.000 0.526 181 S N -0.429 115.198 115.700 -0.121 0.000 2.757 181 S HA 0.763 5.233 4.470 0.000 0.000 0.285 181 S C -1.366 173.160 174.600 -0.122 0.000 1.196 181 S CA -0.314 57.813 58.200 -0.122 0.000 0.856 181 S CB 0.949 64.113 63.200 -0.060 0.000 1.212 181 S HN 1.501 nan 8.310 nan 0.000 0.516 182 S N 0.624 116.241 115.700 -0.140 0.000 2.568 182 S HA 0.651 5.121 4.470 0.000 0.000 0.302 182 S C -2.520 171.939 174.600 -0.236 0.000 1.082 182 S CA -1.286 56.834 58.200 -0.133 0.000 1.009 182 S CB 1.391 64.531 63.200 -0.100 0.000 1.069 182 S HN 0.418 nan 8.310 nan 0.000 0.500 183 P HA -0.081 nan 4.420 nan 0.000 0.218 183 P C 1.537 178.789 177.300 -0.081 0.000 1.148 183 P CA 0.933 63.937 63.100 -0.159 0.000 0.822 183 P CB 0.066 31.729 31.700 -0.061 0.000 0.784 184 R N 0.004 120.352 120.500 -0.253 0.000 2.066 184 R HA -0.066 4.274 4.340 0.000 0.000 0.232 184 R C 2.105 178.201 176.300 -0.339 0.000 1.131 184 R CA 1.670 57.399 56.100 -0.618 0.000 0.955 184 R CB -0.965 28.811 30.300 -0.872 0.000 0.851 184 R HN 0.027 nan 8.270 nan 0.000 0.432 185 A N 0.640 123.320 122.820 -0.234 0.000 1.883 185 A HA -0.127 4.193 4.320 0.000 0.000 0.217 185 A C 2.315 179.828 177.584 -0.117 0.000 1.186 185 A CA 1.814 53.751 52.037 -0.165 0.000 0.624 185 A CB -0.778 18.140 19.000 -0.137 0.000 0.822 185 A HN 0.242 nan 8.150 nan 0.000 0.444 186 V N -0.282 119.596 119.914 -0.061 0.000 2.252 186 V HA -0.281 3.839 4.120 0.000 0.000 0.249 186 V C 2.765 178.914 176.094 0.092 0.000 1.056 186 V CA 2.628 64.972 62.300 0.073 0.000 1.022 186 V CB -1.389 30.547 31.823 0.189 0.000 0.641 186 V HN 0.625 nan 8.190 nan 0.000 0.445 187 T N -0.590 114.021 114.554 0.095 0.000 2.708 187 T HA -0.216 4.134 4.350 0.000 0.000 0.266 187 T C 1.826 176.587 174.700 0.101 0.000 1.037 187 T CA 1.802 63.989 62.100 0.145 0.000 1.146 187 T CB -0.273 68.789 68.868 0.324 0.000 0.865 187 T HN 0.601 nan 8.240 nan 0.000 0.435 188 E N 0.749 120.976 120.200 0.046 0.000 2.058 188 E HA -0.099 4.251 4.350 0.000 0.000 0.194 188 E C 2.600 179.197 176.600 -0.006 0.000 0.997 188 E CA 1.278 57.686 56.400 0.012 0.000 0.801 188 E CB -0.121 29.546 29.700 -0.056 0.000 0.746 188 E HN 0.292 nan 8.360 nan 0.000 0.450 189 S N 0.721 116.396 115.700 -0.042 0.000 2.368 189 S HA -0.116 4.354 4.470 0.000 0.000 0.224 189 S C 1.849 176.528 174.600 0.132 0.000 1.029 189 S CA 0.490 58.650 58.200 -0.065 0.000 0.988 189 S CB -0.160 62.844 63.200 -0.327 0.000 0.838 189 S HN 0.123 nan 8.310 nan 0.000 0.462 190 L N 2.248 123.601 121.223 0.217 0.000 2.012 190 L HA -0.113 4.227 4.340 0.000 0.000 0.210 190 L C 2.470 179.433 176.870 0.155 0.000 1.073 190 L CA 1.860 56.830 54.840 0.215 0.000 0.748 190 L CB -0.925 41.159 42.059 0.041 0.000 0.891 190 L HN 0.233 nan 8.230 nan 0.000 0.431 191 Q N 0.156 120.008 119.800 0.087 0.000 2.045 191 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 191 Q C 2.266 178.307 176.000 0.067 0.000 0.991 191 Q CA 2.314 58.150 55.803 0.054 0.000 0.851 191 Q CB -0.168 28.591 28.738 0.035 0.000 0.911 191 Q HN 0.573 nan 8.270 nan 0.000 0.418 192 K N -0.027 120.406 120.400 0.054 0.000 2.074 192 K HA -0.140 4.180 4.320 0.000 0.000 0.209 192 K C 2.328 178.974 176.600 0.077 0.000 1.048 192 K CA 1.542 57.851 56.287 0.037 0.000 0.926 192 K CB -0.183 32.309 32.500 -0.013 0.000 0.713 192 K HN 0.225 nan 8.250 nan 0.000 0.444 193 L N 0.220 121.525 121.223 0.137 0.000 2.109 193 L HA -0.120 4.220 4.340 0.000 0.000 0.207 193 L C 2.585 179.629 176.870 0.290 0.000 1.086 193 L CA 1.456 56.411 54.840 0.192 0.000 0.760 193 L CB -0.560 41.641 42.059 0.237 0.000 0.910 193 L HN 0.384 nan 8.230 nan 0.000 0.437 194 T N -3.822 110.910 114.554 0.296 0.000 3.039 194 T HA 0.146 4.496 4.350 0.000 0.000 0.250 194 T C 1.597 176.420 174.700 0.206 0.000 1.052 194 T CA 0.241 62.516 62.100 0.292 0.000 1.125 194 T CB 0.141 69.144 68.868 0.225 0.000 0.908 194 T HN 0.163 nan 8.240 nan 0.000 0.473 195 L N -0.077 121.229 121.223 0.137 0.000 2.694 195 L HA 0.469 4.809 4.340 0.000 0.000 0.228 195 L C 2.057 178.973 176.870 0.077 0.000 1.048 195 L CA 0.068 54.971 54.840 0.105 0.000 0.887 195 L CB -0.543 41.545 42.059 0.048 0.000 1.265 195 L HN 0.371 nan 8.230 nan 0.000 0.492 196 G N -0.657 108.182 108.800 0.065 0.000 2.481 196 G HA2 -0.010 3.950 3.960 0.000 0.000 0.251 196 G HA3 -0.010 3.950 3.960 0.000 0.000 0.251 196 G C 0.684 175.610 174.900 0.044 0.000 1.492 196 G CA 0.326 45.452 45.100 0.043 0.000 1.060 196 G HN 0.046 nan 8.290 nan 0.000 0.553 197 S N -1.112 114.604 115.700 0.027 0.000 2.554 197 S HA 0.350 4.820 4.470 0.000 0.000 0.226 197 S C 2.042 176.654 174.600 0.020 0.000 0.980 197 S CA 0.764 58.977 58.200 0.022 0.000 0.939 197 S CB -0.308 62.898 63.200 0.011 0.000 0.832 197 S HN 0.791 nan 8.310 nan 0.000 0.486 198 A N 0.994 123.827 122.820 0.022 0.000 1.972 198 A HA 0.250 4.570 4.320 0.000 0.000 0.219 198 A C 0.684 178.297 177.584 0.049 0.000 1.169 198 A CA 0.872 52.919 52.037 0.016 0.000 0.635 198 A CB -0.139 18.860 19.000 -0.002 0.000 0.810 198 A HN 0.543 nan 8.150 nan 0.000 0.446 199 L N -1.199 120.056 121.223 0.053 0.000 2.342 199 L HA 0.628 4.968 4.340 0.000 0.000 0.271 199 L C 0.475 177.366 176.870 0.036 0.000 1.008 199 L CA -0.998 53.871 54.840 0.048 0.000 0.818 199 L CB 1.795 43.880 42.059 0.044 0.000 1.296 199 L HN 0.186 nan 8.230 nan 0.000 0.427 200 A N 1.440 124.274 122.820 0.024 0.000 2.507 200 A HA 0.376 4.696 4.320 0.000 0.000 0.235 200 A C 1.345 178.937 177.584 0.014 0.000 1.070 200 A CA 0.568 52.614 52.037 0.015 0.000 0.768 200 A CB 0.358 19.363 19.000 0.007 0.000 1.011 200 A HN 1.007 nan 8.150 nan 0.000 0.502 201 A N 2.772 125.599 122.820 0.011 0.000 1.915 201 A HA -0.159 4.161 4.320 0.000 0.000 0.220 201 A C -0.044 177.537 177.584 -0.005 0.000 1.198 201 A CA 2.410 54.452 52.037 0.008 0.000 0.647 201 A CB -1.957 17.045 19.000 0.002 0.000 0.825 201 A HN 0.673 nan 8.150 nan 0.000 0.456 202 P HA -0.133 nan 4.420 nan 0.000 0.215 202 P C 1.370 178.638 177.300 -0.054 0.000 1.157 202 P CA 1.490 64.567 63.100 -0.038 0.000 0.863 202 P CB -0.096 31.583 31.700 -0.036 0.000 0.787 203 Q N -0.723 119.055 119.800 -0.037 0.000 2.050 203 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 203 Q C 2.322 178.322 176.000 0.001 0.000 0.980 203 Q CA 1.464 57.242 55.803 -0.043 0.000 0.840 203 Q CB -0.924 27.801 28.738 -0.023 0.000 0.898 203 Q HN 0.126 nan 8.270 nan 0.000 0.424 204 R N 0.105 120.631 120.500 0.043 0.000 2.113 204 R HA -0.278 4.062 4.340 0.000 0.000 0.244 204 R C 2.216 178.582 176.300 0.109 0.000 1.142 204 R CA 1.964 58.136 56.100 0.119 0.000 0.953 204 R CB -0.131 30.231 30.300 0.103 0.000 0.860 204 R HN 0.216 nan 8.270 nan 0.000 0.438 205 Q N 0.115 119.926 119.800 0.019 0.000 2.167 205 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 205 Q C 1.931 177.865 176.000 -0.110 0.000 0.970 205 Q CA 1.954 57.737 55.803 -0.034 0.000 0.855 205 Q CB -0.091 28.610 28.738 -0.062 0.000 0.911 205 Q HN 0.339 nan 8.270 nan 0.000 0.438 206 Q N -0.841 118.850 119.800 -0.182 0.000 2.084 206 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 206 Q C 1.629 177.349 176.000 -0.467 0.000 0.978 206 Q CA 1.695 57.228 55.803 -0.450 0.000 0.844 206 Q CB -0.652 27.747 28.738 -0.565 0.000 0.898 206 Q HN 0.482 nan 8.270 nan 0.000 0.426 207 F N -0.313 119.470 119.950 -0.278 0.000 2.102 207 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 207 F C 1.906 177.758 175.800 0.086 0.000 1.105 207 F CA 1.226 59.236 58.000 0.017 0.000 1.239 207 F CB -0.630 38.425 39.000 0.092 0.000 0.991 207 F HN -0.014 nan 8.300 nan 0.000 0.474 208 V N 0.521 120.441 119.914 0.011 0.000 2.332 208 V HA -0.317 3.803 4.120 0.000 0.000 0.248 208 V C 2.146 178.207 176.094 -0.055 0.000 1.055 208 V CA 2.278 64.565 62.300 -0.021 0.000 1.038 208 V CB -0.723 31.141 31.823 0.068 0.000 0.651 208 V HN 0.254 nan 8.190 nan 0.000 0.450 209 D N -1.241 119.100 120.400 -0.098 0.000 2.117 209 D HA -0.171 4.469 4.640 0.000 0.000 0.197 209 D C 1.949 178.271 176.300 0.037 0.000 0.987 209 D CA 1.042 54.987 54.000 -0.091 0.000 0.829 209 D CB -0.251 40.445 40.800 -0.173 0.000 0.961 209 D HN 0.486 nan 8.370 nan 0.000 0.460 210 W N 1.118 122.393 121.300 -0.042 0.000 2.358 210 W HA 0.018 4.678 4.660 0.000 0.000 0.303 210 W C 2.320 178.771 176.519 -0.113 0.000 1.208 210 W CA 0.268 57.585 57.345 -0.047 0.000 1.274 210 W CB -1.065 28.400 29.460 0.007 0.000 1.138 210 W HN 0.044 nan 8.180 nan 0.000 0.515 211 L N 0.079 121.325 121.223 0.039 0.000 2.093 211 L HA -0.207 4.133 4.340 0.000 0.000 0.208 211 L C 2.413 179.266 176.870 -0.029 0.000 1.085 211 L CA 1.344 56.134 54.840 -0.084 0.000 0.755 211 L CB -0.750 41.177 42.059 -0.221 0.000 0.904 211 L HN -0.106 nan 8.230 nan 0.000 0.435 212 K N -0.153 120.250 120.400 0.004 0.000 2.147 212 K HA -0.103 4.217 4.320 0.000 0.000 0.205 212 K C 1.865 178.460 176.600 -0.008 0.000 1.049 212 K CA 1.212 57.504 56.287 0.008 0.000 0.936 212 K CB -0.308 32.179 32.500 -0.022 0.000 0.722 212 K HN 0.377 nan 8.250 nan 0.000 0.446 213 G N 1.010 109.817 108.800 0.012 0.000 2.920 213 G HA2 -0.129 3.831 3.960 0.000 0.000 0.208 213 G HA3 -0.129 3.831 3.960 0.000 0.000 0.208 213 G C 0.277 175.135 174.900 -0.070 0.000 1.159 213 G CA -0.341 44.761 45.100 0.003 0.000 0.784 213 G HN 0.194 nan 8.290 nan 0.000 0.535 214 N N 0.856 119.499 118.700 -0.095 0.000 2.407 214 N HA 0.049 4.789 4.740 0.000 0.000 0.250 214 N C 1.572 176.952 175.510 -0.216 0.000 1.236 214 N CA 1.087 54.031 53.050 -0.177 0.000 0.879 214 N CB 1.008 39.394 38.487 -0.169 0.000 1.088 214 N HN 0.045 nan 8.380 nan 0.000 0.450 215 T N -2.147 112.216 114.554 -0.318 0.000 3.023 215 T HA 0.029 4.379 4.350 0.000 0.000 0.253 215 T C 1.212 175.782 174.700 -0.216 0.000 1.038 215 T CA 0.614 62.539 62.100 -0.291 0.000 0.962 215 T CB -0.457 68.145 68.868 -0.443 0.000 1.018 215 T HN 0.551 nan 8.240 nan 0.000 0.521 216 T N -2.077 112.350 114.554 -0.212 0.000 3.069 216 T HA 0.368 4.718 4.350 0.000 0.000 0.252 216 T C 1.689 176.301 174.700 -0.146 0.000 1.053 216 T CA 0.359 62.360 62.100 -0.165 0.000 0.964 216 T CB 0.025 68.785 68.868 -0.179 0.000 1.005 216 T HN 0.361 nan 8.240 nan 0.000 0.532 217 G N 1.001 109.704 108.800 -0.161 0.000 3.502 217 G HA2 0.145 4.105 3.960 0.000 0.000 0.267 217 G HA3 0.145 4.105 3.960 0.000 0.000 0.267 217 G C 0.961 175.765 174.900 -0.159 0.000 1.090 217 G CA -0.460 44.550 45.100 -0.150 0.000 0.795 217 G HN 0.316 nan 8.290 nan 0.000 0.535 218 N N 0.981 119.544 118.700 -0.230 0.000 2.364 218 N HA -0.055 4.685 4.740 0.000 0.000 0.183 218 N C 0.825 176.057 175.510 -0.464 0.000 1.022 218 N CA 0.835 53.664 53.050 -0.368 0.000 0.883 218 N CB -0.085 38.111 38.487 -0.486 0.000 0.965 218 N HN 0.551 nan 8.380 nan 0.000 0.438 219 H N -1.200 117.840 119.070 -0.051 0.000 2.542 219 H HA 0.340 4.896 4.556 -0.000 0.000 0.283 219 H C 0.947 176.247 175.328 -0.047 0.000 1.059 219 H CA -0.300 55.722 56.048 -0.042 0.000 1.162 219 H CB 0.732 30.475 29.762 -0.032 0.000 1.539 219 H HN 0.026 nan 8.280 nan 0.000 0.543 220 R N -0.267 120.231 120.500 -0.003 0.000 2.328 220 R HA 0.333 4.673 4.340 0.000 0.000 0.114 220 R C 1.326 177.603 176.300 -0.039 0.000 1.543 220 R CA -0.584 55.499 56.100 -0.028 0.000 1.352 220 R CB -0.097 30.163 30.300 -0.067 0.000 1.142 220 R HN -0.006 nan 8.270 nan 0.000 0.443 221 I N 1.615 122.155 120.570 -0.050 0.000 2.248 221 I HA -0.286 3.884 4.170 0.000 0.000 0.248 221 I C 2.489 178.592 176.117 -0.023 0.000 1.107 221 I CA 1.475 62.758 61.300 -0.028 0.000 1.373 221 I CB -0.269 37.720 38.000 -0.018 0.000 1.055 221 I HN 0.283 nan 8.210 nan 0.000 0.418 222 R N 0.535 121.011 120.500 -0.041 0.000 2.120 222 R HA -0.117 4.223 4.340 0.000 0.000 0.234 222 R C 2.319 178.587 176.300 -0.052 0.000 1.123 222 R CA 1.323 57.399 56.100 -0.040 0.000 0.975 222 R CB -0.376 29.883 30.300 -0.069 0.000 0.866 222 R HN 0.372 nan 8.270 nan 0.000 0.446 223 A N 0.555 123.342 122.820 -0.055 0.000 2.172 223 A HA 0.032 4.352 4.320 0.000 0.000 0.216 223 A C 1.945 179.497 177.584 -0.052 0.000 1.154 223 A CA 1.342 53.350 52.037 -0.047 0.000 0.701 223 A CB -0.139 18.854 19.000 -0.012 0.000 0.789 223 A HN 0.356 nan 8.150 nan 0.000 0.465 224 A N -0.899 121.891 122.820 -0.051 0.000 2.308 224 A HA 0.509 4.829 4.320 0.000 0.000 0.217 224 A C 0.381 177.900 177.584 -0.107 0.000 1.216 224 A CA 0.182 52.181 52.037 -0.063 0.000 0.864 224 A CB 0.047 19.026 19.000 -0.035 0.000 0.902 224 A HN 0.236 nan 8.150 nan 0.000 0.499 225 V N 0.988 120.832 119.914 -0.117 0.000 2.628 225 V HA 0.350 4.470 4.120 0.000 0.000 0.306 225 V C -2.562 173.357 176.094 -0.291 0.000 1.045 225 V CA -2.040 60.142 62.300 -0.196 0.000 0.905 225 V CB 1.516 33.339 31.823 0.001 0.000 0.997 225 V HN 0.149 nan 8.190 nan 0.000 0.436 226 P HA 0.117 nan 4.420 nan 0.000 0.266 226 P C 0.672 177.829 177.300 -0.239 0.000 1.195 226 P CA 0.080 62.871 63.100 -0.515 0.000 0.768 226 P CB 0.674 31.790 31.700 -0.973 0.000 0.838 227 A N 3.180 125.923 122.820 -0.129 0.000 2.024 227 A HA -0.190 4.130 4.320 0.000 0.000 0.220 227 A C 1.444 179.048 177.584 0.033 0.000 1.164 227 A CA 1.935 53.949 52.037 -0.038 0.000 0.643 227 A CB -0.875 18.104 19.000 -0.035 0.000 0.806 227 A HN 0.675 nan 8.150 nan 0.000 0.451 228 D N -2.673 117.769 120.400 0.070 0.000 2.340 228 D HA 0.017 4.657 4.640 0.000 0.000 0.217 228 D C -0.380 176.131 176.300 0.351 0.000 1.081 228 D CA -0.383 53.716 54.000 0.165 0.000 0.842 228 D CB -0.294 40.592 40.800 0.142 0.000 0.934 228 D HN 0.393 nan 8.370 nan 0.000 0.511 229 W N 1.725 123.045 121.300 0.032 0.000 2.351 229 W HA 0.642 5.302 4.660 -0.000 0.000 0.311 229 W C 0.261 176.832 176.519 0.087 0.000 1.168 229 W CA -1.798 55.588 57.345 0.067 0.000 1.200 229 W CB 0.994 30.495 29.460 0.067 0.000 1.221 229 W HN -0.071 nan 8.180 nan 0.000 0.519 230 A N 3.021 126.017 122.820 0.292 0.000 2.440 230 A HA 0.613 4.933 4.320 0.000 0.000 0.251 230 A C -0.736 177.096 177.584 0.414 0.000 1.089 230 A CA -0.236 51.937 52.037 0.228 0.000 0.779 230 A CB 0.317 19.324 19.000 0.011 0.000 1.022 230 A HN 0.439 nan 8.150 nan 0.000 0.492 231 V N 1.713 121.805 119.914 0.297 0.000 2.760 231 V HA 0.709 4.829 4.120 0.000 0.000 0.309 231 V C 0.481 176.707 176.094 0.219 0.000 1.077 231 V CA -0.081 62.392 62.300 0.289 0.000 0.910 231 V CB 2.175 34.099 31.823 0.168 0.000 1.008 231 V HN 1.270 nan 8.190 nan 0.000 0.424 232 G N 2.696 111.642 108.800 0.242 0.000 2.513 232 G HA2 0.782 4.742 3.960 0.000 0.000 0.317 232 G HA3 0.782 4.742 3.960 0.000 0.000 0.317 232 G C -1.521 173.391 174.900 0.020 0.000 1.277 232 G CA -0.310 44.856 45.100 0.110 0.000 0.955 232 G HN 0.771 nan 8.290 nan 0.000 0.484 233 D N 0.060 120.424 120.400 -0.060 0.000 2.583 233 D HA 0.583 5.223 4.640 0.000 0.000 0.248 233 D C -1.355 174.785 176.300 -0.268 0.000 1.209 233 D CA -0.861 53.059 54.000 -0.133 0.000 0.848 233 D CB 2.695 43.416 40.800 -0.133 0.000 1.431 233 D HN 0.306 nan 8.370 nan 0.000 0.436 234 K N 0.355 120.435 120.400 -0.533 0.000 2.482 234 K HA 0.446 4.766 4.320 0.000 0.000 0.251 234 K C -0.825 175.369 176.600 -0.677 0.000 0.936 234 K CA -0.358 55.556 56.287 -0.621 0.000 0.791 234 K CB 1.653 33.740 32.500 -0.689 0.000 1.213 234 K HN 0.604 nan 8.250 nan 0.000 0.428 235 T N -0.239 114.061 114.554 -0.424 0.000 2.912 235 T HA 0.844 5.194 4.350 0.000 0.000 0.280 235 T C 0.249 174.772 174.700 -0.295 0.000 0.989 235 T CA -0.757 61.133 62.100 -0.349 0.000 0.995 235 T CB 1.596 70.309 68.868 -0.258 0.000 1.077 235 T HN 0.576 nan 8.240 nan 0.000 0.531 236 G N -0.134 108.509 108.800 -0.261 0.000 2.701 236 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 236 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 236 G C -1.235 173.547 174.900 -0.196 0.000 1.410 236 G CA -0.831 44.170 45.100 -0.166 0.000 1.014 236 G HN 0.838 nan 8.290 nan 0.000 0.509 237 T N 1.366 115.817 114.554 -0.171 0.000 3.186 237 T HA 0.193 4.543 4.350 0.000 0.000 0.320 237 T C 0.474 175.098 174.700 -0.127 0.000 0.955 237 T CA -0.379 61.572 62.100 -0.249 0.000 1.030 237 T CB 1.038 69.678 68.868 -0.380 0.000 1.013 237 T HN 0.553 nan 8.240 nan 0.000 0.454 238 c N 1.492 120.064 118.600 -0.048 0.000 2.467 238 c HA 0.374 4.944 4.570 0.000 0.000 0.279 238 c C 2.350 176.478 174.090 0.064 0.000 1.347 238 c CA 0.992 57.349 56.329 0.047 0.000 1.748 238 c CB -1.058 41.517 42.510 0.108 0.000 1.977 238 c HN 1.252 nan 8.230 nan 0.000 0.501 239 G N -0.005 108.825 108.800 0.051 0.000 2.176 239 G HA2 -0.181 3.779 3.960 0.000 0.000 0.253 239 G HA3 -0.181 3.779 3.960 0.000 0.000 0.253 239 G C 0.109 175.088 174.900 0.132 0.000 0.979 239 G CA 0.663 45.824 45.100 0.102 0.000 0.641 239 G HN 1.144 nan 8.290 nan 0.000 0.530 240 V N -5.320 114.688 119.914 0.156 0.000 3.159 240 V HA 0.783 4.903 4.120 0.000 0.000 0.308 240 V C 0.736 176.978 176.094 0.246 0.000 1.190 240 V CA -0.934 61.452 62.300 0.144 0.000 1.037 240 V CB 1.279 33.208 31.823 0.176 0.000 1.060 240 V HN 1.116 nan 8.190 nan 0.000 0.437 241 Y N 1.000 121.352 120.300 0.088 0.000 3.491 241 Y HA -0.114 4.436 4.550 -0.001 0.000 0.215 241 Y C 1.713 177.695 175.900 0.135 0.000 1.219 241 Y CA 1.698 59.850 58.100 0.087 0.000 1.485 241 Y CB -1.373 37.134 38.460 0.079 0.000 1.450 241 Y HN 1.968 nan 8.280 nan 0.000 0.603 242 G N 0.133 109.079 108.800 0.242 0.000 2.337 242 G HA2 -0.318 3.642 3.960 0.000 0.000 0.290 242 G HA3 -0.318 3.642 3.960 0.000 0.000 0.290 242 G C 0.112 175.281 174.900 0.449 0.000 1.003 242 G CA 0.772 46.075 45.100 0.339 0.000 0.825 242 G HN 0.532 nan 8.290 nan 0.000 0.509 243 T N 0.395 115.147 114.554 0.330 0.000 2.749 243 T HA 0.761 5.111 4.350 0.000 0.000 0.287 243 T C 0.329 175.103 174.700 0.124 0.000 0.970 243 T CA 0.581 62.844 62.100 0.271 0.000 0.980 243 T CB 1.643 70.665 68.868 0.255 0.000 0.924 243 T HN 1.598 nan 8.240 nan 0.000 0.456 244 A N 4.160 127.020 122.820 0.068 0.000 2.566 244 A HA 0.842 5.162 4.320 0.000 0.000 0.290 244 A C -1.294 176.174 177.584 -0.193 0.000 1.071 244 A CA -1.200 50.767 52.037 -0.117 0.000 0.658 244 A CB 1.454 20.310 19.000 -0.241 0.000 1.285 244 A HN 0.912 nan 8.150 nan 0.000 0.427 245 N N -0.120 118.385 118.700 -0.325 0.000 3.261 245 N HA 0.677 5.417 4.740 0.000 0.000 0.248 245 N C -1.794 173.436 175.510 -0.466 0.000 1.498 245 N CA -0.396 52.318 53.050 -0.559 0.000 0.884 245 N CB 1.389 39.119 38.487 -1.262 0.000 1.428 245 N HN 0.639 nan 8.380 nan 0.000 0.517 246 D N -2.165 117.948 120.400 -0.479 0.000 2.769 246 D HA 0.440 5.080 4.640 0.000 0.000 0.219 246 D C -1.910 174.288 176.300 -0.171 0.000 1.245 246 D CA -0.342 53.453 54.000 -0.342 0.000 0.801 246 D CB 1.168 41.835 40.800 -0.222 0.000 1.598 246 D HN 0.566 nan 8.370 nan 0.000 0.485 247 Y N 0.397 120.652 120.300 -0.074 0.000 2.576 247 Y HA 0.964 5.514 4.550 -0.000 0.000 0.346 247 Y C -1.192 174.688 175.900 -0.033 0.000 1.018 247 Y CA -1.373 56.733 58.100 0.009 0.000 1.050 247 Y CB 1.359 39.889 38.460 0.116 0.000 1.280 247 Y HN 0.512 nan 8.280 nan 0.000 0.474 248 A N 0.992 123.953 122.820 0.235 0.000 2.604 248 A HA 0.719 5.039 4.320 0.000 0.000 0.295 248 A C -2.140 175.461 177.584 0.027 0.000 1.067 248 A CA -0.805 51.290 52.037 0.097 0.000 0.683 248 A CB 1.326 20.345 19.000 0.033 0.000 1.281 248 A HN 0.776 nan 8.150 nan 0.000 0.407 249 V N 1.199 121.077 119.914 -0.059 0.000 2.435 249 V HA 0.625 4.745 4.120 0.000 0.000 0.290 249 V C -0.351 175.523 176.094 -0.367 0.000 1.030 249 V CA -0.508 61.610 62.300 -0.304 0.000 0.881 249 V CB 1.432 32.960 31.823 -0.492 0.000 0.983 249 V HN 0.716 nan 8.190 nan 0.000 0.445 250 V N 3.371 123.025 119.914 -0.433 0.000 2.604 250 V HA 0.460 4.580 4.120 0.000 0.000 0.305 250 V C -0.912 174.960 176.094 -0.371 0.000 1.043 250 V CA -0.632 61.565 62.300 -0.172 0.000 0.888 250 V CB 2.455 34.304 31.823 0.043 0.000 0.995 250 V HN 0.878 nan 8.190 nan 0.000 0.429 251 W N 5.181 126.418 121.300 -0.105 0.000 2.351 251 W HA 0.365 5.025 4.660 0.000 0.000 0.320 251 W C -2.513 173.654 176.519 -0.588 0.000 0.947 251 W CA -1.679 55.517 57.345 -0.248 0.000 1.565 251 W CB 1.509 30.874 29.460 -0.158 0.000 1.409 251 W HN 0.423 nan 8.180 nan 0.000 0.399 255 G N 1.634 110.382 108.800 -0.087 0.000 2.166 255 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 255 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 255 G C -0.007 174.856 174.900 -0.062 0.000 0.986 255 G CA 1.063 46.133 45.100 -0.049 0.000 0.683 255 G HN 1.385 nan 8.290 nan 0.000 0.527 256 R N -1.816 118.621 120.500 -0.106 0.000 2.766 256 R HA 0.820 5.160 4.340 0.000 0.000 0.270 256 R C 0.093 176.328 176.300 -0.109 0.000 1.035 256 R CA -0.477 55.564 56.100 -0.098 0.000 0.911 256 R CB 0.357 30.595 30.300 -0.104 0.000 1.243 256 R HN 1.099 nan 8.270 nan 0.000 0.460 257 A N 1.266 124.031 122.820 -0.093 0.000 2.386 257 A HA 0.469 4.789 4.320 0.000 0.000 0.248 257 A C -2.141 175.343 177.584 -0.167 0.000 1.082 257 A CA -1.325 50.658 52.037 -0.091 0.000 0.789 257 A CB -0.398 18.560 19.000 -0.070 0.000 1.025 257 A HN 0.514 nan 8.150 nan 0.000 0.490 258 P HA 0.180 nan 4.420 nan 0.000 0.266 258 P C -0.786 176.323 177.300 -0.319 0.000 1.193 258 P CA 0.564 63.398 63.100 -0.443 0.000 0.770 258 P CB 0.299 31.634 31.700 -0.607 0.000 0.836 259 I N 1.776 122.151 120.570 -0.326 0.000 2.441 259 I HA 0.314 4.484 4.170 0.000 0.000 0.295 259 I C -0.382 175.615 176.117 -0.201 0.000 0.994 259 I CA -0.954 60.229 61.300 -0.195 0.000 1.144 259 I CB 1.906 39.843 38.000 -0.105 0.000 1.314 259 I HN -0.039 nan 8.210 nan 0.000 0.445 260 V N 6.899 126.734 119.914 -0.131 0.000 2.555 260 V HA 0.632 4.752 4.120 0.000 0.000 0.302 260 V C -0.243 175.842 176.094 -0.014 0.000 1.038 260 V CA -0.618 61.635 62.300 -0.079 0.000 0.887 260 V CB 1.732 33.526 31.823 -0.048 0.000 0.991 260 V HN 0.617 nan 8.190 nan 0.000 0.434 261 L N 2.082 123.329 121.223 0.040 0.000 2.568 261 L HA 1.116 5.456 4.340 0.000 0.000 0.257 261 L C -0.867 176.102 176.870 0.166 0.000 1.024 261 L CA -0.842 54.047 54.840 0.081 0.000 0.854 261 L CB 2.312 44.397 42.059 0.044 0.000 1.460 261 L HN 0.709 nan 8.230 nan 0.000 0.409 262 A N 1.367 124.305 122.820 0.197 0.000 2.455 262 A HA 0.836 5.156 4.320 0.000 0.000 0.300 262 A C -1.393 176.322 177.584 0.220 0.000 1.040 262 A CA -0.574 51.641 52.037 0.295 0.000 0.697 262 A CB 2.136 21.372 19.000 0.393 0.000 1.265 262 A HN 0.620 nan 8.150 nan 0.000 0.407 263 V N 2.787 122.797 119.914 0.160 0.000 2.482 263 V HA 0.494 4.614 4.120 0.000 0.000 0.295 263 V C -1.514 174.517 176.094 -0.105 0.000 1.026 263 V CA -0.382 61.932 62.300 0.024 0.000 0.856 263 V CB 0.967 32.765 31.823 -0.042 0.000 1.001 263 V HN 0.784 nan 8.190 nan 0.000 0.424 264 Y N 2.212 122.313 120.300 -0.331 0.000 2.446 264 Y HA 0.749 5.299 4.550 -0.000 0.000 0.345 264 Y C 0.564 176.183 175.900 -0.467 0.000 0.984 264 Y CA -0.709 57.126 58.100 -0.442 0.000 1.058 264 Y CB 2.521 40.559 38.460 -0.704 0.000 1.220 264 Y HN 0.711 nan 8.280 nan 0.000 0.455 265 T N 1.246 115.803 114.554 0.004 0.000 2.907 265 T HA 0.942 5.292 4.350 0.000 0.000 0.292 265 T C -0.773 174.244 174.700 0.528 0.000 1.043 265 T CA -0.998 61.238 62.100 0.227 0.000 1.003 265 T CB 2.398 71.251 68.868 -0.025 0.000 1.084 265 T HN 0.859 nan 8.240 nan 0.000 0.483 266 R N 0.552 121.433 120.500 0.636 0.000 2.766 266 R HA 0.904 5.244 4.340 0.000 0.000 0.270 266 R C -1.712 174.844 176.300 0.428 0.000 1.035 266 R CA -1.411 54.977 56.100 0.480 0.000 0.911 266 R CB 1.262 31.753 30.300 0.320 0.000 1.243 266 R HN 1.035 nan 8.270 nan 0.000 0.460 267 A N 0.182 123.172 122.820 0.285 0.000 2.612 267 A HA 0.589 4.909 4.320 0.000 0.000 0.293 267 A C -2.598 175.105 177.584 0.199 0.000 1.075 267 A CA -1.487 50.643 52.037 0.155 0.000 0.680 267 A CB 1.767 20.755 19.000 -0.021 0.000 1.279 267 A HN 0.552 nan 8.150 nan 0.000 0.411 268 P HA -0.060 nan 4.420 nan 0.000 0.215 268 P C 0.054 177.502 177.300 0.246 0.000 1.157 268 P CA 1.222 64.414 63.100 0.154 0.000 0.863 268 P CB -0.025 31.718 31.700 0.070 0.000 0.787 269 N N -0.631 118.126 118.700 0.096 0.000 2.498 269 N HA 0.123 4.863 4.740 0.000 0.000 0.287 269 N C 0.924 176.210 175.510 -0.373 0.000 1.097 269 N CA -0.525 52.495 53.050 -0.052 0.000 0.973 269 N CB 1.069 39.515 38.487 -0.069 0.000 1.153 269 N HN -0.120 nan 8.380 nan 0.000 0.472 270 K N 1.058 120.990 120.400 -0.780 0.000 2.103 270 K HA -0.180 4.140 4.320 0.000 0.000 0.207 270 K C 0.392 176.666 176.600 -0.544 0.000 1.048 270 K CA 1.547 57.038 56.287 -1.327 0.000 0.930 270 K CB 0.047 32.018 32.500 -0.881 0.000 0.716 270 K HN 0.700 nan 8.250 nan 0.000 0.444 271 D N 0.004 120.227 120.400 -0.295 0.000 2.349 271 D HA -0.046 4.594 4.640 0.000 0.000 0.224 271 D C -0.339 175.900 176.300 -0.103 0.000 1.029 271 D CA 0.052 53.962 54.000 -0.150 0.000 0.879 271 D CB -0.270 40.469 40.800 -0.102 0.000 0.906 271 D HN -0.003 nan 8.370 nan 0.000 0.528 272 D N 1.215 121.545 120.400 -0.117 0.000 2.424 272 D HA 0.130 4.770 4.640 0.000 0.000 0.244 272 D C 0.197 176.489 176.300 -0.013 0.000 1.134 272 D CA 0.147 54.099 54.000 -0.079 0.000 0.881 272 D CB 0.955 41.699 40.800 -0.095 0.000 1.191 272 D HN 0.079 nan 8.370 nan 0.000 0.445 273 K N 1.843 122.235 120.400 -0.013 0.000 2.144 273 K HA 0.150 4.470 4.320 0.000 0.000 0.270 273 K C 0.683 177.382 176.600 0.164 0.000 1.005 273 K CA -0.760 55.551 56.287 0.041 0.000 0.932 273 K CB 0.928 33.407 32.500 -0.035 0.000 1.021 273 K HN 0.533 nan 8.250 nan 0.000 0.462 274 H N -0.544 118.640 119.070 0.191 0.000 2.597 274 H HA 0.274 4.830 4.556 -0.000 0.000 0.370 274 H C -0.793 174.677 175.328 0.236 0.000 1.281 274 H CA -0.495 55.722 56.048 0.282 0.000 1.422 274 H CB 1.429 31.283 29.762 0.153 0.000 1.524 274 H HN 0.390 nan 8.280 nan 0.000 0.607 275 S N -0.004 115.812 115.700 0.193 0.000 2.677 275 S HA 0.151 4.621 4.470 0.000 0.000 0.283 275 S C 0.374 174.998 174.600 0.041 0.000 1.159 275 S CA -0.714 57.508 58.200 0.037 0.000 1.001 275 S CB 1.429 64.696 63.200 0.112 0.000 1.032 275 S HN 0.744 nan 8.310 nan 0.000 0.487 276 E N 3.001 123.229 120.200 0.047 0.000 2.152 276 E HA -0.046 4.304 4.350 0.000 0.000 0.192 276 E C 2.097 178.699 176.600 0.003 0.000 0.983 276 E CA 1.044 57.472 56.400 0.047 0.000 0.818 276 E CB -0.054 29.685 29.700 0.065 0.000 0.758 276 E HN 0.775 nan 8.360 nan 0.000 0.467 277 A N 0.950 123.764 122.820 -0.010 0.000 1.933 277 A HA -0.122 4.198 4.320 0.000 0.000 0.218 277 A C 2.434 180.001 177.584 -0.029 0.000 1.175 277 A CA 0.949 52.978 52.037 -0.013 0.000 0.628 277 A CB -0.454 18.539 19.000 -0.012 0.000 0.814 277 A HN 0.102 nan 8.150 nan 0.000 0.444 278 V N 0.151 120.031 119.914 -0.056 0.000 2.453 278 V HA -0.216 3.904 4.120 0.000 0.000 0.247 278 V C 2.371 178.393 176.094 -0.120 0.000 1.048 278 V CA 1.759 63.993 62.300 -0.110 0.000 1.049 278 V CB -0.548 31.126 31.823 -0.248 0.000 0.672 278 V HN 0.571 nan 8.190 nan 0.000 0.457 279 I N 0.381 120.879 120.570 -0.120 0.000 2.226 279 I HA -0.221 3.949 4.170 0.000 0.000 0.245 279 I C 2.620 178.708 176.117 -0.049 0.000 1.100 279 I CA 1.477 62.719 61.300 -0.098 0.000 1.374 279 I CB -0.519 37.420 38.000 -0.100 0.000 1.057 279 I HN 0.304 nan 8.210 nan 0.000 0.413 280 A N 0.680 123.480 122.820 -0.034 0.000 1.930 280 A HA -0.070 4.250 4.320 0.000 0.000 0.217 280 A C 2.539 180.113 177.584 -0.017 0.000 1.175 280 A CA 1.568 53.593 52.037 -0.020 0.000 0.627 280 A CB -0.674 18.320 19.000 -0.010 0.000 0.815 280 A HN 0.411 nan 8.150 nan 0.000 0.443 281 A N -0.042 122.765 122.820 -0.021 0.000 1.933 281 A HA 0.181 4.501 4.320 0.000 0.000 0.218 281 A C 2.472 180.053 177.584 -0.004 0.000 1.175 281 A CA 1.947 53.970 52.037 -0.024 0.000 0.628 281 A CB -0.939 18.043 19.000 -0.029 0.000 0.814 281 A HN 1.016 nan 8.150 nan 0.000 0.444 282 A N -0.148 122.692 122.820 0.034 0.000 1.933 282 A HA 0.172 4.492 4.320 0.000 0.000 0.218 282 A C 2.471 180.151 177.584 0.159 0.000 1.175 282 A CA 1.994 54.123 52.037 0.154 0.000 0.628 282 A CB -0.906 18.170 19.000 0.127 0.000 0.814 282 A HN 0.999 nan 8.150 nan 0.000 0.444 283 A N -0.190 122.670 122.820 0.067 0.000 1.873 283 A HA -0.147 4.173 4.320 0.000 0.000 0.215 283 A C 2.235 179.843 177.584 0.040 0.000 1.186 283 A CA 1.463 53.532 52.037 0.054 0.000 0.616 283 A CB -0.480 18.532 19.000 0.020 0.000 0.823 283 A HN 0.529 nan 8.150 nan 0.000 0.442 284 R N -0.658 119.845 120.500 0.005 0.000 2.091 284 R HA -0.095 4.245 4.340 0.000 0.000 0.238 284 R C 2.070 178.351 176.300 -0.032 0.000 1.136 284 R CA 1.542 57.628 56.100 -0.024 0.000 0.959 284 R CB -0.532 29.740 30.300 -0.047 0.000 0.856 284 R HN 0.520 nan 8.270 nan 0.000 0.437 285 L N -0.155 121.041 121.223 -0.046 0.000 2.056 285 L HA -0.153 4.187 4.340 0.000 0.000 0.207 285 L C 2.685 179.539 176.870 -0.027 0.000 1.078 285 L CA 1.214 55.964 54.840 -0.149 0.000 0.749 285 L CB -0.544 41.253 42.059 -0.435 0.000 0.901 285 L HN 0.250 nan 8.230 nan 0.000 0.433 286 A N 0.106 123.018 122.820 0.154 0.000 1.877 286 A HA -0.183 4.137 4.320 0.000 0.000 0.216 286 A C 2.248 179.880 177.584 0.080 0.000 1.186 286 A CA 1.464 53.615 52.037 0.190 0.000 0.620 286 A CB -0.736 18.372 19.000 0.179 0.000 0.822 286 A HN 0.339 nan 8.150 nan 0.000 0.443 287 L N -0.793 120.464 121.223 0.057 0.000 2.017 287 L HA -0.238 4.102 4.340 0.000 0.000 0.208 287 L C 2.667 179.558 176.870 0.036 0.000 1.073 287 L CA 1.926 56.798 54.840 0.053 0.000 0.745 287 L CB -0.724 41.366 42.059 0.052 0.000 0.894 287 L HN 0.490 nan 8.230 nan 0.000 0.432 288 E N -0.049 120.153 120.200 0.004 0.000 2.085 288 E HA -0.190 4.160 4.350 0.000 0.000 0.194 288 E C 2.168 178.764 176.600 -0.007 0.000 0.994 288 E CA 1.074 57.466 56.400 -0.013 0.000 0.801 288 E CB -0.364 29.308 29.700 -0.047 0.000 0.743 288 E HN 0.572 nan 8.360 nan 0.000 0.453 289 G N 0.906 109.703 108.800 -0.004 0.000 2.448 289 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 289 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 289 G C 1.410 176.320 174.900 0.018 0.000 1.127 289 G CA 0.367 45.472 45.100 0.009 0.000 0.766 289 G HN 0.129 nan 8.290 nan 0.000 0.552 290 L N 0.175 121.410 121.223 0.021 0.000 2.591 290 L HA 0.257 4.597 4.340 0.000 0.000 0.228 290 L C 1.783 178.666 176.870 0.022 0.000 1.133 290 L CA 0.356 55.205 54.840 0.015 0.000 0.880 290 L CB -0.001 42.064 42.059 0.010 0.000 1.033 290 L HN 0.347 nan 8.230 nan 0.000 0.450 291 G N 1.144 109.959 108.800 0.026 0.000 2.212 291 G HA2 -0.218 3.742 3.960 0.000 0.000 0.255 291 G HA3 -0.218 3.742 3.960 0.000 0.000 0.255 291 G C 0.033 174.967 174.900 0.056 0.000 1.062 291 G CA 0.294 45.412 45.100 0.030 0.000 0.815 291 G HN 0.265 nan 8.290 nan 0.000 0.497 292 V N 0.000 119.962 119.914 0.080 0.000 2.409 292 V HA 0.000 4.120 4.120 0.000 0.000 0.244 292 V CA 0.000 62.390 62.300 0.150 0.000 1.235 292 V CB 0.000 31.991 31.823 0.280 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556