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 3e9j_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 Q N -1.320 118.470 119.800 -0.016 0.000 2.052 2 Q HA 0.363 4.703 4.340 -0.000 0.000 0.250 2 Q C -1.873 173.972 176.000 -0.258 0.000 0.851 2 Q CA 0.086 55.816 55.803 -0.121 0.000 1.029 2 Q CB 1.361 30.011 28.738 -0.147 0.000 1.274 2 Q HN 0.480 nan 8.270 nan 0.000 0.411 3 Y N 0.708 120.937 120.300 -0.118 0.000 2.373 3 Y HA 0.327 4.877 4.550 -0.000 0.000 0.327 3 Y C -0.690 175.204 175.900 -0.010 0.000 1.036 3 Y CA -0.715 57.285 58.100 -0.166 0.000 1.265 3 Y CB 1.266 39.408 38.460 -0.529 0.000 1.108 3 Y HN -0.022 nan 8.280 nan 0.000 0.471 4 E N 2.366 122.612 120.200 0.078 0.000 2.187 4 E HA 0.169 4.519 4.350 -0.000 0.000 0.268 4 E C -1.015 175.341 176.600 -0.406 0.000 0.896 4 E CA -1.086 55.271 56.400 -0.072 0.000 0.766 4 E CB 2.015 31.654 29.700 -0.102 0.000 1.142 4 E HN 0.482 nan 8.360 nan 0.000 0.408 5 D N 0.982 121.149 120.400 -0.388 0.000 2.406 5 D HA -0.075 4.565 4.640 -0.000 0.000 0.234 5 D C 1.179 177.270 176.300 -0.348 0.000 1.196 5 D CA 1.906 55.601 54.000 -0.508 0.000 0.881 5 D CB 0.783 41.500 40.800 -0.138 0.000 1.205 5 D HN 0.724 nan 8.370 nan 0.000 0.453 6 G N 2.506 111.131 108.800 -0.291 0.000 2.270 6 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.268 6 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.268 6 G C 1.095 175.905 174.900 -0.150 0.000 0.982 6 G CA 1.513 46.517 45.100 -0.158 0.000 0.628 6 G HN 0.650 nan 8.290 nan 0.000 0.544 7 K N -0.478 119.795 120.400 -0.210 0.000 2.467 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.231 7 K C 2.324 178.857 176.600 -0.110 0.000 1.065 7 K CA 1.287 57.488 56.287 -0.143 0.000 1.004 7 K CB -0.249 32.166 32.500 -0.140 0.000 1.309 7 K HN 0.248 nan 8.250 nan 0.000 0.462 8 Q N -0.899 118.840 119.800 -0.102 0.000 2.398 8 Q HA 0.137 4.477 4.340 -0.000 0.000 0.204 8 Q C -0.589 175.488 176.000 0.128 0.000 0.932 8 Q CA 0.567 56.389 55.803 0.030 0.000 0.916 8 Q CB 0.303 29.105 28.738 0.106 0.000 1.024 8 Q HN 0.430 nan 8.270 nan 0.000 0.504 9 Y N -3.609 116.708 120.300 0.029 0.000 2.625 9 Y HA 0.673 5.223 4.550 -0.000 0.000 0.338 9 Y C -0.835 175.095 175.900 0.051 0.000 1.123 9 Y CA -1.604 56.515 58.100 0.032 0.000 1.046 9 Y CB 1.073 39.561 38.460 0.047 0.000 1.299 9 Y HN -0.210 nan 8.280 nan 0.000 0.464 10 T N 0.498 115.154 114.554 0.169 0.000 2.809 10 T HA 0.447 4.796 4.350 -0.000 0.000 0.284 10 T C -0.554 174.316 174.700 0.283 0.000 0.992 10 T CA -0.435 61.727 62.100 0.103 0.000 0.957 10 T CB 0.709 69.611 68.868 0.055 0.000 0.942 10 T HN 0.852 nan 8.240 nan 0.000 0.439 11 T N 4.997 119.742 114.554 0.319 0.000 2.940 11 T HA 0.239 4.589 4.350 -0.000 0.000 0.309 11 T C 0.474 175.309 174.700 0.224 0.000 1.056 11 T CA -0.176 62.157 62.100 0.389 0.000 1.137 11 T CB 0.081 69.172 68.868 0.371 0.000 0.976 11 T HN 0.559 nan 8.240 nan 0.000 0.547 12 L N 3.235 124.566 121.223 0.181 0.000 2.360 12 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 12 L C 1.845 178.758 176.870 0.073 0.000 1.121 12 L CA -0.111 54.798 54.840 0.116 0.000 0.845 12 L CB 0.662 42.775 42.059 0.090 0.000 1.143 12 L HN 0.820 nan 8.230 nan 0.000 0.452 13 E N 2.984 123.224 120.200 0.066 0.000 2.072 13 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 13 E C 0.169 176.784 176.600 0.025 0.000 0.982 13 E CA 0.993 57.420 56.400 0.046 0.000 0.803 13 E CB 0.417 30.142 29.700 0.040 0.000 0.755 13 E HN 0.433 nan 8.360 nan 0.000 0.453 14 K N 2.019 122.430 120.400 0.018 0.000 2.432 14 K HA 0.294 4.614 4.320 -0.000 0.000 0.226 14 K C -2.565 174.026 176.600 -0.014 0.000 1.057 14 K CA -1.661 54.626 56.287 0.000 0.000 1.034 14 K CB 1.525 34.023 32.500 -0.003 0.000 1.561 14 K HN 0.042 nan 8.250 nan 0.000 0.492 15 P HA 0.043 nan 4.420 nan 0.000 0.271 15 P C -0.560 176.707 177.300 -0.056 0.000 1.220 15 P CA -0.372 62.697 63.100 -0.053 0.000 0.768 15 P CB 0.746 32.404 31.700 -0.069 0.000 0.848 16 V N 2.229 122.102 119.914 -0.069 0.000 2.370 16 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 16 V C 0.463 176.514 176.094 -0.071 0.000 1.029 16 V CA -0.936 61.322 62.300 -0.070 0.000 0.870 16 V CB 0.890 32.661 31.823 -0.086 0.000 0.984 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 A N 3.214 126.000 122.820 -0.057 0.000 2.294 17 A HA 0.825 5.145 4.320 -0.000 0.000 0.330 17 A C 1.211 178.770 177.584 -0.043 0.000 1.133 17 A CA 0.064 52.071 52.037 -0.049 0.000 0.836 17 A CB 0.881 19.857 19.000 -0.040 0.000 1.190 17 A HN 2.208 nan 8.150 nan 0.000 0.492 18 G N -1.293 107.486 108.800 -0.035 0.000 2.157 18 G HA2 0.181 4.141 3.960 -0.000 0.000 0.248 18 G HA3 0.181 4.141 3.960 -0.000 0.000 0.248 18 G C 0.610 175.492 174.900 -0.030 0.000 0.979 18 G CA 0.521 45.605 45.100 -0.027 0.000 0.650 18 G HN 2.021 nan 8.290 nan 0.000 0.529 19 A N 0.208 123.003 122.820 -0.042 0.000 2.310 19 A HA 0.783 5.103 4.320 -0.000 0.000 0.260 19 A C -0.481 177.088 177.584 -0.025 0.000 1.112 19 A CA -0.171 51.834 52.037 -0.053 0.000 0.804 19 A CB -0.112 18.845 19.000 -0.073 0.000 1.081 19 A HN 0.281 nan 8.150 nan 0.000 0.499 20 P HA 0.139 nan 4.420 nan 0.000 0.280 20 P C 0.334 177.644 177.300 0.018 0.000 1.278 20 P CA -0.283 62.825 63.100 0.014 0.000 0.787 20 P CB 0.341 32.056 31.700 0.026 0.000 1.163 21 Q N -0.982 118.839 119.800 0.036 0.000 2.408 21 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 21 Q C -0.377 175.659 176.000 0.059 0.000 0.919 21 Q CA 0.380 56.207 55.803 0.039 0.000 0.932 21 Q CB 0.712 29.472 28.738 0.037 0.000 1.058 21 Q HN 0.215 nan 8.270 nan 0.000 0.517 22 V N 0.320 120.277 119.914 0.072 0.000 2.812 22 V HA 0.233 4.353 4.120 -0.000 0.000 0.280 22 V C -1.478 174.676 176.094 0.099 0.000 1.324 22 V CA -0.578 61.783 62.300 0.102 0.000 0.933 22 V CB 1.134 33.029 31.823 0.119 0.000 1.091 22 V HN 0.175 nan 8.190 nan 0.000 0.455 23 L N 4.507 125.780 121.223 0.083 0.000 2.469 23 L HA 0.747 5.087 4.340 -0.000 0.000 0.253 23 L C 0.120 177.028 176.870 0.064 0.000 1.143 23 L CA -0.011 54.820 54.840 -0.016 0.000 0.804 23 L CB 1.471 43.377 42.059 -0.256 0.000 1.214 23 L HN 0.939 nan 8.230 nan 0.000 0.476 24 E N 1.811 121.989 120.200 -0.036 0.000 2.777 24 E HA 0.190 4.540 4.350 -0.000 0.000 0.375 24 E C -1.352 175.280 176.600 0.054 0.000 1.093 24 E CA -0.444 56.005 56.400 0.082 0.000 0.755 24 E CB 0.350 30.138 29.700 0.146 0.000 1.595 24 E HN 0.435 nan 8.360 nan 0.000 0.380 25 F N 2.476 122.484 119.950 0.097 0.000 2.587 25 F HA 0.333 4.860 4.527 -0.000 0.000 0.327 25 F C 0.630 176.443 175.800 0.022 0.000 1.232 25 F CA 0.690 58.672 58.000 -0.030 0.000 1.353 25 F CB 0.394 39.364 39.000 -0.051 0.000 1.156 25 F HN 0.358 nan 8.300 nan 0.000 0.599 26 F N -1.783 118.196 119.950 0.049 0.000 2.843 26 F HA 0.465 4.992 4.527 -0.000 0.000 0.323 26 F C -1.360 174.359 175.800 -0.135 0.000 1.142 26 F CA -1.028 56.937 58.000 -0.059 0.000 0.925 26 F CB 0.765 39.688 39.000 -0.129 0.000 1.277 26 F HN 0.364 nan 8.300 nan 0.000 0.446 27 S N 0.919 116.845 115.700 0.376 0.000 2.566 27 S HA 0.669 5.139 4.470 -0.000 0.000 0.298 27 S C -0.925 173.986 174.600 0.518 0.000 1.083 27 S CA -0.634 57.763 58.200 0.329 0.000 0.978 27 S CB 0.975 64.356 63.200 0.302 0.000 1.073 27 S HN 0.551 nan 8.310 nan 0.000 0.491 28 F N 3.921 124.204 119.950 0.555 0.000 2.705 28 F HA 0.389 4.915 4.527 -0.000 0.000 0.355 28 F C 0.196 176.023 175.800 0.046 0.000 1.172 28 F CA 0.150 58.220 58.000 0.116 0.000 1.332 28 F CB -0.490 38.431 39.000 -0.130 0.000 1.621 28 F HN 0.539 nan 8.300 nan 0.000 0.605 29 F N -2.125 118.082 119.950 0.429 0.000 2.460 29 F HA 0.134 4.660 4.527 -0.000 0.000 0.386 29 F C 0.752 176.737 175.800 0.308 0.000 0.812 29 F CA -0.846 57.356 58.000 0.336 0.000 0.961 29 F CB -0.135 39.038 39.000 0.288 0.000 1.034 29 F HN -0.105 nan 8.300 nan 0.000 0.620 30 C N 4.683 124.300 119.300 0.527 0.000 2.520 30 C HA 0.234 4.694 4.460 -0.000 0.000 0.369 30 C C -0.879 174.375 174.990 0.440 0.000 1.244 30 C CA -1.401 57.871 59.018 0.425 0.000 1.677 30 C CB 0.159 28.113 27.740 0.356 0.000 2.324 30 C HN 0.175 nan 8.230 nan 0.000 0.557 31 P HA -0.173 nan 4.420 nan 0.000 0.216 31 P C 0.944 178.422 177.300 0.296 0.000 1.157 31 P CA 1.873 65.138 63.100 0.274 0.000 0.880 31 P CB -0.036 31.751 31.700 0.146 0.000 0.791 32 H N -0.808 118.388 119.070 0.209 0.000 2.387 32 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 32 H C 1.976 177.454 175.328 0.250 0.000 1.099 32 H CA 1.441 57.618 56.048 0.216 0.000 1.315 32 H CB -1.269 28.608 29.762 0.191 0.000 1.380 32 H HN 0.065 nan 8.280 nan 0.000 0.513 33 A N 0.787 123.846 122.820 0.398 0.000 1.842 33 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 33 A C 2.185 179.919 177.584 0.251 0.000 1.206 33 A CA 2.026 54.263 52.037 0.334 0.000 0.630 33 A CB -1.418 17.839 19.000 0.429 0.000 0.839 33 A HN 0.520 nan 8.150 nan 0.000 0.447 34 Y N 0.710 121.077 120.300 0.111 0.000 1.977 34 Y HA -0.371 4.178 4.550 -0.000 0.000 0.264 34 Y C 2.777 178.530 175.900 -0.244 0.000 1.167 34 Y CA 2.771 60.671 58.100 -0.334 0.000 1.102 34 Y CB -0.540 37.823 38.460 -0.161 0.000 0.948 34 Y HN 0.429 nan 8.280 nan 0.000 0.489 35 Q N -0.408 119.517 119.800 0.207 0.000 2.103 35 Q HA -0.320 4.020 4.340 -0.000 0.000 0.213 35 Q C 2.274 178.242 176.000 -0.053 0.000 1.008 35 Q CA 2.399 58.252 55.803 0.083 0.000 0.879 35 Q CB -1.512 27.277 28.738 0.084 0.000 0.946 35 Q HN 0.669 nan 8.270 nan 0.000 0.413 36 F N 1.078 120.969 119.950 -0.099 0.000 2.115 36 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 36 F C 2.286 177.950 175.800 -0.226 0.000 1.092 36 F CA 2.065 59.988 58.000 -0.127 0.000 1.245 36 F CB 0.202 39.175 39.000 -0.045 0.000 0.995 36 F HN 0.114 nan 8.300 nan 0.000 0.481 37 E N -0.898 119.248 120.200 -0.091 0.000 2.364 37 E HA 0.003 4.353 4.350 -0.000 0.000 0.203 37 E C 1.872 178.271 176.600 -0.335 0.000 0.888 37 E CA 0.472 56.769 56.400 -0.173 0.000 0.989 37 E CB -0.038 29.578 29.700 -0.139 0.000 0.985 37 E HN 0.207 nan 8.360 nan 0.000 0.499 38 E N -0.405 119.386 120.200 -0.682 0.000 2.166 38 E HA 0.053 4.402 4.350 -0.000 0.000 0.192 38 E C 1.725 177.965 176.600 -0.600 0.000 0.967 38 E CA 0.740 56.671 56.400 -0.781 0.000 0.840 38 E CB 0.526 29.111 29.700 -1.859 0.000 0.795 38 E HN 0.123 nan 8.360 nan 0.000 0.470 39 V N 0.507 120.129 119.914 -0.486 0.000 3.354 39 V HA -0.047 4.072 4.120 -0.000 0.000 0.258 39 V C 1.502 177.325 176.094 -0.452 0.000 1.159 39 V CA 0.809 62.906 62.300 -0.338 0.000 1.125 39 V CB 0.075 31.835 31.823 -0.105 0.000 0.774 39 V HN 0.076 nan 8.190 nan 0.000 0.464 40 L N -1.804 119.122 121.223 -0.495 0.000 2.920 40 L HA 0.419 4.758 4.340 -0.000 0.000 0.257 40 L C 0.491 177.136 176.870 -0.375 0.000 1.150 40 L CA -0.043 54.534 54.840 -0.438 0.000 0.959 40 L CB -0.315 41.491 42.059 -0.422 0.000 1.321 40 L HN 0.252 nan 8.230 nan 0.000 0.555 41 H N -0.232 118.702 119.070 -0.226 0.000 2.506 41 H HA -0.182 4.373 4.556 -0.000 0.000 0.323 41 H C 1.440 176.653 175.328 -0.192 0.000 1.076 41 H CA 0.741 56.680 56.048 -0.181 0.000 1.108 41 H CB -1.542 28.140 29.762 -0.133 0.000 1.569 41 H HN 0.327 nan 8.280 nan 0.000 0.399 42 I N -0.368 120.093 120.570 -0.182 0.000 2.233 42 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 42 I C 2.116 178.171 176.117 -0.105 0.000 1.093 42 I CA 1.217 62.341 61.300 -0.293 0.000 1.380 42 I CB -0.102 37.484 38.000 -0.689 0.000 1.067 42 I HN 0.235 nan 8.210 nan 0.000 0.413 43 S N 0.824 116.531 115.700 0.011 0.000 2.359 43 S HA -0.233 4.236 4.470 -0.000 0.000 0.223 43 S C 1.553 176.180 174.600 0.045 0.000 1.039 43 S CA 1.788 60.033 58.200 0.074 0.000 1.042 43 S CB -0.504 62.764 63.200 0.113 0.000 0.915 43 S HN 0.426 nan 8.310 nan 0.000 0.439 44 D N 1.831 122.246 120.400 0.026 0.000 2.127 44 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 44 D C 1.861 178.166 176.300 0.008 0.000 1.000 44 D CA 1.089 55.096 54.000 0.013 0.000 0.839 44 D CB -0.828 39.967 40.800 -0.008 0.000 0.955 44 D HN 0.296 nan 8.370 nan 0.000 0.446 45 N N 0.456 119.151 118.700 -0.009 0.000 2.021 45 N HA -0.142 4.598 4.740 -0.000 0.000 0.198 45 N C 2.126 177.643 175.510 0.011 0.000 1.041 45 N CA 1.204 54.246 53.050 -0.013 0.000 0.862 45 N CB -0.638 37.819 38.487 -0.052 0.000 1.048 45 N HN 0.125 nan 8.380 nan 0.000 0.427 46 V N 1.921 121.847 119.914 0.021 0.000 2.343 46 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 46 V C 2.309 178.442 176.094 0.064 0.000 1.051 46 V CA 1.473 63.812 62.300 0.064 0.000 1.036 46 V CB -0.512 31.374 31.823 0.105 0.000 0.654 46 V HN 0.303 nan 8.190 nan 0.000 0.451 47 K N 0.322 120.756 120.400 0.057 0.000 2.089 47 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 47 K C 2.206 178.830 176.600 0.040 0.000 1.048 47 K CA 2.003 58.321 56.287 0.052 0.000 0.926 47 K CB -0.277 32.250 32.500 0.046 0.000 0.714 47 K HN 0.445 nan 8.250 nan 0.000 0.448 48 K N 0.519 120.938 120.400 0.031 0.000 2.217 48 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 48 K C 1.939 178.557 176.600 0.029 0.000 1.051 48 K CA 0.986 57.288 56.287 0.024 0.000 0.952 48 K CB 0.061 32.571 32.500 0.016 0.000 0.736 48 K HN -0.070 nan 8.250 nan 0.000 0.453 49 K N 0.653 121.075 120.400 0.037 0.000 2.167 49 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 49 K C 0.228 176.853 176.600 0.042 0.000 1.052 49 K CA 0.309 56.622 56.287 0.043 0.000 0.956 49 K CB 0.055 32.589 32.500 0.056 0.000 0.735 49 K HN -0.008 nan 8.250 nan 0.000 0.451 50 L N 2.197 123.447 121.223 0.045 0.000 2.506 50 L HA 0.010 4.350 4.340 -0.000 0.000 0.281 50 L C -1.671 175.216 176.870 0.030 0.000 1.228 50 L CA -1.411 53.454 54.840 0.041 0.000 0.850 50 L CB -0.099 41.988 42.059 0.047 0.000 1.110 50 L HN 0.097 nan 8.230 nan 0.000 0.496 51 P HA -0.008 nan 4.420 nan 0.000 0.300 51 P C -0.709 176.602 177.300 0.017 0.000 1.294 51 P CA -0.394 62.716 63.100 0.017 0.000 0.757 51 P CB 0.297 32.003 31.700 0.010 0.000 1.377 52 E N -0.161 120.047 120.200 0.013 0.000 2.292 52 E HA 0.264 4.613 4.350 -0.000 0.000 0.265 52 E C 0.706 177.315 176.600 0.015 0.000 1.093 52 E CA 0.384 56.792 56.400 0.013 0.000 0.922 52 E CB -0.765 28.941 29.700 0.010 0.000 1.001 52 E HN 0.700 nan 8.360 nan 0.000 0.444 53 G N 2.848 111.659 108.800 0.018 0.000 2.305 53 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.287 53 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.287 53 G C 0.224 175.138 174.900 0.023 0.000 1.036 53 G CA 0.000 45.112 45.100 0.020 0.000 0.887 53 G HN 0.427 nan 8.290 nan 0.000 0.505 54 V N 2.201 122.131 119.914 0.027 0.000 2.370 54 V HA 0.141 4.261 4.120 -0.000 0.000 0.257 54 V C 1.061 177.181 176.094 0.042 0.000 1.064 54 V CA -0.774 61.545 62.300 0.032 0.000 0.975 54 V CB 0.746 32.587 31.823 0.031 0.000 1.067 54 V HN 0.413 nan 8.190 nan 0.000 0.485 55 K N 5.421 125.846 120.400 0.042 0.000 2.321 55 K HA -0.053 4.267 4.320 -0.000 0.000 0.266 55 K C 0.058 176.699 176.600 0.067 0.000 1.215 55 K CA 0.290 56.608 56.287 0.051 0.000 1.225 55 K CB -0.016 32.513 32.500 0.049 0.000 0.827 55 K HN 0.497 nan 8.250 nan 0.000 0.478 56 M N 2.613 122.258 119.600 0.075 0.000 2.200 56 M HA 0.063 4.543 4.480 -0.000 0.000 0.355 56 M C -0.395 175.974 176.300 0.113 0.000 1.283 56 M CA 0.733 56.091 55.300 0.098 0.000 1.124 56 M CB 0.512 33.172 32.600 0.100 0.000 1.625 56 M HN 0.521 nan 8.290 nan 0.000 0.463 57 T N 4.909 119.543 114.554 0.134 0.000 2.903 57 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 57 T C -1.104 173.719 174.700 0.205 0.000 1.093 57 T CA -0.817 61.382 62.100 0.165 0.000 1.002 57 T CB 2.738 71.703 68.868 0.161 0.000 1.127 57 T HN 0.700 nan 8.240 nan 0.000 0.488 58 K N 0.807 121.369 120.400 0.270 0.000 2.512 58 K HA 0.675 4.995 4.320 -0.000 0.000 0.263 58 K C -1.908 174.866 176.600 0.290 0.000 0.966 58 K CA -0.622 55.833 56.287 0.281 0.000 0.851 58 K CB 1.747 34.466 32.500 0.365 0.000 1.395 58 K HN 0.539 nan 8.250 nan 0.000 0.440 59 Y N -0.223 119.930 120.300 -0.245 0.000 2.705 59 Y HA 0.415 4.964 4.550 -0.000 0.000 0.332 59 Y C -0.564 174.806 175.900 -0.883 0.000 1.157 59 Y CA -0.789 57.055 58.100 -0.426 0.000 1.091 59 Y CB 1.564 39.749 38.460 -0.458 0.000 1.301 59 Y HN 0.563 nan 8.280 nan 0.000 0.488 60 H N 0.416 119.014 119.070 -0.786 0.000 2.747 60 H HA 0.801 5.356 4.556 -0.000 0.000 0.371 60 H C -1.812 173.262 175.328 -0.424 0.000 1.161 60 H CA -0.818 54.590 56.048 -1.067 0.000 1.167 60 H CB 1.893 31.040 29.762 -1.025 0.000 1.732 60 H HN 0.491 nan 8.280 nan 0.000 0.544 61 V N 2.252 121.490 119.914 -1.126 0.000 3.001 61 V HA 0.271 4.391 4.120 -0.000 0.000 0.314 61 V C 0.353 175.946 176.094 -0.835 0.000 1.099 61 V CA -1.054 60.756 62.300 -0.817 0.000 0.989 61 V CB 1.815 33.224 31.823 -0.689 0.000 1.040 61 V HN 0.713 nan 8.190 nan 0.000 0.434 62 N N 0.678 118.971 118.700 -0.679 0.000 2.278 62 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 62 N C 1.490 176.879 175.510 -0.203 0.000 1.023 62 N CA 1.393 54.237 53.050 -0.344 0.000 0.862 62 N CB -0.378 37.966 38.487 -0.238 0.000 1.003 62 N HN 0.805 nan 8.380 nan 0.000 0.431 63 F N 0.331 120.209 119.950 -0.120 0.000 2.115 63 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 63 F C 0.927 176.640 175.800 -0.146 0.000 1.092 63 F CA 0.287 58.220 58.000 -0.112 0.000 1.245 63 F CB -1.589 37.347 39.000 -0.107 0.000 0.995 63 F HN -0.100 nan 8.300 nan 0.000 0.481 64 M N 0.896 120.632 119.600 0.226 0.000 2.184 64 M HA 0.363 4.843 4.480 -0.000 0.000 0.351 64 M C 1.282 177.246 176.300 -0.560 0.000 1.395 64 M CA 0.806 56.018 55.300 -0.147 0.000 1.117 64 M CB 0.628 33.172 32.600 -0.093 0.000 1.708 64 M HN 0.612 nan 8.290 nan 0.000 0.468 65 G N 1.900 110.340 108.800 -0.599 0.000 2.232 65 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 65 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 65 G C 0.708 175.561 174.900 -0.078 0.000 0.996 65 G CA 0.011 44.813 45.100 -0.497 0.000 0.626 65 G HN 1.213 nan 8.290 nan 0.000 0.509 66 G N 0.982 109.753 108.800 -0.047 0.000 2.879 66 G HA2 -0.508 3.452 3.960 -0.000 0.000 0.353 66 G HA3 -0.508 3.452 3.960 -0.000 0.000 0.353 66 G C 1.137 176.075 174.900 0.063 0.000 1.182 66 G CA 1.662 46.773 45.100 0.018 0.000 0.957 66 G HN 0.778 nan 8.290 nan 0.000 0.587 67 D N 0.345 120.791 120.400 0.077 0.000 2.084 67 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 67 D C 2.553 178.939 176.300 0.143 0.000 0.990 67 D CA 1.314 55.373 54.000 0.099 0.000 0.826 67 D CB -0.121 40.734 40.800 0.092 0.000 0.971 67 D HN 0.278 nan 8.370 nan 0.000 0.453 68 L N 1.074 122.407 121.223 0.184 0.000 2.109 68 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 68 L C 2.469 179.519 176.870 0.299 0.000 1.086 68 L CA 1.182 56.172 54.840 0.251 0.000 0.760 68 L CB -0.757 41.500 42.059 0.329 0.000 0.910 68 L HN 0.026 nan 8.230 nan 0.000 0.437 69 G N 0.493 109.460 108.800 0.280 0.000 2.649 69 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 69 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 69 G C 1.604 176.663 174.900 0.265 0.000 1.189 69 G CA 1.149 46.413 45.100 0.273 0.000 0.777 69 G HN 0.334 nan 8.290 nan 0.000 0.602 70 K N 0.242 120.741 120.400 0.166 0.000 1.968 70 K HA -0.092 4.227 4.320 -0.000 0.000 0.222 70 K C 2.222 178.904 176.600 0.136 0.000 1.043 70 K CA 1.300 57.662 56.287 0.125 0.000 0.991 70 K CB -0.591 31.959 32.500 0.083 0.000 0.744 70 K HN 0.232 nan 8.250 nan 0.000 0.445 71 D N 1.059 121.549 120.400 0.151 0.000 3.000 71 D HA -0.287 4.353 4.640 -0.000 0.000 0.196 71 D C 2.002 178.379 176.300 0.128 0.000 1.110 71 D CA 1.909 56.022 54.000 0.188 0.000 0.873 71 D CB -0.639 40.322 40.800 0.269 0.000 0.948 71 D HN 0.164 nan 8.370 nan 0.000 0.496 72 L N 0.687 122.000 121.223 0.151 0.000 2.013 72 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 72 L C 2.839 179.702 176.870 -0.012 0.000 1.073 72 L CA 1.846 56.709 54.840 0.037 0.000 0.753 72 L CB -0.794 41.303 42.059 0.064 0.000 0.890 72 L HN 0.087 nan 8.230 nan 0.000 0.432 73 T N -1.497 113.148 114.554 0.151 0.000 2.665 73 T HA -0.336 4.013 4.350 -0.000 0.000 0.268 73 T C 1.841 176.599 174.700 0.096 0.000 1.035 73 T CA 1.816 64.069 62.100 0.255 0.000 1.151 73 T CB -0.243 68.773 68.868 0.246 0.000 0.862 73 T HN 0.339 nan 8.240 nan 0.000 0.438 74 Q N 0.232 119.976 119.800 -0.093 0.000 2.245 74 Q HA 0.119 4.459 4.340 -0.000 0.000 0.201 74 Q C 2.419 178.202 176.000 -0.362 0.000 0.955 74 Q CA 0.860 56.444 55.803 -0.364 0.000 0.870 74 Q CB -0.289 27.989 28.738 -0.765 0.000 0.945 74 Q HN 0.544 nan 8.270 nan 0.000 0.461 75 A N 1.043 123.783 122.820 -0.133 0.000 1.859 75 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 75 A C 1.851 179.521 177.584 0.143 0.000 1.198 75 A CA 1.547 53.630 52.037 0.075 0.000 0.629 75 A CB -1.516 17.616 19.000 0.219 0.000 0.830 75 A HN 0.810 nan 8.150 nan 0.000 0.446 76 W N 0.554 121.869 121.300 0.025 0.000 2.378 76 W HA -0.137 4.523 4.660 -0.000 0.000 0.313 76 W C 2.466 178.997 176.519 0.022 0.000 1.197 76 W CA 2.121 59.530 57.345 0.106 0.000 1.304 76 W CB -0.635 28.890 29.460 0.109 0.000 1.148 76 W HN 0.496 nan 8.180 nan 0.000 0.494 77 A N 1.236 124.147 122.820 0.151 0.000 1.879 77 A HA -0.369 3.951 4.320 -0.000 0.000 0.222 77 A C 2.133 179.643 177.584 -0.123 0.000 1.368 77 A CA 3.568 55.592 52.037 -0.022 0.000 0.707 77 A CB -1.487 17.448 19.000 -0.109 0.000 0.846 77 A HN 0.203 nan 8.150 nan 0.000 0.468 78 V N -0.457 119.368 119.914 -0.149 0.000 2.230 78 V HA -0.409 3.711 4.120 -0.000 0.000 0.256 78 V C 2.965 178.990 176.094 -0.115 0.000 1.064 78 V CA 3.080 65.306 62.300 -0.124 0.000 1.050 78 V CB -1.524 30.223 31.823 -0.127 0.000 0.666 78 V HN 0.842 nan 8.190 nan 0.000 0.457 79 A N -1.418 121.331 122.820 -0.118 0.000 2.194 79 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 79 A C 2.110 179.482 177.584 -0.354 0.000 1.162 79 A CA 2.336 54.288 52.037 -0.142 0.000 0.674 79 A CB -0.534 18.396 19.000 -0.117 0.000 0.789 79 A HN 0.631 nan 8.150 nan 0.000 0.470 80 M N -1.383 117.991 119.600 -0.377 0.000 2.216 80 M HA 0.029 4.508 4.480 -0.000 0.000 0.264 80 M C 2.584 178.796 176.300 -0.147 0.000 1.080 80 M CA 1.144 56.274 55.300 -0.283 0.000 1.153 80 M CB -0.306 32.163 32.600 -0.219 0.000 1.356 80 M HN 0.411 nan 8.290 nan 0.000 0.432 81 A N 1.004 123.755 122.820 -0.115 0.000 1.855 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 81 A C 2.097 179.653 177.584 -0.047 0.000 1.191 81 A CA 1.244 53.240 52.037 -0.068 0.000 0.613 81 A CB -0.926 18.040 19.000 -0.057 0.000 0.829 81 A HN 0.365 nan 8.150 nan 0.000 0.442 82 L N -1.984 119.215 121.223 -0.039 0.000 1.937 82 L HA 0.022 4.361 4.340 -0.000 0.000 0.213 82 L C 2.299 179.156 176.870 -0.022 0.000 1.077 82 L CA 1.742 56.575 54.840 -0.012 0.000 0.758 82 L CB -0.605 41.467 42.059 0.022 0.000 0.888 82 L HN 0.608 nan 8.230 nan 0.000 0.433 83 G N -3.014 105.764 108.800 -0.036 0.000 4.338 83 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.195 83 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.195 83 G C 0.791 175.654 174.900 -0.061 0.000 1.164 83 G CA 0.097 45.171 45.100 -0.043 0.000 0.872 83 G HN 0.002 nan 8.290 nan 0.000 0.301 84 V N 2.197 122.089 119.914 -0.036 0.000 2.417 84 V HA -0.481 3.639 4.120 -0.000 0.000 0.235 84 V C 2.503 178.529 176.094 -0.113 0.000 1.222 84 V CA 3.350 65.626 62.300 -0.040 0.000 1.073 84 V CB -1.572 30.285 31.823 0.058 0.000 1.083 84 V HN 0.721 nan 8.190 nan 0.000 0.470 85 E N 1.317 121.388 120.200 -0.215 0.000 2.086 85 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 85 E C 1.568 178.105 176.600 -0.104 0.000 1.027 85 E CA 2.127 58.317 56.400 -0.349 0.000 0.830 85 E CB -0.750 28.690 29.700 -0.434 0.000 0.751 85 E HN 0.862 nan 8.360 nan 0.000 0.456 86 D N 0.493 120.866 120.400 -0.044 0.000 2.133 86 D HA -0.163 4.476 4.640 -0.000 0.000 0.195 86 D C 1.582 177.877 176.300 -0.010 0.000 0.997 86 D CA 1.493 55.496 54.000 0.005 0.000 0.840 86 D CB -0.077 40.721 40.800 -0.002 0.000 0.947 86 D HN 0.146 nan 8.370 nan 0.000 0.452 87 K N 0.100 120.470 120.400 -0.049 0.000 2.305 87 K HA 0.027 4.347 4.320 -0.000 0.000 0.199 87 K C 1.735 178.260 176.600 -0.125 0.000 1.047 87 K CA 0.568 56.813 56.287 -0.070 0.000 0.976 87 K CB 0.588 33.046 32.500 -0.069 0.000 0.765 87 K HN 0.205 nan 8.250 nan 0.000 0.474 88 V N -2.258 117.548 119.914 -0.179 0.000 3.307 88 V HA -0.009 4.110 4.120 -0.000 0.000 0.253 88 V C 1.878 177.934 176.094 -0.064 0.000 1.149 88 V CA 0.549 62.663 62.300 -0.311 0.000 1.112 88 V CB -0.286 31.093 31.823 -0.740 0.000 0.777 88 V HN 0.035 nan 8.190 nan 0.000 0.464 89 T N 2.223 116.848 114.554 0.118 0.000 2.564 89 T HA -0.264 4.086 4.350 -0.000 0.000 0.264 89 T C 1.899 176.841 174.700 0.402 0.000 1.100 89 T CA 2.719 65.043 62.100 0.373 0.000 1.171 89 T CB -0.459 68.601 68.868 0.319 0.000 0.863 89 T HN 0.396 nan 8.240 nan 0.000 0.430 90 V N 2.524 122.589 119.914 0.251 0.000 2.239 90 V HA -0.090 4.029 4.120 -0.000 0.000 0.242 90 V C -0.440 175.781 176.094 0.213 0.000 1.038 90 V CA 1.558 64.006 62.300 0.246 0.000 1.002 90 V CB -1.922 29.966 31.823 0.109 0.000 0.641 90 V HN 0.330 nan 8.190 nan 0.000 0.449 91 P HA -0.232 nan 4.420 nan 0.000 0.219 91 P C 1.977 179.298 177.300 0.035 0.000 1.161 91 P CA 1.850 64.964 63.100 0.023 0.000 0.909 91 P CB -0.167 31.485 31.700 -0.080 0.000 0.793 92 L N -3.068 118.139 121.223 -0.026 0.000 2.012 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 92 L C 2.619 179.523 176.870 0.056 0.000 1.073 92 L CA 1.392 56.153 54.840 -0.131 0.000 0.748 92 L CB -0.916 40.884 42.059 -0.433 0.000 0.891 92 L HN -0.143 nan 8.230 nan 0.000 0.431 93 F N 0.692 120.790 119.950 0.246 0.000 2.025 93 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 93 F C 2.760 178.712 175.800 0.253 0.000 1.132 93 F CA 1.721 59.944 58.000 0.372 0.000 1.191 93 F CB -0.544 38.639 39.000 0.303 0.000 0.963 93 F HN 0.073 nan 8.300 nan 0.000 0.481 94 E N 0.004 120.480 120.200 0.460 0.000 2.097 94 E HA -0.215 4.134 4.350 -0.000 0.000 0.196 94 E C 2.460 179.151 176.600 0.152 0.000 1.000 94 E CA 1.215 57.779 56.400 0.274 0.000 0.804 94 E CB -1.048 28.769 29.700 0.196 0.000 0.740 94 E HN 0.517 nan 8.360 nan 0.000 0.454 95 G N 1.250 110.116 108.800 0.109 0.000 2.545 95 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 95 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 95 G C 1.832 176.742 174.900 0.017 0.000 1.218 95 G CA 1.712 46.833 45.100 0.033 0.000 0.787 95 G HN 0.221 nan 8.290 nan 0.000 0.571 96 V N 0.184 120.095 119.914 -0.005 0.000 2.307 96 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 96 V C 2.770 178.843 176.094 -0.035 0.000 1.045 96 V CA 2.170 64.422 62.300 -0.081 0.000 1.024 96 V CB -0.708 30.970 31.823 -0.241 0.000 0.651 96 V HN 0.384 nan 8.190 nan 0.000 0.449 97 Q N -0.212 119.620 119.800 0.053 0.000 2.042 97 Q HA -0.051 4.289 4.340 -0.000 0.000 0.194 97 Q C 2.390 178.394 176.000 0.007 0.000 0.978 97 Q CA 0.978 56.815 55.803 0.057 0.000 0.828 97 Q CB -0.089 28.733 28.738 0.140 0.000 0.901 97 Q HN 0.474 nan 8.270 nan 0.000 0.461 98 K N 0.338 120.734 120.400 -0.007 0.000 2.005 98 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 98 K C 2.185 178.780 176.600 -0.009 0.000 1.044 98 K CA 1.690 57.943 56.287 -0.057 0.000 0.942 98 K CB -0.029 32.420 32.500 -0.085 0.000 0.727 98 K HN 0.282 nan 8.250 nan 0.000 0.439 99 T N -1.192 113.375 114.554 0.021 0.000 3.055 99 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 99 T C 0.453 175.164 174.700 0.019 0.000 1.111 99 T CA 0.478 62.590 62.100 0.021 0.000 1.118 99 T CB -0.117 68.769 68.868 0.030 0.000 0.909 99 T HN 0.362 nan 8.240 nan 0.000 0.501 100 Q N 0.556 120.368 119.800 0.020 0.000 2.481 100 Q HA -0.189 4.150 4.340 -0.000 0.000 0.272 100 Q C 0.837 176.851 176.000 0.024 0.000 1.157 100 Q CA 1.061 56.878 55.803 0.023 0.000 0.935 100 Q CB -2.538 26.215 28.738 0.025 0.000 1.338 100 Q HN 0.910 nan 8.270 nan 0.000 0.494 101 T N -3.696 110.870 114.554 0.020 0.000 3.001 101 T HA 0.363 4.713 4.350 -0.000 0.000 0.251 101 T C 0.693 175.404 174.700 0.018 0.000 1.040 101 T CA -0.201 61.910 62.100 0.019 0.000 0.985 101 T CB 0.424 69.300 68.868 0.015 0.000 1.011 101 T HN 0.262 nan 8.240 nan 0.000 0.509 102 I N 1.475 122.053 120.570 0.013 0.000 2.396 102 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 102 I C 1.228 177.368 176.117 0.037 0.000 0.999 102 I CA -0.707 60.602 61.300 0.015 0.000 1.310 102 I CB 1.564 39.555 38.000 -0.015 0.000 1.404 102 I HN 0.067 nan 8.210 nan 0.000 0.496 103 R N 2.119 122.650 120.500 0.052 0.000 3.350 103 R HA 0.133 4.473 4.340 -0.000 0.000 0.148 103 R C -0.038 176.313 176.300 0.085 0.000 0.732 103 R CA 0.069 56.212 56.100 0.072 0.000 1.152 103 R CB 0.559 30.895 30.300 0.060 0.000 1.613 103 R HN 0.736 nan 8.270 nan 0.000 0.529 104 S N -0.540 115.203 115.700 0.073 0.000 2.648 104 S HA 0.605 5.075 4.470 -0.000 0.000 0.305 104 S C 0.948 175.601 174.600 0.089 0.000 1.094 104 S CA -0.277 57.969 58.200 0.078 0.000 0.983 104 S CB 2.076 65.309 63.200 0.055 0.000 1.101 104 S HN 0.217 nan 8.310 nan 0.000 0.514 105 A N 1.592 124.473 122.820 0.102 0.000 1.971 105 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 105 A C 2.350 179.986 177.584 0.088 0.000 1.182 105 A CA 2.489 54.601 52.037 0.124 0.000 0.649 105 A CB -1.540 17.504 19.000 0.074 0.000 0.818 105 A HN 0.940 nan 8.150 nan 0.000 0.458 106 S N -0.692 115.033 115.700 0.042 0.000 2.368 106 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 106 S C 1.629 176.257 174.600 0.046 0.000 1.029 106 S CA 1.546 59.764 58.200 0.030 0.000 0.988 106 S CB -0.501 62.704 63.200 0.008 0.000 0.838 106 S HN 0.606 nan 8.310 nan 0.000 0.462 107 D N 1.171 121.599 120.400 0.048 0.000 2.133 107 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 107 D C 1.719 178.048 176.300 0.048 0.000 0.997 107 D CA 1.279 55.303 54.000 0.040 0.000 0.840 107 D CB -0.243 40.580 40.800 0.037 0.000 0.947 107 D HN 0.452 nan 8.370 nan 0.000 0.452 108 I N -0.014 120.608 120.570 0.086 0.000 2.193 108 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 108 I C 2.501 178.720 176.117 0.171 0.000 1.084 108 I CA 0.608 61.988 61.300 0.133 0.000 1.365 108 I CB -0.258 37.865 38.000 0.204 0.000 1.064 108 I HN -0.087 nan 8.210 nan 0.000 0.410 109 R N 1.238 121.834 120.500 0.159 0.000 2.196 109 R HA -0.308 4.031 4.340 -0.000 0.000 0.244 109 R C 1.869 178.143 176.300 -0.043 0.000 1.121 109 R CA 2.750 58.883 56.100 0.057 0.000 0.930 109 R CB -0.621 29.765 30.300 0.143 0.000 0.890 109 R HN 0.365 nan 8.270 nan 0.000 0.435 110 D N -0.392 120.013 120.400 0.008 0.000 2.178 110 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 110 D C 1.888 178.173 176.300 -0.025 0.000 0.980 110 D CA 1.325 55.319 54.000 -0.009 0.000 0.842 110 D CB -0.047 40.752 40.800 -0.001 0.000 0.948 110 D HN 0.226 nan 8.370 nan 0.000 0.472 111 V N 0.241 120.141 119.914 -0.023 0.000 2.809 111 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 111 V C 1.972 177.943 176.094 -0.205 0.000 1.080 111 V CA 0.913 63.154 62.300 -0.098 0.000 1.102 111 V CB -0.630 31.120 31.823 -0.122 0.000 0.705 111 V HN 0.014 nan 8.190 nan 0.000 0.475 112 F N -0.175 119.632 119.950 -0.238 0.000 2.094 112 F HA 0.018 4.545 4.527 0.000 0.000 0.291 112 F C 2.121 177.795 175.800 -0.210 0.000 1.109 112 F CA 1.304 59.135 58.000 -0.283 0.000 1.221 112 F CB -0.573 38.088 39.000 -0.564 0.000 1.014 112 F HN -0.012 nan 8.300 nan 0.000 0.473 113 I N 0.784 121.341 120.570 -0.022 0.000 2.132 113 I HA -0.471 3.698 4.170 -0.000 0.000 0.238 113 I C 2.301 178.404 176.117 -0.023 0.000 1.012 113 I CA 1.824 63.111 61.300 -0.021 0.000 1.288 113 I CB -0.637 37.351 38.000 -0.020 0.000 0.997 113 I HN 0.179 nan 8.210 nan 0.000 0.402 114 N N 0.203 118.880 118.700 -0.039 0.000 2.094 114 N HA -0.141 4.598 4.740 -0.000 0.000 0.191 114 N C 1.468 176.950 175.510 -0.047 0.000 1.023 114 N CA 1.670 54.696 53.050 -0.040 0.000 0.857 114 N CB -0.325 38.134 38.487 -0.046 0.000 1.013 114 N HN 0.461 nan 8.380 nan 0.000 0.426 115 A N 0.045 122.821 122.820 -0.074 0.000 2.291 115 A HA 0.402 4.722 4.320 -0.000 0.000 0.220 115 A C 1.037 178.593 177.584 -0.047 0.000 1.262 115 A CA 0.542 52.533 52.037 -0.077 0.000 0.867 115 A CB -0.474 18.443 19.000 -0.137 0.000 0.888 115 A HN 0.332 nan 8.150 nan 0.000 0.487 116 G N -0.745 108.040 108.800 -0.025 0.000 2.356 116 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.233 116 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.233 116 G C -0.424 174.484 174.900 0.014 0.000 1.105 116 G CA 0.058 45.154 45.100 -0.007 0.000 0.861 116 G HN 0.406 nan 8.290 nan 0.000 0.493 117 I N -0.029 120.556 120.570 0.025 0.000 2.498 117 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 117 I C 0.090 176.235 176.117 0.046 0.000 1.032 117 I CA -1.030 60.305 61.300 0.058 0.000 1.073 117 I CB 1.881 39.954 38.000 0.121 0.000 1.251 117 I HN -0.148 nan 8.210 nan 0.000 0.426 118 K N 4.163 124.599 120.400 0.060 0.000 2.310 118 K HA 0.232 4.551 4.320 -0.000 0.000 0.290 118 K C 1.255 177.905 176.600 0.083 0.000 1.077 118 K CA -0.013 56.306 56.287 0.054 0.000 0.922 118 K CB 1.225 33.751 32.500 0.044 0.000 1.057 118 K HN 0.927 nan 8.250 nan 0.000 0.479 119 G N 3.108 111.949 108.800 0.068 0.000 2.657 119 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.224 119 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.224 119 G C 1.199 176.163 174.900 0.106 0.000 1.086 119 G CA 1.179 46.336 45.100 0.095 0.000 0.730 119 G HN 0.708 nan 8.290 nan 0.000 0.602 120 E N 0.612 120.853 120.200 0.068 0.000 2.079 120 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 120 E C 2.093 178.726 176.600 0.056 0.000 0.961 120 E CA 1.020 57.444 56.400 0.039 0.000 0.823 120 E CB -0.809 28.899 29.700 0.015 0.000 0.789 120 E HN 0.467 nan 8.360 nan 0.000 0.459 121 E N -0.373 119.869 120.200 0.070 0.000 2.171 121 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 121 E C 2.020 178.683 176.600 0.105 0.000 0.997 121 E CA 1.178 57.619 56.400 0.067 0.000 0.810 121 E CB -0.281 29.456 29.700 0.062 0.000 0.738 121 E HN 0.312 nan 8.360 nan 0.000 0.467 122 Y N 1.973 122.268 120.300 -0.009 0.000 2.049 122 Y HA -0.234 4.316 4.550 0.000 0.000 0.277 122 Y C 1.565 177.483 175.900 0.030 0.000 1.143 122 Y CA 2.426 60.511 58.100 -0.026 0.000 1.115 122 Y CB -0.620 37.807 38.460 -0.055 0.000 0.975 122 Y HN 0.020 nan 8.280 nan 0.000 0.487 123 D N 0.051 120.363 120.400 -0.147 0.000 2.263 123 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 123 D C 1.983 178.235 176.300 -0.080 0.000 0.971 123 D CA 1.236 55.092 54.000 -0.240 0.000 0.867 123 D CB -0.273 40.399 40.800 -0.214 0.000 0.929 123 D HN 0.486 nan 8.370 nan 0.000 0.492 124 A N 0.056 122.859 122.820 -0.029 0.000 2.072 124 A HA 0.359 4.679 4.320 -0.000 0.000 0.216 124 A C 1.984 179.568 177.584 -0.001 0.000 1.156 124 A CA 1.137 53.167 52.037 -0.011 0.000 0.701 124 A CB 0.069 19.067 19.000 -0.004 0.000 0.816 124 A HN 0.216 nan 8.150 nan 0.000 0.458 125 A N -2.046 120.777 122.820 0.005 0.000 2.469 125 A HA 0.241 4.561 4.320 -0.000 0.000 0.245 125 A C 1.519 179.099 177.584 -0.007 0.000 1.221 125 A CA 0.192 52.230 52.037 0.001 0.000 0.946 125 A CB -0.523 18.476 19.000 -0.001 0.000 1.049 125 A HN 0.723 nan 8.150 nan 0.000 0.529 126 W N 1.892 123.039 121.300 -0.255 0.000 2.322 126 W HA -0.177 4.482 4.660 -0.001 0.000 0.326 126 W C 1.044 177.469 176.519 -0.157 0.000 1.224 126 W CA 2.045 59.203 57.345 -0.313 0.000 1.257 126 W CB -0.633 28.510 29.460 -0.527 0.000 1.174 126 W HN 0.382 nan 8.180 nan 0.000 0.460 127 N N 1.348 120.238 118.700 0.316 0.000 2.459 127 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 127 N C 1.102 176.707 175.510 0.158 0.000 1.046 127 N CA 1.094 54.296 53.050 0.253 0.000 0.904 127 N CB -0.469 38.157 38.487 0.231 0.000 0.964 127 N HN 0.083 nan 8.380 nan 0.000 0.444 128 S N 0.260 116.017 115.700 0.096 0.000 2.537 128 S HA -0.077 4.393 4.470 -0.000 0.000 0.280 128 S C 1.085 175.836 174.600 0.251 0.000 1.335 128 S CA -0.188 58.071 58.200 0.097 0.000 1.025 128 S CB 0.237 63.460 63.200 0.038 0.000 0.836 128 S HN 0.036 nan 8.310 nan 0.000 0.523 129 F N 1.016 120.949 119.950 -0.027 0.000 2.367 129 F HA 0.119 4.645 4.527 -0.001 0.000 0.298 129 F C 2.141 177.919 175.800 -0.038 0.000 1.094 129 F CA -0.209 57.773 58.000 -0.030 0.000 1.409 129 F CB -0.901 38.088 39.000 -0.019 0.000 1.064 129 F HN 0.436 nan 8.300 nan 0.000 0.528 130 V N -0.958 119.043 119.914 0.145 0.000 3.630 130 V HA -0.020 4.100 4.120 -0.000 0.000 0.273 130 V C 1.450 177.547 176.094 0.006 0.000 1.248 130 V CA 0.588 62.922 62.300 0.056 0.000 1.170 130 V CB -0.017 31.828 31.823 0.036 0.000 0.899 130 V HN 0.074 nan 8.190 nan 0.000 0.457 131 V N -1.262 118.649 119.914 -0.005 0.000 3.548 131 V HA 0.163 4.283 4.120 -0.000 0.000 0.279 131 V C 2.080 178.112 176.094 -0.104 0.000 1.446 131 V CA 0.255 62.511 62.300 -0.074 0.000 1.023 131 V CB 0.576 32.323 31.823 -0.127 0.000 0.820 131 V HN 0.337 nan 8.190 nan 0.000 0.438 132 K N 0.262 120.619 120.400 -0.073 0.000 2.155 132 K HA -0.029 4.290 4.320 -0.000 0.000 0.203 132 K C 2.360 178.902 176.600 -0.097 0.000 1.052 132 K CA 1.499 57.723 56.287 -0.105 0.000 0.948 132 K CB -0.283 32.142 32.500 -0.126 0.000 0.728 132 K HN 0.464 nan 8.250 nan 0.000 0.448 133 S N 1.006 116.660 115.700 -0.076 0.000 2.345 133 S HA -0.115 4.355 4.470 -0.000 0.000 0.220 133 S C 1.992 176.570 174.600 -0.036 0.000 1.031 133 S CA 0.717 58.883 58.200 -0.058 0.000 0.996 133 S CB -0.122 63.057 63.200 -0.036 0.000 0.882 133 S HN 0.074 nan 8.310 nan 0.000 0.445 134 L N 1.732 122.933 121.223 -0.036 0.000 2.081 134 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 134 L C 2.630 179.490 176.870 -0.016 0.000 1.080 134 L CA 1.287 56.108 54.840 -0.032 0.000 0.754 134 L CB -1.261 40.764 42.059 -0.056 0.000 0.893 134 L HN 0.229 nan 8.230 nan 0.000 0.433 135 V N -0.607 119.284 119.914 -0.037 0.000 2.287 135 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 135 V C 2.625 178.722 176.094 0.004 0.000 1.053 135 V CA 1.687 63.972 62.300 -0.025 0.000 1.027 135 V CB -0.922 30.857 31.823 -0.072 0.000 0.646 135 V HN 0.546 nan 8.190 nan 0.000 0.447 136 A N -1.233 121.579 122.820 -0.013 0.000 1.842 136 A HA -0.379 3.941 4.320 -0.000 0.000 0.217 136 A C 2.088 179.696 177.584 0.040 0.000 1.206 136 A CA 2.431 54.467 52.037 -0.003 0.000 0.630 136 A CB -0.954 18.031 19.000 -0.025 0.000 0.839 136 A HN 0.587 nan 8.150 nan 0.000 0.447 137 Q N -0.984 118.850 119.800 0.056 0.000 2.274 137 Q HA -0.357 3.983 4.340 -0.000 0.000 0.217 137 Q C 2.339 178.485 176.000 0.244 0.000 1.008 137 Q CA 2.441 58.317 55.803 0.122 0.000 0.925 137 Q CB -0.264 28.560 28.738 0.142 0.000 0.957 137 Q HN 0.831 nan 8.270 nan 0.000 0.416 138 Q N -0.180 119.802 119.800 0.303 0.000 1.994 138 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 138 Q C 1.966 178.067 176.000 0.168 0.000 0.976 138 Q CA 1.396 57.449 55.803 0.416 0.000 0.828 138 Q CB -0.128 28.809 28.738 0.332 0.000 0.894 138 Q HN 0.427 nan 8.270 nan 0.000 0.432 139 E N 0.975 121.219 120.200 0.073 0.000 2.070 139 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 139 E C 1.995 178.586 176.600 -0.014 0.000 1.004 139 E CA 0.989 57.386 56.400 -0.005 0.000 0.805 139 E CB -0.011 29.674 29.700 -0.026 0.000 0.744 139 E HN 0.076 nan 8.360 nan 0.000 0.451 140 K N 0.425 120.826 120.400 0.001 0.000 2.217 140 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 140 K C 1.855 178.427 176.600 -0.045 0.000 1.051 140 K CA 0.928 57.201 56.287 -0.023 0.000 0.952 140 K CB 0.069 32.560 32.500 -0.015 0.000 0.736 140 K HN 0.116 nan 8.250 nan 0.000 0.453 141 A N 0.563 123.348 122.820 -0.057 0.000 2.016 141 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 141 A C 2.202 179.784 177.584 -0.003 0.000 1.162 141 A CA 1.348 53.313 52.037 -0.119 0.000 0.662 141 A CB -0.265 18.520 19.000 -0.359 0.000 0.812 141 A HN 0.345 nan 8.150 nan 0.000 0.450 142 A N -0.033 122.813 122.820 0.043 0.000 1.898 142 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 142 A C 2.381 179.813 177.584 -0.253 0.000 1.183 142 A CA 1.496 53.394 52.037 -0.231 0.000 0.622 142 A CB -0.894 17.931 19.000 -0.292 0.000 0.824 142 A HN 0.989 nan 8.150 nan 0.000 0.444 143 A N -0.720 122.013 122.820 -0.146 0.000 2.172 143 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 143 A C 1.530 179.053 177.584 -0.102 0.000 1.154 143 A CA 1.891 53.862 52.037 -0.110 0.000 0.701 143 A CB -0.395 18.560 19.000 -0.074 0.000 0.789 143 A HN 0.451 nan 8.150 nan 0.000 0.465 144 D N -1.455 118.874 120.400 -0.119 0.000 2.380 144 D HA 0.055 4.695 4.640 -0.000 0.000 0.212 144 D C 1.125 177.344 176.300 -0.135 0.000 1.021 144 D CA 1.132 55.067 54.000 -0.109 0.000 0.884 144 D CB 0.488 41.226 40.800 -0.103 0.000 1.001 144 D HN 0.325 nan 8.370 nan 0.000 0.506 145 V N -0.623 119.161 119.914 -0.216 0.000 2.908 145 V HA 0.267 4.386 4.120 -0.000 0.000 0.369 145 V C -0.304 175.721 176.094 -0.115 0.000 1.259 145 V CA -0.568 61.597 62.300 -0.224 0.000 1.406 145 V CB -0.542 30.919 31.823 -0.605 0.000 1.475 145 V HN 0.070 nan 8.190 nan 0.000 0.587 146 Q N 0.175 119.922 119.800 -0.087 0.000 2.417 146 Q HA -0.224 4.116 4.340 -0.000 0.000 0.368 146 Q C -0.161 175.829 176.000 -0.017 0.000 1.359 146 Q CA 0.567 56.346 55.803 -0.041 0.000 1.122 146 Q CB -0.856 27.884 28.738 0.004 0.000 1.295 146 Q HN 0.740 nan 8.270 nan 0.000 0.337 147 L N 0.580 121.735 121.223 -0.113 0.000 2.380 147 L HA 0.072 4.412 4.340 -0.000 0.000 0.273 147 L C 1.319 178.194 176.870 0.008 0.000 1.138 147 L CA 0.600 55.385 54.840 -0.092 0.000 0.832 147 L CB 0.717 42.535 42.059 -0.403 0.000 1.124 147 L HN 0.263 nan 8.230 nan 0.000 0.454 148 R N 2.889 123.409 120.500 0.033 0.000 2.257 148 R HA 0.434 4.773 4.340 -0.000 0.000 0.195 148 R C 0.360 176.615 176.300 -0.075 0.000 0.921 148 R CA 0.280 56.373 56.100 -0.012 0.000 1.069 148 R CB 0.606 30.878 30.300 -0.047 0.000 1.115 148 R HN 0.808 nan 8.270 nan 0.000 0.571 149 G N 0.265 109.084 108.800 0.032 0.000 2.682 149 G HA2 0.494 4.454 3.960 -0.000 0.000 0.303 149 G HA3 0.494 4.454 3.960 -0.000 0.000 0.303 149 G C -1.488 173.488 174.900 0.126 0.000 1.341 149 G CA -0.388 44.744 45.100 0.054 0.000 0.784 149 G HN -0.020 nan 8.290 nan 0.000 0.497 150 V N -2.338 117.641 119.914 0.108 0.000 3.114 150 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 150 V C -2.358 173.782 176.094 0.077 0.000 1.168 150 V CA -1.781 60.590 62.300 0.118 0.000 1.015 150 V CB 1.100 33.038 31.823 0.192 0.000 1.050 150 V HN 0.700 nan 8.190 nan 0.000 0.433 151 P HA 0.432 nan 4.420 nan 0.000 0.282 151 P C -0.290 176.984 177.300 -0.044 0.000 1.294 151 P CA 0.648 63.694 63.100 -0.089 0.000 0.852 151 P CB 0.089 31.471 31.700 -0.531 0.000 1.287 152 A N -2.071 120.694 122.820 -0.092 0.000 2.272 152 A HA 0.430 4.750 4.320 -0.000 0.000 0.286 152 A C -0.918 176.677 177.584 0.018 0.000 0.977 152 A CA -0.534 51.487 52.037 -0.027 0.000 0.822 152 A CB -0.521 18.517 19.000 0.064 0.000 0.955 152 A HN 0.397 nan 8.150 nan 0.000 0.349 153 M N 0.926 120.487 119.600 -0.065 0.000 2.705 153 M HA 0.990 5.470 4.480 -0.000 0.000 0.272 153 M C -1.408 174.766 176.300 -0.210 0.000 1.172 153 M CA -0.515 54.819 55.300 0.057 0.000 0.901 153 M CB 1.261 33.988 32.600 0.212 0.000 1.516 153 M HN 0.736 nan 8.290 nan 0.000 0.530 154 F N -0.055 119.981 119.950 0.143 0.000 2.651 154 F HA 0.392 4.919 4.527 0.000 0.000 0.327 154 F C -1.179 174.675 175.800 0.089 0.000 1.133 154 F CA -0.958 57.112 58.000 0.117 0.000 1.076 154 F CB 1.084 40.141 39.000 0.094 0.000 1.315 154 F HN 0.111 nan 8.300 nan 0.000 0.499 155 V N 3.359 123.434 119.914 0.268 0.000 2.532 155 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 155 V C 0.243 176.404 176.094 0.113 0.000 1.041 155 V CA -1.025 61.391 62.300 0.193 0.000 0.926 155 V CB 1.527 33.483 31.823 0.222 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.457 156 N N 2.482 121.220 118.700 0.062 0.000 2.650 156 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 156 N C 1.103 176.573 175.510 -0.067 0.000 1.155 156 N CA 1.382 54.426 53.050 -0.010 0.000 0.747 156 N CB -1.277 37.196 38.487 -0.025 0.000 1.132 156 N HN 1.640 nan 8.380 nan 0.000 0.564 157 G N -0.097 108.685 108.800 -0.030 0.000 2.366 157 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.299 157 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.299 157 G C 0.567 175.400 174.900 -0.112 0.000 1.020 157 G CA 1.244 46.309 45.100 -0.059 0.000 1.026 157 G HN 0.655 nan 8.290 nan 0.000 0.512 158 K N -1.710 118.579 120.400 -0.185 0.000 2.648 158 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 158 K C -0.696 175.544 176.600 -0.601 0.000 1.721 158 K CA 0.078 56.079 56.287 -0.477 0.000 1.183 158 K CB 0.926 32.936 32.500 -0.816 0.000 1.618 158 K HN 0.336 nan 8.250 nan 0.000 0.595 159 Y N 1.869 122.232 120.300 0.105 0.000 2.322 159 Y HA 0.360 4.910 4.550 -0.000 0.000 0.324 159 Y C 0.103 176.074 175.900 0.119 0.000 1.027 159 Y CA -0.990 57.174 58.100 0.106 0.000 1.179 159 Y CB 1.358 39.794 38.460 -0.040 0.000 1.136 159 Y HN -0.014 nan 8.280 nan 0.000 0.449 160 Q N 2.471 122.408 119.800 0.229 0.000 2.793 160 Q HA 0.265 4.605 4.340 -0.000 0.000 0.220 160 Q C -1.119 174.885 176.000 0.007 0.000 1.123 160 Q CA -0.040 55.724 55.803 -0.065 0.000 1.073 160 Q CB 0.583 29.264 28.738 -0.094 0.000 1.315 160 Q HN 0.693 nan 8.270 nan 0.000 0.619 161 L N 1.804 122.962 121.223 -0.110 0.000 2.341 161 L HA 0.476 4.816 4.340 -0.000 0.000 0.267 161 L C -0.994 175.890 176.870 0.024 0.000 1.009 161 L CA -0.593 54.245 54.840 -0.004 0.000 0.819 161 L CB 2.020 44.077 42.059 -0.005 0.000 1.323 161 L HN 0.802 nan 8.230 nan 0.000 0.425 162 N N 3.021 121.749 118.700 0.047 0.000 2.577 162 N HA 0.311 5.051 4.740 -0.000 0.000 0.275 162 N C -2.369 173.205 175.510 0.107 0.000 1.091 162 N CA -1.213 51.880 53.050 0.071 0.000 0.843 162 N CB 2.556 41.069 38.487 0.045 0.000 1.295 162 N HN 0.202 nan 8.380 nan 0.000 0.530 163 P HA 0.033 nan 4.420 nan 0.000 0.227 163 P C 0.905 178.299 177.300 0.157 0.000 1.161 163 P CA 0.751 64.073 63.100 0.371 0.000 0.788 163 P CB 0.655 32.700 31.700 0.575 0.000 0.822 164 Q N -0.119 119.724 119.800 0.072 0.000 2.245 164 Q HA 0.069 4.408 4.340 -0.000 0.000 0.201 164 Q C 1.950 177.941 176.000 -0.016 0.000 0.955 164 Q CA 1.299 57.100 55.803 -0.003 0.000 0.870 164 Q CB -1.513 27.224 28.738 -0.001 0.000 0.945 164 Q HN 0.236 nan 8.270 nan 0.000 0.461 165 G N 0.394 109.195 108.800 0.001 0.000 3.318 165 G HA2 0.273 4.232 3.960 -0.000 0.000 0.230 165 G HA3 0.273 4.232 3.960 -0.000 0.000 0.230 165 G C 0.073 174.967 174.900 -0.010 0.000 1.317 165 G CA 0.077 45.164 45.100 -0.021 0.000 1.197 165 G HN 0.117 nan 8.290 nan 0.000 0.514 166 M N -1.325 118.277 119.600 0.002 0.000 2.843 166 M HA 0.292 4.772 4.480 -0.000 0.000 0.273 166 M C -1.299 174.982 176.300 -0.032 0.000 1.286 166 M CA -1.078 54.244 55.300 0.036 0.000 0.807 166 M CB 1.359 34.080 32.600 0.202 0.000 1.684 166 M HN -0.085 nan 8.290 nan 0.000 0.458 167 D N 1.195 121.594 120.400 -0.002 0.000 2.382 167 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 167 D C -0.171 175.997 176.300 -0.220 0.000 1.146 167 D CA 0.679 54.644 54.000 -0.058 0.000 0.897 167 D CB 0.858 41.664 40.800 0.010 0.000 1.197 167 D HN 0.672 nan 8.370 nan 0.000 0.432 168 T N -0.847 113.583 114.554 -0.206 0.000 3.823 168 T HA 0.296 4.646 4.350 -0.000 0.000 0.261 168 T C 0.458 175.071 174.700 -0.144 0.000 0.983 168 T CA -0.008 61.920 62.100 -0.288 0.000 1.151 168 T CB -0.617 68.074 68.868 -0.296 0.000 1.062 168 T HN 0.256 nan 8.240 nan 0.000 0.542 169 S N -0.472 115.177 115.700 -0.085 0.000 2.769 169 S HA 0.314 4.783 4.470 -0.000 0.000 0.258 169 S C 0.349 174.941 174.600 -0.012 0.000 1.080 169 S CA -0.361 57.813 58.200 -0.043 0.000 0.943 169 S CB -0.033 63.146 63.200 -0.034 0.000 0.893 169 S HN 0.357 nan 8.310 nan 0.000 0.490 170 N N 1.600 120.305 118.700 0.009 0.000 2.469 170 N HA 0.349 5.089 4.740 -0.000 0.000 0.253 170 N C 0.700 176.263 175.510 0.089 0.000 0.970 170 N CA -0.241 52.830 53.050 0.036 0.000 0.940 170 N CB 1.101 39.606 38.487 0.030 0.000 1.128 170 N HN 0.179 nan 8.380 nan 0.000 0.503 171 M N 1.305 120.951 119.600 0.076 0.000 2.077 171 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 171 M C 1.011 177.349 176.300 0.063 0.000 1.070 171 M CA 1.209 56.570 55.300 0.103 0.000 1.125 171 M CB -0.813 31.810 32.600 0.038 0.000 1.339 171 M HN 0.416 nan 8.290 nan 0.000 0.409 172 D N 0.646 121.063 120.400 0.028 0.000 2.149 172 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 172 D C 2.172 178.488 176.300 0.028 0.000 1.001 172 D CA 1.213 55.219 54.000 0.011 0.000 0.849 172 D CB -0.029 40.776 40.800 0.008 0.000 0.939 172 D HN 0.148 nan 8.370 nan 0.000 0.449 173 V N 0.498 120.449 119.914 0.061 0.000 2.331 173 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 173 V C 2.119 178.300 176.094 0.145 0.000 1.034 173 V CA 0.912 63.260 62.300 0.079 0.000 1.027 173 V CB -0.615 31.250 31.823 0.070 0.000 0.667 173 V HN 0.077 nan 8.190 nan 0.000 0.457 174 F N 1.296 121.250 119.950 0.006 0.000 2.082 174 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 174 F C 2.158 177.992 175.800 0.057 0.000 1.091 174 F CA 1.838 59.856 58.000 0.031 0.000 1.230 174 F CB -0.967 38.038 39.000 0.010 0.000 0.983 174 F HN -0.026 nan 8.300 nan 0.000 0.485 175 V N 0.754 120.595 119.914 -0.122 0.000 2.214 175 V HA -0.352 3.768 4.120 -0.000 0.000 0.245 175 V C 2.590 178.654 176.094 -0.051 0.000 1.047 175 V CA 2.370 64.542 62.300 -0.214 0.000 0.998 175 V CB -0.849 30.869 31.823 -0.175 0.000 0.633 175 V HN 0.315 nan 8.190 nan 0.000 0.446 176 Q N -0.399 119.401 119.800 -0.001 0.000 2.197 176 Q HA -0.295 4.045 4.340 -0.000 0.000 0.207 176 Q C 2.081 178.119 176.000 0.064 0.000 0.984 176 Q CA 1.888 57.709 55.803 0.029 0.000 0.869 176 Q CB -0.571 28.184 28.738 0.029 0.000 0.906 176 Q HN 0.736 nan 8.270 nan 0.000 0.426 177 Q N -0.639 119.212 119.800 0.085 0.000 1.993 177 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 177 Q C 1.951 178.033 176.000 0.136 0.000 0.984 177 Q CA 1.261 57.129 55.803 0.108 0.000 0.837 177 Q CB -0.201 28.619 28.738 0.138 0.000 0.902 177 Q HN 0.357 nan 8.270 nan 0.000 0.423 178 Y N 0.408 120.710 120.300 0.003 0.000 2.102 178 Y HA -0.350 4.199 4.550 -0.000 0.000 0.280 178 Y C 2.061 177.977 175.900 0.026 0.000 1.178 178 Y CA 1.918 60.010 58.100 -0.014 0.000 1.146 178 Y CB -0.547 37.768 38.460 -0.241 0.000 0.968 178 Y HN 0.256 nan 8.280 nan 0.000 0.504 179 A N -0.305 122.658 122.820 0.238 0.000 1.855 179 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 179 A C 2.099 179.765 177.584 0.136 0.000 1.191 179 A CA 1.807 53.953 52.037 0.182 0.000 0.613 179 A CB -0.984 18.076 19.000 0.101 0.000 0.829 179 A HN 0.503 nan 8.150 nan 0.000 0.442 180 D N -0.054 120.421 120.400 0.125 0.000 2.154 180 D HA -0.171 4.468 4.640 -0.000 0.000 0.190 180 D C 2.170 178.557 176.300 0.145 0.000 1.003 180 D CA 2.349 56.432 54.000 0.138 0.000 0.849 180 D CB -0.803 40.101 40.800 0.173 0.000 0.942 180 D HN 0.508 nan 8.370 nan 0.000 0.446 181 T N 0.414 115.068 114.554 0.166 0.000 2.680 181 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 181 T C 2.245 176.976 174.700 0.051 0.000 1.033 181 T CA 1.509 63.697 62.100 0.146 0.000 1.152 181 T CB -0.687 68.232 68.868 0.085 0.000 0.859 181 T HN 0.021 nan 8.240 nan 0.000 0.452 182 V N 1.139 121.087 119.914 0.056 0.000 2.453 182 V HA -0.082 4.037 4.120 -0.000 0.000 0.247 182 V C 2.692 178.806 176.094 0.033 0.000 1.048 182 V CA 1.220 63.553 62.300 0.056 0.000 1.049 182 V CB -0.536 31.362 31.823 0.126 0.000 0.672 182 V HN 0.361 nan 8.190 nan 0.000 0.457 183 K N -0.121 120.308 120.400 0.048 0.000 1.973 183 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 183 K C 2.258 178.845 176.600 -0.022 0.000 1.047 183 K CA 2.217 58.520 56.287 0.027 0.000 0.937 183 K CB -0.627 31.902 32.500 0.050 0.000 0.721 183 K HN 0.495 nan 8.250 nan 0.000 0.440 184 Y N 1.691 121.879 120.300 -0.185 0.000 2.096 184 Y HA -0.279 4.271 4.550 -0.000 0.000 0.276 184 Y C 1.987 177.687 175.900 -0.334 0.000 1.209 184 Y CA 2.017 59.919 58.100 -0.331 0.000 1.137 184 Y CB -0.451 37.602 38.460 -0.677 0.000 0.956 184 Y HN 0.091 nan 8.280 nan 0.000 0.506 185 L N -0.088 120.937 121.223 -0.331 0.000 2.395 185 L HA -0.109 4.231 4.340 -0.000 0.000 0.218 185 L C 2.592 179.341 176.870 -0.202 0.000 1.130 185 L CA 0.982 55.559 54.840 -0.440 0.000 0.826 185 L CB -0.574 41.282 42.059 -0.338 0.000 0.941 185 L HN 0.383 nan 8.230 nan 0.000 0.451 186 S N -0.173 115.455 115.700 -0.119 0.000 2.402 186 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 186 S C 0.666 175.224 174.600 -0.070 0.000 1.021 186 S CA 0.451 58.624 58.200 -0.045 0.000 0.974 186 S CB -0.348 62.842 63.200 -0.016 0.000 0.800 186 S HN 0.417 nan 8.310 nan 0.000 0.484 187 E N 1.316 121.431 120.200 -0.142 0.000 2.103 187 E HA 0.721 5.071 4.350 -0.000 0.000 0.254 187 E C -0.534 175.925 176.600 -0.236 0.000 0.940 187 E CA -0.388 55.927 56.400 -0.142 0.000 0.771 187 E CB 1.134 30.764 29.700 -0.118 0.000 1.153 187 E HN 0.451 nan 8.360 nan 0.000 0.428 188 K N 0.000 120.303 120.400 -0.162 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 188 K CB 0.000 32.268 32.500 -0.387 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543