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 1zyb_1_A DATA FIRST_RESID -9 DATA SEQUENCE SDKIHHHHHH XETXFDTLLQ LPLFQGLCHE DFTSILDKVK LHFIKHKAGE DATA SEQUENCE TIIKSGNPCT QLcFLLKGEI SIVTNAKENI YTVIEQIEAP YLIEPQSLFG DATA SEQUENCE XNTNYASSYV AHTEVHTVcI SKAFVLSDLF RYDIFRLNYX NIVSNRAQNL DATA SEQUENCE YSRLWDEPTL DLKSKIIRFF LSHCEKPQGE KTFKVKXDDL ARCLDDTRLN DATA SEQUENCE ISKTLNELQD NGLIELHRKE ILIPDAQKLL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -9 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -9 S CB 0.000 63.202 63.200 0.002 0.000 0.593 -8 D N 1.657 122.055 120.400 -0.004 0.000 2.662 -8 D HA 0.110 4.751 4.640 0.002 0.000 0.233 -8 D C -0.063 176.235 176.300 -0.003 0.000 1.129 -8 D CA 1.146 55.144 54.000 -0.003 0.000 0.851 -8 D CB 0.256 41.056 40.800 -0.001 0.000 1.152 -8 D HN 0.601 nan 8.370 nan 0.000 0.507 -7 K N 4.257 124.655 120.400 -0.004 0.000 2.525 -7 K HA 0.415 4.736 4.320 0.002 0.000 0.254 -7 K C -1.208 175.399 176.600 0.011 0.000 0.934 -7 K CA -0.798 55.488 56.287 -0.002 0.000 0.802 -7 K CB 1.117 33.605 32.500 -0.020 0.000 1.295 -7 K HN 0.381 nan 8.250 nan 0.000 0.433 -6 I N 3.076 123.661 120.570 0.025 0.000 2.378 -6 I HA 0.288 4.459 4.170 0.002 0.000 0.291 -6 I C -0.955 175.218 176.117 0.093 0.000 0.992 -6 I CA -0.829 60.494 61.300 0.039 0.000 1.154 -6 I CB 1.550 39.563 38.000 0.022 0.000 1.315 -6 I HN 0.609 nan 8.210 nan 0.000 0.448 -5 H N 4.832 123.886 119.070 -0.026 0.000 2.924 -5 H HA 0.342 4.899 4.556 0.001 0.000 0.333 -5 H C -1.423 173.940 175.328 0.059 0.000 0.979 -5 H CA -0.510 55.529 56.048 -0.016 0.000 1.326 -5 H CB 1.053 30.778 29.762 -0.061 0.000 1.600 -5 H HN 0.593 nan 8.280 nan 0.000 0.520 -4 H N 3.944 122.775 119.070 -0.399 0.000 2.691 -4 H HA 0.108 4.665 4.556 0.001 0.000 0.281 -4 H C 0.369 175.463 175.328 -0.390 0.000 1.121 -4 H CA -0.435 55.436 56.048 -0.295 0.000 1.254 -4 H CB 0.480 30.136 29.762 -0.177 0.000 1.390 -4 H HN 0.838 nan 8.280 nan 0.000 0.491 -3 H N 2.760 121.694 119.070 -0.227 0.000 2.387 -3 H HA -0.187 4.370 4.556 0.001 0.000 0.299 -3 H C 1.988 177.270 175.328 -0.077 0.000 1.090 -3 H CA 2.406 58.326 56.048 -0.213 0.000 1.332 -3 H CB 0.081 29.866 29.762 0.039 0.000 1.386 -3 H HN 0.807 nan 8.280 nan 0.000 0.516 -2 H N -0.892 118.086 119.070 -0.154 0.000 2.319 -2 H HA -0.149 4.408 4.556 0.001 0.000 0.299 -2 H C 1.979 177.117 175.328 -0.316 0.000 1.092 -2 H CA 2.302 58.199 56.048 -0.251 0.000 1.302 -2 H CB -0.147 29.480 29.762 -0.224 0.000 1.373 -2 H HN 0.400 nan 8.280 nan 0.000 0.497 -1 H N -0.365 118.347 119.070 -0.597 0.000 2.389 -1 H HA -0.066 4.491 4.556 0.001 0.000 0.299 -1 H C 1.315 176.396 175.328 -0.412 0.000 1.081 -1 H CA 1.191 56.928 56.048 -0.519 0.000 1.345 -1 H CB -0.985 28.495 29.762 -0.471 0.000 1.393 -1 H HN 0.530 nan 8.280 nan 0.000 0.520 6 D N 0.425 120.852 120.400 0.045 0.000 2.355 6 D HA 0.089 4.730 4.640 0.002 0.000 0.218 6 D C 1.746 178.037 176.300 -0.014 0.000 1.004 6 D CA 1.785 55.788 54.000 0.005 0.000 0.880 6 D CB 0.271 41.065 40.800 -0.010 0.000 0.911 6 D HN 0.533 nan 8.370 nan 0.000 0.528 7 T N -2.761 111.774 114.554 -0.032 0.000 3.426 7 T HA 0.064 4.415 4.350 0.002 0.000 0.195 7 T C 1.704 176.398 174.700 -0.010 0.000 0.963 7 T CA -0.298 61.802 62.100 0.001 0.000 1.154 7 T CB -0.144 68.737 68.868 0.021 0.000 1.377 7 T HN -0.141 nan 8.240 nan 0.000 0.342 8 L N 1.377 122.562 121.223 -0.064 0.000 2.042 8 L HA 0.162 4.503 4.340 0.002 0.000 0.210 8 L C 2.485 179.270 176.870 -0.142 0.000 1.076 8 L CA 1.313 56.099 54.840 -0.091 0.000 0.749 8 L CB -1.104 40.758 42.059 -0.328 0.000 0.893 8 L HN 0.341 nan 8.230 nan 0.000 0.432 9 L N -0.928 119.989 121.223 -0.510 0.000 2.362 9 L HA -0.145 4.196 4.340 0.002 0.000 0.219 9 L C 2.072 178.781 176.870 -0.268 0.000 1.134 9 L CA 1.468 55.858 54.840 -0.749 0.000 0.807 9 L CB -0.535 40.828 42.059 -1.161 0.000 0.927 9 L HN 0.335 nan 8.230 nan 0.000 0.447 10 Q N -0.567 119.159 119.800 -0.123 0.000 2.403 10 Q HA 0.218 4.559 4.340 0.002 0.000 0.203 10 Q C 0.275 176.291 176.000 0.028 0.000 0.932 10 Q CA 0.208 55.987 55.803 -0.041 0.000 0.945 10 Q CB 0.144 28.871 28.738 -0.018 0.000 1.045 10 Q HN 0.429 nan 8.270 nan 0.000 0.511 11 L N 1.337 122.616 121.223 0.093 0.000 2.379 11 L HA 0.190 4.530 4.340 0.002 0.000 0.269 11 L C -1.328 175.585 176.870 0.072 0.000 1.084 11 L CA -1.893 53.020 54.840 0.121 0.000 0.802 11 L CB 0.589 42.788 42.059 0.234 0.000 1.175 11 L HN -0.157 nan 8.230 nan 0.000 0.448 12 P HA -0.169 nan 4.420 nan 0.000 0.219 12 P C 1.496 178.716 177.300 -0.134 0.000 1.146 12 P CA 0.638 63.705 63.100 -0.055 0.000 0.808 12 P CB 0.220 31.874 31.700 -0.076 0.000 0.779 13 L N -1.876 119.220 121.223 -0.210 0.000 2.191 13 L HA -0.036 4.305 4.340 0.002 0.000 0.212 13 L C 1.285 177.820 176.870 -0.558 0.000 1.103 13 L CA 1.838 56.376 54.840 -0.504 0.000 0.769 13 L CB -0.978 40.700 42.059 -0.636 0.000 0.908 13 L HN -0.148 nan 8.230 nan 0.000 0.438 14 F N -1.096 118.870 119.950 0.027 0.000 2.654 14 F HA 0.287 4.815 4.527 0.001 0.000 0.303 14 F C 0.901 176.706 175.800 0.008 0.000 1.099 14 F CA -0.879 57.177 58.000 0.093 0.000 1.270 14 F CB -0.557 38.510 39.000 0.112 0.000 1.024 14 F HN 0.153 nan 8.300 nan 0.000 0.548 15 Q N 0.214 120.060 119.800 0.077 0.000 2.432 15 Q HA 0.420 4.761 4.340 0.002 0.000 0.264 15 Q C 1.171 177.202 176.000 0.052 0.000 1.035 15 Q CA 0.715 56.538 55.803 0.033 0.000 0.908 15 Q CB 0.690 29.423 28.738 -0.009 0.000 1.280 15 Q HN 0.383 nan 8.270 nan 0.000 0.455 16 G N 1.185 110.010 108.800 0.041 0.000 2.148 16 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 16 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 16 G C -0.413 174.551 174.900 0.106 0.000 0.981 16 G CA 0.208 45.340 45.100 0.053 0.000 0.670 16 G HN 0.541 nan 8.290 nan 0.000 0.528 17 L N 0.792 122.091 121.223 0.127 0.000 2.322 17 L HA 0.532 4.873 4.340 0.002 0.000 0.281 17 L C 1.583 178.517 176.870 0.107 0.000 1.014 17 L CA -1.024 53.930 54.840 0.190 0.000 0.815 17 L CB 1.602 43.843 42.059 0.303 0.000 1.247 17 L HN 0.494 nan 8.230 nan 0.000 0.421 18 C N 0.551 119.929 119.300 0.130 0.000 2.649 18 C HA 0.162 4.623 4.460 0.002 0.000 0.377 18 C C 1.876 176.941 174.990 0.124 0.000 1.321 18 C CA -0.488 58.600 59.018 0.116 0.000 2.368 18 C CB 0.318 28.125 27.740 0.112 0.000 2.597 18 C HN 0.862 nan 8.230 nan 0.000 0.678 19 H N -0.061 118.972 119.070 -0.063 0.000 2.353 19 H HA -0.171 4.386 4.556 0.002 0.000 0.298 19 H C 2.124 177.547 175.328 0.157 0.000 1.103 19 H CA 2.662 58.655 56.048 -0.092 0.000 1.293 19 H CB -0.022 29.475 29.762 -0.441 0.000 1.372 19 H HN 0.880 nan 8.280 nan 0.000 0.501 20 E N 0.652 120.986 120.200 0.223 0.000 2.072 20 E HA -0.160 4.191 4.350 0.002 0.000 0.191 20 E C 1.530 178.216 176.600 0.144 0.000 0.985 20 E CA 1.198 57.706 56.400 0.180 0.000 0.801 20 E CB 0.189 29.960 29.700 0.118 0.000 0.750 20 E HN 0.345 nan 8.360 nan 0.000 0.452 21 D N -0.038 120.442 120.400 0.134 0.000 2.117 21 D HA -0.140 4.501 4.640 0.002 0.000 0.198 21 D C 1.631 178.002 176.300 0.119 0.000 0.982 21 D CA 0.682 54.729 54.000 0.077 0.000 0.828 21 D CB -0.435 40.412 40.800 0.079 0.000 0.967 21 D HN 0.209 nan 8.370 nan 0.000 0.464 22 F N 1.961 121.944 119.950 0.055 0.000 2.065 22 F HA -0.269 4.259 4.527 0.001 0.000 0.298 22 F C 2.277 178.087 175.800 0.016 0.000 1.112 22 F CA 1.725 59.747 58.000 0.036 0.000 1.212 22 F CB -0.723 38.272 39.000 -0.009 0.000 0.975 22 F HN -0.122 nan 8.300 nan 0.000 0.476 23 T N -0.323 114.245 114.554 0.024 0.000 2.684 23 T HA -0.201 4.150 4.350 0.002 0.000 0.267 23 T C 2.187 176.828 174.700 -0.099 0.000 1.036 23 T CA 1.834 63.892 62.100 -0.071 0.000 1.148 23 T CB -0.631 68.338 68.868 0.168 0.000 0.863 23 T HN 0.292 nan 8.240 nan 0.000 0.436 24 S N 0.942 116.618 115.700 -0.040 0.000 2.382 24 S HA 0.022 4.493 4.470 0.002 0.000 0.228 24 S C 2.042 176.582 174.600 -0.100 0.000 1.027 24 S CA 0.795 58.964 58.200 -0.053 0.000 0.991 24 S CB -0.399 62.773 63.200 -0.047 0.000 0.823 24 S HN 0.407 nan 8.310 nan 0.000 0.469 25 I N 1.298 121.787 120.570 -0.134 0.000 2.202 25 I HA -0.151 4.019 4.170 0.002 0.000 0.242 25 I C 2.010 178.017 176.117 -0.183 0.000 1.091 25 I CA 1.078 62.297 61.300 -0.134 0.000 1.368 25 I CB -0.282 37.681 38.000 -0.062 0.000 1.058 25 I HN 0.244 nan 8.210 nan 0.000 0.410 26 L N 0.101 121.133 121.223 -0.318 0.000 2.141 26 L HA -0.217 4.124 4.340 0.002 0.000 0.209 26 L C 2.037 178.798 176.870 -0.182 0.000 1.094 26 L CA 1.092 55.740 54.840 -0.321 0.000 0.763 26 L CB -0.812 40.947 42.059 -0.501 0.000 0.908 26 L HN 0.271 nan 8.230 nan 0.000 0.437 27 D N 0.368 120.694 120.400 -0.123 0.000 2.158 27 D HA -0.179 4.462 4.640 0.002 0.000 0.197 27 D C 2.006 178.250 176.300 -0.094 0.000 0.995 27 D CA 1.190 55.148 54.000 -0.070 0.000 0.846 27 D CB -0.001 40.772 40.800 -0.045 0.000 0.941 27 D HN 0.135 nan 8.370 nan 0.000 0.456 28 K N 0.315 120.660 120.400 -0.093 0.000 2.426 28 K HA 0.079 4.399 4.320 0.002 0.000 0.193 28 K C 0.565 177.102 176.600 -0.105 0.000 1.028 28 K CA 0.029 56.286 56.287 -0.050 0.000 1.047 28 K CB 0.562 33.059 32.500 -0.004 0.000 0.821 28 K HN 0.198 nan 8.250 nan 0.000 0.513 29 V N -1.503 118.239 119.914 -0.287 0.000 2.769 29 V HA 0.430 4.551 4.120 0.002 0.000 0.312 29 V C -0.289 175.341 176.094 -0.773 0.000 1.058 29 V CA -1.297 60.559 62.300 -0.740 0.000 0.952 29 V CB 2.092 33.623 31.823 -0.487 0.000 1.019 29 V HN -0.057 nan 8.190 nan 0.000 0.445 30 K N 3.227 122.875 120.400 -1.253 0.000 2.316 30 K HA 0.511 4.832 4.320 0.002 0.000 0.289 30 K C -0.970 175.399 176.600 -0.385 0.000 1.070 30 K CA -0.455 55.466 56.287 -0.610 0.000 0.928 30 K CB 0.423 32.699 32.500 -0.374 0.000 1.039 30 K HN 0.790 nan 8.250 nan 0.000 0.480 31 L N 5.588 126.635 121.223 -0.293 0.000 2.276 31 L HA 0.257 4.597 4.340 0.002 0.000 0.286 31 L C 0.078 176.770 176.870 -0.297 0.000 1.061 31 L CA -0.637 54.045 54.840 -0.263 0.000 0.807 31 L CB 0.887 42.810 42.059 -0.227 0.000 1.177 31 L HN 0.543 nan 8.230 nan 0.000 0.429 32 H N 4.491 123.438 119.070 -0.206 0.000 2.623 32 H HA 0.281 4.838 4.556 0.001 0.000 0.299 32 H C -0.913 174.322 175.328 -0.155 0.000 1.052 32 H CA -0.422 55.579 56.048 -0.078 0.000 1.231 32 H CB 0.865 30.626 29.762 -0.002 0.000 1.389 32 H HN 0.343 nan 8.280 nan 0.000 0.469 33 F N 3.616 123.649 119.950 0.138 0.000 2.411 33 F HA 0.354 4.882 4.527 0.001 0.000 0.350 33 F C 0.472 176.324 175.800 0.087 0.000 1.114 33 F CA -0.394 57.681 58.000 0.125 0.000 1.135 33 F CB 0.889 39.955 39.000 0.111 0.000 1.120 33 F HN 0.294 nan 8.300 nan 0.000 0.495 34 I N 3.418 124.116 120.570 0.213 0.000 2.569 34 I HA 0.290 4.461 4.170 0.002 0.000 0.290 34 I C -0.628 175.420 176.117 -0.116 0.000 1.088 34 I CA -0.846 60.463 61.300 0.015 0.000 1.047 34 I CB 2.251 40.237 38.000 -0.023 0.000 1.237 34 I HN 0.462 nan 8.210 nan 0.000 0.421 35 K N 4.745 124.985 120.400 -0.266 0.000 2.138 35 K HA 0.596 4.917 4.320 0.002 0.000 0.263 35 K C -1.347 174.966 176.600 -0.478 0.000 0.965 35 K CA -0.597 55.469 56.287 -0.368 0.000 0.868 35 K CB 0.947 33.236 32.500 -0.352 0.000 1.083 35 K HN 0.572 nan 8.250 nan 0.000 0.443 36 H N 1.502 120.510 119.070 -0.103 0.000 2.600 36 H HA 0.276 4.833 4.556 0.001 0.000 0.357 36 H C -0.847 174.454 175.328 -0.045 0.000 1.106 36 H CA -0.836 55.184 56.048 -0.045 0.000 1.193 36 H CB 1.591 31.346 29.762 -0.013 0.000 1.594 36 H HN 0.380 nan 8.280 nan 0.000 0.526 37 K N 1.335 121.781 120.400 0.077 0.000 2.258 37 K HA 0.453 4.774 4.320 0.002 0.000 0.264 37 K C 0.078 176.703 176.600 0.042 0.000 1.007 37 K CA -0.567 55.743 56.287 0.038 0.000 0.941 37 K CB 0.812 33.323 32.500 0.019 0.000 0.966 37 K HN 0.705 nan 8.250 nan 0.000 0.480 38 A N 1.358 124.184 122.820 0.010 0.000 2.584 38 A HA 0.248 4.569 4.320 0.002 0.000 0.239 38 A C 1.296 178.868 177.584 -0.021 0.000 1.043 38 A CA 1.070 53.092 52.037 -0.025 0.000 0.756 38 A CB -0.934 18.024 19.000 -0.070 0.000 0.963 38 A HN 0.959 nan 8.150 nan 0.000 0.511 39 G N 1.359 110.147 108.800 -0.020 0.000 2.217 39 G HA2 -0.209 3.752 3.960 0.002 0.000 0.246 39 G HA3 -0.209 3.752 3.960 0.002 0.000 0.246 39 G C 0.178 175.080 174.900 0.003 0.000 0.990 39 G CA 0.576 45.669 45.100 -0.011 0.000 0.627 39 G HN 1.040 nan 8.290 nan 0.000 0.522 40 E N 1.458 121.669 120.200 0.018 0.000 2.331 40 E HA 0.577 4.928 4.350 0.002 0.000 0.272 40 E C 0.388 176.984 176.600 -0.007 0.000 1.036 40 E CA 0.155 56.573 56.400 0.030 0.000 0.864 40 E CB 0.554 30.307 29.700 0.088 0.000 1.035 40 E HN 0.125 nan 8.360 nan 0.000 0.408 41 T N 5.371 119.918 114.554 -0.012 0.000 2.752 41 T HA 0.165 4.516 4.350 0.002 0.000 0.295 41 T C 1.398 176.041 174.700 -0.095 0.000 0.923 41 T CA -0.018 62.055 62.100 -0.045 0.000 1.112 41 T CB 0.152 69.003 68.868 -0.028 0.000 0.884 41 T HN 0.438 nan 8.240 nan 0.000 0.525 42 I N 2.850 123.300 120.570 -0.200 0.000 2.235 42 I HA 0.159 4.330 4.170 0.002 0.000 0.241 42 I C 0.676 176.681 176.117 -0.187 0.000 1.085 42 I CA 1.109 62.183 61.300 -0.377 0.000 1.378 42 I CB 0.141 37.876 38.000 -0.442 0.000 1.076 42 I HN 0.483 nan 8.210 nan 0.000 0.415 43 I N 0.013 120.502 120.570 -0.135 0.000 2.686 43 I HA 0.249 4.420 4.170 0.002 0.000 0.295 43 I C -0.465 175.599 176.117 -0.088 0.000 1.114 43 I CA -0.626 60.564 61.300 -0.183 0.000 1.038 43 I CB 2.556 40.302 38.000 -0.422 0.000 1.238 43 I HN -0.093 nan 8.210 nan 0.000 0.420 44 K N 4.437 124.797 120.400 -0.067 0.000 2.274 44 K HA 0.479 4.800 4.320 0.002 0.000 0.262 44 K C -0.120 176.506 176.600 0.044 0.000 0.961 44 K CA -0.487 55.792 56.287 -0.013 0.000 0.833 44 K CB 1.423 33.925 32.500 0.003 0.000 1.102 44 K HN 0.721 nan 8.250 nan 0.000 0.436 45 S N 2.452 118.176 115.700 0.039 0.000 2.558 45 S HA 0.200 4.671 4.470 0.002 0.000 0.287 45 S C 1.113 175.766 174.600 0.089 0.000 1.321 45 S CA 0.524 58.778 58.200 0.090 0.000 1.048 45 S CB 0.664 63.883 63.200 0.031 0.000 0.844 45 S HN 1.048 nan 8.310 nan 0.000 0.512 46 G N 2.160 111.028 108.800 0.113 0.000 2.253 46 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 46 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 46 G C 0.006 174.959 174.900 0.089 0.000 0.998 46 G CA 0.146 45.292 45.100 0.078 0.000 0.621 46 G HN 0.829 nan 8.290 nan 0.000 0.524 47 N N 2.418 121.200 118.700 0.137 0.000 2.525 47 N HA 0.486 5.227 4.740 0.002 0.000 0.271 47 N C -2.400 173.209 175.510 0.164 0.000 1.194 47 N CA -1.453 51.683 53.050 0.143 0.000 0.964 47 N CB 0.880 39.466 38.487 0.164 0.000 1.126 47 N HN 0.165 nan 8.380 nan 0.000 0.452 48 P HA -0.015 nan 4.420 nan 0.000 0.268 48 P C -0.111 177.151 177.300 -0.064 0.000 1.204 48 P CA -0.259 62.834 63.100 -0.010 0.000 0.768 48 P CB 0.327 32.019 31.700 -0.012 0.000 0.842 49 C N 4.222 123.319 119.300 -0.339 0.000 2.281 49 C HA 0.407 4.868 4.460 0.002 0.000 0.336 49 C C 1.339 176.176 174.990 -0.256 0.000 1.217 49 C CA 0.386 59.055 59.018 -0.582 0.000 1.730 49 C CB -1.367 25.739 27.740 -1.057 0.000 2.338 49 C HN 0.740 nan 8.230 nan 0.000 0.521 50 T N 2.444 116.932 114.554 -0.110 0.000 3.288 50 T HA 0.335 4.686 4.350 0.002 0.000 0.293 50 T C -0.236 174.447 174.700 -0.028 0.000 1.008 50 T CA -0.302 61.753 62.100 -0.075 0.000 0.929 50 T CB -0.350 68.494 68.868 -0.039 0.000 1.152 50 T HN 0.946 nan 8.240 nan 0.000 0.517 51 Q N 0.227 120.024 119.800 -0.004 0.000 2.633 51 Q HA 0.543 4.884 4.340 0.002 0.000 0.289 51 Q C -1.898 174.140 176.000 0.064 0.000 0.940 51 Q CA -1.260 54.576 55.803 0.054 0.000 0.785 51 Q CB 0.992 29.772 28.738 0.070 0.000 1.467 51 Q HN 0.150 nan 8.270 nan 0.000 0.401 52 L N 1.427 122.709 121.223 0.099 0.000 2.257 52 L HA 0.489 4.830 4.340 0.002 0.000 0.290 52 L C -0.941 175.903 176.870 -0.044 0.000 1.044 52 L CA -0.736 54.103 54.840 -0.001 0.000 0.810 52 L CB 1.114 43.228 42.059 0.093 0.000 1.193 52 L HN 0.713 nan 8.230 nan 0.000 0.425 53 c N 4.013 122.515 118.600 -0.165 0.000 2.303 53 c HA 0.537 5.108 4.570 0.002 0.000 0.326 53 c C -0.101 173.833 174.090 -0.260 0.000 1.285 53 c CA -0.677 55.599 56.329 -0.089 0.000 1.675 53 c CB 0.199 42.684 42.510 -0.042 0.000 2.289 53 c HN 0.436 nan 8.230 nan 0.000 0.512 54 F N 3.202 123.174 119.950 0.036 0.000 2.458 54 F HA 0.510 5.037 4.527 0.001 0.000 0.336 54 F C 0.096 175.950 175.800 0.090 0.000 1.114 54 F CA -0.843 57.190 58.000 0.056 0.000 0.987 54 F CB 1.081 40.130 39.000 0.083 0.000 1.130 54 F HN 0.327 nan 8.300 nan 0.000 0.458 55 L N 4.936 126.328 121.223 0.283 0.000 2.315 55 L HA 0.325 4.666 4.340 0.002 0.000 0.283 55 L C -0.152 176.875 176.870 0.261 0.000 1.089 55 L CA 0.462 55.456 54.840 0.258 0.000 0.833 55 L CB 0.230 42.439 42.059 0.249 0.000 1.170 55 L HN 0.760 nan 8.230 nan 0.000 0.442 56 L N 3.530 124.901 121.223 0.247 0.000 2.316 56 L HA 0.293 4.634 4.340 0.002 0.000 0.207 56 L C 0.702 177.664 176.870 0.154 0.000 1.070 56 L CA 0.212 55.172 54.840 0.201 0.000 0.820 56 L CB -0.119 42.074 42.059 0.224 0.000 0.992 56 L HN 0.602 nan 8.230 nan 0.000 0.466 57 K N -0.412 120.099 120.400 0.186 0.000 2.542 57 K HA 0.512 4.833 4.320 0.002 0.000 0.259 57 K C -0.634 176.077 176.600 0.185 0.000 0.932 57 K CA 0.141 56.511 56.287 0.138 0.000 0.820 57 K CB 2.140 34.664 32.500 0.040 0.000 1.345 57 K HN 0.075 nan 8.250 nan 0.000 0.432 58 G N 1.921 110.802 108.800 0.135 0.000 2.526 58 G HA2 -0.134 3.827 3.960 0.002 0.000 0.250 58 G HA3 -0.134 3.827 3.960 0.002 0.000 0.250 58 G C -1.499 173.468 174.900 0.111 0.000 1.289 58 G CA -0.447 44.733 45.100 0.133 0.000 0.947 58 G HN 0.640 nan 8.290 nan 0.000 0.517 59 E N -0.504 119.766 120.200 0.117 0.000 2.248 59 E HA 0.652 5.003 4.350 0.002 0.000 0.267 59 E C 0.202 176.871 176.600 0.114 0.000 0.877 59 E CA -0.898 55.560 56.400 0.098 0.000 0.759 59 E CB 1.429 31.203 29.700 0.123 0.000 1.182 59 E HN 0.939 nan 8.360 nan 0.000 0.418 60 I N -0.555 120.048 120.570 0.055 0.000 3.023 60 I HA 0.637 4.808 4.170 0.002 0.000 0.312 60 I C -0.678 175.436 176.117 -0.006 0.000 1.056 60 I CA -0.841 60.494 61.300 0.058 0.000 1.033 60 I CB 2.330 40.376 38.000 0.076 0.000 1.233 60 I HN 0.219 nan 8.210 nan 0.000 0.462 61 S N 3.758 119.453 115.700 -0.008 0.000 2.449 61 S HA 0.585 5.056 4.470 0.002 0.000 0.310 61 S C -0.213 174.307 174.600 -0.132 0.000 1.096 61 S CA -0.588 57.562 58.200 -0.084 0.000 1.095 61 S CB 1.030 64.186 63.200 -0.073 0.000 1.007 61 S HN 0.406 nan 8.310 nan 0.000 0.474 62 I N 3.076 123.530 120.570 -0.192 0.000 2.496 62 I HA 0.289 4.459 4.170 0.002 0.000 0.285 62 I C -0.555 175.370 176.117 -0.320 0.000 1.080 62 I CA -0.427 60.637 61.300 -0.392 0.000 1.404 62 I CB 0.723 38.559 38.000 -0.274 0.000 1.403 62 I HN 0.192 nan 8.210 nan 0.000 0.539 63 V N 5.276 124.967 119.914 -0.372 0.000 2.443 63 V HA 0.378 4.499 4.120 0.002 0.000 0.293 63 V C -0.247 175.709 176.094 -0.229 0.000 1.021 63 V CA -0.358 61.795 62.300 -0.245 0.000 0.848 63 V CB 1.790 33.502 31.823 -0.186 0.000 0.998 63 V HN 0.799 nan 8.190 nan 0.000 0.424 64 T N 4.229 118.674 114.554 -0.182 0.000 2.881 64 T HA 0.448 4.799 4.350 0.002 0.000 0.291 64 T C -0.483 174.135 174.700 -0.137 0.000 0.990 64 T CA -0.695 61.321 62.100 -0.140 0.000 0.976 64 T CB 1.124 69.931 68.868 -0.101 0.000 0.970 64 T HN 0.520 nan 8.240 nan 0.000 0.438 65 N N 1.932 120.552 118.700 -0.133 0.000 2.438 65 N HA 0.566 5.307 4.740 0.002 0.000 0.282 65 N C 0.120 175.488 175.510 -0.236 0.000 1.037 65 N CA -0.420 52.527 53.050 -0.172 0.000 0.942 65 N CB 1.705 40.120 38.487 -0.121 0.000 1.136 65 N HN 0.797 nan 8.380 nan 0.000 0.481 66 A N 1.478 124.019 122.820 -0.465 0.000 2.366 66 A HA 0.113 4.434 4.320 0.002 0.000 0.250 66 A C 0.611 178.041 177.584 -0.256 0.000 1.099 66 A CA -0.348 51.379 52.037 -0.517 0.000 0.794 66 A CB 0.229 18.504 19.000 -1.209 0.000 1.056 66 A HN 0.462 nan 8.150 nan 0.000 0.499 67 K N 1.001 121.310 120.400 -0.152 0.000 2.524 67 K HA 0.101 4.422 4.320 0.002 0.000 0.279 67 K C 0.392 176.949 176.600 -0.071 0.000 0.993 67 K CA 0.761 57.003 56.287 -0.074 0.000 1.030 67 K CB -0.126 32.359 32.500 -0.026 0.000 0.891 67 K HN 0.814 nan 8.250 nan 0.000 0.488 68 E N 1.340 121.512 120.200 -0.047 0.000 2.883 68 E HA -0.304 4.046 4.350 0.002 0.000 0.271 68 E C -0.221 176.353 176.600 -0.042 0.000 1.049 68 E CA 0.936 57.317 56.400 -0.032 0.000 0.817 68 E CB -1.778 27.915 29.700 -0.013 0.000 1.407 68 E HN 0.818 nan 8.360 nan 0.000 0.434 69 N N -1.008 117.646 118.700 -0.077 0.000 2.710 69 N HA -0.250 4.491 4.740 0.002 0.000 0.249 69 N C 1.088 176.564 175.510 -0.057 0.000 1.059 69 N CA 1.332 54.331 53.050 -0.086 0.000 0.720 69 N CB -1.995 36.465 38.487 -0.046 0.000 0.983 69 N HN 0.673 nan 8.380 nan 0.000 0.544 70 I N -3.220 117.308 120.570 -0.070 0.000 2.676 70 I HA -0.075 4.096 4.170 0.002 0.000 0.259 70 I C 0.621 176.851 176.117 0.189 0.000 1.194 70 I CA 0.757 62.086 61.300 0.049 0.000 1.473 70 I CB -0.276 37.781 38.000 0.094 0.000 1.096 70 I HN 0.201 nan 8.210 nan 0.000 0.443 71 Y N -1.652 118.686 120.300 0.064 0.000 2.656 71 Y HA 0.756 5.307 4.550 0.002 0.000 0.334 71 Y C -0.946 174.966 175.900 0.019 0.000 1.179 71 Y CA -1.405 56.744 58.100 0.083 0.000 1.050 71 Y CB 0.766 39.340 38.460 0.190 0.000 1.308 71 Y HN -0.242 nan 8.280 nan 0.000 0.456 72 T N 2.120 116.764 114.554 0.151 0.000 2.881 72 T HA 0.586 4.937 4.350 0.002 0.000 0.290 72 T C -1.393 173.261 174.700 -0.075 0.000 1.000 72 T CA -0.692 61.401 62.100 -0.013 0.000 0.978 72 T CB 1.658 70.507 68.868 -0.033 0.000 0.997 72 T HN 0.619 nan 8.240 nan 0.000 0.443 73 V N 4.569 124.356 119.914 -0.212 0.000 2.398 73 V HA 0.550 4.671 4.120 0.002 0.000 0.286 73 V C -0.380 175.531 176.094 -0.306 0.000 1.026 73 V CA -0.737 61.281 62.300 -0.470 0.000 0.868 73 V CB 1.305 32.773 31.823 -0.593 0.000 0.982 73 V HN 0.767 nan 8.190 nan 0.000 0.443 74 I N 4.314 124.713 120.570 -0.284 0.000 2.389 74 I HA 0.482 4.653 4.170 0.002 0.000 0.288 74 I C -0.127 175.880 176.117 -0.184 0.000 0.999 74 I CA -0.061 61.122 61.300 -0.194 0.000 1.129 74 I CB 1.620 39.539 38.000 -0.135 0.000 1.288 74 I HN 0.672 nan 8.210 nan 0.000 0.444 75 E N 5.585 125.684 120.200 -0.170 0.000 2.224 75 E HA 0.341 4.692 4.350 0.002 0.000 0.265 75 E C -1.144 175.368 176.600 -0.147 0.000 0.878 75 E CA -0.865 55.451 56.400 -0.140 0.000 0.759 75 E CB 1.185 30.815 29.700 -0.117 0.000 1.164 75 E HN 0.351 nan 8.360 nan 0.000 0.414 76 Q N 3.379 123.090 119.800 -0.148 0.000 2.304 76 Q HA 0.314 4.655 4.340 0.002 0.000 0.260 76 Q C -0.257 175.647 176.000 -0.159 0.000 0.965 76 Q CA -0.025 55.678 55.803 -0.167 0.000 0.898 76 Q CB 0.907 29.532 28.738 -0.187 0.000 1.196 76 Q HN 0.503 nan 8.270 nan 0.000 0.402 77 I N 1.725 122.189 120.570 -0.177 0.000 2.498 77 I HA 0.339 4.510 4.170 0.002 0.000 0.290 77 I C 0.143 176.174 176.117 -0.144 0.000 1.032 77 I CA -0.640 60.510 61.300 -0.249 0.000 1.073 77 I CB 1.952 39.632 38.000 -0.534 0.000 1.251 77 I HN 0.513 nan 8.210 nan 0.000 0.426 78 E N 2.685 122.828 120.200 -0.093 0.000 2.214 78 E HA 0.663 5.014 4.350 0.002 0.000 0.274 78 E C -0.199 176.425 176.600 0.041 0.000 0.977 78 E CA -0.729 55.666 56.400 -0.009 0.000 0.827 78 E CB 2.128 31.832 29.700 0.006 0.000 1.130 78 E HN 0.731 nan 8.360 nan 0.000 0.394 79 A N 3.322 126.192 122.820 0.083 0.000 2.466 79 A HA 0.276 4.597 4.320 0.002 0.000 0.238 79 A C -2.041 175.612 177.584 0.114 0.000 1.074 79 A CA -0.844 51.271 52.037 0.129 0.000 0.774 79 A CB -0.363 18.712 19.000 0.126 0.000 1.015 79 A HN 0.374 nan 8.150 nan 0.000 0.498 80 P HA 0.543 nan 4.420 nan 0.000 0.284 80 P C -1.391 176.079 177.300 0.283 0.000 1.258 80 P CA -0.077 63.141 63.100 0.196 0.000 0.824 80 P CB 0.877 32.673 31.700 0.159 0.000 1.038 81 Y N 1.140 121.520 120.300 0.134 0.000 2.480 81 Y HA 0.421 4.971 4.550 0.001 0.000 0.329 81 Y C -1.986 173.955 175.900 0.068 0.000 1.127 81 Y CA -1.281 56.871 58.100 0.087 0.000 1.037 81 Y CB 1.465 39.956 38.460 0.052 0.000 1.320 81 Y HN 0.280 nan 8.280 nan 0.000 0.446 82 L N 6.991 127.890 121.223 -0.539 0.000 2.264 82 L HA 0.577 4.918 4.340 0.002 0.000 0.289 82 L C -1.044 175.270 176.870 -0.927 0.000 1.044 82 L CA -0.355 54.079 54.840 -0.676 0.000 0.807 82 L CB 0.448 42.164 42.059 -0.572 0.000 1.192 82 L HN 0.593 nan 8.230 nan 0.000 0.425 83 I N 5.475 125.677 120.570 -0.614 0.000 2.396 83 I HA 0.096 4.267 4.170 0.002 0.000 0.289 83 I C 0.548 176.495 176.117 -0.284 0.000 1.056 83 I CA -0.278 60.745 61.300 -0.462 0.000 1.365 83 I CB 0.127 37.827 38.000 -0.500 0.000 1.407 83 I HN 0.710 nan 8.210 nan 0.000 0.509 84 E N 6.331 126.442 120.200 -0.148 0.000 2.160 84 E HA -0.203 4.148 4.350 0.002 0.000 0.180 84 E C -1.735 174.844 176.600 -0.035 0.000 1.452 84 E CA -0.346 56.057 56.400 0.005 0.000 0.683 84 E CB -0.608 29.198 29.700 0.177 0.000 1.072 84 E HN 0.573 nan 8.360 nan 0.000 0.332 85 P HA -0.274 nan 4.420 nan 0.000 0.217 85 P C 1.566 178.985 177.300 0.197 0.000 1.148 85 P CA 1.394 64.464 63.100 -0.050 0.000 0.828 85 P CB 0.008 31.525 31.700 -0.305 0.000 0.783 86 Q N -0.067 119.814 119.800 0.134 0.000 2.291 86 Q HA -0.055 4.285 4.340 0.002 0.000 0.206 86 Q C 1.491 177.571 176.000 0.132 0.000 0.976 86 Q CA 1.513 57.422 55.803 0.175 0.000 0.875 86 Q CB -1.397 27.408 28.738 0.112 0.000 0.927 86 Q HN 0.177 nan 8.270 nan 0.000 0.450 87 S N 0.529 116.255 115.700 0.043 0.000 2.593 87 S HA 0.083 4.554 4.470 0.002 0.000 0.217 87 S C 1.487 175.992 174.600 -0.159 0.000 0.966 87 S CA -0.075 58.083 58.200 -0.071 0.000 0.914 87 S CB 0.000 63.103 63.200 -0.162 0.000 0.776 87 S HN 0.197 nan 8.310 nan 0.000 0.523 88 L N 0.253 121.407 121.223 -0.115 0.000 2.313 88 L HA 0.330 4.671 4.340 0.002 0.000 0.214 88 L C -0.184 176.324 176.870 -0.604 0.000 1.119 88 L CA 1.304 55.941 54.840 -0.337 0.000 0.809 88 L CB -0.047 41.840 42.059 -0.286 0.000 0.933 88 L HN 0.118 nan 8.230 nan 0.000 0.449 89 F N -1.537 118.378 119.950 -0.058 0.000 2.661 89 F HA 0.705 5.233 4.527 0.002 0.000 0.347 89 F C 0.973 176.735 175.800 -0.063 0.000 1.086 89 F CA -0.297 57.651 58.000 -0.085 0.000 1.016 89 F CB 0.498 39.432 39.000 -0.110 0.000 1.368 89 F HN -0.071 nan 8.300 nan 0.000 0.505 93 T N -1.185 113.332 114.554 -0.061 0.000 3.366 93 T HA 0.278 4.629 4.350 0.002 0.000 0.249 93 T C 0.277 174.887 174.700 -0.149 0.000 1.028 93 T CA -0.332 61.698 62.100 -0.117 0.000 0.938 93 T CB -0.409 68.382 68.868 -0.128 0.000 1.046 93 T HN 0.194 nan 8.240 nan 0.000 0.587 94 N N 1.336 119.978 118.700 -0.097 0.000 2.509 94 N HA 0.287 5.028 4.740 0.002 0.000 0.287 94 N C -0.641 174.823 175.510 -0.075 0.000 1.121 94 N CA -0.650 52.355 53.050 -0.075 0.000 0.977 94 N CB 0.511 39.002 38.487 0.007 0.000 1.167 94 N HN 0.228 nan 8.380 nan 0.000 0.476 95 Y N 0.631 120.954 120.300 0.038 0.000 2.712 95 Y HA 0.006 4.557 4.550 0.001 0.000 0.333 95 Y C 1.460 177.403 175.900 0.071 0.000 1.225 95 Y CA 0.167 58.312 58.100 0.074 0.000 1.499 95 Y CB 0.385 38.909 38.460 0.106 0.000 1.288 95 Y HN 0.668 nan 8.280 nan 0.000 0.575 96 A N 1.990 124.962 122.820 0.253 0.000 1.984 96 A HA 0.124 4.445 4.320 0.002 0.000 0.214 96 A C 0.862 178.516 177.584 0.116 0.000 1.173 96 A CA 0.692 52.818 52.037 0.149 0.000 0.673 96 A CB -0.049 19.024 19.000 0.122 0.000 0.830 96 A HN 0.546 nan 8.150 nan 0.000 0.453 97 S N -1.141 114.651 115.700 0.154 0.000 2.677 97 S HA 0.621 5.092 4.470 0.002 0.000 0.304 97 S C -0.261 174.263 174.600 -0.127 0.000 1.108 97 S CA -0.575 57.586 58.200 -0.066 0.000 0.944 97 S CB 1.776 64.827 63.200 -0.248 0.000 1.127 97 S HN 0.258 nan 8.310 nan 0.000 0.511 98 S N 0.495 116.008 115.700 -0.311 0.000 2.608 98 S HA 0.657 5.128 4.470 0.002 0.000 0.291 98 S C -1.572 172.670 174.600 -0.598 0.000 1.146 98 S CA -0.455 57.586 58.200 -0.266 0.000 1.043 98 S CB 0.330 63.436 63.200 -0.158 0.000 1.037 98 S HN 0.540 nan 8.310 nan 0.000 0.520 99 Y N 0.375 120.598 120.300 -0.129 0.000 2.373 99 Y HA 0.551 5.102 4.550 0.001 0.000 0.336 99 Y C -0.417 175.407 175.900 -0.127 0.000 0.979 99 Y CA -0.860 57.168 58.100 -0.119 0.000 1.080 99 Y CB 1.354 39.734 38.460 -0.133 0.000 1.190 99 Y HN 0.284 nan 8.280 nan 0.000 0.446 100 V N 2.657 122.568 119.914 -0.005 0.000 2.604 100 V HA 0.704 4.825 4.120 0.002 0.000 0.305 100 V C -0.080 176.022 176.094 0.013 0.000 1.043 100 V CA -1.312 60.976 62.300 -0.019 0.000 0.888 100 V CB 1.752 33.561 31.823 -0.023 0.000 0.995 100 V HN 0.907 nan 8.190 nan 0.000 0.429 101 A N 1.866 124.685 122.820 -0.003 0.000 2.522 101 A HA 0.230 4.551 4.320 0.002 0.000 0.256 101 A C 0.766 178.390 177.584 0.067 0.000 1.086 101 A CA 0.332 52.392 52.037 0.038 0.000 0.763 101 A CB -0.368 18.657 19.000 0.042 0.000 1.024 101 A HN 1.076 nan 8.150 nan 0.000 0.502 102 H N 2.500 121.572 119.070 0.005 0.000 2.344 102 H HA 0.049 4.606 4.556 0.002 0.000 0.307 102 H C 1.499 176.835 175.328 0.014 0.000 1.057 102 H CA 2.098 58.147 56.048 0.001 0.000 1.373 102 H CB 0.177 29.935 29.762 -0.007 0.000 1.421 102 H HN 0.691 nan 8.280 nan 0.000 0.532 103 T N -1.822 112.738 114.554 0.010 0.000 2.892 103 T HA 0.168 4.519 4.350 0.002 0.000 0.280 103 T C 0.283 175.000 174.700 0.028 0.000 1.004 103 T CA -0.927 61.161 62.100 -0.020 0.000 0.950 103 T CB 1.138 70.036 68.868 0.050 0.000 1.309 103 T HN 0.402 nan 8.240 nan 0.000 0.592 104 E N -0.250 119.975 120.200 0.041 0.000 2.452 104 E HA 0.344 4.695 4.350 0.002 0.000 0.261 104 E C -1.255 175.417 176.600 0.121 0.000 0.987 104 E CA -0.434 56.005 56.400 0.066 0.000 0.926 104 E CB 0.376 30.119 29.700 0.072 0.000 0.934 104 E HN 0.425 nan 8.360 nan 0.000 0.452 105 V N 4.232 124.213 119.914 0.112 0.000 2.876 105 V HA 0.271 4.392 4.120 0.002 0.000 0.312 105 V C -1.299 174.856 176.094 0.102 0.000 1.085 105 V CA -0.788 61.621 62.300 0.182 0.000 0.945 105 V CB 2.078 34.003 31.823 0.170 0.000 1.017 105 V HN 0.730 nan 8.190 nan 0.000 0.428 106 H N 1.437 120.608 119.070 0.169 0.000 2.466 106 H HA 0.710 5.267 4.556 0.002 0.000 0.338 106 H C 0.164 175.624 175.328 0.220 0.000 1.091 106 H CA -0.256 55.905 56.048 0.188 0.000 1.207 106 H CB 1.766 31.624 29.762 0.161 0.000 1.466 106 H HN 0.807 nan 8.280 nan 0.000 0.493 107 T N -0.325 114.421 114.554 0.320 0.000 2.907 107 T HA 0.705 5.056 4.350 0.002 0.000 0.290 107 T C -0.900 173.928 174.700 0.212 0.000 1.066 107 T CA -0.959 61.306 62.100 0.274 0.000 1.012 107 T CB 1.633 70.653 68.868 0.254 0.000 1.184 107 T HN 0.383 nan 8.240 nan 0.000 0.522 108 V N 0.129 120.125 119.914 0.137 0.000 2.760 108 V HA 0.650 4.771 4.120 0.002 0.000 0.309 108 V C -1.182 174.983 176.094 0.119 0.000 1.077 108 V CA -0.627 61.615 62.300 -0.097 0.000 0.910 108 V CB 1.216 32.735 31.823 -0.507 0.000 1.008 108 V HN 1.331 nan 8.190 nan 0.000 0.424 109 c N 6.620 125.267 118.600 0.079 0.000 2.561 109 c HA 0.701 5.272 4.570 0.002 0.000 0.319 109 c C -0.280 173.922 174.090 0.186 0.000 1.198 109 c CA -0.796 55.634 56.329 0.169 0.000 1.665 109 c CB 1.028 43.602 42.510 0.107 0.000 2.258 109 c HN 0.757 nan 8.230 nan 0.000 0.493 110 I N 2.457 123.172 120.570 0.242 0.000 2.466 110 I HA 0.317 4.488 4.170 0.002 0.000 0.289 110 I C 0.522 176.786 176.117 0.246 0.000 1.026 110 I CA 0.059 61.504 61.300 0.241 0.000 1.078 110 I CB 1.922 40.086 38.000 0.273 0.000 1.249 110 I HN 0.791 nan 8.210 nan 0.000 0.429 111 S N 4.903 120.777 115.700 0.289 0.000 2.573 111 S HA 0.069 4.540 4.470 0.002 0.000 0.277 111 S C 1.083 175.795 174.600 0.187 0.000 1.346 111 S CA -0.307 58.022 58.200 0.215 0.000 1.034 111 S CB 1.248 64.600 63.200 0.253 0.000 0.879 111 S HN 0.825 nan 8.310 nan 0.000 0.528 112 K N 1.842 122.287 120.400 0.075 0.000 2.103 112 K HA -0.170 4.151 4.320 0.002 0.000 0.207 112 K C 2.251 178.865 176.600 0.023 0.000 1.048 112 K CA 1.415 57.710 56.287 0.014 0.000 0.930 112 K CB -0.886 31.553 32.500 -0.101 0.000 0.716 112 K HN 0.812 nan 8.250 nan 0.000 0.444 113 A N 0.589 123.406 122.820 -0.006 0.000 1.883 113 A HA -0.169 4.152 4.320 0.002 0.000 0.217 113 A C 1.923 179.469 177.584 -0.064 0.000 1.186 113 A CA 1.533 53.522 52.037 -0.079 0.000 0.624 113 A CB -0.858 18.038 19.000 -0.173 0.000 0.822 113 A HN 0.373 nan 8.150 nan 0.000 0.444 114 F N -0.231 119.750 119.950 0.051 0.000 2.234 114 F HA -0.115 4.413 4.527 0.001 0.000 0.299 114 F C 2.411 178.256 175.800 0.074 0.000 1.087 114 F CA 1.289 59.323 58.000 0.056 0.000 1.340 114 F CB -0.441 38.597 39.000 0.063 0.000 1.031 114 F HN 0.027 nan 8.300 nan 0.000 0.500 115 V N 0.135 120.227 119.914 0.297 0.000 2.261 115 V HA -0.289 3.832 4.120 0.002 0.000 0.246 115 V C 2.380 178.686 176.094 0.354 0.000 1.047 115 V CA 1.659 64.151 62.300 0.321 0.000 1.015 115 V CB -0.736 31.342 31.823 0.426 0.000 0.642 115 V HN 0.270 nan 8.190 nan 0.000 0.446 116 L N -0.100 121.252 121.223 0.215 0.000 2.027 116 L HA -0.124 4.216 4.340 0.002 0.000 0.206 116 L C 2.594 179.551 176.870 0.144 0.000 1.074 116 L CA 1.842 56.763 54.840 0.135 0.000 0.745 116 L CB -0.718 41.334 42.059 -0.012 0.000 0.898 116 L HN 0.321 nan 8.230 nan 0.000 0.433 117 S N -0.702 115.048 115.700 0.083 0.000 2.387 117 S HA -0.118 4.353 4.470 0.002 0.000 0.226 117 S C 1.156 175.812 174.600 0.094 0.000 1.026 117 S CA 1.329 59.560 58.200 0.051 0.000 0.972 117 S CB -0.067 63.112 63.200 -0.035 0.000 0.814 117 S HN 0.453 nan 8.310 nan 0.000 0.477 118 D N 0.732 121.210 120.400 0.130 0.000 3.012 118 D HA 0.251 4.892 4.640 0.002 0.000 0.284 118 D C 1.846 178.180 176.300 0.057 0.000 1.259 118 D CA 0.104 54.172 54.000 0.113 0.000 1.036 118 D CB -0.119 40.782 40.800 0.168 0.000 1.167 118 D HN 0.061 nan 8.370 nan 0.000 0.429 119 L N 0.012 121.205 121.223 -0.049 0.000 2.083 119 L HA -0.089 4.252 4.340 0.002 0.000 0.209 119 L C 1.836 178.556 176.870 -0.250 0.000 1.083 119 L CA 0.967 55.533 54.840 -0.456 0.000 0.752 119 L CB -0.326 41.017 42.059 -1.195 0.000 0.899 119 L HN 0.070 nan 8.230 nan 0.000 0.433 120 F N 0.195 120.160 119.950 0.024 0.000 2.748 120 F HA -0.020 4.508 4.527 0.001 0.000 0.299 120 F C 2.375 178.280 175.800 0.175 0.000 1.154 120 F CA 0.663 58.806 58.000 0.237 0.000 1.446 120 F CB -0.132 38.992 39.000 0.207 0.000 1.112 120 F HN -0.092 nan 8.300 nan 0.000 0.584 121 R N -1.321 119.341 120.500 0.270 0.000 2.307 121 R HA -0.088 4.253 4.340 0.002 0.000 0.199 121 R C -0.336 176.119 176.300 0.258 0.000 1.000 121 R CA 0.279 56.510 56.100 0.218 0.000 1.023 121 R CB -0.118 30.277 30.300 0.159 0.000 0.908 121 R HN 0.108 nan 8.270 nan 0.000 0.473 122 Y N 2.454 122.816 120.300 0.104 0.000 2.331 122 Y HA 0.033 4.584 4.550 0.001 0.000 0.338 122 Y C 0.777 176.748 175.900 0.118 0.000 0.992 122 Y CA -2.205 55.957 58.100 0.105 0.000 1.121 122 Y CB 0.876 39.401 38.460 0.108 0.000 1.184 122 Y HN 0.052 nan 8.280 nan 0.000 0.469 123 D N 3.973 124.204 120.400 -0.281 0.000 2.133 123 D HA -0.272 4.369 4.640 0.002 0.000 0.195 123 D C 1.740 177.841 176.300 -0.331 0.000 0.997 123 D CA 1.921 55.758 54.000 -0.272 0.000 0.840 123 D CB -0.257 40.404 40.800 -0.232 0.000 0.947 123 D HN 0.687 nan 8.370 nan 0.000 0.452 124 I N -0.637 119.568 120.570 -0.608 0.000 2.315 124 I HA -0.169 4.002 4.170 0.002 0.000 0.248 124 I C 2.399 178.454 176.117 -0.103 0.000 1.117 124 I CA 0.816 61.941 61.300 -0.293 0.000 1.404 124 I CB -0.313 37.562 38.000 -0.209 0.000 1.071 124 I HN -0.105 nan 8.210 nan 0.000 0.419 125 F N 2.526 122.395 119.950 -0.135 0.000 2.113 125 F HA -0.221 4.307 4.527 0.001 0.000 0.297 125 F C 2.841 178.482 175.800 -0.265 0.000 1.103 125 F CA 1.715 59.647 58.000 -0.114 0.000 1.248 125 F CB -0.245 38.757 39.000 0.004 0.000 0.999 125 F HN -0.077 nan 8.300 nan 0.000 0.475 126 R N 0.642 121.052 120.500 -0.150 0.000 2.092 126 R HA -0.123 4.218 4.340 0.002 0.000 0.231 126 R C 2.067 178.222 176.300 -0.242 0.000 1.119 126 R CA 1.894 57.755 56.100 -0.399 0.000 0.970 126 R CB -1.194 28.995 30.300 -0.185 0.000 0.864 126 R HN 0.406 nan 8.270 nan 0.000 0.440 127 L N 1.263 122.383 121.223 -0.170 0.000 2.042 127 L HA -0.171 4.170 4.340 0.002 0.000 0.210 127 L C 1.990 178.767 176.870 -0.155 0.000 1.076 127 L CA 1.352 56.112 54.840 -0.132 0.000 0.749 127 L CB -0.622 41.368 42.059 -0.115 0.000 0.893 127 L HN 0.303 nan 8.230 nan 0.000 0.432 128 N N -1.081 117.484 118.700 -0.226 0.000 2.142 128 N HA -0.164 4.577 4.740 0.002 0.000 0.186 128 N C 0.810 176.162 175.510 -0.263 0.000 1.023 128 N CA 0.764 53.664 53.050 -0.251 0.000 0.852 128 N CB -0.361 37.926 38.487 -0.332 0.000 0.998 128 N HN 0.126 nan 8.380 nan 0.000 0.424 132 I N 1.379 121.914 120.570 -0.058 0.000 2.142 132 I HA -0.153 4.018 4.170 0.002 0.000 0.240 132 I C 2.042 178.152 176.117 -0.012 0.000 1.078 132 I CA 1.218 62.477 61.300 -0.067 0.000 1.343 132 I CB -0.015 37.884 38.000 -0.167 0.000 1.046 132 I HN -0.100 nan 8.210 nan 0.000 0.405 133 V N -0.071 119.868 119.914 0.042 0.000 2.427 133 V HA -0.214 3.906 4.120 0.002 0.000 0.248 133 V C 2.448 178.562 176.094 0.033 0.000 1.051 133 V CA 1.938 64.278 62.300 0.067 0.000 1.048 133 V CB -0.477 31.422 31.823 0.127 0.000 0.666 133 V HN 0.362 nan 8.190 nan 0.000 0.456 134 S N 0.607 116.314 115.700 0.012 0.000 2.383 134 S HA -0.166 4.305 4.470 0.002 0.000 0.227 134 S C 1.897 176.500 174.600 0.005 0.000 1.026 134 S CA 1.262 59.461 58.200 -0.002 0.000 0.981 134 S CB -0.433 62.756 63.200 -0.017 0.000 0.818 134 S HN 0.596 nan 8.310 nan 0.000 0.472 135 N N 1.430 120.133 118.700 0.004 0.000 2.104 135 N HA -0.094 4.647 4.740 0.002 0.000 0.190 135 N C 1.773 177.300 175.510 0.028 0.000 1.024 135 N CA 0.924 53.981 53.050 0.012 0.000 0.853 135 N CB -0.338 38.150 38.487 0.002 0.000 1.008 135 N HN 0.401 nan 8.380 nan 0.000 0.424 136 R N 0.761 121.279 120.500 0.029 0.000 2.073 136 R HA -0.034 4.307 4.340 0.002 0.000 0.234 136 R C 2.030 178.365 176.300 0.058 0.000 1.134 136 R CA 1.450 57.577 56.100 0.044 0.000 0.952 136 R CB -0.184 30.143 30.300 0.045 0.000 0.850 136 R HN 0.179 nan 8.270 nan 0.000 0.433 137 A N 0.621 123.472 122.820 0.052 0.000 1.902 137 A HA -0.200 4.121 4.320 0.002 0.000 0.217 137 A C 2.054 179.692 177.584 0.090 0.000 1.181 137 A CA 1.391 53.465 52.037 0.061 0.000 0.623 137 A CB -0.437 18.579 19.000 0.026 0.000 0.818 137 A HN 0.488 nan 8.150 nan 0.000 0.443 138 Q N -0.791 119.048 119.800 0.066 0.000 2.050 138 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 138 Q C 2.131 178.216 176.000 0.141 0.000 0.980 138 Q CA 1.662 57.520 55.803 0.092 0.000 0.840 138 Q CB -0.279 28.487 28.738 0.047 0.000 0.898 138 Q HN 0.794 nan 8.270 nan 0.000 0.424 139 N N 0.551 119.311 118.700 0.100 0.000 2.142 139 N HA -0.137 4.604 4.740 0.002 0.000 0.186 139 N C 1.576 177.151 175.510 0.109 0.000 1.023 139 N CA 0.981 54.086 53.050 0.092 0.000 0.852 139 N CB -0.110 38.414 38.487 0.063 0.000 0.998 139 N HN 0.138 nan 8.380 nan 0.000 0.424 140 L N -0.919 120.373 121.223 0.115 0.000 2.083 140 L HA -0.153 4.188 4.340 0.002 0.000 0.209 140 L C 2.074 179.046 176.870 0.169 0.000 1.083 140 L CA 1.111 56.017 54.840 0.111 0.000 0.752 140 L CB -0.612 41.506 42.059 0.099 0.000 0.899 140 L HN 0.284 nan 8.230 nan 0.000 0.433 141 Y N -0.060 120.303 120.300 0.105 0.000 2.163 141 Y HA -0.290 4.261 4.550 0.001 0.000 0.288 141 Y C 2.990 179.062 175.900 0.286 0.000 1.136 141 Y CA 1.694 59.905 58.100 0.186 0.000 1.147 141 Y CB -0.280 38.280 38.460 0.167 0.000 0.987 141 Y HN 0.088 nan 8.280 nan 0.000 0.509 142 S N 0.106 115.974 115.700 0.280 0.000 2.387 142 S HA -0.208 4.263 4.470 0.002 0.000 0.230 142 S C 2.095 176.784 174.600 0.149 0.000 1.035 142 S CA 1.358 59.679 58.200 0.202 0.000 1.014 142 S CB -0.271 63.020 63.200 0.151 0.000 0.836 142 S HN 0.448 nan 8.310 nan 0.000 0.466 143 R N 0.800 121.349 120.500 0.082 0.000 2.189 143 R HA 0.082 4.423 4.340 0.002 0.000 0.223 143 R C 2.154 178.419 176.300 -0.058 0.000 1.092 143 R CA 0.631 56.743 56.100 0.020 0.000 0.989 143 R CB -0.981 29.321 30.300 0.003 0.000 0.876 143 R HN 0.488 nan 8.270 nan 0.000 0.457 144 L N -1.298 119.836 121.223 -0.149 0.000 2.265 144 L HA -0.116 4.225 4.340 0.002 0.000 0.215 144 L C 1.037 177.533 176.870 -0.624 0.000 1.117 144 L CA 1.061 55.629 54.840 -0.453 0.000 0.782 144 L CB -0.230 41.377 42.059 -0.753 0.000 0.914 144 L HN 0.210 nan 8.230 nan 0.000 0.441 145 W N -1.309 119.886 121.300 -0.175 0.000 2.991 145 W HA 0.197 4.858 4.660 0.002 0.000 0.391 145 W C 0.319 176.790 176.519 -0.079 0.000 1.054 145 W CA -0.987 56.275 57.345 -0.137 0.000 1.856 145 W CB -0.023 29.334 29.460 -0.170 0.000 1.132 145 W HN -0.129 nan 8.180 nan 0.000 0.601 146 D N 1.347 121.785 120.400 0.064 0.000 2.368 146 D HA -0.002 4.639 4.640 0.002 0.000 0.240 146 D C 0.548 176.861 176.300 0.022 0.000 1.169 146 D CA 0.370 54.395 54.000 0.043 0.000 0.906 146 D CB 0.741 41.549 40.800 0.014 0.000 1.187 146 D HN 0.101 nan 8.370 nan 0.000 0.435 147 E N 1.344 121.558 120.200 0.024 0.000 2.415 147 E HA 0.091 4.442 4.350 0.002 0.000 0.262 147 E C -1.800 174.798 176.600 -0.004 0.000 1.038 147 E CA -0.996 55.411 56.400 0.012 0.000 0.921 147 E CB 0.274 29.982 29.700 0.014 0.000 0.950 147 E HN 0.280 nan 8.360 nan 0.000 0.438 148 P HA 0.013 nan 4.420 nan 0.000 0.274 148 P C -0.478 176.812 177.300 -0.017 0.000 1.246 148 P CA -0.375 62.713 63.100 -0.020 0.000 0.795 148 P CB 0.501 32.187 31.700 -0.024 0.000 1.006 149 T N -1.190 113.351 114.554 -0.022 0.000 2.899 149 T HA 0.319 4.669 4.350 0.002 0.000 0.295 149 T C 1.071 175.756 174.700 -0.025 0.000 1.033 149 T CA -0.603 61.483 62.100 -0.023 0.000 1.084 149 T CB 0.338 69.188 68.868 -0.030 0.000 0.979 149 T HN 0.277 nan 8.240 nan 0.000 0.532 150 L N 0.593 121.802 121.223 -0.024 0.000 2.731 150 L HA 0.345 4.686 4.340 0.002 0.000 0.240 150 L C -0.005 176.849 176.870 -0.028 0.000 1.120 150 L CA -0.314 54.512 54.840 -0.023 0.000 0.913 150 L CB -0.082 41.967 42.059 -0.017 0.000 1.213 150 L HN 0.806 nan 8.230 nan 0.000 0.515 151 D N -2.381 117.999 120.400 -0.033 0.000 2.664 151 D HA 0.185 4.826 4.640 0.002 0.000 0.292 151 D C 0.379 176.647 176.300 -0.053 0.000 1.214 151 D CA -0.780 53.197 54.000 -0.039 0.000 0.932 151 D CB 1.076 41.856 40.800 -0.033 0.000 1.420 151 D HN -0.265 nan 8.370 nan 0.000 0.471 152 L N 0.319 121.506 121.223 -0.060 0.000 2.109 152 L HA 0.106 4.447 4.340 0.002 0.000 0.207 152 L C 2.026 178.840 176.870 -0.094 0.000 1.086 152 L CA 1.856 56.646 54.840 -0.083 0.000 0.760 152 L CB -0.776 41.234 42.059 -0.082 0.000 0.910 152 L HN 0.662 nan 8.230 nan 0.000 0.437 153 K N -1.116 119.243 120.400 -0.069 0.000 2.063 153 K HA -0.148 4.173 4.320 0.002 0.000 0.208 153 K C 1.990 178.551 176.600 -0.065 0.000 1.048 153 K CA 1.742 57.991 56.287 -0.062 0.000 0.928 153 K CB -0.066 32.413 32.500 -0.034 0.000 0.713 153 K HN 0.371 nan 8.250 nan 0.000 0.442 154 S N 0.719 116.387 115.700 -0.052 0.000 2.387 154 S HA -0.095 4.376 4.470 0.002 0.000 0.226 154 S C 1.739 176.302 174.600 -0.062 0.000 1.026 154 S CA 1.045 59.219 58.200 -0.043 0.000 0.972 154 S CB -0.128 63.055 63.200 -0.028 0.000 0.814 154 S HN 0.329 nan 8.310 nan 0.000 0.477 155 K N 1.159 121.512 120.400 -0.079 0.000 2.032 155 K HA -0.063 4.258 4.320 0.002 0.000 0.209 155 K C 1.960 178.472 176.600 -0.146 0.000 1.048 155 K CA 1.333 57.565 56.287 -0.093 0.000 0.927 155 K CB -0.282 32.155 32.500 -0.105 0.000 0.712 155 K HN 0.292 nan 8.250 nan 0.000 0.441 156 I N 0.750 121.183 120.570 -0.229 0.000 2.226 156 I HA -0.293 3.878 4.170 0.002 0.000 0.245 156 I C 2.235 178.023 176.117 -0.549 0.000 1.100 156 I CA 1.155 62.187 61.300 -0.445 0.000 1.374 156 I CB -0.161 37.579 38.000 -0.434 0.000 1.057 156 I HN 0.200 nan 8.210 nan 0.000 0.413 157 I N 0.307 120.730 120.570 -0.244 0.000 2.226 157 I HA -0.315 3.856 4.170 0.002 0.000 0.245 157 I C 2.784 178.890 176.117 -0.018 0.000 1.100 157 I CA 1.299 62.564 61.300 -0.059 0.000 1.374 157 I CB -0.350 37.666 38.000 0.026 0.000 1.057 157 I HN 0.187 nan 8.210 nan 0.000 0.413 158 R N 0.676 121.158 120.500 -0.030 0.000 2.081 158 R HA -0.244 4.097 4.340 0.002 0.000 0.235 158 R C 2.450 178.777 176.300 0.045 0.000 1.131 158 R CA 1.764 57.871 56.100 0.012 0.000 0.960 158 R CB -0.471 29.832 30.300 0.006 0.000 0.856 158 R HN 0.260 nan 8.270 nan 0.000 0.436 159 F N 0.779 120.637 119.950 -0.154 0.000 2.091 159 F HA -0.253 4.275 4.527 0.001 0.000 0.299 159 F C 1.473 177.318 175.800 0.075 0.000 1.103 159 F CA 1.562 59.504 58.000 -0.097 0.000 1.228 159 F CB -0.358 38.438 39.000 -0.342 0.000 0.984 159 F HN -0.037 nan 8.300 nan 0.000 0.477 160 F N 0.577 120.444 119.950 -0.138 0.000 2.051 160 F HA -0.177 4.351 4.527 0.001 0.000 0.296 160 F C 2.370 178.194 175.800 0.039 0.000 1.122 160 F CA 1.394 59.209 58.000 -0.308 0.000 1.201 160 F CB -1.482 37.323 39.000 -0.325 0.000 0.978 160 F HN -0.041 nan 8.300 nan 0.000 0.472 161 L N -0.134 121.221 121.223 0.220 0.000 2.083 161 L HA -0.194 4.147 4.340 0.002 0.000 0.209 161 L C 2.495 179.414 176.870 0.083 0.000 1.083 161 L CA 1.579 56.507 54.840 0.147 0.000 0.752 161 L CB -0.942 41.175 42.059 0.097 0.000 0.899 161 L HN 0.252 nan 8.230 nan 0.000 0.433 162 S N -1.773 113.935 115.700 0.014 0.000 2.507 162 S HA -0.171 4.299 4.470 0.002 0.000 0.235 162 S C 1.195 175.613 174.600 -0.304 0.000 0.988 162 S CA 0.753 58.871 58.200 -0.138 0.000 0.944 162 S CB -0.535 62.547 63.200 -0.196 0.000 0.762 162 S HN 0.531 nan 8.310 nan 0.000 0.526 163 H N -0.510 118.577 119.070 0.029 0.000 2.505 163 H HA 0.470 5.027 4.556 0.002 0.000 0.286 163 H C -0.419 174.935 175.328 0.043 0.000 1.072 163 H CA -0.516 55.554 56.048 0.036 0.000 1.141 163 H CB 0.077 29.847 29.762 0.014 0.000 1.550 163 H HN 0.346 nan 8.280 nan 0.000 0.547 164 C N 0.928 120.302 119.300 0.124 0.000 2.382 164 C HA 0.191 4.652 4.460 0.002 0.000 0.327 164 C C 1.535 176.559 174.990 0.056 0.000 1.250 164 C CA -0.772 58.297 59.018 0.084 0.000 1.707 164 C CB 2.043 29.848 27.740 0.108 0.000 2.272 164 C HN 0.534 nan 8.230 nan 0.000 0.506 165 E N 1.253 121.484 120.200 0.051 0.000 2.150 165 E HA -0.095 4.255 4.350 0.002 0.000 0.193 165 E C 0.438 177.077 176.600 0.064 0.000 0.985 165 E CA 1.090 57.533 56.400 0.071 0.000 0.814 165 E CB 0.095 29.858 29.700 0.104 0.000 0.752 165 E HN 0.802 nan 8.360 nan 0.000 0.466 166 K N -0.426 120.003 120.400 0.049 0.000 2.527 166 K HA 0.364 4.685 4.320 0.002 0.000 0.260 166 K C -2.838 173.785 176.600 0.040 0.000 0.937 166 K CA -1.790 54.524 56.287 0.044 0.000 0.826 166 K CB 2.526 35.051 32.500 0.042 0.000 1.359 166 K HN -0.317 nan 8.250 nan 0.000 0.434 167 P HA 0.065 nan 4.420 nan 0.000 0.218 167 P C -1.055 176.263 177.300 0.030 0.000 1.826 167 P CA 0.178 63.303 63.100 0.042 0.000 0.946 167 P CB 0.341 32.066 31.700 0.042 0.000 1.728 168 Q N 0.697 120.510 119.800 0.021 0.000 2.353 168 Q HA 0.534 4.875 4.340 0.002 0.000 0.275 168 Q C -0.376 175.623 176.000 -0.001 0.000 1.029 168 Q CA -0.047 55.763 55.803 0.011 0.000 0.848 168 Q CB 2.667 31.412 28.738 0.012 0.000 1.390 168 Q HN 0.405 nan 8.270 nan 0.000 0.401 169 G N 2.423 111.218 108.800 -0.008 0.000 2.592 169 G HA2 -0.173 3.787 3.960 0.002 0.000 0.684 169 G HA3 -0.173 3.787 3.960 0.002 0.000 0.684 169 G C -1.133 173.751 174.900 -0.028 0.000 1.291 169 G CA -0.260 44.826 45.100 -0.023 0.000 0.891 169 G HN 0.664 nan 8.290 nan 0.000 0.544 170 E N 0.304 120.476 120.200 -0.046 0.000 2.313 170 E HA 0.532 4.883 4.350 0.002 0.000 0.276 170 E C -0.206 176.361 176.600 -0.055 0.000 1.031 170 E CA -0.482 55.887 56.400 -0.051 0.000 0.857 170 E CB 0.394 30.052 29.700 -0.069 0.000 1.040 170 E HN 0.399 nan 8.360 nan 0.000 0.408 171 K N 2.877 123.257 120.400 -0.033 0.000 2.469 171 K HA 0.426 4.746 4.320 0.002 0.000 0.254 171 K C -1.101 175.504 176.600 0.009 0.000 0.939 171 K CA -0.851 55.424 56.287 -0.020 0.000 0.812 171 K CB 2.032 34.571 32.500 0.065 0.000 1.301 171 K HN 0.417 nan 8.250 nan 0.000 0.433 172 T N 1.604 116.147 114.554 -0.019 0.000 2.861 172 T HA 0.575 4.926 4.350 0.002 0.000 0.287 172 T C -1.036 173.670 174.700 0.011 0.000 1.003 172 T CA -0.480 61.647 62.100 0.045 0.000 0.977 172 T CB 0.429 69.305 68.868 0.013 0.000 0.996 172 T HN 0.232 nan 8.240 nan 0.000 0.448 173 F N 2.697 122.639 119.950 -0.014 0.000 2.388 173 F HA 0.431 4.959 4.527 0.002 0.000 0.358 173 F C 0.750 176.607 175.800 0.096 0.000 1.122 173 F CA -0.947 57.094 58.000 0.069 0.000 1.056 173 F CB 1.213 40.290 39.000 0.129 0.000 1.155 173 F HN 0.193 nan 8.300 nan 0.000 0.461 174 K N 3.244 123.760 120.400 0.192 0.000 2.264 174 K HA 0.633 4.954 4.320 0.002 0.000 0.277 174 K C -1.185 175.545 176.600 0.218 0.000 1.067 174 K CA -0.551 55.834 56.287 0.163 0.000 0.900 174 K CB 1.911 34.463 32.500 0.086 0.000 1.124 174 K HN 0.434 nan 8.250 nan 0.000 0.469 175 V N 3.839 123.876 119.914 0.206 0.000 2.823 175 V HA 0.205 4.325 4.120 0.002 0.000 0.296 175 V C -1.223 174.949 176.094 0.130 0.000 1.250 175 V CA -0.865 61.561 62.300 0.210 0.000 0.939 175 V CB 1.679 33.665 31.823 0.271 0.000 1.062 175 V HN 0.688 nan 8.190 nan 0.000 0.433 179 D N 0.790 121.197 120.400 0.013 0.000 2.117 179 D HA -0.085 4.556 4.640 0.002 0.000 0.197 179 D C 2.142 178.431 176.300 -0.017 0.000 0.987 179 D CA 0.697 54.715 54.000 0.030 0.000 0.829 179 D CB 0.205 41.057 40.800 0.086 0.000 0.961 179 D HN 0.105 nan 8.370 nan 0.000 0.460 180 L N 1.279 122.465 121.223 -0.060 0.000 2.056 180 L HA -0.056 4.285 4.340 0.002 0.000 0.207 180 L C 2.257 178.992 176.870 -0.226 0.000 1.078 180 L CA 1.624 56.347 54.840 -0.195 0.000 0.749 180 L CB -0.837 41.118 42.059 -0.174 0.000 0.901 180 L HN -0.065 nan 8.230 nan 0.000 0.433 181 A N -0.171 122.566 122.820 -0.140 0.000 1.884 181 A HA -0.288 4.033 4.320 0.002 0.000 0.219 181 A C 2.433 179.951 177.584 -0.111 0.000 1.197 181 A CA 2.207 54.172 52.037 -0.120 0.000 0.637 181 A CB -0.664 18.291 19.000 -0.075 0.000 0.827 181 A HN 0.518 nan 8.150 nan 0.000 0.450 182 R N -1.120 119.332 120.500 -0.079 0.000 2.091 182 R HA -0.174 4.166 4.340 0.002 0.000 0.238 182 R C 2.303 178.559 176.300 -0.073 0.000 1.136 182 R CA 1.643 57.710 56.100 -0.056 0.000 0.959 182 R CB -0.869 29.419 30.300 -0.019 0.000 0.856 182 R HN 0.643 nan 8.270 nan 0.000 0.437 183 C N 0.486 119.717 119.300 -0.116 0.000 2.425 183 C HA -0.047 4.413 4.460 0.002 0.000 0.277 183 C C 2.336 177.202 174.990 -0.207 0.000 1.280 183 C CA 0.593 59.521 59.018 -0.150 0.000 1.744 183 C CB -0.717 26.843 27.740 -0.300 0.000 1.989 183 C HN 0.408 nan 8.230 nan 0.000 0.491 184 L N 0.182 121.243 121.223 -0.270 0.000 2.592 184 L HA 0.132 4.473 4.340 0.002 0.000 0.227 184 L C 0.629 177.413 176.870 -0.143 0.000 1.127 184 L CA 0.432 55.127 54.840 -0.241 0.000 0.884 184 L CB -0.526 41.349 42.059 -0.307 0.000 1.065 184 L HN 0.235 nan 8.230 nan 0.000 0.457 185 D N 0.918 121.251 120.400 -0.111 0.000 2.697 185 D HA -0.229 4.412 4.640 0.002 0.000 0.238 185 D C -0.241 176.012 176.300 -0.078 0.000 1.152 185 D CA 0.722 54.676 54.000 -0.076 0.000 0.666 185 D CB -0.485 40.280 40.800 -0.058 0.000 1.037 185 D HN 0.392 nan 8.370 nan 0.000 0.423 186 D N -1.726 118.620 120.400 -0.090 0.000 2.867 186 D HA 0.531 5.172 4.640 0.002 0.000 0.308 186 D C -0.317 175.939 176.300 -0.073 0.000 1.202 186 D CA 0.311 54.263 54.000 -0.080 0.000 1.035 186 D CB 1.101 41.844 40.800 -0.095 0.000 1.427 186 D HN 0.129 nan 8.370 nan 0.000 0.570 187 T N -2.002 112.513 114.554 -0.065 0.000 2.940 187 T HA 0.414 4.765 4.350 0.002 0.000 0.288 187 T C 1.166 175.832 174.700 -0.056 0.000 1.033 187 T CA -0.598 61.471 62.100 -0.053 0.000 1.033 187 T CB 2.186 71.030 68.868 -0.041 0.000 1.079 187 T HN 0.385 nan 8.240 nan 0.000 0.496 188 R N -0.035 120.438 120.500 -0.046 0.000 2.096 188 R HA -0.088 4.253 4.340 0.002 0.000 0.240 188 R C 2.202 178.478 176.300 -0.039 0.000 1.139 188 R CA 1.748 57.823 56.100 -0.042 0.000 0.952 188 R CB -0.615 29.667 30.300 -0.030 0.000 0.854 188 R HN 0.782 nan 8.270 nan 0.000 0.436 189 L N 1.016 122.219 121.223 -0.034 0.000 2.017 189 L HA -0.207 4.133 4.340 0.002 0.000 0.208 189 L C 1.742 178.591 176.870 -0.035 0.000 1.073 189 L CA 1.622 56.444 54.840 -0.030 0.000 0.745 189 L CB -0.326 41.718 42.059 -0.026 0.000 0.894 189 L HN 0.214 nan 8.230 nan 0.000 0.432 190 N N 0.115 118.790 118.700 -0.042 0.000 2.106 190 N HA -0.159 4.582 4.740 0.002 0.000 0.188 190 N C 1.881 177.356 175.510 -0.057 0.000 1.029 190 N CA 1.820 54.842 53.050 -0.048 0.000 0.848 190 N CB -0.343 38.112 38.487 -0.052 0.000 1.007 190 N HN 0.389 nan 8.380 nan 0.000 0.423 191 I N 0.381 120.910 120.570 -0.069 0.000 2.179 191 I HA -0.250 3.921 4.170 0.002 0.000 0.242 191 I C 2.489 178.570 176.117 -0.059 0.000 1.088 191 I CA 0.922 62.172 61.300 -0.082 0.000 1.357 191 I CB -0.307 37.633 38.000 -0.101 0.000 1.051 191 I HN 0.085 nan 8.210 nan 0.000 0.409 192 S N 0.617 116.289 115.700 -0.045 0.000 2.359 192 S HA -0.293 4.177 4.470 0.002 0.000 0.224 192 S C 2.145 176.728 174.600 -0.029 0.000 1.035 192 S CA 1.986 60.166 58.200 -0.032 0.000 1.018 192 S CB -0.215 62.970 63.200 -0.026 0.000 0.876 192 S HN 0.336 nan 8.310 nan 0.000 0.448 193 K N -0.281 120.101 120.400 -0.030 0.000 2.009 193 K HA -0.107 4.214 4.320 0.002 0.000 0.210 193 K C 2.065 178.649 176.600 -0.026 0.000 1.049 193 K CA 1.975 58.246 56.287 -0.026 0.000 0.929 193 K CB -0.560 31.924 32.500 -0.027 0.000 0.714 193 K HN 0.398 nan 8.250 nan 0.000 0.440 194 T N 1.697 116.230 114.554 -0.035 0.000 2.777 194 T HA -0.076 4.275 4.350 0.002 0.000 0.266 194 T C 1.793 176.481 174.700 -0.021 0.000 1.040 194 T CA 1.198 63.278 62.100 -0.034 0.000 1.141 194 T CB -0.118 68.718 68.868 -0.054 0.000 0.868 194 T HN 0.149 nan 8.240 nan 0.000 0.444 195 L N 1.187 122.398 121.223 -0.020 0.000 2.083 195 L HA -0.110 4.231 4.340 0.002 0.000 0.209 195 L C 2.654 179.522 176.870 -0.003 0.000 1.083 195 L CA 1.038 55.880 54.840 0.003 0.000 0.752 195 L CB -0.583 41.478 42.059 0.005 0.000 0.899 195 L HN 0.292 nan 8.230 nan 0.000 0.433 196 N N -0.049 118.643 118.700 -0.014 0.000 2.188 196 N HA -0.175 4.565 4.740 0.002 0.000 0.184 196 N C 1.679 177.182 175.510 -0.013 0.000 1.018 196 N CA 1.207 54.247 53.050 -0.016 0.000 0.858 196 N CB -0.017 38.459 38.487 -0.018 0.000 0.989 196 N HN 0.480 nan 8.380 nan 0.000 0.426 197 E N 1.102 121.295 120.200 -0.011 0.000 2.038 197 E HA -0.137 4.214 4.350 0.002 0.000 0.195 197 E C 2.196 178.795 176.600 -0.003 0.000 1.000 197 E CA 0.793 57.188 56.400 -0.008 0.000 0.803 197 E CB -0.190 29.504 29.700 -0.009 0.000 0.750 197 E HN 0.287 nan 8.360 nan 0.000 0.448 198 L N 0.839 122.064 121.223 0.005 0.000 2.042 198 L HA -0.273 4.068 4.340 0.002 0.000 0.210 198 L C 2.838 179.708 176.870 0.001 0.000 1.076 198 L CA 1.458 56.307 54.840 0.015 0.000 0.749 198 L CB -0.418 41.669 42.059 0.047 0.000 0.893 198 L HN 0.213 nan 8.230 nan 0.000 0.432 199 Q N -0.070 119.725 119.800 -0.010 0.000 2.119 199 Q HA -0.212 4.129 4.340 0.002 0.000 0.201 199 Q C 1.680 177.668 176.000 -0.020 0.000 0.972 199 Q CA 1.605 57.392 55.803 -0.026 0.000 0.847 199 Q CB 0.129 28.842 28.738 -0.041 0.000 0.903 199 Q HN 0.428 nan 8.270 nan 0.000 0.433 200 D N 0.534 120.925 120.400 -0.015 0.000 2.144 200 D HA -0.112 4.529 4.640 0.002 0.000 0.199 200 D C 0.932 177.227 176.300 -0.008 0.000 0.984 200 D CA 0.805 54.798 54.000 -0.011 0.000 0.834 200 D CB -0.247 40.547 40.800 -0.010 0.000 0.955 200 D HN 0.272 nan 8.370 nan 0.000 0.465 201 N N 0.032 118.728 118.700 -0.005 0.000 2.434 201 N HA 0.085 4.826 4.740 0.002 0.000 0.196 201 N C 1.079 176.587 175.510 -0.003 0.000 1.183 201 N CA 0.693 53.741 53.050 -0.003 0.000 0.849 201 N CB 0.625 39.112 38.487 0.001 0.000 0.992 201 N HN 0.200 nan 8.380 nan 0.000 0.460 202 G N 0.487 109.283 108.800 -0.007 0.000 2.153 202 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 202 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 202 G C 0.782 175.676 174.900 -0.010 0.000 0.994 202 G CA 0.350 45.445 45.100 -0.008 0.000 0.698 202 G HN 0.409 nan 8.290 nan 0.000 0.521 203 L N -0.420 120.797 121.223 -0.010 0.000 2.354 203 L HA 0.457 4.798 4.340 0.002 0.000 0.212 203 L C 1.608 178.457 176.870 -0.036 0.000 1.091 203 L CA 0.911 55.744 54.840 -0.012 0.000 0.828 203 L CB -0.076 41.987 42.059 0.007 0.000 0.973 203 L HN 0.609 nan 8.230 nan 0.000 0.461 204 I N -3.894 116.650 120.570 -0.044 0.000 3.191 204 I HA 0.520 4.691 4.170 0.002 0.000 0.313 204 I C -1.370 174.698 176.117 -0.081 0.000 1.193 204 I CA -0.825 60.427 61.300 -0.080 0.000 0.968 204 I CB 2.554 40.492 38.000 -0.103 0.000 1.262 204 I HN -0.158 nan 8.210 nan 0.000 0.456 205 E N 2.838 122.971 120.200 -0.112 0.000 2.248 205 E HA 0.588 4.939 4.350 0.002 0.000 0.267 205 E C -1.516 174.874 176.600 -0.349 0.000 0.877 205 E CA -0.826 55.450 56.400 -0.206 0.000 0.759 205 E CB 3.160 32.757 29.700 -0.173 0.000 1.182 205 E HN 0.449 nan 8.360 nan 0.000 0.418 206 L N 4.080 125.064 121.223 -0.398 0.000 2.282 206 L HA 0.446 4.787 4.340 0.002 0.000 0.288 206 L C 0.032 176.607 176.870 -0.493 0.000 1.033 206 L CA -0.551 54.096 54.840 -0.322 0.000 0.807 206 L CB 0.418 42.392 42.059 -0.142 0.000 1.209 206 L HN 0.460 nan 8.230 nan 0.000 0.423 207 H N 1.285 120.367 119.070 0.021 0.000 2.927 207 H HA 0.501 5.058 4.556 0.002 0.000 0.316 207 H C 0.021 175.364 175.328 0.025 0.000 1.403 207 H CA -0.893 55.167 56.048 0.020 0.000 1.288 207 H CB 1.009 30.782 29.762 0.019 0.000 1.944 207 H HN 0.523 nan 8.280 nan 0.000 0.629 208 R N 1.132 121.735 120.500 0.171 0.000 2.404 208 R HA 0.094 4.435 4.340 0.002 0.000 0.315 208 R C 0.542 176.898 176.300 0.093 0.000 1.032 208 R CA 0.169 56.326 56.100 0.095 0.000 0.992 208 R CB -1.478 28.863 30.300 0.068 0.000 0.959 208 R HN 0.732 nan 8.270 nan 0.000 0.428 209 K N -0.352 120.095 120.400 0.079 0.000 3.016 209 K HA -0.221 4.100 4.320 0.002 0.000 0.262 209 K C -0.279 176.386 176.600 0.108 0.000 1.043 209 K CA 1.742 58.079 56.287 0.082 0.000 0.761 209 K CB -1.121 31.420 32.500 0.068 0.000 1.230 209 K HN 0.897 nan 8.250 nan 0.000 0.485 210 E N 0.466 120.742 120.200 0.127 0.000 2.347 210 E HA 0.372 4.723 4.350 0.002 0.000 0.285 210 E C -1.342 175.349 176.600 0.152 0.000 0.925 210 E CA -0.666 55.828 56.400 0.155 0.000 0.779 210 E CB 1.349 31.143 29.700 0.156 0.000 1.233 210 E HN 0.201 nan 8.360 nan 0.000 0.414 211 I N 4.777 125.439 120.570 0.153 0.000 2.382 211 I HA 0.272 4.443 4.170 0.002 0.000 0.286 211 I C -0.652 175.504 176.117 0.065 0.000 1.002 211 I CA -0.958 60.383 61.300 0.070 0.000 1.135 211 I CB 1.365 39.388 38.000 0.038 0.000 1.288 211 I HN 0.423 nan 8.210 nan 0.000 0.448 212 L N 8.568 129.822 121.223 0.052 0.000 2.290 212 L HA 0.504 4.845 4.340 0.002 0.000 0.284 212 L C -0.557 176.278 176.870 -0.059 0.000 1.078 212 L CA 0.233 55.100 54.840 0.045 0.000 0.815 212 L CB 0.628 42.773 42.059 0.143 0.000 1.162 212 L HN 0.419 nan 8.230 nan 0.000 0.435 213 I N 8.063 128.586 120.570 -0.078 0.000 2.388 213 I HA 0.283 4.454 4.170 0.002 0.000 0.281 213 I C -1.636 174.450 176.117 -0.053 0.000 1.046 213 I CA -1.581 59.648 61.300 -0.118 0.000 1.187 213 I CB 1.229 39.110 38.000 -0.199 0.000 1.351 213 I HN 0.530 nan 8.210 nan 0.000 0.472 214 P HA -0.129 nan 4.420 nan 0.000 0.216 214 P C 0.037 177.324 177.300 -0.021 0.000 1.150 214 P CA 1.433 64.521 63.100 -0.019 0.000 0.837 214 P CB 0.204 31.899 31.700 -0.009 0.000 0.786 215 D N -2.416 117.972 120.400 -0.021 0.000 2.478 215 D HA 0.367 5.008 4.640 0.002 0.000 0.240 215 D C 0.545 176.839 176.300 -0.009 0.000 1.364 215 D CA -0.603 53.389 54.000 -0.013 0.000 0.987 215 D CB 0.909 41.706 40.800 -0.006 0.000 1.328 215 D HN -0.156 nan 8.370 nan 0.000 0.584 216 A N 3.611 126.429 122.820 -0.004 0.000 2.015 216 A HA -0.169 4.152 4.320 0.002 0.000 0.219 216 A C 1.792 179.391 177.584 0.023 0.000 1.163 216 A CA 1.109 53.153 52.037 0.011 0.000 0.646 216 A CB -0.334 18.685 19.000 0.032 0.000 0.806 216 A HN 0.594 nan 8.150 nan 0.000 0.448 217 Q N 0.593 120.404 119.800 0.018 0.000 2.181 217 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 217 Q C 1.647 177.659 176.000 0.019 0.000 0.980 217 Q CA 1.985 57.800 55.803 0.020 0.000 0.862 217 Q CB -0.227 28.520 28.738 0.015 0.000 0.905 217 Q HN 0.490 nan 8.270 nan 0.000 0.429 218 K N 0.298 120.707 120.400 0.015 0.000 2.504 218 K HA 0.066 4.387 4.320 0.002 0.000 0.195 218 K C 2.016 178.628 176.600 0.021 0.000 1.036 218 K CA 0.501 56.796 56.287 0.014 0.000 0.984 218 K CB -0.267 32.237 32.500 0.007 0.000 0.788 218 K HN 0.415 nan 8.250 nan 0.000 0.488 219 L N -0.099 121.142 121.223 0.031 0.000 2.509 219 L HA 0.191 4.532 4.340 0.002 0.000 0.222 219 L C 1.015 177.910 176.870 0.042 0.000 1.123 219 L CA 0.280 55.148 54.840 0.047 0.000 0.856 219 L CB -0.362 41.744 42.059 0.079 0.000 0.985 219 L HN 0.158 nan 8.230 nan 0.000 0.456 220 L N 0.000 121.243 121.223 0.034 0.000 2.949 220 L HA 0.000 4.341 4.340 0.002 0.000 0.249 220 L CA 0.000 54.857 54.840 0.029 0.000 0.813 220 L CB 0.000 42.075 42.059 0.026 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502