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 2wb1_1_T DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGILV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGIFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE STVXXXLPRI ALTMRQPYLG KLEWITQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.944 176.300 -0.593 0.000 1.140 1 M CA 0.000 55.055 55.300 -0.409 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 Y N 1.730 121.949 120.300 -0.135 0.000 2.420 2 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 2 Y C -0.286 175.587 175.900 -0.045 0.000 1.094 2 Y CA -0.385 57.684 58.100 -0.052 0.000 1.126 2 Y CB 1.286 39.762 38.460 0.027 0.000 1.217 2 Y HN -0.132 nan 8.280 nan 0.000 0.462 3 K N 2.279 122.760 120.400 0.134 0.000 2.371 3 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 3 K C -1.848 174.794 176.600 0.069 0.000 0.934 3 K CA -1.041 55.284 56.287 0.064 0.000 0.798 3 K CB 2.451 34.960 32.500 0.016 0.000 1.204 3 K HN 0.433 nan 8.250 nan 0.000 0.427 4 L N 4.613 125.863 121.223 0.045 0.000 2.316 4 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 4 L C -1.404 175.482 176.870 0.026 0.000 1.006 4 L CA -0.221 54.640 54.840 0.035 0.000 0.836 4 L CB 0.775 42.852 42.059 0.030 0.000 1.221 4 L HN 0.521 nan 8.230 nan 0.000 0.418 5 I N 4.880 125.466 120.570 0.026 0.000 2.382 5 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 5 I C -0.314 175.824 176.117 0.035 0.000 1.002 5 I CA -0.731 60.583 61.300 0.023 0.000 1.135 5 I CB 1.473 39.481 38.000 0.013 0.000 1.288 5 I HN 0.444 nan 8.210 nan 0.000 0.448 6 K N 5.777 126.199 120.400 0.036 0.000 2.267 6 K HA 0.718 5.038 4.320 -0.000 0.000 0.282 6 K C -0.562 176.063 176.600 0.042 0.000 1.078 6 K CA -0.258 56.058 56.287 0.048 0.000 0.903 6 K CB 1.453 33.973 32.500 0.033 0.000 1.111 6 K HN 0.704 nan 8.250 nan 0.000 0.475 7 A N 3.899 126.760 122.820 0.068 0.000 2.422 7 A HA 0.518 4.838 4.320 -0.000 0.000 0.302 7 A C -0.802 176.811 177.584 0.047 0.000 1.041 7 A CA -0.893 51.172 52.037 0.047 0.000 0.708 7 A CB 1.105 20.121 19.000 0.027 0.000 1.257 7 A HN 0.716 nan 8.150 nan 0.000 0.414 8 R N 0.642 121.148 120.500 0.009 0.000 2.500 8 R HA 0.714 5.054 4.340 -0.000 0.000 0.277 8 R C 0.271 176.577 176.300 0.009 0.000 1.026 8 R CA 0.412 56.502 56.100 -0.016 0.000 1.058 8 R CB 1.494 31.784 30.300 -0.017 0.000 1.078 8 R HN 0.997 nan 8.270 nan 0.000 0.509 9 S N 0.921 116.627 115.700 0.011 0.000 2.790 9 S HA 0.575 5.045 4.470 -0.000 0.000 0.292 9 S C -1.101 173.543 174.600 0.073 0.000 1.197 9 S CA -0.861 57.375 58.200 0.059 0.000 0.851 9 S CB 0.858 64.114 63.200 0.092 0.000 1.217 9 S HN 0.281 nan 8.310 nan 0.000 0.526 10 I N 1.311 121.957 120.570 0.127 0.000 2.439 10 I HA 0.548 4.718 4.170 -0.000 0.000 0.283 10 I C -0.542 175.705 176.117 0.216 0.000 1.023 10 I CA -0.634 60.762 61.300 0.159 0.000 1.100 10 I CB 1.638 39.732 38.000 0.156 0.000 1.238 10 I HN 0.576 nan 8.210 nan 0.000 0.445 11 V N 6.951 126.979 119.914 0.191 0.000 2.567 11 V HA 0.495 4.615 4.120 -0.000 0.000 0.289 11 V C 0.156 176.309 176.094 0.099 0.000 1.049 11 V CA -0.536 61.864 62.300 0.168 0.000 0.969 11 V CB 1.641 33.549 31.823 0.141 0.000 0.995 11 V HN 0.787 nan 8.190 nan 0.000 0.471 12 R N 6.097 126.596 120.500 -0.002 0.000 2.254 12 R HA 0.499 4.839 4.340 -0.000 0.000 0.318 12 R C -0.935 175.244 176.300 -0.201 0.000 1.031 12 R CA -0.470 55.454 56.100 -0.293 0.000 0.905 12 R CB 0.690 30.808 30.300 -0.304 0.000 1.050 12 R HN 0.752 nan 8.270 nan 0.000 0.456 13 I N 7.808 128.234 120.570 -0.240 0.000 2.354 13 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 13 I C -1.978 173.918 176.117 -0.368 0.000 1.007 13 I CA -2.399 58.762 61.300 -0.232 0.000 1.167 13 I CB 1.715 39.622 38.000 -0.154 0.000 1.320 13 I HN 0.449 nan 8.210 nan 0.000 0.458 14 P HA 0.258 nan 4.420 nan 0.000 0.276 14 P C -2.351 174.636 177.300 -0.522 0.000 1.244 14 P CA -1.706 61.200 63.100 -0.323 0.000 0.801 14 P CB 0.442 32.026 31.700 -0.194 0.000 1.006 15 P HA -0.143 nan 4.420 nan 0.000 0.221 15 P C 1.206 178.426 177.300 -0.134 0.000 1.145 15 P CA 1.292 64.275 63.100 -0.194 0.000 0.795 15 P CB -0.185 31.567 31.700 0.087 0.000 0.775 16 N N -0.237 118.375 118.700 -0.147 0.000 2.289 16 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 16 N C 0.436 175.884 175.510 -0.104 0.000 1.016 16 N CA 1.075 54.073 53.050 -0.087 0.000 0.872 16 N CB -0.282 38.158 38.487 -0.077 0.000 0.973 16 N HN 0.313 nan 8.380 nan 0.000 0.433 17 E N -0.844 119.218 120.200 -0.230 0.000 3.896 17 E HA 0.197 4.547 4.350 -0.000 0.000 0.217 17 E C -1.030 175.432 176.600 -0.230 0.000 1.150 17 E CA -0.215 56.075 56.400 -0.183 0.000 1.338 17 E CB 0.182 29.782 29.700 -0.165 0.000 1.242 17 E HN 0.129 nan 8.360 nan 0.000 0.435 18 F N 0.372 120.316 119.950 -0.011 0.000 2.421 18 F HA 0.439 4.966 4.527 0.000 0.000 0.337 18 F C 1.505 177.300 175.800 -0.009 0.000 1.105 18 F CA -0.236 57.760 58.000 -0.008 0.000 1.049 18 F CB 1.897 40.897 39.000 -0.000 0.000 1.139 18 F HN 0.371 nan 8.300 nan 0.000 0.479 19 G N 2.296 111.227 108.800 0.219 0.000 2.132 19 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 19 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 19 G C -0.445 174.491 174.900 0.059 0.000 0.989 19 G CA -0.554 44.610 45.100 0.107 0.000 0.676 19 G HN 0.543 nan 8.290 nan 0.000 0.522 20 K N 0.934 121.361 120.400 0.046 0.000 2.270 20 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 20 K C -2.375 174.223 176.600 -0.002 0.000 0.936 20 K CA -2.134 54.161 56.287 0.012 0.000 0.809 20 K CB 1.988 34.484 32.500 -0.006 0.000 1.131 20 K HN -0.050 nan 8.250 nan 0.000 0.427 21 P HA -0.110 nan 4.420 nan 0.000 0.255 21 P C 0.325 177.606 177.300 -0.032 0.000 1.151 21 P CA 0.214 63.306 63.100 -0.014 0.000 0.767 21 P CB 0.348 32.043 31.700 -0.008 0.000 0.736 22 L N 3.084 124.275 121.223 -0.054 0.000 2.189 22 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 22 L C 2.221 179.046 176.870 -0.076 0.000 1.097 22 L CA 1.689 56.467 54.840 -0.104 0.000 0.764 22 L CB -0.749 41.208 42.059 -0.171 0.000 0.900 22 L HN 0.365 nan 8.230 nan 0.000 0.436 23 N N -0.391 118.284 118.700 -0.040 0.000 2.058 23 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 23 N C 1.792 177.311 175.510 0.016 0.000 1.037 23 N CA 1.351 54.397 53.050 -0.006 0.000 0.848 23 N CB -0.244 38.245 38.487 0.004 0.000 1.021 23 N HN 0.457 nan 8.380 nan 0.000 0.422 24 E N 0.340 120.542 120.200 0.004 0.000 2.118 24 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 24 E C 1.877 178.480 176.600 0.005 0.000 0.992 24 E CA 0.660 57.064 56.400 0.008 0.000 0.804 24 E CB 0.058 29.757 29.700 -0.001 0.000 0.741 24 E HN 0.292 nan 8.360 nan 0.000 0.458 25 I N 0.592 121.154 120.570 -0.014 0.000 2.233 25 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 25 I C 2.551 178.672 176.117 0.007 0.000 1.093 25 I CA 0.909 62.195 61.300 -0.024 0.000 1.380 25 I CB -1.587 36.374 38.000 -0.065 0.000 1.067 25 I HN -0.028 nan 8.210 nan 0.000 0.413 26 A N 1.306 124.139 122.820 0.021 0.000 1.902 26 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 26 A C 2.480 180.171 177.584 0.177 0.000 1.181 26 A CA 1.395 53.484 52.037 0.086 0.000 0.623 26 A CB -0.911 18.125 19.000 0.061 0.000 0.818 26 A HN 0.406 nan 8.150 nan 0.000 0.443 27 L N -0.379 120.935 121.223 0.152 0.000 1.976 27 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 27 L C 2.278 179.188 176.870 0.068 0.000 1.071 27 L CA 1.716 56.633 54.840 0.129 0.000 0.746 27 L CB -0.484 41.628 42.059 0.087 0.000 0.890 27 L HN 0.368 nan 8.230 nan 0.000 0.432 28 N N 0.295 119.021 118.700 0.044 0.000 2.137 28 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 28 N C 1.043 176.570 175.510 0.027 0.000 1.017 28 N CA 1.420 54.484 53.050 0.023 0.000 0.859 28 N CB -0.177 38.315 38.487 0.008 0.000 1.002 28 N HN 0.487 nan 8.380 nan 0.000 0.428 29 E N -0.515 119.713 120.200 0.047 0.000 2.437 29 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 29 E C 0.634 177.302 176.600 0.114 0.000 1.029 29 E CA -0.123 56.309 56.400 0.053 0.000 0.948 29 E CB 0.350 30.070 29.700 0.033 0.000 1.082 29 E HN 0.181 nan 8.360 nan 0.000 0.456 30 L N -0.766 120.536 121.223 0.132 0.000 2.717 30 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 30 L C 2.000 178.944 176.870 0.123 0.000 1.086 30 L CA 0.211 55.181 54.840 0.215 0.000 0.897 30 L CB 0.346 42.501 42.059 0.160 0.000 1.214 30 L HN -0.071 nan 8.230 nan 0.000 0.508 31 R N -0.318 120.204 120.500 0.038 0.000 2.092 31 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 31 R C 1.536 177.840 176.300 0.006 0.000 1.119 31 R CA 1.188 57.295 56.100 0.012 0.000 0.970 31 R CB -0.065 30.234 30.300 -0.003 0.000 0.864 31 R HN 0.392 nan 8.270 nan 0.000 0.440 32 Q N -0.520 119.281 119.800 0.001 0.000 2.415 32 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 32 Q C 0.954 176.907 176.000 -0.078 0.000 0.946 32 Q CA 0.513 56.299 55.803 -0.028 0.000 0.951 32 Q CB 0.675 29.401 28.738 -0.020 0.000 1.026 32 Q HN 0.357 nan 8.270 nan 0.000 0.510 33 Q N -2.383 117.346 119.800 -0.118 0.000 2.171 33 Q HA 0.091 4.431 4.340 -0.000 0.000 0.250 33 Q C 0.083 175.691 176.000 -0.653 0.000 0.791 33 Q CA 0.200 55.766 55.803 -0.395 0.000 0.950 33 Q CB 0.977 29.419 28.738 -0.494 0.000 1.151 33 Q HN 0.332 nan 8.270 nan 0.000 0.480 34 Y N -0.576 119.711 120.300 -0.021 0.000 2.524 34 Y HA 0.223 4.773 4.550 -0.000 0.000 0.276 34 Y C 0.484 176.363 175.900 -0.034 0.000 1.155 34 Y CA -0.397 57.686 58.100 -0.028 0.000 1.165 34 Y CB 0.711 39.144 38.460 -0.044 0.000 1.306 34 Y HN -0.133 nan 8.280 nan 0.000 0.522 35 Q N 2.214 122.069 119.800 0.091 0.000 2.300 35 Q HA -0.007 4.333 4.340 -0.000 0.000 0.280 35 Q C -0.177 175.838 176.000 0.025 0.000 1.033 35 Q CA 0.682 56.508 55.803 0.039 0.000 0.903 35 Q CB 0.274 29.018 28.738 0.010 0.000 1.195 35 Q HN 0.382 nan 8.270 nan 0.000 0.386 36 E N 1.088 121.303 120.200 0.026 0.000 2.476 36 E HA -0.244 4.106 4.350 -0.000 0.000 0.251 36 E C -0.977 175.634 176.600 0.018 0.000 1.130 36 E CA 0.802 57.213 56.400 0.018 0.000 0.736 36 E CB -0.589 29.114 29.700 0.005 0.000 1.298 36 E HN 0.424 nan 8.360 nan 0.000 0.400 37 K N -0.265 120.155 120.400 0.034 0.000 2.480 37 K HA 0.621 4.941 4.320 -0.000 0.000 0.258 37 K C -0.408 176.222 176.600 0.050 0.000 0.990 37 K CA -0.949 55.356 56.287 0.031 0.000 0.857 37 K CB 1.644 34.152 32.500 0.012 0.000 1.384 37 K HN -0.054 nan 8.250 nan 0.000 0.446 38 I N 2.114 122.708 120.570 0.041 0.000 2.336 38 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 38 I C -0.928 175.222 176.117 0.055 0.000 0.991 38 I CA -0.764 60.563 61.300 0.046 0.000 1.227 38 I CB 0.684 38.703 38.000 0.032 0.000 1.366 38 I HN 0.171 nan 8.210 nan 0.000 0.466 39 L N 6.595 127.855 121.223 0.062 0.000 2.441 39 L HA 0.353 4.693 4.340 -0.000 0.000 0.270 39 L C 0.891 177.787 176.870 0.043 0.000 0.973 39 L CA -0.294 54.584 54.840 0.064 0.000 0.842 39 L CB 1.832 43.949 42.059 0.096 0.000 1.239 39 L HN 0.456 nan 8.230 nan 0.000 0.406 40 K N 0.650 121.070 120.400 0.033 0.000 2.574 40 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 40 K C -0.149 176.460 176.600 0.014 0.000 1.035 40 K CA 0.832 57.131 56.287 0.020 0.000 0.982 40 K CB 0.214 32.723 32.500 0.016 0.000 0.795 40 K HN 0.582 nan 8.250 nan 0.000 0.491 41 D N -0.769 119.642 120.400 0.019 0.000 2.402 41 D HA 0.111 4.751 4.640 -0.000 0.000 0.216 41 D C 0.432 176.738 176.300 0.010 0.000 1.128 41 D CA 0.178 54.185 54.000 0.012 0.000 0.833 41 D CB 0.604 41.413 40.800 0.015 0.000 0.971 41 D HN -0.001 nan 8.370 nan 0.000 0.503 42 L N -1.648 119.585 121.223 0.015 0.000 2.692 42 L HA 0.553 4.893 4.340 -0.000 0.000 0.175 42 L C 1.290 178.167 176.870 0.012 0.000 1.112 42 L CA 0.358 55.206 54.840 0.013 0.000 0.908 42 L CB -0.093 41.980 42.059 0.023 0.000 1.672 42 L HN 0.091 nan 8.230 nan 0.000 0.500 43 G N -0.153 108.663 108.800 0.027 0.000 2.255 43 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 43 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 43 G C -1.780 173.156 174.900 0.061 0.000 1.307 43 G CA -0.787 44.335 45.100 0.035 0.000 1.162 43 G HN -0.045 nan 8.290 nan 0.000 0.494 44 L N 1.154 122.430 121.223 0.088 0.000 2.302 44 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 44 L C 0.894 177.820 176.870 0.094 0.000 1.090 44 L CA -0.264 54.629 54.840 0.089 0.000 0.866 44 L CB 1.052 43.165 42.059 0.089 0.000 1.244 44 L HN 0.727 nan 8.230 nan 0.000 0.435 45 V N 5.628 125.587 119.914 0.075 0.000 2.415 45 V HA 0.055 4.175 4.120 -0.000 0.000 0.267 45 V C 1.101 177.228 176.094 0.056 0.000 1.042 45 V CA 0.078 62.416 62.300 0.064 0.000 1.000 45 V CB 0.760 32.612 31.823 0.048 0.000 1.015 45 V HN 0.737 nan 8.190 nan 0.000 0.478 46 L N 6.802 128.065 121.223 0.068 0.000 2.023 46 L HA 0.353 4.693 4.340 -0.000 0.000 0.205 46 L C 1.103 177.988 176.870 0.025 0.000 1.073 46 L CA 2.152 57.025 54.840 0.055 0.000 0.745 46 L CB -0.511 41.601 42.059 0.088 0.000 0.900 46 L HN 0.835 nan 8.230 nan 0.000 0.435 47 A N -1.040 121.787 122.820 0.012 0.000 2.587 47 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 47 A C -1.330 176.215 177.584 -0.064 0.000 1.087 47 A CA -0.518 51.506 52.037 -0.022 0.000 0.692 47 A CB 1.338 20.330 19.000 -0.013 0.000 1.291 47 A HN -0.013 nan 8.150 nan 0.000 0.407 48 I N 1.704 122.200 120.570 -0.124 0.000 2.382 48 I HA 0.495 4.665 4.170 -0.000 0.000 0.285 48 I C -0.806 175.219 176.117 -0.154 0.000 1.007 48 I CA -0.185 60.973 61.300 -0.237 0.000 1.142 48 I CB 0.404 38.092 38.000 -0.521 0.000 1.289 48 I HN 0.492 nan 8.210 nan 0.000 0.453 49 L N 5.281 126.465 121.223 -0.066 0.000 2.347 49 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 49 L C 0.137 177.066 176.870 0.099 0.000 1.019 49 L CA -0.466 54.380 54.840 0.010 0.000 0.806 49 L CB 0.530 42.598 42.059 0.015 0.000 1.339 49 L HN 0.530 nan 8.230 nan 0.000 0.463 50 N N 0.230 118.993 118.700 0.104 0.000 2.556 50 N HA -0.167 4.572 4.740 -0.000 0.000 0.288 50 N C -0.808 174.834 175.510 0.220 0.000 1.226 50 N CA 0.479 53.605 53.050 0.127 0.000 0.719 50 N CB -1.043 37.501 38.487 0.095 0.000 0.923 50 N HN 0.342 nan 8.380 nan 0.000 0.544 51 V N 1.679 121.716 119.914 0.206 0.000 2.368 51 V HA 0.243 4.363 4.120 -0.000 0.000 0.266 51 V C 0.299 176.408 176.094 0.024 0.000 1.045 51 V CA -0.240 62.206 62.300 0.242 0.000 0.899 51 V CB 0.391 32.384 31.823 0.283 0.000 1.006 51 V HN 0.309 nan 8.190 nan 0.000 0.470 52 K N 4.968 125.292 120.400 -0.127 0.000 2.530 52 K HA 0.404 4.724 4.320 -0.000 0.000 0.230 52 K C -0.519 175.975 176.600 -0.177 0.000 1.002 52 K CA -0.274 55.939 56.287 -0.125 0.000 1.014 52 K CB 1.296 33.732 32.500 -0.105 0.000 1.286 52 K HN 0.683 nan 8.250 nan 0.000 0.480 53 T N 1.379 115.859 114.554 -0.123 0.000 2.743 53 T HA 0.129 4.479 4.350 -0.000 0.000 0.293 53 T C 0.353 175.011 174.700 -0.069 0.000 0.945 53 T CA -0.700 61.330 62.100 -0.117 0.000 1.030 53 T CB 0.920 69.717 68.868 -0.120 0.000 0.912 53 T HN 0.485 nan 8.240 nan 0.000 0.483 54 S N 2.575 118.259 115.700 -0.026 0.000 2.548 54 S HA 0.220 4.690 4.470 -0.000 0.000 0.277 54 S C 0.965 175.626 174.600 0.102 0.000 1.315 54 S CA -0.837 57.380 58.200 0.028 0.000 1.050 54 S CB 1.236 64.459 63.200 0.039 0.000 0.918 54 S HN 0.721 nan 8.310 nan 0.000 0.497 55 E N 1.340 121.589 120.200 0.082 0.000 2.150 55 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 55 E C 0.171 176.917 176.600 0.243 0.000 0.985 55 E CA 0.824 57.288 56.400 0.105 0.000 0.814 55 E CB 0.149 29.882 29.700 0.054 0.000 0.752 55 E HN 0.717 nan 8.360 nan 0.000 0.466 56 E N 0.739 121.047 120.200 0.180 0.000 2.046 56 E HA 0.288 4.638 4.350 -0.000 0.000 0.279 56 E C -0.499 176.120 176.600 0.033 0.000 0.989 56 E CA -0.329 56.136 56.400 0.109 0.000 0.798 56 E CB 1.442 31.172 29.700 0.050 0.000 1.086 56 E HN 0.076 nan 8.360 nan 0.000 0.399 57 G N 2.654 111.349 108.800 -0.175 0.000 2.473 57 G HA2 0.476 4.436 3.960 -0.000 0.000 0.321 57 G HA3 0.476 4.436 3.960 -0.000 0.000 0.321 57 G C -0.349 174.411 174.900 -0.232 0.000 1.200 57 G CA -0.747 44.076 45.100 -0.461 0.000 0.963 57 G HN 0.364 nan 8.290 nan 0.000 0.483 58 I N 0.742 121.245 120.570 -0.111 0.000 2.517 58 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 58 I C 0.320 176.473 176.117 0.059 0.000 1.106 58 I CA 0.242 61.537 61.300 -0.008 0.000 1.402 58 I CB 0.948 38.960 38.000 0.020 0.000 1.399 58 I HN 0.151 nan 8.210 nan 0.000 0.535 59 L N 7.748 128.995 121.223 0.040 0.000 2.265 59 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 59 L C -0.259 176.642 176.870 0.051 0.000 1.033 59 L CA -0.456 54.428 54.840 0.074 0.000 0.814 59 L CB 1.297 43.365 42.059 0.015 0.000 1.203 59 L HN 0.387 nan 8.230 nan 0.000 0.423 60 V N 4.374 124.351 119.914 0.105 0.000 3.234 60 V HA 0.246 4.366 4.120 -0.000 0.000 0.317 60 V C 0.586 176.736 176.094 0.094 0.000 1.081 60 V CA 0.012 62.368 62.300 0.094 0.000 1.037 60 V CB 1.922 33.742 31.823 -0.005 0.000 1.148 60 V HN 0.717 nan 8.190 nan 0.000 0.453 61 F N 1.850 121.806 119.950 0.010 0.000 2.094 61 F HA 0.130 4.657 4.527 -0.000 0.000 0.291 61 F C 2.338 178.157 175.800 0.032 0.000 1.109 61 F CA 2.027 60.038 58.000 0.018 0.000 1.221 61 F CB -1.105 37.898 39.000 0.004 0.000 1.014 61 F HN 0.669 nan 8.300 nan 0.000 0.473 62 G N -1.288 107.655 108.800 0.239 0.000 2.547 62 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 62 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 62 G C 0.315 175.296 174.900 0.136 0.000 1.140 62 G CA 1.360 46.549 45.100 0.148 0.000 0.760 62 G HN 0.276 nan 8.290 nan 0.000 0.583 63 D N -1.972 118.525 120.400 0.163 0.000 2.342 63 D HA 0.520 5.160 4.640 -0.000 0.000 0.243 63 D C 1.222 177.616 176.300 0.157 0.000 1.019 63 D CA -0.074 54.037 54.000 0.185 0.000 0.864 63 D CB 1.565 42.560 40.800 0.325 0.000 1.315 63 D HN -0.056 nan 8.370 nan 0.000 0.468 64 G N 1.140 110.015 108.800 0.125 0.000 2.539 64 G HA2 0.239 4.199 3.960 -0.000 0.000 0.215 64 G HA3 0.239 4.199 3.960 -0.000 0.000 0.215 64 G C 0.611 175.612 174.900 0.168 0.000 1.141 64 G CA 0.568 45.739 45.100 0.119 0.000 0.806 64 G HN 0.625 nan 8.290 nan 0.000 0.533 65 A N 0.983 123.878 122.820 0.125 0.000 2.445 65 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 65 A C 1.020 178.615 177.584 0.019 0.000 1.075 65 A CA 0.359 52.415 52.037 0.031 0.000 0.777 65 A CB -0.015 18.888 19.000 -0.163 0.000 1.013 65 A HN 0.455 nan 8.150 nan 0.000 0.493 66 T N -0.810 113.770 114.554 0.043 0.000 2.788 66 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 66 T C -0.698 173.873 174.700 -0.215 0.000 1.007 66 T CA 0.145 62.261 62.100 0.027 0.000 1.005 66 T CB 0.337 69.259 68.868 0.090 0.000 1.012 66 T HN 0.413 nan 8.240 nan 0.000 0.530 67 Y N 0.130 120.377 120.300 -0.088 0.000 2.373 67 Y HA 0.321 4.871 4.550 -0.000 0.000 0.327 67 Y C 0.475 176.312 175.900 -0.106 0.000 1.036 67 Y CA -0.995 57.092 58.100 -0.022 0.000 1.265 67 Y CB 1.102 39.565 38.460 0.005 0.000 1.108 67 Y HN 0.683 nan 8.280 nan 0.000 0.471 68 H N 1.899 121.036 119.070 0.112 0.000 2.472 68 H HA 0.260 4.816 4.556 -0.000 0.000 0.335 68 H C -0.425 174.932 175.328 0.048 0.000 1.136 68 H CA -0.732 55.355 56.048 0.065 0.000 1.264 68 H CB 1.751 31.529 29.762 0.026 0.000 1.486 68 H HN 0.628 nan 8.280 nan 0.000 0.517 69 E N 1.371 121.650 120.200 0.131 0.000 2.354 69 E HA 0.249 4.599 4.350 -0.000 0.000 0.269 69 E C -0.894 175.699 176.600 -0.012 0.000 1.036 69 E CA -0.287 56.143 56.400 0.051 0.000 0.876 69 E CB 1.767 31.482 29.700 0.025 0.000 1.009 69 E HN 0.131 nan 8.360 nan 0.000 0.416 70 V N 3.362 123.217 119.914 -0.098 0.000 2.851 70 V HA 0.223 4.343 4.120 -0.000 0.000 0.307 70 V C -1.395 174.468 176.094 -0.385 0.000 1.129 70 V CA -0.556 61.574 62.300 -0.283 0.000 0.932 70 V CB 2.121 33.714 31.823 -0.383 0.000 1.024 70 V HN 0.649 nan 8.190 nan 0.000 0.426 71 E N 5.205 125.147 120.200 -0.430 0.000 2.179 71 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 71 E C -1.539 174.805 176.600 -0.425 0.000 0.945 71 E CA -0.300 55.914 56.400 -0.310 0.000 0.792 71 E CB 2.392 32.005 29.700 -0.145 0.000 1.125 71 E HN 0.589 nan 8.360 nan 0.000 0.397 72 F N 0.777 120.711 119.950 -0.027 0.000 2.620 72 F HA 0.350 4.877 4.527 -0.000 0.000 0.320 72 F C -0.398 175.386 175.800 -0.026 0.000 1.069 72 F CA -1.031 56.950 58.000 -0.032 0.000 0.953 72 F CB 2.315 41.281 39.000 -0.058 0.000 1.322 72 F HN 0.337 nan 8.300 nan 0.000 0.479 73 D N 1.637 122.198 120.400 0.268 0.000 2.619 73 D HA 0.642 5.282 4.640 -0.000 0.000 0.241 73 D C -0.860 175.464 176.300 0.040 0.000 1.087 73 D CA -0.280 53.788 54.000 0.113 0.000 0.851 73 D CB 2.335 43.186 40.800 0.085 0.000 1.474 73 D HN 0.271 nan 8.370 nan 0.000 0.478 74 M N 0.986 120.596 119.600 0.017 0.000 2.619 74 M HA 0.546 5.026 4.480 -0.000 0.000 0.297 74 M C -1.122 175.189 176.300 0.018 0.000 1.229 74 M CA -0.790 54.503 55.300 -0.013 0.000 0.860 74 M CB 2.617 35.198 32.600 -0.031 0.000 1.741 74 M HN 0.183 nan 8.290 nan 0.000 0.462 75 I N 1.361 121.946 120.570 0.026 0.000 2.354 75 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 75 I C -0.616 175.561 176.117 0.101 0.000 1.007 75 I CA -0.347 60.996 61.300 0.072 0.000 1.167 75 I CB 1.414 39.456 38.000 0.069 0.000 1.320 75 I HN 0.589 nan 8.210 nan 0.000 0.458 76 T N 3.416 118.043 114.554 0.122 0.000 2.942 76 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 76 T C -1.169 173.626 174.700 0.158 0.000 1.044 76 T CA -0.693 61.475 62.100 0.113 0.000 1.023 76 T CB 1.888 70.788 68.868 0.054 0.000 1.123 76 T HN 0.332 nan 8.240 nan 0.000 0.512 77 Y N 1.234 121.519 120.300 -0.024 0.000 2.376 77 Y HA 0.580 5.130 4.550 -0.000 0.000 0.326 77 Y C -0.807 175.025 175.900 -0.114 0.000 0.970 77 Y CA -0.884 57.133 58.100 -0.138 0.000 1.248 77 Y CB 0.898 39.259 38.460 -0.164 0.000 1.117 77 Y HN 0.506 nan 8.280 nan 0.000 0.476 78 V N 9.391 129.031 119.914 -0.457 0.000 2.370 78 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 78 V C -2.326 173.462 176.094 -0.510 0.000 1.029 78 V CA -2.365 59.739 62.300 -0.327 0.000 0.870 78 V CB 1.620 33.326 31.823 -0.195 0.000 0.984 78 V HN 0.696 nan 8.190 nan 0.000 0.451 79 P HA 0.216 nan 4.420 nan 0.000 0.208 79 P C -0.302 176.925 177.300 -0.122 0.000 1.863 79 P CA -0.121 62.866 63.100 -0.189 0.000 1.037 79 P CB 0.845 32.546 31.700 0.002 0.000 1.881 80 V N 2.683 122.509 119.914 -0.147 0.000 2.811 80 V HA 0.045 4.165 4.120 -0.000 0.000 0.302 80 V C 0.747 176.799 176.094 -0.071 0.000 1.063 80 V CA -0.402 61.842 62.300 -0.094 0.000 1.088 80 V CB 1.722 33.490 31.823 -0.091 0.000 0.982 80 V HN 0.140 nan 8.190 nan 0.000 0.485 81 V N 7.481 127.365 119.914 -0.049 0.000 2.617 81 V HA 0.132 4.252 4.120 -0.000 0.000 0.304 81 V C 0.471 176.543 176.094 -0.036 0.000 1.040 81 V CA 0.256 62.533 62.300 -0.037 0.000 1.149 81 V CB 0.280 32.086 31.823 -0.028 0.000 0.914 81 V HN 1.123 nan 8.190 nan 0.000 0.487 82 Q N 3.983 123.764 119.800 -0.032 0.000 2.398 82 Q HA -0.166 4.174 4.340 -0.000 0.000 0.355 82 Q C -0.266 175.715 176.000 -0.032 0.000 1.334 82 Q CA 1.157 56.944 55.803 -0.028 0.000 0.993 82 Q CB -0.513 28.213 28.738 -0.021 0.000 1.112 82 Q HN 0.912 nan 8.270 nan 0.000 0.305 83 E N -0.195 119.984 120.200 -0.034 0.000 2.404 83 E HA 0.724 5.074 4.350 -0.000 0.000 0.264 83 E C -1.089 175.496 176.600 -0.024 0.000 0.946 83 E CA -0.966 55.412 56.400 -0.036 0.000 0.806 83 E CB 2.276 31.942 29.700 -0.056 0.000 1.334 83 E HN 0.159 nan 8.360 nan 0.000 0.429 84 V N 1.305 121.208 119.914 -0.019 0.000 2.495 84 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 84 V C -1.290 174.807 176.094 0.006 0.000 1.031 84 V CA -0.448 61.847 62.300 -0.008 0.000 0.871 84 V CB 1.546 33.363 31.823 -0.011 0.000 0.988 84 V HN 0.338 nan 8.190 nan 0.000 0.432 85 V N 6.222 126.143 119.914 0.011 0.000 2.686 85 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 85 V C -0.509 175.603 176.094 0.029 0.000 1.065 85 V CA -0.399 61.920 62.300 0.032 0.000 0.894 85 V CB 2.200 34.046 31.823 0.038 0.000 1.004 85 V HN 1.020 nan 8.190 nan 0.000 0.424 86 E N 3.601 123.827 120.200 0.043 0.000 2.156 86 E HA 0.720 5.070 4.350 -0.000 0.000 0.279 86 E C -0.173 176.455 176.600 0.047 0.000 0.965 86 E CA -0.209 56.214 56.400 0.039 0.000 0.789 86 E CB 1.910 31.633 29.700 0.038 0.000 1.098 86 E HN 0.985 nan 8.360 nan 0.000 0.397 87 G N 2.726 111.548 108.800 0.037 0.000 2.667 87 G HA2 0.197 4.157 3.960 -0.000 0.000 0.294 87 G HA3 0.197 4.157 3.960 -0.000 0.000 0.294 87 G C -1.279 173.642 174.900 0.034 0.000 1.467 87 G CA -0.688 44.435 45.100 0.040 0.000 0.852 87 G HN 0.390 nan 8.290 nan 0.000 0.521 88 E N 0.388 120.610 120.200 0.036 0.000 2.166 88 E HA 0.371 4.721 4.350 -0.000 0.000 0.275 88 E C 0.091 176.719 176.600 0.046 0.000 0.941 88 E CA -0.815 55.607 56.400 0.037 0.000 0.784 88 E CB 3.000 32.720 29.700 0.034 0.000 1.115 88 E HN 0.445 nan 8.360 nan 0.000 0.399 89 V N 4.893 124.839 119.914 0.054 0.000 2.617 89 V HA -0.107 4.013 4.120 -0.000 0.000 0.304 89 V C 0.760 176.901 176.094 0.078 0.000 1.040 89 V CA 0.407 62.753 62.300 0.077 0.000 1.149 89 V CB 0.294 32.172 31.823 0.092 0.000 0.914 89 V HN 0.705 nan 8.190 nan 0.000 0.487 90 L N 5.103 126.379 121.223 0.088 0.000 2.022 90 L HA 0.176 4.516 4.340 -0.000 0.000 0.204 90 L C 1.393 178.308 176.870 0.075 0.000 1.076 90 L CA 1.566 56.449 54.840 0.071 0.000 0.749 90 L CB -0.287 41.808 42.059 0.061 0.000 0.903 90 L HN 0.768 nan 8.230 nan 0.000 0.439 91 Q N -0.572 119.280 119.800 0.087 0.000 2.320 91 Q HA 0.322 4.662 4.340 -0.000 0.000 0.268 91 Q C -1.218 174.838 176.000 0.093 0.000 1.023 91 Q CA -0.497 55.338 55.803 0.052 0.000 0.744 91 Q CB 2.811 31.524 28.738 -0.042 0.000 1.246 91 Q HN 0.008 nan 8.270 nan 0.000 0.462 92 V N 3.046 123.033 119.914 0.121 0.000 2.637 92 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 92 V C -0.639 175.514 176.094 0.099 0.000 1.046 92 V CA 0.675 63.067 62.300 0.154 0.000 1.066 92 V CB 1.190 33.112 31.823 0.166 0.000 0.968 92 V HN 0.725 nan 8.190 nan 0.000 0.483 93 D N 3.667 124.160 120.400 0.156 0.000 2.525 93 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 93 D C 0.111 176.483 176.300 0.120 0.000 1.072 93 D CA -0.505 53.562 54.000 0.110 0.000 1.067 93 D CB 0.846 41.733 40.800 0.147 0.000 1.282 93 D HN 0.532 nan 8.370 nan 0.000 0.587 94 N N -0.655 118.102 118.700 0.096 0.000 2.314 94 N HA 0.095 4.835 4.740 -0.000 0.000 0.200 94 N C 0.074 175.541 175.510 -0.070 0.000 1.135 94 N CA 0.207 53.262 53.050 0.008 0.000 0.835 94 N CB 0.164 38.623 38.487 -0.047 0.000 0.989 94 N HN 0.352 nan 8.380 nan 0.000 0.478 95 Y N -0.957 119.368 120.300 0.043 0.000 2.500 95 Y HA 0.407 4.957 4.550 -0.000 0.000 0.284 95 Y C 1.731 177.569 175.900 -0.102 0.000 1.118 95 Y CA 0.623 58.731 58.100 0.013 0.000 1.241 95 Y CB 0.632 39.209 38.460 0.195 0.000 1.171 95 Y HN 0.039 nan 8.280 nan 0.000 0.540 96 G N -0.504 108.435 108.800 0.231 0.000 2.452 96 G HA2 0.219 4.179 3.960 -0.000 0.000 0.224 96 G HA3 0.219 4.179 3.960 -0.000 0.000 0.224 96 G C -1.767 173.259 174.900 0.210 0.000 1.208 96 G CA -0.907 44.256 45.100 0.105 0.000 0.946 96 G HN -0.120 nan 8.290 nan 0.000 0.481 97 I N 0.704 121.337 120.570 0.105 0.000 2.377 97 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 97 I C -1.109 175.053 176.117 0.075 0.000 0.987 97 I CA -0.497 60.888 61.300 0.141 0.000 1.185 97 I CB 1.631 39.665 38.000 0.057 0.000 1.341 97 I HN 0.191 nan 8.210 nan 0.000 0.455 98 F N 6.341 126.305 119.950 0.023 0.000 2.293 98 F HA 0.388 4.915 4.527 -0.000 0.000 0.370 98 F C 0.053 175.859 175.800 0.011 0.000 1.090 98 F CA -0.651 57.356 58.000 0.012 0.000 1.133 98 F CB 1.424 40.427 39.000 0.005 0.000 1.360 98 F HN 0.094 nan 8.300 nan 0.000 0.489 99 V N 5.276 125.236 119.914 0.076 0.000 2.459 99 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 99 V C -0.108 176.008 176.094 0.037 0.000 1.029 99 V CA -0.661 61.672 62.300 0.055 0.000 0.874 99 V CB 1.264 33.102 31.823 0.024 0.000 0.985 99 V HN 0.656 nan 8.190 nan 0.000 0.438 100 N N 4.914 123.638 118.700 0.041 0.000 2.475 100 N HA 0.189 4.929 4.740 -0.000 0.000 0.267 100 N C 0.097 175.614 175.510 0.012 0.000 1.169 100 N CA -0.060 53.000 53.050 0.017 0.000 0.947 100 N CB 1.350 39.848 38.487 0.018 0.000 1.061 100 N HN 0.616 nan 8.380 nan 0.000 0.466 101 L N 1.860 123.073 121.223 -0.016 0.000 2.640 101 L HA 0.366 4.706 4.340 -0.000 0.000 0.230 101 L C 1.400 178.253 176.870 -0.029 0.000 1.123 101 L CA -0.093 54.754 54.840 0.012 0.000 0.900 101 L CB 0.157 42.243 42.059 0.044 0.000 1.146 101 L HN 0.775 nan 8.230 nan 0.000 0.484 102 G N 0.020 108.771 108.800 -0.082 0.000 1.894 102 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.076 102 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.076 102 G C -1.953 172.855 174.900 -0.154 0.000 0.954 102 G CA 0.099 45.149 45.100 -0.083 0.000 1.214 102 G HN -0.074 nan 8.290 nan 0.000 0.409 103 P HA 0.245 nan 4.420 nan 0.000 0.245 103 P C 0.477 177.649 177.300 -0.213 0.000 1.212 103 P CA 0.817 63.792 63.100 -0.207 0.000 0.774 103 P CB 0.136 31.707 31.700 -0.214 0.000 0.999 104 M N -0.234 119.201 119.600 -0.276 0.000 2.662 104 M HA 0.317 4.797 4.480 -0.000 0.000 0.310 104 M C -0.647 175.599 176.300 -0.090 0.000 1.204 104 M CA -0.794 54.395 55.300 -0.184 0.000 0.891 104 M CB 2.051 34.511 32.600 -0.235 0.000 1.732 104 M HN -0.304 nan 8.290 nan 0.000 0.467 105 D N 0.977 121.355 120.400 -0.037 0.000 2.225 105 D HA 0.520 5.160 4.640 -0.000 0.000 0.249 105 D C -0.130 176.147 176.300 -0.038 0.000 1.052 105 D CA -0.051 53.955 54.000 0.009 0.000 0.909 105 D CB 1.543 42.390 40.800 0.078 0.000 1.186 105 D HN 0.754 nan 8.370 nan 0.000 0.431 106 G N 0.241 109.001 108.800 -0.067 0.000 2.379 106 G HA2 0.513 4.473 3.960 -0.000 0.000 0.327 106 G HA3 0.513 4.473 3.960 -0.000 0.000 0.327 106 G C -0.629 174.024 174.900 -0.410 0.000 1.145 106 G CA -0.511 44.497 45.100 -0.153 0.000 0.905 106 G HN 0.259 nan 8.290 nan 0.000 0.466 107 L N 2.855 123.829 121.223 -0.414 0.000 2.839 107 L HA 0.234 4.574 4.340 -0.000 0.000 0.259 107 L C 0.394 177.074 176.870 -0.318 0.000 1.369 107 L CA -0.405 54.050 54.840 -0.642 0.000 0.845 107 L CB 1.348 43.120 42.059 -0.480 0.000 1.181 107 L HN 0.388 nan 8.230 nan 0.000 0.529 108 V N 1.245 121.016 119.914 -0.238 0.000 2.439 108 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 108 V C 0.575 176.662 176.094 -0.012 0.000 1.040 108 V CA -0.119 62.131 62.300 -0.083 0.000 1.002 108 V CB 0.271 32.055 31.823 -0.065 0.000 1.000 108 V HN 0.512 nan 8.190 nan 0.000 0.477 109 H N 6.043 125.097 119.070 -0.028 0.000 2.745 109 H HA 0.113 4.669 4.556 -0.000 0.000 0.373 109 H C 1.020 176.378 175.328 0.051 0.000 1.226 109 H CA -0.003 56.067 56.048 0.037 0.000 1.435 109 H CB 1.269 31.059 29.762 0.046 0.000 1.461 109 H HN 0.617 nan 8.280 nan 0.000 0.616 110 I N 2.046 122.425 120.570 -0.317 0.000 2.099 110 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 110 I C 2.679 178.884 176.117 0.146 0.000 1.066 110 I CA 1.760 63.017 61.300 -0.072 0.000 1.324 110 I CB -1.463 36.463 38.000 -0.124 0.000 1.037 110 I HN 0.589 nan 8.210 nan 0.000 0.401 111 S N 0.492 116.394 115.700 0.338 0.000 2.442 111 S HA -0.202 4.268 4.470 -0.000 0.000 0.236 111 S C 1.626 176.339 174.600 0.189 0.000 1.007 111 S CA 0.810 59.174 58.200 0.273 0.000 0.965 111 S CB -0.589 62.765 63.200 0.257 0.000 0.773 111 S HN 0.573 nan 8.310 nan 0.000 0.504 112 Q N 0.313 120.227 119.800 0.189 0.000 2.365 112 Q HA 0.342 4.682 4.340 -0.000 0.000 0.203 112 Q C -0.219 175.812 176.000 0.052 0.000 0.929 112 Q CA 0.246 56.107 55.803 0.097 0.000 0.948 112 Q CB -0.109 28.680 28.738 0.085 0.000 1.043 112 Q HN 0.656 nan 8.270 nan 0.000 0.505 113 I N 0.806 121.415 120.570 0.066 0.000 2.578 113 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 113 I C 0.114 176.284 176.117 0.088 0.000 1.156 113 I CA -0.414 60.899 61.300 0.022 0.000 1.165 113 I CB 1.019 39.015 38.000 -0.008 0.000 1.567 113 I HN -0.161 nan 8.210 nan 0.000 0.546 114 T N 0.984 115.594 114.554 0.093 0.000 2.919 114 T HA 0.046 4.396 4.350 -0.000 0.000 0.302 114 T C 0.487 175.310 174.700 0.206 0.000 1.031 114 T CA 0.569 62.761 62.100 0.154 0.000 1.127 114 T CB 0.997 69.928 68.868 0.105 0.000 0.952 114 T HN 0.639 nan 8.240 nan 0.000 0.540 115 D N 1.471 122.041 120.400 0.283 0.000 2.409 115 D HA 0.199 4.839 4.640 -0.000 0.000 0.301 115 D C 0.652 177.082 176.300 0.217 0.000 1.095 115 D CA 0.217 54.392 54.000 0.290 0.000 0.929 115 D CB 0.804 41.800 40.800 0.326 0.000 1.623 115 D HN 0.549 nan 8.370 nan 0.000 0.506 116 D N -1.249 119.275 120.400 0.207 0.000 3.268 116 D HA 0.137 4.777 4.640 -0.000 0.000 0.173 116 D C 0.100 176.431 176.300 0.051 0.000 1.219 116 D CA 0.226 54.285 54.000 0.099 0.000 1.514 116 D CB 0.208 41.046 40.800 0.063 0.000 1.174 116 D HN -0.098 nan 8.370 nan 0.000 0.170 117 T N 1.157 115.705 114.554 -0.009 0.000 3.330 117 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 117 T C 0.863 175.544 174.700 -0.032 0.000 0.980 117 T CA -0.003 62.084 62.100 -0.023 0.000 0.920 117 T CB 0.006 68.848 68.868 -0.044 0.000 1.065 117 T HN 0.188 nan 8.240 nan 0.000 0.588 118 L N -1.256 119.975 121.223 0.014 0.000 5.308 118 L HA -0.213 4.127 4.340 -0.000 0.000 0.421 118 L C 0.692 177.567 176.870 0.008 0.000 0.927 118 L CA 1.426 56.306 54.840 0.065 0.000 1.529 118 L CB -1.283 40.813 42.059 0.063 0.000 1.599 118 L HN 0.376 nan 8.230 nan 0.000 0.629 119 K N 0.671 120.953 120.400 -0.197 0.000 2.278 119 K HA 0.435 4.755 4.320 -0.000 0.000 0.289 119 K C -1.033 175.238 176.600 -0.549 0.000 1.080 119 K CA 0.071 56.205 56.287 -0.256 0.000 0.934 119 K CB 0.153 32.522 32.500 -0.218 0.000 1.093 119 K HN 0.060 nan 8.250 nan 0.000 0.459 120 Y N 0.673 120.991 120.300 0.031 0.000 2.479 120 Y HA 0.244 4.794 4.550 -0.000 0.000 0.338 120 Y C -0.389 175.517 175.900 0.009 0.000 1.055 120 Y CA -1.114 57.000 58.100 0.024 0.000 1.023 120 Y CB 2.048 40.528 38.460 0.033 0.000 1.287 120 Y HN 0.447 nan 8.280 nan 0.000 0.447 121 D N 1.760 122.258 120.400 0.163 0.000 2.646 121 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 121 D C -1.130 175.214 176.300 0.073 0.000 1.099 121 D CA -0.591 53.455 54.000 0.078 0.000 0.849 121 D CB 1.885 42.707 40.800 0.037 0.000 1.448 121 D HN 0.437 nan 8.370 nan 0.000 0.489 122 N N 0.456 119.177 118.700 0.036 0.000 2.421 122 N HA 0.297 5.037 4.740 -0.000 0.000 0.285 122 N C -0.781 174.738 175.510 0.016 0.000 1.027 122 N CA -0.381 52.689 53.050 0.034 0.000 0.918 122 N CB 2.139 40.643 38.487 0.029 0.000 1.152 122 N HN 0.098 nan 8.380 nan 0.000 0.485 123 V N 3.143 123.072 119.914 0.025 0.000 2.481 123 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 123 V C 1.293 177.386 176.094 -0.001 0.000 1.042 123 V CA -0.446 61.862 62.300 0.012 0.000 0.928 123 V CB 1.122 32.958 31.823 0.021 0.000 0.986 123 V HN 0.652 nan 8.190 nan 0.000 0.462 124 R N 3.441 123.929 120.500 -0.019 0.000 2.307 124 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 124 R C 1.979 178.257 176.300 -0.036 0.000 1.000 124 R CA 0.854 56.928 56.100 -0.043 0.000 1.023 124 R CB -0.149 30.123 30.300 -0.047 0.000 0.908 124 R HN 0.969 nan 8.270 nan 0.000 0.473 125 G N 0.715 109.508 108.800 -0.011 0.000 2.462 125 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 125 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 125 G C 1.088 175.996 174.900 0.012 0.000 1.121 125 G CA 0.760 45.860 45.100 0.000 0.000 0.758 125 G HN 0.202 nan 8.290 nan 0.000 0.559 126 I N -0.788 119.797 120.570 0.025 0.000 4.154 126 I HA 0.338 4.508 4.170 -0.000 0.000 0.334 126 I C 1.291 177.395 176.117 -0.021 0.000 1.371 126 I CA -0.193 61.151 61.300 0.073 0.000 1.110 126 I CB 0.417 38.510 38.000 0.155 0.000 1.085 126 I HN 0.073 nan 8.210 nan 0.000 0.398 127 I N -1.475 119.025 120.570 -0.116 0.000 4.205 127 I HA -0.404 3.766 4.170 -0.000 0.000 0.094 127 I C 0.446 176.390 176.117 -0.288 0.000 0.521 127 I CA 1.125 62.255 61.300 -0.283 0.000 1.179 127 I CB -1.374 36.339 38.000 -0.480 0.000 1.046 127 I HN 0.011 nan 8.210 nan 0.000 0.179 128 F N 1.439 121.393 119.950 0.006 0.000 2.399 128 F HA 0.492 5.019 4.527 -0.000 0.000 0.313 128 F C 1.508 177.315 175.800 0.011 0.000 1.202 128 F CA 0.281 58.286 58.000 0.009 0.000 1.192 128 F CB 0.187 39.193 39.000 0.009 0.000 1.256 128 F HN -0.046 nan 8.300 nan 0.000 0.558 129 G N 0.603 109.541 108.800 0.229 0.000 2.333 129 G HA2 0.458 4.418 3.960 -0.000 0.000 0.290 129 G HA3 0.458 4.418 3.960 -0.000 0.000 0.290 129 G C -1.119 173.836 174.900 0.091 0.000 1.150 129 G CA -0.464 44.709 45.100 0.122 0.000 0.895 129 G HN 0.627 nan 8.290 nan 0.000 0.444 130 E N 1.903 122.145 120.200 0.070 0.000 2.216 130 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 130 E C -0.756 175.871 176.600 0.046 0.000 0.880 130 E CA -0.559 55.873 56.400 0.053 0.000 0.765 130 E CB 2.294 32.033 29.700 0.064 0.000 1.174 130 E HN 0.357 nan 8.360 nan 0.000 0.417 131 K N 1.787 122.186 120.400 -0.002 0.000 2.575 131 K HA 0.245 4.565 4.320 -0.000 0.000 0.236 131 K C -0.587 176.016 176.600 0.005 0.000 0.976 131 K CA -0.472 55.787 56.287 -0.048 0.000 0.985 131 K CB 1.506 33.769 32.500 -0.395 0.000 1.198 131 K HN 0.422 nan 8.250 nan 0.000 0.464 132 S N 2.954 118.753 115.700 0.165 0.000 3.447 132 S HA -0.193 4.277 4.470 -0.000 0.000 0.371 132 S C -0.202 174.440 174.600 0.070 0.000 0.951 132 S CA 1.206 59.503 58.200 0.162 0.000 1.269 132 S CB -1.119 62.265 63.200 0.306 0.000 0.919 132 S HN 0.843 nan 8.310 nan 0.000 0.516 133 K N -1.681 118.743 120.400 0.040 0.000 3.192 133 K HA -0.200 4.120 4.320 -0.000 0.000 0.278 133 K C -0.409 176.185 176.600 -0.009 0.000 1.164 133 K CA 1.161 57.457 56.287 0.014 0.000 0.816 133 K CB -0.925 31.583 32.500 0.013 0.000 1.256 133 K HN 0.566 nan 8.250 nan 0.000 0.497 134 K N 0.517 120.905 120.400 -0.020 0.000 2.513 134 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 134 K C -0.979 175.603 176.600 -0.031 0.000 0.939 134 K CA -0.722 55.542 56.287 -0.039 0.000 0.793 134 K CB 2.923 35.384 32.500 -0.066 0.000 1.241 134 K HN 0.018 nan 8.250 nan 0.000 0.431 135 V N 5.441 125.343 119.914 -0.021 0.000 2.439 135 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 135 V C -0.965 175.132 176.094 0.006 0.000 1.040 135 V CA 0.173 62.467 62.300 -0.011 0.000 1.002 135 V CB -0.098 31.711 31.823 -0.023 0.000 1.000 135 V HN 0.579 nan 8.190 nan 0.000 0.477 136 I N 7.310 127.888 120.570 0.013 0.000 2.641 136 I HA 0.492 4.662 4.170 -0.000 0.000 0.275 136 I C -0.173 175.978 176.117 0.056 0.000 1.129 136 I CA 0.038 61.357 61.300 0.032 0.000 1.094 136 I CB 1.296 39.307 38.000 0.018 0.000 1.232 136 I HN 0.834 nan 8.210 nan 0.000 0.503 137 Q N 2.867 122.701 119.800 0.057 0.000 2.781 137 Q HA 0.658 4.998 4.340 -0.000 0.000 0.364 137 Q C 0.114 176.162 176.000 0.080 0.000 0.717 137 Q CA -1.168 54.700 55.803 0.107 0.000 0.884 137 Q CB 0.968 29.795 28.738 0.149 0.000 1.208 137 Q HN 0.065 nan 8.270 nan 0.000 0.502 138 K N -0.776 119.698 120.400 0.124 0.000 1.824 138 K HA -0.229 4.091 4.320 -0.000 0.000 0.120 138 K C 0.038 176.692 176.600 0.089 0.000 1.268 138 K CA 1.768 58.101 56.287 0.078 0.000 0.420 138 K CB -1.597 30.861 32.500 -0.070 0.000 0.586 138 K HN 0.976 nan 8.250 nan 0.000 0.907 139 G N 1.463 110.291 108.800 0.048 0.000 4.904 139 G HA2 0.354 4.314 3.960 -0.000 0.000 0.265 139 G HA3 0.354 4.314 3.960 -0.000 0.000 0.265 139 G C -1.154 173.767 174.900 0.036 0.000 1.227 139 G CA -0.301 44.830 45.100 0.050 0.000 0.926 139 G HN 0.317 nan 8.290 nan 0.000 0.581 140 D N 0.901 121.322 120.400 0.035 0.000 2.360 140 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 140 D C 0.666 176.987 176.300 0.034 0.000 1.184 140 D CA 0.159 54.177 54.000 0.030 0.000 0.930 140 D CB 1.001 41.820 40.800 0.032 0.000 1.161 140 D HN -0.051 nan 8.370 nan 0.000 0.447 141 K N 0.397 120.817 120.400 0.034 0.000 2.451 141 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 141 K C -0.699 175.921 176.600 0.033 0.000 1.020 141 K CA -0.030 56.277 56.287 0.034 0.000 1.008 141 K CB 0.982 33.504 32.500 0.036 0.000 0.917 141 K HN 0.117 nan 8.250 nan 0.000 0.478 142 V N 3.657 123.585 119.914 0.024 0.000 3.049 142 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 142 V C -1.203 174.888 176.094 -0.005 0.000 1.148 142 V CA -0.891 61.413 62.300 0.006 0.000 0.990 142 V CB 2.434 34.258 31.823 0.001 0.000 1.039 142 V HN 0.749 nan 8.190 nan 0.000 0.430 143 R N 2.563 123.044 120.500 -0.031 0.000 2.621 143 R HA 0.901 5.241 4.340 -0.000 0.000 0.292 143 R C -1.022 175.242 176.300 -0.060 0.000 0.969 143 R CA -0.283 55.797 56.100 -0.032 0.000 0.887 143 R CB 2.119 32.404 30.300 -0.025 0.000 1.180 143 R HN 0.950 nan 8.270 nan 0.000 0.450 144 A N 2.454 125.250 122.820 -0.041 0.000 2.610 144 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 144 A C -1.361 176.204 177.584 -0.031 0.000 1.086 144 A CA -0.905 51.102 52.037 -0.049 0.000 0.677 144 A CB 1.582 20.549 19.000 -0.054 0.000 1.278 144 A HN 0.678 nan 8.150 nan 0.000 0.414 145 R N 0.190 120.671 120.500 -0.032 0.000 2.393 145 R HA 0.543 4.883 4.340 -0.000 0.000 0.310 145 R C -0.357 175.928 176.300 -0.026 0.000 0.968 145 R CA -0.642 55.443 56.100 -0.024 0.000 0.867 145 R CB 2.062 32.350 30.300 -0.019 0.000 1.124 145 R HN 0.620 nan 8.270 nan 0.000 0.450 146 V N 5.003 124.902 119.914 -0.024 0.000 2.740 146 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 146 V C 0.620 176.700 176.094 -0.024 0.000 1.054 146 V CA 0.441 62.726 62.300 -0.025 0.000 1.106 146 V CB 0.378 32.187 31.823 -0.023 0.000 0.957 146 V HN 0.716 nan 8.190 nan 0.000 0.486 147 I N 4.077 124.633 120.570 -0.024 0.000 3.393 147 I HA 0.178 4.348 4.170 -0.000 0.000 0.250 147 I C 1.141 177.245 176.117 -0.021 0.000 1.122 147 I CA 1.131 62.418 61.300 -0.021 0.000 1.484 147 I CB -0.306 37.683 38.000 -0.019 0.000 1.468 147 I HN 0.783 nan 8.210 nan 0.000 0.461 148 S N 0.916 116.604 115.700 -0.021 0.000 2.681 148 S HA 0.710 5.179 4.470 -0.000 0.000 0.299 148 S C -0.514 174.075 174.600 -0.018 0.000 1.113 148 S CA -0.521 57.668 58.200 -0.019 0.000 1.013 148 S CB 2.664 65.853 63.200 -0.019 0.000 1.076 148 S HN 0.036 nan 8.310 nan 0.000 0.534 149 V N -0.172 119.733 119.914 -0.015 0.000 2.932 149 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 149 V C -1.419 174.671 176.094 -0.007 0.000 1.147 149 V CA -0.176 62.118 62.300 -0.010 0.000 0.951 149 V CB 1.736 33.552 31.823 -0.012 0.000 1.031 149 V HN 1.608 nan 8.190 nan 0.000 0.426 150 A N 4.202 127.021 122.820 -0.002 0.000 2.429 150 A HA 0.922 5.242 4.320 -0.000 0.000 0.289 150 A C -0.629 176.959 177.584 0.005 0.000 1.043 150 A CA 0.111 52.148 52.037 0.000 0.000 0.722 150 A CB 1.827 20.826 19.000 -0.002 0.000 1.243 150 A HN 1.869 nan 8.150 nan 0.000 0.415 151 S N 1.075 116.779 115.700 0.007 0.000 2.614 151 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 151 S C -0.458 174.148 174.600 0.010 0.000 1.161 151 S CA -0.459 57.748 58.200 0.012 0.000 0.969 151 S CB 1.209 64.421 63.200 0.020 0.000 1.059 151 S HN 0.838 nan 8.310 nan 0.000 0.482 152 T N 2.869 117.429 114.554 0.009 0.000 2.794 152 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 152 T C 0.440 175.147 174.700 0.011 0.000 0.949 152 T CA -0.445 61.660 62.100 0.008 0.000 1.101 152 T CB 1.200 70.071 68.868 0.005 0.000 0.905 152 T HN 0.817 nan 8.240 nan 0.000 0.516 158 P HA 0.622 nan 4.420 nan 0.000 0.294 158 P C -0.977 176.327 177.300 0.006 0.000 1.294 158 P CA -0.546 62.561 63.100 0.011 0.000 0.827 158 P CB 1.569 33.280 31.700 0.019 0.000 0.992 159 R N 2.246 122.749 120.500 0.006 0.000 2.673 159 R HA 0.624 4.964 4.340 -0.000 0.000 0.281 159 R C -1.010 175.285 176.300 -0.009 0.000 0.991 159 R CA -0.837 55.260 56.100 -0.005 0.000 0.896 159 R CB 1.763 32.057 30.300 -0.009 0.000 1.201 159 R HN 0.389 nan 8.270 nan 0.000 0.457 160 I N 2.037 122.591 120.570 -0.025 0.000 2.436 160 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 160 I C -0.528 175.552 176.117 -0.061 0.000 1.010 160 I CA -0.724 60.560 61.300 -0.027 0.000 1.098 160 I CB 1.786 39.783 38.000 -0.005 0.000 1.266 160 I HN 0.698 nan 8.210 nan 0.000 0.434 161 A N 7.824 130.614 122.820 -0.049 0.000 2.323 161 A HA 0.766 5.086 4.320 -0.000 0.000 0.305 161 A C -0.605 176.953 177.584 -0.045 0.000 1.275 161 A CA -0.374 51.629 52.037 -0.057 0.000 0.804 161 A CB 0.469 19.444 19.000 -0.041 0.000 1.152 161 A HN 0.530 nan 8.150 nan 0.000 0.487 162 L N 1.135 122.325 121.223 -0.055 0.000 2.440 162 L HA 0.847 5.187 4.340 -0.000 0.000 0.262 162 L C 0.571 177.422 176.870 -0.032 0.000 1.072 162 L CA -0.136 54.678 54.840 -0.043 0.000 0.798 162 L CB 1.229 43.257 42.059 -0.051 0.000 1.307 162 L HN 0.586 nan 8.230 nan 0.000 0.475 163 T N 0.138 114.671 114.554 -0.035 0.000 2.889 163 T HA 0.621 4.971 4.350 -0.000 0.000 0.315 163 T C -0.868 173.796 174.700 -0.060 0.000 1.291 163 T CA -0.518 61.563 62.100 -0.032 0.000 1.028 163 T CB 1.553 70.409 68.868 -0.021 0.000 1.235 163 T HN 0.402 nan 8.240 nan 0.000 0.491 164 M N 2.356 121.909 119.600 -0.078 0.000 1.960 164 M HA 0.434 4.914 4.480 -0.000 0.000 0.271 164 M C 0.803 177.019 176.300 -0.139 0.000 0.862 164 M CA -0.520 54.691 55.300 -0.148 0.000 0.854 164 M CB 1.661 34.121 32.600 -0.233 0.000 1.575 164 M HN 0.388 nan 8.290 nan 0.000 0.375 165 R N 0.115 120.555 120.500 -0.100 0.000 2.287 165 R HA 0.257 4.597 4.340 -0.000 0.000 0.197 165 R C 0.166 176.419 176.300 -0.079 0.000 0.900 165 R CA 0.424 56.485 56.100 -0.064 0.000 1.052 165 R CB 0.832 31.119 30.300 -0.022 0.000 1.117 165 R HN 0.613 nan 8.270 nan 0.000 0.568 166 Q N 1.276 121.018 119.800 -0.097 0.000 2.235 166 Q HA 0.173 4.513 4.340 -0.000 0.000 0.250 166 Q C -1.813 174.037 176.000 -0.250 0.000 0.909 166 Q CA -1.927 53.804 55.803 -0.120 0.000 0.910 166 Q CB 1.436 30.174 28.738 0.000 0.000 1.223 166 Q HN -0.023 nan 8.270 nan 0.000 0.432 167 P HA -0.167 nan 4.420 nan 0.000 0.234 167 P C -0.151 177.023 177.300 -0.210 0.000 1.162 167 P CA 1.373 64.362 63.100 -0.183 0.000 0.759 167 P CB 0.077 31.669 31.700 -0.179 0.000 0.813 168 Y N -1.150 119.137 120.300 -0.022 0.000 2.482 168 Y HA 0.227 4.777 4.550 -0.000 0.000 0.270 168 Y C 1.054 176.889 175.900 -0.107 0.000 1.152 168 Y CA -0.242 57.847 58.100 -0.018 0.000 1.292 168 Y CB -0.296 38.159 38.460 -0.008 0.000 1.070 168 Y HN -0.167 nan 8.280 nan 0.000 0.528 169 L N -0.585 120.537 121.223 -0.168 0.000 2.346 169 L HA 0.806 5.146 4.340 -0.000 0.000 0.276 169 L C 0.579 177.121 176.870 -0.547 0.000 1.006 169 L CA 0.090 54.782 54.840 -0.247 0.000 0.817 169 L CB 1.779 43.727 42.059 -0.185 0.000 1.272 169 L HN 0.205 nan 8.230 nan 0.000 0.421 170 G N 1.603 110.181 108.800 -0.370 0.000 2.295 170 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.155 170 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.155 170 G C -0.921 173.897 174.900 -0.136 0.000 1.307 170 G CA -0.898 43.949 45.100 -0.422 0.000 1.140 170 G HN 0.396 nan 8.290 nan 0.000 0.470 171 K N -0.395 120.007 120.400 0.004 0.000 2.187 171 K HA 0.414 4.734 4.320 -0.000 0.000 0.247 171 K C 1.107 177.796 176.600 0.148 0.000 1.019 171 K CA -0.350 56.013 56.287 0.127 0.000 0.893 171 K CB 0.660 33.291 32.500 0.219 0.000 1.025 171 K HN 0.211 nan 8.250 nan 0.000 0.500 172 L N 1.495 122.785 121.223 0.112 0.000 2.446 172 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 172 L C 1.798 178.736 176.870 0.114 0.000 1.116 172 L CA 1.365 56.268 54.840 0.104 0.000 0.844 172 L CB -0.167 41.931 42.059 0.067 0.000 0.970 172 L HN 0.628 nan 8.230 nan 0.000 0.457 173 E N -1.898 118.372 120.200 0.116 0.000 2.208 173 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 173 E C 1.783 178.449 176.600 0.111 0.000 0.988 173 E CA 0.741 57.193 56.400 0.087 0.000 0.828 173 E CB -0.093 29.642 29.700 0.059 0.000 0.763 173 E HN 0.512 nan 8.360 nan 0.000 0.478 174 W N 1.144 122.442 121.300 -0.003 0.000 2.354 174 W HA -0.193 4.467 4.660 -0.000 0.000 0.315 174 W C 1.951 178.471 176.519 0.003 0.000 1.206 174 W CA 0.973 58.315 57.345 -0.005 0.000 1.290 174 W CB 0.031 29.488 29.460 -0.005 0.000 1.152 174 W HN -0.000 nan 8.180 nan 0.000 0.489 175 I N -0.848 119.928 120.570 0.343 0.000 2.193 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 175 I C 2.450 178.645 176.117 0.130 0.000 1.084 175 I CA 2.007 63.454 61.300 0.245 0.000 1.365 175 I CB -2.070 36.050 38.000 0.200 0.000 1.064 175 I HN -0.030 nan 8.210 nan 0.000 0.410 176 T N 0.879 115.490 114.554 0.095 0.000 2.803 176 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 176 T C 1.121 175.834 174.700 0.022 0.000 1.052 176 T CA 1.237 63.368 62.100 0.053 0.000 1.136 176 T CB 0.046 68.940 68.868 0.042 0.000 0.864 176 T HN 0.360 nan 8.240 nan 0.000 0.467 177 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 177 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 177 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 177 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481