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 1mjw_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VNRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 L N 1.146 122.360 121.223 -0.015 0.000 2.127 2 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 2 L C 2.246 179.107 176.870 -0.016 0.000 1.089 2 L CA 1.421 56.247 54.840 -0.024 0.000 0.757 2 L CB -0.738 41.324 42.059 0.005 0.000 0.899 2 L HN 0.661 nan 8.230 nan 0.000 0.434 3 L N -0.393 120.834 121.223 0.006 0.000 2.351 3 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 3 L C 1.471 178.336 176.870 -0.008 0.000 1.127 3 L CA 0.874 55.716 54.840 0.004 0.000 0.786 3 L CB -0.632 41.441 42.059 0.024 0.000 0.914 3 L HN 0.419 nan 8.230 nan 0.000 0.443 4 N N -0.586 118.115 118.700 0.002 0.000 2.230 4 N HA 0.099 4.839 4.740 -0.000 0.000 0.202 4 N C 0.169 175.691 175.510 0.020 0.000 1.119 4 N CA 0.064 53.142 53.050 0.047 0.000 0.851 4 N CB 0.720 39.231 38.487 0.041 0.000 0.990 4 N HN 0.049 nan 8.380 nan 0.000 0.497 5 V N 3.124 122.995 119.914 -0.070 0.000 2.740 5 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 5 V C -1.902 174.197 176.094 0.007 0.000 1.054 5 V CA -1.029 61.213 62.300 -0.096 0.000 1.106 5 V CB 0.412 32.124 31.823 -0.184 0.000 0.957 5 V HN 0.007 nan 8.190 nan 0.000 0.486 6 P HA 0.141 nan 4.420 nan 0.000 0.269 6 P C 0.514 177.990 177.300 0.293 0.000 1.209 6 P CA -0.026 63.249 63.100 0.292 0.000 0.776 6 P CB 0.695 32.571 31.700 0.293 0.000 0.876 7 A N 2.469 125.461 122.820 0.286 0.000 1.978 7 A HA 0.193 4.513 4.320 -0.000 0.000 0.220 7 A C 1.080 178.676 177.584 0.020 0.000 1.170 7 A CA 1.938 54.057 52.037 0.136 0.000 0.636 7 A CB -1.125 17.905 19.000 0.051 0.000 0.810 7 A HN 0.714 nan 8.150 nan 0.000 0.448 8 G N -2.800 105.971 108.800 -0.049 0.000 2.442 8 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 8 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 8 G C -0.004 174.723 174.900 -0.288 0.000 1.564 8 G CA -0.117 44.790 45.100 -0.321 0.000 0.828 8 G HN -0.009 nan 8.290 nan 0.000 0.571 9 K N -0.818 119.325 120.400 -0.428 0.000 2.148 9 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 9 K C 0.074 176.577 176.600 -0.162 0.000 1.050 9 K CA 1.380 57.533 56.287 -0.222 0.000 0.942 9 K CB 0.243 32.599 32.500 -0.240 0.000 0.724 9 K HN 0.386 nan 8.250 nan 0.000 0.446 10 D N 0.114 120.406 120.400 -0.180 0.000 3.036 10 D HA 0.092 4.732 4.640 -0.000 0.000 0.244 10 D C -1.445 174.766 176.300 -0.147 0.000 1.337 10 D CA -0.349 53.572 54.000 -0.131 0.000 0.829 10 D CB 0.057 40.805 40.800 -0.087 0.000 1.478 10 D HN -0.198 nan 8.370 nan 0.000 0.570 11 L N 2.738 123.840 121.223 -0.201 0.000 2.485 11 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 11 L C -0.986 175.797 176.870 -0.145 0.000 1.207 11 L CA -0.593 54.117 54.840 -0.218 0.000 0.855 11 L CB 0.534 42.358 42.059 -0.392 0.000 1.114 11 L HN 0.271 nan 8.230 nan 0.000 0.485 12 P HA 0.069 nan 4.420 nan 0.000 0.262 12 P C 0.247 177.504 177.300 -0.071 0.000 1.304 12 P CA 0.150 63.195 63.100 -0.092 0.000 0.859 12 P CB 0.596 32.266 31.700 -0.050 0.000 1.310 13 E N 0.326 120.487 120.200 -0.065 0.000 2.216 13 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 13 E C 0.232 176.806 176.600 -0.043 0.000 0.988 13 E CA 0.980 57.352 56.400 -0.046 0.000 0.834 13 E CB 0.061 29.740 29.700 -0.034 0.000 0.772 13 E HN 0.271 nan 8.360 nan 0.000 0.479 14 D N 0.425 120.780 120.400 -0.074 0.000 2.402 14 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 14 D C -0.668 175.500 176.300 -0.219 0.000 1.294 14 D CA -0.424 53.526 54.000 -0.084 0.000 0.948 14 D CB 0.409 41.168 40.800 -0.069 0.000 1.202 14 D HN -0.012 nan 8.370 nan 0.000 0.561 15 I N -0.784 119.651 120.570 -0.224 0.000 3.002 15 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 15 I C -1.316 174.618 176.117 -0.305 0.000 1.087 15 I CA -0.998 60.150 61.300 -0.253 0.000 1.017 15 I CB 1.989 39.913 38.000 -0.128 0.000 1.226 15 I HN -0.018 nan 8.210 nan 0.000 0.443 16 Y N 2.516 122.765 120.300 -0.085 0.000 2.360 16 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 16 Y C -0.117 175.697 175.900 -0.144 0.000 1.039 16 Y CA -1.025 57.011 58.100 -0.106 0.000 1.109 16 Y CB 2.076 40.470 38.460 -0.111 0.000 1.201 16 Y HN 0.272 nan 8.280 nan 0.000 0.458 17 V N 4.248 124.167 119.914 0.008 0.000 2.417 17 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 17 V C -0.445 175.512 176.094 -0.229 0.000 1.024 17 V CA -1.056 61.163 62.300 -0.135 0.000 0.861 17 V CB 1.578 33.337 31.823 -0.108 0.000 0.985 17 V HN 0.499 nan 8.190 nan 0.000 0.436 18 V N 6.049 125.684 119.914 -0.465 0.000 2.408 18 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 18 V C 0.246 176.130 176.094 -0.351 0.000 1.047 18 V CA -0.417 61.590 62.300 -0.489 0.000 0.937 18 V CB 1.139 32.446 31.823 -0.861 0.000 0.999 18 V HN 0.549 nan 8.190 nan 0.000 0.472 19 I N 4.913 125.374 120.570 -0.181 0.000 2.416 19 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 19 I C 1.229 177.329 176.117 -0.029 0.000 1.051 19 I CA 0.458 61.702 61.300 -0.093 0.000 1.375 19 I CB 0.909 38.874 38.000 -0.058 0.000 1.407 19 I HN 0.759 nan 8.210 nan 0.000 0.516 20 E N 5.427 125.647 120.200 0.033 0.000 2.201 20 E HA 0.269 4.619 4.350 -0.000 0.000 0.193 20 E C -0.078 176.605 176.600 0.138 0.000 0.957 20 E CA 0.607 57.078 56.400 0.118 0.000 0.858 20 E CB 0.685 30.508 29.700 0.204 0.000 0.816 20 E HN 0.479 nan 8.360 nan 0.000 0.475 21 I N 2.333 122.957 120.570 0.089 0.000 2.499 21 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 21 I C -2.598 173.526 176.117 0.013 0.000 1.048 21 I CA -2.713 58.611 61.300 0.039 0.000 1.062 21 I CB 2.181 40.030 38.000 -0.251 0.000 1.238 21 I HN -0.213 nan 8.210 nan 0.000 0.426 22 P HA 0.200 nan 4.420 nan 0.000 0.274 22 P C -0.548 176.799 177.300 0.078 0.000 1.237 22 P CA -0.392 62.744 63.100 0.061 0.000 0.793 22 P CB 0.719 32.460 31.700 0.068 0.000 0.977 23 A N 2.066 124.937 122.820 0.085 0.000 2.425 23 A HA 0.227 4.547 4.320 -0.000 0.000 0.249 23 A C 0.908 178.543 177.584 0.084 0.000 1.084 23 A CA 0.095 52.202 52.037 0.117 0.000 0.781 23 A CB -0.975 18.084 19.000 0.099 0.000 1.019 23 A HN 0.729 nan 8.150 nan 0.000 0.490 24 N N -1.029 117.742 118.700 0.119 0.000 2.725 24 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 24 N C -0.154 175.276 175.510 -0.133 0.000 1.031 24 N CA 1.071 53.981 53.050 -0.232 0.000 0.720 24 N CB -1.345 36.943 38.487 -0.333 0.000 0.930 24 N HN 1.235 nan 8.380 nan 0.000 0.543 25 A N -0.160 122.689 122.820 0.048 0.000 2.261 25 A HA 0.573 4.893 4.320 -0.000 0.000 0.323 25 A C 0.030 177.683 177.584 0.116 0.000 1.107 25 A CA -0.477 51.607 52.037 0.079 0.000 0.883 25 A CB 0.493 19.570 19.000 0.129 0.000 1.251 25 A HN 0.343 nan 8.150 nan 0.000 0.502 26 D N 0.989 121.458 120.400 0.116 0.000 2.443 26 D HA 0.179 4.819 4.640 -0.000 0.000 0.234 26 D C -2.002 174.404 176.300 0.176 0.000 1.172 26 D CA -0.256 53.829 54.000 0.141 0.000 0.878 26 D CB 0.176 41.057 40.800 0.136 0.000 1.204 26 D HN 0.216 nan 8.370 nan 0.000 0.453 27 P HA 0.200 nan 4.420 nan 0.000 0.226 27 P C -0.401 176.993 177.300 0.157 0.000 1.783 27 P CA 0.035 63.266 63.100 0.217 0.000 0.980 27 P CB -0.466 31.365 31.700 0.218 0.000 1.967 28 I N 1.114 121.703 120.570 0.032 0.000 2.339 28 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 28 I C 0.831 176.746 176.117 -0.338 0.000 0.994 28 I CA -0.809 60.332 61.300 -0.266 0.000 1.191 28 I CB 1.735 39.443 38.000 -0.486 0.000 1.343 28 I HN -0.210 nan 8.210 nan 0.000 0.458 29 K N 7.148 127.375 120.400 -0.287 0.000 2.231 29 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 29 K C -1.145 175.337 176.600 -0.197 0.000 1.105 29 K CA -0.316 55.900 56.287 -0.120 0.000 0.931 29 K CB 0.121 32.645 32.500 0.039 0.000 1.296 29 K HN 0.315 nan 8.250 nan 0.000 0.446 30 Y N 1.657 121.967 120.300 0.018 0.000 2.300 30 Y HA 0.173 4.723 4.550 0.000 0.000 0.328 30 Y C 0.991 176.940 175.900 0.081 0.000 1.270 30 Y CA -0.183 57.940 58.100 0.037 0.000 1.352 30 Y CB 0.869 39.351 38.460 0.037 0.000 1.286 30 Y HN 0.527 nan 8.280 nan 0.000 0.536 31 E N 1.214 121.583 120.200 0.282 0.000 2.390 31 E HA 0.423 4.773 4.350 -0.000 0.000 0.277 31 E C -1.846 174.845 176.600 0.151 0.000 0.939 31 E CA -0.866 55.642 56.400 0.178 0.000 0.769 31 E CB 1.615 31.373 29.700 0.097 0.000 1.251 31 E HN 0.361 nan 8.360 nan 0.000 0.450 32 I N 2.503 123.125 120.570 0.086 0.000 2.371 32 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 32 I C 0.053 176.115 176.117 -0.091 0.000 1.028 32 I CA -0.273 61.066 61.300 0.065 0.000 1.345 32 I CB 0.503 38.589 38.000 0.144 0.000 1.407 32 I HN 0.728 nan 8.210 nan 0.000 0.501 33 D N 6.233 126.547 120.400 -0.143 0.000 2.383 33 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 33 D C 0.941 177.123 176.300 -0.197 0.000 1.166 33 D CA 0.026 53.816 54.000 -0.351 0.000 0.879 33 D CB 1.028 41.428 40.800 -0.666 0.000 1.164 33 D HN 0.193 nan 8.370 nan 0.000 0.462 34 K N 3.076 123.356 120.400 -0.201 0.000 2.296 34 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 34 K C 1.403 177.951 176.600 -0.087 0.000 1.048 34 K CA 0.657 56.864 56.287 -0.133 0.000 0.966 34 K CB 0.071 32.487 32.500 -0.140 0.000 0.754 34 K HN 0.545 nan 8.250 nan 0.000 0.466 35 E N 0.660 120.798 120.200 -0.103 0.000 2.016 35 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 35 E C 1.918 178.504 176.600 -0.025 0.000 0.985 35 E CA 1.615 57.980 56.400 -0.058 0.000 0.802 35 E CB -0.292 29.371 29.700 -0.062 0.000 0.762 35 E HN 0.305 nan 8.360 nan 0.000 0.448 36 S N -0.988 114.704 115.700 -0.015 0.000 2.503 36 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 36 S C 1.721 176.349 174.600 0.046 0.000 0.999 36 S CA 0.645 58.872 58.200 0.045 0.000 0.914 36 S CB 0.499 63.775 63.200 0.128 0.000 0.782 36 S HN 0.404 nan 8.310 nan 0.000 0.520 37 G N 1.219 110.037 108.800 0.029 0.000 2.179 37 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 37 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 37 G C 0.260 175.209 174.900 0.080 0.000 0.977 37 G CA 0.062 45.189 45.100 0.045 0.000 0.641 37 G HN 1.226 nan 8.290 nan 0.000 0.533 38 A N -0.340 122.566 122.820 0.144 0.000 2.322 38 A HA 0.765 5.085 4.320 -0.000 0.000 0.269 38 A C 0.310 178.046 177.584 0.253 0.000 1.094 38 A CA -0.205 51.949 52.037 0.195 0.000 0.807 38 A CB 0.884 20.053 19.000 0.281 0.000 1.047 38 A HN 1.329 nan 8.150 nan 0.000 0.487 39 L N 1.874 123.194 121.223 0.162 0.000 2.369 39 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 39 L C -1.173 175.880 176.870 0.304 0.000 1.108 39 L CA 0.511 55.456 54.840 0.175 0.000 0.852 39 L CB -0.557 41.482 42.059 -0.035 0.000 1.169 39 L HN 0.498 nan 8.230 nan 0.000 0.452 40 F N 3.954 123.965 119.950 0.102 0.000 2.458 40 F HA 0.424 4.951 4.527 -0.000 0.000 0.330 40 F C 0.075 175.974 175.800 0.165 0.000 1.082 40 F CA -0.828 57.236 58.000 0.106 0.000 0.995 40 F CB 1.620 40.652 39.000 0.053 0.000 1.170 40 F HN 0.025 nan 8.300 nan 0.000 0.478 41 V N 3.509 123.539 119.914 0.193 0.000 2.439 41 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 41 V C 0.814 176.898 176.094 -0.017 0.000 1.040 41 V CA -0.010 62.271 62.300 -0.032 0.000 1.002 41 V CB 0.476 32.158 31.823 -0.235 0.000 1.000 41 V HN 0.855 nan 8.190 nan 0.000 0.477 42 N N 4.603 123.277 118.700 -0.042 0.000 2.251 42 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 42 N C 0.648 176.118 175.510 -0.066 0.000 1.019 42 N CA 0.641 53.691 53.050 0.001 0.000 0.862 42 N CB 0.339 38.845 38.487 0.032 0.000 0.992 42 N HN 0.829 nan 8.380 nan 0.000 0.429 43 R N -2.119 118.277 120.500 -0.174 0.000 2.752 43 R HA 0.203 4.543 4.340 -0.000 0.000 0.277 43 R C -1.665 174.435 176.300 -0.334 0.000 1.024 43 R CA -0.788 55.201 56.100 -0.185 0.000 0.866 43 R CB 0.061 30.347 30.300 -0.024 0.000 1.278 43 R HN -0.120 nan 8.270 nan 0.000 0.473 44 F N 1.616 121.561 119.950 -0.007 0.000 2.405 44 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 44 F C 0.782 176.593 175.800 0.018 0.000 1.121 44 F CA -0.733 57.264 58.000 -0.005 0.000 1.112 44 F CB 1.553 40.550 39.000 -0.005 0.000 1.126 44 F HN 0.201 nan 8.300 nan 0.000 0.481 45 M N 2.056 121.762 119.600 0.177 0.000 2.240 45 M HA 0.105 4.585 4.480 -0.000 0.000 0.333 45 M C 1.116 177.485 176.300 0.115 0.000 1.110 45 M CA 0.161 55.540 55.300 0.132 0.000 1.173 45 M CB 0.880 33.584 32.600 0.173 0.000 1.458 45 M HN 0.730 nan 8.290 nan 0.000 0.458 46 S N -1.470 114.265 115.700 0.057 0.000 2.511 46 S HA 0.055 4.525 4.470 -0.000 0.000 0.214 46 S C 0.710 175.330 174.600 0.034 0.000 0.997 46 S CA -0.174 58.053 58.200 0.044 0.000 0.908 46 S CB -0.513 62.698 63.200 0.018 0.000 0.803 46 S HN 0.820 nan 8.310 nan 0.000 0.504 47 T N 0.461 115.031 114.554 0.027 0.000 2.899 47 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 47 T C 0.136 174.876 174.700 0.068 0.000 1.004 47 T CA -0.438 61.677 62.100 0.026 0.000 1.043 47 T CB 1.422 70.283 68.868 -0.011 0.000 1.013 47 T HN 0.246 nan 8.240 nan 0.000 0.518 48 A N 3.384 126.244 122.820 0.068 0.000 3.056 48 A HA 0.573 4.893 4.320 -0.000 0.000 0.274 48 A C 0.127 177.790 177.584 0.131 0.000 1.661 48 A CA -0.637 51.463 52.037 0.105 0.000 1.363 48 A CB -1.024 18.028 19.000 0.088 0.000 1.139 48 A HN 0.842 nan 8.150 nan 0.000 0.598 49 M N 1.055 120.752 119.600 0.161 0.000 2.593 49 M HA 0.697 5.177 4.480 -0.000 0.000 0.290 49 M C -1.000 175.460 176.300 0.267 0.000 1.244 49 M CA -0.595 54.792 55.300 0.144 0.000 0.857 49 M CB 2.443 35.106 32.600 0.104 0.000 1.738 49 M HN 0.575 nan 8.290 nan 0.000 0.461 50 F N -1.124 118.930 119.950 0.173 0.000 2.603 50 F HA 0.700 5.227 4.527 -0.000 0.000 0.317 50 F C -1.419 174.218 175.800 -0.272 0.000 1.066 50 F CA -1.398 56.647 58.000 0.076 0.000 0.941 50 F CB 0.527 39.572 39.000 0.074 0.000 1.291 50 F HN 0.358 nan 8.300 nan 0.000 0.472 51 Y N 2.226 122.361 120.300 -0.275 0.000 2.526 51 Y HA 0.243 4.793 4.550 -0.000 0.000 0.330 51 Y C -1.568 174.167 175.900 -0.275 0.000 1.156 51 Y CA -1.192 56.462 58.100 -0.743 0.000 1.419 51 Y CB 0.374 38.564 38.460 -0.450 0.000 1.250 51 Y HN 0.411 nan 8.280 nan 0.000 0.540 52 P HA 0.046 nan 4.420 nan 0.000 0.235 52 P C -0.377 176.977 177.300 0.089 0.000 1.177 52 P CA 0.704 63.803 63.100 -0.003 0.000 0.785 52 P CB 0.378 32.031 31.700 -0.078 0.000 0.885 53 C N -0.773 118.576 119.300 0.082 0.000 3.044 53 C HA 0.389 4.849 4.460 -0.000 0.000 0.315 53 C C 0.235 175.304 174.990 0.132 0.000 1.320 53 C CA -1.036 58.049 59.018 0.112 0.000 1.582 53 C CB 1.188 29.002 27.740 0.123 0.000 2.039 53 C HN 0.108 nan 8.230 nan 0.000 0.466 54 N N 0.628 119.388 118.700 0.099 0.000 2.479 54 N HA 0.177 4.917 4.740 -0.000 0.000 0.257 54 N C -1.185 174.412 175.510 0.144 0.000 1.232 54 N CA 0.304 53.407 53.050 0.088 0.000 0.920 54 N CB 0.496 39.010 38.487 0.044 0.000 1.105 54 N HN 0.746 nan 8.380 nan 0.000 0.444 55 Y N -0.517 119.747 120.300 -0.061 0.000 2.425 55 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 55 Y C 0.067 175.959 175.900 -0.013 0.000 0.969 55 Y CA -0.384 57.697 58.100 -0.031 0.000 1.052 55 Y CB 1.357 39.704 38.460 -0.189 0.000 1.215 55 Y HN 0.651 nan 8.280 nan 0.000 0.451 56 G N 3.017 111.494 108.800 -0.537 0.000 2.604 56 G HA2 0.396 4.356 3.960 -0.000 0.000 0.242 56 G HA3 0.396 4.356 3.960 -0.000 0.000 0.242 56 G C -2.058 172.662 174.900 -0.300 0.000 1.208 56 G CA -0.136 44.740 45.100 -0.373 0.000 0.912 56 G HN 0.899 nan 8.290 nan 0.000 0.502 57 Y N -1.311 118.848 120.300 -0.235 0.000 2.615 57 Y HA 0.819 5.369 4.550 0.000 0.000 0.341 57 Y C -0.937 174.911 175.900 -0.088 0.000 1.089 57 Y CA -1.729 56.273 58.100 -0.163 0.000 1.049 57 Y CB 1.104 39.484 38.460 -0.133 0.000 1.296 57 Y HN 0.491 nan 8.280 nan 0.000 0.470 58 I N 2.912 123.510 120.570 0.045 0.000 2.331 58 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 58 I C -0.197 176.005 176.117 0.142 0.000 0.998 58 I CA -0.497 60.807 61.300 0.007 0.000 1.267 58 I CB 1.030 39.057 38.000 0.045 0.000 1.386 58 I HN 0.638 nan 8.210 nan 0.000 0.476 59 N N 4.460 123.189 118.700 0.049 0.000 2.424 59 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 59 N C 0.280 175.851 175.510 0.100 0.000 1.250 59 N CA 0.358 53.456 53.050 0.079 0.000 0.946 59 N CB 0.309 38.685 38.487 -0.184 0.000 1.175 59 N HN 0.524 nan 8.380 nan 0.000 0.477 60 H N -2.032 117.151 119.070 0.189 0.000 2.862 60 H HA -0.145 4.411 4.556 -0.000 0.000 0.290 60 H C -0.494 174.951 175.328 0.195 0.000 1.211 60 H CA 1.198 57.347 56.048 0.169 0.000 1.140 60 H CB -2.477 27.427 29.762 0.238 0.000 1.341 60 H HN 0.646 nan 8.280 nan 0.000 0.392 61 T N -2.230 112.470 114.554 0.244 0.000 2.906 61 T HA 0.624 4.974 4.350 -0.000 0.000 0.295 61 T C -0.329 174.430 174.700 0.098 0.000 1.061 61 T CA -1.135 61.078 62.100 0.188 0.000 1.000 61 T CB 3.010 71.992 68.868 0.190 0.000 1.103 61 T HN 0.116 nan 8.240 nan 0.000 0.486 62 L N 2.689 123.947 121.223 0.059 0.000 2.446 62 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 62 L C 0.207 177.088 176.870 0.018 0.000 0.975 62 L CA -0.176 54.677 54.840 0.022 0.000 0.848 62 L CB 1.571 43.631 42.059 0.001 0.000 1.225 62 L HN 1.114 nan 8.230 nan 0.000 0.410 63 S N 4.264 119.972 115.700 0.013 0.000 2.671 63 S HA 0.338 4.808 4.470 -0.000 0.000 0.272 63 S C 1.044 175.642 174.600 -0.003 0.000 1.174 63 S CA -0.606 57.600 58.200 0.009 0.000 1.004 63 S CB 0.618 63.822 63.200 0.008 0.000 1.077 63 S HN 0.556 nan 8.310 nan 0.000 0.553 64 L N 1.532 122.752 121.223 -0.006 0.000 2.141 64 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 64 L C 1.893 178.753 176.870 -0.017 0.000 1.094 64 L CA 1.892 56.725 54.840 -0.011 0.000 0.763 64 L CB -1.757 40.295 42.059 -0.012 0.000 0.908 64 L HN 0.956 nan 8.230 nan 0.000 0.437 65 D N -1.276 119.112 120.400 -0.020 0.000 2.338 65 D HA 0.042 4.682 4.640 -0.000 0.000 0.239 65 D C 1.522 177.806 176.300 -0.026 0.000 1.095 65 D CA 0.784 54.768 54.000 -0.025 0.000 0.888 65 D CB -0.269 40.515 40.800 -0.027 0.000 0.899 65 D HN 0.332 nan 8.370 nan 0.000 0.525 66 G N -0.386 108.399 108.800 -0.024 0.000 2.205 66 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 66 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 66 G C -0.137 174.741 174.900 -0.036 0.000 0.980 66 G CA 0.388 45.471 45.100 -0.029 0.000 0.632 66 G HN 0.490 nan 8.290 nan 0.000 0.533 67 D N 0.635 121.015 120.400 -0.034 0.000 2.414 67 D HA 0.575 5.215 4.640 -0.000 0.000 0.241 67 D C -2.360 173.920 176.300 -0.034 0.000 1.008 67 D CA -1.538 52.430 54.000 -0.053 0.000 1.001 67 D CB 1.405 42.172 40.800 -0.055 0.000 1.277 67 D HN 0.029 nan 8.370 nan 0.000 0.538 68 P HA 0.001 nan 4.420 nan 0.000 0.269 68 P C -0.220 177.109 177.300 0.048 0.000 1.217 68 P CA -0.342 62.769 63.100 0.019 0.000 0.783 68 P CB 0.465 32.183 31.700 0.030 0.000 0.898 69 V N 2.339 122.300 119.914 0.078 0.000 2.599 69 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 69 V C 0.448 176.572 176.094 0.048 0.000 1.034 69 V CA 0.505 62.837 62.300 0.054 0.000 1.115 69 V CB -0.325 31.532 31.823 0.055 0.000 0.934 69 V HN 0.642 nan 8.190 nan 0.000 0.485 70 D N 4.650 125.060 120.400 0.017 0.000 2.181 70 D HA 0.620 5.260 4.640 -0.000 0.000 0.248 70 D C -0.614 175.656 176.300 -0.050 0.000 1.020 70 D CA -0.527 53.440 54.000 -0.054 0.000 0.891 70 D CB 1.863 42.625 40.800 -0.063 0.000 1.187 70 D HN 0.221 nan 8.370 nan 0.000 0.443 71 V N 0.620 120.450 119.914 -0.140 0.000 2.841 71 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 71 V C -0.395 175.713 176.094 0.023 0.000 1.090 71 V CA -0.958 61.321 62.300 -0.035 0.000 0.930 71 V CB 1.778 33.571 31.823 -0.049 0.000 1.014 71 V HN 0.481 nan 8.190 nan 0.000 0.425 72 L N 3.744 125.053 121.223 0.144 0.000 2.282 72 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 72 L C -0.622 176.305 176.870 0.094 0.000 1.033 72 L CA -0.460 54.501 54.840 0.202 0.000 0.807 72 L CB 1.740 43.974 42.059 0.292 0.000 1.209 72 L HN 0.431 nan 8.230 nan 0.000 0.423 73 V N 4.914 124.858 119.914 0.051 0.000 2.349 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 73 V C -2.108 173.964 176.094 -0.036 0.000 1.014 73 V CA -1.693 60.590 62.300 -0.028 0.000 0.826 73 V CB 1.451 33.245 31.823 -0.049 0.000 1.009 73 V HN 0.575 nan 8.190 nan 0.000 0.431 74 P HA 0.245 nan 4.420 nan 0.000 0.271 74 P C -0.266 176.934 177.300 -0.167 0.000 1.220 74 P CA 0.388 63.449 63.100 -0.066 0.000 0.768 74 P CB 0.965 32.655 31.700 -0.017 0.000 0.848 75 T N -0.208 114.341 114.554 -0.009 0.000 2.883 75 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 75 T C -1.936 172.828 174.700 0.107 0.000 1.117 75 T CA -1.680 60.452 62.100 0.053 0.000 1.006 75 T CB 1.114 70.014 68.868 0.053 0.000 1.191 75 T HN 0.117 nan 8.240 nan 0.000 0.508 76 P HA 0.108 nan 4.420 nan 0.000 0.219 76 P C -0.584 176.408 177.300 -0.514 0.000 1.150 76 P CA 0.895 63.897 63.100 -0.164 0.000 0.814 76 P CB -0.061 31.580 31.700 -0.099 0.000 0.787 77 Y N -1.307 119.036 120.300 0.072 0.000 2.512 77 Y HA 0.462 5.012 4.550 -0.000 0.000 0.348 77 Y C -2.325 173.597 175.900 0.037 0.000 0.990 77 Y CA -3.001 55.126 58.100 0.044 0.000 1.033 77 Y CB 0.823 39.303 38.460 0.033 0.000 1.259 77 Y HN -0.277 nan 8.280 nan 0.000 0.461 78 P HA 0.133 nan 4.420 nan 0.000 0.268 78 P C -0.619 176.738 177.300 0.095 0.000 1.205 78 P CA 0.149 63.311 63.100 0.103 0.000 0.771 78 P CB 0.615 32.362 31.700 0.079 0.000 0.858 79 L N 1.433 122.694 121.223 0.063 0.000 2.448 79 L HA 0.421 4.761 4.340 -0.000 0.000 0.258 79 L C 0.794 177.675 176.870 0.019 0.000 1.104 79 L CA -0.948 53.916 54.840 0.039 0.000 0.800 79 L CB 0.582 42.654 42.059 0.021 0.000 1.241 79 L HN 0.311 nan 8.230 nan 0.000 0.472 80 Q N 1.394 121.193 119.800 -0.002 0.000 2.259 80 Q HA 0.296 4.636 4.340 -0.000 0.000 0.249 80 Q C -2.445 173.530 176.000 -0.041 0.000 0.914 80 Q CA -1.509 54.281 55.803 -0.022 0.000 0.904 80 Q CB 1.274 29.994 28.738 -0.031 0.000 1.213 80 Q HN 0.124 nan 8.270 nan 0.000 0.428 81 P HA 0.094 nan 4.420 nan 0.000 0.265 81 P C 0.160 177.402 177.300 -0.098 0.000 1.193 81 P CA 1.132 64.173 63.100 -0.098 0.000 0.765 81 P CB 0.654 32.217 31.700 -0.229 0.000 0.823 82 G N 1.602 110.360 108.800 -0.070 0.000 2.213 82 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 82 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 82 G C 0.299 175.153 174.900 -0.076 0.000 0.991 82 G CA 0.265 45.325 45.100 -0.066 0.000 0.629 82 G HN 0.809 nan 8.290 nan 0.000 0.517 83 S N -0.607 115.048 115.700 -0.075 0.000 2.646 83 S HA 0.786 5.256 4.470 -0.000 0.000 0.276 83 S C -0.149 174.390 174.600 -0.101 0.000 1.222 83 S CA -0.314 57.839 58.200 -0.077 0.000 1.014 83 S CB 2.729 65.896 63.200 -0.054 0.000 0.991 83 S HN 1.021 nan 8.310 nan 0.000 0.533 84 V N 2.080 121.926 119.914 -0.112 0.000 2.495 84 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 84 V C -0.331 175.723 176.094 -0.067 0.000 1.031 84 V CA -0.694 61.526 62.300 -0.134 0.000 0.871 84 V CB 1.250 32.935 31.823 -0.229 0.000 0.988 84 V HN 0.941 nan 8.190 nan 0.000 0.432 85 I N 4.086 124.648 120.570 -0.014 0.000 2.569 85 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 85 I C 0.049 176.242 176.117 0.126 0.000 1.028 85 I CA -0.869 60.457 61.300 0.042 0.000 1.082 85 I CB 1.686 39.691 38.000 0.007 0.000 1.264 85 I HN 0.621 nan 8.210 nan 0.000 0.429 86 R N 6.477 127.066 120.500 0.148 0.000 2.267 86 R HA 0.523 4.863 4.340 -0.000 0.000 0.319 86 R C -1.535 174.805 176.300 0.066 0.000 1.067 86 R CA -0.141 56.015 56.100 0.094 0.000 0.936 86 R CB 0.506 30.827 30.300 0.035 0.000 1.006 86 R HN 0.714 nan 8.270 nan 0.000 0.452 87 C N 2.672 121.985 119.300 0.022 0.000 3.154 87 C HA 0.606 5.066 4.460 -0.000 0.000 0.312 87 C C -0.774 174.219 174.990 0.004 0.000 1.349 87 C CA -0.893 58.130 59.018 0.007 0.000 1.518 87 C CB 2.107 29.827 27.740 -0.034 0.000 1.934 87 C HN 0.907 nan 8.230 nan 0.000 0.462 88 R N 1.769 122.250 120.500 -0.032 0.000 2.561 88 R HA 0.548 4.888 4.340 -0.000 0.000 0.297 88 R C -3.017 173.257 176.300 -0.042 0.000 0.969 88 R CA -0.960 55.115 56.100 -0.041 0.000 0.879 88 R CB 2.040 32.297 30.300 -0.072 0.000 1.178 88 R HN 0.473 nan 8.270 nan 0.000 0.445 89 P HA 0.019 nan 4.420 nan 0.000 0.275 89 P C 0.211 177.506 177.300 -0.009 0.000 1.228 89 P CA -0.235 62.856 63.100 -0.015 0.000 0.786 89 P CB 1.495 33.189 31.700 -0.009 0.000 0.927 90 V N -1.171 118.750 119.914 0.010 0.000 3.380 90 V HA 0.626 4.746 4.120 -0.000 0.000 0.277 90 V C 0.398 176.519 176.094 0.044 0.000 1.590 90 V CA 0.627 62.931 62.300 0.007 0.000 1.019 90 V CB 0.208 32.021 31.823 -0.017 0.000 0.828 90 V HN 0.759 nan 8.190 nan 0.000 0.427 91 G N -0.689 108.163 108.800 0.086 0.000 2.349 91 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 91 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 91 G C -2.083 172.931 174.900 0.191 0.000 1.380 91 G CA 0.093 45.289 45.100 0.159 0.000 0.811 91 G HN 1.093 nan 8.290 nan 0.000 0.519 92 V N -0.103 119.948 119.914 0.228 0.000 2.777 92 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 92 V C -1.526 174.537 176.094 -0.052 0.000 1.112 92 V CA -0.869 61.485 62.300 0.090 0.000 0.917 92 V CB 1.594 33.433 31.823 0.026 0.000 1.018 92 V HN 1.141 nan 8.190 nan 0.000 0.426 93 L N 7.405 128.433 121.223 -0.324 0.000 2.265 93 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 93 L C -0.191 176.428 176.870 -0.419 0.000 1.058 93 L CA 0.197 54.595 54.840 -0.737 0.000 0.809 93 L CB 0.853 42.331 42.059 -0.969 0.000 1.179 93 L HN 0.595 nan 8.230 nan 0.000 0.429 94 K N 6.288 126.478 120.400 -0.351 0.000 2.185 94 K HA 0.563 4.883 4.320 -0.000 0.000 0.269 94 K C -0.870 175.616 176.600 -0.189 0.000 0.987 94 K CA -0.352 55.811 56.287 -0.207 0.000 0.865 94 K CB 1.980 34.404 32.500 -0.125 0.000 1.090 94 K HN 0.678 nan 8.250 nan 0.000 0.450 95 M N 0.447 119.960 119.600 -0.145 0.000 2.658 95 M HA 0.317 4.797 4.480 -0.000 0.000 0.295 95 M C -0.811 175.458 176.300 -0.052 0.000 1.248 95 M CA -0.578 54.659 55.300 -0.104 0.000 0.843 95 M CB 2.708 35.231 32.600 -0.129 0.000 1.749 95 M HN 0.552 nan 8.290 nan 0.000 0.464 96 T N -1.132 113.425 114.554 0.005 0.000 2.824 96 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 96 T C -1.008 173.713 174.700 0.035 0.000 0.993 96 T CA -0.990 61.130 62.100 0.034 0.000 0.967 96 T CB 1.162 70.078 68.868 0.080 0.000 0.960 96 T HN 0.659 nan 8.240 nan 0.000 0.441 97 D N 0.863 121.181 120.400 -0.136 0.000 2.668 97 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 97 D C 1.305 177.087 176.300 -0.862 0.000 1.150 97 D CA -0.808 52.913 54.000 -0.466 0.000 1.090 97 D CB 0.406 40.992 40.800 -0.356 0.000 1.244 97 D HN 0.513 nan 8.370 nan 0.000 0.636 98 E N -0.417 119.080 120.200 -1.170 0.000 2.204 98 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 98 E C 1.154 177.572 176.600 -0.302 0.000 0.989 98 E CA 1.093 56.946 56.400 -0.912 0.000 0.824 98 E CB -0.337 28.868 29.700 -0.825 0.000 0.756 98 E HN 0.409 nan 8.360 nan 0.000 0.477 99 A N 1.253 123.915 122.820 -0.263 0.000 2.415 99 A HA 0.499 4.819 4.320 -0.000 0.000 0.248 99 A C 1.003 178.535 177.584 -0.087 0.000 1.299 99 A CA 0.493 52.453 52.037 -0.129 0.000 0.899 99 A CB -0.414 18.517 19.000 -0.114 0.000 0.997 99 A HN 0.475 nan 8.150 nan 0.000 0.506 100 G N -0.265 108.485 108.800 -0.083 0.000 2.632 100 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 100 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 100 G C -0.362 174.510 174.900 -0.046 0.000 1.341 100 G CA -0.268 44.816 45.100 -0.028 0.000 0.880 100 G HN 0.533 nan 8.290 nan 0.000 0.566 101 E N 0.522 120.706 120.200 -0.028 0.000 2.568 101 E HA 0.282 4.632 4.350 -0.000 0.000 0.262 101 E C -0.373 176.194 176.600 -0.056 0.000 0.961 101 E CA 0.933 57.312 56.400 -0.036 0.000 0.945 101 E CB 0.490 30.174 29.700 -0.027 0.000 0.924 101 E HN 0.499 nan 8.360 nan 0.000 0.467 102 D N 0.482 120.838 120.400 -0.073 0.000 2.671 102 D HA 0.571 5.211 4.640 -0.000 0.000 0.232 102 D C -1.699 174.536 176.300 -0.108 0.000 1.114 102 D CA -0.539 53.409 54.000 -0.087 0.000 0.858 102 D CB 1.707 42.445 40.800 -0.102 0.000 1.544 102 D HN 0.387 nan 8.370 nan 0.000 0.471 103 A N 2.642 125.403 122.820 -0.098 0.000 2.371 103 A HA 0.713 5.033 4.320 -0.000 0.000 0.311 103 A C -0.931 176.579 177.584 -0.124 0.000 1.068 103 A CA -0.767 51.200 52.037 -0.117 0.000 0.744 103 A CB 1.306 20.263 19.000 -0.072 0.000 1.239 103 A HN 0.362 nan 8.150 nan 0.000 0.435 104 K N 3.062 123.357 120.400 -0.175 0.000 2.413 104 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 104 K C -0.920 175.651 176.600 -0.049 0.000 0.946 104 K CA -0.497 55.717 56.287 -0.123 0.000 0.823 104 K CB 1.903 34.248 32.500 -0.258 0.000 1.109 104 K HN 0.614 nan 8.250 nan 0.000 0.427 105 L N 2.287 123.515 121.223 0.009 0.000 2.453 105 L HA 0.336 4.676 4.340 -0.000 0.000 0.261 105 L C 0.186 177.115 176.870 0.099 0.000 1.179 105 L CA -0.628 54.239 54.840 0.046 0.000 0.813 105 L CB 1.050 43.127 42.059 0.030 0.000 1.110 105 L HN 0.252 nan 8.230 nan 0.000 0.466 106 V N 1.222 121.219 119.914 0.138 0.000 2.417 106 V HA 0.714 4.834 4.120 -0.000 0.000 0.291 106 V C 0.095 176.224 176.094 0.058 0.000 1.024 106 V CA -0.592 61.790 62.300 0.136 0.000 0.861 106 V CB 1.451 33.395 31.823 0.201 0.000 0.985 106 V HN 0.893 nan 8.190 nan 0.000 0.436 107 A N 4.206 127.034 122.820 0.013 0.000 2.414 107 A HA 0.939 5.259 4.320 -0.000 0.000 0.306 107 A C -0.662 176.866 177.584 -0.094 0.000 1.054 107 A CA -0.614 51.404 52.037 -0.032 0.000 0.724 107 A CB 2.080 21.059 19.000 -0.035 0.000 1.267 107 A HN 1.356 nan 8.150 nan 0.000 0.418 108 V N -0.843 118.992 119.914 -0.132 0.000 2.769 108 V HA 0.748 4.868 4.120 -0.000 0.000 0.312 108 V C -2.926 173.039 176.094 -0.216 0.000 1.058 108 V CA -2.888 59.244 62.300 -0.281 0.000 0.952 108 V CB 1.223 32.874 31.823 -0.285 0.000 1.019 108 V HN 0.648 nan 8.190 nan 0.000 0.445 109 P HA -0.027 nan 4.420 nan 0.000 0.263 109 P C -0.148 177.156 177.300 0.008 0.000 1.175 109 P CA 0.500 63.543 63.100 -0.095 0.000 0.761 109 P CB -0.008 31.642 31.700 -0.083 0.000 0.794 110 H N 2.517 121.573 119.070 -0.023 0.000 2.972 110 H HA -0.032 4.524 4.556 -0.000 0.000 0.343 110 H C 1.112 176.460 175.328 0.033 0.000 1.054 110 H CA 1.108 57.152 56.048 -0.006 0.000 1.412 110 H CB 0.811 30.559 29.762 -0.024 0.000 1.385 110 H HN 0.426 nan 8.280 nan 0.000 0.600 111 S N 3.532 119.096 115.700 -0.227 0.000 2.469 111 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 111 S C 1.842 176.536 174.600 0.156 0.000 0.998 111 S CA 1.123 59.322 58.200 -0.003 0.000 0.957 111 S CB 0.052 63.213 63.200 -0.065 0.000 0.764 111 S HN 0.589 nan 8.310 nan 0.000 0.514 112 K N 0.190 120.825 120.400 0.391 0.000 2.280 112 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 112 K C 1.309 178.002 176.600 0.155 0.000 1.047 112 K CA 0.733 57.160 56.287 0.233 0.000 0.942 112 K CB -0.125 32.470 32.500 0.158 0.000 0.739 112 K HN 0.259 nan 8.250 nan 0.000 0.457 113 L N -1.236 120.089 121.223 0.169 0.000 2.408 113 L HA 0.175 4.515 4.340 -0.000 0.000 0.215 113 L C 0.305 177.251 176.870 0.126 0.000 1.081 113 L CA 0.400 55.315 54.840 0.124 0.000 0.840 113 L CB 0.812 42.944 42.059 0.122 0.000 1.002 113 L HN -0.103 nan 8.230 nan 0.000 0.468 114 S N -2.059 113.727 115.700 0.144 0.000 2.542 114 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 114 S C 0.113 174.792 174.600 0.131 0.000 1.148 114 S CA -0.581 57.709 58.200 0.150 0.000 0.886 114 S CB 1.177 64.516 63.200 0.231 0.000 1.109 114 S HN -0.062 nan 8.310 nan 0.000 0.458 115 K N 1.800 122.251 120.400 0.085 0.000 2.400 115 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 115 K C 1.491 178.111 176.600 0.032 0.000 1.033 115 K CA 0.547 56.868 56.287 0.057 0.000 1.021 115 K CB 0.032 32.550 32.500 0.030 0.000 0.808 115 K HN 0.644 nan 8.250 nan 0.000 0.505 116 E N -0.715 119.471 120.200 -0.023 0.000 2.273 116 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 116 E C 0.267 176.649 176.600 -0.364 0.000 1.002 116 E CA 1.136 57.388 56.400 -0.246 0.000 0.828 116 E CB 0.012 29.399 29.700 -0.522 0.000 0.747 116 E HN 0.448 nan 8.360 nan 0.000 0.491 117 Y N -0.777 119.559 120.300 0.060 0.000 2.612 117 Y HA 0.109 4.659 4.550 -0.000 0.000 0.250 117 Y C 1.086 176.944 175.900 -0.070 0.000 1.175 117 Y CA -0.447 57.636 58.100 -0.029 0.000 1.205 117 Y CB 0.546 38.971 38.460 -0.058 0.000 1.201 117 Y HN -0.111 nan 8.280 nan 0.000 0.532 118 D N 0.002 120.475 120.400 0.120 0.000 2.149 118 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 118 D C 2.084 178.420 176.300 0.058 0.000 0.990 118 D CA 1.614 55.654 54.000 0.067 0.000 0.839 118 D CB -0.177 40.662 40.800 0.064 0.000 0.948 118 D HN 0.558 nan 8.370 nan 0.000 0.460 119 H N -0.530 118.535 119.070 -0.009 0.000 2.555 119 H HA 0.087 4.643 4.556 -0.000 0.000 0.269 119 H C 0.490 175.817 175.328 -0.001 0.000 0.988 119 H CA 0.045 56.085 56.048 -0.013 0.000 1.178 119 H CB -0.438 29.307 29.762 -0.028 0.000 1.373 119 H HN 0.125 nan 8.280 nan 0.000 0.588 120 I N 2.569 122.871 120.570 -0.447 0.000 2.281 120 I HA 0.049 4.219 4.170 -0.000 0.000 0.293 120 I C 0.481 176.523 176.117 -0.125 0.000 1.085 120 I CA -0.203 60.917 61.300 -0.298 0.000 1.257 120 I CB 1.084 38.919 38.000 -0.274 0.000 1.430 120 I HN -0.109 nan 8.210 nan 0.000 0.489 121 K N 2.503 122.856 120.400 -0.079 0.000 2.370 121 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 121 K C 0.150 176.728 176.600 -0.036 0.000 1.070 121 K CA 0.456 56.715 56.287 -0.047 0.000 0.998 121 K CB 0.194 32.677 32.500 -0.028 0.000 0.911 121 K HN 0.461 nan 8.250 nan 0.000 0.533 122 D N -1.992 118.385 120.400 -0.040 0.000 2.664 122 D HA 0.063 4.703 4.640 -0.000 0.000 0.292 122 D C 0.332 176.608 176.300 -0.039 0.000 1.214 122 D CA -0.404 53.581 54.000 -0.024 0.000 0.932 122 D CB 1.767 42.559 40.800 -0.013 0.000 1.420 122 D HN -0.273 nan 8.370 nan 0.000 0.471 123 V N 1.421 121.322 119.914 -0.021 0.000 2.515 123 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 123 V C 1.456 177.477 176.094 -0.123 0.000 1.058 123 V CA 1.591 63.860 62.300 -0.052 0.000 1.064 123 V CB -0.447 31.403 31.823 0.045 0.000 0.675 123 V HN 0.405 nan 8.190 nan 0.000 0.461 124 N N 0.708 119.364 118.700 -0.073 0.000 2.519 124 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 124 N C 1.118 176.582 175.510 -0.077 0.000 1.062 124 N CA 1.332 54.335 53.050 -0.079 0.000 0.910 124 N CB -0.237 38.227 38.487 -0.038 0.000 0.958 124 N HN 0.595 nan 8.380 nan 0.000 0.445 125 D N 0.076 120.430 120.400 -0.076 0.000 2.327 125 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 125 D C 0.664 176.914 176.300 -0.085 0.000 0.989 125 D CA -0.008 53.953 54.000 -0.064 0.000 0.873 125 D CB 0.464 41.214 40.800 -0.083 0.000 0.955 125 D HN 0.200 nan 8.370 nan 0.000 0.515 126 L N 2.769 123.919 121.223 -0.121 0.000 2.490 126 L HA 0.104 4.444 4.340 -0.000 0.000 0.274 126 L C -1.941 174.864 176.870 -0.109 0.000 1.201 126 L CA -1.431 53.336 54.840 -0.121 0.000 0.869 126 L CB -0.325 41.610 42.059 -0.206 0.000 1.123 126 L HN -0.221 nan 8.230 nan 0.000 0.484 127 P HA -0.054 nan 4.420 nan 0.000 0.261 127 P C 0.273 177.526 177.300 -0.079 0.000 1.173 127 P CA 0.065 63.141 63.100 -0.040 0.000 0.760 127 P CB 0.457 32.155 31.700 -0.004 0.000 0.783 128 E N 2.023 122.182 120.200 -0.069 0.000 2.118 128 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 128 E C 1.590 178.167 176.600 -0.039 0.000 0.992 128 E CA 1.087 57.443 56.400 -0.073 0.000 0.804 128 E CB -0.415 29.259 29.700 -0.042 0.000 0.741 128 E HN 0.371 nan 8.360 nan 0.000 0.458 129 L N 0.691 121.905 121.223 -0.015 0.000 2.109 129 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 129 L C 2.245 179.129 176.870 0.024 0.000 1.086 129 L CA 1.090 55.935 54.840 0.008 0.000 0.760 129 L CB -0.553 41.512 42.059 0.010 0.000 0.910 129 L HN 0.079 nan 8.230 nan 0.000 0.437 130 L N -0.159 121.072 121.223 0.013 0.000 2.017 130 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 130 L C 2.446 179.352 176.870 0.060 0.000 1.073 130 L CA 1.883 56.745 54.840 0.037 0.000 0.745 130 L CB -0.736 41.339 42.059 0.027 0.000 0.894 130 L HN 0.254 nan 8.230 nan 0.000 0.432 131 K N -0.531 119.847 120.400 -0.036 0.000 2.057 131 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 131 K C 2.076 178.830 176.600 0.256 0.000 1.049 131 K CA 1.330 57.602 56.287 -0.025 0.000 0.931 131 K CB -0.424 31.756 32.500 -0.534 0.000 0.714 131 K HN 0.488 nan 8.250 nan 0.000 0.440 132 A N 1.529 124.440 122.820 0.152 0.000 1.933 132 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 132 A C 2.035 179.752 177.584 0.221 0.000 1.175 132 A CA 1.344 53.501 52.037 0.199 0.000 0.628 132 A CB -0.403 18.661 19.000 0.107 0.000 0.814 132 A HN 0.316 nan 8.150 nan 0.000 0.444 133 Q N -0.581 119.313 119.800 0.158 0.000 2.119 133 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 133 Q C 1.975 178.099 176.000 0.207 0.000 0.972 133 Q CA 1.323 57.209 55.803 0.138 0.000 0.847 133 Q CB -0.288 28.485 28.738 0.059 0.000 0.903 133 Q HN 0.746 nan 8.270 nan 0.000 0.433 134 I N 0.606 121.338 120.570 0.270 0.000 2.142 134 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 134 I C 2.448 178.822 176.117 0.429 0.000 1.078 134 I CA 1.066 62.578 61.300 0.353 0.000 1.343 134 I CB -0.444 37.858 38.000 0.503 0.000 1.046 134 I HN 0.171 nan 8.210 nan 0.000 0.405 135 A N -0.051 123.027 122.820 0.431 0.000 1.883 135 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 135 A C 2.359 180.108 177.584 0.274 0.000 1.186 135 A CA 1.903 54.131 52.037 0.319 0.000 0.624 135 A CB -1.182 18.005 19.000 0.312 0.000 0.822 135 A HN 0.547 nan 8.150 nan 0.000 0.444 136 H N -1.790 117.399 119.070 0.198 0.000 2.387 136 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 136 H C 1.940 177.356 175.328 0.147 0.000 1.099 136 H CA 2.060 58.221 56.048 0.189 0.000 1.315 136 H CB -0.286 29.570 29.762 0.156 0.000 1.380 136 H HN 0.526 nan 8.280 nan 0.000 0.513 137 F N 0.518 120.439 119.950 -0.049 0.000 2.113 137 F HA -0.165 4.362 4.527 0.000 0.000 0.297 137 F C 1.904 177.444 175.800 -0.433 0.000 1.103 137 F CA 1.259 59.056 58.000 -0.338 0.000 1.248 137 F CB -0.742 37.901 39.000 -0.595 0.000 0.999 137 F HN -0.000 nan 8.300 nan 0.000 0.475 138 F N 1.027 120.913 119.950 -0.108 0.000 2.293 138 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 138 F C 2.374 178.101 175.800 -0.121 0.000 1.086 138 F CA 1.404 59.309 58.000 -0.158 0.000 1.375 138 F CB -0.769 38.209 39.000 -0.036 0.000 1.045 138 F HN 0.059 nan 8.300 nan 0.000 0.516 139 E N -1.303 118.851 120.200 -0.076 0.000 2.204 139 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 139 E C 1.429 177.636 176.600 -0.655 0.000 0.989 139 E CA 0.925 57.119 56.400 -0.343 0.000 0.824 139 E CB 0.021 29.419 29.700 -0.503 0.000 0.756 139 E HN 0.477 nan 8.360 nan 0.000 0.477 140 H N -2.282 116.621 119.070 -0.279 0.000 3.241 140 H HA -0.001 4.555 4.556 -0.000 0.000 0.260 140 H C 1.282 176.432 175.328 -0.296 0.000 1.084 140 H CA 0.283 56.153 56.048 -0.298 0.000 1.203 140 H CB 0.366 29.882 29.762 -0.410 0.000 1.524 140 H HN 0.287 nan 8.280 nan 0.000 0.521 141 Y N 1.629 121.553 120.300 -0.626 0.000 2.509 141 Y HA 0.125 4.675 4.550 0.000 0.000 0.293 141 Y C 1.251 176.939 175.900 -0.353 0.000 1.133 141 Y CA 0.234 57.935 58.100 -0.665 0.000 1.283 141 Y CB -0.255 37.401 38.460 -1.340 0.000 1.001 141 Y HN -0.152 nan 8.280 nan 0.000 0.555 142 K N 0.465 120.426 120.400 -0.732 0.000 2.410 142 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 142 K C 0.459 176.911 176.600 -0.248 0.000 1.023 142 K CA 0.311 56.269 56.287 -0.547 0.000 1.149 142 K CB 0.131 32.250 32.500 -0.635 0.000 0.859 142 K HN 0.212 nan 8.250 nan 0.000 0.514 143 D N 1.363 121.669 120.400 -0.156 0.000 2.158 143 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 143 D C 1.234 177.510 176.300 -0.040 0.000 0.995 143 D CA 1.162 55.130 54.000 -0.053 0.000 0.846 143 D CB 0.172 40.979 40.800 0.012 0.000 0.941 143 D HN 0.211 nan 8.370 nan 0.000 0.456 144 L N 0.334 121.524 121.223 -0.056 0.000 2.685 144 L HA 0.208 4.548 4.340 -0.000 0.000 0.233 144 L C 0.117 176.961 176.870 -0.043 0.000 1.173 144 L CA 0.025 54.844 54.840 -0.035 0.000 0.961 144 L CB 0.151 42.196 42.059 -0.024 0.000 1.217 144 L HN -0.205 nan 8.230 nan 0.000 0.478 145 E N 1.570 121.729 120.200 -0.069 0.000 2.133 145 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 145 E C -0.471 176.101 176.600 -0.046 0.000 0.930 145 E CA -0.801 55.556 56.400 -0.071 0.000 0.770 145 E CB 1.167 30.793 29.700 -0.123 0.000 1.104 145 E HN -0.049 nan 8.360 nan 0.000 0.403 146 K N 1.606 121.991 120.400 -0.026 0.000 2.419 146 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 146 K C 0.926 177.524 176.600 -0.005 0.000 1.056 146 K CA 0.340 56.623 56.287 -0.006 0.000 1.035 146 K CB 0.153 32.651 32.500 -0.004 0.000 0.921 146 K HN 0.893 nan 8.250 nan 0.000 0.472 147 G N 2.411 111.228 108.800 0.029 0.000 2.159 147 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 147 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 147 G C -0.312 174.580 174.900 -0.012 0.000 0.977 147 G CA 0.020 45.145 45.100 0.041 0.000 0.652 147 G HN 0.520 nan 8.290 nan 0.000 0.531 148 K N 0.172 120.544 120.400 -0.047 0.000 2.324 148 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 148 K C -0.136 176.397 176.600 -0.111 0.000 0.932 148 K CA -0.562 55.600 56.287 -0.208 0.000 0.799 148 K CB 2.214 34.586 32.500 -0.213 0.000 1.154 148 K HN 0.537 nan 8.250 nan 0.000 0.425 149 W N -0.182 121.056 121.300 -0.104 0.000 3.146 149 W HA 0.579 5.239 4.660 -0.000 0.000 0.319 149 W C -1.696 174.764 176.519 -0.098 0.000 1.258 149 W CA -0.946 56.330 57.345 -0.115 0.000 1.189 149 W CB 0.299 29.703 29.460 -0.093 0.000 1.412 149 W HN 0.133 nan 8.180 nan 0.000 0.567 150 V N 1.839 121.879 119.914 0.211 0.000 2.925 150 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 150 V C -0.566 175.641 176.094 0.189 0.000 1.104 150 V CA -1.068 61.312 62.300 0.132 0.000 0.954 150 V CB 2.183 34.040 31.823 0.057 0.000 1.022 150 V HN 0.531 nan 8.190 nan 0.000 0.427 151 K N 2.029 122.531 120.400 0.171 0.000 2.535 151 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 151 K C -1.825 174.797 176.600 0.037 0.000 0.942 151 K CA -0.732 55.609 56.287 0.090 0.000 0.798 151 K CB 2.282 34.844 32.500 0.105 0.000 1.267 151 K HN 0.293 nan 8.250 nan 0.000 0.434 152 V N 3.856 123.771 119.914 0.002 0.000 2.488 152 V HA 0.064 4.184 4.120 -0.000 0.000 0.277 152 V C 0.841 176.915 176.094 -0.034 0.000 1.046 152 V CA -0.058 62.218 62.300 -0.041 0.000 0.986 152 V CB 1.067 32.868 31.823 -0.036 0.000 0.989 152 V HN 0.929 nan 8.190 nan 0.000 0.475 153 E N 3.116 123.277 120.200 -0.065 0.000 2.132 153 E HA 0.351 4.701 4.350 -0.000 0.000 0.193 153 E C 0.907 177.480 176.600 -0.045 0.000 0.951 153 E CA 0.911 57.286 56.400 -0.042 0.000 0.843 153 E CB 0.785 30.461 29.700 -0.041 0.000 0.807 153 E HN 0.907 nan 8.360 nan 0.000 0.467 154 G N 0.130 108.862 108.800 -0.114 0.000 2.350 154 G HA2 0.091 4.051 3.960 -0.000 0.000 0.276 154 G HA3 0.091 4.051 3.960 -0.000 0.000 0.276 154 G C -2.015 172.769 174.900 -0.194 0.000 1.313 154 G CA -0.928 44.109 45.100 -0.105 0.000 0.903 154 G HN 0.061 nan 8.290 nan 0.000 0.490 155 W N 1.274 122.589 121.300 0.026 0.000 2.438 155 W HA 0.699 5.359 4.660 0.000 0.000 0.324 155 W C 0.516 177.045 176.519 0.016 0.000 1.119 155 W CA -0.205 57.154 57.345 0.023 0.000 1.221 155 W CB 1.458 30.935 29.460 0.028 0.000 1.253 155 W HN 0.609 nan 8.180 nan 0.000 0.555 156 E N 1.253 121.583 120.200 0.217 0.000 2.355 156 E HA 0.262 4.612 4.350 -0.000 0.000 0.261 156 E C -0.142 176.550 176.600 0.154 0.000 0.943 156 E CA -1.098 55.392 56.400 0.150 0.000 0.806 156 E CB 1.152 30.896 29.700 0.075 0.000 1.286 156 E HN 0.409 nan 8.360 nan 0.000 0.424 157 N N -0.229 118.529 118.700 0.097 0.000 2.476 157 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 157 N C 0.463 176.009 175.510 0.060 0.000 1.262 157 N CA -0.018 53.077 53.050 0.076 0.000 0.980 157 N CB 0.052 38.569 38.487 0.050 0.000 1.163 157 N HN 0.456 nan 8.380 nan 0.000 0.592 158 A N -0.700 122.144 122.820 0.039 0.000 1.930 158 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 158 A C 1.788 179.384 177.584 0.021 0.000 1.175 158 A CA 1.134 53.187 52.037 0.027 0.000 0.627 158 A CB -0.682 18.324 19.000 0.010 0.000 0.815 158 A HN 0.677 nan 8.150 nan 0.000 0.443 159 E N 0.122 120.334 120.200 0.020 0.000 2.110 159 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 159 E C 2.274 178.886 176.600 0.020 0.000 0.988 159 E CA 1.279 57.689 56.400 0.016 0.000 0.804 159 E CB -0.675 29.034 29.700 0.016 0.000 0.745 159 E HN 0.576 nan 8.360 nan 0.000 0.458 160 A N 1.206 124.042 122.820 0.027 0.000 1.969 160 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 160 A C 2.377 179.976 177.584 0.025 0.000 1.169 160 A CA 1.746 53.799 52.037 0.027 0.000 0.635 160 A CB -0.447 18.573 19.000 0.033 0.000 0.810 160 A HN 0.251 nan 8.150 nan 0.000 0.445 161 A N 0.013 122.851 122.820 0.031 0.000 1.877 161 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 161 A C 2.114 179.709 177.584 0.018 0.000 1.186 161 A CA 1.819 53.873 52.037 0.028 0.000 0.620 161 A CB -0.434 18.588 19.000 0.036 0.000 0.822 161 A HN 0.507 nan 8.150 nan 0.000 0.443 162 K N -0.377 120.030 120.400 0.013 0.000 2.057 162 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 162 K C 2.277 178.885 176.600 0.013 0.000 1.049 162 K CA 1.077 57.367 56.287 0.005 0.000 0.931 162 K CB -0.310 32.190 32.500 -0.001 0.000 0.714 162 K HN 0.447 nan 8.250 nan 0.000 0.440 163 A N 1.352 124.182 122.820 0.017 0.000 1.933 163 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 163 A C 2.057 179.657 177.584 0.028 0.000 1.175 163 A CA 1.922 53.972 52.037 0.022 0.000 0.628 163 A CB -0.418 18.594 19.000 0.019 0.000 0.814 163 A HN 0.333 nan 8.150 nan 0.000 0.444 164 E N 0.381 120.595 120.200 0.024 0.000 2.077 164 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 164 E C 1.663 178.288 176.600 0.042 0.000 0.989 164 E CA 1.461 57.877 56.400 0.027 0.000 0.800 164 E CB -0.451 29.259 29.700 0.017 0.000 0.746 164 E HN 0.623 nan 8.360 nan 0.000 0.452 165 I N -0.250 120.343 120.570 0.039 0.000 2.127 165 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 165 I C 2.274 178.447 176.117 0.092 0.000 1.075 165 I CA 1.124 62.455 61.300 0.052 0.000 1.334 165 I CB -0.291 37.716 38.000 0.013 0.000 1.040 165 I HN 0.067 nan 8.210 nan 0.000 0.405 166 V N 0.839 120.797 119.914 0.073 0.000 2.343 166 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 166 V C 2.638 178.815 176.094 0.138 0.000 1.051 166 V CA 2.006 64.373 62.300 0.113 0.000 1.036 166 V CB -0.983 30.880 31.823 0.066 0.000 0.654 166 V HN 0.507 nan 8.190 nan 0.000 0.451 167 A N -0.625 122.246 122.820 0.085 0.000 1.898 167 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 167 A C 2.441 180.069 177.584 0.073 0.000 1.181 167 A CA 2.143 54.219 52.037 0.065 0.000 0.620 167 A CB -0.566 18.458 19.000 0.039 0.000 0.819 167 A HN 0.502 nan 8.150 nan 0.000 0.442 168 S N -1.401 114.353 115.700 0.089 0.000 2.461 168 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 168 S C 1.517 176.195 174.600 0.130 0.000 1.005 168 S CA 0.869 59.120 58.200 0.085 0.000 0.942 168 S CB -0.381 62.867 63.200 0.081 0.000 0.776 168 S HN 0.604 nan 8.310 nan 0.000 0.514 169 F N 3.035 123.000 119.950 0.026 0.000 2.098 169 F HA -0.027 4.500 4.527 0.000 0.000 0.294 169 F C 2.231 178.044 175.800 0.021 0.000 1.107 169 F CA 1.320 59.341 58.000 0.034 0.000 1.234 169 F CB -0.329 38.689 39.000 0.031 0.000 1.002 169 F HN 0.014 nan 8.300 nan 0.000 0.472 170 E N 0.473 120.686 120.200 0.020 0.000 2.118 170 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 170 E C 2.346 178.865 176.600 -0.136 0.000 0.992 170 E CA 1.206 57.539 56.400 -0.112 0.000 0.804 170 E CB -0.635 29.074 29.700 0.014 0.000 0.741 170 E HN 0.443 nan 8.360 nan 0.000 0.458 171 R N 0.516 120.976 120.500 -0.066 0.000 2.152 171 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 171 R C 2.055 178.305 176.300 -0.084 0.000 1.117 171 R CA 1.217 57.283 56.100 -0.057 0.000 0.981 171 R CB -0.054 30.234 30.300 -0.020 0.000 0.870 171 R HN 0.131 nan 8.270 nan 0.000 0.451 172 A N 1.426 124.172 122.820 -0.123 0.000 1.970 172 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 172 A C 1.769 179.257 177.584 -0.159 0.000 1.170 172 A CA 1.168 53.138 52.037 -0.112 0.000 0.645 172 A CB -0.155 18.797 19.000 -0.079 0.000 0.816 172 A HN 0.422 nan 8.150 nan 0.000 0.447 173 K N 0.663 120.913 120.400 -0.251 0.000 2.103 173 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 173 K C 0.845 177.366 176.600 -0.132 0.000 1.052 173 K CA 1.387 57.543 56.287 -0.218 0.000 0.945 173 K CB -0.407 31.922 32.500 -0.284 0.000 0.722 173 K HN 0.654 nan 8.250 nan 0.000 0.443 174 N N 1.017 119.652 118.700 -0.108 0.000 2.280 174 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 174 N C 0.037 175.514 175.510 -0.055 0.000 1.109 174 N CA 0.078 53.085 53.050 -0.072 0.000 0.855 174 N CB 0.571 39.022 38.487 -0.061 0.000 0.974 174 N HN 0.113 nan 8.380 nan 0.000 0.482 175 K N 0.000 120.367 120.400 -0.056 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 175 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543