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 1ino_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF 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 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 0.645 121.854 121.223 -0.023 0.000 2.549 2 L HA 0.176 4.516 4.340 -0.001 0.000 0.229 2 L C 1.340 178.197 176.870 -0.022 0.000 1.158 2 L CA 0.738 55.557 54.840 -0.035 0.000 0.842 2 L CB -0.661 41.395 42.059 -0.005 0.000 0.952 2 L HN 0.557 nan 8.230 nan 0.000 0.452 3 L N -1.262 119.959 121.223 -0.002 0.000 2.585 3 L HA 0.064 4.404 4.340 -0.001 0.000 0.226 3 L C 1.185 178.063 176.870 0.014 0.000 1.113 3 L CA 0.134 54.975 54.840 0.002 0.000 0.876 3 L CB -0.134 41.943 42.059 0.030 0.000 1.072 3 L HN 0.272 nan 8.230 nan 0.000 0.468 4 N N -0.375 118.338 118.700 0.023 0.000 2.187 4 N HA 0.114 4.854 4.740 -0.001 0.000 0.212 4 N C 0.088 175.631 175.510 0.054 0.000 1.152 4 N CA 0.069 53.169 53.050 0.084 0.000 0.872 4 N CB 1.569 40.090 38.487 0.057 0.000 1.025 4 N HN 0.010 nan 8.380 nan 0.000 0.514 5 V N 3.774 123.659 119.914 -0.049 0.000 2.555 5 V HA 0.143 4.262 4.120 -0.001 0.000 0.286 5 V C -1.716 174.392 176.094 0.022 0.000 1.044 5 V CA -1.056 61.186 62.300 -0.097 0.000 1.026 5 V CB 1.017 32.721 31.823 -0.198 0.000 0.981 5 V HN 0.031 nan 8.190 nan 0.000 0.480 6 P HA 0.097 nan 4.420 nan 0.000 0.272 6 P C 0.404 177.906 177.300 0.337 0.000 1.248 6 P CA 0.023 63.307 63.100 0.307 0.000 0.799 6 P CB 0.636 32.534 31.700 0.330 0.000 0.997 7 A N -0.240 122.755 122.820 0.293 0.000 1.935 7 A HA 0.445 4.765 4.320 -0.001 0.000 0.214 7 A C 1.023 178.624 177.584 0.027 0.000 1.178 7 A CA 1.677 53.812 52.037 0.164 0.000 0.640 7 A CB -0.880 18.159 19.000 0.064 0.000 0.825 7 A HN 0.722 nan 8.150 nan 0.000 0.447 8 G N -2.179 106.578 108.800 -0.072 0.000 2.338 8 G HA2 0.368 4.327 3.960 -0.001 0.000 0.295 8 G HA3 0.368 4.327 3.960 -0.001 0.000 0.295 8 G C -0.055 174.649 174.900 -0.327 0.000 1.461 8 G CA -0.102 44.754 45.100 -0.408 0.000 0.817 8 G HN -0.061 nan 8.290 nan 0.000 0.556 9 K N -1.004 119.123 120.400 -0.455 0.000 2.076 9 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 9 K C -0.171 176.329 176.600 -0.166 0.000 1.051 9 K CA 1.228 57.376 56.287 -0.233 0.000 0.949 9 K CB 0.204 32.556 32.500 -0.247 0.000 0.726 9 K HN 0.372 nan 8.250 nan 0.000 0.443 10 D N 0.345 120.638 120.400 -0.179 0.000 2.328 10 D HA 0.188 4.827 4.640 -0.001 0.000 0.243 10 D C -1.034 175.183 176.300 -0.139 0.000 1.324 10 D CA -0.168 53.755 54.000 -0.129 0.000 0.966 10 D CB 0.452 41.204 40.800 -0.080 0.000 1.324 10 D HN -0.094 nan 8.370 nan 0.000 0.549 11 L N 3.664 124.777 121.223 -0.183 0.000 2.490 11 L HA 0.252 4.591 4.340 -0.001 0.000 0.274 11 L C -1.091 175.708 176.870 -0.118 0.000 1.201 11 L CA -0.628 54.100 54.840 -0.187 0.000 0.869 11 L CB 0.899 42.771 42.059 -0.312 0.000 1.123 11 L HN 0.393 nan 8.230 nan 0.000 0.484 12 P HA 0.114 nan 4.420 nan 0.000 0.272 12 P C 0.054 177.315 177.300 -0.065 0.000 1.408 12 P CA -0.059 62.993 63.100 -0.080 0.000 0.996 12 P CB 0.461 32.136 31.700 -0.043 0.000 1.481 13 E N -0.880 119.283 120.200 -0.061 0.000 2.452 13 E HA 0.102 4.452 4.350 -0.001 0.000 0.197 13 E C 0.300 176.880 176.600 -0.034 0.000 1.022 13 E CA 0.179 56.553 56.400 -0.044 0.000 0.890 13 E CB -0.130 29.549 29.700 -0.035 0.000 0.918 13 E HN -0.002 nan 8.360 nan 0.000 0.496 14 D N 1.253 121.615 120.400 -0.064 0.000 2.389 14 D HA 0.253 4.893 4.640 -0.001 0.000 0.256 14 D C -0.778 175.385 176.300 -0.228 0.000 1.239 14 D CA -0.622 53.333 54.000 -0.075 0.000 0.925 14 D CB 0.438 41.201 40.800 -0.062 0.000 1.145 14 D HN 0.245 nan 8.370 nan 0.000 0.542 15 I N -1.063 119.370 120.570 -0.228 0.000 2.957 15 I HA 0.611 4.780 4.170 -0.001 0.000 0.310 15 I C -1.112 174.801 176.117 -0.341 0.000 1.063 15 I CA -1.030 60.102 61.300 -0.280 0.000 1.033 15 I CB 1.766 39.685 38.000 -0.135 0.000 1.230 15 I HN -0.053 nan 8.210 nan 0.000 0.447 16 Y N 2.417 122.669 120.300 -0.081 0.000 2.342 16 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 16 Y C -0.078 175.742 175.900 -0.133 0.000 1.067 16 Y CA -0.903 57.136 58.100 -0.101 0.000 1.128 16 Y CB 2.002 40.398 38.460 -0.107 0.000 1.200 16 Y HN 0.262 nan 8.280 nan 0.000 0.464 17 V N 4.253 124.191 119.914 0.038 0.000 2.487 17 V HA 0.356 4.476 4.120 -0.001 0.000 0.298 17 V C -0.663 175.315 176.094 -0.193 0.000 1.028 17 V CA -1.067 61.171 62.300 -0.103 0.000 0.860 17 V CB 1.738 33.513 31.823 -0.080 0.000 0.991 17 V HN 0.495 nan 8.190 nan 0.000 0.427 18 V N 6.137 125.802 119.914 -0.415 0.000 2.432 18 V HA 0.321 4.441 4.120 -0.001 0.000 0.271 18 V C 0.240 176.167 176.094 -0.279 0.000 1.046 18 V CA -0.422 61.619 62.300 -0.433 0.000 0.945 18 V CB 1.109 32.473 31.823 -0.766 0.000 0.992 18 V HN 0.537 nan 8.190 nan 0.000 0.471 19 I N 4.759 125.250 120.570 -0.133 0.000 2.474 19 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 19 I C 1.130 177.252 176.117 0.008 0.000 1.048 19 I CA 0.388 61.661 61.300 -0.045 0.000 1.383 19 I CB 0.993 38.978 38.000 -0.025 0.000 1.412 19 I HN 0.762 nan 8.210 nan 0.000 0.531 20 E N 4.971 125.221 120.200 0.083 0.000 2.391 20 E HA 0.331 4.680 4.350 -0.001 0.000 0.206 20 E C -0.256 176.431 176.600 0.144 0.000 0.851 20 E CA 0.354 56.839 56.400 0.141 0.000 1.059 20 E CB 0.992 30.846 29.700 0.258 0.000 1.065 20 E HN 0.454 nan 8.360 nan 0.000 0.512 21 I N 3.086 123.722 120.570 0.110 0.000 2.500 21 I HA 0.269 4.439 4.170 -0.001 0.000 0.286 21 I C -2.558 173.558 176.117 -0.001 0.000 1.063 21 I CA -2.547 58.766 61.300 0.022 0.000 1.062 21 I CB 2.238 40.041 38.000 -0.327 0.000 1.223 21 I HN -0.171 nan 8.210 nan 0.000 0.435 22 P HA 0.171 nan 4.420 nan 0.000 0.272 22 P C -0.416 176.918 177.300 0.058 0.000 1.240 22 P CA -0.291 62.836 63.100 0.045 0.000 0.791 22 P CB 0.869 32.597 31.700 0.048 0.000 0.978 23 A N 1.271 124.130 122.820 0.065 0.000 2.386 23 A HA 0.195 4.514 4.320 -0.001 0.000 0.248 23 A C 0.680 178.287 177.584 0.039 0.000 1.082 23 A CA -0.088 51.996 52.037 0.079 0.000 0.789 23 A CB -1.265 17.776 19.000 0.069 0.000 1.025 23 A HN 0.659 nan 8.150 nan 0.000 0.490 24 N N -1.831 116.878 118.700 0.015 0.000 2.708 24 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 24 N C -0.129 175.274 175.510 -0.178 0.000 1.097 24 N CA 1.161 54.059 53.050 -0.253 0.000 0.710 24 N CB -1.190 37.150 38.487 -0.246 0.000 1.032 24 N HN 1.111 nan 8.380 nan 0.000 0.551 25 A N -0.459 122.367 122.820 0.009 0.000 2.295 25 A HA 0.484 4.803 4.320 -0.001 0.000 0.318 25 A C 0.096 177.760 177.584 0.133 0.000 1.134 25 A CA -0.662 51.415 52.037 0.067 0.000 0.827 25 A CB 0.717 19.785 19.000 0.112 0.000 1.136 25 A HN 0.221 nan 8.150 nan 0.000 0.493 26 D N 1.365 121.838 120.400 0.122 0.000 2.443 26 D HA 0.127 4.766 4.640 -0.001 0.000 0.234 26 D C -2.103 174.316 176.300 0.199 0.000 1.172 26 D CA -0.305 53.786 54.000 0.153 0.000 0.878 26 D CB -0.014 40.863 40.800 0.129 0.000 1.204 26 D HN 0.177 nan 8.370 nan 0.000 0.453 27 P HA 0.096 nan 4.420 nan 0.000 0.238 27 P C -0.427 176.977 177.300 0.174 0.000 1.649 27 P CA 0.359 63.604 63.100 0.243 0.000 0.960 27 P CB -0.443 31.389 31.700 0.220 0.000 1.911 28 I N 0.505 121.114 120.570 0.066 0.000 2.355 28 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 28 I C 0.685 176.608 176.117 -0.323 0.000 0.999 28 I CA -0.934 60.251 61.300 -0.193 0.000 1.163 28 I CB 1.807 39.576 38.000 -0.386 0.000 1.316 28 I HN -0.093 nan 8.210 nan 0.000 0.454 29 K N 6.650 126.885 120.400 -0.275 0.000 2.248 29 K HA 0.375 4.694 4.320 -0.001 0.000 0.281 29 K C -1.537 174.907 176.600 -0.260 0.000 1.054 29 K CA -0.301 55.895 56.287 -0.151 0.000 0.903 29 K CB 0.699 33.222 32.500 0.039 0.000 1.077 29 K HN 0.349 nan 8.250 nan 0.000 0.474 30 Y N 1.705 122.005 120.300 -0.001 0.000 2.496 30 Y HA 0.359 4.908 4.550 -0.001 0.000 0.331 30 Y C 0.026 175.973 175.900 0.079 0.000 1.140 30 Y CA -0.733 57.385 58.100 0.031 0.000 1.166 30 Y CB 1.731 40.210 38.460 0.031 0.000 1.249 30 Y HN 0.605 nan 8.280 nan 0.000 0.479 31 E N 1.626 121.999 120.200 0.288 0.000 2.352 31 E HA 0.353 4.702 4.350 -0.001 0.000 0.280 31 E C -2.005 174.676 176.600 0.135 0.000 0.930 31 E CA -0.799 55.702 56.400 0.168 0.000 0.765 31 E CB 1.993 31.743 29.700 0.083 0.000 1.219 31 E HN 0.551 nan 8.360 nan 0.000 0.434 32 I N 3.072 123.690 120.570 0.081 0.000 2.441 32 I HA 0.073 4.243 4.170 -0.001 0.000 0.287 32 I C -0.026 176.052 176.117 -0.065 0.000 1.049 32 I CA 0.066 61.412 61.300 0.077 0.000 1.381 32 I CB 0.965 39.065 38.000 0.165 0.000 1.409 32 I HN 0.446 nan 8.210 nan 0.000 0.523 33 D N 5.393 125.740 120.400 -0.088 0.000 2.338 33 D HA 0.084 4.723 4.640 -0.001 0.000 0.255 33 D C 0.881 177.088 176.300 -0.155 0.000 1.237 33 D CA -0.057 53.765 54.000 -0.297 0.000 0.883 33 D CB 0.814 41.220 40.800 -0.657 0.000 1.087 33 D HN 0.217 nan 8.370 nan 0.000 0.485 34 K N 2.348 122.650 120.400 -0.163 0.000 2.281 34 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 34 K C 1.493 178.055 176.600 -0.065 0.000 1.046 34 K CA 0.923 57.149 56.287 -0.103 0.000 0.938 34 K CB 0.027 32.456 32.500 -0.118 0.000 0.737 34 K HN 0.627 nan 8.250 nan 0.000 0.458 35 E N -0.476 119.673 120.200 -0.085 0.000 2.051 35 E HA -0.095 4.254 4.350 -0.001 0.000 0.189 35 E C 1.237 177.833 176.600 -0.008 0.000 0.979 35 E CA 1.386 57.758 56.400 -0.047 0.000 0.803 35 E CB 0.213 29.876 29.700 -0.062 0.000 0.761 35 E HN 0.341 nan 8.360 nan 0.000 0.451 36 S N -1.944 113.763 115.700 0.011 0.000 2.539 36 S HA 0.319 4.788 4.470 -0.001 0.000 0.226 36 S C 1.457 176.095 174.600 0.063 0.000 1.054 36 S CA 0.294 58.530 58.200 0.060 0.000 0.910 36 S CB 1.195 64.469 63.200 0.123 0.000 0.818 36 S HN 0.469 nan 8.310 nan 0.000 0.490 37 G N 1.258 110.095 108.800 0.062 0.000 2.159 37 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.227 37 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.227 37 G C 0.165 175.122 174.900 0.096 0.000 0.986 37 G CA -0.182 44.957 45.100 0.065 0.000 0.651 37 G HN 1.157 nan 8.290 nan 0.000 0.523 38 A N -0.145 122.772 122.820 0.161 0.000 2.354 38 A HA 0.775 5.094 4.320 -0.001 0.000 0.269 38 A C 0.307 178.064 177.584 0.289 0.000 1.109 38 A CA -0.125 52.042 52.037 0.216 0.000 0.800 38 A CB 0.955 20.144 19.000 0.315 0.000 1.045 38 A HN 1.483 nan 8.150 nan 0.000 0.489 39 L N 2.269 123.596 121.223 0.174 0.000 2.319 39 L HA 0.567 4.906 4.340 -0.001 0.000 0.280 39 L C -1.369 175.676 176.870 0.291 0.000 1.099 39 L CA 0.286 55.223 54.840 0.162 0.000 0.828 39 L CB -0.112 41.917 42.059 -0.050 0.000 1.150 39 L HN 0.530 nan 8.230 nan 0.000 0.442 40 F N 3.909 123.924 119.950 0.109 0.000 2.532 40 F HA 0.491 5.017 4.527 -0.001 0.000 0.321 40 F C -0.105 175.793 175.800 0.162 0.000 1.089 40 F CA -0.874 57.195 58.000 0.114 0.000 0.926 40 F CB 1.853 40.886 39.000 0.056 0.000 1.168 40 F HN 0.070 nan 8.300 nan 0.000 0.459 41 V N 3.168 123.218 119.914 0.227 0.000 2.614 41 V HA 0.068 4.187 4.120 -0.001 0.000 0.291 41 V C 0.589 176.670 176.094 -0.021 0.000 1.049 41 V CA 0.059 62.346 62.300 -0.022 0.000 1.038 41 V CB 1.065 32.751 31.823 -0.229 0.000 0.980 41 V HN 0.801 nan 8.190 nan 0.000 0.481 42 D N 2.989 123.321 120.400 -0.113 0.000 2.369 42 D HA 0.138 4.778 4.640 -0.001 0.000 0.231 42 D C 0.825 177.044 176.300 -0.135 0.000 0.967 42 D CA 0.521 54.487 54.000 -0.058 0.000 0.905 42 D CB 0.845 41.636 40.800 -0.014 0.000 1.044 42 D HN 0.756 nan 8.370 nan 0.000 0.487 43 R N -1.430 118.903 120.500 -0.278 0.000 2.765 43 R HA 0.272 4.611 4.340 -0.001 0.000 0.277 43 R C -1.888 174.164 176.300 -0.414 0.000 1.028 43 R CA -0.705 55.241 56.100 -0.257 0.000 0.860 43 R CB 0.024 30.276 30.300 -0.080 0.000 1.270 43 R HN -0.276 nan 8.270 nan 0.000 0.484 44 F N 2.063 122.001 119.950 -0.020 0.000 2.410 44 F HA 0.466 4.992 4.527 -0.001 0.000 0.349 44 F C 0.636 176.436 175.800 -0.000 0.000 1.117 44 F CA -0.811 57.178 58.000 -0.018 0.000 1.104 44 F CB 1.705 40.697 39.000 -0.013 0.000 1.122 44 F HN 0.222 nan 8.300 nan 0.000 0.483 45 M N 2.230 121.915 119.600 0.141 0.000 2.238 45 M HA 0.119 4.598 4.480 -0.001 0.000 0.347 45 M C 1.072 177.424 176.300 0.088 0.000 1.173 45 M CA 0.064 55.416 55.300 0.088 0.000 1.147 45 M CB 0.777 33.437 32.600 0.101 0.000 1.547 45 M HN 0.685 nan 8.290 nan 0.000 0.455 46 S N -0.427 115.297 115.700 0.040 0.000 2.446 46 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 46 S C 0.867 175.485 174.600 0.030 0.000 1.016 46 S CA 0.319 58.542 58.200 0.037 0.000 0.943 46 S CB -0.665 62.545 63.200 0.016 0.000 0.786 46 S HN 0.869 nan 8.310 nan 0.000 0.508 47 T N 1.368 115.931 114.554 0.015 0.000 2.900 47 T HA 0.521 4.871 4.350 -0.001 0.000 0.307 47 T C 0.374 175.105 174.700 0.051 0.000 1.065 47 T CA -0.261 61.847 62.100 0.012 0.000 1.105 47 T CB 0.991 69.845 68.868 -0.024 0.000 0.979 47 T HN 0.202 nan 8.240 nan 0.000 0.544 48 A N 3.713 126.561 122.820 0.047 0.000 3.135 48 A HA 0.504 4.823 4.320 -0.001 0.000 0.253 48 A C 0.328 177.962 177.584 0.083 0.000 1.638 48 A CA -0.594 51.489 52.037 0.077 0.000 1.295 48 A CB -0.985 18.051 19.000 0.061 0.000 1.106 48 A HN 0.840 nan 8.150 nan 0.000 0.648 49 M N 0.330 119.989 119.600 0.099 0.000 2.619 49 M HA 0.725 5.204 4.480 -0.001 0.000 0.297 49 M C -0.932 175.481 176.300 0.189 0.000 1.229 49 M CA -0.671 54.664 55.300 0.058 0.000 0.860 49 M CB 2.317 34.950 32.600 0.054 0.000 1.741 49 M HN 0.470 nan 8.290 nan 0.000 0.462 50 F N -1.249 118.811 119.950 0.184 0.000 2.603 50 F HA 0.684 5.211 4.527 -0.001 0.000 0.317 50 F C -1.355 174.283 175.800 -0.271 0.000 1.066 50 F CA -1.473 56.579 58.000 0.086 0.000 0.941 50 F CB 0.457 39.499 39.000 0.069 0.000 1.291 50 F HN 0.358 nan 8.300 nan 0.000 0.472 51 Y N 2.173 122.366 120.300 -0.179 0.000 2.526 51 Y HA 0.233 4.782 4.550 -0.001 0.000 0.330 51 Y C -1.527 174.224 175.900 -0.248 0.000 1.156 51 Y CA -0.995 56.704 58.100 -0.667 0.000 1.419 51 Y CB 0.488 38.762 38.460 -0.311 0.000 1.250 51 Y HN 0.416 nan 8.280 nan 0.000 0.540 52 P HA 0.029 nan 4.420 nan 0.000 0.227 52 P C -0.486 176.861 177.300 0.078 0.000 1.161 52 P CA 0.795 63.882 63.100 -0.022 0.000 0.788 52 P CB 0.444 32.077 31.700 -0.113 0.000 0.822 53 C N -1.548 117.798 119.300 0.078 0.000 3.171 53 C HA 0.371 4.831 4.460 -0.001 0.000 0.308 53 C C -0.103 174.975 174.990 0.147 0.000 1.334 53 C CA -0.994 58.091 59.018 0.111 0.000 1.473 53 C CB 0.827 28.642 27.740 0.125 0.000 1.866 53 C HN 0.027 nan 8.230 nan 0.000 0.465 54 N N 0.536 119.306 118.700 0.116 0.000 2.454 54 N HA 0.303 5.042 4.740 -0.001 0.000 0.254 54 N C -1.102 174.520 175.510 0.185 0.000 1.228 54 N CA 0.261 53.377 53.050 0.109 0.000 0.900 54 N CB 0.239 38.761 38.487 0.058 0.000 1.089 54 N HN 0.712 nan 8.380 nan 0.000 0.449 55 Y N 0.518 120.823 120.300 0.009 0.000 2.425 55 Y HA 0.707 5.256 4.550 -0.001 0.000 0.344 55 Y C 0.225 176.157 175.900 0.053 0.000 0.969 55 Y CA -0.374 57.762 58.100 0.061 0.000 1.052 55 Y CB 1.208 39.706 38.460 0.063 0.000 1.215 55 Y HN 0.572 nan 8.280 nan 0.000 0.451 56 G N 3.042 111.658 108.800 -0.308 0.000 2.677 56 G HA2 0.442 4.402 3.960 -0.001 0.000 0.283 56 G HA3 0.442 4.402 3.960 -0.001 0.000 0.283 56 G C -2.116 172.692 174.900 -0.153 0.000 1.221 56 G CA -0.261 44.744 45.100 -0.158 0.000 0.851 56 G HN 0.834 nan 8.290 nan 0.000 0.504 57 Y N -1.617 118.582 120.300 -0.167 0.000 2.655 57 Y HA 0.795 5.345 4.550 -0.001 0.000 0.336 57 Y C -0.907 174.952 175.900 -0.068 0.000 1.154 57 Y CA -1.843 56.176 58.100 -0.136 0.000 1.055 57 Y CB 1.066 39.463 38.460 -0.105 0.000 1.295 57 Y HN 0.487 nan 8.280 nan 0.000 0.465 58 I N 2.974 123.582 120.570 0.062 0.000 2.304 58 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 58 I C -0.266 175.931 176.117 0.134 0.000 1.018 58 I CA -0.514 60.798 61.300 0.019 0.000 1.260 58 I CB 0.905 38.938 38.000 0.054 0.000 1.390 58 I HN 0.601 nan 8.210 nan 0.000 0.475 59 N N 4.560 123.287 118.700 0.044 0.000 2.508 59 N HA 0.065 4.805 4.740 -0.001 0.000 0.264 59 N C 0.037 175.605 175.510 0.097 0.000 1.216 59 N CA 0.513 53.604 53.050 0.068 0.000 0.943 59 N CB 0.117 38.506 38.487 -0.162 0.000 1.113 59 N HN 0.595 nan 8.380 nan 0.000 0.447 60 H N -2.011 117.178 119.070 0.198 0.000 2.931 60 H HA -0.146 4.409 4.556 -0.001 0.000 0.290 60 H C -0.649 174.775 175.328 0.160 0.000 1.264 60 H CA 0.931 57.077 56.048 0.163 0.000 1.140 60 H CB -1.938 27.968 29.762 0.240 0.000 1.343 60 H HN 0.671 nan 8.280 nan 0.000 0.403 61 T N -1.450 113.236 114.554 0.219 0.000 2.903 61 T HA 0.715 5.065 4.350 -0.001 0.000 0.299 61 T C -0.539 174.204 174.700 0.071 0.000 1.093 61 T CA -1.075 61.121 62.100 0.161 0.000 1.002 61 T CB 2.675 71.655 68.868 0.185 0.000 1.127 61 T HN 0.195 nan 8.240 nan 0.000 0.488 62 L N 3.065 124.309 121.223 0.035 0.000 2.504 62 L HA 0.463 4.802 4.340 -0.001 0.000 0.265 62 L C 0.653 177.526 176.870 0.005 0.000 0.975 62 L CA -0.636 54.206 54.840 0.004 0.000 0.864 62 L CB 2.023 44.071 42.059 -0.018 0.000 1.212 62 L HN 1.071 nan 8.230 nan 0.000 0.416 63 S N 2.279 117.980 115.700 0.001 0.000 2.477 63 S HA 0.305 4.774 4.470 -0.001 0.000 0.261 63 S C 0.855 175.447 174.600 -0.014 0.000 1.197 63 S CA -0.575 57.623 58.200 -0.003 0.000 1.015 63 S CB 0.676 63.870 63.200 -0.009 0.000 1.077 63 S HN 0.396 nan 8.310 nan 0.000 0.505 64 L N 1.861 123.072 121.223 -0.019 0.000 2.179 64 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 64 L C 1.967 178.821 176.870 -0.026 0.000 1.096 64 L CA 1.796 56.624 54.840 -0.021 0.000 0.779 64 L CB -1.601 40.444 42.059 -0.022 0.000 0.922 64 L HN 0.881 nan 8.230 nan 0.000 0.443 65 D N -2.037 118.343 120.400 -0.033 0.000 2.219 65 D HA 0.047 4.687 4.640 -0.001 0.000 0.205 65 D C 1.692 177.971 176.300 -0.035 0.000 0.970 65 D CA 1.264 55.241 54.000 -0.038 0.000 0.851 65 D CB -0.084 40.689 40.800 -0.045 0.000 0.943 65 D HN 0.289 nan 8.370 nan 0.000 0.488 66 G N -0.971 107.809 108.800 -0.034 0.000 2.901 66 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.194 66 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.194 66 G C -0.288 174.585 174.900 -0.045 0.000 1.020 66 G CA -0.076 45.002 45.100 -0.037 0.000 0.787 66 G HN 0.254 nan 8.290 nan 0.000 0.477 67 D N 1.594 121.965 120.400 -0.049 0.000 2.326 67 D HA 0.573 5.212 4.640 -0.001 0.000 0.251 67 D C -2.315 173.957 176.300 -0.047 0.000 1.023 67 D CA -1.358 52.601 54.000 -0.068 0.000 0.966 67 D CB 1.675 42.432 40.800 -0.072 0.000 1.156 67 D HN 0.018 nan 8.370 nan 0.000 0.494 68 P HA -0.038 nan 4.420 nan 0.000 0.270 68 P C -0.230 177.089 177.300 0.032 0.000 1.227 68 P CA -0.411 62.701 63.100 0.020 0.000 0.788 68 P CB 0.353 32.103 31.700 0.083 0.000 0.926 69 V N -0.867 119.083 119.914 0.059 0.000 2.740 69 V HA 0.148 4.267 4.120 -0.001 0.000 0.303 69 V C -0.232 175.868 176.094 0.010 0.000 1.054 69 V CA -0.003 62.311 62.300 0.023 0.000 1.106 69 V CB -0.079 31.758 31.823 0.022 0.000 0.957 69 V HN 0.284 nan 8.190 nan 0.000 0.486 70 D N 4.429 124.799 120.400 -0.050 0.000 2.280 70 D HA 0.542 5.182 4.640 -0.001 0.000 0.243 70 D C -0.330 175.873 176.300 -0.163 0.000 1.129 70 D CA 0.085 53.987 54.000 -0.163 0.000 0.848 70 D CB 1.688 42.424 40.800 -0.106 0.000 1.107 70 D HN 0.593 nan 8.370 nan 0.000 0.471 71 V N 2.840 122.617 119.914 -0.229 0.000 2.604 71 V HA 0.417 4.536 4.120 -0.001 0.000 0.305 71 V C 0.086 176.134 176.094 -0.076 0.000 1.043 71 V CA -0.881 61.351 62.300 -0.113 0.000 0.888 71 V CB 2.115 33.889 31.823 -0.080 0.000 0.995 71 V HN 0.346 nan 8.190 nan 0.000 0.429 72 L N 4.139 125.398 121.223 0.060 0.000 2.296 72 L HA 0.668 5.008 4.340 -0.001 0.000 0.286 72 L C -0.816 176.104 176.870 0.082 0.000 1.023 72 L CA -0.593 54.349 54.840 0.170 0.000 0.812 72 L CB 1.985 44.216 42.059 0.286 0.000 1.223 72 L HN 0.425 nan 8.230 nan 0.000 0.421 73 V N 4.943 124.889 119.914 0.053 0.000 2.380 73 V HA 0.341 4.460 4.120 -0.001 0.000 0.286 73 V C -2.158 173.909 176.094 -0.044 0.000 1.015 73 V CA -1.553 60.733 62.300 -0.024 0.000 0.834 73 V CB 1.566 33.362 31.823 -0.044 0.000 1.009 73 V HN 0.562 nan 8.190 nan 0.000 0.428 74 P HA 0.367 nan 4.420 nan 0.000 0.276 74 P C -0.355 176.839 177.300 -0.177 0.000 1.230 74 P CA 0.239 63.294 63.100 -0.076 0.000 0.776 74 P CB 1.233 32.919 31.700 -0.024 0.000 0.888 75 T N -0.557 113.986 114.554 -0.018 0.000 2.864 75 T HA 0.505 4.854 4.350 -0.001 0.000 0.299 75 T C -2.053 172.684 174.700 0.062 0.000 1.166 75 T CA -1.533 60.585 62.100 0.031 0.000 1.007 75 T CB 0.735 69.615 68.868 0.021 0.000 1.219 75 T HN 0.075 nan 8.240 nan 0.000 0.506 76 P HA 0.100 nan 4.420 nan 0.000 0.216 76 P C -0.592 176.368 177.300 -0.566 0.000 1.153 76 P CA 1.051 63.941 63.100 -0.351 0.000 0.844 76 P CB -0.136 31.244 31.700 -0.533 0.000 0.787 77 Y N -1.309 119.031 120.300 0.066 0.000 2.477 77 Y HA 0.448 4.997 4.550 -0.001 0.000 0.347 77 Y C -2.294 173.626 175.900 0.032 0.000 0.981 77 Y CA -3.490 54.633 58.100 0.039 0.000 1.033 77 Y CB 0.243 38.720 38.460 0.029 0.000 1.245 77 Y HN -0.223 nan 8.280 nan 0.000 0.455 78 P HA 0.050 nan 4.420 nan 0.000 0.264 78 P C -0.451 176.901 177.300 0.085 0.000 1.183 78 P CA 0.285 63.442 63.100 0.095 0.000 0.763 78 P CB 0.659 32.399 31.700 0.067 0.000 0.807 79 L N 1.627 122.886 121.223 0.060 0.000 2.469 79 L HA 0.360 4.700 4.340 -0.001 0.000 0.253 79 L C 0.975 177.857 176.870 0.020 0.000 1.143 79 L CA -0.787 54.077 54.840 0.040 0.000 0.804 79 L CB 0.226 42.301 42.059 0.026 0.000 1.214 79 L HN 0.304 nan 8.230 nan 0.000 0.476 80 Q N 1.041 120.842 119.800 0.002 0.000 2.230 80 Q HA 0.355 4.694 4.340 -0.001 0.000 0.248 80 Q C -2.483 173.496 176.000 -0.036 0.000 0.915 80 Q CA -1.733 54.059 55.803 -0.018 0.000 0.900 80 Q CB 1.445 30.168 28.738 -0.025 0.000 1.229 80 Q HN 0.119 nan 8.270 nan 0.000 0.439 81 P HA 0.213 nan 4.420 nan 0.000 0.276 81 P C -0.018 177.225 177.300 -0.096 0.000 1.243 81 P CA 0.492 63.534 63.100 -0.097 0.000 0.768 81 P CB 0.982 32.556 31.700 -0.210 0.000 0.856 82 G N 1.956 110.715 108.800 -0.069 0.000 2.218 82 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 82 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 82 G C 0.333 175.192 174.900 -0.069 0.000 0.994 82 G CA 0.181 45.245 45.100 -0.059 0.000 0.637 82 G HN 0.818 nan 8.290 nan 0.000 0.505 83 S N -0.200 115.460 115.700 -0.065 0.000 2.592 83 S HA 0.685 5.154 4.470 -0.001 0.000 0.271 83 S C 0.212 174.761 174.600 -0.086 0.000 1.326 83 S CA 0.083 58.243 58.200 -0.067 0.000 1.024 83 S CB 2.067 65.240 63.200 -0.044 0.000 0.921 83 S HN 1.082 nan 8.310 nan 0.000 0.527 84 V N 3.863 123.719 119.914 -0.098 0.000 2.483 84 V HA 0.545 4.665 4.120 -0.001 0.000 0.295 84 V C 0.082 176.150 176.094 -0.043 0.000 1.035 84 V CA -0.820 61.413 62.300 -0.111 0.000 0.896 84 V CB 1.281 32.983 31.823 -0.201 0.000 0.986 84 V HN 0.947 nan 8.190 nan 0.000 0.447 85 I N 3.960 124.530 120.570 0.001 0.000 2.603 85 I HA 0.560 4.729 4.170 -0.001 0.000 0.300 85 I C -0.052 176.134 176.117 0.115 0.000 1.017 85 I CA -0.975 60.349 61.300 0.041 0.000 1.098 85 I CB 1.752 39.755 38.000 0.006 0.000 1.279 85 I HN 0.592 nan 8.210 nan 0.000 0.437 86 R N 6.410 126.974 120.500 0.108 0.000 2.204 86 R HA 0.482 4.821 4.340 -0.001 0.000 0.341 86 R C -1.316 175.004 176.300 0.034 0.000 1.035 86 R CA -0.315 55.811 56.100 0.043 0.000 0.887 86 R CB 0.449 30.716 30.300 -0.055 0.000 1.114 86 R HN 0.701 nan 8.270 nan 0.000 0.473 87 C N 1.934 121.235 119.300 0.002 0.000 2.967 87 C HA 0.623 5.082 4.460 -0.001 0.000 0.372 87 C C -0.291 174.718 174.990 0.032 0.000 1.455 87 C CA -0.841 58.189 59.018 0.019 0.000 1.638 87 C CB 1.783 29.506 27.740 -0.028 0.000 2.096 87 C HN 0.765 nan 8.230 nan 0.000 0.466 88 R N 1.278 121.776 120.500 -0.002 0.000 2.502 88 R HA 0.381 4.721 4.340 -0.001 0.000 0.298 88 R C -2.877 173.403 176.300 -0.033 0.000 1.018 88 R CA -1.079 55.008 56.100 -0.022 0.000 0.899 88 R CB 1.804 32.070 30.300 -0.055 0.000 1.181 88 R HN 0.510 nan 8.270 nan 0.000 0.444 89 P HA -0.025 nan 4.420 nan 0.000 0.268 89 P C 0.317 177.610 177.300 -0.011 0.000 1.205 89 P CA 0.042 63.133 63.100 -0.016 0.000 0.771 89 P CB 1.315 33.008 31.700 -0.011 0.000 0.858 90 V N -0.190 119.726 119.914 0.004 0.000 3.497 90 V HA 0.600 4.719 4.120 -0.001 0.000 0.272 90 V C 0.473 176.590 176.094 0.037 0.000 1.474 90 V CA 0.844 63.146 62.300 0.003 0.000 1.025 90 V CB 0.268 32.081 31.823 -0.017 0.000 0.820 90 V HN 0.710 nan 8.190 nan 0.000 0.437 91 G N -0.761 108.086 108.800 0.079 0.000 2.489 91 G HA2 0.579 4.539 3.960 -0.001 0.000 0.305 91 G HA3 0.579 4.539 3.960 -0.001 0.000 0.305 91 G C -1.978 173.021 174.900 0.165 0.000 1.311 91 G CA 0.075 45.262 45.100 0.145 0.000 0.813 91 G HN 1.032 nan 8.290 nan 0.000 0.480 92 V N -0.703 119.331 119.914 0.200 0.000 2.969 92 V HA 0.762 4.881 4.120 -0.001 0.000 0.304 92 V C -1.841 174.196 176.094 -0.096 0.000 1.192 92 V CA -0.811 61.523 62.300 0.056 0.000 0.962 92 V CB 1.920 33.744 31.823 0.002 0.000 1.045 92 V HN 1.227 nan 8.190 nan 0.000 0.428 93 L N 6.423 127.422 121.223 -0.372 0.000 2.294 93 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 93 L C -0.295 176.314 176.870 -0.433 0.000 1.015 93 L CA -0.141 54.254 54.840 -0.742 0.000 0.831 93 L CB 1.145 42.577 42.059 -1.045 0.000 1.217 93 L HN 0.571 nan 8.230 nan 0.000 0.420 94 K N 7.443 127.640 120.400 -0.338 0.000 2.276 94 K HA 0.570 4.889 4.320 -0.001 0.000 0.283 94 K C -0.550 175.923 176.600 -0.211 0.000 1.044 94 K CA -0.012 56.147 56.287 -0.212 0.000 0.944 94 K CB 1.144 33.568 32.500 -0.127 0.000 1.012 94 K HN 0.864 nan 8.250 nan 0.000 0.472 95 M N -0.913 118.580 119.600 -0.179 0.000 2.471 95 M HA 0.341 4.821 4.480 -0.001 0.000 0.284 95 M C -1.171 175.052 176.300 -0.129 0.000 1.203 95 M CA -0.730 54.479 55.300 -0.152 0.000 0.915 95 M CB 2.107 34.592 32.600 -0.191 0.000 1.734 95 M HN 0.148 nan 8.290 nan 0.000 0.485 96 T N 1.856 116.352 114.554 -0.098 0.000 2.772 96 T HA 0.574 4.923 4.350 -0.001 0.000 0.288 96 T C -0.774 173.770 174.700 -0.259 0.000 0.994 96 T CA -0.480 61.561 62.100 -0.098 0.000 0.951 96 T CB 0.941 69.823 68.868 0.024 0.000 0.933 96 T HN 0.785 nan 8.240 nan 0.000 0.447 97 D N 1.409 121.552 120.400 -0.429 0.000 2.726 97 D HA 0.299 4.938 4.640 -0.001 0.000 0.241 97 D C 1.267 176.869 176.300 -1.162 0.000 1.150 97 D CA -0.592 52.926 54.000 -0.804 0.000 1.089 97 D CB 0.156 40.663 40.800 -0.488 0.000 1.260 97 D HN 0.210 nan 8.370 nan 0.000 0.637 98 E N 0.303 119.845 120.200 -1.097 0.000 2.033 98 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 98 E C 1.914 178.383 176.600 -0.217 0.000 1.011 98 E CA 2.234 58.292 56.400 -0.571 0.000 0.815 98 E CB -1.024 28.503 29.700 -0.288 0.000 0.755 98 E HN 0.527 nan 8.360 nan 0.000 0.451 99 A N -0.175 122.521 122.820 -0.206 0.000 2.131 99 A HA 0.116 4.435 4.320 -0.001 0.000 0.220 99 A C 1.438 178.975 177.584 -0.078 0.000 1.158 99 A CA 2.037 54.011 52.037 -0.105 0.000 0.665 99 A CB -0.717 18.223 19.000 -0.100 0.000 0.795 99 A HN 0.581 nan 8.150 nan 0.000 0.460 100 G N -1.061 107.676 108.800 -0.104 0.000 2.516 100 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.220 100 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.220 100 G C -0.287 174.570 174.900 -0.071 0.000 1.165 100 G CA 0.054 45.127 45.100 -0.044 0.000 1.013 100 G HN 0.642 nan 8.290 nan 0.000 0.590 101 E N 1.478 121.651 120.200 -0.045 0.000 2.351 101 E HA 0.458 4.807 4.350 -0.001 0.000 0.266 101 E C -0.604 175.951 176.600 -0.076 0.000 1.031 101 E CA 0.419 56.782 56.400 -0.060 0.000 0.911 101 E CB 0.850 30.524 29.700 -0.043 0.000 0.986 101 E HN 0.531 nan 8.360 nan 0.000 0.446 102 D N 3.625 123.963 120.400 -0.104 0.000 2.513 102 D HA 0.295 4.935 4.640 -0.001 0.000 0.295 102 D C -1.032 175.182 176.300 -0.144 0.000 1.202 102 D CA -0.467 53.468 54.000 -0.110 0.000 0.849 102 D CB 0.028 40.756 40.800 -0.121 0.000 1.116 102 D HN 0.463 nan 8.370 nan 0.000 0.502 103 A N 1.948 124.692 122.820 -0.126 0.000 2.386 103 A HA 0.529 4.848 4.320 -0.001 0.000 0.248 103 A C 0.094 177.578 177.584 -0.168 0.000 1.082 103 A CA -0.140 51.804 52.037 -0.155 0.000 0.789 103 A CB 0.527 19.464 19.000 -0.106 0.000 1.025 103 A HN 0.320 nan 8.150 nan 0.000 0.490 104 K N 1.507 121.774 120.400 -0.221 0.000 2.559 104 K HA 0.473 4.792 4.320 -0.001 0.000 0.249 104 K C -0.708 175.828 176.600 -0.107 0.000 0.958 104 K CA 0.011 56.182 56.287 -0.193 0.000 0.901 104 K CB 1.145 33.425 32.500 -0.367 0.000 1.124 104 K HN 0.647 nan 8.250 nan 0.000 0.437 105 L N 1.753 122.947 121.223 -0.047 0.000 2.475 105 L HA 0.439 4.778 4.340 -0.001 0.000 0.253 105 L C 0.011 176.917 176.870 0.060 0.000 1.198 105 L CA -1.044 53.800 54.840 0.007 0.000 0.814 105 L CB 0.648 42.710 42.059 0.005 0.000 1.134 105 L HN 0.180 nan 8.230 nan 0.000 0.478 106 V N 0.583 120.561 119.914 0.107 0.000 2.487 106 V HA 0.705 4.824 4.120 -0.001 0.000 0.298 106 V C -0.065 176.057 176.094 0.046 0.000 1.028 106 V CA -0.396 61.979 62.300 0.125 0.000 0.860 106 V CB 1.532 33.475 31.823 0.200 0.000 0.991 106 V HN 0.885 nan 8.190 nan 0.000 0.427 107 A N 4.559 127.380 122.820 0.002 0.000 2.435 107 A HA 0.947 5.266 4.320 -0.001 0.000 0.304 107 A C -0.719 176.808 177.584 -0.095 0.000 1.064 107 A CA -0.585 51.431 52.037 -0.036 0.000 0.727 107 A CB 2.103 21.081 19.000 -0.036 0.000 1.284 107 A HN 1.354 nan 8.150 nan 0.000 0.415 108 V N -1.025 118.813 119.914 -0.126 0.000 2.769 108 V HA 0.764 4.884 4.120 -0.001 0.000 0.312 108 V C -2.968 173.018 176.094 -0.180 0.000 1.058 108 V CA -2.907 59.234 62.300 -0.264 0.000 0.952 108 V CB 1.342 32.991 31.823 -0.290 0.000 1.019 108 V HN 0.629 nan 8.190 nan 0.000 0.445 109 P HA -0.004 nan 4.420 nan 0.000 0.260 109 P C 0.005 177.339 177.300 0.056 0.000 1.172 109 P CA 0.588 63.655 63.100 -0.055 0.000 0.760 109 P CB -0.114 31.562 31.700 -0.040 0.000 0.773 110 H N 2.641 121.703 119.070 -0.013 0.000 2.983 110 H HA -0.040 4.515 4.556 -0.001 0.000 0.361 110 H C 1.063 176.410 175.328 0.032 0.000 1.145 110 H CA 1.153 57.200 56.048 -0.002 0.000 1.404 110 H CB 0.815 30.567 29.762 -0.017 0.000 1.356 110 H HN 0.393 nan 8.280 nan 0.000 0.612 111 S N 3.418 118.997 115.700 -0.201 0.000 2.400 111 S HA -0.165 4.305 4.470 -0.001 0.000 0.232 111 S C 1.881 176.560 174.600 0.133 0.000 1.025 111 S CA 1.371 59.545 58.200 -0.043 0.000 0.993 111 S CB 0.016 63.121 63.200 -0.159 0.000 0.808 111 S HN 0.596 nan 8.310 nan 0.000 0.478 112 K N 0.154 120.767 120.400 0.355 0.000 2.365 112 K HA 0.135 4.454 4.320 -0.001 0.000 0.199 112 K C 1.096 177.787 176.600 0.150 0.000 1.045 112 K CA 0.498 56.925 56.287 0.234 0.000 0.962 112 K CB -0.037 32.584 32.500 0.201 0.000 0.759 112 K HN 0.198 nan 8.250 nan 0.000 0.469 113 L N -0.837 120.480 121.223 0.157 0.000 2.513 113 L HA 0.183 4.522 4.340 -0.001 0.000 0.222 113 L C 0.113 177.052 176.870 0.116 0.000 1.096 113 L CA 0.255 55.164 54.840 0.115 0.000 0.857 113 L CB 1.018 43.144 42.059 0.112 0.000 1.026 113 L HN -0.061 nan 8.230 nan 0.000 0.469 114 S N -1.535 114.241 115.700 0.127 0.000 2.669 114 S HA 0.212 4.682 4.470 -0.001 0.000 0.304 114 S C 0.028 174.696 174.600 0.113 0.000 1.021 114 S CA -0.650 57.623 58.200 0.121 0.000 0.854 114 S CB 0.603 63.899 63.200 0.159 0.000 1.048 114 S HN 0.123 nan 8.310 nan 0.000 0.452 115 K N 2.078 122.520 120.400 0.069 0.000 2.426 115 K HA 0.099 4.418 4.320 -0.001 0.000 0.193 115 K C 1.577 178.191 176.600 0.023 0.000 1.028 115 K CA 0.377 56.690 56.287 0.043 0.000 1.047 115 K CB 0.086 32.597 32.500 0.018 0.000 0.821 115 K HN 0.715 nan 8.250 nan 0.000 0.513 116 E N 0.249 120.444 120.200 -0.007 0.000 2.204 116 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 116 E C 0.238 176.704 176.600 -0.223 0.000 0.989 116 E CA 1.049 57.351 56.400 -0.164 0.000 0.824 116 E CB 0.189 29.733 29.700 -0.260 0.000 0.756 116 E HN 0.352 nan 8.360 nan 0.000 0.477 117 Y N 0.105 120.460 120.300 0.090 0.000 2.681 117 Y HA 0.161 4.711 4.550 -0.001 0.000 0.267 117 Y C 0.728 176.645 175.900 0.029 0.000 1.166 117 Y CA -0.472 57.666 58.100 0.063 0.000 1.209 117 Y CB 0.580 39.032 38.460 -0.012 0.000 1.161 117 Y HN 0.002 nan 8.280 nan 0.000 0.534 118 D N -0.487 120.022 120.400 0.181 0.000 2.183 118 D HA -0.162 4.477 4.640 -0.001 0.000 0.203 118 D C 2.097 178.460 176.300 0.105 0.000 0.969 118 D CA 1.381 55.441 54.000 0.099 0.000 0.842 118 D CB -0.181 40.656 40.800 0.061 0.000 0.957 118 D HN 0.561 nan 8.370 nan 0.000 0.484 119 H N 0.315 119.377 119.070 -0.014 0.000 2.462 119 H HA 0.036 4.592 4.556 -0.001 0.000 0.292 119 H C 0.855 176.181 175.328 -0.003 0.000 1.049 119 H CA 0.119 56.156 56.048 -0.018 0.000 1.334 119 H CB -0.634 29.108 29.762 -0.033 0.000 1.404 119 H HN 0.101 nan 8.280 nan 0.000 0.544 120 I N 2.503 122.775 120.570 -0.496 0.000 2.436 120 I HA 0.006 4.176 4.170 -0.001 0.000 0.289 120 I C 0.688 176.727 176.117 -0.131 0.000 1.083 120 I CA 0.142 61.240 61.300 -0.336 0.000 1.372 120 I CB 0.779 38.609 38.000 -0.284 0.000 1.408 120 I HN 0.027 nan 8.210 nan 0.000 0.516 121 K N 3.032 123.375 120.400 -0.095 0.000 2.464 121 K HA 0.285 4.605 4.320 -0.001 0.000 0.206 121 K C -0.191 176.385 176.600 -0.042 0.000 1.186 121 K CA 0.207 56.461 56.287 -0.055 0.000 0.990 121 K CB 0.612 33.088 32.500 -0.040 0.000 1.003 121 K HN 0.530 nan 8.250 nan 0.000 0.562 122 D N -1.140 119.232 120.400 -0.047 0.000 2.643 122 D HA 0.059 4.698 4.640 -0.001 0.000 0.283 122 D C 0.955 177.228 176.300 -0.044 0.000 1.242 122 D CA -0.240 53.743 54.000 -0.029 0.000 0.863 122 D CB 1.965 42.753 40.800 -0.020 0.000 1.382 122 D HN -0.207 nan 8.370 nan 0.000 0.444 123 V N 0.507 120.403 119.914 -0.030 0.000 2.828 123 V HA -0.130 3.989 4.120 -0.001 0.000 0.260 123 V C 1.522 177.536 176.094 -0.134 0.000 1.101 123 V CA 1.854 64.108 62.300 -0.076 0.000 1.123 123 V CB -1.006 30.805 31.823 -0.021 0.000 0.704 123 V HN 0.574 nan 8.190 nan 0.000 0.493 124 N N 0.250 118.897 118.700 -0.088 0.000 2.416 124 N HA -0.122 4.617 4.740 -0.001 0.000 0.177 124 N C 1.156 176.615 175.510 -0.086 0.000 1.036 124 N CA 1.264 54.263 53.050 -0.085 0.000 0.901 124 N CB -0.368 38.090 38.487 -0.047 0.000 0.976 124 N HN 0.464 nan 8.380 nan 0.000 0.444 125 D N 1.139 121.486 120.400 -0.089 0.000 2.194 125 D HA 0.078 4.718 4.640 -0.001 0.000 0.204 125 D C 0.684 176.914 176.300 -0.117 0.000 0.964 125 D CA 0.190 54.131 54.000 -0.098 0.000 0.846 125 D CB 0.096 40.819 40.800 -0.130 0.000 0.962 125 D HN 0.278 nan 8.370 nan 0.000 0.490 126 L N 2.050 123.193 121.223 -0.132 0.000 2.456 126 L HA 0.159 4.499 4.340 -0.001 0.000 0.272 126 L C -1.986 174.817 176.870 -0.110 0.000 1.189 126 L CA -1.572 53.195 54.840 -0.121 0.000 0.846 126 L CB -0.435 41.522 42.059 -0.171 0.000 1.111 126 L HN -0.197 nan 8.230 nan 0.000 0.475 127 P HA -0.057 nan 4.420 nan 0.000 0.266 127 P C 0.275 177.527 177.300 -0.081 0.000 1.193 127 P CA -0.043 63.031 63.100 -0.044 0.000 0.770 127 P CB 0.641 32.337 31.700 -0.006 0.000 0.836 128 E N 2.913 123.071 120.200 -0.071 0.000 2.110 128 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 128 E C 1.623 178.190 176.600 -0.056 0.000 0.988 128 E CA 1.191 57.541 56.400 -0.084 0.000 0.804 128 E CB -0.861 28.807 29.700 -0.054 0.000 0.745 128 E HN 0.388 nan 8.360 nan 0.000 0.458 129 L N -0.253 120.955 121.223 -0.026 0.000 2.079 129 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 129 L C 2.289 179.166 176.870 0.012 0.000 1.081 129 L CA 1.155 55.994 54.840 -0.002 0.000 0.752 129 L CB -0.225 41.836 42.059 0.004 0.000 0.896 129 L HN 0.320 nan 8.230 nan 0.000 0.433 130 L N -0.683 120.542 121.223 0.003 0.000 2.156 130 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 130 L C 2.366 179.258 176.870 0.036 0.000 1.095 130 L CA 1.602 56.460 54.840 0.030 0.000 0.770 130 L CB -0.462 41.613 42.059 0.026 0.000 0.914 130 L HN 0.110 nan 8.230 nan 0.000 0.439 131 K N -0.513 119.839 120.400 -0.079 0.000 2.026 131 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 131 K C 2.052 178.804 176.600 0.254 0.000 1.048 131 K CA 1.362 57.566 56.287 -0.138 0.000 0.929 131 K CB -0.378 31.711 32.500 -0.685 0.000 0.713 131 K HN 0.431 nan 8.250 nan 0.000 0.439 132 A N 1.411 124.330 122.820 0.166 0.000 2.015 132 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 132 A C 2.120 179.836 177.584 0.220 0.000 1.163 132 A CA 1.404 53.566 52.037 0.209 0.000 0.646 132 A CB -0.412 18.654 19.000 0.109 0.000 0.806 132 A HN 0.403 nan 8.150 nan 0.000 0.448 133 Q N -0.211 119.690 119.800 0.168 0.000 2.020 133 Q HA -0.100 4.240 4.340 -0.001 0.000 0.198 133 Q C 1.950 178.074 176.000 0.207 0.000 0.974 133 Q CA 1.514 57.401 55.803 0.140 0.000 0.829 133 Q CB -0.260 28.520 28.738 0.071 0.000 0.894 133 Q HN 0.637 nan 8.270 nan 0.000 0.433 134 I N 1.353 122.074 120.570 0.252 0.000 2.163 134 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 134 I C 2.582 178.940 176.117 0.402 0.000 1.085 134 I CA 1.190 62.680 61.300 0.316 0.000 1.347 134 I CB -0.517 37.767 38.000 0.473 0.000 1.044 134 I HN 0.332 nan 8.210 nan 0.000 0.408 135 A N -0.130 122.942 122.820 0.420 0.000 1.883 135 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 135 A C 2.373 180.091 177.584 0.223 0.000 1.186 135 A CA 2.040 54.264 52.037 0.312 0.000 0.624 135 A CB -1.066 18.160 19.000 0.377 0.000 0.822 135 A HN 0.570 nan 8.150 nan 0.000 0.444 136 H N -2.182 116.984 119.070 0.159 0.000 2.436 136 H HA -0.076 4.479 4.556 -0.001 0.000 0.294 136 H C 1.903 177.280 175.328 0.081 0.000 1.048 136 H CA 1.569 57.696 56.048 0.130 0.000 1.353 136 H CB -0.196 29.657 29.762 0.152 0.000 1.414 136 H HN 0.479 nan 8.280 nan 0.000 0.536 137 F N 0.807 120.694 119.950 -0.106 0.000 2.060 137 F HA -0.176 4.350 4.527 -0.001 0.000 0.295 137 F C 1.932 177.396 175.800 -0.559 0.000 1.120 137 F CA 1.394 59.150 58.000 -0.407 0.000 1.205 137 F CB -0.843 37.767 39.000 -0.651 0.000 0.986 137 F HN 0.000 nan 8.300 nan 0.000 0.470 138 F N 1.247 121.054 119.950 -0.238 0.000 2.171 138 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 138 F C 2.357 178.002 175.800 -0.258 0.000 1.090 138 F CA 1.793 59.590 58.000 -0.338 0.000 1.293 138 F CB -1.029 37.864 39.000 -0.178 0.000 1.013 138 F HN 0.085 nan 8.300 nan 0.000 0.486 139 E N -1.381 118.714 120.200 -0.175 0.000 2.150 139 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 139 E C 1.398 177.612 176.600 -0.643 0.000 0.985 139 E CA 1.299 57.468 56.400 -0.385 0.000 0.814 139 E CB -0.186 29.206 29.700 -0.513 0.000 0.752 139 E HN 0.485 nan 8.360 nan 0.000 0.466 140 H N -1.257 117.635 119.070 -0.297 0.000 2.755 140 H HA 0.029 4.584 4.556 -0.001 0.000 0.273 140 H C 1.312 176.481 175.328 -0.265 0.000 1.055 140 H CA 0.240 56.120 56.048 -0.281 0.000 1.191 140 H CB 0.293 29.823 29.762 -0.385 0.000 1.536 140 H HN 0.323 nan 8.280 nan 0.000 0.529 141 Y N 1.839 121.778 120.300 -0.602 0.000 2.274 141 Y HA -0.001 4.548 4.550 -0.001 0.000 0.290 141 Y C 0.931 176.621 175.900 -0.351 0.000 1.145 141 Y CA 0.436 58.144 58.100 -0.654 0.000 1.203 141 Y CB -0.409 37.304 38.460 -1.244 0.000 0.984 141 Y HN -0.141 nan 8.280 nan 0.000 0.533 142 K N 0.864 120.926 120.400 -0.562 0.000 2.811 142 K HA 0.064 4.384 4.320 -0.001 0.000 0.217 142 K C 0.138 176.608 176.600 -0.216 0.000 1.115 142 K CA 0.113 56.112 56.287 -0.480 0.000 1.179 142 K CB 0.169 32.290 32.500 -0.631 0.000 0.994 142 K HN 0.161 nan 8.250 nan 0.000 0.464 143 D N 0.882 121.206 120.400 -0.127 0.000 2.178 143 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 143 D C 1.048 177.323 176.300 -0.041 0.000 0.974 143 D CA 1.026 54.999 54.000 -0.044 0.000 0.841 143 D CB 0.312 41.117 40.800 0.009 0.000 0.953 143 D HN 0.220 nan 8.370 nan 0.000 0.478 144 L N 0.452 121.641 121.223 -0.056 0.000 2.728 144 L HA 0.271 4.611 4.340 -0.001 0.000 0.235 144 L C 0.273 177.116 176.870 -0.046 0.000 1.197 144 L CA 0.010 54.826 54.840 -0.039 0.000 0.992 144 L CB 0.035 42.076 42.059 -0.029 0.000 1.263 144 L HN -0.120 nan 8.230 nan 0.000 0.484 145 E N 2.361 122.522 120.200 -0.064 0.000 2.186 145 E HA 0.181 4.531 4.350 -0.001 0.000 0.255 145 E C -0.416 176.163 176.600 -0.035 0.000 0.881 145 E CA -0.619 55.742 56.400 -0.066 0.000 0.752 145 E CB 0.953 30.581 29.700 -0.121 0.000 1.176 145 E HN 0.152 nan 8.360 nan 0.000 0.421 146 K N 2.572 122.963 120.400 -0.015 0.000 2.379 146 K HA 0.357 4.677 4.320 -0.001 0.000 0.284 146 K C 0.607 177.217 176.600 0.017 0.000 1.044 146 K CA 0.224 56.513 56.287 0.005 0.000 0.974 146 K CB 0.934 33.437 32.500 0.004 0.000 0.962 146 K HN 0.679 nan 8.250 nan 0.000 0.474 147 G N 1.805 110.635 108.800 0.050 0.000 2.148 147 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.203 147 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.203 147 G C -0.581 174.384 174.900 0.108 0.000 0.993 147 G CA -0.374 44.776 45.100 0.084 0.000 0.661 147 G HN 0.498 nan 8.290 nan 0.000 0.518 148 K N 0.381 120.832 120.400 0.085 0.000 2.443 148 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 148 K C -0.248 176.409 176.600 0.095 0.000 0.933 148 K CA -0.634 55.646 56.287 -0.011 0.000 0.792 148 K CB 1.731 34.161 32.500 -0.118 0.000 1.185 148 K HN 0.519 nan 8.250 nan 0.000 0.425 149 W N 0.570 121.826 121.300 -0.073 0.000 3.062 149 W HA 0.727 5.387 4.660 -0.001 0.000 0.336 149 W C -1.105 175.382 176.519 -0.053 0.000 1.224 149 W CA -1.180 56.128 57.345 -0.063 0.000 1.159 149 W CB 0.492 29.924 29.460 -0.047 0.000 1.454 149 W HN 0.158 nan 8.180 nan 0.000 0.569 150 V N -0.192 119.795 119.914 0.123 0.000 2.739 150 V HA 0.389 4.509 4.120 -0.001 0.000 0.293 150 V C -1.024 175.114 176.094 0.073 0.000 1.199 150 V CA -1.116 61.168 62.300 -0.027 0.000 0.931 150 V CB 1.160 32.950 31.823 -0.057 0.000 1.052 150 V HN 0.614 nan 8.190 nan 0.000 0.441 151 K N 3.007 123.470 120.400 0.104 0.000 2.268 151 K HA 0.648 4.968 4.320 -0.001 0.000 0.276 151 K C -0.610 175.990 176.600 -0.000 0.000 1.080 151 K CA -0.406 55.933 56.287 0.086 0.000 0.910 151 K CB 1.546 34.124 32.500 0.131 0.000 1.163 151 K HN 0.717 nan 8.250 nan 0.000 0.465 152 V N 5.619 125.517 119.914 -0.026 0.000 2.313 152 V HA 0.019 4.139 4.120 -0.001 0.000 0.252 152 V C 0.914 176.971 176.094 -0.063 0.000 1.112 152 V CA -0.076 62.182 62.300 -0.070 0.000 0.984 152 V CB 0.201 31.984 31.823 -0.067 0.000 1.157 152 V HN 0.883 nan 8.190 nan 0.000 0.493 153 E N 3.249 123.406 120.200 -0.072 0.000 1.964 153 E HA 0.029 4.379 4.350 -0.001 0.000 0.209 153 E C 1.048 177.616 176.600 -0.053 0.000 0.988 153 E CA 1.331 57.702 56.400 -0.048 0.000 0.875 153 E CB 0.071 29.739 29.700 -0.053 0.000 0.813 153 E HN 0.760 nan 8.360 nan 0.000 0.533 154 G N -1.382 107.358 108.800 -0.100 0.000 2.619 154 G HA2 0.347 4.306 3.960 -0.001 0.000 0.305 154 G HA3 0.347 4.306 3.960 -0.001 0.000 0.305 154 G C -1.986 172.800 174.900 -0.190 0.000 1.330 154 G CA -0.996 44.061 45.100 -0.073 0.000 0.789 154 G HN 0.188 nan 8.290 nan 0.000 0.487 155 W N 0.591 121.902 121.300 0.018 0.000 2.375 155 W HA 0.652 5.312 4.660 -0.001 0.000 0.336 155 W C 0.430 176.954 176.519 0.008 0.000 1.160 155 W CA -0.155 57.199 57.345 0.015 0.000 1.266 155 W CB 1.290 30.763 29.460 0.021 0.000 1.195 155 W HN 0.256 nan 8.180 nan 0.000 0.599 156 E N 1.035 121.391 120.200 0.261 0.000 2.340 156 E HA 0.135 4.484 4.350 -0.001 0.000 0.273 156 E C -0.612 176.079 176.600 0.153 0.000 0.891 156 E CA -1.031 55.458 56.400 0.149 0.000 0.757 156 E CB 2.089 31.830 29.700 0.069 0.000 1.231 156 E HN 0.617 nan 8.360 nan 0.000 0.439 157 N N -0.188 118.570 118.700 0.097 0.000 2.354 157 N HA 0.195 4.934 4.740 -0.001 0.000 0.246 157 N C 1.035 176.577 175.510 0.053 0.000 1.285 157 N CA 0.061 53.153 53.050 0.069 0.000 0.925 157 N CB 0.904 39.418 38.487 0.045 0.000 1.174 157 N HN 0.415 nan 8.380 nan 0.000 0.478 158 A N 0.831 123.671 122.820 0.034 0.000 1.903 158 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 158 A C 1.912 179.506 177.584 0.017 0.000 1.191 158 A CA 2.213 54.263 52.037 0.021 0.000 0.638 158 A CB -1.170 17.833 19.000 0.005 0.000 0.823 158 A HN 0.946 nan 8.150 nan 0.000 0.451 159 E N 0.270 120.478 120.200 0.014 0.000 2.418 159 E HA 0.258 4.607 4.350 -0.001 0.000 0.197 159 E C 1.631 178.240 176.600 0.015 0.000 1.026 159 E CA 0.909 57.316 56.400 0.011 0.000 0.862 159 E CB -0.522 29.182 29.700 0.008 0.000 0.799 159 E HN 0.514 nan 8.360 nan 0.000 0.518 160 A N 1.528 124.361 122.820 0.022 0.000 1.897 160 A HA 0.114 4.433 4.320 -0.001 0.000 0.215 160 A C 2.460 180.055 177.584 0.018 0.000 1.181 160 A CA 1.509 53.559 52.037 0.021 0.000 0.620 160 A CB -0.795 18.223 19.000 0.029 0.000 0.821 160 A HN 0.370 nan 8.150 nan 0.000 0.443 161 A N 0.258 123.092 122.820 0.023 0.000 1.873 161 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 161 A C 2.058 179.649 177.584 0.011 0.000 1.186 161 A CA 1.658 53.707 52.037 0.019 0.000 0.616 161 A CB -0.449 18.567 19.000 0.026 0.000 0.823 161 A HN 0.519 nan 8.150 nan 0.000 0.442 162 K N -0.111 120.294 120.400 0.008 0.000 2.280 162 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 162 K C 2.065 178.670 176.600 0.009 0.000 1.047 162 K CA 0.973 57.261 56.287 0.003 0.000 0.942 162 K CB -0.254 32.245 32.500 -0.003 0.000 0.739 162 K HN 0.454 nan 8.250 nan 0.000 0.457 163 A N 1.291 124.119 122.820 0.013 0.000 1.970 163 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 163 A C 2.016 179.614 177.584 0.023 0.000 1.170 163 A CA 1.156 53.203 52.037 0.018 0.000 0.645 163 A CB -0.152 18.857 19.000 0.015 0.000 0.816 163 A HN 0.254 nan 8.150 nan 0.000 0.447 164 E N 0.123 120.334 120.200 0.019 0.000 2.208 164 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 164 E C 1.561 178.183 176.600 0.037 0.000 0.988 164 E CA 0.870 57.282 56.400 0.020 0.000 0.828 164 E CB -0.299 29.405 29.700 0.007 0.000 0.763 164 E HN 0.651 nan 8.360 nan 0.000 0.478 165 I N -0.588 120.005 120.570 0.038 0.000 2.141 165 I HA -0.229 3.940 4.170 -0.001 0.000 0.236 165 I C 2.155 178.331 176.117 0.098 0.000 1.071 165 I CA 0.780 62.112 61.300 0.053 0.000 1.345 165 I CB -0.369 37.640 38.000 0.015 0.000 1.066 165 I HN 0.005 nan 8.210 nan 0.000 0.406 166 V N 1.302 121.262 119.914 0.077 0.000 2.252 166 V HA -0.366 3.754 4.120 -0.001 0.000 0.249 166 V C 2.729 178.909 176.094 0.143 0.000 1.056 166 V CA 2.198 64.569 62.300 0.118 0.000 1.022 166 V CB -1.381 30.484 31.823 0.070 0.000 0.641 166 V HN 0.536 nan 8.190 nan 0.000 0.445 167 A N -0.361 122.510 122.820 0.085 0.000 1.883 167 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 167 A C 2.484 180.102 177.584 0.057 0.000 1.186 167 A CA 2.521 54.593 52.037 0.058 0.000 0.624 167 A CB -0.842 18.179 19.000 0.035 0.000 0.822 167 A HN 0.513 nan 8.150 nan 0.000 0.444 168 S N -1.576 114.167 115.700 0.072 0.000 2.383 168 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 168 S C 1.629 176.282 174.600 0.088 0.000 1.026 168 S CA 1.297 59.536 58.200 0.065 0.000 0.981 168 S CB -0.427 62.818 63.200 0.074 0.000 0.818 168 S HN 0.604 nan 8.310 nan 0.000 0.472 169 F N 2.584 122.547 119.950 0.023 0.000 2.098 169 F HA -0.013 4.514 4.527 -0.001 0.000 0.294 169 F C 2.359 178.172 175.800 0.022 0.000 1.107 169 F CA 1.272 59.292 58.000 0.033 0.000 1.234 169 F CB -0.262 38.756 39.000 0.029 0.000 1.002 169 F HN 0.011 nan 8.300 nan 0.000 0.472 170 E N 0.502 120.700 120.200 -0.005 0.000 2.077 170 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 170 E C 2.329 178.850 176.600 -0.131 0.000 0.989 170 E CA 1.143 57.495 56.400 -0.081 0.000 0.800 170 E CB -0.521 29.198 29.700 0.032 0.000 0.746 170 E HN 0.387 nan 8.360 nan 0.000 0.452 171 R N 0.236 120.686 120.500 -0.083 0.000 2.193 171 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 171 R C 1.897 178.137 176.300 -0.100 0.000 1.110 171 R CA 1.362 57.420 56.100 -0.069 0.000 0.988 171 R CB -0.019 30.260 30.300 -0.034 0.000 0.871 171 R HN 0.119 nan 8.270 nan 0.000 0.458 172 A N -0.235 122.489 122.820 -0.161 0.000 1.997 172 A HA 0.045 4.364 4.320 -0.001 0.000 0.212 172 A C 1.886 179.341 177.584 -0.215 0.000 1.178 172 A CA 0.568 52.508 52.037 -0.162 0.000 0.698 172 A CB -0.077 18.836 19.000 -0.146 0.000 0.842 172 A HN 0.246 nan 8.150 nan 0.000 0.458 173 K N 0.441 120.635 120.400 -0.343 0.000 2.057 173 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 173 K C 0.604 177.103 176.600 -0.167 0.000 1.050 173 K CA 0.914 57.013 56.287 -0.314 0.000 0.935 173 K CB -0.089 32.170 32.500 -0.401 0.000 0.715 173 K HN 0.356 nan 8.250 nan 0.000 0.439 174 N N 2.136 120.755 118.700 -0.135 0.000 3.210 174 N HA -0.013 4.727 4.740 -0.001 0.000 0.314 174 N C -1.067 174.402 175.510 -0.069 0.000 1.291 174 N CA 0.305 53.306 53.050 -0.082 0.000 1.202 174 N CB 0.064 38.513 38.487 -0.064 0.000 1.475 174 N HN 0.148 nan 8.380 nan 0.000 0.554 175 K N 0.000 120.357 120.400 -0.071 0.000 2.780 175 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 175 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 175 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543