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 1i40_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV 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 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 L N 1.190 122.413 121.223 0.001 0.000 2.265 2 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 2 L C 2.407 179.272 176.870 -0.007 0.000 1.117 2 L CA 1.029 55.864 54.840 -0.010 0.000 0.782 2 L CB -0.708 41.356 42.059 0.010 0.000 0.914 2 L HN 0.773 nan 8.230 nan 0.000 0.441 3 L N -1.095 120.140 121.223 0.021 0.000 2.127 3 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 3 L C 1.475 178.436 176.870 0.152 0.000 1.089 3 L CA 1.786 56.663 54.840 0.062 0.000 0.757 3 L CB -1.909 40.204 42.059 0.089 0.000 0.899 3 L HN 0.222 nan 8.230 nan 0.000 0.434 4 N N -0.192 118.560 118.700 0.087 0.000 2.521 4 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 4 N C 0.057 175.612 175.510 0.075 0.000 1.146 4 N CA 0.142 53.249 53.050 0.095 0.000 0.893 4 N CB -0.073 38.439 38.487 0.041 0.000 0.975 4 N HN 0.256 nan 8.380 nan 0.000 0.451 5 V N 2.067 121.996 119.914 0.025 0.000 2.498 5 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 5 V C -1.933 174.231 176.094 0.117 0.000 1.048 5 V CA -1.864 60.427 62.300 -0.014 0.000 0.967 5 V CB 1.348 33.105 31.823 -0.109 0.000 0.988 5 V HN -0.005 nan 8.190 nan 0.000 0.473 6 P HA 0.140 nan 4.420 nan 0.000 0.270 6 P C 0.517 178.023 177.300 0.344 0.000 1.223 6 P CA -0.072 63.221 63.100 0.321 0.000 0.785 6 P CB 0.675 32.553 31.700 0.298 0.000 0.923 7 A N 1.543 124.570 122.820 0.346 0.000 1.978 7 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 7 A C 1.070 178.700 177.584 0.078 0.000 1.170 7 A CA 2.021 54.189 52.037 0.220 0.000 0.636 7 A CB -1.234 17.911 19.000 0.242 0.000 0.810 7 A HN 0.710 nan 8.150 nan 0.000 0.448 8 G N -2.709 106.104 108.800 0.021 0.000 2.377 8 G HA2 0.355 4.315 3.960 -0.000 0.000 0.297 8 G HA3 0.355 4.315 3.960 -0.000 0.000 0.297 8 G C 0.041 174.797 174.900 -0.240 0.000 1.547 8 G CA 0.120 45.050 45.100 -0.284 0.000 0.833 8 G HN 0.082 nan 8.290 nan 0.000 0.583 9 K N -0.957 119.198 120.400 -0.407 0.000 2.155 9 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 9 K C -0.013 176.493 176.600 -0.157 0.000 1.052 9 K CA 1.589 57.758 56.287 -0.197 0.000 0.948 9 K CB 0.194 32.559 32.500 -0.225 0.000 0.728 9 K HN 0.347 nan 8.250 nan 0.000 0.448 10 D N 0.152 120.437 120.400 -0.192 0.000 2.826 10 D HA 0.122 4.761 4.640 -0.000 0.000 0.239 10 D C -1.520 174.682 176.300 -0.164 0.000 1.329 10 D CA -0.409 53.503 54.000 -0.146 0.000 0.854 10 D CB 0.148 40.892 40.800 -0.093 0.000 1.494 10 D HN -0.103 nan 8.370 nan 0.000 0.540 11 L N 2.771 123.857 121.223 -0.229 0.000 2.467 11 L HA 0.331 4.671 4.340 -0.000 0.000 0.270 11 L C -0.923 175.851 176.870 -0.161 0.000 1.205 11 L CA -0.746 53.953 54.840 -0.234 0.000 0.828 11 L CB 0.410 42.228 42.059 -0.401 0.000 1.101 11 L HN 0.268 nan 8.230 nan 0.000 0.479 12 P HA 0.013 nan 4.420 nan 0.000 0.261 12 P C 0.740 177.994 177.300 -0.076 0.000 1.268 12 P CA 0.203 63.245 63.100 -0.096 0.000 0.833 12 P CB 0.609 32.275 31.700 -0.055 0.000 1.231 13 E N 0.791 120.950 120.200 -0.068 0.000 2.216 13 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 13 E C 0.123 176.700 176.600 -0.038 0.000 0.988 13 E CA 0.707 57.079 56.400 -0.047 0.000 0.834 13 E CB -0.252 29.427 29.700 -0.035 0.000 0.772 13 E HN -0.021 nan 8.360 nan 0.000 0.479 14 D N 0.228 120.585 120.400 -0.071 0.000 2.421 14 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 14 D C -0.688 175.468 176.300 -0.240 0.000 1.238 14 D CA -0.554 53.393 54.000 -0.089 0.000 0.919 14 D CB 0.203 40.961 40.800 -0.071 0.000 1.152 14 D HN 0.248 nan 8.370 nan 0.000 0.552 15 I N -0.861 119.564 120.570 -0.243 0.000 2.957 15 I HA 0.650 4.820 4.170 -0.000 0.000 0.310 15 I C -1.258 174.640 176.117 -0.365 0.000 1.063 15 I CA -1.031 60.102 61.300 -0.280 0.000 1.033 15 I CB 1.869 39.791 38.000 -0.129 0.000 1.230 15 I HN -0.028 nan 8.210 nan 0.000 0.447 16 Y N 2.268 122.526 120.300 -0.069 0.000 2.377 16 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 16 Y C -0.201 175.627 175.900 -0.120 0.000 1.011 16 Y CA -1.067 56.980 58.100 -0.088 0.000 1.093 16 Y CB 2.057 40.465 38.460 -0.085 0.000 1.201 16 Y HN 0.262 nan 8.280 nan 0.000 0.455 17 V N 4.154 124.083 119.914 0.025 0.000 2.448 17 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 17 V C -0.544 175.427 176.094 -0.205 0.000 1.025 17 V CA -1.064 61.163 62.300 -0.121 0.000 0.859 17 V CB 1.692 33.452 31.823 -0.106 0.000 0.988 17 V HN 0.520 nan 8.190 nan 0.000 0.431 18 V N 6.221 125.876 119.914 -0.433 0.000 2.408 18 V HA 0.292 4.412 4.120 -0.000 0.000 0.267 18 V C 0.255 176.119 176.094 -0.382 0.000 1.047 18 V CA -0.357 61.654 62.300 -0.483 0.000 0.937 18 V CB 0.986 32.300 31.823 -0.849 0.000 0.999 18 V HN 0.539 nan 8.190 nan 0.000 0.472 19 I N 4.882 125.335 120.570 -0.195 0.000 2.441 19 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 19 I C 1.153 177.238 176.117 -0.054 0.000 1.049 19 I CA 0.365 61.599 61.300 -0.109 0.000 1.381 19 I CB 0.953 38.915 38.000 -0.065 0.000 1.409 19 I HN 0.740 nan 8.210 nan 0.000 0.523 20 E N 5.089 125.290 120.200 0.002 0.000 2.290 20 E HA 0.297 4.647 4.350 -0.000 0.000 0.199 20 E C -0.145 176.501 176.600 0.077 0.000 0.912 20 E CA 0.494 56.935 56.400 0.068 0.000 0.924 20 E CB 0.758 30.555 29.700 0.161 0.000 0.901 20 E HN 0.477 nan 8.360 nan 0.000 0.487 21 I N 2.302 122.910 120.570 0.063 0.000 2.478 21 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 21 I C -2.623 173.523 176.117 0.049 0.000 1.042 21 I CA -2.675 58.655 61.300 0.050 0.000 1.067 21 I CB 2.075 39.970 38.000 -0.175 0.000 1.233 21 I HN -0.222 nan 8.210 nan 0.000 0.431 22 P HA 0.196 nan 4.420 nan 0.000 0.274 22 P C -0.375 176.987 177.300 0.103 0.000 1.237 22 P CA -0.354 62.791 63.100 0.075 0.000 0.793 22 P CB 0.644 32.385 31.700 0.068 0.000 0.977 23 A N 1.988 124.870 122.820 0.103 0.000 2.466 23 A HA 0.159 4.479 4.320 -0.000 0.000 0.238 23 A C 0.965 178.608 177.584 0.097 0.000 1.074 23 A CA 0.464 52.577 52.037 0.125 0.000 0.774 23 A CB -1.163 17.902 19.000 0.108 0.000 1.015 23 A HN 0.742 nan 8.150 nan 0.000 0.498 24 N N -1.998 116.759 118.700 0.095 0.000 2.735 24 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 24 N C -0.221 175.231 175.510 -0.096 0.000 1.083 24 N CA 1.282 54.260 53.050 -0.120 0.000 0.703 24 N CB -1.431 37.001 38.487 -0.091 0.000 1.005 24 N HN 1.288 nan 8.380 nan 0.000 0.550 25 A N -0.636 122.203 122.820 0.031 0.000 2.282 25 A HA 0.609 4.929 4.320 -0.000 0.000 0.324 25 A C -0.106 177.544 177.584 0.109 0.000 1.119 25 A CA -0.515 51.570 52.037 0.080 0.000 0.880 25 A CB 0.622 19.706 19.000 0.139 0.000 1.294 25 A HN 0.300 nan 8.150 nan 0.000 0.493 26 D N 0.825 121.300 120.400 0.123 0.000 2.368 26 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 26 D C -1.869 174.553 176.300 0.204 0.000 1.169 26 D CA -0.866 53.222 54.000 0.147 0.000 0.906 26 D CB 0.289 41.172 40.800 0.139 0.000 1.187 26 D HN 0.201 nan 8.370 nan 0.000 0.435 27 P HA 0.096 nan 4.420 nan 0.000 0.271 27 P C -0.090 177.330 177.300 0.200 0.000 1.535 27 P CA 0.179 63.432 63.100 0.255 0.000 0.820 27 P CB -0.383 31.461 31.700 0.240 0.000 1.606 28 I N 0.201 120.834 120.570 0.105 0.000 2.337 28 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 28 I C 1.001 176.990 176.117 -0.212 0.000 1.046 28 I CA -0.566 60.635 61.300 -0.165 0.000 1.324 28 I CB 0.689 38.472 38.000 -0.362 0.000 1.409 28 I HN -0.187 nan 8.210 nan 0.000 0.494 29 K N 7.126 127.420 120.400 -0.176 0.000 2.284 29 K HA 0.280 4.600 4.320 -0.000 0.000 0.287 29 K C -1.260 175.236 176.600 -0.172 0.000 1.081 29 K CA -0.352 55.914 56.287 -0.035 0.000 0.910 29 K CB 0.419 32.991 32.500 0.120 0.000 1.088 29 K HN 0.345 nan 8.250 nan 0.000 0.478 30 Y N 2.204 122.512 120.300 0.014 0.000 2.376 30 Y HA 0.278 4.828 4.550 -0.000 0.000 0.325 30 Y C 0.009 175.954 175.900 0.075 0.000 1.199 30 Y CA -0.324 57.795 58.100 0.032 0.000 1.206 30 Y CB 1.520 39.996 38.460 0.028 0.000 1.229 30 Y HN 0.526 nan 8.280 nan 0.000 0.480 31 E N 2.150 122.513 120.200 0.272 0.000 2.308 31 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 31 E C -1.282 175.422 176.600 0.173 0.000 0.890 31 E CA -0.855 55.652 56.400 0.178 0.000 0.754 31 E CB 2.134 31.891 29.700 0.095 0.000 1.207 31 E HN 0.352 nan 8.360 nan 0.000 0.426 32 I N 2.237 122.883 120.570 0.127 0.000 2.556 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 32 I C 0.337 176.461 176.117 0.012 0.000 1.114 32 I CA 0.110 61.480 61.300 0.117 0.000 1.418 32 I CB 0.136 38.232 38.000 0.161 0.000 1.394 32 I HN 0.618 nan 8.210 nan 0.000 0.552 33 D N 5.520 125.951 120.400 0.052 0.000 2.312 33 D HA 0.049 4.689 4.640 -0.000 0.000 0.252 33 D C 1.055 177.313 176.300 -0.069 0.000 1.150 33 D CA -0.095 53.841 54.000 -0.107 0.000 0.870 33 D CB 0.938 41.619 40.800 -0.199 0.000 1.153 33 D HN 0.430 nan 8.370 nan 0.000 0.457 34 K N 2.317 122.648 120.400 -0.115 0.000 2.152 34 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 34 K C 1.175 177.747 176.600 -0.046 0.000 1.048 34 K CA 1.389 57.624 56.287 -0.087 0.000 0.933 34 K CB 0.240 32.678 32.500 -0.104 0.000 0.721 34 K HN 0.533 nan 8.250 nan 0.000 0.447 35 E N -0.716 119.455 120.200 -0.048 0.000 2.051 35 E HA -0.100 4.249 4.350 -0.000 0.000 0.189 35 E C 1.935 178.544 176.600 0.015 0.000 0.979 35 E CA 1.485 57.874 56.400 -0.020 0.000 0.803 35 E CB 0.186 29.868 29.700 -0.030 0.000 0.761 35 E HN 0.317 nan 8.360 nan 0.000 0.451 36 S N -1.349 114.376 115.700 0.043 0.000 2.492 36 S HA 0.210 4.679 4.470 -0.000 0.000 0.218 36 S C 1.778 176.427 174.600 0.082 0.000 1.016 36 S CA 0.352 58.603 58.200 0.084 0.000 0.916 36 S CB 0.710 64.011 63.200 0.168 0.000 0.791 36 S HN 0.369 nan 8.310 nan 0.000 0.513 37 G N 1.234 110.081 108.800 0.078 0.000 2.184 37 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.264 37 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.264 37 G C 0.269 175.230 174.900 0.102 0.000 0.975 37 G CA 0.126 45.271 45.100 0.075 0.000 0.642 37 G HN 1.275 nan 8.290 nan 0.000 0.536 38 A N -0.487 122.433 122.820 0.166 0.000 2.302 38 A HA 0.779 5.099 4.320 -0.000 0.000 0.285 38 A C 0.191 177.914 177.584 0.233 0.000 1.105 38 A CA -0.274 51.857 52.037 0.155 0.000 0.816 38 A CB 0.972 20.048 19.000 0.127 0.000 1.067 38 A HN 1.260 nan 8.150 nan 0.000 0.489 39 L N 1.937 123.222 121.223 0.103 0.000 2.283 39 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 39 L C -1.231 175.737 176.870 0.163 0.000 1.073 39 L CA 0.330 55.244 54.840 0.123 0.000 0.822 39 L CB -0.505 41.512 42.059 -0.069 0.000 1.186 39 L HN 0.509 nan 8.230 nan 0.000 0.436 40 F N 3.778 123.797 119.950 0.116 0.000 2.425 40 F HA 0.430 4.957 4.527 -0.000 0.000 0.331 40 F C 0.206 176.102 175.800 0.159 0.000 1.085 40 F CA -0.712 57.358 58.000 0.117 0.000 1.028 40 F CB 1.464 40.496 39.000 0.053 0.000 1.177 40 F HN 0.020 nan 8.300 nan 0.000 0.487 41 V N 3.395 123.428 119.914 0.197 0.000 2.479 41 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 41 V C 0.265 176.329 176.094 -0.050 0.000 1.031 41 V CA 0.180 62.417 62.300 -0.104 0.000 1.038 41 V CB 0.724 32.348 31.823 -0.332 0.000 0.981 41 V HN 0.706 nan 8.190 nan 0.000 0.478 42 D N 2.970 123.315 120.400 -0.092 0.000 2.201 42 D HA 0.123 4.763 4.640 -0.000 0.000 0.209 42 D C 1.000 177.239 176.300 -0.103 0.000 0.961 42 D CA 0.859 54.832 54.000 -0.045 0.000 0.861 42 D CB 0.350 41.154 40.800 0.007 0.000 0.997 42 D HN 0.527 nan 8.370 nan 0.000 0.486 43 R N -1.025 119.350 120.500 -0.209 0.000 2.594 43 R HA 0.293 4.633 4.340 -0.000 0.000 0.265 43 R C -1.814 174.280 176.300 -0.344 0.000 1.070 43 R CA -0.511 55.485 56.100 -0.174 0.000 0.909 43 R CB 0.786 31.061 30.300 -0.043 0.000 1.243 43 R HN -0.260 nan 8.270 nan 0.000 0.455 44 F N 4.361 124.307 119.950 -0.006 0.000 2.350 44 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 44 F C 0.324 176.136 175.800 0.020 0.000 1.122 44 F CA -0.568 57.432 58.000 -0.001 0.000 1.139 44 F CB 1.027 40.026 39.000 -0.002 0.000 1.220 44 F HN 0.165 nan 8.300 nan 0.000 0.499 45 M N 1.752 121.455 119.600 0.173 0.000 2.245 45 M HA 0.035 4.514 4.480 -0.000 0.000 0.344 45 M C 1.323 177.689 176.300 0.110 0.000 1.170 45 M CA 0.457 55.829 55.300 0.119 0.000 1.135 45 M CB 0.731 33.414 32.600 0.138 0.000 1.574 45 M HN 0.539 nan 8.290 nan 0.000 0.452 46 S N 0.751 116.486 115.700 0.058 0.000 2.446 46 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 46 S C 0.839 175.463 174.600 0.040 0.000 1.016 46 S CA 0.537 58.764 58.200 0.045 0.000 0.943 46 S CB -0.107 63.102 63.200 0.016 0.000 0.786 46 S HN 0.872 nan 8.310 nan 0.000 0.508 47 T N 0.668 115.241 114.554 0.031 0.000 2.910 47 T HA 0.618 4.968 4.350 -0.000 0.000 0.293 47 T C 0.091 174.837 174.700 0.077 0.000 1.015 47 T CA -0.609 61.511 62.100 0.034 0.000 1.094 47 T CB 1.419 70.285 68.868 -0.003 0.000 0.968 47 T HN 0.084 nan 8.240 nan 0.000 0.521 48 A N 3.994 126.862 122.820 0.081 0.000 3.118 48 A HA 0.528 4.847 4.320 -0.000 0.000 0.256 48 A C 0.281 177.960 177.584 0.159 0.000 1.667 48 A CA -0.622 51.486 52.037 0.119 0.000 1.338 48 A CB -1.029 18.030 19.000 0.098 0.000 1.127 48 A HN 0.858 nan 8.150 nan 0.000 0.634 49 M N 0.583 120.293 119.600 0.183 0.000 2.644 49 M HA 0.715 5.195 4.480 -0.000 0.000 0.304 49 M C -0.922 175.579 176.300 0.335 0.000 1.215 49 M CA -0.682 54.739 55.300 0.201 0.000 0.871 49 M CB 2.346 35.014 32.600 0.113 0.000 1.740 49 M HN 0.529 nan 8.290 nan 0.000 0.464 50 F N -1.063 119.009 119.950 0.202 0.000 2.576 50 F HA 0.655 5.182 4.527 -0.000 0.000 0.313 50 F C -1.399 174.213 175.800 -0.312 0.000 1.078 50 F CA -1.355 56.695 58.000 0.083 0.000 0.921 50 F CB 0.530 39.573 39.000 0.070 0.000 1.232 50 F HN 0.357 nan 8.300 nan 0.000 0.459 51 Y N 2.851 122.931 120.300 -0.367 0.000 2.721 51 Y HA 0.190 4.740 4.550 -0.000 0.000 0.329 51 Y C -1.525 174.093 175.900 -0.470 0.000 1.211 51 Y CA -0.981 56.576 58.100 -0.906 0.000 1.512 51 Y CB 0.277 38.472 38.460 -0.441 0.000 1.249 51 Y HN 0.441 nan 8.280 nan 0.000 0.549 52 P HA 0.025 nan 4.420 nan 0.000 0.231 52 P C -0.413 176.912 177.300 0.043 0.000 1.168 52 P CA 0.771 63.764 63.100 -0.180 0.000 0.779 52 P CB 0.344 31.922 31.700 -0.203 0.000 0.844 53 C N -1.448 117.894 119.300 0.069 0.000 3.285 53 C HA 0.351 4.811 4.460 -0.000 0.000 0.320 53 C C 0.030 175.108 174.990 0.146 0.000 1.411 53 C CA -1.126 57.962 59.018 0.117 0.000 1.429 53 C CB 1.143 28.956 27.740 0.122 0.000 1.812 53 C HN 0.085 nan 8.230 nan 0.000 0.454 54 N N 0.692 119.462 118.700 0.117 0.000 2.395 54 N HA 0.146 4.886 4.740 -0.000 0.000 0.246 54 N C -1.183 174.430 175.510 0.173 0.000 1.246 54 N CA 0.520 53.637 53.050 0.111 0.000 0.879 54 N CB 0.366 38.888 38.487 0.059 0.000 1.098 54 N HN 0.740 nan 8.380 nan 0.000 0.444 55 Y N -0.514 119.776 120.300 -0.016 0.000 2.457 55 Y HA 0.573 5.123 4.550 -0.000 0.000 0.343 55 Y C 0.067 175.963 175.900 -0.006 0.000 0.994 55 Y CA -0.375 57.724 58.100 -0.001 0.000 1.031 55 Y CB 1.362 39.770 38.460 -0.085 0.000 1.246 55 Y HN 0.646 nan 8.280 nan 0.000 0.449 56 G N 2.964 111.450 108.800 -0.524 0.000 2.635 56 G HA2 0.404 4.364 3.960 -0.000 0.000 0.194 56 G HA3 0.404 4.364 3.960 -0.000 0.000 0.194 56 G C -2.041 172.678 174.900 -0.301 0.000 1.198 56 G CA -0.077 44.814 45.100 -0.349 0.000 0.972 56 G HN 0.923 nan 8.290 nan 0.000 0.520 57 Y N -1.319 118.847 120.300 -0.224 0.000 2.625 57 Y HA 0.796 5.346 4.550 -0.000 0.000 0.338 57 Y C -1.010 174.843 175.900 -0.079 0.000 1.123 57 Y CA -1.721 56.285 58.100 -0.156 0.000 1.046 57 Y CB 1.035 39.419 38.460 -0.126 0.000 1.299 57 Y HN 0.498 nan 8.280 nan 0.000 0.464 58 I N 3.120 123.736 120.570 0.078 0.000 2.304 58 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 58 I C -0.110 176.123 176.117 0.194 0.000 1.018 58 I CA -0.472 60.860 61.300 0.054 0.000 1.260 58 I CB 0.731 38.774 38.000 0.071 0.000 1.390 58 I HN 0.596 nan 8.210 nan 0.000 0.475 59 N N 4.161 122.924 118.700 0.105 0.000 2.415 59 N HA 0.012 4.752 4.740 -0.000 0.000 0.248 59 N C 0.237 175.833 175.510 0.144 0.000 1.271 59 N CA 0.570 53.690 53.050 0.116 0.000 0.913 59 N CB 0.087 38.520 38.487 -0.090 0.000 1.129 59 N HN 0.602 nan 8.380 nan 0.000 0.444 60 H N -2.586 116.590 119.070 0.177 0.000 2.862 60 H HA -0.163 4.393 4.556 -0.000 0.000 0.290 60 H C -0.519 174.898 175.328 0.149 0.000 1.211 60 H CA 0.995 57.125 56.048 0.136 0.000 1.140 60 H CB -1.979 27.885 29.762 0.171 0.000 1.341 60 H HN 0.640 nan 8.280 nan 0.000 0.392 61 T N -1.594 113.088 114.554 0.212 0.000 2.908 61 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 61 T C -0.604 174.141 174.700 0.075 0.000 1.034 61 T CA -1.142 61.055 62.100 0.162 0.000 1.010 61 T CB 2.809 71.787 68.868 0.183 0.000 1.068 61 T HN 0.158 nan 8.240 nan 0.000 0.481 62 L N 1.962 123.211 121.223 0.043 0.000 2.457 62 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 62 L C -0.346 176.530 176.870 0.010 0.000 0.979 62 L CA -0.130 54.716 54.840 0.010 0.000 0.857 62 L CB 1.662 43.714 42.059 -0.010 0.000 1.213 62 L HN 0.904 nan 8.230 nan 0.000 0.418 63 S N 3.961 119.664 115.700 0.005 0.000 2.655 63 S HA 0.421 4.891 4.470 -0.000 0.000 0.265 63 S C 1.388 175.981 174.600 -0.011 0.000 1.240 63 S CA -0.638 57.563 58.200 0.001 0.000 0.986 63 S CB 1.041 64.240 63.200 -0.001 0.000 0.985 63 S HN 0.705 nan 8.310 nan 0.000 0.562 64 L N 1.069 122.284 121.223 -0.013 0.000 2.265 64 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 64 L C 1.727 178.582 176.870 -0.026 0.000 1.117 64 L CA 1.018 55.847 54.840 -0.018 0.000 0.782 64 L CB -0.650 41.399 42.059 -0.017 0.000 0.914 64 L HN 0.688 nan 8.230 nan 0.000 0.441 65 D N -0.672 119.710 120.400 -0.029 0.000 2.349 65 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 65 D C 1.510 177.786 176.300 -0.039 0.000 1.029 65 D CA 0.803 54.780 54.000 -0.038 0.000 0.879 65 D CB 0.111 40.886 40.800 -0.041 0.000 0.906 65 D HN 0.239 nan 8.370 nan 0.000 0.528 66 G N -0.536 108.243 108.800 -0.035 0.000 2.195 66 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 66 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 66 G C -0.268 174.603 174.900 -0.049 0.000 0.984 66 G CA 0.213 45.289 45.100 -0.040 0.000 0.633 66 G HN 0.444 nan 8.290 nan 0.000 0.525 67 D N 0.730 121.102 120.400 -0.047 0.000 2.340 67 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 67 D C -2.490 173.781 176.300 -0.049 0.000 0.988 67 D CA -1.455 52.505 54.000 -0.067 0.000 0.959 67 D CB 1.631 42.392 40.800 -0.065 0.000 1.226 67 D HN 0.004 nan 8.370 nan 0.000 0.509 68 P HA -0.006 nan 4.420 nan 0.000 0.269 68 P C -0.187 177.135 177.300 0.036 0.000 1.217 68 P CA -0.330 62.771 63.100 0.002 0.000 0.783 68 P CB 0.504 32.207 31.700 0.005 0.000 0.898 69 V N 2.679 122.635 119.914 0.071 0.000 2.617 69 V HA -0.044 4.076 4.120 -0.000 0.000 0.304 69 V C 0.525 176.647 176.094 0.046 0.000 1.040 69 V CA 0.701 63.032 62.300 0.052 0.000 1.149 69 V CB -0.484 31.372 31.823 0.054 0.000 0.914 69 V HN 0.489 nan 8.190 nan 0.000 0.487 70 D N 3.902 124.311 120.400 0.014 0.000 2.264 70 D HA 0.507 5.147 4.640 -0.000 0.000 0.250 70 D C -0.404 175.867 176.300 -0.049 0.000 1.113 70 D CA 0.011 53.985 54.000 -0.044 0.000 0.871 70 D CB 1.968 42.809 40.800 0.068 0.000 1.167 70 D HN 0.297 nan 8.370 nan 0.000 0.447 71 V N 2.554 122.379 119.914 -0.148 0.000 2.760 71 V HA 0.338 4.458 4.120 -0.000 0.000 0.309 71 V C -0.072 176.024 176.094 0.003 0.000 1.077 71 V CA -0.880 61.394 62.300 -0.043 0.000 0.910 71 V CB 2.054 33.846 31.823 -0.052 0.000 1.008 71 V HN 0.335 nan 8.190 nan 0.000 0.424 72 L N 4.116 125.430 121.223 0.151 0.000 2.289 72 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 72 L C -0.634 176.292 176.870 0.093 0.000 1.049 72 L CA -0.587 54.382 54.840 0.216 0.000 0.804 72 L CB 1.743 43.978 42.059 0.294 0.000 1.195 72 L HN 0.425 nan 8.230 nan 0.000 0.428 73 V N 4.443 124.391 119.914 0.057 0.000 2.380 73 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 73 V C -2.180 173.887 176.094 -0.045 0.000 1.015 73 V CA -1.627 60.656 62.300 -0.029 0.000 0.834 73 V CB 1.438 33.232 31.823 -0.048 0.000 1.009 73 V HN 0.573 nan 8.190 nan 0.000 0.428 74 P HA 0.353 nan 4.420 nan 0.000 0.275 74 P C -0.277 176.908 177.300 -0.191 0.000 1.227 74 P CA 0.267 63.316 63.100 -0.085 0.000 0.781 74 P CB 1.195 32.864 31.700 -0.051 0.000 0.906 75 T N -1.162 113.395 114.554 0.004 0.000 2.864 75 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 75 T C -2.072 172.710 174.700 0.136 0.000 1.166 75 T CA -1.656 60.493 62.100 0.083 0.000 1.007 75 T CB 1.281 70.188 68.868 0.064 0.000 1.219 75 T HN 0.125 nan 8.240 nan 0.000 0.506 76 P HA 0.106 nan 4.420 nan 0.000 0.222 76 P C -0.593 176.445 177.300 -0.437 0.000 1.153 76 P CA 0.844 63.805 63.100 -0.231 0.000 0.798 76 P CB -0.087 31.381 31.700 -0.388 0.000 0.796 77 Y N -1.393 118.956 120.300 0.081 0.000 2.524 77 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 77 Y C -2.498 173.431 175.900 0.047 0.000 1.005 77 Y CA -3.282 54.850 58.100 0.054 0.000 1.025 77 Y CB 0.422 38.907 38.460 0.041 0.000 1.275 77 Y HN -0.297 nan 8.280 nan 0.000 0.460 78 P HA 0.164 nan 4.420 nan 0.000 0.271 78 P C -0.584 176.771 177.300 0.092 0.000 1.216 78 P CA -0.027 63.139 63.100 0.109 0.000 0.776 78 P CB 0.666 32.416 31.700 0.084 0.000 0.881 79 L N 2.208 123.471 121.223 0.065 0.000 2.439 79 L HA 0.234 4.574 4.340 -0.000 0.000 0.259 79 L C 1.003 177.884 176.870 0.017 0.000 1.129 79 L CA -0.830 54.033 54.840 0.039 0.000 0.803 79 L CB 0.358 42.431 42.059 0.023 0.000 1.161 79 L HN 0.264 nan 8.230 nan 0.000 0.462 80 Q N 1.345 121.143 119.800 -0.004 0.000 2.286 80 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 80 Q C -2.243 173.729 176.000 -0.046 0.000 0.941 80 Q CA -1.813 53.975 55.803 -0.025 0.000 0.912 80 Q CB 0.855 29.573 28.738 -0.033 0.000 1.192 80 Q HN 0.223 nan 8.270 nan 0.000 0.410 81 P HA -0.003 nan 4.420 nan 0.000 0.265 81 P C 0.663 177.899 177.300 -0.106 0.000 1.193 81 P CA 0.856 63.889 63.100 -0.113 0.000 0.765 81 P CB 0.440 31.999 31.700 -0.236 0.000 0.823 82 G N 1.666 110.414 108.800 -0.086 0.000 2.195 82 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 82 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 82 G C 0.413 175.266 174.900 -0.079 0.000 0.984 82 G CA 0.303 45.359 45.100 -0.074 0.000 0.633 82 G HN 0.801 nan 8.290 nan 0.000 0.525 83 S N -0.839 114.815 115.700 -0.077 0.000 2.645 83 S HA 0.757 5.227 4.470 -0.000 0.000 0.266 83 S C -0.023 174.517 174.600 -0.099 0.000 1.258 83 S CA -0.067 58.087 58.200 -0.077 0.000 0.990 83 S CB 2.482 65.650 63.200 -0.054 0.000 0.967 83 S HN 1.120 nan 8.310 nan 0.000 0.556 84 V N 0.920 120.773 119.914 -0.102 0.000 2.540 84 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 84 V C 0.018 176.078 176.094 -0.056 0.000 1.035 84 V CA -0.558 61.672 62.300 -0.117 0.000 0.873 84 V CB 1.559 33.266 31.823 -0.194 0.000 0.992 84 V HN 1.050 nan 8.190 nan 0.000 0.428 85 T N 4.626 119.178 114.554 -0.004 0.000 2.848 85 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 85 T C -0.341 174.440 174.700 0.135 0.000 0.995 85 T CA -0.609 61.520 62.100 0.049 0.000 0.970 85 T CB 1.056 69.933 68.868 0.015 0.000 0.976 85 T HN 0.727 nan 8.240 nan 0.000 0.441 86 R N 3.064 123.669 120.500 0.174 0.000 2.442 86 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 86 R C -0.237 176.096 176.300 0.055 0.000 1.069 86 R CA -0.220 55.936 56.100 0.093 0.000 1.022 86 R CB -0.348 29.968 30.300 0.026 0.000 0.976 86 R HN 0.855 nan 8.270 nan 0.000 0.443 87 C N 1.774 121.080 119.300 0.009 0.000 3.323 87 C HA 0.709 5.169 4.460 -0.000 0.000 0.324 87 C C -1.050 173.949 174.990 0.015 0.000 1.428 87 C CA -1.258 57.770 59.018 0.018 0.000 1.368 87 C CB 1.738 29.460 27.740 -0.030 0.000 1.731 87 C HN 0.985 nan 8.230 nan 0.000 0.455 88 R N 1.360 121.850 120.500 -0.017 0.000 2.502 88 R HA 0.612 4.952 4.340 -0.000 0.000 0.300 88 R C -2.970 173.306 176.300 -0.039 0.000 0.984 88 R CA -1.122 54.960 56.100 -0.030 0.000 0.882 88 R CB 2.305 32.569 30.300 -0.060 0.000 1.180 88 R HN 0.727 nan 8.270 nan 0.000 0.444 89 P HA 0.008 nan 4.420 nan 0.000 0.271 89 P C 0.266 177.559 177.300 -0.011 0.000 1.216 89 P CA -0.111 62.980 63.100 -0.015 0.000 0.776 89 P CB 1.530 33.226 31.700 -0.008 0.000 0.881 90 V N -0.485 119.431 119.914 0.003 0.000 3.485 90 V HA 0.633 4.753 4.120 -0.000 0.000 0.280 90 V C 0.427 176.541 176.094 0.034 0.000 1.495 90 V CA 0.642 62.942 62.300 0.000 0.000 1.018 90 V CB 0.166 31.973 31.823 -0.027 0.000 0.818 90 V HN 0.756 nan 8.190 nan 0.000 0.436 91 G N -0.859 107.992 108.800 0.086 0.000 2.356 91 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 91 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 91 G C -2.050 172.990 174.900 0.232 0.000 1.423 91 G CA 0.117 45.318 45.100 0.167 0.000 0.806 91 G HN 1.030 nan 8.290 nan 0.000 0.527 92 V N -0.258 119.836 119.914 0.300 0.000 2.891 92 V HA 0.727 4.847 4.120 -0.000 0.000 0.304 92 V C -1.644 174.434 176.094 -0.027 0.000 1.171 92 V CA -0.826 61.552 62.300 0.131 0.000 0.943 92 V CB 1.764 33.613 31.823 0.044 0.000 1.037 92 V HN 1.158 nan 8.190 nan 0.000 0.427 93 L N 7.019 127.986 121.223 -0.426 0.000 2.265 93 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 93 L C -0.121 176.484 176.870 -0.441 0.000 1.033 93 L CA 0.006 54.353 54.840 -0.822 0.000 0.814 93 L CB 1.015 42.293 42.059 -1.302 0.000 1.203 93 L HN 0.567 nan 8.230 nan 0.000 0.423 94 K N 6.885 127.091 120.400 -0.323 0.000 2.174 94 K HA 0.639 4.959 4.320 -0.000 0.000 0.275 94 K C -0.353 176.131 176.600 -0.194 0.000 1.015 94 K CA -0.169 55.997 56.287 -0.201 0.000 0.933 94 K CB 1.422 33.853 32.500 -0.115 0.000 1.025 94 K HN 0.853 nan 8.250 nan 0.000 0.463 95 M N -1.523 117.990 119.600 -0.145 0.000 2.682 95 M HA 0.422 4.902 4.480 -0.000 0.000 0.272 95 M C -1.100 175.161 176.300 -0.065 0.000 1.232 95 M CA -0.756 54.484 55.300 -0.100 0.000 0.849 95 M CB 2.115 34.643 32.600 -0.120 0.000 1.695 95 M HN 0.171 nan 8.290 nan 0.000 0.481 96 T N 1.574 116.117 114.554 -0.018 0.000 2.797 96 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 96 T C -1.063 173.563 174.700 -0.123 0.000 0.991 96 T CA -0.400 61.690 62.100 -0.017 0.000 0.979 96 T CB 1.332 70.265 68.868 0.109 0.000 0.943 96 T HN 0.810 nan 8.240 nan 0.000 0.444 97 D N 0.433 120.613 120.400 -0.367 0.000 2.727 97 D HA 0.264 4.904 4.640 -0.000 0.000 0.264 97 D C 1.229 176.733 176.300 -1.327 0.000 1.101 97 D CA -0.801 52.723 54.000 -0.793 0.000 1.122 97 D CB 0.425 40.955 40.800 -0.450 0.000 1.390 97 D HN 0.366 nan 8.370 nan 0.000 0.606 98 E N -0.217 119.075 120.200 -1.513 0.000 2.265 98 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 98 E C 1.284 177.601 176.600 -0.470 0.000 0.996 98 E CA 1.386 57.064 56.400 -1.204 0.000 0.832 98 E CB -0.486 28.715 29.700 -0.832 0.000 0.756 98 E HN 0.462 nan 8.360 nan 0.000 0.491 99 A N 0.605 123.195 122.820 -0.383 0.000 2.220 99 A HA 0.539 4.859 4.320 -0.000 0.000 0.211 99 A C 1.106 178.601 177.584 -0.148 0.000 1.176 99 A CA 0.712 52.630 52.037 -0.197 0.000 0.834 99 A CB 0.305 19.209 19.000 -0.159 0.000 0.868 99 A HN 0.544 nan 8.150 nan 0.000 0.488 100 G N -0.854 107.837 108.800 -0.182 0.000 2.320 100 G HA2 0.221 4.181 3.960 -0.000 0.000 0.274 100 G HA3 0.221 4.181 3.960 -0.000 0.000 0.274 100 G C -1.609 173.229 174.900 -0.103 0.000 1.324 100 G CA -0.815 44.224 45.100 -0.101 0.000 0.957 100 G HN 0.030 nan 8.290 nan 0.000 0.481 101 E N 0.489 120.651 120.200 -0.064 0.000 2.392 101 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 101 E C -0.695 175.861 176.600 -0.073 0.000 1.024 101 E CA 0.465 56.828 56.400 -0.061 0.000 0.903 101 E CB 1.581 31.256 29.700 -0.041 0.000 0.963 101 E HN 0.560 nan 8.360 nan 0.000 0.432 102 D N 0.591 120.942 120.400 -0.082 0.000 2.362 102 D HA 0.264 4.904 4.640 -0.000 0.000 0.232 102 D C -1.288 174.948 176.300 -0.107 0.000 1.329 102 D CA -0.255 53.698 54.000 -0.079 0.000 0.944 102 D CB 0.440 41.198 40.800 -0.070 0.000 1.471 102 D HN 0.418 nan 8.370 nan 0.000 0.533 103 A N 3.264 126.022 122.820 -0.103 0.000 2.425 103 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 103 A C -0.061 177.436 177.584 -0.144 0.000 1.084 103 A CA -0.159 51.798 52.037 -0.133 0.000 0.781 103 A CB 0.494 19.445 19.000 -0.082 0.000 1.019 103 A HN 0.272 nan 8.150 nan 0.000 0.490 104 K N 2.849 123.116 120.400 -0.222 0.000 2.449 104 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 104 K C -1.096 175.454 176.600 -0.084 0.000 0.989 104 K CA -0.464 55.712 56.287 -0.186 0.000 0.916 104 K CB 1.216 33.442 32.500 -0.456 0.000 1.136 104 K HN 0.510 nan 8.250 nan 0.000 0.439 105 L N 1.569 122.793 121.223 0.001 0.000 2.453 105 L HA 0.297 4.637 4.340 -0.000 0.000 0.261 105 L C 0.131 177.067 176.870 0.110 0.000 1.179 105 L CA -0.328 54.542 54.840 0.051 0.000 0.813 105 L CB 0.723 42.802 42.059 0.034 0.000 1.110 105 L HN 0.214 nan 8.230 nan 0.000 0.466 106 V N 1.271 121.274 119.914 0.149 0.000 2.448 106 V HA 0.841 4.961 4.120 -0.000 0.000 0.295 106 V C -0.201 175.925 176.094 0.054 0.000 1.025 106 V CA -0.634 61.748 62.300 0.136 0.000 0.859 106 V CB 1.348 33.290 31.823 0.198 0.000 0.988 106 V HN 0.854 nan 8.190 nan 0.000 0.431 107 A N 4.291 127.114 122.820 0.006 0.000 2.414 107 A HA 0.922 5.242 4.320 -0.000 0.000 0.306 107 A C -0.648 176.875 177.584 -0.102 0.000 1.054 107 A CA -0.603 51.411 52.037 -0.037 0.000 0.724 107 A CB 2.028 21.007 19.000 -0.034 0.000 1.267 107 A HN 1.338 nan 8.150 nan 0.000 0.418 108 V N -0.605 119.225 119.914 -0.139 0.000 2.732 108 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 108 V C -2.889 173.077 176.094 -0.214 0.000 1.053 108 V CA -2.811 59.315 62.300 -0.290 0.000 0.957 108 V CB 1.160 32.823 31.823 -0.267 0.000 1.018 108 V HN 0.633 nan 8.190 nan 0.000 0.452 109 P HA 0.008 nan 4.420 nan 0.000 0.264 109 P C -0.180 177.145 177.300 0.042 0.000 1.183 109 P CA 0.494 63.555 63.100 -0.065 0.000 0.763 109 P CB -0.020 31.669 31.700 -0.020 0.000 0.807 110 H N 2.460 121.524 119.070 -0.011 0.000 2.871 110 H HA -0.019 4.537 4.556 -0.000 0.000 0.355 110 H C 1.483 176.831 175.328 0.033 0.000 1.092 110 H CA 0.883 56.929 56.048 -0.003 0.000 1.420 110 H CB 0.829 30.579 29.762 -0.021 0.000 1.400 110 H HN 0.314 nan 8.280 nan 0.000 0.604 111 S N 3.019 118.560 115.700 -0.265 0.000 2.420 111 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 111 S C 1.848 176.500 174.600 0.088 0.000 1.023 111 S CA 1.165 59.321 58.200 -0.074 0.000 0.991 111 S CB 0.024 63.118 63.200 -0.176 0.000 0.792 111 S HN 0.594 nan 8.310 nan 0.000 0.488 112 K N 0.117 120.679 120.400 0.270 0.000 2.217 112 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 112 K C 1.680 178.371 176.600 0.151 0.000 1.051 112 K CA 0.667 57.084 56.287 0.217 0.000 0.952 112 K CB -0.245 32.391 32.500 0.227 0.000 0.736 112 K HN 0.343 nan 8.250 nan 0.000 0.453 113 L N -0.164 121.159 121.223 0.167 0.000 2.209 113 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 113 L C 0.947 177.889 176.870 0.120 0.000 1.094 113 L CA 0.720 55.636 54.840 0.127 0.000 0.790 113 L CB -0.044 42.093 42.059 0.130 0.000 0.932 113 L HN -0.064 nan 8.230 nan 0.000 0.447 114 S N -1.634 114.142 115.700 0.126 0.000 2.614 114 S HA 0.208 4.678 4.470 -0.000 0.000 0.280 114 S C 0.207 174.865 174.600 0.098 0.000 1.111 114 S CA -0.627 57.641 58.200 0.113 0.000 0.847 114 S CB 0.722 64.012 63.200 0.149 0.000 1.079 114 S HN 0.283 nan 8.310 nan 0.000 0.452 115 K N 2.062 122.500 120.400 0.063 0.000 2.459 115 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 115 K C 1.287 177.912 176.600 0.041 0.000 1.030 115 K CA 0.816 57.130 56.287 0.045 0.000 1.026 115 K CB -0.096 32.419 32.500 0.026 0.000 0.809 115 K HN 0.682 nan 8.250 nan 0.000 0.504 116 E N 0.924 121.132 120.200 0.012 0.000 2.097 116 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 116 E C 0.442 176.923 176.600 -0.197 0.000 1.000 116 E CA 1.480 57.789 56.400 -0.151 0.000 0.804 116 E CB -0.103 29.398 29.700 -0.332 0.000 0.740 116 E HN 0.588 nan 8.360 nan 0.000 0.454 117 Y N 0.016 120.339 120.300 0.039 0.000 2.485 117 Y HA 0.122 4.672 4.550 -0.000 0.000 0.260 117 Y C 1.140 176.958 175.900 -0.137 0.000 1.173 117 Y CA -0.178 57.877 58.100 -0.076 0.000 1.252 117 Y CB 0.494 38.903 38.460 -0.085 0.000 1.123 117 Y HN 0.018 nan 8.280 nan 0.000 0.524 118 D N -0.281 120.161 120.400 0.069 0.000 2.182 118 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 118 D C 2.084 178.386 176.300 0.003 0.000 0.986 118 D CA 1.550 55.562 54.000 0.021 0.000 0.847 118 D CB -0.337 40.480 40.800 0.029 0.000 0.942 118 D HN 0.584 nan 8.370 nan 0.000 0.467 119 H N -0.055 119.010 119.070 -0.008 0.000 2.521 119 H HA 0.007 4.563 4.556 -0.000 0.000 0.286 119 H C 0.644 175.971 175.328 -0.002 0.000 1.034 119 H CA 0.273 56.312 56.048 -0.015 0.000 1.278 119 H CB -0.348 29.394 29.762 -0.032 0.000 1.386 119 H HN 0.142 nan 8.280 nan 0.000 0.567 120 I N 2.711 122.994 120.570 -0.477 0.000 2.281 120 I HA 0.044 4.214 4.170 -0.000 0.000 0.293 120 I C 0.528 176.567 176.117 -0.130 0.000 1.085 120 I CA -0.213 60.911 61.300 -0.293 0.000 1.257 120 I CB 1.105 38.937 38.000 -0.280 0.000 1.430 120 I HN -0.019 nan 8.210 nan 0.000 0.489 121 K N 2.788 123.140 120.400 -0.079 0.000 2.335 121 K HA 0.242 4.562 4.320 -0.000 0.000 0.195 121 K C 0.186 176.762 176.600 -0.039 0.000 1.058 121 K CA 0.497 56.755 56.287 -0.049 0.000 0.988 121 K CB 0.361 32.843 32.500 -0.030 0.000 0.880 121 K HN 0.522 nan 8.250 nan 0.000 0.513 122 D N -1.698 118.678 120.400 -0.040 0.000 2.677 122 D HA 0.034 4.674 4.640 -0.000 0.000 0.298 122 D C 0.348 176.621 176.300 -0.045 0.000 1.250 122 D CA -0.411 53.572 54.000 -0.028 0.000 0.888 122 D CB 1.648 42.438 40.800 -0.016 0.000 1.397 122 D HN -0.263 nan 8.370 nan 0.000 0.461 123 V N 1.617 121.510 119.914 -0.037 0.000 2.490 123 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 123 V C 1.351 177.364 176.094 -0.136 0.000 1.061 123 V CA 1.803 64.053 62.300 -0.084 0.000 1.064 123 V CB -0.497 31.315 31.823 -0.019 0.000 0.670 123 V HN 0.411 nan 8.190 nan 0.000 0.461 124 N N 0.652 119.302 118.700 -0.083 0.000 2.453 124 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 124 N C 1.244 176.711 175.510 -0.072 0.000 1.041 124 N CA 1.413 54.416 53.050 -0.079 0.000 0.900 124 N CB -0.310 38.152 38.487 -0.041 0.000 0.961 124 N HN 0.584 nan 8.380 nan 0.000 0.443 125 D N 0.159 120.520 120.400 -0.066 0.000 2.333 125 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 125 D C 0.625 176.889 176.300 -0.059 0.000 0.984 125 D CA 0.039 54.013 54.000 -0.044 0.000 0.873 125 D CB 0.463 41.237 40.800 -0.043 0.000 0.935 125 D HN 0.217 nan 8.370 nan 0.000 0.521 126 L N 1.973 123.131 121.223 -0.108 0.000 2.456 126 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 126 L C -2.018 174.791 176.870 -0.101 0.000 1.189 126 L CA -1.533 53.238 54.840 -0.115 0.000 0.846 126 L CB 0.082 42.012 42.059 -0.216 0.000 1.111 126 L HN -0.283 nan 8.230 nan 0.000 0.475 127 P HA -0.040 nan 4.420 nan 0.000 0.265 127 P C 0.209 177.464 177.300 -0.075 0.000 1.193 127 P CA 0.050 63.127 63.100 -0.037 0.000 0.765 127 P CB 0.694 32.395 31.700 0.001 0.000 0.823 128 E N 2.970 123.132 120.200 -0.063 0.000 2.085 128 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 128 E C 1.509 178.089 176.600 -0.032 0.000 0.994 128 E CA 1.295 57.656 56.400 -0.066 0.000 0.801 128 E CB -0.770 28.908 29.700 -0.036 0.000 0.743 128 E HN 0.310 nan 8.360 nan 0.000 0.453 129 L N -0.065 121.152 121.223 -0.010 0.000 2.046 129 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 129 L C 2.199 179.084 176.870 0.026 0.000 1.077 129 L CA 1.579 56.425 54.840 0.011 0.000 0.747 129 L CB -0.697 41.369 42.059 0.012 0.000 0.896 129 L HN 0.356 nan 8.230 nan 0.000 0.432 130 L N -0.452 120.780 121.223 0.016 0.000 2.017 130 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 130 L C 2.458 179.370 176.870 0.069 0.000 1.073 130 L CA 1.850 56.713 54.840 0.039 0.000 0.745 130 L CB -0.695 41.382 42.059 0.030 0.000 0.894 130 L HN 0.223 nan 8.230 nan 0.000 0.432 131 K N -0.531 119.852 120.400 -0.028 0.000 2.057 131 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 131 K C 2.079 178.857 176.600 0.296 0.000 1.049 131 K CA 1.382 57.663 56.287 -0.011 0.000 0.931 131 K CB -0.419 31.747 32.500 -0.556 0.000 0.714 131 K HN 0.499 nan 8.250 nan 0.000 0.440 132 A N 1.487 124.410 122.820 0.172 0.000 1.902 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 132 A C 2.063 179.782 177.584 0.224 0.000 1.181 132 A CA 1.260 53.422 52.037 0.209 0.000 0.623 132 A CB -0.364 18.707 19.000 0.118 0.000 0.818 132 A HN 0.284 nan 8.150 nan 0.000 0.443 133 Q N -0.575 119.322 119.800 0.161 0.000 2.084 133 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 133 Q C 2.120 178.242 176.000 0.204 0.000 0.978 133 Q CA 1.492 57.375 55.803 0.134 0.000 0.844 133 Q CB -0.317 28.455 28.738 0.057 0.000 0.898 133 Q HN 0.752 nan 8.270 nan 0.000 0.426 134 I N 0.727 121.455 120.570 0.264 0.000 2.179 134 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 134 I C 2.483 178.848 176.117 0.413 0.000 1.088 134 I CA 1.083 62.592 61.300 0.348 0.000 1.357 134 I CB -0.433 37.861 38.000 0.489 0.000 1.051 134 I HN 0.125 nan 8.210 nan 0.000 0.409 135 A N -0.104 122.956 122.820 0.401 0.000 1.902 135 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 135 A C 2.357 180.083 177.584 0.237 0.000 1.181 135 A CA 1.818 54.022 52.037 0.277 0.000 0.623 135 A CB -1.071 18.095 19.000 0.277 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.443 136 H N -1.653 117.525 119.070 0.180 0.000 2.353 136 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 136 H C 1.938 177.344 175.328 0.130 0.000 1.090 136 H CA 1.978 58.135 56.048 0.181 0.000 1.327 136 H CB -0.369 29.489 29.762 0.161 0.000 1.383 136 H HN 0.487 nan 8.280 nan 0.000 0.508 137 F N 0.785 120.711 119.950 -0.040 0.000 2.069 137 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 137 F C 2.065 177.574 175.800 -0.486 0.000 1.113 137 F CA 1.726 59.519 58.000 -0.345 0.000 1.214 137 F CB -0.888 37.759 39.000 -0.589 0.000 0.978 137 F HN 0.027 nan 8.300 nan 0.000 0.474 138 F N 0.715 120.538 119.950 -0.213 0.000 2.234 138 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 138 F C 2.424 178.137 175.800 -0.145 0.000 1.087 138 F CA 1.527 59.368 58.000 -0.264 0.000 1.340 138 F CB -0.869 38.060 39.000 -0.117 0.000 1.031 138 F HN 0.053 nan 8.300 nan 0.000 0.500 139 E N -0.787 119.348 120.200 -0.109 0.000 2.153 139 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 139 E C 1.720 177.978 176.600 -0.570 0.000 0.988 139 E CA 1.600 57.800 56.400 -0.334 0.000 0.811 139 E CB -0.204 29.216 29.700 -0.466 0.000 0.746 139 E HN 0.408 nan 8.360 nan 0.000 0.466 140 H N -2.032 116.884 119.070 -0.258 0.000 3.058 140 H HA 0.030 4.586 4.556 -0.000 0.000 0.258 140 H C 1.245 176.425 175.328 -0.247 0.000 1.015 140 H CA 0.690 56.576 56.048 -0.270 0.000 1.210 140 H CB 0.011 29.529 29.762 -0.406 0.000 1.481 140 H HN 0.315 nan 8.280 nan 0.000 0.492 141 Y N 1.443 121.405 120.300 -0.563 0.000 2.333 141 Y HA 0.020 4.570 4.550 -0.000 0.000 0.290 141 Y C 1.245 176.941 175.900 -0.340 0.000 1.144 141 Y CA 0.430 58.150 58.100 -0.634 0.000 1.228 141 Y CB -0.226 37.457 38.460 -1.295 0.000 0.985 141 Y HN -0.194 nan 8.280 nan 0.000 0.542 142 K N 0.759 120.799 120.400 -0.600 0.000 2.410 142 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 142 K C 0.477 176.957 176.600 -0.201 0.000 1.023 142 K CA 0.308 56.303 56.287 -0.486 0.000 1.149 142 K CB 0.049 32.239 32.500 -0.516 0.000 0.859 142 K HN 0.377 nan 8.250 nan 0.000 0.514 143 D N 0.793 121.116 120.400 -0.127 0.000 2.218 143 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 143 D C 1.345 177.623 176.300 -0.037 0.000 0.976 143 D CA 0.916 54.890 54.000 -0.044 0.000 0.853 143 D CB 0.279 41.089 40.800 0.016 0.000 0.939 143 D HN 0.207 nan 8.370 nan 0.000 0.481 144 L N -0.031 121.161 121.223 -0.052 0.000 2.693 144 L HA 0.211 4.551 4.340 -0.000 0.000 0.235 144 L C 0.687 177.536 176.870 -0.036 0.000 1.127 144 L CA -0.124 54.697 54.840 -0.032 0.000 0.914 144 L CB 0.430 42.477 42.059 -0.020 0.000 1.193 144 L HN -0.163 nan 8.230 nan 0.000 0.502 145 E N 1.396 121.560 120.200 -0.059 0.000 2.046 145 E HA 0.057 4.407 4.350 -0.000 0.000 0.279 145 E C 0.784 177.370 176.600 -0.025 0.000 0.989 145 E CA -0.173 56.195 56.400 -0.053 0.000 0.798 145 E CB 1.122 30.761 29.700 -0.101 0.000 1.086 145 E HN 0.062 nan 8.360 nan 0.000 0.399 146 K N 2.658 123.054 120.400 -0.007 0.000 2.032 146 K HA -0.187 4.133 4.320 -0.000 0.000 0.218 146 K C 1.382 178.003 176.600 0.036 0.000 1.054 146 K CA 1.993 58.287 56.287 0.012 0.000 0.941 146 K CB -0.180 32.326 32.500 0.010 0.000 0.720 146 K HN 0.573 nan 8.250 nan 0.000 0.449 147 G N 0.280 109.092 108.800 0.021 0.000 3.314 147 G HA2 0.072 4.032 3.960 -0.000 0.000 0.238 147 G HA3 0.072 4.032 3.960 -0.000 0.000 0.238 147 G C -0.497 174.414 174.900 0.019 0.000 1.184 147 G CA -0.096 45.024 45.100 0.035 0.000 0.806 147 G HN 0.137 nan 8.290 nan 0.000 0.536 148 K N 0.419 120.828 120.400 0.015 0.000 2.523 148 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 148 K C -1.333 175.277 176.600 0.017 0.000 0.932 148 K CA -0.932 55.300 56.287 -0.091 0.000 0.812 148 K CB 2.456 34.873 32.500 -0.139 0.000 1.326 148 K HN 0.366 nan 8.250 nan 0.000 0.433 149 W N 0.146 121.383 121.300 -0.104 0.000 3.137 149 W HA 0.676 5.336 4.660 -0.000 0.000 0.324 149 W C -1.863 174.605 176.519 -0.085 0.000 1.253 149 W CA -0.942 56.337 57.345 -0.109 0.000 1.183 149 W CB 0.447 29.856 29.460 -0.085 0.000 1.424 149 W HN 0.180 nan 8.180 nan 0.000 0.566 150 V N 1.981 122.073 119.914 0.296 0.000 2.733 150 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 150 V C -0.614 175.624 176.094 0.240 0.000 1.084 150 V CA -1.044 61.367 62.300 0.185 0.000 0.905 150 V CB 2.059 33.954 31.823 0.121 0.000 1.010 150 V HN 0.497 nan 8.190 nan 0.000 0.424 151 K N 3.299 123.851 120.400 0.254 0.000 2.394 151 K HA 0.645 4.965 4.320 -0.000 0.000 0.260 151 K C -0.886 175.745 176.600 0.052 0.000 0.967 151 K CA -0.652 55.714 56.287 0.130 0.000 0.855 151 K CB 2.295 34.889 32.500 0.155 0.000 1.101 151 K HN 0.451 nan 8.250 nan 0.000 0.433 152 V N 3.535 123.449 119.914 -0.000 0.000 2.555 152 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 152 V C 1.026 177.098 176.094 -0.037 0.000 1.044 152 V CA 0.308 62.585 62.300 -0.038 0.000 1.026 152 V CB 0.990 32.787 31.823 -0.043 0.000 0.981 152 V HN 0.836 nan 8.190 nan 0.000 0.480 153 E N 2.808 122.968 120.200 -0.067 0.000 2.110 153 E HA 0.432 4.782 4.350 -0.000 0.000 0.193 153 E C 0.825 177.396 176.600 -0.048 0.000 0.950 153 E CA 0.725 57.099 56.400 -0.044 0.000 0.840 153 E CB 0.575 30.251 29.700 -0.040 0.000 0.809 153 E HN 0.906 nan 8.360 nan 0.000 0.465 154 G N -0.160 108.570 108.800 -0.116 0.000 2.339 154 G HA2 0.164 4.124 3.960 -0.000 0.000 0.302 154 G HA3 0.164 4.124 3.960 -0.000 0.000 0.302 154 G C -2.021 172.791 174.900 -0.146 0.000 1.425 154 G CA -1.135 43.915 45.100 -0.083 0.000 0.899 154 G HN 0.039 nan 8.290 nan 0.000 0.619 155 W N 0.655 121.968 121.300 0.022 0.000 2.313 155 W HA 0.633 5.293 4.660 -0.000 0.000 0.328 155 W C 0.760 177.286 176.519 0.012 0.000 1.197 155 W CA -0.053 57.302 57.345 0.017 0.000 1.235 155 W CB 1.135 30.609 29.460 0.023 0.000 1.158 155 W HN 0.566 nan 8.180 nan 0.000 0.578 156 E N 1.097 121.458 120.200 0.268 0.000 2.410 156 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 156 E C -0.367 176.337 176.600 0.173 0.000 0.937 156 E CA -1.178 55.320 56.400 0.164 0.000 0.793 156 E CB 1.336 31.087 29.700 0.085 0.000 1.314 156 E HN 0.403 nan 8.360 nan 0.000 0.447 157 N N -0.196 118.567 118.700 0.105 0.000 2.418 157 N HA 0.193 4.933 4.740 -0.000 0.000 0.283 157 N C 0.543 176.091 175.510 0.063 0.000 1.267 157 N CA 0.049 53.145 53.050 0.077 0.000 0.975 157 N CB 0.160 38.675 38.487 0.047 0.000 1.167 157 N HN 0.482 nan 8.380 nan 0.000 0.581 158 A N -0.643 122.201 122.820 0.039 0.000 1.972 158 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 158 A C 1.852 179.449 177.584 0.022 0.000 1.169 158 A CA 1.092 53.145 52.037 0.027 0.000 0.635 158 A CB -0.691 18.314 19.000 0.008 0.000 0.810 158 A HN 0.721 nan 8.150 nan 0.000 0.446 159 E N -0.029 120.182 120.200 0.020 0.000 2.077 159 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 159 E C 2.363 178.975 176.600 0.020 0.000 0.989 159 E CA 1.191 57.600 56.400 0.016 0.000 0.800 159 E CB -0.471 29.238 29.700 0.014 0.000 0.746 159 E HN 0.582 nan 8.360 nan 0.000 0.452 160 A N 1.471 124.308 122.820 0.029 0.000 1.902 160 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 160 A C 2.425 180.025 177.584 0.027 0.000 1.181 160 A CA 2.005 54.060 52.037 0.029 0.000 0.623 160 A CB -0.536 18.487 19.000 0.038 0.000 0.818 160 A HN 0.272 nan 8.150 nan 0.000 0.443 161 A N -0.135 122.705 122.820 0.035 0.000 1.877 161 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 161 A C 2.115 179.711 177.584 0.019 0.000 1.186 161 A CA 1.837 53.892 52.037 0.031 0.000 0.620 161 A CB -0.461 18.564 19.000 0.041 0.000 0.822 161 A HN 0.535 nan 8.150 nan 0.000 0.443 162 K N -0.353 120.055 120.400 0.013 0.000 2.097 162 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 162 K C 2.279 178.885 176.600 0.010 0.000 1.049 162 K CA 1.083 57.373 56.287 0.004 0.000 0.933 162 K CB -0.325 32.173 32.500 -0.004 0.000 0.717 162 K HN 0.456 nan 8.250 nan 0.000 0.442 163 A N 1.428 124.257 122.820 0.015 0.000 1.902 163 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 163 A C 2.070 179.669 177.584 0.026 0.000 1.181 163 A CA 1.824 53.873 52.037 0.020 0.000 0.623 163 A CB -0.401 18.610 19.000 0.018 0.000 0.818 163 A HN 0.286 nan 8.150 nan 0.000 0.443 164 E N 0.393 120.607 120.200 0.023 0.000 2.077 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 164 E C 1.679 178.303 176.600 0.041 0.000 0.989 164 E CA 1.523 57.938 56.400 0.026 0.000 0.800 164 E CB -0.422 29.288 29.700 0.016 0.000 0.746 164 E HN 0.643 nan 8.360 nan 0.000 0.452 165 I N -0.473 120.120 120.570 0.037 0.000 2.127 165 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 165 I C 2.273 178.444 176.117 0.089 0.000 1.075 165 I CA 1.047 62.378 61.300 0.051 0.000 1.334 165 I CB -0.336 37.672 38.000 0.013 0.000 1.040 165 I HN 0.047 nan 8.210 nan 0.000 0.405 166 V N 0.976 120.929 119.914 0.065 0.000 2.295 166 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 166 V C 2.710 178.884 176.094 0.134 0.000 1.049 166 V CA 2.006 64.368 62.300 0.102 0.000 1.024 166 V CB -1.050 30.807 31.823 0.057 0.000 0.648 166 V HN 0.507 nan 8.190 nan 0.000 0.447 167 A N -0.440 122.430 122.820 0.083 0.000 1.908 167 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 167 A C 2.461 180.089 177.584 0.072 0.000 1.181 167 A CA 2.419 54.495 52.037 0.066 0.000 0.627 167 A CB -0.643 18.381 19.000 0.040 0.000 0.818 167 A HN 0.519 nan 8.150 nan 0.000 0.445 168 S N -1.554 114.199 115.700 0.089 0.000 2.414 168 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 168 S C 1.579 176.249 174.600 0.118 0.000 1.022 168 S CA 0.948 59.197 58.200 0.081 0.000 0.958 168 S CB -0.421 62.825 63.200 0.076 0.000 0.797 168 S HN 0.606 nan 8.310 nan 0.000 0.493 169 F N 2.953 122.919 119.950 0.026 0.000 2.102 169 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 169 F C 2.259 178.073 175.800 0.023 0.000 1.105 169 F CA 1.377 59.397 58.000 0.034 0.000 1.239 169 F CB -0.167 38.851 39.000 0.029 0.000 0.991 169 F HN 0.051 nan 8.300 nan 0.000 0.474 170 E N 0.216 120.438 120.200 0.037 0.000 2.106 170 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 170 E C 2.349 178.885 176.600 -0.105 0.000 0.984 170 E CA 0.836 57.195 56.400 -0.068 0.000 0.806 170 E CB -0.506 29.221 29.700 0.045 0.000 0.750 170 E HN 0.443 nan 8.360 nan 0.000 0.458 171 R N 0.571 121.038 120.500 -0.054 0.000 2.096 171 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 171 R C 2.176 178.425 176.300 -0.086 0.000 1.127 171 R CA 1.319 57.387 56.100 -0.053 0.000 0.968 171 R CB -0.098 30.189 30.300 -0.023 0.000 0.861 171 R HN 0.127 nan 8.270 nan 0.000 0.440 172 A N 0.923 123.672 122.820 -0.118 0.000 1.930 172 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 172 A C 2.031 179.508 177.584 -0.178 0.000 1.175 172 A CA 1.337 53.302 52.037 -0.120 0.000 0.627 172 A CB -0.406 18.540 19.000 -0.091 0.000 0.815 172 A HN 0.306 nan 8.150 nan 0.000 0.443 173 K N -0.194 120.026 120.400 -0.301 0.000 2.097 173 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 173 K C 1.180 177.678 176.600 -0.170 0.000 1.050 173 K CA 1.673 57.773 56.287 -0.312 0.000 0.938 173 K CB -0.217 32.020 32.500 -0.439 0.000 0.718 173 K HN 0.591 nan 8.250 nan 0.000 0.442 174 N N 0.890 119.509 118.700 -0.135 0.000 2.353 174 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 174 N C -0.032 175.440 175.510 -0.064 0.000 1.098 174 N CA -0.158 52.842 53.050 -0.083 0.000 0.872 174 N CB 0.253 38.700 38.487 -0.066 0.000 0.970 174 N HN 0.235 nan 8.380 nan 0.000 0.467 175 K N 0.000 120.359 120.400 -0.068 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 175 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543