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 2ii5_1_D DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 189 K N 0.257 120.656 120.400 -0.003 0.000 2.522 189 K HA 0.410 4.730 4.320 0.000 0.000 0.275 189 K C -1.683 174.914 176.600 -0.004 0.000 1.006 189 K CA -0.774 55.511 56.287 -0.003 0.000 0.890 189 K CB 1.964 34.462 32.500 -0.003 0.000 1.475 189 K HN -0.061 nan 8.250 nan 0.000 0.441 190 D N 2.381 122.778 120.400 -0.005 0.000 2.346 190 D HA 0.038 4.678 4.640 0.000 0.000 0.260 190 D C -0.250 176.047 176.300 -0.006 0.000 1.252 190 D CA 0.394 54.391 54.000 -0.006 0.000 0.895 190 D CB 0.411 41.208 40.800 -0.006 0.000 1.097 190 D HN 0.209 nan 8.370 nan 0.000 0.489 191 R N 2.058 122.554 120.500 -0.006 0.000 2.295 191 R HA 0.330 4.670 4.340 0.000 0.000 0.324 191 R C -0.921 175.375 176.300 -0.008 0.000 0.968 191 R CA -0.414 55.682 56.100 -0.006 0.000 0.837 191 R CB 0.687 30.984 30.300 -0.005 0.000 1.133 191 R HN 0.171 nan 8.270 nan 0.000 0.450 192 T N 4.923 119.473 114.554 -0.007 0.000 2.767 192 T HA 0.231 4.581 4.350 0.000 0.000 0.288 192 T C -0.713 173.984 174.700 -0.006 0.000 0.963 192 T CA -0.474 61.621 62.100 -0.008 0.000 1.019 192 T CB 1.007 69.871 68.868 -0.007 0.000 0.923 192 T HN 0.707 nan 8.240 nan 0.000 0.468 193 E N 2.917 123.112 120.200 -0.008 0.000 2.343 193 E HA 0.520 4.870 4.350 0.000 0.000 0.278 193 E C -2.767 173.829 176.600 -0.006 0.000 0.910 193 E CA -2.167 54.230 56.400 -0.005 0.000 0.757 193 E CB 0.864 30.562 29.700 -0.004 0.000 1.218 193 E HN 0.246 nan 8.360 nan 0.000 0.435 194 P HA -0.052 nan 4.420 nan 0.000 0.263 194 P C -0.214 177.088 177.300 0.005 0.000 1.168 194 P CA -0.234 62.868 63.100 0.004 0.000 0.759 194 P CB 0.347 32.053 31.700 0.010 0.000 0.782 195 V N 4.290 124.206 119.914 0.003 0.000 2.485 195 V HA 0.005 4.125 4.120 0.000 0.000 0.287 195 V C 1.099 177.224 176.094 0.052 0.000 1.022 195 V CA 0.489 62.796 62.300 0.011 0.000 1.067 195 V CB -0.399 31.430 31.823 0.010 0.000 0.967 195 V HN 0.490 nan 8.190 nan 0.000 0.479 196 K N 3.185 123.644 120.400 0.098 0.000 2.139 196 K HA 0.643 4.963 4.320 0.000 0.000 0.243 196 K C 1.225 177.903 176.600 0.131 0.000 0.983 196 K CA 0.105 56.454 56.287 0.103 0.000 0.890 196 K CB 1.571 34.127 32.500 0.092 0.000 1.090 196 K HN 0.784 nan 8.250 nan 0.000 0.445 197 G N 1.689 110.529 108.800 0.066 0.000 2.699 197 G HA2 -0.380 3.580 3.960 0.000 0.000 0.347 197 G HA3 -0.380 3.580 3.960 0.000 0.000 0.347 197 G C 0.680 175.588 174.900 0.012 0.000 1.225 197 G CA 1.023 46.145 45.100 0.038 0.000 0.973 197 G HN 0.657 nan 8.290 nan 0.000 0.551 198 F N 1.116 121.039 119.950 -0.046 0.000 2.797 198 F HA 0.285 4.812 4.527 0.000 0.000 0.302 198 F C 2.426 178.146 175.800 -0.133 0.000 1.130 198 F CA 0.931 58.876 58.000 -0.093 0.000 1.387 198 F CB 0.220 39.147 39.000 -0.122 0.000 1.107 198 F HN 0.473 nan 8.300 nan 0.000 0.577 199 H N -0.565 118.604 119.070 0.165 0.000 2.495 199 H HA -0.068 4.488 4.556 0.000 0.000 0.287 199 H C 1.973 177.335 175.328 0.057 0.000 1.033 199 H CA 1.029 57.138 56.048 0.101 0.000 1.307 199 H CB 0.134 29.935 29.762 0.065 0.000 1.401 199 H HN 0.133 nan 8.280 nan 0.000 0.555 200 K N 0.281 120.747 120.400 0.109 0.000 2.147 200 K HA -0.104 4.216 4.320 0.000 0.000 0.205 200 K C 2.353 178.971 176.600 0.031 0.000 1.049 200 K CA 0.877 57.188 56.287 0.041 0.000 0.936 200 K CB -0.020 32.466 32.500 -0.023 0.000 0.722 200 K HN 0.262 nan 8.250 nan 0.000 0.446 201 A N 1.278 124.118 122.820 0.033 0.000 1.972 201 A HA -0.163 4.157 4.320 0.000 0.000 0.219 201 A C 2.075 179.700 177.584 0.067 0.000 1.169 201 A CA 1.344 53.407 52.037 0.044 0.000 0.635 201 A CB -0.357 18.703 19.000 0.100 0.000 0.810 201 A HN 0.259 nan 8.150 nan 0.000 0.446 202 M N -0.699 118.957 119.600 0.094 0.000 2.236 202 M HA -0.072 4.408 4.480 0.000 0.000 0.266 202 M C 1.916 178.252 176.300 0.061 0.000 1.070 202 M CA 1.201 56.552 55.300 0.085 0.000 1.137 202 M CB -0.085 32.584 32.600 0.114 0.000 1.378 202 M HN 0.229 nan 8.290 nan 0.000 0.426 203 V N 1.032 120.982 119.914 0.060 0.000 2.287 203 V HA -0.330 3.790 4.120 0.000 0.000 0.248 203 V C 2.248 178.357 176.094 0.026 0.000 1.053 203 V CA 2.351 64.673 62.300 0.037 0.000 1.027 203 V CB -0.926 30.916 31.823 0.032 0.000 0.646 203 V HN 0.538 nan 8.190 nan 0.000 0.447 204 K N 0.071 120.486 120.400 0.025 0.000 1.984 204 K HA -0.179 4.141 4.320 0.000 0.000 0.209 204 K C 2.168 178.781 176.600 0.022 0.000 1.046 204 K CA 2.187 58.484 56.287 0.017 0.000 0.934 204 K CB -0.676 31.828 32.500 0.008 0.000 0.717 204 K HN 0.423 nan 8.250 nan 0.000 0.438 205 T N 1.534 116.105 114.554 0.029 0.000 2.624 205 T HA -0.190 4.160 4.350 0.000 0.000 0.268 205 T C 1.816 176.534 174.700 0.031 0.000 1.041 205 T CA 1.874 63.993 62.100 0.031 0.000 1.159 205 T CB -0.151 68.740 68.868 0.038 0.000 0.863 205 T HN 0.203 nan 8.240 nan 0.000 0.434 206 M N 1.136 120.753 119.600 0.028 0.000 2.175 206 M HA 0.048 4.528 4.480 0.000 0.000 0.264 206 M C 2.655 178.965 176.300 0.017 0.000 1.063 206 M CA 1.019 56.332 55.300 0.021 0.000 1.119 206 M CB -1.464 31.144 32.600 0.014 0.000 1.377 206 M HN 0.141 nan 8.290 nan 0.000 0.415 207 S N 0.997 116.706 115.700 0.016 0.000 2.383 207 S HA -0.097 4.373 4.470 0.000 0.000 0.229 207 S C 1.998 176.610 174.600 0.019 0.000 1.030 207 S CA 1.451 59.659 58.200 0.013 0.000 1.002 207 S CB -0.250 62.956 63.200 0.011 0.000 0.829 207 S HN 0.583 nan 8.310 nan 0.000 0.467 208 A N 0.886 123.720 122.820 0.024 0.000 2.016 208 A HA 0.361 4.681 4.320 0.000 0.000 0.217 208 A C 2.207 179.817 177.584 0.043 0.000 1.162 208 A CA 1.190 53.243 52.037 0.027 0.000 0.662 208 A CB -0.699 18.315 19.000 0.024 0.000 0.812 208 A HN 0.486 nan 8.150 nan 0.000 0.450 209 A N -0.034 122.819 122.820 0.055 0.000 2.125 209 A HA 0.023 4.343 4.320 0.000 0.000 0.219 209 A C 1.905 179.559 177.584 0.116 0.000 1.156 209 A CA 1.068 53.168 52.037 0.105 0.000 0.671 209 A CB -0.618 18.452 19.000 0.117 0.000 0.794 209 A HN 0.493 nan 8.150 nan 0.000 0.459 210 L N -0.668 120.589 121.223 0.057 0.000 2.265 210 L HA -0.162 4.178 4.340 0.000 0.000 0.215 210 L C 1.931 178.841 176.870 0.066 0.000 1.117 210 L CA 0.953 55.821 54.840 0.046 0.000 0.782 210 L CB -0.345 41.726 42.059 0.020 0.000 0.914 210 L HN 0.280 nan 8.230 nan 0.000 0.441 211 K N 0.420 120.858 120.400 0.063 0.000 2.486 211 K HA 0.138 4.458 4.320 0.000 0.000 0.194 211 K C 0.538 177.177 176.600 0.064 0.000 1.033 211 K CA 0.571 56.889 56.287 0.051 0.000 1.004 211 K CB 0.172 32.692 32.500 0.034 0.000 0.798 211 K HN 0.339 nan 8.250 nan 0.000 0.495 212 I N 3.129 123.764 120.570 0.107 0.000 2.328 212 I HA 0.153 4.324 4.170 0.000 0.000 0.287 212 I C -2.453 173.774 176.117 0.182 0.000 1.012 212 I CA -2.523 58.832 61.300 0.092 0.000 1.195 212 I CB 1.455 39.465 38.000 0.016 0.000 1.350 212 I HN -0.317 nan 8.210 nan 0.000 0.464 213 P HA 0.054 nan 4.420 nan 0.000 0.263 213 P C -0.813 176.604 177.300 0.194 0.000 1.276 213 P CA 0.009 63.205 63.100 0.159 0.000 0.986 213 P CB -0.195 31.569 31.700 0.108 0.000 1.105 214 H N 2.713 121.846 119.070 0.105 0.000 2.819 214 H HA 0.266 4.822 4.556 0.000 0.000 0.303 214 H C -0.325 175.124 175.328 0.202 0.000 1.058 214 H CA 0.246 56.366 56.048 0.121 0.000 1.471 214 H CB -0.152 29.645 29.762 0.058 0.000 1.480 214 H HN 0.287 nan 8.280 nan 0.000 0.517 215 F N 2.989 123.036 119.950 0.161 0.000 2.427 215 F HA 0.564 5.091 4.527 0.000 0.000 0.346 215 F C 0.253 176.151 175.800 0.163 0.000 1.120 215 F CA -0.939 57.173 58.000 0.186 0.000 1.033 215 F CB 1.120 40.281 39.000 0.268 0.000 1.126 215 F HN 0.513 nan 8.300 nan 0.000 0.462 216 G N 5.095 113.529 108.800 -0.610 0.000 2.379 216 G HA2 0.447 4.407 3.960 0.000 0.000 0.327 216 G HA3 0.447 4.407 3.960 0.000 0.000 0.327 216 G C -2.450 172.028 174.900 -0.704 0.000 1.145 216 G CA -0.556 44.255 45.100 -0.481 0.000 0.905 216 G HN 0.787 nan 8.290 nan 0.000 0.466 217 Y N 1.060 121.093 120.300 -0.445 0.000 2.421 217 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 217 Y C -0.587 175.320 175.900 0.012 0.000 0.996 217 Y CA -1.087 56.879 58.100 -0.224 0.000 1.046 217 Y CB 1.486 39.903 38.460 -0.071 0.000 1.226 217 Y HN 0.673 nan 8.280 nan 0.000 0.445 218 C N 4.239 123.168 119.300 -0.617 0.000 2.971 218 C HA 0.768 5.228 4.460 0.000 0.000 0.310 218 C C -1.024 173.726 174.990 -0.401 0.000 1.285 218 C CA -0.487 58.323 59.018 -0.346 0.000 1.593 218 C CB 1.987 29.560 27.740 -0.278 0.000 2.076 218 C HN 0.929 nan 8.230 nan 0.000 0.472 219 D N -0.501 119.874 120.400 -0.042 0.000 2.665 219 D HA 0.332 4.972 4.640 0.000 0.000 0.287 219 D C -1.652 174.724 176.300 0.126 0.000 1.266 219 D CA -0.391 53.623 54.000 0.022 0.000 0.830 219 D CB 1.762 42.601 40.800 0.064 0.000 1.356 219 D HN 0.721 nan 8.370 nan 0.000 0.437 220 E N 0.539 120.794 120.200 0.092 0.000 2.179 220 E HA 0.572 4.922 4.350 0.000 0.000 0.275 220 E C -1.462 175.162 176.600 0.039 0.000 0.945 220 E CA -0.799 55.626 56.400 0.041 0.000 0.792 220 E CB 1.836 31.560 29.700 0.040 0.000 1.125 220 E HN 0.147 nan 8.360 nan 0.000 0.397 221 V N 4.019 123.934 119.914 0.002 0.000 2.588 221 V HA 0.266 4.386 4.120 0.000 0.000 0.304 221 V C -1.224 174.843 176.094 -0.045 0.000 1.042 221 V CA -0.770 61.527 62.300 -0.004 0.000 0.877 221 V CB 1.879 33.705 31.823 0.006 0.000 0.996 221 V HN 0.794 nan 8.190 nan 0.000 0.425 222 D N 5.722 126.095 120.400 -0.045 0.000 2.393 222 D HA 0.242 4.882 4.640 0.000 0.000 0.232 222 D C 0.546 176.804 176.300 -0.070 0.000 1.192 222 D CA 0.056 54.023 54.000 -0.055 0.000 0.882 222 D CB 0.996 41.769 40.800 -0.044 0.000 1.038 222 D HN 0.631 nan 8.370 nan 0.000 0.499 223 L N 3.240 124.418 121.223 -0.074 0.000 2.741 223 L HA 0.045 4.385 4.340 0.000 0.000 0.237 223 L C 1.877 178.709 176.870 -0.062 0.000 1.178 223 L CA -0.090 54.706 54.840 -0.073 0.000 0.973 223 L CB 0.038 42.048 42.059 -0.082 0.000 1.255 223 L HN 0.282 nan 8.230 nan 0.000 0.498 224 T N -0.600 113.919 114.554 -0.058 0.000 2.635 224 T HA -0.225 4.125 4.350 0.000 0.000 0.267 224 T C 1.738 176.410 174.700 -0.046 0.000 1.040 224 T CA 1.436 63.508 62.100 -0.046 0.000 1.156 224 T CB 0.017 68.860 68.868 -0.042 0.000 0.863 224 T HN 0.347 nan 8.240 nan 0.000 0.430 225 E N 0.575 120.738 120.200 -0.061 0.000 2.051 225 E HA -0.070 4.280 4.350 0.000 0.000 0.192 225 E C 2.298 178.844 176.600 -0.090 0.000 0.991 225 E CA 0.804 57.162 56.400 -0.069 0.000 0.799 225 E CB -0.360 29.290 29.700 -0.083 0.000 0.748 225 E HN 0.394 nan 8.360 nan 0.000 0.449 226 L N 0.836 121.993 121.223 -0.111 0.000 2.083 226 L HA -0.180 4.160 4.340 0.000 0.000 0.209 226 L C 2.415 179.222 176.870 -0.105 0.000 1.083 226 L CA 0.831 55.561 54.840 -0.182 0.000 0.752 226 L CB -0.103 41.849 42.059 -0.178 0.000 0.899 226 L HN 0.017 nan 8.230 nan 0.000 0.433 227 V N 0.135 120.060 119.914 0.018 0.000 2.343 227 V HA -0.331 3.789 4.120 0.000 0.000 0.247 227 V C 2.492 178.590 176.094 0.006 0.000 1.051 227 V CA 2.204 64.566 62.300 0.103 0.000 1.036 227 V CB -0.642 31.233 31.823 0.086 0.000 0.654 227 V HN 0.499 nan 8.190 nan 0.000 0.451 228 K N 0.152 120.536 120.400 -0.027 0.000 2.026 228 K HA -0.209 4.111 4.320 0.000 0.000 0.208 228 K C 2.184 178.751 176.600 -0.055 0.000 1.048 228 K CA 1.764 58.030 56.287 -0.034 0.000 0.929 228 K CB -0.344 32.138 32.500 -0.031 0.000 0.713 228 K HN 0.310 nan 8.250 nan 0.000 0.439 229 L N 2.003 123.172 121.223 -0.090 0.000 2.012 229 L HA -0.179 4.161 4.340 0.000 0.000 0.210 229 L C 2.504 179.308 176.870 -0.110 0.000 1.073 229 L CA 2.049 56.827 54.840 -0.103 0.000 0.748 229 L CB -0.826 41.141 42.059 -0.153 0.000 0.891 229 L HN 0.280 nan 8.230 nan 0.000 0.431 230 R N -0.818 119.558 120.500 -0.207 0.000 2.081 230 R HA -0.166 4.174 4.340 0.000 0.000 0.235 230 R C 2.085 178.330 176.300 -0.091 0.000 1.131 230 R CA 1.414 57.406 56.100 -0.180 0.000 0.960 230 R CB -0.320 29.735 30.300 -0.408 0.000 0.856 230 R HN 0.406 nan 8.270 nan 0.000 0.436 231 E N 1.245 121.399 120.200 -0.078 0.000 2.065 231 E HA -0.255 4.095 4.350 0.000 0.000 0.201 231 E C 1.822 178.406 176.600 -0.028 0.000 1.016 231 E CA 2.125 58.499 56.400 -0.044 0.000 0.818 231 E CB -0.282 29.401 29.700 -0.027 0.000 0.749 231 E HN 0.732 nan 8.360 nan 0.000 0.453 232 E N 0.411 120.598 120.200 -0.022 0.000 2.347 232 E HA -0.110 4.240 4.350 0.000 0.000 0.196 232 E C 2.072 178.677 176.600 0.008 0.000 1.008 232 E CA 0.522 56.916 56.400 -0.009 0.000 0.852 232 E CB -0.266 29.429 29.700 -0.008 0.000 0.783 232 E HN 0.244 nan 8.360 nan 0.000 0.505 233 L N 0.482 121.719 121.223 0.023 0.000 2.509 233 L HA 0.068 4.408 4.340 0.000 0.000 0.222 233 L C 2.307 179.212 176.870 0.057 0.000 1.123 233 L CA 0.238 55.111 54.840 0.055 0.000 0.856 233 L CB -0.084 42.045 42.059 0.116 0.000 0.985 233 L HN 0.050 nan 8.230 nan 0.000 0.456 234 K N 0.749 121.171 120.400 0.038 0.000 2.002 234 K HA -0.131 4.189 4.320 0.000 0.000 0.209 234 K C -0.405 176.250 176.600 0.092 0.000 1.048 234 K CA 1.410 57.732 56.287 0.059 0.000 0.930 234 K CB -1.116 31.397 32.500 0.021 0.000 0.714 234 K HN 0.240 nan 8.250 nan 0.000 0.438 235 P HA -0.197 nan 4.420 nan 0.000 0.216 235 P C 1.385 178.745 177.300 0.099 0.000 1.154 235 P CA 1.404 64.540 63.100 0.060 0.000 0.865 235 P CB -0.209 31.496 31.700 0.009 0.000 0.789 236 I N -0.298 120.308 120.570 0.060 0.000 2.286 236 I HA -0.157 4.013 4.170 0.000 0.000 0.248 236 I C 2.498 178.643 176.117 0.047 0.000 1.115 236 I CA 1.327 62.645 61.300 0.029 0.000 1.392 236 I CB -2.090 35.907 38.000 -0.006 0.000 1.065 236 I HN -0.065 nan 8.210 nan 0.000 0.418 237 A N 0.996 123.880 122.820 0.106 0.000 1.832 237 A HA -0.191 4.130 4.320 0.000 0.000 0.214 237 A C 2.321 180.006 177.584 0.169 0.000 1.204 237 A CA 0.952 53.086 52.037 0.163 0.000 0.606 237 A CB -1.287 17.815 19.000 0.170 0.000 0.849 237 A HN 0.287 nan 8.150 nan 0.000 0.445 238 F N 1.111 121.084 119.950 0.038 0.000 2.048 238 F HA -0.333 4.194 4.527 0.000 0.000 0.296 238 F C 2.592 178.407 175.800 0.025 0.000 1.109 238 F CA 2.164 60.180 58.000 0.026 0.000 1.214 238 F CB -0.472 38.535 39.000 0.011 0.000 0.963 238 F HN 0.263 nan 8.300 nan 0.000 0.491 239 A N -0.074 122.894 122.820 0.248 0.000 2.042 239 A HA -0.250 4.070 4.320 0.000 0.000 0.222 239 A C 2.192 179.788 177.584 0.020 0.000 1.167 239 A CA 2.007 54.115 52.037 0.119 0.000 0.649 239 A CB -0.691 18.365 19.000 0.094 0.000 0.809 239 A HN 0.558 nan 8.150 nan 0.000 0.457 240 R N -2.165 118.348 120.500 0.023 0.000 2.300 240 R HA 0.215 4.555 4.340 0.000 0.000 0.199 240 R C 1.152 177.485 176.300 0.055 0.000 0.920 240 R CA 0.623 56.739 56.100 0.027 0.000 1.046 240 R CB 0.152 30.453 30.300 0.001 0.000 0.984 240 R HN 0.742 nan 8.270 nan 0.000 0.493 241 G N 1.210 109.994 108.800 -0.028 0.000 2.138 241 G HA2 -0.147 3.813 3.960 0.000 0.000 0.193 241 G HA3 -0.147 3.813 3.960 0.000 0.000 0.193 241 G C -0.113 174.742 174.900 -0.075 0.000 0.998 241 G CA -0.529 44.516 45.100 -0.091 0.000 0.668 241 G HN 0.093 nan 8.290 nan 0.000 0.516 242 I N 0.816 121.379 120.570 -0.013 0.000 2.465 242 I HA 0.372 4.542 4.170 0.000 0.000 0.291 242 I C 0.302 176.420 176.117 0.001 0.000 1.014 242 I CA -1.327 59.966 61.300 -0.011 0.000 1.093 242 I CB 1.587 39.598 38.000 0.018 0.000 1.267 242 I HN 0.000 nan 8.210 nan 0.000 0.431 243 K N 5.080 125.469 120.400 -0.019 0.000 2.379 243 K HA 0.274 4.594 4.320 0.000 0.000 0.284 243 K C -0.581 176.014 176.600 -0.009 0.000 1.044 243 K CA -0.576 55.721 56.287 0.016 0.000 0.974 243 K CB 1.117 33.623 32.500 0.009 0.000 0.962 243 K HN 0.308 nan 8.250 nan 0.000 0.474 244 L N 3.091 124.317 121.223 0.004 0.000 2.277 244 L HA 0.133 4.473 4.340 0.000 0.000 0.284 244 L C 0.195 177.009 176.870 -0.094 0.000 1.028 244 L CA 0.102 54.919 54.840 -0.039 0.000 0.835 244 L CB 0.930 42.993 42.059 0.007 0.000 1.215 244 L HN 0.750 nan 8.230 nan 0.000 0.425 245 S N 3.458 119.094 115.700 -0.107 0.000 2.623 245 S HA 0.414 4.884 4.470 0.000 0.000 0.278 245 S C 0.994 175.445 174.600 -0.248 0.000 1.148 245 S CA -0.295 57.803 58.200 -0.170 0.000 1.028 245 S CB 0.158 63.355 63.200 -0.005 0.000 1.145 245 S HN 0.437 nan 8.310 nan 0.000 0.523 246 F N 0.201 120.112 119.950 -0.065 0.000 2.367 246 F HA 0.159 4.686 4.527 0.000 0.000 0.298 246 F C 2.516 178.013 175.800 -0.505 0.000 1.094 246 F CA 0.365 58.179 58.000 -0.310 0.000 1.409 246 F CB -0.424 38.165 39.000 -0.684 0.000 1.064 246 F HN 0.269 nan 8.300 nan 0.000 0.528 247 M N 0.188 119.758 119.600 -0.051 0.000 2.149 247 M HA -0.111 4.369 4.480 0.000 0.000 0.261 247 M C -0.538 175.819 176.300 0.095 0.000 1.064 247 M CA 1.720 57.090 55.300 0.117 0.000 1.102 247 M CB -2.202 30.523 32.600 0.208 0.000 1.369 247 M HN -0.036 nan 8.290 nan 0.000 0.408 248 P HA -0.155 nan 4.420 nan 0.000 0.216 248 P C 1.426 178.627 177.300 -0.166 0.000 1.150 248 P CA 1.482 64.476 63.100 -0.177 0.000 0.843 248 P CB -0.323 31.128 31.700 -0.415 0.000 0.787 249 F N -2.432 117.493 119.950 -0.042 0.000 2.206 249 F HA -0.075 4.452 4.527 0.000 0.000 0.298 249 F C 2.185 178.113 175.800 0.213 0.000 1.090 249 F CA 0.925 58.929 58.000 0.007 0.000 1.323 249 F CB -1.229 37.717 39.000 -0.091 0.000 1.028 249 F HN -0.187 nan 8.300 nan 0.000 0.492 250 F N 0.515 120.706 119.950 0.403 0.000 2.102 250 F HA -0.161 4.366 4.527 0.000 0.000 0.298 250 F C 2.236 178.367 175.800 0.553 0.000 1.105 250 F CA 0.915 59.208 58.000 0.488 0.000 1.239 250 F CB -1.524 37.788 39.000 0.521 0.000 0.991 250 F HN -0.075 nan 8.300 nan 0.000 0.474 251 L N -0.570 120.993 121.223 0.568 0.000 2.027 251 L HA -0.187 4.153 4.340 0.000 0.000 0.206 251 L C 2.456 179.535 176.870 0.347 0.000 1.074 251 L CA 1.353 56.452 54.840 0.431 0.000 0.745 251 L CB -0.760 41.470 42.059 0.285 0.000 0.898 251 L HN 0.016 nan 8.230 nan 0.000 0.433 252 K N 0.818 121.366 120.400 0.247 0.000 2.026 252 K HA -0.133 4.187 4.320 0.000 0.000 0.208 252 K C 2.099 178.819 176.600 0.200 0.000 1.048 252 K CA 1.569 57.953 56.287 0.161 0.000 0.929 252 K CB -0.431 32.105 32.500 0.061 0.000 0.713 252 K HN 0.225 nan 8.250 nan 0.000 0.439 253 A N 0.653 123.640 122.820 0.279 0.000 1.873 253 A HA -0.167 4.153 4.320 0.000 0.000 0.218 253 A C 2.408 180.345 177.584 0.588 0.000 1.193 253 A CA 2.496 54.718 52.037 0.309 0.000 0.629 253 A CB -1.355 17.718 19.000 0.121 0.000 0.826 253 A HN 0.447 nan 8.150 nan 0.000 0.447 254 A N -0.797 122.494 122.820 0.784 0.000 1.865 254 A HA -0.175 4.145 4.320 0.000 0.000 0.217 254 A C 2.509 180.262 177.584 0.281 0.000 1.191 254 A CA 2.551 54.954 52.037 0.610 0.000 0.623 254 A CB -1.273 18.040 19.000 0.522 0.000 0.826 254 A HN 0.723 nan 8.150 nan 0.000 0.444 255 S N -0.405 115.421 115.700 0.209 0.000 2.372 255 S HA -0.204 4.266 4.470 0.000 0.000 0.227 255 S C 1.959 176.699 174.600 0.232 0.000 1.044 255 S CA 1.841 60.147 58.200 0.176 0.000 1.050 255 S CB -0.598 62.788 63.200 0.311 0.000 0.901 255 S HN 0.467 nan 8.310 nan 0.000 0.447 256 L N 0.734 122.099 121.223 0.238 0.000 2.012 256 L HA -0.038 4.302 4.340 0.000 0.000 0.210 256 L C 2.898 179.997 176.870 0.381 0.000 1.073 256 L CA 1.317 56.302 54.840 0.241 0.000 0.748 256 L CB -1.121 40.957 42.059 0.032 0.000 0.891 256 L HN 0.515 nan 8.230 nan 0.000 0.431 257 G N -0.129 108.961 108.800 0.484 0.000 2.440 257 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 257 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 257 G C 1.481 176.713 174.900 0.554 0.000 1.154 257 G CA 0.461 45.906 45.100 0.576 0.000 0.767 257 G HN 0.121 nan 8.290 nan 0.000 0.552 258 L N 0.509 121.885 121.223 0.255 0.000 2.131 258 L HA 0.086 4.426 4.340 0.000 0.000 0.210 258 L C 2.879 179.785 176.870 0.060 0.000 1.092 258 L CA 0.872 55.652 54.840 -0.100 0.000 0.759 258 L CB -0.840 40.802 42.059 -0.695 0.000 0.903 258 L HN 0.213 nan 8.230 nan 0.000 0.435 259 L N -1.465 119.886 121.223 0.213 0.000 2.083 259 L HA -0.223 4.117 4.340 0.000 0.000 0.209 259 L C 2.564 179.462 176.870 0.047 0.000 1.083 259 L CA 0.940 55.892 54.840 0.186 0.000 0.752 259 L CB -0.498 41.667 42.059 0.177 0.000 0.899 259 L HN 0.324 nan 8.230 nan 0.000 0.433 260 Q N -0.463 119.340 119.800 0.005 0.000 2.187 260 Q HA 0.022 4.362 4.340 0.000 0.000 0.199 260 Q C 0.150 175.783 176.000 -0.612 0.000 0.957 260 Q CA 1.053 56.661 55.803 -0.325 0.000 0.857 260 Q CB 0.348 28.846 28.738 -0.400 0.000 0.929 260 Q HN 0.381 nan 8.270 nan 0.000 0.453 261 F N 0.667 120.661 119.950 0.074 0.000 2.531 261 F HA 0.288 4.815 4.527 0.000 0.000 0.333 261 F C -1.604 174.175 175.800 -0.036 0.000 1.292 261 F CA -1.981 56.028 58.000 0.015 0.000 1.184 261 F CB 1.301 40.302 39.000 0.001 0.000 1.426 261 F HN -0.032 nan 8.300 nan 0.000 0.559 262 P HA -0.143 nan 4.420 nan 0.000 0.223 262 P C 2.047 179.440 177.300 0.154 0.000 1.151 262 P CA 1.080 64.268 63.100 0.147 0.000 0.787 262 P CB 0.600 32.424 31.700 0.207 0.000 0.788 263 I N -0.678 120.003 120.570 0.185 0.000 2.502 263 I HA -0.211 3.959 4.170 0.000 0.000 0.258 263 I C 1.816 177.865 176.117 -0.113 0.000 1.172 263 I CA 1.117 62.421 61.300 0.006 0.000 1.430 263 I CB -0.114 37.931 38.000 0.075 0.000 1.086 263 I HN -0.124 nan 8.210 nan 0.000 0.440 264 L N -0.029 121.119 121.223 -0.126 0.000 2.478 264 L HA -0.085 4.255 4.340 0.000 0.000 0.223 264 L C 1.247 178.066 176.870 -0.085 0.000 1.140 264 L CA 0.644 55.374 54.840 -0.184 0.000 0.842 264 L CB -0.415 41.387 42.059 -0.429 0.000 0.953 264 L HN 0.221 nan 8.230 nan 0.000 0.452 265 N N -0.029 118.607 118.700 -0.105 0.000 2.321 265 N HA 0.254 4.994 4.740 0.000 0.000 0.242 265 N C -0.047 175.447 175.510 -0.026 0.000 1.141 265 N CA -0.063 52.963 53.050 -0.041 0.000 0.864 265 N CB 0.470 38.897 38.487 -0.100 0.000 1.100 265 N HN 0.173 nan 8.380 nan 0.000 0.510 266 A N -0.914 121.839 122.820 -0.111 0.000 2.261 266 A HA 0.818 5.138 4.320 0.000 0.000 0.323 266 A C -0.166 177.343 177.584 -0.126 0.000 1.107 266 A CA -0.469 51.452 52.037 -0.193 0.000 0.883 266 A CB 1.023 19.744 19.000 -0.464 0.000 1.251 266 A HN 0.221 nan 8.150 nan 0.000 0.502 267 S N -1.585 114.041 115.700 -0.122 0.000 2.638 267 S HA 0.716 5.186 4.470 0.000 0.000 0.302 267 S C -0.441 174.102 174.600 -0.096 0.000 1.096 267 S CA -0.194 57.956 58.200 -0.083 0.000 0.953 267 S CB 1.665 64.841 63.200 -0.041 0.000 1.107 267 S HN 1.512 nan 8.310 nan 0.000 0.503 268 V N -0.579 119.293 119.914 -0.069 0.000 3.046 268 V HA 0.761 4.881 4.120 0.000 0.000 0.316 268 V C -0.630 175.447 176.094 -0.029 0.000 1.104 268 V CA -1.116 61.152 62.300 -0.054 0.000 1.006 268 V CB 1.637 33.427 31.823 -0.056 0.000 1.058 268 V HN 0.892 nan 8.190 nan 0.000 0.440 269 D N 0.599 120.987 120.400 -0.019 0.000 2.440 269 D HA 0.187 4.827 4.640 0.000 0.000 0.269 269 D C 1.020 177.316 176.300 -0.006 0.000 1.249 269 D CA 0.082 54.077 54.000 -0.009 0.000 1.055 269 D CB 0.587 41.385 40.800 -0.003 0.000 1.104 269 D HN 0.696 nan 8.370 nan 0.000 0.561 270 E N -0.035 120.164 120.200 -0.001 0.000 2.045 270 E HA -0.281 4.069 4.350 0.000 0.000 0.212 270 E C 0.719 177.320 176.600 0.002 0.000 1.039 270 E CA 2.076 58.477 56.400 0.002 0.000 0.860 270 E CB -0.444 29.258 29.700 0.003 0.000 0.776 270 E HN 0.572 nan 8.360 nan 0.000 0.467 271 N N -1.793 116.908 118.700 0.002 0.000 2.273 271 N HA 0.139 4.879 4.740 0.000 0.000 0.231 271 N C -1.166 174.345 175.510 0.001 0.000 1.134 271 N CA 0.416 53.468 53.050 0.003 0.000 0.856 271 N CB 0.403 38.893 38.487 0.004 0.000 1.068 271 N HN 0.270 nan 8.380 nan 0.000 0.510 272 C N 0.903 120.202 119.300 -0.003 0.000 4.484 272 C HA -0.146 4.314 4.460 0.000 0.000 0.308 272 C C 1.238 176.226 174.990 -0.003 0.000 1.291 272 C CA 0.350 59.364 59.018 -0.007 0.000 2.078 272 C CB -2.027 25.709 27.740 -0.007 0.000 1.257 272 C HN 0.564 nan 8.230 nan 0.000 0.736 273 Q N -0.037 119.763 119.800 -0.001 0.000 2.350 273 Q HA 0.228 4.568 4.340 0.000 0.000 0.225 273 Q C 0.488 176.492 176.000 0.007 0.000 0.878 273 Q CA 0.444 56.250 55.803 0.004 0.000 0.935 273 Q CB 0.355 29.096 28.738 0.005 0.000 1.099 273 Q HN 0.830 nan 8.270 nan 0.000 0.527 274 N N 0.706 119.408 118.700 0.003 0.000 2.260 274 N HA 0.416 5.156 4.740 0.000 0.000 0.293 274 N C -1.186 174.318 175.510 -0.010 0.000 1.058 274 N CA -0.362 52.693 53.050 0.008 0.000 0.824 274 N CB 2.409 40.904 38.487 0.014 0.000 1.551 274 N HN -0.034 nan 8.380 nan 0.000 0.475 275 I N 0.938 121.502 120.570 -0.010 0.000 2.377 275 I HA 0.266 4.436 4.170 0.000 0.000 0.293 275 I C 0.065 176.155 176.117 -0.044 0.000 0.987 275 I CA -0.394 60.858 61.300 -0.079 0.000 1.185 275 I CB 1.658 39.582 38.000 -0.126 0.000 1.341 275 I HN 0.245 nan 8.210 nan 0.000 0.455 276 T N 5.329 119.829 114.554 -0.090 0.000 2.821 276 T HA 0.386 4.736 4.350 0.000 0.000 0.307 276 T C -0.577 174.077 174.700 -0.076 0.000 1.034 276 T CA -0.380 61.711 62.100 -0.015 0.000 0.953 276 T CB -0.024 68.848 68.868 0.006 0.000 0.968 276 T HN 0.137 nan 8.240 nan 0.000 0.462 277 Y N 3.076 123.385 120.300 0.015 0.000 2.402 277 Y HA 0.298 4.848 4.550 0.000 0.000 0.333 277 Y C 1.147 177.065 175.900 0.030 0.000 1.076 277 Y CA -0.258 57.854 58.100 0.021 0.000 1.299 277 Y CB 0.632 39.102 38.460 0.016 0.000 1.197 277 Y HN 0.202 nan 8.280 nan 0.000 0.517 278 K N 2.332 122.827 120.400 0.159 0.000 2.292 278 K HA 0.572 4.892 4.320 0.000 0.000 0.257 278 K C 0.225 176.912 176.600 0.144 0.000 0.940 278 K CA -0.461 55.898 56.287 0.121 0.000 0.811 278 K CB 2.142 34.698 32.500 0.093 0.000 1.120 278 K HN 0.729 nan 8.250 nan 0.000 0.428 279 A N 2.160 125.040 122.820 0.099 0.000 1.935 279 A HA 0.031 4.351 4.320 0.000 0.000 0.214 279 A C 0.779 178.378 177.584 0.024 0.000 1.178 279 A CA 0.769 52.842 52.037 0.059 0.000 0.640 279 A CB 0.126 19.140 19.000 0.023 0.000 0.825 279 A HN 0.573 nan 8.150 nan 0.000 0.447 280 S N 0.671 116.403 115.700 0.053 0.000 2.528 280 S HA 0.229 4.699 4.470 0.000 0.000 0.277 280 S C -0.419 174.292 174.600 0.184 0.000 1.297 280 S CA -0.256 57.972 58.200 0.046 0.000 1.052 280 S CB -0.063 63.168 63.200 0.051 0.000 0.917 280 S HN 0.559 nan 8.310 nan 0.000 0.492 281 H N 2.905 121.997 119.070 0.036 0.000 2.882 281 H HA 0.154 4.710 4.556 0.000 0.000 0.258 281 H C -0.282 175.085 175.328 0.065 0.000 1.579 281 H CA -0.418 55.654 56.048 0.040 0.000 1.340 281 H CB -0.380 29.395 29.762 0.022 0.000 1.645 281 H HN 0.581 nan 8.280 nan 0.000 0.541 282 N N 4.199 123.012 118.700 0.187 0.000 2.602 282 N HA 0.159 4.899 4.740 0.000 0.000 0.238 282 N C -0.435 175.177 175.510 0.170 0.000 1.084 282 N CA -0.288 52.849 53.050 0.146 0.000 0.952 282 N CB 1.038 39.589 38.487 0.107 0.000 1.244 282 N HN 0.418 nan 8.380 nan 0.000 0.512 283 I N 1.566 122.253 120.570 0.195 0.000 2.352 283 I HA 0.186 4.356 4.170 0.000 0.000 0.290 283 I C 1.262 177.495 176.117 0.194 0.000 1.036 283 I CA -0.496 60.958 61.300 0.255 0.000 1.336 283 I CB 0.664 38.844 38.000 0.300 0.000 1.407 283 I HN 0.423 nan 8.210 nan 0.000 0.497 284 G N 7.364 116.264 108.800 0.168 0.000 2.476 284 G HA2 0.503 4.463 3.960 0.000 0.000 0.269 284 G HA3 0.503 4.463 3.960 0.000 0.000 0.269 284 G C -0.271 174.694 174.900 0.108 0.000 1.195 284 G CA -0.467 44.698 45.100 0.108 0.000 0.843 284 G HN 0.465 nan 8.290 nan 0.000 0.545 285 I N 1.611 122.232 120.570 0.085 0.000 2.420 285 I HA 0.321 4.491 4.170 0.000 0.000 0.282 285 I C 0.680 176.829 176.117 0.054 0.000 1.019 285 I CA -1.115 60.235 61.300 0.083 0.000 1.130 285 I CB 0.702 38.751 38.000 0.082 0.000 1.262 285 I HN 0.526 nan 8.210 nan 0.000 0.454 286 A N 8.747 131.592 122.820 0.043 0.000 2.488 286 A HA 0.672 4.992 4.320 0.000 0.000 0.249 286 A C 0.167 177.767 177.584 0.026 0.000 1.083 286 A CA 0.087 52.139 52.037 0.026 0.000 0.768 286 A CB 0.339 19.346 19.000 0.012 0.000 1.017 286 A HN 0.774 nan 8.150 nan 0.000 0.496 287 M N 1.764 121.375 119.600 0.019 0.000 2.631 287 M HA 0.488 4.969 4.480 0.000 0.000 0.288 287 M C -1.586 174.718 176.300 0.007 0.000 1.260 287 M CA -0.879 54.429 55.300 0.014 0.000 0.842 287 M CB 2.241 34.846 32.600 0.009 0.000 1.743 287 M HN 0.483 nan 8.290 nan 0.000 0.461 288 D N 1.704 122.108 120.400 0.007 0.000 2.375 288 D HA 0.546 5.186 4.640 0.000 0.000 0.247 288 D C -0.404 175.891 176.300 -0.007 0.000 1.061 288 D CA -0.043 53.959 54.000 0.004 0.000 0.834 288 D CB 2.310 43.120 40.800 0.018 0.000 1.247 288 D HN 0.765 nan 8.370 nan 0.000 0.489 289 T N -2.097 112.442 114.554 -0.025 0.000 2.819 289 T HA 0.233 4.583 4.350 0.000 0.000 0.271 289 T C 1.161 175.846 174.700 -0.025 0.000 0.986 289 T CA -0.595 61.484 62.100 -0.036 0.000 0.989 289 T CB 1.320 70.145 68.868 -0.072 0.000 1.396 289 T HN 0.282 nan 8.240 nan 0.000 0.597 290 E N -0.072 120.111 120.200 -0.029 0.000 2.347 290 E HA -0.133 4.217 4.350 0.000 0.000 0.196 290 E C 1.704 178.278 176.600 -0.044 0.000 1.008 290 E CA 0.694 57.093 56.400 -0.002 0.000 0.852 290 E CB -0.349 29.359 29.700 0.012 0.000 0.783 290 E HN 0.659 nan 8.360 nan 0.000 0.505 291 Q N 0.853 120.576 119.800 -0.128 0.000 2.488 291 Q HA 0.109 4.449 4.340 0.000 0.000 0.211 291 Q C 0.653 176.495 176.000 -0.264 0.000 0.967 291 Q CA 0.921 56.572 55.803 -0.253 0.000 0.926 291 Q CB 0.166 28.709 28.738 -0.325 0.000 0.992 291 Q HN 0.484 nan 8.270 nan 0.000 0.506 292 G N -0.173 108.567 108.800 -0.101 0.000 2.466 292 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 292 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 292 G C -1.249 173.651 174.900 -0.001 0.000 1.237 292 G CA -0.453 44.648 45.100 0.001 0.000 0.954 292 G HN 0.273 nan 8.290 nan 0.000 0.580 293 L N 0.618 121.861 121.223 0.033 0.000 2.462 293 L HA 0.747 5.087 4.340 0.000 0.000 0.272 293 L C 0.081 176.959 176.870 0.013 0.000 1.166 293 L CA 0.067 54.924 54.840 0.028 0.000 0.880 293 L CB 0.542 42.628 42.059 0.045 0.000 1.142 293 L HN 0.921 nan 8.230 nan 0.000 0.473 294 I N 4.790 125.360 120.570 0.000 0.000 2.619 294 I HA 0.507 4.677 4.170 0.000 0.000 0.292 294 I C -1.133 174.988 176.117 0.008 0.000 1.100 294 I CA -0.296 61.000 61.300 -0.006 0.000 1.043 294 I CB 2.228 40.199 38.000 -0.049 0.000 1.239 294 I HN 0.271 nan 8.210 nan 0.000 0.420 295 V N 8.830 128.754 119.914 0.018 0.000 2.383 295 V HA 0.399 4.519 4.120 0.000 0.000 0.261 295 V C -2.293 173.819 176.094 0.031 0.000 0.987 295 V CA -0.991 61.325 62.300 0.026 0.000 0.853 295 V CB 0.546 32.386 31.823 0.028 0.000 1.095 295 V HN 0.605 nan 8.190 nan 0.000 0.461 296 P HA 0.353 nan 4.420 nan 0.000 0.276 296 P C -0.967 176.362 177.300 0.048 0.000 1.252 296 P CA -0.243 62.876 63.100 0.031 0.000 0.802 296 P CB 1.271 32.983 31.700 0.019 0.000 1.035 297 N N -1.396 117.336 118.700 0.052 0.000 2.265 297 N HA 0.420 5.160 4.740 0.000 0.000 0.300 297 N C -1.212 174.336 175.510 0.063 0.000 1.148 297 N CA -1.033 52.060 53.050 0.072 0.000 0.772 297 N CB 1.160 39.697 38.487 0.084 0.000 1.434 297 N HN -0.030 nan 8.380 nan 0.000 0.481 298 V N 1.425 121.384 119.914 0.076 0.000 2.461 298 V HA 0.236 4.356 4.120 0.000 0.000 0.275 298 V C 0.272 176.406 176.094 0.067 0.000 1.047 298 V CA -0.590 61.745 62.300 0.058 0.000 0.955 298 V CB 0.692 32.552 31.823 0.063 0.000 0.988 298 V HN 0.598 nan 8.190 nan 0.000 0.471 299 K N 3.726 124.154 120.400 0.047 0.000 2.270 299 K HA 0.205 4.525 4.320 0.000 0.000 0.276 299 K C 0.553 177.181 176.600 0.048 0.000 1.023 299 K CA -0.207 56.109 56.287 0.048 0.000 0.955 299 K CB 0.188 32.706 32.500 0.030 0.000 0.975 299 K HN 0.703 nan 8.250 nan 0.000 0.471 300 N N 1.141 119.873 118.700 0.053 0.000 2.678 300 N HA -0.180 4.560 4.740 0.000 0.000 0.268 300 N C 0.840 176.371 175.510 0.034 0.000 1.010 300 N CA 0.348 53.416 53.050 0.030 0.000 0.784 300 N CB -0.996 37.492 38.487 0.002 0.000 0.905 300 N HN 0.291 nan 8.380 nan 0.000 0.552 301 V N 0.619 120.584 119.914 0.083 0.000 2.490 301 V HA -0.282 3.838 4.120 0.000 0.000 0.250 301 V C 2.557 178.692 176.094 0.068 0.000 1.061 301 V CA 2.274 64.629 62.300 0.092 0.000 1.064 301 V CB -0.192 31.724 31.823 0.156 0.000 0.670 301 V HN 0.621 nan 8.190 nan 0.000 0.461 302 Q N 1.484 121.302 119.800 0.030 0.000 2.364 302 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 302 Q C 1.652 177.636 176.000 -0.027 0.000 0.977 302 Q CA 2.086 57.877 55.803 -0.020 0.000 0.885 302 Q CB -0.565 28.027 28.738 -0.243 0.000 0.941 302 Q HN 0.837 nan 8.270 nan 0.000 0.464 303 I N -2.292 118.264 120.570 -0.023 0.000 3.927 303 I HA 0.411 4.582 4.170 0.000 0.000 0.332 303 I C -0.226 175.891 176.117 -0.001 0.000 1.485 303 I CA -0.775 60.516 61.300 -0.015 0.000 1.131 303 I CB 0.388 38.375 38.000 -0.021 0.000 1.092 303 I HN -0.177 nan 8.210 nan 0.000 0.410 304 R N 1.728 122.231 120.500 0.006 0.000 2.778 304 R HA 0.533 4.873 4.340 0.000 0.000 0.277 304 R C -0.035 176.269 176.300 0.007 0.000 0.977 304 R CA -0.428 55.676 56.100 0.006 0.000 0.950 304 R CB 1.776 32.075 30.300 -0.002 0.000 1.165 304 R HN 0.357 nan 8.270 nan 0.000 0.474 305 S N 0.094 115.802 115.700 0.014 0.000 2.652 305 S HA 0.254 4.724 4.470 0.000 0.000 0.270 305 S C 1.573 176.155 174.600 -0.029 0.000 1.243 305 S CA -0.714 57.495 58.200 0.015 0.000 0.999 305 S CB 0.764 64.003 63.200 0.066 0.000 0.973 305 S HN 0.580 nan 8.310 nan 0.000 0.544 306 I N 0.285 120.813 120.570 -0.069 0.000 2.185 306 I HA -0.184 3.986 4.170 0.000 0.000 0.246 306 I C 2.121 178.140 176.117 -0.163 0.000 1.088 306 I CA 1.845 63.023 61.300 -0.204 0.000 1.347 306 I CB -0.362 37.413 38.000 -0.375 0.000 1.041 306 I HN 0.798 nan 8.210 nan 0.000 0.415 307 F N 1.489 121.343 119.950 -0.160 0.000 2.146 307 F HA -0.181 4.346 4.527 0.000 0.000 0.298 307 F C 2.358 178.105 175.800 -0.090 0.000 1.096 307 F CA 1.673 59.600 58.000 -0.122 0.000 1.275 307 F CB -0.298 38.652 39.000 -0.082 0.000 1.008 307 F HN 0.027 nan 8.300 nan 0.000 0.480 308 E N 0.647 120.718 120.200 -0.215 0.000 2.110 308 E HA -0.194 4.156 4.350 0.000 0.000 0.193 308 E C 2.298 178.739 176.600 -0.264 0.000 0.988 308 E CA 1.738 57.971 56.400 -0.279 0.000 0.804 308 E CB -0.269 29.390 29.700 -0.069 0.000 0.745 308 E HN 0.499 nan 8.360 nan 0.000 0.458 309 I N 1.134 121.593 120.570 -0.186 0.000 2.226 309 I HA -0.294 3.876 4.170 0.000 0.000 0.245 309 I C 2.541 178.546 176.117 -0.187 0.000 1.100 309 I CA 0.971 62.188 61.300 -0.139 0.000 1.374 309 I CB -0.363 37.582 38.000 -0.092 0.000 1.057 309 I HN 0.106 nan 8.210 nan 0.000 0.413 310 A N 0.479 123.135 122.820 -0.274 0.000 1.883 310 A HA -0.232 4.088 4.320 0.000 0.000 0.217 310 A C 2.394 179.808 177.584 -0.283 0.000 1.186 310 A CA 2.595 54.471 52.037 -0.267 0.000 0.624 310 A CB -1.185 17.645 19.000 -0.284 0.000 0.822 310 A HN 0.396 nan 8.150 nan 0.000 0.444 311 T N -0.525 113.767 114.554 -0.437 0.000 2.684 311 T HA -0.158 4.192 4.350 0.000 0.000 0.267 311 T C 1.926 176.503 174.700 -0.205 0.000 1.036 311 T CA 1.811 63.690 62.100 -0.368 0.000 1.148 311 T CB -0.242 68.327 68.868 -0.498 0.000 0.863 311 T HN 0.592 nan 8.240 nan 0.000 0.436 312 E N 0.903 120.998 120.200 -0.174 0.000 2.106 312 E HA 0.007 4.357 4.350 0.000 0.000 0.192 312 E C 2.071 178.630 176.600 -0.069 0.000 0.984 312 E CA 0.789 57.130 56.400 -0.098 0.000 0.806 312 E CB -0.545 29.111 29.700 -0.073 0.000 0.750 312 E HN 0.430 nan 8.360 nan 0.000 0.458 313 L N 0.486 121.665 121.223 -0.073 0.000 2.017 313 L HA -0.217 4.123 4.340 0.000 0.000 0.208 313 L C 1.969 178.814 176.870 -0.041 0.000 1.073 313 L CA 1.476 56.292 54.840 -0.040 0.000 0.745 313 L CB -0.648 41.391 42.059 -0.034 0.000 0.894 313 L HN 0.201 nan 8.230 nan 0.000 0.432 314 N N -0.134 118.526 118.700 -0.066 0.000 2.149 314 N HA -0.202 4.538 4.740 0.000 0.000 0.188 314 N C 1.819 177.300 175.510 -0.049 0.000 1.019 314 N CA 1.101 54.116 53.050 -0.057 0.000 0.857 314 N CB -0.335 38.105 38.487 -0.077 0.000 0.997 314 N HN 0.258 nan 8.380 nan 0.000 0.426 315 R N 0.693 121.159 120.500 -0.056 0.000 2.061 315 R HA 0.039 4.379 4.340 0.000 0.000 0.230 315 R C 2.102 178.383 176.300 -0.031 0.000 1.140 315 R CA 0.946 57.019 56.100 -0.045 0.000 0.940 315 R CB -0.322 29.948 30.300 -0.049 0.000 0.839 315 R HN 0.164 nan 8.270 nan 0.000 0.429 316 L N 0.594 121.802 121.223 -0.026 0.000 2.083 316 L HA -0.202 4.138 4.340 0.000 0.000 0.209 316 L C 2.707 179.569 176.870 -0.014 0.000 1.083 316 L CA 1.283 56.114 54.840 -0.015 0.000 0.752 316 L CB -0.468 41.589 42.059 -0.004 0.000 0.899 316 L HN 0.304 nan 8.230 nan 0.000 0.433 317 Q N 0.918 120.710 119.800 -0.013 0.000 2.050 317 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 317 Q C 2.079 178.069 176.000 -0.016 0.000 0.980 317 Q CA 1.885 57.682 55.803 -0.010 0.000 0.840 317 Q CB -0.029 28.705 28.738 -0.006 0.000 0.898 317 Q HN 0.242 nan 8.270 nan 0.000 0.424 318 K N -0.516 119.872 120.400 -0.021 0.000 1.978 318 K HA -0.148 4.172 4.320 0.000 0.000 0.214 318 K C 1.781 178.366 176.600 -0.025 0.000 1.049 318 K CA 1.504 57.777 56.287 -0.023 0.000 0.939 318 K CB -0.579 31.905 32.500 -0.027 0.000 0.721 318 K HN 0.224 nan 8.250 nan 0.000 0.441 319 L N 0.877 122.085 121.223 -0.026 0.000 1.997 319 L HA -0.127 4.213 4.340 0.000 0.000 0.216 319 L C 2.467 179.316 176.870 -0.035 0.000 1.074 319 L CA 2.417 57.240 54.840 -0.028 0.000 0.763 319 L CB -1.648 40.396 42.059 -0.025 0.000 0.890 319 L HN 0.550 nan 8.230 nan 0.000 0.434 320 G N -1.776 107.004 108.800 -0.033 0.000 2.505 320 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 320 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 320 G C 1.730 176.602 174.900 -0.048 0.000 1.145 320 G CA 1.223 46.298 45.100 -0.041 0.000 0.761 320 G HN 0.474 nan 8.290 nan 0.000 0.571 321 S N 1.035 116.714 115.700 -0.035 0.000 2.355 321 S HA 0.033 4.503 4.470 0.000 0.000 0.222 321 S C 2.552 177.129 174.600 -0.039 0.000 1.031 321 S CA 1.042 59.223 58.200 -0.033 0.000 0.993 321 S CB -0.354 62.833 63.200 -0.022 0.000 0.859 321 S HN 0.589 nan 8.310 nan 0.000 0.453 322 A N 0.641 123.438 122.820 -0.037 0.000 2.255 322 A HA 0.438 4.758 4.320 0.000 0.000 0.206 322 A C 1.526 179.079 177.584 -0.053 0.000 1.193 322 A CA 0.660 52.674 52.037 -0.038 0.000 0.794 322 A CB -1.208 17.774 19.000 -0.030 0.000 0.794 322 A HN 0.871 nan 8.150 nan 0.000 0.481 323 G N -0.584 108.173 108.800 -0.072 0.000 2.341 323 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 323 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 323 G C 0.267 175.116 174.900 -0.085 0.000 1.021 323 G CA 0.577 45.615 45.100 -0.104 0.000 0.905 323 G HN 0.649 nan 8.290 nan 0.000 0.508 324 Q N -1.000 118.763 119.800 -0.061 0.000 2.165 324 Q HA 0.339 4.679 4.340 0.000 0.000 0.245 324 Q C 0.802 176.781 176.000 -0.035 0.000 0.841 324 Q CA -0.236 55.541 55.803 -0.043 0.000 1.078 324 Q CB 0.858 29.578 28.738 -0.031 0.000 1.169 324 Q HN 0.585 nan 8.270 nan 0.000 0.475 325 L N 1.996 123.194 121.223 -0.043 0.000 2.349 325 L HA 0.152 4.492 4.340 0.000 0.000 0.275 325 L C 0.877 177.740 176.870 -0.013 0.000 1.115 325 L CA -0.203 54.620 54.840 -0.027 0.000 0.820 325 L CB 1.016 43.056 42.059 -0.031 0.000 1.135 325 L HN 0.137 nan 8.230 nan 0.000 0.445 326 S N 1.355 117.053 115.700 -0.003 0.000 2.592 326 S HA 0.091 4.561 4.470 0.000 0.000 0.271 326 S C 1.195 175.805 174.600 0.016 0.000 1.326 326 S CA -0.299 57.905 58.200 0.007 0.000 1.024 326 S CB 1.378 64.582 63.200 0.006 0.000 0.921 326 S HN 0.710 nan 8.310 nan 0.000 0.527 327 T N 2.877 117.446 114.554 0.024 0.000 2.564 327 T HA -0.276 4.074 4.350 0.000 0.000 0.264 327 T C 1.724 176.440 174.700 0.026 0.000 1.100 327 T CA 2.564 64.682 62.100 0.030 0.000 1.171 327 T CB -1.150 67.735 68.868 0.029 0.000 0.863 327 T HN 0.868 nan 8.240 nan 0.000 0.430 328 N N 0.990 119.703 118.700 0.021 0.000 2.192 328 N HA -0.141 4.599 4.740 0.000 0.000 0.188 328 N C 1.394 176.917 175.510 0.022 0.000 1.013 328 N CA 1.556 54.618 53.050 0.021 0.000 0.863 328 N CB -0.309 38.188 38.487 0.016 0.000 0.990 328 N HN 0.345 nan 8.380 nan 0.000 0.430 329 D N -0.526 119.884 120.400 0.018 0.000 2.178 329 D HA -0.104 4.536 4.640 0.000 0.000 0.201 329 D C 1.324 177.639 176.300 0.025 0.000 0.980 329 D CA 0.645 54.655 54.000 0.018 0.000 0.842 329 D CB -0.028 40.777 40.800 0.009 0.000 0.948 329 D HN 0.279 nan 8.370 nan 0.000 0.472 330 L N 0.154 121.393 121.223 0.028 0.000 2.477 330 L HA 0.259 4.599 4.340 0.000 0.000 0.220 330 L C 0.894 177.788 176.870 0.039 0.000 1.106 330 L CA 0.165 55.025 54.840 0.033 0.000 0.851 330 L CB 0.090 42.172 42.059 0.038 0.000 0.994 330 L HN -0.034 nan 8.230 nan 0.000 0.462 331 I N -1.535 119.057 120.570 0.037 0.000 2.793 331 I HA 0.399 4.569 4.170 0.000 0.000 0.313 331 I C 1.281 177.422 176.117 0.040 0.000 0.998 331 I CA 0.206 61.528 61.300 0.037 0.000 1.140 331 I CB 1.573 39.593 38.000 0.033 0.000 1.327 331 I HN 0.322 nan 8.210 nan 0.000 0.491 332 G N 3.607 112.431 108.800 0.040 0.000 2.162 332 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 332 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 332 G C 0.544 175.479 174.900 0.058 0.000 0.976 332 G CA 0.143 45.270 45.100 0.045 0.000 0.655 332 G HN 1.019 nan 8.290 nan 0.000 0.533 333 G N -0.735 108.102 108.800 0.061 0.000 2.554 333 G HA2 0.522 4.482 3.960 0.000 0.000 0.238 333 G HA3 0.522 4.482 3.960 0.000 0.000 0.238 333 G C 1.036 175.989 174.900 0.088 0.000 1.259 333 G CA 1.105 46.252 45.100 0.080 0.000 0.843 333 G HN 1.348 nan 8.290 nan 0.000 0.582 334 T N -2.155 112.477 114.554 0.130 0.000 3.016 334 T HA 0.419 4.769 4.350 0.000 0.000 0.271 334 T C -0.106 174.720 174.700 0.210 0.000 0.968 334 T CA -0.172 62.008 62.100 0.134 0.000 0.891 334 T CB 0.053 69.002 68.868 0.134 0.000 1.149 334 T HN 0.680 nan 8.240 nan 0.000 0.524 335 F N 1.010 120.965 119.950 0.008 0.000 2.704 335 F HA 0.491 5.018 4.527 0.000 0.000 0.312 335 F C -1.954 173.872 175.800 0.043 0.000 1.108 335 F CA -0.373 57.626 58.000 -0.002 0.000 1.005 335 F CB 1.349 40.328 39.000 -0.036 0.000 1.277 335 F HN -0.027 nan 8.300 nan 0.000 0.445 336 T N 6.013 120.325 114.554 -0.405 0.000 2.876 336 T HA 0.686 5.036 4.350 0.000 0.000 0.289 336 T C -1.058 173.531 174.700 -0.184 0.000 1.014 336 T CA -0.659 61.345 62.100 -0.160 0.000 0.986 336 T CB 1.831 70.624 68.868 -0.124 0.000 1.021 336 T HN 0.509 nan 8.240 nan 0.000 0.458 337 L N 1.751 122.998 121.223 0.039 0.000 2.346 337 L HA 0.710 5.050 4.340 0.000 0.000 0.274 337 L C 0.029 176.915 176.870 0.027 0.000 1.007 337 L CA -0.874 53.998 54.840 0.054 0.000 0.818 337 L CB 2.072 44.256 42.059 0.209 0.000 1.284 337 L HN 0.574 nan 8.230 nan 0.000 0.424 338 S N 1.860 117.545 115.700 -0.024 0.000 2.640 338 S HA 0.257 4.727 4.470 0.000 0.000 0.320 338 S C -0.379 174.218 174.600 -0.004 0.000 1.097 338 S CA -0.674 57.520 58.200 -0.009 0.000 1.092 338 S CB 0.536 63.714 63.200 -0.036 0.000 0.988 338 S HN 0.589 nan 8.310 nan 0.000 0.470 339 N N 5.232 123.963 118.700 0.052 0.000 2.968 339 N HA 0.124 4.864 4.740 0.000 0.000 0.271 339 N C 1.299 176.832 175.510 0.038 0.000 1.174 339 N CA -0.539 52.556 53.050 0.075 0.000 1.096 339 N CB -0.361 38.223 38.487 0.162 0.000 1.403 339 N HN 0.828 nan 8.380 nan 0.000 0.522 340 I N -1.027 119.539 120.570 -0.006 0.000 2.614 340 I HA 0.107 4.277 4.170 0.000 0.000 0.258 340 I C 1.502 177.612 176.117 -0.012 0.000 1.189 340 I CA 0.978 62.269 61.300 -0.016 0.000 1.462 340 I CB -0.106 37.869 38.000 -0.041 0.000 1.092 340 I HN 0.276 nan 8.210 nan 0.000 0.442 341 G N 1.115 109.908 108.800 -0.011 0.000 2.813 341 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 341 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 341 G C 1.608 176.517 174.900 0.015 0.000 1.150 341 G CA 0.560 45.649 45.100 -0.017 0.000 0.785 341 G HN 0.589 nan 8.290 nan 0.000 0.535 342 S N -0.282 115.444 115.700 0.044 0.000 2.547 342 S HA 0.130 4.600 4.470 0.000 0.000 0.235 342 S C 1.802 176.422 174.600 0.033 0.000 0.980 342 S CA 0.546 58.780 58.200 0.056 0.000 0.941 342 S CB -0.151 63.094 63.200 0.076 0.000 0.763 342 S HN 0.380 nan 8.310 nan 0.000 0.532 343 I N -0.280 120.300 120.570 0.016 0.000 3.570 343 I HA 0.459 4.629 4.170 0.000 0.000 0.270 343 I C 1.312 177.427 176.117 -0.005 0.000 1.162 343 I CA 0.287 61.592 61.300 0.008 0.000 1.413 343 I CB 0.598 38.602 38.000 0.006 0.000 1.437 343 I HN 0.475 nan 8.210 nan 0.000 0.457 344 G N -0.290 108.501 108.800 -0.016 0.000 2.427 344 G HA2 0.511 4.471 3.960 0.000 0.000 0.306 344 G HA3 0.511 4.471 3.960 0.000 0.000 0.306 344 G C -0.791 174.081 174.900 -0.047 0.000 1.280 344 G CA -0.050 45.032 45.100 -0.029 0.000 0.837 344 G HN 0.589 nan 8.290 nan 0.000 0.482 345 G N -2.466 106.299 108.800 -0.058 0.000 2.663 345 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 345 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 345 G C 0.403 175.230 174.900 -0.123 0.000 1.288 345 G CA 0.663 45.718 45.100 -0.073 0.000 0.836 345 G HN 2.115 nan 8.290 nan 0.000 0.584 346 T N -2.444 112.014 114.554 -0.159 0.000 3.257 346 T HA 0.520 4.870 4.350 0.000 0.000 0.176 346 T C 0.937 175.402 174.700 -0.392 0.000 0.892 346 T CA 0.606 62.514 62.100 -0.319 0.000 1.147 346 T CB 0.129 68.785 68.868 -0.353 0.000 1.840 346 T HN 0.796 nan 8.240 nan 0.000 0.375 347 Y N 2.277 122.521 120.300 -0.095 0.000 2.281 347 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 347 Y C 0.737 176.574 175.900 -0.104 0.000 1.304 347 Y CA -0.255 57.777 58.100 -0.113 0.000 1.465 347 Y CB 0.409 38.806 38.460 -0.105 0.000 1.350 347 Y HN 0.902 nan 8.280 nan 0.000 0.575 348 A N 0.956 123.830 122.820 0.091 0.000 2.586 348 A HA 0.564 4.884 4.320 0.000 0.000 0.291 348 A C -1.606 175.966 177.584 -0.019 0.000 1.062 348 A CA -1.012 51.026 52.037 0.002 0.000 0.666 348 A CB 1.735 20.709 19.000 -0.043 0.000 1.281 348 A HN 0.485 nan 8.150 nan 0.000 0.421 349 K N 2.095 122.476 120.400 -0.030 0.000 2.530 349 K HA 0.402 4.722 4.320 0.000 0.000 0.230 349 K C -2.680 173.903 176.600 -0.027 0.000 1.002 349 K CA -1.412 54.856 56.287 -0.032 0.000 1.014 349 K CB 1.024 33.499 32.500 -0.042 0.000 1.286 349 K HN 0.661 nan 8.250 nan 0.000 0.480 350 P HA 0.188 nan 4.420 nan 0.000 0.276 350 P C -0.441 176.890 177.300 0.052 0.000 1.244 350 P CA -0.577 62.517 63.100 -0.010 0.000 0.801 350 P CB 1.260 32.936 31.700 -0.040 0.000 1.006 351 V N 3.128 123.071 119.914 0.048 0.000 2.394 351 V HA 0.213 4.333 4.120 0.000 0.000 0.282 351 V C 0.936 177.141 176.094 0.186 0.000 1.031 351 V CA -0.705 61.672 62.300 0.127 0.000 0.881 351 V CB 0.726 32.559 31.823 0.018 0.000 0.982 351 V HN 0.407 nan 8.190 nan 0.000 0.451 352 I N 5.189 125.967 120.570 0.347 0.000 2.813 352 I HA 0.075 4.245 4.170 0.000 0.000 0.287 352 I C 0.047 176.194 176.117 0.050 0.000 1.196 352 I CA 0.200 61.538 61.300 0.063 0.000 1.421 352 I CB 0.421 38.341 38.000 -0.133 0.000 1.365 352 I HN 0.398 nan 8.210 nan 0.000 0.591 353 L N 8.222 129.441 121.223 -0.006 0.000 2.287 353 L HA 0.341 4.681 4.340 0.000 0.000 0.280 353 L C -2.121 174.748 176.870 -0.003 0.000 1.055 353 L CA -1.944 52.898 54.840 0.004 0.000 0.863 353 L CB 0.099 42.156 42.059 -0.003 0.000 1.245 353 L HN 0.309 nan 8.230 nan 0.000 0.432 354 P HA 0.037 nan 4.420 nan 0.000 0.265 354 P C -2.114 175.189 177.300 0.005 0.000 1.187 354 P CA -0.851 62.251 63.100 0.003 0.000 0.766 354 P CB 0.070 31.778 31.700 0.014 0.000 0.820 355 P HA 0.196 nan 4.420 nan 0.000 0.259 355 P C -0.011 177.275 177.300 -0.023 0.000 1.530 355 P CA -0.035 63.059 63.100 -0.011 0.000 1.022 355 P CB 0.459 32.155 31.700 -0.007 0.000 1.514 356 E N 0.106 120.293 120.200 -0.023 0.000 2.410 356 E HA 0.095 4.445 4.350 0.000 0.000 0.255 356 E C 1.050 177.610 176.600 -0.068 0.000 1.194 356 E CA -0.149 56.230 56.400 -0.036 0.000 0.955 356 E CB 0.925 30.603 29.700 -0.037 0.000 0.988 356 E HN -0.047 nan 8.360 nan 0.000 0.461 357 V N -2.705 117.161 119.914 -0.081 0.000 3.477 357 V HA 0.613 4.733 4.120 0.000 0.000 0.297 357 V C 0.106 176.119 176.094 -0.135 0.000 1.433 357 V CA 0.239 62.473 62.300 -0.109 0.000 1.052 357 V CB 0.028 31.786 31.823 -0.108 0.000 0.895 357 V HN 0.553 nan 8.190 nan 0.000 0.438 358 A N 0.215 122.937 122.820 -0.164 0.000 2.612 358 A HA 0.896 5.216 4.320 0.000 0.000 0.293 358 A C -1.471 175.871 177.584 -0.404 0.000 1.075 358 A CA -0.358 51.552 52.037 -0.212 0.000 0.680 358 A CB 2.264 21.178 19.000 -0.144 0.000 1.279 358 A HN 0.791 nan 8.150 nan 0.000 0.411 359 I N 0.090 120.498 120.570 -0.270 0.000 2.842 359 I HA 0.705 4.875 4.170 0.000 0.000 0.297 359 I C -0.427 175.672 176.117 -0.029 0.000 1.380 359 I CA -0.379 60.746 61.300 -0.291 0.000 1.018 359 I CB 2.219 40.111 38.000 -0.179 0.000 1.311 359 I HN 1.060 nan 8.210 nan 0.000 0.439 360 G N 5.032 113.752 108.800 -0.134 0.000 2.530 360 G HA2 0.763 4.723 3.960 0.000 0.000 0.316 360 G HA3 0.763 4.723 3.960 0.000 0.000 0.316 360 G C -1.276 173.365 174.900 -0.430 0.000 1.298 360 G CA -0.462 44.330 45.100 -0.514 0.000 0.948 360 G HN 0.832 nan 8.290 nan 0.000 0.486 361 A N 2.037 124.596 122.820 -0.435 0.000 2.305 361 A HA 0.814 5.134 4.320 0.000 0.000 0.322 361 A C -0.388 176.984 177.584 -0.353 0.000 1.187 361 A CA -0.483 51.379 52.037 -0.292 0.000 0.825 361 A CB 0.746 19.634 19.000 -0.187 0.000 1.164 361 A HN 0.693 nan 8.150 nan 0.000 0.498 362 L N 2.532 123.613 121.223 -0.237 0.000 2.333 362 L HA 0.642 4.982 4.340 0.000 0.000 0.280 362 L C 0.918 177.697 176.870 -0.151 0.000 1.004 362 L CA -0.458 54.245 54.840 -0.227 0.000 0.820 362 L CB 1.836 43.785 42.059 -0.183 0.000 1.247 362 L HN 0.816 nan 8.230 nan 0.000 0.416 363 G N 1.055 109.745 108.800 -0.185 0.000 2.532 363 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 363 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 363 G C -0.424 174.400 174.900 -0.127 0.000 1.349 363 G CA -0.439 44.562 45.100 -0.166 0.000 1.038 363 G HN 0.439 nan 8.290 nan 0.000 0.518 364 T N 0.772 115.254 114.554 -0.121 0.000 2.901 364 T HA 0.238 4.588 4.350 0.000 0.000 0.301 364 T C 0.592 175.217 174.700 -0.125 0.000 1.012 364 T CA 0.222 62.263 62.100 -0.098 0.000 1.135 364 T CB 0.443 69.264 68.868 -0.078 0.000 0.936 364 T HN 0.222 nan 8.240 nan 0.000 0.539 365 I N 4.092 124.583 120.570 -0.131 0.000 2.379 365 I HA 0.257 4.427 4.170 0.000 0.000 0.290 365 I C 0.742 176.792 176.117 -0.110 0.000 1.063 365 I CA 0.094 61.302 61.300 -0.153 0.000 1.351 365 I CB 0.183 38.037 38.000 -0.244 0.000 1.410 365 I HN 0.300 nan 8.210 nan 0.000 0.505 366 K N 4.808 125.146 120.400 -0.103 0.000 2.371 366 K HA 0.677 4.997 4.320 0.000 0.000 0.251 366 K C -0.800 175.756 176.600 -0.074 0.000 0.934 366 K CA -0.815 55.423 56.287 -0.080 0.000 0.798 366 K CB 2.615 35.065 32.500 -0.083 0.000 1.204 366 K HN 0.665 nan 8.250 nan 0.000 0.427 367 A N 4.279 127.063 122.820 -0.059 0.000 2.362 367 A HA 0.521 4.841 4.320 0.000 0.000 0.276 367 A C -0.575 176.972 177.584 -0.061 0.000 1.153 367 A CA -0.225 51.778 52.037 -0.056 0.000 0.813 367 A CB -0.038 18.935 19.000 -0.045 0.000 1.081 367 A HN 0.604 nan 8.150 nan 0.000 0.507 368 L N 3.159 124.342 121.223 -0.068 0.000 2.409 368 L HA 0.441 4.781 4.340 0.000 0.000 0.262 368 L C -2.607 174.209 176.870 -0.090 0.000 0.992 368 L CA -2.331 52.464 54.840 -0.075 0.000 0.817 368 L CB 2.681 44.694 42.059 -0.076 0.000 1.350 368 L HN 0.391 nan 8.230 nan 0.000 0.411 369 P HA 0.249 nan 4.420 nan 0.000 0.271 369 P C -1.148 176.025 177.300 -0.212 0.000 1.226 369 P CA -0.138 62.869 63.100 -0.154 0.000 0.765 369 P CB 0.515 32.117 31.700 -0.162 0.000 0.835 370 R N 2.595 122.957 120.500 -0.229 0.000 2.626 370 R HA 0.368 4.708 4.340 0.000 0.000 0.274 370 R C -0.684 175.481 176.300 -0.224 0.000 1.031 370 R CA -0.865 55.091 56.100 -0.240 0.000 0.898 370 R CB 1.104 31.345 30.300 -0.098 0.000 1.222 370 R HN 0.278 nan 8.270 nan 0.000 0.455 371 F N 2.885 122.832 119.950 -0.005 0.000 2.578 371 F HA 0.001 4.528 4.527 0.000 0.000 0.381 371 F C 1.563 177.361 175.800 -0.004 0.000 1.069 371 F CA 0.022 58.020 58.000 -0.003 0.000 1.231 371 F CB 0.106 39.106 39.000 -0.001 0.000 1.086 371 F HN 0.482 nan 8.300 nan 0.000 0.564 372 N N 2.141 120.958 118.700 0.195 0.000 2.431 372 N HA 0.063 4.803 4.740 0.000 0.000 0.289 372 N C 0.797 176.363 175.510 0.094 0.000 1.277 372 N CA -0.344 52.770 53.050 0.107 0.000 0.972 372 N CB 0.241 38.767 38.487 0.066 0.000 1.143 372 N HN 0.456 nan 8.380 nan 0.000 0.578 373 E N -0.109 120.125 120.200 0.056 0.000 2.171 373 E HA -0.198 4.152 4.350 0.000 0.000 0.197 373 E C 1.240 177.857 176.600 0.029 0.000 0.997 373 E CA 1.505 57.928 56.400 0.038 0.000 0.810 373 E CB -0.199 29.518 29.700 0.029 0.000 0.738 373 E HN 0.523 nan 8.360 nan 0.000 0.467 374 K N -0.799 119.623 120.400 0.037 0.000 1.965 374 K HA -0.016 4.304 4.320 0.000 0.000 0.214 374 K C 1.589 178.197 176.600 0.014 0.000 1.042 374 K CA 1.629 57.932 56.287 0.026 0.000 0.950 374 K CB -0.192 32.329 32.500 0.035 0.000 0.733 374 K HN 0.278 nan 8.250 nan 0.000 0.441 375 G N 0.312 109.147 108.800 0.058 0.000 3.268 375 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 375 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 375 G C -0.966 174.062 174.900 0.213 0.000 0.942 375 G CA -0.148 44.958 45.100 0.011 0.000 0.918 375 G HN 0.300 nan 8.290 nan 0.000 0.658 376 E N 0.690 121.026 120.200 0.227 0.000 2.242 376 E HA 0.656 5.006 4.350 0.000 0.000 0.275 376 E C -0.153 176.568 176.600 0.202 0.000 1.002 376 E CA -1.010 55.515 56.400 0.208 0.000 0.841 376 E CB 2.613 32.373 29.700 0.099 0.000 1.109 376 E HN -0.031 nan 8.360 nan 0.000 0.394 377 V N 2.172 122.140 119.914 0.090 0.000 2.529 377 V HA -0.008 4.112 4.120 0.000 0.000 0.292 377 V C -0.080 175.986 176.094 -0.047 0.000 1.028 377 V CA -0.066 62.186 62.300 -0.079 0.000 1.074 377 V CB 0.187 31.937 31.823 -0.122 0.000 0.958 377 V HN 0.797 nan 8.190 nan 0.000 0.481 378 C N 4.638 123.895 119.300 -0.072 0.000 2.779 378 C HA 0.418 4.878 4.460 0.000 0.000 0.314 378 C C 0.330 175.283 174.990 -0.062 0.000 1.231 378 C CA -1.399 57.592 59.018 -0.045 0.000 1.652 378 C CB 1.831 29.559 27.740 -0.021 0.000 2.198 378 C HN 0.879 nan 8.230 nan 0.000 0.483 379 K N 1.696 122.069 120.400 -0.046 0.000 2.382 379 K HA 0.447 4.767 4.320 0.000 0.000 0.286 379 K C -0.275 176.298 176.600 -0.045 0.000 1.062 379 K CA 0.190 56.450 56.287 -0.046 0.000 1.000 379 K CB 0.158 32.637 32.500 -0.035 0.000 0.954 379 K HN 0.818 nan 8.250 nan 0.000 0.470 380 A N 4.154 126.941 122.820 -0.055 0.000 2.355 380 A HA 0.287 4.608 4.320 0.000 0.000 0.317 380 A C -1.105 176.444 177.584 -0.057 0.000 1.094 380 A CA -0.754 51.252 52.037 -0.052 0.000 0.764 380 A CB 1.470 20.438 19.000 -0.053 0.000 1.230 380 A HN 0.635 nan 8.150 nan 0.000 0.448 381 Q N 1.671 121.438 119.800 -0.056 0.000 2.406 381 Q HA 0.457 4.797 4.340 0.000 0.000 0.242 381 Q C -0.855 175.096 176.000 -0.080 0.000 1.036 381 Q CA 0.103 55.866 55.803 -0.067 0.000 0.904 381 Q CB 0.268 28.971 28.738 -0.058 0.000 1.244 381 Q HN 0.549 nan 8.270 nan 0.000 0.478 382 I N 3.324 123.841 120.570 -0.089 0.000 2.378 382 I HA 0.445 4.615 4.170 0.000 0.000 0.291 382 I C -0.283 175.761 176.117 -0.122 0.000 0.992 382 I CA -0.523 60.721 61.300 -0.094 0.000 1.154 382 I CB 1.255 39.203 38.000 -0.086 0.000 1.315 382 I HN 0.628 nan 8.210 nan 0.000 0.448 383 M N 5.835 125.360 119.600 -0.125 0.000 2.395 383 M HA 0.439 4.919 4.480 0.000 0.000 0.307 383 M C -1.026 175.170 176.300 -0.173 0.000 1.091 383 M CA -0.530 54.677 55.300 -0.155 0.000 0.919 383 M CB 2.092 34.607 32.600 -0.141 0.000 1.662 383 M HN 0.531 nan 8.290 nan 0.000 0.440 384 N N 1.557 120.095 118.700 -0.270 0.000 2.524 384 N HA 0.519 5.259 4.740 0.000 0.000 0.283 384 N C -1.334 174.022 175.510 -0.256 0.000 1.142 384 N CA -0.509 52.334 53.050 -0.346 0.000 0.984 384 N CB 2.216 40.234 38.487 -0.782 0.000 1.155 384 N HN 0.344 nan 8.380 nan 0.000 0.467 385 V N 0.847 120.644 119.914 -0.194 0.000 2.709 385 V HA 0.543 4.663 4.120 0.000 0.000 0.308 385 V C -1.149 174.735 176.094 -0.350 0.000 1.062 385 V CA -0.343 61.736 62.300 -0.368 0.000 0.901 385 V CB 1.866 33.438 31.823 -0.419 0.000 1.003 385 V HN 0.672 nan 8.190 nan 0.000 0.425 386 S N 6.359 121.782 115.700 -0.461 0.000 2.596 386 S HA 0.571 5.041 4.470 0.000 0.000 0.318 386 S C -1.284 173.081 174.600 -0.392 0.000 1.097 386 S CA -0.398 57.630 58.200 -0.287 0.000 1.080 386 S CB 0.844 63.974 63.200 -0.116 0.000 0.991 386 S HN 0.713 nan 8.310 nan 0.000 0.471 387 W N 1.852 123.139 121.300 -0.022 0.000 2.417 387 W HA 0.579 5.239 4.660 0.000 0.000 0.317 387 W C 0.339 176.828 176.519 -0.050 0.000 1.121 387 W CA -0.566 56.765 57.345 -0.022 0.000 1.208 387 W CB 0.913 30.416 29.460 0.072 0.000 1.253 387 W HN 0.364 nan 8.180 nan 0.000 0.533 388 S N 1.710 117.515 115.700 0.176 0.000 2.482 388 S HA 0.871 5.341 4.470 0.000 0.000 0.303 388 S C -0.591 174.035 174.600 0.042 0.000 1.091 388 S CA -0.742 57.516 58.200 0.097 0.000 1.057 388 S CB 1.486 64.768 63.200 0.138 0.000 1.031 388 S HN 0.544 nan 8.310 nan 0.000 0.485 389 A N 1.624 124.463 122.820 0.032 0.000 2.515 389 A HA 0.604 4.924 4.320 0.000 0.000 0.298 389 A C -1.180 176.376 177.584 -0.047 0.000 1.059 389 A CA -0.743 51.282 52.037 -0.020 0.000 0.698 389 A CB 1.078 20.094 19.000 0.026 0.000 1.289 389 A HN 0.653 nan 8.150 nan 0.000 0.404 390 D N 0.957 121.288 120.400 -0.115 0.000 2.367 390 D HA 0.014 4.654 4.640 0.000 0.000 0.255 390 D C 0.724 177.012 176.300 -0.019 0.000 1.300 390 D CA 0.257 54.203 54.000 -0.090 0.000 0.959 390 D CB 0.104 40.839 40.800 -0.109 0.000 1.064 390 D HN 0.572 nan 8.370 nan 0.000 0.509 391 H N 4.265 123.332 119.070 -0.004 0.000 2.561 391 H HA 0.024 4.580 4.556 0.000 0.000 0.278 391 H C 1.355 176.651 175.328 -0.054 0.000 1.014 391 H CA 0.769 56.797 56.048 -0.033 0.000 1.211 391 H CB 0.461 30.212 29.762 -0.019 0.000 1.365 391 H HN 0.470 nan 8.280 nan 0.000 0.594 392 R N -0.235 120.328 120.500 0.105 0.000 2.096 392 R HA -0.108 4.232 4.340 0.000 0.000 0.235 392 R C 1.665 177.983 176.300 0.030 0.000 1.127 392 R CA 1.902 58.037 56.100 0.057 0.000 0.968 392 R CB 0.085 30.399 30.300 0.023 0.000 0.861 392 R HN 0.320 nan 8.270 nan 0.000 0.440 393 I N -2.782 117.780 120.570 -0.013 0.000 4.288 393 I HA 0.240 4.410 4.170 0.000 0.000 0.331 393 I C 0.168 176.232 176.117 -0.088 0.000 1.322 393 I CA 0.096 61.370 61.300 -0.044 0.000 1.149 393 I CB 0.541 38.502 38.000 -0.064 0.000 1.112 393 I HN -0.170 nan 8.210 nan 0.000 0.403 394 I N 3.594 124.075 120.570 -0.149 0.000 2.330 394 I HA 0.296 4.467 4.170 0.000 0.000 0.289 394 I C -0.563 175.255 176.117 -0.499 0.000 1.001 394 I CA -0.715 60.439 61.300 -0.243 0.000 1.193 394 I CB 0.927 38.797 38.000 -0.218 0.000 1.345 394 I HN 0.153 nan 8.210 nan 0.000 0.461 395 D N 4.483 124.645 120.400 -0.396 0.000 2.387 395 D HA 0.220 4.860 4.640 0.000 0.000 0.251 395 D C 1.306 177.294 176.300 -0.522 0.000 1.141 395 D CA -0.562 53.147 54.000 -0.486 0.000 0.987 395 D CB 1.050 41.750 40.800 -0.166 0.000 1.116 395 D HN 0.502 nan 8.370 nan 0.000 0.491 396 G N -0.167 108.336 108.800 -0.494 0.000 2.446 396 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 396 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 396 G C 1.485 176.237 174.900 -0.247 0.000 1.168 396 G CA 1.448 46.309 45.100 -0.399 0.000 0.771 396 G HN 0.693 nan 8.290 nan 0.000 0.551 397 A N 0.132 122.839 122.820 -0.188 0.000 1.940 397 A HA -0.036 4.284 4.320 0.000 0.000 0.219 397 A C 2.528 179.964 177.584 -0.247 0.000 1.176 397 A CA 2.512 54.448 52.037 -0.167 0.000 0.631 397 A CB -0.908 18.041 19.000 -0.084 0.000 0.814 397 A HN 0.329 nan 8.150 nan 0.000 0.446 398 T N -0.800 113.602 114.554 -0.253 0.000 2.674 398 T HA -0.142 4.208 4.350 0.000 0.000 0.265 398 T C 1.905 176.314 174.700 -0.486 0.000 1.039 398 T CA 1.601 63.498 62.100 -0.337 0.000 1.150 398 T CB -0.674 68.076 68.868 -0.197 0.000 0.864 398 T HN 0.312 nan 8.240 nan 0.000 0.427 399 V N 1.045 120.732 119.914 -0.379 0.000 2.490 399 V HA -0.137 3.983 4.120 0.000 0.000 0.250 399 V C 2.553 178.339 176.094 -0.513 0.000 1.061 399 V CA 2.489 64.564 62.300 -0.374 0.000 1.064 399 V CB -0.535 31.172 31.823 -0.194 0.000 0.670 399 V HN 0.562 nan 8.190 nan 0.000 0.461 400 S N -0.283 115.029 115.700 -0.648 0.000 2.362 400 S HA -0.132 4.338 4.470 0.000 0.000 0.221 400 S C 2.164 176.545 174.600 -0.364 0.000 1.032 400 S CA 1.288 59.015 58.200 -0.789 0.000 0.973 400 S CB -0.421 62.366 63.200 -0.687 0.000 0.849 400 S HN 0.682 nan 8.310 nan 0.000 0.465 401 R N -0.526 119.745 120.500 -0.383 0.000 2.096 401 R HA -0.041 4.299 4.340 0.000 0.000 0.235 401 R C 2.129 178.126 176.300 -0.506 0.000 1.127 401 R CA 1.592 57.486 56.100 -0.344 0.000 0.968 401 R CB -0.596 29.506 30.300 -0.331 0.000 0.861 401 R HN 0.575 nan 8.270 nan 0.000 0.440 402 F N 1.263 120.636 119.950 -0.963 0.000 2.075 402 F HA -0.230 4.297 4.527 0.000 0.000 0.297 402 F C 2.556 178.181 175.800 -0.291 0.000 1.113 402 F CA 1.826 59.398 58.000 -0.713 0.000 1.218 402 F CB -0.784 37.775 39.000 -0.735 0.000 0.984 402 F HN -0.129 nan 8.300 nan 0.000 0.472 403 S N 0.535 115.960 115.700 -0.459 0.000 2.365 403 S HA -0.264 4.206 4.470 0.000 0.000 0.225 403 S C 1.958 176.590 174.600 0.053 0.000 1.039 403 S CA 1.904 59.991 58.200 -0.189 0.000 1.033 403 S CB -0.634 62.742 63.200 0.293 0.000 0.887 403 S HN 0.556 nan 8.310 nan 0.000 0.447 404 N N 1.189 119.908 118.700 0.032 0.000 2.149 404 N HA -0.087 4.653 4.740 0.000 0.000 0.188 404 N C 1.582 177.104 175.510 0.021 0.000 1.019 404 N CA 1.160 54.251 53.050 0.069 0.000 0.857 404 N CB -0.743 37.777 38.487 0.055 0.000 0.997 404 N HN 0.374 nan 8.380 nan 0.000 0.426 405 L N -0.516 120.686 121.223 -0.034 0.000 2.027 405 L HA -0.036 4.304 4.340 0.000 0.000 0.206 405 L C 2.113 178.913 176.870 -0.117 0.000 1.074 405 L CA 1.396 56.180 54.840 -0.094 0.000 0.745 405 L CB -0.874 41.208 42.059 0.038 0.000 0.898 405 L HN 0.264 nan 8.230 nan 0.000 0.433 406 W N 0.937 122.096 121.300 -0.234 0.000 2.338 406 W HA -0.277 4.383 4.660 0.000 0.000 0.304 406 W C 2.716 179.279 176.519 0.074 0.000 1.212 406 W CA 2.655 59.971 57.345 -0.048 0.000 1.264 406 W CB -0.147 29.157 29.460 -0.260 0.000 1.142 406 W HN 0.165 nan 8.180 nan 0.000 0.512 407 K N 0.069 120.573 120.400 0.174 0.000 2.001 407 K HA -0.197 4.123 4.320 0.000 0.000 0.208 407 K C 2.320 178.872 176.600 -0.081 0.000 1.048 407 K CA 2.277 58.587 56.287 0.038 0.000 0.932 407 K CB -0.540 32.066 32.500 0.175 0.000 0.715 407 K HN 0.214 nan 8.250 nan 0.000 0.437 408 S N -0.456 115.198 115.700 -0.077 0.000 2.423 408 S HA -0.138 4.332 4.470 0.000 0.000 0.231 408 S C 1.889 176.400 174.600 -0.148 0.000 1.014 408 S CA 0.608 58.727 58.200 -0.135 0.000 0.965 408 S CB -0.579 62.577 63.200 -0.072 0.000 0.785 408 S HN 0.285 nan 8.310 nan 0.000 0.495 409 Y N 1.951 122.237 120.300 -0.024 0.000 2.224 409 Y HA 0.103 4.653 4.550 0.000 0.000 0.289 409 Y C 2.153 177.986 175.900 -0.110 0.000 1.146 409 Y CA 0.321 58.415 58.100 -0.010 0.000 1.182 409 Y CB -0.537 37.938 38.460 0.025 0.000 0.983 409 Y HN 0.274 nan 8.280 nan 0.000 0.524 410 L N -1.210 119.981 121.223 -0.054 0.000 2.249 410 L HA -0.039 4.301 4.340 0.000 0.000 0.207 410 L C 2.085 178.871 176.870 -0.140 0.000 1.090 410 L CA 0.689 55.452 54.840 -0.129 0.000 0.802 410 L CB -0.298 41.590 42.059 -0.284 0.000 0.947 410 L HN 0.113 nan 8.230 nan 0.000 0.453 411 E N 0.581 120.681 120.200 -0.167 0.000 2.107 411 E HA -0.040 4.310 4.350 0.000 0.000 0.191 411 E C 0.201 176.652 176.600 -0.247 0.000 0.982 411 E CA 0.625 56.921 56.400 -0.174 0.000 0.809 411 E CB 0.188 29.799 29.700 -0.149 0.000 0.756 411 E HN 0.500 nan 8.360 nan 0.000 0.459 412 N N 1.375 119.838 118.700 -0.395 0.000 2.918 412 N HA 0.128 4.868 4.740 0.000 0.000 0.270 412 N C -2.390 172.941 175.510 -0.299 0.000 1.536 412 N CA -1.091 51.616 53.050 -0.572 0.000 0.877 412 N CB 1.293 38.919 38.487 -1.436 0.000 1.190 412 N HN -0.028 nan 8.380 nan 0.000 0.492 413 P HA -0.156 nan 4.420 nan 0.000 0.221 413 P C 1.279 178.662 177.300 0.139 0.000 1.141 413 P CA 0.914 64.035 63.100 0.036 0.000 0.794 413 P CB 0.354 32.045 31.700 -0.015 0.000 0.764 414 A N -1.374 121.544 122.820 0.163 0.000 1.968 414 A HA -0.143 4.177 4.320 0.000 0.000 0.217 414 A C 1.772 179.594 177.584 0.397 0.000 1.169 414 A CA 0.912 53.098 52.037 0.247 0.000 0.638 414 A CB -1.522 17.626 19.000 0.247 0.000 0.812 414 A HN 0.023 nan 8.150 nan 0.000 0.446 415 F N 0.087 120.115 119.950 0.131 0.000 2.154 415 F HA -0.219 4.308 4.527 0.000 0.000 0.301 415 F C 2.399 178.341 175.800 0.236 0.000 1.087 415 F CA 1.138 59.260 58.000 0.202 0.000 1.274 415 F CB -0.908 38.243 39.000 0.252 0.000 1.009 415 F HN 0.178 nan 8.300 nan 0.000 0.485 416 M N -1.033 118.777 119.600 0.350 0.000 2.175 416 M HA -0.202 4.279 4.480 0.000 0.000 0.264 416 M C 2.363 178.709 176.300 0.078 0.000 1.063 416 M CA 1.182 56.526 55.300 0.074 0.000 1.119 416 M CB -0.642 31.949 32.600 -0.015 0.000 1.377 416 M HN 0.131 nan 8.290 nan 0.000 0.415 417 L N 0.383 121.675 121.223 0.115 0.000 2.034 417 L HA -0.312 4.028 4.340 0.000 0.000 0.217 417 L C 2.495 179.403 176.870 0.062 0.000 1.077 417 L CA 1.539 56.428 54.840 0.082 0.000 0.769 417 L CB -0.654 41.459 42.059 0.090 0.000 0.890 417 L HN 0.408 nan 8.230 nan 0.000 0.435 418 L N -0.604 120.664 121.223 0.075 0.000 2.043 418 L HA -0.298 4.042 4.340 0.000 0.000 0.212 418 L C 1.449 178.341 176.870 0.036 0.000 1.075 418 L CA 1.727 56.595 54.840 0.046 0.000 0.752 418 L CB -0.217 41.864 42.059 0.037 0.000 0.891 418 L HN 0.413 nan 8.230 nan 0.000 0.432 419 D N -1.174 119.250 120.400 0.040 0.000 2.469 419 D HA 0.230 4.870 4.640 0.000 0.000 0.213 419 D C 0.408 176.717 176.300 0.015 0.000 1.135 419 D CA -0.038 53.979 54.000 0.029 0.000 0.834 419 D CB 0.626 41.453 40.800 0.046 0.000 1.009 419 D HN 0.204 nan 8.370 nan 0.000 0.507 420 L N 0.830 122.059 121.223 0.010 0.000 2.436 420 L HA 0.305 4.645 4.340 0.000 0.000 0.265 420 L C 0.749 177.625 176.870 0.010 0.000 1.168 420 L CA 0.003 54.846 54.840 0.006 0.000 0.815 420 L CB 0.865 42.927 42.059 0.004 0.000 1.109 420 L HN -0.392 nan 8.230 nan 0.000 0.462 421 K N 0.000 120.404 120.400 0.007 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.291 56.287 0.006 0.000 0.838 421 K CB 0.000 32.502 32.500 0.003 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543