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 2ii4_1_G 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 0.000 174.897 174.900 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 189 K N 1.535 121.932 120.400 -0.005 0.000 2.318 189 K HA 0.520 4.841 4.320 0.000 0.000 0.249 189 K C -1.550 175.046 176.600 -0.006 0.000 0.942 189 K CA -0.898 55.386 56.287 -0.005 0.000 0.808 189 K CB 2.139 34.636 32.500 -0.004 0.000 1.189 189 K HN -0.084 nan 8.250 nan 0.000 0.428 190 D N 2.043 122.439 120.400 -0.007 0.000 2.443 190 D HA 0.086 4.726 4.640 0.000 0.000 0.239 190 D C -0.120 176.175 176.300 -0.008 0.000 1.136 190 D CA 0.307 54.302 54.000 -0.008 0.000 0.879 190 D CB 0.548 41.343 40.800 -0.008 0.000 1.195 190 D HN 0.269 nan 8.370 nan 0.000 0.443 191 R N 0.386 120.880 120.500 -0.010 0.000 2.561 191 R HA 0.597 4.937 4.340 0.000 0.000 0.297 191 R C -0.714 175.579 176.300 -0.012 0.000 0.969 191 R CA -0.886 55.208 56.100 -0.010 0.000 0.879 191 R CB 1.346 31.640 30.300 -0.010 0.000 1.178 191 R HN 0.087 nan 8.270 nan 0.000 0.445 192 T N 1.805 116.352 114.554 -0.011 0.000 2.795 192 T HA 0.331 4.681 4.350 0.000 0.000 0.282 192 T C -0.692 174.000 174.700 -0.013 0.000 0.980 192 T CA -0.578 61.514 62.100 -0.013 0.000 1.012 192 T CB 1.262 70.124 68.868 -0.010 0.000 0.936 192 T HN 0.563 nan 8.240 nan 0.000 0.457 193 E N 2.590 122.780 120.200 -0.017 0.000 2.292 193 E HA 0.492 4.842 4.350 0.000 0.000 0.272 193 E C -2.367 174.223 176.600 -0.018 0.000 0.881 193 E CA -1.861 54.529 56.400 -0.017 0.000 0.754 193 E CB 1.290 30.975 29.700 -0.026 0.000 1.201 193 E HN 0.376 nan 8.360 nan 0.000 0.425 194 P HA 0.137 nan 4.420 nan 0.000 0.274 194 P C -0.883 176.410 177.300 -0.011 0.000 1.231 194 P CA -0.503 62.592 63.100 -0.008 0.000 0.790 194 P CB 0.660 32.361 31.700 0.001 0.000 0.951 195 V N 2.676 122.585 119.914 -0.008 0.000 2.427 195 V HA 0.205 4.325 4.120 0.000 0.000 0.268 195 V C 0.693 176.805 176.094 0.029 0.000 1.046 195 V CA 0.313 62.612 62.300 -0.001 0.000 0.970 195 V CB -0.194 31.627 31.823 -0.004 0.000 1.001 195 V HN 0.567 nan 8.190 nan 0.000 0.476 196 K N 2.596 123.034 120.400 0.063 0.000 2.409 196 K HA 0.787 5.107 4.320 0.000 0.000 0.252 196 K C 0.771 177.445 176.600 0.122 0.000 1.036 196 K CA 0.236 56.569 56.287 0.077 0.000 0.871 196 K CB 1.855 34.393 32.500 0.063 0.000 1.374 196 K HN 0.754 nan 8.250 nan 0.000 0.459 197 G N 1.260 110.120 108.800 0.099 0.000 2.622 197 G HA2 -0.404 3.556 3.960 0.000 0.000 0.307 197 G HA3 -0.404 3.556 3.960 0.000 0.000 0.307 197 G C 0.603 175.585 174.900 0.136 0.000 1.226 197 G CA 0.894 46.067 45.100 0.121 0.000 0.997 197 G HN 0.587 nan 8.290 nan 0.000 0.551 198 F N 1.330 121.266 119.950 -0.023 0.000 2.234 198 F HA 0.074 4.601 4.527 0.000 0.000 0.299 198 F C 2.649 178.394 175.800 -0.092 0.000 1.087 198 F CA 2.386 60.335 58.000 -0.084 0.000 1.340 198 F CB -0.458 38.450 39.000 -0.153 0.000 1.031 198 F HN 0.516 nan 8.300 nan 0.000 0.500 199 H N -0.233 118.816 119.070 -0.036 0.000 2.518 199 H HA -0.105 4.451 4.556 0.000 0.000 0.292 199 H C 1.971 177.198 175.328 -0.167 0.000 1.068 199 H CA 1.383 57.355 56.048 -0.126 0.000 1.275 199 H CB -0.109 29.642 29.762 -0.018 0.000 1.375 199 H HN 0.250 nan 8.280 nan 0.000 0.563 200 K N -0.003 120.371 120.400 -0.044 0.000 2.283 200 K HA -0.054 4.266 4.320 0.000 0.000 0.202 200 K C 2.299 178.813 176.600 -0.142 0.000 1.048 200 K CA 0.677 56.925 56.287 -0.065 0.000 0.948 200 K CB 0.120 32.604 32.500 -0.028 0.000 0.742 200 K HN 0.285 nan 8.250 nan 0.000 0.458 201 A N 1.347 123.989 122.820 -0.296 0.000 1.873 201 A HA -0.158 4.162 4.320 0.000 0.000 0.215 201 A C 2.099 179.536 177.584 -0.245 0.000 1.186 201 A CA 1.218 53.064 52.037 -0.319 0.000 0.616 201 A CB -0.405 18.246 19.000 -0.582 0.000 0.823 201 A HN 0.213 nan 8.150 nan 0.000 0.442 202 M N -0.252 119.176 119.600 -0.287 0.000 2.108 202 M HA -0.152 4.328 4.480 0.000 0.000 0.261 202 M C 2.034 178.280 176.300 -0.090 0.000 1.066 202 M CA 1.630 56.833 55.300 -0.162 0.000 1.107 202 M CB -0.294 32.228 32.600 -0.129 0.000 1.356 202 M HN 0.276 nan 8.290 nan 0.000 0.406 203 V N 0.653 120.520 119.914 -0.079 0.000 2.287 203 V HA -0.346 3.774 4.120 0.000 0.000 0.248 203 V C 2.167 178.233 176.094 -0.046 0.000 1.053 203 V CA 2.042 64.313 62.300 -0.049 0.000 1.027 203 V CB -0.742 31.058 31.823 -0.039 0.000 0.646 203 V HN 0.488 nan 8.190 nan 0.000 0.447 204 K N -0.505 119.861 120.400 -0.056 0.000 2.031 204 K HA -0.116 4.205 4.320 0.000 0.000 0.205 204 K C 2.283 178.862 176.600 -0.034 0.000 1.049 204 K CA 1.792 58.055 56.287 -0.041 0.000 0.939 204 K CB -0.476 31.999 32.500 -0.042 0.000 0.717 204 K HN 0.469 nan 8.250 nan 0.000 0.438 205 T N 1.639 116.166 114.554 -0.046 0.000 2.652 205 T HA -0.138 4.212 4.350 0.000 0.000 0.267 205 T C 1.820 176.511 174.700 -0.015 0.000 1.039 205 T CA 1.351 63.433 62.100 -0.030 0.000 1.153 205 T CB -0.071 68.773 68.868 -0.040 0.000 0.863 205 T HN 0.100 nan 8.240 nan 0.000 0.428 206 M N 1.422 121.008 119.600 -0.023 0.000 2.229 206 M HA 0.038 4.518 4.480 0.000 0.000 0.264 206 M C 2.531 178.825 176.300 -0.010 0.000 1.063 206 M CA 1.011 56.302 55.300 -0.015 0.000 1.114 206 M CB -1.506 31.079 32.600 -0.026 0.000 1.387 206 M HN 0.129 nan 8.290 nan 0.000 0.420 207 S N 1.107 116.799 115.700 -0.014 0.000 2.382 207 S HA -0.028 4.442 4.470 0.000 0.000 0.228 207 S C 2.103 176.705 174.600 0.003 0.000 1.027 207 S CA 1.308 59.503 58.200 -0.008 0.000 0.991 207 S CB -0.258 62.935 63.200 -0.012 0.000 0.823 207 S HN 0.588 nan 8.310 nan 0.000 0.469 208 A N 1.257 124.080 122.820 0.004 0.000 1.968 208 A HA 0.289 4.609 4.320 0.000 0.000 0.217 208 A C 2.270 179.872 177.584 0.031 0.000 1.169 208 A CA 1.320 53.364 52.037 0.012 0.000 0.638 208 A CB -0.826 18.178 19.000 0.005 0.000 0.812 208 A HN 0.487 nan 8.150 nan 0.000 0.446 209 A N -0.018 122.829 122.820 0.046 0.000 2.070 209 A HA -0.021 4.299 4.320 0.000 0.000 0.220 209 A C 1.992 179.656 177.584 0.132 0.000 1.159 209 A CA 1.243 53.345 52.037 0.108 0.000 0.656 209 A CB -0.627 18.452 19.000 0.133 0.000 0.800 209 A HN 0.494 nan 8.150 nan 0.000 0.453 210 L N -0.759 120.501 121.223 0.062 0.000 2.189 210 L HA -0.228 4.113 4.340 0.000 0.000 0.214 210 L C 2.166 179.073 176.870 0.062 0.000 1.097 210 L CA 1.624 56.493 54.840 0.048 0.000 0.764 210 L CB -0.403 41.666 42.059 0.017 0.000 0.900 210 L HN 0.380 nan 8.230 nan 0.000 0.436 211 K N 0.063 120.495 120.400 0.054 0.000 2.504 211 K HA 0.083 4.403 4.320 0.000 0.000 0.195 211 K C 0.408 177.040 176.600 0.053 0.000 1.036 211 K CA 0.409 56.722 56.287 0.043 0.000 0.984 211 K CB 0.040 32.555 32.500 0.024 0.000 0.788 211 K HN 0.287 nan 8.250 nan 0.000 0.488 212 I N 3.090 123.714 120.570 0.090 0.000 2.325 212 I HA 0.125 4.295 4.170 0.000 0.000 0.291 212 I C -2.370 173.846 176.117 0.166 0.000 1.019 212 I CA -2.667 58.671 61.300 0.063 0.000 1.302 212 I CB 1.006 38.971 38.000 -0.059 0.000 1.401 212 I HN -0.258 nan 8.210 nan 0.000 0.485 213 P HA 0.144 nan 4.420 nan 0.000 0.273 213 P C -0.976 176.452 177.300 0.213 0.000 1.319 213 P CA -0.137 63.067 63.100 0.173 0.000 0.885 213 P CB -0.017 31.750 31.700 0.113 0.000 1.015 214 H N 2.590 121.727 119.070 0.111 0.000 2.646 214 H HA 0.373 4.929 4.556 0.000 0.000 0.325 214 H C -0.395 175.043 175.328 0.182 0.000 1.075 214 H CA 0.079 56.195 56.048 0.113 0.000 1.421 214 H CB 0.103 29.891 29.762 0.045 0.000 1.461 214 H HN 0.307 nan 8.280 nan 0.000 0.525 215 F N 2.250 122.268 119.950 0.112 0.000 2.443 215 F HA 0.640 5.167 4.527 0.000 0.000 0.335 215 F C 0.155 175.993 175.800 0.063 0.000 1.104 215 F CA -0.792 57.234 58.000 0.044 0.000 1.013 215 F CB 1.301 40.149 39.000 -0.253 0.000 1.136 215 F HN 0.534 nan 8.300 nan 0.000 0.470 216 G N 4.164 112.456 108.800 -0.846 0.000 2.448 216 G HA2 0.509 4.469 3.960 0.000 0.000 0.324 216 G HA3 0.509 4.469 3.960 0.000 0.000 0.324 216 G C -2.605 171.767 174.900 -0.879 0.000 1.203 216 G CA -0.651 44.077 45.100 -0.620 0.000 0.954 216 G HN 0.798 nan 8.290 nan 0.000 0.480 217 Y N 0.360 120.353 120.300 -0.511 0.000 2.470 217 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 217 Y C -0.678 175.211 175.900 -0.018 0.000 1.021 217 Y CA -1.152 56.797 58.100 -0.251 0.000 1.025 217 Y CB 1.543 39.966 38.460 -0.062 0.000 1.266 217 Y HN 0.708 nan 8.280 nan 0.000 0.448 218 C N 4.021 122.984 119.300 -0.561 0.000 2.889 218 C HA 0.809 5.269 4.460 0.000 0.000 0.307 218 C C -1.073 173.715 174.990 -0.337 0.000 1.251 218 C CA -0.503 58.323 59.018 -0.321 0.000 1.593 218 C CB 1.925 29.368 27.740 -0.495 0.000 2.104 218 C HN 0.909 nan 8.230 nan 0.000 0.476 219 D N -0.364 120.064 120.400 0.047 0.000 2.671 219 D HA 0.410 5.051 4.640 0.000 0.000 0.273 219 D C -1.618 174.809 176.300 0.211 0.000 1.264 219 D CA -0.287 53.779 54.000 0.110 0.000 0.788 219 D CB 1.653 42.562 40.800 0.180 0.000 1.324 219 D HN 0.799 nan 8.370 nan 0.000 0.424 220 E N 0.152 120.439 120.200 0.145 0.000 2.212 220 E HA 0.654 5.004 4.350 0.000 0.000 0.268 220 E C -1.316 175.324 176.600 0.067 0.000 0.902 220 E CA -0.835 55.610 56.400 0.074 0.000 0.779 220 E CB 1.976 31.701 29.700 0.041 0.000 1.172 220 E HN 0.076 nan 8.360 nan 0.000 0.409 221 V N 2.235 122.168 119.914 0.032 0.000 2.604 221 V HA 0.238 4.358 4.120 0.000 0.000 0.305 221 V C -0.723 175.352 176.094 -0.032 0.000 1.043 221 V CA -0.924 61.387 62.300 0.019 0.000 0.888 221 V CB 1.795 33.628 31.823 0.017 0.000 0.995 221 V HN 0.825 nan 8.190 nan 0.000 0.429 222 D N 3.814 124.191 120.400 -0.038 0.000 2.396 222 D HA 0.298 4.938 4.640 0.000 0.000 0.225 222 D C 0.345 176.610 176.300 -0.058 0.000 1.121 222 D CA -0.082 53.889 54.000 -0.047 0.000 0.853 222 D CB 1.320 42.098 40.800 -0.038 0.000 1.043 222 D HN 0.480 nan 8.370 nan 0.000 0.500 223 L N 3.267 124.453 121.223 -0.061 0.000 2.653 223 L HA 0.042 4.382 4.340 0.000 0.000 0.231 223 L C 1.821 178.673 176.870 -0.029 0.000 1.153 223 L CA -0.010 54.801 54.840 -0.049 0.000 0.933 223 L CB 0.075 42.096 42.059 -0.064 0.000 1.175 223 L HN 0.337 nan 8.230 nan 0.000 0.473 224 T N -0.704 113.828 114.554 -0.036 0.000 2.720 224 T HA -0.183 4.167 4.350 0.000 0.000 0.268 224 T C 1.757 176.445 174.700 -0.020 0.000 1.037 224 T CA 1.255 63.340 62.100 -0.024 0.000 1.144 224 T CB 0.034 68.886 68.868 -0.027 0.000 0.864 224 T HN 0.296 nan 8.240 nan 0.000 0.444 225 E N 0.574 120.753 120.200 -0.036 0.000 2.072 225 E HA -0.031 4.319 4.350 0.000 0.000 0.191 225 E C 2.236 178.801 176.600 -0.058 0.000 0.985 225 E CA 0.635 57.008 56.400 -0.044 0.000 0.801 225 E CB -0.388 29.279 29.700 -0.056 0.000 0.750 225 E HN 0.286 nan 8.360 nan 0.000 0.452 226 L N 0.731 121.919 121.223 -0.059 0.000 2.083 226 L HA -0.155 4.185 4.340 0.000 0.000 0.209 226 L C 2.344 179.201 176.870 -0.022 0.000 1.083 226 L CA 1.147 55.927 54.840 -0.099 0.000 0.752 226 L CB -0.463 41.566 42.059 -0.049 0.000 0.899 226 L HN -0.095 nan 8.230 nan 0.000 0.433 227 V N -0.248 119.736 119.914 0.116 0.000 2.255 227 V HA -0.360 3.760 4.120 0.000 0.000 0.247 227 V C 2.648 178.761 176.094 0.032 0.000 1.051 227 V CA 2.254 64.669 62.300 0.192 0.000 1.018 227 V CB -0.625 31.287 31.823 0.149 0.000 0.641 227 V HN 0.509 nan 8.190 nan 0.000 0.445 228 K N -0.327 120.071 120.400 -0.004 0.000 2.026 228 K HA -0.206 4.114 4.320 0.000 0.000 0.208 228 K C 2.253 178.819 176.600 -0.057 0.000 1.048 228 K CA 1.907 58.179 56.287 -0.024 0.000 0.929 228 K CB -0.311 32.176 32.500 -0.021 0.000 0.713 228 K HN 0.403 nan 8.250 nan 0.000 0.439 229 L N 1.181 122.351 121.223 -0.088 0.000 2.079 229 L HA -0.224 4.116 4.340 0.000 0.000 0.210 229 L C 2.673 179.451 176.870 -0.153 0.000 1.081 229 L CA 1.452 56.223 54.840 -0.116 0.000 0.752 229 L CB -0.243 41.724 42.059 -0.154 0.000 0.896 229 L HN 0.202 nan 8.230 nan 0.000 0.433 230 R N -0.642 119.710 120.500 -0.247 0.000 2.090 230 R HA -0.144 4.196 4.340 0.000 0.000 0.228 230 R C 2.071 178.288 176.300 -0.138 0.000 1.110 230 R CA 1.188 57.126 56.100 -0.271 0.000 0.973 230 R CB -0.125 29.830 30.300 -0.575 0.000 0.869 230 R HN 0.397 nan 8.270 nan 0.000 0.440 231 E N 1.056 121.194 120.200 -0.104 0.000 2.085 231 E HA -0.221 4.130 4.350 0.000 0.000 0.194 231 E C 1.812 178.390 176.600 -0.036 0.000 0.994 231 E CA 1.470 57.836 56.400 -0.057 0.000 0.801 231 E CB -0.121 29.558 29.700 -0.036 0.000 0.743 231 E HN 0.532 nan 8.360 nan 0.000 0.453 232 E N 0.389 120.570 120.200 -0.032 0.000 2.118 232 E HA -0.136 4.214 4.350 0.000 0.000 0.195 232 E C 2.188 178.787 176.600 -0.000 0.000 0.992 232 E CA 0.737 57.128 56.400 -0.015 0.000 0.804 232 E CB -0.064 29.629 29.700 -0.012 0.000 0.741 232 E HN 0.222 nan 8.360 nan 0.000 0.458 233 L N 0.533 121.763 121.223 0.010 0.000 2.418 233 L HA -0.039 4.301 4.340 0.000 0.000 0.218 233 L C 2.279 179.175 176.870 0.043 0.000 1.125 233 L CA 0.342 55.206 54.840 0.042 0.000 0.835 233 L CB -0.205 41.916 42.059 0.104 0.000 0.953 233 L HN 0.046 nan 8.230 nan 0.000 0.454 234 K N 0.825 121.236 120.400 0.019 0.000 2.015 234 K HA -0.207 4.113 4.320 0.000 0.000 0.216 234 K C -0.200 176.437 176.600 0.063 0.000 1.052 234 K CA 1.869 58.173 56.287 0.029 0.000 0.937 234 K CB -1.269 31.220 32.500 -0.019 0.000 0.719 234 K HN 0.216 nan 8.250 nan 0.000 0.446 235 P HA -0.187 nan 4.420 nan 0.000 0.217 235 P C 1.209 178.558 177.300 0.082 0.000 1.148 235 P CA 1.205 64.336 63.100 0.052 0.000 0.834 235 P CB -0.057 31.653 31.700 0.017 0.000 0.783 236 I N -1.193 119.407 120.570 0.051 0.000 2.406 236 I HA -0.061 4.109 4.170 0.000 0.000 0.249 236 I C 2.199 178.329 176.117 0.023 0.000 1.122 236 I CA 1.184 62.493 61.300 0.015 0.000 1.431 236 I CB -2.082 35.904 38.000 -0.023 0.000 1.087 236 I HN -0.105 nan 8.210 nan 0.000 0.424 237 A N 0.569 123.439 122.820 0.082 0.000 1.897 237 A HA -0.181 4.139 4.320 0.000 0.000 0.215 237 A C 2.265 179.947 177.584 0.164 0.000 1.181 237 A CA 0.977 53.099 52.037 0.142 0.000 0.620 237 A CB -0.983 18.129 19.000 0.186 0.000 0.821 237 A HN 0.308 nan 8.150 nan 0.000 0.443 238 F N 0.840 120.810 119.950 0.034 0.000 2.186 238 F HA -0.030 4.497 4.527 0.000 0.000 0.299 238 F C 2.483 178.296 175.800 0.023 0.000 1.090 238 F CA 1.047 59.064 58.000 0.029 0.000 1.307 238 F CB -0.175 38.833 39.000 0.014 0.000 1.019 238 F HN 0.236 nan 8.300 nan 0.000 0.489 239 A N -0.117 122.799 122.820 0.160 0.000 2.172 239 A HA -0.108 4.212 4.320 0.000 0.000 0.216 239 A C 2.002 179.581 177.584 -0.008 0.000 1.154 239 A CA 1.117 53.193 52.037 0.065 0.000 0.701 239 A CB -0.565 18.469 19.000 0.056 0.000 0.789 239 A HN 0.464 nan 8.150 nan 0.000 0.465 240 R N -1.642 118.851 120.500 -0.011 0.000 2.397 240 R HA 0.283 4.623 4.340 0.000 0.000 0.241 240 R C 0.929 177.242 176.300 0.021 0.000 0.914 240 R CA 0.438 56.536 56.100 -0.003 0.000 1.071 240 R CB 0.272 30.554 30.300 -0.031 0.000 1.116 240 R HN 0.576 nan 8.270 nan 0.000 0.524 241 G N 1.706 110.449 108.800 -0.095 0.000 2.171 241 G HA2 -0.195 3.765 3.960 0.000 0.000 0.238 241 G HA3 -0.195 3.765 3.960 0.000 0.000 0.238 241 G C -0.144 174.680 174.900 -0.128 0.000 1.039 241 G CA -0.289 44.694 45.100 -0.195 0.000 0.759 241 G HN 0.136 nan 8.290 nan 0.000 0.501 242 I N 0.016 120.562 120.570 -0.040 0.000 2.465 242 I HA 0.363 4.533 4.170 0.000 0.000 0.291 242 I C 0.405 176.555 176.117 0.055 0.000 1.014 242 I CA -1.349 59.959 61.300 0.014 0.000 1.093 242 I CB 1.725 39.797 38.000 0.119 0.000 1.267 242 I HN 0.026 nan 8.210 nan 0.000 0.431 243 K N 4.986 125.415 120.400 0.048 0.000 2.312 243 K HA 0.310 4.630 4.320 0.000 0.000 0.287 243 K C -0.545 176.094 176.600 0.065 0.000 1.062 243 K CA -0.417 55.938 56.287 0.114 0.000 0.934 243 K CB 0.900 33.462 32.500 0.103 0.000 1.027 243 K HN 0.292 nan 8.250 nan 0.000 0.478 244 L N 3.720 124.988 121.223 0.075 0.000 2.283 244 L HA 0.214 4.554 4.340 0.000 0.000 0.281 244 L C 0.118 176.975 176.870 -0.021 0.000 1.033 244 L CA 0.109 54.965 54.840 0.027 0.000 0.848 244 L CB 0.669 42.766 42.059 0.062 0.000 1.226 244 L HN 0.718 nan 8.230 nan 0.000 0.429 245 S N 3.521 119.203 115.700 -0.031 0.000 2.552 245 S HA 0.366 4.836 4.470 0.000 0.000 0.271 245 S C 1.021 175.525 174.600 -0.160 0.000 1.168 245 S CA -0.181 57.985 58.200 -0.056 0.000 1.026 245 S CB 0.065 63.298 63.200 0.056 0.000 1.120 245 S HN 0.460 nan 8.310 nan 0.000 0.514 246 F N 0.152 120.054 119.950 -0.079 0.000 2.456 246 F HA 0.139 4.666 4.527 0.000 0.000 0.298 246 F C 2.522 177.972 175.800 -0.584 0.000 1.104 246 F CA 0.240 58.049 58.000 -0.318 0.000 1.435 246 F CB -0.351 38.306 39.000 -0.573 0.000 1.078 246 F HN 0.261 nan 8.300 nan 0.000 0.546 247 M N 0.300 119.801 119.600 -0.166 0.000 2.108 247 M HA -0.141 4.339 4.480 0.000 0.000 0.261 247 M C -0.527 175.766 176.300 -0.012 0.000 1.066 247 M CA 1.956 57.215 55.300 -0.067 0.000 1.107 247 M CB -2.254 30.402 32.600 0.094 0.000 1.356 247 M HN -0.038 nan 8.290 nan 0.000 0.406 248 P HA -0.122 nan 4.420 nan 0.000 0.218 248 P C 1.352 178.526 177.300 -0.210 0.000 1.148 248 P CA 1.272 64.267 63.100 -0.175 0.000 0.822 248 P CB -0.278 31.218 31.700 -0.339 0.000 0.784 249 F N -2.410 117.504 119.950 -0.059 0.000 2.259 249 F HA -0.073 4.454 4.527 0.000 0.000 0.298 249 F C 2.000 177.926 175.800 0.210 0.000 1.088 249 F CA 0.877 58.886 58.000 0.016 0.000 1.358 249 F CB -1.107 37.872 39.000 -0.034 0.000 1.040 249 F HN -0.161 nan 8.300 nan 0.000 0.505 250 F N 0.181 120.365 119.950 0.390 0.000 2.146 250 F HA -0.097 4.430 4.527 0.000 0.000 0.298 250 F C 2.175 178.301 175.800 0.544 0.000 1.096 250 F CA 0.705 58.993 58.000 0.479 0.000 1.275 250 F CB -1.496 37.852 39.000 0.579 0.000 1.008 250 F HN -0.065 nan 8.300 nan 0.000 0.480 251 L N -0.427 121.119 121.223 0.537 0.000 2.027 251 L HA -0.177 4.163 4.340 0.000 0.000 0.206 251 L C 2.531 179.600 176.870 0.332 0.000 1.074 251 L CA 1.206 56.298 54.840 0.419 0.000 0.745 251 L CB -0.611 41.609 42.059 0.267 0.000 0.898 251 L HN -0.038 nan 8.230 nan 0.000 0.433 252 K N 0.677 121.206 120.400 0.215 0.000 2.057 252 K HA -0.130 4.190 4.320 0.000 0.000 0.207 252 K C 2.004 178.702 176.600 0.162 0.000 1.049 252 K CA 1.714 58.081 56.287 0.133 0.000 0.931 252 K CB -0.454 32.064 32.500 0.029 0.000 0.714 252 K HN 0.244 nan 8.250 nan 0.000 0.440 253 A N 0.257 123.216 122.820 0.232 0.000 1.930 253 A HA 0.024 4.344 4.320 0.000 0.000 0.217 253 A C 2.335 180.243 177.584 0.540 0.000 1.175 253 A CA 1.828 53.996 52.037 0.220 0.000 0.627 253 A CB -0.920 18.125 19.000 0.075 0.000 0.815 253 A HN 0.385 nan 8.150 nan 0.000 0.443 254 A N -0.458 122.819 122.820 0.761 0.000 1.883 254 A HA -0.150 4.170 4.320 0.000 0.000 0.217 254 A C 2.525 180.328 177.584 0.365 0.000 1.186 254 A CA 2.327 54.777 52.037 0.688 0.000 0.624 254 A CB -1.060 18.323 19.000 0.639 0.000 0.822 254 A HN 0.654 nan 8.150 nan 0.000 0.444 255 S N -0.511 115.358 115.700 0.282 0.000 2.368 255 S HA -0.096 4.374 4.470 0.000 0.000 0.225 255 S C 1.951 176.718 174.600 0.277 0.000 1.030 255 S CA 1.424 59.778 58.200 0.256 0.000 0.999 255 S CB -0.541 62.868 63.200 0.349 0.000 0.844 255 S HN 0.460 nan 8.310 nan 0.000 0.459 256 L N 0.989 122.336 121.223 0.207 0.000 2.083 256 L HA 0.005 4.345 4.340 0.000 0.000 0.209 256 L C 2.850 179.926 176.870 0.344 0.000 1.083 256 L CA 1.120 56.061 54.840 0.168 0.000 0.752 256 L CB -1.031 40.942 42.059 -0.145 0.000 0.899 256 L HN 0.497 nan 8.230 nan 0.000 0.433 257 G N 0.316 109.384 108.800 0.447 0.000 2.446 257 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 257 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 257 G C 1.569 176.795 174.900 0.544 0.000 1.168 257 G CA 0.659 46.091 45.100 0.554 0.000 0.771 257 G HN 0.284 nan 8.290 nan 0.000 0.551 258 L N 0.100 121.493 121.223 0.283 0.000 2.291 258 L HA 0.100 4.440 4.340 0.000 0.000 0.214 258 L C 2.776 179.705 176.870 0.099 0.000 1.120 258 L CA 0.031 54.862 54.840 -0.015 0.000 0.799 258 L CB -0.321 41.380 42.059 -0.597 0.000 0.925 258 L HN 0.178 nan 8.230 nan 0.000 0.446 259 L N -0.677 120.681 121.223 0.225 0.000 2.046 259 L HA -0.206 4.134 4.340 0.000 0.000 0.208 259 L C 2.720 179.629 176.870 0.065 0.000 1.077 259 L CA 1.060 56.013 54.840 0.188 0.000 0.747 259 L CB -0.482 41.682 42.059 0.176 0.000 0.896 259 L HN 0.330 nan 8.230 nan 0.000 0.432 260 Q N -0.627 119.198 119.800 0.041 0.000 2.230 260 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 260 Q C 0.135 175.761 176.000 -0.624 0.000 0.963 260 Q CA 1.105 56.744 55.803 -0.273 0.000 0.866 260 Q CB 0.113 28.671 28.738 -0.301 0.000 0.931 260 Q HN 0.393 nan 8.270 nan 0.000 0.452 261 F N 0.077 120.079 119.950 0.087 0.000 2.584 261 F HA 0.294 4.821 4.527 0.000 0.000 0.328 261 F C -1.683 174.112 175.800 -0.008 0.000 1.407 261 F CA -2.025 55.996 58.000 0.035 0.000 1.145 261 F CB 1.426 40.442 39.000 0.026 0.000 1.440 261 F HN -0.063 nan 8.300 nan 0.000 0.580 262 P HA -0.136 nan 4.420 nan 0.000 0.225 262 P C 2.007 179.433 177.300 0.209 0.000 1.148 262 P CA 1.119 64.329 63.100 0.183 0.000 0.779 262 P CB 0.449 32.286 31.700 0.229 0.000 0.780 263 I N -0.738 119.961 120.570 0.215 0.000 2.567 263 I HA -0.167 4.003 4.170 0.000 0.000 0.257 263 I C 1.609 177.658 176.117 -0.113 0.000 1.184 263 I CA 0.939 62.237 61.300 -0.003 0.000 1.451 263 I CB -0.125 37.909 38.000 0.056 0.000 1.089 263 I HN -0.141 nan 8.210 nan 0.000 0.441 264 L N 0.021 121.169 121.223 -0.125 0.000 2.465 264 L HA -0.080 4.260 4.340 0.000 0.000 0.224 264 L C 0.811 177.619 176.870 -0.104 0.000 1.145 264 L CA 0.622 55.345 54.840 -0.194 0.000 0.834 264 L CB -0.672 41.104 42.059 -0.472 0.000 0.944 264 L HN 0.248 nan 8.230 nan 0.000 0.451 265 N N 0.591 119.225 118.700 -0.111 0.000 2.806 265 N HA 0.467 5.207 4.740 0.000 0.000 0.315 265 N C -0.606 174.892 175.510 -0.021 0.000 1.738 265 N CA -0.087 52.932 53.050 -0.053 0.000 0.993 265 N CB 0.516 38.924 38.487 -0.132 0.000 1.324 265 N HN 0.186 nan 8.380 nan 0.000 0.493 266 A N -0.394 122.382 122.820 -0.072 0.000 2.552 266 A HA 0.867 5.187 4.320 0.000 0.000 0.288 266 A C -0.889 176.629 177.584 -0.109 0.000 1.193 266 A CA -0.582 51.364 52.037 -0.152 0.000 0.713 266 A CB 1.439 20.203 19.000 -0.393 0.000 1.305 266 A HN 0.220 nan 8.150 nan 0.000 0.424 267 S N -1.420 114.209 115.700 -0.119 0.000 2.627 267 S HA 0.754 5.224 4.470 0.000 0.000 0.283 267 S C -0.617 173.928 174.600 -0.092 0.000 1.127 267 S CA -0.058 58.094 58.200 -0.080 0.000 0.863 267 S CB 1.730 64.907 63.200 -0.038 0.000 1.121 267 S HN 1.792 nan 8.310 nan 0.000 0.479 268 V N -0.543 119.332 119.914 -0.066 0.000 3.019 268 V HA 0.835 4.955 4.120 0.000 0.000 0.317 268 V C -0.819 175.257 176.094 -0.030 0.000 1.094 268 V CA -1.062 61.206 62.300 -0.053 0.000 1.000 268 V CB 1.551 33.344 31.823 -0.051 0.000 1.060 268 V HN 0.894 nan 8.190 nan 0.000 0.443 269 D N 0.238 120.626 120.400 -0.020 0.000 2.506 269 D HA 0.301 4.941 4.640 0.000 0.000 0.272 269 D C 0.954 177.248 176.300 -0.009 0.000 1.214 269 D CA -0.329 53.664 54.000 -0.011 0.000 1.067 269 D CB 0.537 41.334 40.800 -0.005 0.000 1.117 269 D HN 0.601 nan 8.370 nan 0.000 0.578 270 E N -0.206 119.991 120.200 -0.005 0.000 2.068 270 E HA -0.265 4.085 4.350 0.000 0.000 0.207 270 E C 0.812 177.410 176.600 -0.004 0.000 1.032 270 E CA 2.007 58.405 56.400 -0.003 0.000 0.839 270 E CB -0.495 29.205 29.700 -0.001 0.000 0.758 270 E HN 0.566 nan 8.360 nan 0.000 0.457 271 N N -1.516 117.182 118.700 -0.004 0.000 2.314 271 N HA 0.076 4.816 4.740 0.000 0.000 0.200 271 N C -0.401 175.105 175.510 -0.006 0.000 1.135 271 N CA 0.546 53.593 53.050 -0.004 0.000 0.835 271 N CB 0.286 38.771 38.487 -0.003 0.000 0.989 271 N HN 0.219 nan 8.380 nan 0.000 0.478 272 C N 1.693 120.987 119.300 -0.009 0.000 4.454 272 C HA -0.156 4.304 4.460 0.000 0.000 0.301 272 C C 1.536 176.520 174.990 -0.010 0.000 1.366 272 C CA 0.577 59.587 59.018 -0.013 0.000 2.016 272 C CB -2.009 25.722 27.740 -0.015 0.000 1.253 272 C HN 0.586 nan 8.230 nan 0.000 0.770 273 Q N -0.904 118.893 119.800 -0.005 0.000 2.319 273 Q HA 0.208 4.548 4.340 0.000 0.000 0.209 273 Q C 0.044 176.047 176.000 0.004 0.000 0.884 273 Q CA 0.531 56.334 55.803 -0.000 0.000 0.938 273 Q CB 0.152 28.891 28.738 0.002 0.000 1.098 273 Q HN 0.885 nan 8.270 nan 0.000 0.517 274 N N 0.882 119.582 118.700 0.000 0.000 2.371 274 N HA 0.445 5.185 4.740 0.000 0.000 0.291 274 N C -1.574 173.930 175.510 -0.011 0.000 1.053 274 N CA -0.399 52.656 53.050 0.007 0.000 0.870 274 N CB 2.166 40.661 38.487 0.014 0.000 1.503 274 N HN 0.027 nan 8.380 nan 0.000 0.485 275 I N 1.189 121.753 120.570 -0.010 0.000 2.385 275 I HA 0.330 4.500 4.170 0.000 0.000 0.294 275 I C -0.090 176.003 176.117 -0.041 0.000 0.988 275 I CA -0.327 60.919 61.300 -0.090 0.000 1.265 275 I CB 1.438 39.323 38.000 -0.192 0.000 1.388 275 I HN 0.371 nan 8.210 nan 0.000 0.480 276 T N 5.449 119.954 114.554 -0.082 0.000 2.788 276 T HA 0.399 4.749 4.350 0.000 0.000 0.296 276 T C -0.662 174.012 174.700 -0.044 0.000 1.009 276 T CA -0.397 61.708 62.100 0.008 0.000 0.949 276 T CB 0.111 68.990 68.868 0.017 0.000 0.946 276 T HN 0.121 nan 8.240 nan 0.000 0.453 277 Y N 2.395 122.705 120.300 0.016 0.000 2.359 277 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 277 Y C 0.952 176.872 175.900 0.033 0.000 1.058 277 Y CA -0.640 57.473 58.100 0.022 0.000 1.244 277 Y CB 0.615 39.086 38.460 0.018 0.000 1.187 277 Y HN 0.343 nan 8.280 nan 0.000 0.510 278 K N 2.115 122.612 120.400 0.161 0.000 2.240 278 K HA 0.509 4.829 4.320 0.000 0.000 0.271 278 K C 0.585 177.281 176.600 0.160 0.000 1.018 278 K CA -0.267 56.099 56.287 0.132 0.000 0.874 278 K CB 1.476 34.037 32.500 0.101 0.000 1.098 278 K HN 0.847 nan 8.250 nan 0.000 0.458 279 A N 2.506 125.395 122.820 0.116 0.000 1.877 279 A HA -0.072 4.248 4.320 0.000 0.000 0.216 279 A C 0.720 178.336 177.584 0.054 0.000 1.186 279 A CA 1.141 53.224 52.037 0.077 0.000 0.620 279 A CB -0.067 18.953 19.000 0.034 0.000 0.822 279 A HN 0.601 nan 8.150 nan 0.000 0.443 280 S N 0.725 116.466 115.700 0.068 0.000 2.488 280 S HA 0.186 4.656 4.470 0.000 0.000 0.278 280 S C -0.390 174.322 174.600 0.185 0.000 1.259 280 S CA -0.151 58.083 58.200 0.055 0.000 1.061 280 S CB -0.287 62.948 63.200 0.058 0.000 0.910 280 S HN 0.553 nan 8.310 nan 0.000 0.491 281 H N 3.260 122.356 119.070 0.044 0.000 3.014 281 H HA 0.158 4.714 4.556 0.000 0.000 0.266 281 H C -0.291 175.084 175.328 0.079 0.000 1.455 281 H CA -0.755 55.326 56.048 0.055 0.000 1.402 281 H CB -0.147 29.638 29.762 0.039 0.000 1.626 281 H HN 0.378 nan 8.280 nan 0.000 0.520 282 N N 4.159 122.981 118.700 0.203 0.000 2.521 282 N HA 0.149 4.889 4.740 0.000 0.000 0.236 282 N C -0.303 175.319 175.510 0.186 0.000 1.067 282 N CA -0.091 53.053 53.050 0.156 0.000 0.939 282 N CB 0.948 39.503 38.487 0.114 0.000 1.201 282 N HN 0.533 nan 8.380 nan 0.000 0.511 283 I N 1.076 121.769 120.570 0.204 0.000 2.291 283 I HA 0.226 4.396 4.170 0.000 0.000 0.290 283 I C 1.281 177.514 176.117 0.193 0.000 1.050 283 I CA -0.796 60.663 61.300 0.266 0.000 1.245 283 I CB 0.818 39.011 38.000 0.322 0.000 1.405 283 I HN 0.297 nan 8.210 nan 0.000 0.478 284 G N 7.561 116.454 108.800 0.156 0.000 2.491 284 G HA2 0.321 4.281 3.960 0.000 0.000 0.238 284 G HA3 0.321 4.281 3.960 0.000 0.000 0.238 284 G C -0.165 174.798 174.900 0.106 0.000 1.277 284 G CA -0.329 44.834 45.100 0.103 0.000 0.851 284 G HN 0.460 nan 8.290 nan 0.000 0.573 285 I N 1.737 122.361 120.570 0.090 0.000 2.390 285 I HA 0.317 4.487 4.170 0.000 0.000 0.283 285 I C 0.737 176.896 176.117 0.070 0.000 1.016 285 I CA -1.328 60.027 61.300 0.092 0.000 1.151 285 I CB 0.653 38.705 38.000 0.087 0.000 1.293 285 I HN 0.555 nan 8.210 nan 0.000 0.458 286 A N 8.710 131.566 122.820 0.060 0.000 2.522 286 A HA 0.488 4.808 4.320 0.000 0.000 0.256 286 A C 0.261 177.878 177.584 0.055 0.000 1.086 286 A CA 0.031 52.097 52.037 0.050 0.000 0.763 286 A CB 0.018 19.037 19.000 0.032 0.000 1.024 286 A HN 0.808 nan 8.150 nan 0.000 0.502 287 M N 1.827 121.460 119.600 0.056 0.000 2.393 287 M HA 0.563 5.043 4.480 0.000 0.000 0.299 287 M C -1.083 175.247 176.300 0.050 0.000 1.103 287 M CA -0.738 54.592 55.300 0.051 0.000 0.910 287 M CB 1.908 34.534 32.600 0.043 0.000 1.659 287 M HN 0.435 nan 8.290 nan 0.000 0.445 288 D N 3.102 123.530 120.400 0.046 0.000 2.339 288 D HA 0.430 5.070 4.640 0.000 0.000 0.256 288 D C -0.516 175.806 176.300 0.037 0.000 1.214 288 D CA 0.637 54.664 54.000 0.045 0.000 0.877 288 D CB 1.024 41.849 40.800 0.041 0.000 1.111 288 D HN 0.826 nan 8.370 nan 0.000 0.478 289 T N 0.037 114.614 114.554 0.038 0.000 2.888 289 T HA 0.365 4.715 4.350 0.000 0.000 0.288 289 T C 0.886 175.607 174.700 0.035 0.000 1.063 289 T CA -0.795 61.319 62.100 0.023 0.000 1.010 289 T CB 1.249 70.115 68.868 -0.003 0.000 1.214 289 T HN 0.326 nan 8.240 nan 0.000 0.533 290 E N 0.075 120.290 120.200 0.025 0.000 2.418 290 E HA -0.063 4.287 4.350 0.000 0.000 0.197 290 E C 1.188 177.821 176.600 0.055 0.000 1.026 290 E CA 0.462 56.884 56.400 0.037 0.000 0.862 290 E CB 0.081 29.796 29.700 0.025 0.000 0.799 290 E HN 0.469 nan 8.360 nan 0.000 0.518 291 Q N 0.155 119.977 119.800 0.037 0.000 2.246 291 Q HA 0.197 4.537 4.340 0.000 0.000 0.202 291 Q C 0.867 176.923 176.000 0.093 0.000 0.883 291 Q CA 0.470 56.304 55.803 0.052 0.000 0.952 291 Q CB 1.073 29.785 28.738 -0.043 0.000 1.078 291 Q HN 0.242 nan 8.270 nan 0.000 0.493 292 G N 1.225 110.100 108.800 0.125 0.000 2.548 292 G HA2 -0.224 3.736 3.960 0.000 0.000 0.208 292 G HA3 -0.224 3.736 3.960 0.000 0.000 0.208 292 G C -1.084 173.899 174.900 0.139 0.000 1.308 292 G CA -0.498 44.702 45.100 0.166 0.000 0.924 292 G HN 0.251 nan 8.290 nan 0.000 0.540 293 L N 0.589 121.905 121.223 0.156 0.000 2.380 293 L HA 0.846 5.186 4.340 0.000 0.000 0.273 293 L C 0.307 177.315 176.870 0.230 0.000 1.138 293 L CA -0.138 54.785 54.840 0.139 0.000 0.832 293 L CB 0.829 42.944 42.059 0.094 0.000 1.124 293 L HN 0.865 nan 8.230 nan 0.000 0.454 294 I N 4.103 124.772 120.570 0.164 0.000 2.894 294 I HA 0.486 4.656 4.170 0.000 0.000 0.302 294 I C -1.383 174.801 176.117 0.111 0.000 1.188 294 I CA -0.735 60.678 61.300 0.187 0.000 1.014 294 I CB 2.364 40.403 38.000 0.064 0.000 1.242 294 I HN 0.285 nan 8.210 nan 0.000 0.430 295 V N 7.264 127.247 119.914 0.115 0.000 2.320 295 V HA 0.404 4.524 4.120 0.000 0.000 0.268 295 V C -2.310 173.825 176.094 0.068 0.000 1.021 295 V CA -0.995 61.352 62.300 0.078 0.000 0.813 295 V CB 0.586 32.449 31.823 0.068 0.000 1.054 295 V HN 0.560 nan 8.190 nan 0.000 0.444 296 P HA 0.505 nan 4.420 nan 0.000 0.284 296 P C -1.178 176.155 177.300 0.056 0.000 1.287 296 P CA -0.581 62.546 63.100 0.045 0.000 0.824 296 P CB 1.641 33.356 31.700 0.026 0.000 1.180 297 N N -2.074 116.659 118.700 0.056 0.000 2.262 297 N HA 0.429 5.169 4.740 0.000 0.000 0.295 297 N C -1.320 174.228 175.510 0.063 0.000 1.161 297 N CA -1.024 52.070 53.050 0.073 0.000 0.767 297 N CB 1.207 39.745 38.487 0.086 0.000 1.499 297 N HN -0.050 nan 8.380 nan 0.000 0.476 298 V N 1.553 121.512 119.914 0.076 0.000 2.408 298 V HA 0.214 4.334 4.120 0.000 0.000 0.267 298 V C 0.206 176.341 176.094 0.068 0.000 1.047 298 V CA -0.626 61.709 62.300 0.058 0.000 0.937 298 V CB 0.320 32.180 31.823 0.061 0.000 0.999 298 V HN 0.585 nan 8.190 nan 0.000 0.472 299 K N 4.038 124.466 120.400 0.047 0.000 2.326 299 K HA 0.168 4.488 4.320 0.000 0.000 0.275 299 K C 0.693 177.318 176.600 0.042 0.000 1.018 299 K CA -0.089 56.227 56.287 0.047 0.000 0.962 299 K CB 0.165 32.682 32.500 0.029 0.000 0.953 299 K HN 0.698 nan 8.250 nan 0.000 0.475 300 N N 0.814 119.541 118.700 0.045 0.000 2.714 300 N HA -0.174 4.566 4.740 0.000 0.000 0.252 300 N C 0.822 176.340 175.510 0.013 0.000 1.014 300 N CA 0.467 53.525 53.050 0.014 0.000 0.735 300 N CB -1.332 37.151 38.487 -0.007 0.000 0.924 300 N HN 0.304 nan 8.380 nan 0.000 0.540 301 V N 0.486 120.439 119.914 0.065 0.000 2.546 301 V HA -0.289 3.831 4.120 0.000 0.000 0.254 301 V C 2.568 178.689 176.094 0.045 0.000 1.076 301 V CA 2.361 64.708 62.300 0.077 0.000 1.087 301 V CB -0.196 31.719 31.823 0.152 0.000 0.674 301 V HN 0.595 nan 8.190 nan 0.000 0.470 302 Q N 1.356 121.144 119.800 -0.020 0.000 2.369 302 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 302 Q C 1.617 177.582 176.000 -0.059 0.000 0.963 302 Q CA 1.840 57.595 55.803 -0.080 0.000 0.894 302 Q CB -0.531 27.991 28.738 -0.359 0.000 0.965 302 Q HN 0.812 nan 8.270 nan 0.000 0.475 303 I N -2.697 117.845 120.570 -0.047 0.000 3.877 303 I HA 0.422 4.592 4.170 0.000 0.000 0.332 303 I C 0.081 176.189 176.117 -0.015 0.000 1.525 303 I CA -0.683 60.598 61.300 -0.031 0.000 1.146 303 I CB 0.400 38.380 38.000 -0.034 0.000 1.137 303 I HN -0.171 nan 8.210 nan 0.000 0.424 304 R N 1.209 121.703 120.500 -0.009 0.000 2.711 304 R HA 0.593 4.933 4.340 0.000 0.000 0.284 304 R C -0.074 176.222 176.300 -0.007 0.000 0.968 304 R CA -0.592 55.503 56.100 -0.009 0.000 0.924 304 R CB 2.231 32.522 30.300 -0.015 0.000 1.162 304 R HN 0.410 nan 8.270 nan 0.000 0.465 305 S N 0.891 116.591 115.700 0.001 0.000 2.632 305 S HA 0.194 4.664 4.470 0.000 0.000 0.267 305 S C 1.504 176.084 174.600 -0.034 0.000 1.276 305 S CA -0.702 57.501 58.200 0.006 0.000 0.998 305 S CB 0.705 63.940 63.200 0.059 0.000 0.953 305 S HN 0.592 nan 8.310 nan 0.000 0.547 306 I N 0.102 120.629 120.570 -0.071 0.000 2.315 306 I HA -0.160 4.010 4.170 0.000 0.000 0.251 306 I C 2.035 178.066 176.117 -0.143 0.000 1.125 306 I CA 1.496 62.675 61.300 -0.203 0.000 1.392 306 I CB -0.337 37.441 38.000 -0.370 0.000 1.065 306 I HN 0.734 nan 8.210 nan 0.000 0.424 307 F N 1.549 121.403 119.950 -0.160 0.000 2.128 307 F HA -0.163 4.364 4.527 0.000 0.000 0.295 307 F C 2.389 178.136 175.800 -0.089 0.000 1.100 307 F CA 1.665 59.595 58.000 -0.117 0.000 1.260 307 F CB -0.333 38.621 39.000 -0.077 0.000 1.009 307 F HN 0.001 nan 8.300 nan 0.000 0.476 308 E N 0.363 120.428 120.200 -0.224 0.000 2.110 308 E HA -0.186 4.164 4.350 0.000 0.000 0.193 308 E C 2.310 178.746 176.600 -0.275 0.000 0.988 308 E CA 1.551 57.766 56.400 -0.309 0.000 0.804 308 E CB -0.223 29.417 29.700 -0.100 0.000 0.745 308 E HN 0.485 nan 8.360 nan 0.000 0.458 309 I N 0.927 121.384 120.570 -0.188 0.000 2.179 309 I HA -0.276 3.894 4.170 0.000 0.000 0.242 309 I C 2.515 178.528 176.117 -0.174 0.000 1.088 309 I CA 0.945 62.162 61.300 -0.138 0.000 1.357 309 I CB -0.293 37.653 38.000 -0.091 0.000 1.051 309 I HN 0.093 nan 8.210 nan 0.000 0.409 310 A N 0.397 123.076 122.820 -0.234 0.000 1.883 310 A HA -0.250 4.070 4.320 0.000 0.000 0.217 310 A C 2.388 179.829 177.584 -0.239 0.000 1.186 310 A CA 2.649 54.559 52.037 -0.212 0.000 0.624 310 A CB -1.250 17.635 19.000 -0.192 0.000 0.822 310 A HN 0.401 nan 8.150 nan 0.000 0.444 311 T N -0.487 113.827 114.554 -0.400 0.000 2.699 311 T HA -0.176 4.174 4.350 0.000 0.000 0.268 311 T C 1.917 176.496 174.700 -0.202 0.000 1.036 311 T CA 1.879 63.764 62.100 -0.359 0.000 1.147 311 T CB -0.243 68.321 68.868 -0.506 0.000 0.862 311 T HN 0.629 nan 8.240 nan 0.000 0.446 312 E N 0.730 120.828 120.200 -0.171 0.000 2.152 312 E HA 0.060 4.410 4.350 0.000 0.000 0.192 312 E C 1.995 178.555 176.600 -0.067 0.000 0.983 312 E CA 0.634 56.974 56.400 -0.100 0.000 0.818 312 E CB -0.541 29.112 29.700 -0.078 0.000 0.758 312 E HN 0.420 nan 8.360 nan 0.000 0.467 313 L N 0.234 121.416 121.223 -0.068 0.000 2.044 313 L HA -0.126 4.214 4.340 0.000 0.000 0.205 313 L C 2.100 178.950 176.870 -0.034 0.000 1.075 313 L CA 1.308 56.128 54.840 -0.033 0.000 0.747 313 L CB -0.362 41.679 42.059 -0.030 0.000 0.903 313 L HN 0.276 nan 8.230 nan 0.000 0.435 314 N N -0.519 118.146 118.700 -0.058 0.000 2.069 314 N HA -0.278 4.462 4.740 0.000 0.000 0.191 314 N C 1.941 177.424 175.510 -0.044 0.000 1.031 314 N CA 1.240 54.261 53.050 -0.049 0.000 0.852 314 N CB -0.055 38.389 38.487 -0.072 0.000 1.018 314 N HN 0.257 nan 8.380 nan 0.000 0.423 315 R N 1.201 121.667 120.500 -0.056 0.000 2.083 315 R HA -0.090 4.251 4.340 0.000 0.000 0.237 315 R C 2.237 178.518 176.300 -0.032 0.000 1.137 315 R CA 1.059 57.131 56.100 -0.046 0.000 0.951 315 R CB -0.208 30.061 30.300 -0.053 0.000 0.851 315 R HN 0.218 nan 8.270 nan 0.000 0.434 316 L N 0.348 121.556 121.223 -0.026 0.000 2.093 316 L HA -0.169 4.171 4.340 0.000 0.000 0.208 316 L C 2.590 179.453 176.870 -0.011 0.000 1.085 316 L CA 1.275 56.106 54.840 -0.015 0.000 0.755 316 L CB -0.427 41.629 42.059 -0.004 0.000 0.904 316 L HN 0.287 nan 8.230 nan 0.000 0.435 317 Q N 0.148 119.944 119.800 -0.007 0.000 2.135 317 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 317 Q C 2.219 178.215 176.000 -0.007 0.000 0.981 317 Q CA 1.673 57.476 55.803 -0.001 0.000 0.856 317 Q CB -0.054 28.688 28.738 0.007 0.000 0.902 317 Q HN 0.442 nan 8.270 nan 0.000 0.425 318 K N 0.216 120.607 120.400 -0.014 0.000 2.031 318 K HA -0.065 4.255 4.320 0.000 0.000 0.205 318 K C 2.089 178.676 176.600 -0.021 0.000 1.049 318 K CA 0.835 57.112 56.287 -0.016 0.000 0.939 318 K CB -0.021 32.467 32.500 -0.020 0.000 0.717 318 K HN 0.133 nan 8.250 nan 0.000 0.438 319 L N 0.072 121.280 121.223 -0.026 0.000 2.017 319 L HA -0.154 4.186 4.340 0.000 0.000 0.208 319 L C 2.561 179.407 176.870 -0.040 0.000 1.073 319 L CA 1.551 56.371 54.840 -0.033 0.000 0.745 319 L CB -1.063 40.976 42.059 -0.034 0.000 0.894 319 L HN 0.373 nan 8.230 nan 0.000 0.432 320 G N 0.095 108.874 108.800 -0.035 0.000 2.491 320 G HA2 -0.350 3.611 3.960 0.000 0.000 0.218 320 G HA3 -0.350 3.611 3.960 0.000 0.000 0.218 320 G C 1.703 176.580 174.900 -0.038 0.000 1.180 320 G CA 1.226 46.302 45.100 -0.040 0.000 0.774 320 G HN 0.513 nan 8.290 nan 0.000 0.562 321 S N 0.115 115.802 115.700 -0.022 0.000 2.603 321 S HA 0.424 4.894 4.470 0.000 0.000 0.229 321 S C 1.816 176.403 174.600 -0.021 0.000 0.972 321 S CA 1.125 59.316 58.200 -0.015 0.000 0.935 321 S CB 0.094 63.292 63.200 -0.004 0.000 0.769 321 S HN 0.702 nan 8.310 nan 0.000 0.536 322 A N 0.074 122.876 122.820 -0.030 0.000 2.469 322 A HA 0.680 5.000 4.320 0.000 0.000 0.245 322 A C 1.415 178.971 177.584 -0.047 0.000 1.221 322 A CA 0.145 52.163 52.037 -0.031 0.000 0.946 322 A CB -0.492 18.492 19.000 -0.026 0.000 1.049 322 A HN 1.433 nan 8.150 nan 0.000 0.529 323 G N -0.344 108.416 108.800 -0.067 0.000 2.198 323 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 323 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 323 G C 0.295 175.135 174.900 -0.101 0.000 1.042 323 G CA 0.550 45.590 45.100 -0.101 0.000 0.791 323 G HN 0.388 nan 8.290 nan 0.000 0.502 324 Q N -0.817 118.934 119.800 -0.082 0.000 2.139 324 Q HA 0.305 4.645 4.340 0.000 0.000 0.219 324 Q C 1.368 177.328 176.000 -0.066 0.000 0.805 324 Q CA -0.142 55.620 55.803 -0.068 0.000 1.024 324 Q CB 0.458 29.168 28.738 -0.047 0.000 1.163 324 Q HN 0.664 nan 8.270 nan 0.000 0.485 325 L N 2.428 123.603 121.223 -0.080 0.000 2.578 325 L HA -0.009 4.331 4.340 0.000 0.000 0.279 325 L C 0.959 177.791 176.870 -0.063 0.000 1.227 325 L CA 0.213 55.013 54.840 -0.067 0.000 0.900 325 L CB 0.051 42.066 42.059 -0.074 0.000 1.144 325 L HN 0.092 nan 8.230 nan 0.000 0.496 326 S N 0.829 116.505 115.700 -0.039 0.000 2.669 326 S HA 0.241 4.711 4.470 0.000 0.000 0.270 326 S C 1.131 175.722 174.600 -0.016 0.000 1.225 326 S CA -0.454 57.729 58.200 -0.028 0.000 0.991 326 S CB 1.402 64.591 63.200 -0.018 0.000 0.987 326 S HN 0.629 nan 8.310 nan 0.000 0.552 327 T N 1.450 116.001 114.554 -0.006 0.000 2.699 327 T HA -0.171 4.179 4.350 0.000 0.000 0.268 327 T C 1.752 176.460 174.700 0.014 0.000 1.036 327 T CA 1.741 63.847 62.100 0.009 0.000 1.147 327 T CB -0.785 68.090 68.868 0.012 0.000 0.862 327 T HN 0.744 nan 8.240 nan 0.000 0.446 328 N N 0.758 119.463 118.700 0.009 0.000 2.166 328 N HA -0.155 4.585 4.740 0.000 0.000 0.186 328 N C 1.171 176.690 175.510 0.014 0.000 1.019 328 N CA 1.206 54.263 53.050 0.012 0.000 0.856 328 N CB -0.070 38.421 38.487 0.007 0.000 0.993 328 N HN 0.343 nan 8.380 nan 0.000 0.426 329 D N 0.600 121.004 120.400 0.008 0.000 2.218 329 D HA -0.109 4.531 4.640 0.000 0.000 0.204 329 D C 1.683 177.997 176.300 0.023 0.000 0.976 329 D CA 0.480 54.487 54.000 0.011 0.000 0.853 329 D CB 0.084 40.884 40.800 -0.000 0.000 0.939 329 D HN 0.263 nan 8.370 nan 0.000 0.481 330 L N 0.634 121.872 121.223 0.025 0.000 2.375 330 L HA 0.162 4.502 4.340 0.000 0.000 0.215 330 L C 1.267 178.166 176.870 0.049 0.000 1.108 330 L CA 0.476 55.342 54.840 0.042 0.000 0.830 330 L CB -0.418 41.671 42.059 0.050 0.000 0.959 330 L HN 0.062 nan 8.230 nan 0.000 0.457 331 I N -4.490 116.105 120.570 0.041 0.000 3.062 331 I HA 0.655 4.825 4.170 0.000 0.000 0.318 331 I C 1.386 177.530 176.117 0.044 0.000 1.026 331 I CA -0.278 61.047 61.300 0.041 0.000 1.096 331 I CB 0.657 38.678 38.000 0.035 0.000 1.348 331 I HN 0.155 nan 8.210 nan 0.000 0.543 332 G N 1.397 110.224 108.800 0.044 0.000 2.184 332 G HA2 -0.197 3.763 3.960 0.000 0.000 0.264 332 G HA3 -0.197 3.763 3.960 0.000 0.000 0.264 332 G C 0.602 175.540 174.900 0.062 0.000 0.975 332 G CA 0.000 45.130 45.100 0.049 0.000 0.642 332 G HN 1.367 nan 8.290 nan 0.000 0.536 333 G N -0.229 108.609 108.800 0.064 0.000 2.321 333 G HA2 0.471 4.431 3.960 0.000 0.000 0.237 333 G HA3 0.471 4.431 3.960 0.000 0.000 0.237 333 G C 1.098 176.053 174.900 0.090 0.000 1.282 333 G CA 1.161 46.310 45.100 0.081 0.000 0.886 333 G HN 1.378 nan 8.290 nan 0.000 0.528 334 T N -1.023 113.610 114.554 0.132 0.000 2.985 334 T HA 0.413 4.763 4.350 0.000 0.000 0.254 334 T C 0.030 174.861 174.700 0.219 0.000 1.021 334 T CA -0.054 62.132 62.100 0.143 0.000 0.957 334 T CB 0.136 69.090 68.868 0.144 0.000 1.047 334 T HN 0.623 nan 8.240 nan 0.000 0.511 335 F N 0.740 120.703 119.950 0.021 0.000 2.725 335 F HA 0.517 5.045 4.527 0.000 0.000 0.309 335 F C -2.019 173.813 175.800 0.054 0.000 1.132 335 F CA -0.442 57.565 58.000 0.011 0.000 0.957 335 F CB 1.513 40.506 39.000 -0.012 0.000 1.286 335 F HN -0.052 nan 8.300 nan 0.000 0.440 336 T N 5.256 119.480 114.554 -0.550 0.000 2.916 336 T HA 0.592 4.942 4.350 0.000 0.000 0.298 336 T C -1.161 173.388 174.700 -0.252 0.000 1.031 336 T CA -0.600 61.371 62.100 -0.214 0.000 0.993 336 T CB 1.739 70.517 68.868 -0.150 0.000 1.045 336 T HN 0.531 nan 8.240 nan 0.000 0.454 337 L N 2.118 123.358 121.223 0.028 0.000 2.309 337 L HA 0.657 4.997 4.340 0.000 0.000 0.282 337 L C 0.299 177.194 176.870 0.041 0.000 1.036 337 L CA -0.711 54.169 54.840 0.067 0.000 0.806 337 L CB 1.764 43.973 42.059 0.250 0.000 1.220 337 L HN 0.584 nan 8.230 nan 0.000 0.429 338 S N 2.268 117.961 115.700 -0.011 0.000 2.622 338 S HA 0.182 4.652 4.470 0.000 0.000 0.283 338 S C 0.018 174.627 174.600 0.015 0.000 1.197 338 S CA -0.712 57.488 58.200 0.001 0.000 1.146 338 S CB 0.099 63.277 63.200 -0.036 0.000 1.007 338 S HN 0.594 nan 8.310 nan 0.000 0.478 339 N N 4.625 123.373 118.700 0.080 0.000 3.243 339 N HA 0.060 4.800 4.740 0.000 0.000 0.310 339 N C 0.959 176.507 175.510 0.064 0.000 1.313 339 N CA -0.285 52.831 53.050 0.109 0.000 1.204 339 N CB -0.476 38.130 38.487 0.198 0.000 1.483 339 N HN 0.677 nan 8.380 nan 0.000 0.553 340 I N 0.150 120.733 120.570 0.021 0.000 2.502 340 I HA -0.102 4.068 4.170 0.000 0.000 0.258 340 I C 1.870 177.992 176.117 0.008 0.000 1.172 340 I CA 0.960 62.265 61.300 0.008 0.000 1.430 340 I CB -0.534 37.457 38.000 -0.015 0.000 1.086 340 I HN 0.423 nan 8.210 nan 0.000 0.440 341 G N -0.750 108.057 108.800 0.011 0.000 2.509 341 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 341 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 341 G C 1.657 176.569 174.900 0.020 0.000 1.124 341 G CA 0.777 45.876 45.100 -0.001 0.000 0.776 341 G HN 0.568 nan 8.290 nan 0.000 0.547 342 S N 0.089 115.819 115.700 0.050 0.000 2.442 342 S HA 0.015 4.485 4.470 0.000 0.000 0.236 342 S C 2.048 176.669 174.600 0.035 0.000 1.007 342 S CA 0.954 59.188 58.200 0.056 0.000 0.965 342 S CB -0.176 63.068 63.200 0.074 0.000 0.773 342 S HN 0.393 nan 8.310 nan 0.000 0.504 343 I N 0.412 120.995 120.570 0.023 0.000 3.300 343 I HA 0.429 4.599 4.170 0.000 0.000 0.279 343 I C 1.356 177.473 176.117 0.001 0.000 1.172 343 I CA 0.479 61.788 61.300 0.014 0.000 1.431 343 I CB 0.441 38.450 38.000 0.014 0.000 1.240 343 I HN 0.527 nan 8.210 nan 0.000 0.453 344 G N -0.340 108.455 108.800 -0.009 0.000 2.315 344 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 344 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 344 G C -0.945 173.932 174.900 -0.039 0.000 1.300 344 G CA -0.057 45.029 45.100 -0.024 0.000 0.843 344 G HN 0.510 nan 8.290 nan 0.000 0.527 345 G N -2.334 106.433 108.800 -0.055 0.000 2.484 345 G HA2 0.547 4.507 3.960 0.000 0.000 0.685 345 G HA3 0.547 4.507 3.960 0.000 0.000 0.685 345 G C 0.319 175.147 174.900 -0.119 0.000 1.294 345 G CA 0.670 45.728 45.100 -0.070 0.000 0.879 345 G HN 2.095 nan 8.290 nan 0.000 0.646 346 T N -1.868 112.599 114.554 -0.146 0.000 3.610 346 T HA 0.511 4.861 4.350 0.000 0.000 0.209 346 T C 0.868 175.371 174.700 -0.328 0.000 0.889 346 T CA 0.682 62.609 62.100 -0.289 0.000 1.469 346 T CB 0.143 68.819 68.868 -0.320 0.000 1.557 346 T HN 0.694 nan 8.240 nan 0.000 0.431 347 Y N 1.796 122.045 120.300 -0.085 0.000 2.432 347 Y HA 0.770 5.320 4.550 0.000 0.000 0.322 347 Y C 0.590 176.431 175.900 -0.098 0.000 1.246 347 Y CA -0.753 57.284 58.100 -0.104 0.000 1.268 347 Y CB 1.122 39.522 38.460 -0.101 0.000 1.276 347 Y HN 0.834 nan 8.280 nan 0.000 0.499 348 A N 1.225 124.091 122.820 0.078 0.000 2.593 348 A HA 0.674 4.994 4.320 0.000 0.000 0.290 348 A C -1.463 176.101 177.584 -0.034 0.000 1.126 348 A CA -0.943 51.091 52.037 -0.005 0.000 0.695 348 A CB 2.003 20.978 19.000 -0.041 0.000 1.290 348 A HN 0.505 nan 8.150 nan 0.000 0.414 349 K N 2.015 122.388 120.400 -0.046 0.000 2.592 349 K HA 0.362 4.682 4.320 0.000 0.000 0.212 349 K C -2.690 173.877 176.600 -0.054 0.000 1.013 349 K CA -1.421 54.832 56.287 -0.057 0.000 1.034 349 K CB 0.848 33.307 32.500 -0.068 0.000 1.292 349 K HN 0.618 nan 8.250 nan 0.000 0.521 350 P HA 0.135 nan 4.420 nan 0.000 0.275 350 P C -0.337 176.972 177.300 0.015 0.000 1.228 350 P CA -0.496 62.586 63.100 -0.030 0.000 0.786 350 P CB 1.147 32.817 31.700 -0.049 0.000 0.927 351 V N 3.949 123.870 119.914 0.012 0.000 2.439 351 V HA 0.218 4.338 4.120 0.000 0.000 0.282 351 V C 0.945 177.132 176.094 0.156 0.000 1.039 351 V CA -0.751 61.596 62.300 0.079 0.000 0.913 351 V CB 0.919 32.734 31.823 -0.014 0.000 0.983 351 V HN 0.415 nan 8.190 nan 0.000 0.460 352 I N 4.967 125.734 120.570 0.329 0.000 2.692 352 I HA 0.035 4.205 4.170 0.000 0.000 0.284 352 I C -0.194 175.959 176.117 0.059 0.000 1.159 352 I CA -0.074 61.272 61.300 0.076 0.000 1.423 352 I CB 0.363 38.292 38.000 -0.118 0.000 1.380 352 I HN 0.284 nan 8.210 nan 0.000 0.580 353 L N 9.068 130.290 121.223 -0.002 0.000 2.270 353 L HA 0.390 4.730 4.340 0.000 0.000 0.286 353 L C -2.057 174.809 176.870 -0.006 0.000 1.059 353 L CA -2.193 52.646 54.840 -0.000 0.000 0.839 353 L CB -0.269 41.785 42.059 -0.009 0.000 1.221 353 L HN 0.270 nan 8.230 nan 0.000 0.431 354 P HA 0.073 nan 4.420 nan 0.000 0.267 354 P C -1.930 175.370 177.300 -0.001 0.000 1.201 354 P CA -0.605 62.492 63.100 -0.005 0.000 0.775 354 P CB 0.013 31.714 31.700 0.001 0.000 0.854 355 P HA 0.133 nan 4.420 nan 0.000 0.258 355 P C -0.110 177.179 177.300 -0.018 0.000 1.416 355 P CA 0.143 63.237 63.100 -0.010 0.000 0.927 355 P CB 0.326 32.023 31.700 -0.005 0.000 1.444 356 E N 0.111 120.302 120.200 -0.015 0.000 2.470 356 E HA 0.102 4.452 4.350 0.000 0.000 0.258 356 E C 1.020 177.587 176.600 -0.055 0.000 1.295 356 E CA 0.164 56.550 56.400 -0.023 0.000 1.032 356 E CB 0.671 30.357 29.700 -0.025 0.000 0.980 356 E HN -0.017 nan 8.360 nan 0.000 0.500 357 V N -3.811 116.064 119.914 -0.065 0.000 3.400 357 V HA 0.591 4.711 4.120 0.000 0.000 0.281 357 V C -0.046 175.985 176.094 -0.105 0.000 1.617 357 V CA 0.171 62.415 62.300 -0.093 0.000 1.044 357 V CB 0.304 32.073 31.823 -0.090 0.000 0.858 357 V HN 0.558 nan 8.190 nan 0.000 0.425 358 A N 0.281 123.038 122.820 -0.105 0.000 2.594 358 A HA 0.936 5.256 4.320 0.000 0.000 0.295 358 A C -1.518 175.855 177.584 -0.352 0.000 1.071 358 A CA -0.437 51.517 52.037 -0.137 0.000 0.685 358 A CB 2.495 21.471 19.000 -0.040 0.000 1.285 358 A HN 0.867 nan 8.150 nan 0.000 0.405 359 I N 0.105 120.528 120.570 -0.244 0.000 2.841 359 I HA 0.727 4.897 4.170 0.000 0.000 0.298 359 I C -0.298 175.775 176.117 -0.075 0.000 1.304 359 I CA -0.266 60.853 61.300 -0.302 0.000 1.019 359 I CB 2.297 40.195 38.000 -0.170 0.000 1.282 359 I HN 1.012 nan 8.210 nan 0.000 0.432 360 G N 4.881 113.567 108.800 -0.191 0.000 2.617 360 G HA2 0.803 4.763 3.960 0.000 0.000 0.306 360 G HA3 0.803 4.763 3.960 0.000 0.000 0.306 360 G C -1.679 172.954 174.900 -0.445 0.000 1.360 360 G CA -0.478 44.300 45.100 -0.537 0.000 0.983 360 G HN 0.831 nan 8.290 nan 0.000 0.496 361 A N 1.586 124.137 122.820 -0.448 0.000 2.350 361 A HA 0.862 5.182 4.320 0.000 0.000 0.324 361 A C -0.579 176.820 177.584 -0.308 0.000 1.118 361 A CA -0.591 51.282 52.037 -0.273 0.000 0.783 361 A CB 1.084 19.980 19.000 -0.174 0.000 1.236 361 A HN 0.725 nan 8.150 nan 0.000 0.457 362 L N 2.212 123.323 121.223 -0.187 0.000 2.341 362 L HA 0.669 5.009 4.340 0.000 0.000 0.278 362 L C 0.889 177.694 176.870 -0.108 0.000 1.005 362 L CA -0.685 54.056 54.840 -0.167 0.000 0.818 362 L CB 1.813 43.809 42.059 -0.105 0.000 1.259 362 L HN 0.825 nan 8.230 nan 0.000 0.418 363 G N 1.022 109.736 108.800 -0.144 0.000 2.525 363 G HA2 0.401 4.361 3.960 0.000 0.000 0.287 363 G HA3 0.401 4.361 3.960 0.000 0.000 0.287 363 G C -0.401 174.435 174.900 -0.107 0.000 1.350 363 G CA -0.404 44.613 45.100 -0.138 0.000 1.039 363 G HN 0.463 nan 8.290 nan 0.000 0.513 364 T N 0.854 115.344 114.554 -0.106 0.000 2.814 364 T HA 0.249 4.599 4.350 0.000 0.000 0.297 364 T C 0.697 175.326 174.700 -0.119 0.000 0.956 364 T CA 0.116 62.163 62.100 -0.088 0.000 1.123 364 T CB 0.429 69.255 68.868 -0.070 0.000 0.902 364 T HN 0.253 nan 8.240 nan 0.000 0.528 365 I N 3.836 124.326 120.570 -0.134 0.000 2.598 365 I HA 0.190 4.360 4.170 0.000 0.000 0.284 365 I C 0.668 176.713 176.117 -0.121 0.000 1.140 365 I CA 0.448 61.651 61.300 -0.163 0.000 1.420 365 I CB 0.156 37.995 38.000 -0.268 0.000 1.387 365 I HN 0.358 nan 8.210 nan 0.000 0.553 366 K N 5.094 125.428 120.400 -0.110 0.000 2.535 366 K HA 0.649 4.969 4.320 0.000 0.000 0.251 366 K C -1.178 175.374 176.600 -0.081 0.000 0.942 366 K CA -0.718 55.516 56.287 -0.088 0.000 0.798 366 K CB 1.964 34.405 32.500 -0.098 0.000 1.267 366 K HN 0.669 nan 8.250 nan 0.000 0.434 367 A N 5.092 127.873 122.820 -0.065 0.000 2.404 367 A HA 0.513 4.833 4.320 0.000 0.000 0.273 367 A C -0.728 176.817 177.584 -0.065 0.000 1.144 367 A CA -0.211 51.790 52.037 -0.060 0.000 0.806 367 A CB -0.097 18.874 19.000 -0.047 0.000 1.080 367 A HN 0.628 nan 8.150 nan 0.000 0.509 368 L N 3.108 124.288 121.223 -0.072 0.000 2.371 368 L HA 0.458 4.798 4.340 0.000 0.000 0.262 368 L C -2.526 174.287 176.870 -0.095 0.000 1.006 368 L CA -2.418 52.374 54.840 -0.080 0.000 0.818 368 L CB 2.496 44.505 42.059 -0.083 0.000 1.354 368 L HN 0.369 nan 8.230 nan 0.000 0.415 369 P HA 0.174 nan 4.420 nan 0.000 0.265 369 P C -1.142 176.025 177.300 -0.222 0.000 1.222 369 P CA -0.079 62.921 63.100 -0.166 0.000 0.767 369 P CB 0.388 31.977 31.700 -0.184 0.000 0.801 370 R N 2.781 123.154 120.500 -0.213 0.000 2.744 370 R HA 0.464 4.804 4.340 0.000 0.000 0.279 370 R C -0.430 175.749 176.300 -0.201 0.000 0.977 370 R CA -0.971 55.002 56.100 -0.211 0.000 0.906 370 R CB 0.825 31.073 30.300 -0.085 0.000 1.197 370 R HN 0.274 nan 8.270 nan 0.000 0.463 371 F N 2.483 122.430 119.950 -0.006 0.000 2.484 371 F HA 0.096 4.623 4.527 0.000 0.000 0.360 371 F C 1.636 177.433 175.800 -0.005 0.000 1.101 371 F CA -0.092 57.906 58.000 -0.004 0.000 1.251 371 F CB 0.338 39.337 39.000 -0.001 0.000 1.132 371 F HN 0.456 nan 8.300 nan 0.000 0.570 372 N N 2.431 121.256 118.700 0.208 0.000 2.431 372 N HA 0.071 4.811 4.740 0.000 0.000 0.289 372 N C 0.659 176.227 175.510 0.096 0.000 1.277 372 N CA -0.317 52.800 53.050 0.112 0.000 0.972 372 N CB 0.235 38.765 38.487 0.071 0.000 1.143 372 N HN 0.630 nan 8.380 nan 0.000 0.578 373 E N -0.035 120.199 120.200 0.056 0.000 2.160 373 E HA -0.179 4.172 4.350 0.000 0.000 0.195 373 E C 1.014 177.628 176.600 0.024 0.000 0.991 373 E CA 1.272 57.693 56.400 0.035 0.000 0.810 373 E CB -0.190 29.526 29.700 0.026 0.000 0.742 373 E HN 0.619 nan 8.360 nan 0.000 0.466 374 K N -0.298 120.121 120.400 0.032 0.000 2.487 374 K HA 0.094 4.414 4.320 0.000 0.000 0.192 374 K C 1.144 177.745 176.600 0.002 0.000 1.027 374 K CA 0.493 56.790 56.287 0.017 0.000 1.054 374 K CB 0.437 32.952 32.500 0.025 0.000 0.824 374 K HN 0.225 nan 8.250 nan 0.000 0.510 375 G N 1.560 110.364 108.800 0.007 0.000 2.136 375 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 375 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 375 G C -0.401 174.570 174.900 0.118 0.000 0.989 375 G CA -0.177 44.880 45.100 -0.072 0.000 0.682 375 G HN 0.194 nan 8.290 nan 0.000 0.522 376 E N -0.115 120.195 120.200 0.182 0.000 2.343 376 E HA 0.503 4.853 4.350 0.000 0.000 0.269 376 E C 0.835 177.610 176.600 0.292 0.000 1.047 376 E CA -0.590 55.930 56.400 0.200 0.000 0.874 376 E CB 1.806 31.567 29.700 0.101 0.000 1.033 376 E HN 0.157 nan 8.360 nan 0.000 0.409 377 V N 1.869 121.890 119.914 0.179 0.000 2.775 377 V HA 0.240 4.360 4.120 0.000 0.000 0.299 377 V C 0.615 176.696 176.094 -0.022 0.000 1.062 377 V CA -0.262 62.021 62.300 -0.028 0.000 1.063 377 V CB 0.584 32.345 31.823 -0.104 0.000 0.994 377 V HN 0.951 nan 8.190 nan 0.000 0.483 378 C N 2.005 121.266 119.300 -0.064 0.000 3.293 378 C HA 0.526 4.986 4.460 0.000 0.000 0.362 378 C C -0.497 174.458 174.990 -0.058 0.000 1.539 378 C CA -1.478 57.515 59.018 -0.041 0.000 1.201 378 C CB 1.627 29.360 27.740 -0.012 0.000 1.770 378 C HN 0.787 nan 8.230 nan 0.000 0.440 379 K N 1.303 121.678 120.400 -0.042 0.000 2.262 379 K HA 0.571 4.891 4.320 0.000 0.000 0.288 379 K C -0.093 176.481 176.600 -0.043 0.000 1.090 379 K CA 0.263 56.523 56.287 -0.044 0.000 0.918 379 K CB 0.302 32.782 32.500 -0.032 0.000 1.139 379 K HN 0.929 nan 8.250 nan 0.000 0.462 380 A N 4.378 127.166 122.820 -0.054 0.000 2.317 380 A HA 0.277 4.597 4.320 0.000 0.000 0.327 380 A C -0.608 176.942 177.584 -0.055 0.000 1.178 380 A CA -0.779 51.228 52.037 -0.050 0.000 0.817 380 A CB 0.939 19.908 19.000 -0.052 0.000 1.189 380 A HN 0.640 nan 8.150 nan 0.000 0.489 381 Q N 2.339 122.108 119.800 -0.052 0.000 2.389 381 Q HA 0.278 4.618 4.340 0.000 0.000 0.244 381 Q C -0.669 175.283 176.000 -0.079 0.000 1.056 381 Q CA 0.136 55.900 55.803 -0.065 0.000 0.908 381 Q CB 0.863 29.567 28.738 -0.057 0.000 1.273 381 Q HN 0.545 nan 8.270 nan 0.000 0.471 382 I N 3.128 123.645 120.570 -0.090 0.000 2.377 382 I HA 0.423 4.593 4.170 0.000 0.000 0.293 382 I C 0.031 176.074 176.117 -0.122 0.000 0.987 382 I CA -0.540 60.704 61.300 -0.095 0.000 1.185 382 I CB 1.520 39.467 38.000 -0.088 0.000 1.341 382 I HN 0.489 nan 8.210 nan 0.000 0.455 383 M N 6.274 125.802 119.600 -0.120 0.000 2.465 383 M HA 0.428 4.908 4.480 0.000 0.000 0.316 383 M C -1.197 175.013 176.300 -0.150 0.000 1.121 383 M CA -0.506 54.707 55.300 -0.145 0.000 0.934 383 M CB 2.122 34.638 32.600 -0.140 0.000 1.692 383 M HN 0.486 nan 8.290 nan 0.000 0.444 384 N N 1.892 120.452 118.700 -0.234 0.000 2.498 384 N HA 0.546 5.286 4.740 0.000 0.000 0.287 384 N C -1.327 174.079 175.510 -0.173 0.000 1.097 384 N CA -0.561 52.320 53.050 -0.283 0.000 0.973 384 N CB 2.385 40.407 38.487 -0.774 0.000 1.153 384 N HN 0.379 nan 8.380 nan 0.000 0.472 385 V N 0.909 120.779 119.914 -0.073 0.000 2.864 385 V HA 0.706 4.826 4.120 0.000 0.000 0.314 385 V C -1.031 174.927 176.094 -0.227 0.000 1.073 385 V CA -0.263 61.888 62.300 -0.248 0.000 0.956 385 V CB 1.954 33.582 31.823 -0.325 0.000 1.023 385 V HN 0.700 nan 8.190 nan 0.000 0.435 386 S N 4.718 120.146 115.700 -0.453 0.000 2.619 386 S HA 0.622 5.092 4.470 0.000 0.000 0.280 386 S C -1.618 172.715 174.600 -0.445 0.000 1.150 386 S CA -0.442 57.587 58.200 -0.285 0.000 0.978 386 S CB 1.175 64.305 63.200 -0.117 0.000 1.041 386 S HN 0.735 nan 8.310 nan 0.000 0.485 387 W N 1.249 122.542 121.300 -0.012 0.000 2.639 387 W HA 0.725 5.385 4.660 0.000 0.000 0.347 387 W C 0.106 176.585 176.519 -0.067 0.000 1.067 387 W CA -0.544 56.783 57.345 -0.029 0.000 1.218 387 W CB 1.580 31.066 29.460 0.043 0.000 1.393 387 W HN 0.459 nan 8.180 nan 0.000 0.557 388 S N 1.051 116.863 115.700 0.187 0.000 2.541 388 S HA 0.891 5.361 4.470 0.000 0.000 0.280 388 S C -0.985 173.655 174.600 0.067 0.000 1.112 388 S CA -0.792 57.467 58.200 0.099 0.000 0.925 388 S CB 1.773 65.065 63.200 0.153 0.000 1.067 388 S HN 0.582 nan 8.310 nan 0.000 0.479 389 A N 1.211 124.062 122.820 0.052 0.000 2.539 389 A HA 0.666 4.987 4.320 0.000 0.000 0.296 389 A C -1.374 176.183 177.584 -0.045 0.000 1.073 389 A CA -0.691 51.342 52.037 -0.007 0.000 0.700 389 A CB 1.122 20.139 19.000 0.028 0.000 1.296 389 A HN 0.664 nan 8.150 nan 0.000 0.405 390 D N 0.701 121.043 120.400 -0.098 0.000 2.367 390 D HA 0.024 4.664 4.640 0.000 0.000 0.255 390 D C 0.696 177.015 176.300 0.031 0.000 1.300 390 D CA 0.266 54.220 54.000 -0.076 0.000 0.959 390 D CB 0.137 40.879 40.800 -0.096 0.000 1.064 390 D HN 0.575 nan 8.370 nan 0.000 0.509 391 H N 4.277 123.341 119.070 -0.011 0.000 2.560 391 H HA 0.016 4.572 4.556 0.000 0.000 0.283 391 H C 1.489 176.791 175.328 -0.044 0.000 1.028 391 H CA 0.865 56.903 56.048 -0.017 0.000 1.221 391 H CB 0.354 30.140 29.762 0.040 0.000 1.363 391 H HN 0.453 nan 8.280 nan 0.000 0.594 392 R N -0.207 120.347 120.500 0.090 0.000 2.120 392 R HA -0.068 4.272 4.340 0.000 0.000 0.234 392 R C 1.736 178.044 176.300 0.014 0.000 1.123 392 R CA 1.581 57.692 56.100 0.019 0.000 0.975 392 R CB 0.189 30.488 30.300 -0.002 0.000 0.866 392 R HN 0.351 nan 8.270 nan 0.000 0.446 393 I N -2.943 117.635 120.570 0.013 0.000 4.557 393 I HA 0.293 4.463 4.170 0.000 0.000 0.333 393 I C -0.180 175.929 176.117 -0.013 0.000 1.332 393 I CA 0.189 61.484 61.300 -0.008 0.000 1.240 393 I CB 0.339 38.315 38.000 -0.040 0.000 1.312 393 I HN -0.154 nan 8.210 nan 0.000 0.457 394 I N 3.794 124.356 120.570 -0.012 0.000 2.406 394 I HA 0.297 4.467 4.170 0.000 0.000 0.290 394 I C -0.692 175.344 176.117 -0.134 0.000 0.999 394 I CA -0.485 60.771 61.300 -0.073 0.000 1.124 394 I CB 1.692 39.630 38.000 -0.104 0.000 1.289 394 I HN 0.124 nan 8.210 nan 0.000 0.441 395 D N 3.884 124.183 120.400 -0.168 0.000 2.385 395 D HA 0.337 4.977 4.640 0.000 0.000 0.254 395 D C 1.199 177.219 176.300 -0.467 0.000 1.053 395 D CA -0.742 53.085 54.000 -0.288 0.000 0.992 395 D CB 1.160 41.888 40.800 -0.122 0.000 1.145 395 D HN 0.499 nan 8.370 nan 0.000 0.523 396 G N -0.592 107.817 108.800 -0.652 0.000 2.422 396 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 396 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 396 G C 1.392 176.131 174.900 -0.268 0.000 1.140 396 G CA 0.783 45.522 45.100 -0.601 0.000 0.775 396 G HN 0.631 nan 8.290 nan 0.000 0.545 397 A N 0.413 123.114 122.820 -0.199 0.000 1.933 397 A HA -0.008 4.312 4.320 0.000 0.000 0.218 397 A C 2.523 179.986 177.584 -0.203 0.000 1.175 397 A CA 2.376 54.329 52.037 -0.140 0.000 0.628 397 A CB -0.843 18.116 19.000 -0.068 0.000 0.814 397 A HN 0.283 nan 8.150 nan 0.000 0.444 398 T N -0.472 113.955 114.554 -0.212 0.000 2.708 398 T HA -0.139 4.211 4.350 0.000 0.000 0.266 398 T C 2.002 176.431 174.700 -0.453 0.000 1.037 398 T CA 1.840 63.783 62.100 -0.261 0.000 1.146 398 T CB -0.689 68.089 68.868 -0.151 0.000 0.865 398 T HN 0.562 nan 8.240 nan 0.000 0.435 399 V N 0.696 120.375 119.914 -0.391 0.000 2.427 399 V HA -0.109 4.011 4.120 0.000 0.000 0.248 399 V C 2.461 178.163 176.094 -0.653 0.000 1.051 399 V CA 2.490 64.514 62.300 -0.460 0.000 1.048 399 V CB -0.814 30.836 31.823 -0.288 0.000 0.666 399 V HN 0.491 nan 8.190 nan 0.000 0.456 400 S N -0.082 115.180 115.700 -0.730 0.000 2.368 400 S HA -0.183 4.287 4.470 0.000 0.000 0.224 400 S C 2.188 176.575 174.600 -0.354 0.000 1.029 400 S CA 1.773 59.550 58.200 -0.705 0.000 0.988 400 S CB -0.433 62.542 63.200 -0.374 0.000 0.838 400 S HN 0.725 nan 8.310 nan 0.000 0.462 401 R N -0.488 119.796 120.500 -0.359 0.000 2.073 401 R HA -0.044 4.296 4.340 0.000 0.000 0.234 401 R C 2.150 178.140 176.300 -0.516 0.000 1.134 401 R CA 1.768 57.675 56.100 -0.322 0.000 0.952 401 R CB -0.639 29.504 30.300 -0.262 0.000 0.850 401 R HN 0.582 nan 8.270 nan 0.000 0.433 402 F N 1.024 120.332 119.950 -1.069 0.000 2.126 402 F HA -0.241 4.286 4.527 0.000 0.000 0.299 402 F C 2.443 177.996 175.800 -0.413 0.000 1.096 402 F CA 1.828 59.301 58.000 -0.879 0.000 1.255 402 F CB -0.493 37.971 39.000 -0.893 0.000 0.997 402 F HN -0.097 nan 8.300 nan 0.000 0.479 403 S N 0.454 115.823 115.700 -0.552 0.000 2.345 403 S HA -0.190 4.280 4.470 0.000 0.000 0.220 403 S C 1.911 176.500 174.600 -0.019 0.000 1.031 403 S CA 1.483 59.484 58.200 -0.333 0.000 0.996 403 S CB -0.582 62.616 63.200 -0.003 0.000 0.882 403 S HN 0.539 nan 8.310 nan 0.000 0.445 404 N N 1.624 120.318 118.700 -0.009 0.000 2.091 404 N HA -0.135 4.606 4.740 0.000 0.000 0.193 404 N C 1.579 177.077 175.510 -0.020 0.000 1.021 404 N CA 1.283 54.350 53.050 0.029 0.000 0.862 404 N CB -0.840 37.662 38.487 0.025 0.000 1.018 404 N HN 0.358 nan 8.380 nan 0.000 0.429 405 L N -0.335 120.842 121.223 -0.076 0.000 2.027 405 L HA -0.051 4.289 4.340 0.000 0.000 0.206 405 L C 2.176 178.964 176.870 -0.136 0.000 1.074 405 L CA 1.453 56.221 54.840 -0.120 0.000 0.745 405 L CB -1.022 41.055 42.059 0.031 0.000 0.898 405 L HN 0.294 nan 8.230 nan 0.000 0.433 406 W N 0.882 122.034 121.300 -0.247 0.000 2.338 406 W HA -0.281 4.379 4.660 0.000 0.000 0.304 406 W C 2.708 179.263 176.519 0.059 0.000 1.212 406 W CA 2.578 59.895 57.345 -0.046 0.000 1.264 406 W CB -0.129 29.150 29.460 -0.303 0.000 1.142 406 W HN 0.157 nan 8.180 nan 0.000 0.512 407 K N 0.197 120.695 120.400 0.162 0.000 2.057 407 K HA -0.198 4.122 4.320 0.000 0.000 0.206 407 K C 2.454 178.988 176.600 -0.109 0.000 1.050 407 K CA 2.113 58.414 56.287 0.023 0.000 0.935 407 K CB -0.490 32.104 32.500 0.156 0.000 0.715 407 K HN 0.210 nan 8.250 nan 0.000 0.439 408 S N -0.541 115.083 115.700 -0.127 0.000 2.383 408 S HA -0.160 4.310 4.470 0.000 0.000 0.227 408 S C 1.899 176.343 174.600 -0.261 0.000 1.026 408 S CA 0.758 58.825 58.200 -0.221 0.000 0.981 408 S CB -0.620 62.487 63.200 -0.155 0.000 0.818 408 S HN 0.326 nan 8.310 nan 0.000 0.472 409 Y N 1.826 122.085 120.300 -0.068 0.000 2.274 409 Y HA 0.139 4.689 4.550 0.000 0.000 0.290 409 Y C 2.173 177.991 175.900 -0.137 0.000 1.145 409 Y CA 0.582 58.655 58.100 -0.045 0.000 1.203 409 Y CB -0.529 37.940 38.460 0.015 0.000 0.984 409 Y HN 0.266 nan 8.280 nan 0.000 0.533 410 L N -1.126 120.048 121.223 -0.082 0.000 2.416 410 L HA -0.010 4.330 4.340 0.000 0.000 0.216 410 L C 2.036 178.825 176.870 -0.134 0.000 1.098 410 L CA 0.571 55.335 54.840 -0.126 0.000 0.840 410 L CB -0.223 41.666 42.059 -0.284 0.000 0.981 410 L HN 0.122 nan 8.230 nan 0.000 0.462 411 E N 0.650 120.745 120.200 -0.176 0.000 2.112 411 E HA -0.018 4.332 4.350 0.000 0.000 0.190 411 E C 0.083 176.554 176.600 -0.215 0.000 0.979 411 E CA 0.614 56.909 56.400 -0.176 0.000 0.814 411 E CB 0.217 29.816 29.700 -0.169 0.000 0.762 411 E HN 0.517 nan 8.360 nan 0.000 0.460 412 N N 1.183 119.679 118.700 -0.340 0.000 2.746 412 N HA 0.143 4.883 4.740 0.000 0.000 0.250 412 N C -2.477 172.923 175.510 -0.183 0.000 1.146 412 N CA -1.158 51.681 53.050 -0.353 0.000 0.828 412 N CB 1.557 39.612 38.487 -0.721 0.000 1.158 412 N HN -0.067 nan 8.380 nan 0.000 0.519 413 P HA -0.128 nan 4.420 nan 0.000 0.221 413 P C 1.497 178.890 177.300 0.154 0.000 1.145 413 P CA 0.815 63.954 63.100 0.065 0.000 0.795 413 P CB 0.367 32.078 31.700 0.020 0.000 0.775 414 A N -0.117 122.792 122.820 0.148 0.000 1.916 414 A HA -0.302 4.018 4.320 0.000 0.000 0.224 414 A C 1.951 179.763 177.584 0.381 0.000 1.366 414 A CA 2.325 54.510 52.037 0.247 0.000 0.692 414 A CB -1.997 17.183 19.000 0.301 0.000 0.841 414 A HN 0.097 nan 8.150 nan 0.000 0.480 415 F N -0.651 119.385 119.950 0.144 0.000 2.161 415 F HA -0.163 4.364 4.527 0.000 0.000 0.300 415 F C 2.582 178.540 175.800 0.262 0.000 1.089 415 F CA 1.242 59.367 58.000 0.207 0.000 1.282 415 F CB -0.809 38.337 39.000 0.243 0.000 1.010 415 F HN 0.185 nan 8.300 nan 0.000 0.485 416 M N -1.240 118.607 119.600 0.411 0.000 2.213 416 M HA -0.196 4.284 4.480 0.000 0.000 0.263 416 M C 2.185 178.543 176.300 0.096 0.000 1.062 416 M CA 0.938 56.306 55.300 0.114 0.000 1.105 416 M CB -0.566 32.044 32.600 0.017 0.000 1.385 416 M HN 0.117 nan 8.290 nan 0.000 0.417 417 L N 0.754 122.057 121.223 0.134 0.000 2.081 417 L HA -0.208 4.132 4.340 0.000 0.000 0.212 417 L C 2.218 179.130 176.870 0.070 0.000 1.080 417 L CA 1.640 56.536 54.840 0.093 0.000 0.754 417 L CB -0.884 41.235 42.059 0.100 0.000 0.893 417 L HN 0.241 nan 8.230 nan 0.000 0.433 418 L N -0.703 120.569 121.223 0.082 0.000 2.042 418 L HA -0.205 4.135 4.340 0.000 0.000 0.210 418 L C 1.719 178.611 176.870 0.038 0.000 1.076 418 L CA 2.042 56.910 54.840 0.046 0.000 0.749 418 L CB -0.677 41.394 42.059 0.020 0.000 0.893 418 L HN 0.357 nan 8.230 nan 0.000 0.432 419 D N -0.809 119.619 120.400 0.046 0.000 2.369 419 D HA 0.159 4.799 4.640 0.000 0.000 0.211 419 D C 0.607 176.917 176.300 0.017 0.000 1.077 419 D CA 0.046 54.065 54.000 0.032 0.000 0.842 419 D CB 0.354 41.181 40.800 0.045 0.000 0.947 419 D HN 0.298 nan 8.370 nan 0.000 0.509 420 L N 1.060 122.292 121.223 0.015 0.000 2.436 420 L HA 0.247 4.587 4.340 0.000 0.000 0.265 420 L C 0.874 177.750 176.870 0.010 0.000 1.168 420 L CA 0.027 54.872 54.840 0.008 0.000 0.815 420 L CB 0.838 42.901 42.059 0.007 0.000 1.109 420 L HN -0.336 nan 8.230 nan 0.000 0.462 421 K N 0.000 120.404 120.400 0.006 0.000 2.780 421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 421 K CA 0.000 56.290 56.287 0.005 0.000 0.838 421 K CB 0.000 32.501 32.500 0.002 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543