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 3gvp_1_D DATA FIRST_RESID 177 DATA SEQUENCE QKNSKGSSDF CVKNIKQAEF GRREIEIAEQ EMPALMALRK RAQGEKPLAG DATA SEQUENCE AKIVGCTHIT AQTAVLMETL GALGAQCRWA ACNIYSTLNE VAAALAESGF DATA SEQUENCE PVFAWKGESE DDFWWCIDRC VNVEGWQPNM ILDDGGDLTH WIYKKYPNMF DATA SEQUENCE KKIKGIVEES VTGVHRLYQL SKAGKLCVPA MNVNDSVTKQ KFDNLYCCRE DATA SEQUENCE SILDGLKRTT DMMFGGKQVV VCGYGEVGKG CCAALKAMGS IVYVTEIDPI DATA SEQUENCE CALQACMDGF RLVKLNEVIR QVDIVITCTG NKNVVTREHL DRMKNSCIVC DATA SEQUENCE NMGHSNTEID VASLRTPELT WERVRSQVDH VIWPDGKRIV LLAEGRLLNL DATA SEQUENCE SCSTVPTFVL SITATTQALA LIELYNAPEG RYKQDVYLLP KKMDEYVASL DATA SEQUENCE HLPTFDAHLT ELTDEQAKYL GLNKNGPFKP N 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 177 Q HA 0.000 nan 4.340 nan 0.000 0.214 177 Q C 0.000 176.049 176.000 0.082 0.000 1.003 177 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 177 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 178 K N 0.992 121.557 120.400 0.275 0.000 2.570 178 K HA 0.298 4.618 4.320 0.000 0.000 0.256 178 K C -1.510 175.272 176.600 0.305 0.000 0.939 178 K CA -0.547 55.900 56.287 0.266 0.000 0.833 178 K CB 0.838 33.395 32.500 0.094 0.000 1.318 178 K HN 0.210 nan 8.250 nan 0.000 0.433 179 N N 1.383 120.287 118.700 0.339 0.000 2.491 179 N HA 0.311 5.051 4.740 0.000 0.000 0.279 179 N C 0.433 175.993 175.510 0.083 0.000 1.236 179 N CA 0.119 53.255 53.050 0.143 0.000 0.982 179 N CB 0.767 39.297 38.487 0.072 0.000 1.194 179 N HN 0.412 nan 8.380 nan 0.000 0.582 180 S N -0.151 115.568 115.700 0.032 0.000 2.411 180 S HA -0.263 4.207 4.470 0.000 0.000 0.293 180 S C 1.030 175.650 174.600 0.033 0.000 1.146 180 S CA 2.589 60.802 58.200 0.022 0.000 1.337 180 S CB -0.319 62.885 63.200 0.007 0.000 1.258 180 S HN 0.804 nan 8.310 nan 0.000 0.453 181 K N -3.233 117.190 120.400 0.038 0.000 2.479 181 K HA 0.171 4.491 4.320 0.000 0.000 0.175 181 K C 0.766 177.383 176.600 0.028 0.000 1.873 181 K CA 0.882 57.184 56.287 0.027 0.000 1.147 181 K CB 0.674 33.187 32.500 0.021 0.000 1.777 181 K HN 0.542 nan 8.250 nan 0.000 0.558 182 G N 0.941 109.766 108.800 0.041 0.000 3.709 182 G HA2 -0.167 3.793 3.960 0.000 0.000 0.196 182 G HA3 -0.167 3.793 3.960 0.000 0.000 0.196 182 G C -0.308 174.619 174.900 0.045 0.000 1.177 182 G CA 0.211 45.332 45.100 0.034 0.000 0.906 182 G HN 0.183 nan 8.290 nan 0.000 0.416 183 S N 0.545 116.289 115.700 0.074 0.000 2.537 183 S HA 0.587 5.057 4.470 0.000 0.000 0.275 183 S C 1.107 175.769 174.600 0.103 0.000 1.272 183 S CA 0.984 59.237 58.200 0.089 0.000 1.050 183 S CB 1.540 64.814 63.200 0.122 0.000 0.961 183 S HN 1.142 nan 8.310 nan 0.000 0.496 184 S N 2.704 118.370 115.700 -0.056 0.000 2.629 184 S HA 0.164 4.634 4.470 0.000 0.000 0.236 184 S C 0.093 174.394 174.600 -0.499 0.000 1.010 184 S CA -0.333 57.653 58.200 -0.357 0.000 0.981 184 S CB -0.078 62.992 63.200 -0.217 0.000 0.919 184 S HN 0.783 nan 8.310 nan 0.000 0.514 185 D N 2.232 122.540 120.400 -0.153 0.000 2.600 185 D HA 0.321 4.961 4.640 0.000 0.000 0.226 185 D C -0.223 176.105 176.300 0.048 0.000 1.119 185 D CA -0.009 53.998 54.000 0.011 0.000 1.051 185 D CB -1.039 39.800 40.800 0.066 0.000 1.106 185 D HN 0.522 nan 8.370 nan 0.000 0.491 186 F N -0.681 119.199 119.950 -0.117 0.000 3.194 186 F HA 0.469 4.996 4.527 0.000 0.000 0.327 186 F C -1.737 173.849 175.800 -0.357 0.000 1.141 186 F CA -1.544 56.069 58.000 -0.644 0.000 0.862 186 F CB 0.915 39.703 39.000 -0.353 0.000 1.447 186 F HN 0.027 nan 8.300 nan 0.000 0.479 187 C N 2.320 121.640 119.300 0.033 0.000 2.947 187 C HA 0.819 5.279 4.460 0.000 0.000 0.401 187 C C -1.595 173.649 174.990 0.423 0.000 1.019 187 C CA -0.197 59.034 59.018 0.354 0.000 1.230 187 C CB 0.460 28.564 27.740 0.607 0.000 1.644 187 C HN 1.004 nan 8.230 nan 0.000 0.523 188 V N 5.159 125.271 119.914 0.331 0.000 3.232 188 V HA 0.548 4.668 4.120 0.000 0.000 0.303 188 V C 0.799 176.915 176.094 0.036 0.000 1.311 188 V CA -0.840 61.601 62.300 0.235 0.000 1.061 188 V CB 1.750 33.656 31.823 0.138 0.000 1.085 188 V HN 0.750 nan 8.190 nan 0.000 0.447 189 K N 1.263 121.667 120.400 0.007 0.000 2.034 189 K HA -0.140 4.180 4.320 0.000 0.000 0.214 189 K C 0.687 177.254 176.600 -0.055 0.000 1.051 189 K CA 2.493 58.723 56.287 -0.095 0.000 0.931 189 K CB -0.080 32.415 32.500 -0.009 0.000 0.715 189 K HN 0.833 nan 8.250 nan 0.000 0.446 190 N N -0.733 117.964 118.700 -0.006 0.000 2.752 190 N HA 0.020 4.760 4.740 0.000 0.000 0.268 190 N C -0.556 174.954 175.510 0.001 0.000 1.190 190 N CA -0.194 52.857 53.050 0.002 0.000 0.897 190 N CB 0.430 38.919 38.487 0.004 0.000 1.515 190 N HN 0.104 nan 8.380 nan 0.000 0.567 191 I N 2.346 122.920 120.570 0.006 0.000 3.334 191 I HA -0.088 4.082 4.170 0.000 0.000 0.282 191 I C 1.814 177.914 176.117 -0.029 0.000 1.313 191 I CA 0.885 62.160 61.300 -0.040 0.000 1.396 191 I CB -0.176 37.811 38.000 -0.022 0.000 1.054 191 I HN 0.624 nan 8.210 nan 0.000 0.495 192 K N 0.174 120.573 120.400 -0.001 0.000 2.432 192 K HA -0.073 4.248 4.320 0.000 0.000 0.196 192 K C 1.605 178.218 176.600 0.021 0.000 1.038 192 K CA 0.658 56.949 56.287 0.007 0.000 0.986 192 K CB -0.690 31.817 32.500 0.013 0.000 0.782 192 K HN 0.568 nan 8.250 nan 0.000 0.485 193 Q N -0.466 119.349 119.800 0.024 0.000 2.515 193 Q HA 0.160 4.500 4.340 0.000 0.000 0.212 193 Q C 2.349 178.364 176.000 0.025 0.000 0.970 193 Q CA 0.460 56.300 55.803 0.061 0.000 0.941 193 Q CB -0.121 28.650 28.738 0.055 0.000 0.998 193 Q HN 0.631 nan 8.270 nan 0.000 0.518 194 A N 1.503 124.312 122.820 -0.019 0.000 1.948 194 A HA -0.297 4.023 4.320 0.000 0.000 0.220 194 A C 1.927 179.500 177.584 -0.018 0.000 1.177 194 A CA 1.842 53.849 52.037 -0.050 0.000 0.636 194 A CB -0.337 18.623 19.000 -0.067 0.000 0.815 194 A HN 0.449 nan 8.150 nan 0.000 0.449 195 E N -1.428 118.788 120.200 0.027 0.000 2.076 195 E HA -0.101 4.250 4.350 0.000 0.000 0.190 195 E C 1.815 178.486 176.600 0.118 0.000 0.979 195 E CA 0.740 57.169 56.400 0.048 0.000 0.807 195 E CB -0.249 29.476 29.700 0.043 0.000 0.761 195 E HN 0.699 nan 8.360 nan 0.000 0.454 196 F N 0.528 120.457 119.950 -0.035 0.000 2.075 196 F HA -0.141 4.386 4.527 0.000 0.000 0.297 196 F C 2.058 177.835 175.800 -0.038 0.000 1.113 196 F CA 1.379 59.359 58.000 -0.032 0.000 1.218 196 F CB -0.333 38.651 39.000 -0.027 0.000 0.984 196 F HN 0.123 nan 8.300 nan 0.000 0.472 197 G N 0.247 108.929 108.800 -0.197 0.000 2.442 197 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 197 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 197 G C 1.489 176.284 174.900 -0.175 0.000 1.141 197 G CA 0.933 45.845 45.100 -0.312 0.000 0.763 197 G HN 0.287 nan 8.290 nan 0.000 0.554 198 R N 0.852 121.297 120.500 -0.091 0.000 2.115 198 R HA 0.039 4.379 4.340 0.000 0.000 0.230 198 R C 2.406 178.679 176.300 -0.045 0.000 1.111 198 R CA 1.597 57.655 56.100 -0.070 0.000 0.976 198 R CB -0.669 29.605 30.300 -0.044 0.000 0.870 198 R HN 0.411 nan 8.270 nan 0.000 0.445 199 R N 0.439 120.937 120.500 -0.003 0.000 2.073 199 R HA -0.113 4.227 4.340 0.000 0.000 0.234 199 R C 1.690 177.984 176.300 -0.010 0.000 1.134 199 R CA 1.797 57.910 56.100 0.021 0.000 0.952 199 R CB -0.194 30.161 30.300 0.092 0.000 0.850 199 R HN 0.258 nan 8.270 nan 0.000 0.433 200 E N 0.708 120.881 120.200 -0.046 0.000 2.086 200 E HA -0.258 4.092 4.350 0.000 0.000 0.200 200 E C 2.129 178.672 176.600 -0.096 0.000 1.012 200 E CA 1.777 58.121 56.400 -0.093 0.000 0.812 200 E CB -0.348 29.226 29.700 -0.209 0.000 0.743 200 E HN 0.513 nan 8.360 nan 0.000 0.453 201 I N 1.144 121.645 120.570 -0.114 0.000 2.226 201 I HA -0.221 3.949 4.170 0.000 0.000 0.245 201 I C 2.704 178.770 176.117 -0.085 0.000 1.100 201 I CA 1.027 62.257 61.300 -0.116 0.000 1.374 201 I CB -0.260 37.658 38.000 -0.137 0.000 1.057 201 I HN 0.049 nan 8.210 nan 0.000 0.413 202 E N 1.248 121.410 120.200 -0.063 0.000 2.106 202 E HA -0.196 4.154 4.350 0.000 0.000 0.192 202 E C 2.267 178.843 176.600 -0.040 0.000 0.984 202 E CA 1.226 57.598 56.400 -0.047 0.000 0.806 202 E CB 0.059 29.741 29.700 -0.031 0.000 0.750 202 E HN 0.318 nan 8.360 nan 0.000 0.458 203 I N 1.189 121.738 120.570 -0.034 0.000 2.208 203 I HA -0.234 3.936 4.170 0.000 0.000 0.245 203 I C 2.493 178.586 176.117 -0.039 0.000 1.097 203 I CA 1.298 62.581 61.300 -0.028 0.000 1.363 203 I CB -1.610 36.380 38.000 -0.017 0.000 1.051 203 I HN 0.014 nan 8.210 nan 0.000 0.413 204 A N 0.120 122.908 122.820 -0.054 0.000 1.969 204 A HA -0.173 4.147 4.320 0.000 0.000 0.218 204 A C 2.208 179.752 177.584 -0.066 0.000 1.169 204 A CA 1.147 53.147 52.037 -0.062 0.000 0.635 204 A CB -0.507 18.446 19.000 -0.080 0.000 0.810 204 A HN 0.480 nan 8.150 nan 0.000 0.445 205 E N -0.221 119.938 120.200 -0.068 0.000 2.058 205 E HA -0.252 4.098 4.350 0.000 0.000 0.194 205 E C 2.230 178.794 176.600 -0.060 0.000 0.997 205 E CA 1.521 57.880 56.400 -0.068 0.000 0.801 205 E CB -0.221 29.442 29.700 -0.062 0.000 0.746 205 E HN 0.741 nan 8.360 nan 0.000 0.450 206 Q N 0.269 120.040 119.800 -0.048 0.000 2.124 206 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 206 Q C 1.623 177.598 176.000 -0.042 0.000 0.977 206 Q CA 0.856 56.634 55.803 -0.041 0.000 0.850 206 Q CB 0.130 28.850 28.738 -0.030 0.000 0.901 206 Q HN 0.211 nan 8.270 nan 0.000 0.429 207 E N -0.360 119.817 120.200 -0.038 0.000 2.489 207 E HA 0.034 4.384 4.350 0.000 0.000 0.193 207 E C 0.363 176.940 176.600 -0.037 0.000 1.057 207 E CA 0.453 56.837 56.400 -0.026 0.000 0.866 207 E CB 0.356 30.047 29.700 -0.015 0.000 0.916 207 E HN 0.424 nan 8.360 nan 0.000 0.500 208 M N 1.322 120.881 119.600 -0.068 0.000 3.124 208 M HA 0.171 4.651 4.480 0.000 0.000 0.298 208 M C -1.939 174.279 176.300 -0.136 0.000 1.403 208 M CA -1.294 53.943 55.300 -0.104 0.000 0.651 208 M CB 1.539 34.077 32.600 -0.104 0.000 1.412 208 M HN -0.217 nan 8.290 nan 0.000 0.477 209 P HA -0.084 nan 4.420 nan 0.000 0.222 209 P C 1.198 178.371 177.300 -0.210 0.000 1.147 209 P CA 1.215 64.230 63.100 -0.142 0.000 0.790 209 P CB 0.204 31.835 31.700 -0.115 0.000 0.780 210 A N 0.202 122.810 122.820 -0.354 0.000 1.933 210 A HA -0.108 4.212 4.320 0.000 0.000 0.218 210 A C 2.368 179.767 177.584 -0.307 0.000 1.175 210 A CA 1.102 52.844 52.037 -0.491 0.000 0.628 210 A CB -1.438 16.849 19.000 -1.187 0.000 0.814 210 A HN 0.145 nan 8.150 nan 0.000 0.444 211 L N -1.054 120.033 121.223 -0.227 0.000 2.072 211 L HA -0.153 4.187 4.340 0.000 0.000 0.205 211 L C 2.716 179.522 176.870 -0.107 0.000 1.079 211 L CA 0.817 55.571 54.840 -0.143 0.000 0.752 211 L CB -0.422 41.568 42.059 -0.115 0.000 0.906 211 L HN 0.332 nan 8.230 nan 0.000 0.436 212 M N -0.353 119.183 119.600 -0.106 0.000 2.117 212 M HA -0.143 4.337 4.480 0.000 0.000 0.262 212 M C 2.584 178.845 176.300 -0.065 0.000 1.065 212 M CA 1.877 57.133 55.300 -0.074 0.000 1.114 212 M CB -1.478 31.080 32.600 -0.070 0.000 1.361 212 M HN 0.244 nan 8.290 nan 0.000 0.408 213 A N 0.191 122.958 122.820 -0.088 0.000 1.978 213 A HA -0.151 4.169 4.320 0.000 0.000 0.220 213 A C 2.247 179.804 177.584 -0.044 0.000 1.170 213 A CA 1.339 53.336 52.037 -0.066 0.000 0.636 213 A CB -0.836 18.110 19.000 -0.091 0.000 0.810 213 A HN 0.416 nan 8.150 nan 0.000 0.448 214 L N -0.348 120.833 121.223 -0.071 0.000 2.056 214 L HA -0.054 4.286 4.340 0.000 0.000 0.207 214 L C 2.352 179.230 176.870 0.013 0.000 1.078 214 L CA 1.816 56.637 54.840 -0.032 0.000 0.749 214 L CB -0.704 41.316 42.059 -0.065 0.000 0.901 214 L HN 0.345 nan 8.230 nan 0.000 0.433 215 R N 0.185 120.682 120.500 -0.005 0.000 2.080 215 R HA -0.186 4.155 4.340 0.000 0.000 0.236 215 R C 2.475 178.786 176.300 0.017 0.000 1.137 215 R CA 2.452 58.557 56.100 0.008 0.000 0.943 215 R CB -0.871 29.426 30.300 -0.004 0.000 0.846 215 R HN 0.419 nan 8.270 nan 0.000 0.431 216 K N 1.444 121.850 120.400 0.010 0.000 2.044 216 K HA -0.193 4.127 4.320 0.000 0.000 0.210 216 K C 2.076 178.697 176.600 0.035 0.000 1.049 216 K CA 1.925 58.222 56.287 0.017 0.000 0.927 216 K CB -0.776 31.730 32.500 0.010 0.000 0.713 216 K HN 0.242 nan 8.250 nan 0.000 0.443 217 R N -0.934 119.598 120.500 0.052 0.000 2.092 217 R HA 0.045 4.385 4.340 0.000 0.000 0.231 217 R C 2.477 178.823 176.300 0.077 0.000 1.119 217 R CA 1.457 57.606 56.100 0.082 0.000 0.970 217 R CB -0.139 30.248 30.300 0.146 0.000 0.864 217 R HN 0.538 nan 8.270 nan 0.000 0.440 218 A N 0.592 123.457 122.820 0.075 0.000 2.192 218 A HA -0.034 4.286 4.320 0.000 0.000 0.208 218 A C 1.913 179.530 177.584 0.056 0.000 1.220 218 A CA -0.196 51.886 52.037 0.075 0.000 0.900 218 A CB 0.149 19.209 19.000 0.100 0.000 0.937 218 A HN 0.341 nan 8.150 nan 0.000 0.487 219 Q N -0.242 119.585 119.800 0.044 0.000 2.230 219 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 219 Q C 1.763 177.783 176.000 0.032 0.000 0.963 219 Q CA 1.499 57.324 55.803 0.036 0.000 0.866 219 Q CB -0.674 28.081 28.738 0.027 0.000 0.931 219 Q HN 0.357 nan 8.270 nan 0.000 0.452 220 G N 2.181 111.000 108.800 0.031 0.000 2.480 220 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 220 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 220 G C 1.384 176.302 174.900 0.030 0.000 1.200 220 G CA 0.924 46.041 45.100 0.027 0.000 0.782 220 G HN 0.484 nan 8.290 nan 0.000 0.554 221 E N 0.785 121.006 120.200 0.035 0.000 2.478 221 E HA -0.096 4.254 4.350 0.000 0.000 0.198 221 E C 0.051 176.678 176.600 0.046 0.000 1.046 221 E CA 0.233 56.655 56.400 0.037 0.000 0.870 221 E CB -0.225 29.497 29.700 0.037 0.000 0.818 221 E HN 0.120 nan 8.360 nan 0.000 0.527 222 K N 1.006 121.434 120.400 0.047 0.000 4.418 222 K HA -0.140 4.180 4.320 0.000 0.000 0.285 222 K C -1.877 174.767 176.600 0.072 0.000 0.874 222 K CA 0.811 57.129 56.287 0.052 0.000 0.844 222 K CB -0.904 31.624 32.500 0.046 0.000 1.691 222 K HN 0.352 nan 8.250 nan 0.000 0.433 223 P HA -0.084 nan 4.420 nan 0.000 0.229 223 P C 0.711 178.104 177.300 0.155 0.000 1.160 223 P CA 0.489 63.658 63.100 0.117 0.000 0.777 223 P CB 0.335 32.099 31.700 0.107 0.000 0.814 224 L N -0.704 120.557 121.223 0.063 0.000 2.910 224 L HA 0.367 4.707 4.340 0.000 0.000 0.252 224 L C 0.764 177.563 176.870 -0.118 0.000 1.195 224 L CA -1.045 53.737 54.840 -0.095 0.000 1.003 224 L CB -0.926 41.074 42.059 -0.098 0.000 1.328 224 L HN -0.192 nan 8.230 nan 0.000 0.540 225 A N -0.249 122.594 122.820 0.038 0.000 2.505 225 A HA 0.471 4.791 4.320 0.000 0.000 0.271 225 A C 1.494 179.141 177.584 0.105 0.000 1.112 225 A CA 0.794 52.865 52.037 0.057 0.000 0.781 225 A CB -0.668 18.380 19.000 0.080 0.000 1.059 225 A HN 0.756 nan 8.150 nan 0.000 0.508 226 G N 1.188 110.013 108.800 0.040 0.000 2.195 226 G HA2 0.157 4.117 3.960 0.000 0.000 0.224 226 G HA3 0.157 4.117 3.960 0.000 0.000 0.224 226 G C 0.545 175.430 174.900 -0.024 0.000 0.990 226 G CA 0.132 45.287 45.100 0.091 0.000 0.639 226 G HN 2.105 nan 8.290 nan 0.000 0.514 227 A N 0.081 122.643 122.820 -0.430 0.000 2.440 227 A HA 0.755 5.075 4.320 0.000 0.000 0.251 227 A C 0.474 177.956 177.584 -0.169 0.000 1.089 227 A CA 1.381 53.070 52.037 -0.580 0.000 0.779 227 A CB 0.443 18.892 19.000 -0.919 0.000 1.022 227 A HN 1.808 nan 8.150 nan 0.000 0.492 228 K N 3.186 123.509 120.400 -0.129 0.000 2.521 228 K HA 0.617 4.937 4.320 0.000 0.000 0.248 228 K C -0.932 175.688 176.600 0.032 0.000 0.978 228 K CA -0.266 56.008 56.287 -0.021 0.000 0.947 228 K CB 0.519 32.638 32.500 -0.634 0.000 1.165 228 K HN 0.687 nan 8.250 nan 0.000 0.445 229 I N 2.031 122.768 120.570 0.279 0.000 2.359 229 I HA 0.483 4.653 4.170 0.000 0.000 0.294 229 I C 0.314 176.598 176.117 0.280 0.000 0.987 229 I CA -1.387 60.023 61.300 0.183 0.000 1.225 229 I CB 2.140 40.242 38.000 0.171 0.000 1.366 229 I HN 0.492 nan 8.210 nan 0.000 0.466 230 V N 2.666 122.635 119.914 0.092 0.000 2.459 230 V HA 0.946 5.066 4.120 0.000 0.000 0.295 230 V C 0.076 175.917 176.094 -0.422 0.000 1.029 230 V CA -0.325 61.956 62.300 -0.032 0.000 0.874 230 V CB 1.092 32.945 31.823 0.050 0.000 0.985 230 V HN 0.801 nan 8.190 nan 0.000 0.438 231 G N 1.615 109.854 108.800 -0.935 0.000 2.482 231 G HA2 0.580 4.540 3.960 0.000 0.000 0.317 231 G HA3 0.580 4.540 3.960 0.000 0.000 0.317 231 G C -1.073 173.039 174.900 -1.313 0.000 1.241 231 G CA -0.570 43.432 45.100 -1.829 0.000 0.967 231 G HN 1.296 nan 8.290 nan 0.000 0.482 232 C N 2.659 121.501 119.300 -0.764 0.000 3.078 232 C HA 0.819 5.279 4.460 0.000 0.000 0.320 232 C C 0.206 175.122 174.990 -0.123 0.000 1.039 232 C CA 0.126 58.929 59.018 -0.358 0.000 1.386 232 C CB -0.719 26.871 27.740 -0.249 0.000 1.836 232 C HN 1.159 nan 8.230 nan 0.000 0.514 233 T N 0.926 115.533 114.554 0.089 0.000 2.696 233 T HA 0.556 4.906 4.350 0.000 0.000 0.291 233 T C -0.683 174.055 174.700 0.064 0.000 1.095 233 T CA -0.494 61.684 62.100 0.130 0.000 1.026 233 T CB 0.850 69.921 68.868 0.339 0.000 1.390 233 T HN 0.602 nan 8.240 nan 0.000 0.513 234 H N 0.719 119.865 119.070 0.126 0.000 2.764 234 H HA 0.241 4.797 4.556 0.000 0.000 0.341 234 H C -0.030 175.327 175.328 0.047 0.000 1.072 234 H CA -0.203 55.887 56.048 0.070 0.000 1.444 234 H CB 0.565 30.350 29.762 0.039 0.000 1.458 234 H HN 0.385 nan 8.280 nan 0.000 0.572 235 I N 4.548 125.195 120.570 0.128 0.000 2.241 235 I HA 0.023 4.193 4.170 0.000 0.000 0.294 235 I C 1.042 177.148 176.117 -0.019 0.000 1.145 235 I CA -0.053 61.257 61.300 0.017 0.000 1.261 235 I CB -0.812 37.194 38.000 0.009 0.000 1.475 235 I HN 0.467 nan 8.210 nan 0.000 0.533 236 T N 0.502 115.028 114.554 -0.047 0.000 2.910 236 T HA 0.666 5.016 4.350 0.000 0.000 0.287 236 T C 1.154 175.778 174.700 -0.128 0.000 1.050 236 T CA -0.246 61.811 62.100 -0.072 0.000 1.011 236 T CB 2.363 71.205 68.868 -0.044 0.000 1.195 236 T HN 0.318 nan 8.240 nan 0.000 0.540 237 A N 0.167 122.911 122.820 -0.128 0.000 1.972 237 A HA -0.064 4.256 4.320 0.000 0.000 0.219 237 A C 2.231 179.731 177.584 -0.140 0.000 1.169 237 A CA 1.676 53.625 52.037 -0.146 0.000 0.635 237 A CB -1.086 17.837 19.000 -0.128 0.000 0.810 237 A HN 0.836 nan 8.150 nan 0.000 0.446 238 Q N -0.872 118.862 119.800 -0.110 0.000 2.079 238 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 238 Q C 2.157 178.082 176.000 -0.124 0.000 0.974 238 Q CA 2.049 57.791 55.803 -0.101 0.000 0.840 238 Q CB -0.725 27.970 28.738 -0.070 0.000 0.898 238 Q HN 0.588 nan 8.270 nan 0.000 0.430 239 T N 0.643 115.122 114.554 -0.126 0.000 2.788 239 T HA -0.164 4.186 4.350 0.000 0.000 0.268 239 T C 1.853 176.354 174.700 -0.332 0.000 1.044 239 T CA 1.172 63.169 62.100 -0.171 0.000 1.139 239 T CB -0.444 68.356 68.868 -0.113 0.000 0.867 239 T HN 0.428 nan 8.240 nan 0.000 0.454 240 A N 0.964 123.576 122.820 -0.346 0.000 1.917 240 A HA -0.103 4.218 4.320 0.000 0.000 0.219 240 A C 2.550 179.915 177.584 -0.365 0.000 1.182 240 A CA 1.582 53.358 52.037 -0.435 0.000 0.633 240 A CB -1.028 17.765 19.000 -0.344 0.000 0.819 240 A HN 0.387 nan 8.150 nan 0.000 0.448 241 V N -0.337 119.430 119.914 -0.246 0.000 2.427 241 V HA -0.211 3.909 4.120 0.000 0.000 0.248 241 V C 2.459 178.449 176.094 -0.173 0.000 1.051 241 V CA 1.832 64.022 62.300 -0.183 0.000 1.048 241 V CB -0.793 30.949 31.823 -0.135 0.000 0.666 241 V HN 0.617 nan 8.190 nan 0.000 0.456 242 L N -0.091 121.021 121.223 -0.185 0.000 1.994 242 L HA -0.150 4.190 4.340 0.000 0.000 0.208 242 L C 2.322 179.086 176.870 -0.177 0.000 1.071 242 L CA 2.092 56.849 54.840 -0.138 0.000 0.745 242 L CB -0.607 41.396 42.059 -0.093 0.000 0.892 242 L HN 0.223 nan 8.230 nan 0.000 0.431 243 M N -0.708 118.657 119.600 -0.392 0.000 2.106 243 M HA -0.251 4.229 4.480 0.000 0.000 0.259 243 M C 2.047 178.251 176.300 -0.159 0.000 1.068 243 M CA 2.114 57.117 55.300 -0.495 0.000 1.100 243 M CB -0.590 31.334 32.600 -1.126 0.000 1.351 243 M HN 0.320 nan 8.290 nan 0.000 0.404 244 E N -0.608 119.468 120.200 -0.206 0.000 2.347 244 E HA -0.084 4.267 4.350 0.000 0.000 0.196 244 E C 1.843 178.466 176.600 0.038 0.000 1.008 244 E CA 1.141 57.561 56.400 0.034 0.000 0.852 244 E CB -0.068 29.610 29.700 -0.037 0.000 0.783 244 E HN 0.501 nan 8.360 nan 0.000 0.505 245 T N 1.315 115.861 114.554 -0.014 0.000 2.857 245 T HA -0.065 4.285 4.350 0.000 0.000 0.266 245 T C 1.919 176.645 174.700 0.042 0.000 1.048 245 T CA 0.643 62.745 62.100 0.004 0.000 1.139 245 T CB -0.030 68.826 68.868 -0.020 0.000 0.874 245 T HN 0.099 nan 8.240 nan 0.000 0.455 246 L N 0.772 122.037 121.223 0.070 0.000 2.027 246 L HA 0.043 4.384 4.340 0.000 0.000 0.206 246 L C 3.060 179.990 176.870 0.101 0.000 1.074 246 L CA 1.331 56.232 54.840 0.102 0.000 0.745 246 L CB -1.287 40.873 42.059 0.169 0.000 0.898 246 L HN 0.330 nan 8.230 nan 0.000 0.433 247 G N 0.202 109.088 108.800 0.145 0.000 2.599 247 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 247 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 247 G C 1.727 176.657 174.900 0.049 0.000 1.193 247 G CA 1.201 46.354 45.100 0.090 0.000 0.778 247 G HN 0.489 nan 8.290 nan 0.000 0.589 248 A N -0.040 122.812 122.820 0.053 0.000 2.024 248 A HA 0.055 4.375 4.320 0.000 0.000 0.220 248 A C 2.198 179.800 177.584 0.031 0.000 1.164 248 A CA 1.427 53.484 52.037 0.033 0.000 0.643 248 A CB -0.223 18.793 19.000 0.026 0.000 0.806 248 A HN 0.323 nan 8.150 nan 0.000 0.451 249 L N -2.156 119.088 121.223 0.037 0.000 2.554 249 L HA 0.170 4.510 4.340 0.000 0.000 0.226 249 L C 1.851 178.738 176.870 0.029 0.000 1.137 249 L CA 1.611 56.473 54.840 0.037 0.000 0.863 249 L CB -1.124 40.962 42.059 0.043 0.000 0.985 249 L HN 0.636 nan 8.230 nan 0.000 0.451 250 G N -1.109 107.704 108.800 0.021 0.000 2.617 250 G HA2 -0.160 3.800 3.960 0.000 0.000 0.197 250 G HA3 -0.160 3.800 3.960 0.000 0.000 0.197 250 G C 0.622 175.522 174.900 0.001 0.000 1.017 250 G CA -0.073 45.035 45.100 0.012 0.000 0.713 250 G HN 0.508 nan 8.290 nan 0.000 0.481 251 A N 0.327 123.143 122.820 -0.005 0.000 2.520 251 A HA 0.632 4.952 4.320 0.000 0.000 0.235 251 A C 0.635 178.250 177.584 0.052 0.000 1.065 251 A CA 1.856 53.894 52.037 0.002 0.000 0.764 251 A CB 0.005 19.017 19.000 0.020 0.000 1.002 251 A HN 2.004 nan 8.150 nan 0.000 0.502 252 Q N -0.182 119.686 119.800 0.114 0.000 2.271 252 Q HA 0.559 4.899 4.340 0.000 0.000 0.258 252 Q C -0.664 175.493 176.000 0.263 0.000 0.936 252 Q CA -0.417 55.471 55.803 0.141 0.000 0.909 252 Q CB 1.296 30.189 28.738 0.258 0.000 1.253 252 Q HN 1.161 nan 8.270 nan 0.000 0.440 253 C N 1.663 121.039 119.300 0.127 0.000 2.712 253 C HA 0.934 5.394 4.460 0.000 0.000 0.308 253 C C -0.261 174.819 174.990 0.150 0.000 1.201 253 C CA -0.773 58.425 59.018 0.301 0.000 1.554 253 C CB 1.860 29.949 27.740 0.582 0.000 2.117 253 C HN 1.083 nan 8.230 nan 0.000 0.480 254 R N 0.694 121.327 120.500 0.222 0.000 2.837 254 R HA 0.662 5.003 4.340 0.000 0.000 0.271 254 R C -1.638 174.910 176.300 0.414 0.000 0.993 254 R CA -0.545 55.698 56.100 0.239 0.000 0.931 254 R CB 2.199 32.478 30.300 -0.035 0.000 1.206 254 R HN 0.734 nan 8.270 nan 0.000 0.474 255 W N 0.268 121.684 121.300 0.193 0.000 3.296 255 W HA 0.644 5.304 4.660 0.000 0.000 0.314 255 W C -1.618 174.990 176.519 0.149 0.000 1.238 255 W CA -0.370 57.055 57.345 0.133 0.000 1.193 255 W CB 2.465 31.974 29.460 0.083 0.000 1.383 255 W HN 0.724 nan 8.180 nan 0.000 0.545 256 A N 1.718 124.641 122.820 0.171 0.000 2.479 256 A HA 0.854 5.174 4.320 0.000 0.000 0.296 256 A C -0.850 176.795 177.584 0.101 0.000 1.121 256 A CA -0.468 51.638 52.037 0.116 0.000 0.743 256 A CB 1.128 20.067 19.000 -0.102 0.000 1.323 256 A HN 0.834 nan 8.150 nan 0.000 0.415 257 A N -0.585 122.264 122.820 0.048 0.000 2.386 257 A HA 0.416 4.736 4.320 0.000 0.000 0.248 257 A C 1.037 178.633 177.584 0.020 0.000 1.082 257 A CA 0.257 52.313 52.037 0.030 0.000 0.789 257 A CB -0.360 18.633 19.000 -0.011 0.000 1.025 257 A HN 2.088 nan 8.150 nan 0.000 0.490 258 C N 0.871 120.138 119.300 -0.055 0.000 2.855 258 C HA 0.484 4.945 4.460 0.000 0.000 0.279 258 C C 0.242 175.147 174.990 -0.141 0.000 1.270 258 C CA -0.486 58.506 59.018 -0.043 0.000 1.702 258 C CB -1.694 25.931 27.740 -0.191 0.000 1.949 258 C HN 0.801 nan 8.230 nan 0.000 0.618 259 N N 0.825 119.412 118.700 -0.188 0.000 2.446 259 N HA 0.252 4.992 4.740 0.000 0.000 0.272 259 N C 0.342 175.644 175.510 -0.346 0.000 1.127 259 N CA -0.364 52.495 53.050 -0.318 0.000 0.896 259 N CB 1.376 39.778 38.487 -0.142 0.000 1.658 259 N HN 0.362 nan 8.380 nan 0.000 0.483 260 I N 0.069 120.269 120.570 -0.617 0.000 2.617 260 I HA 0.003 4.173 4.170 0.000 0.000 0.256 260 I C 0.755 176.604 176.117 -0.448 0.000 1.167 260 I CA 0.689 61.610 61.300 -0.631 0.000 1.469 260 I CB -0.236 37.270 38.000 -0.823 0.000 1.098 260 I HN 0.395 nan 8.210 nan 0.000 0.436 261 Y N 1.629 121.888 120.300 -0.068 0.000 2.503 261 Y HA 0.062 4.612 4.550 0.000 0.000 0.277 261 Y C 2.966 178.877 175.900 0.018 0.000 1.102 261 Y CA 0.432 58.523 58.100 -0.015 0.000 1.261 261 Y CB -0.137 38.316 38.460 -0.011 0.000 1.096 261 Y HN 0.204 nan 8.280 nan 0.000 0.546 262 S N -0.535 115.263 115.700 0.163 0.000 2.515 262 S HA -0.049 4.421 4.470 0.000 0.000 0.231 262 S C 0.822 175.495 174.600 0.121 0.000 0.987 262 S CA 0.205 58.510 58.200 0.175 0.000 0.936 262 S CB -0.983 62.425 63.200 0.345 0.000 0.766 262 S HN 0.137 nan 8.310 nan 0.000 0.528 263 T N 3.400 118.007 114.554 0.089 0.000 2.940 263 T HA 0.297 4.647 4.350 0.000 0.000 0.309 263 T C -0.451 174.279 174.700 0.051 0.000 1.056 263 T CA -0.108 62.031 62.100 0.065 0.000 1.137 263 T CB 0.369 69.274 68.868 0.062 0.000 0.976 263 T HN 0.098 nan 8.240 nan 0.000 0.547 264 L N 4.846 126.074 121.223 0.009 0.000 2.270 264 L HA 0.306 4.646 4.340 0.000 0.000 0.286 264 L C 1.533 178.378 176.870 -0.041 0.000 1.059 264 L CA -0.115 54.705 54.840 -0.033 0.000 0.839 264 L CB 0.498 42.503 42.059 -0.090 0.000 1.221 264 L HN 0.519 nan 8.230 nan 0.000 0.431 265 N N 1.648 120.348 118.700 0.000 0.000 2.094 265 N HA -0.209 4.531 4.740 0.000 0.000 0.191 265 N C 1.191 176.672 175.510 -0.049 0.000 1.023 265 N CA 1.376 54.438 53.050 0.020 0.000 0.857 265 N CB 0.310 38.834 38.487 0.061 0.000 1.013 265 N HN 0.580 nan 8.380 nan 0.000 0.426 266 E N 0.357 120.485 120.200 -0.119 0.000 2.077 266 E HA -0.056 4.294 4.350 0.000 0.000 0.193 266 E C 2.142 178.610 176.600 -0.220 0.000 0.989 266 E CA 0.449 56.728 56.400 -0.201 0.000 0.800 266 E CB -0.289 29.125 29.700 -0.478 0.000 0.746 266 E HN 0.079 nan 8.360 nan 0.000 0.452 267 V N 1.026 120.804 119.914 -0.228 0.000 2.358 267 V HA -0.245 3.875 4.120 0.000 0.000 0.246 267 V C 2.216 178.198 176.094 -0.186 0.000 1.047 267 V CA 1.688 63.861 62.300 -0.212 0.000 1.035 267 V CB -0.831 30.870 31.823 -0.203 0.000 0.658 267 V HN 0.358 nan 8.190 nan 0.000 0.452 268 A N 0.257 122.995 122.820 -0.137 0.000 1.883 268 A HA -0.210 4.110 4.320 0.000 0.000 0.217 268 A C 2.473 179.965 177.584 -0.154 0.000 1.186 268 A CA 2.395 54.364 52.037 -0.114 0.000 0.624 268 A CB -0.975 18.014 19.000 -0.018 0.000 0.822 268 A HN 0.586 nan 8.150 nan 0.000 0.444 269 A N -0.220 122.516 122.820 -0.140 0.000 1.892 269 A HA 0.039 4.359 4.320 0.000 0.000 0.218 269 A C 2.528 179.988 177.584 -0.207 0.000 1.188 269 A CA 2.643 54.572 52.037 -0.180 0.000 0.631 269 A CB -1.127 17.804 19.000 -0.115 0.000 0.822 269 A HN 1.210 nan 8.150 nan 0.000 0.447 270 A N -0.875 121.843 122.820 -0.171 0.000 1.969 270 A HA 0.088 4.408 4.320 0.000 0.000 0.218 270 A C 2.155 179.649 177.584 -0.150 0.000 1.169 270 A CA 1.345 53.292 52.037 -0.150 0.000 0.635 270 A CB -0.497 18.419 19.000 -0.140 0.000 0.810 270 A HN 0.464 nan 8.150 nan 0.000 0.445 271 L N -0.781 120.329 121.223 -0.188 0.000 2.056 271 L HA -0.153 4.187 4.340 0.000 0.000 0.207 271 L C 3.090 179.929 176.870 -0.051 0.000 1.078 271 L CA 0.971 55.714 54.840 -0.162 0.000 0.749 271 L CB -0.510 41.344 42.059 -0.341 0.000 0.901 271 L HN 0.419 nan 8.230 nan 0.000 0.433 272 A N 0.170 122.858 122.820 -0.219 0.000 1.851 272 A HA -0.301 4.019 4.320 0.000 0.000 0.216 272 A C 2.187 179.563 177.584 -0.348 0.000 1.195 272 A CA 2.061 53.840 52.037 -0.431 0.000 0.622 272 A CB -0.686 17.738 19.000 -0.959 0.000 0.831 272 A HN 0.408 nan 8.150 nan 0.000 0.444 273 E N 0.994 121.014 120.200 -0.299 0.000 2.114 273 E HA -0.197 4.153 4.350 0.000 0.000 0.199 273 E C 1.993 178.541 176.600 -0.087 0.000 1.008 273 E CA 2.214 58.508 56.400 -0.177 0.000 0.810 273 E CB -0.419 29.202 29.700 -0.132 0.000 0.739 273 E HN 0.665 nan 8.360 nan 0.000 0.456 274 S N -1.681 113.993 115.700 -0.043 0.000 2.593 274 S HA 0.259 4.729 4.470 0.000 0.000 0.217 274 S C 1.275 175.873 174.600 -0.003 0.000 0.966 274 S CA 0.357 58.561 58.200 0.007 0.000 0.914 274 S CB 0.164 63.399 63.200 0.060 0.000 0.776 274 S HN 0.642 nan 8.310 nan 0.000 0.523 275 G N 0.425 109.214 108.800 -0.018 0.000 2.215 275 G HA2 -0.177 3.783 3.960 0.000 0.000 0.198 275 G HA3 -0.177 3.783 3.960 0.000 0.000 0.198 275 G C -0.374 174.425 174.900 -0.169 0.000 1.047 275 G CA -0.654 44.401 45.100 -0.074 0.000 0.747 275 G HN 0.425 nan 8.290 nan 0.000 0.495 276 F N 0.787 120.676 119.950 -0.102 0.000 2.404 276 F HA 0.447 4.974 4.527 0.000 0.000 0.358 276 F C -1.643 174.110 175.800 -0.078 0.000 1.120 276 F CA -2.350 55.599 58.000 -0.084 0.000 1.144 276 F CB 1.675 40.608 39.000 -0.112 0.000 1.133 276 F HN -0.125 nan 8.300 nan 0.000 0.495 277 P HA 0.011 nan 4.420 nan 0.000 0.263 277 P C -0.824 176.483 177.300 0.011 0.000 1.345 277 P CA 0.338 63.460 63.100 0.037 0.000 1.119 277 P CB 0.063 31.862 31.700 0.165 0.000 1.363 278 V N 5.030 124.790 119.914 -0.257 0.000 2.448 278 V HA 0.429 4.549 4.120 0.000 0.000 0.295 278 V C -0.249 175.630 176.094 -0.357 0.000 1.025 278 V CA -0.364 61.879 62.300 -0.095 0.000 0.859 278 V CB 1.198 33.016 31.823 -0.009 0.000 0.988 278 V HN 0.234 nan 8.190 nan 0.000 0.431 279 F N 3.657 123.747 119.950 0.235 0.000 2.552 279 F HA 0.822 5.349 4.527 0.000 0.000 0.369 279 F C 0.281 176.163 175.800 0.137 0.000 1.112 279 F CA -0.309 57.849 58.000 0.263 0.000 1.129 279 F CB 1.649 40.773 39.000 0.206 0.000 1.360 279 F HN 0.619 nan 8.300 nan 0.000 0.473 280 A N 2.860 125.853 122.820 0.288 0.000 2.583 280 A HA 0.721 5.041 4.320 0.000 0.000 0.298 280 A C -2.049 175.703 177.584 0.280 0.000 1.055 280 A CA -0.873 51.200 52.037 0.060 0.000 0.714 280 A CB 0.585 19.627 19.000 0.070 0.000 1.277 280 A HN 0.792 nan 8.150 nan 0.000 0.406 281 W N 0.944 122.287 121.300 0.072 0.000 3.005 281 W HA 0.750 5.410 4.660 0.000 0.000 0.343 281 W C -0.731 175.816 176.519 0.046 0.000 1.243 281 W CA -0.815 56.559 57.345 0.048 0.000 1.186 281 W CB 0.756 30.243 29.460 0.045 0.000 1.453 281 W HN 0.802 nan 8.180 nan 0.000 0.575 282 K N 0.999 121.574 120.400 0.293 0.000 2.295 282 K HA 0.450 4.770 4.320 0.000 0.000 0.270 282 K C 0.972 177.728 176.600 0.260 0.000 1.011 282 K CA 0.526 56.934 56.287 0.201 0.000 0.953 282 K CB 0.561 33.169 32.500 0.179 0.000 0.956 282 K HN 1.428 nan 8.250 nan 0.000 0.477 283 G N 2.588 111.518 108.800 0.216 0.000 2.338 283 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 283 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 283 G C -0.314 174.690 174.900 0.174 0.000 1.040 283 G CA 0.498 45.745 45.100 0.244 0.000 1.004 283 G HN 0.742 nan 8.290 nan 0.000 0.509 284 E N 0.034 120.202 120.200 -0.054 0.000 2.409 284 E HA 0.434 4.784 4.350 0.000 0.000 0.257 284 E C 1.143 177.708 176.600 -0.058 0.000 1.150 284 E CA 0.492 56.794 56.400 -0.163 0.000 0.942 284 E CB 0.512 29.916 29.700 -0.493 0.000 0.979 284 E HN 0.596 nan 8.360 nan 0.000 0.447 285 S N 0.754 116.464 115.700 0.017 0.000 2.690 285 S HA 0.186 4.656 4.470 0.000 0.000 0.291 285 S C 0.869 175.475 174.600 0.010 0.000 1.138 285 S CA -0.856 57.361 58.200 0.028 0.000 1.013 285 S CB 1.537 64.792 63.200 0.091 0.000 1.053 285 S HN 0.461 nan 8.310 nan 0.000 0.539 286 E N 1.168 121.395 120.200 0.045 0.000 2.097 286 E HA -0.177 4.173 4.350 0.000 0.000 0.196 286 E C 1.133 177.906 176.600 0.288 0.000 1.000 286 E CA 1.754 58.224 56.400 0.116 0.000 0.804 286 E CB -0.374 29.437 29.700 0.184 0.000 0.740 286 E HN 0.727 nan 8.360 nan 0.000 0.454 287 D N 0.713 121.280 120.400 0.278 0.000 2.162 287 D HA -0.102 4.538 4.640 0.000 0.000 0.203 287 D C 1.443 177.924 176.300 0.302 0.000 0.967 287 D CA 0.725 54.940 54.000 0.359 0.000 0.840 287 D CB -0.449 40.509 40.800 0.264 0.000 0.972 287 D HN 0.125 nan 8.370 nan 0.000 0.482 288 D N 0.433 120.940 120.400 0.179 0.000 2.149 288 D HA -0.159 4.481 4.640 0.000 0.000 0.198 288 D C 1.734 178.051 176.300 0.028 0.000 0.990 288 D CA 0.365 54.441 54.000 0.126 0.000 0.839 288 D CB -0.566 40.298 40.800 0.107 0.000 0.948 288 D HN 0.154 nan 8.370 nan 0.000 0.460 289 F N 0.303 120.094 119.950 -0.266 0.000 2.065 289 F HA -0.202 4.325 4.527 0.000 0.000 0.298 289 F C 1.808 177.292 175.800 -0.527 0.000 1.112 289 F CA 1.530 59.223 58.000 -0.510 0.000 1.212 289 F CB -0.685 37.878 39.000 -0.728 0.000 0.975 289 F HN -0.012 nan 8.300 nan 0.000 0.476 290 W N -1.575 119.530 121.300 -0.325 0.000 2.436 290 W HA -0.086 4.574 4.660 0.000 0.000 0.284 290 W C 2.257 178.396 176.519 -0.633 0.000 1.225 290 W CA 0.669 57.563 57.345 -0.751 0.000 1.271 290 W CB -1.207 27.871 29.460 -0.637 0.000 1.114 290 W HN 0.194 nan 8.180 nan 0.000 0.559 291 W N 0.317 121.502 121.300 -0.192 0.000 2.335 291 W HA -0.286 4.374 4.660 0.000 0.000 0.311 291 W C 2.343 178.734 176.519 -0.214 0.000 1.213 291 W CA 2.230 59.506 57.345 -0.114 0.000 1.274 291 W CB -0.774 28.702 29.460 0.026 0.000 1.148 291 W HN -0.221 nan 8.180 nan 0.000 0.498 292 C N -0.163 119.192 119.300 0.091 0.000 2.436 292 C HA -0.210 4.250 4.460 0.000 0.000 0.277 292 C C 2.672 177.473 174.990 -0.315 0.000 1.241 292 C CA 1.259 60.268 59.018 -0.015 0.000 1.721 292 C CB -1.489 26.229 27.740 -0.038 0.000 2.043 292 C HN 0.350 nan 8.230 nan 0.000 0.472 293 I N 0.735 121.008 120.570 -0.494 0.000 2.118 293 I HA -0.276 3.894 4.170 0.000 0.000 0.241 293 I C 2.483 178.315 176.117 -0.474 0.000 1.070 293 I CA 1.976 62.950 61.300 -0.543 0.000 1.327 293 I CB -0.571 36.964 38.000 -0.774 0.000 1.034 293 I HN 0.429 nan 8.210 nan 0.000 0.405 294 D N 0.465 120.539 120.400 -0.543 0.000 2.144 294 D HA -0.178 4.462 4.640 0.000 0.000 0.199 294 D C 2.232 178.293 176.300 -0.397 0.000 0.984 294 D CA 1.055 54.886 54.000 -0.282 0.000 0.834 294 D CB 0.069 40.791 40.800 -0.130 0.000 0.955 294 D HN 0.154 nan 8.370 nan 0.000 0.465 295 R N 0.266 120.359 120.500 -0.679 0.000 2.152 295 R HA -0.066 4.274 4.340 0.000 0.000 0.232 295 R C 2.546 178.363 176.300 -0.805 0.000 1.117 295 R CA 0.300 55.822 56.100 -0.964 0.000 0.981 295 R CB -1.364 27.923 30.300 -1.688 0.000 0.870 295 R HN 0.345 nan 8.270 nan 0.000 0.451 296 C N -0.102 118.890 119.300 -0.514 0.000 2.432 296 C HA -0.034 4.426 4.460 0.000 0.000 0.277 296 C C 2.804 177.759 174.990 -0.058 0.000 1.249 296 C CA 0.595 59.509 59.018 -0.173 0.000 1.725 296 C CB -0.670 27.021 27.740 -0.081 0.000 2.028 296 C HN 0.195 nan 8.230 nan 0.000 0.477 297 V N 0.511 120.358 119.914 -0.111 0.000 2.591 297 V HA 0.003 4.123 4.120 0.000 0.000 0.249 297 V C 0.726 176.733 176.094 -0.146 0.000 1.053 297 V CA 1.362 63.610 62.300 -0.087 0.000 1.068 297 V CB -0.530 31.199 31.823 -0.156 0.000 0.689 297 V HN 0.709 nan 8.190 nan 0.000 0.462 298 N N 0.069 118.659 118.700 -0.183 0.000 2.572 298 N HA 0.367 5.107 4.740 0.000 0.000 0.287 298 N C -1.570 173.860 175.510 -0.134 0.000 1.136 298 N CA 0.028 52.979 53.050 -0.165 0.000 0.900 298 N CB 2.246 40.595 38.487 -0.230 0.000 1.484 298 N HN -0.024 nan 8.380 nan 0.000 0.526 299 V N 2.537 122.408 119.914 -0.072 0.000 5.302 299 V HA -0.145 3.975 4.120 0.000 0.000 0.281 299 V C 0.870 177.001 176.094 0.062 0.000 0.960 299 V CA 0.223 62.533 62.300 0.016 0.000 1.579 299 V CB -1.134 30.763 31.823 0.123 0.000 1.057 299 V HN 0.966 nan 8.190 nan 0.000 0.444 300 E N 2.050 122.274 120.200 0.041 0.000 3.615 300 E HA -0.347 4.003 4.350 0.000 0.000 0.480 300 E C 1.503 178.150 176.600 0.079 0.000 1.619 300 E CA 3.087 59.520 56.400 0.055 0.000 1.262 300 E CB -0.411 29.320 29.700 0.051 0.000 1.130 300 E HN 1.378 nan 8.360 nan 0.000 0.365 301 G N -1.325 107.544 108.800 0.114 0.000 3.993 301 G HA2 0.232 4.192 3.960 0.000 0.000 0.294 301 G HA3 0.232 4.192 3.960 0.000 0.000 0.294 301 G C -1.407 173.592 174.900 0.165 0.000 1.043 301 G CA -0.044 45.120 45.100 0.107 0.000 0.839 301 G HN 0.309 nan 8.290 nan 0.000 0.516 302 W N 1.430 122.716 121.300 -0.024 0.000 2.424 302 W HA 0.615 5.275 4.660 0.000 0.000 0.318 302 W C -0.070 176.423 176.519 -0.043 0.000 1.016 302 W CA -0.637 56.693 57.345 -0.025 0.000 1.268 302 W CB 1.227 30.676 29.460 -0.020 0.000 1.297 302 W HN 0.165 nan 8.180 nan 0.000 0.428 303 Q N 7.191 126.771 119.800 -0.368 0.000 2.347 303 Q HA 0.473 4.813 4.340 0.000 0.000 0.262 303 Q C -2.598 172.928 176.000 -0.791 0.000 0.980 303 Q CA -2.015 53.540 55.803 -0.413 0.000 0.867 303 Q CB 0.645 29.240 28.738 -0.240 0.000 1.242 303 Q HN 0.424 nan 8.270 nan 0.000 0.453 304 P HA 0.058 nan 4.420 nan 0.000 0.268 304 P C -0.474 176.594 177.300 -0.388 0.000 1.204 304 P CA -0.007 62.662 63.100 -0.718 0.000 0.768 304 P CB 0.833 32.340 31.700 -0.322 0.000 0.842 305 N N 1.904 120.416 118.700 -0.313 0.000 2.184 305 N HA 0.098 4.838 4.740 0.000 0.000 0.206 305 N C 0.007 175.459 175.510 -0.096 0.000 1.151 305 N CA 0.223 53.175 53.050 -0.164 0.000 0.878 305 N CB 0.250 38.681 38.487 -0.092 0.000 1.014 305 N HN 0.229 nan 8.380 nan 0.000 0.512 306 M N 0.796 120.334 119.600 -0.103 0.000 2.484 306 M HA 0.459 4.939 4.480 0.000 0.000 0.289 306 M C -1.372 174.887 176.300 -0.069 0.000 1.206 306 M CA -0.410 54.852 55.300 -0.064 0.000 0.892 306 M CB 2.689 35.268 32.600 -0.036 0.000 1.712 306 M HN -0.133 nan 8.290 nan 0.000 0.462 307 I N 3.003 123.531 120.570 -0.071 0.000 2.465 307 I HA 0.509 4.679 4.170 0.000 0.000 0.291 307 I C -1.153 174.916 176.117 -0.080 0.000 1.014 307 I CA -0.956 60.297 61.300 -0.078 0.000 1.093 307 I CB 2.369 40.340 38.000 -0.049 0.000 1.267 307 I HN 0.483 nan 8.210 nan 0.000 0.431 308 L N 6.525 127.664 121.223 -0.141 0.000 2.343 308 L HA 0.641 4.981 4.340 0.000 0.000 0.278 308 L C -1.346 175.429 176.870 -0.159 0.000 0.996 308 L CA 0.214 54.986 54.840 -0.113 0.000 0.831 308 L CB 1.322 43.340 42.059 -0.068 0.000 1.232 308 L HN 0.468 nan 8.230 nan 0.000 0.413 309 D N 2.420 122.780 120.400 -0.068 0.000 2.756 309 D HA 0.387 5.027 4.640 0.000 0.000 0.226 309 D C -1.865 174.433 176.300 -0.003 0.000 1.186 309 D CA -0.142 53.825 54.000 -0.056 0.000 0.845 309 D CB 2.379 43.167 40.800 -0.019 0.000 1.610 309 D HN 0.530 nan 8.370 nan 0.000 0.465 310 D N 1.539 121.938 120.400 -0.002 0.000 2.375 310 D HA 0.547 5.187 4.640 0.000 0.000 0.259 310 D C 0.643 176.952 176.300 0.014 0.000 1.235 310 D CA 0.099 54.113 54.000 0.024 0.000 0.924 310 D CB 0.304 41.128 40.800 0.039 0.000 1.143 310 D HN 0.560 nan 8.370 nan 0.000 0.529 311 G N 1.743 110.569 108.800 0.044 0.000 3.033 311 G HA2 0.056 4.016 3.960 0.000 0.000 0.196 311 G HA3 0.056 4.016 3.960 0.000 0.000 0.196 311 G C 1.026 175.978 174.900 0.088 0.000 1.078 311 G CA 0.372 45.507 45.100 0.059 0.000 0.805 311 G HN 1.394 nan 8.290 nan 0.000 0.472 312 G N 0.121 108.976 108.800 0.093 0.000 2.175 312 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 312 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 312 G C 0.672 175.694 174.900 0.205 0.000 0.982 312 G CA 1.234 46.409 45.100 0.126 0.000 0.641 312 G HN 0.630 nan 8.290 nan 0.000 0.527 313 D N -0.143 120.385 120.400 0.215 0.000 2.137 313 D HA 0.065 4.705 4.640 0.000 0.000 0.202 313 D C 2.493 179.018 176.300 0.375 0.000 0.970 313 D CA 1.002 55.216 54.000 0.356 0.000 0.837 313 D CB -0.114 40.864 40.800 0.296 0.000 0.981 313 D HN 0.460 nan 8.370 nan 0.000 0.475 314 L N 0.583 121.904 121.223 0.164 0.000 2.046 314 L HA -0.155 4.185 4.340 0.000 0.000 0.208 314 L C 2.035 179.063 176.870 0.264 0.000 1.077 314 L CA 1.335 56.258 54.840 0.139 0.000 0.747 314 L CB -0.377 41.663 42.059 -0.030 0.000 0.896 314 L HN -0.033 nan 8.230 nan 0.000 0.432 315 T N -1.414 113.286 114.554 0.243 0.000 2.708 315 T HA -0.250 4.100 4.350 0.000 0.000 0.266 315 T C 1.790 176.695 174.700 0.342 0.000 1.037 315 T CA 1.481 63.761 62.100 0.299 0.000 1.146 315 T CB -0.529 68.482 68.868 0.239 0.000 0.865 315 T HN 0.547 nan 8.240 nan 0.000 0.435 316 H N -0.228 118.983 119.070 0.235 0.000 2.290 316 H HA -0.160 4.396 4.556 0.000 0.000 0.298 316 H C 2.313 177.802 175.328 0.269 0.000 1.087 316 H CA 1.827 57.997 56.048 0.202 0.000 1.291 316 H CB -0.530 29.356 29.762 0.207 0.000 1.369 316 H HN 0.501 nan 8.280 nan 0.000 0.492 317 W N 1.692 123.078 121.300 0.144 0.000 2.302 317 W HA -0.234 4.426 4.660 0.000 0.000 0.320 317 W C 2.449 179.011 176.519 0.070 0.000 1.241 317 W CA 1.823 59.216 57.345 0.079 0.000 1.264 317 W CB -0.546 29.064 29.460 0.250 0.000 1.154 317 W HN 0.249 nan 8.180 nan 0.000 0.483 318 I N -0.603 120.188 120.570 0.369 0.000 2.286 318 I HA -0.349 3.821 4.170 0.000 0.000 0.248 318 I C 2.392 178.618 176.117 0.182 0.000 1.115 318 I CA 1.554 63.062 61.300 0.347 0.000 1.392 318 I CB -1.012 37.223 38.000 0.393 0.000 1.065 318 I HN -0.035 nan 8.210 nan 0.000 0.418 319 Y N 2.330 122.541 120.300 -0.148 0.000 2.070 319 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 319 Y C 2.572 178.197 175.900 -0.458 0.000 1.148 319 Y CA 1.747 59.472 58.100 -0.624 0.000 1.125 319 Y CB -0.077 37.910 38.460 -0.788 0.000 0.975 319 Y HN -0.072 nan 8.280 nan 0.000 0.492 320 K N 0.291 120.425 120.400 -0.443 0.000 2.007 320 K HA -0.095 4.225 4.320 0.000 0.000 0.206 320 K C 2.029 178.301 176.600 -0.547 0.000 1.047 320 K CA 1.500 57.470 56.287 -0.528 0.000 0.937 320 K CB -0.315 31.837 32.500 -0.581 0.000 0.718 320 K HN 0.334 nan 8.250 nan 0.000 0.438 321 K N -0.265 119.761 120.400 -0.623 0.000 2.243 321 K HA -0.015 4.305 4.320 0.000 0.000 0.201 321 K C 0.339 176.442 176.600 -0.828 0.000 1.051 321 K CA 0.711 56.514 56.287 -0.807 0.000 0.970 321 K CB 0.293 32.104 32.500 -1.148 0.000 0.755 321 K HN 0.159 nan 8.250 nan 0.000 0.465 322 Y N 0.340 120.489 120.300 -0.251 0.000 2.473 322 Y HA 0.183 4.733 4.550 0.000 0.000 0.345 322 Y C -1.891 173.950 175.900 -0.099 0.000 0.932 322 Y CA -1.915 56.106 58.100 -0.131 0.000 1.124 322 Y CB 0.878 39.311 38.460 -0.045 0.000 1.162 322 Y HN 0.012 nan 8.280 nan 0.000 0.629 323 P HA -0.195 nan 4.420 nan 0.000 0.216 323 P C 0.777 178.086 177.300 0.015 0.000 1.150 323 P CA 1.632 64.645 63.100 -0.145 0.000 0.843 323 P CB 0.559 32.098 31.700 -0.269 0.000 0.787 324 N N -0.548 118.162 118.700 0.017 0.000 2.171 324 N HA -0.075 4.665 4.740 0.000 0.000 0.184 324 N C 1.914 177.459 175.510 0.059 0.000 1.021 324 N CA 0.872 53.941 53.050 0.032 0.000 0.854 324 N CB -0.830 37.663 38.487 0.011 0.000 0.994 324 N HN 0.193 nan 8.380 nan 0.000 0.426 325 M N -0.131 119.521 119.600 0.087 0.000 2.108 325 M HA -0.167 4.313 4.480 0.000 0.000 0.261 325 M C 1.944 178.289 176.300 0.076 0.000 1.066 325 M CA 1.371 56.707 55.300 0.059 0.000 1.107 325 M CB -0.205 32.430 32.600 0.058 0.000 1.356 325 M HN -0.011 nan 8.290 nan 0.000 0.406 326 F N 1.498 121.452 119.950 0.007 0.000 2.087 326 F HA -0.303 4.224 4.527 0.000 0.000 0.299 326 F C 2.004 177.815 175.800 0.018 0.000 1.100 326 F CA 2.025 60.040 58.000 0.025 0.000 1.226 326 F CB -0.229 38.794 39.000 0.038 0.000 0.983 326 F HN 0.124 nan 8.300 nan 0.000 0.479 327 K N -0.442 120.036 120.400 0.130 0.000 2.362 327 K HA -0.106 4.214 4.320 0.000 0.000 0.200 327 K C 1.630 178.206 176.600 -0.040 0.000 1.046 327 K CA 0.742 57.059 56.287 0.050 0.000 0.952 327 K CB -0.134 32.411 32.500 0.074 0.000 0.753 327 K HN 0.216 nan 8.250 nan 0.000 0.466 328 K N 0.683 121.050 120.400 -0.055 0.000 2.365 328 K HA 0.071 4.391 4.320 0.000 0.000 0.197 328 K C 0.818 177.349 176.600 -0.114 0.000 1.042 328 K CA 0.255 56.497 56.287 -0.075 0.000 0.987 328 K CB 0.067 32.525 32.500 -0.069 0.000 0.779 328 K HN 0.075 nan 8.250 nan 0.000 0.484 329 I N 2.725 123.186 120.570 -0.183 0.000 2.587 329 I HA -0.063 4.107 4.170 0.000 0.000 0.284 329 I C 1.377 177.405 176.117 -0.148 0.000 1.134 329 I CA 0.161 61.340 61.300 -0.203 0.000 1.410 329 I CB 0.634 38.432 38.000 -0.337 0.000 1.392 329 I HN -0.118 nan 8.210 nan 0.000 0.545 330 K N 4.504 124.857 120.400 -0.078 0.000 2.211 330 K HA 0.072 4.392 4.320 0.000 0.000 0.203 330 K C 0.850 177.430 176.600 -0.034 0.000 1.050 330 K CA 0.314 56.582 56.287 -0.032 0.000 0.945 330 K CB 0.071 32.592 32.500 0.035 0.000 0.732 330 K HN 0.851 nan 8.250 nan 0.000 0.451 331 G N 0.160 108.925 108.800 -0.058 0.000 2.691 331 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 331 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 331 G C -1.465 173.389 174.900 -0.077 0.000 1.471 331 G CA -0.753 44.310 45.100 -0.061 0.000 0.912 331 G HN -0.014 nan 8.290 nan 0.000 0.553 332 I N 1.178 121.702 120.570 -0.077 0.000 2.433 332 I HA 0.500 4.670 4.170 0.000 0.000 0.292 332 I C -0.466 175.624 176.117 -0.046 0.000 1.001 332 I CA -1.180 60.083 61.300 -0.061 0.000 1.119 332 I CB 2.370 40.339 38.000 -0.053 0.000 1.289 332 I HN 0.177 nan 8.210 nan 0.000 0.438 333 V N 5.133 125.029 119.914 -0.031 0.000 2.407 333 V HA 0.408 4.528 4.120 0.000 0.000 0.291 333 V C -0.490 175.602 176.094 -0.003 0.000 1.018 333 V CA -0.529 61.762 62.300 -0.015 0.000 0.842 333 V CB 1.673 33.496 31.823 -0.000 0.000 0.996 333 V HN 0.695 nan 8.190 nan 0.000 0.426 334 E N 3.153 123.355 120.200 0.002 0.000 2.222 334 E HA 0.486 4.836 4.350 0.000 0.000 0.267 334 E C 0.228 176.849 176.600 0.035 0.000 0.884 334 E CA -0.444 55.967 56.400 0.017 0.000 0.764 334 E CB 2.203 31.910 29.700 0.012 0.000 1.169 334 E HN 0.580 nan 8.360 nan 0.000 0.413 335 E N 2.368 122.597 120.200 0.048 0.000 2.251 335 E HA 0.116 4.466 4.350 0.000 0.000 0.194 335 E C -0.133 176.510 176.600 0.072 0.000 0.964 335 E CA 0.510 56.947 56.400 0.063 0.000 0.868 335 E CB 0.197 29.941 29.700 0.073 0.000 0.828 335 E HN 0.411 nan 8.360 nan 0.000 0.481 336 S N -0.510 115.234 115.700 0.073 0.000 2.584 336 S HA 0.171 4.641 4.470 0.000 0.000 0.273 336 S C 1.363 176.017 174.600 0.090 0.000 1.311 336 S CA -0.411 57.837 58.200 0.081 0.000 1.034 336 S CB 1.716 64.963 63.200 0.079 0.000 0.939 336 S HN -0.036 nan 8.310 nan 0.000 0.513 337 V N 2.975 122.944 119.914 0.092 0.000 2.287 337 V HA -0.194 3.926 4.120 0.000 0.000 0.248 337 V C 2.770 178.941 176.094 0.129 0.000 1.053 337 V CA 2.664 65.027 62.300 0.105 0.000 1.027 337 V CB -1.358 30.515 31.823 0.084 0.000 0.646 337 V HN 1.068 nan 8.190 nan 0.000 0.447 338 T N -0.180 114.439 114.554 0.108 0.000 2.737 338 T HA -0.097 4.253 4.350 0.000 0.000 0.265 338 T C 1.846 176.638 174.700 0.153 0.000 1.038 338 T CA 1.473 63.647 62.100 0.123 0.000 1.144 338 T CB -0.643 68.275 68.868 0.083 0.000 0.866 338 T HN 0.637 nan 8.240 nan 0.000 0.434 339 G N 1.043 109.911 108.800 0.113 0.000 2.446 339 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 339 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 339 G C 1.710 176.658 174.900 0.080 0.000 1.168 339 G CA 0.997 46.152 45.100 0.093 0.000 0.771 339 G HN 0.428 nan 8.290 nan 0.000 0.551 340 V N 0.708 120.679 119.914 0.095 0.000 2.287 340 V HA -0.239 3.881 4.120 0.000 0.000 0.248 340 V C 2.428 178.616 176.094 0.157 0.000 1.053 340 V CA 2.478 64.825 62.300 0.079 0.000 1.027 340 V CB -0.768 31.138 31.823 0.137 0.000 0.646 340 V HN 0.653 nan 8.190 nan 0.000 0.447 341 H N 0.834 119.993 119.070 0.148 0.000 2.319 341 H HA -0.209 4.347 4.556 0.000 0.000 0.297 341 H C 2.434 177.833 175.328 0.118 0.000 1.097 341 H CA 2.335 58.485 56.048 0.169 0.000 1.285 341 H CB -0.120 29.706 29.762 0.105 0.000 1.368 341 H HN 0.332 nan 8.280 nan 0.000 0.495 342 R N -0.212 120.299 120.500 0.018 0.000 2.096 342 R HA -0.079 4.261 4.340 0.000 0.000 0.235 342 R C 2.619 178.852 176.300 -0.111 0.000 1.127 342 R CA 1.480 57.540 56.100 -0.066 0.000 0.968 342 R CB -0.272 30.044 30.300 0.026 0.000 0.861 342 R HN 0.349 nan 8.270 nan 0.000 0.440 343 L N -0.791 120.372 121.223 -0.100 0.000 2.046 343 L HA -0.187 4.153 4.340 0.000 0.000 0.208 343 L C 1.997 178.743 176.870 -0.206 0.000 1.077 343 L CA 1.255 55.996 54.840 -0.165 0.000 0.747 343 L CB -0.395 41.532 42.059 -0.219 0.000 0.896 343 L HN 0.165 nan 8.230 nan 0.000 0.432 344 Y N -0.256 119.979 120.300 -0.109 0.000 2.352 344 Y HA -0.191 4.359 4.550 0.000 0.000 0.292 344 Y C 2.755 178.564 175.900 -0.153 0.000 1.136 344 Y CA 0.755 58.785 58.100 -0.117 0.000 1.227 344 Y CB -0.200 38.200 38.460 -0.100 0.000 0.991 344 Y HN 0.177 nan 8.280 nan 0.000 0.545 345 Q N -0.156 119.587 119.800 -0.094 0.000 2.172 345 Q HA -0.075 4.266 4.340 0.000 0.000 0.200 345 Q C 2.410 178.359 176.000 -0.084 0.000 0.964 345 Q CA 0.958 56.685 55.803 -0.126 0.000 0.855 345 Q CB -0.537 28.071 28.738 -0.218 0.000 0.918 345 Q HN 0.504 nan 8.270 nan 0.000 0.444 346 L N -0.187 120.972 121.223 -0.105 0.000 2.005 346 L HA -0.168 4.172 4.340 0.000 0.000 0.207 346 L C 2.492 179.340 176.870 -0.037 0.000 1.072 346 L CA 1.365 56.144 54.840 -0.102 0.000 0.744 346 L CB -0.594 41.370 42.059 -0.159 0.000 0.895 346 L HN 0.202 nan 8.230 nan 0.000 0.433 347 S N -0.088 115.595 115.700 -0.029 0.000 2.365 347 S HA -0.299 4.171 4.470 0.000 0.000 0.225 347 S C 2.125 176.736 174.600 0.018 0.000 1.039 347 S CA 1.909 60.110 58.200 0.000 0.000 1.033 347 S CB -0.206 62.992 63.200 -0.002 0.000 0.887 347 S HN 0.278 nan 8.310 nan 0.000 0.447 348 K N 0.524 120.937 120.400 0.022 0.000 2.044 348 K HA -0.122 4.198 4.320 0.000 0.000 0.210 348 K C 2.054 178.660 176.600 0.009 0.000 1.049 348 K CA 1.495 57.792 56.287 0.016 0.000 0.927 348 K CB -0.574 31.930 32.500 0.007 0.000 0.713 348 K HN 0.447 nan 8.250 nan 0.000 0.443 349 A N -0.180 122.642 122.820 0.003 0.000 2.168 349 A HA 0.090 4.410 4.320 0.000 0.000 0.215 349 A C 1.436 179.031 177.584 0.019 0.000 1.152 349 A CA 1.350 53.391 52.037 0.008 0.000 0.716 349 A CB -0.407 18.595 19.000 0.002 0.000 0.794 349 A HN 0.642 nan 8.150 nan 0.000 0.465 350 G N -1.291 107.524 108.800 0.024 0.000 2.157 350 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 350 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 350 G C 0.752 175.685 174.900 0.055 0.000 0.979 350 G CA 0.557 45.678 45.100 0.035 0.000 0.650 350 G HN 0.359 nan 8.290 nan 0.000 0.529 351 K N -0.697 119.739 120.400 0.061 0.000 2.374 351 K HA 0.304 4.625 4.320 0.000 0.000 0.196 351 K C 0.874 177.572 176.600 0.163 0.000 1.023 351 K CA -0.254 56.101 56.287 0.113 0.000 1.103 351 K CB 0.404 32.976 32.500 0.120 0.000 0.848 351 K HN 0.440 nan 8.250 nan 0.000 0.528 352 L N 2.522 123.811 121.223 0.111 0.000 2.356 352 L HA 0.047 4.387 4.340 0.000 0.000 0.282 352 L C 0.739 177.705 176.870 0.160 0.000 1.132 352 L CA -0.140 54.792 54.840 0.153 0.000 0.923 352 L CB -0.215 41.876 42.059 0.054 0.000 1.278 352 L HN 0.188 nan 8.230 nan 0.000 0.436 353 C N 2.514 121.955 119.300 0.236 0.000 2.693 353 C HA 0.572 5.032 4.460 0.000 0.000 0.286 353 C C 0.555 175.599 174.990 0.091 0.000 1.277 353 C CA -0.106 59.005 59.018 0.155 0.000 1.705 353 C CB -1.638 26.203 27.740 0.168 0.000 1.879 353 C HN 0.551 nan 8.230 nan 0.000 0.607 354 V N -3.963 115.984 119.914 0.056 0.000 2.962 354 V HA 0.832 4.952 4.120 0.000 0.000 0.313 354 V C -3.135 172.968 176.094 0.015 0.000 1.099 354 V CA -2.550 59.729 62.300 -0.035 0.000 0.971 354 V CB 1.665 33.347 31.823 -0.235 0.000 1.028 354 V HN -0.066 nan 8.190 nan 0.000 0.430 355 P HA 0.595 nan 4.420 nan 0.000 0.279 355 P C -0.717 176.597 177.300 0.024 0.000 1.239 355 P CA 0.010 63.182 63.100 0.120 0.000 0.789 355 P CB 1.292 33.079 31.700 0.145 0.000 0.933 356 A N 3.341 126.183 122.820 0.037 0.000 2.355 356 A HA 0.789 5.109 4.320 0.000 0.000 0.324 356 A C -0.751 176.822 177.584 -0.019 0.000 1.117 356 A CA -0.830 51.185 52.037 -0.036 0.000 0.785 356 A CB 1.015 19.959 19.000 -0.093 0.000 1.254 356 A HN 0.580 nan 8.150 nan 0.000 0.453 357 M N 2.635 122.204 119.600 -0.052 0.000 2.181 357 M HA 0.337 4.817 4.480 0.000 0.000 0.323 357 M C -0.692 175.597 176.300 -0.018 0.000 1.004 357 M CA -0.481 54.797 55.300 -0.037 0.000 0.941 357 M CB 1.133 33.677 32.600 -0.092 0.000 1.579 357 M HN 0.766 nan 8.290 nan 0.000 0.427 358 N N 3.786 122.490 118.700 0.007 0.000 2.422 358 N HA 0.201 4.941 4.740 0.000 0.000 0.264 358 N C -0.465 175.079 175.510 0.056 0.000 1.063 358 N CA -0.129 52.939 53.050 0.030 0.000 0.959 358 N CB 1.382 39.910 38.487 0.068 0.000 1.087 358 N HN 0.608 nan 8.380 nan 0.000 0.483 359 V N 3.540 123.487 119.914 0.054 0.000 3.483 359 V HA 0.171 4.291 4.120 0.000 0.000 0.301 359 V C 0.845 176.979 176.094 0.067 0.000 1.389 359 V CA 0.166 62.500 62.300 0.057 0.000 1.101 359 V CB -0.463 31.388 31.823 0.047 0.000 0.971 359 V HN 0.635 nan 8.190 nan 0.000 0.434 360 N N -0.072 118.674 118.700 0.077 0.000 2.322 360 N HA 0.036 4.776 4.740 0.000 0.000 0.181 360 N C 0.742 176.299 175.510 0.079 0.000 1.088 360 N CA 0.470 53.568 53.050 0.079 0.000 0.885 360 N CB 0.477 39.015 38.487 0.084 0.000 1.013 360 N HN 0.343 nan 8.380 nan 0.000 0.472 361 D N 0.137 120.587 120.400 0.084 0.000 2.349 361 D HA 0.001 4.641 4.640 0.000 0.000 0.214 361 D C 0.419 176.764 176.300 0.075 0.000 1.063 361 D CA 0.102 54.148 54.000 0.077 0.000 0.847 361 D CB 0.156 41.007 40.800 0.085 0.000 0.933 361 D HN 0.064 nan 8.370 nan 0.000 0.513 362 S N -0.257 115.492 115.700 0.081 0.000 2.560 362 S HA 0.028 4.498 4.470 0.000 0.000 0.284 362 S C 1.684 176.336 174.600 0.088 0.000 1.327 362 S CA -0.618 57.633 58.200 0.086 0.000 1.055 362 S CB 1.479 64.732 63.200 0.090 0.000 0.868 362 S HN -0.084 nan 8.310 nan 0.000 0.506 363 V N 3.891 123.859 119.914 0.090 0.000 2.332 363 V HA -0.181 3.939 4.120 0.000 0.000 0.248 363 V C 2.716 178.878 176.094 0.114 0.000 1.055 363 V CA 2.572 64.923 62.300 0.085 0.000 1.038 363 V CB -1.614 30.261 31.823 0.086 0.000 0.651 363 V HN 1.036 nan 8.190 nan 0.000 0.450 364 T N -0.663 113.983 114.554 0.153 0.000 2.701 364 T HA -0.145 4.205 4.350 0.000 0.000 0.263 364 T C 2.006 176.895 174.700 0.315 0.000 1.040 364 T CA 1.058 63.303 62.100 0.242 0.000 1.147 364 T CB -0.222 68.771 68.868 0.208 0.000 0.865 364 T HN 0.309 nan 8.240 nan 0.000 0.426 365 K N 1.265 121.784 120.400 0.198 0.000 2.063 365 K HA -0.096 4.224 4.320 0.000 0.000 0.208 365 K C 2.498 179.206 176.600 0.181 0.000 1.048 365 K CA 1.247 57.641 56.287 0.178 0.000 0.928 365 K CB -0.294 32.266 32.500 0.101 0.000 0.713 365 K HN 0.470 nan 8.250 nan 0.000 0.442 366 Q N 0.497 120.368 119.800 0.117 0.000 2.119 366 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 366 Q C 2.068 178.069 176.000 0.002 0.000 0.972 366 Q CA 1.161 56.998 55.803 0.057 0.000 0.847 366 Q CB -0.076 28.678 28.738 0.026 0.000 0.903 366 Q HN 0.266 nan 8.270 nan 0.000 0.433 367 K N 0.041 120.433 120.400 -0.013 0.000 2.026 367 K HA -0.128 4.192 4.320 0.000 0.000 0.208 367 K C 1.854 178.257 176.600 -0.328 0.000 1.048 367 K CA 1.378 57.508 56.287 -0.262 0.000 0.929 367 K CB -0.129 32.218 32.500 -0.254 0.000 0.713 367 K HN 0.053 nan 8.250 nan 0.000 0.439 368 F N 1.494 121.494 119.950 0.083 0.000 2.084 368 F HA -0.176 4.351 4.527 0.000 0.000 0.296 368 F C 2.028 177.876 175.800 0.080 0.000 1.111 368 F CA 1.270 59.388 58.000 0.195 0.000 1.224 368 F CB -0.309 38.830 39.000 0.232 0.000 0.991 368 F HN 0.026 nan 8.300 nan 0.000 0.471 369 D N -0.214 120.319 120.400 0.222 0.000 2.144 369 D HA -0.146 4.494 4.640 0.000 0.000 0.199 369 D C 1.773 178.099 176.300 0.043 0.000 0.984 369 D CA 1.157 55.232 54.000 0.125 0.000 0.834 369 D CB -0.441 40.421 40.800 0.102 0.000 0.955 369 D HN 0.246 nan 8.370 nan 0.000 0.465 370 N N -0.408 118.279 118.700 -0.022 0.000 2.368 370 N HA 0.003 4.743 4.740 0.000 0.000 0.178 370 N C 1.654 177.086 175.510 -0.129 0.000 1.021 370 N CA 0.272 53.278 53.050 -0.074 0.000 0.875 370 N CB 0.144 38.573 38.487 -0.096 0.000 1.020 370 N HN 0.160 nan 8.380 nan 0.000 0.433 371 L N -0.802 120.281 121.223 -0.233 0.000 2.488 371 L HA 0.241 4.581 4.340 0.000 0.000 0.186 371 L C 1.622 178.381 176.870 -0.184 0.000 1.124 371 L CA 0.982 55.645 54.840 -0.296 0.000 0.838 371 L CB -0.914 40.835 42.059 -0.516 0.000 1.107 371 L HN -0.106 nan 8.230 nan 0.000 0.494 372 Y N -0.348 119.879 120.300 -0.122 0.000 2.200 372 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 372 Y C 2.842 178.746 175.900 0.006 0.000 1.137 372 Y CA 1.213 59.249 58.100 -0.107 0.000 1.163 372 Y CB -1.565 36.743 38.460 -0.253 0.000 0.988 372 Y HN 0.266 nan 8.280 nan 0.000 0.518 373 C N -1.327 118.098 119.300 0.209 0.000 2.453 373 C HA -0.177 4.283 4.460 0.000 0.000 0.277 373 C C 2.962 178.005 174.990 0.088 0.000 1.262 373 C CA 0.853 59.970 59.018 0.166 0.000 1.718 373 C CB -1.325 26.517 27.740 0.170 0.000 2.031 373 C HN 0.656 nan 8.230 nan 0.000 0.480 374 C N -0.115 119.211 119.300 0.044 0.000 2.429 374 C HA -0.091 4.369 4.460 0.000 0.000 0.277 374 C C 2.858 177.846 174.990 -0.003 0.000 1.262 374 C CA 0.699 59.723 59.018 0.010 0.000 1.733 374 C CB -1.359 26.368 27.740 -0.022 0.000 2.010 374 C HN 0.573 nan 8.230 nan 0.000 0.483 375 R N 0.677 121.175 120.500 -0.004 0.000 2.113 375 R HA -0.196 4.145 4.340 0.000 0.000 0.244 375 R C 2.090 178.384 176.300 -0.010 0.000 1.142 375 R CA 1.870 57.963 56.100 -0.012 0.000 0.953 375 R CB -0.306 30.006 30.300 0.019 0.000 0.860 375 R HN 0.687 nan 8.270 nan 0.000 0.438 376 E N -0.560 119.655 120.200 0.025 0.000 2.086 376 E HA -0.094 4.257 4.350 0.000 0.000 0.190 376 E C 2.064 178.682 176.600 0.030 0.000 0.975 376 E CA 1.233 57.650 56.400 0.029 0.000 0.813 376 E CB 0.039 29.773 29.700 0.056 0.000 0.768 376 E HN 0.344 nan 8.360 nan 0.000 0.457 377 S N 1.250 116.973 115.700 0.039 0.000 2.402 377 S HA -0.156 4.314 4.470 0.000 0.000 0.229 377 S C 2.115 176.737 174.600 0.036 0.000 1.021 377 S CA 0.619 58.845 58.200 0.043 0.000 0.974 377 S CB -0.231 62.997 63.200 0.047 0.000 0.800 377 S HN 0.146 nan 8.310 nan 0.000 0.484 378 I N 1.938 122.515 120.570 0.013 0.000 2.286 378 I HA -0.034 4.136 4.170 0.000 0.000 0.248 378 I C 2.101 178.233 176.117 0.025 0.000 1.115 378 I CA 1.072 62.377 61.300 0.009 0.000 1.392 378 I CB -0.423 37.561 38.000 -0.026 0.000 1.065 378 I HN 0.329 nan 8.210 nan 0.000 0.418 379 L N -0.315 120.899 121.223 -0.014 0.000 2.072 379 L HA -0.146 4.194 4.340 0.000 0.000 0.205 379 L C 2.263 179.258 176.870 0.208 0.000 1.079 379 L CA 1.597 56.445 54.840 0.014 0.000 0.752 379 L CB -0.893 41.082 42.059 -0.139 0.000 0.906 379 L HN 0.236 nan 8.230 nan 0.000 0.436 380 D N 0.337 120.809 120.400 0.121 0.000 2.097 380 D HA -0.138 4.502 4.640 0.000 0.000 0.195 380 D C 2.125 178.488 176.300 0.105 0.000 0.989 380 D CA 1.491 55.559 54.000 0.113 0.000 0.827 380 D CB -0.086 40.760 40.800 0.076 0.000 0.966 380 D HN 0.185 nan 8.370 nan 0.000 0.456 381 G N 0.345 109.200 108.800 0.092 0.000 2.418 381 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 381 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 381 G C 1.850 176.808 174.900 0.097 0.000 1.158 381 G CA 0.667 45.815 45.100 0.080 0.000 0.771 381 G HN 0.350 nan 8.290 nan 0.000 0.545 382 L N -0.089 121.221 121.223 0.145 0.000 2.056 382 L HA -0.032 4.308 4.340 0.000 0.000 0.207 382 L C 2.996 179.931 176.870 0.109 0.000 1.078 382 L CA 0.935 55.874 54.840 0.166 0.000 0.749 382 L CB -0.249 41.997 42.059 0.312 0.000 0.901 382 L HN 0.046 nan 8.230 nan 0.000 0.433 383 K N 0.200 120.680 120.400 0.134 0.000 2.026 383 K HA -0.206 4.114 4.320 0.000 0.000 0.208 383 K C 2.157 178.767 176.600 0.017 0.000 1.048 383 K CA 1.339 57.640 56.287 0.023 0.000 0.929 383 K CB -0.418 32.118 32.500 0.060 0.000 0.713 383 K HN 0.115 nan 8.250 nan 0.000 0.439 384 R N 1.236 121.762 120.500 0.044 0.000 2.081 384 R HA -0.105 4.235 4.340 0.000 0.000 0.235 384 R C 2.099 178.415 176.300 0.025 0.000 1.131 384 R CA 2.411 58.530 56.100 0.032 0.000 0.960 384 R CB -0.760 29.564 30.300 0.040 0.000 0.856 384 R HN 0.381 nan 8.270 nan 0.000 0.436 385 T N -4.201 110.374 114.554 0.034 0.000 3.009 385 T HA -0.012 4.338 4.350 0.000 0.000 0.258 385 T C 1.607 176.325 174.700 0.030 0.000 1.063 385 T CA 1.066 63.187 62.100 0.035 0.000 1.139 385 T CB -0.067 68.830 68.868 0.048 0.000 0.890 385 T HN 0.422 nan 8.240 nan 0.000 0.471 386 T N -2.107 112.458 114.554 0.018 0.000 2.986 386 T HA 0.197 4.547 4.350 0.000 0.000 0.264 386 T C 0.178 174.862 174.700 -0.027 0.000 0.964 386 T CA 0.322 62.427 62.100 0.008 0.000 0.895 386 T CB 0.015 68.889 68.868 0.010 0.000 1.163 386 T HN 0.182 nan 8.240 nan 0.000 0.517 387 D N 1.877 122.250 120.400 -0.046 0.000 2.882 387 D HA -0.165 4.475 4.640 0.000 0.000 0.229 387 D C 0.421 176.639 176.300 -0.137 0.000 1.167 387 D CA 1.194 55.148 54.000 -0.077 0.000 0.759 387 D CB -2.068 38.703 40.800 -0.048 0.000 1.088 387 D HN 0.791 nan 8.370 nan 0.000 0.425 388 M N -1.556 117.928 119.600 -0.193 0.000 2.226 388 M HA 0.354 4.834 4.480 0.000 0.000 0.324 388 M C 0.728 176.778 176.300 -0.417 0.000 1.112 388 M CA -0.415 54.737 55.300 -0.247 0.000 1.176 388 M CB 0.860 33.328 32.600 -0.220 0.000 1.430 388 M HN 0.134 nan 8.290 nan 0.000 0.462 389 M N 1.031 120.447 119.600 -0.307 0.000 2.318 389 M HA 0.396 4.876 4.480 0.000 0.000 0.347 389 M C -1.263 174.873 176.300 -0.273 0.000 1.175 389 M CA -0.397 54.712 55.300 -0.319 0.000 1.075 389 M CB 1.101 33.620 32.600 -0.136 0.000 1.614 389 M HN 0.772 nan 8.290 nan 0.000 0.456 390 F N 1.557 121.509 119.950 0.005 0.000 2.387 390 F HA 0.292 4.819 4.527 0.000 0.000 0.294 390 F C 1.825 177.625 175.800 0.000 0.000 1.093 390 F CA 0.223 58.225 58.000 0.003 0.000 1.420 390 F CB -0.657 38.346 39.000 0.005 0.000 1.086 390 F HN 0.823 nan 8.300 nan 0.000 0.531 391 G N -0.344 108.554 108.800 0.163 0.000 2.272 391 G HA2 0.339 4.299 3.960 0.000 0.000 0.247 391 G HA3 0.339 4.299 3.960 0.000 0.000 0.247 391 G C 1.204 176.142 174.900 0.063 0.000 1.272 391 G CA 0.252 45.410 45.100 0.096 0.000 0.921 391 G HN 0.740 nan 8.290 nan 0.000 0.495 392 G N 1.531 110.362 108.800 0.051 0.000 2.184 392 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 392 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 392 G C 0.718 175.640 174.900 0.038 0.000 0.975 392 G CA 0.601 45.722 45.100 0.035 0.000 0.642 392 G HN 0.744 nan 8.290 nan 0.000 0.536 393 K N 0.942 121.375 120.400 0.055 0.000 2.448 393 K HA 0.193 4.513 4.320 0.000 0.000 0.278 393 K C 0.713 177.332 176.600 0.032 0.000 1.009 393 K CA 0.245 56.566 56.287 0.056 0.000 0.995 393 K CB 0.504 33.062 32.500 0.096 0.000 0.917 393 K HN 0.553 nan 8.250 nan 0.000 0.481 394 Q N 1.741 121.569 119.800 0.047 0.000 2.296 394 Q HA 0.314 4.654 4.340 0.000 0.000 0.257 394 Q C -0.633 175.404 176.000 0.062 0.000 0.942 394 Q CA -0.552 55.285 55.803 0.058 0.000 0.939 394 Q CB 1.423 30.273 28.738 0.185 0.000 1.198 394 Q HN 0.206 nan 8.270 nan 0.000 0.429 395 V N 2.710 122.612 119.914 -0.020 0.000 2.680 395 V HA 0.470 4.590 4.120 0.000 0.000 0.309 395 V C -0.733 175.391 176.094 0.050 0.000 1.052 395 V CA -0.891 61.415 62.300 0.010 0.000 0.908 395 V CB 2.043 33.849 31.823 -0.028 0.000 1.001 395 V HN 0.490 nan 8.190 nan 0.000 0.431 396 V N 5.419 125.385 119.914 0.086 0.000 2.448 396 V HA 0.621 4.741 4.120 0.000 0.000 0.295 396 V C -0.684 175.418 176.094 0.014 0.000 1.025 396 V CA -0.259 62.096 62.300 0.092 0.000 0.859 396 V CB 1.997 33.885 31.823 0.109 0.000 0.988 396 V HN 0.666 nan 8.190 nan 0.000 0.431 397 V N 6.690 126.594 119.914 -0.016 0.000 2.347 397 V HA 0.335 4.455 4.120 0.000 0.000 0.280 397 V C 0.031 176.115 176.094 -0.016 0.000 1.021 397 V CA -0.539 61.742 62.300 -0.032 0.000 0.847 397 V CB 1.304 33.084 31.823 -0.071 0.000 0.990 397 V HN 0.988 nan 8.190 nan 0.000 0.444 398 C N 4.690 123.984 119.300 -0.010 0.000 2.349 398 C HA 0.764 5.224 4.460 0.000 0.000 0.348 398 C C 0.954 175.950 174.990 0.010 0.000 1.223 398 C CA -0.165 58.850 59.018 -0.005 0.000 1.746 398 C CB -0.862 26.871 27.740 -0.012 0.000 2.360 398 C HN 1.337 nan 8.230 nan 0.000 0.533 399 G N 2.619 111.435 108.800 0.027 0.000 3.055 399 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 399 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 399 G C -1.132 173.827 174.900 0.099 0.000 1.087 399 G CA -0.673 44.454 45.100 0.045 0.000 0.779 399 G HN 0.785 nan 8.290 nan 0.000 0.599 400 Y N 2.821 123.084 120.300 -0.060 0.000 2.617 400 Y HA 0.521 5.072 4.550 0.000 0.000 0.328 400 Y C 1.262 177.131 175.900 -0.051 0.000 0.946 400 Y CA 0.299 58.357 58.100 -0.070 0.000 1.241 400 Y CB 0.131 38.553 38.460 -0.063 0.000 1.226 400 Y HN 0.928 nan 8.280 nan 0.000 0.582 401 G N 0.031 108.782 108.800 -0.082 0.000 2.504 401 G HA2 0.053 4.013 3.960 0.000 0.000 0.257 401 G HA3 0.053 4.013 3.960 0.000 0.000 0.257 401 G C 0.757 175.523 174.900 -0.223 0.000 1.451 401 G CA -0.178 44.848 45.100 -0.124 0.000 1.059 401 G HN 0.251 nan 8.290 nan 0.000 0.550 402 E N -0.982 119.115 120.200 -0.172 0.000 2.058 402 E HA -0.137 4.213 4.350 0.000 0.000 0.194 402 E C 2.820 179.299 176.600 -0.201 0.000 0.997 402 E CA 0.913 57.195 56.400 -0.197 0.000 0.801 402 E CB -0.627 28.979 29.700 -0.156 0.000 0.746 402 E HN 0.170 nan 8.360 nan 0.000 0.450 403 V N 0.710 120.536 119.914 -0.148 0.000 2.307 403 V HA -0.180 3.940 4.120 0.000 0.000 0.245 403 V C 2.415 178.424 176.094 -0.142 0.000 1.045 403 V CA 1.993 64.222 62.300 -0.118 0.000 1.024 403 V CB -1.057 30.726 31.823 -0.067 0.000 0.651 403 V HN 0.337 nan 8.190 nan 0.000 0.449 404 G N -0.465 108.241 108.800 -0.156 0.000 2.418 404 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 404 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 404 G C 1.649 176.372 174.900 -0.295 0.000 1.158 404 G CA 0.932 45.937 45.100 -0.159 0.000 0.771 404 G HN 0.453 nan 8.290 nan 0.000 0.545 405 K N 0.048 120.109 120.400 -0.565 0.000 2.034 405 K HA -0.119 4.201 4.320 0.000 0.000 0.214 405 K C 2.741 179.166 176.600 -0.292 0.000 1.051 405 K CA 1.279 57.154 56.287 -0.688 0.000 0.931 405 K CB -0.523 31.585 32.500 -0.654 0.000 0.715 405 K HN 0.287 nan 8.250 nan 0.000 0.446 406 G N 0.643 109.309 108.800 -0.224 0.000 2.418 406 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 406 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 406 G C 1.627 176.465 174.900 -0.104 0.000 1.158 406 G CA 1.052 46.069 45.100 -0.138 0.000 0.771 406 G HN 0.343 nan 8.290 nan 0.000 0.545 407 C N 0.067 119.299 119.300 -0.114 0.000 2.446 407 C HA -0.020 4.440 4.460 0.000 0.000 0.277 407 C C 3.132 178.059 174.990 -0.106 0.000 1.275 407 C CA 0.561 59.520 59.018 -0.097 0.000 1.727 407 C CB -1.188 26.502 27.740 -0.083 0.000 2.010 407 C HN 0.595 nan 8.230 nan 0.000 0.486 408 C N 1.118 120.336 119.300 -0.136 0.000 2.413 408 C HA -0.090 4.370 4.460 0.000 0.000 0.276 408 C C 3.150 178.152 174.990 0.020 0.000 1.236 408 C CA 1.378 60.282 59.018 -0.190 0.000 1.735 408 C CB -1.517 25.925 27.740 -0.497 0.000 2.031 408 C HN 0.706 nan 8.230 nan 0.000 0.474 409 A N 0.533 123.392 122.820 0.065 0.000 1.902 409 A HA 0.049 4.369 4.320 0.000 0.000 0.217 409 A C 2.370 179.971 177.584 0.028 0.000 1.181 409 A CA 2.197 54.303 52.037 0.114 0.000 0.623 409 A CB -0.964 18.075 19.000 0.065 0.000 0.818 409 A HN 0.585 nan 8.150 nan 0.000 0.443 410 A N -0.384 122.415 122.820 -0.036 0.000 1.877 410 A HA -0.046 4.274 4.320 0.000 0.000 0.216 410 A C 2.207 179.701 177.584 -0.151 0.000 1.186 410 A CA 1.563 53.545 52.037 -0.092 0.000 0.620 410 A CB -0.631 18.298 19.000 -0.118 0.000 0.822 410 A HN 0.460 nan 8.150 nan 0.000 0.443 411 L N -0.722 120.412 121.223 -0.149 0.000 2.056 411 L HA -0.186 4.154 4.340 0.000 0.000 0.207 411 L C 2.616 179.441 176.870 -0.076 0.000 1.078 411 L CA 1.920 56.651 54.840 -0.182 0.000 0.749 411 L CB -0.364 41.617 42.059 -0.131 0.000 0.901 411 L HN 0.506 nan 8.230 nan 0.000 0.433 412 K N 0.527 120.939 120.400 0.020 0.000 2.032 412 K HA -0.219 4.101 4.320 0.000 0.000 0.209 412 K C 2.064 178.671 176.600 0.012 0.000 1.048 412 K CA 1.586 57.911 56.287 0.064 0.000 0.927 412 K CB -0.216 32.394 32.500 0.184 0.000 0.712 412 K HN 0.247 nan 8.250 nan 0.000 0.441 413 A N 0.610 123.428 122.820 -0.003 0.000 2.024 413 A HA -0.121 4.199 4.320 0.000 0.000 0.220 413 A C 1.813 179.384 177.584 -0.021 0.000 1.164 413 A CA 1.479 53.507 52.037 -0.016 0.000 0.643 413 A CB -0.342 18.645 19.000 -0.022 0.000 0.806 413 A HN 0.368 nan 8.150 nan 0.000 0.451 414 M N -1.389 118.182 119.600 -0.049 0.000 2.494 414 M HA 0.184 4.664 4.480 0.000 0.000 0.232 414 M C 1.319 177.659 176.300 0.066 0.000 1.137 414 M CA 0.833 56.132 55.300 -0.001 0.000 1.012 414 M CB -0.614 31.915 32.600 -0.118 0.000 1.567 414 M HN 0.748 nan 8.290 nan 0.000 0.486 415 G N 0.628 109.449 108.800 0.035 0.000 2.132 415 G HA2 -0.196 3.764 3.960 0.000 0.000 0.234 415 G HA3 -0.196 3.764 3.960 0.000 0.000 0.234 415 G C 0.093 175.020 174.900 0.045 0.000 0.989 415 G CA 0.197 45.321 45.100 0.041 0.000 0.676 415 G HN 0.449 nan 8.290 nan 0.000 0.522 416 S N -0.390 115.334 115.700 0.040 0.000 2.601 416 S HA 0.648 5.118 4.470 0.000 0.000 0.271 416 S C 0.345 174.935 174.600 -0.017 0.000 1.305 416 S CA -0.156 58.060 58.200 0.027 0.000 1.022 416 S CB 1.107 64.323 63.200 0.027 0.000 0.940 416 S HN 0.353 nan 8.310 nan 0.000 0.525 417 I N 2.517 123.047 120.570 -0.068 0.000 2.315 417 I HA 0.308 4.478 4.170 0.000 0.000 0.291 417 I C -0.533 175.369 176.117 -0.359 0.000 1.006 417 I CA -0.073 61.124 61.300 -0.172 0.000 1.265 417 I CB 1.077 38.972 38.000 -0.174 0.000 1.387 417 I HN 0.216 nan 8.210 nan 0.000 0.475 418 V N 7.335 127.074 119.914 -0.291 0.000 2.448 418 V HA 0.428 4.548 4.120 0.000 0.000 0.295 418 V C -0.721 175.183 176.094 -0.316 0.000 1.025 418 V CA -0.810 61.326 62.300 -0.273 0.000 0.859 418 V CB 1.112 32.898 31.823 -0.061 0.000 0.988 418 V HN 0.389 nan 8.190 nan 0.000 0.431 419 Y N 3.064 123.383 120.300 0.033 0.000 2.419 419 Y HA 0.756 5.306 4.550 0.000 0.000 0.328 419 Y C 0.122 175.977 175.900 -0.075 0.000 1.162 419 Y CA -1.167 56.937 58.100 0.006 0.000 1.174 419 Y CB 1.645 40.105 38.460 -0.001 0.000 1.228 419 Y HN 0.346 nan 8.280 nan 0.000 0.473 420 V N 1.364 121.314 119.914 0.061 0.000 2.735 420 V HA 0.613 4.733 4.120 0.000 0.000 0.310 420 V C -0.268 175.813 176.094 -0.021 0.000 1.061 420 V CA -0.961 61.303 62.300 -0.059 0.000 0.913 420 V CB 2.005 33.683 31.823 -0.241 0.000 1.005 420 V HN 0.894 nan 8.190 nan 0.000 0.428 421 T N 0.693 115.236 114.554 -0.018 0.000 2.888 421 T HA 0.837 5.187 4.350 0.000 0.000 0.284 421 T C -0.820 173.878 174.700 -0.003 0.000 1.017 421 T CA -0.564 61.529 62.100 -0.013 0.000 1.022 421 T CB 2.411 71.269 68.868 -0.016 0.000 1.013 421 T HN 0.636 nan 8.240 nan 0.000 0.465 422 E N 0.993 121.192 120.200 -0.001 0.000 2.412 422 E HA 0.325 4.675 4.350 0.000 0.000 0.279 422 E C 0.351 176.957 176.600 0.010 0.000 0.984 422 E CA -0.592 55.816 56.400 0.013 0.000 0.788 422 E CB 2.120 31.832 29.700 0.020 0.000 1.277 422 E HN 0.841 nan 8.360 nan 0.000 0.455 423 I N -2.361 118.218 120.570 0.014 0.000 4.070 423 I HA 0.352 4.522 4.170 0.000 0.000 0.328 423 I C 0.458 176.582 176.117 0.012 0.000 1.298 423 I CA -0.016 61.291 61.300 0.012 0.000 1.173 423 I CB 0.597 38.604 38.000 0.011 0.000 1.051 423 I HN 0.059 nan 8.210 nan 0.000 0.409 424 D N 3.219 123.629 120.400 0.016 0.000 2.349 424 D HA 0.280 4.920 4.640 0.000 0.000 0.232 424 D C -1.636 174.676 176.300 0.020 0.000 1.071 424 D CA -2.720 51.290 54.000 0.017 0.000 0.832 424 D CB 1.926 42.739 40.800 0.021 0.000 1.086 424 D HN -0.028 nan 8.370 nan 0.000 0.504 425 P HA -0.064 nan 4.420 nan 0.000 0.222 425 P C 1.622 178.932 177.300 0.017 0.000 1.147 425 P CA 0.644 63.751 63.100 0.012 0.000 0.790 425 P CB 0.611 32.316 31.700 0.009 0.000 0.780 426 I N -0.634 119.950 120.570 0.024 0.000 2.333 426 I HA -0.170 4.000 4.170 0.000 0.000 0.246 426 I C 2.542 178.690 176.117 0.052 0.000 1.106 426 I CA 1.063 62.382 61.300 0.031 0.000 1.411 426 I CB -0.789 37.227 38.000 0.028 0.000 1.082 426 I HN 0.005 nan 8.210 nan 0.000 0.420 427 C N 0.935 120.274 119.300 0.065 0.000 2.440 427 C HA -0.085 4.375 4.460 0.000 0.000 0.278 427 C C 3.199 178.239 174.990 0.084 0.000 1.295 427 C CA 0.873 59.966 59.018 0.124 0.000 1.738 427 C CB -1.166 26.652 27.740 0.131 0.000 1.987 427 C HN 0.581 nan 8.230 nan 0.000 0.492 428 A N 0.211 123.045 122.820 0.024 0.000 1.902 428 A HA -0.147 4.173 4.320 0.000 0.000 0.217 428 A C 2.035 179.596 177.584 -0.039 0.000 1.181 428 A CA 1.631 53.651 52.037 -0.029 0.000 0.623 428 A CB -0.627 18.365 19.000 -0.014 0.000 0.818 428 A HN 0.483 nan 8.150 nan 0.000 0.443 429 L N -0.074 121.147 121.223 -0.003 0.000 2.056 429 L HA -0.179 4.161 4.340 0.000 0.000 0.207 429 L C 2.460 179.338 176.870 0.013 0.000 1.078 429 L CA 2.220 57.061 54.840 0.003 0.000 0.749 429 L CB -0.809 41.259 42.059 0.014 0.000 0.901 429 L HN 0.511 nan 8.230 nan 0.000 0.433 430 Q N -0.751 119.079 119.800 0.051 0.000 2.096 430 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 430 Q C 2.254 178.289 176.000 0.057 0.000 0.982 430 Q CA 1.694 57.565 55.803 0.113 0.000 0.850 430 Q CB -0.395 28.489 28.738 0.244 0.000 0.901 430 Q HN 0.685 nan 8.270 nan 0.000 0.422 431 A N 0.380 123.075 122.820 -0.208 0.000 1.902 431 A HA -0.209 4.111 4.320 0.000 0.000 0.217 431 A C 2.345 179.886 177.584 -0.071 0.000 1.181 431 A CA 1.392 53.113 52.037 -0.528 0.000 0.623 431 A CB -0.994 17.497 19.000 -0.849 0.000 0.818 431 A HN 0.506 nan 8.150 nan 0.000 0.443 432 C N -0.911 118.354 119.300 -0.059 0.000 2.413 432 C HA -0.142 4.318 4.460 0.000 0.000 0.277 432 C C 2.831 177.803 174.990 -0.029 0.000 1.228 432 C CA 1.398 60.401 59.018 -0.026 0.000 1.731 432 C CB -1.037 26.691 27.740 -0.021 0.000 2.042 432 C HN 0.577 nan 8.230 nan 0.000 0.468 433 M N 0.651 120.246 119.600 -0.009 0.000 2.374 433 M HA -0.065 4.415 4.480 0.000 0.000 0.264 433 M C 1.121 177.414 176.300 -0.013 0.000 1.067 433 M CA 1.448 56.745 55.300 -0.005 0.000 1.103 433 M CB -1.279 31.332 32.600 0.018 0.000 1.402 433 M HN 0.374 nan 8.290 nan 0.000 0.444 434 D N -0.229 120.180 120.400 0.014 0.000 2.340 434 D HA 0.214 4.854 4.640 0.000 0.000 0.220 434 D C 1.266 177.376 176.300 -0.316 0.000 1.039 434 D CA 0.697 54.693 54.000 -0.007 0.000 0.866 434 D CB 0.132 41.095 40.800 0.273 0.000 0.913 434 D HN 0.505 nan 8.370 nan 0.000 0.523 435 G N 0.284 108.884 108.800 -0.333 0.000 2.141 435 G HA2 -0.209 3.751 3.960 0.000 0.000 0.195 435 G HA3 -0.209 3.751 3.960 0.000 0.000 0.195 435 G C -0.260 174.229 174.900 -0.684 0.000 1.012 435 G CA -0.651 44.158 45.100 -0.484 0.000 0.696 435 G HN 0.172 nan 8.290 nan 0.000 0.508 436 F N 0.438 120.344 119.950 -0.073 0.000 2.532 436 F HA 0.701 5.228 4.527 0.000 0.000 0.321 436 F C 0.747 176.519 175.800 -0.047 0.000 1.089 436 F CA -1.427 56.527 58.000 -0.076 0.000 0.926 436 F CB 1.187 40.108 39.000 -0.132 0.000 1.168 436 F HN -0.153 nan 8.300 nan 0.000 0.459 437 R N 2.263 122.889 120.500 0.211 0.000 2.489 437 R HA 0.241 4.581 4.340 0.000 0.000 0.287 437 R C -0.788 175.598 176.300 0.144 0.000 1.053 437 R CA -0.353 55.850 56.100 0.172 0.000 1.036 437 R CB 0.606 31.055 30.300 0.249 0.000 0.966 437 R HN 0.663 nan 8.270 nan 0.000 0.432 438 L N 4.560 125.818 121.223 0.060 0.000 2.276 438 L HA 0.320 4.660 4.340 0.000 0.000 0.286 438 L C -0.440 176.435 176.870 0.008 0.000 1.024 438 L CA -0.529 54.319 54.840 0.013 0.000 0.826 438 L CB 1.235 43.280 42.059 -0.023 0.000 1.211 438 L HN 0.422 nan 8.230 nan 0.000 0.422 439 V N 1.169 121.085 119.914 0.005 0.000 3.102 439 V HA 0.617 4.737 4.120 0.000 0.000 0.312 439 V C -0.481 175.600 176.094 -0.022 0.000 1.135 439 V CA -1.205 61.083 62.300 -0.020 0.000 1.022 439 V CB 1.857 33.645 31.823 -0.059 0.000 1.056 439 V HN 0.596 nan 8.190 nan 0.000 0.436 440 K N 0.875 121.260 120.400 -0.026 0.000 2.185 440 K HA 0.388 4.708 4.320 0.000 0.000 0.271 440 K C 0.607 177.188 176.600 -0.033 0.000 1.013 440 K CA -0.602 55.675 56.287 -0.017 0.000 0.943 440 K CB 1.426 33.925 32.500 -0.003 0.000 0.998 440 K HN 0.675 nan 8.250 nan 0.000 0.468 441 L N 2.987 124.185 121.223 -0.042 0.000 2.043 441 L HA -0.237 4.103 4.340 0.000 0.000 0.212 441 L C 1.342 178.180 176.870 -0.052 0.000 1.075 441 L CA 1.915 56.697 54.840 -0.097 0.000 0.752 441 L CB -0.586 41.323 42.059 -0.250 0.000 0.891 441 L HN 0.640 nan 8.230 nan 0.000 0.432 442 N N 0.005 118.725 118.700 0.034 0.000 2.272 442 N HA -0.188 4.552 4.740 0.000 0.000 0.185 442 N C 1.647 177.156 175.510 -0.002 0.000 1.014 442 N CA 1.296 54.387 53.050 0.068 0.000 0.870 442 N CB -0.124 38.411 38.487 0.080 0.000 0.975 442 N HN 0.587 nan 8.380 nan 0.000 0.433 443 E N -0.112 120.064 120.200 -0.039 0.000 2.204 443 E HA -0.083 4.267 4.350 0.000 0.000 0.194 443 E C 1.465 177.990 176.600 -0.125 0.000 0.989 443 E CA 1.000 57.354 56.400 -0.078 0.000 0.824 443 E CB 0.282 29.925 29.700 -0.095 0.000 0.756 443 E HN 0.342 nan 8.360 nan 0.000 0.477 444 V N -2.280 117.552 119.914 -0.135 0.000 3.432 444 V HA 0.146 4.266 4.120 0.000 0.000 0.298 444 V C 1.686 177.730 176.094 -0.084 0.000 1.464 444 V CA -0.229 61.964 62.300 -0.177 0.000 1.046 444 V CB 0.154 31.782 31.823 -0.324 0.000 0.887 444 V HN 0.016 nan 8.190 nan 0.000 0.441 445 I N 1.894 122.435 120.570 -0.049 0.000 2.335 445 I HA -0.118 4.052 4.170 0.000 0.000 0.251 445 I C 2.496 178.600 176.117 -0.022 0.000 1.129 445 I CA 1.854 63.142 61.300 -0.020 0.000 1.402 445 I CB -0.165 37.859 38.000 0.040 0.000 1.069 445 I HN 0.245 nan 8.210 nan 0.000 0.424 446 R N -0.167 120.314 120.500 -0.033 0.000 2.275 446 R HA -0.039 4.301 4.340 0.000 0.000 0.199 446 R C 1.723 177.999 176.300 -0.040 0.000 0.989 446 R CA 1.059 57.133 56.100 -0.043 0.000 1.016 446 R CB -0.151 30.122 30.300 -0.046 0.000 0.918 446 R HN 0.641 nan 8.270 nan 0.000 0.473 447 Q N 0.246 120.027 119.800 -0.031 0.000 2.280 447 Q HA 0.089 4.429 4.340 0.000 0.000 0.244 447 Q C 0.581 176.598 176.000 0.028 0.000 0.847 447 Q CA -0.048 55.749 55.803 -0.010 0.000 0.945 447 Q CB 0.415 29.143 28.738 -0.017 0.000 1.115 447 Q HN 0.107 nan 8.270 nan 0.000 0.513 448 V N 0.118 120.056 119.914 0.040 0.000 2.924 448 V HA 0.125 4.245 4.120 0.000 0.000 0.305 448 V C 0.310 176.430 176.094 0.043 0.000 1.073 448 V CA -0.088 62.262 62.300 0.083 0.000 1.098 448 V CB 1.189 33.070 31.823 0.097 0.000 1.000 448 V HN 0.090 nan 8.190 nan 0.000 0.484 449 D N 1.987 122.417 120.400 0.051 0.000 2.338 449 D HA 0.290 4.930 4.640 0.000 0.000 0.208 449 D C 0.408 176.726 176.300 0.030 0.000 0.997 449 D CA 1.061 55.079 54.000 0.030 0.000 0.880 449 D CB 0.741 41.562 40.800 0.034 0.000 0.980 449 D HN 0.601 nan 8.370 nan 0.000 0.509 450 I N 0.863 121.459 120.570 0.043 0.000 2.607 450 I HA 0.233 4.403 4.170 0.000 0.000 0.290 450 I C -0.999 175.139 176.117 0.036 0.000 1.129 450 I CA -0.899 60.426 61.300 0.041 0.000 1.042 450 I CB 3.158 41.192 38.000 0.057 0.000 1.242 450 I HN -0.415 nan 8.210 nan 0.000 0.421 451 V N 6.624 126.554 119.914 0.026 0.000 2.448 451 V HA 0.543 4.663 4.120 0.000 0.000 0.295 451 V C -0.252 175.851 176.094 0.016 0.000 1.025 451 V CA -0.403 61.907 62.300 0.015 0.000 0.859 451 V CB 2.053 33.878 31.823 0.003 0.000 0.988 451 V HN 0.465 nan 8.190 nan 0.000 0.431 452 I N 4.074 124.649 120.570 0.008 0.000 2.466 452 I HA 0.445 4.615 4.170 0.000 0.000 0.289 452 I C 0.131 176.250 176.117 0.004 0.000 1.026 452 I CA -0.456 60.849 61.300 0.008 0.000 1.078 452 I CB 2.462 40.461 38.000 -0.000 0.000 1.249 452 I HN 0.670 nan 8.210 nan 0.000 0.429 453 T N 1.354 115.917 114.554 0.015 0.000 2.767 453 T HA 0.399 4.749 4.350 0.000 0.000 0.288 453 T C -0.068 174.648 174.700 0.026 0.000 0.963 453 T CA -0.557 61.556 62.100 0.022 0.000 1.019 453 T CB 0.971 69.861 68.868 0.038 0.000 0.923 453 T HN 0.710 nan 8.240 nan 0.000 0.468 454 C N 3.106 122.417 119.300 0.018 0.000 3.061 454 C HA 0.327 4.787 4.460 0.000 0.000 0.249 454 C C 2.020 177.013 174.990 0.005 0.000 2.060 454 C CA -0.143 58.880 59.018 0.009 0.000 1.649 454 C CB -1.514 26.215 27.740 -0.017 0.000 3.268 454 C HN 1.099 nan 8.230 nan 0.000 0.457 455 T N -3.096 111.470 114.554 0.021 0.000 3.040 455 T HA 0.306 4.656 4.350 0.000 0.000 0.252 455 T C 1.767 176.440 174.700 -0.046 0.000 1.064 455 T CA 1.344 63.445 62.100 0.001 0.000 1.110 455 T CB 0.001 68.879 68.868 0.016 0.000 0.921 455 T HN 1.123 nan 8.240 nan 0.000 0.480 456 G N 1.530 110.288 108.800 -0.071 0.000 2.155 456 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 456 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 456 G C -0.018 174.637 174.900 -0.409 0.000 0.983 456 G CA 0.272 45.151 45.100 -0.368 0.000 0.676 456 G HN 0.798 nan 8.290 nan 0.000 0.528 457 N N 0.242 118.904 118.700 -0.063 0.000 2.457 457 N HA 0.637 5.377 4.740 0.000 0.000 0.290 457 N C -0.077 175.548 175.510 0.192 0.000 1.232 457 N CA -0.428 52.644 53.050 0.037 0.000 0.852 457 N CB 1.225 39.724 38.487 0.021 0.000 1.313 457 N HN 0.548 nan 8.380 nan 0.000 0.522 458 K N 0.305 120.792 120.400 0.145 0.000 2.156 458 K HA 0.483 4.803 4.320 0.000 0.000 0.250 458 K C -0.535 176.120 176.600 0.092 0.000 0.955 458 K CA -0.566 55.799 56.287 0.130 0.000 0.855 458 K CB 0.881 33.447 32.500 0.109 0.000 1.101 458 K HN 0.396 nan 8.250 nan 0.000 0.434 459 N N 0.487 119.239 118.700 0.087 0.000 2.727 459 N HA -0.153 4.587 4.740 0.000 0.000 0.249 459 N C 0.521 176.095 175.510 0.108 0.000 1.048 459 N CA 0.727 53.831 53.050 0.090 0.000 0.714 459 N CB -1.607 36.925 38.487 0.076 0.000 0.959 459 N HN 0.500 nan 8.380 nan 0.000 0.544 460 V N -1.249 118.724 119.914 0.098 0.000 2.488 460 V HA -0.047 4.073 4.120 0.000 0.000 0.246 460 V C 1.154 177.301 176.094 0.088 0.000 1.046 460 V CA 1.148 63.496 62.300 0.081 0.000 1.053 460 V CB 0.352 32.203 31.823 0.048 0.000 0.679 460 V HN 0.225 nan 8.190 nan 0.000 0.458 461 V N 1.832 121.815 119.914 0.114 0.000 2.313 461 V HA 0.380 4.500 4.120 0.000 0.000 0.278 461 V C 0.349 176.605 176.094 0.269 0.000 1.017 461 V CA -0.317 62.088 62.300 0.175 0.000 0.823 461 V CB 1.056 32.922 31.823 0.071 0.000 1.010 461 V HN 0.554 nan 8.190 nan 0.000 0.443 462 T N 1.987 116.802 114.554 0.435 0.000 2.862 462 T HA 0.384 4.734 4.350 0.000 0.000 0.276 462 T C 1.136 175.909 174.700 0.122 0.000 0.974 462 T CA -0.478 61.718 62.100 0.161 0.000 0.966 462 T CB 1.486 70.347 68.868 -0.012 0.000 1.072 462 T HN 0.396 nan 8.240 nan 0.000 0.538 463 R N 0.638 121.187 120.500 0.081 0.000 2.103 463 R HA -0.129 4.211 4.340 0.000 0.000 0.242 463 R C 2.185 178.540 176.300 0.091 0.000 1.142 463 R CA 2.179 58.343 56.100 0.108 0.000 0.960 463 R CB -1.218 29.135 30.300 0.087 0.000 0.858 463 R HN 0.865 nan 8.270 nan 0.000 0.439 464 E N -0.566 119.623 120.200 -0.018 0.000 2.085 464 E HA -0.189 4.161 4.350 0.000 0.000 0.194 464 E C 1.726 178.287 176.600 -0.065 0.000 0.994 464 E CA 2.044 58.400 56.400 -0.073 0.000 0.801 464 E CB -0.328 29.272 29.700 -0.165 0.000 0.743 464 E HN 0.703 nan 8.360 nan 0.000 0.453 465 H N -0.500 118.592 119.070 0.038 0.000 2.319 465 H HA -0.094 4.462 4.556 0.000 0.000 0.299 465 H C 2.139 177.476 175.328 0.015 0.000 1.092 465 H CA 1.531 57.591 56.048 0.019 0.000 1.302 465 H CB -0.092 29.686 29.762 0.026 0.000 1.373 465 H HN 0.127 nan 8.280 nan 0.000 0.497 466 L N 0.377 121.716 121.223 0.194 0.000 2.046 466 L HA -0.204 4.136 4.340 0.000 0.000 0.208 466 L C 1.943 178.843 176.870 0.049 0.000 1.077 466 L CA 1.095 56.044 54.840 0.182 0.000 0.747 466 L CB -0.217 42.023 42.059 0.301 0.000 0.896 466 L HN 0.315 nan 8.230 nan 0.000 0.432 467 D N -0.035 120.421 120.400 0.092 0.000 2.149 467 D HA -0.159 4.481 4.640 0.000 0.000 0.198 467 D C 2.295 178.441 176.300 -0.256 0.000 0.990 467 D CA 1.178 55.105 54.000 -0.122 0.000 0.839 467 D CB -0.109 40.723 40.800 0.054 0.000 0.948 467 D HN 0.289 nan 8.370 nan 0.000 0.460 468 R N -0.573 119.856 120.500 -0.118 0.000 2.240 468 R HA 0.170 4.510 4.340 0.000 0.000 0.203 468 R C 0.853 177.081 176.300 -0.120 0.000 1.011 468 R CA -0.102 55.935 56.100 -0.104 0.000 1.007 468 R CB 0.099 30.383 30.300 -0.027 0.000 0.911 468 R HN 0.183 nan 8.270 nan 0.000 0.468 469 M N 2.471 121.991 119.600 -0.134 0.000 2.249 469 M HA -0.015 4.465 4.480 0.000 0.000 0.340 469 M C 0.520 176.712 176.300 -0.181 0.000 1.166 469 M CA 0.535 55.760 55.300 -0.125 0.000 1.115 469 M CB 0.585 33.121 32.600 -0.106 0.000 1.606 469 M HN 0.009 nan 8.290 nan 0.000 0.448 470 K N 2.186 122.511 120.400 -0.125 0.000 2.180 470 K HA 0.114 4.434 4.320 0.000 0.000 0.251 470 K C -0.255 176.262 176.600 -0.139 0.000 1.014 470 K CA -0.690 55.522 56.287 -0.126 0.000 0.913 470 K CB 0.289 32.742 32.500 -0.080 0.000 1.008 470 K HN 0.544 nan 8.250 nan 0.000 0.490 471 N N 0.562 119.182 118.700 -0.133 0.000 2.412 471 N HA -0.145 4.595 4.740 0.000 0.000 0.258 471 N C -0.210 175.239 175.510 -0.101 0.000 1.236 471 N CA 1.578 54.555 53.050 -0.121 0.000 0.882 471 N CB 0.164 38.594 38.487 -0.095 0.000 1.066 471 N HN 0.913 nan 8.380 nan 0.000 0.465 472 S N 0.537 116.167 115.700 -0.118 0.000 2.931 472 S HA -0.241 4.229 4.470 0.000 0.000 0.271 472 S C 0.424 174.971 174.600 -0.089 0.000 1.309 472 S CA 0.380 58.506 58.200 -0.124 0.000 1.181 472 S CB -2.613 60.528 63.200 -0.098 0.000 1.435 472 S HN 0.775 nan 8.310 nan 0.000 0.670 473 C N 2.279 121.534 119.300 -0.075 0.000 2.611 473 C HA 0.522 4.982 4.460 0.000 0.000 0.416 473 C C 0.815 175.786 174.990 -0.032 0.000 1.366 473 C CA -0.179 58.813 59.018 -0.043 0.000 1.761 473 C CB -1.176 26.539 27.740 -0.042 0.000 2.619 473 C HN 0.560 nan 8.230 nan 0.000 0.606 474 I N 6.113 126.678 120.570 -0.007 0.000 2.359 474 I HA 0.463 4.633 4.170 0.000 0.000 0.294 474 I C -0.340 175.789 176.117 0.020 0.000 0.987 474 I CA -0.169 61.136 61.300 0.009 0.000 1.225 474 I CB 1.443 39.458 38.000 0.025 0.000 1.366 474 I HN 0.357 nan 8.210 nan 0.000 0.466 475 V N 5.548 125.476 119.914 0.024 0.000 2.577 475 V HA 0.591 4.711 4.120 0.000 0.000 0.303 475 V C -0.325 175.792 176.094 0.038 0.000 1.042 475 V CA -0.578 61.740 62.300 0.030 0.000 0.872 475 V CB 1.522 33.365 31.823 0.034 0.000 0.998 475 V HN 1.026 nan 8.190 nan 0.000 0.423 476 C N 2.159 121.482 119.300 0.038 0.000 3.318 476 C HA 0.865 5.325 4.460 0.000 0.000 0.322 476 C C -1.048 173.965 174.990 0.038 0.000 1.398 476 C CA -0.779 58.264 59.018 0.042 0.000 1.339 476 C CB 1.747 29.514 27.740 0.045 0.000 1.668 476 C HN 0.796 nan 8.230 nan 0.000 0.462 477 N N 1.186 119.909 118.700 0.039 0.000 2.346 477 N HA 0.633 5.373 4.740 0.000 0.000 0.289 477 N C -0.146 175.387 175.510 0.037 0.000 1.027 477 N CA -0.583 52.490 53.050 0.039 0.000 0.864 477 N CB 1.465 39.975 38.487 0.038 0.000 1.370 477 N HN 0.778 nan 8.380 nan 0.000 0.481 478 M N 1.585 121.206 119.600 0.035 0.000 2.412 478 M HA 0.311 4.791 4.480 0.000 0.000 0.315 478 M C 0.958 177.282 176.300 0.039 0.000 1.092 478 M CA -0.069 55.249 55.300 0.030 0.000 0.974 478 M CB 0.334 32.941 32.600 0.012 0.000 1.437 478 M HN 0.621 nan 8.290 nan 0.000 0.524 479 G N 0.281 109.120 108.800 0.065 0.000 2.992 479 G HA2 0.169 4.129 3.960 0.000 0.000 0.195 479 G HA3 0.169 4.129 3.960 0.000 0.000 0.195 479 G C -0.042 174.954 174.900 0.161 0.000 2.032 479 G CA 0.133 45.293 45.100 0.100 0.000 0.831 479 G HN 0.471 nan 8.290 nan 0.000 0.647 480 H N -0.828 118.248 119.070 0.010 0.000 2.821 480 H HA 0.606 5.162 4.556 0.000 0.000 0.373 480 H C 0.295 175.633 175.328 0.016 0.000 1.165 480 H CA -0.196 55.859 56.048 0.012 0.000 1.154 480 H CB 1.318 31.084 29.762 0.006 0.000 1.765 480 H HN 0.667 nan 8.280 nan 0.000 0.549 481 S N 1.284 116.845 115.700 -0.232 0.000 3.469 481 S HA -0.324 4.146 4.470 0.000 0.000 0.628 481 S C 0.697 175.190 174.600 -0.177 0.000 2.687 481 S CA 1.920 59.955 58.200 -0.276 0.000 3.829 481 S CB -1.378 61.520 63.200 -0.503 0.000 0.258 481 S HN 1.233 nan 8.310 nan 0.000 1.222 482 N N 0.006 118.609 118.700 -0.162 0.000 2.307 482 N HA 0.191 4.931 4.740 0.000 0.000 0.248 482 N C 0.236 175.713 175.510 -0.056 0.000 1.322 482 N CA 0.801 53.809 53.050 -0.070 0.000 0.861 482 N CB -0.005 38.465 38.487 -0.027 0.000 1.303 482 N HN 0.685 nan 8.380 nan 0.000 0.498 483 T N -3.670 110.816 114.554 -0.113 0.000 3.044 483 T HA 0.234 4.584 4.350 0.000 0.000 0.260 483 T C 1.041 175.746 174.700 0.009 0.000 1.019 483 T CA -0.103 61.967 62.100 -0.050 0.000 0.921 483 T CB 0.279 69.107 68.868 -0.067 0.000 1.053 483 T HN 0.003 nan 8.240 nan 0.000 0.533 484 E N 1.492 121.702 120.200 0.017 0.000 2.051 484 E HA 0.028 4.378 4.350 0.000 0.000 0.192 484 E C 0.264 176.907 176.600 0.070 0.000 0.991 484 E CA 0.792 57.240 56.400 0.081 0.000 0.799 484 E CB -0.140 29.619 29.700 0.099 0.000 0.748 484 E HN 0.582 nan 8.360 nan 0.000 0.449 485 I N 2.180 122.786 120.570 0.060 0.000 2.365 485 I HA 0.018 4.188 4.170 0.000 0.000 0.291 485 I C 0.340 176.503 176.117 0.077 0.000 1.004 485 I CA -0.401 60.944 61.300 0.074 0.000 1.311 485 I CB 0.836 38.880 38.000 0.073 0.000 1.401 485 I HN -0.199 nan 8.210 nan 0.000 0.491 486 D N 6.243 126.698 120.400 0.092 0.000 2.551 486 D HA 0.084 4.724 4.640 0.000 0.000 0.223 486 D C 0.982 177.343 176.300 0.102 0.000 1.144 486 D CA 0.072 54.124 54.000 0.086 0.000 1.025 486 D CB 0.630 41.482 40.800 0.086 0.000 1.085 486 D HN 0.301 nan 8.370 nan 0.000 0.506 487 V N 2.770 122.748 119.914 0.107 0.000 2.427 487 V HA -0.230 3.890 4.120 0.000 0.000 0.248 487 V C 2.572 178.763 176.094 0.161 0.000 1.051 487 V CA 1.758 64.155 62.300 0.161 0.000 1.048 487 V CB -0.652 31.273 31.823 0.170 0.000 0.666 487 V HN 0.574 nan 8.190 nan 0.000 0.456 488 A N 1.062 123.936 122.820 0.091 0.000 1.948 488 A HA -0.272 4.049 4.320 0.000 0.000 0.220 488 A C 2.536 180.160 177.584 0.066 0.000 1.177 488 A CA 2.435 54.505 52.037 0.055 0.000 0.636 488 A CB -0.863 18.153 19.000 0.027 0.000 0.815 488 A HN 0.727 nan 8.150 nan 0.000 0.449 489 S N -0.427 115.320 115.700 0.077 0.000 2.469 489 S HA -0.016 4.454 4.470 0.000 0.000 0.238 489 S C 1.469 176.117 174.600 0.079 0.000 0.998 489 S CA 1.339 59.581 58.200 0.070 0.000 0.957 489 S CB -0.537 62.708 63.200 0.075 0.000 0.764 489 S HN 0.469 nan 8.310 nan 0.000 0.514 490 L N 0.318 121.621 121.223 0.134 0.000 2.592 490 L HA 0.276 4.616 4.340 0.000 0.000 0.227 490 L C 1.645 178.685 176.870 0.284 0.000 1.127 490 L CA -0.059 54.875 54.840 0.157 0.000 0.884 490 L CB -0.068 42.116 42.059 0.208 0.000 1.065 490 L HN 0.151 nan 8.230 nan 0.000 0.457 491 R N 0.433 121.030 120.500 0.162 0.000 2.449 491 R HA 0.110 4.450 4.340 0.000 0.000 0.262 491 R C 0.578 176.883 176.300 0.008 0.000 1.006 491 R CA -0.010 56.119 56.100 0.048 0.000 1.104 491 R CB -0.710 29.543 30.300 -0.079 0.000 1.206 491 R HN 0.231 nan 8.270 nan 0.000 0.538 492 T N -0.892 113.673 114.554 0.018 0.000 2.918 492 T HA 0.163 4.514 4.350 0.000 0.000 0.302 492 T C -1.279 173.410 174.700 -0.017 0.000 1.045 492 T CA -1.306 60.787 62.100 -0.012 0.000 1.114 492 T CB 1.487 70.343 68.868 -0.020 0.000 0.965 492 T HN -0.032 nan 8.240 nan 0.000 0.540 493 P HA -0.084 nan 4.420 nan 0.000 0.226 493 P C 1.235 178.526 177.300 -0.015 0.000 1.153 493 P CA 0.739 63.829 63.100 -0.017 0.000 0.777 493 P CB 0.138 31.828 31.700 -0.016 0.000 0.794 494 E N 0.494 120.676 120.200 -0.030 0.000 2.358 494 E HA -0.044 4.306 4.350 0.000 0.000 0.195 494 E C 0.517 177.073 176.600 -0.072 0.000 1.010 494 E CA 0.213 56.591 56.400 -0.037 0.000 0.856 494 E CB -0.629 29.053 29.700 -0.030 0.000 0.795 494 E HN 0.305 nan 8.360 nan 0.000 0.504 495 L N 1.698 122.857 121.223 -0.106 0.000 2.350 495 L HA 0.276 4.616 4.340 0.000 0.000 0.275 495 L C -0.011 176.877 176.870 0.030 0.000 1.099 495 L CA -0.327 54.415 54.840 -0.164 0.000 0.808 495 L CB 1.512 43.390 42.059 -0.302 0.000 1.149 495 L HN -0.151 nan 8.230 nan 0.000 0.442 496 T N 0.761 115.326 114.554 0.017 0.000 2.779 496 T HA 0.355 4.705 4.350 0.000 0.000 0.280 496 T C -0.983 173.803 174.700 0.145 0.000 0.987 496 T CA -0.373 61.797 62.100 0.116 0.000 0.966 496 T CB 0.649 69.556 68.868 0.065 0.000 0.933 496 T HN 0.253 nan 8.240 nan 0.000 0.442 497 W N 2.382 123.663 121.300 -0.031 0.000 2.391 497 W HA 0.481 5.141 4.660 0.000 0.000 0.311 497 W C 0.351 176.871 176.519 0.002 0.000 1.087 497 W CA -0.840 56.500 57.345 -0.010 0.000 1.209 497 W CB 0.677 30.124 29.460 -0.022 0.000 1.273 497 W HN 0.556 nan 8.180 nan 0.000 0.482 498 E N 2.245 122.553 120.200 0.179 0.000 2.191 498 E HA 0.291 4.641 4.350 0.000 0.000 0.263 498 E C -0.604 176.025 176.600 0.048 0.000 0.881 498 E CA -1.506 54.950 56.400 0.094 0.000 0.757 498 E CB 1.867 31.588 29.700 0.034 0.000 1.147 498 E HN 0.044 nan 8.360 nan 0.000 0.414 499 R N 2.563 123.093 120.500 0.050 0.000 2.291 499 R HA 0.052 4.392 4.340 0.000 0.000 0.333 499 R C 0.416 176.682 176.300 -0.057 0.000 1.082 499 R CA 0.033 56.145 56.100 0.020 0.000 0.948 499 R CB 0.022 30.344 30.300 0.037 0.000 1.009 499 R HN 0.508 nan 8.270 nan 0.000 0.460 500 V N 1.411 121.245 119.914 -0.134 0.000 3.590 500 V HA 0.421 4.541 4.120 0.000 0.000 0.265 500 V C 0.688 176.723 176.094 -0.099 0.000 1.239 500 V CA 0.280 62.469 62.300 -0.185 0.000 1.117 500 V CB -0.634 30.927 31.823 -0.437 0.000 0.818 500 V HN 0.648 nan 8.190 nan 0.000 0.451 501 R N -0.555 119.910 120.500 -0.058 0.000 2.728 501 R HA 0.364 4.704 4.340 0.000 0.000 0.274 501 R C -0.792 175.503 176.300 -0.007 0.000 1.032 501 R CA 0.031 56.115 56.100 -0.027 0.000 0.866 501 R CB 1.540 31.828 30.300 -0.020 0.000 1.263 501 R HN 0.186 nan 8.270 nan 0.000 0.475 502 S N 1.869 117.569 115.700 -0.001 0.000 2.575 502 S HA -0.031 4.439 4.470 0.000 0.000 0.295 502 S C -0.024 174.587 174.600 0.018 0.000 1.267 502 S CA 0.961 59.165 58.200 0.007 0.000 1.074 502 S CB 0.266 63.468 63.200 0.003 0.000 0.829 502 S HN 0.606 nan 8.310 nan 0.000 0.497 503 Q N 0.184 120.001 119.800 0.028 0.000 2.416 503 Q HA -0.159 4.181 4.340 0.000 0.000 0.235 503 Q C -0.740 175.293 176.000 0.054 0.000 0.773 503 Q CA 1.021 56.850 55.803 0.042 0.000 1.286 503 Q CB -2.406 26.354 28.738 0.037 0.000 1.556 503 Q HN 0.552 nan 8.270 nan 0.000 0.650 504 V N 1.365 121.308 119.914 0.048 0.000 2.443 504 V HA 0.442 4.562 4.120 0.000 0.000 0.293 504 V C -0.146 175.979 176.094 0.052 0.000 1.021 504 V CA -0.758 61.575 62.300 0.055 0.000 0.848 504 V CB 2.272 34.120 31.823 0.040 0.000 0.998 504 V HN -0.033 nan 8.190 nan 0.000 0.424 505 D N 2.068 122.520 120.400 0.087 0.000 2.278 505 D HA 0.404 5.044 4.640 0.000 0.000 0.245 505 D C -0.405 175.959 176.300 0.107 0.000 1.052 505 D CA -0.361 53.687 54.000 0.080 0.000 0.834 505 D CB 1.585 42.457 40.800 0.119 0.000 1.194 505 D HN 0.609 nan 8.370 nan 0.000 0.481 506 H N 0.307 119.332 119.070 -0.074 0.000 2.562 506 H HA 0.365 4.921 4.556 0.000 0.000 0.314 506 H C -0.324 174.858 175.328 -0.243 0.000 1.079 506 H CA -0.756 55.226 56.048 -0.110 0.000 1.349 506 H CB 1.550 31.289 29.762 -0.038 0.000 1.432 506 H HN -0.010 nan 8.280 nan 0.000 0.479 507 V N 6.562 126.335 119.914 -0.236 0.000 2.370 507 V HA 0.241 4.362 4.120 0.000 0.000 0.283 507 V C 0.158 176.180 176.094 -0.119 0.000 1.023 507 V CA -0.449 61.563 62.300 -0.481 0.000 0.857 507 V CB 0.978 32.334 31.823 -0.779 0.000 0.985 507 V HN 0.610 nan 8.190 nan 0.000 0.443 508 I N 3.973 124.479 120.570 -0.106 0.000 2.406 508 I HA 0.385 4.555 4.170 0.000 0.000 0.290 508 I C -0.100 176.063 176.117 0.077 0.000 0.999 508 I CA -0.409 60.954 61.300 0.105 0.000 1.124 508 I CB 1.591 39.641 38.000 0.082 0.000 1.289 508 I HN 0.511 nan 8.210 nan 0.000 0.441 509 W N 5.999 127.279 121.300 -0.032 0.000 2.183 509 W HA 0.212 4.872 4.660 0.000 0.000 0.348 509 W C -1.495 175.024 176.519 0.000 0.000 1.257 509 W CA -1.222 56.116 57.345 -0.012 0.000 1.324 509 W CB 0.705 30.154 29.460 -0.018 0.000 1.144 509 W HN 0.314 nan 8.180 nan 0.000 0.622 510 P HA -0.223 nan 4.420 nan 0.000 0.217 510 P C 0.898 178.272 177.300 0.123 0.000 1.148 510 P CA 1.996 65.172 63.100 0.126 0.000 0.828 510 P CB 0.021 31.783 31.700 0.103 0.000 0.783 511 D N -2.072 118.418 120.400 0.150 0.000 2.349 511 D HA 0.047 4.687 4.640 0.000 0.000 0.224 511 D C 1.438 177.784 176.300 0.076 0.000 1.029 511 D CA 0.852 54.905 54.000 0.089 0.000 0.879 511 D CB -0.777 40.059 40.800 0.059 0.000 0.906 511 D HN 0.261 nan 8.370 nan 0.000 0.528 512 G N 0.262 109.130 108.800 0.112 0.000 2.195 512 G HA2 -0.283 3.677 3.960 0.000 0.000 0.224 512 G HA3 -0.283 3.677 3.960 0.000 0.000 0.224 512 G C 0.227 175.174 174.900 0.078 0.000 0.990 512 G CA 0.037 45.188 45.100 0.086 0.000 0.639 512 G HN 0.542 nan 8.290 nan 0.000 0.514 513 K N 0.843 121.285 120.400 0.071 0.000 2.448 513 K HA 0.354 4.674 4.320 0.000 0.000 0.278 513 K C 0.326 176.998 176.600 0.119 0.000 1.009 513 K CA -0.049 56.237 56.287 -0.002 0.000 0.995 513 K CB 0.264 32.652 32.500 -0.186 0.000 0.917 513 K HN 0.350 nan 8.250 nan 0.000 0.481 514 R N 3.585 124.097 120.500 0.021 0.000 2.562 514 R HA 0.359 4.699 4.340 0.000 0.000 0.298 514 R C -0.674 175.611 176.300 -0.025 0.000 0.961 514 R CA -0.796 55.319 56.100 0.025 0.000 0.881 514 R CB 0.817 31.046 30.300 -0.118 0.000 1.159 514 R HN 0.611 nan 8.270 nan 0.000 0.450 515 I N -0.005 120.600 120.570 0.058 0.000 2.797 515 I HA 0.507 4.677 4.170 0.000 0.000 0.307 515 I C -1.003 175.063 176.117 -0.084 0.000 1.033 515 I CA -0.817 60.473 61.300 -0.017 0.000 1.071 515 I CB 2.086 40.124 38.000 0.063 0.000 1.255 515 I HN 0.167 nan 8.210 nan 0.000 0.445 516 V N 5.028 124.894 119.914 -0.080 0.000 2.328 516 V HA 0.440 4.560 4.120 0.000 0.000 0.278 516 V C -0.410 175.688 176.094 0.006 0.000 1.021 516 V CA -0.447 61.837 62.300 -0.027 0.000 0.838 516 V CB 0.863 32.674 31.823 -0.020 0.000 0.999 516 V HN 0.674 nan 8.190 nan 0.000 0.447 517 L N 7.041 128.263 121.223 -0.003 0.000 2.282 517 L HA 0.595 4.935 4.340 0.000 0.000 0.288 517 L C -0.499 176.400 176.870 0.049 0.000 1.033 517 L CA 0.139 54.981 54.840 0.002 0.000 0.807 517 L CB 1.114 43.136 42.059 -0.063 0.000 1.209 517 L HN 0.500 nan 8.230 nan 0.000 0.423 518 L N 6.434 127.691 121.223 0.057 0.000 2.309 518 L HA 0.582 4.922 4.340 0.000 0.000 0.282 518 L C 1.224 178.136 176.870 0.070 0.000 1.036 518 L CA -0.523 54.355 54.840 0.064 0.000 0.806 518 L CB 1.402 43.496 42.059 0.058 0.000 1.220 518 L HN 0.907 nan 8.230 nan 0.000 0.429 519 A N 2.266 125.128 122.820 0.071 0.000 2.798 519 A HA -0.262 4.058 4.320 0.000 0.000 0.282 519 A C 0.861 178.493 177.584 0.080 0.000 1.464 519 A CA 1.298 53.374 52.037 0.066 0.000 0.844 519 A CB -1.995 17.035 19.000 0.051 0.000 1.006 519 A HN 1.000 nan 8.150 nan 0.000 0.577 520 E N -3.626 116.645 120.200 0.120 0.000 2.539 520 E HA -0.228 4.122 4.350 0.000 0.000 0.253 520 E C 1.276 177.946 176.600 0.117 0.000 1.145 520 E CA 1.247 57.742 56.400 0.159 0.000 0.738 520 E CB -1.989 27.794 29.700 0.138 0.000 1.308 520 E HN 2.482 nan 8.360 nan 0.000 0.409 521 G N -0.196 108.658 108.800 0.090 0.000 2.162 521 G HA2 -0.399 3.561 3.960 0.000 0.000 0.260 521 G HA3 -0.399 3.561 3.960 0.000 0.000 0.260 521 G C 0.396 175.319 174.900 0.038 0.000 0.976 521 G CA 0.786 45.924 45.100 0.065 0.000 0.655 521 G HN 0.327 nan 8.290 nan 0.000 0.533 522 R N -1.007 119.515 120.500 0.037 0.000 2.580 522 R HA 0.566 4.906 4.340 0.000 0.000 0.267 522 R C 0.438 176.754 176.300 0.027 0.000 1.125 522 R CA -0.997 55.115 56.100 0.020 0.000 1.188 522 R CB 0.245 30.558 30.300 0.022 0.000 1.155 522 R HN 0.081 nan 8.270 nan 0.000 0.586 523 L N 2.260 123.498 121.223 0.025 0.000 2.615 523 L HA -0.095 4.245 4.340 0.000 0.000 0.271 523 L C 1.316 178.207 176.870 0.035 0.000 1.183 523 L CA 0.618 55.478 54.840 0.033 0.000 0.933 523 L CB 0.043 42.124 42.059 0.036 0.000 1.199 523 L HN 0.577 nan 8.230 nan 0.000 0.487 524 L N 4.387 125.633 121.223 0.038 0.000 2.042 524 L HA -0.207 4.133 4.340 0.000 0.000 0.210 524 L C 2.213 179.106 176.870 0.039 0.000 1.076 524 L CA 1.756 56.620 54.840 0.040 0.000 0.749 524 L CB -0.622 41.463 42.059 0.044 0.000 0.893 524 L HN 0.934 nan 8.230 nan 0.000 0.432 525 N N -0.204 118.519 118.700 0.038 0.000 2.244 525 N HA -0.227 4.513 4.740 0.000 0.000 0.183 525 N C 1.879 177.409 175.510 0.033 0.000 1.016 525 N CA 1.852 54.924 53.050 0.038 0.000 0.866 525 N CB -0.841 37.670 38.487 0.039 0.000 0.980 525 N HN 0.473 nan 8.380 nan 0.000 0.430 526 L N 0.878 122.119 121.223 0.031 0.000 2.131 526 L HA -0.088 4.252 4.340 0.000 0.000 0.210 526 L C 2.031 178.913 176.870 0.020 0.000 1.092 526 L CA 1.657 56.512 54.840 0.026 0.000 0.759 526 L CB -0.346 41.730 42.059 0.029 0.000 0.903 526 L HN 0.350 nan 8.230 nan 0.000 0.435 527 S N -3.376 112.339 115.700 0.024 0.000 2.520 527 S HA 0.048 4.518 4.470 0.000 0.000 0.219 527 S C 1.239 175.853 174.600 0.023 0.000 1.028 527 S CA -0.346 57.866 58.200 0.021 0.000 0.921 527 S CB 0.094 63.307 63.200 0.022 0.000 0.844 527 S HN 0.347 nan 8.310 nan 0.000 0.495 528 C N 1.258 120.575 119.300 0.029 0.000 3.255 528 C HA 0.691 5.151 4.460 0.000 0.000 0.282 528 C C 0.810 175.822 174.990 0.037 0.000 1.441 528 C CA -0.512 58.526 59.018 0.033 0.000 1.785 528 C CB -0.901 26.863 27.740 0.041 0.000 2.583 528 C HN 0.532 nan 8.230 nan 0.000 0.615 529 S N -0.517 115.203 115.700 0.034 0.000 2.638 529 S HA 0.704 5.174 4.470 0.000 0.000 0.274 529 S C -0.955 173.662 174.600 0.029 0.000 1.157 529 S CA -0.016 58.207 58.200 0.037 0.000 0.826 529 S CB 1.717 64.944 63.200 0.045 0.000 1.139 529 S HN 0.246 nan 8.310 nan 0.000 0.474 530 T N 1.675 116.248 114.554 0.032 0.000 2.841 530 T HA 0.483 4.833 4.350 0.000 0.000 0.283 530 T C -0.797 173.924 174.700 0.035 0.000 1.000 530 T CA -0.432 61.682 62.100 0.024 0.000 0.977 530 T CB 1.415 70.295 68.868 0.020 0.000 0.979 530 T HN 0.438 nan 8.240 nan 0.000 0.446 531 V N 5.420 125.350 119.914 0.027 0.000 2.470 531 V HA 0.201 4.321 4.120 0.000 0.000 0.276 531 V C -1.874 174.249 176.094 0.048 0.000 1.040 531 V CA -1.463 60.864 62.300 0.044 0.000 1.008 531 V CB -0.062 31.779 31.823 0.030 0.000 0.990 531 V HN 0.731 nan 8.190 nan 0.000 0.477 532 P HA 0.128 nan 4.420 nan 0.000 0.269 532 P C 1.119 178.467 177.300 0.080 0.000 1.209 532 P CA 0.008 63.161 63.100 0.088 0.000 0.776 532 P CB 0.451 32.229 31.700 0.131 0.000 0.876 533 T N 1.101 115.694 114.554 0.066 0.000 2.759 533 T HA -0.184 4.166 4.350 0.000 0.000 0.269 533 T C 1.314 176.037 174.700 0.038 0.000 1.042 533 T CA 1.212 63.332 62.100 0.033 0.000 1.140 533 T CB -0.820 68.058 68.868 0.018 0.000 0.864 533 T HN 0.411 nan 8.240 nan 0.000 0.455 534 F N 1.724 121.649 119.950 -0.040 0.000 2.126 534 F HA -0.169 4.358 4.527 0.000 0.000 0.299 534 F C 2.116 177.827 175.800 -0.148 0.000 1.096 534 F CA 0.995 58.960 58.000 -0.058 0.000 1.255 534 F CB -0.300 38.676 39.000 -0.040 0.000 0.997 534 F HN -0.062 nan 8.300 nan 0.000 0.479 535 V N 0.648 120.570 119.914 0.013 0.000 2.453 535 V HA -0.266 3.854 4.120 0.000 0.000 0.247 535 V C 2.383 178.372 176.094 -0.174 0.000 1.048 535 V CA 1.653 63.861 62.300 -0.152 0.000 1.049 535 V CB -0.676 31.184 31.823 0.063 0.000 0.672 535 V HN 0.369 nan 8.190 nan 0.000 0.457 536 L N 0.215 121.383 121.223 -0.091 0.000 2.127 536 L HA -0.176 4.164 4.340 0.000 0.000 0.211 536 L C 2.694 179.493 176.870 -0.120 0.000 1.089 536 L CA 1.818 56.610 54.840 -0.079 0.000 0.757 536 L CB -0.688 41.343 42.059 -0.046 0.000 0.899 536 L HN 0.420 nan 8.230 nan 0.000 0.434 537 S N 0.125 115.720 115.700 -0.175 0.000 2.383 537 S HA -0.128 4.342 4.470 0.000 0.000 0.227 537 S C 2.036 176.539 174.600 -0.162 0.000 1.026 537 S CA 0.743 58.857 58.200 -0.144 0.000 0.981 537 S CB -0.051 63.065 63.200 -0.140 0.000 0.818 537 S HN 0.231 nan 8.310 nan 0.000 0.472 538 I N 1.720 122.008 120.570 -0.469 0.000 2.163 538 I HA -0.138 4.032 4.170 0.000 0.000 0.243 538 I C 2.497 178.473 176.117 -0.235 0.000 1.085 538 I CA 1.649 62.597 61.300 -0.587 0.000 1.347 538 I CB -1.983 35.556 38.000 -0.768 0.000 1.044 538 I HN 0.369 nan 8.210 nan 0.000 0.408 539 T N 1.329 115.786 114.554 -0.162 0.000 2.708 539 T HA -0.124 4.226 4.350 0.000 0.000 0.266 539 T C 2.065 176.750 174.700 -0.024 0.000 1.037 539 T CA 1.646 63.711 62.100 -0.058 0.000 1.146 539 T CB -0.338 68.515 68.868 -0.025 0.000 0.865 539 T HN 0.465 nan 8.240 nan 0.000 0.435 540 A N 1.250 124.051 122.820 -0.032 0.000 1.902 540 A HA -0.127 4.193 4.320 0.000 0.000 0.217 540 A C 2.555 180.140 177.584 0.001 0.000 1.181 540 A CA 2.096 54.130 52.037 -0.006 0.000 0.623 540 A CB -1.213 17.770 19.000 -0.030 0.000 0.818 540 A HN 0.488 nan 8.150 nan 0.000 0.443 541 T N -0.277 114.271 114.554 -0.009 0.000 2.777 541 T HA -0.103 4.247 4.350 0.000 0.000 0.266 541 T C 2.007 176.718 174.700 0.018 0.000 1.040 541 T CA 1.842 63.944 62.100 0.003 0.000 1.141 541 T CB -0.560 68.339 68.868 0.052 0.000 0.868 541 T HN 0.550 nan 8.240 nan 0.000 0.444 542 T N 2.424 116.986 114.554 0.013 0.000 2.720 542 T HA -0.152 4.198 4.350 0.000 0.000 0.268 542 T C 2.143 176.869 174.700 0.045 0.000 1.037 542 T CA 1.274 63.394 62.100 0.033 0.000 1.144 542 T CB -0.304 68.578 68.868 0.024 0.000 0.864 542 T HN 0.486 nan 8.240 nan 0.000 0.444 543 Q N 0.490 120.316 119.800 0.043 0.000 2.079 543 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 543 Q C 2.779 178.818 176.000 0.064 0.000 0.974 543 Q CA 1.324 57.161 55.803 0.057 0.000 0.840 543 Q CB -0.337 28.445 28.738 0.073 0.000 0.898 543 Q HN 0.557 nan 8.270 nan 0.000 0.430 544 A N 1.042 123.899 122.820 0.061 0.000 1.865 544 A HA -0.189 4.131 4.320 0.000 0.000 0.217 544 A C 2.076 179.705 177.584 0.075 0.000 1.191 544 A CA 1.289 53.365 52.037 0.065 0.000 0.623 544 A CB -0.825 18.203 19.000 0.046 0.000 0.826 544 A HN 0.306 nan 8.150 nan 0.000 0.444 545 L N -0.948 120.323 121.223 0.080 0.000 2.131 545 L HA -0.190 4.150 4.340 0.000 0.000 0.210 545 L C 3.084 180.009 176.870 0.090 0.000 1.092 545 L CA 0.946 55.852 54.840 0.111 0.000 0.759 545 L CB -0.592 41.551 42.059 0.142 0.000 0.903 545 L HN 0.474 nan 8.230 nan 0.000 0.435 546 A N 0.332 123.190 122.820 0.064 0.000 1.873 546 A HA -0.156 4.164 4.320 0.000 0.000 0.215 546 A C 2.247 179.845 177.584 0.024 0.000 1.186 546 A CA 1.303 53.358 52.037 0.031 0.000 0.616 546 A CB -0.659 18.353 19.000 0.019 0.000 0.823 546 A HN 0.322 nan 8.150 nan 0.000 0.442 547 L N -0.528 120.721 121.223 0.044 0.000 2.012 547 L HA -0.217 4.123 4.340 0.000 0.000 0.210 547 L C 2.508 179.434 176.870 0.092 0.000 1.073 547 L CA 1.513 56.384 54.840 0.052 0.000 0.748 547 L CB -0.556 41.535 42.059 0.054 0.000 0.891 547 L HN 0.381 nan 8.230 nan 0.000 0.431 548 I N -0.369 120.262 120.570 0.101 0.000 2.226 548 I HA -0.284 3.886 4.170 0.000 0.000 0.245 548 I C 2.626 178.827 176.117 0.141 0.000 1.100 548 I CA 1.235 62.618 61.300 0.138 0.000 1.374 548 I CB -0.224 37.851 38.000 0.126 0.000 1.057 548 I HN 0.286 nan 8.210 nan 0.000 0.413 549 E N 1.454 121.716 120.200 0.102 0.000 2.072 549 E HA -0.174 4.176 4.350 0.000 0.000 0.191 549 E C 2.129 178.789 176.600 0.101 0.000 0.985 549 E CA 1.458 57.919 56.400 0.102 0.000 0.801 549 E CB -0.240 29.507 29.700 0.079 0.000 0.750 549 E HN 0.418 nan 8.360 nan 0.000 0.452 550 L N -0.583 120.647 121.223 0.011 0.000 2.044 550 L HA -0.116 4.224 4.340 0.000 0.000 0.205 550 L C 2.370 179.293 176.870 0.088 0.000 1.075 550 L CA 1.353 56.176 54.840 -0.030 0.000 0.747 550 L CB -0.585 41.413 42.059 -0.102 0.000 0.903 550 L HN 0.249 nan 8.230 nan 0.000 0.435 551 Y N 1.073 121.373 120.300 0.001 0.000 2.242 551 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 551 Y C 2.079 177.989 175.900 0.018 0.000 1.137 551 Y CA 1.405 59.508 58.100 0.005 0.000 1.181 551 Y CB -0.062 38.402 38.460 0.008 0.000 0.989 551 Y HN 0.202 nan 8.280 nan 0.000 0.527 552 N N 0.550 119.244 118.700 -0.010 0.000 2.268 552 N HA 0.194 4.934 4.740 0.000 0.000 0.204 552 N C -0.094 175.387 175.510 -0.047 0.000 1.124 552 N CA 0.562 53.565 53.050 -0.078 0.000 0.838 552 N CB 0.142 38.655 38.487 0.044 0.000 0.994 552 N HN 0.207 nan 8.380 nan 0.000 0.489 553 A N 2.546 125.365 122.820 -0.001 0.000 2.477 553 A HA 0.308 4.628 4.320 0.000 0.000 0.246 553 A C -1.803 175.743 177.584 -0.065 0.000 1.078 553 A CA -0.813 51.235 52.037 0.018 0.000 0.770 553 A CB -0.154 18.959 19.000 0.188 0.000 1.011 553 A HN 0.017 nan 8.150 nan 0.000 0.494 554 P HA 0.262 nan 4.420 nan 0.000 0.268 554 P C 0.988 178.225 177.300 -0.105 0.000 1.208 554 P CA 0.729 63.769 63.100 -0.100 0.000 0.777 554 P CB 0.312 31.950 31.700 -0.104 0.000 0.875 555 E N 2.039 122.188 120.200 -0.086 0.000 2.160 555 E HA -0.153 4.197 4.350 0.000 0.000 0.195 555 E C 2.212 178.766 176.600 -0.077 0.000 0.991 555 E CA 1.906 58.263 56.400 -0.070 0.000 0.810 555 E CB -1.535 28.131 29.700 -0.057 0.000 0.742 555 E HN 0.682 nan 8.360 nan 0.000 0.466 556 G N 0.308 109.052 108.800 -0.093 0.000 2.446 556 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 556 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 556 G C 1.897 176.699 174.900 -0.163 0.000 1.168 556 G CA 1.193 46.231 45.100 -0.103 0.000 0.771 556 G HN 0.533 nan 8.290 nan 0.000 0.551 557 R N -0.846 119.490 120.500 -0.274 0.000 2.073 557 R HA -0.000 4.340 4.340 0.000 0.000 0.234 557 R C -0.052 175.813 176.300 -0.726 0.000 1.134 557 R CA 0.818 56.592 56.100 -0.544 0.000 0.952 557 R CB -0.208 29.622 30.300 -0.783 0.000 0.850 557 R HN 0.429 nan 8.270 nan 0.000 0.433 558 Y N -1.060 119.078 120.300 -0.270 0.000 2.350 558 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 558 Y C -0.251 175.595 175.900 -0.091 0.000 0.961 558 Y CA -0.732 57.120 58.100 -0.414 0.000 1.100 558 Y CB 2.182 40.376 38.460 -0.444 0.000 1.179 558 Y HN -0.044 nan 8.280 nan 0.000 0.454 559 K N 1.845 122.410 120.400 0.276 0.000 2.589 559 K HA 0.390 4.710 4.320 0.000 0.000 0.253 559 K C -0.338 176.421 176.600 0.266 0.000 0.974 559 K CA -0.943 55.477 56.287 0.222 0.000 0.835 559 K CB 1.231 33.805 32.500 0.123 0.000 1.272 559 K HN 0.756 nan 8.250 nan 0.000 0.444 560 Q N 0.211 120.123 119.800 0.186 0.000 2.475 560 Q HA -0.189 4.151 4.340 0.000 0.000 0.280 560 Q C -0.510 175.536 176.000 0.077 0.000 1.234 560 Q CA 1.584 57.459 55.803 0.121 0.000 0.873 560 Q CB -1.148 27.648 28.738 0.096 0.000 1.256 560 Q HN 0.865 nan 8.270 nan 0.000 0.475 561 D N -1.643 118.790 120.400 0.055 0.000 2.692 561 D HA 0.402 5.042 4.640 0.000 0.000 0.290 561 D C -1.132 174.983 176.300 -0.308 0.000 1.281 561 D CA -0.538 53.358 54.000 -0.173 0.000 0.804 561 D CB 1.828 42.430 40.800 -0.331 0.000 1.331 561 D HN -0.099 nan 8.370 nan 0.000 0.432 562 V N 2.345 122.011 119.914 -0.414 0.000 2.406 562 V HA 0.398 4.518 4.120 0.000 0.000 0.272 562 V C -0.550 175.274 176.094 -0.451 0.000 1.043 562 V CA -0.236 61.828 62.300 -0.393 0.000 0.915 562 V CB 0.254 31.691 31.823 -0.645 0.000 0.988 562 V HN 0.350 nan 8.190 nan 0.000 0.466 563 Y N 3.748 124.041 120.300 -0.011 0.000 2.487 563 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 563 Y C 0.278 176.202 175.900 0.039 0.000 1.076 563 Y CA -0.965 57.168 58.100 0.055 0.000 1.115 563 Y CB 1.417 39.925 38.460 0.079 0.000 1.235 563 Y HN 0.414 nan 8.280 nan 0.000 0.468 564 L N 2.576 123.944 121.223 0.241 0.000 2.399 564 L HA 0.266 4.606 4.340 0.000 0.000 0.266 564 L C -0.268 176.694 176.870 0.154 0.000 1.114 564 L CA -0.956 53.984 54.840 0.167 0.000 0.804 564 L CB 0.626 42.775 42.059 0.151 0.000 1.146 564 L HN 0.460 nan 8.230 nan 0.000 0.451 565 L N 4.066 125.355 121.223 0.110 0.000 2.559 565 L HA 0.110 4.450 4.340 0.000 0.000 0.274 565 L C -2.035 174.905 176.870 0.117 0.000 1.205 565 L CA -0.566 54.333 54.840 0.098 0.000 0.907 565 L CB -0.072 42.039 42.059 0.087 0.000 1.153 565 L HN 0.323 nan 8.230 nan 0.000 0.490 566 P HA 0.057 nan 4.420 nan 0.000 0.269 566 P C -0.094 177.261 177.300 0.092 0.000 1.209 566 P CA -0.329 62.839 63.100 0.113 0.000 0.776 566 P CB 0.659 32.428 31.700 0.114 0.000 0.876 567 K N 3.383 123.827 120.400 0.074 0.000 2.063 567 K HA -0.179 4.141 4.320 0.000 0.000 0.208 567 K C 1.618 178.257 176.600 0.065 0.000 1.048 567 K CA 1.796 58.124 56.287 0.069 0.000 0.928 567 K CB -0.461 32.068 32.500 0.049 0.000 0.713 567 K HN 0.192 nan 8.250 nan 0.000 0.442 568 K N -0.293 120.125 120.400 0.030 0.000 2.103 568 K HA -0.121 4.199 4.320 0.000 0.000 0.207 568 K C 1.988 178.643 176.600 0.092 0.000 1.048 568 K CA 1.470 57.767 56.287 0.017 0.000 0.930 568 K CB -0.159 32.320 32.500 -0.035 0.000 0.716 568 K HN 0.255 nan 8.250 nan 0.000 0.444 569 M N 0.517 120.184 119.600 0.111 0.000 2.175 569 M HA -0.152 4.329 4.480 0.000 0.000 0.264 569 M C 1.693 178.106 176.300 0.189 0.000 1.063 569 M CA 1.417 56.820 55.300 0.171 0.000 1.119 569 M CB -0.929 31.756 32.600 0.143 0.000 1.377 569 M HN 0.073 nan 8.290 nan 0.000 0.415 570 D N 0.336 120.825 120.400 0.149 0.000 2.144 570 D HA -0.135 4.505 4.640 0.000 0.000 0.200 570 D C 1.790 178.199 176.300 0.181 0.000 0.978 570 D CA 1.182 55.270 54.000 0.147 0.000 0.833 570 D CB 0.154 41.030 40.800 0.126 0.000 0.961 570 D HN 0.409 nan 8.370 nan 0.000 0.470 571 E N -1.108 119.209 120.200 0.196 0.000 2.110 571 E HA -0.214 4.136 4.350 0.000 0.000 0.193 571 E C 1.641 178.425 176.600 0.306 0.000 0.988 571 E CA 0.706 57.253 56.400 0.245 0.000 0.804 571 E CB -0.190 29.654 29.700 0.240 0.000 0.745 571 E HN 0.391 nan 8.360 nan 0.000 0.458 572 Y N 1.090 121.467 120.300 0.128 0.000 2.200 572 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 572 Y C 2.100 178.086 175.900 0.143 0.000 1.137 572 Y CA 0.540 58.715 58.100 0.124 0.000 1.163 572 Y CB -0.420 38.096 38.460 0.092 0.000 0.988 572 Y HN -0.179 nan 8.280 nan 0.000 0.518 573 V N 0.399 120.394 119.914 0.136 0.000 2.252 573 V HA -0.383 3.737 4.120 0.000 0.000 0.249 573 V C 2.702 178.904 176.094 0.180 0.000 1.056 573 V CA 2.078 64.425 62.300 0.077 0.000 1.022 573 V CB -1.683 30.180 31.823 0.067 0.000 0.641 573 V HN 0.491 nan 8.190 nan 0.000 0.445 574 A N -0.524 122.411 122.820 0.192 0.000 1.858 574 A HA -0.255 4.065 4.320 0.000 0.000 0.216 574 A C 2.585 180.330 177.584 0.269 0.000 1.190 574 A CA 2.378 54.559 52.037 0.240 0.000 0.617 574 A CB -0.983 18.155 19.000 0.230 0.000 0.827 574 A HN 0.521 nan 8.150 nan 0.000 0.443 575 S N -0.341 115.503 115.700 0.239 0.000 2.370 575 S HA -0.147 4.323 4.470 0.000 0.000 0.226 575 S C 1.900 176.590 174.600 0.150 0.000 1.033 575 S CA 1.613 59.949 58.200 0.227 0.000 1.011 575 S CB -0.561 62.822 63.200 0.305 0.000 0.852 575 S HN 0.466 nan 8.310 nan 0.000 0.457 576 L N -0.017 121.221 121.223 0.026 0.000 2.265 576 L HA -0.068 4.272 4.340 0.000 0.000 0.215 576 L C 1.914 178.694 176.870 -0.150 0.000 1.117 576 L CA 1.297 56.057 54.840 -0.133 0.000 0.782 576 L CB -0.399 41.447 42.059 -0.355 0.000 0.914 576 L HN 0.439 nan 8.230 nan 0.000 0.441 577 H N -1.747 117.347 119.070 0.041 0.000 2.575 577 H HA 0.106 4.662 4.556 0.000 0.000 0.267 577 H C 1.995 177.481 175.328 0.262 0.000 0.966 577 H CA 0.113 56.236 56.048 0.124 0.000 1.165 577 H CB 0.319 30.176 29.762 0.158 0.000 1.433 577 H HN 0.146 nan 8.280 nan 0.000 0.544 578 L N 0.680 122.105 121.223 0.337 0.000 2.083 578 L HA -0.075 4.265 4.340 0.000 0.000 0.209 578 L C -0.613 176.396 176.870 0.232 0.000 1.083 578 L CA 0.881 55.942 54.840 0.368 0.000 0.752 578 L CB -1.095 41.118 42.059 0.257 0.000 0.899 578 L HN 0.238 nan 8.230 nan 0.000 0.433 579 P HA -0.123 nan 4.420 nan 0.000 0.221 579 P C 1.485 178.748 177.300 -0.062 0.000 1.145 579 P CA 1.171 64.292 63.100 0.035 0.000 0.795 579 P CB -0.132 31.576 31.700 0.013 0.000 0.775 580 T N -1.162 113.284 114.554 -0.181 0.000 2.803 580 T HA -0.120 4.230 4.350 0.000 0.000 0.269 580 T C 0.790 175.154 174.700 -0.560 0.000 1.052 580 T CA 1.310 63.148 62.100 -0.436 0.000 1.136 580 T CB -0.723 67.748 68.868 -0.661 0.000 0.864 580 T HN 0.125 nan 8.240 nan 0.000 0.467 581 F N 0.774 120.727 119.950 0.004 0.000 2.695 581 F HA 0.280 4.807 4.527 0.000 0.000 0.303 581 F C 0.471 176.224 175.800 -0.077 0.000 1.091 581 F CA -0.833 57.139 58.000 -0.048 0.000 1.300 581 F CB -0.202 38.766 39.000 -0.055 0.000 1.071 581 F HN -0.050 nan 8.300 nan 0.000 0.578 582 D N 0.785 121.205 120.400 0.033 0.000 2.751 582 D HA -0.185 4.455 4.640 0.000 0.000 0.233 582 D C 0.385 176.510 176.300 -0.292 0.000 1.149 582 D CA 0.864 54.826 54.000 -0.064 0.000 0.682 582 D CB -1.193 39.575 40.800 -0.054 0.000 1.068 582 D HN 0.312 nan 8.370 nan 0.000 0.429 583 A N 0.109 122.866 122.820 -0.105 0.000 2.363 583 A HA 0.503 4.823 4.320 0.000 0.000 0.270 583 A C -0.113 177.386 177.584 -0.141 0.000 1.121 583 A CA -0.219 51.735 52.037 -0.137 0.000 0.800 583 A CB 0.472 19.511 19.000 0.064 0.000 1.052 583 A HN 0.363 nan 8.150 nan 0.000 0.493 584 H N 1.793 120.901 119.070 0.063 0.000 2.685 584 H HA 0.387 4.943 4.556 0.000 0.000 0.307 584 H C -0.631 174.719 175.328 0.037 0.000 1.017 584 H CA -0.784 55.293 56.048 0.050 0.000 1.237 584 H CB 1.223 31.007 29.762 0.037 0.000 1.409 584 H HN 0.585 nan 8.280 nan 0.000 0.488 585 L N 2.816 124.135 121.223 0.160 0.000 2.426 585 L HA 0.137 4.477 4.340 0.000 0.000 0.271 585 L C 0.242 177.148 176.870 0.061 0.000 1.169 585 L CA 0.374 55.264 54.840 0.084 0.000 0.836 585 L CB 0.885 42.993 42.059 0.082 0.000 1.112 585 L HN 0.590 nan 8.230 nan 0.000 0.465 586 T N 4.296 118.859 114.554 0.015 0.000 2.909 586 T HA 0.266 4.616 4.350 0.000 0.000 0.286 586 T C -0.343 174.346 174.700 -0.018 0.000 1.002 586 T CA -0.455 61.646 62.100 0.002 0.000 1.074 586 T CB 0.820 69.681 68.868 -0.012 0.000 0.984 586 T HN 0.562 nan 8.240 nan 0.000 0.495 587 E N 2.053 122.256 120.200 0.004 0.000 2.179 587 E HA 0.373 4.723 4.350 0.000 0.000 0.275 587 E C -0.541 176.070 176.600 0.018 0.000 0.945 587 E CA -0.610 55.802 56.400 0.020 0.000 0.792 587 E CB 0.870 30.596 29.700 0.045 0.000 1.125 587 E HN 0.480 nan 8.360 nan 0.000 0.397 588 L N 3.114 124.357 121.223 0.033 0.000 2.456 588 L HA 0.091 4.432 4.340 0.000 0.000 0.272 588 L C 1.087 177.988 176.870 0.053 0.000 1.189 588 L CA -0.080 54.789 54.840 0.047 0.000 0.846 588 L CB 0.487 42.599 42.059 0.088 0.000 1.111 588 L HN 0.662 nan 8.230 nan 0.000 0.475 589 T N -2.205 112.373 114.554 0.040 0.000 2.766 589 T HA 0.039 4.389 4.350 0.000 0.000 0.295 589 T C 0.820 175.550 174.700 0.051 0.000 1.024 589 T CA -0.756 61.366 62.100 0.037 0.000 1.018 589 T CB 0.845 69.726 68.868 0.022 0.000 1.002 589 T HN 0.546 nan 8.240 nan 0.000 0.532 590 D N -0.076 120.351 120.400 0.044 0.000 2.144 590 D HA -0.125 4.515 4.640 0.000 0.000 0.199 590 D C 1.823 178.157 176.300 0.057 0.000 0.984 590 D CA 1.304 55.334 54.000 0.049 0.000 0.834 590 D CB -0.146 40.676 40.800 0.038 0.000 0.955 590 D HN 0.861 nan 8.370 nan 0.000 0.465 591 E N 0.922 121.151 120.200 0.048 0.000 2.031 591 E HA -0.217 4.133 4.350 0.000 0.000 0.193 591 E C 1.971 178.622 176.600 0.086 0.000 0.994 591 E CA 0.981 57.413 56.400 0.053 0.000 0.800 591 E CB 0.088 29.801 29.700 0.022 0.000 0.752 591 E HN 0.284 nan 8.360 nan 0.000 0.447 592 Q N 0.061 119.903 119.800 0.069 0.000 2.096 592 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 592 Q C 2.225 178.321 176.000 0.158 0.000 0.982 592 Q CA 1.528 57.395 55.803 0.106 0.000 0.850 592 Q CB -0.226 28.550 28.738 0.063 0.000 0.901 592 Q HN 0.362 nan 8.270 nan 0.000 0.422 593 A N 1.605 124.498 122.820 0.122 0.000 1.883 593 A HA -0.274 4.046 4.320 0.000 0.000 0.217 593 A C 2.031 179.683 177.584 0.112 0.000 1.186 593 A CA 1.827 53.938 52.037 0.123 0.000 0.624 593 A CB -0.565 18.498 19.000 0.105 0.000 0.822 593 A HN 0.232 nan 8.150 nan 0.000 0.444 594 K N -1.901 118.562 120.400 0.105 0.000 2.057 594 K HA -0.215 4.105 4.320 0.000 0.000 0.207 594 K C 1.953 178.621 176.600 0.114 0.000 1.049 594 K CA 1.831 58.173 56.287 0.091 0.000 0.931 594 K CB -0.381 32.169 32.500 0.084 0.000 0.714 594 K HN 0.539 nan 8.250 nan 0.000 0.440 595 Y N 1.175 121.492 120.300 0.028 0.000 2.224 595 Y HA -0.149 4.402 4.550 0.000 0.000 0.289 595 Y C 1.632 177.550 175.900 0.030 0.000 1.146 595 Y CA 1.457 59.572 58.100 0.025 0.000 1.182 595 Y CB 0.057 38.531 38.460 0.023 0.000 0.983 595 Y HN 0.030 nan 8.280 nan 0.000 0.524 596 L N -0.949 120.322 121.223 0.080 0.000 2.529 596 L HA 0.207 4.547 4.340 0.000 0.000 0.223 596 L C 1.420 178.288 176.870 -0.004 0.000 1.113 596 L CA 0.600 55.449 54.840 0.014 0.000 0.861 596 L CB -0.402 41.726 42.059 0.115 0.000 1.012 596 L HN 0.411 nan 8.230 nan 0.000 0.461 597 G N 1.276 110.082 108.800 0.009 0.000 2.256 597 G HA2 -0.251 3.709 3.960 0.000 0.000 0.272 597 G HA3 -0.251 3.709 3.960 0.000 0.000 0.272 597 G C -0.308 174.608 174.900 0.028 0.000 1.076 597 G CA 0.009 45.113 45.100 0.006 0.000 0.882 597 G HN 0.225 nan 8.290 nan 0.000 0.497 598 L N -0.697 120.559 121.223 0.055 0.000 2.350 598 L HA 0.519 4.859 4.340 0.000 0.000 0.260 598 L C 0.225 177.130 176.870 0.058 0.000 1.015 598 L CA -1.294 53.585 54.840 0.065 0.000 0.821 598 L CB 1.798 43.940 42.059 0.139 0.000 1.370 598 L HN 0.165 nan 8.230 nan 0.000 0.416 599 N N 1.063 119.772 118.700 0.015 0.000 2.520 599 N HA 0.081 4.821 4.740 0.000 0.000 0.273 599 N C 0.538 176.085 175.510 0.063 0.000 1.155 599 N CA 0.082 53.138 53.050 0.008 0.000 0.967 599 N CB 1.586 40.043 38.487 -0.050 0.000 1.092 599 N HN 0.565 nan 8.380 nan 0.000 0.457 600 K N 1.681 122.142 120.400 0.102 0.000 2.160 600 K HA -0.088 4.232 4.320 0.000 0.000 0.206 600 K C 0.593 177.332 176.600 0.231 0.000 1.047 600 K CA 1.264 57.660 56.287 0.181 0.000 0.930 600 K CB 0.151 32.721 32.500 0.116 0.000 0.720 600 K HN 0.515 nan 8.250 nan 0.000 0.450 601 N N 0.022 118.760 118.700 0.063 0.000 2.322 601 N HA 0.064 4.804 4.740 0.000 0.000 0.194 601 N C 0.389 175.722 175.510 -0.295 0.000 1.126 601 N CA 0.785 53.837 53.050 0.003 0.000 0.845 601 N CB 0.999 39.472 38.487 -0.024 0.000 0.976 601 N HN 0.285 nan 8.380 nan 0.000 0.475 602 G N 1.848 110.248 108.800 -0.667 0.000 2.760 602 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 602 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 602 G C -2.874 171.736 174.900 -0.484 0.000 1.359 602 G CA -0.951 43.424 45.100 -1.207 0.000 0.861 602 G HN 0.084 nan 8.290 nan 0.000 0.541 603 P HA 0.396 nan 4.420 nan 0.000 0.271 603 P C 0.333 177.391 177.300 -0.405 0.000 1.218 603 P CA -0.108 62.747 63.100 -0.409 0.000 0.780 603 P CB 0.261 31.872 31.700 -0.147 0.000 0.901 604 F N 0.418 120.397 119.950 0.048 0.000 2.569 604 F HA 0.136 4.663 4.527 0.000 0.000 0.295 604 F C 1.454 177.278 175.800 0.040 0.000 1.115 604 F CA 0.697 58.724 58.000 0.045 0.000 1.450 604 F CB 0.109 39.140 39.000 0.052 0.000 1.107 604 F HN 0.070 nan 8.300 nan 0.000 0.563 605 K N 0.032 120.528 120.400 0.159 0.000 2.482 605 K HA 0.419 4.740 4.320 0.000 0.000 0.257 605 K C -2.640 173.998 176.600 0.064 0.000 0.969 605 K CA -1.887 54.465 56.287 0.108 0.000 0.842 605 K CB 1.425 33.994 32.500 0.115 0.000 1.359 605 K HN -0.289 nan 8.250 nan 0.000 0.441 606 P HA 0.058 nan 4.420 nan 0.000 0.280 606 P C -0.344 176.984 177.300 0.046 0.000 1.278 606 P CA -0.166 62.957 63.100 0.039 0.000 0.787 606 P CB 0.305 32.025 31.700 0.033 0.000 1.163 607 N N 0.000 118.726 118.700 0.044 0.000 1.763 607 N HA 0.000 4.740 4.740 0.000 0.000 0.220 607 N CA 0.000 53.081 53.050 0.052 0.000 0.885 607 N CB 0.000 38.518 38.487 0.052 0.000 1.341 607 N HN 0.000 nan 8.380 nan 0.000 0.667