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 2jlw_1_B DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSXTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AXDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K 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 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 168 G C 0.000 174.996 174.900 0.161 0.000 0.946 168 G CA 0.000 45.156 45.100 0.093 0.000 0.502 169 S N -1.395 114.382 115.700 0.127 0.000 2.596 169 S HA 0.891 5.355 4.470 -0.009 0.000 0.270 169 S C 0.006 174.663 174.600 0.096 0.000 1.155 169 S CA 0.182 58.474 58.200 0.154 0.000 0.827 169 S CB 1.345 64.616 63.200 0.118 0.000 1.130 169 S HN 2.356 nan 8.310 nan 0.000 0.467 170 A N 1.985 124.864 122.820 0.097 0.000 2.259 170 A HA 0.589 4.904 4.320 -0.009 0.000 0.278 170 A C 1.506 179.119 177.584 0.047 0.000 1.107 170 A CA -0.785 51.290 52.037 0.063 0.000 0.828 170 A CB -0.199 18.839 19.000 0.063 0.000 1.111 170 A HN 0.940 nan 8.150 nan 0.000 0.498 171 M N 0.491 120.113 119.600 0.037 0.000 2.082 171 M HA -0.168 4.306 4.480 -0.009 0.000 0.258 171 M C 2.086 178.400 176.300 0.023 0.000 1.069 171 M CA 2.242 57.560 55.300 0.029 0.000 1.102 171 M CB -1.695 30.922 32.600 0.029 0.000 1.336 171 M HN 0.947 nan 8.290 nan 0.000 0.404 172 G N 0.612 109.427 108.800 0.026 0.000 2.524 172 G HA2 -0.154 3.800 3.960 -0.009 0.000 0.215 172 G HA3 -0.154 3.800 3.960 -0.009 0.000 0.215 172 G C 0.505 175.410 174.900 0.010 0.000 1.239 172 G CA 0.440 45.552 45.100 0.019 0.000 0.798 172 G HN 0.637 nan 8.290 nan 0.000 0.557 173 E N 1.466 121.674 120.200 0.013 0.000 2.392 173 E HA 0.310 4.654 4.350 -0.009 0.000 0.256 173 E C -2.672 173.902 176.600 -0.044 0.000 1.145 173 E CA -1.831 54.558 56.400 -0.018 0.000 0.929 173 E CB 0.621 30.317 29.700 -0.006 0.000 0.998 173 E HN 0.101 nan 8.360 nan 0.000 0.442 174 P HA 0.051 nan 4.420 nan 0.000 0.274 174 P C -0.731 176.470 177.300 -0.166 0.000 1.237 174 P CA -0.292 62.740 63.100 -0.114 0.000 0.793 174 P CB 0.478 32.099 31.700 -0.132 0.000 0.977 175 D N 0.375 120.730 120.400 -0.074 0.000 2.424 175 D HA -0.006 4.628 4.640 -0.009 0.000 0.244 175 D C 0.476 176.749 176.300 -0.045 0.000 1.134 175 D CA 0.294 54.295 54.000 0.002 0.000 0.881 175 D CB 0.394 41.221 40.800 0.045 0.000 1.191 175 D HN 0.354 nan 8.370 nan 0.000 0.445 176 Y N 0.815 121.127 120.300 0.021 0.000 2.395 176 Y HA -0.007 4.537 4.550 -0.010 0.000 0.293 176 Y C 1.086 177.000 175.900 0.024 0.000 1.123 176 Y CA 0.196 58.308 58.100 0.020 0.000 1.227 176 Y CB 0.268 38.737 38.460 0.014 0.000 1.012 176 Y HN 0.332 nan 8.280 nan 0.000 0.552 177 E N 0.704 121.012 120.200 0.180 0.000 2.174 177 E HA 0.450 4.794 4.350 -0.009 0.000 0.282 177 E C -1.426 175.233 176.600 0.098 0.000 0.992 177 E CA -0.354 56.116 56.400 0.117 0.000 0.803 177 E CB 0.989 30.745 29.700 0.094 0.000 1.090 177 E HN -0.134 nan 8.360 nan 0.000 0.396 178 V N 4.042 124.022 119.914 0.110 0.000 2.638 178 V HA 0.232 4.346 4.120 -0.009 0.000 0.306 178 V C -0.680 175.512 176.094 0.163 0.000 1.052 178 V CA -1.154 61.232 62.300 0.143 0.000 0.885 178 V CB 2.009 33.966 31.823 0.224 0.000 0.999 178 V HN 0.713 nan 8.190 nan 0.000 0.424 179 D N 2.927 123.398 120.400 0.118 0.000 2.472 179 D HA 0.041 4.675 4.640 -0.009 0.000 0.248 179 D C 1.410 177.827 176.300 0.195 0.000 1.174 179 D CA 0.374 54.434 54.000 0.100 0.000 0.883 179 D CB 0.976 41.792 40.800 0.027 0.000 1.149 179 D HN 0.825 nan 8.370 nan 0.000 0.488 180 E N 1.735 122.049 120.200 0.190 0.000 2.150 180 E HA -0.231 4.114 4.350 -0.009 0.000 0.193 180 E C 1.245 177.978 176.600 0.221 0.000 0.985 180 E CA 0.749 57.309 56.400 0.267 0.000 0.814 180 E CB -0.053 29.726 29.700 0.132 0.000 0.752 180 E HN 0.499 nan 8.360 nan 0.000 0.466 181 D N 1.975 122.433 120.400 0.097 0.000 2.242 181 D HA -0.262 4.372 4.640 -0.009 0.000 0.190 181 D C 2.038 178.322 176.300 -0.026 0.000 1.012 181 D CA 2.720 56.737 54.000 0.029 0.000 0.875 181 D CB -0.284 40.517 40.800 0.002 0.000 0.922 181 D HN 0.568 nan 8.370 nan 0.000 0.448 182 I N -3.393 117.101 120.570 -0.127 0.000 3.291 182 I HA 0.023 4.188 4.170 -0.009 0.000 0.279 182 I C 0.831 176.693 176.117 -0.425 0.000 1.294 182 I CA 0.506 61.611 61.300 -0.324 0.000 1.428 182 I CB -0.344 37.370 38.000 -0.477 0.000 1.070 182 I HN -0.087 nan 8.210 nan 0.000 0.478 183 F N 1.690 121.625 119.950 -0.025 0.000 2.749 183 F HA 0.335 4.857 4.527 -0.010 0.000 0.300 183 F C 1.142 176.929 175.800 -0.022 0.000 1.103 183 F CA -0.405 57.581 58.000 -0.023 0.000 1.342 183 F CB -0.042 38.949 39.000 -0.015 0.000 1.098 183 F HN -0.158 nan 8.300 nan 0.000 0.586 184 R N 1.688 122.249 120.500 0.103 0.000 2.401 184 R HA 0.146 4.480 4.340 -0.009 0.000 0.299 184 R C 0.238 176.550 176.300 0.020 0.000 1.064 184 R CA -0.247 55.888 56.100 0.058 0.000 1.000 184 R CB 0.428 30.748 30.300 0.033 0.000 0.973 184 R HN 0.072 nan 8.270 nan 0.000 0.438 185 K N 2.551 122.966 120.400 0.024 0.000 2.518 185 K HA -0.138 4.176 4.320 -0.009 0.000 0.276 185 K C 0.522 177.115 176.600 -0.012 0.000 0.974 185 K CA 0.611 56.901 56.287 0.005 0.000 0.986 185 K CB 0.244 32.751 32.500 0.011 0.000 0.901 185 K HN 0.466 nan 8.250 nan 0.000 0.497 186 K N 0.014 120.397 120.400 -0.027 0.000 3.548 186 K HA -0.174 4.140 4.320 -0.009 0.000 0.296 186 K C -0.793 175.779 176.600 -0.048 0.000 1.324 186 K CA 0.913 57.180 56.287 -0.034 0.000 0.976 186 K CB -0.650 31.838 32.500 -0.021 0.000 1.294 186 K HN 0.528 nan 8.250 nan 0.000 0.464 187 R N 1.343 121.806 120.500 -0.062 0.000 2.343 187 R HA 0.500 4.834 4.340 -0.009 0.000 0.320 187 R C -1.374 174.844 176.300 -0.138 0.000 0.956 187 R CA -0.624 55.427 56.100 -0.082 0.000 0.836 187 R CB 0.988 31.247 30.300 -0.069 0.000 1.151 187 R HN 0.191 nan 8.270 nan 0.000 0.450 188 L N 4.565 125.695 121.223 -0.154 0.000 2.277 188 L HA 0.461 4.795 4.340 -0.009 0.000 0.284 188 L C -0.782 175.968 176.870 -0.199 0.000 1.028 188 L CA -0.354 54.334 54.840 -0.254 0.000 0.835 188 L CB 1.730 43.625 42.059 -0.274 0.000 1.215 188 L HN 0.734 nan 8.230 nan 0.000 0.425 189 T N 5.612 120.038 114.554 -0.214 0.000 2.771 189 T HA 0.448 4.793 4.350 -0.009 0.000 0.291 189 T C 0.099 174.739 174.700 -0.100 0.000 0.954 189 T CA -0.118 61.900 62.100 -0.136 0.000 1.045 189 T CB 0.919 69.703 68.868 -0.140 0.000 0.917 189 T HN 0.334 nan 8.240 nan 0.000 0.484 190 I N 3.939 124.497 120.570 -0.020 0.000 2.312 190 I HA 0.305 4.469 4.170 -0.009 0.000 0.290 190 I C 0.280 176.423 176.117 0.043 0.000 1.008 190 I CA -0.325 61.013 61.300 0.064 0.000 1.226 190 I CB 0.978 39.058 38.000 0.133 0.000 1.371 190 I HN 0.438 nan 8.210 nan 0.000 0.468 191 M N 5.710 125.339 119.600 0.049 0.000 2.289 191 M HA 0.194 4.668 4.480 -0.009 0.000 0.354 191 M C -0.699 175.618 176.300 0.029 0.000 1.210 191 M CA -0.450 54.863 55.300 0.021 0.000 1.174 191 M CB 0.490 33.089 32.600 -0.002 0.000 1.297 191 M HN 0.368 nan 8.290 nan 0.000 0.423 192 D N 5.072 125.488 120.400 0.026 0.000 2.441 192 D HA 0.486 5.121 4.640 -0.009 0.000 0.221 192 D C -1.383 174.919 176.300 0.003 0.000 1.156 192 D CA 0.079 54.093 54.000 0.023 0.000 0.896 192 D CB 0.316 41.135 40.800 0.032 0.000 1.028 192 D HN 0.480 nan 8.370 nan 0.000 0.509 193 L N 3.759 124.971 121.223 -0.018 0.000 2.408 193 L HA 0.330 4.665 4.340 -0.009 0.000 0.268 193 L C 0.492 177.321 176.870 -0.067 0.000 0.986 193 L CA -1.270 53.532 54.840 -0.062 0.000 0.820 193 L CB 2.027 44.020 42.059 -0.110 0.000 1.303 193 L HN 0.437 nan 8.230 nan 0.000 0.411 194 H N 0.889 119.952 119.070 -0.011 0.000 2.948 194 H HA 0.149 4.699 4.556 -0.010 0.000 0.351 194 H C -2.535 172.782 175.328 -0.018 0.000 1.079 194 H CA -1.699 54.338 56.048 -0.019 0.000 1.407 194 H CB 0.129 29.883 29.762 -0.014 0.000 1.373 194 H HN 0.253 nan 8.280 nan 0.000 0.605 195 P HA 0.009 nan 4.420 nan 0.000 0.262 195 P C 0.972 178.372 177.300 0.166 0.000 1.182 195 P CA 1.813 64.970 63.100 0.095 0.000 0.761 195 P CB 0.360 32.095 31.700 0.059 0.000 0.795 196 G N 2.675 111.509 108.800 0.057 0.000 2.175 196 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.244 196 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.244 196 G C 0.892 175.787 174.900 -0.008 0.000 0.982 196 G CA 0.140 45.276 45.100 0.061 0.000 0.641 196 G HN 0.732 nan 8.290 nan 0.000 0.527 197 A N 0.409 123.124 122.820 -0.176 0.000 2.258 197 A HA 0.537 4.852 4.320 -0.009 0.000 0.206 197 A C 2.455 179.966 177.584 -0.122 0.000 1.222 197 A CA 1.701 53.575 52.037 -0.272 0.000 0.822 197 A CB -0.851 17.828 19.000 -0.535 0.000 0.804 197 A HN 2.462 nan 8.150 nan 0.000 0.483 198 G N 0.054 108.816 108.800 -0.064 0.000 2.160 198 G HA2 -0.356 3.598 3.960 -0.009 0.000 0.251 198 G HA3 -0.356 3.598 3.960 -0.009 0.000 0.251 198 G C 1.127 176.002 174.900 -0.040 0.000 1.008 198 G CA 0.811 45.889 45.100 -0.037 0.000 0.724 198 G HN 0.574 nan 8.290 nan 0.000 0.514 199 K N 0.525 120.893 120.400 -0.052 0.000 2.020 199 K HA -0.202 4.112 4.320 -0.009 0.000 0.212 199 K C 2.580 179.163 176.600 -0.029 0.000 1.050 199 K CA 2.753 59.013 56.287 -0.044 0.000 0.929 199 K CB -0.686 31.786 32.500 -0.047 0.000 0.714 199 K HN 0.711 nan 8.250 nan 0.000 0.443 200 T N -1.518 113.022 114.554 -0.024 0.000 2.976 200 T HA 0.056 4.401 4.350 -0.009 0.000 0.257 200 T C 2.026 176.720 174.700 -0.011 0.000 1.051 200 T CA 0.419 62.508 62.100 -0.017 0.000 1.141 200 T CB 0.033 68.890 68.868 -0.018 0.000 0.881 200 T HN 0.077 nan 8.240 nan 0.000 0.461 201 K N 0.917 121.310 120.400 -0.011 0.000 2.155 201 K HA 0.103 4.417 4.320 -0.009 0.000 0.203 201 K C 2.388 178.981 176.600 -0.012 0.000 1.052 201 K CA 0.728 57.011 56.287 -0.006 0.000 0.948 201 K CB 0.058 32.556 32.500 -0.003 0.000 0.728 201 K HN 0.361 nan 8.250 nan 0.000 0.448 202 R N -0.745 119.744 120.500 -0.018 0.000 2.144 202 R HA 0.254 4.589 4.340 -0.009 0.000 0.195 202 R C 2.426 178.711 176.300 -0.026 0.000 1.077 202 R CA 0.169 56.255 56.100 -0.023 0.000 1.120 202 R CB -0.004 30.284 30.300 -0.020 0.000 1.060 202 R HN 0.041 nan 8.270 nan 0.000 0.520 203 I N 1.268 121.824 120.570 -0.024 0.000 2.252 203 I HA -0.235 3.929 4.170 -0.009 0.000 0.245 203 I C 2.302 178.408 176.117 -0.018 0.000 1.102 203 I CA 0.795 62.082 61.300 -0.022 0.000 1.385 203 I CB -0.209 37.774 38.000 -0.029 0.000 1.064 203 I HN 0.108 nan 8.210 nan 0.000 0.414 204 L N 2.208 123.420 121.223 -0.017 0.000 1.989 204 L HA -0.097 4.237 4.340 -0.009 0.000 0.211 204 L C -0.488 176.379 176.870 -0.005 0.000 1.071 204 L CA 2.466 57.298 54.840 -0.013 0.000 0.749 204 L CB -1.913 40.139 42.059 -0.012 0.000 0.890 204 L HN 0.050 nan 8.230 nan 0.000 0.431 205 P HA -0.116 nan 4.420 nan 0.000 0.217 205 P C 1.761 179.053 177.300 -0.013 0.000 1.148 205 P CA 1.774 64.867 63.100 -0.012 0.000 0.828 205 P CB -0.075 31.610 31.700 -0.026 0.000 0.783 206 S N -0.326 115.366 115.700 -0.013 0.000 2.348 206 S HA -0.130 4.335 4.470 -0.009 0.000 0.221 206 S C 1.904 176.547 174.600 0.071 0.000 1.033 206 S CA 1.182 59.384 58.200 0.004 0.000 1.010 206 S CB -1.099 62.104 63.200 0.005 0.000 0.891 206 S HN 0.050 nan 8.310 nan 0.000 0.442 207 I N 1.796 122.416 120.570 0.084 0.000 2.127 207 I HA -0.124 4.040 4.170 -0.009 0.000 0.241 207 I C 2.366 178.590 176.117 0.178 0.000 1.075 207 I CA 1.185 62.585 61.300 0.167 0.000 1.334 207 I CB -1.758 36.270 38.000 0.046 0.000 1.040 207 I HN 0.161 nan 8.210 nan 0.000 0.405 208 V N 1.211 121.170 119.914 0.076 0.000 2.295 208 V HA -0.253 3.861 4.120 -0.009 0.000 0.246 208 V C 2.765 178.876 176.094 0.028 0.000 1.049 208 V CA 1.739 64.065 62.300 0.043 0.000 1.024 208 V CB -0.798 31.029 31.823 0.007 0.000 0.648 208 V HN 0.364 nan 8.190 nan 0.000 0.447 209 R N -0.054 120.456 120.500 0.016 0.000 2.091 209 R HA -0.235 4.100 4.340 -0.009 0.000 0.238 209 R C 2.367 178.654 176.300 -0.021 0.000 1.136 209 R CA 1.917 58.013 56.100 -0.006 0.000 0.959 209 R CB -0.302 29.986 30.300 -0.021 0.000 0.856 209 R HN 0.490 nan 8.270 nan 0.000 0.437 210 E N 0.533 120.729 120.200 -0.006 0.000 2.216 210 E HA -0.032 4.312 4.350 -0.009 0.000 0.192 210 E C 1.697 178.140 176.600 -0.262 0.000 0.988 210 E CA 1.047 57.370 56.400 -0.127 0.000 0.834 210 E CB 0.005 29.659 29.700 -0.077 0.000 0.772 210 E HN 0.327 nan 8.360 nan 0.000 0.479 211 A N 0.516 123.306 122.820 -0.051 0.000 1.877 211 A HA -0.146 4.168 4.320 -0.009 0.000 0.216 211 A C 2.213 179.762 177.584 -0.058 0.000 1.186 211 A CA 1.413 53.442 52.037 -0.014 0.000 0.620 211 A CB -0.754 18.308 19.000 0.105 0.000 0.822 211 A HN 0.339 nan 8.150 nan 0.000 0.443 212 L N -0.801 120.398 121.223 -0.040 0.000 1.994 212 L HA -0.219 4.115 4.340 -0.009 0.000 0.208 212 L C 2.616 179.454 176.870 -0.054 0.000 1.071 212 L CA 1.949 56.768 54.840 -0.035 0.000 0.745 212 L CB -0.411 41.635 42.059 -0.022 0.000 0.892 212 L HN 0.326 nan 8.230 nan 0.000 0.431 213 K N -0.318 120.037 120.400 -0.075 0.000 2.097 213 K HA -0.152 4.163 4.320 -0.009 0.000 0.206 213 K C 2.143 178.683 176.600 -0.101 0.000 1.049 213 K CA 1.204 57.444 56.287 -0.079 0.000 0.933 213 K CB -0.122 32.329 32.500 -0.082 0.000 0.717 213 K HN 0.212 nan 8.250 nan 0.000 0.442 214 R N 0.394 120.801 120.500 -0.155 0.000 2.276 214 R HA 0.111 4.446 4.340 -0.009 0.000 0.203 214 R C -0.176 176.072 176.300 -0.087 0.000 1.017 214 R CA 0.193 56.197 56.100 -0.159 0.000 1.010 214 R CB 0.123 30.250 30.300 -0.287 0.000 0.900 214 R HN 0.106 nan 8.270 nan 0.000 0.469 215 R N 0.239 120.701 120.500 -0.063 0.000 3.332 215 R HA -0.160 4.174 4.340 -0.009 0.000 0.263 215 R C -1.013 175.281 176.300 -0.010 0.000 1.053 215 R CA 0.578 56.660 56.100 -0.029 0.000 0.705 215 R CB -2.492 27.793 30.300 -0.025 0.000 1.166 215 R HN 0.238 nan 8.270 nan 0.000 0.427 216 L N 0.757 121.980 121.223 0.001 0.000 2.307 216 L HA 0.398 4.733 4.340 -0.009 0.000 0.282 216 L C 1.021 177.929 176.870 0.063 0.000 1.051 216 L CA -0.936 53.927 54.840 0.038 0.000 0.804 216 L CB 1.184 43.283 42.059 0.067 0.000 1.197 216 L HN -0.061 nan 8.230 nan 0.000 0.431 217 R N 1.703 122.253 120.500 0.082 0.000 2.351 217 R HA 0.215 4.549 4.340 -0.009 0.000 0.318 217 R C -0.903 175.561 176.300 0.274 0.000 1.055 217 R CA 0.293 56.473 56.100 0.132 0.000 0.968 217 R CB 0.170 30.502 30.300 0.054 0.000 0.974 217 R HN 0.546 nan 8.270 nan 0.000 0.439 218 T N 5.361 120.066 114.554 0.252 0.000 2.841 218 T HA 0.449 4.793 4.350 -0.009 0.000 0.283 218 T C -1.320 173.296 174.700 -0.141 0.000 1.000 218 T CA -0.625 61.527 62.100 0.086 0.000 0.977 218 T CB 1.312 70.196 68.868 0.027 0.000 0.979 218 T HN 0.369 nan 8.240 nan 0.000 0.446 219 L N 4.298 125.222 121.223 -0.498 0.000 2.349 219 L HA 0.677 5.011 4.340 -0.009 0.000 0.278 219 L C -1.358 175.236 176.870 -0.460 0.000 0.996 219 L CA -0.579 53.777 54.840 -0.807 0.000 0.825 219 L CB 0.795 41.906 42.059 -1.580 0.000 1.243 219 L HN 0.640 nan 8.230 nan 0.000 0.412 220 I N 6.133 126.499 120.570 -0.340 0.000 2.354 220 I HA 0.391 4.555 4.170 -0.009 0.000 0.292 220 I C -0.787 175.212 176.117 -0.196 0.000 0.989 220 I CA -0.500 60.668 61.300 -0.219 0.000 1.188 220 I CB 1.453 39.364 38.000 -0.148 0.000 1.342 220 I HN 0.454 nan 8.210 nan 0.000 0.457 221 L N 6.303 127.441 121.223 -0.141 0.000 2.333 221 L HA 0.753 5.087 4.340 -0.009 0.000 0.280 221 L C -0.159 176.784 176.870 0.121 0.000 1.004 221 L CA -0.537 54.285 54.840 -0.029 0.000 0.820 221 L CB 1.793 43.774 42.059 -0.130 0.000 1.247 221 L HN 0.652 nan 8.230 nan 0.000 0.416 222 A N 4.908 127.759 122.820 0.051 0.000 2.342 222 A HA 0.749 5.064 4.320 -0.009 0.000 0.323 222 A C -2.061 175.196 177.584 -0.545 0.000 1.125 222 A CA -1.476 50.455 52.037 -0.175 0.000 0.785 222 A CB 1.335 20.243 19.000 -0.155 0.000 1.221 222 A HN 0.524 nan 8.150 nan 0.000 0.463 223 P HA -0.023 nan 4.420 nan 0.000 0.217 223 P C 0.634 177.488 177.300 -0.743 0.000 1.151 223 P CA 1.693 64.013 63.100 -1.299 0.000 0.828 223 P CB 0.067 30.764 31.700 -1.672 0.000 0.788 224 T N -4.820 109.387 114.554 -0.577 0.000 2.865 224 T HA 0.446 4.790 4.350 -0.009 0.000 0.294 224 T C 0.979 175.425 174.700 -0.423 0.000 1.119 224 T CA -0.904 60.932 62.100 -0.441 0.000 1.007 224 T CB 2.011 70.633 68.868 -0.409 0.000 1.225 224 T HN -0.211 nan 8.240 nan 0.000 0.515 225 R N -0.024 120.149 120.500 -0.545 0.000 2.152 225 R HA 0.006 4.341 4.340 -0.009 0.000 0.232 225 R C 2.196 178.118 176.300 -0.629 0.000 1.117 225 R CA 0.976 56.655 56.100 -0.702 0.000 0.981 225 R CB -0.751 28.790 30.300 -1.266 0.000 0.870 225 R HN 0.503 nan 8.270 nan 0.000 0.451 226 V N 0.429 119.985 119.914 -0.596 0.000 2.255 226 V HA -0.254 3.861 4.120 -0.009 0.000 0.247 226 V C 2.304 178.239 176.094 -0.264 0.000 1.051 226 V CA 1.834 63.877 62.300 -0.428 0.000 1.018 226 V CB -0.331 31.290 31.823 -0.337 0.000 0.641 226 V HN 0.124 nan 8.190 nan 0.000 0.445 227 V N 0.267 120.031 119.914 -0.249 0.000 2.295 227 V HA -0.264 3.851 4.120 -0.009 0.000 0.246 227 V C 2.726 178.745 176.094 -0.125 0.000 1.049 227 V CA 1.961 64.153 62.300 -0.179 0.000 1.024 227 V CB -1.318 30.368 31.823 -0.228 0.000 0.648 227 V HN 0.565 nan 8.190 nan 0.000 0.447 228 A N 0.179 122.909 122.820 -0.151 0.000 1.917 228 A HA -0.226 4.089 4.320 -0.009 0.000 0.219 228 A C 2.404 179.979 177.584 -0.015 0.000 1.182 228 A CA 2.529 54.524 52.037 -0.069 0.000 0.633 228 A CB -0.820 18.124 19.000 -0.093 0.000 0.819 228 A HN 0.616 nan 8.150 nan 0.000 0.448 229 A N -0.820 121.993 122.820 -0.013 0.000 1.929 229 A HA -0.077 4.238 4.320 -0.009 0.000 0.216 229 A C 1.911 179.540 177.584 0.076 0.000 1.176 229 A CA 1.435 53.514 52.037 0.069 0.000 0.628 229 A CB -0.345 18.781 19.000 0.210 0.000 0.816 229 A HN 0.482 nan 8.150 nan 0.000 0.444 230 E N -0.253 119.980 120.200 0.055 0.000 2.150 230 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 230 E C 1.991 178.608 176.600 0.030 0.000 0.985 230 E CA 1.002 57.430 56.400 0.047 0.000 0.814 230 E CB -0.380 29.331 29.700 0.018 0.000 0.752 230 E HN 0.707 nan 8.360 nan 0.000 0.466 231 M N 0.511 120.126 119.600 0.026 0.000 2.086 231 M HA -0.143 4.332 4.480 -0.009 0.000 0.261 231 M C 2.337 178.687 176.300 0.084 0.000 1.067 231 M CA 1.213 56.543 55.300 0.050 0.000 1.116 231 M CB -0.203 32.434 32.600 0.062 0.000 1.348 231 M HN -0.034 nan 8.290 nan 0.000 0.407 232 E N 0.989 121.228 120.200 0.066 0.000 2.085 232 E HA -0.224 4.120 4.350 -0.009 0.000 0.194 232 E C 1.612 178.223 176.600 0.018 0.000 0.994 232 E CA 1.529 57.934 56.400 0.008 0.000 0.801 232 E CB -0.062 29.520 29.700 -0.196 0.000 0.743 232 E HN 0.565 nan 8.360 nan 0.000 0.453 233 E N -0.177 120.035 120.200 0.020 0.000 2.077 233 E HA -0.156 4.188 4.350 -0.009 0.000 0.193 233 E C 1.922 178.538 176.600 0.026 0.000 0.989 233 E CA 1.027 57.439 56.400 0.020 0.000 0.800 233 E CB -0.104 29.611 29.700 0.024 0.000 0.746 233 E HN 0.281 nan 8.360 nan 0.000 0.452 234 A N 0.391 123.230 122.820 0.031 0.000 2.119 234 A HA -0.002 4.313 4.320 -0.009 0.000 0.216 234 A C 1.856 179.460 177.584 0.034 0.000 1.152 234 A CA 0.659 52.711 52.037 0.025 0.000 0.708 234 A CB 0.005 19.015 19.000 0.018 0.000 0.805 234 A HN 0.119 nan 8.150 nan 0.000 0.460 235 L N -1.297 119.965 121.223 0.064 0.000 2.766 235 L HA 0.228 4.562 4.340 -0.009 0.000 0.242 235 L C 0.992 177.923 176.870 0.103 0.000 1.136 235 L CA -0.394 54.498 54.840 0.086 0.000 0.933 235 L CB 0.113 42.250 42.059 0.130 0.000 1.241 235 L HN 0.236 nan 8.230 nan 0.000 0.522 236 R N 0.856 121.403 120.500 0.078 0.000 2.537 236 R HA 0.177 4.511 4.340 -0.009 0.000 0.281 236 R C 1.176 177.512 176.300 0.060 0.000 0.988 236 R CA 1.334 57.475 56.100 0.069 0.000 1.077 236 R CB 0.196 30.517 30.300 0.035 0.000 0.932 236 R HN 0.304 nan 8.270 nan 0.000 0.409 237 G N 3.192 112.035 108.800 0.072 0.000 2.194 237 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.236 237 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.236 237 G C -0.012 174.921 174.900 0.054 0.000 0.987 237 G CA -0.106 45.027 45.100 0.055 0.000 0.635 237 G HN 0.488 nan 8.290 nan 0.000 0.520 238 L N 2.198 123.460 121.223 0.065 0.000 2.350 238 L HA 0.428 4.763 4.340 -0.009 0.000 0.275 238 L C -1.417 175.483 176.870 0.049 0.000 1.099 238 L CA -1.999 52.868 54.840 0.045 0.000 0.808 238 L CB 1.084 43.161 42.059 0.031 0.000 1.149 238 L HN -0.065 nan 8.230 nan 0.000 0.442 239 P HA 0.173 nan 4.420 nan 0.000 0.249 239 P C -0.700 176.590 177.300 -0.017 0.000 1.737 239 P CA 0.417 63.531 63.100 0.024 0.000 1.128 239 P CB -0.328 31.383 31.700 0.018 0.000 1.942 240 I N 2.177 122.717 120.570 -0.049 0.000 2.433 240 I HA 0.361 4.525 4.170 -0.009 0.000 0.292 240 I C 0.690 176.629 176.117 -0.296 0.000 1.001 240 I CA -1.286 59.871 61.300 -0.239 0.000 1.119 240 I CB 2.237 39.972 38.000 -0.441 0.000 1.289 240 I HN -0.040 nan 8.210 nan 0.000 0.438 241 R N 5.713 126.044 120.500 -0.281 0.000 2.210 241 R HA 0.279 4.614 4.340 -0.009 0.000 0.338 241 R C -1.700 174.406 176.300 -0.322 0.000 1.062 241 R CA -0.143 55.826 56.100 -0.218 0.000 0.902 241 R CB -0.048 30.161 30.300 -0.152 0.000 1.050 241 R HN 0.316 nan 8.270 nan 0.000 0.461 242 Y N 2.982 123.247 120.300 -0.058 0.000 2.350 242 Y HA 0.217 4.762 4.550 -0.008 0.000 0.340 242 Y C 0.428 176.288 175.900 -0.068 0.000 1.006 242 Y CA -0.156 57.916 58.100 -0.047 0.000 1.166 242 Y CB 1.615 40.067 38.460 -0.014 0.000 1.168 242 Y HN 0.429 nan 8.280 nan 0.000 0.502 243 Q N 2.821 122.657 119.800 0.060 0.000 2.769 243 Q HA 0.237 4.572 4.340 -0.009 0.000 0.375 243 Q C -0.539 175.483 176.000 0.037 0.000 0.996 243 Q CA -0.314 55.503 55.803 0.023 0.000 1.042 243 Q CB 1.172 29.907 28.738 -0.006 0.000 1.329 243 Q HN 0.657 nan 8.270 nan 0.000 0.427 244 T N -1.018 113.571 114.554 0.058 0.000 3.105 244 T HA 0.267 4.611 4.350 -0.009 0.000 0.321 244 T C -2.243 172.476 174.700 0.032 0.000 1.135 244 T CA -1.625 60.492 62.100 0.027 0.000 1.053 244 T CB 1.304 70.176 68.868 0.007 0.000 1.133 244 T HN -0.066 nan 8.240 nan 0.000 0.463 245 P HA -0.082 nan 4.420 nan 0.000 0.219 245 P C 1.354 178.702 177.300 0.079 0.000 1.144 245 P CA 1.330 64.457 63.100 0.044 0.000 0.806 245 P CB -0.025 31.696 31.700 0.035 0.000 0.771 246 A N -0.799 122.055 122.820 0.057 0.000 1.933 246 A HA -0.028 4.286 4.320 -0.009 0.000 0.218 246 A C 1.149 178.795 177.584 0.104 0.000 1.175 246 A CA 1.245 53.376 52.037 0.158 0.000 0.628 246 A CB -0.661 18.339 19.000 0.001 0.000 0.814 246 A HN 0.135 nan 8.150 nan 0.000 0.444 247 V N 0.654 120.572 119.914 0.007 0.000 2.444 247 V HA 0.377 4.491 4.120 -0.009 0.000 0.294 247 V C -1.016 175.045 176.094 -0.055 0.000 1.022 247 V CA -0.782 61.452 62.300 -0.111 0.000 0.850 247 V CB 1.468 33.048 31.823 -0.403 0.000 0.992 247 V HN 0.338 nan 8.190 nan 0.000 0.426 248 K N 2.731 123.109 120.400 -0.037 0.000 2.265 248 K HA 0.745 5.060 4.320 -0.009 0.000 0.267 248 K C -0.351 176.255 176.600 0.011 0.000 0.994 248 K CA -0.017 56.282 56.287 0.021 0.000 0.860 248 K CB 1.791 34.312 32.500 0.034 0.000 1.099 248 K HN 0.688 nan 8.250 nan 0.000 0.448 249 S N 1.973 117.727 115.700 0.091 0.000 2.546 249 S HA 0.317 4.781 4.470 -0.009 0.000 0.274 249 S C -1.399 173.316 174.600 0.190 0.000 1.121 249 S CA -0.971 57.300 58.200 0.119 0.000 0.887 249 S CB 0.815 64.112 63.200 0.161 0.000 1.094 249 S HN 0.550 nan 8.310 nan 0.000 0.474 250 D N 2.803 123.276 120.400 0.121 0.000 2.458 250 D HA 0.314 4.948 4.640 -0.009 0.000 0.243 250 D C -0.153 176.232 176.300 0.141 0.000 1.146 250 D CA 1.138 55.182 54.000 0.073 0.000 0.877 250 D CB 0.183 41.002 40.800 0.031 0.000 1.176 250 D HN 0.672 nan 8.370 nan 0.000 0.461 251 H N -2.634 116.472 119.070 0.060 0.000 2.877 251 H HA 0.536 5.086 4.556 -0.010 0.000 0.347 251 H C -0.985 174.365 175.328 0.037 0.000 1.042 251 H CA -1.088 54.992 56.048 0.054 0.000 1.276 251 H CB 0.765 30.565 29.762 0.063 0.000 1.681 251 H HN 0.078 nan 8.280 nan 0.000 0.521 252 T N 1.004 115.605 114.554 0.078 0.000 2.762 252 T HA 0.288 4.633 4.350 -0.009 0.000 0.303 252 T C 1.506 176.277 174.700 0.119 0.000 0.977 252 T CA -0.337 61.791 62.100 0.047 0.000 0.961 252 T CB 0.797 69.682 68.868 0.028 0.000 0.944 252 T HN 0.979 nan 8.240 nan 0.000 0.481 253 G N 2.761 111.657 108.800 0.159 0.000 2.724 253 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.213 253 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.213 253 G C 1.187 176.135 174.900 0.081 0.000 1.137 253 G CA 0.061 45.259 45.100 0.163 0.000 0.745 253 G HN 0.763 nan 8.290 nan 0.000 0.567 254 R N -0.201 120.336 120.500 0.062 0.000 2.426 254 R HA 0.191 4.526 4.340 -0.009 0.000 0.263 254 R C 0.065 176.383 176.300 0.030 0.000 0.961 254 R CA -0.338 55.784 56.100 0.036 0.000 1.086 254 R CB 0.303 30.618 30.300 0.026 0.000 1.186 254 R HN 0.309 nan 8.270 nan 0.000 0.537 255 E N 0.744 120.966 120.200 0.037 0.000 2.436 255 E HA -0.060 4.285 4.350 -0.009 0.000 0.262 255 E C 0.989 177.597 176.600 0.013 0.000 1.063 255 E CA 0.377 56.789 56.400 0.020 0.000 0.944 255 E CB 0.512 30.217 29.700 0.009 0.000 0.950 255 E HN 0.295 nan 8.360 nan 0.000 0.444 256 I N -1.937 118.640 120.570 0.011 0.000 4.154 256 I HA 0.270 4.434 4.170 -0.009 0.000 0.334 256 I C -0.491 175.652 176.117 0.043 0.000 1.371 256 I CA -0.352 60.963 61.300 0.024 0.000 1.110 256 I CB 0.736 38.747 38.000 0.018 0.000 1.085 256 I HN 0.008 nan 8.210 nan 0.000 0.398 257 V N 2.593 122.510 119.914 0.005 0.000 2.444 257 V HA 0.474 4.589 4.120 -0.009 0.000 0.294 257 V C -1.016 175.029 176.094 -0.083 0.000 1.022 257 V CA -0.406 61.876 62.300 -0.031 0.000 0.850 257 V CB 1.485 33.267 31.823 -0.069 0.000 0.992 257 V HN 0.133 nan 8.190 nan 0.000 0.426 258 D N 3.773 124.128 120.400 -0.075 0.000 2.198 258 D HA 0.678 5.312 4.640 -0.009 0.000 0.247 258 D C -0.741 175.425 176.300 -0.223 0.000 1.010 258 D CA -0.269 53.655 54.000 -0.127 0.000 0.880 258 D CB 3.000 43.801 40.800 0.001 0.000 1.209 258 D HN 0.403 nan 8.370 nan 0.000 0.451 259 L N 2.579 123.660 121.223 -0.237 0.000 2.406 259 L HA 0.540 4.874 4.340 -0.009 0.000 0.272 259 L C -0.875 175.943 176.870 -0.087 0.000 0.980 259 L CA -0.324 54.401 54.840 -0.191 0.000 0.831 259 L CB 1.071 42.982 42.059 -0.246 0.000 1.253 259 L HN 0.469 nan 8.230 nan 0.000 0.406 260 M N 2.904 122.459 119.600 -0.074 0.000 2.924 260 M HA 0.535 5.010 4.480 -0.009 0.000 0.271 260 M C -1.598 174.698 176.300 -0.008 0.000 1.280 260 M CA -0.726 54.561 55.300 -0.022 0.000 0.813 260 M CB 1.839 34.438 32.600 -0.003 0.000 1.658 260 M HN 0.442 nan 8.290 nan 0.000 0.467 261 C N 1.145 120.449 119.300 0.007 0.000 2.459 261 C HA 0.359 4.813 4.460 -0.009 0.000 0.374 261 C C 1.792 176.867 174.990 0.141 0.000 1.241 261 C CA -0.080 58.944 59.018 0.010 0.000 2.352 261 C CB -0.061 27.640 27.740 -0.066 0.000 2.490 261 C HN 0.949 nan 8.230 nan 0.000 0.583 262 H N 1.200 120.267 119.070 -0.005 0.000 2.321 262 H HA -0.237 4.314 4.556 -0.009 0.000 0.295 262 H C 2.079 177.450 175.328 0.072 0.000 1.102 262 H CA 1.587 57.668 56.048 0.055 0.000 1.266 262 H CB 0.080 29.892 29.762 0.083 0.000 1.363 262 H HN 0.809 nan 8.280 nan 0.000 0.492 263 A N 0.404 123.329 122.820 0.176 0.000 2.066 263 A HA -0.106 4.209 4.320 -0.009 0.000 0.218 263 A C 2.392 179.997 177.584 0.035 0.000 1.157 263 A CA 1.465 53.543 52.037 0.067 0.000 0.670 263 A CB -0.484 18.535 19.000 0.032 0.000 0.804 263 A HN 0.329 nan 8.150 nan 0.000 0.453 264 T N -0.582 114.009 114.554 0.063 0.000 2.737 264 T HA -0.113 4.231 4.350 -0.009 0.000 0.265 264 T C 1.624 176.374 174.700 0.083 0.000 1.038 264 T CA 1.541 63.672 62.100 0.051 0.000 1.144 264 T CB -0.391 68.508 68.868 0.052 0.000 0.866 264 T HN 0.480 nan 8.240 nan 0.000 0.434 265 F N 2.251 122.176 119.950 -0.041 0.000 2.134 265 F HA -0.138 4.384 4.527 -0.009 0.000 0.299 265 F C 2.407 178.148 175.800 -0.099 0.000 1.097 265 F CA 1.294 59.254 58.000 -0.068 0.000 1.264 265 F CB -1.093 37.858 39.000 -0.083 0.000 1.001 265 F HN 0.068 nan 8.300 nan 0.000 0.479 266 T N -0.372 114.040 114.554 -0.236 0.000 2.708 266 T HA -0.183 4.162 4.350 -0.009 0.000 0.266 266 T C 1.890 176.437 174.700 -0.255 0.000 1.037 266 T CA 2.239 64.145 62.100 -0.323 0.000 1.146 266 T CB -0.724 68.049 68.868 -0.159 0.000 0.865 266 T HN 0.305 nan 8.240 nan 0.000 0.435 267 T N 1.982 116.441 114.554 -0.157 0.000 2.720 267 T HA -0.097 4.247 4.350 -0.009 0.000 0.268 267 T C 2.124 176.744 174.700 -0.133 0.000 1.037 267 T CA 1.070 63.090 62.100 -0.134 0.000 1.144 267 T CB -0.195 68.617 68.868 -0.094 0.000 0.864 267 T HN 0.367 nan 8.240 nan 0.000 0.444 268 R N 0.460 120.883 120.500 -0.128 0.000 2.081 268 R HA 0.075 4.410 4.340 -0.009 0.000 0.235 268 R C 2.484 178.686 176.300 -0.164 0.000 1.131 268 R CA 0.956 56.996 56.100 -0.101 0.000 0.960 268 R CB -0.553 29.736 30.300 -0.018 0.000 0.856 268 R HN 0.361 nan 8.270 nan 0.000 0.436 269 L N 0.558 121.588 121.223 -0.321 0.000 2.127 269 L HA -0.195 4.140 4.340 -0.009 0.000 0.211 269 L C 2.104 178.876 176.870 -0.165 0.000 1.089 269 L CA 1.179 55.807 54.840 -0.354 0.000 0.757 269 L CB -0.307 41.367 42.059 -0.641 0.000 0.899 269 L HN 0.214 nan 8.230 nan 0.000 0.434 270 L N -1.224 119.918 121.223 -0.136 0.000 2.395 270 L HA -0.004 4.330 4.340 -0.009 0.000 0.218 270 L C 1.394 178.233 176.870 -0.052 0.000 1.130 270 L CA 0.109 54.913 54.840 -0.059 0.000 0.826 270 L CB -0.233 41.779 42.059 -0.079 0.000 0.941 270 L HN 0.294 nan 8.230 nan 0.000 0.451 274 R N 1.802 122.299 120.500 -0.006 0.000 2.387 274 R HA 0.986 5.320 4.340 -0.009 0.000 0.314 274 R C 0.312 176.617 176.300 0.009 0.000 0.958 274 R CA -0.174 55.928 56.100 0.003 0.000 0.846 274 R CB 0.321 30.623 30.300 0.003 0.000 1.147 274 R HN 1.969 nan 8.270 nan 0.000 0.447 275 V N 0.125 120.056 119.914 0.027 0.000 2.716 275 V HA 0.781 4.895 4.120 -0.009 0.000 0.304 275 V C -2.262 173.812 176.094 -0.033 0.000 1.053 275 V CA -2.500 59.829 62.300 0.049 0.000 0.984 275 V CB 1.237 33.156 31.823 0.160 0.000 1.021 275 V HN 0.776 nan 8.190 nan 0.000 0.467 276 P HA 0.113 nan 4.420 nan 0.000 0.265 276 P C -0.227 176.793 177.300 -0.467 0.000 1.193 276 P CA 0.022 62.869 63.100 -0.422 0.000 0.765 276 P CB 0.136 31.384 31.700 -0.753 0.000 0.823 277 N N 2.748 121.298 118.700 -0.250 0.000 2.671 277 N HA 0.006 4.741 4.740 -0.009 0.000 0.274 277 N C -0.702 174.751 175.510 -0.096 0.000 1.188 277 N CA 0.023 53.017 53.050 -0.095 0.000 1.065 277 N CB -0.358 38.111 38.487 -0.031 0.000 1.415 277 N HN 0.361 nan 8.380 nan 0.000 0.511 278 Y N 1.542 121.890 120.300 0.081 0.000 2.465 278 Y HA -0.026 4.518 4.550 -0.009 0.000 0.331 278 Y C 1.658 177.581 175.900 0.039 0.000 1.102 278 Y CA -0.476 57.650 58.100 0.043 0.000 1.358 278 Y CB 0.467 38.938 38.460 0.018 0.000 1.213 278 Y HN 0.476 nan 8.280 nan 0.000 0.525 279 N N 1.625 120.430 118.700 0.175 0.000 2.422 279 N HA 0.061 4.795 4.740 -0.009 0.000 0.181 279 N C -0.666 174.907 175.510 0.105 0.000 1.080 279 N CA 0.201 53.319 53.050 0.114 0.000 0.893 279 N CB 0.496 39.029 38.487 0.077 0.000 0.973 279 N HN 0.447 nan 8.380 nan 0.000 0.456 280 L N 0.335 121.629 121.223 0.118 0.000 2.409 280 L HA 0.595 4.929 4.340 -0.009 0.000 0.272 280 L C -1.738 175.121 176.870 -0.018 0.000 0.980 280 L CA -0.815 54.062 54.840 0.061 0.000 0.826 280 L CB 1.671 43.795 42.059 0.108 0.000 1.268 280 L HN 0.003 nan 8.230 nan 0.000 0.407 281 I N 5.494 126.024 120.570 -0.068 0.000 2.466 281 I HA 0.490 4.655 4.170 -0.009 0.000 0.289 281 I C -0.941 175.113 176.117 -0.105 0.000 1.026 281 I CA -0.863 60.348 61.300 -0.149 0.000 1.078 281 I CB 2.115 40.038 38.000 -0.128 0.000 1.249 281 I HN 0.225 nan 8.210 nan 0.000 0.429 282 V N 6.890 126.726 119.914 -0.130 0.000 2.334 282 V HA 0.376 4.491 4.120 -0.009 0.000 0.281 282 V C -0.071 175.982 176.094 -0.069 0.000 1.016 282 V CA -0.465 61.793 62.300 -0.070 0.000 0.832 282 V CB 1.470 33.248 31.823 -0.075 0.000 0.999 282 V HN 0.727 nan 8.190 nan 0.000 0.439 283 M N 4.414 124.017 119.600 0.005 0.000 2.055 283 M HA 0.475 4.949 4.480 -0.009 0.000 0.347 283 M C -0.623 175.648 176.300 -0.047 0.000 1.123 283 M CA -0.446 54.789 55.300 -0.107 0.000 1.035 283 M CB 0.826 33.214 32.600 -0.354 0.000 1.484 283 M HN 0.683 nan 8.290 nan 0.000 0.428 284 D N 3.841 124.249 120.400 0.014 0.000 2.304 284 D HA 0.108 4.742 4.640 -0.009 0.000 0.247 284 D C -0.324 176.001 176.300 0.040 0.000 1.089 284 D CA 0.851 54.862 54.000 0.018 0.000 0.910 284 D CB 0.819 41.612 40.800 -0.011 0.000 1.199 284 D HN 0.673 nan 8.370 nan 0.000 0.426 285 E N 1.362 121.569 120.200 0.012 0.000 2.271 285 E HA -0.201 4.143 4.350 -0.009 0.000 0.223 285 E C -0.110 176.481 176.600 -0.016 0.000 1.223 285 E CA 0.772 57.170 56.400 -0.003 0.000 0.704 285 E CB -1.962 27.608 29.700 -0.216 0.000 1.194 285 E HN 0.492 nan 8.360 nan 0.000 0.375 286 A N 0.982 123.803 122.820 0.001 0.000 2.265 286 A HA -0.080 4.235 4.320 -0.009 0.000 0.213 286 A C 1.490 179.049 177.584 -0.041 0.000 1.255 286 A CA 0.947 52.866 52.037 -0.197 0.000 0.862 286 A CB -0.577 18.152 19.000 -0.451 0.000 0.852 286 A HN 0.562 nan 8.150 nan 0.000 0.484 287 H N -3.533 115.556 119.070 0.033 0.000 2.648 287 H HA 0.152 4.702 4.556 -0.010 0.000 0.265 287 H C 0.425 175.817 175.328 0.107 0.000 0.961 287 H CA -0.747 55.347 56.048 0.077 0.000 1.185 287 H CB -0.713 29.092 29.762 0.071 0.000 1.449 287 H HN 0.389 nan 8.280 nan 0.000 0.523 288 F N 4.622 124.217 119.950 -0.592 0.000 2.500 288 F HA -0.147 4.375 4.527 -0.009 0.000 0.409 288 F C 1.361 176.971 175.800 -0.316 0.000 0.982 288 F CA 0.750 58.482 58.000 -0.447 0.000 1.163 288 F CB 0.904 39.719 39.000 -0.307 0.000 0.942 288 F HN 0.236 nan 8.300 nan 0.000 0.535 289 T N 0.404 114.615 114.554 -0.571 0.000 3.129 289 T HA -0.047 4.297 4.350 -0.009 0.000 0.251 289 T C 0.395 174.409 174.700 -1.142 0.000 1.117 289 T CA -0.173 61.371 62.100 -0.925 0.000 1.034 289 T CB -0.364 67.889 68.868 -1.025 0.000 0.968 289 T HN 0.565 nan 8.240 nan 0.000 0.526 290 D N 3.366 123.053 120.400 -1.189 0.000 2.531 290 D HA 0.050 4.685 4.640 -0.009 0.000 0.239 290 D C -1.024 174.940 176.300 -0.560 0.000 1.144 290 D CA -2.054 51.401 54.000 -0.910 0.000 0.869 290 D CB 1.314 41.399 40.800 -1.190 0.000 1.160 290 D HN 0.048 nan 8.370 nan 0.000 0.484 291 P HA -0.195 nan 4.420 nan 0.000 0.216 291 P C 1.432 178.638 177.300 -0.157 0.000 1.154 291 P CA 1.006 63.969 63.100 -0.228 0.000 0.865 291 P CB -0.020 31.602 31.700 -0.131 0.000 0.789 292 C N -0.697 118.517 119.300 -0.144 0.000 2.429 292 C HA -0.062 4.393 4.460 -0.009 0.000 0.277 292 C C 3.215 178.173 174.990 -0.053 0.000 1.262 292 C CA 1.521 60.489 59.018 -0.083 0.000 1.733 292 C CB -1.879 25.826 27.740 -0.059 0.000 2.010 292 C HN 0.316 nan 8.230 nan 0.000 0.483 293 S N 0.522 116.189 115.700 -0.055 0.000 2.359 293 S HA -0.145 4.319 4.470 -0.009 0.000 0.224 293 S C 1.872 176.425 174.600 -0.078 0.000 1.035 293 S CA 1.970 60.175 58.200 0.009 0.000 1.018 293 S CB -0.224 63.078 63.200 0.169 0.000 0.876 293 S HN 0.414 nan 8.310 nan 0.000 0.448 294 V N 2.207 122.056 119.914 -0.107 0.000 2.332 294 V HA -0.164 3.951 4.120 -0.009 0.000 0.248 294 V C 2.811 178.927 176.094 0.037 0.000 1.055 294 V CA 1.804 64.092 62.300 -0.020 0.000 1.038 294 V CB -1.448 30.366 31.823 -0.015 0.000 0.651 294 V HN 0.599 nan 8.190 nan 0.000 0.450 295 A N 0.160 122.986 122.820 0.010 0.000 1.902 295 A HA -0.121 4.193 4.320 -0.009 0.000 0.217 295 A C 2.462 180.079 177.584 0.056 0.000 1.181 295 A CA 2.164 54.224 52.037 0.037 0.000 0.623 295 A CB -0.861 18.139 19.000 0.001 0.000 0.818 295 A HN 0.586 nan 8.150 nan 0.000 0.443 296 A N -0.093 122.737 122.820 0.018 0.000 1.883 296 A HA -0.212 4.102 4.320 -0.009 0.000 0.217 296 A C 2.240 179.912 177.584 0.146 0.000 1.186 296 A CA 1.649 53.731 52.037 0.076 0.000 0.624 296 A CB -0.525 18.516 19.000 0.069 0.000 0.822 296 A HN 0.563 nan 8.150 nan 0.000 0.444 297 R N -0.962 119.555 120.500 0.029 0.000 2.120 297 R HA -0.111 4.223 4.340 -0.009 0.000 0.234 297 R C 2.372 178.802 176.300 0.217 0.000 1.123 297 R CA 1.046 57.171 56.100 0.041 0.000 0.975 297 R CB -0.626 29.590 30.300 -0.140 0.000 0.866 297 R HN 0.554 nan 8.270 nan 0.000 0.446 298 G N 0.322 109.250 108.800 0.215 0.000 2.421 298 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.216 298 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.216 298 G C 1.248 176.265 174.900 0.194 0.000 1.171 298 G CA 0.666 45.895 45.100 0.214 0.000 0.775 298 G HN 0.341 nan 8.290 nan 0.000 0.543 299 Y N 1.239 121.595 120.300 0.093 0.000 2.097 299 Y HA -0.141 4.403 4.550 -0.009 0.000 0.282 299 Y C 2.660 178.639 175.900 0.132 0.000 1.152 299 Y CA 1.754 59.908 58.100 0.091 0.000 1.136 299 Y CB -0.241 38.255 38.460 0.059 0.000 0.975 299 Y HN 0.182 nan 8.280 nan 0.000 0.498 300 I N -0.004 120.768 120.570 0.335 0.000 2.127 300 I HA -0.381 3.783 4.170 -0.009 0.000 0.241 300 I C 2.690 178.835 176.117 0.045 0.000 1.075 300 I CA 1.865 63.298 61.300 0.222 0.000 1.334 300 I CB -0.755 37.438 38.000 0.322 0.000 1.040 300 I HN 0.364 nan 8.210 nan 0.000 0.405 301 S N -0.392 115.359 115.700 0.085 0.000 2.400 301 S HA -0.199 4.265 4.470 -0.009 0.000 0.232 301 S C 1.954 176.557 174.600 0.005 0.000 1.025 301 S CA 1.868 60.091 58.200 0.037 0.000 0.993 301 S CB -1.071 62.264 63.200 0.226 0.000 0.808 301 S HN 0.410 nan 8.310 nan 0.000 0.478 302 T N 2.198 116.740 114.554 -0.019 0.000 2.821 302 T HA 0.043 4.387 4.350 -0.009 0.000 0.267 302 T C 2.024 176.647 174.700 -0.128 0.000 1.046 302 T CA 0.984 63.039 62.100 -0.075 0.000 1.139 302 T CB -0.194 68.613 68.868 -0.102 0.000 0.871 302 T HN 0.309 nan 8.240 nan 0.000 0.454 303 R N 0.857 121.239 120.500 -0.196 0.000 2.081 303 R HA -0.003 4.331 4.340 -0.009 0.000 0.235 303 R C 2.485 178.736 176.300 -0.081 0.000 1.131 303 R CA 0.762 56.766 56.100 -0.161 0.000 0.960 303 R CB -1.344 28.867 30.300 -0.148 0.000 0.856 303 R HN 0.324 nan 8.270 nan 0.000 0.436 304 V N 1.635 121.504 119.914 -0.076 0.000 2.295 304 V HA -0.191 3.923 4.120 -0.009 0.000 0.246 304 V C 2.413 178.476 176.094 -0.051 0.000 1.049 304 V CA 1.601 63.859 62.300 -0.069 0.000 1.024 304 V CB -0.402 31.356 31.823 -0.108 0.000 0.648 304 V HN 0.287 nan 8.190 nan 0.000 0.447 305 E N -0.264 119.909 120.200 -0.045 0.000 2.130 305 E HA -0.236 4.108 4.350 -0.009 0.000 0.196 305 E C 2.059 178.640 176.600 -0.031 0.000 0.998 305 E CA 1.507 57.888 56.400 -0.031 0.000 0.806 305 E CB -0.209 29.477 29.700 -0.023 0.000 0.738 305 E HN 0.555 nan 8.360 nan 0.000 0.459 306 M N -0.880 118.697 119.600 -0.039 0.000 2.618 306 M HA 0.042 4.516 4.480 -0.009 0.000 0.240 306 M C 1.125 177.412 176.300 -0.023 0.000 1.123 306 M CA 0.709 55.990 55.300 -0.032 0.000 1.060 306 M CB 0.345 32.920 32.600 -0.041 0.000 1.535 306 M HN 0.173 nan 8.290 nan 0.000 0.507 307 G N 0.881 109.667 108.800 -0.024 0.000 2.179 307 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.257 307 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.257 307 G C 0.576 175.471 174.900 -0.008 0.000 1.010 307 G CA 0.308 45.399 45.100 -0.015 0.000 0.736 307 G HN 0.471 nan 8.290 nan 0.000 0.513 308 E N -0.656 119.537 120.200 -0.012 0.000 2.400 308 E HA 0.453 4.797 4.350 -0.009 0.000 0.195 308 E C 1.275 177.886 176.600 0.018 0.000 1.012 308 E CA 1.154 57.555 56.400 0.002 0.000 0.875 308 E CB 0.596 30.293 29.700 -0.005 0.000 0.859 308 E HN 1.198 nan 8.360 nan 0.000 0.498 309 A N 0.192 123.016 122.820 0.007 0.000 2.610 309 A HA 0.739 5.053 4.320 -0.009 0.000 0.291 309 A C -1.415 176.162 177.584 -0.011 0.000 1.086 309 A CA -0.173 51.875 52.037 0.019 0.000 0.677 309 A CB 1.403 20.429 19.000 0.043 0.000 1.278 309 A HN 0.030 nan 8.150 nan 0.000 0.414 310 A N -0.203 122.611 122.820 -0.009 0.000 2.324 310 A HA 0.937 5.251 4.320 -0.009 0.000 0.330 310 A C -0.019 177.507 177.584 -0.098 0.000 1.165 310 A CA 0.072 52.075 52.037 -0.057 0.000 0.813 310 A CB 1.066 20.046 19.000 -0.032 0.000 1.197 310 A HN 2.522 nan 8.150 nan 0.000 0.484 311 A N 1.477 124.188 122.820 -0.181 0.000 2.498 311 A HA 0.790 5.104 4.320 -0.009 0.000 0.298 311 A C -1.038 176.370 177.584 -0.295 0.000 1.075 311 A CA -0.414 51.485 52.037 -0.229 0.000 0.714 311 A CB 0.970 19.794 19.000 -0.293 0.000 1.299 311 A HN 0.750 nan 8.150 nan 0.000 0.407 312 I N 1.581 122.040 120.570 -0.186 0.000 2.436 312 I HA 0.433 4.597 4.170 -0.009 0.000 0.289 312 I C -1.395 174.804 176.117 0.137 0.000 1.010 312 I CA -0.312 60.916 61.300 -0.119 0.000 1.098 312 I CB 1.661 39.592 38.000 -0.115 0.000 1.266 312 I HN 0.432 nan 8.210 nan 0.000 0.434 313 F N 6.418 126.291 119.950 -0.128 0.000 2.402 313 F HA 0.548 5.069 4.527 -0.009 0.000 0.355 313 F C 0.011 175.777 175.800 -0.057 0.000 1.123 313 F CA -1.219 56.710 58.000 -0.118 0.000 1.021 313 F CB 1.387 40.286 39.000 -0.167 0.000 1.160 313 F HN 0.232 nan 8.300 nan 0.000 0.451 314 M N 2.938 122.611 119.600 0.122 0.000 2.294 314 M HA 0.580 5.055 4.480 -0.009 0.000 0.335 314 M C -0.139 176.207 176.300 0.076 0.000 1.079 314 M CA -0.359 54.983 55.300 0.070 0.000 0.982 314 M CB 2.444 35.061 32.600 0.028 0.000 1.651 314 M HN 0.561 nan 8.290 nan 0.000 0.437 315 T N 0.618 115.219 114.554 0.078 0.000 3.289 315 T HA 0.473 4.818 4.350 -0.009 0.000 0.370 315 T C 0.078 174.791 174.700 0.023 0.000 1.546 315 T CA -0.090 62.069 62.100 0.099 0.000 1.144 315 T CB 1.197 70.199 68.868 0.222 0.000 1.379 315 T HN 0.732 nan 8.240 nan 0.000 0.478 316 A N 2.479 125.284 122.820 -0.025 0.000 2.066 316 A HA 0.243 4.557 4.320 -0.009 0.000 0.218 316 A C 1.307 178.831 177.584 -0.100 0.000 1.157 316 A CA 1.581 53.587 52.037 -0.052 0.000 0.670 316 A CB -0.397 18.575 19.000 -0.048 0.000 0.804 316 A HN 1.292 nan 8.150 nan 0.000 0.453 317 T N -1.023 113.403 114.554 -0.214 0.000 3.390 317 T HA 0.476 4.820 4.350 -0.009 0.000 0.351 317 T C -2.938 171.667 174.700 -0.157 0.000 1.759 317 T CA -1.995 59.952 62.100 -0.256 0.000 1.561 317 T CB 1.150 69.760 68.868 -0.429 0.000 1.011 317 T HN 0.129 nan 8.240 nan 0.000 0.689 318 P HA 0.307 nan 4.420 nan 0.000 0.272 318 P C -2.717 174.634 177.300 0.086 0.000 1.230 318 P CA -1.565 61.586 63.100 0.085 0.000 0.788 318 P CB -0.261 31.498 31.700 0.097 0.000 0.949 319 P HA 0.060 nan 4.420 nan 0.000 0.264 319 P C 1.020 178.348 177.300 0.045 0.000 1.183 319 P CA 1.382 64.547 63.100 0.109 0.000 0.763 319 P CB -0.262 31.511 31.700 0.121 0.000 0.807 320 G N 1.377 110.194 108.800 0.028 0.000 2.179 320 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.220 320 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.220 320 G C 0.415 175.315 174.900 0.001 0.000 0.990 320 G CA -0.238 44.864 45.100 0.004 0.000 0.646 320 G HN 0.584 nan 8.290 nan 0.000 0.517 321 S N 0.131 115.830 115.700 -0.001 0.000 2.537 321 S HA 0.430 4.894 4.470 -0.009 0.000 0.286 321 S C 1.446 176.030 174.600 -0.028 0.000 1.299 321 S CA 0.798 58.983 58.200 -0.025 0.000 1.067 321 S CB 0.520 63.685 63.200 -0.058 0.000 0.864 321 S HN 0.998 nan 8.310 nan 0.000 0.494 322 I N 0.001 120.551 120.570 -0.033 0.000 4.655 322 I HA 0.398 4.563 4.170 -0.009 0.000 0.333 322 I C 0.035 176.120 176.117 -0.053 0.000 1.312 322 I CA -0.286 60.995 61.300 -0.033 0.000 1.270 322 I CB 0.118 38.109 38.000 -0.014 0.000 1.318 322 I HN 0.315 nan 8.210 nan 0.000 0.456 323 D N 3.857 124.221 120.400 -0.060 0.000 2.339 323 D HA 0.297 4.932 4.640 -0.009 0.000 0.241 323 D C -1.643 174.553 176.300 -0.173 0.000 1.183 323 D CA -2.208 51.752 54.000 -0.067 0.000 0.859 323 D CB 1.664 42.452 40.800 -0.020 0.000 1.067 323 D HN 0.028 nan 8.370 nan 0.000 0.484 324 P HA 0.087 nan 4.420 nan 0.000 0.241 324 P C -0.321 176.472 177.300 -0.845 0.000 1.191 324 P CA 0.348 63.059 63.100 -0.649 0.000 0.771 324 P CB 0.045 31.183 31.700 -0.935 0.000 0.929 325 F N 1.310 121.170 119.950 -0.150 0.000 2.523 325 F HA 0.367 4.888 4.527 -0.010 0.000 0.322 325 F C -1.918 173.811 175.800 -0.119 0.000 1.361 325 F CA -2.595 55.311 58.000 -0.156 0.000 1.151 325 F CB 0.111 39.037 39.000 -0.124 0.000 1.391 325 F HN -0.135 nan 8.300 nan 0.000 0.566 326 P HA 0.072 nan 4.420 nan 0.000 0.282 326 P C -0.578 176.696 177.300 -0.044 0.000 1.286 326 P CA -0.452 62.636 63.100 -0.019 0.000 0.777 326 P CB 0.765 32.447 31.700 -0.031 0.000 1.184 327 Q N -0.310 119.423 119.800 -0.112 0.000 2.312 327 Q HA 0.477 4.811 4.340 -0.009 0.000 0.236 327 Q C -0.454 175.346 176.000 -0.335 0.000 0.965 327 Q CA -0.604 55.057 55.803 -0.236 0.000 0.894 327 Q CB 0.440 28.985 28.738 -0.322 0.000 1.225 327 Q HN 0.472 nan 8.270 nan 0.000 0.478 328 S N 0.580 116.126 115.700 -0.257 0.000 2.667 328 S HA 0.357 4.821 4.470 -0.009 0.000 0.292 328 S C 0.143 174.686 174.600 -0.094 0.000 1.126 328 S CA -1.017 57.106 58.200 -0.128 0.000 0.881 328 S CB 1.195 64.377 63.200 -0.029 0.000 1.132 328 S HN 0.680 nan 8.310 nan 0.000 0.492 329 N N 0.744 119.464 118.700 0.035 0.000 2.512 329 N HA 0.084 4.818 4.740 -0.009 0.000 0.183 329 N C 0.046 175.575 175.510 0.032 0.000 1.073 329 N CA 0.553 53.641 53.050 0.063 0.000 0.911 329 N CB 0.033 38.578 38.487 0.097 0.000 0.964 329 N HN 0.565 nan 8.380 nan 0.000 0.447 330 S N -0.213 115.501 115.700 0.022 0.000 2.536 330 S HA 0.431 4.895 4.470 -0.009 0.000 0.271 330 S C -2.855 171.756 174.600 0.018 0.000 1.134 330 S CA -1.355 56.859 58.200 0.025 0.000 0.897 330 S CB 1.553 64.778 63.200 0.041 0.000 1.094 330 S HN -0.254 nan 8.310 nan 0.000 0.473 331 P HA 0.212 nan 4.420 nan 0.000 0.264 331 P C -1.025 176.295 177.300 0.034 0.000 1.183 331 P CA 0.350 63.459 63.100 0.015 0.000 0.763 331 P CB 0.113 31.822 31.700 0.015 0.000 0.807 332 I N 1.948 122.539 120.570 0.035 0.000 2.433 332 I HA 0.243 4.407 4.170 -0.009 0.000 0.292 332 I C 0.691 176.848 176.117 0.066 0.000 1.001 332 I CA -0.722 60.618 61.300 0.067 0.000 1.119 332 I CB 1.794 39.842 38.000 0.079 0.000 1.289 332 I HN 0.259 nan 8.210 nan 0.000 0.438 333 E N 5.985 126.236 120.200 0.084 0.000 2.044 333 E HA 0.116 4.460 4.350 -0.009 0.000 0.282 333 E C -1.125 175.548 176.600 0.121 0.000 1.031 333 E CA -0.594 55.848 56.400 0.070 0.000 0.824 333 E CB 0.644 30.375 29.700 0.053 0.000 1.076 333 E HN 0.412 nan 8.360 nan 0.000 0.395 334 D N 5.460 125.932 120.400 0.121 0.000 2.313 334 D HA 0.257 4.891 4.640 -0.009 0.000 0.239 334 D C -0.132 176.288 176.300 0.201 0.000 1.142 334 D CA 0.002 54.158 54.000 0.259 0.000 0.847 334 D CB 0.899 41.812 40.800 0.187 0.000 1.082 334 D HN 0.406 nan 8.370 nan 0.000 0.480 335 I N 1.450 122.111 120.570 0.153 0.000 2.418 335 I HA 0.149 4.314 4.170 -0.009 0.000 0.287 335 I C 0.311 176.166 176.117 -0.437 0.000 1.008 335 I CA -0.699 60.530 61.300 -0.119 0.000 1.104 335 I CB 2.183 40.062 38.000 -0.201 0.000 1.264 335 I HN 0.115 nan 8.210 nan 0.000 0.438 336 E N 7.322 127.132 120.200 -0.651 0.000 2.130 336 E HA 0.489 4.833 4.350 -0.009 0.000 0.284 336 E C -0.903 175.329 176.600 -0.613 0.000 1.018 336 E CA -0.492 55.295 56.400 -1.022 0.000 0.817 336 E CB 0.838 29.936 29.700 -1.003 0.000 1.078 336 E HN 0.506 nan 8.360 nan 0.000 0.396 337 R N 2.930 123.078 120.500 -0.586 0.000 2.774 337 R HA 0.227 4.561 4.340 -0.009 0.000 0.272 337 R C -0.803 175.344 176.300 -0.255 0.000 1.000 337 R CA -0.940 54.884 56.100 -0.460 0.000 0.906 337 R CB 1.547 31.389 30.300 -0.763 0.000 1.227 337 R HN 0.512 nan 8.270 nan 0.000 0.468 338 E N 2.042 122.189 120.200 -0.088 0.000 2.414 338 E HA 0.071 4.415 4.350 -0.009 0.000 0.263 338 E C -0.753 175.989 176.600 0.236 0.000 1.000 338 E CA 0.274 56.728 56.400 0.090 0.000 0.914 338 E CB 0.571 30.380 29.700 0.181 0.000 0.948 338 E HN 0.297 nan 8.360 nan 0.000 0.444 339 I N 6.760 127.400 120.570 0.118 0.000 2.406 339 I HA 0.288 4.453 4.170 -0.009 0.000 0.290 339 I C -2.056 173.986 176.117 -0.125 0.000 0.999 339 I CA -2.411 58.899 61.300 0.017 0.000 1.124 339 I CB 1.772 39.783 38.000 0.018 0.000 1.289 339 I HN 0.414 nan 8.210 nan 0.000 0.441 340 P HA 0.112 nan 4.420 nan 0.000 0.271 340 P C -0.249 177.026 177.300 -0.041 0.000 1.216 340 P CA -0.045 62.788 63.100 -0.446 0.000 0.776 340 P CB 1.146 32.252 31.700 -0.989 0.000 0.881 341 E N 1.641 121.852 120.200 0.018 0.000 2.415 341 E HA 0.074 4.418 4.350 -0.009 0.000 0.197 341 E C 0.760 177.385 176.600 0.042 0.000 1.007 341 E CA 0.493 56.928 56.400 0.059 0.000 0.890 341 E CB 0.494 30.230 29.700 0.060 0.000 0.891 341 E HN 0.458 nan 8.360 nan 0.000 0.496 342 R N 0.434 120.975 120.500 0.068 0.000 3.045 342 R HA 0.375 4.709 4.340 -0.009 0.000 0.245 342 R C 0.382 176.791 176.300 0.182 0.000 1.333 342 R CA -0.587 55.557 56.100 0.073 0.000 1.036 342 R CB 0.304 30.642 30.300 0.063 0.000 1.340 342 R HN -0.025 nan 8.270 nan 0.000 0.488 343 S N -0.014 115.746 115.700 0.101 0.000 2.596 343 S HA 0.367 4.831 4.470 -0.009 0.000 0.260 343 S C -0.378 174.372 174.600 0.250 0.000 1.336 343 S CA -0.502 57.731 58.200 0.054 0.000 0.993 343 S CB 0.144 63.250 63.200 -0.157 0.000 0.923 343 S HN 0.594 nan 8.310 nan 0.000 0.567 344 W N 0.089 121.381 121.300 -0.013 0.000 3.439 344 W HA 0.603 5.257 4.660 -0.011 0.000 0.323 344 W C -0.503 176.058 176.519 0.070 0.000 1.174 344 W CA -0.924 56.466 57.345 0.074 0.000 1.224 344 W CB -0.039 29.518 29.460 0.162 0.000 1.348 344 W HN 0.589 nan 8.180 nan 0.000 0.498 345 N N 1.109 119.898 118.700 0.149 0.000 2.173 345 N HA 0.066 4.801 4.740 -0.009 0.000 0.184 345 N C 0.700 176.305 175.510 0.159 0.000 1.025 345 N CA 1.726 54.807 53.050 0.052 0.000 0.852 345 N CB 0.003 38.523 38.487 0.055 0.000 0.998 345 N HN 0.661 nan 8.380 nan 0.000 0.427 346 T N -5.455 109.269 114.554 0.284 0.000 2.696 346 T HA 0.627 4.972 4.350 -0.009 0.000 0.291 346 T C 0.786 175.644 174.700 0.265 0.000 1.095 346 T CA -0.290 61.966 62.100 0.260 0.000 1.026 346 T CB 1.676 70.617 68.868 0.122 0.000 1.390 346 T HN 0.247 nan 8.240 nan 0.000 0.513 347 G N -0.080 108.758 108.800 0.064 0.000 2.217 347 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.246 347 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.246 347 G C 0.036 174.628 174.900 -0.514 0.000 0.990 347 G CA 0.193 45.143 45.100 -0.249 0.000 0.627 347 G HN 0.810 nan 8.290 nan 0.000 0.522 348 F N 1.575 121.526 119.950 0.003 0.000 2.679 348 F HA 0.417 4.938 4.527 -0.010 0.000 0.354 348 F C 1.041 176.665 175.800 -0.293 0.000 1.423 348 F CA -0.613 57.227 58.000 -0.268 0.000 1.141 348 F CB 0.822 39.330 39.000 -0.821 0.000 1.168 348 F HN -0.046 nan 8.300 nan 0.000 0.530 349 D N 0.815 121.261 120.400 0.075 0.000 2.144 349 D HA -0.207 4.427 4.640 -0.009 0.000 0.199 349 D C 2.232 178.584 176.300 0.088 0.000 0.984 349 D CA 1.640 55.704 54.000 0.108 0.000 0.834 349 D CB -0.178 40.703 40.800 0.135 0.000 0.955 349 D HN 0.547 nan 8.370 nan 0.000 0.465 350 W N 1.318 122.681 121.300 0.105 0.000 2.321 350 W HA -0.215 4.439 4.660 -0.009 0.000 0.285 350 W C 1.459 178.055 176.519 0.129 0.000 1.213 350 W CA 0.490 57.891 57.345 0.092 0.000 1.205 350 W CB -1.239 28.237 29.460 0.026 0.000 1.134 350 W HN 0.054 nan 8.180 nan 0.000 0.549 351 I N 2.011 122.178 120.570 -0.671 0.000 2.142 351 I HA -0.284 3.880 4.170 -0.009 0.000 0.240 351 I C 2.746 178.936 176.117 0.122 0.000 1.078 351 I CA 2.853 63.850 61.300 -0.505 0.000 1.343 351 I CB -0.770 36.794 38.000 -0.728 0.000 1.046 351 I HN 0.024 nan 8.210 nan 0.000 0.405 352 T N -3.530 111.111 114.554 0.144 0.000 3.057 352 T HA 0.023 4.367 4.350 -0.009 0.000 0.254 352 T C 1.355 176.192 174.700 0.229 0.000 1.094 352 T CA 0.279 62.522 62.100 0.239 0.000 1.088 352 T CB -0.130 68.849 68.868 0.185 0.000 0.934 352 T HN 0.134 nan 8.240 nan 0.000 0.497 353 D N 0.683 121.210 120.400 0.211 0.000 2.149 353 D HA 0.017 4.652 4.640 -0.009 0.000 0.201 353 D C 0.491 176.915 176.300 0.207 0.000 0.972 353 D CA 0.441 54.554 54.000 0.187 0.000 0.835 353 D CB -0.571 40.336 40.800 0.179 0.000 0.966 353 D HN 0.501 nan 8.370 nan 0.000 0.476 354 Y N 2.680 123.065 120.300 0.143 0.000 2.881 354 Y HA -0.161 4.386 4.550 -0.005 0.000 0.335 354 Y C 1.389 177.342 175.900 0.088 0.000 1.263 354 Y CA 0.431 58.602 58.100 0.119 0.000 1.572 354 Y CB 0.576 39.118 38.460 0.138 0.000 1.237 354 Y HN -0.113 nan 8.280 nan 0.000 0.568 355 Q N 4.532 124.041 119.800 -0.485 0.000 2.354 355 Q HA 0.125 4.460 4.340 -0.009 0.000 0.203 355 Q C 1.154 176.879 176.000 -0.458 0.000 0.933 355 Q CA 0.775 56.372 55.803 -0.344 0.000 0.901 355 Q CB -0.082 28.514 28.738 -0.237 0.000 1.007 355 Q HN 0.907 nan 8.270 nan 0.000 0.495 356 G N 1.113 109.333 108.800 -0.967 0.000 2.504 356 G HA2 0.249 4.203 3.960 -0.009 0.000 0.257 356 G HA3 0.249 4.203 3.960 -0.009 0.000 0.257 356 G C -0.447 174.362 174.900 -0.152 0.000 1.451 356 G CA -0.504 44.282 45.100 -0.523 0.000 1.059 356 G HN -0.009 nan 8.290 nan 0.000 0.550 357 K N -0.069 120.322 120.400 -0.015 0.000 2.206 357 K HA 0.489 4.803 4.320 -0.009 0.000 0.264 357 K C -0.850 175.817 176.600 0.111 0.000 0.967 357 K CA -0.216 56.048 56.287 -0.038 0.000 0.844 357 K CB 1.784 34.062 32.500 -0.370 0.000 1.099 357 K HN 0.324 nan 8.250 nan 0.000 0.441 358 T N 1.489 115.987 114.554 -0.092 0.000 2.829 358 T HA 0.325 4.670 4.350 -0.009 0.000 0.280 358 T C -0.566 174.073 174.700 -0.101 0.000 0.999 358 T CA -0.680 61.274 62.100 -0.242 0.000 0.983 358 T CB 1.541 69.944 68.868 -0.774 0.000 0.968 358 T HN 0.140 nan 8.240 nan 0.000 0.446 359 V N 3.627 123.519 119.914 -0.036 0.000 2.384 359 V HA 0.430 4.545 4.120 -0.009 0.000 0.287 359 V C -1.008 175.099 176.094 0.021 0.000 1.020 359 V CA -0.897 61.318 62.300 -0.142 0.000 0.850 359 V CB 1.288 32.999 31.823 -0.187 0.000 0.987 359 V HN 0.796 nan 8.190 nan 0.000 0.436 360 W N 6.894 128.075 121.300 -0.198 0.000 2.475 360 W HA 0.589 5.242 4.660 -0.012 0.000 0.320 360 W C -1.373 175.052 176.519 -0.157 0.000 1.022 360 W CA -2.191 55.134 57.345 -0.034 0.000 1.240 360 W CB 1.443 30.971 29.460 0.113 0.000 1.328 360 W HN 0.410 nan 8.180 nan 0.000 0.439 361 F N 5.671 125.938 119.950 0.528 0.000 2.420 361 F HA 0.357 4.879 4.527 -0.008 0.000 0.352 361 F C 0.766 176.754 175.800 0.313 0.000 1.108 361 F CA -0.320 57.877 58.000 0.328 0.000 1.162 361 F CB 0.914 40.067 39.000 0.254 0.000 1.118 361 F HN 0.074 nan 8.300 nan 0.000 0.510 362 V N 2.209 122.299 119.914 0.293 0.000 2.769 362 V HA 0.547 4.661 4.120 -0.009 0.000 0.312 362 V C -2.250 173.932 176.094 0.147 0.000 1.061 362 V CA -1.891 60.502 62.300 0.155 0.000 0.931 362 V CB 1.898 33.699 31.823 -0.036 0.000 1.010 362 V HN 0.513 nan 8.190 nan 0.000 0.433 363 P HA 0.109 nan 4.420 nan 0.000 0.240 363 P C 0.397 177.731 177.300 0.056 0.000 1.190 363 P CA 0.910 64.065 63.100 0.092 0.000 0.781 363 P CB 0.411 32.156 31.700 0.076 0.000 0.931 364 S N -1.947 113.774 115.700 0.033 0.000 2.570 364 S HA 0.405 4.869 4.470 -0.009 0.000 0.270 364 S C 0.766 175.363 174.600 -0.006 0.000 1.149 364 S CA -0.792 57.416 58.200 0.014 0.000 0.837 364 S CB 0.519 63.722 63.200 0.005 0.000 1.124 364 S HN -0.177 nan 8.310 nan 0.000 0.465 365 I N 1.270 121.836 120.570 -0.006 0.000 2.226 365 I HA -0.112 4.052 4.170 -0.009 0.000 0.245 365 I C 2.641 178.736 176.117 -0.035 0.000 1.100 365 I CA 1.617 62.905 61.300 -0.019 0.000 1.374 365 I CB -0.381 37.615 38.000 -0.008 0.000 1.057 365 I HN 0.856 nan 8.210 nan 0.000 0.413 366 K N 1.781 122.165 120.400 -0.026 0.000 2.032 366 K HA -0.196 4.119 4.320 -0.009 0.000 0.209 366 K C 2.236 178.806 176.600 -0.051 0.000 1.048 366 K CA 1.740 58.008 56.287 -0.032 0.000 0.927 366 K CB -0.244 32.245 32.500 -0.018 0.000 0.712 366 K HN 0.258 nan 8.250 nan 0.000 0.441 367 A N 0.683 123.475 122.820 -0.048 0.000 1.908 367 A HA -0.083 4.231 4.320 -0.009 0.000 0.218 367 A C 2.429 179.935 177.584 -0.130 0.000 1.181 367 A CA 1.975 53.970 52.037 -0.070 0.000 0.627 367 A CB -1.496 17.477 19.000 -0.045 0.000 0.818 367 A HN 0.594 nan 8.150 nan 0.000 0.445 368 G N 0.175 108.901 108.800 -0.123 0.000 2.446 368 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.217 368 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.217 368 G C 1.374 176.170 174.900 -0.173 0.000 1.168 368 G CA 1.214 46.213 45.100 -0.168 0.000 0.771 368 G HN 0.564 nan 8.290 nan 0.000 0.551 369 N N 0.925 119.551 118.700 -0.122 0.000 2.120 369 N HA -0.079 4.655 4.740 -0.009 0.000 0.188 369 N C 1.803 177.232 175.510 -0.135 0.000 1.024 369 N CA 1.328 54.310 53.050 -0.114 0.000 0.852 369 N CB -0.500 37.941 38.487 -0.078 0.000 1.003 369 N HN 0.300 nan 8.380 nan 0.000 0.424 370 D N 0.890 121.212 120.400 -0.130 0.000 2.092 370 D HA -0.048 4.586 4.640 -0.009 0.000 0.193 370 D C 1.951 178.136 176.300 -0.191 0.000 0.994 370 D CA 0.825 54.745 54.000 -0.133 0.000 0.828 370 D CB -0.201 40.542 40.800 -0.095 0.000 0.963 370 D HN 0.218 nan 8.370 nan 0.000 0.450 371 I N 0.317 120.744 120.570 -0.238 0.000 2.315 371 I HA -0.182 3.982 4.170 -0.009 0.000 0.248 371 I C 2.477 178.378 176.117 -0.360 0.000 1.117 371 I CA 0.915 62.017 61.300 -0.331 0.000 1.404 371 I CB -0.235 37.414 38.000 -0.586 0.000 1.071 371 I HN 0.025 nan 8.210 nan 0.000 0.419 372 A N 1.039 123.679 122.820 -0.300 0.000 1.855 372 A HA -0.263 4.051 4.320 -0.009 0.000 0.215 372 A C 2.214 179.671 177.584 -0.212 0.000 1.191 372 A CA 2.029 53.922 52.037 -0.241 0.000 0.613 372 A CB -1.039 17.853 19.000 -0.180 0.000 0.829 372 A HN 0.542 nan 8.150 nan 0.000 0.442 373 N N -0.185 118.402 118.700 -0.189 0.000 2.094 373 N HA -0.231 4.503 4.740 -0.009 0.000 0.191 373 N C 1.937 177.312 175.510 -0.225 0.000 1.023 373 N CA 1.923 54.870 53.050 -0.172 0.000 0.857 373 N CB -0.476 37.925 38.487 -0.144 0.000 1.013 373 N HN 0.529 nan 8.380 nan 0.000 0.426 374 C N 0.662 119.777 119.300 -0.308 0.000 2.429 374 C HA 0.036 4.490 4.460 -0.009 0.000 0.277 374 C C 2.859 177.567 174.990 -0.470 0.000 1.262 374 C CA 0.297 59.041 59.018 -0.458 0.000 1.733 374 C CB -1.330 25.999 27.740 -0.686 0.000 2.010 374 C HN 0.503 nan 8.230 nan 0.000 0.483 375 L N 0.156 121.139 121.223 -0.399 0.000 2.156 375 L HA -0.040 4.294 4.340 -0.009 0.000 0.208 375 L C 3.004 179.754 176.870 -0.201 0.000 1.095 375 L CA 1.093 55.740 54.840 -0.321 0.000 0.770 375 L CB -0.615 41.209 42.059 -0.392 0.000 0.914 375 L HN 0.337 nan 8.230 nan 0.000 0.439 376 R N 1.039 121.436 120.500 -0.170 0.000 2.070 376 R HA -0.171 4.164 4.340 -0.009 0.000 0.233 376 R C 1.946 178.190 176.300 -0.094 0.000 1.137 376 R CA 1.556 57.595 56.100 -0.101 0.000 0.945 376 R CB -0.416 29.831 30.300 -0.089 0.000 0.845 376 R HN 0.418 nan 8.270 nan 0.000 0.430 377 K N 0.282 120.606 120.400 -0.127 0.000 2.611 377 K HA 0.037 4.352 4.320 -0.009 0.000 0.193 377 K C 1.184 177.720 176.600 -0.107 0.000 1.026 377 K CA 0.918 57.139 56.287 -0.110 0.000 1.063 377 K CB 0.244 32.670 32.500 -0.123 0.000 0.839 377 K HN -0.121 nan 8.250 nan 0.000 0.505 378 S N -0.172 115.464 115.700 -0.107 0.000 2.539 378 S HA 0.235 4.699 4.470 -0.009 0.000 0.221 378 S C 0.979 175.567 174.600 -0.021 0.000 0.987 378 S CA 0.298 58.455 58.200 -0.071 0.000 0.929 378 S CB 0.165 63.311 63.200 -0.090 0.000 0.832 378 S HN 0.731 nan 8.310 nan 0.000 0.492 379 G N 1.214 110.003 108.800 -0.019 0.000 2.141 379 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.231 379 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.231 379 G C -0.157 174.768 174.900 0.040 0.000 0.984 379 G CA -0.012 45.094 45.100 0.010 0.000 0.660 379 G HN 0.413 nan 8.290 nan 0.000 0.525 380 K N 0.477 120.904 120.400 0.044 0.000 2.130 380 K HA 0.647 4.962 4.320 -0.009 0.000 0.268 380 K C 0.671 177.339 176.600 0.113 0.000 0.983 380 K CA -0.638 55.718 56.287 0.114 0.000 0.893 380 K CB 0.574 33.161 32.500 0.145 0.000 1.066 380 K HN 0.305 nan 8.250 nan 0.000 0.450 381 R N 1.644 122.247 120.500 0.171 0.000 2.248 381 R HA 0.268 4.602 4.340 -0.009 0.000 0.337 381 R C -0.710 175.721 176.300 0.219 0.000 1.085 381 R CA -0.459 55.740 56.100 0.166 0.000 0.934 381 R CB 0.393 30.799 30.300 0.176 0.000 1.034 381 R HN 0.162 nan 8.270 nan 0.000 0.465 382 V N 5.827 125.814 119.914 0.122 0.000 2.417 382 V HA 0.395 4.509 4.120 -0.009 0.000 0.291 382 V C 0.165 176.260 176.094 0.001 0.000 1.024 382 V CA -0.728 61.623 62.300 0.086 0.000 0.861 382 V CB 1.735 33.563 31.823 0.007 0.000 0.985 382 V HN 0.628 nan 8.190 nan 0.000 0.436 383 I N 4.564 125.087 120.570 -0.078 0.000 2.354 383 I HA 0.409 4.573 4.170 -0.009 0.000 0.292 383 I C -0.002 176.015 176.117 -0.167 0.000 0.989 383 I CA -0.376 60.832 61.300 -0.153 0.000 1.188 383 I CB 1.546 39.373 38.000 -0.289 0.000 1.342 383 I HN 0.610 nan 8.210 nan 0.000 0.457 384 Q N 6.549 126.280 119.800 -0.115 0.000 2.257 384 Q HA 0.623 4.957 4.340 -0.009 0.000 0.255 384 Q C -1.065 174.894 176.000 -0.068 0.000 0.920 384 Q CA -0.544 55.196 55.803 -0.103 0.000 0.927 384 Q CB 2.573 31.261 28.738 -0.084 0.000 1.229 384 Q HN 0.543 nan 8.270 nan 0.000 0.433 385 L N 2.158 123.348 121.223 -0.054 0.000 2.362 385 L HA 0.637 4.972 4.340 -0.009 0.000 0.275 385 L C -0.445 176.453 176.870 0.046 0.000 0.998 385 L CA -0.312 54.545 54.840 0.028 0.000 0.820 385 L CB 1.775 43.881 42.059 0.078 0.000 1.270 385 L HN 0.887 nan 8.230 nan 0.000 0.415 386 S N 1.859 117.608 115.700 0.083 0.000 2.661 386 S HA 0.288 4.753 4.470 -0.009 0.000 0.268 386 S C 0.447 175.103 174.600 0.093 0.000 1.162 386 S CA -0.786 57.458 58.200 0.073 0.000 0.817 386 S CB 1.365 64.588 63.200 0.039 0.000 1.141 386 S HN 0.755 nan 8.310 nan 0.000 0.477 387 R N 0.922 121.455 120.500 0.054 0.000 2.170 387 R HA -0.012 4.322 4.340 -0.009 0.000 0.242 387 R C 1.289 177.628 176.300 0.065 0.000 1.145 387 R CA 1.530 57.650 56.100 0.035 0.000 0.984 387 R CB -0.521 29.783 30.300 0.005 0.000 0.869 387 R HN 0.599 nan 8.270 nan 0.000 0.455 388 K N 0.317 120.753 120.400 0.061 0.000 2.262 388 K HA 0.005 4.320 4.320 -0.009 0.000 0.200 388 K C 1.299 177.941 176.600 0.070 0.000 1.049 388 K CA 1.485 57.806 56.287 0.056 0.000 0.979 388 K CB 0.513 33.034 32.500 0.035 0.000 0.773 388 K HN 0.458 nan 8.250 nan 0.000 0.474 389 T N -2.349 112.256 114.554 0.085 0.000 3.040 389 T HA 0.072 4.416 4.350 -0.009 0.000 0.266 389 T C 1.289 176.049 174.700 0.100 0.000 1.005 389 T CA -0.511 61.630 62.100 0.068 0.000 0.906 389 T CB -0.289 68.596 68.868 0.028 0.000 1.082 389 T HN 0.041 nan 8.240 nan 0.000 0.531 390 F N 3.505 123.466 119.950 0.018 0.000 2.065 390 F HA -0.165 4.358 4.527 -0.007 0.000 0.298 390 F C 1.666 177.503 175.800 0.062 0.000 1.112 390 F CA 1.986 60.005 58.000 0.033 0.000 1.212 390 F CB -0.355 38.630 39.000 -0.025 0.000 0.975 390 F HN 0.065 nan 8.300 nan 0.000 0.476 391 D N -0.393 120.056 120.400 0.083 0.000 2.104 391 D HA -0.204 4.430 4.640 -0.009 0.000 0.194 391 D C 2.418 178.646 176.300 -0.119 0.000 0.994 391 D CA 2.447 56.437 54.000 -0.017 0.000 0.830 391 D CB -0.876 39.989 40.800 0.108 0.000 0.959 391 D HN 0.504 nan 8.370 nan 0.000 0.452 392 T N -1.598 112.918 114.554 -0.063 0.000 3.035 392 T HA -0.004 4.340 4.350 -0.009 0.000 0.259 392 T C 1.526 176.178 174.700 -0.080 0.000 1.078 392 T CA 0.569 62.636 62.100 -0.055 0.000 1.132 392 T CB 0.329 69.184 68.868 -0.022 0.000 0.900 392 T HN -0.131 nan 8.240 nan 0.000 0.480 393 E N -0.367 119.777 120.200 -0.095 0.000 2.340 393 E HA 0.163 4.507 4.350 -0.009 0.000 0.198 393 E C 1.535 178.071 176.600 -0.107 0.000 0.961 393 E CA 0.199 56.548 56.400 -0.084 0.000 0.905 393 E CB -0.395 29.274 29.700 -0.050 0.000 0.884 393 E HN 0.580 nan 8.360 nan 0.000 0.491 394 Y N 3.116 123.206 120.300 -0.349 0.000 2.114 394 Y HA -0.107 4.440 4.550 -0.006 0.000 0.284 394 Y C -0.809 174.964 175.900 -0.212 0.000 1.143 394 Y CA 1.725 59.612 58.100 -0.355 0.000 1.135 394 Y CB -1.170 36.816 38.460 -0.789 0.000 0.980 394 Y HN 0.027 nan 8.280 nan 0.000 0.499 395 P HA -0.212 nan 4.420 nan 0.000 0.218 395 P C 0.957 178.157 177.300 -0.166 0.000 1.146 395 P CA 2.048 65.022 63.100 -0.210 0.000 0.820 395 P CB -0.095 31.536 31.700 -0.115 0.000 0.778 396 K N -0.528 119.789 120.400 -0.138 0.000 2.217 396 K HA -0.063 4.252 4.320 -0.009 0.000 0.202 396 K C 2.118 178.710 176.600 -0.012 0.000 1.051 396 K CA 1.768 58.020 56.287 -0.058 0.000 0.952 396 K CB -0.482 31.985 32.500 -0.054 0.000 0.736 396 K HN 0.289 nan 8.250 nan 0.000 0.453 397 T N -1.123 113.347 114.554 -0.140 0.000 3.023 397 T HA 0.014 4.358 4.350 -0.009 0.000 0.266 397 T C 1.624 176.472 174.700 0.247 0.000 1.093 397 T CA 0.543 62.624 62.100 -0.032 0.000 1.129 397 T CB 0.133 68.935 68.868 -0.110 0.000 0.899 397 T HN -0.062 nan 8.240 nan 0.000 0.491 398 K N 1.456 121.834 120.400 -0.036 0.000 1.992 398 K HA 0.275 4.590 4.320 -0.009 0.000 0.210 398 K C 2.198 178.827 176.600 0.047 0.000 1.036 398 K CA 0.868 57.142 56.287 -0.021 0.000 0.946 398 K CB -0.745 31.667 32.500 -0.148 0.000 0.742 398 K HN 0.362 nan 8.250 nan 0.000 0.442 399 L N 1.099 122.330 121.223 0.014 0.000 2.554 399 L HA 0.044 4.379 4.340 -0.009 0.000 0.226 399 L C 0.869 177.762 176.870 0.038 0.000 1.137 399 L CA 0.296 55.145 54.840 0.015 0.000 0.863 399 L CB -0.036 42.019 42.059 -0.005 0.000 0.985 399 L HN 0.042 nan 8.230 nan 0.000 0.451 400 T N -1.343 113.267 114.554 0.094 0.000 2.942 400 T HA 0.285 4.629 4.350 -0.009 0.000 0.289 400 T C -0.657 174.109 174.700 0.110 0.000 1.044 400 T CA -0.600 61.567 62.100 0.112 0.000 1.023 400 T CB 2.087 71.040 68.868 0.141 0.000 1.123 400 T HN -0.147 nan 8.240 nan 0.000 0.512 401 D N 2.254 122.679 120.400 0.042 0.000 2.198 401 D HA 0.394 5.028 4.640 -0.009 0.000 0.245 401 D C -0.576 175.752 176.300 0.046 0.000 1.079 401 D CA -0.197 53.750 54.000 -0.088 0.000 0.854 401 D CB 0.842 41.591 40.800 -0.084 0.000 1.148 401 D HN 0.452 nan 8.370 nan 0.000 0.456 402 W N 1.793 123.097 121.300 0.007 0.000 3.075 402 W HA 0.335 4.994 4.660 -0.002 0.000 0.334 402 W C -0.602 175.933 176.519 0.028 0.000 1.243 402 W CA -0.678 56.680 57.345 0.020 0.000 1.170 402 W CB 0.572 30.040 29.460 0.013 0.000 1.452 402 W HN 0.134 nan 8.180 nan 0.000 0.572 403 D N 0.427 121.108 120.400 0.469 0.000 2.290 403 D HA 0.145 4.780 4.640 -0.009 0.000 0.224 403 D C -0.343 176.264 176.300 0.512 0.000 0.967 403 D CA 1.179 55.408 54.000 0.382 0.000 0.893 403 D CB 0.581 41.624 40.800 0.404 0.000 1.037 403 D HN 0.014 nan 8.370 nan 0.000 0.477 404 F N 0.439 120.657 119.950 0.448 0.000 2.551 404 F HA 0.347 4.867 4.527 -0.011 0.000 0.316 404 F C -0.330 175.396 175.800 -0.123 0.000 1.089 404 F CA -0.917 57.228 58.000 0.241 0.000 0.915 404 F CB 2.515 41.623 39.000 0.179 0.000 1.186 404 F HN -0.412 nan 8.300 nan 0.000 0.456 405 V N 4.433 124.208 119.914 -0.232 0.000 2.357 405 V HA 0.370 4.485 4.120 -0.009 0.000 0.284 405 V C -0.623 175.343 176.094 -0.213 0.000 1.018 405 V CA -0.782 61.227 62.300 -0.486 0.000 0.841 405 V CB 1.525 32.736 31.823 -1.019 0.000 0.991 405 V HN 0.459 nan 8.190 nan 0.000 0.437 406 V N 5.265 125.085 119.914 -0.156 0.000 2.364 406 V HA 0.525 4.640 4.120 -0.009 0.000 0.272 406 V C 0.298 176.283 176.094 -0.183 0.000 1.036 406 V CA -0.117 62.093 62.300 -0.150 0.000 0.880 406 V CB 1.465 33.168 31.823 -0.200 0.000 0.991 406 V HN 0.999 nan 8.190 nan 0.000 0.460 407 T N 1.622 116.056 114.554 -0.201 0.000 2.893 407 T HA 0.544 4.889 4.350 -0.009 0.000 0.293 407 T C 0.158 174.850 174.700 -0.013 0.000 1.027 407 T CA -0.695 61.316 62.100 -0.149 0.000 0.988 407 T CB 1.759 70.451 68.868 -0.293 0.000 1.043 407 T HN 0.742 nan 8.240 nan 0.000 0.461 408 T N -1.249 113.342 114.554 0.062 0.000 2.732 408 T HA 0.236 4.581 4.350 -0.009 0.000 0.287 408 T C 0.579 175.438 174.700 0.265 0.000 0.993 408 T CA -0.441 61.746 62.100 0.146 0.000 0.966 408 T CB 0.142 69.067 68.868 0.095 0.000 1.047 408 T HN 0.649 nan 8.240 nan 0.000 0.527 409 D N -0.779 119.787 120.400 0.276 0.000 2.400 409 D HA 0.040 4.675 4.640 -0.009 0.000 0.243 409 D C 1.280 177.701 176.300 0.202 0.000 1.184 409 D CA -0.249 53.939 54.000 0.313 0.000 0.853 409 D CB -0.864 40.060 40.800 0.207 0.000 0.944 409 D HN 0.597 nan 8.370 nan 0.000 0.501 410 I N 0.436 121.101 120.570 0.158 0.000 2.493 410 I HA -0.205 3.960 4.170 -0.009 0.000 0.254 410 I C 1.148 177.312 176.117 0.079 0.000 1.160 410 I CA 1.151 62.489 61.300 0.063 0.000 1.445 410 I CB 0.185 38.208 38.000 0.037 0.000 1.086 410 I HN 0.128 nan 8.210 nan 0.000 0.433 411 S N -1.308 114.536 115.700 0.240 0.000 2.574 411 S HA 0.081 4.545 4.470 -0.009 0.000 0.242 411 S C 1.367 176.253 174.600 0.477 0.000 0.982 411 S CA -0.242 58.149 58.200 0.319 0.000 0.977 411 S CB 0.092 63.575 63.200 0.472 0.000 0.814 411 S HN 0.534 nan 8.310 nan 0.000 0.464 412 E N 1.139 121.562 120.200 0.372 0.000 2.110 412 E HA -0.047 4.297 4.350 -0.009 0.000 0.193 412 E C 0.242 176.896 176.600 0.090 0.000 0.988 412 E CA 0.849 57.353 56.400 0.175 0.000 0.804 412 E CB 0.028 29.750 29.700 0.038 0.000 0.745 412 E HN 0.628 nan 8.360 nan 0.000 0.458 413 M N -1.499 118.122 119.600 0.035 0.000 2.528 413 M HA 0.366 4.840 4.480 -0.009 0.000 0.321 413 M C 0.730 177.011 176.300 -0.031 0.000 1.153 413 M CA 0.263 55.554 55.300 -0.014 0.000 0.951 413 M CB 2.328 34.866 32.600 -0.104 0.000 1.705 413 M HN 0.152 nan 8.290 nan 0.000 0.451 414 G N 1.028 109.815 108.800 -0.022 0.000 2.302 414 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.263 414 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.263 414 G C 0.358 175.226 174.900 -0.053 0.000 0.995 414 G CA 0.328 45.403 45.100 -0.042 0.000 0.622 414 G HN 1.104 nan 8.290 nan 0.000 0.538 415 A N 0.119 122.899 122.820 -0.066 0.000 2.546 415 A HA 0.481 4.796 4.320 -0.009 0.000 0.243 415 A C 0.498 177.898 177.584 -0.306 0.000 1.063 415 A CA 0.485 52.382 52.037 -0.233 0.000 0.757 415 A CB 0.126 18.949 19.000 -0.295 0.000 0.991 415 A HN 0.358 nan 8.150 nan 0.000 0.503 416 N N 2.256 120.745 118.700 -0.352 0.000 2.976 416 N HA 0.360 5.095 4.740 -0.009 0.000 0.255 416 N C -1.379 174.014 175.510 -0.196 0.000 1.312 416 N CA 0.044 52.979 53.050 -0.191 0.000 0.897 416 N CB 0.174 38.627 38.487 -0.056 0.000 1.184 416 N HN 0.485 nan 8.380 nan 0.000 0.497 417 F N 0.119 120.183 119.950 0.190 0.000 2.371 417 F HA 0.379 4.899 4.527 -0.011 0.000 0.329 417 F C 1.681 177.610 175.800 0.215 0.000 1.107 417 F CA -0.741 57.411 58.000 0.253 0.000 1.137 417 F CB 0.944 40.140 39.000 0.326 0.000 1.214 417 F HN -0.059 nan 8.300 nan 0.000 0.536 418 R N 1.462 122.194 120.500 0.387 0.000 4.680 418 R HA 0.467 4.801 4.340 -0.009 0.000 0.222 418 R C -0.319 176.066 176.300 0.141 0.000 1.803 418 R CA -0.321 55.883 56.100 0.173 0.000 1.560 418 R CB -0.344 29.981 30.300 0.042 0.000 1.412 418 R HN 0.647 nan 8.270 nan 0.000 0.815 419 A N -0.629 122.349 122.820 0.262 0.000 2.282 419 A HA 0.600 4.915 4.320 -0.009 0.000 0.319 419 A C 1.089 178.782 177.584 0.181 0.000 1.121 419 A CA -0.456 51.728 52.037 0.245 0.000 0.836 419 A CB 1.222 20.444 19.000 0.370 0.000 1.146 419 A HN 0.476 nan 8.150 nan 0.000 0.494 420 G N -0.692 108.220 108.800 0.187 0.000 2.784 420 G HA2 0.349 4.304 3.960 -0.009 0.000 0.208 420 G HA3 0.349 4.304 3.960 -0.009 0.000 0.208 420 G C 0.591 175.624 174.900 0.222 0.000 1.120 420 G CA 0.124 45.361 45.100 0.228 0.000 0.774 420 G HN 0.732 nan 8.290 nan 0.000 0.528 421 R N -0.177 120.413 120.500 0.149 0.000 2.604 421 R HA 0.543 4.878 4.340 -0.009 0.000 0.281 421 R C -1.957 174.390 176.300 0.078 0.000 1.020 421 R CA -0.391 55.717 56.100 0.012 0.000 0.899 421 R CB 2.392 32.464 30.300 -0.379 0.000 1.205 421 R HN -0.071 nan 8.270 nan 0.000 0.450 422 V N 5.784 125.802 119.914 0.173 0.000 2.435 422 V HA 0.460 4.574 4.120 -0.009 0.000 0.290 422 V C 0.054 176.231 176.094 0.139 0.000 1.030 422 V CA -0.616 61.843 62.300 0.264 0.000 0.881 422 V CB 1.729 33.861 31.823 0.515 0.000 0.983 422 V HN 0.637 nan 8.190 nan 0.000 0.445 423 I N 4.158 124.762 120.570 0.057 0.000 2.354 423 I HA 0.426 4.590 4.170 -0.009 0.000 0.292 423 I C -0.752 175.403 176.117 0.063 0.000 0.989 423 I CA -0.078 61.132 61.300 -0.150 0.000 1.188 423 I CB 1.546 39.136 38.000 -0.683 0.000 1.342 423 I HN 0.544 nan 8.210 nan 0.000 0.457 424 D N 8.843 129.265 120.400 0.036 0.000 2.402 424 D HA 0.281 4.915 4.640 -0.009 0.000 0.252 424 D C -1.981 174.400 176.300 0.135 0.000 1.294 424 D CA -1.995 52.121 54.000 0.193 0.000 0.948 424 D CB 2.109 43.071 40.800 0.271 0.000 1.202 424 D HN 0.126 nan 8.370 nan 0.000 0.561 425 P HA -0.051 nan 4.420 nan 0.000 0.230 425 P C -0.017 177.371 177.300 0.146 0.000 1.158 425 P CA 0.260 63.453 63.100 0.156 0.000 0.769 425 P CB 0.233 32.053 31.700 0.200 0.000 0.807 426 R N -0.996 119.598 120.500 0.156 0.000 3.641 426 R HA -0.152 4.182 4.340 -0.009 0.000 0.286 426 R C -0.222 176.139 176.300 0.101 0.000 1.153 426 R CA 0.588 56.762 56.100 0.124 0.000 0.775 426 R CB -1.697 28.685 30.300 0.138 0.000 1.215 426 R HN 0.406 nan 8.270 nan 0.000 0.474 427 R N -0.592 119.971 120.500 0.106 0.000 2.795 427 R HA 0.736 5.070 4.340 -0.009 0.000 0.275 427 R C -0.619 175.730 176.300 0.081 0.000 0.981 427 R CA -0.213 55.937 56.100 0.084 0.000 0.917 427 R CB 2.215 32.563 30.300 0.081 0.000 1.202 427 R HN 0.360 nan 8.270 nan 0.000 0.469 428 C N -0.603 118.732 119.300 0.058 0.000 3.303 428 C HA 0.534 4.988 4.460 -0.009 0.000 0.340 428 C C -0.975 174.025 174.990 0.016 0.000 1.274 428 C CA -1.208 57.838 59.018 0.047 0.000 1.234 428 C CB 0.175 27.949 27.740 0.057 0.000 1.532 428 C HN 0.764 nan 8.230 nan 0.000 0.483 429 L N 1.667 122.888 121.223 -0.003 0.000 2.399 429 L HA 0.622 4.957 4.340 -0.009 0.000 0.266 429 L C 0.280 177.102 176.870 -0.080 0.000 1.114 429 L CA 0.080 54.894 54.840 -0.042 0.000 0.804 429 L CB 0.934 42.964 42.059 -0.048 0.000 1.146 429 L HN 0.758 nan 8.230 nan 0.000 0.451 430 K N 2.730 123.041 120.400 -0.149 0.000 2.535 430 K HA 0.397 4.712 4.320 -0.009 0.000 0.250 430 K C -2.644 173.717 176.600 -0.399 0.000 0.948 430 K CA -1.710 54.406 56.287 -0.285 0.000 0.796 430 K CB 2.522 34.866 32.500 -0.261 0.000 1.216 430 K HN 0.168 nan 8.250 nan 0.000 0.432 431 P HA 0.116 nan 4.420 nan 0.000 0.276 431 P C -0.831 176.145 177.300 -0.539 0.000 1.235 431 P CA -0.354 62.465 63.100 -0.470 0.000 0.772 431 P CB 0.981 32.451 31.700 -0.383 0.000 0.871 432 V N 5.547 125.235 119.914 -0.378 0.000 2.588 432 V HA 0.326 4.441 4.120 -0.009 0.000 0.304 432 V C 0.481 176.399 176.094 -0.295 0.000 1.042 432 V CA -0.774 61.345 62.300 -0.301 0.000 0.877 432 V CB 2.034 33.729 31.823 -0.213 0.000 0.996 432 V HN 0.392 nan 8.190 nan 0.000 0.425 433 I N 5.546 125.957 120.570 -0.265 0.000 2.379 433 I HA 0.238 4.402 4.170 -0.009 0.000 0.290 433 I C -0.186 175.839 176.117 -0.152 0.000 1.063 433 I CA 0.041 61.169 61.300 -0.287 0.000 1.351 433 I CB 0.523 38.392 38.000 -0.218 0.000 1.410 433 I HN 0.343 nan 8.210 nan 0.000 0.505 434 L N 6.626 127.761 121.223 -0.147 0.000 2.292 434 L HA 0.275 4.609 4.340 -0.009 0.000 0.284 434 L C 1.076 177.946 176.870 0.001 0.000 1.065 434 L CA -0.140 54.664 54.840 -0.060 0.000 0.806 434 L CB 1.321 43.348 42.059 -0.053 0.000 1.175 434 L HN 0.678 nan 8.230 nan 0.000 0.431 435 T N -3.531 111.038 114.554 0.025 0.000 3.040 435 T HA 0.103 4.448 4.350 -0.009 0.000 0.266 435 T C 0.333 175.064 174.700 0.051 0.000 1.005 435 T CA -0.437 61.698 62.100 0.059 0.000 0.906 435 T CB 0.034 68.941 68.868 0.065 0.000 1.082 435 T HN 0.276 nan 8.240 nan 0.000 0.531 436 D N 2.626 123.047 120.400 0.035 0.000 2.383 436 D HA 0.503 5.138 4.640 -0.009 0.000 0.245 436 D C 1.136 177.460 176.300 0.039 0.000 1.263 436 D CA 1.262 55.281 54.000 0.032 0.000 0.936 436 D CB 0.062 40.874 40.800 0.020 0.000 1.053 436 D HN 0.621 nan 8.370 nan 0.000 0.507 437 G N 3.956 112.784 108.800 0.047 0.000 2.615 437 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.218 437 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.218 437 G C -2.381 172.565 174.900 0.077 0.000 1.339 437 G CA -1.152 43.980 45.100 0.053 0.000 0.884 437 G HN 0.425 nan 8.290 nan 0.000 0.559 438 P HA 0.334 nan 4.420 nan 0.000 0.268 438 P C 0.041 177.444 177.300 0.170 0.000 1.204 438 P CA 0.035 63.210 63.100 0.125 0.000 0.768 438 P CB 0.692 32.456 31.700 0.106 0.000 0.842 439 E N 3.449 123.796 120.200 0.245 0.000 2.415 439 E HA 0.031 4.375 4.350 -0.009 0.000 0.263 439 E C 0.247 177.085 176.600 0.397 0.000 0.995 439 E CA 0.154 56.742 56.400 0.313 0.000 0.915 439 E CB 0.332 30.295 29.700 0.437 0.000 0.951 439 E HN 0.408 nan 8.360 nan 0.000 0.449 440 R N 0.527 121.078 120.500 0.085 0.000 2.716 440 R HA 0.491 4.825 4.340 -0.009 0.000 0.271 440 R C -1.778 174.177 176.300 -0.575 0.000 1.028 440 R CA -0.897 55.093 56.100 -0.183 0.000 0.883 440 R CB 0.989 31.314 30.300 0.042 0.000 1.250 440 R HN 0.180 nan 8.270 nan 0.000 0.465 441 V N 2.596 122.063 119.914 -0.745 0.000 2.384 441 V HA 0.447 4.561 4.120 -0.009 0.000 0.287 441 V C 0.275 176.156 176.094 -0.355 0.000 1.020 441 V CA -0.688 61.234 62.300 -0.628 0.000 0.850 441 V CB 1.073 32.436 31.823 -0.767 0.000 0.987 441 V HN 0.693 nan 8.190 nan 0.000 0.436 442 I N 2.440 122.843 120.570 -0.278 0.000 2.947 442 I HA 0.661 4.825 4.170 -0.009 0.000 0.314 442 I C -0.631 175.352 176.117 -0.224 0.000 1.028 442 I CA -0.932 60.248 61.300 -0.200 0.000 1.077 442 I CB 1.647 39.573 38.000 -0.124 0.000 1.274 442 I HN 0.348 nan 8.210 nan 0.000 0.485 443 L N 3.738 124.850 121.223 -0.185 0.000 2.287 443 L HA 0.618 4.952 4.340 -0.009 0.000 0.280 443 L C 0.276 177.070 176.870 -0.126 0.000 1.055 443 L CA -0.463 54.273 54.840 -0.173 0.000 0.863 443 L CB 0.962 42.925 42.059 -0.159 0.000 1.245 443 L HN 0.856 nan 8.230 nan 0.000 0.432 444 A N 2.833 125.568 122.820 -0.140 0.000 2.354 444 A HA 0.857 5.171 4.320 -0.009 0.000 0.269 444 A C 0.568 178.105 177.584 -0.078 0.000 1.109 444 A CA 0.549 52.526 52.037 -0.101 0.000 0.800 444 A CB 0.787 19.719 19.000 -0.113 0.000 1.045 444 A HN 0.830 nan 8.150 nan 0.000 0.489 445 G N 1.238 110.010 108.800 -0.046 0.000 2.325 445 G HA2 0.346 4.300 3.960 -0.009 0.000 0.285 445 G HA3 0.346 4.300 3.960 -0.009 0.000 0.285 445 G C -3.261 171.635 174.900 -0.008 0.000 1.303 445 G CA -0.461 44.624 45.100 -0.024 0.000 0.970 445 G HN 0.806 nan 8.290 nan 0.000 0.490 446 P HA 0.596 nan 4.420 nan 0.000 0.276 446 P C -0.118 177.192 177.300 0.017 0.000 1.230 446 P CA -0.261 62.846 63.100 0.012 0.000 0.776 446 P CB 0.777 32.494 31.700 0.029 0.000 0.888 447 I N -0.043 120.536 120.570 0.015 0.000 2.910 447 I HA 0.700 4.864 4.170 -0.009 0.000 0.310 447 I C -2.733 173.407 176.117 0.038 0.000 1.043 447 I CA -3.506 57.807 61.300 0.022 0.000 1.053 447 I CB 1.476 39.481 38.000 0.009 0.000 1.242 447 I HN 0.062 nan 8.210 nan 0.000 0.452 448 P HA 0.084 nan 4.420 nan 0.000 0.266 448 P C -0.182 177.149 177.300 0.052 0.000 1.195 448 P CA -0.266 62.866 63.100 0.053 0.000 0.768 448 P CB 0.531 32.263 31.700 0.053 0.000 0.838 449 V N 0.412 120.357 119.914 0.052 0.000 3.319 449 V HA 0.352 4.467 4.120 -0.009 0.000 0.303 449 V C 0.617 176.733 176.094 0.036 0.000 1.094 449 V CA -0.350 61.978 62.300 0.047 0.000 1.106 449 V CB -0.351 31.493 31.823 0.035 0.000 1.099 449 V HN 0.691 nan 8.190 nan 0.000 0.476 450 T N -0.843 113.736 114.554 0.041 0.000 2.860 450 T HA 0.324 4.668 4.350 -0.009 0.000 0.299 450 T C -1.616 173.073 174.700 -0.020 0.000 1.045 450 T CA -0.906 61.214 62.100 0.033 0.000 1.071 450 T CB 0.712 69.620 68.868 0.066 0.000 0.985 450 T HN 0.622 nan 8.240 nan 0.000 0.537 451 P HA -0.099 nan 4.420 nan 0.000 0.216 451 P C 1.706 178.925 177.300 -0.135 0.000 1.153 451 P CA 1.650 64.683 63.100 -0.112 0.000 0.858 451 P CB -0.336 31.307 31.700 -0.095 0.000 0.789 452 A N -0.641 122.126 122.820 -0.089 0.000 1.883 452 A HA -0.211 4.103 4.320 -0.009 0.000 0.217 452 A C 2.396 179.913 177.584 -0.112 0.000 1.186 452 A CA 2.392 54.356 52.037 -0.121 0.000 0.624 452 A CB -1.595 17.354 19.000 -0.085 0.000 0.822 452 A HN 0.139 nan 8.150 nan 0.000 0.444 453 S N -0.226 115.447 115.700 -0.046 0.000 2.368 453 S HA -0.059 4.406 4.470 -0.009 0.000 0.225 453 S C 2.304 176.824 174.600 -0.132 0.000 1.030 453 S CA 1.253 59.425 58.200 -0.047 0.000 0.999 453 S CB -0.498 62.698 63.200 -0.006 0.000 0.844 453 S HN 0.814 nan 8.310 nan 0.000 0.459 454 A N 1.572 124.307 122.820 -0.142 0.000 1.902 454 A HA 0.113 4.427 4.320 -0.009 0.000 0.217 454 A C 2.366 179.763 177.584 -0.311 0.000 1.181 454 A CA 1.692 53.621 52.037 -0.180 0.000 0.623 454 A CB -1.102 17.788 19.000 -0.184 0.000 0.818 454 A HN 0.515 nan 8.150 nan 0.000 0.443 455 A N -1.072 121.562 122.820 -0.310 0.000 1.940 455 A HA -0.196 4.119 4.320 -0.009 0.000 0.219 455 A C 2.137 179.574 177.584 -0.245 0.000 1.176 455 A CA 1.688 53.536 52.037 -0.315 0.000 0.631 455 A CB -0.445 18.405 19.000 -0.250 0.000 0.814 455 A HN 0.522 nan 8.150 nan 0.000 0.446 456 Q N -0.364 119.320 119.800 -0.193 0.000 2.079 456 Q HA -0.113 4.221 4.340 -0.009 0.000 0.200 456 Q C 2.276 178.188 176.000 -0.146 0.000 0.974 456 Q CA 1.410 57.136 55.803 -0.128 0.000 0.840 456 Q CB -0.341 28.360 28.738 -0.062 0.000 0.898 456 Q HN 0.711 nan 8.270 nan 0.000 0.430 457 R N 0.371 120.711 120.500 -0.267 0.000 2.070 457 R HA -0.080 4.254 4.340 -0.009 0.000 0.233 457 R C 2.432 178.682 176.300 -0.084 0.000 1.137 457 R CA 1.265 57.151 56.100 -0.358 0.000 0.945 457 R CB -0.333 29.612 30.300 -0.593 0.000 0.845 457 R HN 0.142 nan 8.270 nan 0.000 0.430 458 R N 0.624 120.909 120.500 -0.359 0.000 2.105 458 R HA -0.118 4.217 4.340 -0.009 0.000 0.239 458 R C 2.126 178.313 176.300 -0.190 0.000 1.135 458 R CA 1.710 57.453 56.100 -0.596 0.000 0.967 458 R CB -0.535 28.993 30.300 -1.287 0.000 0.861 458 R HN 0.342 nan 8.270 nan 0.000 0.442 459 G N 0.575 109.293 108.800 -0.137 0.000 2.527 459 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.219 459 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.219 459 G C 1.169 176.112 174.900 0.072 0.000 1.117 459 G CA 0.081 45.166 45.100 -0.026 0.000 0.759 459 G HN 0.218 nan 8.290 nan 0.000 0.556 460 R N -0.103 120.488 120.500 0.153 0.000 2.189 460 R HA 0.076 4.410 4.340 -0.009 0.000 0.218 460 R C 1.052 177.501 176.300 0.248 0.000 1.074 460 R CA 0.390 56.651 56.100 0.268 0.000 0.991 460 R CB -0.641 29.951 30.300 0.486 0.000 0.883 460 R HN 0.621 nan 8.270 nan 0.000 0.457 461 I N -5.303 115.385 120.570 0.196 0.000 3.170 461 I HA 0.669 4.834 4.170 -0.009 0.000 0.312 461 I C 0.993 177.182 176.117 0.120 0.000 1.085 461 I CA -0.747 60.659 61.300 0.177 0.000 0.999 461 I CB 1.180 39.301 38.000 0.202 0.000 1.233 461 I HN 0.101 nan 8.210 nan 0.000 0.467 462 G N 1.151 110.018 108.800 0.112 0.000 2.179 462 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.257 462 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.257 462 G C 0.889 175.834 174.900 0.076 0.000 1.010 462 G CA 0.726 45.875 45.100 0.082 0.000 0.736 462 G HN 0.780 nan 8.290 nan 0.000 0.513 463 R N -0.704 119.850 120.500 0.090 0.000 2.173 463 R HA 0.054 4.388 4.340 -0.009 0.000 0.208 463 R C 0.883 177.227 176.300 0.073 0.000 1.035 463 R CA 0.636 56.787 56.100 0.085 0.000 1.004 463 R CB 0.105 30.459 30.300 0.090 0.000 0.917 463 R HN 0.344 nan 8.270 nan 0.000 0.462 464 N N 1.453 120.195 118.700 0.070 0.000 2.439 464 N HA 0.113 4.847 4.740 -0.009 0.000 0.249 464 N C -2.098 173.441 175.510 0.048 0.000 1.003 464 N CA -2.126 50.958 53.050 0.056 0.000 0.942 464 N CB 1.511 40.031 38.487 0.054 0.000 1.115 464 N HN -0.236 nan 8.380 nan 0.000 0.505 465 P HA -0.076 nan 4.420 nan 0.000 0.220 465 P C 0.611 177.929 177.300 0.030 0.000 1.148 465 P CA 0.809 63.931 63.100 0.037 0.000 0.803 465 P CB 0.216 31.938 31.700 0.036 0.000 0.782 466 A N -0.800 122.037 122.820 0.029 0.000 2.015 466 A HA -0.159 4.155 4.320 -0.009 0.000 0.219 466 A C 1.532 179.131 177.584 0.023 0.000 1.163 466 A CA 0.887 52.937 52.037 0.023 0.000 0.646 466 A CB -0.937 18.074 19.000 0.019 0.000 0.806 466 A HN 0.216 nan 8.150 nan 0.000 0.448 467 Q N -0.089 119.730 119.800 0.031 0.000 2.400 467 Q HA 0.293 4.627 4.340 -0.009 0.000 0.255 467 Q C -0.079 175.946 176.000 0.042 0.000 1.008 467 Q CA -0.192 55.632 55.803 0.035 0.000 0.841 467 Q CB 0.757 29.520 28.738 0.041 0.000 1.220 467 Q HN 0.556 nan 8.270 nan 0.000 0.474 468 E N 1.717 121.939 120.200 0.037 0.000 2.400 468 E HA -0.066 4.278 4.350 -0.009 0.000 0.195 468 E C -0.330 176.298 176.600 0.047 0.000 1.012 468 E CA 0.473 56.895 56.400 0.037 0.000 0.875 468 E CB 0.592 30.308 29.700 0.027 0.000 0.859 468 E HN 0.631 nan 8.360 nan 0.000 0.498 469 D N 0.163 120.597 120.400 0.058 0.000 2.643 469 D HA 0.069 4.703 4.640 -0.009 0.000 0.244 469 D C -0.420 175.944 176.300 0.106 0.000 1.257 469 D CA -0.366 53.678 54.000 0.073 0.000 0.831 469 D CB -0.174 40.667 40.800 0.067 0.000 1.043 469 D HN -0.207 nan 8.370 nan 0.000 0.488 470 D N 1.014 121.478 120.400 0.107 0.000 2.368 470 D HA 0.184 4.818 4.640 -0.009 0.000 0.240 470 D C 0.344 176.722 176.300 0.129 0.000 1.169 470 D CA 0.359 54.438 54.000 0.133 0.000 0.906 470 D CB 0.806 41.682 40.800 0.127 0.000 1.187 470 D HN 0.183 nan 8.370 nan 0.000 0.435 471 Q N 0.253 120.131 119.800 0.130 0.000 2.375 471 Q HA 0.406 4.740 4.340 -0.009 0.000 0.271 471 Q C -1.329 174.786 176.000 0.192 0.000 1.074 471 Q CA -0.951 54.919 55.803 0.113 0.000 0.808 471 Q CB 2.587 31.331 28.738 0.009 0.000 1.327 471 Q HN 0.473 nan 8.270 nan 0.000 0.441 472 Y N 1.488 121.838 120.300 0.084 0.000 2.338 472 Y HA 0.452 4.996 4.550 -0.010 0.000 0.328 472 Y C -1.553 174.460 175.900 0.189 0.000 0.965 472 Y CA -0.807 57.376 58.100 0.137 0.000 1.208 472 Y CB 0.992 39.551 38.460 0.166 0.000 1.132 472 Y HN 0.385 nan 8.280 nan 0.000 0.469 473 V N 8.732 128.492 119.914 -0.256 0.000 2.370 473 V HA 0.467 4.581 4.120 -0.009 0.000 0.283 473 V C -0.561 175.304 176.094 -0.381 0.000 1.023 473 V CA -0.555 61.563 62.300 -0.304 0.000 0.857 473 V CB 0.264 31.922 31.823 -0.276 0.000 0.985 473 V HN 0.618 nan 8.190 nan 0.000 0.443 474 F N 2.168 121.818 119.950 -0.500 0.000 2.629 474 F HA 0.882 5.403 4.527 -0.010 0.000 0.316 474 F C -0.389 175.303 175.800 -0.179 0.000 1.081 474 F CA -1.256 56.517 58.000 -0.379 0.000 0.954 474 F CB 2.052 40.799 39.000 -0.422 0.000 1.337 474 F HN 0.286 nan 8.300 nan 0.000 0.474 475 S N 1.211 116.883 115.700 -0.046 0.000 2.561 475 S HA 0.725 5.189 4.470 -0.009 0.000 0.303 475 S C -0.246 174.421 174.600 0.112 0.000 1.110 475 S CA 0.286 58.434 58.200 -0.087 0.000 1.034 475 S CB 0.486 63.660 63.200 -0.043 0.000 1.010 475 S HN 2.144 nan 8.310 nan 0.000 0.482 476 G N 4.148 113.009 108.800 0.102 0.000 2.829 476 G HA2 -0.127 3.827 3.960 -0.009 0.000 0.628 476 G HA3 -0.127 3.827 3.960 -0.009 0.000 0.628 476 G C -1.356 173.695 174.900 0.253 0.000 1.412 476 G CA -0.570 44.623 45.100 0.155 0.000 0.864 476 G HN 0.685 nan 8.290 nan 0.000 0.544 477 D N 1.646 122.148 120.400 0.169 0.000 2.264 477 D HA 0.573 5.207 4.640 -0.009 0.000 0.249 477 D C -1.307 175.043 176.300 0.083 0.000 1.070 477 D CA -0.644 53.438 54.000 0.137 0.000 0.912 477 D CB 1.078 41.942 40.800 0.106 0.000 1.193 477 D HN 0.395 nan 8.370 nan 0.000 0.427 478 P HA 0.204 nan 4.420 nan 0.000 0.274 478 P C -0.657 176.659 177.300 0.027 0.000 1.256 478 P CA -0.530 62.579 63.100 0.014 0.000 0.795 478 P CB 1.163 32.837 31.700 -0.043 0.000 1.038 479 L N 1.910 123.152 121.223 0.031 0.000 2.406 479 L HA 0.226 4.560 4.340 -0.009 0.000 0.270 479 L C 1.499 178.397 176.870 0.047 0.000 0.982 479 L CA -0.641 54.222 54.840 0.039 0.000 0.843 479 L CB 1.728 43.814 42.059 0.045 0.000 1.225 479 L HN 0.461 nan 8.230 nan 0.000 0.412 480 K N 2.113 122.539 120.400 0.042 0.000 2.167 480 K HA -0.028 4.287 4.320 -0.009 0.000 0.203 480 K C 0.796 177.446 176.600 0.082 0.000 1.052 480 K CA 0.401 56.720 56.287 0.054 0.000 0.956 480 K CB 0.102 32.622 32.500 0.034 0.000 0.735 480 K HN 0.359 nan 8.250 nan 0.000 0.451 481 N N 2.769 121.512 118.700 0.072 0.000 2.416 481 N HA -0.056 4.679 4.740 -0.009 0.000 0.265 481 N C -0.885 174.700 175.510 0.125 0.000 1.195 481 N CA 0.424 53.525 53.050 0.084 0.000 0.943 481 N CB 0.767 39.287 38.487 0.056 0.000 1.115 481 N HN 0.420 nan 8.380 nan 0.000 0.481 482 D N 1.848 122.370 120.400 0.204 0.000 2.740 482 D HA 0.060 4.695 4.640 -0.009 0.000 0.301 482 D C 0.284 176.835 176.300 0.419 0.000 1.408 482 D CA -0.144 54.026 54.000 0.285 0.000 0.808 482 D CB -0.285 40.718 40.800 0.340 0.000 1.128 482 D HN 0.464 nan 8.370 nan 0.000 0.465 483 E N 0.637 120.999 120.200 0.270 0.000 2.268 483 E HA -0.131 4.213 4.350 -0.009 0.000 0.195 483 E C 0.756 177.498 176.600 0.238 0.000 0.995 483 E CA 1.274 57.813 56.400 0.231 0.000 0.836 483 E CB 0.192 29.934 29.700 0.070 0.000 0.763 483 E HN 0.407 nan 8.360 nan 0.000 0.491 484 D N -0.594 119.898 120.400 0.152 0.000 2.340 484 D HA -0.100 4.535 4.640 -0.009 0.000 0.220 484 D C 0.625 176.935 176.300 0.017 0.000 1.039 484 D CA 0.091 54.134 54.000 0.072 0.000 0.866 484 D CB -0.325 40.485 40.800 0.016 0.000 0.913 484 D HN 0.039 nan 8.370 nan 0.000 0.523 485 H N 1.001 120.018 119.070 -0.089 0.000 2.848 485 H HA 0.330 4.880 4.556 -0.010 0.000 0.341 485 H C 1.083 176.174 175.328 -0.394 0.000 1.060 485 H CA 0.559 56.382 56.048 -0.376 0.000 1.444 485 H CB 1.574 30.858 29.762 -0.796 0.000 1.446 485 H HN 0.050 nan 8.280 nan 0.000 0.583 486 A N 4.626 127.388 122.820 -0.097 0.000 2.121 486 A HA -0.205 4.109 4.320 -0.009 0.000 0.218 486 A C 1.786 179.371 177.584 0.001 0.000 1.154 486 A CA 1.451 53.452 52.037 -0.059 0.000 0.679 486 A CB -0.779 18.116 19.000 -0.174 0.000 0.795 486 A HN 0.939 nan 8.150 nan 0.000 0.458 487 H N -3.330 115.740 119.070 0.000 0.000 2.423 487 H HA -0.114 4.436 4.556 -0.009 0.000 0.297 487 H C 1.690 176.831 175.328 -0.313 0.000 1.075 487 H CA 1.068 56.894 56.048 -0.369 0.000 1.342 487 H CB -1.017 28.280 29.762 -0.775 0.000 1.395 487 H HN 0.695 nan 8.280 nan 0.000 0.530 488 W N 1.372 122.824 121.300 0.253 0.000 2.358 488 W HA -0.103 4.552 4.660 -0.009 0.000 0.303 488 W C 2.327 178.882 176.519 0.059 0.000 1.208 488 W CA 1.313 58.739 57.345 0.135 0.000 1.274 488 W CB -0.333 29.200 29.460 0.121 0.000 1.138 488 W HN 0.144 nan 8.180 nan 0.000 0.515 489 T N 0.197 114.890 114.554 0.233 0.000 2.737 489 T HA -0.173 4.172 4.350 -0.009 0.000 0.265 489 T C 1.370 176.013 174.700 -0.095 0.000 1.038 489 T CA 1.555 63.705 62.100 0.083 0.000 1.144 489 T CB -0.368 68.535 68.868 0.058 0.000 0.866 489 T HN 0.211 nan 8.240 nan 0.000 0.434 490 E N 1.158 121.326 120.200 -0.054 0.000 2.077 490 E HA -0.093 4.252 4.350 -0.009 0.000 0.193 490 E C 2.587 179.149 176.600 -0.062 0.000 0.989 490 E CA 0.982 57.331 56.400 -0.084 0.000 0.800 490 E CB -0.236 29.452 29.700 -0.020 0.000 0.746 490 E HN 0.473 nan 8.360 nan 0.000 0.452 491 A N 1.552 124.365 122.820 -0.012 0.000 1.908 491 A HA -0.244 4.070 4.320 -0.009 0.000 0.218 491 A C 2.083 179.692 177.584 0.042 0.000 1.181 491 A CA 1.819 53.866 52.037 0.017 0.000 0.627 491 A CB -0.306 18.724 19.000 0.051 0.000 0.818 491 A HN -0.006 nan 8.150 nan 0.000 0.445 492 K N -0.481 119.951 120.400 0.054 0.000 2.097 492 K HA 0.040 4.354 4.320 -0.009 0.000 0.205 492 K C 1.912 178.539 176.600 0.045 0.000 1.050 492 K CA 1.611 57.962 56.287 0.106 0.000 0.938 492 K CB -0.435 32.197 32.500 0.220 0.000 0.718 492 K HN 0.498 nan 8.250 nan 0.000 0.442 493 M N -0.098 119.343 119.600 -0.265 0.000 2.080 493 M HA -0.194 4.281 4.480 -0.009 0.000 0.260 493 M C 1.911 178.210 176.300 -0.002 0.000 1.068 493 M CA 1.668 56.716 55.300 -0.421 0.000 1.109 493 M CB -0.330 31.879 32.600 -0.652 0.000 1.342 493 M HN 0.101 nan 8.290 nan 0.000 0.405 494 L N -0.809 120.474 121.223 0.101 0.000 2.005 494 L HA -0.211 4.124 4.340 -0.009 0.000 0.207 494 L C 2.398 179.346 176.870 0.130 0.000 1.072 494 L CA 0.662 55.610 54.840 0.179 0.000 0.744 494 L CB -0.687 41.414 42.059 0.071 0.000 0.895 494 L HN 0.269 nan 8.230 nan 0.000 0.433 495 L N 0.004 121.279 121.223 0.086 0.000 2.131 495 L HA -0.194 4.141 4.340 -0.009 0.000 0.210 495 L C 1.712 178.617 176.870 0.059 0.000 1.092 495 L CA 1.734 56.620 54.840 0.077 0.000 0.759 495 L CB -0.773 41.336 42.059 0.083 0.000 0.903 495 L HN 0.187 nan 8.230 nan 0.000 0.435 496 D N -0.517 119.929 120.400 0.076 0.000 2.392 496 D HA -0.073 4.562 4.640 -0.009 0.000 0.228 496 D C 0.927 177.252 176.300 0.041 0.000 1.003 496 D CA 0.652 54.681 54.000 0.050 0.000 0.917 496 D CB -0.063 40.810 40.800 0.121 0.000 0.890 496 D HN 0.435 nan 8.370 nan 0.000 0.532 497 N N -0.284 118.483 118.700 0.111 0.000 2.241 497 N HA 0.149 4.884 4.740 -0.009 0.000 0.238 497 N C -0.290 175.403 175.510 0.305 0.000 1.244 497 N CA -0.074 53.123 53.050 0.244 0.000 0.880 497 N CB 1.744 40.406 38.487 0.292 0.000 1.179 497 N HN 0.144 nan 8.380 nan 0.000 0.513 498 I N 0.902 121.563 120.570 0.152 0.000 2.412 498 I HA 0.338 4.502 4.170 -0.009 0.000 0.296 498 I C -1.031 175.163 176.117 0.128 0.000 0.987 498 I CA -0.709 60.709 61.300 0.196 0.000 1.180 498 I CB 1.066 39.125 38.000 0.098 0.000 1.340 498 I HN -0.143 nan 8.210 nan 0.000 0.455 499 Y N 2.469 122.839 120.300 0.117 0.000 2.425 499 Y HA 0.366 4.910 4.550 -0.009 0.000 0.344 499 Y C 0.644 176.657 175.900 0.189 0.000 0.969 499 Y CA -1.071 57.101 58.100 0.120 0.000 1.052 499 Y CB 2.092 40.597 38.460 0.075 0.000 1.215 499 Y HN 0.563 nan 8.280 nan 0.000 0.451 500 T N -0.500 114.214 114.554 0.266 0.000 2.868 500 T HA 0.194 4.538 4.350 -0.009 0.000 0.292 500 T C -1.926 172.891 174.700 0.196 0.000 1.028 500 T CA -1.736 60.498 62.100 0.224 0.000 1.059 500 T CB 1.167 70.059 68.868 0.039 0.000 0.991 500 T HN 0.348 nan 8.240 nan 0.000 0.531 501 P HA -0.127 nan 4.420 nan 0.000 0.218 501 P C 0.915 178.267 177.300 0.085 0.000 1.147 501 P CA 1.188 64.354 63.100 0.111 0.000 0.827 501 P CB 0.014 31.768 31.700 0.090 0.000 0.778 502 E N -2.443 117.803 120.200 0.077 0.000 2.385 502 E HA 0.217 4.562 4.350 -0.009 0.000 0.194 502 E C 1.549 178.195 176.600 0.076 0.000 1.013 502 E CA 0.871 57.306 56.400 0.058 0.000 0.866 502 E CB -0.494 29.227 29.700 0.035 0.000 0.832 502 E HN 0.231 nan 8.360 nan 0.000 0.500 503 G N 0.226 109.098 108.800 0.120 0.000 2.192 503 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.193 503 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.193 503 G C 0.163 175.150 174.900 0.145 0.000 0.999 503 G CA -0.306 44.899 45.100 0.175 0.000 0.659 503 G HN 0.180 nan 8.290 nan 0.000 0.503 504 I N 2.278 122.888 120.570 0.067 0.000 2.496 504 I HA 0.294 4.458 4.170 -0.009 0.000 0.285 504 I C 0.987 177.056 176.117 -0.079 0.000 1.080 504 I CA -0.317 60.978 61.300 -0.008 0.000 1.404 504 I CB 0.832 38.821 38.000 -0.019 0.000 1.403 504 I HN 0.017 nan 8.210 nan 0.000 0.539 505 I N 8.232 128.699 120.570 -0.171 0.000 2.416 505 I HA 0.218 4.382 4.170 -0.009 0.000 0.288 505 I C -1.992 174.064 176.117 -0.102 0.000 1.051 505 I CA -1.700 59.458 61.300 -0.237 0.000 1.375 505 I CB 0.474 38.289 38.000 -0.310 0.000 1.407 505 I HN 0.300 nan 8.210 nan 0.000 0.516 506 P HA 0.123 nan 4.420 nan 0.000 0.274 506 P C -0.354 176.951 177.300 0.009 0.000 1.237 506 P CA -0.335 62.757 63.100 -0.013 0.000 0.793 506 P CB 0.710 32.437 31.700 0.044 0.000 0.977 507 T N 1.091 115.659 114.554 0.023 0.000 2.895 507 T HA 0.423 4.768 4.350 -0.009 0.000 0.283 507 T C 0.027 174.779 174.700 0.087 0.000 1.014 507 T CA -0.812 61.311 62.100 0.040 0.000 1.037 507 T CB 0.010 68.891 68.868 0.021 0.000 1.006 507 T HN 0.145 nan 8.240 nan 0.000 0.468 508 L N 4.244 125.524 121.223 0.095 0.000 2.514 508 L HA 0.197 4.532 4.340 -0.009 0.000 0.280 508 L C 0.600 177.586 176.870 0.194 0.000 1.223 508 L CA -0.508 54.419 54.840 0.146 0.000 0.864 508 L CB 0.016 42.145 42.059 0.117 0.000 1.118 508 L HN 0.655 nan 8.230 nan 0.000 0.494 509 F N 2.953 122.959 119.950 0.094 0.000 2.579 509 F HA -0.034 4.488 4.527 -0.009 0.000 0.397 509 F C 1.471 177.312 175.800 0.067 0.000 1.027 509 F CA 0.303 58.372 58.000 0.114 0.000 1.217 509 F CB 0.228 39.343 39.000 0.193 0.000 0.986 509 F HN 0.648 nan 8.300 nan 0.000 0.551 510 G N 6.423 115.039 108.800 -0.307 0.000 2.853 510 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.234 510 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.234 510 G C -0.797 173.842 174.900 -0.436 0.000 1.198 510 G CA 1.080 45.948 45.100 -0.386 0.000 0.767 510 G HN 0.632 nan 8.290 nan 0.000 0.657 511 P HA 0.060 nan 4.420 nan 0.000 0.229 511 P C 0.988 178.119 177.300 -0.281 0.000 1.150 511 P CA 1.171 64.031 63.100 -0.400 0.000 0.765 511 P CB 0.092 31.552 31.700 -0.400 0.000 0.783 512 E N -1.703 118.347 120.200 -0.250 0.000 2.538 512 E HA 0.129 4.473 4.350 -0.009 0.000 0.207 512 E C 0.370 176.862 176.600 -0.180 0.000 1.002 512 E CA -0.254 56.037 56.400 -0.182 0.000 0.952 512 E CB 0.308 30.050 29.700 0.070 0.000 1.031 512 E HN 0.216 nan 8.360 nan 0.000 0.476 513 R N 1.298 121.701 120.500 -0.161 0.000 2.560 513 R HA 0.126 4.461 4.340 -0.009 0.000 0.270 513 R C 0.044 176.251 176.300 -0.156 0.000 1.074 513 R CA -0.365 55.666 56.100 -0.116 0.000 1.140 513 R CB 0.502 30.751 30.300 -0.086 0.000 1.073 513 R HN -0.022 nan 8.270 nan 0.000 0.527 514 E N 1.359 121.491 120.200 -0.112 0.000 2.328 514 E HA -0.239 4.106 4.350 -0.009 0.000 0.233 514 E C 0.050 176.539 176.600 -0.185 0.000 1.219 514 E CA 0.763 57.095 56.400 -0.113 0.000 0.717 514 E CB -0.713 28.932 29.700 -0.092 0.000 1.210 514 E HN 0.551 nan 8.360 nan 0.000 0.381 515 K N -0.656 119.574 120.400 -0.284 0.000 2.305 515 K HA 0.020 4.334 4.320 -0.009 0.000 0.199 515 K C 1.339 177.807 176.600 -0.220 0.000 1.047 515 K CA 0.836 56.836 56.287 -0.479 0.000 0.976 515 K CB 0.497 32.268 32.500 -1.214 0.000 0.765 515 K HN 0.343 nan 8.250 nan 0.000 0.474 516 T N 0.833 115.351 114.554 -0.062 0.000 2.868 516 T HA 0.126 4.471 4.350 -0.009 0.000 0.306 516 T C -1.519 173.198 174.700 0.029 0.000 1.224 516 T CA -0.867 61.250 62.100 0.030 0.000 1.012 516 T CB 1.750 70.693 68.868 0.124 0.000 1.221 516 T HN 0.009 nan 8.240 nan 0.000 0.499 517 Q N 2.884 122.702 119.800 0.029 0.000 2.566 517 Q HA 0.613 4.948 4.340 -0.009 0.000 0.221 517 Q C -0.234 175.776 176.000 0.016 0.000 1.195 517 Q CA -0.607 55.202 55.803 0.011 0.000 0.967 517 Q CB 0.140 28.878 28.738 -0.001 0.000 1.337 517 Q HN 0.721 nan 8.270 nan 0.000 0.553 521 G N -0.876 107.869 108.800 -0.091 0.000 2.166 521 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.260 521 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.260 521 G C 0.813 175.630 174.900 -0.138 0.000 0.986 521 G CA 1.521 46.569 45.100 -0.086 0.000 0.683 521 G HN 0.946 nan 8.290 nan 0.000 0.527 522 E N -0.936 119.096 120.200 -0.279 0.000 2.208 522 E HA 0.034 4.378 4.350 -0.009 0.000 0.193 522 E C 1.196 177.493 176.600 -0.506 0.000 0.988 522 E CA 0.718 56.827 56.400 -0.484 0.000 0.828 522 E CB -0.081 29.134 29.700 -0.807 0.000 0.763 522 E HN 0.585 nan 8.360 nan 0.000 0.478 523 F N 0.481 120.387 119.950 -0.072 0.000 2.639 523 F HA 0.293 4.815 4.527 -0.009 0.000 0.302 523 F C 0.379 176.191 175.800 0.018 0.000 1.097 523 F CA -0.343 57.602 58.000 -0.090 0.000 1.294 523 F CB 0.219 38.990 39.000 -0.382 0.000 1.027 523 F HN -0.330 nan 8.300 nan 0.000 0.550 524 R N 1.557 122.126 120.500 0.114 0.000 2.484 524 R HA 0.308 4.642 4.340 -0.009 0.000 0.293 524 R C -0.643 175.707 176.300 0.084 0.000 1.023 524 R CA 0.306 56.460 56.100 0.090 0.000 1.037 524 R CB 0.246 30.575 30.300 0.048 0.000 0.951 524 R HN 0.188 nan 8.270 nan 0.000 0.418 525 L N 2.572 123.841 121.223 0.077 0.000 2.341 525 L HA 0.531 4.865 4.340 -0.009 0.000 0.278 525 L C 0.798 177.698 176.870 0.051 0.000 1.005 525 L CA -0.852 53.999 54.840 0.019 0.000 0.818 525 L CB 1.608 43.635 42.059 -0.054 0.000 1.259 525 L HN 0.672 nan 8.230 nan 0.000 0.418 526 R N 1.846 122.359 120.500 0.021 0.000 2.531 526 R HA 0.646 4.981 4.340 -0.009 0.000 0.273 526 R C 1.053 177.359 176.300 0.010 0.000 1.070 526 R CA 0.297 56.411 56.100 0.023 0.000 1.112 526 R CB -0.047 30.260 30.300 0.012 0.000 1.049 526 R HN 0.954 nan 8.270 nan 0.000 0.508 527 G N 1.109 109.909 108.800 0.000 0.000 2.679 527 G HA2 -0.516 3.438 3.960 -0.009 0.000 0.373 527 G HA3 -0.516 3.438 3.960 -0.009 0.000 0.373 527 G C 1.275 176.175 174.900 -0.000 0.000 1.114 527 G CA 2.097 47.191 45.100 -0.009 0.000 0.898 527 G HN 1.393 nan 8.290 nan 0.000 0.648 528 E N 0.313 120.515 120.200 0.003 0.000 2.347 528 E HA 0.011 4.356 4.350 -0.009 0.000 0.196 528 E C 2.321 178.933 176.600 0.020 0.000 1.008 528 E CA 1.401 57.809 56.400 0.013 0.000 0.852 528 E CB -0.260 29.450 29.700 0.016 0.000 0.783 528 E HN 0.753 nan 8.360 nan 0.000 0.505 529 Q N 0.474 120.277 119.800 0.005 0.000 2.119 529 Q HA -0.113 4.222 4.340 -0.009 0.000 0.201 529 Q C 2.267 178.287 176.000 0.032 0.000 0.972 529 Q CA 1.213 57.009 55.803 -0.012 0.000 0.847 529 Q CB -0.153 28.547 28.738 -0.064 0.000 0.903 529 Q HN 0.290 nan 8.270 nan 0.000 0.433 530 R N 1.165 121.696 120.500 0.052 0.000 2.073 530 R HA -0.149 4.186 4.340 -0.009 0.000 0.234 530 R C 2.196 178.577 176.300 0.135 0.000 1.134 530 R CA 1.498 57.674 56.100 0.126 0.000 0.952 530 R CB 0.023 30.383 30.300 0.099 0.000 0.850 530 R HN 0.016 nan 8.270 nan 0.000 0.433 531 K N -0.675 119.763 120.400 0.063 0.000 2.057 531 K HA -0.111 4.204 4.320 -0.009 0.000 0.207 531 K C 1.825 178.442 176.600 0.028 0.000 1.049 531 K CA 2.031 58.336 56.287 0.029 0.000 0.931 531 K CB 0.002 32.508 32.500 0.009 0.000 0.714 531 K HN 0.188 nan 8.250 nan 0.000 0.440 532 T N 0.842 115.434 114.554 0.064 0.000 2.684 532 T HA -0.184 4.161 4.350 -0.009 0.000 0.267 532 T C 1.399 176.163 174.700 0.105 0.000 1.036 532 T CA 1.439 63.594 62.100 0.091 0.000 1.148 532 T CB -0.459 68.470 68.868 0.102 0.000 0.863 532 T HN 0.245 nan 8.240 nan 0.000 0.436 533 F N 2.464 122.384 119.950 -0.050 0.000 2.091 533 F HA -0.194 4.327 4.527 -0.009 0.000 0.299 533 F C 2.223 177.992 175.800 -0.052 0.000 1.103 533 F CA 0.925 58.887 58.000 -0.063 0.000 1.228 533 F CB -0.890 38.080 39.000 -0.050 0.000 0.984 533 F HN -0.031 nan 8.300 nan 0.000 0.477 534 V N 0.209 120.027 119.914 -0.160 0.000 2.307 534 V HA -0.273 3.841 4.120 -0.009 0.000 0.245 534 V C 2.331 178.273 176.094 -0.253 0.000 1.045 534 V CA 2.202 64.330 62.300 -0.286 0.000 1.024 534 V CB -0.920 30.816 31.823 -0.145 0.000 0.651 534 V HN 0.327 nan 8.190 nan 0.000 0.449 535 E N 0.032 120.104 120.200 -0.213 0.000 2.110 535 E HA -0.185 4.159 4.350 -0.009 0.000 0.193 535 E C 2.235 178.613 176.600 -0.371 0.000 0.988 535 E CA 1.164 57.346 56.400 -0.363 0.000 0.804 535 E CB -0.193 29.222 29.700 -0.475 0.000 0.745 535 E HN 0.517 nan 8.360 nan 0.000 0.458 536 L N -0.013 121.143 121.223 -0.112 0.000 2.083 536 L HA -0.197 4.137 4.340 -0.009 0.000 0.209 536 L C 2.432 179.292 176.870 -0.017 0.000 1.083 536 L CA 1.009 55.918 54.840 0.115 0.000 0.752 536 L CB -0.167 41.987 42.059 0.158 0.000 0.899 536 L HN 0.231 nan 8.230 nan 0.000 0.433 537 M N -1.136 118.361 119.600 -0.172 0.000 2.160 537 M HA -0.123 4.352 4.480 -0.009 0.000 0.264 537 M C 2.922 179.144 176.300 -0.130 0.000 1.073 537 M CA 1.726 56.915 55.300 -0.185 0.000 1.142 537 M CB -0.386 32.024 32.600 -0.318 0.000 1.358 537 M HN 0.194 nan 8.290 nan 0.000 0.422 538 R N 0.892 121.299 120.500 -0.156 0.000 2.057 538 R HA 0.032 4.366 4.340 -0.009 0.000 0.229 538 R C 1.943 178.199 176.300 -0.074 0.000 1.136 538 R CA 1.796 57.823 56.100 -0.120 0.000 0.952 538 R CB -1.082 29.132 30.300 -0.143 0.000 0.848 538 R HN 0.406 nan 8.270 nan 0.000 0.430 539 R N -1.082 119.354 120.500 -0.106 0.000 2.175 539 R HA 0.115 4.449 4.340 -0.009 0.000 0.202 539 R C 2.591 179.024 176.300 0.222 0.000 1.018 539 R CA 0.746 56.840 56.100 -0.009 0.000 1.029 539 R CB 0.246 30.444 30.300 -0.172 0.000 0.959 539 R HN 0.511 nan 8.270 nan 0.000 0.480 540 G N 0.256 109.229 108.800 0.287 0.000 2.623 540 G HA2 -0.117 3.838 3.960 -0.009 0.000 0.214 540 G HA3 -0.117 3.838 3.960 -0.009 0.000 0.214 540 G C -0.155 174.838 174.900 0.154 0.000 1.138 540 G CA 0.151 45.535 45.100 0.472 0.000 0.794 540 G HN 0.224 nan 8.290 nan 0.000 0.535 541 D N -0.530 119.911 120.400 0.067 0.000 2.772 541 D HA -0.140 4.494 4.640 -0.009 0.000 0.233 541 D C 0.236 176.507 176.300 -0.049 0.000 1.143 541 D CA 0.654 54.659 54.000 0.007 0.000 0.700 541 D CB -1.575 39.250 40.800 0.042 0.000 1.076 541 D HN 0.319 nan 8.370 nan 0.000 0.430 542 L N -0.405 120.769 121.223 -0.082 0.000 2.334 542 L HA 0.444 4.778 4.340 -0.009 0.000 0.275 542 L C -1.774 175.044 176.870 -0.086 0.000 1.036 542 L CA -1.899 52.872 54.840 -0.115 0.000 0.807 542 L CB 0.880 42.856 42.059 -0.138 0.000 1.231 542 L HN -0.324 nan 8.230 nan 0.000 0.438 543 P HA -0.023 nan 4.420 nan 0.000 0.269 543 P C 0.932 178.238 177.300 0.009 0.000 1.217 543 P CA -0.310 62.773 63.100 -0.030 0.000 0.783 543 P CB 0.645 32.341 31.700 -0.006 0.000 0.898 544 V N 0.214 120.142 119.914 0.023 0.000 2.332 544 V HA -0.229 3.886 4.120 -0.009 0.000 0.248 544 V C 1.895 178.107 176.094 0.196 0.000 1.055 544 V CA 1.899 64.247 62.300 0.079 0.000 1.038 544 V CB -1.365 30.493 31.823 0.059 0.000 0.651 544 V HN 0.716 nan 8.190 nan 0.000 0.450 545 W N 0.301 121.578 121.300 -0.038 0.000 2.354 545 W HA -0.214 4.441 4.660 -0.009 0.000 0.315 545 W C 2.206 178.690 176.519 -0.058 0.000 1.206 545 W CA 1.850 59.158 57.345 -0.062 0.000 1.290 545 W CB -0.364 29.042 29.460 -0.091 0.000 1.152 545 W HN 0.193 nan 8.180 nan 0.000 0.489 546 L N 0.864 122.160 121.223 0.121 0.000 2.017 546 L HA -0.196 4.138 4.340 -0.009 0.000 0.208 546 L C 2.551 179.201 176.870 -0.366 0.000 1.073 546 L CA 2.665 57.396 54.840 -0.182 0.000 0.745 546 L CB -1.362 40.746 42.059 0.082 0.000 0.894 546 L HN -0.058 nan 8.230 nan 0.000 0.432 547 S N -1.393 114.235 115.700 -0.120 0.000 2.374 547 S HA -0.296 4.168 4.470 -0.009 0.000 0.227 547 S C 1.872 176.504 174.600 0.054 0.000 1.037 547 S CA 1.857 60.045 58.200 -0.020 0.000 1.024 547 S CB -0.769 62.440 63.200 0.014 0.000 0.861 547 S HN 0.638 nan 8.310 nan 0.000 0.456 548 Y N 2.394 122.654 120.300 -0.067 0.000 2.163 548 Y HA -0.117 4.427 4.550 -0.009 0.000 0.288 548 Y C 2.169 177.673 175.900 -0.659 0.000 1.136 548 Y CA 1.466 59.307 58.100 -0.431 0.000 1.147 548 Y CB -0.173 37.959 38.460 -0.547 0.000 0.987 548 Y HN -0.029 nan 8.280 nan 0.000 0.509 549 K N -0.094 119.748 120.400 -0.930 0.000 2.032 549 K HA -0.141 4.174 4.320 -0.009 0.000 0.209 549 K C 2.139 177.759 176.600 -1.633 0.000 1.048 549 K CA 1.595 57.006 56.287 -1.459 0.000 0.927 549 K CB -0.935 30.279 32.500 -2.144 0.000 0.712 549 K HN 0.317 nan 8.250 nan 0.000 0.441 550 V N 1.395 120.451 119.914 -1.429 0.000 2.244 550 V HA -0.220 3.894 4.120 -0.009 0.000 0.244 550 V C 2.513 178.219 176.094 -0.647 0.000 1.042 550 V CA 1.943 63.544 62.300 -1.164 0.000 1.006 550 V CB -0.945 30.240 31.823 -1.063 0.000 0.641 550 V HN 0.294 nan 8.190 nan 0.000 0.446 551 A N 1.046 123.579 122.820 -0.478 0.000 1.892 551 A HA -0.271 4.044 4.320 -0.009 0.000 0.218 551 A C 2.463 179.820 177.584 -0.378 0.000 1.188 551 A CA 2.764 54.623 52.037 -0.296 0.000 0.631 551 A CB -0.968 17.940 19.000 -0.153 0.000 0.822 551 A HN 0.732 nan 8.150 nan 0.000 0.447 552 S N -0.614 114.709 115.700 -0.628 0.000 2.555 552 S HA 0.316 4.780 4.470 -0.009 0.000 0.230 552 S C 1.635 176.030 174.600 -0.341 0.000 0.978 552 S CA 0.908 58.769 58.200 -0.565 0.000 0.934 552 S CB -0.282 62.363 63.200 -0.926 0.000 0.766 552 S HN 0.881 nan 8.310 nan 0.000 0.533 553 A N 0.983 123.619 122.820 -0.306 0.000 2.123 553 A HA 0.552 4.867 4.320 -0.009 0.000 0.214 553 A C 1.787 179.342 177.584 -0.048 0.000 1.152 553 A CA 0.549 52.529 52.037 -0.095 0.000 0.728 553 A CB -0.981 18.055 19.000 0.061 0.000 0.814 553 A HN 1.522 nan 8.150 nan 0.000 0.464 554 G N -0.991 107.756 108.800 -0.089 0.000 2.131 554 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.223 554 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.223 554 G C 0.027 174.929 174.900 0.003 0.000 0.990 554 G CA 0.092 45.170 45.100 -0.037 0.000 0.671 554 G HN 0.428 nan 8.290 nan 0.000 0.521 555 I N 1.670 122.238 120.570 -0.003 0.000 2.441 555 I HA 0.339 4.504 4.170 -0.009 0.000 0.287 555 I C 1.079 177.237 176.117 0.069 0.000 1.049 555 I CA -0.207 61.127 61.300 0.058 0.000 1.381 555 I CB 1.413 39.457 38.000 0.074 0.000 1.409 555 I HN 0.109 nan 8.210 nan 0.000 0.523 556 S N 3.785 119.546 115.700 0.101 0.000 2.603 556 S HA 0.045 4.509 4.470 -0.009 0.000 0.268 556 S C 0.828 175.542 174.600 0.189 0.000 1.317 556 S CA -0.364 57.913 58.200 0.129 0.000 1.012 556 S CB 0.573 63.837 63.200 0.106 0.000 0.926 556 S HN 0.571 nan 8.310 nan 0.000 0.539 557 Y N 2.351 122.713 120.300 0.102 0.000 2.193 557 Y HA -0.101 4.444 4.550 -0.009 0.000 0.285 557 Y C 1.694 177.670 175.900 0.127 0.000 1.166 557 Y CA 1.789 59.977 58.100 0.146 0.000 1.181 557 Y CB 0.108 38.641 38.460 0.121 0.000 0.976 557 Y HN 0.441 nan 8.280 nan 0.000 0.520 558 K N 0.458 120.782 120.400 -0.128 0.000 2.404 558 K HA 0.006 4.320 4.320 -0.009 0.000 0.194 558 K C -0.270 176.247 176.600 -0.138 0.000 1.023 558 K CA 0.416 56.548 56.287 -0.258 0.000 1.094 558 K CB -0.173 32.252 32.500 -0.125 0.000 0.841 558 K HN 0.321 nan 8.250 nan 0.000 0.523 559 D N 1.505 121.899 120.400 -0.010 0.000 2.422 559 D HA 0.046 4.680 4.640 -0.009 0.000 0.227 559 D C 0.482 176.850 176.300 0.112 0.000 1.190 559 D CA -0.112 53.923 54.000 0.059 0.000 0.905 559 D CB 0.534 41.403 40.800 0.114 0.000 1.034 559 D HN -0.198 nan 8.370 nan 0.000 0.507 560 R N 2.987 123.463 120.500 -0.039 0.000 2.356 560 R HA 0.067 4.402 4.340 -0.009 0.000 0.234 560 R C 0.810 176.951 176.300 -0.265 0.000 0.929 560 R CA -0.170 55.784 56.100 -0.243 0.000 1.084 560 R CB 0.296 30.362 30.300 -0.389 0.000 1.105 560 R HN 0.454 nan 8.270 nan 0.000 0.515 561 E N 0.730 120.952 120.200 0.038 0.000 2.153 561 E HA -0.183 4.161 4.350 -0.009 0.000 0.194 561 E C 1.745 178.376 176.600 0.051 0.000 0.988 561 E CA 0.848 57.337 56.400 0.149 0.000 0.811 561 E CB -0.147 29.653 29.700 0.167 0.000 0.746 561 E HN 0.527 nan 8.360 nan 0.000 0.466 562 W N -0.344 120.979 121.300 0.039 0.000 2.421 562 W HA -0.133 4.521 4.660 -0.010 0.000 0.270 562 W C 1.442 177.919 176.519 -0.069 0.000 1.233 562 W CA 0.368 57.740 57.345 0.046 0.000 1.226 562 W CB -1.424 28.195 29.460 0.265 0.000 1.121 562 W HN -0.018 nan 8.180 nan 0.000 0.579 563 C N 0.702 119.332 119.300 -1.117 0.000 2.449 563 C HA -0.082 4.372 4.460 -0.009 0.000 0.283 563 C C 1.852 176.206 174.990 -1.060 0.000 1.453 563 C CA 0.715 58.922 59.018 -1.352 0.000 1.779 563 C CB -1.832 24.776 27.740 -1.887 0.000 1.779 563 C HN 0.307 nan 8.230 nan 0.000 0.546 564 F N -0.890 118.959 119.950 -0.168 0.000 2.817 564 F HA 0.136 4.657 4.527 -0.009 0.000 0.333 564 F C 1.914 177.672 175.800 -0.071 0.000 1.085 564 F CA 0.360 58.286 58.000 -0.123 0.000 1.170 564 F CB -0.821 38.091 39.000 -0.147 0.000 1.066 564 F HN 0.065 nan 8.300 nan 0.000 0.564 565 T N -1.993 112.603 114.554 0.071 0.000 3.145 565 T HA 0.422 4.767 4.350 -0.009 0.000 0.255 565 T C 1.047 175.739 174.700 -0.013 0.000 1.039 565 T CA 0.026 62.152 62.100 0.044 0.000 0.928 565 T CB -0.295 68.606 68.868 0.055 0.000 1.029 565 T HN 0.114 nan 8.240 nan 0.000 0.554 566 G N 1.882 110.668 108.800 -0.022 0.000 2.606 566 G HA2 0.444 4.398 3.960 -0.009 0.000 0.252 566 G HA3 0.444 4.398 3.960 -0.009 0.000 0.252 566 G C -0.018 174.861 174.900 -0.035 0.000 1.206 566 G CA -0.858 44.209 45.100 -0.055 0.000 0.861 566 G HN 0.705 nan 8.290 nan 0.000 0.561 567 E N -0.006 120.168 120.200 -0.042 0.000 2.425 567 E HA 0.113 4.458 4.350 -0.009 0.000 0.258 567 E C 1.326 177.918 176.600 -0.012 0.000 1.151 567 E CA -0.529 55.857 56.400 -0.024 0.000 0.958 567 E CB 1.100 30.787 29.700 -0.022 0.000 0.968 567 E HN 0.468 nan 8.360 nan 0.000 0.451 568 R N 0.453 120.947 120.500 -0.010 0.000 2.117 568 R HA -0.174 4.160 4.340 -0.009 0.000 0.243 568 R C 1.300 177.596 176.300 -0.008 0.000 1.143 568 R CA 1.836 57.931 56.100 -0.009 0.000 0.968 568 R CB -0.165 30.130 30.300 -0.008 0.000 0.863 568 R HN 0.532 nan 8.270 nan 0.000 0.444 569 N N 0.348 119.046 118.700 -0.004 0.000 2.494 569 N HA -0.068 4.666 4.740 -0.009 0.000 0.182 569 N C 0.363 175.871 175.510 -0.004 0.000 1.076 569 N CA 0.643 53.692 53.050 -0.002 0.000 0.908 569 N CB -0.070 38.420 38.487 0.006 0.000 0.967 569 N HN 0.195 nan 8.380 nan 0.000 0.449 570 N N 0.609 119.309 118.700 0.001 0.000 2.461 570 N HA -0.053 4.681 4.740 -0.009 0.000 0.188 570 N C 0.182 175.679 175.510 -0.022 0.000 1.134 570 N CA 0.098 53.152 53.050 0.006 0.000 0.878 570 N CB -0.094 38.414 38.487 0.036 0.000 0.972 570 N HN 0.263 nan 8.380 nan 0.000 0.456 571 Q N 1.306 121.088 119.800 -0.030 0.000 2.263 571 Q HA 0.031 4.366 4.340 -0.009 0.000 0.289 571 Q C -0.428 175.522 176.000 -0.083 0.000 1.061 571 Q CA 0.274 56.053 55.803 -0.040 0.000 0.927 571 Q CB 0.201 28.921 28.738 -0.030 0.000 1.154 571 Q HN 0.064 nan 8.270 nan 0.000 0.378 572 I N 5.479 125.995 120.570 -0.089 0.000 2.395 572 I HA 0.189 4.353 4.170 -0.009 0.000 0.289 572 I C -0.259 175.809 176.117 -0.081 0.000 1.023 572 I CA -0.501 60.709 61.300 -0.151 0.000 1.350 572 I CB 0.441 38.369 38.000 -0.119 0.000 1.409 572 I HN 0.616 nan 8.210 nan 0.000 0.507 573 L N 6.187 127.357 121.223 -0.088 0.000 2.329 573 L HA 0.464 4.798 4.340 -0.009 0.000 0.279 573 L C 0.100 176.968 176.870 -0.004 0.000 1.014 573 L CA -0.199 54.622 54.840 -0.032 0.000 0.814 573 L CB 1.443 43.485 42.059 -0.027 0.000 1.257 573 L HN 0.588 nan 8.230 nan 0.000 0.424 574 E N 3.069 123.283 120.200 0.022 0.000 2.241 574 E HA 0.267 4.611 4.350 -0.009 0.000 0.263 574 E C -0.764 175.859 176.600 0.039 0.000 0.882 574 E CA -0.403 56.023 56.400 0.043 0.000 0.769 574 E CB 1.034 30.771 29.700 0.063 0.000 1.185 574 E HN 0.552 nan 8.360 nan 0.000 0.415 575 E N 3.496 123.719 120.200 0.038 0.000 2.476 575 E HA -0.263 4.081 4.350 -0.009 0.000 0.251 575 E C -0.485 176.130 176.600 0.025 0.000 1.130 575 E CA 1.087 57.506 56.400 0.032 0.000 0.736 575 E CB -1.487 28.232 29.700 0.033 0.000 1.298 575 E HN 0.864 nan 8.360 nan 0.000 0.400 576 N N -2.405 116.308 118.700 0.021 0.000 2.878 576 N HA -0.227 4.508 4.740 -0.009 0.000 0.247 576 N C 0.065 175.583 175.510 0.013 0.000 1.021 576 N CA 1.816 54.874 53.050 0.015 0.000 0.873 576 N CB -1.141 37.355 38.487 0.015 0.000 1.128 576 N HN 0.395 nan 8.380 nan 0.000 0.571 577 M N 0.699 120.309 119.600 0.017 0.000 2.528 577 M HA 0.252 4.727 4.480 -0.009 0.000 0.321 577 M C 0.169 176.477 176.300 0.013 0.000 1.153 577 M CA -0.506 54.805 55.300 0.018 0.000 0.951 577 M CB 2.169 34.786 32.600 0.029 0.000 1.705 577 M HN -0.106 nan 8.290 nan 0.000 0.451 578 E N 1.694 121.897 120.200 0.005 0.000 2.415 578 E HA 0.109 4.453 4.350 -0.009 0.000 0.260 578 E C -0.833 175.769 176.600 0.003 0.000 1.016 578 E CA -0.138 56.258 56.400 -0.006 0.000 0.924 578 E CB 0.694 30.383 29.700 -0.018 0.000 0.961 578 E HN 0.329 nan 8.360 nan 0.000 0.459 579 V N 5.076 124.992 119.914 0.004 0.000 2.479 579 V HA -0.026 4.088 4.120 -0.009 0.000 0.281 579 V C 0.535 176.619 176.094 -0.018 0.000 1.031 579 V CA 0.233 62.547 62.300 0.023 0.000 1.038 579 V CB 0.542 32.389 31.823 0.040 0.000 0.981 579 V HN 0.565 nan 8.190 nan 0.000 0.478 580 E N 4.261 124.443 120.200 -0.030 0.000 2.204 580 E HA 0.534 4.879 4.350 -0.009 0.000 0.276 580 E C -0.914 175.570 176.600 -0.192 0.000 0.974 580 E CA -0.691 55.563 56.400 -0.244 0.000 0.815 580 E CB 2.726 32.133 29.700 -0.488 0.000 1.119 580 E HN 0.420 nan 8.360 nan 0.000 0.393 581 I N 1.850 122.232 120.570 -0.315 0.000 2.433 581 I HA 0.232 4.397 4.170 -0.009 0.000 0.292 581 I C -0.627 175.300 176.117 -0.318 0.000 1.001 581 I CA -0.378 60.859 61.300 -0.105 0.000 1.119 581 I CB 1.180 39.220 38.000 0.068 0.000 1.289 581 I HN 0.263 nan 8.210 nan 0.000 0.438 582 W N 6.225 127.486 121.300 -0.065 0.000 2.314 582 W HA 0.318 4.973 4.660 -0.009 0.000 0.310 582 W C 0.284 176.749 176.519 -0.089 0.000 1.075 582 W CA -0.692 56.601 57.345 -0.086 0.000 1.253 582 W CB 1.800 31.224 29.460 -0.061 0.000 1.238 582 W HN 0.441 nan 8.180 nan 0.000 0.440 583 T N -0.250 114.303 114.554 -0.002 0.000 2.828 583 T HA 0.215 4.559 4.350 -0.009 0.000 0.290 583 T C 1.334 176.039 174.700 0.008 0.000 1.019 583 T CA -0.358 61.720 62.100 -0.036 0.000 1.031 583 T CB 1.514 70.299 68.868 -0.138 0.000 1.001 583 T HN 0.415 nan 8.240 nan 0.000 0.531 584 R N 0.229 120.723 120.500 -0.011 0.000 2.261 584 R HA -0.105 4.229 4.340 -0.009 0.000 0.236 584 R C 1.044 177.339 176.300 -0.009 0.000 1.141 584 R CA 1.431 57.526 56.100 -0.008 0.000 1.001 584 R CB -0.146 30.140 30.300 -0.024 0.000 0.866 584 R HN 0.718 nan 8.270 nan 0.000 0.468 585 E N -1.275 118.912 120.200 -0.021 0.000 2.451 585 E HA 0.149 4.494 4.350 -0.009 0.000 0.194 585 E C 0.612 177.205 176.600 -0.011 0.000 1.027 585 E CA 0.384 56.772 56.400 -0.021 0.000 0.914 585 E CB 1.108 30.786 29.700 -0.036 0.000 1.054 585 E HN 0.386 nan 8.360 nan 0.000 0.461 586 G N 0.884 109.693 108.800 0.016 0.000 2.155 586 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.257 586 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.257 586 G C 0.022 174.949 174.900 0.045 0.000 0.983 586 G CA 0.078 45.212 45.100 0.056 0.000 0.676 586 G HN 0.333 nan 8.290 nan 0.000 0.528 587 E N 0.135 120.311 120.200 -0.041 0.000 2.313 587 E HA 0.389 4.734 4.350 -0.009 0.000 0.272 587 E C 0.130 176.569 176.600 -0.269 0.000 1.038 587 E CA -0.507 55.810 56.400 -0.139 0.000 0.863 587 E CB 0.880 30.462 29.700 -0.197 0.000 1.060 587 E HN 0.188 nan 8.360 nan 0.000 0.402 588 K N 3.765 123.935 120.400 -0.383 0.000 2.293 588 K HA 0.223 4.538 4.320 -0.009 0.000 0.267 588 K C -1.007 175.232 176.600 -0.603 0.000 1.010 588 K CA -0.401 55.443 56.287 -0.738 0.000 0.875 588 K CB 0.547 32.599 32.500 -0.748 0.000 1.106 588 K HN 0.337 nan 8.250 nan 0.000 0.450 589 K N 3.441 123.437 120.400 -0.672 0.000 2.426 589 K HA 0.355 4.670 4.320 -0.009 0.000 0.251 589 K C -0.754 175.621 176.600 -0.375 0.000 0.941 589 K CA -1.070 54.879 56.287 -0.564 0.000 0.808 589 K CB 2.129 34.034 32.500 -0.992 0.000 1.265 589 K HN 0.401 nan 8.250 nan 0.000 0.432 590 K N 1.760 122.044 120.400 -0.194 0.000 2.276 590 K HA 0.174 4.489 4.320 -0.009 0.000 0.283 590 K C -0.004 176.653 176.600 0.095 0.000 1.044 590 K CA -0.832 55.411 56.287 -0.072 0.000 0.944 590 K CB 0.716 33.179 32.500 -0.062 0.000 1.012 590 K HN 0.353 nan 8.250 nan 0.000 0.472 591 L N 4.065 125.326 121.223 0.064 0.000 2.485 591 L HA 0.047 4.381 4.340 -0.009 0.000 0.279 591 L C 0.155 177.032 176.870 0.012 0.000 1.124 591 L CA 0.920 55.787 54.840 0.044 0.000 0.888 591 L CB -0.288 41.770 42.059 -0.002 0.000 1.217 591 L HN 0.555 nan 8.230 nan 0.000 0.464 592 R N 6.514 127.014 120.500 -0.001 0.000 2.818 592 R HA 0.367 4.702 4.340 -0.009 0.000 0.258 592 R C -2.801 173.497 176.300 -0.004 0.000 1.797 592 R CA -1.333 54.771 56.100 0.006 0.000 1.532 592 R CB 1.015 31.327 30.300 0.019 0.000 1.413 592 R HN 0.386 nan 8.270 nan 0.000 0.622 593 P HA 0.080 nan 4.420 nan 0.000 0.277 593 P C -0.193 177.215 177.300 0.180 0.000 1.240 593 P CA -0.285 62.902 63.100 0.145 0.000 0.798 593 P CB 1.349 33.286 31.700 0.396 0.000 0.979 594 K N 1.424 121.920 120.400 0.159 0.000 2.209 594 K HA -0.049 4.265 4.320 -0.009 0.000 0.204 594 K C -0.017 176.322 176.600 -0.434 0.000 1.048 594 K CA 1.166 57.267 56.287 -0.310 0.000 0.940 594 K CB 0.147 32.162 32.500 -0.808 0.000 0.729 594 K HN 0.531 nan 8.250 nan 0.000 0.451 595 W N 0.989 122.499 121.300 0.351 0.000 2.739 595 W HA 0.343 4.997 4.660 -0.009 0.000 0.331 595 W C -1.022 175.772 176.519 0.459 0.000 1.049 595 W CA -0.884 56.670 57.345 0.348 0.000 1.234 595 W CB 0.781 30.320 29.460 0.132 0.000 1.404 595 W HN -0.168 nan 8.180 nan 0.000 0.477 596 L N 3.396 124.997 121.223 0.630 0.000 2.264 596 L HA 0.299 4.633 4.340 -0.009 0.000 0.289 596 L C -0.019 177.079 176.870 0.379 0.000 1.044 596 L CA 0.073 55.214 54.840 0.501 0.000 0.807 596 L CB 0.932 43.210 42.059 0.366 0.000 1.192 596 L HN 0.237 nan 8.230 nan 0.000 0.425 597 D N 2.523 123.083 120.400 0.266 0.000 2.473 597 D HA 0.294 4.928 4.640 -0.009 0.000 0.253 597 D C 0.614 176.650 176.300 -0.440 0.000 1.233 597 D CA -0.394 53.566 54.000 -0.067 0.000 0.908 597 D CB 2.211 43.061 40.800 0.084 0.000 1.170 597 D HN 0.555 nan 8.370 nan 0.000 0.558 598 A N 4.079 126.525 122.820 -0.622 0.000 2.194 598 A HA -0.178 4.137 4.320 -0.009 0.000 0.220 598 A C 1.895 179.011 177.584 -0.780 0.000 1.162 598 A CA 1.111 52.488 52.037 -1.100 0.000 0.674 598 A CB -0.154 18.519 19.000 -0.546 0.000 0.789 598 A HN 0.591 nan 8.150 nan 0.000 0.470 599 R N -0.670 119.538 120.500 -0.487 0.000 2.193 599 R HA -0.035 4.300 4.340 -0.009 0.000 0.213 599 R C 1.697 177.820 176.300 -0.294 0.000 1.055 599 R CA 1.263 57.173 56.100 -0.318 0.000 0.995 599 R CB -0.278 29.889 30.300 -0.221 0.000 0.893 599 R HN 0.572 nan 8.270 nan 0.000 0.459 600 V N -1.662 118.018 119.914 -0.391 0.000 3.623 600 V HA 0.046 4.160 4.120 -0.009 0.000 0.271 600 V C 0.924 176.936 176.094 -0.137 0.000 1.248 600 V CA 0.590 62.670 62.300 -0.367 0.000 1.156 600 V CB -0.744 30.573 31.823 -0.844 0.000 0.870 600 V HN 0.457 nan 8.190 nan 0.000 0.453 601 Y N -2.555 117.697 120.300 -0.079 0.000 2.563 601 Y HA 0.780 5.324 4.550 -0.009 0.000 0.273 601 Y C 1.957 177.872 175.900 0.024 0.000 1.034 601 Y CA 0.277 58.392 58.100 0.025 0.000 1.217 601 Y CB -0.199 38.304 38.460 0.071 0.000 1.380 601 Y HN 0.043 nan 8.280 nan 0.000 0.568 602 A N 1.266 124.066 122.820 -0.034 0.000 1.841 602 A HA -0.118 4.196 4.320 -0.009 0.000 0.214 602 A C 0.541 178.159 177.584 0.056 0.000 1.195 602 A CA 1.547 53.605 52.037 0.036 0.000 0.611 602 A CB -0.815 18.127 19.000 -0.097 0.000 0.835 602 A HN 0.543 nan 8.150 nan 0.000 0.443 603 D N -0.683 119.727 120.400 0.016 0.000 2.351 603 D HA 0.257 4.892 4.640 -0.009 0.000 0.251 603 D C -1.397 174.939 176.300 0.061 0.000 1.137 603 D CA -1.741 52.277 54.000 0.029 0.000 0.879 603 D CB 1.104 41.909 40.800 0.008 0.000 1.181 603 D HN 0.020 nan 8.370 nan 0.000 0.448 604 P HA -0.203 nan 4.420 nan 0.000 0.216 604 P C 1.588 178.935 177.300 0.078 0.000 1.150 604 P CA 1.281 64.427 63.100 0.076 0.000 0.837 604 P CB 0.085 31.821 31.700 0.059 0.000 0.786 605 M N -0.624 119.012 119.600 0.060 0.000 2.117 605 M HA -0.126 4.348 4.480 -0.009 0.000 0.262 605 M C 2.318 178.665 176.300 0.078 0.000 1.065 605 M CA 2.104 57.441 55.300 0.061 0.000 1.114 605 M CB -0.932 31.694 32.600 0.043 0.000 1.361 605 M HN -0.073 nan 8.290 nan 0.000 0.408 606 A N 0.319 123.180 122.820 0.068 0.000 1.908 606 A HA -0.195 4.120 4.320 -0.009 0.000 0.218 606 A C 2.049 179.721 177.584 0.145 0.000 1.181 606 A CA 1.420 53.501 52.037 0.073 0.000 0.627 606 A CB -0.854 18.156 19.000 0.017 0.000 0.818 606 A HN 0.436 nan 8.150 nan 0.000 0.445 607 L N -0.301 121.022 121.223 0.168 0.000 2.046 607 L HA -0.149 4.186 4.340 -0.009 0.000 0.208 607 L C 2.125 179.135 176.870 0.233 0.000 1.077 607 L CA 2.036 57.026 54.840 0.250 0.000 0.747 607 L CB -0.520 41.673 42.059 0.223 0.000 0.896 607 L HN 0.204 nan 8.230 nan 0.000 0.432 608 K N -0.256 120.242 120.400 0.164 0.000 2.057 608 K HA -0.148 4.166 4.320 -0.009 0.000 0.207 608 K C 1.870 178.565 176.600 0.158 0.000 1.049 608 K CA 1.444 57.814 56.287 0.139 0.000 0.931 608 K CB -0.723 31.837 32.500 0.101 0.000 0.714 608 K HN 0.395 nan 8.250 nan 0.000 0.440 609 D N 0.374 120.877 120.400 0.173 0.000 2.104 609 D HA -0.157 4.478 4.640 -0.009 0.000 0.194 609 D C 1.739 178.211 176.300 0.286 0.000 0.994 609 D CA 0.843 54.959 54.000 0.194 0.000 0.830 609 D CB -0.280 40.619 40.800 0.164 0.000 0.959 609 D HN 0.070 nan 8.370 nan 0.000 0.452 610 F N 1.688 121.711 119.950 0.123 0.000 2.234 610 F HA -0.047 4.474 4.527 -0.009 0.000 0.299 610 F C 2.039 177.945 175.800 0.178 0.000 1.087 610 F CA 1.044 59.132 58.000 0.147 0.000 1.340 610 F CB -0.004 39.066 39.000 0.116 0.000 1.031 610 F HN -0.173 nan 8.300 nan 0.000 0.500 611 K N 0.112 120.574 120.400 0.104 0.000 2.057 611 K HA -0.169 4.145 4.320 -0.009 0.000 0.206 611 K C 2.029 178.646 176.600 0.028 0.000 1.050 611 K CA 1.643 57.936 56.287 0.011 0.000 0.935 611 K CB -0.266 32.287 32.500 0.088 0.000 0.715 611 K HN 0.299 nan 8.250 nan 0.000 0.439 612 E N -0.051 120.206 120.200 0.095 0.000 2.118 612 E HA -0.220 4.124 4.350 -0.009 0.000 0.195 612 E C 1.806 178.458 176.600 0.087 0.000 0.992 612 E CA 1.176 57.633 56.400 0.096 0.000 0.804 612 E CB -0.118 29.658 29.700 0.127 0.000 0.741 612 E HN 0.237 nan 8.360 nan 0.000 0.458 613 F N 1.157 121.085 119.950 -0.037 0.000 2.084 613 F HA -0.125 4.397 4.527 -0.009 0.000 0.296 613 F C 2.250 177.931 175.800 -0.199 0.000 1.111 613 F CA 1.472 59.436 58.000 -0.060 0.000 1.224 613 F CB -0.337 38.698 39.000 0.059 0.000 0.991 613 F HN -0.068 nan 8.300 nan 0.000 0.471 614 A N -0.728 121.941 122.820 -0.251 0.000 1.978 614 A HA -0.169 4.145 4.320 -0.009 0.000 0.220 614 A C 2.291 179.805 177.584 -0.117 0.000 1.170 614 A CA 1.943 53.748 52.037 -0.387 0.000 0.636 614 A CB -1.210 17.486 19.000 -0.506 0.000 0.810 614 A HN 0.430 nan 8.150 nan 0.000 0.448 615 S N -1.884 113.774 115.700 -0.070 0.000 2.447 615 S HA 0.241 4.706 4.470 -0.009 0.000 0.233 615 S C 1.524 176.089 174.600 -0.059 0.000 1.006 615 S CA 1.196 59.391 58.200 -0.009 0.000 0.957 615 S CB -0.143 63.073 63.200 0.026 0.000 0.773 615 S HN 1.676 nan 8.310 nan 0.000 0.507 616 G N 0.879 109.587 108.800 -0.153 0.000 2.144 616 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.218 616 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.218 616 G C 0.691 175.516 174.900 -0.124 0.000 0.988 616 G CA 0.057 45.050 45.100 -0.178 0.000 0.659 616 G HN 0.429 nan 8.290 nan 0.000 0.522 617 R N -0.318 120.134 120.500 -0.079 0.000 2.317 617 R HA 0.212 4.547 4.340 -0.009 0.000 0.208 617 R C 1.079 177.394 176.300 0.025 0.000 0.914 617 R CA 0.512 56.605 56.100 -0.012 0.000 1.060 617 R CB 0.255 30.566 30.300 0.019 0.000 1.015 617 R HN 0.366 nan 8.270 nan 0.000 0.498 618 K N 0.000 120.406 120.400 0.011 0.000 2.780 618 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 618 K CA 0.000 56.364 56.287 0.129 0.000 0.838 618 K CB 0.000 32.688 32.500 0.314 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543