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 3of1_1_A DATA FIRST_RESID 171 DATA SEQUENCE QLQRLEKSIR NNFLFNKLDS DSKRLVINCL EEKSVPKGAT IIKQGDQGDY DATA SEQUENCE FYVVEKGTVD FYVNDNKVNS SGPGSSFGEL ALMYNSPRAA TVVATSDCLL DATA SEQUENCE WALDRLTFRK ILLGSSFKKR LMYDDLLKSM PVLKSLTTYD RAKLADALDT DATA SEQUENCE KIYQPGETII REGDQGENFY LIEYGAVDVS KKGQGVINKL KDHDYFGEVA DATA SEQUENCE LLNDLPRQAT VTATKRTKVA TLGKSGFQRL LGPAVDVLKL NDPTRH 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 171 Q HA 0.000 nan 4.340 nan 0.000 0.214 171 Q C 0.000 176.016 176.000 0.026 0.000 1.003 171 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 171 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 172 L N -1.059 120.159 121.223 -0.009 0.000 2.640 172 L HA 0.661 5.001 4.340 0.001 0.000 0.230 172 L C 2.168 179.005 176.870 -0.054 0.000 1.123 172 L CA 2.155 56.962 54.840 -0.056 0.000 0.900 172 L CB -1.183 40.844 42.059 -0.054 0.000 1.146 172 L HN 1.575 nan 8.230 nan 0.000 0.484 173 Q N -0.284 119.508 119.800 -0.013 0.000 2.250 173 Q HA 0.056 4.396 4.340 0.001 0.000 0.200 173 Q C 2.526 178.537 176.000 0.019 0.000 0.941 173 Q CA 1.978 57.780 55.803 -0.001 0.000 0.872 173 Q CB -0.813 27.935 28.738 0.017 0.000 0.965 173 Q HN 0.842 nan 8.270 nan 0.000 0.480 174 R N 0.185 120.723 120.500 0.064 0.000 2.096 174 R HA 0.138 4.479 4.340 0.001 0.000 0.235 174 R C 2.332 178.668 176.300 0.059 0.000 1.127 174 R CA 1.616 57.812 56.100 0.161 0.000 0.968 174 R CB -1.098 29.411 30.300 0.349 0.000 0.861 174 R HN 0.491 nan 8.270 nan 0.000 0.440 175 L N 0.609 121.721 121.223 -0.185 0.000 2.072 175 L HA 0.006 4.346 4.340 0.001 0.000 0.205 175 L C 2.409 179.114 176.870 -0.276 0.000 1.079 175 L CA 2.055 56.608 54.840 -0.478 0.000 0.752 175 L CB -0.335 41.434 42.059 -0.483 0.000 0.906 175 L HN 0.509 nan 8.230 nan 0.000 0.436 176 E N -1.221 118.887 120.200 -0.154 0.000 2.274 176 E HA -0.198 4.153 4.350 0.001 0.000 0.194 176 E C 2.065 178.637 176.600 -0.047 0.000 0.996 176 E CA 0.471 56.810 56.400 -0.102 0.000 0.840 176 E CB 0.147 29.803 29.700 -0.072 0.000 0.772 176 E HN 0.288 nan 8.360 nan 0.000 0.491 177 K N 0.186 120.577 120.400 -0.016 0.000 2.044 177 K HA -0.103 4.218 4.320 0.001 0.000 0.204 177 K C 2.282 178.922 176.600 0.068 0.000 1.049 177 K CA 1.068 57.377 56.287 0.037 0.000 0.945 177 K CB -0.141 32.399 32.500 0.067 0.000 0.724 177 K HN -0.037 nan 8.250 nan 0.000 0.440 178 S N 1.053 116.796 115.700 0.071 0.000 2.393 178 S HA -0.211 4.259 4.470 0.001 0.000 0.234 178 S C 1.914 176.590 174.600 0.126 0.000 1.064 178 S CA 1.776 60.048 58.200 0.121 0.000 1.088 178 S CB -0.302 62.848 63.200 -0.082 0.000 0.939 178 S HN 0.362 nan 8.310 nan 0.000 0.448 179 I N 0.944 121.545 120.570 0.052 0.000 2.333 179 I HA -0.047 4.123 4.170 0.001 0.000 0.246 179 I C 3.141 179.323 176.117 0.107 0.000 1.106 179 I CA 1.111 62.477 61.300 0.109 0.000 1.411 179 I CB -0.511 37.459 38.000 -0.050 0.000 1.082 179 I HN 0.409 nan 8.210 nan 0.000 0.420 180 R N 0.589 121.124 120.500 0.060 0.000 2.189 180 R HA -0.040 4.301 4.340 0.001 0.000 0.223 180 R C 1.511 177.856 176.300 0.074 0.000 1.092 180 R CA 1.452 57.585 56.100 0.054 0.000 0.989 180 R CB -1.295 29.026 30.300 0.035 0.000 0.876 180 R HN 0.439 nan 8.270 nan 0.000 0.457 181 N N 0.091 118.847 118.700 0.093 0.000 2.230 181 N HA 0.010 4.750 4.740 0.001 0.000 0.202 181 N C -0.758 174.827 175.510 0.126 0.000 1.119 181 N CA -0.059 53.054 53.050 0.106 0.000 0.851 181 N CB 0.326 38.879 38.487 0.110 0.000 0.990 181 N HN 0.509 nan 8.380 nan 0.000 0.497 182 N N 0.452 119.218 118.700 0.109 0.000 2.392 182 N HA 0.104 4.845 4.740 0.001 0.000 0.283 182 N C 0.967 176.447 175.510 -0.050 0.000 1.003 182 N CA -0.653 52.421 53.050 0.040 0.000 0.892 182 N CB 0.786 39.258 38.487 -0.026 0.000 1.193 182 N HN -0.071 nan 8.380 nan 0.000 0.487 183 F N 3.031 122.966 119.950 -0.026 0.000 2.161 183 F HA -0.032 4.495 4.527 0.001 0.000 0.300 183 F C 0.907 176.637 175.800 -0.116 0.000 1.089 183 F CA 0.800 58.771 58.000 -0.048 0.000 1.282 183 F CB -0.457 38.519 39.000 -0.039 0.000 1.010 183 F HN 0.369 nan 8.300 nan 0.000 0.485 184 L N -0.929 119.462 121.223 -1.387 0.000 2.027 184 L HA -0.119 4.222 4.340 0.001 0.000 0.206 184 L C 2.334 178.902 176.870 -0.502 0.000 1.074 184 L CA 1.130 55.298 54.840 -1.120 0.000 0.745 184 L CB -0.896 40.310 42.059 -1.422 0.000 0.898 184 L HN 0.076 nan 8.230 nan 0.000 0.433 185 F N 0.414 120.202 119.950 -0.270 0.000 2.219 185 F HA -0.065 4.463 4.527 0.001 0.000 0.294 185 F C 2.321 178.057 175.800 -0.106 0.000 1.086 185 F CA 0.783 58.693 58.000 -0.151 0.000 1.330 185 F CB -1.432 37.505 39.000 -0.106 0.000 1.047 185 F HN 0.287 nan 8.300 nan 0.000 0.495 186 N N 0.308 119.071 118.700 0.106 0.000 2.513 186 N HA -0.196 4.544 4.740 0.001 0.000 0.187 186 N C 1.573 177.104 175.510 0.035 0.000 1.056 186 N CA 1.013 54.100 53.050 0.063 0.000 0.907 186 N CB -0.263 38.258 38.487 0.057 0.000 0.954 186 N HN 0.233 nan 8.380 nan 0.000 0.445 187 K N 0.243 120.656 120.400 0.022 0.000 2.354 187 K HA 0.167 4.488 4.320 0.001 0.000 0.194 187 K C -0.020 176.574 176.600 -0.011 0.000 1.038 187 K CA -0.202 56.084 56.287 -0.001 0.000 1.052 187 K CB 0.293 32.779 32.500 -0.022 0.000 0.861 187 K HN 0.207 nan 8.250 nan 0.000 0.535 188 L N 2.937 124.163 121.223 0.005 0.000 2.418 188 L HA 0.097 4.437 4.340 0.001 0.000 0.265 188 L C -0.033 176.825 176.870 -0.021 0.000 1.143 188 L CA -0.734 54.100 54.840 -0.010 0.000 0.809 188 L CB 0.491 42.555 42.059 0.008 0.000 1.124 188 L HN 0.214 nan 8.230 nan 0.000 0.456 189 D N -0.569 119.813 120.400 -0.030 0.000 2.399 189 D HA 0.001 4.642 4.640 0.001 0.000 0.241 189 D C 0.894 177.170 176.300 -0.041 0.000 1.133 189 D CA -0.350 53.631 54.000 -0.032 0.000 0.890 189 D CB 0.678 41.459 40.800 -0.032 0.000 1.201 189 D HN 0.510 nan 8.370 nan 0.000 0.432 190 S N 0.823 116.499 115.700 -0.039 0.000 2.493 190 S HA -0.201 4.270 4.470 0.001 0.000 0.243 190 S C 1.027 175.593 174.600 -0.056 0.000 0.991 190 S CA 0.821 58.991 58.200 -0.049 0.000 0.957 190 S CB -0.254 62.921 63.200 -0.043 0.000 0.756 190 S HN 0.510 nan 8.310 nan 0.000 0.521 191 D N 1.877 122.247 120.400 -0.049 0.000 2.091 191 D HA 0.028 4.669 4.640 0.001 0.000 0.199 191 D C 2.178 178.441 176.300 -0.062 0.000 0.980 191 D CA 1.220 55.189 54.000 -0.051 0.000 0.831 191 D CB -0.417 40.359 40.800 -0.041 0.000 0.987 191 D HN 0.355 nan 8.370 nan 0.000 0.460 192 S N 0.249 115.912 115.700 -0.062 0.000 2.368 192 S HA -0.168 4.303 4.470 0.001 0.000 0.225 192 S C 2.238 176.774 174.600 -0.107 0.000 1.030 192 S CA 1.941 60.097 58.200 -0.075 0.000 0.999 192 S CB -0.429 62.734 63.200 -0.062 0.000 0.844 192 S HN 0.465 nan 8.310 nan 0.000 0.459 193 K N 1.515 121.853 120.400 -0.103 0.000 2.063 193 K HA -0.080 4.240 4.320 0.001 0.000 0.208 193 K C 2.378 178.882 176.600 -0.160 0.000 1.048 193 K CA 1.921 58.123 56.287 -0.142 0.000 0.928 193 K CB -1.705 30.736 32.500 -0.098 0.000 0.713 193 K HN 0.523 nan 8.250 nan 0.000 0.442 194 R N -0.064 120.366 120.500 -0.117 0.000 2.070 194 R HA 0.254 4.595 4.340 0.001 0.000 0.233 194 R C 2.908 179.137 176.300 -0.118 0.000 1.137 194 R CA 2.078 58.113 56.100 -0.109 0.000 0.945 194 R CB -1.869 28.384 30.300 -0.078 0.000 0.845 194 R HN 1.071 nan 8.270 nan 0.000 0.430 195 L N 0.436 121.596 121.223 -0.104 0.000 2.784 195 L HA 0.557 4.897 4.340 0.001 0.000 0.247 195 L C 2.321 179.119 176.870 -0.120 0.000 1.162 195 L CA 2.091 56.875 54.840 -0.094 0.000 0.881 195 L CB -1.591 40.424 42.059 -0.074 0.000 1.032 195 L HN 0.821 nan 8.230 nan 0.000 0.446 196 V N -3.049 116.754 119.914 -0.184 0.000 3.229 196 V HA 0.299 4.419 4.120 0.001 0.000 0.239 196 V C 2.440 178.355 176.094 -0.299 0.000 1.390 196 V CA 1.443 63.586 62.300 -0.262 0.000 1.231 196 V CB -0.142 31.416 31.823 -0.442 0.000 1.025 196 V HN 0.562 nan 8.190 nan 0.000 0.461 197 I N 1.259 121.648 120.570 -0.302 0.000 2.286 197 I HA -0.150 4.021 4.170 0.001 0.000 0.248 197 I C 2.362 178.361 176.117 -0.197 0.000 1.115 197 I CA 3.136 64.263 61.300 -0.288 0.000 1.392 197 I CB -2.286 35.558 38.000 -0.260 0.000 1.065 197 I HN 0.746 nan 8.210 nan 0.000 0.418 198 N N -0.475 118.139 118.700 -0.144 0.000 2.104 198 N HA -0.278 4.463 4.740 0.001 0.000 0.190 198 N C 1.939 177.407 175.510 -0.070 0.000 1.024 198 N CA 2.036 55.031 53.050 -0.092 0.000 0.853 198 N CB -1.237 37.207 38.487 -0.072 0.000 1.008 198 N HN 0.780 nan 8.380 nan 0.000 0.424 199 C N -0.786 118.470 119.300 -0.073 0.000 2.563 199 C HA 0.572 5.033 4.460 0.001 0.000 0.268 199 C C 1.648 176.643 174.990 0.008 0.000 1.365 199 C CA -0.458 58.548 59.018 -0.021 0.000 1.754 199 C CB -1.327 26.410 27.740 -0.005 0.000 1.932 199 C HN 0.822 nan 8.230 nan 0.000 0.536 200 L N 1.547 122.744 121.223 -0.044 0.000 2.477 200 L HA 0.583 4.924 4.340 0.001 0.000 0.272 200 L C 0.301 177.238 176.870 0.111 0.000 1.157 200 L CA 0.803 55.657 54.840 0.023 0.000 0.889 200 L CB -1.362 40.636 42.059 -0.101 0.000 1.158 200 L HN 0.552 nan 8.230 nan 0.000 0.473 201 E N 2.583 122.876 120.200 0.156 0.000 2.175 201 E HA 0.569 4.920 4.350 0.001 0.000 0.278 201 E C -0.035 176.690 176.600 0.207 0.000 0.969 201 E CA -0.186 56.303 56.400 0.147 0.000 0.796 201 E CB 0.783 30.520 29.700 0.061 0.000 1.104 201 E HN 1.054 nan 8.360 nan 0.000 0.395 202 E N -0.543 119.789 120.200 0.219 0.000 2.266 202 E HA 0.670 5.020 4.350 0.001 0.000 0.277 202 E C -0.102 176.466 176.600 -0.054 0.000 1.018 202 E CA -0.708 55.723 56.400 0.053 0.000 0.840 202 E CB 1.244 30.876 29.700 -0.113 0.000 1.082 202 E HN 0.489 nan 8.360 nan 0.000 0.395 203 K N 1.341 121.673 120.400 -0.115 0.000 2.578 203 K HA 0.589 4.910 4.320 0.001 0.000 0.250 203 K C -0.273 176.258 176.600 -0.115 0.000 0.955 203 K CA -0.185 56.049 56.287 -0.088 0.000 0.825 203 K CB 1.063 33.533 32.500 -0.049 0.000 1.151 203 K HN 0.837 nan 8.250 nan 0.000 0.432 204 S N 0.071 115.709 115.700 -0.104 0.000 2.592 204 S HA 0.829 5.300 4.470 0.001 0.000 0.271 204 S C 0.423 174.976 174.600 -0.078 0.000 1.326 204 S CA 0.149 58.288 58.200 -0.101 0.000 1.024 204 S CB 0.520 63.668 63.200 -0.086 0.000 0.921 204 S HN 2.164 nan 8.310 nan 0.000 0.527 205 V N 1.789 121.656 119.914 -0.079 0.000 2.777 205 V HA 0.773 4.894 4.120 0.001 0.000 0.306 205 V C -2.927 173.128 176.094 -0.064 0.000 1.112 205 V CA -2.140 60.118 62.300 -0.069 0.000 0.917 205 V CB 2.304 34.079 31.823 -0.079 0.000 1.018 205 V HN 0.647 nan 8.190 nan 0.000 0.426 206 P HA 0.399 nan 4.420 nan 0.000 0.275 206 P C -0.075 177.192 177.300 -0.054 0.000 1.228 206 P CA 0.170 63.240 63.100 -0.050 0.000 0.786 206 P CB 0.736 32.410 31.700 -0.043 0.000 0.927 207 K N 1.367 121.737 120.400 -0.049 0.000 2.440 207 K HA 0.279 4.600 4.320 0.001 0.000 0.275 207 K C 1.317 177.887 176.600 -0.049 0.000 1.082 207 K CA 0.475 56.732 56.287 -0.049 0.000 1.135 207 K CB -1.672 30.803 32.500 -0.041 0.000 0.864 207 K HN 0.913 nan 8.250 nan 0.000 0.479 208 G N -0.119 108.647 108.800 -0.056 0.000 2.231 208 G HA2 0.186 4.146 3.960 0.001 0.000 0.206 208 G HA3 0.186 4.146 3.960 0.001 0.000 0.206 208 G C 0.542 175.403 174.900 -0.066 0.000 0.996 208 G CA 0.249 45.315 45.100 -0.057 0.000 0.645 208 G HN 2.026 nan 8.290 nan 0.000 0.498 209 A N 1.242 124.021 122.820 -0.067 0.000 2.409 209 A HA 0.612 4.933 4.320 0.001 0.000 0.267 209 A C 0.804 178.335 177.584 -0.089 0.000 1.127 209 A CA 0.991 52.986 52.037 -0.070 0.000 0.795 209 A CB 0.123 19.085 19.000 -0.064 0.000 1.061 209 A HN 0.819 nan 8.150 nan 0.000 0.502 210 T N 4.204 118.706 114.554 -0.086 0.000 2.793 210 T HA 0.139 4.490 4.350 0.001 0.000 0.289 210 T C 1.296 175.945 174.700 -0.086 0.000 0.956 210 T CA 0.463 62.508 62.100 -0.093 0.000 1.177 210 T CB -0.161 68.662 68.868 -0.075 0.000 0.897 210 T HN 0.440 nan 8.240 nan 0.000 0.533 211 I N 3.274 123.770 120.570 -0.124 0.000 2.480 211 I HA 0.144 4.315 4.170 0.001 0.000 0.251 211 I C 0.730 176.812 176.117 -0.059 0.000 1.124 211 I CA 0.688 61.902 61.300 -0.144 0.000 1.444 211 I CB -0.059 37.789 38.000 -0.255 0.000 1.098 211 I HN 0.636 nan 8.210 nan 0.000 0.428 212 I N -2.483 118.076 120.570 -0.019 0.000 2.692 212 I HA 0.443 4.614 4.170 0.001 0.000 0.293 212 I C -0.820 175.324 176.117 0.045 0.000 1.200 212 I CA -0.874 60.473 61.300 0.079 0.000 1.036 212 I CB 1.748 39.874 38.000 0.209 0.000 1.258 212 I HN -0.192 nan 8.210 nan 0.000 0.421 213 K N 4.587 125.022 120.400 0.058 0.000 2.185 213 K HA 0.348 4.668 4.320 0.001 0.000 0.269 213 K C -0.437 176.197 176.600 0.056 0.000 0.987 213 K CA -0.675 55.633 56.287 0.036 0.000 0.865 213 K CB 1.299 33.814 32.500 0.025 0.000 1.090 213 K HN 0.881 nan 8.250 nan 0.000 0.450 214 Q N 2.078 121.907 119.800 0.048 0.000 2.263 214 Q HA 0.042 4.383 4.340 0.001 0.000 0.289 214 Q C 0.570 176.598 176.000 0.046 0.000 1.061 214 Q CA 1.643 57.479 55.803 0.055 0.000 0.927 214 Q CB 0.243 29.009 28.738 0.048 0.000 1.154 214 Q HN 0.935 nan 8.270 nan 0.000 0.378 215 G N 3.528 112.361 108.800 0.055 0.000 2.313 215 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 215 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 215 G C -0.302 174.629 174.900 0.052 0.000 1.023 215 G CA -0.068 45.060 45.100 0.046 0.000 0.626 215 G HN 0.683 nan 8.290 nan 0.000 0.503 216 D N 2.029 122.464 120.400 0.059 0.000 2.390 216 D HA 0.522 5.162 4.640 0.001 0.000 0.236 216 D C 1.102 177.445 176.300 0.071 0.000 1.189 216 D CA 1.043 55.081 54.000 0.064 0.000 0.887 216 D CB 0.244 41.090 40.800 0.076 0.000 1.198 216 D HN 0.952 nan 8.370 nan 0.000 0.444 217 Q N 0.266 120.105 119.800 0.064 0.000 2.373 217 Q HA 0.507 4.847 4.340 0.001 0.000 0.255 217 Q C 0.687 176.730 176.000 0.072 0.000 0.980 217 Q CA -0.144 55.695 55.803 0.060 0.000 0.882 217 Q CB 0.298 29.063 28.738 0.046 0.000 1.249 217 Q HN 0.587 nan 8.270 nan 0.000 0.438 218 G N 0.900 109.736 108.800 0.060 0.000 2.338 218 G HA2 0.400 4.361 3.960 0.001 0.000 0.295 218 G HA3 0.400 4.361 3.960 0.001 0.000 0.295 218 G C 0.294 175.203 174.900 0.016 0.000 1.132 218 G CA 0.277 45.413 45.100 0.060 0.000 0.922 218 G HN 0.843 nan 8.290 nan 0.000 0.427 219 D N 1.266 121.692 120.400 0.043 0.000 2.338 219 D HA 0.035 4.676 4.640 0.001 0.000 0.224 219 D C -0.177 175.944 176.300 -0.298 0.000 0.967 219 D CA 0.698 54.654 54.000 -0.074 0.000 0.896 219 D CB 0.351 41.198 40.800 0.079 0.000 1.028 219 D HN 0.423 nan 8.370 nan 0.000 0.493 220 Y N -1.055 119.197 120.300 -0.079 0.000 2.615 220 Y HA 0.446 4.997 4.550 0.001 0.000 0.341 220 Y C -1.244 174.472 175.900 -0.306 0.000 1.089 220 Y CA -1.397 56.555 58.100 -0.246 0.000 1.049 220 Y CB 2.413 40.581 38.460 -0.487 0.000 1.296 220 Y HN -0.161 nan 8.280 nan 0.000 0.470 221 F N 2.200 121.973 119.950 -0.295 0.000 2.458 221 F HA 0.642 5.170 4.527 0.001 0.000 0.336 221 F C -1.656 173.924 175.800 -0.366 0.000 1.114 221 F CA -0.852 56.962 58.000 -0.310 0.000 0.987 221 F CB 0.735 39.577 39.000 -0.264 0.000 1.130 221 F HN 0.383 nan 8.300 nan 0.000 0.458 222 Y N 4.364 124.181 120.300 -0.805 0.000 2.429 222 Y HA 0.650 5.200 4.550 0.001 0.000 0.342 222 Y C -0.841 174.478 175.900 -0.967 0.000 1.004 222 Y CA -1.224 56.387 58.100 -0.815 0.000 1.075 222 Y CB 1.995 39.882 38.460 -0.955 0.000 1.214 222 Y HN 0.274 nan 8.280 nan 0.000 0.455 223 V N 3.714 123.430 119.914 -0.331 0.000 2.483 223 V HA 0.330 4.451 4.120 0.001 0.000 0.297 223 V C -0.688 175.416 176.094 0.016 0.000 1.027 223 V CA -1.028 61.198 62.300 -0.124 0.000 0.855 223 V CB 1.754 33.636 31.823 0.100 0.000 0.995 223 V HN 0.560 nan 8.190 nan 0.000 0.424 224 V N 4.223 124.160 119.914 0.040 0.000 2.389 224 V HA 0.377 4.498 4.120 0.001 0.000 0.264 224 V C 1.227 177.351 176.094 0.049 0.000 1.049 224 V CA 0.814 63.139 62.300 0.042 0.000 0.932 224 V CB 0.584 32.481 31.823 0.124 0.000 1.011 224 V HN 1.128 nan 8.190 nan 0.000 0.475 225 E N 4.429 124.584 120.200 -0.074 0.000 2.014 225 E HA 0.171 4.522 4.350 0.001 0.000 0.190 225 E C 1.142 177.729 176.600 -0.021 0.000 0.980 225 E CA 1.539 57.912 56.400 -0.046 0.000 0.807 225 E CB -0.056 29.468 29.700 -0.292 0.000 0.770 225 E HN 0.856 nan 8.360 nan 0.000 0.451 226 K N -1.141 119.214 120.400 -0.074 0.000 2.435 226 K HA 0.733 5.054 4.320 0.001 0.000 0.251 226 K C 0.587 177.164 176.600 -0.039 0.000 0.954 226 K CA 0.063 56.325 56.287 -0.041 0.000 0.820 226 K CB 1.119 33.586 32.500 -0.056 0.000 1.292 226 K HN 1.774 nan 8.250 nan 0.000 0.436 227 G N -0.200 108.588 108.800 -0.020 0.000 2.566 227 G HA2 0.392 4.353 3.960 0.001 0.000 0.599 227 G HA3 0.392 4.353 3.960 0.001 0.000 0.599 227 G C -0.071 174.827 174.900 -0.003 0.000 1.292 227 G CA 0.500 45.587 45.100 -0.022 0.000 0.922 227 G HN 2.229 nan 8.290 nan 0.000 0.514 228 T N -2.938 111.604 114.554 -0.020 0.000 2.933 228 T HA 0.863 5.214 4.350 0.001 0.000 0.305 228 T C -0.134 174.514 174.700 -0.086 0.000 1.092 228 T CA 0.046 62.131 62.100 -0.025 0.000 1.008 228 T CB 1.584 70.439 68.868 -0.022 0.000 1.102 228 T HN 2.228 nan 8.240 nan 0.000 0.469 229 V N -0.900 118.925 119.914 -0.147 0.000 2.919 229 V HA 0.893 5.014 4.120 0.001 0.000 0.316 229 V C -1.212 174.630 176.094 -0.420 0.000 1.077 229 V CA -0.889 61.191 62.300 -0.367 0.000 0.977 229 V CB 1.885 33.302 31.823 -0.677 0.000 1.039 229 V HN 0.914 nan 8.190 nan 0.000 0.441 230 D N 1.056 121.166 120.400 -0.484 0.000 2.342 230 D HA 0.682 5.323 4.640 0.001 0.000 0.243 230 D C -1.309 174.615 176.300 -0.627 0.000 1.019 230 D CA 0.026 53.767 54.000 -0.433 0.000 0.864 230 D CB 1.939 42.557 40.800 -0.304 0.000 1.315 230 D HN 0.512 nan 8.370 nan 0.000 0.468 231 F N 1.448 121.178 119.950 -0.366 0.000 2.467 231 F HA 0.416 4.943 4.527 0.002 0.000 0.336 231 F C -0.514 175.079 175.800 -0.345 0.000 1.123 231 F CA -0.735 57.100 58.000 -0.275 0.000 0.964 231 F CB 1.131 39.981 39.000 -0.250 0.000 1.136 231 F HN 0.153 nan 8.300 nan 0.000 0.447 232 Y N 2.103 122.417 120.300 0.023 0.000 2.376 232 Y HA 0.641 5.192 4.550 0.001 0.000 0.340 232 Y C -0.551 175.343 175.900 -0.010 0.000 0.965 232 Y CA -1.189 56.904 58.100 -0.012 0.000 1.078 232 Y CB 1.918 40.353 38.460 -0.041 0.000 1.193 232 Y HN 0.212 nan 8.280 nan 0.000 0.452 233 V N 3.315 123.291 119.914 0.102 0.000 2.417 233 V HA 0.172 4.293 4.120 0.001 0.000 0.291 233 V C -0.486 175.643 176.094 0.058 0.000 1.024 233 V CA -1.557 60.772 62.300 0.048 0.000 0.861 233 V CB 1.172 32.982 31.823 -0.022 0.000 0.985 233 V HN 0.977 nan 8.190 nan 0.000 0.436 234 N N 3.489 122.216 118.700 0.046 0.000 2.712 234 N HA -0.263 4.478 4.740 0.001 0.000 0.263 234 N C 0.015 175.553 175.510 0.046 0.000 0.954 234 N CA 0.950 54.020 53.050 0.034 0.000 0.812 234 N CB -1.363 37.135 38.487 0.018 0.000 0.912 234 N HN 0.785 nan 8.380 nan 0.000 0.551 235 D N -3.158 117.288 120.400 0.078 0.000 3.012 235 D HA -0.190 4.450 4.640 0.001 0.000 0.222 235 D C 0.325 176.722 176.300 0.162 0.000 1.167 235 D CA 1.040 55.087 54.000 0.078 0.000 0.854 235 D CB -1.056 39.734 40.800 -0.017 0.000 1.107 235 D HN 0.669 nan 8.370 nan 0.000 0.421 236 N N 0.732 119.533 118.700 0.169 0.000 2.240 236 N HA -0.025 4.716 4.740 0.001 0.000 0.187 236 N C 0.475 176.048 175.510 0.105 0.000 1.042 236 N CA 0.874 53.992 53.050 0.114 0.000 0.861 236 N CB 0.139 38.647 38.487 0.036 0.000 1.026 236 N HN 0.260 nan 8.380 nan 0.000 0.441 237 K N -0.089 120.306 120.400 -0.008 0.000 4.199 237 K HA -0.091 4.230 4.320 0.001 0.000 0.937 237 K C -0.233 176.241 176.600 -0.209 0.000 1.794 237 K CA 0.416 56.492 56.287 -0.351 0.000 1.368 237 K CB -0.887 31.227 32.500 -0.644 0.000 3.110 237 K HN 0.083 nan 8.250 nan 0.000 0.143 238 V N -0.780 119.013 119.914 -0.202 0.000 3.359 238 V HA 0.464 4.584 4.120 0.001 0.000 0.270 238 V C 0.383 176.397 176.094 -0.134 0.000 1.583 238 V CA 0.227 62.439 62.300 -0.147 0.000 1.019 238 V CB 0.865 32.595 31.823 -0.156 0.000 0.831 238 V HN 0.606 nan 8.190 nan 0.000 0.426 239 N N -0.657 117.988 118.700 -0.091 0.000 3.020 239 N HA 0.674 5.415 4.740 0.001 0.000 0.248 239 N C -1.732 173.874 175.510 0.160 0.000 1.480 239 N CA 0.314 53.356 53.050 -0.013 0.000 0.874 239 N CB 2.342 40.715 38.487 -0.191 0.000 1.433 239 N HN 0.203 nan 8.380 nan 0.000 0.530 240 S N -0.479 115.365 115.700 0.239 0.000 2.570 240 S HA 0.659 5.130 4.470 0.001 0.000 0.286 240 S C -1.726 172.999 174.600 0.208 0.000 1.143 240 S CA -0.458 57.834 58.200 0.154 0.000 0.921 240 S CB 0.263 63.483 63.200 0.034 0.000 1.108 240 S HN 0.723 nan 8.310 nan 0.000 0.456 241 S N 2.334 118.151 115.700 0.195 0.000 2.638 241 S HA 0.980 5.451 4.470 0.001 0.000 0.274 241 S C 0.073 174.743 174.600 0.116 0.000 1.157 241 S CA -0.387 57.927 58.200 0.190 0.000 0.826 241 S CB 1.278 64.669 63.200 0.317 0.000 1.139 241 S HN 1.096 nan 8.310 nan 0.000 0.474 242 G N -0.474 108.397 108.800 0.119 0.000 3.262 242 G HA2 0.781 4.741 3.960 0.001 0.000 0.229 242 G HA3 0.781 4.741 3.960 0.001 0.000 0.229 242 G C -3.340 171.626 174.900 0.109 0.000 1.280 242 G CA -2.045 43.107 45.100 0.086 0.000 0.951 242 G HN 0.589 nan 8.290 nan 0.000 0.589 243 P HA 0.254 nan 4.420 nan 0.000 0.267 243 P C 0.889 178.260 177.300 0.118 0.000 1.200 243 P CA 1.693 64.848 63.100 0.092 0.000 0.772 243 P CB 1.012 32.754 31.700 0.070 0.000 0.855 244 G N 1.304 110.187 108.800 0.139 0.000 2.284 244 G HA2 -0.242 3.719 3.960 0.001 0.000 0.230 244 G HA3 -0.242 3.719 3.960 0.001 0.000 0.230 244 G C 0.353 175.366 174.900 0.189 0.000 1.021 244 G CA 0.264 45.459 45.100 0.159 0.000 0.619 244 G HN 0.848 nan 8.290 nan 0.000 0.510 245 S N 0.543 116.364 115.700 0.203 0.000 2.584 245 S HA 0.714 5.185 4.470 0.001 0.000 0.273 245 S C 0.279 175.039 174.600 0.265 0.000 1.311 245 S CA 0.814 59.173 58.200 0.264 0.000 1.034 245 S CB 1.802 65.175 63.200 0.289 0.000 0.939 245 S HN 1.896 nan 8.310 nan 0.000 0.513 246 S N 1.743 117.621 115.700 0.296 0.000 2.648 246 S HA 0.942 5.413 4.470 0.001 0.000 0.305 246 S C -0.624 174.205 174.600 0.382 0.000 1.094 246 S CA -0.918 57.358 58.200 0.126 0.000 0.983 246 S CB 0.868 64.073 63.200 0.009 0.000 1.101 246 S HN 1.436 nan 8.310 nan 0.000 0.514 247 F N -3.157 116.923 119.950 0.216 0.000 2.858 247 F HA 0.756 5.284 4.527 0.001 0.000 0.319 247 F C 0.573 176.613 175.800 0.400 0.000 1.166 247 F CA -0.468 57.747 58.000 0.358 0.000 0.899 247 F CB 0.598 39.866 39.000 0.446 0.000 1.332 247 F HN 1.261 nan 8.300 nan 0.000 0.461 248 G N 0.379 109.586 108.800 0.678 0.000 2.148 248 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 248 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 248 G C 0.711 175.755 174.900 0.241 0.000 0.981 248 G CA 0.602 45.989 45.100 0.479 0.000 0.670 248 G HN 1.214 nan 8.290 nan 0.000 0.528 249 E N 0.422 120.732 120.200 0.183 0.000 2.250 249 E HA 0.067 4.418 4.350 0.001 0.000 0.192 249 E C 2.468 178.843 176.600 -0.375 0.000 0.986 249 E CA 0.757 56.949 56.400 -0.348 0.000 0.849 249 E CB -0.397 29.093 29.700 -0.350 0.000 0.797 249 E HN 0.557 nan 8.360 nan 0.000 0.482 250 L N 1.180 122.317 121.223 -0.144 0.000 2.056 250 L HA -0.052 4.289 4.340 0.001 0.000 0.207 250 L C 2.913 179.783 176.870 -0.001 0.000 1.078 250 L CA 1.369 56.162 54.840 -0.079 0.000 0.749 250 L CB -0.719 41.430 42.059 0.150 0.000 0.901 250 L HN 0.136 nan 8.230 nan 0.000 0.433 251 A N 0.475 123.316 122.820 0.034 0.000 1.940 251 A HA -0.148 4.173 4.320 0.001 0.000 0.219 251 A C 2.258 179.839 177.584 -0.003 0.000 1.176 251 A CA 1.596 53.667 52.037 0.056 0.000 0.631 251 A CB -0.683 18.360 19.000 0.071 0.000 0.814 251 A HN 0.402 nan 8.150 nan 0.000 0.446 252 L N -0.718 120.434 121.223 -0.119 0.000 2.131 252 L HA -0.108 4.233 4.340 0.001 0.000 0.206 252 L C 2.875 179.728 176.870 -0.029 0.000 1.087 252 L CA 1.388 56.160 54.840 -0.113 0.000 0.767 252 L CB -0.699 41.180 42.059 -0.300 0.000 0.917 252 L HN 0.631 nan 8.230 nan 0.000 0.441 253 M N -1.773 117.754 119.600 -0.122 0.000 2.254 253 M HA -0.114 4.366 4.480 0.001 0.000 0.265 253 M C 1.606 177.815 176.300 -0.151 0.000 1.066 253 M CA 1.866 57.066 55.300 -0.166 0.000 1.123 253 M CB -0.536 31.814 32.600 -0.417 0.000 1.388 253 M HN 0.034 nan 8.290 nan 0.000 0.425 254 Y N 0.632 120.947 120.300 0.026 0.000 2.458 254 Y HA 0.286 4.837 4.550 0.001 0.000 0.254 254 Y C 0.784 176.698 175.900 0.024 0.000 1.120 254 Y CA -0.578 57.535 58.100 0.022 0.000 1.282 254 Y CB -0.408 38.060 38.460 0.013 0.000 1.109 254 Y HN 0.487 nan 8.280 nan 0.000 0.526 255 N N 1.428 120.220 118.700 0.154 0.000 2.727 255 N HA -0.172 4.569 4.740 0.001 0.000 0.249 255 N C -0.730 174.841 175.510 0.103 0.000 1.048 255 N CA 0.618 53.730 53.050 0.102 0.000 0.714 255 N CB -0.577 37.958 38.487 0.079 0.000 0.959 255 N HN 0.367 nan 8.380 nan 0.000 0.544 256 S N -0.713 115.063 115.700 0.126 0.000 2.739 256 S HA 0.803 5.273 4.470 0.001 0.000 0.306 256 S C -2.578 172.074 174.600 0.087 0.000 1.115 256 S CA -1.234 57.025 58.200 0.099 0.000 0.985 256 S CB 1.981 65.243 63.200 0.102 0.000 1.133 256 S HN 0.039 nan 8.310 nan 0.000 0.541 257 P HA 0.245 nan 4.420 nan 0.000 0.271 257 P C -0.576 176.778 177.300 0.089 0.000 1.233 257 P CA -0.545 62.598 63.100 0.071 0.000 0.789 257 P CB 0.316 32.050 31.700 0.057 0.000 0.951 258 R N 1.007 121.564 120.500 0.094 0.000 2.504 258 R HA 0.076 4.417 4.340 0.001 0.000 0.291 258 R C 1.167 177.529 176.300 0.103 0.000 0.974 258 R CA 0.302 56.471 56.100 0.114 0.000 1.077 258 R CB -0.786 29.584 30.300 0.118 0.000 0.926 258 R HN 0.563 nan 8.270 nan 0.000 0.407 259 A N 1.888 124.779 122.820 0.118 0.000 2.178 259 A HA 0.337 4.657 4.320 0.001 0.000 0.211 259 A C 0.542 178.172 177.584 0.076 0.000 1.157 259 A CA 1.113 53.208 52.037 0.096 0.000 0.780 259 A CB 0.318 19.390 19.000 0.120 0.000 0.828 259 A HN 0.699 nan 8.150 nan 0.000 0.476 260 A N -1.618 121.265 122.820 0.105 0.000 2.594 260 A HA 0.600 4.921 4.320 0.001 0.000 0.295 260 A C -0.417 177.243 177.584 0.126 0.000 1.071 260 A CA -0.394 51.710 52.037 0.112 0.000 0.685 260 A CB 0.366 19.447 19.000 0.135 0.000 1.285 260 A HN 0.059 nan 8.150 nan 0.000 0.405 261 T N 1.479 116.100 114.554 0.112 0.000 2.780 261 T HA 0.479 4.829 4.350 0.001 0.000 0.294 261 T C -0.183 174.534 174.700 0.029 0.000 0.949 261 T CA -0.113 62.029 62.100 0.069 0.000 1.074 261 T CB 0.657 69.546 68.868 0.036 0.000 0.910 261 T HN 0.648 nan 8.240 nan 0.000 0.501 262 V N 4.581 124.420 119.914 -0.125 0.000 2.293 262 V HA 0.310 4.431 4.120 0.001 0.000 0.275 262 V C 0.145 176.042 176.094 -0.329 0.000 1.021 262 V CA -0.848 61.180 62.300 -0.453 0.000 0.815 262 V CB 0.905 32.262 31.823 -0.777 0.000 1.025 262 V HN 0.686 nan 8.190 nan 0.000 0.448 263 V N 3.776 123.543 119.914 -0.244 0.000 2.481 263 V HA 0.655 4.776 4.120 0.001 0.000 0.286 263 V C 0.844 176.817 176.094 -0.201 0.000 1.042 263 V CA -0.497 61.714 62.300 -0.149 0.000 0.928 263 V CB 1.717 33.536 31.823 -0.006 0.000 0.986 263 V HN 0.943 nan 8.190 nan 0.000 0.462 264 A N 3.169 125.895 122.820 -0.157 0.000 2.450 264 A HA 0.422 4.743 4.320 0.001 0.000 0.255 264 A C 1.013 178.538 177.584 -0.098 0.000 1.096 264 A CA 0.114 52.070 52.037 -0.135 0.000 0.778 264 A CB 0.335 19.272 19.000 -0.105 0.000 1.031 264 A HN 0.882 nan 8.150 nan 0.000 0.494 265 T N 0.713 115.209 114.554 -0.096 0.000 2.990 265 T HA 0.246 4.597 4.350 0.001 0.000 0.250 265 T C 0.566 175.235 174.700 -0.050 0.000 1.041 265 T CA 1.019 63.078 62.100 -0.069 0.000 1.010 265 T CB -0.236 68.584 68.868 -0.080 0.000 1.003 265 T HN 1.138 nan 8.240 nan 0.000 0.499 266 S N -0.247 115.422 115.700 -0.052 0.000 2.588 266 S HA 0.601 5.072 4.470 0.001 0.000 0.269 266 S C -0.947 173.624 174.600 -0.049 0.000 1.157 266 S CA -0.418 57.757 58.200 -0.042 0.000 0.824 266 S CB 0.893 64.073 63.200 -0.033 0.000 1.126 266 S HN 0.227 nan 8.310 nan 0.000 0.464 267 D N -0.136 120.237 120.400 -0.045 0.000 2.423 267 D HA 0.500 5.141 4.640 0.001 0.000 0.238 267 D C 0.111 176.377 176.300 -0.057 0.000 1.142 267 D CA 0.161 54.130 54.000 -0.052 0.000 0.884 267 D CB 0.011 40.784 40.800 -0.046 0.000 1.199 267 D HN 0.909 nan 8.370 nan 0.000 0.438 268 C N -0.345 118.913 119.300 -0.069 0.000 2.802 268 C HA 0.940 5.401 4.460 0.001 0.000 0.307 268 C C 0.534 175.454 174.990 -0.117 0.000 1.222 268 C CA -0.783 58.187 59.018 -0.080 0.000 1.580 268 C CB 0.680 28.380 27.740 -0.066 0.000 2.119 268 C HN 1.131 nan 8.230 nan 0.000 0.479 269 L N 2.773 123.898 121.223 -0.162 0.000 2.319 269 L HA 0.860 5.201 4.340 0.001 0.000 0.281 269 L C -0.758 175.904 176.870 -0.347 0.000 1.005 269 L CA -0.276 54.402 54.840 -0.271 0.000 0.828 269 L CB 0.381 42.236 42.059 -0.341 0.000 1.227 269 L HN 0.794 nan 8.230 nan 0.000 0.415 270 L N 2.174 123.220 121.223 -0.296 0.000 2.307 270 L HA 0.613 4.954 4.340 0.001 0.000 0.284 270 L C -0.683 176.052 176.870 -0.224 0.000 1.023 270 L CA -0.529 54.183 54.840 -0.213 0.000 0.810 270 L CB 1.626 43.669 42.059 -0.027 0.000 1.231 270 L HN 0.823 nan 8.230 nan 0.000 0.423 271 W N 2.328 123.623 121.300 -0.007 0.000 2.331 271 W HA 0.610 5.271 4.660 0.001 0.000 0.306 271 W C 0.097 176.574 176.519 -0.069 0.000 1.162 271 W CA -0.553 56.779 57.345 -0.022 0.000 1.232 271 W CB 1.348 30.812 29.460 0.006 0.000 1.235 271 W HN 0.468 nan 8.180 nan 0.000 0.479 272 A N 5.134 128.045 122.820 0.151 0.000 2.303 272 A HA 0.665 4.986 4.320 0.001 0.000 0.320 272 A C -1.096 176.565 177.584 0.129 0.000 1.192 272 A CA -0.700 51.308 52.037 -0.049 0.000 0.821 272 A CB 0.683 19.484 19.000 -0.332 0.000 1.188 272 A HN 0.726 nan 8.150 nan 0.000 0.492 273 L N 3.794 125.143 121.223 0.210 0.000 2.282 273 L HA 0.289 4.630 4.340 0.001 0.000 0.288 273 L C -0.255 176.821 176.870 0.345 0.000 1.033 273 L CA -0.740 54.295 54.840 0.326 0.000 0.807 273 L CB 1.470 43.815 42.059 0.476 0.000 1.209 273 L HN 0.869 nan 8.230 nan 0.000 0.423 274 D N 2.767 123.306 120.400 0.231 0.000 2.357 274 D HA 0.048 4.688 4.640 0.001 0.000 0.242 274 D C 1.165 177.400 176.300 -0.108 0.000 1.153 274 D CA -0.273 53.607 54.000 -0.200 0.000 0.918 274 D CB 0.883 41.611 40.800 -0.121 0.000 1.181 274 D HN 0.547 nan 8.370 nan 0.000 0.435 275 R N 0.706 121.058 120.500 -0.246 0.000 2.103 275 R HA -0.141 4.200 4.340 0.001 0.000 0.242 275 R C 2.694 179.016 176.300 0.036 0.000 1.142 275 R CA 2.719 58.773 56.100 -0.076 0.000 0.960 275 R CB -2.104 28.127 30.300 -0.116 0.000 0.858 275 R HN 0.591 nan 8.270 nan 0.000 0.439 276 L N -0.083 121.133 121.223 -0.010 0.000 1.994 276 L HA -0.104 4.237 4.340 0.001 0.000 0.208 276 L C 2.877 179.774 176.870 0.045 0.000 1.071 276 L CA 3.087 57.935 54.840 0.014 0.000 0.745 276 L CB -1.862 40.193 42.059 -0.008 0.000 0.892 276 L HN 0.578 nan 8.230 nan 0.000 0.431 277 T N -1.109 113.481 114.554 0.062 0.000 2.777 277 T HA -0.151 4.200 4.350 0.001 0.000 0.266 277 T C 1.855 176.614 174.700 0.098 0.000 1.040 277 T CA 1.362 63.502 62.100 0.066 0.000 1.141 277 T CB -0.562 68.347 68.868 0.069 0.000 0.868 277 T HN 0.570 nan 8.240 nan 0.000 0.444 278 F N 2.917 122.882 119.950 0.025 0.000 2.043 278 F HA -0.258 4.270 4.527 0.001 0.000 0.297 278 F C 2.914 178.699 175.800 -0.025 0.000 1.118 278 F CA 2.395 60.398 58.000 0.006 0.000 1.202 278 F CB -0.743 38.242 39.000 -0.026 0.000 0.965 278 F HN 0.081 nan 8.300 nan 0.000 0.482 279 R N 0.239 120.786 120.500 0.078 0.000 2.127 279 R HA -0.096 4.245 4.340 0.001 0.000 0.238 279 R C 2.206 178.458 176.300 -0.081 0.000 1.134 279 R CA 2.436 58.521 56.100 -0.025 0.000 0.975 279 R CB -2.025 28.299 30.300 0.041 0.000 0.865 279 R HN 0.552 nan 8.270 nan 0.000 0.447 280 K N -0.173 120.196 120.400 -0.053 0.000 1.974 280 K HA 0.340 4.661 4.320 0.001 0.000 0.211 280 K C 2.671 179.216 176.600 -0.092 0.000 1.039 280 K CA 2.243 58.497 56.287 -0.056 0.000 0.947 280 K CB -1.502 30.980 32.500 -0.029 0.000 0.735 280 K HN 0.822 nan 8.250 nan 0.000 0.441 281 I N 0.608 121.119 120.570 -0.099 0.000 2.188 281 I HA 0.363 4.534 4.170 0.001 0.000 0.237 281 I C 3.169 179.174 176.117 -0.186 0.000 1.073 281 I CA 2.203 63.438 61.300 -0.107 0.000 1.359 281 I CB -1.441 36.521 38.000 -0.063 0.000 1.083 281 I HN 0.622 nan 8.210 nan 0.000 0.412 282 L N 0.231 121.268 121.223 -0.310 0.000 2.072 282 L HA 0.301 4.641 4.340 0.001 0.000 0.205 282 L C 2.976 179.506 176.870 -0.567 0.000 1.079 282 L CA 2.566 57.122 54.840 -0.474 0.000 0.752 282 L CB -1.989 39.766 42.059 -0.506 0.000 0.906 282 L HN 1.162 nan 8.230 nan 0.000 0.436 283 L N -0.237 120.554 121.223 -0.719 0.000 2.083 283 L HA 0.165 4.505 4.340 0.001 0.000 0.209 283 L C 2.937 179.699 176.870 -0.180 0.000 1.083 283 L CA 2.532 57.166 54.840 -0.343 0.000 0.752 283 L CB -2.255 39.636 42.059 -0.281 0.000 0.899 283 L HN 0.618 nan 8.230 nan 0.000 0.433 284 G N -2.012 106.676 108.800 -0.187 0.000 2.499 284 G HA2 -0.137 3.824 3.960 0.001 0.000 0.221 284 G HA3 -0.137 3.824 3.960 0.001 0.000 0.221 284 G C 1.785 176.624 174.900 -0.101 0.000 1.109 284 G CA 1.619 46.649 45.100 -0.117 0.000 0.749 284 G HN 0.720 nan 8.290 nan 0.000 0.568 285 S N -2.675 112.945 115.700 -0.134 0.000 3.102 285 S HA 0.329 4.799 4.470 0.001 0.000 0.265 285 S C 2.368 176.869 174.600 -0.165 0.000 1.072 285 S CA 1.198 59.323 58.200 -0.124 0.000 0.946 285 S CB -0.789 62.340 63.200 -0.118 0.000 0.901 285 S HN 0.496 nan 8.310 nan 0.000 0.437 286 S N 0.276 115.803 115.700 -0.289 0.000 2.404 286 S HA 0.355 4.826 4.470 0.001 0.000 0.223 286 S C 0.766 175.130 174.600 -0.392 0.000 1.040 286 S CA 0.754 58.679 58.200 -0.459 0.000 0.957 286 S CB -0.314 62.367 63.200 -0.865 0.000 0.826 286 S HN 0.364 nan 8.310 nan 0.000 0.491 287 F N 2.050 121.948 119.950 -0.088 0.000 2.925 287 F HA 0.400 4.928 4.527 0.001 0.000 0.302 287 F C 1.956 177.726 175.800 -0.049 0.000 1.189 287 F CA -0.545 57.427 58.000 -0.046 0.000 1.346 287 F CB -0.335 38.615 39.000 -0.085 0.000 0.954 287 F HN 0.251 nan 8.300 nan 0.000 0.506 288 K N 0.830 121.274 120.400 0.074 0.000 2.020 288 K HA -0.216 4.104 4.320 0.001 0.000 0.212 288 K C 2.016 178.645 176.600 0.047 0.000 1.050 288 K CA 1.918 58.222 56.287 0.028 0.000 0.929 288 K CB -0.750 31.746 32.500 -0.008 0.000 0.714 288 K HN 0.349 nan 8.250 nan 0.000 0.443 289 K N -0.321 120.134 120.400 0.091 0.000 2.113 289 K HA -0.144 4.177 4.320 0.001 0.000 0.208 289 K C 2.635 179.358 176.600 0.205 0.000 1.047 289 K CA 1.686 58.057 56.287 0.139 0.000 0.928 289 K CB -0.119 32.519 32.500 0.229 0.000 0.716 289 K HN 0.388 nan 8.250 nan 0.000 0.446 290 R N 0.109 120.735 120.500 0.210 0.000 2.092 290 R HA -0.107 4.234 4.340 0.001 0.000 0.231 290 R C 2.675 179.112 176.300 0.227 0.000 1.119 290 R CA 1.336 57.580 56.100 0.240 0.000 0.970 290 R CB -0.804 29.587 30.300 0.151 0.000 0.864 290 R HN 0.153 nan 8.270 nan 0.000 0.440 291 L N -0.267 121.030 121.223 0.123 0.000 2.046 291 L HA -0.078 4.263 4.340 0.001 0.000 0.208 291 L C 2.440 179.346 176.870 0.059 0.000 1.077 291 L CA 1.833 56.725 54.840 0.088 0.000 0.747 291 L CB -0.942 41.135 42.059 0.030 0.000 0.896 291 L HN 0.125 nan 8.230 nan 0.000 0.432 292 M N -2.071 117.511 119.600 -0.029 0.000 2.236 292 M HA 0.011 4.492 4.480 0.001 0.000 0.266 292 M C 2.104 178.305 176.300 -0.165 0.000 1.070 292 M CA 1.127 56.327 55.300 -0.167 0.000 1.137 292 M CB -0.858 31.519 32.600 -0.373 0.000 1.378 292 M HN 0.656 nan 8.290 nan 0.000 0.426 293 Y N -0.530 119.817 120.300 0.078 0.000 2.466 293 Y HA -0.046 4.505 4.550 0.001 0.000 0.272 293 Y C 1.838 177.772 175.900 0.057 0.000 1.169 293 Y CA -0.180 57.957 58.100 0.062 0.000 1.285 293 Y CB -0.115 38.375 38.460 0.050 0.000 1.078 293 Y HN 0.241 nan 8.280 nan 0.000 0.523 294 D N 0.804 121.322 120.400 0.197 0.000 2.144 294 D HA -0.218 4.423 4.640 0.001 0.000 0.199 294 D C 1.766 178.107 176.300 0.068 0.000 0.984 294 D CA 1.668 55.747 54.000 0.132 0.000 0.834 294 D CB 0.006 40.917 40.800 0.185 0.000 0.955 294 D HN 0.326 nan 8.370 nan 0.000 0.465 295 D N -1.162 119.290 120.400 0.086 0.000 2.097 295 D HA -0.149 4.492 4.640 0.001 0.000 0.195 295 D C 2.045 178.379 176.300 0.056 0.000 0.989 295 D CA 0.736 54.777 54.000 0.069 0.000 0.827 295 D CB -0.236 40.619 40.800 0.091 0.000 0.966 295 D HN 0.161 nan 8.370 nan 0.000 0.456 296 L N 0.455 121.741 121.223 0.105 0.000 1.978 296 L HA -0.191 4.150 4.340 0.001 0.000 0.218 296 L C 2.178 179.029 176.870 -0.031 0.000 1.075 296 L CA 1.794 56.680 54.840 0.076 0.000 0.767 296 L CB -0.826 41.330 42.059 0.161 0.000 0.890 296 L HN 0.239 nan 8.230 nan 0.000 0.434 297 L N -1.106 120.118 121.223 0.002 0.000 2.093 297 L HA -0.221 4.120 4.340 0.001 0.000 0.208 297 L C 2.596 179.419 176.870 -0.077 0.000 1.085 297 L CA 1.449 56.266 54.840 -0.038 0.000 0.755 297 L CB -0.581 41.465 42.059 -0.022 0.000 0.904 297 L HN 0.269 nan 8.230 nan 0.000 0.435 298 K N -0.347 120.004 120.400 -0.081 0.000 2.097 298 K HA -0.089 4.232 4.320 0.001 0.000 0.205 298 K C 2.187 178.729 176.600 -0.097 0.000 1.050 298 K CA 1.516 57.750 56.287 -0.088 0.000 0.938 298 K CB 0.005 32.462 32.500 -0.072 0.000 0.718 298 K HN 0.161 nan 8.250 nan 0.000 0.442 299 S N 0.490 116.100 115.700 -0.150 0.000 2.458 299 S HA 0.113 4.584 4.470 0.001 0.000 0.223 299 S C 0.642 174.998 174.600 -0.406 0.000 1.019 299 S CA 0.296 58.337 58.200 -0.265 0.000 0.937 299 S CB 0.095 63.077 63.200 -0.363 0.000 0.788 299 S HN 0.216 nan 8.310 nan 0.000 0.511 300 M N 2.465 121.861 119.600 -0.340 0.000 2.307 300 M HA 0.103 4.584 4.480 0.001 0.000 0.346 300 M C -1.847 174.431 176.300 -0.036 0.000 1.552 300 M CA -1.370 53.823 55.300 -0.178 0.000 1.116 300 M CB -0.055 32.513 32.600 -0.053 0.000 1.889 300 M HN -0.090 nan 8.290 nan 0.000 0.460 301 P HA -0.211 nan 4.420 nan 0.000 0.217 301 P C 1.494 178.841 177.300 0.079 0.000 1.162 301 P CA 1.158 64.300 63.100 0.071 0.000 0.901 301 P CB 0.103 31.872 31.700 0.115 0.000 0.793 302 V N -1.072 118.921 119.914 0.132 0.000 3.078 302 V HA -0.116 4.005 4.120 0.001 0.000 0.265 302 V C 1.661 177.767 176.094 0.018 0.000 1.122 302 V CA 1.426 63.786 62.300 0.100 0.000 1.141 302 V CB -0.911 30.992 31.823 0.134 0.000 0.735 302 V HN 0.061 nan 8.190 nan 0.000 0.498 303 L N -1.252 119.979 121.223 0.013 0.000 2.640 303 L HA 0.167 4.508 4.340 0.001 0.000 0.230 303 L C 2.085 178.937 176.870 -0.030 0.000 1.123 303 L CA -0.043 54.784 54.840 -0.023 0.000 0.900 303 L CB -0.218 41.825 42.059 -0.026 0.000 1.146 303 L HN 0.184 nan 8.230 nan 0.000 0.484 304 K N 0.494 120.884 120.400 -0.016 0.000 2.113 304 K HA -0.135 4.186 4.320 0.001 0.000 0.208 304 K C 2.040 178.628 176.600 -0.021 0.000 1.047 304 K CA 1.288 57.565 56.287 -0.018 0.000 0.928 304 K CB -0.177 32.322 32.500 -0.003 0.000 0.716 304 K HN 0.042 nan 8.250 nan 0.000 0.446 305 S N 0.077 115.764 115.700 -0.022 0.000 2.603 305 S HA 0.041 4.512 4.470 0.001 0.000 0.229 305 S C 0.036 174.621 174.600 -0.025 0.000 0.972 305 S CA 0.061 58.248 58.200 -0.022 0.000 0.935 305 S CB -0.075 63.110 63.200 -0.026 0.000 0.769 305 S HN 0.037 nan 8.310 nan 0.000 0.536 306 L N 2.615 123.818 121.223 -0.034 0.000 2.371 306 L HA 0.250 4.590 4.340 0.001 0.000 0.272 306 L C 1.099 177.955 176.870 -0.023 0.000 1.124 306 L CA 0.129 54.949 54.840 -0.032 0.000 0.816 306 L CB 0.638 42.666 42.059 -0.051 0.000 1.129 306 L HN 0.118 nan 8.230 nan 0.000 0.448 307 T N -2.335 112.224 114.554 0.007 0.000 2.862 307 T HA 0.257 4.608 4.350 0.001 0.000 0.276 307 T C 1.352 176.061 174.700 0.014 0.000 0.974 307 T CA 0.015 62.129 62.100 0.024 0.000 0.966 307 T CB 0.879 69.788 68.868 0.069 0.000 1.072 307 T HN 0.748 nan 8.240 nan 0.000 0.538 308 T N -1.602 112.964 114.554 0.020 0.000 2.788 308 T HA -0.202 4.148 4.350 0.001 0.000 0.268 308 T C 1.669 176.439 174.700 0.116 0.000 1.044 308 T CA 1.377 63.473 62.100 -0.006 0.000 1.139 308 T CB -1.077 67.841 68.868 0.083 0.000 0.867 308 T HN 0.701 nan 8.240 nan 0.000 0.454 309 Y N 2.534 122.855 120.300 0.036 0.000 2.224 309 Y HA -0.111 4.440 4.550 0.001 0.000 0.289 309 Y C 1.921 177.828 175.900 0.011 0.000 1.146 309 Y CA 1.751 59.871 58.100 0.034 0.000 1.182 309 Y CB -0.432 38.028 38.460 -0.000 0.000 0.983 309 Y HN 0.147 nan 8.280 nan 0.000 0.524 310 D N 0.086 120.508 120.400 0.036 0.000 2.123 310 D HA -0.123 4.518 4.640 0.001 0.000 0.200 310 D C 2.173 178.406 176.300 -0.112 0.000 0.976 310 D CA 1.233 55.189 54.000 -0.074 0.000 0.831 310 D CB -0.249 40.557 40.800 0.010 0.000 0.974 310 D HN 0.440 nan 8.370 nan 0.000 0.469 311 R N 0.810 121.264 120.500 -0.077 0.000 2.120 311 R HA -0.034 4.307 4.340 0.001 0.000 0.234 311 R C 2.261 178.545 176.300 -0.027 0.000 1.123 311 R CA 1.073 57.124 56.100 -0.082 0.000 0.975 311 R CB -0.162 30.045 30.300 -0.155 0.000 0.866 311 R HN 0.082 nan 8.270 nan 0.000 0.446 312 A N 1.507 124.332 122.820 0.008 0.000 1.873 312 A HA -0.120 4.200 4.320 0.001 0.000 0.215 312 A C 1.859 179.422 177.584 -0.034 0.000 1.186 312 A CA 1.091 53.173 52.037 0.076 0.000 0.616 312 A CB -0.111 18.942 19.000 0.088 0.000 0.823 312 A HN 0.056 nan 8.150 nan 0.000 0.442 313 K N -0.562 119.730 120.400 -0.180 0.000 2.097 313 K HA -0.087 4.234 4.320 0.001 0.000 0.205 313 K C 1.892 178.428 176.600 -0.106 0.000 1.050 313 K CA 1.162 57.339 56.287 -0.184 0.000 0.938 313 K CB -0.619 31.694 32.500 -0.311 0.000 0.718 313 K HN 0.450 nan 8.250 nan 0.000 0.442 314 L N 1.327 122.490 121.223 -0.100 0.000 2.027 314 L HA -0.067 4.274 4.340 0.001 0.000 0.206 314 L C 2.278 179.102 176.870 -0.076 0.000 1.074 314 L CA 1.876 56.664 54.840 -0.086 0.000 0.745 314 L CB -0.835 41.171 42.059 -0.088 0.000 0.898 314 L HN 0.127 nan 8.230 nan 0.000 0.433 315 A N -0.470 122.333 122.820 -0.028 0.000 1.917 315 A HA -0.282 4.039 4.320 0.001 0.000 0.219 315 A C 1.972 179.608 177.584 0.086 0.000 1.182 315 A CA 2.141 54.203 52.037 0.041 0.000 0.633 315 A CB -1.066 18.048 19.000 0.190 0.000 0.819 315 A HN 0.578 nan 8.150 nan 0.000 0.448 316 D N -0.226 120.220 120.400 0.077 0.000 2.221 316 D HA -0.018 4.623 4.640 0.001 0.000 0.204 316 D C 1.810 178.133 176.300 0.038 0.000 0.982 316 D CA 1.428 55.478 54.000 0.084 0.000 0.857 316 D CB -0.246 40.590 40.800 0.061 0.000 0.934 316 D HN 0.491 nan 8.370 nan 0.000 0.475 317 A N -0.277 122.535 122.820 -0.012 0.000 2.275 317 A HA 0.127 4.448 4.320 0.001 0.000 0.212 317 A C 0.579 178.129 177.584 -0.057 0.000 1.201 317 A CA -0.132 51.886 52.037 -0.032 0.000 0.843 317 A CB 0.208 19.181 19.000 -0.045 0.000 0.873 317 A HN 0.027 nan 8.150 nan 0.000 0.492 318 L N 1.211 122.369 121.223 -0.108 0.000 2.334 318 L HA 0.449 4.790 4.340 0.001 0.000 0.277 318 L C -0.630 176.211 176.870 -0.049 0.000 1.075 318 L CA -0.253 54.459 54.840 -0.214 0.000 0.804 318 L CB 0.963 42.630 42.059 -0.654 0.000 1.174 318 L HN 0.177 nan 8.230 nan 0.000 0.438 319 D N 0.173 120.556 120.400 -0.029 0.000 2.392 319 D HA 0.437 5.078 4.640 0.001 0.000 0.246 319 D C -0.392 175.975 176.300 0.112 0.000 1.013 319 D CA -0.248 53.795 54.000 0.073 0.000 0.993 319 D CB 1.937 42.755 40.800 0.029 0.000 1.219 319 D HN 0.357 nan 8.370 nan 0.000 0.538 320 T N -0.291 114.352 114.554 0.148 0.000 2.824 320 T HA 0.542 4.893 4.350 0.001 0.000 0.282 320 T C -0.972 173.768 174.700 0.067 0.000 0.993 320 T CA -0.662 61.525 62.100 0.146 0.000 0.967 320 T CB 0.885 69.865 68.868 0.187 0.000 0.960 320 T HN 0.332 nan 8.240 nan 0.000 0.441 321 K N 4.100 124.537 120.400 0.062 0.000 2.426 321 K HA 0.739 5.060 4.320 0.001 0.000 0.251 321 K C -1.748 174.837 176.600 -0.024 0.000 0.941 321 K CA -0.724 55.550 56.287 -0.022 0.000 0.808 321 K CB 1.271 33.742 32.500 -0.048 0.000 1.265 321 K HN 0.435 nan 8.250 nan 0.000 0.432 322 I N 4.149 124.652 120.570 -0.113 0.000 2.406 322 I HA 0.341 4.511 4.170 0.001 0.000 0.290 322 I C -1.208 174.836 176.117 -0.121 0.000 0.999 322 I CA -0.283 60.994 61.300 -0.039 0.000 1.124 322 I CB 1.191 39.198 38.000 0.012 0.000 1.289 322 I HN 0.555 nan 8.210 nan 0.000 0.441 323 Y N 4.561 124.879 120.300 0.030 0.000 2.420 323 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 323 Y C 0.315 176.231 175.900 0.027 0.000 1.094 323 Y CA -0.633 57.482 58.100 0.024 0.000 1.126 323 Y CB 1.364 39.831 38.460 0.012 0.000 1.217 323 Y HN 0.403 nan 8.280 nan 0.000 0.462 324 Q N 2.425 122.332 119.800 0.179 0.000 2.204 324 Q HA 0.390 4.731 4.340 0.001 0.000 0.254 324 Q C -2.580 173.475 176.000 0.092 0.000 0.981 324 Q CA -2.579 53.290 55.803 0.110 0.000 0.897 324 Q CB 0.860 29.640 28.738 0.069 0.000 1.273 324 Q HN 0.352 nan 8.270 nan 0.000 0.464 325 P HA -0.090 nan 4.420 nan 0.000 0.259 325 P C 0.559 177.873 177.300 0.024 0.000 1.163 325 P CA 1.857 64.977 63.100 0.033 0.000 0.760 325 P CB 0.043 31.759 31.700 0.026 0.000 0.762 326 G N 2.224 111.027 108.800 0.004 0.000 2.205 326 G HA2 -0.267 3.693 3.960 0.001 0.000 0.261 326 G HA3 -0.267 3.693 3.960 0.001 0.000 0.261 326 G C 0.114 175.014 174.900 0.001 0.000 0.980 326 G CA -0.294 44.803 45.100 -0.006 0.000 0.632 326 G HN 0.551 nan 8.290 nan 0.000 0.533 327 E N 1.701 121.919 120.200 0.031 0.000 2.344 327 E HA 0.355 4.706 4.350 0.001 0.000 0.270 327 E C 0.254 176.840 176.600 -0.024 0.000 1.021 327 E CA 0.227 56.665 56.400 0.063 0.000 0.887 327 E CB 0.439 30.259 29.700 0.200 0.000 0.997 327 E HN 0.236 nan 8.360 nan 0.000 0.429 328 T N 4.145 118.682 114.554 -0.028 0.000 2.853 328 T HA 0.080 4.430 4.350 0.001 0.000 0.298 328 T C 1.293 175.898 174.700 -0.158 0.000 0.978 328 T CA 0.110 62.151 62.100 -0.099 0.000 1.152 328 T CB 0.359 69.198 68.868 -0.048 0.000 0.914 328 T HN 0.390 nan 8.240 nan 0.000 0.539 329 I N 2.473 122.819 120.570 -0.372 0.000 2.685 329 I HA 0.262 4.433 4.170 0.001 0.000 0.251 329 I C 0.908 176.878 176.117 -0.245 0.000 1.102 329 I CA 0.493 61.443 61.300 -0.585 0.000 1.442 329 I CB 0.137 37.569 38.000 -0.947 0.000 1.194 329 I HN 0.587 nan 8.210 nan 0.000 0.448 330 I N -1.608 118.827 120.570 -0.225 0.000 2.934 330 I HA 0.541 4.711 4.170 0.001 0.000 0.306 330 I C -0.928 175.141 176.117 -0.081 0.000 1.110 330 I CA -0.886 60.362 61.300 -0.086 0.000 1.019 330 I CB 2.417 40.409 38.000 -0.014 0.000 1.227 330 I HN -0.057 nan 8.210 nan 0.000 0.434 331 R N 2.409 122.891 120.500 -0.030 0.000 2.534 331 R HA 0.339 4.679 4.340 0.001 0.000 0.301 331 R C -0.686 175.605 176.300 -0.015 0.000 0.961 331 R CA -0.773 55.309 56.100 -0.029 0.000 0.871 331 R CB 2.438 32.731 30.300 -0.011 0.000 1.170 331 R HN 0.771 nan 8.270 nan 0.000 0.446 332 E N 0.473 120.659 120.200 -0.023 0.000 2.502 332 E HA 0.006 4.356 4.350 0.001 0.000 0.261 332 E C 0.700 177.297 176.600 -0.005 0.000 0.974 332 E CA 1.451 57.843 56.400 -0.014 0.000 0.936 332 E CB 0.313 30.001 29.700 -0.020 0.000 0.926 332 E HN 0.803 nan 8.360 nan 0.000 0.459 333 G N 3.750 112.551 108.800 0.002 0.000 2.241 333 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 333 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 333 G C -0.052 174.853 174.900 0.009 0.000 0.998 333 G CA 0.192 45.295 45.100 0.004 0.000 0.621 333 G HN 0.647 nan 8.290 nan 0.000 0.519 334 D N 0.656 121.064 120.400 0.013 0.000 2.360 334 D HA 0.504 5.145 4.640 0.001 0.000 0.242 334 D C 0.797 177.111 176.300 0.022 0.000 1.184 334 D CA -0.018 53.993 54.000 0.020 0.000 0.930 334 D CB 0.441 41.258 40.800 0.028 0.000 1.161 334 D HN 0.189 nan 8.370 nan 0.000 0.447 335 Q N -0.109 119.704 119.800 0.022 0.000 2.337 335 Q HA 0.462 4.803 4.340 0.001 0.000 0.270 335 Q C -0.020 175.997 176.000 0.029 0.000 1.002 335 Q CA -0.037 55.778 55.803 0.020 0.000 0.888 335 Q CB 0.994 29.743 28.738 0.017 0.000 1.222 335 Q HN 0.478 nan 8.270 nan 0.000 0.400 336 G N 1.650 110.463 108.800 0.020 0.000 2.389 336 G HA2 0.406 4.367 3.960 0.001 0.000 0.317 336 G HA3 0.406 4.367 3.960 0.001 0.000 0.317 336 G C -0.094 174.809 174.900 0.006 0.000 1.137 336 G CA -0.328 44.789 45.100 0.028 0.000 0.870 336 G HN 0.701 nan 8.290 nan 0.000 0.496 337 E N 0.416 120.625 120.200 0.014 0.000 2.505 337 E HA 0.062 4.413 4.350 0.001 0.000 0.212 337 E C 0.243 176.810 176.600 -0.056 0.000 0.825 337 E CA 0.012 56.402 56.400 -0.017 0.000 1.333 337 E CB 0.375 30.076 29.700 0.002 0.000 1.319 337 E HN 0.401 nan 8.360 nan 0.000 0.658 338 N N 0.163 118.819 118.700 -0.072 0.000 2.335 338 N HA 0.287 5.028 4.740 0.001 0.000 0.304 338 N C -1.558 173.783 175.510 -0.282 0.000 1.135 338 N CA -0.493 52.414 53.050 -0.238 0.000 0.817 338 N CB 1.427 39.646 38.487 -0.448 0.000 1.294 338 N HN 0.048 nan 8.380 nan 0.000 0.497 339 F N 1.498 121.151 119.950 -0.496 0.000 2.492 339 F HA 0.545 5.073 4.527 0.001 0.000 0.327 339 F C -1.413 174.047 175.800 -0.566 0.000 1.079 339 F CA -0.737 57.038 58.000 -0.376 0.000 0.967 339 F CB 0.847 39.748 39.000 -0.165 0.000 1.169 339 F HN 0.349 nan 8.300 nan 0.000 0.472 340 Y N 5.263 124.866 120.300 -1.162 0.000 2.442 340 Y HA 0.620 5.170 4.550 0.001 0.000 0.344 340 Y C -1.116 174.125 175.900 -1.098 0.000 0.976 340 Y CA -0.964 56.505 58.100 -1.051 0.000 1.040 340 Y CB 1.977 39.513 38.460 -1.540 0.000 1.228 340 Y HN 0.431 nan 8.280 nan 0.000 0.451 341 L N 5.014 125.960 121.223 -0.461 0.000 2.349 341 L HA 0.561 4.902 4.340 0.001 0.000 0.278 341 L C -0.741 176.089 176.870 -0.066 0.000 0.996 341 L CA -0.647 54.055 54.840 -0.230 0.000 0.825 341 L CB 1.697 43.666 42.059 -0.149 0.000 1.243 341 L HN 0.557 nan 8.230 nan 0.000 0.412 342 I N 2.445 123.034 120.570 0.031 0.000 2.352 342 I HA 0.047 4.218 4.170 0.001 0.000 0.290 342 I C 1.127 177.305 176.117 0.102 0.000 1.036 342 I CA 0.028 61.375 61.300 0.080 0.000 1.336 342 I CB 1.673 39.748 38.000 0.126 0.000 1.407 342 I HN 0.750 nan 8.210 nan 0.000 0.497 343 E N 6.792 127.008 120.200 0.026 0.000 2.051 343 E HA -0.096 4.255 4.350 0.001 0.000 0.189 343 E C -0.730 175.937 176.600 0.111 0.000 0.979 343 E CA 1.218 57.658 56.400 0.066 0.000 0.803 343 E CB 0.324 29.992 29.700 -0.054 0.000 0.761 343 E HN 0.580 nan 8.360 nan 0.000 0.451 344 Y N -3.459 116.893 120.300 0.086 0.000 2.641 344 Y HA 0.652 5.202 4.550 0.001 0.000 0.333 344 Y C -0.027 175.902 175.900 0.047 0.000 1.174 344 Y CA -0.910 57.211 58.100 0.034 0.000 1.057 344 Y CB 0.811 39.288 38.460 0.028 0.000 1.322 344 Y HN 0.134 nan 8.280 nan 0.000 0.457 345 G N 0.166 109.121 108.800 0.258 0.000 2.270 345 G HA2 0.586 4.547 3.960 0.001 0.000 0.268 345 G HA3 0.586 4.547 3.960 0.001 0.000 0.268 345 G C -1.677 173.269 174.900 0.077 0.000 1.312 345 G CA -0.003 45.201 45.100 0.172 0.000 1.050 345 G HN 2.168 nan 8.290 nan 0.000 0.474 346 A N -1.494 121.346 122.820 0.032 0.000 2.555 346 A HA 0.968 5.289 4.320 0.001 0.000 0.297 346 A C -0.526 177.024 177.584 -0.057 0.000 1.060 346 A CA 0.389 52.420 52.037 -0.009 0.000 0.710 346 A CB 1.310 20.306 19.000 -0.007 0.000 1.282 346 A HN 2.426 nan 8.150 nan 0.000 0.399 347 V N -1.164 118.684 119.914 -0.109 0.000 2.971 347 V HA 0.856 4.976 4.120 0.001 0.000 0.309 347 V C -1.575 174.400 176.094 -0.198 0.000 1.130 347 V CA -0.923 61.257 62.300 -0.199 0.000 0.964 347 V CB 2.141 33.747 31.823 -0.363 0.000 1.029 347 V HN 0.703 nan 8.190 nan 0.000 0.427 348 D N 1.812 122.088 120.400 -0.206 0.000 2.192 348 D HA 0.676 5.317 4.640 0.001 0.000 0.246 348 D C -0.485 175.681 176.300 -0.224 0.000 1.042 348 D CA -0.100 53.795 54.000 -0.176 0.000 0.847 348 D CB 2.145 42.867 40.800 -0.130 0.000 1.186 348 D HN 0.610 nan 8.370 nan 0.000 0.461 349 V N 1.939 121.741 119.914 -0.187 0.000 2.394 349 V HA 0.595 4.715 4.120 0.001 0.000 0.282 349 V C 0.269 176.292 176.094 -0.119 0.000 1.031 349 V CA -0.439 61.754 62.300 -0.178 0.000 0.881 349 V CB 1.222 32.953 31.823 -0.154 0.000 0.982 349 V HN 0.713 nan 8.190 nan 0.000 0.451 350 S N 4.052 119.687 115.700 -0.107 0.000 2.618 350 S HA 0.833 5.304 4.470 0.001 0.000 0.277 350 S C -1.097 173.468 174.600 -0.059 0.000 1.138 350 S CA -1.040 57.114 58.200 -0.075 0.000 0.844 350 S CB 2.551 65.706 63.200 -0.075 0.000 1.127 350 S HN 0.587 nan 8.310 nan 0.000 0.474 351 K N 1.219 121.593 120.400 -0.042 0.000 2.581 351 K HA 0.284 4.604 4.320 0.001 0.000 0.249 351 K C -1.090 175.496 176.600 -0.024 0.000 0.966 351 K CA -0.618 55.651 56.287 -0.030 0.000 0.811 351 K CB 1.869 34.356 32.500 -0.022 0.000 1.223 351 K HN 0.819 nan 8.250 nan 0.000 0.438 352 K N 1.349 121.736 120.400 -0.021 0.000 2.484 352 K HA 0.126 4.447 4.320 0.001 0.000 0.280 352 K C 0.624 177.216 176.600 -0.013 0.000 1.013 352 K CA 0.953 57.229 56.287 -0.018 0.000 1.029 352 K CB 0.431 32.922 32.500 -0.015 0.000 0.902 352 K HN 0.760 nan 8.250 nan 0.000 0.481 353 G N 2.290 111.082 108.800 -0.013 0.000 2.217 353 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 353 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 353 G C 0.664 175.557 174.900 -0.011 0.000 0.990 353 G CA 0.412 45.506 45.100 -0.010 0.000 0.627 353 G HN 0.678 nan 8.290 nan 0.000 0.522 354 Q N -0.745 119.046 119.800 -0.014 0.000 2.171 354 Q HA 0.415 4.755 4.340 0.001 0.000 0.250 354 Q C 1.447 177.435 176.000 -0.020 0.000 0.791 354 Q CA 0.534 56.328 55.803 -0.015 0.000 0.950 354 Q CB 1.875 30.605 28.738 -0.013 0.000 1.151 354 Q HN 1.623 nan 8.270 nan 0.000 0.480 355 G N 1.454 110.239 108.800 -0.024 0.000 2.601 355 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 355 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 355 G C -0.069 174.808 174.900 -0.038 0.000 1.294 355 G CA -0.292 44.790 45.100 -0.030 0.000 0.912 355 G HN 0.116 nan 8.290 nan 0.000 0.574 356 V N 1.238 121.126 119.914 -0.042 0.000 2.434 356 V HA 0.263 4.384 4.120 0.001 0.000 0.281 356 V C 1.756 177.824 176.094 -0.043 0.000 1.005 356 V CA 1.411 63.680 62.300 -0.051 0.000 1.089 356 V CB 0.195 31.986 31.823 -0.053 0.000 0.978 356 V HN 0.962 nan 8.190 nan 0.000 0.474 357 I N 0.912 121.454 120.570 -0.046 0.000 4.018 357 I HA 0.519 4.690 4.170 0.001 0.000 0.337 357 I C 0.527 176.621 176.117 -0.038 0.000 1.327 357 I CA 0.202 61.481 61.300 -0.035 0.000 1.100 357 I CB 0.313 38.297 38.000 -0.027 0.000 1.025 357 I HN 0.590 nan 8.210 nan 0.000 0.396 358 N N 1.267 119.935 118.700 -0.055 0.000 3.348 358 N HA 0.450 5.190 4.740 0.001 0.000 0.233 358 N C -1.978 173.484 175.510 -0.080 0.000 1.440 358 N CA -0.627 52.387 53.050 -0.059 0.000 0.887 358 N CB 1.680 40.132 38.487 -0.058 0.000 1.410 358 N HN 0.150 nan 8.380 nan 0.000 0.502 359 K N 0.838 121.191 120.400 -0.078 0.000 2.542 359 K HA 0.608 4.929 4.320 0.001 0.000 0.259 359 K C -1.153 175.398 176.600 -0.082 0.000 0.932 359 K CA -0.528 55.705 56.287 -0.090 0.000 0.820 359 K CB 2.120 34.579 32.500 -0.069 0.000 1.345 359 K HN 0.351 nan 8.250 nan 0.000 0.432 360 L N 1.690 122.857 121.223 -0.094 0.000 2.279 360 L HA 0.661 5.002 4.340 0.001 0.000 0.262 360 L C -0.244 176.606 176.870 -0.035 0.000 1.019 360 L CA -0.861 53.942 54.840 -0.061 0.000 0.823 360 L CB 1.940 43.968 42.059 -0.051 0.000 1.358 360 L HN 0.780 nan 8.230 nan 0.000 0.432 361 K N -1.780 118.617 120.400 -0.005 0.000 2.160 361 K HA 0.348 4.668 4.320 0.001 0.000 0.251 361 K C -1.618 174.990 176.600 0.014 0.000 0.760 361 K CA -1.025 55.264 56.287 0.003 0.000 0.613 361 K CB 0.209 32.701 32.500 -0.014 0.000 1.455 361 K HN 0.303 nan 8.250 nan 0.000 0.378 362 D N 1.755 122.138 120.400 -0.029 0.000 2.488 362 D HA 0.011 4.652 4.640 0.001 0.000 0.238 362 D C -0.248 176.003 176.300 -0.083 0.000 1.138 362 D CA 0.809 54.747 54.000 -0.104 0.000 0.873 362 D CB -0.058 40.589 40.800 -0.255 0.000 1.183 362 D HN 0.665 nan 8.370 nan 0.000 0.458 363 H N -0.987 118.128 119.070 0.076 0.000 3.211 363 H HA -0.143 4.414 4.556 0.001 0.000 0.240 363 H C -0.094 175.285 175.328 0.084 0.000 1.148 363 H CA 0.871 56.967 56.048 0.080 0.000 1.160 363 H CB -1.473 28.336 29.762 0.078 0.000 1.232 363 H HN 0.462 nan 8.280 nan 0.000 0.321 364 D N -0.121 120.374 120.400 0.158 0.000 2.506 364 D HA 0.497 5.137 4.640 0.001 0.000 0.272 364 D C 0.846 177.217 176.300 0.119 0.000 1.214 364 D CA -0.053 53.981 54.000 0.057 0.000 1.067 364 D CB 1.028 41.825 40.800 -0.004 0.000 1.117 364 D HN 0.265 nan 8.370 nan 0.000 0.578 365 Y N -1.614 118.741 120.300 0.092 0.000 2.609 365 Y HA 0.625 5.176 4.550 0.001 0.000 0.336 365 Y C -1.211 174.718 175.900 0.049 0.000 1.129 365 Y CA -1.514 56.513 58.100 -0.121 0.000 1.040 365 Y CB 0.784 39.226 38.460 -0.030 0.000 1.310 365 Y HN 0.335 nan 8.280 nan 0.000 0.460 366 F N -1.906 118.118 119.950 0.123 0.000 2.745 366 F HA 0.832 5.359 4.527 0.001 0.000 0.316 366 F C 0.509 176.469 175.800 0.266 0.000 1.155 366 F CA -1.314 56.794 58.000 0.181 0.000 0.937 366 F CB 1.588 40.581 39.000 -0.013 0.000 1.361 366 F HN 1.149 nan 8.300 nan 0.000 0.472 367 G N 0.351 109.433 108.800 0.471 0.000 2.141 367 G HA2 -0.248 3.712 3.960 0.001 0.000 0.231 367 G HA3 -0.248 3.712 3.960 0.001 0.000 0.231 367 G C 0.664 175.736 174.900 0.286 0.000 0.984 367 G CA 0.331 45.660 45.100 0.382 0.000 0.660 367 G HN 1.114 nan 8.290 nan 0.000 0.525 368 E N 0.528 120.944 120.200 0.361 0.000 2.299 368 E HA 0.089 4.440 4.350 0.001 0.000 0.193 368 E C 2.219 178.812 176.600 -0.012 0.000 0.998 368 E CA 1.177 57.607 56.400 0.051 0.000 0.851 368 E CB -0.603 29.208 29.700 0.184 0.000 0.795 368 E HN 0.497 nan 8.360 nan 0.000 0.492 369 V N 2.138 122.105 119.914 0.089 0.000 2.343 369 V HA -0.211 3.909 4.120 0.001 0.000 0.247 369 V C 2.736 178.831 176.094 0.002 0.000 1.051 369 V CA 1.914 64.247 62.300 0.056 0.000 1.036 369 V CB -0.957 30.910 31.823 0.074 0.000 0.654 369 V HN 0.426 nan 8.190 nan 0.000 0.451 370 A N -0.098 122.717 122.820 -0.009 0.000 1.883 370 A HA -0.187 4.134 4.320 0.001 0.000 0.217 370 A C 2.106 179.645 177.584 -0.076 0.000 1.186 370 A CA 1.941 53.962 52.037 -0.028 0.000 0.624 370 A CB -0.608 18.388 19.000 -0.007 0.000 0.822 370 A HN 0.412 nan 8.150 nan 0.000 0.444 371 L N -0.488 120.623 121.223 -0.186 0.000 2.046 371 L HA -0.101 4.239 4.340 0.001 0.000 0.208 371 L C 2.494 179.292 176.870 -0.121 0.000 1.077 371 L CA 1.397 56.066 54.840 -0.284 0.000 0.747 371 L CB -0.808 40.750 42.059 -0.834 0.000 0.896 371 L HN 0.358 nan 8.230 nan 0.000 0.432 372 L N -0.707 120.481 121.223 -0.058 0.000 2.093 372 L HA -0.154 4.187 4.340 0.001 0.000 0.208 372 L C 1.535 178.430 176.870 0.041 0.000 1.085 372 L CA 1.041 55.936 54.840 0.091 0.000 0.755 372 L CB -0.305 41.818 42.059 0.106 0.000 0.904 372 L HN 0.420 nan 8.230 nan 0.000 0.435 373 N N -1.324 117.383 118.700 0.012 0.000 2.184 373 N HA -0.007 4.734 4.740 0.001 0.000 0.206 373 N C -0.567 174.945 175.510 0.003 0.000 1.151 373 N CA 0.111 53.167 53.050 0.009 0.000 0.878 373 N CB 0.504 38.996 38.487 0.008 0.000 1.014 373 N HN 0.102 nan 8.380 nan 0.000 0.512 374 D N 1.432 121.830 120.400 -0.004 0.000 2.735 374 D HA -0.175 4.466 4.640 0.001 0.000 0.235 374 D C -0.300 175.998 176.300 -0.004 0.000 1.175 374 D CA 0.839 54.836 54.000 -0.006 0.000 0.683 374 D CB -1.077 39.722 40.800 -0.001 0.000 1.008 374 D HN 0.363 nan 8.370 nan 0.000 0.416 375 L N -0.591 120.629 121.223 -0.005 0.000 2.279 375 L HA 0.550 4.891 4.340 0.001 0.000 0.262 375 L C -1.943 174.928 176.870 0.002 0.000 1.019 375 L CA -2.083 52.757 54.840 -0.000 0.000 0.823 375 L CB 1.594 43.655 42.059 0.002 0.000 1.358 375 L HN -0.228 nan 8.230 nan 0.000 0.432 376 P HA 0.110 nan 4.420 nan 0.000 0.273 376 P C -1.028 176.281 177.300 0.014 0.000 1.250 376 P CA -0.564 62.541 63.100 0.009 0.000 0.793 376 P CB 0.346 32.051 31.700 0.008 0.000 1.011 377 R N 1.843 122.356 120.500 0.021 0.000 2.538 377 R HA -0.005 4.335 4.340 0.001 0.000 0.282 377 R C 1.105 177.415 176.300 0.017 0.000 1.009 377 R CA 0.315 56.432 56.100 0.028 0.000 1.063 377 R CB -0.061 30.259 30.300 0.034 0.000 0.945 377 R HN 0.491 nan 8.270 nan 0.000 0.414 378 Q N 0.240 120.052 119.800 0.020 0.000 2.403 378 Q HA 0.229 4.570 4.340 0.001 0.000 0.203 378 Q C 0.040 176.040 176.000 0.000 0.000 0.932 378 Q CA 0.253 56.062 55.803 0.011 0.000 0.945 378 Q CB 0.746 29.494 28.738 0.017 0.000 1.045 378 Q HN 0.636 nan 8.270 nan 0.000 0.511 379 A N -0.591 122.224 122.820 -0.008 0.000 2.586 379 A HA 0.620 4.941 4.320 0.001 0.000 0.290 379 A C -0.840 176.710 177.584 -0.057 0.000 1.086 379 A CA -0.572 51.446 52.037 -0.033 0.000 0.665 379 A CB 0.995 19.970 19.000 -0.041 0.000 1.279 379 A HN -0.037 nan 8.150 nan 0.000 0.423 380 T N 0.680 115.185 114.554 -0.081 0.000 2.882 380 T HA 0.579 4.930 4.350 0.001 0.000 0.287 380 T C -0.631 173.956 174.700 -0.189 0.000 0.992 380 T CA -0.173 61.859 62.100 -0.114 0.000 1.076 380 T CB 1.047 69.859 68.868 -0.094 0.000 0.961 380 T HN 0.741 nan 8.240 nan 0.000 0.490 381 V N 3.217 122.967 119.914 -0.274 0.000 2.531 381 V HA 0.578 4.699 4.120 0.001 0.000 0.301 381 V C -0.288 175.559 176.094 -0.411 0.000 1.034 381 V CA -0.750 61.282 62.300 -0.448 0.000 0.865 381 V CB 2.153 33.488 31.823 -0.814 0.000 0.995 381 V HN 1.010 nan 8.190 nan 0.000 0.424 382 T N 3.529 117.871 114.554 -0.352 0.000 2.937 382 T HA 0.641 4.992 4.350 0.001 0.000 0.297 382 T C 0.075 174.633 174.700 -0.236 0.000 0.991 382 T CA -0.305 61.643 62.100 -0.254 0.000 0.990 382 T CB 1.670 70.441 68.868 -0.162 0.000 0.991 382 T HN 0.973 nan 8.240 nan 0.000 0.440 383 A N 2.253 124.947 122.820 -0.210 0.000 2.531 383 A HA 0.469 4.789 4.320 0.001 0.000 0.236 383 A C 1.352 178.895 177.584 -0.069 0.000 1.062 383 A CA 0.327 52.291 52.037 -0.122 0.000 0.760 383 A CB -0.045 18.939 19.000 -0.028 0.000 0.995 383 A HN 1.023 nan 8.150 nan 0.000 0.501 384 T N -1.199 113.325 114.554 -0.050 0.000 3.058 384 T HA 0.377 4.728 4.350 0.001 0.000 0.278 384 T C 0.344 175.041 174.700 -0.005 0.000 0.974 384 T CA 0.038 62.118 62.100 -0.033 0.000 0.893 384 T CB -0.095 68.745 68.868 -0.047 0.000 1.138 384 T HN 0.682 nan 8.240 nan 0.000 0.529 385 K N 0.383 120.791 120.400 0.013 0.000 2.499 385 K HA 0.508 4.829 4.320 0.001 0.000 0.277 385 K C -1.065 175.580 176.600 0.075 0.000 1.025 385 K CA -1.131 55.180 56.287 0.041 0.000 0.900 385 K CB 2.027 34.555 32.500 0.048 0.000 1.494 385 K HN -0.061 nan 8.250 nan 0.000 0.442 386 R N 1.157 121.718 120.500 0.102 0.000 2.484 386 R HA 0.083 4.424 4.340 0.001 0.000 0.293 386 R C -1.083 175.339 176.300 0.204 0.000 1.023 386 R CA 0.851 57.041 56.100 0.149 0.000 1.037 386 R CB 0.204 30.596 30.300 0.155 0.000 0.951 386 R HN 0.486 nan 8.270 nan 0.000 0.418 387 T N 5.507 120.161 114.554 0.168 0.000 2.949 387 T HA 0.179 4.530 4.350 0.001 0.000 0.300 387 T C -0.885 173.823 174.700 0.013 0.000 0.988 387 T CA -0.677 61.478 62.100 0.092 0.000 0.993 387 T CB 1.296 70.214 68.868 0.084 0.000 0.984 387 T HN 0.461 nan 8.240 nan 0.000 0.442 388 K N 3.382 123.584 120.400 -0.330 0.000 2.227 388 K HA 0.617 4.938 4.320 0.001 0.000 0.280 388 K C -0.194 176.316 176.600 -0.149 0.000 1.041 388 K CA -0.609 55.484 56.287 -0.322 0.000 0.905 388 K CB 0.609 32.656 32.500 -0.756 0.000 1.068 388 K HN 0.512 nan 8.250 nan 0.000 0.470 389 V N 0.635 120.575 119.914 0.044 0.000 2.715 389 V HA 0.817 4.938 4.120 0.001 0.000 0.310 389 V C -0.417 175.725 176.094 0.081 0.000 1.054 389 V CA -1.091 61.263 62.300 0.090 0.000 0.928 389 V CB 1.458 33.432 31.823 0.252 0.000 1.007 389 V HN 0.816 nan 8.190 nan 0.000 0.437 390 A N 2.797 125.630 122.820 0.021 0.000 2.310 390 A HA 0.864 5.185 4.320 0.001 0.000 0.299 390 A C 0.390 177.873 177.584 -0.169 0.000 1.147 390 A CA 0.128 52.124 52.037 -0.067 0.000 0.818 390 A CB 0.813 19.684 19.000 -0.214 0.000 1.096 390 A HN 1.705 nan 8.150 nan 0.000 0.495 391 T N 0.156 114.591 114.554 -0.198 0.000 2.876 391 T HA 0.669 5.019 4.350 0.001 0.000 0.289 391 T C -0.800 173.761 174.700 -0.232 0.000 1.014 391 T CA -0.663 61.233 62.100 -0.339 0.000 0.986 391 T CB 1.156 69.838 68.868 -0.310 0.000 1.021 391 T HN 0.678 nan 8.240 nan 0.000 0.458 392 L N 2.463 123.564 121.223 -0.203 0.000 2.438 392 L HA 0.685 5.026 4.340 0.001 0.000 0.270 392 L C 0.596 177.443 176.870 -0.039 0.000 0.972 392 L CA -0.714 54.092 54.840 -0.057 0.000 0.831 392 L CB 1.573 43.694 42.059 0.103 0.000 1.273 392 L HN 1.095 nan 8.230 nan 0.000 0.405 393 G N 1.979 110.761 108.800 -0.029 0.000 2.634 393 G HA2 0.085 4.046 3.960 0.001 0.000 0.255 393 G HA3 0.085 4.046 3.960 0.001 0.000 0.255 393 G C 0.510 175.430 174.900 0.032 0.000 1.205 393 G CA -0.256 44.833 45.100 -0.019 0.000 0.884 393 G HN 0.846 nan 8.290 nan 0.000 0.549 394 K N -0.371 120.038 120.400 0.015 0.000 2.032 394 K HA -0.136 4.185 4.320 0.001 0.000 0.209 394 K C 2.714 179.368 176.600 0.089 0.000 1.048 394 K CA 1.791 58.105 56.287 0.045 0.000 0.927 394 K CB -0.240 32.259 32.500 -0.002 0.000 0.712 394 K HN 0.419 nan 8.250 nan 0.000 0.441 395 S N -0.143 115.582 115.700 0.041 0.000 2.382 395 S HA -0.109 4.362 4.470 0.001 0.000 0.228 395 S C 1.949 176.562 174.600 0.021 0.000 1.027 395 S CA 1.231 59.447 58.200 0.027 0.000 0.991 395 S CB -0.365 62.838 63.200 0.005 0.000 0.823 395 S HN 0.603 nan 8.310 nan 0.000 0.469 396 G N 0.427 109.242 108.800 0.024 0.000 2.448 396 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 396 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 396 G C 1.174 176.073 174.900 -0.003 0.000 1.135 396 G CA 0.318 45.417 45.100 -0.001 0.000 0.784 396 G HN 0.516 nan 8.290 nan 0.000 0.543 397 F N 1.262 121.149 119.950 -0.105 0.000 2.206 397 F HA 0.021 4.550 4.527 0.002 0.000 0.298 397 F C 2.771 178.467 175.800 -0.174 0.000 1.090 397 F CA 1.466 59.362 58.000 -0.172 0.000 1.323 397 F CB -0.064 38.828 39.000 -0.180 0.000 1.028 397 F HN 0.175 nan 8.300 nan 0.000 0.492 398 Q N -0.229 119.549 119.800 -0.036 0.000 2.364 398 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 398 Q C 1.619 177.527 176.000 -0.153 0.000 0.977 398 Q CA 1.299 57.041 55.803 -0.102 0.000 0.885 398 Q CB 0.006 28.750 28.738 0.009 0.000 0.941 398 Q HN 0.477 nan 8.270 nan 0.000 0.464 399 R N -1.549 118.862 120.500 -0.148 0.000 2.576 399 R HA 0.204 4.545 4.340 0.001 0.000 0.237 399 R C 1.238 177.458 176.300 -0.134 0.000 0.917 399 R CA -0.038 55.989 56.100 -0.122 0.000 1.002 399 R CB 0.712 30.968 30.300 -0.073 0.000 1.428 399 R HN 0.072 nan 8.270 nan 0.000 0.603 400 L N 0.905 122.035 121.223 -0.155 0.000 2.592 400 L HA 0.242 4.583 4.340 0.001 0.000 0.227 400 L C 0.786 177.550 176.870 -0.178 0.000 1.127 400 L CA 0.469 55.222 54.840 -0.144 0.000 0.884 400 L CB 0.324 42.313 42.059 -0.117 0.000 1.065 400 L HN 0.084 nan 8.230 nan 0.000 0.457 401 L N -0.792 120.274 121.223 -0.262 0.000 3.110 401 L HA 0.300 4.641 4.340 0.001 0.000 0.266 401 L C 2.016 178.725 176.870 -0.268 0.000 1.257 401 L CA -0.194 54.464 54.840 -0.303 0.000 1.038 401 L CB 0.350 42.099 42.059 -0.517 0.000 1.395 401 L HN 0.119 nan 8.230 nan 0.000 0.566 402 G N 1.895 110.579 108.800 -0.192 0.000 2.553 402 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 402 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 402 G C -0.513 174.307 174.900 -0.134 0.000 1.195 402 G CA 1.003 46.010 45.100 -0.155 0.000 0.779 402 G HN 0.303 nan 8.290 nan 0.000 0.577 403 P HA -0.123 nan 4.420 nan 0.000 0.213 403 P C 2.205 179.442 177.300 -0.106 0.000 1.176 403 P CA 2.264 65.314 63.100 -0.085 0.000 0.919 403 P CB -0.379 31.284 31.700 -0.062 0.000 0.791 404 A N -0.852 121.887 122.820 -0.134 0.000 2.070 404 A HA -0.132 4.188 4.320 0.001 0.000 0.220 404 A C 2.280 179.741 177.584 -0.205 0.000 1.159 404 A CA 1.481 53.425 52.037 -0.154 0.000 0.656 404 A CB -1.619 17.277 19.000 -0.174 0.000 0.800 404 A HN 0.072 nan 8.150 nan 0.000 0.453 405 V N 0.492 120.260 119.914 -0.244 0.000 2.407 405 V HA -0.240 3.881 4.120 0.001 0.000 0.248 405 V C 2.058 178.053 176.094 -0.165 0.000 1.055 405 V CA 2.188 64.321 62.300 -0.279 0.000 1.049 405 V CB -0.767 30.858 31.823 -0.330 0.000 0.662 405 V HN 0.483 nan 8.190 nan 0.000 0.455 406 D N -0.078 120.254 120.400 -0.114 0.000 2.144 406 D HA -0.150 4.491 4.640 0.001 0.000 0.199 406 D C 2.151 178.427 176.300 -0.039 0.000 0.984 406 D CA 1.523 55.484 54.000 -0.064 0.000 0.834 406 D CB -0.444 40.326 40.800 -0.049 0.000 0.955 406 D HN 0.383 nan 8.370 nan 0.000 0.465 407 V N 0.434 120.322 119.914 -0.044 0.000 2.427 407 V HA -0.166 3.955 4.120 0.001 0.000 0.248 407 V C 2.156 178.260 176.094 0.017 0.000 1.051 407 V CA 1.147 63.445 62.300 -0.003 0.000 1.048 407 V CB -0.325 31.508 31.823 0.016 0.000 0.666 407 V HN 0.152 nan 8.190 nan 0.000 0.456 408 L N -0.239 120.948 121.223 -0.059 0.000 2.046 408 L HA -0.172 4.169 4.340 0.001 0.000 0.208 408 L C 2.741 179.635 176.870 0.041 0.000 1.077 408 L CA 2.134 56.951 54.840 -0.038 0.000 0.747 408 L CB -0.615 41.348 42.059 -0.160 0.000 0.896 408 L HN 0.285 nan 8.230 nan 0.000 0.432 409 K N -0.030 120.376 120.400 0.010 0.000 2.155 409 K HA -0.086 4.235 4.320 0.001 0.000 0.203 409 K C 2.082 178.705 176.600 0.039 0.000 1.052 409 K CA 0.958 57.261 56.287 0.027 0.000 0.948 409 K CB -0.066 32.435 32.500 0.002 0.000 0.728 409 K HN 0.243 nan 8.250 nan 0.000 0.448 410 L N 1.051 122.298 121.223 0.038 0.000 2.156 410 L HA -0.110 4.231 4.340 0.001 0.000 0.208 410 L C 1.256 178.169 176.870 0.072 0.000 1.095 410 L CA 0.746 55.614 54.840 0.046 0.000 0.770 410 L CB -0.197 41.886 42.059 0.040 0.000 0.914 410 L HN 0.150 nan 8.230 nan 0.000 0.439 411 N N -0.410 118.355 118.700 0.109 0.000 2.461 411 N HA -0.056 4.685 4.740 0.001 0.000 0.188 411 N C 0.102 175.696 175.510 0.141 0.000 1.134 411 N CA 0.270 53.407 53.050 0.145 0.000 0.878 411 N CB -0.410 38.221 38.487 0.240 0.000 0.972 411 N HN 0.212 nan 8.380 nan 0.000 0.456 412 D N 1.421 121.887 120.400 0.110 0.000 2.339 412 D HA 0.071 4.712 4.640 0.001 0.000 0.256 412 D C -1.595 174.748 176.300 0.073 0.000 1.214 412 D CA -1.865 52.199 54.000 0.106 0.000 0.877 412 D CB 1.441 42.289 40.800 0.081 0.000 1.111 412 D HN 0.047 nan 8.370 nan 0.000 0.478 413 P HA -0.081 nan 4.420 nan 0.000 0.230 413 P C 1.083 178.391 177.300 0.015 0.000 1.158 413 P CA 0.811 63.941 63.100 0.049 0.000 0.769 413 P CB -0.281 31.451 31.700 0.054 0.000 0.807 414 T N -3.778 110.782 114.554 0.010 0.000 3.139 414 T HA -0.017 4.334 4.350 0.001 0.000 0.267 414 T C 0.824 175.471 174.700 -0.089 0.000 1.164 414 T CA 0.457 62.539 62.100 -0.030 0.000 1.075 414 T CB -0.398 68.460 68.868 -0.016 0.000 0.904 414 T HN -0.012 nan 8.240 nan 0.000 0.540 415 R N 0.290 120.746 120.500 -0.074 0.000 2.873 415 R HA 0.589 4.930 4.340 0.001 0.000 0.264 415 R C -0.071 176.160 176.300 -0.115 0.000 1.026 415 R CA -0.832 55.186 56.100 -0.137 0.000 1.002 415 R CB 0.686 30.951 30.300 -0.057 0.000 1.174 415 R HN 0.308 nan 8.270 nan 0.000 0.488 416 H N 0.000 119.083 119.070 0.022 0.000 2.539 416 H HA 0.000 4.557 4.556 0.001 0.000 0.296 416 H CA 0.000 56.059 56.048 0.019 0.000 1.023 416 H CB 0.000 29.771 29.762 0.015 0.000 1.292 416 H HN 0.000 nan 8.280 nan 0.000 0.496