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 2qeq_1_A DATA FIRST_RESID 187 DATA SEQUENCE KQITVLDLHP GAGKTRRILP QIIKEAINRR LRTAVLAPTR VVAAEMAEAL DATA SEQUENCE RGLPIRYQTS AXXXXXNGNE IVDVMCHATL THRLMSPHRV PNYNLFVMDE DATA SEQUENCE AHFTDPASIA ARGYISTRVE LGEAAAIFMT ATPPGTSDPF PESNAPISDL DATA SEQUENCE QTEIPDRAWN SGYEWITEYI GKTVWFVPSV KMGNEIALCL QRAGKKVIQL DATA SEQUENCE NRXXXXXXXX XXXNDDWDFV VTTDISEMGA NFKASRVIDS RKSVKPTIIT DATA SEQUENCE EGEGRVILGE PSAVTAASAA QRRGRTGRNP SQAGDEYCYG GHTNEDDSNC DATA SEQUENCE AHWTEARIML DNINMPNGLI AQFYQPEREK VYTMDGEYRL RGEERKNFLE DATA SEQUENCE LLRTADLPVW LAYKVAAAGV SYHDRRWCFD GPRTNTILED NNEVEVITKL DATA SEQUENCE GERKILRPRW IDARVYSDHQ ALKSFKDFAS G 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 187 K HA 0.000 nan 4.320 nan 0.000 0.191 187 K C 0.000 176.585 176.600 -0.024 0.000 0.988 187 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 187 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 188 Q N 0.645 120.425 119.800 -0.034 0.000 2.399 188 Q HA 0.558 4.898 4.340 0.001 0.000 0.276 188 Q C -1.073 174.874 176.000 -0.089 0.000 1.098 188 Q CA -0.442 55.334 55.803 -0.046 0.000 0.827 188 Q CB 2.335 31.053 28.738 -0.032 0.000 1.386 188 Q HN 0.126 nan 8.270 nan 0.000 0.443 189 I N 1.117 121.616 120.570 -0.118 0.000 2.331 189 I HA 0.347 4.517 4.170 0.001 0.000 0.292 189 I C -0.406 175.609 176.117 -0.171 0.000 0.998 189 I CA -0.374 60.781 61.300 -0.242 0.000 1.267 189 I CB 1.514 39.298 38.000 -0.360 0.000 1.386 189 I HN 0.395 nan 8.210 nan 0.000 0.476 190 T N 5.870 120.316 114.554 -0.181 0.000 2.824 190 T HA 0.481 4.831 4.350 0.001 0.000 0.280 190 T C -0.219 174.459 174.700 -0.036 0.000 0.995 190 T CA -0.489 61.566 62.100 -0.075 0.000 1.009 190 T CB 1.807 70.647 68.868 -0.047 0.000 0.955 190 T HN 0.211 nan 8.240 nan 0.000 0.452 191 V N 4.649 124.586 119.914 0.038 0.000 2.378 191 V HA 0.370 4.491 4.120 0.001 0.000 0.288 191 V C -0.176 175.968 176.094 0.082 0.000 1.016 191 V CA -0.822 61.545 62.300 0.112 0.000 0.840 191 V CB 1.258 33.177 31.823 0.160 0.000 0.994 191 V HN 0.764 nan 8.190 nan 0.000 0.431 192 L N 4.397 125.670 121.223 0.082 0.000 2.282 192 L HA 0.359 4.700 4.340 0.001 0.000 0.287 192 L C 0.750 177.648 176.870 0.046 0.000 1.075 192 L CA -0.160 54.709 54.840 0.049 0.000 0.839 192 L CB 0.485 42.563 42.059 0.032 0.000 1.219 192 L HN 0.650 nan 8.230 nan 0.000 0.434 193 D N 4.614 125.039 120.400 0.042 0.000 2.490 193 D HA 0.037 4.677 4.640 0.001 0.000 0.255 193 D C 0.515 176.823 176.300 0.013 0.000 1.248 193 D CA 0.185 54.210 54.000 0.042 0.000 0.887 193 D CB 0.160 40.993 40.800 0.054 0.000 0.978 193 D HN 0.437 nan 8.370 nan 0.000 0.491 194 L N 3.193 124.397 121.223 -0.031 0.000 2.791 194 L HA -0.065 4.275 4.340 0.001 0.000 0.276 194 L C 1.614 178.410 176.870 -0.124 0.000 1.136 194 L CA 0.094 54.855 54.840 -0.132 0.000 1.008 194 L CB -0.462 41.532 42.059 -0.109 0.000 1.348 194 L HN 0.222 nan 8.230 nan 0.000 0.476 195 H N 3.155 122.225 119.070 0.001 0.000 2.836 195 H HA 0.195 4.751 4.556 0.001 0.000 0.368 195 H C -2.310 173.014 175.328 -0.006 0.000 1.164 195 H CA -2.127 53.915 56.048 -0.010 0.000 1.425 195 H CB -0.333 29.423 29.762 -0.009 0.000 1.414 195 H HN 0.326 nan 8.280 nan 0.000 0.614 196 P HA 0.089 nan 4.420 nan 0.000 0.269 196 P C 0.124 177.493 177.300 0.114 0.000 1.200 196 P CA 1.340 64.495 63.100 0.091 0.000 0.779 196 P CB 0.255 31.996 31.700 0.068 0.000 0.841 197 G N 0.539 109.384 108.800 0.074 0.000 3.220 197 G HA2 0.229 4.190 3.960 0.001 0.000 0.636 197 G HA3 0.229 4.190 3.960 0.001 0.000 0.636 197 G C -0.036 174.884 174.900 0.033 0.000 1.226 197 G CA -0.260 44.877 45.100 0.061 0.000 1.177 197 G HN 0.549 nan 8.290 nan 0.000 0.527 198 A N 1.199 124.041 122.820 0.036 0.000 2.810 198 A HA 0.591 4.912 4.320 0.001 0.000 0.247 198 A C 1.797 179.388 177.584 0.012 0.000 1.576 198 A CA 1.325 53.379 52.037 0.028 0.000 1.294 198 A CB -0.347 18.676 19.000 0.039 0.000 0.976 198 A HN 1.971 nan 8.150 nan 0.000 0.631 199 G N -0.628 108.174 108.800 0.003 0.000 3.126 199 G HA2 0.114 4.075 3.960 0.001 0.000 0.224 199 G HA3 0.114 4.075 3.960 0.001 0.000 0.224 199 G C 1.260 176.153 174.900 -0.012 0.000 1.142 199 G CA -0.001 45.096 45.100 -0.005 0.000 0.759 199 G HN 0.523 nan 8.290 nan 0.000 0.550 200 K N 0.573 120.965 120.400 -0.013 0.000 2.002 200 K HA -0.037 4.283 4.320 0.001 0.000 0.209 200 K C 2.536 179.130 176.600 -0.010 0.000 1.048 200 K CA 1.948 58.226 56.287 -0.014 0.000 0.930 200 K CB -0.661 31.834 32.500 -0.009 0.000 0.714 200 K HN 0.135 nan 8.250 nan 0.000 0.438 201 T N 0.357 114.906 114.554 -0.009 0.000 2.904 201 T HA -0.045 4.305 4.350 0.001 0.000 0.267 201 T C 1.854 176.545 174.700 -0.015 0.000 1.059 201 T CA 1.062 63.154 62.100 -0.014 0.000 1.137 201 T CB -0.107 68.750 68.868 -0.018 0.000 0.879 201 T HN 0.073 nan 8.240 nan 0.000 0.467 202 R N 1.158 121.651 120.500 -0.012 0.000 2.062 202 R HA 0.116 4.457 4.340 0.001 0.000 0.231 202 R C 2.369 178.662 176.300 -0.012 0.000 1.136 202 R CA 1.543 57.636 56.100 -0.012 0.000 0.948 202 R CB -0.016 30.279 30.300 -0.009 0.000 0.845 202 R HN 0.273 nan 8.270 nan 0.000 0.430 203 R N -1.472 119.021 120.500 -0.011 0.000 2.084 203 R HA 0.229 4.569 4.340 0.001 0.000 0.209 203 R C 2.135 178.428 176.300 -0.011 0.000 1.173 203 R CA 0.984 57.077 56.100 -0.011 0.000 1.053 203 R CB -0.128 30.165 30.300 -0.012 0.000 0.948 203 R HN 0.099 nan 8.270 nan 0.000 0.460 204 I N 0.564 121.127 120.570 -0.012 0.000 2.400 204 I HA -0.110 4.060 4.170 0.001 0.000 0.248 204 I C 2.110 178.223 176.117 -0.006 0.000 1.109 204 I CA 0.555 61.849 61.300 -0.010 0.000 1.425 204 I CB -0.250 37.742 38.000 -0.013 0.000 1.094 204 I HN 0.044 nan 8.210 nan 0.000 0.425 205 L N 2.503 123.722 121.223 -0.006 0.000 1.971 205 L HA -0.134 4.207 4.340 0.001 0.000 0.215 205 L C -0.446 176.421 176.870 -0.005 0.000 1.072 205 L CA 2.447 57.284 54.840 -0.004 0.000 0.758 205 L CB -1.718 40.337 42.059 -0.007 0.000 0.889 205 L HN 0.144 nan 8.230 nan 0.000 0.433 206 P HA -0.205 nan 4.420 nan 0.000 0.216 206 P C 1.275 178.571 177.300 -0.006 0.000 1.150 206 P CA 1.482 64.577 63.100 -0.008 0.000 0.837 206 P CB -0.250 31.444 31.700 -0.011 0.000 0.786 207 Q N -0.301 119.496 119.800 -0.005 0.000 2.084 207 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 207 Q C 2.496 178.494 176.000 -0.002 0.000 0.978 207 Q CA 1.155 56.955 55.803 -0.004 0.000 0.844 207 Q CB -0.752 27.983 28.738 -0.004 0.000 0.898 207 Q HN 0.385 nan 8.270 nan 0.000 0.426 208 I N 0.129 120.698 120.570 -0.001 0.000 2.179 208 I HA -0.281 3.890 4.170 0.001 0.000 0.242 208 I C 2.091 178.207 176.117 -0.000 0.000 1.088 208 I CA 0.912 62.213 61.300 0.001 0.000 1.357 208 I CB -0.223 37.779 38.000 0.005 0.000 1.051 208 I HN 0.095 nan 8.210 nan 0.000 0.409 209 I N 0.564 121.133 120.570 -0.001 0.000 2.286 209 I HA -0.245 3.926 4.170 0.001 0.000 0.245 209 I C 2.469 178.586 176.117 -0.001 0.000 1.104 209 I CA 1.429 62.728 61.300 -0.001 0.000 1.397 209 I CB -0.492 37.508 38.000 -0.001 0.000 1.072 209 I HN 0.068 nan 8.210 nan 0.000 0.417 210 K N 0.305 120.704 120.400 -0.002 0.000 2.044 210 K HA -0.284 4.037 4.320 0.001 0.000 0.210 210 K C 1.982 178.581 176.600 -0.001 0.000 1.049 210 K CA 1.916 58.202 56.287 -0.002 0.000 0.927 210 K CB -0.059 32.439 32.500 -0.003 0.000 0.713 210 K HN 0.093 nan 8.250 nan 0.000 0.443 211 E N -0.467 119.732 120.200 -0.002 0.000 2.427 211 E HA 0.023 4.374 4.350 0.001 0.000 0.196 211 E C 1.181 177.780 176.600 -0.002 0.000 1.028 211 E CA 0.664 57.063 56.400 -0.002 0.000 0.864 211 E CB 0.194 29.893 29.700 -0.002 0.000 0.813 211 E HN 0.400 nan 8.360 nan 0.000 0.514 212 A N -0.297 122.522 122.820 -0.002 0.000 2.167 212 A HA 0.045 4.365 4.320 0.001 0.000 0.214 212 A C 1.861 179.444 177.584 -0.001 0.000 1.151 212 A CA 0.460 52.495 52.037 -0.002 0.000 0.735 212 A CB -0.217 18.781 19.000 -0.003 0.000 0.802 212 A HN 0.269 nan 8.150 nan 0.000 0.467 213 I N -0.504 120.066 120.570 -0.000 0.000 2.628 213 I HA -0.092 4.078 4.170 0.001 0.000 0.255 213 I C 1.735 177.852 176.117 -0.001 0.000 1.119 213 I CA 0.365 61.666 61.300 0.001 0.000 1.448 213 I CB -0.282 37.719 38.000 0.002 0.000 1.133 213 I HN 0.188 nan 8.210 nan 0.000 0.438 214 N N 1.635 120.334 118.700 -0.001 0.000 2.149 214 N HA -0.152 4.588 4.740 0.001 0.000 0.188 214 N C 1.578 177.087 175.510 -0.002 0.000 1.019 214 N CA 1.169 54.218 53.050 -0.002 0.000 0.857 214 N CB -0.338 38.148 38.487 -0.002 0.000 0.997 214 N HN 0.389 nan 8.380 nan 0.000 0.426 215 R N 0.782 121.281 120.500 -0.003 0.000 2.313 215 R HA 0.197 4.537 4.340 0.001 0.000 0.199 215 R C -0.042 176.255 176.300 -0.004 0.000 0.958 215 R CA -0.117 55.981 56.100 -0.003 0.000 1.047 215 R CB 0.139 30.436 30.300 -0.003 0.000 0.955 215 R HN 0.153 nan 8.270 nan 0.000 0.481 216 R N 0.579 121.076 120.500 -0.004 0.000 3.416 216 R HA -0.159 4.181 4.340 0.001 0.000 0.263 216 R C -0.812 175.484 176.300 -0.007 0.000 1.053 216 R CA 0.375 56.472 56.100 -0.005 0.000 0.705 216 R CB -1.923 28.373 30.300 -0.006 0.000 1.124 216 R HN 0.209 nan 8.270 nan 0.000 0.444 217 L N 0.589 121.810 121.223 -0.005 0.000 2.289 217 L HA 0.345 4.685 4.340 0.001 0.000 0.285 217 L C 1.058 177.928 176.870 -0.000 0.000 1.049 217 L CA -0.848 53.989 54.840 -0.006 0.000 0.804 217 L CB 1.033 43.088 42.059 -0.007 0.000 1.195 217 L HN 0.006 nan 8.230 nan 0.000 0.428 218 R N 2.424 122.923 120.500 -0.003 0.000 2.357 218 R HA 0.182 4.523 4.340 0.001 0.000 0.330 218 R C -0.832 175.539 176.300 0.119 0.000 1.102 218 R CA -0.029 56.086 56.100 0.025 0.000 0.974 218 R CB 0.086 30.350 30.300 -0.061 0.000 1.002 218 R HN 0.543 nan 8.270 nan 0.000 0.463 219 T N 1.408 116.037 114.554 0.124 0.000 2.824 219 T HA 0.595 4.945 4.350 0.001 0.000 0.280 219 T C -0.244 174.407 174.700 -0.081 0.000 0.995 219 T CA -0.710 61.391 62.100 0.001 0.000 1.009 219 T CB 2.003 70.859 68.868 -0.021 0.000 0.955 219 T HN 0.481 nan 8.240 nan 0.000 0.452 220 A N 2.711 125.220 122.820 -0.518 0.000 2.273 220 A HA 0.668 4.989 4.320 0.001 0.000 0.315 220 A C -0.265 177.187 177.584 -0.220 0.000 1.256 220 A CA -0.683 50.985 52.037 -0.615 0.000 0.851 220 A CB 0.600 18.836 19.000 -1.273 0.000 1.172 220 A HN 0.710 nan 8.150 nan 0.000 0.508 221 V N 4.443 124.303 119.914 -0.090 0.000 2.406 221 V HA 0.314 4.434 4.120 0.001 0.000 0.272 221 V C -0.148 175.961 176.094 0.025 0.000 1.043 221 V CA -0.017 62.278 62.300 -0.008 0.000 0.915 221 V CB 0.809 32.635 31.823 0.006 0.000 0.988 221 V HN 0.728 nan 8.190 nan 0.000 0.466 222 L N 5.065 126.334 121.223 0.077 0.000 2.313 222 L HA 0.870 5.211 4.340 0.001 0.000 0.283 222 L C 0.123 177.051 176.870 0.097 0.000 1.013 222 L CA -0.379 54.545 54.840 0.141 0.000 0.816 222 L CB 1.697 43.911 42.059 0.260 0.000 1.236 222 L HN 0.699 nan 8.230 nan 0.000 0.419 223 A N 4.498 127.224 122.820 -0.156 0.000 2.413 223 A HA 0.838 5.158 4.320 0.001 0.000 0.307 223 A C -2.284 174.731 177.584 -0.948 0.000 1.087 223 A CA -1.367 50.444 52.037 -0.376 0.000 0.750 223 A CB 1.665 20.542 19.000 -0.205 0.000 1.296 223 A HN 0.521 nan 8.150 nan 0.000 0.423 224 P HA 0.080 nan 4.420 nan 0.000 0.239 224 P C 0.468 177.402 177.300 -0.609 0.000 1.188 224 P CA 1.133 63.579 63.100 -1.090 0.000 0.794 224 P CB 0.245 31.112 31.700 -1.389 0.000 0.937 225 T N -4.639 109.665 114.554 -0.416 0.000 2.865 225 T HA 0.451 4.802 4.350 0.001 0.000 0.294 225 T C 0.988 175.607 174.700 -0.135 0.000 1.119 225 T CA -0.853 61.119 62.100 -0.214 0.000 1.007 225 T CB 2.072 70.857 68.868 -0.138 0.000 1.225 225 T HN -0.257 nan 8.240 nan 0.000 0.515 226 R N 0.052 120.511 120.500 -0.070 0.000 2.066 226 R HA -0.009 4.331 4.340 0.001 0.000 0.232 226 R C 2.340 178.627 176.300 -0.022 0.000 1.131 226 R CA 1.421 57.510 56.100 -0.019 0.000 0.955 226 R CB -0.934 29.365 30.300 -0.001 0.000 0.851 226 R HN 0.531 nan 8.270 nan 0.000 0.432 227 V N 0.704 120.600 119.914 -0.030 0.000 2.220 227 V HA -0.307 3.813 4.120 0.001 0.000 0.250 227 V C 2.371 178.437 176.094 -0.046 0.000 1.056 227 V CA 2.148 64.433 62.300 -0.026 0.000 1.016 227 V CB -0.527 31.290 31.823 -0.010 0.000 0.639 227 V HN 0.157 nan 8.190 nan 0.000 0.446 228 V N 0.088 119.961 119.914 -0.069 0.000 2.343 228 V HA -0.249 3.871 4.120 0.001 0.000 0.247 228 V C 2.577 178.613 176.094 -0.096 0.000 1.051 228 V CA 2.022 64.271 62.300 -0.085 0.000 1.036 228 V CB -1.127 30.620 31.823 -0.128 0.000 0.654 228 V HN 0.599 nan 8.190 nan 0.000 0.451 229 A N -0.587 122.177 122.820 -0.093 0.000 2.119 229 A HA 0.158 4.479 4.320 0.001 0.000 0.217 229 A C 2.215 179.688 177.584 -0.185 0.000 1.153 229 A CA 1.539 53.534 52.037 -0.071 0.000 0.692 229 A CB -0.356 18.677 19.000 0.055 0.000 0.799 229 A HN 0.558 nan 8.150 nan 0.000 0.458 230 A N -0.647 122.082 122.820 -0.150 0.000 2.115 230 A HA 0.193 4.513 4.320 0.001 0.000 0.211 230 A C 1.774 179.267 177.584 -0.151 0.000 1.169 230 A CA 1.194 53.110 52.037 -0.201 0.000 0.787 230 A CB -0.163 18.776 19.000 -0.102 0.000 0.858 230 A HN 0.474 nan 8.150 nan 0.000 0.474 231 E N 0.171 120.310 120.200 -0.102 0.000 2.077 231 E HA -0.146 4.205 4.350 0.001 0.000 0.193 231 E C 1.855 178.401 176.600 -0.091 0.000 0.989 231 E CA 1.649 58.005 56.400 -0.073 0.000 0.800 231 E CB -0.320 29.352 29.700 -0.046 0.000 0.746 231 E HN 0.598 nan 8.360 nan 0.000 0.452 232 M N -0.425 119.105 119.600 -0.116 0.000 2.319 232 M HA -0.028 4.452 4.480 0.001 0.000 0.265 232 M C 2.182 178.395 176.300 -0.146 0.000 1.068 232 M CA 1.108 56.342 55.300 -0.110 0.000 1.118 232 M CB -0.050 32.492 32.600 -0.097 0.000 1.395 232 M HN 0.256 nan 8.290 nan 0.000 0.435 233 A N 0.614 123.293 122.820 -0.236 0.000 1.845 233 A HA -0.185 4.136 4.320 0.001 0.000 0.215 233 A C 1.884 179.383 177.584 -0.143 0.000 1.195 233 A CA 1.708 53.591 52.037 -0.256 0.000 0.616 233 A CB -0.760 17.998 19.000 -0.404 0.000 0.832 233 A HN 0.485 nan 8.150 nan 0.000 0.443 234 E N -0.579 119.550 120.200 -0.118 0.000 2.267 234 E HA -0.134 4.216 4.350 0.001 0.000 0.197 234 E C 1.913 178.480 176.600 -0.055 0.000 0.998 234 E CA 0.864 57.221 56.400 -0.072 0.000 0.830 234 E CB -0.197 29.470 29.700 -0.056 0.000 0.751 234 E HN 0.634 nan 8.360 nan 0.000 0.491 235 A N -0.025 122.759 122.820 -0.059 0.000 2.115 235 A HA 0.069 4.389 4.320 0.001 0.000 0.211 235 A C 1.279 178.841 177.584 -0.037 0.000 1.169 235 A CA 0.080 52.092 52.037 -0.042 0.000 0.787 235 A CB 0.457 19.434 19.000 -0.038 0.000 0.858 235 A HN 0.062 nan 8.150 nan 0.000 0.474 236 L N 0.660 121.855 121.223 -0.046 0.000 3.036 236 L HA 0.301 4.642 4.340 0.001 0.000 0.237 236 L C 0.702 177.554 176.870 -0.030 0.000 1.319 236 L CA 0.092 54.911 54.840 -0.034 0.000 1.112 236 L CB -0.677 41.361 42.059 -0.035 0.000 1.480 236 L HN 0.273 nan 8.230 nan 0.000 0.506 237 R N 0.049 120.532 120.500 -0.028 0.000 2.351 237 R HA 0.434 4.774 4.340 0.001 0.000 0.318 237 R C 1.052 177.344 176.300 -0.014 0.000 1.055 237 R CA 0.986 57.073 56.100 -0.022 0.000 0.968 237 R CB 0.090 30.377 30.300 -0.021 0.000 0.974 237 R HN 0.494 nan 8.270 nan 0.000 0.439 238 G N 3.421 112.214 108.800 -0.010 0.000 2.255 238 G HA2 -0.191 3.770 3.960 0.001 0.000 0.196 238 G HA3 -0.191 3.770 3.960 0.001 0.000 0.196 238 G C -0.243 174.655 174.900 -0.003 0.000 0.998 238 G CA -0.481 44.615 45.100 -0.006 0.000 0.656 238 G HN 0.480 nan 8.290 nan 0.000 0.490 239 L N 2.301 123.522 121.223 -0.003 0.000 2.344 239 L HA 0.552 4.893 4.340 0.001 0.000 0.272 239 L C -1.704 175.169 176.870 0.005 0.000 1.035 239 L CA -2.329 52.511 54.840 0.000 0.000 0.807 239 L CB 1.403 43.461 42.059 -0.001 0.000 1.237 239 L HN -0.080 nan 8.230 nan 0.000 0.442 240 P HA 0.241 nan 4.420 nan 0.000 0.264 240 P C -0.933 176.379 177.300 0.019 0.000 1.229 240 P CA 0.414 63.521 63.100 0.013 0.000 0.780 240 P CB 0.413 32.119 31.700 0.010 0.000 0.808 241 I N 3.051 123.638 120.570 0.028 0.000 2.680 241 I HA 0.248 4.418 4.170 0.001 0.000 0.291 241 I C 0.013 176.167 176.117 0.061 0.000 1.244 241 I CA -0.732 60.593 61.300 0.042 0.000 1.042 241 I CB 2.758 40.780 38.000 0.036 0.000 1.277 241 I HN 0.026 nan 8.210 nan 0.000 0.423 242 R N 4.717 125.260 120.500 0.072 0.000 2.280 242 R HA 0.303 4.644 4.340 0.001 0.000 0.326 242 R C -1.220 175.153 176.300 0.121 0.000 1.080 242 R CA -0.585 55.562 56.100 0.078 0.000 1.002 242 R CB 0.081 30.412 30.300 0.051 0.000 1.136 242 R HN 0.396 nan 8.270 nan 0.000 0.509 243 Y N 2.567 122.867 120.300 -0.000 0.000 2.465 243 Y HA 0.186 4.737 4.550 0.001 0.000 0.331 243 Y C -0.552 175.345 175.900 -0.006 0.000 1.102 243 Y CA 0.228 58.323 58.100 -0.007 0.000 1.358 243 Y CB 0.616 39.068 38.460 -0.013 0.000 1.213 243 Y HN 0.521 nan 8.280 nan 0.000 0.525 244 Q N 3.072 122.614 119.800 -0.430 0.000 2.372 244 Q HA 0.286 4.627 4.340 0.001 0.000 0.273 244 Q C 0.026 175.759 176.000 -0.446 0.000 1.078 244 Q CA -0.258 55.342 55.803 -0.338 0.000 0.806 244 Q CB 2.157 30.822 28.738 -0.121 0.000 1.332 244 Q HN 0.768 nan 8.270 nan 0.000 0.435 245 T N -2.596 111.759 114.554 -0.332 0.000 3.043 245 T HA 0.154 4.505 4.350 0.001 0.000 0.272 245 T C 0.350 174.964 174.700 -0.142 0.000 0.990 245 T CA 0.280 62.241 62.100 -0.232 0.000 0.897 245 T CB 0.271 69.004 68.868 -0.224 0.000 1.111 245 T HN 0.534 nan 8.240 nan 0.000 0.529 246 S N -0.245 115.383 115.700 -0.120 0.000 4.044 246 S HA 0.164 4.635 4.470 0.001 0.000 0.371 246 S C 0.004 174.567 174.600 -0.060 0.000 0.977 246 S CA 0.430 58.587 58.200 -0.073 0.000 1.092 246 S CB -1.814 61.357 63.200 -0.048 0.000 0.845 246 S HN 1.713 nan 8.310 nan 0.000 0.496 254 G N 1.752 110.546 108.800 -0.011 0.000 2.642 254 G HA2 -0.329 3.631 3.960 0.001 0.000 0.231 254 G HA3 -0.329 3.631 3.960 0.001 0.000 0.231 254 G C 0.362 175.258 174.900 -0.007 0.000 1.338 254 G CA 0.709 45.804 45.100 -0.008 0.000 0.883 254 G HN 0.580 nan 8.290 nan 0.000 0.570 255 N N -0.678 118.020 118.700 -0.004 0.000 2.439 255 N HA 0.145 4.885 4.740 0.001 0.000 0.176 255 N C 0.761 176.271 175.510 0.000 0.000 1.029 255 N CA 0.866 53.915 53.050 -0.002 0.000 0.886 255 N CB 0.241 38.728 38.487 -0.000 0.000 1.057 255 N HN 0.729 nan 8.380 nan 0.000 0.437 256 E N 0.461 120.662 120.200 0.002 0.000 2.351 256 E HA 0.100 4.451 4.350 0.001 0.000 0.266 256 E C 0.305 176.910 176.600 0.009 0.000 1.031 256 E CA 0.008 56.414 56.400 0.009 0.000 0.911 256 E CB 0.731 30.439 29.700 0.013 0.000 0.986 256 E HN 0.612 nan 8.360 nan 0.000 0.446 257 I N 0.399 120.979 120.570 0.016 0.000 4.442 257 I HA 0.169 4.339 4.170 0.001 0.000 0.331 257 I C -0.129 176.019 176.117 0.052 0.000 1.364 257 I CA -0.555 60.756 61.300 0.019 0.000 1.207 257 I CB 0.860 38.863 38.000 0.006 0.000 1.298 257 I HN 0.171 nan 8.210 nan 0.000 0.463 258 V N -1.290 118.658 119.914 0.057 0.000 2.769 258 V HA 0.687 4.807 4.120 0.001 0.000 0.312 258 V C -1.482 174.665 176.094 0.088 0.000 1.061 258 V CA -0.254 62.090 62.300 0.073 0.000 0.931 258 V CB 2.146 33.991 31.823 0.037 0.000 1.010 258 V HN 0.094 nan 8.190 nan 0.000 0.433 259 D N 2.681 123.139 120.400 0.096 0.000 2.498 259 D HA 0.585 5.225 4.640 0.001 0.000 0.247 259 D C -1.056 175.281 176.300 0.060 0.000 1.070 259 D CA -0.193 53.862 54.000 0.092 0.000 0.842 259 D CB 2.538 43.424 40.800 0.143 0.000 1.361 259 D HN 0.544 nan 8.370 nan 0.000 0.484 260 V N 3.342 123.323 119.914 0.110 0.000 2.378 260 V HA 0.538 4.658 4.120 0.001 0.000 0.288 260 V C 0.160 176.365 176.094 0.185 0.000 1.016 260 V CA -0.413 61.981 62.300 0.156 0.000 0.840 260 V CB 0.926 32.874 31.823 0.208 0.000 0.994 260 V HN 0.523 nan 8.190 nan 0.000 0.431 261 M N 3.259 122.916 119.600 0.095 0.000 2.578 261 M HA 0.645 5.125 4.480 0.001 0.000 0.276 261 M C -0.998 175.300 176.300 -0.002 0.000 1.245 261 M CA -0.427 54.890 55.300 0.029 0.000 0.871 261 M CB 1.697 34.292 32.600 -0.008 0.000 1.722 261 M HN 0.327 nan 8.290 nan 0.000 0.473 262 C N 2.104 121.375 119.300 -0.049 0.000 2.689 262 C HA 0.191 4.651 4.460 0.001 0.000 0.409 262 C C 1.917 176.875 174.990 -0.054 0.000 1.293 262 C CA 0.014 58.954 59.018 -0.129 0.000 2.136 262 C CB -0.257 27.407 27.740 -0.127 0.000 2.719 262 C HN 0.908 nan 8.230 nan 0.000 0.644 263 H N 1.641 120.667 119.070 -0.074 0.000 2.353 263 H HA -0.143 4.413 4.556 0.000 0.000 0.298 263 H C 2.206 177.518 175.328 -0.027 0.000 1.103 263 H CA 2.074 58.085 56.048 -0.062 0.000 1.293 263 H CB -0.865 28.839 29.762 -0.097 0.000 1.372 263 H HN 0.785 nan 8.280 nan 0.000 0.501 264 A N 0.445 123.317 122.820 0.087 0.000 2.070 264 A HA -0.130 4.190 4.320 0.001 0.000 0.220 264 A C 2.455 180.094 177.584 0.091 0.000 1.159 264 A CA 1.798 53.892 52.037 0.095 0.000 0.656 264 A CB -0.633 18.377 19.000 0.016 0.000 0.800 264 A HN 0.476 nan 8.150 nan 0.000 0.453 265 T N -0.014 114.550 114.554 0.016 0.000 2.770 265 T HA -0.079 4.271 4.350 0.001 0.000 0.263 265 T C 1.831 176.566 174.700 0.059 0.000 1.039 265 T CA 1.231 63.332 62.100 0.001 0.000 1.142 265 T CB -0.396 68.448 68.868 -0.039 0.000 0.868 265 T HN 0.326 nan 8.240 nan 0.000 0.435 266 L N 2.238 123.499 121.223 0.063 0.000 1.990 266 L HA -0.169 4.171 4.340 0.001 0.000 0.213 266 L C 2.644 179.525 176.870 0.019 0.000 1.072 266 L CA 2.498 57.375 54.840 0.062 0.000 0.755 266 L CB -1.435 40.673 42.059 0.081 0.000 0.889 266 L HN 0.454 nan 8.230 nan 0.000 0.432 267 T N -4.116 110.454 114.554 0.027 0.000 2.777 267 T HA -0.215 4.135 4.350 0.001 0.000 0.266 267 T C 1.932 176.615 174.700 -0.028 0.000 1.040 267 T CA 1.467 63.551 62.100 -0.026 0.000 1.141 267 T CB -0.972 67.889 68.868 -0.012 0.000 0.868 267 T HN 0.515 nan 8.240 nan 0.000 0.444 268 H N 0.807 119.850 119.070 -0.046 0.000 2.421 268 H HA 0.077 4.634 4.556 0.000 0.000 0.298 268 H C 2.688 177.997 175.328 -0.031 0.000 1.087 268 H CA 1.178 57.197 56.048 -0.048 0.000 1.330 268 H CB 0.069 29.799 29.762 -0.053 0.000 1.388 268 H HN 0.190 nan 8.280 nan 0.000 0.526 269 R N 0.724 121.277 120.500 0.089 0.000 2.093 269 R HA -0.025 4.316 4.340 0.001 0.000 0.224 269 R C 2.566 178.872 176.300 0.010 0.000 1.101 269 R CA 0.296 56.432 56.100 0.061 0.000 0.979 269 R CB -0.405 29.935 30.300 0.067 0.000 0.877 269 R HN 0.313 nan 8.270 nan 0.000 0.441 270 L N -0.071 121.119 121.223 -0.054 0.000 2.046 270 L HA -0.142 4.198 4.340 0.001 0.000 0.208 270 L C 2.553 179.373 176.870 -0.083 0.000 1.077 270 L CA 1.311 56.070 54.840 -0.135 0.000 0.747 270 L CB -0.326 41.546 42.059 -0.311 0.000 0.896 270 L HN 0.140 nan 8.230 nan 0.000 0.432 271 M N -0.528 119.030 119.600 -0.069 0.000 2.175 271 M HA -0.072 4.408 4.480 0.001 0.000 0.264 271 M C 1.369 177.651 176.300 -0.030 0.000 1.063 271 M CA 0.757 56.032 55.300 -0.042 0.000 1.119 271 M CB -0.105 32.450 32.600 -0.074 0.000 1.377 271 M HN 0.317 nan 8.290 nan 0.000 0.415 272 S N 0.537 116.219 115.700 -0.029 0.000 2.589 272 S HA 0.131 4.601 4.470 0.001 0.000 0.265 272 S C -1.965 172.582 174.600 -0.088 0.000 1.342 272 S CA -1.194 56.982 58.200 -0.040 0.000 1.005 272 S CB -0.058 63.167 63.200 0.041 0.000 0.909 272 S HN 0.074 nan 8.310 nan 0.000 0.555 273 P HA 0.191 nan 4.420 nan 0.000 0.253 273 P C -0.222 176.933 177.300 -0.241 0.000 1.260 273 P CA 0.301 63.265 63.100 -0.227 0.000 0.800 273 P CB -0.160 31.382 31.700 -0.264 0.000 1.162 274 H N 0.437 119.510 119.070 0.004 0.000 2.488 274 H HA 0.294 4.851 4.556 0.001 0.000 0.347 274 H C 0.963 176.294 175.328 0.006 0.000 1.174 274 H CA -0.581 55.469 56.048 0.004 0.000 1.307 274 H CB 0.836 30.599 29.762 0.002 0.000 1.517 274 H HN -0.065 nan 8.280 nan 0.000 0.554 275 R N 0.567 121.155 120.500 0.146 0.000 2.678 275 R HA 0.094 4.434 4.340 0.001 0.000 0.264 275 R C -0.281 176.059 176.300 0.065 0.000 0.995 275 R CA 0.247 56.392 56.100 0.075 0.000 1.098 275 R CB 0.180 30.507 30.300 0.045 0.000 0.949 275 R HN 0.346 nan 8.270 nan 0.000 0.422 276 V N 0.249 120.192 119.914 0.048 0.000 2.656 276 V HA 0.422 4.543 4.120 0.001 0.000 0.307 276 V C -2.275 173.811 176.094 -0.013 0.000 1.051 276 V CA -2.702 59.631 62.300 0.055 0.000 0.893 276 V CB 1.524 33.404 31.823 0.094 0.000 0.999 276 V HN 0.629 nan 8.190 nan 0.000 0.426 277 P HA 0.222 nan 4.420 nan 0.000 0.268 277 P C -0.464 176.585 177.300 -0.418 0.000 1.204 277 P CA 0.114 62.976 63.100 -0.397 0.000 0.768 277 P CB 0.164 31.383 31.700 -0.803 0.000 0.842 278 N N 2.408 120.947 118.700 -0.270 0.000 2.671 278 N HA 0.054 4.794 4.740 0.001 0.000 0.274 278 N C -0.760 174.636 175.510 -0.190 0.000 1.188 278 N CA -0.154 52.825 53.050 -0.118 0.000 1.065 278 N CB -0.630 37.829 38.487 -0.047 0.000 1.415 278 N HN 0.283 nan 8.380 nan 0.000 0.511 279 Y N 1.100 121.373 120.300 -0.045 0.000 2.480 279 Y HA 0.062 4.612 4.550 0.001 0.000 0.338 279 Y C 1.555 177.340 175.900 -0.190 0.000 1.220 279 Y CA -0.181 57.770 58.100 -0.248 0.000 1.430 279 Y CB 0.643 38.671 38.460 -0.719 0.000 1.311 279 Y HN 0.496 nan 8.280 nan 0.000 0.575 280 N N 1.324 120.012 118.700 -0.020 0.000 2.432 280 N HA 0.090 4.831 4.740 0.001 0.000 0.174 280 N C -0.537 174.957 175.510 -0.027 0.000 1.037 280 N CA 0.434 53.479 53.050 -0.008 0.000 0.892 280 N CB 0.640 39.122 38.487 -0.009 0.000 1.049 280 N HN 0.481 nan 8.380 nan 0.000 0.442 281 L N 0.627 121.783 121.223 -0.112 0.000 2.385 281 L HA 0.456 4.796 4.340 0.001 0.000 0.273 281 L C -1.540 175.142 176.870 -0.314 0.000 0.990 281 L CA -0.656 54.121 54.840 -0.105 0.000 0.821 281 L CB 1.444 43.471 42.059 -0.052 0.000 1.279 281 L HN -0.203 nan 8.230 nan 0.000 0.412 282 F N 4.321 124.252 119.950 -0.032 0.000 2.444 282 F HA 0.529 5.057 4.527 0.001 0.000 0.342 282 F C -0.124 175.663 175.800 -0.021 0.000 1.121 282 F CA -0.664 57.303 58.000 -0.055 0.000 0.997 282 F CB 2.009 40.985 39.000 -0.040 0.000 1.130 282 F HN 0.088 nan 8.300 nan 0.000 0.454 283 V N 6.234 126.234 119.914 0.143 0.000 2.407 283 V HA 0.532 4.652 4.120 0.001 0.000 0.291 283 V C -0.874 175.315 176.094 0.157 0.000 1.018 283 V CA -0.484 61.896 62.300 0.134 0.000 0.842 283 V CB 1.376 33.238 31.823 0.065 0.000 0.996 283 V HN 0.782 nan 8.190 nan 0.000 0.426 284 M N 5.255 124.985 119.600 0.216 0.000 2.180 284 M HA 0.442 4.923 4.480 0.001 0.000 0.350 284 M C -0.804 175.557 176.300 0.101 0.000 1.125 284 M CA -0.352 55.035 55.300 0.145 0.000 1.031 284 M CB 1.523 34.124 32.600 0.001 0.000 1.623 284 M HN 0.780 nan 8.290 nan 0.000 0.451 285 D N 1.796 122.248 120.400 0.087 0.000 2.175 285 D HA 0.193 4.834 4.640 0.001 0.000 0.248 285 D C -0.679 175.641 176.300 0.033 0.000 1.047 285 D CA 0.270 54.296 54.000 0.044 0.000 0.883 285 D CB 0.893 41.694 40.800 0.002 0.000 1.180 285 D HN 0.513 nan 8.370 nan 0.000 0.438 286 E N 1.415 121.655 120.200 0.066 0.000 2.246 286 E HA -0.204 4.146 4.350 0.001 0.000 0.173 286 E C -0.190 176.485 176.600 0.124 0.000 1.532 286 E CA 0.704 57.211 56.400 0.178 0.000 0.672 286 E CB -1.117 28.646 29.700 0.105 0.000 1.078 286 E HN 0.446 nan 8.360 nan 0.000 0.338 287 A N 1.975 124.822 122.820 0.045 0.000 2.276 287 A HA -0.064 4.257 4.320 0.001 0.000 0.212 287 A C 1.316 178.846 177.584 -0.090 0.000 1.230 287 A CA 0.786 52.684 52.037 -0.232 0.000 0.844 287 A CB -0.328 18.320 19.000 -0.587 0.000 0.860 287 A HN 0.629 nan 8.150 nan 0.000 0.486 288 H N -3.085 115.998 119.070 0.021 0.000 2.622 288 H HA 0.220 4.777 4.556 0.001 0.000 0.269 288 H C -0.211 175.179 175.328 0.103 0.000 0.977 288 H CA -0.828 55.257 56.048 0.061 0.000 1.179 288 H CB -0.559 29.244 29.762 0.068 0.000 1.458 288 H HN 0.343 nan 8.280 nan 0.000 0.531 289 F N 3.621 123.210 119.950 -0.602 0.000 2.602 289 F HA -0.026 4.501 4.527 0.001 0.000 0.385 289 F C 1.200 176.812 175.800 -0.313 0.000 1.063 289 F CA 0.701 58.416 58.000 -0.476 0.000 1.233 289 F CB 1.015 39.835 39.000 -0.301 0.000 1.067 289 F HN 0.147 nan 8.300 nan 0.000 0.564 290 T N -0.443 113.918 114.554 -0.322 0.000 3.264 290 T HA 0.095 4.446 4.350 0.001 0.000 0.257 290 T C -0.184 174.218 174.700 -0.495 0.000 0.976 290 T CA -0.730 61.139 62.100 -0.385 0.000 0.908 290 T CB -0.541 68.059 68.868 -0.446 0.000 1.082 290 T HN 0.435 nan 8.240 nan 0.000 0.567 291 D N 2.199 122.394 120.400 -0.341 0.000 2.414 291 D HA 0.185 4.825 4.640 0.001 0.000 0.242 291 D C -1.284 174.849 176.300 -0.279 0.000 1.129 291 D CA -1.868 51.920 54.000 -0.354 0.000 0.885 291 D CB 1.281 42.039 40.800 -0.070 0.000 1.198 291 D HN -0.039 nan 8.370 nan 0.000 0.437 292 P HA -0.205 nan 4.420 nan 0.000 0.216 292 P C 0.717 177.978 177.300 -0.064 0.000 1.153 292 P CA 1.790 64.826 63.100 -0.106 0.000 0.858 292 P CB 0.059 31.755 31.700 -0.007 0.000 0.789 293 A N -0.933 121.864 122.820 -0.039 0.000 1.969 293 A HA -0.120 4.201 4.320 0.001 0.000 0.218 293 A C 2.248 179.804 177.584 -0.048 0.000 1.169 293 A CA 1.916 53.948 52.037 -0.009 0.000 0.635 293 A CB -1.305 17.728 19.000 0.054 0.000 0.810 293 A HN 0.162 nan 8.150 nan 0.000 0.445 294 S N -0.079 115.583 115.700 -0.064 0.000 2.414 294 S HA -0.003 4.468 4.470 0.001 0.000 0.227 294 S C 1.714 176.173 174.600 -0.235 0.000 1.022 294 S CA 1.173 59.274 58.200 -0.165 0.000 0.958 294 S CB -0.403 62.772 63.200 -0.041 0.000 0.797 294 S HN 0.570 nan 8.310 nan 0.000 0.493 295 I N 2.017 122.473 120.570 -0.190 0.000 2.252 295 I HA -0.130 4.040 4.170 0.001 0.000 0.245 295 I C 2.770 178.686 176.117 -0.335 0.000 1.102 295 I CA 1.038 62.202 61.300 -0.226 0.000 1.385 295 I CB -0.573 37.349 38.000 -0.131 0.000 1.064 295 I HN 0.252 nan 8.210 nan 0.000 0.414 296 A N 1.008 123.693 122.820 -0.225 0.000 1.877 296 A HA -0.160 4.161 4.320 0.001 0.000 0.216 296 A C 2.547 180.052 177.584 -0.132 0.000 1.186 296 A CA 2.003 53.938 52.037 -0.170 0.000 0.620 296 A CB -0.896 18.067 19.000 -0.061 0.000 0.822 296 A HN 0.426 nan 8.150 nan 0.000 0.443 297 A N -0.591 122.149 122.820 -0.133 0.000 1.930 297 A HA -0.116 4.205 4.320 0.001 0.000 0.217 297 A C 2.211 179.708 177.584 -0.145 0.000 1.175 297 A CA 1.635 53.610 52.037 -0.104 0.000 0.627 297 A CB -0.442 18.483 19.000 -0.125 0.000 0.815 297 A HN 0.545 nan 8.150 nan 0.000 0.443 298 R N -0.507 119.852 120.500 -0.236 0.000 2.148 298 R HA -0.079 4.261 4.340 0.001 0.000 0.227 298 R C 2.099 178.313 176.300 -0.142 0.000 1.103 298 R CA 1.382 57.340 56.100 -0.236 0.000 0.983 298 R CB -0.482 29.608 30.300 -0.350 0.000 0.874 298 R HN 0.462 nan 8.270 nan 0.000 0.451 299 G N -0.491 108.215 108.800 -0.157 0.000 2.395 299 G HA2 -0.304 3.657 3.960 0.001 0.000 0.214 299 G HA3 -0.304 3.657 3.960 0.001 0.000 0.214 299 G C 1.134 176.015 174.900 -0.030 0.000 1.177 299 G CA 0.504 45.549 45.100 -0.092 0.000 0.794 299 G HN 0.396 nan 8.290 nan 0.000 0.532 300 Y N 1.647 121.862 120.300 -0.140 0.000 2.040 300 Y HA -0.238 4.313 4.550 0.001 0.000 0.275 300 Y C 2.587 178.351 175.900 -0.226 0.000 1.171 300 Y CA 1.834 59.851 58.100 -0.139 0.000 1.123 300 Y CB -0.457 37.920 38.460 -0.138 0.000 0.963 300 Y HN 0.190 nan 8.280 nan 0.000 0.493 301 I N -0.654 119.635 120.570 -0.469 0.000 2.194 301 I HA -0.368 3.802 4.170 0.001 0.000 0.246 301 I C 2.840 178.704 176.117 -0.421 0.000 1.093 301 I CA 1.838 62.707 61.300 -0.718 0.000 1.355 301 I CB -0.761 36.855 38.000 -0.640 0.000 1.046 301 I HN 0.310 nan 8.210 nan 0.000 0.413 302 S N 0.091 115.651 115.700 -0.234 0.000 2.382 302 S HA -0.186 4.284 4.470 0.001 0.000 0.228 302 S C 2.067 176.615 174.600 -0.086 0.000 1.027 302 S CA 2.199 60.337 58.200 -0.103 0.000 0.991 302 S CB -0.385 62.864 63.200 0.081 0.000 0.823 302 S HN 0.451 nan 8.310 nan 0.000 0.469 303 T N 1.896 116.384 114.554 -0.110 0.000 2.777 303 T HA 0.010 4.360 4.350 0.001 0.000 0.266 303 T C 1.963 176.582 174.700 -0.135 0.000 1.040 303 T CA 1.044 63.093 62.100 -0.086 0.000 1.141 303 T CB -0.226 68.609 68.868 -0.055 0.000 0.868 303 T HN 0.399 nan 8.240 nan 0.000 0.444 304 R N 0.287 120.633 120.500 -0.257 0.000 2.148 304 R HA 0.040 4.380 4.340 0.001 0.000 0.223 304 R C 2.423 178.659 176.300 -0.106 0.000 1.088 304 R CA 0.622 56.594 56.100 -0.212 0.000 0.985 304 R CB -0.418 29.680 30.300 -0.337 0.000 0.880 304 R HN 0.245 nan 8.270 nan 0.000 0.451 305 V N 0.874 120.719 119.914 -0.116 0.000 2.379 305 V HA -0.197 3.924 4.120 0.001 0.000 0.245 305 V C 2.160 178.227 176.094 -0.045 0.000 1.044 305 V CA 1.628 63.887 62.300 -0.069 0.000 1.036 305 V CB -0.328 31.435 31.823 -0.100 0.000 0.664 305 V HN 0.344 nan 8.190 nan 0.000 0.453 306 E N -0.376 119.798 120.200 -0.043 0.000 2.268 306 E HA -0.163 4.187 4.350 0.001 0.000 0.195 306 E C 2.090 178.680 176.600 -0.017 0.000 0.995 306 E CA 0.712 57.099 56.400 -0.021 0.000 0.836 306 E CB 0.037 29.732 29.700 -0.008 0.000 0.763 306 E HN 0.527 nan 8.360 nan 0.000 0.491 307 L N -1.132 120.076 121.223 -0.026 0.000 2.509 307 L HA 0.091 4.431 4.340 0.001 0.000 0.222 307 L C 1.365 178.230 176.870 -0.008 0.000 1.123 307 L CA 0.795 55.626 54.840 -0.015 0.000 0.856 307 L CB 0.215 42.262 42.059 -0.020 0.000 0.985 307 L HN 0.442 nan 8.230 nan 0.000 0.456 308 G N -0.539 108.255 108.800 -0.010 0.000 2.195 308 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 308 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 308 G C 0.839 175.742 174.900 0.006 0.000 0.984 308 G CA 0.481 45.579 45.100 -0.003 0.000 0.633 308 G HN 0.403 nan 8.290 nan 0.000 0.525 309 E N 0.207 120.412 120.200 0.008 0.000 2.204 309 E HA 0.296 4.647 4.350 0.001 0.000 0.195 309 E C 1.316 177.948 176.600 0.053 0.000 0.990 309 E CA 1.140 57.557 56.400 0.028 0.000 0.821 309 E CB 0.004 29.722 29.700 0.031 0.000 0.750 309 E HN 1.062 nan 8.360 nan 0.000 0.477 310 A N -0.426 122.429 122.820 0.057 0.000 2.581 310 A HA 0.724 5.044 4.320 0.001 0.000 0.290 310 A C -1.602 176.020 177.584 0.063 0.000 1.119 310 A CA -0.201 51.892 52.037 0.095 0.000 0.670 310 A CB 1.282 20.429 19.000 0.244 0.000 1.280 310 A HN 0.071 nan 8.150 nan 0.000 0.425 311 A N -0.665 122.196 122.820 0.068 0.000 2.354 311 A HA 0.994 5.314 4.320 0.001 0.000 0.321 311 A C -0.162 177.453 177.584 0.051 0.000 1.125 311 A CA -0.075 51.977 52.037 0.025 0.000 0.799 311 A CB 1.392 20.393 19.000 0.002 0.000 1.293 311 A HN 2.568 nan 8.150 nan 0.000 0.452 312 A N 0.820 123.612 122.820 -0.047 0.000 2.486 312 A HA 0.729 5.049 4.320 0.001 0.000 0.300 312 A C -1.139 176.346 177.584 -0.165 0.000 1.048 312 A CA -0.314 51.668 52.037 -0.093 0.000 0.696 312 A CB 0.899 19.730 19.000 -0.281 0.000 1.278 312 A HN 0.722 nan 8.150 nan 0.000 0.405 313 I N 2.121 122.655 120.570 -0.061 0.000 2.389 313 I HA 0.345 4.515 4.170 0.001 0.000 0.288 313 I C -1.011 175.197 176.117 0.151 0.000 0.999 313 I CA -0.112 61.179 61.300 -0.015 0.000 1.129 313 I CB 1.329 39.348 38.000 0.031 0.000 1.288 313 I HN 0.600 nan 8.210 nan 0.000 0.444 314 F N 6.413 126.350 119.950 -0.022 0.000 2.410 314 F HA 0.506 5.033 4.527 0.001 0.000 0.349 314 F C 0.241 176.044 175.800 0.005 0.000 1.117 314 F CA -0.888 57.095 58.000 -0.028 0.000 1.104 314 F CB 1.433 40.399 39.000 -0.057 0.000 1.122 314 F HN 0.217 nan 8.300 nan 0.000 0.483 315 M N 3.599 123.313 119.600 0.191 0.000 2.227 315 M HA 0.440 4.920 4.480 0.001 0.000 0.335 315 M C -0.408 175.947 176.300 0.091 0.000 1.053 315 M CA -0.290 55.076 55.300 0.110 0.000 0.973 315 M CB 2.179 34.824 32.600 0.075 0.000 1.623 315 M HN 0.574 nan 8.290 nan 0.000 0.434 316 T N 0.683 115.283 114.554 0.076 0.000 3.033 316 T HA 0.446 4.796 4.350 0.001 0.000 0.362 316 T C 0.019 174.724 174.700 0.010 0.000 1.723 316 T CA -0.012 62.123 62.100 0.059 0.000 1.110 316 T CB 1.024 69.953 68.868 0.101 0.000 1.515 316 T HN 0.712 nan 8.240 nan 0.000 0.484 317 A N 2.053 124.838 122.820 -0.057 0.000 1.968 317 A HA 0.285 4.606 4.320 0.001 0.000 0.217 317 A C 1.187 178.735 177.584 -0.059 0.000 1.169 317 A CA 1.666 53.670 52.037 -0.056 0.000 0.638 317 A CB -0.355 18.594 19.000 -0.085 0.000 0.812 317 A HN 1.371 nan 8.150 nan 0.000 0.446 318 T N -0.886 113.604 114.554 -0.106 0.000 3.317 318 T HA 0.455 4.806 4.350 0.001 0.000 0.361 318 T C -3.145 171.581 174.700 0.043 0.000 1.499 318 T CA -1.808 60.259 62.100 -0.056 0.000 1.529 318 T CB 1.180 69.976 68.868 -0.121 0.000 0.997 318 T HN 0.114 nan 8.240 nan 0.000 0.624 319 P HA 0.240 nan 4.420 nan 0.000 0.267 319 P C -2.690 174.707 177.300 0.162 0.000 1.205 319 P CA -1.321 61.868 63.100 0.149 0.000 0.765 319 P CB -0.200 31.597 31.700 0.162 0.000 0.828 320 P HA 0.047 nan 4.420 nan 0.000 0.260 320 P C 1.100 178.472 177.300 0.119 0.000 1.185 320 P CA 1.231 64.449 63.100 0.196 0.000 0.763 320 P CB -0.149 31.722 31.700 0.285 0.000 0.776 321 G N 2.183 111.025 108.800 0.070 0.000 3.031 321 G HA2 -0.163 3.797 3.960 0.001 0.000 0.198 321 G HA3 -0.163 3.797 3.960 0.001 0.000 0.198 321 G C 0.196 175.110 174.900 0.022 0.000 1.242 321 G CA 0.072 45.182 45.100 0.017 0.000 0.878 321 G HN 0.741 nan 8.290 nan 0.000 0.493 322 T N 0.494 115.071 114.554 0.039 0.000 2.930 322 T HA 0.490 4.841 4.350 0.001 0.000 0.306 322 T C 0.785 175.495 174.700 0.017 0.000 1.045 322 T CA 1.130 63.246 62.100 0.026 0.000 1.134 322 T CB 1.448 70.333 68.868 0.029 0.000 0.961 322 T HN 1.589 nan 8.240 nan 0.000 0.545 323 S N -0.038 115.665 115.700 0.006 0.000 2.794 323 S HA 0.210 4.680 4.470 0.001 0.000 0.244 323 S C -0.691 173.900 174.600 -0.014 0.000 1.045 323 S CA -0.902 57.296 58.200 -0.003 0.000 1.114 323 S CB 0.042 63.243 63.200 0.002 0.000 1.085 323 S HN 0.807 nan 8.310 nan 0.000 0.488 324 D N 3.137 123.524 120.400 -0.020 0.000 2.412 324 D HA 0.342 4.983 4.640 0.001 0.000 0.224 324 D C -1.342 174.908 176.300 -0.084 0.000 1.093 324 D CA -2.132 51.858 54.000 -0.017 0.000 0.850 324 D CB 1.816 42.620 40.800 0.006 0.000 1.046 324 D HN 0.136 nan 8.370 nan 0.000 0.507 325 P HA 0.009 nan 4.420 nan 0.000 0.229 325 P C -0.088 176.823 177.300 -0.647 0.000 1.160 325 P CA 0.304 63.146 63.100 -0.430 0.000 0.777 325 P CB 0.034 31.387 31.700 -0.578 0.000 0.814 326 F N 2.555 122.422 119.950 -0.139 0.000 2.366 326 F HA 0.389 4.917 4.527 0.001 0.000 0.357 326 F C -1.981 173.750 175.800 -0.114 0.000 1.107 326 F CA -2.442 55.468 58.000 -0.151 0.000 1.208 326 F CB 0.938 39.867 39.000 -0.119 0.000 1.464 326 F HN -0.123 nan 8.300 nan 0.000 0.501 327 P HA 0.213 nan 4.420 nan 0.000 0.278 327 P C -0.438 176.850 177.300 -0.021 0.000 1.258 327 P CA -0.485 62.607 63.100 -0.014 0.000 0.811 327 P CB 1.149 32.822 31.700 -0.044 0.000 1.063 328 E N -0.028 120.148 120.200 -0.040 0.000 2.390 328 E HA 0.358 4.708 4.350 0.001 0.000 0.261 328 E C 0.056 176.545 176.600 -0.186 0.000 1.076 328 E CA 0.091 56.433 56.400 -0.097 0.000 0.905 328 E CB 0.409 30.048 29.700 -0.102 0.000 0.984 328 E HN 0.509 nan 8.360 nan 0.000 0.427 329 S N 1.104 116.662 115.700 -0.237 0.000 2.656 329 S HA 0.277 4.748 4.470 0.001 0.000 0.273 329 S C 0.333 174.783 174.600 -0.250 0.000 1.168 329 S CA -1.025 57.014 58.200 -0.269 0.000 0.817 329 S CB 0.927 64.069 63.200 -0.097 0.000 1.146 329 S HN 0.412 nan 8.310 nan 0.000 0.475 330 N N 1.654 120.268 118.700 -0.142 0.000 2.004 330 N HA 0.038 4.778 4.740 0.001 0.000 0.196 330 N C 0.905 176.395 175.510 -0.033 0.000 1.064 330 N CA 1.838 54.859 53.050 -0.048 0.000 0.855 330 N CB -1.252 37.259 38.487 0.041 0.000 1.056 330 N HN 0.962 nan 8.380 nan 0.000 0.423 331 A N 1.671 124.486 122.820 -0.008 0.000 2.302 331 A HA 0.506 4.827 4.320 0.001 0.000 0.285 331 A C -2.285 175.297 177.584 -0.003 0.000 1.105 331 A CA -1.169 50.870 52.037 0.002 0.000 0.816 331 A CB -0.064 18.948 19.000 0.020 0.000 1.067 331 A HN 0.058 nan 8.150 nan 0.000 0.489 332 P HA 0.328 nan 4.420 nan 0.000 0.268 332 P C -0.924 176.391 177.300 0.026 0.000 1.205 332 P CA 0.390 63.493 63.100 0.006 0.000 0.771 332 P CB 0.381 32.085 31.700 0.006 0.000 0.858 333 I N 1.009 121.598 120.570 0.033 0.000 2.474 333 I HA 0.237 4.407 4.170 0.001 0.000 0.294 333 I C 0.361 176.525 176.117 0.078 0.000 1.005 333 I CA -0.652 60.687 61.300 0.066 0.000 1.113 333 I CB 1.936 39.977 38.000 0.067 0.000 1.289 333 I HN 0.196 nan 8.210 nan 0.000 0.436 334 S N 4.608 120.367 115.700 0.097 0.000 2.411 334 S HA 0.229 4.699 4.470 0.001 0.000 0.294 334 S C -0.639 174.052 174.600 0.151 0.000 1.115 334 S CA -0.701 57.551 58.200 0.087 0.000 1.071 334 S CB -0.049 63.187 63.200 0.059 0.000 0.967 334 S HN 0.394 nan 8.310 nan 0.000 0.488 335 D N 4.938 125.434 120.400 0.159 0.000 2.317 335 D HA 0.366 5.006 4.640 0.001 0.000 0.234 335 D C -0.730 175.701 176.300 0.217 0.000 1.112 335 D CA -0.075 54.114 54.000 0.316 0.000 0.840 335 D CB 1.226 42.197 40.800 0.284 0.000 1.078 335 D HN 0.429 nan 8.370 nan 0.000 0.486 336 L N 2.084 123.406 121.223 0.164 0.000 2.406 336 L HA 0.269 4.609 4.340 0.001 0.000 0.270 336 L C 0.077 176.700 176.870 -0.411 0.000 0.982 336 L CA -0.691 54.082 54.840 -0.113 0.000 0.843 336 L CB 2.085 44.017 42.059 -0.213 0.000 1.225 336 L HN 0.136 nan 8.230 nan 0.000 0.412 337 Q N 3.011 122.466 119.800 -0.574 0.000 2.323 337 Q HA 0.474 4.814 4.340 0.001 0.000 0.257 337 Q C -0.337 175.350 176.000 -0.521 0.000 1.022 337 Q CA -0.090 55.167 55.803 -0.911 0.000 0.919 337 Q CB 0.784 29.055 28.738 -0.778 0.000 1.220 337 Q HN 0.742 nan 8.270 nan 0.000 0.427 338 T N 0.044 114.297 114.554 -0.501 0.000 2.838 338 T HA 0.423 4.774 4.350 0.001 0.000 0.292 338 T C -0.517 174.070 174.700 -0.189 0.000 1.113 338 T CA -1.095 60.795 62.100 -0.350 0.000 1.008 338 T CB 1.131 69.700 68.868 -0.497 0.000 1.259 338 T HN 0.545 nan 8.240 nan 0.000 0.520 339 E N 0.224 120.409 120.200 -0.025 0.000 2.316 339 E HA 0.452 4.802 4.350 0.001 0.000 0.275 339 E C -0.776 175.989 176.600 0.276 0.000 1.029 339 E CA -0.206 56.266 56.400 0.120 0.000 0.871 339 E CB 0.720 30.530 29.700 0.183 0.000 1.022 339 E HN 0.409 nan 8.360 nan 0.000 0.418 340 I N 5.213 125.872 120.570 0.149 0.000 2.436 340 I HA 0.244 4.415 4.170 0.001 0.000 0.289 340 I C -2.100 173.995 176.117 -0.037 0.000 1.010 340 I CA -2.461 58.892 61.300 0.088 0.000 1.098 340 I CB 1.683 39.741 38.000 0.096 0.000 1.266 340 I HN 0.326 nan 8.210 nan 0.000 0.434 341 P HA 0.120 nan 4.420 nan 0.000 0.268 341 P C -0.729 176.520 177.300 -0.084 0.000 1.205 341 P CA 0.019 62.882 63.100 -0.396 0.000 0.771 341 P CB 0.981 32.146 31.700 -0.892 0.000 0.858 342 D N 0.887 121.260 120.400 -0.046 0.000 2.366 342 D HA 0.023 4.664 4.640 0.001 0.000 0.205 342 D C 1.137 177.419 176.300 -0.031 0.000 1.022 342 D CA 0.494 54.486 54.000 -0.012 0.000 0.868 342 D CB 0.274 41.079 40.800 0.009 0.000 0.953 342 D HN 0.465 nan 8.370 nan 0.000 0.514 343 R N -0.307 120.189 120.500 -0.006 0.000 3.145 343 R HA 0.785 5.126 4.340 0.001 0.000 0.253 343 R C -0.749 175.630 176.300 0.132 0.000 1.289 343 R CA -1.125 54.985 56.100 0.016 0.000 1.030 343 R CB 0.474 30.785 30.300 0.019 0.000 1.387 343 R HN -0.123 nan 8.270 nan 0.000 0.466 344 A N -0.043 122.827 122.820 0.083 0.000 2.346 344 A HA 0.435 4.756 4.320 0.001 0.000 0.255 344 A C -0.936 176.809 177.584 0.268 0.000 1.113 344 A CA 0.268 52.343 52.037 0.062 0.000 0.798 344 A CB -0.333 18.591 19.000 -0.126 0.000 1.073 344 A HN 0.718 nan 8.150 nan 0.000 0.502 345 W N 0.123 121.377 121.300 -0.076 0.000 3.800 345 W HA 0.480 5.140 4.660 0.000 0.000 0.299 345 W C -0.206 176.322 176.519 0.014 0.000 1.231 345 W CA -0.611 56.729 57.345 -0.008 0.000 1.232 345 W CB 0.540 30.000 29.460 -0.000 0.000 1.291 345 W HN 0.650 nan 8.180 nan 0.000 0.514 346 N N 1.414 120.167 118.700 0.089 0.000 2.173 346 N HA -0.047 4.693 4.740 0.001 0.000 0.184 346 N C 0.040 175.598 175.510 0.079 0.000 1.025 346 N CA 1.835 54.885 53.050 0.000 0.000 0.852 346 N CB 0.334 38.836 38.487 0.024 0.000 0.998 346 N HN 0.568 nan 8.380 nan 0.000 0.427 347 S N -1.854 113.977 115.700 0.219 0.000 2.565 347 S HA 0.646 5.117 4.470 0.001 0.000 0.269 347 S C -0.274 174.483 174.600 0.262 0.000 1.153 347 S CA -0.022 58.313 58.200 0.224 0.000 0.835 347 S CB 1.863 65.132 63.200 0.115 0.000 1.122 347 S HN 0.599 nan 8.310 nan 0.000 0.462 348 G N 0.590 109.494 108.800 0.174 0.000 2.699 348 G HA2 0.208 4.168 3.960 0.001 0.000 0.686 348 G HA3 0.208 4.168 3.960 0.001 0.000 0.686 348 G C -0.386 174.553 174.900 0.065 0.000 1.301 348 G CA -0.024 45.079 45.100 0.004 0.000 0.816 348 G HN 2.184 nan 8.290 nan 0.000 0.595 349 Y N -2.061 118.213 120.300 -0.043 0.000 3.825 349 Y HA -0.244 4.306 4.550 0.001 0.000 0.221 349 Y C 1.769 177.427 175.900 -0.403 0.000 1.195 349 Y CA 1.362 59.216 58.100 -0.410 0.000 1.699 349 Y CB -2.144 35.799 38.460 -0.862 0.000 1.531 349 Y HN 0.780 nan 8.280 nan 0.000 0.640 350 E N 0.051 120.276 120.200 0.042 0.000 2.331 350 E HA -0.212 4.138 4.350 0.001 0.000 0.199 350 E C 1.890 178.572 176.600 0.138 0.000 1.008 350 E CA 1.289 57.758 56.400 0.115 0.000 0.843 350 E CB -0.290 29.492 29.700 0.136 0.000 0.761 350 E HN 0.888 nan 8.360 nan 0.000 0.507 351 W N 0.534 121.898 121.300 0.106 0.000 2.388 351 W HA -0.072 4.588 4.660 0.001 0.000 0.294 351 W C 1.524 178.120 176.519 0.129 0.000 1.212 351 W CA 0.407 57.808 57.345 0.093 0.000 1.271 351 W CB -0.911 28.559 29.460 0.018 0.000 1.126 351 W HN -0.007 nan 8.180 nan 0.000 0.535 352 I N 2.204 122.455 120.570 -0.532 0.000 2.151 352 I HA -0.333 3.838 4.170 0.001 0.000 0.243 352 I C 2.734 178.963 176.117 0.187 0.000 1.080 352 I CA 3.091 64.158 61.300 -0.390 0.000 1.339 352 I CB -0.727 36.881 38.000 -0.654 0.000 1.039 352 I HN 0.064 nan 8.210 nan 0.000 0.409 353 T N -3.263 111.414 114.554 0.204 0.000 3.039 353 T HA 0.007 4.357 4.350 0.001 0.000 0.250 353 T C 1.631 176.489 174.700 0.264 0.000 1.052 353 T CA 0.339 62.608 62.100 0.282 0.000 1.125 353 T CB -0.059 68.934 68.868 0.209 0.000 0.908 353 T HN 0.092 nan 8.240 nan 0.000 0.473 354 E N 0.857 121.197 120.200 0.233 0.000 2.204 354 E HA 0.002 4.353 4.350 0.001 0.000 0.195 354 E C 0.243 176.979 176.600 0.227 0.000 0.990 354 E CA 0.177 56.698 56.400 0.201 0.000 0.821 354 E CB -0.543 29.268 29.700 0.185 0.000 0.750 354 E HN 0.710 nan 8.360 nan 0.000 0.477 355 Y N 0.182 120.577 120.300 0.158 0.000 2.712 355 Y HA 0.160 4.711 4.550 0.001 0.000 0.333 355 Y C -0.191 175.773 175.900 0.106 0.000 1.225 355 Y CA -0.157 58.024 58.100 0.135 0.000 1.499 355 Y CB 0.311 38.868 38.460 0.162 0.000 1.288 355 Y HN -0.036 nan 8.280 nan 0.000 0.575 356 I N 5.396 125.697 120.570 -0.449 0.000 2.460 356 I HA 0.713 4.884 4.170 0.001 0.000 0.298 356 I C 0.250 176.005 176.117 -0.605 0.000 0.989 356 I CA 0.632 61.721 61.300 -0.352 0.000 1.173 356 I CB 1.244 39.117 38.000 -0.210 0.000 1.338 356 I HN 0.882 nan 8.210 nan 0.000 0.456 357 G N 5.728 114.374 108.800 -0.257 0.000 2.293 357 G HA2 0.042 4.002 3.960 0.001 0.000 0.282 357 G HA3 0.042 4.002 3.960 0.001 0.000 0.282 357 G C -1.359 173.521 174.900 -0.033 0.000 1.299 357 G CA -0.978 44.024 45.100 -0.164 0.000 1.018 357 G HN 0.561 nan 8.290 nan 0.000 0.478 358 K N -0.270 120.133 120.400 0.005 0.000 2.259 358 K HA 0.768 5.088 4.320 0.001 0.000 0.249 358 K C -1.063 175.612 176.600 0.126 0.000 0.942 358 K CA -0.595 55.685 56.287 -0.011 0.000 0.816 358 K CB 2.184 34.500 32.500 -0.307 0.000 1.155 358 K HN 0.526 nan 8.250 nan 0.000 0.428 359 T N 0.841 115.441 114.554 0.076 0.000 2.952 359 T HA 0.286 4.637 4.350 0.001 0.000 0.305 359 T C -1.061 173.640 174.700 0.001 0.000 1.064 359 T CA -0.700 61.324 62.100 -0.127 0.000 1.008 359 T CB 1.560 70.014 68.868 -0.690 0.000 1.078 359 T HN 0.173 nan 8.240 nan 0.000 0.459 360 V N 3.280 123.218 119.914 0.039 0.000 2.347 360 V HA 0.428 4.549 4.120 0.001 0.000 0.280 360 V C -0.823 175.277 176.094 0.009 0.000 1.021 360 V CA -0.925 61.356 62.300 -0.032 0.000 0.847 360 V CB 1.157 32.924 31.823 -0.093 0.000 0.990 360 V HN 0.789 nan 8.190 nan 0.000 0.444 361 W N 6.562 127.778 121.300 -0.141 0.000 2.329 361 W HA 0.582 5.242 4.660 0.001 0.000 0.312 361 W C -1.152 175.248 176.519 -0.198 0.000 1.054 361 W CA -2.070 55.252 57.345 -0.038 0.000 1.245 361 W CB 1.256 30.787 29.460 0.118 0.000 1.255 361 W HN 0.438 nan 8.180 nan 0.000 0.436 362 F N 5.786 126.009 119.950 0.456 0.000 2.411 362 F HA 0.300 4.827 4.527 0.000 0.000 0.355 362 F C 0.760 176.736 175.800 0.293 0.000 1.117 362 F CA -0.523 57.644 58.000 0.278 0.000 1.139 362 F CB 0.704 39.819 39.000 0.192 0.000 1.120 362 F HN 0.059 nan 8.300 nan 0.000 0.493 363 V N 2.056 122.130 119.914 0.268 0.000 2.769 363 V HA 0.513 4.633 4.120 0.001 0.000 0.312 363 V C -2.328 173.824 176.094 0.097 0.000 1.058 363 V CA -2.271 60.097 62.300 0.112 0.000 0.952 363 V CB 1.802 33.552 31.823 -0.121 0.000 1.019 363 V HN 0.394 nan 8.190 nan 0.000 0.445 364 P HA -0.003 nan 4.420 nan 0.000 0.218 364 P C 0.466 177.781 177.300 0.025 0.000 1.149 364 P CA 1.688 64.819 63.100 0.052 0.000 0.817 364 P CB 0.078 31.801 31.700 0.038 0.000 0.785 365 S N -3.658 112.043 115.700 0.002 0.000 2.625 365 S HA 0.292 4.763 4.470 0.001 0.000 0.271 365 S C 0.522 175.104 174.600 -0.030 0.000 1.161 365 S CA -0.642 57.551 58.200 -0.011 0.000 0.820 365 S CB 1.312 64.504 63.200 -0.014 0.000 1.137 365 S HN -0.176 nan 8.310 nan 0.000 0.470 366 V N 1.630 121.526 119.914 -0.029 0.000 2.548 366 V HA -0.084 4.036 4.120 0.001 0.000 0.249 366 V C 2.410 178.470 176.094 -0.056 0.000 1.055 366 V CA 2.565 64.839 62.300 -0.042 0.000 1.065 366 V CB -0.899 30.905 31.823 -0.032 0.000 0.681 366 V HN 0.994 nan 8.190 nan 0.000 0.462 367 K N -0.538 119.836 120.400 -0.042 0.000 2.116 367 K HA -0.055 4.265 4.320 0.001 0.000 0.203 367 K C 2.014 178.575 176.600 -0.066 0.000 1.052 367 K CA 1.738 57.998 56.287 -0.045 0.000 0.952 367 K CB -0.376 32.114 32.500 -0.017 0.000 0.729 367 K HN 0.405 nan 8.250 nan 0.000 0.446 368 M N 1.188 120.747 119.600 -0.068 0.000 2.296 368 M HA -0.005 4.475 4.480 0.001 0.000 0.265 368 M C 2.182 178.388 176.300 -0.156 0.000 1.064 368 M CA 1.401 56.644 55.300 -0.095 0.000 1.109 368 M CB -0.406 32.148 32.600 -0.077 0.000 1.396 368 M HN 0.510 nan 8.290 nan 0.000 0.430 369 G N 1.248 109.958 108.800 -0.151 0.000 2.511 369 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 369 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 369 G C 1.250 176.036 174.900 -0.190 0.000 1.218 369 G CA 1.066 46.051 45.100 -0.192 0.000 0.788 369 G HN 0.386 nan 8.290 nan 0.000 0.560 370 N N 0.982 119.597 118.700 -0.142 0.000 2.064 370 N HA -0.167 4.573 4.740 0.001 0.000 0.200 370 N C 2.040 177.461 175.510 -0.148 0.000 1.028 370 N CA 1.702 54.673 53.050 -0.131 0.000 0.880 370 N CB -0.563 37.861 38.487 -0.105 0.000 1.062 370 N HN 0.545 nan 8.380 nan 0.000 0.454 371 E N 0.582 120.697 120.200 -0.141 0.000 2.023 371 E HA -0.124 4.226 4.350 0.001 0.000 0.196 371 E C 2.290 178.774 176.600 -0.193 0.000 1.003 371 E CA 0.825 57.139 56.400 -0.143 0.000 0.809 371 E CB -0.259 29.377 29.700 -0.107 0.000 0.755 371 E HN 0.308 nan 8.360 nan 0.000 0.449 372 I N 1.203 121.637 120.570 -0.227 0.000 2.145 372 I HA -0.356 3.814 4.170 0.001 0.000 0.244 372 I C 2.557 178.478 176.117 -0.327 0.000 1.075 372 I CA 1.291 62.411 61.300 -0.301 0.000 1.332 372 I CB -0.351 37.294 38.000 -0.592 0.000 1.033 372 I HN 0.119 nan 8.210 nan 0.000 0.410 373 A N 0.873 123.521 122.820 -0.288 0.000 1.841 373 A HA -0.210 4.111 4.320 0.001 0.000 0.216 373 A C 2.289 179.745 177.584 -0.212 0.000 1.199 373 A CA 1.654 53.553 52.037 -0.229 0.000 0.621 373 A CB -1.085 17.810 19.000 -0.175 0.000 0.835 373 A HN 0.382 nan 8.150 nan 0.000 0.445 374 L N -0.889 120.220 121.223 -0.191 0.000 2.021 374 L HA -0.326 4.014 4.340 0.001 0.000 0.215 374 L C 2.851 179.578 176.870 -0.238 0.000 1.074 374 L CA 1.726 56.459 54.840 -0.179 0.000 0.760 374 L CB -0.892 41.075 42.059 -0.155 0.000 0.889 374 L HN 0.672 nan 8.230 nan 0.000 0.433 375 C N 0.201 119.308 119.300 -0.320 0.000 2.398 375 C HA -0.200 4.260 4.460 0.001 0.000 0.276 375 C C 2.778 177.470 174.990 -0.497 0.000 1.222 375 C CA 1.068 59.790 59.018 -0.493 0.000 1.746 375 C CB -0.810 26.483 27.740 -0.744 0.000 2.039 375 C HN 0.403 nan 8.230 nan 0.000 0.470 376 L N -0.074 120.903 121.223 -0.411 0.000 2.109 376 L HA -0.160 4.180 4.340 0.001 0.000 0.207 376 L C 2.835 179.578 176.870 -0.211 0.000 1.086 376 L CA 1.479 56.118 54.840 -0.335 0.000 0.760 376 L CB -0.722 41.093 42.059 -0.406 0.000 0.910 376 L HN 0.439 nan 8.230 nan 0.000 0.437 377 Q N -0.418 119.277 119.800 -0.174 0.000 2.084 377 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 377 Q C 2.316 178.254 176.000 -0.103 0.000 0.978 377 Q CA 1.299 57.039 55.803 -0.104 0.000 0.844 377 Q CB -0.233 28.449 28.738 -0.093 0.000 0.898 377 Q HN 0.353 nan 8.270 nan 0.000 0.426 378 R N 0.445 120.857 120.500 -0.147 0.000 2.152 378 R HA -0.070 4.270 4.340 0.001 0.000 0.232 378 R C 1.558 177.785 176.300 -0.122 0.000 1.117 378 R CA 1.107 57.125 56.100 -0.135 0.000 0.981 378 R CB -0.060 30.136 30.300 -0.174 0.000 0.870 378 R HN 0.193 nan 8.270 nan 0.000 0.451 379 A N -0.131 122.604 122.820 -0.142 0.000 2.238 379 A HA 0.192 4.512 4.320 0.001 0.000 0.208 379 A C 1.050 178.613 177.584 -0.034 0.000 1.177 379 A CA 0.703 52.683 52.037 -0.095 0.000 0.804 379 A CB -0.121 18.812 19.000 -0.112 0.000 0.823 379 A HN 0.495 nan 8.150 nan 0.000 0.482 380 G N -0.179 108.602 108.800 -0.032 0.000 2.212 380 G HA2 -0.194 3.766 3.960 0.001 0.000 0.255 380 G HA3 -0.194 3.766 3.960 0.001 0.000 0.255 380 G C -0.218 174.708 174.900 0.043 0.000 1.062 380 G CA 0.214 45.317 45.100 0.004 0.000 0.815 380 G HN 0.377 nan 8.290 nan 0.000 0.497 381 K N 0.258 120.683 120.400 0.042 0.000 2.221 381 K HA 0.368 4.688 4.320 0.001 0.000 0.258 381 K C 0.336 177.013 176.600 0.128 0.000 0.944 381 K CA -0.732 55.629 56.287 0.123 0.000 0.823 381 K CB 1.679 34.258 32.500 0.131 0.000 1.113 381 K HN 0.249 nan 8.250 nan 0.000 0.431 382 K N 2.060 122.577 120.400 0.196 0.000 2.310 382 K HA 0.167 4.488 4.320 0.001 0.000 0.290 382 K C 0.120 176.877 176.600 0.261 0.000 1.077 382 K CA -0.366 56.038 56.287 0.195 0.000 0.922 382 K CB 0.706 33.331 32.500 0.210 0.000 1.057 382 K HN 0.412 nan 8.250 nan 0.000 0.479 383 V N 2.077 122.083 119.914 0.154 0.000 2.604 383 V HA 0.600 4.720 4.120 0.001 0.000 0.305 383 V C -0.529 175.577 176.094 0.020 0.000 1.043 383 V CA -0.949 61.428 62.300 0.128 0.000 0.888 383 V CB 1.385 33.244 31.823 0.061 0.000 0.995 383 V HN 0.565 nan 8.190 nan 0.000 0.429 384 I N 4.428 124.961 120.570 -0.062 0.000 2.378 384 I HA 0.482 4.653 4.170 0.001 0.000 0.291 384 I C 0.063 176.087 176.117 -0.155 0.000 0.992 384 I CA -0.405 60.804 61.300 -0.151 0.000 1.154 384 I CB 1.750 39.572 38.000 -0.296 0.000 1.315 384 I HN 0.679 nan 8.210 nan 0.000 0.448 385 Q N 6.657 126.380 119.800 -0.128 0.000 2.241 385 Q HA 0.698 5.039 4.340 0.001 0.000 0.254 385 Q C -1.350 174.574 176.000 -0.126 0.000 0.917 385 Q CA -0.865 54.864 55.803 -0.124 0.000 0.919 385 Q CB 2.453 31.126 28.738 -0.107 0.000 1.237 385 Q HN 0.473 nan 8.270 nan 0.000 0.434 386 L N 0.165 121.314 121.223 -0.122 0.000 2.476 386 L HA 0.567 4.908 4.340 0.001 0.000 0.269 386 L C -0.328 176.499 176.870 -0.072 0.000 0.965 386 L CA -0.599 54.178 54.840 -0.104 0.000 0.845 386 L CB 1.225 43.208 42.059 -0.127 0.000 1.259 386 L HN 0.415 nan 8.230 nan 0.000 0.403 387 N N 1.101 119.768 118.700 -0.055 0.000 2.804 387 N HA 0.347 5.088 4.740 0.001 0.000 0.250 387 N C 0.157 175.652 175.510 -0.023 0.000 1.024 387 N CA -0.051 52.977 53.050 -0.037 0.000 0.995 387 N CB 0.756 39.219 38.487 -0.041 0.000 1.690 387 N HN 0.523 nan 8.380 nan 0.000 0.515 401 D N -1.007 119.566 120.400 0.287 0.000 2.618 401 D HA 0.015 4.656 4.640 0.001 0.000 0.278 401 D C -0.896 175.626 176.300 0.370 0.000 1.203 401 D CA 0.175 54.422 54.000 0.412 0.000 1.073 401 D CB 0.387 41.346 40.800 0.264 0.000 1.632 401 D HN 0.519 nan 8.370 nan 0.000 0.473 402 D N 2.033 122.551 120.400 0.197 0.000 2.383 402 D HA 0.074 4.715 4.640 0.001 0.000 0.245 402 D C -0.181 176.212 176.300 0.155 0.000 1.263 402 D CA -0.270 53.766 54.000 0.060 0.000 0.936 402 D CB -0.238 40.592 40.800 0.049 0.000 1.053 402 D HN 0.404 nan 8.370 nan 0.000 0.507 403 W N 1.381 122.733 121.300 0.087 0.000 3.075 403 W HA 0.352 5.013 4.660 0.001 0.000 0.334 403 W C -0.917 175.665 176.519 0.104 0.000 1.243 403 W CA -0.775 56.624 57.345 0.090 0.000 1.170 403 W CB 0.765 30.267 29.460 0.071 0.000 1.452 403 W HN -0.011 nan 8.180 nan 0.000 0.572 404 D N 0.072 120.819 120.400 0.579 0.000 2.514 404 D HA 0.151 4.792 4.640 0.001 0.000 0.249 404 D C -0.509 176.119 176.300 0.546 0.000 1.036 404 D CA 0.786 55.044 54.000 0.430 0.000 0.911 404 D CB 1.051 42.112 40.800 0.434 0.000 1.145 404 D HN -0.022 nan 8.370 nan 0.000 0.495 405 F N 0.908 121.190 119.950 0.553 0.000 2.565 405 F HA 0.373 4.901 4.527 0.001 0.000 0.313 405 F C -0.354 175.457 175.800 0.020 0.000 1.091 405 F CA -0.925 57.273 58.000 0.330 0.000 0.915 405 F CB 2.404 41.555 39.000 0.252 0.000 1.208 405 F HN -0.415 nan 8.300 nan 0.000 0.453 406 V N 3.876 123.803 119.914 0.022 0.000 2.487 406 V HA 0.515 4.636 4.120 0.001 0.000 0.298 406 V C -0.842 175.215 176.094 -0.061 0.000 1.028 406 V CA -0.849 61.321 62.300 -0.216 0.000 0.860 406 V CB 1.843 33.356 31.823 -0.517 0.000 0.991 406 V HN 0.472 nan 8.190 nan 0.000 0.427 407 V N 4.449 124.311 119.914 -0.087 0.000 2.334 407 V HA 0.538 4.659 4.120 0.001 0.000 0.281 407 V C 0.144 176.151 176.094 -0.144 0.000 1.016 407 V CA -0.124 62.124 62.300 -0.085 0.000 0.832 407 V CB 1.800 33.553 31.823 -0.116 0.000 0.999 407 V HN 1.015 nan 8.190 nan 0.000 0.439 408 T N 2.311 116.762 114.554 -0.172 0.000 2.887 408 T HA 0.326 4.676 4.350 0.001 0.000 0.288 408 T C 1.111 175.820 174.700 0.015 0.000 1.021 408 T CA -0.462 61.566 62.100 -0.120 0.000 1.000 408 T CB 1.868 70.612 68.868 -0.207 0.000 1.034 408 T HN 0.614 nan 8.240 nan 0.000 0.467 409 T N 0.726 115.303 114.554 0.039 0.000 2.851 409 T HA 0.116 4.466 4.350 0.001 0.000 0.262 409 T C 0.111 174.903 174.700 0.153 0.000 1.043 409 T CA 0.678 62.822 62.100 0.073 0.000 1.140 409 T CB 0.033 68.917 68.868 0.026 0.000 0.872 409 T HN 0.601 nan 8.240 nan 0.000 0.446 410 D N -0.376 120.125 120.400 0.168 0.000 2.706 410 D HA 0.224 4.864 4.640 0.001 0.000 0.227 410 D C 0.111 176.538 176.300 0.212 0.000 1.233 410 D CA -0.549 53.567 54.000 0.194 0.000 0.768 410 D CB 1.625 42.455 40.800 0.050 0.000 1.490 410 D HN 0.101 nan 8.370 nan 0.000 0.458 411 I N -0.302 120.428 120.570 0.266 0.000 3.241 411 I HA -0.108 4.062 4.170 0.001 0.000 0.280 411 I C 2.021 178.253 176.117 0.191 0.000 1.320 411 I CA 0.569 62.022 61.300 0.255 0.000 1.413 411 I CB -0.947 37.221 38.000 0.279 0.000 1.060 411 I HN 0.244 nan 8.210 nan 0.000 0.500 412 S N -0.167 115.621 115.700 0.147 0.000 2.368 412 S HA -0.100 4.370 4.470 0.001 0.000 0.224 412 S C 1.185 175.880 174.600 0.158 0.000 1.029 412 S CA 0.572 58.909 58.200 0.228 0.000 0.988 412 S CB -0.407 62.884 63.200 0.152 0.000 0.838 412 S HN 0.561 nan 8.310 nan 0.000 0.462 413 E N 1.564 121.819 120.200 0.092 0.000 2.227 413 E HA 0.331 4.682 4.350 0.001 0.000 0.282 413 E C 0.313 176.933 176.600 0.032 0.000 1.015 413 E CA -0.195 56.234 56.400 0.048 0.000 0.823 413 E CB 0.581 30.292 29.700 0.019 0.000 1.081 413 E HN 0.287 nan 8.360 nan 0.000 0.396 414 M N 0.862 120.472 119.600 0.017 0.000 7.319 414 M HA -0.274 4.207 4.480 0.001 0.000 0.207 414 M C 0.688 177.008 176.300 0.034 0.000 0.480 414 M CA 1.981 57.279 55.300 -0.003 0.000 1.311 414 M CB -2.051 30.507 32.600 -0.069 0.000 0.421 414 M HN 0.905 nan 8.290 nan 0.000 0.201 415 G N 0.997 109.805 108.800 0.014 0.000 2.587 415 G HA2 0.300 4.260 3.960 0.001 0.000 0.274 415 G HA3 0.300 4.260 3.960 0.001 0.000 0.274 415 G C -0.315 174.665 174.900 0.133 0.000 1.046 415 G CA 0.595 45.741 45.100 0.077 0.000 1.308 415 G HN 1.936 nan 8.290 nan 0.000 0.529 416 A N 2.841 125.764 122.820 0.171 0.000 2.446 416 A HA 0.755 5.075 4.320 0.001 0.000 0.282 416 A C 0.573 178.295 177.584 0.229 0.000 1.102 416 A CA 0.072 52.210 52.037 0.168 0.000 0.737 416 A CB 0.790 19.860 19.000 0.117 0.000 1.212 416 A HN 1.456 nan 8.150 nan 0.000 0.434 417 N N 0.322 119.129 118.700 0.179 0.000 2.708 417 N HA -0.157 4.583 4.740 0.001 0.000 0.255 417 N C -1.330 174.254 175.510 0.123 0.000 1.046 417 N CA 1.241 54.363 53.050 0.120 0.000 0.715 417 N CB -0.856 37.661 38.487 0.050 0.000 0.895 417 N HN 0.579 nan 8.380 nan 0.000 0.545 418 F N 1.064 121.089 119.950 0.125 0.000 2.577 418 F HA 0.212 4.739 4.527 0.001 0.000 0.344 418 F C 0.253 176.191 175.800 0.229 0.000 1.145 418 F CA -1.052 57.062 58.000 0.190 0.000 0.996 418 F CB 0.983 40.111 39.000 0.214 0.000 1.248 418 F HN -0.070 nan 8.300 nan 0.000 0.447 419 K N 2.806 123.331 120.400 0.207 0.000 2.472 419 K HA 0.565 4.886 4.320 0.001 0.000 0.280 419 K C -0.556 176.195 176.600 0.253 0.000 1.028 419 K CA 0.012 56.397 56.287 0.163 0.000 1.045 419 K CB 0.519 33.034 32.500 0.026 0.000 0.902 419 K HN 0.475 nan 8.250 nan 0.000 0.478 420 A N 1.978 124.937 122.820 0.232 0.000 2.564 420 A HA 0.623 4.944 4.320 0.001 0.000 0.288 420 A C 0.098 177.781 177.584 0.165 0.000 1.164 420 A CA -0.355 51.822 52.037 0.235 0.000 0.712 420 A CB 1.380 20.580 19.000 0.333 0.000 1.303 420 A HN 0.855 nan 8.150 nan 0.000 0.418 421 S N -1.025 114.778 115.700 0.171 0.000 2.649 421 S HA 0.360 4.831 4.470 0.001 0.000 0.246 421 S C 0.383 175.092 174.600 0.182 0.000 1.057 421 S CA -0.079 58.227 58.200 0.178 0.000 1.051 421 S CB 0.175 63.493 63.200 0.198 0.000 1.018 421 S HN 0.777 nan 8.310 nan 0.000 0.569 422 R N 0.838 121.417 120.500 0.132 0.000 2.604 422 R HA 0.624 4.965 4.340 0.001 0.000 0.281 422 R C -2.237 174.099 176.300 0.060 0.000 1.020 422 R CA -0.366 55.745 56.100 0.018 0.000 0.899 422 R CB 2.206 32.342 30.300 -0.274 0.000 1.205 422 R HN 0.133 nan 8.270 nan 0.000 0.450 423 V N 6.154 126.146 119.914 0.128 0.000 2.384 423 V HA 0.424 4.545 4.120 0.001 0.000 0.287 423 V C 0.196 176.311 176.094 0.036 0.000 1.020 423 V CA -0.650 61.772 62.300 0.203 0.000 0.850 423 V CB 1.620 33.731 31.823 0.480 0.000 0.987 423 V HN 0.641 nan 8.190 nan 0.000 0.436 424 I N 4.275 124.804 120.570 -0.069 0.000 2.312 424 I HA 0.339 4.509 4.170 0.001 0.000 0.291 424 I C -0.453 175.619 176.117 -0.074 0.000 1.031 424 I CA 0.034 61.157 61.300 -0.295 0.000 1.293 424 I CB 1.141 38.603 38.000 -0.896 0.000 1.403 424 I HN 0.555 nan 8.210 nan 0.000 0.484 425 D N 4.086 124.446 120.400 -0.067 0.000 2.471 425 D HA 0.164 4.804 4.640 0.001 0.000 0.245 425 D C 0.954 177.338 176.300 0.140 0.000 1.116 425 D CA -0.469 53.621 54.000 0.150 0.000 0.853 425 D CB 1.484 42.370 40.800 0.144 0.000 1.123 425 D HN 0.484 nan 8.370 nan 0.000 0.540 426 S N 3.451 119.306 115.700 0.257 0.000 2.474 426 S HA -0.099 4.372 4.470 0.001 0.000 0.235 426 S C 1.168 175.853 174.600 0.141 0.000 0.997 426 S CA 0.109 58.433 58.200 0.207 0.000 0.949 426 S CB -0.210 63.141 63.200 0.251 0.000 0.766 426 S HN 0.675 nan 8.310 nan 0.000 0.517 427 R N 0.147 120.729 120.500 0.137 0.000 3.875 427 R HA -0.128 4.212 4.340 0.001 0.000 0.321 427 R C -0.803 175.541 176.300 0.073 0.000 1.196 427 R CA 1.125 57.282 56.100 0.094 0.000 0.868 427 R CB -1.727 28.636 30.300 0.106 0.000 1.333 427 R HN 0.580 nan 8.270 nan 0.000 0.522 428 K N -0.143 120.305 120.400 0.081 0.000 2.444 428 K HA 0.629 4.950 4.320 0.001 0.000 0.252 428 K C -0.554 176.081 176.600 0.057 0.000 0.993 428 K CA -0.354 55.970 56.287 0.061 0.000 0.847 428 K CB 2.320 34.856 32.500 0.060 0.000 1.340 428 K HN 0.144 nan 8.250 nan 0.000 0.446 429 S N -1.425 114.297 115.700 0.036 0.000 2.552 429 S HA 0.333 4.803 4.470 0.001 0.000 0.272 429 S C -0.885 173.719 174.600 0.008 0.000 1.150 429 S CA -1.074 57.142 58.200 0.026 0.000 0.849 429 S CB 0.908 64.118 63.200 0.016 0.000 1.113 429 S HN 0.495 nan 8.310 nan 0.000 0.458 430 V N 0.443 120.356 119.914 -0.002 0.000 2.583 430 V HA 0.835 4.956 4.120 0.001 0.000 0.287 430 V C -0.477 175.594 176.094 -0.038 0.000 1.051 430 V CA -0.261 62.027 62.300 -0.022 0.000 1.010 430 V CB 0.436 32.242 31.823 -0.028 0.000 0.988 430 V HN 1.198 nan 8.190 nan 0.000 0.478 431 K N 4.690 125.055 120.400 -0.059 0.000 2.535 431 K HA 0.632 4.952 4.320 0.001 0.000 0.251 431 K C -3.204 173.302 176.600 -0.156 0.000 0.942 431 K CA -1.780 54.448 56.287 -0.099 0.000 0.798 431 K CB 2.180 34.635 32.500 -0.074 0.000 1.267 431 K HN 0.486 nan 8.250 nan 0.000 0.434 432 P HA 0.032 nan 4.420 nan 0.000 0.267 432 P C -0.783 176.361 177.300 -0.261 0.000 1.209 432 P CA 0.104 63.039 63.100 -0.275 0.000 0.763 432 P CB 0.781 32.265 31.700 -0.360 0.000 0.816 433 T N 3.672 118.103 114.554 -0.205 0.000 2.912 433 T HA 0.546 4.897 4.350 0.001 0.000 0.288 433 T C 0.325 174.906 174.700 -0.198 0.000 1.030 433 T CA -0.462 61.545 62.100 -0.154 0.000 1.020 433 T CB 1.078 69.892 68.868 -0.090 0.000 1.056 433 T HN 0.226 nan 8.240 nan 0.000 0.480 434 I N 2.354 122.834 120.570 -0.151 0.000 2.392 434 I HA 0.401 4.571 4.170 0.001 0.000 0.295 434 I C -0.744 175.333 176.117 -0.066 0.000 0.985 434 I CA -0.849 60.348 61.300 -0.171 0.000 1.221 434 I CB 1.371 39.300 38.000 -0.119 0.000 1.366 434 I HN 0.432 nan 8.210 nan 0.000 0.467 435 I N 5.268 125.804 120.570 -0.057 0.000 2.331 435 I HA 0.157 4.327 4.170 0.001 0.000 0.292 435 I C 1.293 177.447 176.117 0.061 0.000 0.998 435 I CA 0.310 61.613 61.300 0.005 0.000 1.267 435 I CB 1.596 39.600 38.000 0.005 0.000 1.386 435 I HN 0.610 nan 8.210 nan 0.000 0.476 436 T N 2.781 117.372 114.554 0.061 0.000 2.643 436 T HA -0.106 4.245 4.350 0.001 0.000 0.264 436 T C 0.825 175.586 174.700 0.102 0.000 1.045 436 T CA 1.118 63.268 62.100 0.084 0.000 1.155 436 T CB -0.136 68.759 68.868 0.046 0.000 0.863 436 T HN 0.497 nan 8.240 nan 0.000 0.420 437 E N -0.461 119.785 120.200 0.077 0.000 2.371 437 E HA 0.447 4.798 4.350 0.001 0.000 0.257 437 E C 0.908 177.570 176.600 0.103 0.000 1.134 437 E CA 0.825 57.273 56.400 0.080 0.000 0.919 437 E CB 0.533 30.265 29.700 0.053 0.000 1.025 437 E HN 0.371 nan 8.360 nan 0.000 0.438 438 G N 2.263 111.126 108.800 0.106 0.000 2.979 438 G HA2 -0.189 3.771 3.960 0.001 0.000 0.238 438 G HA3 -0.189 3.771 3.960 0.001 0.000 0.238 438 G C 0.308 175.304 174.900 0.160 0.000 1.805 438 G CA 0.234 45.407 45.100 0.121 0.000 1.389 438 G HN 0.511 nan 8.290 nan 0.000 0.517 439 E N 1.129 121.478 120.200 0.248 0.000 2.713 439 E HA 0.441 4.792 4.350 0.001 0.000 0.199 439 E C 0.467 177.348 176.600 0.468 0.000 0.940 439 E CA 1.021 57.633 56.400 0.354 0.000 1.310 439 E CB 1.370 31.314 29.700 0.406 0.000 1.129 439 E HN 2.157 nan 8.360 nan 0.000 0.557 440 G N 1.581 110.638 108.800 0.429 0.000 2.742 440 G HA2 -0.009 3.951 3.960 0.001 0.000 0.686 440 G HA3 -0.009 3.951 3.960 0.001 0.000 0.686 440 G C -0.850 174.382 174.900 0.554 0.000 1.220 440 G CA -0.514 44.939 45.100 0.589 0.000 0.783 440 G HN 0.060 nan 8.290 nan 0.000 0.646 441 R N -0.350 120.254 120.500 0.174 0.000 2.664 441 R HA 0.585 4.925 4.340 0.001 0.000 0.260 441 R C -1.375 174.639 176.300 -0.477 0.000 1.062 441 R CA -0.773 55.253 56.100 -0.123 0.000 0.902 441 R CB 2.055 32.375 30.300 0.032 0.000 1.258 441 R HN 0.830 nan 8.270 nan 0.000 0.465 442 V N 4.951 124.511 119.914 -0.591 0.000 2.409 442 V HA 0.507 4.627 4.120 0.001 0.000 0.291 442 V C -0.045 175.889 176.094 -0.267 0.000 1.020 442 V CA -0.663 61.327 62.300 -0.518 0.000 0.848 442 V CB 1.557 32.972 31.823 -0.681 0.000 0.990 442 V HN 0.640 nan 8.190 nan 0.000 0.430 443 I N 4.728 125.179 120.570 -0.197 0.000 2.607 443 I HA 0.511 4.682 4.170 0.001 0.000 0.305 443 I C -0.718 175.311 176.117 -0.147 0.000 0.995 443 I CA -0.804 60.419 61.300 -0.127 0.000 1.148 443 I CB 1.754 39.712 38.000 -0.070 0.000 1.323 443 I HN 0.509 nan 8.210 nan 0.000 0.461 444 L N 6.949 128.093 121.223 -0.131 0.000 2.321 444 L HA 0.464 4.804 4.340 0.001 0.000 0.272 444 L C 0.436 177.261 176.870 -0.076 0.000 1.050 444 L CA -0.274 54.493 54.840 -0.122 0.000 0.893 444 L CB 0.676 42.646 42.059 -0.148 0.000 1.272 444 L HN 0.726 nan 8.230 nan 0.000 0.435 445 G N 1.997 110.759 108.800 -0.063 0.000 2.568 445 G HA2 0.328 4.289 3.960 0.001 0.000 0.293 445 G HA3 0.328 4.289 3.960 0.001 0.000 0.293 445 G C -0.434 174.451 174.900 -0.025 0.000 1.347 445 G CA -0.566 44.511 45.100 -0.038 0.000 1.039 445 G HN 0.491 nan 8.290 nan 0.000 0.523 446 E N 0.683 120.876 120.200 -0.012 0.000 2.413 446 E HA 0.111 4.461 4.350 0.001 0.000 0.263 446 E C -2.051 174.548 176.600 -0.001 0.000 1.015 446 E CA -0.905 55.493 56.400 -0.003 0.000 0.916 446 E CB 0.405 30.108 29.700 0.004 0.000 0.947 446 E HN 0.092 nan 8.360 nan 0.000 0.440 447 P HA -0.095 nan 4.420 nan 0.000 0.261 447 P C -0.730 176.581 177.300 0.017 0.000 1.183 447 P CA 0.450 63.556 63.100 0.010 0.000 0.761 447 P CB 0.602 32.312 31.700 0.016 0.000 0.785 448 S N 2.561 118.272 115.700 0.018 0.000 2.759 448 S HA 0.797 5.268 4.470 0.001 0.000 0.310 448 S C -0.370 174.251 174.600 0.034 0.000 1.123 448 S CA -0.805 57.411 58.200 0.026 0.000 0.959 448 S CB 1.337 64.551 63.200 0.022 0.000 1.172 448 S HN 0.416 nan 8.310 nan 0.000 0.539 449 A N 1.123 123.968 122.820 0.043 0.000 2.477 449 A HA 0.526 4.846 4.320 0.001 0.000 0.246 449 A C 0.632 178.241 177.584 0.042 0.000 1.078 449 A CA -0.156 51.911 52.037 0.050 0.000 0.770 449 A CB -0.706 18.332 19.000 0.063 0.000 1.011 449 A HN 1.618 nan 8.150 nan 0.000 0.494 450 V N 0.972 120.907 119.914 0.035 0.000 3.083 450 V HA 0.578 4.699 4.120 0.001 0.000 0.306 450 V C 0.556 176.661 176.094 0.019 0.000 1.077 450 V CA -0.511 61.800 62.300 0.018 0.000 1.073 450 V CB 0.488 32.307 31.823 -0.007 0.000 1.081 450 V HN 0.875 nan 8.190 nan 0.000 0.474 451 T N 1.945 116.510 114.554 0.018 0.000 2.918 451 T HA 0.432 4.782 4.350 0.001 0.000 0.302 451 T C 1.387 176.076 174.700 -0.019 0.000 1.045 451 T CA 0.207 62.320 62.100 0.021 0.000 1.114 451 T CB 1.248 70.145 68.868 0.047 0.000 0.965 451 T HN 1.198 nan 8.240 nan 0.000 0.540 452 A N 1.948 124.750 122.820 -0.029 0.000 1.933 452 A HA 0.110 4.431 4.320 0.001 0.000 0.218 452 A C 2.537 180.056 177.584 -0.107 0.000 1.175 452 A CA 1.491 53.476 52.037 -0.086 0.000 0.628 452 A CB -1.183 17.772 19.000 -0.075 0.000 0.814 452 A HN 0.985 nan 8.150 nan 0.000 0.444 453 A N -0.952 121.836 122.820 -0.054 0.000 1.940 453 A HA -0.120 4.201 4.320 0.001 0.000 0.219 453 A C 2.445 179.989 177.584 -0.067 0.000 1.176 453 A CA 2.120 54.128 52.037 -0.048 0.000 0.631 453 A CB -0.818 18.193 19.000 0.018 0.000 0.814 453 A HN 0.467 nan 8.150 nan 0.000 0.446 454 S N -1.063 114.604 115.700 -0.055 0.000 2.406 454 S HA 0.100 4.571 4.470 0.001 0.000 0.228 454 S C 2.128 176.637 174.600 -0.152 0.000 1.020 454 S CA 1.128 59.281 58.200 -0.079 0.000 0.965 454 S CB -0.319 62.843 63.200 -0.063 0.000 0.798 454 S HN 0.754 nan 8.310 nan 0.000 0.488 455 A N 1.189 123.913 122.820 -0.161 0.000 1.929 455 A HA 0.282 4.603 4.320 0.001 0.000 0.216 455 A C 2.351 179.754 177.584 -0.301 0.000 1.176 455 A CA 1.516 53.429 52.037 -0.207 0.000 0.628 455 A CB -1.152 17.729 19.000 -0.199 0.000 0.816 455 A HN 0.578 nan 8.150 nan 0.000 0.444 456 A N -0.840 121.805 122.820 -0.292 0.000 1.892 456 A HA -0.252 4.068 4.320 0.001 0.000 0.218 456 A C 2.131 179.563 177.584 -0.253 0.000 1.188 456 A CA 1.795 53.653 52.037 -0.298 0.000 0.631 456 A CB -0.576 18.294 19.000 -0.216 0.000 0.822 456 A HN 0.500 nan 8.150 nan 0.000 0.447 457 Q N -0.721 118.952 119.800 -0.213 0.000 2.170 457 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 457 Q C 2.301 178.197 176.000 -0.173 0.000 0.976 457 Q CA 1.387 57.085 55.803 -0.175 0.000 0.858 457 Q CB -0.217 28.445 28.738 -0.127 0.000 0.907 457 Q HN 0.702 nan 8.270 nan 0.000 0.433 458 R N 0.028 120.350 120.500 -0.297 0.000 2.057 458 R HA -0.033 4.308 4.340 0.001 0.000 0.229 458 R C 2.355 178.579 176.300 -0.126 0.000 1.136 458 R CA 0.955 56.791 56.100 -0.440 0.000 0.952 458 R CB -0.280 29.522 30.300 -0.830 0.000 0.848 458 R HN 0.091 nan 8.270 nan 0.000 0.430 459 R N 0.584 120.931 120.500 -0.255 0.000 2.170 459 R HA -0.133 4.207 4.340 0.001 0.000 0.242 459 R C 2.005 178.210 176.300 -0.158 0.000 1.145 459 R CA 1.604 57.460 56.100 -0.407 0.000 0.984 459 R CB -0.462 29.256 30.300 -0.969 0.000 0.869 459 R HN 0.335 nan 8.270 nan 0.000 0.455 460 G N 0.295 109.025 108.800 -0.117 0.000 2.470 460 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 460 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 460 G C 1.330 176.257 174.900 0.046 0.000 1.121 460 G CA 0.063 45.139 45.100 -0.041 0.000 0.766 460 G HN 0.196 nan 8.290 nan 0.000 0.553 461 R N -0.200 120.366 120.500 0.109 0.000 2.235 461 R HA 0.049 4.390 4.340 0.001 0.000 0.213 461 R C 0.407 176.804 176.300 0.161 0.000 1.059 461 R CA 0.457 56.663 56.100 0.177 0.000 0.997 461 R CB -0.374 30.099 30.300 0.289 0.000 0.884 461 R HN 0.234 nan 8.270 nan 0.000 0.462 462 T N -1.591 113.043 114.554 0.134 0.000 2.932 462 T HA 0.457 4.807 4.350 0.001 0.000 0.289 462 T C -0.083 174.668 174.700 0.084 0.000 1.039 462 T CA 0.146 62.323 62.100 0.128 0.000 1.024 462 T CB 1.852 70.818 68.868 0.164 0.000 1.090 462 T HN 0.367 nan 8.240 nan 0.000 0.496 463 G N 2.358 111.207 108.800 0.081 0.000 2.298 463 G HA2 -0.228 3.733 3.960 0.001 0.000 0.287 463 G HA3 -0.228 3.733 3.960 0.001 0.000 0.287 463 G C 0.420 175.347 174.900 0.045 0.000 1.075 463 G CA 0.582 45.716 45.100 0.057 0.000 0.960 463 G HN 0.787 nan 8.290 nan 0.000 0.502 464 R N -1.013 119.521 120.500 0.057 0.000 2.549 464 R HA 0.198 4.538 4.340 0.001 0.000 0.344 464 R C 0.092 176.424 176.300 0.053 0.000 0.979 464 R CA -0.381 55.755 56.100 0.059 0.000 1.140 464 R CB 0.460 30.805 30.300 0.075 0.000 1.377 464 R HN 0.247 nan 8.270 nan 0.000 0.541 465 N N 2.218 120.945 118.700 0.045 0.000 2.558 465 N HA 0.215 4.956 4.740 0.001 0.000 0.242 465 N C -2.108 173.419 175.510 0.027 0.000 0.979 465 N CA -1.946 51.124 53.050 0.034 0.000 0.931 465 N CB 2.016 40.521 38.487 0.031 0.000 1.122 465 N HN -0.178 nan 8.380 nan 0.000 0.508 466 P HA -0.053 nan 4.420 nan 0.000 0.218 466 P C 0.932 178.241 177.300 0.014 0.000 1.146 466 P CA 1.054 64.165 63.100 0.019 0.000 0.813 466 P CB 0.442 32.154 31.700 0.019 0.000 0.778 467 S N -1.264 114.444 115.700 0.013 0.000 2.428 467 S HA -0.058 4.412 4.470 0.001 0.000 0.230 467 S C 0.868 175.475 174.600 0.010 0.000 1.014 467 S CA 0.808 59.013 58.200 0.008 0.000 0.957 467 S CB -0.476 62.727 63.200 0.004 0.000 0.784 467 S HN 0.358 nan 8.310 nan 0.000 0.499 468 Q N 0.122 119.931 119.800 0.016 0.000 2.360 468 Q HA 0.592 4.933 4.340 0.001 0.000 0.254 468 Q C 0.336 176.353 176.000 0.028 0.000 0.975 468 Q CA -0.338 55.478 55.803 0.021 0.000 0.912 468 Q CB 1.457 30.212 28.738 0.027 0.000 1.212 468 Q HN 0.317 nan 8.270 nan 0.000 0.452 469 A N 2.239 125.074 122.820 0.026 0.000 2.167 469 A HA 0.217 4.538 4.320 0.001 0.000 0.208 469 A C 1.421 179.026 177.584 0.036 0.000 1.198 469 A CA 0.499 52.551 52.037 0.026 0.000 0.863 469 A CB 0.397 19.407 19.000 0.017 0.000 0.904 469 A HN 0.760 nan 8.150 nan 0.000 0.484 470 G N 0.214 109.041 108.800 0.044 0.000 3.518 470 G HA2 0.312 4.272 3.960 0.001 0.000 0.273 470 G HA3 0.312 4.272 3.960 0.001 0.000 0.273 470 G C -0.600 174.353 174.900 0.088 0.000 1.199 470 G CA -0.206 44.929 45.100 0.058 0.000 0.899 470 G HN 0.229 nan 8.290 nan 0.000 0.533 471 D N 1.337 121.789 120.400 0.088 0.000 2.400 471 D HA 0.332 4.972 4.640 0.001 0.000 0.238 471 D C 0.675 177.043 176.300 0.114 0.000 1.157 471 D CA 0.514 54.581 54.000 0.112 0.000 0.889 471 D CB 0.907 41.768 40.800 0.100 0.000 1.199 471 D HN 0.638 nan 8.370 nan 0.000 0.436 472 E N -0.039 120.236 120.200 0.125 0.000 2.408 472 E HA 0.486 4.836 4.350 0.001 0.000 0.275 472 E C -1.572 175.134 176.600 0.176 0.000 0.935 472 E CA -1.150 55.323 56.400 0.121 0.000 0.775 472 E CB 1.630 31.366 29.700 0.060 0.000 1.277 472 E HN 0.352 nan 8.360 nan 0.000 0.455 473 Y N 1.077 121.408 120.300 0.052 0.000 2.327 473 Y HA 0.446 4.996 4.550 0.001 0.000 0.325 473 Y C -1.628 174.343 175.900 0.118 0.000 0.999 473 Y CA -1.165 56.990 58.100 0.092 0.000 1.195 473 Y CB 1.221 39.761 38.460 0.135 0.000 1.132 473 Y HN 0.825 nan 8.280 nan 0.000 0.455 474 C N 7.515 126.586 119.300 -0.382 0.000 2.264 474 C HA 0.593 5.053 4.460 0.001 0.000 0.324 474 C C -0.719 173.973 174.990 -0.497 0.000 1.267 474 C CA -0.919 57.847 59.018 -0.421 0.000 1.618 474 C CB -1.757 25.717 27.740 -0.444 0.000 2.278 474 C HN 0.796 nan 8.230 nan 0.000 0.499 475 Y N 0.356 120.340 120.300 -0.528 0.000 2.509 475 Y HA 0.870 5.420 4.550 0.000 0.000 0.341 475 Y C 0.092 175.882 175.900 -0.183 0.000 1.038 475 Y CA -1.072 56.802 58.100 -0.375 0.000 1.089 475 Y CB 1.476 39.765 38.460 -0.285 0.000 1.241 475 Y HN 0.694 nan 8.280 nan 0.000 0.468 476 G N 0.591 109.350 108.800 -0.068 0.000 2.683 476 G HA2 0.605 4.565 3.960 0.001 0.000 0.299 476 G HA3 0.605 4.565 3.960 0.001 0.000 0.299 476 G C -0.424 174.466 174.900 -0.016 0.000 1.432 476 G CA -0.607 44.426 45.100 -0.112 0.000 0.978 476 G HN 1.592 nan 8.290 nan 0.000 0.513 477 G N 1.510 110.252 108.800 -0.097 0.000 2.650 477 G HA2 0.063 4.023 3.960 0.001 0.000 0.686 477 G HA3 0.063 4.023 3.960 0.001 0.000 0.686 477 G C -0.681 174.176 174.900 -0.071 0.000 1.205 477 G CA -0.996 44.045 45.100 -0.098 0.000 0.781 477 G HN 0.890 nan 8.290 nan 0.000 0.648 478 H N -0.178 118.973 119.070 0.135 0.000 2.500 478 H HA 0.748 5.304 4.556 0.001 0.000 0.351 478 H C 1.183 176.554 175.328 0.072 0.000 1.281 478 H CA 0.523 56.644 56.048 0.121 0.000 1.368 478 H CB 1.302 31.126 29.762 0.104 0.000 1.616 478 H HN 0.922 nan 8.280 nan 0.000 0.591 479 T N -1.385 113.283 114.554 0.190 0.000 2.902 479 T HA 0.345 4.695 4.350 0.001 0.000 0.280 479 T C 0.090 174.838 174.700 0.080 0.000 0.992 479 T CA -0.970 61.183 62.100 0.089 0.000 1.015 479 T CB 1.100 69.983 68.868 0.025 0.000 1.044 479 T HN 0.565 nan 8.240 nan 0.000 0.520 480 N N -0.028 118.707 118.700 0.059 0.000 2.410 480 N HA 0.283 5.023 4.740 0.001 0.000 0.287 480 N C 0.539 176.080 175.510 0.051 0.000 1.044 480 N CA -0.582 52.501 53.050 0.055 0.000 0.881 480 N CB 1.663 40.185 38.487 0.058 0.000 1.405 480 N HN 0.584 nan 8.380 nan 0.000 0.490 481 E N 0.707 120.933 120.200 0.043 0.000 2.299 481 E HA -0.011 4.340 4.350 0.001 0.000 0.193 481 E C -0.597 176.035 176.600 0.052 0.000 0.998 481 E CA 0.628 57.055 56.400 0.044 0.000 0.851 481 E CB 0.023 29.737 29.700 0.024 0.000 0.795 481 E HN 0.614 nan 8.360 nan 0.000 0.492 482 D N 1.831 122.261 120.400 0.049 0.000 2.349 482 D HA 0.012 4.652 4.640 0.001 0.000 0.266 482 D C 0.368 176.725 176.300 0.094 0.000 1.293 482 D CA 0.400 54.432 54.000 0.054 0.000 0.926 482 D CB 0.521 41.350 40.800 0.048 0.000 1.090 482 D HN -0.049 nan 8.370 nan 0.000 0.502 483 D N 0.392 120.866 120.400 0.123 0.000 2.479 483 D HA -0.021 4.620 4.640 0.001 0.000 0.216 483 D C 1.370 177.853 176.300 0.306 0.000 1.110 483 D CA 0.066 54.230 54.000 0.273 0.000 0.841 483 D CB 0.593 41.694 40.800 0.501 0.000 1.040 483 D HN 0.136 nan 8.370 nan 0.000 0.505 484 S N 2.015 117.773 115.700 0.098 0.000 2.409 484 S HA -0.226 4.244 4.470 0.001 0.000 0.237 484 S C 1.606 176.345 174.600 0.232 0.000 1.060 484 S CA 1.371 59.608 58.200 0.062 0.000 1.052 484 S CB -0.392 62.905 63.200 0.163 0.000 0.871 484 S HN 0.480 nan 8.310 nan 0.000 0.465 485 N N 0.539 119.361 118.700 0.202 0.000 2.467 485 N HA -0.027 4.714 4.740 0.001 0.000 0.184 485 N C 0.645 176.230 175.510 0.125 0.000 1.106 485 N CA 0.215 53.354 53.050 0.148 0.000 0.892 485 N CB -0.657 37.881 38.487 0.085 0.000 0.969 485 N HN 0.436 nan 8.380 nan 0.000 0.454 486 C N 1.557 120.977 119.300 0.201 0.000 2.648 486 C HA 0.508 4.969 4.460 0.001 0.000 0.419 486 C C 2.146 177.142 174.990 0.009 0.000 1.352 486 C CA -0.158 58.895 59.018 0.058 0.000 1.816 486 C CB -0.356 27.415 27.740 0.051 0.000 2.598 486 C HN 0.527 nan 8.230 nan 0.000 0.598 487 A N 4.121 126.835 122.820 -0.176 0.000 1.948 487 A HA -0.193 4.127 4.320 0.001 0.000 0.220 487 A C 2.090 179.624 177.584 -0.083 0.000 1.177 487 A CA 1.984 53.920 52.037 -0.167 0.000 0.636 487 A CB -0.829 17.990 19.000 -0.303 0.000 0.815 487 A HN 1.030 nan 8.150 nan 0.000 0.449 488 H N -1.515 117.461 119.070 -0.157 0.000 2.390 488 H HA -0.220 4.337 4.556 0.001 0.000 0.298 488 H C 1.965 177.186 175.328 -0.179 0.000 1.106 488 H CA 1.487 57.387 56.048 -0.247 0.000 1.297 488 H CB -0.557 28.932 29.762 -0.454 0.000 1.375 488 H HN 0.827 nan 8.280 nan 0.000 0.509 489 W N 0.852 122.259 121.300 0.177 0.000 2.354 489 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 489 W C 2.805 179.405 176.519 0.133 0.000 1.206 489 W CA 1.298 58.749 57.345 0.177 0.000 1.290 489 W CB -0.814 28.701 29.460 0.092 0.000 1.152 489 W HN -0.002 nan 8.180 nan 0.000 0.489 490 T N 0.533 115.261 114.554 0.289 0.000 2.699 490 T HA -0.247 4.103 4.350 0.001 0.000 0.268 490 T C 1.338 176.021 174.700 -0.029 0.000 1.036 490 T CA 1.936 64.095 62.100 0.099 0.000 1.147 490 T CB -0.406 68.517 68.868 0.092 0.000 0.862 490 T HN 0.258 nan 8.240 nan 0.000 0.446 491 E N 0.794 121.023 120.200 0.049 0.000 2.153 491 E HA -0.037 4.313 4.350 0.001 0.000 0.194 491 E C 2.534 179.171 176.600 0.061 0.000 0.988 491 E CA 0.864 57.283 56.400 0.031 0.000 0.811 491 E CB -0.193 29.569 29.700 0.104 0.000 0.746 491 E HN 0.493 nan 8.360 nan 0.000 0.466 492 A N 1.486 124.396 122.820 0.151 0.000 1.898 492 A HA -0.154 4.166 4.320 0.001 0.000 0.216 492 A C 2.130 179.883 177.584 0.281 0.000 1.181 492 A CA 0.979 53.134 52.037 0.196 0.000 0.620 492 A CB -0.234 18.936 19.000 0.284 0.000 0.819 492 A HN -0.010 nan 8.150 nan 0.000 0.442 493 R N -0.164 120.546 120.500 0.350 0.000 2.092 493 R HA 0.003 4.343 4.340 0.001 0.000 0.231 493 R C 1.891 178.262 176.300 0.118 0.000 1.119 493 R CA 1.326 57.621 56.100 0.326 0.000 0.970 493 R CB -0.718 29.688 30.300 0.177 0.000 0.864 493 R HN 0.636 nan 8.270 nan 0.000 0.440 494 I N 0.357 120.830 120.570 -0.161 0.000 2.335 494 I HA -0.309 3.862 4.170 0.001 0.000 0.251 494 I C 2.386 178.477 176.117 -0.044 0.000 1.129 494 I CA 1.253 62.369 61.300 -0.307 0.000 1.402 494 I CB -0.145 37.491 38.000 -0.606 0.000 1.069 494 I HN 0.137 nan 8.210 nan 0.000 0.424 495 M N -0.419 119.211 119.600 0.051 0.000 2.123 495 M HA -0.161 4.320 4.480 0.001 0.000 0.263 495 M C 2.328 178.681 176.300 0.087 0.000 1.069 495 M CA 1.753 57.112 55.300 0.098 0.000 1.133 495 M CB -0.280 32.357 32.600 0.063 0.000 1.356 495 M HN 0.201 nan 8.290 nan 0.000 0.415 496 L N -0.024 121.265 121.223 0.111 0.000 2.093 496 L HA -0.225 4.116 4.340 0.001 0.000 0.208 496 L C 1.820 178.767 176.870 0.130 0.000 1.085 496 L CA 1.020 55.935 54.840 0.125 0.000 0.755 496 L CB -0.557 41.609 42.059 0.179 0.000 0.904 496 L HN 0.263 nan 8.230 nan 0.000 0.435 497 D N 0.203 120.686 120.400 0.138 0.000 2.104 497 D HA -0.190 4.450 4.640 0.001 0.000 0.194 497 D C 1.401 177.753 176.300 0.087 0.000 0.994 497 D CA 1.186 55.257 54.000 0.118 0.000 0.830 497 D CB -0.155 40.733 40.800 0.147 0.000 0.959 497 D HN 0.256 nan 8.370 nan 0.000 0.452 498 N N 0.122 118.870 118.700 0.080 0.000 2.375 498 N HA 0.081 4.822 4.740 0.001 0.000 0.220 498 N C -0.371 175.181 175.510 0.070 0.000 1.170 498 N CA 0.043 53.139 53.050 0.077 0.000 0.833 498 N CB 0.710 39.259 38.487 0.102 0.000 1.069 498 N HN 0.230 nan 8.380 nan 0.000 0.479 499 I N 0.980 121.587 120.570 0.062 0.000 2.377 499 I HA 0.143 4.313 4.170 0.001 0.000 0.293 499 I C -0.406 175.745 176.117 0.056 0.000 0.987 499 I CA -0.774 60.550 61.300 0.039 0.000 1.185 499 I CB 1.405 39.420 38.000 0.024 0.000 1.341 499 I HN -0.088 nan 8.210 nan 0.000 0.455 500 N N 7.465 126.190 118.700 0.042 0.000 2.458 500 N HA 0.468 5.208 4.740 0.001 0.000 0.270 500 N C -0.810 174.753 175.510 0.088 0.000 1.102 500 N CA -0.027 53.055 53.050 0.054 0.000 0.967 500 N CB 0.867 39.375 38.487 0.035 0.000 1.078 500 N HN 0.415 nan 8.380 nan 0.000 0.471 501 M N 1.778 121.436 119.600 0.098 0.000 2.662 501 M HA 0.478 4.958 4.480 0.001 0.000 0.310 501 M C -2.299 174.054 176.300 0.089 0.000 1.204 501 M CA -2.075 53.301 55.300 0.126 0.000 0.891 501 M CB 1.847 34.530 32.600 0.139 0.000 1.732 501 M HN 0.204 nan 8.290 nan 0.000 0.467 502 P HA 0.027 nan 4.420 nan 0.000 0.264 502 P C -0.102 177.226 177.300 0.047 0.000 1.179 502 P CA 0.841 63.978 63.100 0.062 0.000 0.763 502 P CB 0.233 31.968 31.700 0.059 0.000 0.806 503 N N 1.597 120.319 118.700 0.037 0.000 2.863 503 N HA -0.229 4.512 4.740 0.001 0.000 0.245 503 N C 0.814 176.341 175.510 0.028 0.000 1.001 503 N CA 1.783 54.851 53.050 0.029 0.000 0.901 503 N CB -1.396 37.106 38.487 0.026 0.000 1.124 503 N HN 0.838 nan 8.380 nan 0.000 0.582 504 G N -1.756 107.065 108.800 0.034 0.000 2.157 504 G HA2 -0.265 3.696 3.960 0.001 0.000 0.239 504 G HA3 -0.265 3.696 3.960 0.001 0.000 0.239 504 G C 0.074 174.995 174.900 0.035 0.000 0.982 504 G CA 0.253 45.372 45.100 0.032 0.000 0.650 504 G HN 0.423 nan 8.290 nan 0.000 0.527 505 L N 0.215 121.462 121.223 0.041 0.000 2.464 505 L HA 0.593 4.933 4.340 0.001 0.000 0.264 505 L C 0.997 177.900 176.870 0.056 0.000 1.199 505 L CA -0.505 54.361 54.840 0.043 0.000 0.818 505 L CB 0.555 42.640 42.059 0.042 0.000 1.102 505 L HN 0.049 nan 8.230 nan 0.000 0.473 506 I N 1.176 121.779 120.570 0.055 0.000 2.354 506 I HA 0.360 4.530 4.170 0.001 0.000 0.292 506 I C 0.387 176.555 176.117 0.085 0.000 0.989 506 I CA -0.472 60.870 61.300 0.071 0.000 1.188 506 I CB 1.732 39.768 38.000 0.061 0.000 1.342 506 I HN 0.682 nan 8.210 nan 0.000 0.457 507 A N 6.656 129.544 122.820 0.112 0.000 2.511 507 A HA 0.209 4.530 4.320 0.001 0.000 0.242 507 A C 0.011 177.682 177.584 0.146 0.000 1.069 507 A CA 0.038 52.149 52.037 0.122 0.000 0.763 507 A CB 0.099 19.194 19.000 0.158 0.000 1.001 507 A HN 0.757 nan 8.150 nan 0.000 0.498 508 Q N 0.558 120.438 119.800 0.133 0.000 2.221 508 Q HA 0.427 4.767 4.340 0.001 0.000 0.242 508 Q C -0.907 175.251 176.000 0.265 0.000 0.940 508 Q CA -0.521 55.391 55.803 0.180 0.000 0.896 508 Q CB 0.975 29.784 28.738 0.118 0.000 1.226 508 Q HN 0.674 nan 8.270 nan 0.000 0.463 509 F N 0.897 120.886 119.950 0.065 0.000 2.496 509 F HA -0.026 4.502 4.527 0.001 0.000 0.344 509 F C 0.356 176.242 175.800 0.144 0.000 1.155 509 F CA -0.293 57.767 58.000 0.100 0.000 1.302 509 F CB 0.168 39.206 39.000 0.063 0.000 1.159 509 F HN 0.413 nan 8.300 nan 0.000 0.595 510 Y N 3.352 123.699 120.300 0.078 0.000 2.717 510 Y HA -0.071 4.479 4.550 0.000 0.000 0.330 510 Y C 1.491 177.464 175.900 0.121 0.000 1.217 510 Y CA -0.285 57.866 58.100 0.084 0.000 1.506 510 Y CB 0.310 38.816 38.460 0.077 0.000 1.268 510 Y HN 0.704 nan 8.280 nan 0.000 0.561 511 Q N 5.312 125.012 119.800 -0.166 0.000 2.082 511 Q HA -0.229 4.111 4.340 0.001 0.000 0.211 511 Q C -0.643 175.206 176.000 -0.250 0.000 1.002 511 Q CA 2.642 58.331 55.803 -0.190 0.000 0.868 511 Q CB -1.163 27.470 28.738 -0.174 0.000 0.931 511 Q HN 0.620 nan 8.270 nan 0.000 0.414 512 P HA -0.175 nan 4.420 nan 0.000 0.218 512 P C 0.082 177.294 177.300 -0.145 0.000 1.146 512 P CA 1.431 64.361 63.100 -0.283 0.000 0.813 512 P CB -0.031 31.461 31.700 -0.346 0.000 0.778 513 E N -1.631 118.537 120.200 -0.054 0.000 2.476 513 E HA 0.121 4.472 4.350 0.001 0.000 0.196 513 E C 1.643 178.266 176.600 0.037 0.000 1.029 513 E CA -0.171 56.263 56.400 0.057 0.000 0.896 513 E CB 0.013 29.921 29.700 0.346 0.000 1.012 513 E HN 0.236 nan 8.360 nan 0.000 0.475 514 R N 1.385 121.866 120.500 -0.032 0.000 2.235 514 R HA -0.063 4.278 4.340 0.001 0.000 0.213 514 R C 1.512 177.640 176.300 -0.287 0.000 1.059 514 R CA 0.843 56.871 56.100 -0.120 0.000 0.997 514 R CB 0.094 30.357 30.300 -0.062 0.000 0.884 514 R HN 0.198 nan 8.270 nan 0.000 0.462 515 E N 0.411 120.430 120.200 -0.303 0.000 2.445 515 E HA -0.045 4.305 4.350 0.001 0.000 0.189 515 E C 0.744 177.018 176.600 -0.544 0.000 1.069 515 E CA 0.437 56.624 56.400 -0.355 0.000 0.871 515 E CB 0.358 29.915 29.700 -0.237 0.000 0.991 515 E HN 0.007 nan 8.360 nan 0.000 0.481 516 K N 0.595 120.587 120.400 -0.679 0.000 2.334 516 K HA 0.079 4.399 4.320 0.001 0.000 0.195 516 K C 0.701 176.792 176.600 -0.848 0.000 1.045 516 K CA 0.457 56.202 56.287 -0.903 0.000 1.004 516 K CB 0.834 32.454 32.500 -1.467 0.000 0.837 516 K HN 0.160 nan 8.250 nan 0.000 0.510 517 V N -1.189 118.256 119.914 -0.783 0.000 2.513 517 V HA 0.361 4.481 4.120 0.001 0.000 0.299 517 V C 0.021 175.756 176.094 -0.598 0.000 1.035 517 V CA -0.713 61.231 62.300 -0.593 0.000 0.889 517 V CB 1.247 32.744 31.823 -0.542 0.000 0.988 517 V HN 0.124 nan 8.190 nan 0.000 0.440 518 Y N 1.470 121.701 120.300 -0.116 0.000 2.507 518 Y HA 0.152 4.703 4.550 0.001 0.000 0.263 518 Y C 1.937 177.785 175.900 -0.087 0.000 1.093 518 Y CA 0.461 58.505 58.100 -0.093 0.000 1.285 518 Y CB 0.113 38.536 38.460 -0.062 0.000 1.115 518 Y HN 0.829 nan 8.280 nan 0.000 0.533 519 T N 0.881 115.460 114.554 0.043 0.000 2.855 519 T HA 0.185 4.535 4.350 0.001 0.000 0.314 519 T C 0.309 174.964 174.700 -0.076 0.000 1.077 519 T CA -0.613 61.456 62.100 -0.051 0.000 1.095 519 T CB 0.734 69.524 68.868 -0.129 0.000 0.987 519 T HN 0.241 nan 8.240 nan 0.000 0.546 520 M N 0.092 119.639 119.600 -0.088 0.000 2.310 520 M HA 0.601 5.082 4.480 0.001 0.000 0.241 520 M C -0.880 175.382 176.300 -0.065 0.000 1.162 520 M CA -0.981 54.277 55.300 -0.070 0.000 0.958 520 M CB 0.183 32.751 32.600 -0.053 0.000 1.348 520 M HN 0.279 nan 8.290 nan 0.000 0.541 521 D N 0.086 120.466 120.400 -0.033 0.000 2.345 521 D HA 0.430 5.071 4.640 0.001 0.000 0.247 521 D C 0.959 177.251 176.300 -0.014 0.000 1.108 521 D CA 1.234 55.233 54.000 -0.002 0.000 0.894 521 D CB 0.921 41.734 40.800 0.020 0.000 1.203 521 D HN 0.961 nan 8.370 nan 0.000 0.430 522 G N 1.746 110.551 108.800 0.007 0.000 2.168 522 G HA2 -0.398 3.562 3.960 0.001 0.000 0.263 522 G HA3 -0.398 3.562 3.960 0.001 0.000 0.263 522 G C 1.128 175.997 174.900 -0.051 0.000 0.977 522 G CA 0.735 45.835 45.100 -0.001 0.000 0.659 522 G HN 0.517 nan 8.290 nan 0.000 0.533 523 E N -0.504 119.614 120.200 -0.136 0.000 2.077 523 E HA -0.016 4.335 4.350 0.001 0.000 0.193 523 E C 1.649 178.067 176.600 -0.303 0.000 0.989 523 E CA 1.442 57.667 56.400 -0.291 0.000 0.800 523 E CB -0.212 29.183 29.700 -0.508 0.000 0.746 523 E HN 0.750 nan 8.360 nan 0.000 0.452 524 Y N -0.563 119.701 120.300 -0.060 0.000 2.493 524 Y HA 0.244 4.794 4.550 -0.000 0.000 0.275 524 Y C 0.397 176.307 175.900 0.017 0.000 1.183 524 Y CA -0.670 57.387 58.100 -0.072 0.000 1.258 524 Y CB 0.288 38.549 38.460 -0.333 0.000 1.108 524 Y HN -0.225 nan 8.280 nan 0.000 0.521 525 R N 1.888 122.447 120.500 0.098 0.000 2.504 525 R HA 0.112 4.453 4.340 0.001 0.000 0.291 525 R C -1.070 175.253 176.300 0.038 0.000 0.974 525 R CA 0.489 56.624 56.100 0.058 0.000 1.077 525 R CB -0.164 30.152 30.300 0.028 0.000 0.926 525 R HN 0.277 nan 8.270 nan 0.000 0.407 526 L N 4.629 125.856 121.223 0.006 0.000 2.325 526 L HA 0.589 4.929 4.340 0.001 0.000 0.278 526 L C 0.245 177.107 176.870 -0.013 0.000 1.023 526 L CA -0.732 54.086 54.840 -0.038 0.000 0.811 526 L CB 1.744 43.744 42.059 -0.098 0.000 1.249 526 L HN 0.545 nan 8.230 nan 0.000 0.431 527 R N 1.951 122.439 120.500 -0.020 0.000 2.575 527 R HA 0.689 5.030 4.340 0.001 0.000 0.293 527 R C -0.047 176.247 176.300 -0.009 0.000 0.983 527 R CA 0.416 56.511 56.100 -0.008 0.000 0.887 527 R CB 1.902 32.197 30.300 -0.007 0.000 1.184 527 R HN 0.817 nan 8.270 nan 0.000 0.445 528 G N 2.905 111.704 108.800 -0.002 0.000 2.499 528 G HA2 -0.297 3.663 3.960 0.001 0.000 0.232 528 G HA3 -0.297 3.663 3.960 0.001 0.000 0.232 528 G C 0.389 175.292 174.900 0.005 0.000 1.251 528 G CA 0.137 45.238 45.100 0.001 0.000 0.917 528 G HN 0.712 nan 8.290 nan 0.000 0.580 529 E N 0.735 120.940 120.200 0.009 0.000 2.333 529 E HA -0.112 4.239 4.350 0.001 0.000 0.200 529 E C 2.204 178.815 176.600 0.019 0.000 1.010 529 E CA 1.411 57.822 56.400 0.019 0.000 0.841 529 E CB -0.070 29.646 29.700 0.026 0.000 0.757 529 E HN 0.647 nan 8.360 nan 0.000 0.508 530 E N 0.465 120.666 120.200 0.002 0.000 2.047 530 E HA -0.125 4.225 4.350 0.001 0.000 0.191 530 E C 2.104 178.720 176.600 0.028 0.000 0.987 530 E CA 0.394 56.784 56.400 -0.016 0.000 0.799 530 E CB 0.016 29.675 29.700 -0.069 0.000 0.752 530 E HN 0.096 nan 8.360 nan 0.000 0.449 531 R N 1.074 121.598 120.500 0.041 0.000 2.139 531 R HA -0.145 4.196 4.340 0.001 0.000 0.243 531 R C 2.069 178.440 176.300 0.119 0.000 1.145 531 R CA 1.113 57.280 56.100 0.112 0.000 0.976 531 R CB -0.111 30.231 30.300 0.070 0.000 0.866 531 R HN 0.156 nan 8.270 nan 0.000 0.449 532 K N -0.068 120.366 120.400 0.057 0.000 2.044 532 K HA -0.027 4.294 4.320 0.001 0.000 0.204 532 K C 1.790 178.402 176.600 0.020 0.000 1.049 532 K CA 0.856 57.157 56.287 0.024 0.000 0.945 532 K CB -0.087 32.422 32.500 0.016 0.000 0.724 532 K HN 0.158 nan 8.250 nan 0.000 0.440 533 N N 1.055 119.787 118.700 0.054 0.000 2.104 533 N HA -0.193 4.547 4.740 0.001 0.000 0.190 533 N C 1.708 177.275 175.510 0.095 0.000 1.024 533 N CA 1.057 54.152 53.050 0.076 0.000 0.853 533 N CB -0.455 38.084 38.487 0.088 0.000 1.008 533 N HN 0.087 nan 8.380 nan 0.000 0.424 534 F N 2.062 121.978 119.950 -0.057 0.000 2.065 534 F HA -0.116 4.410 4.527 -0.000 0.000 0.298 534 F C 2.177 177.948 175.800 -0.048 0.000 1.112 534 F CA 1.170 59.132 58.000 -0.064 0.000 1.212 534 F CB -0.706 38.254 39.000 -0.067 0.000 0.975 534 F HN -0.071 nan 8.300 nan 0.000 0.476 535 L N -0.130 120.963 121.223 -0.217 0.000 2.083 535 L HA -0.197 4.143 4.340 0.001 0.000 0.209 535 L C 2.454 179.180 176.870 -0.240 0.000 1.083 535 L CA 1.689 56.334 54.840 -0.326 0.000 0.752 535 L CB -0.698 41.261 42.059 -0.166 0.000 0.899 535 L HN 0.150 nan 8.230 nan 0.000 0.433 536 E N 0.470 120.547 120.200 -0.205 0.000 2.085 536 E HA -0.216 4.135 4.350 0.001 0.000 0.194 536 E C 2.100 178.543 176.600 -0.262 0.000 0.994 536 E CA 1.335 57.528 56.400 -0.345 0.000 0.801 536 E CB -0.139 29.241 29.700 -0.533 0.000 0.743 536 E HN 0.390 nan 8.360 nan 0.000 0.453 537 L N -0.194 120.991 121.223 -0.063 0.000 2.395 537 L HA -0.036 4.304 4.340 0.001 0.000 0.218 537 L C 2.094 178.956 176.870 -0.013 0.000 1.130 537 L CA 0.186 55.089 54.840 0.104 0.000 0.826 537 L CB -0.139 42.028 42.059 0.180 0.000 0.941 537 L HN 0.164 nan 8.230 nan 0.000 0.451 538 L N -0.706 120.435 121.223 -0.137 0.000 2.007 538 L HA -0.136 4.204 4.340 0.001 0.000 0.205 538 L C 2.795 179.655 176.870 -0.017 0.000 1.073 538 L CA 1.090 55.856 54.840 -0.123 0.000 0.744 538 L CB -0.253 41.637 42.059 -0.282 0.000 0.898 538 L HN 0.147 nan 8.230 nan 0.000 0.435 539 R N -0.391 120.098 120.500 -0.017 0.000 2.048 539 R HA -0.055 4.285 4.340 0.001 0.000 0.224 539 R C 2.260 178.560 176.300 -0.001 0.000 1.163 539 R CA 2.123 58.218 56.100 -0.009 0.000 0.956 539 R CB -0.938 29.350 30.300 -0.020 0.000 0.849 539 R HN 0.267 nan 8.270 nan 0.000 0.435 540 T N 0.539 115.086 114.554 -0.012 0.000 2.595 540 T HA -0.132 4.219 4.350 0.001 0.000 0.264 540 T C 1.932 176.729 174.700 0.163 0.000 1.058 540 T CA 1.602 63.737 62.100 0.058 0.000 1.166 540 T CB -0.881 67.991 68.868 0.007 0.000 0.863 540 T HN 0.355 nan 8.240 nan 0.000 0.415 541 A N 1.132 124.090 122.820 0.231 0.000 2.070 541 A HA -0.058 4.263 4.320 0.001 0.000 0.220 541 A C 0.901 178.517 177.584 0.053 0.000 1.159 541 A CA 1.114 53.286 52.037 0.225 0.000 0.656 541 A CB -0.719 18.406 19.000 0.208 0.000 0.800 541 A HN 0.570 nan 8.150 nan 0.000 0.453 542 D N -1.033 119.391 120.400 0.039 0.000 2.697 542 D HA -0.136 4.504 4.640 0.001 0.000 0.238 542 D C -0.554 175.736 176.300 -0.017 0.000 1.152 542 D CA 0.850 54.858 54.000 0.012 0.000 0.666 542 D CB -1.262 39.553 40.800 0.026 0.000 1.037 542 D HN 0.464 nan 8.370 nan 0.000 0.423 543 L N 0.557 121.762 121.223 -0.030 0.000 2.325 543 L HA 0.414 4.755 4.340 0.001 0.000 0.279 543 L C -1.547 175.330 176.870 0.011 0.000 1.054 543 L CA -1.745 53.075 54.840 -0.033 0.000 0.804 543 L CB 1.011 43.048 42.059 -0.036 0.000 1.200 543 L HN -0.199 nan 8.230 nan 0.000 0.436 544 P HA -0.030 nan 4.420 nan 0.000 0.266 544 P C 0.941 178.322 177.300 0.134 0.000 1.193 544 P CA -0.184 62.960 63.100 0.072 0.000 0.770 544 P CB 0.899 32.638 31.700 0.065 0.000 0.836 545 V N 1.363 121.368 119.914 0.151 0.000 2.332 545 V HA -0.225 3.896 4.120 0.001 0.000 0.248 545 V C 2.141 178.393 176.094 0.262 0.000 1.055 545 V CA 1.932 64.361 62.300 0.215 0.000 1.038 545 V CB -1.411 30.522 31.823 0.183 0.000 0.651 545 V HN 0.682 nan 8.190 nan 0.000 0.450 546 W N 0.382 121.695 121.300 0.021 0.000 2.311 546 W HA -0.288 4.369 4.660 -0.004 0.000 0.326 546 W C 2.307 178.832 176.519 0.010 0.000 1.239 546 W CA 2.217 59.546 57.345 -0.027 0.000 1.258 546 W CB -0.637 28.791 29.460 -0.054 0.000 1.165 546 W HN 0.178 nan 8.180 nan 0.000 0.466 547 L N 1.562 122.991 121.223 0.344 0.000 1.990 547 L HA -0.175 4.166 4.340 0.001 0.000 0.213 547 L C 2.520 179.348 176.870 -0.069 0.000 1.072 547 L CA 2.954 57.874 54.840 0.134 0.000 0.755 547 L CB -1.763 40.451 42.059 0.259 0.000 0.889 547 L HN 0.161 nan 8.230 nan 0.000 0.432 548 A N -1.505 121.358 122.820 0.071 0.000 1.892 548 A HA -0.343 3.977 4.320 0.001 0.000 0.218 548 A C 2.343 179.987 177.584 0.100 0.000 1.188 548 A CA 2.184 54.292 52.037 0.118 0.000 0.631 548 A CB -1.329 17.785 19.000 0.189 0.000 0.822 548 A HN 0.672 nan 8.150 nan 0.000 0.447 549 Y N 0.526 120.793 120.300 -0.056 0.000 2.114 549 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 549 Y C 2.338 177.900 175.900 -0.564 0.000 1.143 549 Y CA 2.313 60.162 58.100 -0.418 0.000 1.135 549 Y CB -0.153 37.960 38.460 -0.578 0.000 0.980 549 Y HN 0.121 nan 8.280 nan 0.000 0.499 550 K N 0.082 120.072 120.400 -0.683 0.000 2.034 550 K HA -0.207 4.114 4.320 0.001 0.000 0.214 550 K C 2.135 178.068 176.600 -1.112 0.000 1.051 550 K CA 1.722 57.308 56.287 -1.167 0.000 0.931 550 K CB -1.068 30.417 32.500 -1.691 0.000 0.715 550 K HN 0.336 nan 8.250 nan 0.000 0.446 551 V N 1.388 120.794 119.914 -0.846 0.000 2.214 551 V HA -0.302 3.819 4.120 0.001 0.000 0.245 551 V C 2.527 178.328 176.094 -0.489 0.000 1.047 551 V CA 2.262 64.157 62.300 -0.675 0.000 0.998 551 V CB -0.916 30.465 31.823 -0.735 0.000 0.633 551 V HN 0.408 nan 8.190 nan 0.000 0.446 552 A N -0.210 122.375 122.820 -0.392 0.000 1.917 552 A HA -0.214 4.106 4.320 0.001 0.000 0.219 552 A C 2.339 179.704 177.584 -0.365 0.000 1.182 552 A CA 2.479 54.351 52.037 -0.276 0.000 0.633 552 A CB -0.911 18.005 19.000 -0.141 0.000 0.819 552 A HN 0.688 nan 8.150 nan 0.000 0.448 553 A N -0.648 121.798 122.820 -0.623 0.000 2.067 553 A HA 0.269 4.590 4.320 0.001 0.000 0.219 553 A C 2.264 179.637 177.584 -0.352 0.000 1.158 553 A CA 1.642 53.314 52.037 -0.608 0.000 0.661 553 A CB -0.680 17.686 19.000 -1.057 0.000 0.801 553 A HN 1.089 nan 8.150 nan 0.000 0.452 554 A N -1.859 120.782 122.820 -0.299 0.000 2.167 554 A HA 0.394 4.714 4.320 0.001 0.000 0.214 554 A C 1.794 179.346 177.584 -0.053 0.000 1.151 554 A CA 1.306 53.280 52.037 -0.104 0.000 0.735 554 A CB -0.706 18.319 19.000 0.042 0.000 0.802 554 A HN 1.801 nan 8.150 nan 0.000 0.467 555 G N -1.915 106.832 108.800 -0.088 0.000 2.159 555 G HA2 -0.143 3.818 3.960 0.001 0.000 0.227 555 G HA3 -0.143 3.818 3.960 0.001 0.000 0.227 555 G C 0.296 175.194 174.900 -0.003 0.000 0.986 555 G CA 0.159 45.236 45.100 -0.037 0.000 0.651 555 G HN 0.956 nan 8.290 nan 0.000 0.523 556 V N 0.457 120.361 119.914 -0.017 0.000 3.083 556 V HA 0.768 4.888 4.120 0.001 0.000 0.306 556 V C 0.888 177.017 176.094 0.057 0.000 1.077 556 V CA 0.620 62.943 62.300 0.038 0.000 1.073 556 V CB 1.767 33.606 31.823 0.026 0.000 1.081 556 V HN 0.796 nan 8.190 nan 0.000 0.474 557 S N 2.553 118.338 115.700 0.141 0.000 2.578 557 S HA 0.319 4.789 4.470 0.001 0.000 0.301 557 S C 0.419 175.172 174.600 0.256 0.000 1.091 557 S CA -0.422 57.887 58.200 0.181 0.000 1.032 557 S CB 1.022 64.333 63.200 0.185 0.000 1.064 557 S HN 0.740 nan 8.310 nan 0.000 0.508 558 Y N 2.930 123.294 120.300 0.107 0.000 2.298 558 Y HA -0.174 4.378 4.550 0.002 0.000 0.287 558 Y C 1.851 177.738 175.900 -0.023 0.000 1.164 558 Y CA 2.299 60.430 58.100 0.053 0.000 1.229 558 Y CB -0.127 38.274 38.460 -0.099 0.000 0.977 558 Y HN 0.808 nan 8.280 nan 0.000 0.538 559 H N -1.293 117.812 119.070 0.059 0.000 2.592 559 H HA 0.114 4.670 4.556 0.000 0.000 0.265 559 H C 0.078 175.385 175.328 -0.035 0.000 0.955 559 H CA 0.495 56.493 56.048 -0.084 0.000 1.175 559 H CB 0.173 29.937 29.762 0.003 0.000 1.433 559 H HN 0.346 nan 8.280 nan 0.000 0.537 560 D N 1.923 122.439 120.400 0.193 0.000 2.688 560 D HA 0.016 4.657 4.640 0.001 0.000 0.228 560 D C 0.823 177.244 176.300 0.201 0.000 1.116 560 D CA -0.051 54.067 54.000 0.197 0.000 1.023 560 D CB 0.220 41.164 40.800 0.240 0.000 1.100 560 D HN 0.011 nan 8.370 nan 0.000 0.487 561 R N 0.392 120.844 120.500 -0.081 0.000 2.387 561 R HA -0.043 4.298 4.340 0.001 0.000 0.203 561 R C 1.804 177.947 176.300 -0.261 0.000 1.121 561 R CA 0.241 56.075 56.100 -0.444 0.000 1.129 561 R CB -0.358 29.640 30.300 -0.504 0.000 0.905 561 R HN 0.266 nan 8.270 nan 0.000 0.477 562 R N -1.119 119.409 120.500 0.047 0.000 2.096 562 R HA -0.169 4.172 4.340 0.001 0.000 0.235 562 R C 1.601 177.994 176.300 0.155 0.000 1.127 562 R CA 1.759 57.974 56.100 0.191 0.000 0.968 562 R CB -0.323 30.093 30.300 0.193 0.000 0.861 562 R HN 0.531 nan 8.270 nan 0.000 0.440 563 W N 0.210 121.558 121.300 0.080 0.000 2.421 563 W HA -0.125 4.532 4.660 -0.005 0.000 0.270 563 W C 1.004 177.486 176.519 -0.062 0.000 1.233 563 W CA 0.076 57.447 57.345 0.043 0.000 1.226 563 W CB -0.733 28.806 29.460 0.130 0.000 1.121 563 W HN -0.097 nan 8.180 nan 0.000 0.579 564 C N 0.636 119.446 119.300 -0.817 0.000 2.536 564 C HA 0.209 4.670 4.460 0.001 0.000 0.285 564 C C 1.447 175.825 174.990 -1.020 0.000 1.371 564 C CA 0.079 58.513 59.018 -0.973 0.000 1.675 564 C CB -2.692 24.175 27.740 -1.454 0.000 1.689 564 C HN 0.411 nan 8.230 nan 0.000 0.589 565 F N 0.402 120.295 119.950 -0.096 0.000 2.675 565 F HA 0.135 4.656 4.527 -0.010 0.000 0.315 565 F C 0.618 176.398 175.800 -0.033 0.000 0.888 565 F CA -0.367 57.590 58.000 -0.073 0.000 1.100 565 F CB -0.225 38.716 39.000 -0.099 0.000 0.908 565 F HN 0.093 nan 8.300 nan 0.000 0.657 566 D N 1.039 121.530 120.400 0.151 0.000 3.057 566 D HA 0.403 5.043 4.640 0.001 0.000 0.246 566 D C 0.359 176.674 176.300 0.024 0.000 1.238 566 D CA 0.036 54.087 54.000 0.085 0.000 0.949 566 D CB 0.126 40.977 40.800 0.085 0.000 1.086 566 D HN 0.229 nan 8.370 nan 0.000 0.487 567 G N 0.463 109.272 108.800 0.014 0.000 2.568 567 G HA2 0.621 4.582 3.960 0.001 0.000 0.313 567 G HA3 0.621 4.582 3.960 0.001 0.000 0.313 567 G C -2.697 172.195 174.900 -0.013 0.000 1.227 567 G CA -1.847 43.238 45.100 -0.024 0.000 0.979 567 G HN 0.073 nan 8.290 nan 0.000 0.486 568 P HA 0.142 nan 4.420 nan 0.000 0.272 568 P C 0.673 177.973 177.300 -0.000 0.000 1.223 568 P CA -0.345 62.749 63.100 -0.010 0.000 0.784 568 P CB 1.501 33.194 31.700 -0.012 0.000 0.923 569 R N 0.524 121.025 120.500 0.001 0.000 2.153 569 R HA -0.153 4.188 4.340 0.001 0.000 0.252 569 R C 1.964 178.265 176.300 0.002 0.000 1.158 569 R CA 2.462 58.563 56.100 0.002 0.000 0.975 569 R CB -1.203 29.099 30.300 0.002 0.000 0.871 569 R HN 0.671 nan 8.270 nan 0.000 0.450 570 T N -2.271 112.285 114.554 0.004 0.000 3.055 570 T HA 0.006 4.357 4.350 0.001 0.000 0.265 570 T C 1.120 175.824 174.700 0.007 0.000 1.111 570 T CA 0.789 62.894 62.100 0.007 0.000 1.118 570 T CB -0.070 68.806 68.868 0.013 0.000 0.909 570 T HN 0.064 nan 8.240 nan 0.000 0.501 571 N N 1.548 120.253 118.700 0.008 0.000 2.313 571 N HA 0.139 4.879 4.740 0.001 0.000 0.207 571 N C -0.567 174.937 175.510 -0.011 0.000 1.141 571 N CA 0.084 53.141 53.050 0.012 0.000 0.830 571 N CB 0.034 38.537 38.487 0.027 0.000 1.008 571 N HN 0.417 nan 8.380 nan 0.000 0.481 572 T N 0.993 115.533 114.554 -0.023 0.000 2.761 572 T HA 0.277 4.627 4.350 0.001 0.000 0.296 572 T C 0.805 175.453 174.700 -0.088 0.000 0.934 572 T CA -0.308 61.770 62.100 -0.037 0.000 1.091 572 T CB 0.791 69.646 68.868 -0.020 0.000 0.896 572 T HN 0.050 nan 8.240 nan 0.000 0.515 573 I N 4.646 125.138 120.570 -0.130 0.000 2.471 573 I HA 0.148 4.318 4.170 0.001 0.000 0.286 573 I C 0.367 176.391 176.117 -0.155 0.000 1.079 573 I CA -0.508 60.638 61.300 -0.256 0.000 1.398 573 I CB 0.418 38.223 38.000 -0.324 0.000 1.403 573 I HN 0.506 nan 8.210 nan 0.000 0.530 574 L N 3.983 125.118 121.223 -0.148 0.000 2.264 574 L HA 0.505 4.845 4.340 0.001 0.000 0.289 574 L C 0.737 177.580 176.870 -0.045 0.000 1.044 574 L CA -0.371 54.429 54.840 -0.068 0.000 0.807 574 L CB 1.113 43.148 42.059 -0.040 0.000 1.192 574 L HN 0.588 nan 8.230 nan 0.000 0.425 575 E N 1.896 122.081 120.200 -0.025 0.000 2.005 575 E HA -0.140 4.210 4.350 0.001 0.000 0.191 575 E C 0.647 177.238 176.600 -0.014 0.000 0.987 575 E CA 1.490 57.883 56.400 -0.012 0.000 0.814 575 E CB 0.322 30.022 29.700 -0.000 0.000 0.772 575 E HN 0.952 nan 8.360 nan 0.000 0.453 576 D N -0.751 119.646 120.400 -0.005 0.000 2.394 576 D HA 0.031 4.671 4.640 0.001 0.000 0.237 576 D C 0.555 176.856 176.300 0.001 0.000 1.028 576 D CA 0.805 54.806 54.000 0.001 0.000 0.937 576 D CB 0.156 40.961 40.800 0.009 0.000 1.072 576 D HN 0.018 nan 8.370 nan 0.000 0.457 577 N N 0.005 118.705 118.700 0.000 0.000 2.453 577 N HA 0.106 4.846 4.740 0.001 0.000 0.267 577 N C -1.457 174.050 175.510 -0.005 0.000 1.482 577 N CA -0.171 52.878 53.050 -0.002 0.000 0.841 577 N CB 0.842 39.330 38.487 0.002 0.000 1.408 577 N HN -0.024 nan 8.380 nan 0.000 0.490 578 N N 0.764 119.459 118.700 -0.007 0.000 2.258 578 N HA 0.195 4.936 4.740 0.001 0.000 0.299 578 N C -0.871 174.633 175.510 -0.011 0.000 1.047 578 N CA -0.471 52.575 53.050 -0.007 0.000 0.814 578 N CB 1.590 40.075 38.487 -0.002 0.000 1.413 578 N HN 0.151 nan 8.380 nan 0.000 0.478 579 E N 0.607 120.801 120.200 -0.011 0.000 2.465 579 E HA 0.070 4.421 4.350 0.001 0.000 0.260 579 E C -0.071 176.526 176.600 -0.005 0.000 0.980 579 E CA 0.012 56.405 56.400 -0.011 0.000 0.927 579 E CB 0.731 30.427 29.700 -0.006 0.000 0.934 579 E HN 0.219 nan 8.360 nan 0.000 0.459 580 V N 3.419 123.331 119.914 -0.004 0.000 2.614 580 V HA 0.003 4.123 4.120 0.001 0.000 0.291 580 V C 0.466 176.568 176.094 0.014 0.000 1.049 580 V CA -0.224 62.080 62.300 0.006 0.000 1.038 580 V CB 0.621 32.450 31.823 0.011 0.000 0.980 580 V HN 0.677 nan 8.190 nan 0.000 0.481 581 E N 3.580 123.787 120.200 0.011 0.000 2.174 581 E HA 0.609 4.960 4.350 0.001 0.000 0.282 581 E C -0.960 175.647 176.600 0.011 0.000 0.992 581 E CA -0.674 55.731 56.400 0.008 0.000 0.803 581 E CB 2.109 31.808 29.700 -0.002 0.000 1.090 581 E HN 0.398 nan 8.360 nan 0.000 0.396 582 V N 5.515 125.437 119.914 0.014 0.000 2.447 582 V HA 0.358 4.478 4.120 0.001 0.000 0.292 582 V C -0.991 175.091 176.094 -0.020 0.000 1.021 582 V CA -0.691 61.617 62.300 0.014 0.000 0.850 582 V CB 0.997 32.849 31.823 0.048 0.000 1.005 582 V HN 0.753 nan 8.190 nan 0.000 0.426 583 I N 7.226 127.778 120.570 -0.030 0.000 2.352 583 I HA 0.336 4.506 4.170 0.001 0.000 0.290 583 I C 1.223 177.303 176.117 -0.061 0.000 1.036 583 I CA 0.177 61.445 61.300 -0.053 0.000 1.336 583 I CB 1.576 39.552 38.000 -0.040 0.000 1.407 583 I HN 0.809 nan 8.210 nan 0.000 0.497 584 T N 3.377 117.874 114.554 -0.096 0.000 2.793 584 T HA 0.238 4.589 4.350 0.001 0.000 0.299 584 T C 0.521 175.173 174.700 -0.080 0.000 1.038 584 T CA -0.927 61.112 62.100 -0.101 0.000 0.948 584 T CB 0.574 69.345 68.868 -0.161 0.000 1.231 584 T HN 0.303 nan 8.240 nan 0.000 0.538 585 K N 1.795 122.148 120.400 -0.079 0.000 2.163 585 K HA 0.102 4.423 4.320 0.001 0.000 0.267 585 K C 0.601 177.164 176.600 -0.060 0.000 1.098 585 K CA 0.203 56.453 56.287 -0.062 0.000 1.062 585 K CB -1.310 31.155 32.500 -0.059 0.000 1.033 585 K HN 0.674 nan 8.250 nan 0.000 0.396 586 L N 0.518 121.709 121.223 -0.053 0.000 4.111 586 L HA -0.350 3.990 4.340 0.001 0.000 0.428 586 L C 1.099 177.932 176.870 -0.061 0.000 1.149 586 L CA 0.858 55.668 54.840 -0.050 0.000 0.981 586 L CB -1.382 40.653 42.059 -0.040 0.000 1.914 586 L HN 0.750 nan 8.230 nan 0.000 1.016 587 G N -0.754 107.999 108.800 -0.080 0.000 3.137 587 G HA2 0.377 4.337 3.960 0.001 0.000 0.163 587 G HA3 0.377 4.337 3.960 0.001 0.000 0.163 587 G C 0.169 175.007 174.900 -0.103 0.000 1.602 587 G CA -0.151 44.889 45.100 -0.099 0.000 1.067 587 G HN 0.299 nan 8.290 nan 0.000 0.568 588 E N -0.901 119.216 120.200 -0.139 0.000 2.601 588 E HA 0.389 4.739 4.350 0.001 0.000 0.250 588 E C -0.380 176.141 176.600 -0.132 0.000 1.099 588 E CA -0.881 55.440 56.400 -0.132 0.000 0.968 588 E CB 1.195 30.806 29.700 -0.150 0.000 1.290 588 E HN 0.151 nan 8.360 nan 0.000 0.505 589 R N 1.855 122.287 120.500 -0.112 0.000 2.346 589 R HA 0.153 4.493 4.340 0.001 0.000 0.309 589 R C -1.236 174.997 176.300 -0.111 0.000 1.119 589 R CA -0.197 55.847 56.100 -0.093 0.000 1.112 589 R CB -0.053 30.210 30.300 -0.061 0.000 1.132 589 R HN 0.260 nan 8.270 nan 0.000 0.538 590 K N 5.605 125.912 120.400 -0.156 0.000 2.323 590 K HA 0.301 4.621 4.320 0.001 0.000 0.259 590 K C 0.508 177.099 176.600 -0.015 0.000 0.947 590 K CA -0.840 55.353 56.287 -0.158 0.000 0.819 590 K CB 1.934 34.184 32.500 -0.416 0.000 1.109 590 K HN 0.525 nan 8.250 nan 0.000 0.429 591 I N 0.918 121.511 120.570 0.039 0.000 2.692 591 I HA 0.132 4.303 4.170 0.001 0.000 0.284 591 I C 0.234 176.458 176.117 0.179 0.000 1.159 591 I CA -0.603 60.745 61.300 0.080 0.000 1.423 591 I CB -0.124 37.898 38.000 0.037 0.000 1.380 591 I HN 0.408 nan 8.210 nan 0.000 0.580 592 L N 6.737 128.028 121.223 0.113 0.000 2.433 592 L HA 0.260 4.601 4.340 0.001 0.000 0.275 592 L C 0.299 177.164 176.870 -0.008 0.000 1.128 592 L CA 0.700 55.551 54.840 0.019 0.000 0.875 592 L CB -0.366 41.664 42.059 -0.048 0.000 1.171 592 L HN 0.768 nan 8.230 nan 0.000 0.463 593 R N 5.765 126.243 120.500 -0.036 0.000 2.855 593 R HA 0.386 4.727 4.340 0.001 0.000 0.261 593 R C -2.692 173.598 176.300 -0.016 0.000 1.826 593 R CA -1.492 54.606 56.100 -0.004 0.000 1.435 593 R CB 1.040 31.360 30.300 0.034 0.000 1.383 593 R HN 0.392 nan 8.270 nan 0.000 0.583 594 P HA 0.098 nan 4.420 nan 0.000 0.274 594 P C -0.124 177.250 177.300 0.123 0.000 1.231 594 P CA -0.357 62.825 63.100 0.137 0.000 0.790 594 P CB 0.840 32.763 31.700 0.372 0.000 0.951 595 R N 0.846 121.411 120.500 0.108 0.000 2.237 595 R HA -0.033 4.307 4.340 0.001 0.000 0.219 595 R C -0.509 175.457 176.300 -0.557 0.000 1.080 595 R CA 0.965 56.875 56.100 -0.317 0.000 0.995 595 R CB 0.086 30.075 30.300 -0.518 0.000 0.875 595 R HN 0.516 nan 8.270 nan 0.000 0.462 596 W N -0.035 121.439 121.300 0.290 0.000 2.957 596 W HA 0.462 5.135 4.660 0.022 0.000 0.336 596 W C -0.876 175.856 176.519 0.355 0.000 1.087 596 W CA -0.744 56.786 57.345 0.308 0.000 1.235 596 W CB 1.025 30.635 29.460 0.251 0.000 1.399 596 W HN -0.249 nan 8.180 nan 0.000 0.480 597 I N 3.315 124.205 120.570 0.533 0.000 2.321 597 I HA 0.160 4.330 4.170 0.001 0.000 0.291 597 I C -0.711 175.567 176.117 0.267 0.000 0.998 597 I CA -0.238 61.275 61.300 0.355 0.000 1.227 597 I CB 1.354 39.491 38.000 0.229 0.000 1.368 597 I HN 0.368 nan 8.210 nan 0.000 0.466 598 D N 5.724 126.255 120.400 0.219 0.000 2.473 598 D HA 0.341 4.982 4.640 0.001 0.000 0.253 598 D C 0.559 176.803 176.300 -0.094 0.000 1.233 598 D CA -0.445 53.556 54.000 0.001 0.000 0.908 598 D CB 2.061 42.929 40.800 0.114 0.000 1.170 598 D HN 0.590 nan 8.370 nan 0.000 0.558 599 A N 3.946 126.647 122.820 -0.198 0.000 2.225 599 A HA -0.135 4.185 4.320 0.001 0.000 0.215 599 A C 1.929 179.110 177.584 -0.671 0.000 1.164 599 A CA 0.961 52.736 52.037 -0.436 0.000 0.710 599 A CB -0.107 18.725 19.000 -0.280 0.000 0.780 599 A HN 0.481 nan 8.150 nan 0.000 0.473 600 R N -0.709 119.549 120.500 -0.402 0.000 2.115 600 R HA -0.048 4.292 4.340 0.001 0.000 0.226 600 R C 1.684 177.783 176.300 -0.334 0.000 1.100 600 R CA 1.505 57.416 56.100 -0.314 0.000 0.980 600 R CB -0.282 29.906 30.300 -0.188 0.000 0.875 600 R HN 0.490 nan 8.270 nan 0.000 0.445 601 V N -1.159 118.527 119.914 -0.379 0.000 3.649 601 V HA 0.082 4.203 4.120 0.001 0.000 0.275 601 V C 0.860 176.884 176.094 -0.116 0.000 1.281 601 V CA 0.713 62.825 62.300 -0.313 0.000 1.143 601 V CB -0.746 30.664 31.823 -0.689 0.000 0.892 601 V HN 0.411 nan 8.190 nan 0.000 0.441 602 Y N -3.295 116.941 120.300 -0.107 0.000 2.438 602 Y HA 0.469 5.023 4.550 0.007 0.000 0.274 602 Y C 2.013 177.886 175.900 -0.045 0.000 1.085 602 Y CA 0.450 58.535 58.100 -0.024 0.000 1.199 602 Y CB -0.127 38.344 38.460 0.018 0.000 1.317 602 Y HN -0.098 nan 8.280 nan 0.000 0.545 603 S N 0.497 115.892 115.700 -0.508 0.000 2.419 603 S HA -0.117 4.353 4.470 0.001 0.000 0.233 603 S C 0.270 174.799 174.600 -0.119 0.000 1.016 603 S CA 1.626 59.633 58.200 -0.321 0.000 0.974 603 S CB -0.480 62.474 63.200 -0.411 0.000 0.786 603 S HN 0.651 nan 8.310 nan 0.000 0.492 604 D N -1.124 119.232 120.400 -0.073 0.000 2.256 604 D HA 0.198 4.838 4.640 0.001 0.000 0.246 604 D C 0.826 177.184 176.300 0.095 0.000 1.042 604 D CA -0.496 53.533 54.000 0.049 0.000 0.841 604 D CB 0.687 41.504 40.800 0.029 0.000 1.223 604 D HN 0.130 nan 8.370 nan 0.000 0.470 605 H N 1.735 120.815 119.070 0.018 0.000 2.387 605 H HA -0.095 4.463 4.556 0.003 0.000 0.299 605 H C 1.111 176.465 175.328 0.043 0.000 1.090 605 H CA 1.116 57.186 56.048 0.037 0.000 1.332 605 H CB 0.491 30.268 29.762 0.024 0.000 1.386 605 H HN 0.564 nan 8.280 nan 0.000 0.516 606 Q N 0.361 120.266 119.800 0.174 0.000 2.123 606 Q HA -0.032 4.309 4.340 0.001 0.000 0.199 606 Q C 2.616 178.675 176.000 0.097 0.000 0.966 606 Q CA 0.806 56.674 55.803 0.108 0.000 0.845 606 Q CB 0.047 28.827 28.738 0.071 0.000 0.907 606 Q HN 0.389 nan 8.270 nan 0.000 0.439 607 A N 0.955 123.825 122.820 0.084 0.000 1.933 607 A HA -0.182 4.139 4.320 0.001 0.000 0.218 607 A C 2.022 179.684 177.584 0.129 0.000 1.175 607 A CA 1.073 53.154 52.037 0.073 0.000 0.628 607 A CB -0.531 18.477 19.000 0.014 0.000 0.814 607 A HN 0.345 nan 8.150 nan 0.000 0.444 608 L N -0.019 121.290 121.223 0.144 0.000 2.017 608 L HA -0.139 4.202 4.340 0.001 0.000 0.208 608 L C 2.175 179.169 176.870 0.206 0.000 1.073 608 L CA 2.255 57.222 54.840 0.211 0.000 0.745 608 L CB -0.672 41.487 42.059 0.168 0.000 0.894 608 L HN 0.354 nan 8.230 nan 0.000 0.432 609 K N -0.390 120.098 120.400 0.147 0.000 2.044 609 K HA -0.197 4.123 4.320 0.001 0.000 0.210 609 K C 2.108 178.794 176.600 0.143 0.000 1.049 609 K CA 1.994 58.355 56.287 0.123 0.000 0.927 609 K CB -0.424 32.135 32.500 0.097 0.000 0.713 609 K HN 0.634 nan 8.250 nan 0.000 0.443 610 S N 0.379 116.178 115.700 0.165 0.000 2.406 610 S HA -0.115 4.355 4.470 0.001 0.000 0.228 610 S C 1.862 176.631 174.600 0.282 0.000 1.020 610 S CA 0.546 58.857 58.200 0.185 0.000 0.965 610 S CB -0.400 62.891 63.200 0.152 0.000 0.798 610 S HN 0.247 nan 8.310 nan 0.000 0.488 611 F N 2.669 122.690 119.950 0.118 0.000 2.206 611 F HA 0.233 4.758 4.527 -0.003 0.000 0.298 611 F C 2.118 178.016 175.800 0.164 0.000 1.090 611 F CA 0.705 58.794 58.000 0.148 0.000 1.323 611 F CB -0.393 38.681 39.000 0.124 0.000 1.028 611 F HN 0.092 nan 8.300 nan 0.000 0.492 612 K N -0.087 120.377 120.400 0.107 0.000 2.002 612 K HA -0.186 4.135 4.320 0.001 0.000 0.209 612 K C 1.846 178.447 176.600 0.002 0.000 1.048 612 K CA 1.670 57.955 56.287 -0.003 0.000 0.930 612 K CB -0.399 32.131 32.500 0.050 0.000 0.714 612 K HN 0.188 nan 8.250 nan 0.000 0.438 613 D N -0.076 120.367 120.400 0.072 0.000 2.263 613 D HA -0.150 4.490 4.640 0.001 0.000 0.208 613 D C 1.594 177.943 176.300 0.082 0.000 0.971 613 D CA 0.857 54.899 54.000 0.071 0.000 0.867 613 D CB 0.042 40.902 40.800 0.100 0.000 0.929 613 D HN 0.102 nan 8.370 nan 0.000 0.492 614 F N 1.404 121.323 119.950 -0.051 0.000 2.187 614 F HA 0.066 4.592 4.527 -0.002 0.000 0.295 614 F C 2.184 177.858 175.800 -0.211 0.000 1.091 614 F CA 1.081 59.033 58.000 -0.080 0.000 1.308 614 F CB -0.116 38.892 39.000 0.012 0.000 1.030 614 F HN -0.122 nan 8.300 nan 0.000 0.487 615 A N -1.061 121.550 122.820 -0.348 0.000 2.066 615 A HA -0.063 4.257 4.320 0.001 0.000 0.218 615 A C 2.238 179.696 177.584 -0.211 0.000 1.157 615 A CA 1.431 53.191 52.037 -0.462 0.000 0.670 615 A CB -1.069 17.620 19.000 -0.517 0.000 0.804 615 A HN 0.463 nan 8.150 nan 0.000 0.453 616 S N -1.394 114.213 115.700 -0.155 0.000 2.325 616 S HA 0.403 4.873 4.470 0.001 0.000 0.213 616 S C 1.073 175.592 174.600 -0.134 0.000 1.031 616 S CA 1.790 59.932 58.200 -0.096 0.000 0.984 616 S CB -0.298 62.870 63.200 -0.053 0.000 0.939 616 S HN 1.821 nan 8.310 nan 0.000 0.438 617 G N 0.000 108.715 108.800 -0.142 0.000 5.446 617 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 617 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 617 G CA 0.000 45.019 45.100 -0.134 0.000 0.502 617 G HN 0.000 nan 8.290 nan 0.000 0.925