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 1a31_1_A DATA FIRST_RESID 215 DATA SEQUENCE IKWKFLEHKG PVFAPPYEPL PENVKFYYDG KVMKLSPKAE EVATFFAKML DATA SEQUENCE DHEYTTKEIF RKNFFKDWRK EMTNEEKNII TNLSKCDFTQ MSQYFKAQTE DATA SEQUENCE ARKQMSKEEK LKIKEENEKL LKEYGFCIMD NHKERIANFK IEPPGLFRGR DATA SEQUENCE GNHPKMGMLK RRIMPEDIII NCSKDAKVPS PPPGHKWKEV RHDNKVTWLV DATA SEQUENCE SWTENIQGSI KYIMLNPSSR IKGEKDWQKY ETARRLKKCV DKIRNQYRED DATA SEQUENCE WKSKEMKVRQ RAVALYFIDK LALRAGNEKE EGETADTVGC CSLRVEHINL DATA SEQUENCE HPELDGQEYV VEFDFLGKDS IRYYNKVPVE KRVFKNLQLF MENKQPEDDL DATA SEQUENCE FDRLNTGILN KHLQDLMEGL TAKVFRTYNA SITLQQQLKE LTAPDENIPA DATA SEQUENCE KILSYNRANR AVXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXKLNXL DPRITVAWCK KWGVPIEKIY NKTQREKFAW AIDMADEDYE DATA SEQUENCE F 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 215 I HA 0.000 nan 4.170 nan 0.000 0.288 215 I C 0.000 175.982 176.117 -0.225 0.000 1.063 215 I CA 0.000 61.157 61.300 -0.239 0.000 1.566 215 I CB 0.000 37.868 38.000 -0.220 0.000 1.214 216 K N 3.052 123.239 120.400 -0.354 0.000 2.399 216 K HA 0.250 3.174 4.320 -2.325 0.000 0.196 216 K C -0.455 176.139 176.600 -0.010 0.000 1.103 216 K CA 0.696 56.869 56.287 -0.191 0.000 0.986 216 K CB 1.321 33.737 32.500 -0.140 0.000 0.952 216 K HN 0.681 nan 8.250 nan 0.000 0.541 217 W N -0.824 120.456 121.300 -0.033 0.000 2.881 217 W HA 0.421 3.685 4.660 -2.326 0.000 0.380 217 W C -0.111 176.408 176.519 -0.000 0.000 1.170 217 W CA -0.591 56.749 57.345 -0.009 0.000 1.171 217 W CB 0.185 29.637 29.460 -0.015 0.000 1.464 217 W HN -0.433 nan 8.180 nan 0.000 0.574 218 K N 0.015 120.722 120.400 0.513 0.000 2.362 218 K HA 0.177 3.102 4.320 -2.325 0.000 0.203 218 K C -0.223 176.728 176.600 0.585 0.000 1.198 218 K CA 0.394 56.921 56.287 0.399 0.000 0.908 218 K CB 0.778 33.417 32.500 0.231 0.000 1.236 218 K HN 0.253 nan 8.250 nan 0.000 0.487 219 F N 1.381 121.506 119.950 0.292 0.000 2.495 219 F HA 0.514 3.646 4.527 -2.326 0.000 0.327 219 F C -1.355 174.349 175.800 -0.159 0.000 1.103 219 F CA -1.531 56.522 58.000 0.088 0.000 0.949 219 F CB 1.302 40.314 39.000 0.019 0.000 1.142 219 F HN -0.182 nan 8.300 nan 0.000 0.457 220 L N 5.721 126.234 121.223 -1.184 0.000 2.611 220 L HA 0.444 3.388 4.340 -2.325 0.000 0.263 220 L C -1.703 174.588 176.870 -0.964 0.000 0.969 220 L CA -0.107 54.073 54.840 -1.100 0.000 0.894 220 L CB 1.503 42.589 42.059 -1.621 0.000 1.229 220 L HN 0.722 nan 8.230 nan 0.000 0.416 221 E N 3.256 123.023 120.200 -0.722 0.000 2.224 221 E HA 0.604 3.559 4.350 -2.325 0.000 0.265 221 E C -1.497 175.018 176.600 -0.142 0.000 0.878 221 E CA -0.532 55.600 56.400 -0.447 0.000 0.759 221 E CB 1.142 30.668 29.700 -0.291 0.000 1.164 221 E HN 0.840 nan 8.360 nan 0.000 0.414 222 H N 1.255 120.235 119.070 -0.150 0.000 2.960 222 H HA 0.460 3.621 4.556 -2.325 0.000 0.338 222 H C -0.264 175.056 175.328 -0.013 0.000 1.261 222 H CA -0.957 55.050 56.048 -0.068 0.000 1.136 222 H CB 0.852 30.570 29.762 -0.074 0.000 1.875 222 H HN 0.118 nan 8.280 nan 0.000 0.550 223 K N 0.667 121.164 120.400 0.161 0.000 2.404 223 K HA 0.278 3.203 4.320 -2.325 0.000 0.194 223 K C 0.523 177.321 176.600 0.330 0.000 1.023 223 K CA 0.644 57.022 56.287 0.152 0.000 1.094 223 K CB 0.279 32.797 32.500 0.031 0.000 0.841 223 K HN 0.987 nan 8.250 nan 0.000 0.523 224 G N 3.121 112.187 108.800 0.443 0.000 2.781 224 G HA2 -0.185 2.380 3.960 -2.325 0.000 0.683 224 G HA3 -0.185 2.380 3.960 -2.325 0.000 0.683 224 G C -2.835 172.242 174.900 0.295 0.000 1.390 224 G CA -0.859 44.430 45.100 0.314 0.000 0.850 224 G HN -0.003 nan 8.290 nan 0.000 0.557 225 P HA 0.505 nan 4.420 nan 0.000 0.274 225 P C -0.301 176.918 177.300 -0.136 0.000 1.256 225 P CA -0.360 62.699 63.100 -0.067 0.000 0.795 225 P CB 1.244 32.707 31.700 -0.395 0.000 1.038 226 V N 1.802 121.606 119.914 -0.183 0.000 2.328 226 V HA 0.225 2.949 4.120 -2.325 0.000 0.278 226 V C 0.259 176.210 176.094 -0.238 0.000 1.021 226 V CA -0.339 61.843 62.300 -0.197 0.000 0.838 226 V CB -0.223 31.559 31.823 -0.070 0.000 0.999 226 V HN 0.336 nan 8.190 nan 0.000 0.447 227 F N 2.827 122.713 119.950 -0.107 0.000 2.410 227 F HA 0.539 3.672 4.527 -2.325 0.000 0.334 227 F C 1.131 176.869 175.800 -0.104 0.000 1.134 227 F CA -0.019 57.907 58.000 -0.122 0.000 1.227 227 F CB 0.662 39.589 39.000 -0.122 0.000 1.194 227 F HN 0.561 nan 8.300 nan 0.000 0.571 228 A N 3.280 126.144 122.820 0.074 0.000 2.531 228 A HA 0.297 3.221 4.320 -2.325 0.000 0.236 228 A C -2.233 175.393 177.584 0.070 0.000 1.062 228 A CA -1.088 50.971 52.037 0.036 0.000 0.760 228 A CB -0.887 18.124 19.000 0.019 0.000 0.995 228 A HN 0.491 nan 8.150 nan 0.000 0.501 229 P HA 0.307 nan 4.420 nan 0.000 0.269 229 P C -2.438 174.912 177.300 0.083 0.000 1.209 229 P CA -0.686 62.452 63.100 0.063 0.000 0.776 229 P CB -0.243 31.492 31.700 0.057 0.000 0.876 230 P HA 0.063 nan 4.420 nan 0.000 0.271 230 P C -0.800 176.572 177.300 0.120 0.000 1.218 230 P CA -0.247 62.909 63.100 0.092 0.000 0.780 230 P CB 0.150 31.884 31.700 0.057 0.000 0.901 231 Y N 2.373 122.703 120.300 0.049 0.000 2.717 231 Y HA 0.006 3.161 4.550 -2.326 0.000 0.330 231 Y C 0.371 176.303 175.900 0.053 0.000 1.217 231 Y CA 0.391 58.522 58.100 0.051 0.000 1.506 231 Y CB 0.198 38.677 38.460 0.030 0.000 1.268 231 Y HN 0.304 nan 8.280 nan 0.000 0.561 232 E N 8.548 128.351 120.200 -0.662 0.000 2.081 232 E HA 0.272 3.227 4.350 -2.325 0.000 0.276 232 E C -2.440 173.611 176.600 -0.916 0.000 0.950 232 E CA -2.162 53.916 56.400 -0.537 0.000 0.776 232 E CB 0.893 30.485 29.700 -0.180 0.000 1.094 232 E HN 0.539 nan 8.360 nan 0.000 0.402 233 P HA 0.006 nan 4.420 nan 0.000 0.266 233 P C 0.206 177.393 177.300 -0.189 0.000 1.195 233 P CA -0.016 62.852 63.100 -0.387 0.000 0.768 233 P CB 0.571 32.187 31.700 -0.139 0.000 0.838 234 L N 4.640 125.825 121.223 -0.062 0.000 2.499 234 L HA 0.088 3.033 4.340 -2.325 0.000 0.281 234 L C -1.734 175.027 176.870 -0.182 0.000 1.234 234 L CA -1.300 53.457 54.840 -0.138 0.000 0.839 234 L CB -0.465 41.538 42.059 -0.092 0.000 1.104 234 L HN 0.291 nan 8.230 nan 0.000 0.500 235 P HA 0.069 nan 4.420 nan 0.000 0.274 235 P C 0.152 177.360 177.300 -0.154 0.000 1.237 235 P CA -0.442 62.536 63.100 -0.204 0.000 0.793 235 P CB 0.614 32.157 31.700 -0.263 0.000 0.977 236 E N 1.784 121.931 120.200 -0.089 0.000 2.058 236 E HA -0.206 2.749 4.350 -2.325 0.000 0.194 236 E C 1.550 178.116 176.600 -0.057 0.000 0.997 236 E CA 1.476 57.841 56.400 -0.058 0.000 0.801 236 E CB -0.847 28.833 29.700 -0.034 0.000 0.746 236 E HN 0.551 nan 8.360 nan 0.000 0.450 237 N N 1.158 119.823 118.700 -0.058 0.000 2.205 237 N HA -0.120 3.225 4.740 -2.325 0.000 0.186 237 N C 0.667 176.149 175.510 -0.046 0.000 1.015 237 N CA 0.534 53.562 53.050 -0.037 0.000 0.862 237 N CB -0.557 37.916 38.487 -0.023 0.000 0.986 237 N HN -0.037 nan 8.380 nan 0.000 0.429 238 V N 1.559 121.398 119.914 -0.124 0.000 2.439 238 V HA 0.146 2.871 4.120 -2.325 0.000 0.271 238 V C 0.416 176.479 176.094 -0.051 0.000 1.040 238 V CA -0.075 62.143 62.300 -0.138 0.000 1.002 238 V CB 0.009 31.600 31.823 -0.385 0.000 1.000 238 V HN 0.205 nan 8.190 nan 0.000 0.477 239 K N 4.195 124.616 120.400 0.035 0.000 2.340 239 K HA 0.657 3.582 4.320 -2.325 0.000 0.244 239 K C -1.128 175.518 176.600 0.077 0.000 0.973 239 K CA -0.717 55.575 56.287 0.007 0.000 0.828 239 K CB 2.683 35.116 32.500 -0.112 0.000 1.226 239 K HN 0.486 nan 8.250 nan 0.000 0.437 240 F N 1.725 121.542 119.950 -0.221 0.000 2.482 240 F HA 0.453 3.585 4.527 -2.326 0.000 0.331 240 F C -1.500 174.068 175.800 -0.387 0.000 1.115 240 F CA -0.627 57.298 58.000 -0.125 0.000 0.955 240 F CB 0.841 39.857 39.000 0.027 0.000 1.136 240 F HN 0.363 nan 8.300 nan 0.000 0.452 241 Y N 5.577 125.404 120.300 -0.789 0.000 2.393 241 Y HA 0.450 3.605 4.550 -2.326 0.000 0.341 241 Y C -1.282 174.129 175.900 -0.815 0.000 0.988 241 Y CA -1.021 56.712 58.100 -0.612 0.000 1.078 241 Y CB 1.350 39.626 38.460 -0.306 0.000 1.203 241 Y HN 0.567 nan 8.280 nan 0.000 0.453 242 Y N 2.630 122.673 120.300 -0.428 0.000 2.361 242 Y HA 0.353 3.508 4.550 -2.326 0.000 0.337 242 Y C -0.001 175.853 175.900 -0.076 0.000 0.965 242 Y CA -1.724 56.230 58.100 -0.243 0.000 1.091 242 Y CB 1.158 39.583 38.460 -0.059 0.000 1.182 242 Y HN 0.767 nan 8.280 nan 0.000 0.450 243 D N 4.459 124.494 120.400 -0.607 0.000 2.686 243 D HA -0.195 3.049 4.640 -2.325 0.000 0.235 243 D C 1.206 177.397 176.300 -0.182 0.000 1.160 243 D CA 2.223 55.958 54.000 -0.441 0.000 0.645 243 D CB -1.022 39.469 40.800 -0.515 0.000 1.039 243 D HN 1.261 nan 8.370 nan 0.000 0.423 244 G N -0.753 107.979 108.800 -0.114 0.000 2.435 244 G HA2 -0.402 2.163 3.960 -2.325 0.000 0.245 244 G HA3 -0.402 2.163 3.960 -2.325 0.000 0.245 244 G C 0.640 175.593 174.900 0.088 0.000 1.073 244 G CA 0.754 45.835 45.100 -0.031 0.000 0.638 244 G HN 0.590 nan 8.290 nan 0.000 0.521 245 K N 0.634 121.068 120.400 0.056 0.000 2.219 245 K HA 0.486 3.411 4.320 -2.325 0.000 0.258 245 K C 0.807 177.446 176.600 0.066 0.000 1.008 245 K CA -0.218 56.120 56.287 0.086 0.000 0.928 245 K CB 1.333 33.867 32.500 0.056 0.000 0.983 245 K HN 0.112 nan 8.250 nan 0.000 0.484 246 V N 2.559 122.462 119.914 -0.019 0.000 3.083 246 V HA 0.331 3.055 4.120 -2.325 0.000 0.306 246 V C 0.081 176.099 176.094 -0.126 0.000 1.077 246 V CA -0.346 61.769 62.300 -0.308 0.000 1.073 246 V CB 1.109 32.809 31.823 -0.206 0.000 1.081 246 V HN 0.814 nan 8.190 nan 0.000 0.474 247 M N 3.135 122.679 119.600 -0.093 0.000 2.331 247 M HA 0.327 3.411 4.480 -2.325 0.000 0.249 247 M C -1.089 175.295 176.300 0.140 0.000 1.010 247 M CA -0.434 54.922 55.300 0.092 0.000 0.939 247 M CB 1.067 33.812 32.600 0.240 0.000 2.126 247 M HN 0.620 nan 8.290 nan 0.000 0.472 248 K N 5.354 125.793 120.400 0.065 0.000 2.316 248 K HA 0.465 3.390 4.320 -2.325 0.000 0.289 248 K C -1.213 175.417 176.600 0.049 0.000 1.070 248 K CA -0.350 55.969 56.287 0.053 0.000 0.928 248 K CB 0.566 33.080 32.500 0.022 0.000 1.039 248 K HN 0.762 nan 8.250 nan 0.000 0.480 249 L N 3.770 125.020 121.223 0.045 0.000 2.397 249 L HA 0.102 3.047 4.340 -2.325 0.000 0.271 249 L C 0.600 177.477 176.870 0.012 0.000 1.148 249 L CA -0.489 54.355 54.840 0.008 0.000 0.825 249 L CB 1.204 43.251 42.059 -0.019 0.000 1.117 249 L HN 0.774 nan 8.230 nan 0.000 0.456 250 S N 2.763 118.455 115.700 -0.013 0.000 2.558 250 S HA 0.039 3.114 4.470 -2.325 0.000 0.287 250 S C -1.443 173.167 174.600 0.017 0.000 1.321 250 S CA -1.043 57.151 58.200 -0.009 0.000 1.048 250 S CB 0.295 63.470 63.200 -0.041 0.000 0.844 250 S HN 0.549 nan 8.310 nan 0.000 0.512 251 P HA -0.226 nan 4.420 nan 0.000 0.216 251 P C 1.245 178.545 177.300 0.001 0.000 1.157 251 P CA 1.535 64.686 63.100 0.085 0.000 0.880 251 P CB 0.108 31.869 31.700 0.101 0.000 0.791 252 K N 0.347 120.732 120.400 -0.025 0.000 2.025 252 K HA -0.004 2.921 4.320 -2.325 0.000 0.207 252 K C 2.268 178.837 176.600 -0.052 0.000 1.049 252 K CA 1.548 57.794 56.287 -0.068 0.000 0.933 252 K CB -1.167 31.311 32.500 -0.037 0.000 0.714 252 K HN -0.025 nan 8.250 nan 0.000 0.438 253 A N 0.688 123.515 122.820 0.012 0.000 1.972 253 A HA -0.190 2.734 4.320 -2.325 0.000 0.219 253 A C 2.113 179.848 177.584 0.252 0.000 1.169 253 A CA 1.831 53.978 52.037 0.182 0.000 0.635 253 A CB -0.568 18.440 19.000 0.013 0.000 0.810 253 A HN 0.595 nan 8.150 nan 0.000 0.446 254 E N -0.204 120.020 120.200 0.040 0.000 2.047 254 E HA -0.234 2.721 4.350 -2.325 0.000 0.191 254 E C 2.026 178.497 176.600 -0.215 0.000 0.987 254 E CA 1.217 57.615 56.400 -0.004 0.000 0.799 254 E CB -0.216 29.530 29.700 0.077 0.000 0.752 254 E HN 0.739 nan 8.360 nan 0.000 0.449 255 E N 0.015 119.884 120.200 -0.552 0.000 2.058 255 E HA -0.197 2.758 4.350 -2.325 0.000 0.194 255 E C 2.113 178.036 176.600 -1.130 0.000 0.997 255 E CA 1.674 57.362 56.400 -1.187 0.000 0.801 255 E CB 0.089 28.947 29.700 -1.403 0.000 0.746 255 E HN 0.185 nan 8.360 nan 0.000 0.450 256 V N 1.208 120.750 119.914 -0.621 0.000 2.343 256 V HA -0.267 2.458 4.120 -2.325 0.000 0.247 256 V C 2.475 178.359 176.094 -0.351 0.000 1.051 256 V CA 1.809 63.896 62.300 -0.354 0.000 1.036 256 V CB -0.850 31.005 31.823 0.053 0.000 0.654 256 V HN 0.448 nan 8.190 nan 0.000 0.451 257 A N 0.907 123.456 122.820 -0.451 0.000 1.972 257 A HA -0.216 2.708 4.320 -2.325 0.000 0.219 257 A C 2.511 179.981 177.584 -0.190 0.000 1.169 257 A CA 2.370 54.136 52.037 -0.451 0.000 0.635 257 A CB -0.972 17.857 19.000 -0.286 0.000 0.810 257 A HN 0.656 nan 8.150 nan 0.000 0.446 258 T N -2.850 111.606 114.554 -0.164 0.000 2.788 258 T HA -0.157 2.798 4.350 -2.325 0.000 0.268 258 T C 1.581 176.246 174.700 -0.058 0.000 1.044 258 T CA 1.452 63.567 62.100 0.024 0.000 1.139 258 T CB -0.620 68.296 68.868 0.079 0.000 0.867 258 T HN 0.202 nan 8.240 nan 0.000 0.454 259 F N 1.092 120.969 119.950 -0.121 0.000 2.069 259 F HA 0.102 3.234 4.527 -2.325 0.000 0.298 259 F C 2.148 177.832 175.800 -0.194 0.000 1.113 259 F CA 0.054 57.968 58.000 -0.144 0.000 1.214 259 F CB -1.529 37.430 39.000 -0.068 0.000 0.978 259 F HN 0.167 nan 8.300 nan 0.000 0.474 260 F N 0.534 120.316 119.950 -0.279 0.000 2.134 260 F HA -0.081 3.051 4.527 -2.325 0.000 0.299 260 F C 2.359 177.880 175.800 -0.466 0.000 1.097 260 F CA 1.217 58.822 58.000 -0.658 0.000 1.264 260 F CB -0.704 37.330 39.000 -1.611 0.000 1.001 260 F HN -0.067 nan 8.300 nan 0.000 0.479 261 A N 0.295 122.982 122.820 -0.221 0.000 1.883 261 A HA -0.252 2.673 4.320 -2.325 0.000 0.217 261 A C 2.172 179.764 177.584 0.014 0.000 1.186 261 A CA 1.982 54.030 52.037 0.018 0.000 0.624 261 A CB -0.756 18.454 19.000 0.349 0.000 0.822 261 A HN 0.452 nan 8.150 nan 0.000 0.444 262 K N -1.137 119.242 120.400 -0.034 0.000 2.515 262 K HA 0.063 2.988 4.320 -2.325 0.000 0.196 262 K C 1.071 177.598 176.600 -0.121 0.000 1.038 262 K CA 1.008 57.252 56.287 -0.071 0.000 0.967 262 K CB -0.143 32.227 32.500 -0.216 0.000 0.780 262 K HN 0.529 nan 8.250 nan 0.000 0.483 263 M N 0.245 119.703 119.600 -0.236 0.000 2.346 263 M HA 0.130 3.215 4.480 -2.325 0.000 0.280 263 M C 0.927 177.040 176.300 -0.311 0.000 1.075 263 M CA 0.029 55.161 55.300 -0.279 0.000 0.989 263 M CB 0.533 32.907 32.600 -0.377 0.000 1.447 263 M HN 0.035 nan 8.290 nan 0.000 0.511 264 L N 0.962 122.008 121.223 -0.294 0.000 2.362 264 L HA -0.175 2.770 4.340 -2.325 0.000 0.219 264 L C 1.711 178.520 176.870 -0.103 0.000 1.134 264 L CA 0.909 55.611 54.840 -0.229 0.000 0.807 264 L CB -0.522 41.482 42.059 -0.091 0.000 0.927 264 L HN 0.468 nan 8.230 nan 0.000 0.447 265 D N -2.478 117.886 120.400 -0.061 0.000 2.339 265 D HA -0.085 3.159 4.640 -2.325 0.000 0.217 265 D C 0.680 176.956 176.300 -0.041 0.000 1.050 265 D CA 0.092 54.072 54.000 -0.034 0.000 0.856 265 D CB 0.132 40.928 40.800 -0.008 0.000 0.922 265 D HN 0.287 nan 8.370 nan 0.000 0.518 266 H N 0.180 119.154 119.070 -0.159 0.000 2.529 266 H HA 0.295 3.455 4.556 -2.326 0.000 0.348 266 H C 1.093 176.299 175.328 -0.203 0.000 1.152 266 H CA 0.409 56.358 56.048 -0.165 0.000 1.202 266 H CB 2.073 31.743 29.762 -0.155 0.000 1.562 266 H HN 0.054 nan 8.280 nan 0.000 0.515 267 E N 3.446 123.455 120.200 -0.318 0.000 2.209 267 E HA -0.222 2.732 4.350 -2.325 0.000 0.196 267 E C 1.325 177.826 176.600 -0.164 0.000 0.993 267 E CA 1.475 57.738 56.400 -0.229 0.000 0.819 267 E CB -0.703 28.801 29.700 -0.326 0.000 0.745 267 E HN 0.696 nan 8.360 nan 0.000 0.477 268 Y N 1.803 122.056 120.300 -0.079 0.000 2.139 268 Y HA -0.223 2.932 4.550 -2.326 0.000 0.282 268 Y C 3.105 178.609 175.900 -0.660 0.000 1.179 268 Y CA 2.383 60.156 58.100 -0.545 0.000 1.161 268 Y CB -0.774 37.059 38.460 -1.045 0.000 0.970 268 Y HN 0.473 nan 8.280 nan 0.000 0.511 269 T N -3.865 110.480 114.554 -0.348 0.000 3.098 269 T HA -0.113 2.842 4.350 -2.325 0.000 0.266 269 T C 1.529 176.256 174.700 0.044 0.000 1.145 269 T CA 1.276 63.259 62.100 -0.196 0.000 1.092 269 T CB -0.743 67.874 68.868 -0.418 0.000 0.908 269 T HN 0.482 nan 8.240 nan 0.000 0.526 270 T N -1.779 112.779 114.554 0.007 0.000 3.086 270 T HA 0.281 3.235 4.350 -2.325 0.000 0.250 270 T C 0.463 175.219 174.700 0.093 0.000 1.074 270 T CA -0.555 61.577 62.100 0.052 0.000 0.988 270 T CB -0.170 68.696 68.868 -0.004 0.000 0.988 270 T HN 0.321 nan 8.240 nan 0.000 0.530 271 K N 1.705 122.182 120.400 0.128 0.000 2.234 271 K HA 0.285 3.210 4.320 -2.325 0.000 0.282 271 K C 0.710 177.468 176.600 0.263 0.000 1.039 271 K CA -0.635 55.759 56.287 0.179 0.000 0.928 271 K CB 1.184 33.809 32.500 0.208 0.000 1.039 271 K HN -0.087 nan 8.250 nan 0.000 0.470 272 E N 2.201 122.525 120.200 0.207 0.000 2.106 272 E HA -0.140 2.815 4.350 -2.325 0.000 0.192 272 E C 1.772 178.516 176.600 0.241 0.000 0.984 272 E CA 1.043 57.568 56.400 0.208 0.000 0.806 272 E CB 0.082 29.872 29.700 0.150 0.000 0.750 272 E HN 0.549 nan 8.360 nan 0.000 0.458 273 I N 0.330 121.049 120.570 0.248 0.000 2.179 273 I HA -0.250 2.525 4.170 -2.325 0.000 0.242 273 I C 2.336 178.636 176.117 0.305 0.000 1.088 273 I CA 0.999 62.449 61.300 0.250 0.000 1.357 273 I CB -1.192 36.961 38.000 0.255 0.000 1.051 273 I HN 0.043 nan 8.210 nan 0.000 0.409 274 F N 2.276 122.374 119.950 0.247 0.000 2.046 274 F HA -0.238 2.894 4.527 -2.325 0.000 0.297 274 F C 2.872 178.879 175.800 0.346 0.000 1.123 274 F CA 1.781 59.952 58.000 0.286 0.000 1.199 274 F CB -0.294 38.890 39.000 0.306 0.000 0.972 274 F HN -0.061 nan 8.300 nan 0.000 0.474 275 R N 0.206 121.053 120.500 0.578 0.000 2.096 275 R HA -0.190 2.755 4.340 -2.325 0.000 0.240 275 R C 2.219 178.747 176.300 0.381 0.000 1.139 275 R CA 1.694 58.093 56.100 0.499 0.000 0.952 275 R CB -0.509 30.025 30.300 0.391 0.000 0.854 275 R HN 0.248 nan 8.270 nan 0.000 0.436 276 K N 0.439 121.013 120.400 0.290 0.000 2.001 276 K HA -0.059 2.866 4.320 -2.325 0.000 0.208 276 K C 1.797 178.521 176.600 0.207 0.000 1.048 276 K CA 1.075 57.513 56.287 0.252 0.000 0.932 276 K CB -0.405 32.211 32.500 0.194 0.000 0.715 276 K HN 0.163 nan 8.250 nan 0.000 0.437 277 N N 0.929 119.716 118.700 0.144 0.000 2.104 277 N HA -0.170 3.175 4.740 -2.325 0.000 0.190 277 N C 1.666 177.195 175.510 0.032 0.000 1.024 277 N CA 0.986 54.073 53.050 0.062 0.000 0.853 277 N CB -0.481 38.020 38.487 0.023 0.000 1.008 277 N HN 0.166 nan 8.380 nan 0.000 0.424 278 F N 0.734 120.630 119.950 -0.089 0.000 2.075 278 F HA -0.117 3.015 4.527 -2.325 0.000 0.297 278 F C 2.201 178.079 175.800 0.131 0.000 1.113 278 F CA 0.937 58.896 58.000 -0.068 0.000 1.218 278 F CB -0.685 38.243 39.000 -0.120 0.000 0.984 278 F HN -0.094 nan 8.300 nan 0.000 0.472 279 F N 1.942 121.765 119.950 -0.211 0.000 2.065 279 F HA -0.210 2.922 4.527 -2.326 0.000 0.298 279 F C 2.672 178.364 175.800 -0.180 0.000 1.112 279 F CA 2.365 60.240 58.000 -0.208 0.000 1.212 279 F CB -0.929 38.120 39.000 0.081 0.000 0.975 279 F HN 0.059 nan 8.300 nan 0.000 0.476 280 K N -0.027 120.327 120.400 -0.076 0.000 2.032 280 K HA -0.216 2.708 4.320 -2.325 0.000 0.209 280 K C 1.802 178.280 176.600 -0.203 0.000 1.048 280 K CA 2.090 58.281 56.287 -0.160 0.000 0.927 280 K CB -0.469 32.005 32.500 -0.043 0.000 0.712 280 K HN 0.165 nan 8.250 nan 0.000 0.441 281 D N -0.169 120.135 120.400 -0.159 0.000 2.144 281 D HA -0.161 3.084 4.640 -2.325 0.000 0.200 281 D C 1.472 177.693 176.300 -0.132 0.000 0.978 281 D CA 0.706 54.630 54.000 -0.127 0.000 0.833 281 D CB -0.332 40.422 40.800 -0.078 0.000 0.961 281 D HN 0.389 nan 8.370 nan 0.000 0.470 282 W N 2.268 123.262 121.300 -0.510 0.000 2.355 282 W HA -0.103 3.162 4.660 -2.325 0.000 0.309 282 W C 2.130 178.402 176.519 -0.412 0.000 1.206 282 W CA 1.185 58.213 57.345 -0.528 0.000 1.284 282 W CB -0.479 28.441 29.460 -0.901 0.000 1.145 282 W HN -0.123 nan 8.180 nan 0.000 0.502 283 R N 0.134 120.325 120.500 -0.515 0.000 2.105 283 R HA -0.159 2.785 4.340 -2.325 0.000 0.239 283 R C 2.148 178.227 176.300 -0.368 0.000 1.135 283 R CA 1.855 57.604 56.100 -0.584 0.000 0.967 283 R CB -0.459 29.488 30.300 -0.589 0.000 0.861 283 R HN 0.181 nan 8.270 nan 0.000 0.442 284 K N 0.303 120.553 120.400 -0.251 0.000 2.360 284 K HA -0.108 2.817 4.320 -2.325 0.000 0.201 284 K C 1.171 177.682 176.600 -0.149 0.000 1.046 284 K CA 0.790 56.974 56.287 -0.171 0.000 0.945 284 K CB 0.178 32.606 32.500 -0.120 0.000 0.750 284 K HN 0.168 nan 8.250 nan 0.000 0.464 285 E N -0.007 120.095 120.200 -0.163 0.000 2.476 285 E HA 0.122 3.077 4.350 -2.325 0.000 0.199 285 E C 0.617 177.116 176.600 -0.169 0.000 1.021 285 E CA 0.200 56.530 56.400 -0.117 0.000 0.907 285 E CB 0.232 29.912 29.700 -0.033 0.000 0.974 285 E HN 0.305 nan 8.360 nan 0.000 0.489 286 M N 1.080 120.507 119.600 -0.289 0.000 2.202 286 M HA 0.079 3.164 4.480 -2.325 0.000 0.316 286 M C 1.019 177.188 176.300 -0.218 0.000 1.138 286 M CA -0.026 55.082 55.300 -0.321 0.000 1.151 286 M CB 0.486 32.781 32.600 -0.508 0.000 1.422 286 M HN -0.126 nan 8.290 nan 0.000 0.471 287 T N -2.207 112.235 114.554 -0.186 0.000 2.754 287 T HA 0.177 3.132 4.350 -2.325 0.000 0.286 287 T C 0.661 175.273 174.700 -0.147 0.000 0.997 287 T CA -0.489 61.531 62.100 -0.135 0.000 0.982 287 T CB 0.304 69.110 68.868 -0.103 0.000 1.027 287 T HN 0.693 nan 8.240 nan 0.000 0.529 288 N N 0.559 119.191 118.700 -0.112 0.000 2.223 288 N HA -0.044 3.301 4.740 -2.325 0.000 0.185 288 N C 2.394 177.839 175.510 -0.109 0.000 1.016 288 N CA 1.200 54.186 53.050 -0.107 0.000 0.863 288 N CB -0.269 38.171 38.487 -0.078 0.000 0.983 288 N HN 0.883 nan 8.380 nan 0.000 0.429 289 E N 1.561 121.702 120.200 -0.099 0.000 2.107 289 E HA -0.132 2.822 4.350 -2.325 0.000 0.191 289 E C 1.644 178.172 176.600 -0.121 0.000 0.982 289 E CA 0.986 57.333 56.400 -0.087 0.000 0.809 289 E CB -0.643 29.019 29.700 -0.063 0.000 0.756 289 E HN 0.512 nan 8.360 nan 0.000 0.459 290 E N 0.194 120.294 120.200 -0.168 0.000 2.110 290 E HA -0.150 2.805 4.350 -2.325 0.000 0.193 290 E C 2.297 178.709 176.600 -0.313 0.000 0.988 290 E CA 1.285 57.535 56.400 -0.249 0.000 0.804 290 E CB -0.052 29.463 29.700 -0.309 0.000 0.745 290 E HN 0.475 nan 8.360 nan 0.000 0.458 291 K N 0.583 120.816 120.400 -0.278 0.000 2.057 291 K HA -0.094 2.831 4.320 -2.325 0.000 0.206 291 K C 1.845 178.332 176.600 -0.188 0.000 1.050 291 K CA 1.065 57.187 56.287 -0.275 0.000 0.935 291 K CB -0.125 32.241 32.500 -0.224 0.000 0.715 291 K HN 0.020 nan 8.250 nan 0.000 0.439 292 N N 1.052 119.672 118.700 -0.133 0.000 2.166 292 N HA -0.082 3.263 4.740 -2.325 0.000 0.186 292 N C 1.817 177.301 175.510 -0.044 0.000 1.019 292 N CA 1.069 54.076 53.050 -0.072 0.000 0.856 292 N CB -0.093 38.364 38.487 -0.051 0.000 0.993 292 N HN 0.200 nan 8.380 nan 0.000 0.426 293 I N 0.425 120.949 120.570 -0.077 0.000 2.368 293 I HA -0.007 2.768 4.170 -2.325 0.000 0.238 293 I C 0.394 176.434 176.117 -0.128 0.000 1.076 293 I CA 0.349 61.635 61.300 -0.024 0.000 1.397 293 I CB -0.131 37.851 38.000 -0.029 0.000 1.141 293 I HN -0.119 nan 8.210 nan 0.000 0.430 294 I N 2.571 122.851 120.570 -0.483 0.000 2.460 294 I HA -0.039 2.736 4.170 -2.325 0.000 0.297 294 I C 0.911 176.930 176.117 -0.164 0.000 1.139 294 I CA 0.318 61.157 61.300 -0.768 0.000 1.340 294 I CB -0.118 37.439 38.000 -0.739 0.000 1.444 294 I HN 0.358 nan 8.210 nan 0.000 0.557 295 T N 0.012 114.691 114.554 0.209 0.000 3.043 295 T HA 0.161 3.115 4.350 -2.325 0.000 0.272 295 T C 0.397 175.421 174.700 0.540 0.000 0.990 295 T CA -0.379 61.910 62.100 0.316 0.000 0.897 295 T CB 0.049 69.034 68.868 0.195 0.000 1.111 295 T HN 0.392 nan 8.240 nan 0.000 0.529 296 N N 0.978 120.024 118.700 0.578 0.000 2.504 296 N HA 0.332 3.677 4.740 -2.325 0.000 0.280 296 N C 0.395 175.963 175.510 0.097 0.000 1.052 296 N CA -0.743 52.463 53.050 0.261 0.000 0.887 296 N CB 1.833 40.446 38.487 0.210 0.000 1.323 296 N HN 0.071 nan 8.380 nan 0.000 0.509 297 L N 3.774 124.626 121.223 -0.618 0.000 2.079 297 L HA -0.094 2.851 4.340 -2.325 0.000 0.210 297 L C 2.007 178.902 176.870 0.042 0.000 1.081 297 L CA 2.308 56.875 54.840 -0.456 0.000 0.752 297 L CB -0.782 40.853 42.059 -0.707 0.000 0.896 297 L HN 0.730 nan 8.230 nan 0.000 0.433 298 S N -1.754 113.952 115.700 0.009 0.000 2.500 298 S HA -0.194 2.881 4.470 -2.325 0.000 0.239 298 S C 1.877 176.516 174.600 0.065 0.000 0.989 298 S CA 1.160 59.398 58.200 0.064 0.000 0.951 298 S CB -0.513 62.709 63.200 0.037 0.000 0.759 298 S HN 0.593 nan 8.310 nan 0.000 0.523 299 K N -0.360 120.100 120.400 0.100 0.000 2.353 299 K HA 0.283 3.208 4.320 -2.325 0.000 0.195 299 K C -0.328 176.306 176.600 0.057 0.000 1.031 299 K CA -0.199 56.073 56.287 -0.025 0.000 1.079 299 K CB 0.302 32.633 32.500 -0.283 0.000 0.857 299 K HN 0.375 nan 8.250 nan 0.000 0.535 300 C N 1.629 121.078 119.300 0.248 0.000 2.536 300 C HA 0.214 3.279 4.460 -2.325 0.000 0.396 300 C C 0.129 174.987 174.990 -0.219 0.000 1.279 300 C CA -0.914 58.173 59.018 0.115 0.000 2.148 300 C CB 0.321 28.231 27.740 0.284 0.000 2.584 300 C HN 0.318 nan 8.230 nan 0.000 0.579 301 D N 0.593 120.712 120.400 -0.468 0.000 2.453 301 D HA 0.437 3.682 4.640 -2.325 0.000 0.238 301 D C -0.244 175.956 176.300 -0.165 0.000 1.088 301 D CA -0.453 53.405 54.000 -0.237 0.000 0.854 301 D CB 0.281 41.018 40.800 -0.105 0.000 1.076 301 D HN 0.417 nan 8.370 nan 0.000 0.533 302 F N 1.242 121.420 119.950 0.380 0.000 2.693 302 F HA 0.082 3.214 4.527 -2.325 0.000 0.303 302 F C 2.470 178.444 175.800 0.290 0.000 1.097 302 F CA 0.066 58.315 58.000 0.415 0.000 1.330 302 F CB -0.209 39.039 39.000 0.413 0.000 1.067 302 F HN 0.360 nan 8.300 nan 0.000 0.565 303 T N -1.930 112.820 114.554 0.327 0.000 2.635 303 T HA -0.295 2.660 4.350 -2.325 0.000 0.267 303 T C 1.868 176.697 174.700 0.215 0.000 1.040 303 T CA 1.591 63.829 62.100 0.229 0.000 1.156 303 T CB -0.465 68.482 68.868 0.132 0.000 0.863 303 T HN 0.345 nan 8.240 nan 0.000 0.430 304 Q N 0.056 119.990 119.800 0.223 0.000 2.124 304 Q HA -0.003 2.941 4.340 -2.325 0.000 0.202 304 Q C 2.478 178.586 176.000 0.180 0.000 0.977 304 Q CA 1.510 57.429 55.803 0.194 0.000 0.850 304 Q CB -0.297 28.581 28.738 0.233 0.000 0.901 304 Q HN 0.582 nan 8.270 nan 0.000 0.429 305 M N -0.573 119.174 119.600 0.246 0.000 2.117 305 M HA -0.193 2.892 4.480 -2.325 0.000 0.262 305 M C 2.405 178.839 176.300 0.223 0.000 1.065 305 M CA 1.143 56.566 55.300 0.203 0.000 1.114 305 M CB -0.099 32.746 32.600 0.408 0.000 1.361 305 M HN 0.102 nan 8.290 nan 0.000 0.408 306 S N -0.142 115.747 115.700 0.314 0.000 2.356 306 S HA -0.237 2.838 4.470 -2.325 0.000 0.223 306 S C 1.851 176.576 174.600 0.208 0.000 1.032 306 S CA 1.697 60.075 58.200 0.298 0.000 1.005 306 S CB -0.338 63.007 63.200 0.241 0.000 0.867 306 S HN 0.562 nan 8.310 nan 0.000 0.449 307 Q N -0.676 119.220 119.800 0.160 0.000 2.061 307 Q HA -0.233 2.711 4.340 -2.325 0.000 0.204 307 Q C 1.980 178.043 176.000 0.106 0.000 0.984 307 Q CA 1.985 57.858 55.803 0.117 0.000 0.846 307 Q CB -0.550 28.250 28.738 0.103 0.000 0.902 307 Q HN 0.744 nan 8.270 nan 0.000 0.421 308 Y N 0.747 120.999 120.300 -0.081 0.000 2.070 308 Y HA -0.288 2.867 4.550 -2.325 0.000 0.280 308 Y C 1.847 177.652 175.900 -0.158 0.000 1.148 308 Y CA 2.244 60.225 58.100 -0.197 0.000 1.125 308 Y CB -0.884 37.325 38.460 -0.417 0.000 0.975 308 Y HN 0.126 nan 8.280 nan 0.000 0.492 309 F N 0.856 120.784 119.950 -0.037 0.000 2.126 309 F HA -0.197 2.935 4.527 -2.325 0.000 0.299 309 F C 2.371 178.093 175.800 -0.130 0.000 1.096 309 F CA 1.778 59.670 58.000 -0.180 0.000 1.255 309 F CB -0.847 38.159 39.000 0.010 0.000 0.997 309 F HN 0.023 nan 8.300 nan 0.000 0.479 310 K N 0.139 120.610 120.400 0.119 0.000 2.063 310 K HA -0.158 2.767 4.320 -2.325 0.000 0.208 310 K C 2.374 178.976 176.600 0.004 0.000 1.048 310 K CA 1.270 57.594 56.287 0.061 0.000 0.928 310 K CB -0.652 31.886 32.500 0.064 0.000 0.713 310 K HN 0.261 nan 8.250 nan 0.000 0.442 311 A N 1.712 124.515 122.820 -0.029 0.000 1.865 311 A HA -0.227 2.698 4.320 -2.325 0.000 0.217 311 A C 2.140 179.671 177.584 -0.089 0.000 1.191 311 A CA 1.459 53.467 52.037 -0.049 0.000 0.623 311 A CB -0.479 18.497 19.000 -0.041 0.000 0.826 311 A HN 0.232 nan 8.150 nan 0.000 0.444 312 Q N -0.362 119.321 119.800 -0.195 0.000 2.112 312 Q HA -0.158 2.787 4.340 -2.325 0.000 0.206 312 Q C 2.187 178.147 176.000 -0.066 0.000 0.987 312 Q CA 2.155 57.853 55.803 -0.175 0.000 0.858 312 Q CB -1.381 27.196 28.738 -0.268 0.000 0.905 312 Q HN 0.692 nan 8.270 nan 0.000 0.420 313 T N 1.017 115.550 114.554 -0.034 0.000 2.777 313 T HA -0.156 2.799 4.350 -2.325 0.000 0.266 313 T C 1.751 176.446 174.700 -0.009 0.000 1.040 313 T CA 1.500 63.595 62.100 -0.009 0.000 1.141 313 T CB -0.109 68.763 68.868 0.006 0.000 0.868 313 T HN 0.272 nan 8.240 nan 0.000 0.444 314 E N 1.740 121.934 120.200 -0.011 0.000 2.077 314 E HA -0.057 2.897 4.350 -2.325 0.000 0.193 314 E C 2.223 178.819 176.600 -0.006 0.000 0.989 314 E CA 1.471 57.867 56.400 -0.006 0.000 0.800 314 E CB -0.663 29.035 29.700 -0.004 0.000 0.746 314 E HN 0.414 nan 8.360 nan 0.000 0.452 315 A N 0.687 123.499 122.820 -0.013 0.000 1.873 315 A HA -0.241 2.684 4.320 -2.325 0.000 0.218 315 A C 2.574 180.156 177.584 -0.003 0.000 1.193 315 A CA 3.305 55.337 52.037 -0.008 0.000 0.629 315 A CB -1.366 17.625 19.000 -0.016 0.000 0.826 315 A HN 0.386 nan 8.150 nan 0.000 0.447 316 R N -1.125 119.373 120.500 -0.004 0.000 2.159 316 R HA -0.064 2.881 4.340 -2.325 0.000 0.237 316 R C 2.422 178.724 176.300 0.004 0.000 1.131 316 R CA 2.720 58.821 56.100 0.002 0.000 0.982 316 R CB -1.751 28.550 30.300 0.002 0.000 0.868 316 R HN 0.835 nan 8.270 nan 0.000 0.453 317 K N 0.165 120.566 120.400 0.002 0.000 2.031 317 K HA 0.033 2.958 4.320 -2.325 0.000 0.205 317 K C 1.619 178.222 176.600 0.004 0.000 1.049 317 K CA 0.996 57.285 56.287 0.003 0.000 0.939 317 K CB -0.048 32.453 32.500 0.002 0.000 0.717 317 K HN 0.510 nan 8.250 nan 0.000 0.438 318 Q N 0.587 120.389 119.800 0.004 0.000 3.247 318 Q HA 0.404 3.348 4.340 -2.325 0.000 0.326 318 Q C -0.096 175.908 176.000 0.007 0.000 1.402 318 Q CA 0.093 55.899 55.803 0.005 0.000 0.994 318 Q CB -0.701 28.040 28.738 0.005 0.000 1.647 318 Q HN 0.653 nan 8.270 nan 0.000 0.523 319 M N -0.247 119.357 119.600 0.008 0.000 2.598 319 M HA 0.580 3.665 4.480 -2.325 0.000 0.317 319 M C 0.389 176.695 176.300 0.010 0.000 1.179 319 M CA -0.996 54.309 55.300 0.010 0.000 0.936 319 M CB 1.312 33.918 32.600 0.011 0.000 1.713 319 M HN 0.329 nan 8.290 nan 0.000 0.460 320 S N 0.475 116.182 115.700 0.011 0.000 2.576 320 S HA 0.291 3.366 4.470 -2.325 0.000 0.276 320 S C 0.747 175.354 174.600 0.013 0.000 1.339 320 S CA -0.105 58.102 58.200 0.011 0.000 1.039 320 S CB 0.322 63.529 63.200 0.012 0.000 0.902 320 S HN 0.847 nan 8.310 nan 0.000 0.516 321 K N 1.118 121.525 120.400 0.012 0.000 2.152 321 K HA -0.176 2.748 4.320 -2.325 0.000 0.206 321 K C 2.132 178.741 176.600 0.015 0.000 1.048 321 K CA 1.675 57.970 56.287 0.013 0.000 0.933 321 K CB -0.169 32.338 32.500 0.012 0.000 0.721 321 K HN 0.870 nan 8.250 nan 0.000 0.447 322 E N 1.329 121.537 120.200 0.014 0.000 2.077 322 E HA -0.223 2.732 4.350 -2.325 0.000 0.193 322 E C 1.576 178.186 176.600 0.017 0.000 0.989 322 E CA 1.314 57.723 56.400 0.015 0.000 0.800 322 E CB 0.187 29.896 29.700 0.014 0.000 0.746 322 E HN 0.302 nan 8.360 nan 0.000 0.452 323 E N 0.531 120.741 120.200 0.017 0.000 2.017 323 E HA -0.184 2.771 4.350 -2.325 0.000 0.193 323 E C 2.163 178.775 176.600 0.020 0.000 0.997 323 E CA 1.332 57.742 56.400 0.018 0.000 0.804 323 E CB 0.002 29.712 29.700 0.016 0.000 0.757 323 E HN 0.155 nan 8.360 nan 0.000 0.448 324 K N 0.482 120.893 120.400 0.018 0.000 2.059 324 K HA -0.219 2.706 4.320 -2.325 0.000 0.212 324 K C 2.241 178.855 176.600 0.023 0.000 1.050 324 K CA 1.167 57.466 56.287 0.020 0.000 0.927 324 K CB -0.313 32.198 32.500 0.017 0.000 0.714 324 K HN 0.051 nan 8.250 nan 0.000 0.447 325 L N 1.692 122.928 121.223 0.022 0.000 2.083 325 L HA -0.211 2.734 4.340 -2.325 0.000 0.209 325 L C 2.528 179.414 176.870 0.028 0.000 1.083 325 L CA 2.389 57.243 54.840 0.024 0.000 0.752 325 L CB -0.824 41.248 42.059 0.021 0.000 0.899 325 L HN 0.128 nan 8.230 nan 0.000 0.433 326 K N 0.176 120.592 120.400 0.027 0.000 1.978 326 K HA -0.171 2.754 4.320 -2.325 0.000 0.214 326 K C 2.002 178.623 176.600 0.036 0.000 1.049 326 K CA 2.404 58.709 56.287 0.030 0.000 0.939 326 K CB -1.568 30.948 32.500 0.027 0.000 0.721 326 K HN 0.537 nan 8.250 nan 0.000 0.441 327 I N 0.796 121.387 120.570 0.035 0.000 2.264 327 I HA -0.281 2.493 4.170 -2.325 0.000 0.248 327 I C 2.844 178.989 176.117 0.046 0.000 1.111 327 I CA 1.895 63.219 61.300 0.041 0.000 1.382 327 I CB -0.158 37.864 38.000 0.036 0.000 1.060 327 I HN 0.462 nan 8.210 nan 0.000 0.418 328 K N 1.006 121.430 120.400 0.041 0.000 2.097 328 K HA -0.211 2.713 4.320 -2.325 0.000 0.206 328 K C 1.927 178.558 176.600 0.052 0.000 1.049 328 K CA 1.429 57.743 56.287 0.045 0.000 0.933 328 K CB 0.070 32.592 32.500 0.037 0.000 0.717 328 K HN 0.226 nan 8.250 nan 0.000 0.442 329 E N 0.266 120.494 120.200 0.047 0.000 2.158 329 E HA -0.143 2.812 4.350 -2.325 0.000 0.191 329 E C 2.282 178.917 176.600 0.059 0.000 0.982 329 E CA 1.385 57.814 56.400 0.049 0.000 0.823 329 E CB -0.143 29.581 29.700 0.039 0.000 0.766 329 E HN 0.592 nan 8.360 nan 0.000 0.468 330 E N 1.895 122.130 120.200 0.060 0.000 2.118 330 E HA -0.201 2.754 4.350 -2.325 0.000 0.195 330 E C 1.760 178.414 176.600 0.090 0.000 0.992 330 E CA 1.513 57.955 56.400 0.070 0.000 0.804 330 E CB -0.825 28.913 29.700 0.063 0.000 0.741 330 E HN 0.147 nan 8.360 nan 0.000 0.458 331 N N -0.051 118.703 118.700 0.090 0.000 2.270 331 N HA -0.072 3.273 4.740 -2.325 0.000 0.181 331 N C 1.754 177.342 175.510 0.130 0.000 1.016 331 N CA 1.277 54.396 53.050 0.115 0.000 0.870 331 N CB -0.146 38.400 38.487 0.098 0.000 0.979 331 N HN 0.703 nan 8.380 nan 0.000 0.431 332 E N 0.759 121.022 120.200 0.104 0.000 2.274 332 E HA -0.107 2.848 4.350 -2.325 0.000 0.194 332 E C 1.904 178.566 176.600 0.103 0.000 0.996 332 E CA 1.093 57.556 56.400 0.105 0.000 0.840 332 E CB 0.133 29.881 29.700 0.081 0.000 0.772 332 E HN 0.402 nan 8.360 nan 0.000 0.491 333 K N 0.418 120.875 120.400 0.096 0.000 2.228 333 K HA -0.049 2.876 4.320 -2.325 0.000 0.202 333 K C 1.782 178.454 176.600 0.119 0.000 1.051 333 K CA 0.991 57.331 56.287 0.088 0.000 0.960 333 K CB -0.544 32.004 32.500 0.080 0.000 0.743 333 K HN 0.097 nan 8.250 nan 0.000 0.458 334 L N 0.181 121.501 121.223 0.161 0.000 2.068 334 L HA 0.113 3.057 4.340 -2.325 0.000 0.204 334 L C 2.293 179.213 176.870 0.083 0.000 1.076 334 L CA 1.082 56.057 54.840 0.225 0.000 0.753 334 L CB -0.095 42.123 42.059 0.265 0.000 0.910 334 L HN 0.364 nan 8.230 nan 0.000 0.439 335 L N -0.494 120.781 121.223 0.086 0.000 2.093 335 L HA -0.211 2.734 4.340 -2.325 0.000 0.208 335 L C 2.345 179.295 176.870 0.134 0.000 1.085 335 L CA 1.736 56.577 54.840 0.002 0.000 0.755 335 L CB -0.603 41.566 42.059 0.183 0.000 0.904 335 L HN 0.384 nan 8.230 nan 0.000 0.435 336 K N -0.169 120.331 120.400 0.167 0.000 2.148 336 K HA -0.141 2.784 4.320 -2.325 0.000 0.204 336 K C 2.076 178.718 176.600 0.069 0.000 1.050 336 K CA 1.528 57.908 56.287 0.155 0.000 0.942 336 K CB 0.081 32.601 32.500 0.035 0.000 0.724 336 K HN 0.527 nan 8.250 nan 0.000 0.446 337 E N 0.055 120.248 120.200 -0.013 0.000 2.075 337 E HA -0.071 2.884 4.350 -2.325 0.000 0.190 337 E C 1.437 177.863 176.600 -0.289 0.000 0.969 337 E CA 0.802 57.094 56.400 -0.181 0.000 0.815 337 E CB -0.516 29.011 29.700 -0.288 0.000 0.776 337 E HN 0.411 nan 8.360 nan 0.000 0.457 338 Y N -0.339 119.829 120.300 -0.221 0.000 2.458 338 Y HA 0.381 3.536 4.550 -2.326 0.000 0.256 338 Y C 2.455 177.986 175.900 -0.615 0.000 1.159 338 Y CA 0.153 58.031 58.100 -0.370 0.000 1.261 338 Y CB 0.840 39.033 38.460 -0.445 0.000 1.119 338 Y HN 0.310 nan 8.280 nan 0.000 0.524 339 G N -0.875 107.659 108.800 -0.443 0.000 3.042 339 G HA2 0.172 2.737 3.960 -2.325 0.000 0.212 339 G HA3 0.172 2.737 3.960 -2.325 0.000 0.212 339 G C -0.261 174.334 174.900 -0.508 0.000 1.166 339 G CA 0.252 45.073 45.100 -0.466 0.000 0.767 339 G HN 0.093 nan 8.290 nan 0.000 0.546 340 F N -0.664 119.247 119.950 -0.065 0.000 2.613 340 F HA 0.629 3.761 4.527 -2.326 0.000 0.314 340 F C 0.305 176.104 175.800 -0.001 0.000 1.075 340 F CA -1.402 56.589 58.000 -0.015 0.000 0.945 340 F CB 1.551 40.542 39.000 -0.016 0.000 1.310 340 F HN 0.127 nan 8.300 nan 0.000 0.467 341 C N -0.045 119.386 119.300 0.220 0.000 3.323 341 C HA 0.845 3.910 4.460 -2.325 0.000 0.324 341 C C -1.150 173.916 174.990 0.127 0.000 1.428 341 C CA -1.208 57.893 59.018 0.138 0.000 1.368 341 C CB 1.394 29.182 27.740 0.081 0.000 1.731 341 C HN 0.739 nan 8.230 nan 0.000 0.455 342 I N 1.965 122.587 120.570 0.086 0.000 2.382 342 I HA 0.421 3.196 4.170 -2.325 0.000 0.285 342 I C -0.293 175.857 176.117 0.055 0.000 1.007 342 I CA -0.171 61.205 61.300 0.127 0.000 1.142 342 I CB 1.426 39.567 38.000 0.235 0.000 1.289 342 I HN 0.738 nan 8.210 nan 0.000 0.453 343 M N 6.369 126.009 119.600 0.067 0.000 2.181 343 M HA 0.300 3.385 4.480 -2.325 0.000 0.323 343 M C -0.428 175.956 176.300 0.141 0.000 1.004 343 M CA 0.171 55.470 55.300 -0.001 0.000 0.941 343 M CB 0.786 33.367 32.600 -0.032 0.000 1.579 343 M HN 0.617 nan 8.290 nan 0.000 0.427 344 D N 2.180 122.716 120.400 0.228 0.000 3.608 344 D HA -0.312 2.933 4.640 -2.325 0.000 0.152 344 D C 0.354 176.703 176.300 0.081 0.000 0.971 344 D CA 1.811 55.938 54.000 0.210 0.000 1.072 344 D CB -0.538 40.354 40.800 0.152 0.000 0.507 344 D HN 0.823 nan 8.370 nan 0.000 0.520 345 N N 0.750 119.378 118.700 -0.120 0.000 2.376 345 N HA -0.060 3.285 4.740 -2.325 0.000 0.177 345 N C 0.472 175.743 175.510 -0.398 0.000 1.024 345 N CA 0.885 53.728 53.050 -0.345 0.000 0.893 345 N CB 0.102 38.249 38.487 -0.566 0.000 0.980 345 N HN 0.485 nan 8.380 nan 0.000 0.439 346 H N 0.516 119.637 119.070 0.085 0.000 2.595 346 H HA 0.418 3.579 4.556 -2.324 0.000 0.346 346 H C 0.443 175.827 175.328 0.095 0.000 1.181 346 H CA -0.486 55.609 56.048 0.078 0.000 1.242 346 H CB 0.739 30.548 29.762 0.078 0.000 1.652 346 H HN -0.065 nan 8.280 nan 0.000 0.548 347 K N 1.322 121.857 120.400 0.226 0.000 2.185 347 K HA 0.292 3.217 4.320 -2.325 0.000 0.271 347 K C 0.127 176.873 176.600 0.243 0.000 1.013 347 K CA -0.599 55.803 56.287 0.192 0.000 0.943 347 K CB 0.711 33.283 32.500 0.121 0.000 0.998 347 K HN 0.625 nan 8.250 nan 0.000 0.468 348 E N 0.489 120.841 120.200 0.252 0.000 2.343 348 E HA 0.390 3.345 4.350 -2.325 0.000 0.270 348 E C -1.060 175.646 176.600 0.177 0.000 0.895 348 E CA -1.194 55.328 56.400 0.202 0.000 0.767 348 E CB 2.139 31.907 29.700 0.114 0.000 1.248 348 E HN 0.545 nan 8.360 nan 0.000 0.440 349 R N 1.337 121.847 120.500 0.015 0.000 2.357 349 R HA 0.416 3.361 4.340 -2.325 0.000 0.296 349 R C -0.563 175.628 176.300 -0.181 0.000 1.052 349 R CA -0.150 55.754 56.100 -0.326 0.000 0.988 349 R CB 0.298 30.418 30.300 -0.300 0.000 1.025 349 R HN 0.473 nan 8.270 nan 0.000 0.469 350 I N 4.335 124.779 120.570 -0.210 0.000 2.392 350 I HA 0.278 3.053 4.170 -2.325 0.000 0.295 350 I C 1.000 177.117 176.117 0.000 0.000 0.985 350 I CA -0.401 60.871 61.300 -0.048 0.000 1.221 350 I CB 1.996 40.013 38.000 0.028 0.000 1.366 350 I HN 0.893 nan 8.210 nan 0.000 0.467 351 A N 5.578 128.405 122.820 0.012 0.000 1.841 351 A HA -0.094 2.830 4.320 -2.325 0.000 0.214 351 A C 0.741 178.328 177.584 0.005 0.000 1.195 351 A CA 1.439 53.480 52.037 0.006 0.000 0.611 351 A CB -0.264 18.739 19.000 0.004 0.000 0.835 351 A HN 0.821 nan 8.150 nan 0.000 0.443 352 N N -0.407 118.300 118.700 0.011 0.000 2.617 352 N HA 0.331 3.676 4.740 -2.325 0.000 0.263 352 N C -0.360 175.138 175.510 -0.020 0.000 1.074 352 N CA -0.581 52.429 53.050 -0.067 0.000 0.841 352 N CB 0.619 39.081 38.487 -0.041 0.000 1.221 352 N HN 0.352 nan 8.380 nan 0.000 0.529 353 F N -0.154 119.786 119.950 -0.016 0.000 2.776 353 F HA 0.471 3.603 4.527 -2.326 0.000 0.300 353 F C -0.050 175.707 175.800 -0.071 0.000 1.116 353 F CA -0.505 57.484 58.000 -0.018 0.000 1.375 353 F CB 0.159 39.171 39.000 0.020 0.000 1.109 353 F HN -0.052 nan 8.300 nan 0.000 0.585 354 K N 1.827 121.963 120.400 -0.440 0.000 2.156 354 K HA 0.369 3.294 4.320 -2.325 0.000 0.271 354 K C -0.185 176.270 176.600 -0.241 0.000 0.995 354 K CA -0.791 55.297 56.287 -0.332 0.000 0.890 354 K CB 1.711 33.964 32.500 -0.411 0.000 1.073 354 K HN -0.032 nan 8.250 nan 0.000 0.454 355 I N 2.701 123.069 120.570 -0.336 0.000 2.634 355 I HA -0.011 2.764 4.170 -2.325 0.000 0.284 355 I C 0.621 176.601 176.117 -0.229 0.000 1.124 355 I CA 0.084 61.113 61.300 -0.452 0.000 1.417 355 I CB 0.304 37.860 38.000 -0.741 0.000 1.396 355 I HN 0.620 nan 8.210 nan 0.000 0.571 356 E N 6.782 126.945 120.200 -0.061 0.000 2.493 356 E HA 0.072 3.027 4.350 -2.325 0.000 0.255 356 E C -2.108 174.455 176.600 -0.063 0.000 0.999 356 E CA -1.210 55.193 56.400 0.005 0.000 0.934 356 E CB 0.027 29.812 29.700 0.142 0.000 0.940 356 E HN 0.343 nan 8.360 nan 0.000 0.473 357 P HA 0.040 nan 4.420 nan 0.000 0.270 357 P C -2.375 174.867 177.300 -0.098 0.000 1.223 357 P CA -0.954 62.106 63.100 -0.066 0.000 0.785 357 P CB 0.007 31.673 31.700 -0.058 0.000 0.923 358 P HA 0.298 nan 4.420 nan 0.000 0.272 358 P C -0.056 176.915 177.300 -0.548 0.000 1.230 358 P CA 0.331 63.339 63.100 -0.154 0.000 0.788 358 P CB 0.664 32.399 31.700 0.059 0.000 0.949 359 G N 0.073 108.420 108.800 -0.754 0.000 2.317 359 G HA2 0.346 2.911 3.960 -2.325 0.000 0.293 359 G HA3 0.346 2.911 3.960 -2.325 0.000 0.293 359 G C -1.839 172.727 174.900 -0.557 0.000 1.287 359 G CA -0.866 43.557 45.100 -1.128 0.000 0.850 359 G HN 0.430 nan 8.290 nan 0.000 0.515 360 L N 0.556 121.560 121.223 -0.365 0.000 2.307 360 L HA 0.502 3.447 4.340 -2.325 0.000 0.282 360 L C -0.098 176.719 176.870 -0.088 0.000 1.051 360 L CA -0.744 54.017 54.840 -0.132 0.000 0.804 360 L CB 1.473 43.538 42.059 0.009 0.000 1.197 360 L HN 0.499 nan 8.230 nan 0.000 0.431 361 F N 3.458 123.284 119.950 -0.205 0.000 2.541 361 F HA 0.103 3.235 4.527 -2.325 0.000 0.378 361 F C 0.680 176.356 175.800 -0.207 0.000 1.068 361 F CA -0.231 57.650 58.000 -0.198 0.000 1.199 361 F CB 0.230 39.117 39.000 -0.188 0.000 1.091 361 F HN 0.359 nan 8.300 nan 0.000 0.555 362 R N 5.013 124.968 120.500 -0.908 0.000 3.570 362 R HA 0.287 3.232 4.340 -2.325 0.000 0.233 362 R C 0.457 176.215 176.300 -0.902 0.000 1.492 362 R CA -0.322 55.221 56.100 -0.928 0.000 1.504 362 R CB 0.131 30.007 30.300 -0.706 0.000 1.314 362 R HN 0.812 nan 8.270 nan 0.000 0.687 363 G N 1.466 109.728 108.800 -0.897 0.000 2.432 363 G HA2 0.142 2.707 3.960 -2.325 0.000 0.257 363 G HA3 0.142 2.707 3.960 -2.325 0.000 0.257 363 G C -0.034 174.900 174.900 0.057 0.000 1.238 363 G CA -0.616 44.161 45.100 -0.539 0.000 0.838 363 G HN 0.401 nan 8.290 nan 0.000 0.547 364 R N 0.939 121.504 120.500 0.109 0.000 2.528 364 R HA 0.550 3.495 4.340 -2.325 0.000 0.271 364 R C 1.108 177.513 176.300 0.176 0.000 1.056 364 R CA 0.504 56.686 56.100 0.138 0.000 1.117 364 R CB 0.934 31.286 30.300 0.087 0.000 1.085 364 R HN 0.997 nan 8.270 nan 0.000 0.530 365 G N 1.942 110.807 108.800 0.109 0.000 2.550 365 G HA2 -0.368 2.197 3.960 -2.325 0.000 0.277 365 G HA3 -0.368 2.197 3.960 -2.325 0.000 0.277 365 G C -0.121 174.858 174.900 0.132 0.000 1.190 365 G CA 0.239 45.398 45.100 0.099 0.000 0.971 365 G HN 0.878 nan 8.290 nan 0.000 0.559 366 N N 0.802 119.579 118.700 0.127 0.000 2.994 366 N HA 0.059 3.404 4.740 -2.325 0.000 0.306 366 N C 0.162 175.780 175.510 0.180 0.000 1.348 366 N CA -0.372 52.763 53.050 0.142 0.000 1.109 366 N CB 0.065 38.612 38.487 0.100 0.000 1.415 366 N HN 0.670 nan 8.380 nan 0.000 0.529 367 H N 2.847 122.019 119.070 0.170 0.000 2.975 367 H HA 0.071 3.232 4.556 -2.326 0.000 0.303 367 H C -1.361 174.091 175.328 0.208 0.000 1.023 367 H CA -1.042 55.127 56.048 0.202 0.000 1.473 367 H CB 1.515 31.438 29.762 0.267 0.000 1.498 367 H HN 0.312 nan 8.280 nan 0.000 0.549 368 P HA -0.062 nan 4.420 nan 0.000 0.239 368 P C 0.278 177.769 177.300 0.320 0.000 1.184 368 P CA 1.012 64.254 63.100 0.236 0.000 0.760 368 P CB 0.341 32.102 31.700 0.101 0.000 0.884 369 K N -0.529 120.211 120.400 0.567 0.000 2.374 369 K HA 0.194 3.119 4.320 -2.325 0.000 0.202 369 K C 1.169 177.970 176.600 0.334 0.000 1.040 369 K CA -0.181 56.295 56.287 0.315 0.000 1.085 369 K CB 0.007 32.587 32.500 0.133 0.000 0.873 369 K HN 0.253 nan 8.250 nan 0.000 0.539 370 M N -0.588 119.266 119.600 0.422 0.000 2.245 370 M HA 0.128 3.213 4.480 -2.325 0.000 0.335 370 M C 0.918 177.262 176.300 0.074 0.000 1.155 370 M CA 1.543 57.053 55.300 0.351 0.000 1.055 370 M CB 0.068 32.962 32.600 0.490 0.000 1.670 370 M HN 0.266 nan 8.290 nan 0.000 0.447 371 G N 2.161 110.749 108.800 -0.354 0.000 2.241 371 G HA2 -0.223 2.342 3.960 -2.325 0.000 0.244 371 G HA3 -0.223 2.342 3.960 -2.325 0.000 0.244 371 G C 0.182 174.865 174.900 -0.361 0.000 0.998 371 G CA 0.249 44.659 45.100 -1.148 0.000 0.621 371 G HN 0.749 nan 8.290 nan 0.000 0.519 372 M N 0.418 119.955 119.600 -0.106 0.000 2.245 372 M HA 0.418 3.502 4.480 -2.325 0.000 0.330 372 M C 0.473 176.752 176.300 -0.036 0.000 1.098 372 M CA -0.354 54.915 55.300 -0.052 0.000 1.172 372 M CB 0.809 33.377 32.600 -0.053 0.000 1.467 372 M HN 0.201 nan 8.290 nan 0.000 0.454 373 L N 3.517 124.723 121.223 -0.028 0.000 2.313 373 L HA 0.237 3.181 4.340 -2.325 0.000 0.282 373 L C -0.096 176.753 176.870 -0.034 0.000 1.092 373 L CA 0.262 55.096 54.840 -0.011 0.000 0.831 373 L CB 0.383 42.461 42.059 0.032 0.000 1.159 373 L HN 0.500 nan 8.230 nan 0.000 0.442 374 K N 5.497 125.864 120.400 -0.054 0.000 2.258 374 K HA 0.388 3.313 4.320 -2.325 0.000 0.284 374 K C 0.010 176.590 176.600 -0.034 0.000 1.051 374 K CA -0.610 55.649 56.287 -0.047 0.000 0.923 374 K CB 0.620 33.094 32.500 -0.043 0.000 1.046 374 K HN 0.765 nan 8.250 nan 0.000 0.474 375 R N 2.763 123.259 120.500 -0.006 0.000 2.583 375 R HA 0.205 3.150 4.340 -2.325 0.000 0.268 375 R C -0.447 175.858 176.300 0.008 0.000 1.101 375 R CA -0.783 55.325 56.100 0.013 0.000 1.180 375 R CB 0.631 30.940 30.300 0.015 0.000 1.128 375 R HN 0.597 nan 8.270 nan 0.000 0.568 376 R N 2.257 122.769 120.500 0.021 0.000 2.248 376 R HA 0.152 3.097 4.340 -2.325 0.000 0.328 376 R C -0.472 175.822 176.300 -0.011 0.000 1.067 376 R CA -0.553 55.554 56.100 0.012 0.000 0.924 376 R CB 0.502 30.829 30.300 0.045 0.000 1.013 376 R HN 0.536 nan 8.270 nan 0.000 0.454 377 I N 6.200 126.728 120.570 -0.070 0.000 2.452 377 I HA 0.061 2.836 4.170 -2.325 0.000 0.287 377 I C 0.489 176.622 176.117 0.026 0.000 1.079 377 I CA 0.168 61.394 61.300 -0.123 0.000 1.387 377 I CB 0.623 38.329 38.000 -0.491 0.000 1.404 377 I HN 0.648 nan 8.210 nan 0.000 0.522 378 M N 9.070 128.697 119.600 0.045 0.000 2.471 378 M HA 0.345 3.430 4.480 -2.325 0.000 0.309 378 M C -1.385 175.005 176.300 0.150 0.000 1.186 378 M CA -2.513 52.801 55.300 0.023 0.000 1.008 378 M CB 0.367 32.966 32.600 -0.002 0.000 1.551 378 M HN 0.088 nan 8.290 nan 0.000 0.477 379 P HA -0.144 nan 4.420 nan 0.000 0.218 379 P C 0.641 178.113 177.300 0.288 0.000 1.148 379 P CA 1.369 64.577 63.100 0.179 0.000 0.822 379 P CB 0.260 31.732 31.700 -0.380 0.000 0.784 380 E N -0.808 119.485 120.200 0.155 0.000 2.333 380 E HA -0.128 2.827 4.350 -2.325 0.000 0.198 380 E C 1.076 177.780 176.600 0.175 0.000 1.007 380 E CA 0.924 57.423 56.400 0.165 0.000 0.845 380 E CB -0.716 29.052 29.700 0.115 0.000 0.766 380 E HN 0.371 nan 8.360 nan 0.000 0.507 381 D N -0.493 120.013 120.400 0.176 0.000 2.349 381 D HA 0.020 3.265 4.640 -2.325 0.000 0.214 381 D C 0.074 176.496 176.300 0.204 0.000 1.063 381 D CA 0.041 54.135 54.000 0.157 0.000 0.847 381 D CB 0.641 41.504 40.800 0.106 0.000 0.933 381 D HN 0.105 nan 8.370 nan 0.000 0.513 382 I N 2.123 122.858 120.570 0.275 0.000 2.342 382 I HA 0.230 3.004 4.170 -2.325 0.000 0.291 382 I C 0.524 176.780 176.117 0.231 0.000 1.010 382 I CA -0.567 60.897 61.300 0.272 0.000 1.308 382 I CB 1.087 39.304 38.000 0.362 0.000 1.400 382 I HN -0.245 nan 8.210 nan 0.000 0.488 383 I N 6.561 127.234 120.570 0.171 0.000 2.339 383 I HA 0.329 3.104 4.170 -2.325 0.000 0.290 383 I C 0.011 176.217 176.117 0.150 0.000 0.994 383 I CA -0.646 60.755 61.300 0.168 0.000 1.191 383 I CB 1.612 39.743 38.000 0.218 0.000 1.343 383 I HN 0.226 nan 8.210 nan 0.000 0.458 384 I N 5.390 125.941 120.570 -0.031 0.000 2.428 384 I HA 0.290 3.064 4.170 -2.325 0.000 0.296 384 I C -0.132 175.998 176.117 0.020 0.000 0.985 384 I CA -0.266 60.971 61.300 -0.104 0.000 1.260 384 I CB 1.376 39.072 38.000 -0.506 0.000 1.389 384 I HN 0.562 nan 8.210 nan 0.000 0.484 385 N N 5.168 123.924 118.700 0.092 0.000 2.296 385 N HA 0.704 4.049 4.740 -2.325 0.000 0.294 385 N C -1.152 174.381 175.510 0.038 0.000 1.033 385 N CA -0.253 52.761 53.050 -0.061 0.000 0.839 385 N CB 1.551 39.775 38.487 -0.438 0.000 1.395 385 N HN 0.820 nan 8.380 nan 0.000 0.479 386 C N 0.414 119.708 119.300 -0.011 0.000 3.259 386 C HA 0.745 3.810 4.460 -2.325 0.000 0.344 386 C C -0.039 174.982 174.990 0.050 0.000 1.401 386 C CA -1.115 57.809 59.018 -0.157 0.000 1.219 386 C CB 0.399 28.000 27.740 -0.231 0.000 1.521 386 C HN 0.738 nan 8.230 nan 0.000 0.455 387 S N 0.704 116.255 115.700 -0.248 0.000 2.584 387 S HA 0.249 3.324 4.470 -2.325 0.000 0.270 387 S C 0.750 175.260 174.600 -0.150 0.000 1.346 387 S CA -0.156 58.065 58.200 0.035 0.000 1.018 387 S CB 0.462 63.623 63.200 -0.065 0.000 0.899 387 S HN 0.885 nan 8.310 nan 0.000 0.542 388 K N 0.952 121.186 120.400 -0.278 0.000 2.063 388 K HA -0.141 2.784 4.320 -2.325 0.000 0.208 388 K C 1.215 177.625 176.600 -0.317 0.000 1.048 388 K CA 1.693 57.586 56.287 -0.657 0.000 0.928 388 K CB -0.371 31.959 32.500 -0.283 0.000 0.713 388 K HN 0.843 nan 8.250 nan 0.000 0.442 389 D N 0.141 120.495 120.400 -0.077 0.000 2.328 389 D HA 0.035 3.280 4.640 -2.325 0.000 0.226 389 D C 0.128 176.507 176.300 0.132 0.000 1.066 389 D CA -0.053 53.977 54.000 0.050 0.000 0.861 389 D CB -0.055 40.834 40.800 0.147 0.000 0.912 389 D HN 0.067 nan 8.370 nan 0.000 0.521 390 A N 0.593 123.419 122.820 0.010 0.000 2.316 390 A HA 0.318 3.243 4.320 -2.325 0.000 0.284 390 A C 0.310 177.895 177.584 0.002 0.000 1.115 390 A CA -0.770 51.259 52.037 -0.013 0.000 0.812 390 A CB 0.595 19.378 19.000 -0.362 0.000 1.064 390 A HN 0.130 nan 8.150 nan 0.000 0.489 391 K N 2.409 122.830 120.400 0.035 0.000 2.402 391 K HA 0.275 3.200 4.320 -2.325 0.000 0.285 391 K C -0.657 175.942 176.600 -0.002 0.000 1.054 391 K CA -0.220 56.086 56.287 0.032 0.000 1.001 391 K CB 0.054 32.579 32.500 0.042 0.000 0.946 391 K HN 0.412 nan 8.250 nan 0.000 0.473 392 V N 8.039 127.979 119.914 0.043 0.000 2.521 392 V HA 0.092 2.817 4.120 -2.325 0.000 0.286 392 V C -1.627 174.542 176.094 0.124 0.000 1.034 392 V CA -1.310 61.029 62.300 0.065 0.000 1.045 392 V CB 0.561 32.477 31.823 0.155 0.000 0.974 392 V HN 0.882 nan 8.190 nan 0.000 0.480 393 P HA 0.111 nan 4.420 nan 0.000 0.268 393 P C -0.358 177.279 177.300 0.561 0.000 1.204 393 P CA -0.108 63.150 63.100 0.263 0.000 0.768 393 P CB 0.640 32.464 31.700 0.207 0.000 0.842 394 S N 4.400 120.317 115.700 0.361 0.000 2.513 394 S HA 0.438 3.513 4.470 -2.325 0.000 0.276 394 S C -1.878 172.737 174.600 0.024 0.000 1.254 394 S CA -1.324 56.992 58.200 0.195 0.000 1.053 394 S CB 0.178 63.428 63.200 0.083 0.000 0.958 394 S HN 0.386 nan 8.310 nan 0.000 0.491 395 P HA 0.331 nan 4.420 nan 0.000 0.274 395 P C -2.709 174.348 177.300 -0.406 0.000 1.260 395 P CA -1.464 60.983 63.100 -1.088 0.000 0.793 395 P CB -1.056 29.681 31.700 -1.606 0.000 1.048 396 P HA 0.168 nan 4.420 nan 0.000 0.267 396 P C -2.294 174.966 177.300 -0.067 0.000 1.200 396 P CA -0.595 62.396 63.100 -0.181 0.000 0.772 396 P CB -1.241 30.244 31.700 -0.360 0.000 0.855 397 P HA 0.052 nan 4.420 nan 0.000 0.264 397 P C 0.834 178.116 177.300 -0.030 0.000 1.193 397 P CA 1.435 64.519 63.100 -0.026 0.000 0.763 397 P CB 0.056 31.747 31.700 -0.015 0.000 0.810 398 G N 0.958 109.694 108.800 -0.107 0.000 2.141 398 G HA2 -0.175 2.390 3.960 -2.325 0.000 0.242 398 G HA3 -0.175 2.390 3.960 -2.325 0.000 0.242 398 G C 0.193 174.818 174.900 -0.458 0.000 0.982 398 G CA -0.354 44.607 45.100 -0.231 0.000 0.662 398 G HN 0.639 nan 8.290 nan 0.000 0.527 399 H N -0.611 118.344 119.070 -0.190 0.000 2.927 399 H HA 0.748 3.909 4.556 -2.325 0.000 0.316 399 H C -0.177 175.000 175.328 -0.251 0.000 1.403 399 H CA -0.350 55.562 56.048 -0.227 0.000 1.288 399 H CB 1.815 31.384 29.762 -0.322 0.000 1.944 399 H HN 0.213 nan 8.280 nan 0.000 0.629 400 K N 0.195 120.552 120.400 -0.071 0.000 2.546 400 K HA 0.159 3.083 4.320 -2.325 0.000 0.264 400 K C -1.262 175.327 176.600 -0.018 0.000 0.937 400 K CA -0.587 55.626 56.287 -0.122 0.000 0.833 400 K CB 2.336 34.826 32.500 -0.016 0.000 1.378 400 K HN 0.367 nan 8.250 nan 0.000 0.432 401 W N 2.109 123.474 121.300 0.108 0.000 2.086 401 W HA 0.225 3.490 4.660 -2.325 0.000 0.355 401 W C 1.656 178.239 176.519 0.106 0.000 1.313 401 W CA -0.347 57.073 57.345 0.125 0.000 1.358 401 W CB 0.509 30.048 29.460 0.131 0.000 1.166 401 W HN 0.642 nan 8.180 nan 0.000 0.630 402 K N 0.009 120.642 120.400 0.388 0.000 2.062 402 K HA -0.122 2.803 4.320 -2.325 0.000 0.205 402 K C 0.374 177.099 176.600 0.208 0.000 1.051 402 K CA 1.453 57.883 56.287 0.238 0.000 0.941 402 K CB 0.197 32.817 32.500 0.200 0.000 0.719 402 K HN 0.549 nan 8.250 nan 0.000 0.440 403 E N -0.990 119.345 120.200 0.226 0.000 2.422 403 E HA 0.194 3.149 4.350 -2.325 0.000 0.280 403 E C -1.911 174.765 176.600 0.127 0.000 1.091 403 E CA -0.775 55.723 56.400 0.164 0.000 0.849 403 E CB 1.839 31.614 29.700 0.126 0.000 1.353 403 E HN -0.112 nan 8.360 nan 0.000 0.449 404 V N 2.222 122.171 119.914 0.059 0.000 2.577 404 V HA 0.614 3.338 4.120 -2.325 0.000 0.303 404 V C -0.395 175.583 176.094 -0.192 0.000 1.042 404 V CA -0.756 61.512 62.300 -0.054 0.000 0.872 404 V CB 1.497 33.309 31.823 -0.018 0.000 0.998 404 V HN 0.734 nan 8.190 nan 0.000 0.423 405 R N 2.295 122.634 120.500 -0.268 0.000 2.867 405 R HA 0.704 3.648 4.340 -2.325 0.000 0.268 405 R C -1.303 174.694 176.300 -0.505 0.000 1.014 405 R CA -0.875 55.010 56.100 -0.358 0.000 0.946 405 R CB 1.954 32.199 30.300 -0.092 0.000 1.208 405 R HN 0.683 nan 8.270 nan 0.000 0.477 406 H N 0.674 119.769 119.070 0.041 0.000 2.423 406 H HA 0.221 3.382 4.556 -2.326 0.000 0.237 406 H C -1.279 174.078 175.328 0.047 0.000 1.391 406 H CA -0.708 55.397 56.048 0.094 0.000 1.453 406 H CB 0.837 30.655 29.762 0.093 0.000 1.484 406 H HN 0.596 nan 8.280 nan 0.000 0.505 407 D N 1.701 122.132 120.400 0.050 0.000 2.473 407 D HA 0.013 3.257 4.640 -2.325 0.000 0.226 407 D C 0.800 176.913 176.300 -0.311 0.000 1.089 407 D CA -0.516 53.416 54.000 -0.114 0.000 0.883 407 D CB 0.267 40.983 40.800 -0.139 0.000 1.029 407 D HN 0.617 nan 8.370 nan 0.000 0.517 408 N N 2.232 120.543 118.700 -0.649 0.000 2.485 408 N HA -0.039 3.306 4.740 -2.325 0.000 0.199 408 N C 0.632 175.576 175.510 -0.943 0.000 1.236 408 N CA -0.149 51.997 53.050 -1.506 0.000 0.852 408 N CB 0.410 38.003 38.487 -1.490 0.000 1.018 408 N HN 0.060 nan 8.380 nan 0.000 0.457 409 K N 0.438 120.531 120.400 -0.512 0.000 2.354 409 K HA 0.093 3.018 4.320 -2.325 0.000 0.194 409 K C 0.863 177.321 176.600 -0.237 0.000 1.045 409 K CA 0.221 56.316 56.287 -0.319 0.000 1.026 409 K CB 0.618 33.001 32.500 -0.196 0.000 0.866 409 K HN 0.273 nan 8.250 nan 0.000 0.530 410 V N -0.997 118.769 119.914 -0.248 0.000 3.093 410 V HA 0.423 3.148 4.120 -2.325 0.000 0.320 410 V C 1.080 177.121 176.094 -0.089 0.000 1.093 410 V CA -0.513 61.681 62.300 -0.177 0.000 1.016 410 V CB 1.491 33.137 31.823 -0.294 0.000 1.096 410 V HN 0.158 nan 8.190 nan 0.000 0.452 411 T N -2.038 112.506 114.554 -0.016 0.000 3.054 411 T HA 0.191 3.146 4.350 -2.325 0.000 0.255 411 T C 0.433 175.182 174.700 0.081 0.000 1.035 411 T CA -0.163 61.999 62.100 0.104 0.000 0.941 411 T CB -0.119 68.802 68.868 0.088 0.000 1.026 411 T HN 0.905 nan 8.240 nan 0.000 0.533 412 W N 1.219 122.524 121.300 0.009 0.000 2.303 412 W HA 0.539 3.803 4.660 -2.326 0.000 0.334 412 W C -0.050 176.457 176.519 -0.020 0.000 1.197 412 W CA -1.315 56.019 57.345 -0.018 0.000 1.262 412 W CB 0.592 30.041 29.460 -0.018 0.000 1.153 412 W HN -0.050 nan 8.180 nan 0.000 0.596 413 L N 1.486 122.814 121.223 0.174 0.000 2.357 413 L HA 0.202 3.147 4.340 -2.325 0.000 0.211 413 L C 0.231 177.178 176.870 0.128 0.000 1.075 413 L CA 0.271 55.008 54.840 -0.171 0.000 0.830 413 L CB -0.434 41.161 42.059 -0.774 0.000 0.996 413 L HN 0.177 nan 8.230 nan 0.000 0.467 414 V N -0.610 119.529 119.914 0.376 0.000 3.049 414 V HA 0.618 3.343 4.120 -2.325 0.000 0.309 414 V C -0.696 175.567 176.094 0.281 0.000 1.148 414 V CA -0.507 62.003 62.300 0.350 0.000 0.990 414 V CB 2.242 34.159 31.823 0.157 0.000 1.039 414 V HN 0.334 nan 8.190 nan 0.000 0.430 415 S N 1.534 117.285 115.700 0.085 0.000 2.615 415 S HA 0.934 4.009 4.470 -2.325 0.000 0.269 415 S C -1.698 172.893 174.600 -0.014 0.000 1.161 415 S CA -0.709 57.290 58.200 -0.336 0.000 0.817 415 S CB 2.362 64.899 63.200 -1.104 0.000 1.131 415 S HN 1.850 nan 8.310 nan 0.000 0.467 416 W N -0.757 120.293 121.300 -0.416 0.000 3.057 416 W HA 0.660 3.925 4.660 -2.326 0.000 0.328 416 W C -2.002 174.349 176.519 -0.280 0.000 1.232 416 W CA -0.769 56.425 57.345 -0.251 0.000 1.187 416 W CB 0.447 29.819 29.460 -0.146 0.000 1.417 416 W HN 0.603 nan 8.180 nan 0.000 0.569 417 T N 3.036 117.591 114.554 0.002 0.000 2.744 417 T HA 0.171 3.126 4.350 -2.325 0.000 0.291 417 T C -0.289 174.425 174.700 0.023 0.000 0.957 417 T CA -0.386 61.642 62.100 -0.119 0.000 1.002 417 T CB 1.019 69.841 68.868 -0.077 0.000 0.919 417 T HN 0.472 nan 8.240 nan 0.000 0.468 418 E N 3.846 123.971 120.200 -0.124 0.000 2.360 418 E HA 0.004 2.958 4.350 -2.325 0.000 0.269 418 E C 0.831 177.407 176.600 -0.040 0.000 1.022 418 E CA -0.378 56.010 56.400 -0.020 0.000 0.887 418 E CB 0.570 30.193 29.700 -0.128 0.000 0.990 418 E HN 0.681 nan 8.360 nan 0.000 0.426 419 N N 5.536 124.229 118.700 -0.012 0.000 2.409 419 N HA -0.129 3.216 4.740 -2.325 0.000 0.179 419 N C 1.698 177.145 175.510 -0.105 0.000 1.032 419 N CA 0.680 53.703 53.050 -0.045 0.000 0.898 419 N CB -0.232 38.242 38.487 -0.022 0.000 0.971 419 N HN 0.544 nan 8.380 nan 0.000 0.441 420 I N 0.284 120.751 120.570 -0.171 0.000 2.439 420 I HA -0.113 2.662 4.170 -2.325 0.000 0.251 420 I C 1.605 177.557 176.117 -0.275 0.000 1.139 420 I CA 1.020 62.150 61.300 -0.282 0.000 1.438 420 I CB 0.020 37.720 38.000 -0.500 0.000 1.085 420 I HN 0.133 nan 8.210 nan 0.000 0.427 421 Q N -0.478 119.185 119.800 -0.229 0.000 2.113 421 Q HA 0.239 3.183 4.340 -2.325 0.000 0.225 421 Q C 1.076 177.008 176.000 -0.113 0.000 0.786 421 Q CA 0.504 56.210 55.803 -0.161 0.000 0.989 421 Q CB 1.654 30.299 28.738 -0.156 0.000 1.174 421 Q HN 0.460 nan 8.270 nan 0.000 0.470 422 G N 2.457 111.188 108.800 -0.115 0.000 2.168 422 G HA2 -0.326 2.239 3.960 -2.325 0.000 0.257 422 G HA3 -0.326 2.239 3.960 -2.325 0.000 0.257 422 G C 0.295 175.125 174.900 -0.117 0.000 0.997 422 G CA 0.683 45.725 45.100 -0.096 0.000 0.708 422 G HN 0.454 nan 8.290 nan 0.000 0.520 423 S N -0.954 114.656 115.700 -0.149 0.000 2.669 423 S HA 0.774 3.849 4.470 -2.325 0.000 0.270 423 S C 0.272 174.692 174.600 -0.300 0.000 1.225 423 S CA -0.850 57.242 58.200 -0.180 0.000 0.991 423 S CB 1.814 64.920 63.200 -0.157 0.000 0.987 423 S HN 0.566 nan 8.310 nan 0.000 0.552 424 I N 1.469 121.806 120.570 -0.388 0.000 2.353 424 I HA 0.389 3.164 4.170 -2.325 0.000 0.293 424 I C 0.111 175.615 176.117 -1.023 0.000 0.992 424 I CA -0.738 60.147 61.300 -0.692 0.000 1.268 424 I CB 1.105 38.676 38.000 -0.715 0.000 1.387 424 I HN 0.398 nan 8.210 nan 0.000 0.478 425 K N 5.847 125.456 120.400 -1.320 0.000 2.138 425 K HA 0.545 3.470 4.320 -2.325 0.000 0.263 425 K C -1.150 174.516 176.600 -1.556 0.000 0.965 425 K CA -0.630 54.800 56.287 -1.428 0.000 0.868 425 K CB 1.718 33.063 32.500 -1.925 0.000 1.083 425 K HN 0.326 nan 8.250 nan 0.000 0.443 426 Y N 0.498 120.390 120.300 -0.681 0.000 2.570 426 Y HA 0.512 3.667 4.550 -2.325 0.000 0.345 426 Y C 0.329 176.131 175.900 -0.162 0.000 1.014 426 Y CA -0.995 56.855 58.100 -0.416 0.000 1.063 426 Y CB 1.592 39.847 38.460 -0.341 0.000 1.272 426 Y HN 0.272 nan 8.280 nan 0.000 0.477 427 I N 3.245 123.921 120.570 0.177 0.000 2.355 427 I HA 0.401 3.176 4.170 -2.325 0.000 0.288 427 I C -0.581 175.616 176.117 0.134 0.000 0.999 427 I CA -0.114 61.273 61.300 0.145 0.000 1.163 427 I CB 0.823 38.905 38.000 0.136 0.000 1.316 427 I HN 0.560 nan 8.210 nan 0.000 0.454 428 M N 5.393 125.048 119.600 0.092 0.000 2.821 428 M HA 0.565 3.649 4.480 -2.325 0.000 0.294 428 M C -0.660 175.658 176.300 0.031 0.000 1.195 428 M CA -0.851 54.491 55.300 0.069 0.000 0.784 428 M CB 2.236 34.878 32.600 0.069 0.000 1.755 428 M HN 0.294 nan 8.290 nan 0.000 0.477 429 L N 0.745 121.981 121.223 0.022 0.000 2.421 429 L HA 0.314 3.259 4.340 -2.325 0.000 0.263 429 L C 0.124 177.000 176.870 0.011 0.000 1.122 429 L CA -0.742 54.104 54.840 0.009 0.000 0.804 429 L CB 0.463 42.531 42.059 0.015 0.000 1.150 429 L HN 0.625 nan 8.230 nan 0.000 0.457 430 N N 1.392 120.089 118.700 -0.005 0.000 2.344 430 N HA -0.009 3.335 4.740 -2.325 0.000 0.236 430 N C -1.863 173.655 175.510 0.013 0.000 1.279 430 N CA -0.743 52.301 53.050 -0.009 0.000 0.882 430 N CB 0.673 39.142 38.487 -0.030 0.000 1.110 430 N HN 0.246 nan 8.380 nan 0.000 0.436 431 P HA -0.091 nan 4.420 nan 0.000 0.218 431 P C 0.553 177.884 177.300 0.052 0.000 1.149 431 P CA 1.261 64.377 63.100 0.026 0.000 0.817 431 P CB 0.027 31.714 31.700 -0.022 0.000 0.785 432 S N -2.297 113.419 115.700 0.026 0.000 2.660 432 S HA 0.054 3.128 4.470 -2.325 0.000 0.228 432 S C 0.916 175.565 174.600 0.082 0.000 0.966 432 S CA -0.054 58.178 58.200 0.054 0.000 0.940 432 S CB -1.081 62.132 63.200 0.021 0.000 0.773 432 S HN -0.056 nan 8.310 nan 0.000 0.535 433 S N 2.072 117.818 115.700 0.077 0.000 2.585 433 S HA 0.222 3.296 4.470 -2.325 0.000 0.273 433 S C 1.336 175.998 174.600 0.102 0.000 1.339 433 S CA -0.739 57.511 58.200 0.083 0.000 1.028 433 S CB 1.008 64.249 63.200 0.068 0.000 0.906 433 S HN 0.525 nan 8.310 nan 0.000 0.528 434 R N 1.402 121.964 120.500 0.104 0.000 2.073 434 R HA -0.013 2.932 4.340 -2.325 0.000 0.229 434 R C 2.050 178.405 176.300 0.092 0.000 1.120 434 R CA 1.309 57.475 56.100 0.109 0.000 0.967 434 R CB -0.433 29.942 30.300 0.125 0.000 0.862 434 R HN 0.765 nan 8.270 nan 0.000 0.436 435 I N 1.125 121.750 120.570 0.092 0.000 2.226 435 I HA -0.273 2.502 4.170 -2.325 0.000 0.245 435 I C 1.998 178.151 176.117 0.059 0.000 1.100 435 I CA 1.410 62.757 61.300 0.079 0.000 1.374 435 I CB 0.017 38.076 38.000 0.097 0.000 1.057 435 I HN 0.099 nan 8.210 nan 0.000 0.413 436 K N 0.483 120.925 120.400 0.069 0.000 2.005 436 K HA 0.014 2.939 4.320 -2.325 0.000 0.206 436 K C 2.073 178.726 176.600 0.088 0.000 1.044 436 K CA 1.353 57.683 56.287 0.071 0.000 0.942 436 K CB -1.242 31.304 32.500 0.076 0.000 0.727 436 K HN 0.428 nan 8.250 nan 0.000 0.439 437 G N 1.791 110.659 108.800 0.114 0.000 2.505 437 G HA2 -0.351 2.214 3.960 -2.325 0.000 0.220 437 G HA3 -0.351 2.214 3.960 -2.325 0.000 0.220 437 G C 1.516 176.380 174.900 -0.060 0.000 1.145 437 G CA 1.430 46.602 45.100 0.120 0.000 0.761 437 G HN 0.541 nan 8.290 nan 0.000 0.571 438 E N 0.412 120.599 120.200 -0.022 0.000 2.118 438 E HA -0.172 2.783 4.350 -2.325 0.000 0.195 438 E C 2.387 178.935 176.600 -0.086 0.000 0.992 438 E CA 1.268 57.638 56.400 -0.049 0.000 0.804 438 E CB -0.128 29.556 29.700 -0.028 0.000 0.741 438 E HN 0.471 nan 8.360 nan 0.000 0.458 439 K N 0.253 120.632 120.400 -0.036 0.000 2.097 439 K HA -0.146 2.779 4.320 -2.325 0.000 0.205 439 K C 1.963 178.560 176.600 -0.004 0.000 1.050 439 K CA 1.405 57.671 56.287 -0.035 0.000 0.938 439 K CB -0.095 32.401 32.500 -0.007 0.000 0.718 439 K HN 0.092 nan 8.250 nan 0.000 0.442 440 D N 0.056 120.497 120.400 0.070 0.000 2.117 440 D HA -0.187 3.057 4.640 -2.325 0.000 0.197 440 D C 1.500 177.954 176.300 0.257 0.000 0.987 440 D CA 0.751 54.873 54.000 0.204 0.000 0.829 440 D CB -0.038 41.027 40.800 0.442 0.000 0.961 440 D HN 0.237 nan 8.370 nan 0.000 0.460 441 W N 1.885 122.984 121.300 -0.336 0.000 2.333 441 W HA -0.152 3.115 4.660 -2.321 0.000 0.316 441 W C 2.137 178.571 176.519 -0.143 0.000 1.215 441 W CA 1.589 58.578 57.345 -0.593 0.000 1.278 441 W CB -1.175 27.674 29.460 -1.018 0.000 1.154 441 W HN 0.086 nan 8.180 nan 0.000 0.486 442 Q N 0.655 120.388 119.800 -0.111 0.000 2.096 442 Q HA -0.283 2.662 4.340 -2.325 0.000 0.204 442 Q C 2.439 178.426 176.000 -0.021 0.000 0.982 442 Q CA 2.425 58.125 55.803 -0.171 0.000 0.850 442 Q CB -0.449 28.162 28.738 -0.211 0.000 0.901 442 Q HN 0.331 nan 8.270 nan 0.000 0.422 443 K N -0.576 119.816 120.400 -0.014 0.000 2.032 443 K HA -0.214 2.711 4.320 -2.325 0.000 0.209 443 K C 1.845 178.408 176.600 -0.063 0.000 1.048 443 K CA 1.788 58.022 56.287 -0.089 0.000 0.927 443 K CB -0.217 32.154 32.500 -0.215 0.000 0.712 443 K HN 0.270 nan 8.250 nan 0.000 0.441 444 Y N 1.260 121.711 120.300 0.253 0.000 2.293 444 Y HA -0.118 3.042 4.550 -2.317 0.000 0.291 444 Y C 2.382 178.460 175.900 0.296 0.000 1.137 444 Y CA 0.896 59.203 58.100 0.345 0.000 1.202 444 Y CB -0.093 38.633 38.460 0.442 0.000 0.990 444 Y HN 0.128 nan 8.280 nan 0.000 0.537 445 E N -0.250 120.159 120.200 0.348 0.000 2.058 445 E HA -0.164 2.791 4.350 -2.325 0.000 0.194 445 E C 2.211 178.865 176.600 0.090 0.000 0.997 445 E CA 1.821 58.343 56.400 0.204 0.000 0.801 445 E CB -0.739 29.032 29.700 0.118 0.000 0.746 445 E HN 0.392 nan 8.360 nan 0.000 0.450 446 T N 1.280 115.871 114.554 0.062 0.000 2.759 446 T HA -0.159 2.796 4.350 -2.325 0.000 0.269 446 T C 1.884 176.603 174.700 0.030 0.000 1.042 446 T CA 1.640 63.748 62.100 0.015 0.000 1.140 446 T CB -0.222 68.645 68.868 -0.001 0.000 0.864 446 T HN 0.294 nan 8.240 nan 0.000 0.455 447 A N 1.511 124.406 122.820 0.124 0.000 1.930 447 A HA -0.050 2.875 4.320 -2.325 0.000 0.217 447 A C 2.376 180.044 177.584 0.140 0.000 1.175 447 A CA 1.161 53.334 52.037 0.225 0.000 0.627 447 A CB -0.429 18.853 19.000 0.470 0.000 0.815 447 A HN 0.395 nan 8.150 nan 0.000 0.443 448 R N -0.654 119.813 120.500 -0.055 0.000 2.096 448 R HA -0.079 2.866 4.340 -2.325 0.000 0.235 448 R C 2.379 178.554 176.300 -0.209 0.000 1.127 448 R CA 1.511 57.360 56.100 -0.418 0.000 0.968 448 R CB -0.255 29.815 30.300 -0.383 0.000 0.861 448 R HN 0.479 nan 8.270 nan 0.000 0.440 449 R N 0.305 120.737 120.500 -0.115 0.000 2.115 449 R HA -0.108 2.837 4.340 -2.325 0.000 0.230 449 R C 2.209 178.420 176.300 -0.148 0.000 1.111 449 R CA 0.845 56.879 56.100 -0.109 0.000 0.976 449 R CB -0.361 29.892 30.300 -0.078 0.000 0.870 449 R HN 0.109 nan 8.270 nan 0.000 0.445 450 L N 1.846 122.961 121.223 -0.181 0.000 2.046 450 L HA -0.189 2.756 4.340 -2.325 0.000 0.208 450 L C 2.126 178.749 176.870 -0.412 0.000 1.077 450 L CA 1.861 56.498 54.840 -0.340 0.000 0.747 450 L CB -0.602 41.161 42.059 -0.492 0.000 0.896 450 L HN 0.013 nan 8.230 nan 0.000 0.432 451 K N -0.114 120.116 120.400 -0.283 0.000 2.077 451 K HA -0.297 2.627 4.320 -2.325 0.000 0.213 451 K C 2.070 178.608 176.600 -0.103 0.000 1.051 451 K CA 2.453 58.683 56.287 -0.096 0.000 0.929 451 K CB -0.123 32.435 32.500 0.097 0.000 0.715 451 K HN 0.461 nan 8.250 nan 0.000 0.451 452 K N -0.240 120.094 120.400 -0.111 0.000 2.025 452 K HA -0.112 2.813 4.320 -2.325 0.000 0.207 452 K C 2.218 178.759 176.600 -0.098 0.000 1.049 452 K CA 1.632 57.868 56.287 -0.085 0.000 0.933 452 K CB -0.150 32.301 32.500 -0.081 0.000 0.714 452 K HN 0.251 nan 8.250 nan 0.000 0.438 453 C N 0.985 120.206 119.300 -0.131 0.000 2.562 453 C HA 0.065 3.129 4.460 -2.325 0.000 0.266 453 C C 2.492 177.399 174.990 -0.139 0.000 1.382 453 C CA -0.207 58.738 59.018 -0.122 0.000 1.742 453 C CB -0.722 26.946 27.740 -0.120 0.000 1.812 453 C HN 0.216 nan 8.230 nan 0.000 0.559 454 V N 1.655 121.448 119.914 -0.201 0.000 2.392 454 V HA -0.224 2.501 4.120 -2.325 0.000 0.249 454 V C 2.056 178.100 176.094 -0.083 0.000 1.059 454 V CA 2.241 64.424 62.300 -0.195 0.000 1.051 454 V CB -0.598 31.031 31.823 -0.324 0.000 0.658 454 V HN 0.448 nan 8.190 nan 0.000 0.455 455 D N -0.026 120.333 120.400 -0.069 0.000 2.084 455 D HA -0.166 3.079 4.640 -2.325 0.000 0.194 455 D C 2.207 178.454 176.300 -0.088 0.000 0.990 455 D CA 1.365 55.331 54.000 -0.057 0.000 0.826 455 D CB -0.329 40.448 40.800 -0.037 0.000 0.971 455 D HN 0.359 nan 8.370 nan 0.000 0.453 456 K N 0.807 121.158 120.400 -0.082 0.000 2.032 456 K HA -0.152 2.773 4.320 -2.325 0.000 0.209 456 K C 2.136 178.676 176.600 -0.100 0.000 1.048 456 K CA 1.016 57.252 56.287 -0.085 0.000 0.927 456 K CB -0.324 32.134 32.500 -0.070 0.000 0.712 456 K HN 0.183 nan 8.250 nan 0.000 0.441 457 I N 0.700 121.224 120.570 -0.076 0.000 2.226 457 I HA -0.264 2.511 4.170 -2.325 0.000 0.245 457 I C 2.583 178.610 176.117 -0.150 0.000 1.100 457 I CA 1.253 62.538 61.300 -0.025 0.000 1.374 457 I CB -0.275 37.775 38.000 0.082 0.000 1.057 457 I HN 0.187 nan 8.210 nan 0.000 0.413 458 R N 0.728 121.082 120.500 -0.243 0.000 2.120 458 R HA -0.101 2.844 4.340 -2.325 0.000 0.234 458 R C 1.998 177.820 176.300 -0.796 0.000 1.123 458 R CA 1.202 56.903 56.100 -0.665 0.000 0.975 458 R CB -0.350 29.789 30.300 -0.268 0.000 0.866 458 R HN 0.448 nan 8.270 nan 0.000 0.446 459 N N 0.612 119.056 118.700 -0.426 0.000 2.331 459 N HA -0.165 3.180 4.740 -2.325 0.000 0.180 459 N C 1.690 176.996 175.510 -0.339 0.000 1.019 459 N CA 0.917 53.760 53.050 -0.345 0.000 0.881 459 N CB 0.038 38.407 38.487 -0.196 0.000 0.972 459 N HN 0.403 nan 8.380 nan 0.000 0.435 460 Q N 0.423 120.050 119.800 -0.289 0.000 2.033 460 Q HA -0.134 2.810 4.340 -2.325 0.000 0.196 460 Q C 2.008 177.891 176.000 -0.194 0.000 0.970 460 Q CA 0.954 56.654 55.803 -0.173 0.000 0.828 460 Q CB -0.130 28.574 28.738 -0.056 0.000 0.895 460 Q HN 0.497 nan 8.270 nan 0.000 0.440 461 Y N -0.619 119.549 120.300 -0.220 0.000 2.421 461 Y HA 0.069 3.223 4.550 -2.327 0.000 0.292 461 Y C 1.686 177.044 175.900 -0.905 0.000 1.136 461 Y CA 0.722 58.620 58.100 -0.336 0.000 1.255 461 Y CB -0.430 37.929 38.460 -0.168 0.000 0.991 461 Y HN -0.041 nan 8.280 nan 0.000 0.552 462 R N 0.394 120.213 120.500 -1.136 0.000 2.235 462 R HA -0.040 2.905 4.340 -2.325 0.000 0.213 462 R C 2.339 178.247 176.300 -0.653 0.000 1.059 462 R CA 1.108 56.350 56.100 -1.430 0.000 0.997 462 R CB -0.093 29.568 30.300 -1.064 0.000 0.884 462 R HN 0.713 nan 8.270 nan 0.000 0.462 463 E N 0.859 120.816 120.200 -0.406 0.000 2.166 463 E HA -0.083 2.872 4.350 -2.325 0.000 0.192 463 E C 1.306 177.863 176.600 -0.072 0.000 0.967 463 E CA 0.933 57.229 56.400 -0.173 0.000 0.840 463 E CB -0.245 29.376 29.700 -0.132 0.000 0.795 463 E HN 0.243 nan 8.360 nan 0.000 0.470 464 D N -0.295 120.057 120.400 -0.081 0.000 2.309 464 D HA -0.110 3.135 4.640 -2.325 0.000 0.212 464 D C 1.084 177.497 176.300 0.189 0.000 0.968 464 D CA 0.425 54.448 54.000 0.039 0.000 0.882 464 D CB -0.303 40.526 40.800 0.048 0.000 0.918 464 D HN 0.607 nan 8.370 nan 0.000 0.503 465 W N 0.900 122.222 121.300 0.037 0.000 2.721 465 W HA 0.092 3.356 4.660 -2.327 0.000 0.245 465 W C 1.528 178.049 176.519 0.002 0.000 1.276 465 W CA 0.545 57.899 57.345 0.015 0.000 1.342 465 W CB -0.749 28.696 29.460 -0.024 0.000 1.135 465 W HN 0.029 nan 8.180 nan 0.000 0.654 466 K N -0.211 120.309 120.400 0.199 0.000 2.934 466 K HA 0.376 3.301 4.320 -2.325 0.000 0.210 466 K C 0.094 176.743 176.600 0.082 0.000 1.122 466 K CA 0.068 56.425 56.287 0.116 0.000 1.033 466 K CB 0.123 32.675 32.500 0.086 0.000 0.779 466 K HN -0.065 nan 8.250 nan 0.000 0.459 467 S N 0.051 115.807 115.700 0.094 0.000 2.646 467 S HA 0.542 3.617 4.470 -2.325 0.000 0.276 467 S C 1.053 175.689 174.600 0.061 0.000 1.222 467 S CA 0.529 58.769 58.200 0.066 0.000 1.014 467 S CB 1.230 64.466 63.200 0.060 0.000 0.991 467 S HN 0.723 nan 8.310 nan 0.000 0.533 468 K N 1.767 122.192 120.400 0.042 0.000 2.708 468 K HA 0.368 3.293 4.320 -2.325 0.000 0.219 468 K C 0.073 176.693 176.600 0.034 0.000 1.068 468 K CA -0.074 56.235 56.287 0.036 0.000 1.212 468 K CB -0.632 31.883 32.500 0.025 0.000 0.978 468 K HN 0.747 nan 8.250 nan 0.000 0.475 469 E N -0.045 120.181 120.200 0.044 0.000 2.649 469 E HA 0.178 3.133 4.350 -2.325 0.000 0.310 469 E C 0.448 177.080 176.600 0.054 0.000 1.036 469 E CA -0.201 56.219 56.400 0.033 0.000 0.772 469 E CB 1.080 30.786 29.700 0.010 0.000 1.513 469 E HN 0.371 nan 8.360 nan 0.000 0.384 470 M N 2.397 122.042 119.600 0.075 0.000 2.146 470 M HA -0.331 2.754 4.480 -2.325 0.000 0.256 470 M C 2.297 178.609 176.300 0.021 0.000 1.075 470 M CA 2.730 58.105 55.300 0.124 0.000 1.082 470 M CB -0.127 32.539 32.600 0.109 0.000 1.355 470 M HN 0.454 nan 8.290 nan 0.000 0.402 471 K N -0.360 120.025 120.400 -0.025 0.000 1.987 471 K HA -0.165 2.760 4.320 -2.325 0.000 0.216 471 K C 1.576 178.135 176.600 -0.068 0.000 1.051 471 K CA 2.359 58.604 56.287 -0.069 0.000 0.942 471 K CB -1.896 30.569 32.500 -0.059 0.000 0.722 471 K HN 0.398 nan 8.250 nan 0.000 0.444 472 V N 1.371 121.259 119.914 -0.043 0.000 2.380 472 V HA -0.314 2.411 4.120 -2.325 0.000 0.251 472 V C 2.665 178.774 176.094 0.026 0.000 1.063 472 V CA 2.353 64.624 62.300 -0.049 0.000 1.055 472 V CB -0.614 31.197 31.823 -0.020 0.000 0.657 472 V HN 0.547 nan 8.190 nan 0.000 0.455 473 R N -0.855 119.707 120.500 0.103 0.000 2.119 473 R HA -0.060 2.885 4.340 -2.325 0.000 0.222 473 R C 2.392 178.840 176.300 0.247 0.000 1.088 473 R CA 0.904 57.158 56.100 0.257 0.000 0.984 473 R CB -0.209 30.310 30.300 0.366 0.000 0.884 473 R HN 0.614 nan 8.270 nan 0.000 0.447 474 Q N 0.647 120.434 119.800 -0.022 0.000 2.046 474 Q HA -0.181 2.763 4.340 -2.325 0.000 0.200 474 Q C 2.200 178.059 176.000 -0.235 0.000 0.975 474 Q CA 1.755 57.415 55.803 -0.238 0.000 0.836 474 Q CB -0.123 28.402 28.738 -0.355 0.000 0.896 474 Q HN 0.382 nan 8.270 nan 0.000 0.428 475 R N 0.458 120.836 120.500 -0.204 0.000 2.075 475 R HA -0.003 2.942 4.340 -2.325 0.000 0.232 475 R C 2.199 178.378 176.300 -0.202 0.000 1.126 475 R CA 1.265 57.212 56.100 -0.255 0.000 0.963 475 R CB -0.610 29.566 30.300 -0.208 0.000 0.858 475 R HN 0.105 nan 8.270 nan 0.000 0.435 476 A N 1.417 124.215 122.820 -0.037 0.000 1.908 476 A HA -0.089 2.836 4.320 -2.325 0.000 0.218 476 A C 2.422 180.096 177.584 0.151 0.000 1.181 476 A CA 1.737 53.839 52.037 0.108 0.000 0.627 476 A CB -0.631 18.571 19.000 0.338 0.000 0.818 476 A HN 0.195 nan 8.150 nan 0.000 0.445 477 V N -0.289 119.675 119.914 0.084 0.000 2.343 477 V HA -0.230 2.495 4.120 -2.325 0.000 0.247 477 V C 3.052 178.855 176.094 -0.485 0.000 1.051 477 V CA 1.923 64.137 62.300 -0.144 0.000 1.036 477 V CB -1.188 30.688 31.823 0.087 0.000 0.654 477 V HN 0.623 nan 8.190 nan 0.000 0.451 478 A N -0.240 122.208 122.820 -0.620 0.000 1.933 478 A HA -0.182 2.743 4.320 -2.325 0.000 0.218 478 A C 2.146 179.466 177.584 -0.440 0.000 1.175 478 A CA 1.916 53.525 52.037 -0.713 0.000 0.628 478 A CB -0.562 17.827 19.000 -1.019 0.000 0.814 478 A HN 0.432 nan 8.150 nan 0.000 0.444 479 L N -1.391 119.566 121.223 -0.444 0.000 2.083 479 L HA -0.135 2.810 4.340 -2.325 0.000 0.209 479 L C 2.221 178.753 176.870 -0.562 0.000 1.083 479 L CA 2.211 56.727 54.840 -0.539 0.000 0.752 479 L CB -1.212 40.515 42.059 -0.554 0.000 0.899 479 L HN 0.546 nan 8.230 nan 0.000 0.433 480 Y N -0.285 119.619 120.300 -0.659 0.000 2.070 480 Y HA -0.312 2.843 4.550 -2.324 0.000 0.280 480 Y C 2.310 178.233 175.900 0.038 0.000 1.148 480 Y CA 1.930 59.867 58.100 -0.272 0.000 1.125 480 Y CB -0.849 37.620 38.460 0.016 0.000 0.975 480 Y HN 0.195 nan 8.280 nan 0.000 0.492 481 F N 0.103 119.979 119.950 -0.123 0.000 2.126 481 F HA -0.243 2.888 4.527 -2.326 0.000 0.299 481 F C 2.547 178.217 175.800 -0.215 0.000 1.096 481 F CA 1.200 59.071 58.000 -0.216 0.000 1.255 481 F CB -1.424 37.565 39.000 -0.018 0.000 0.997 481 F HN 0.112 nan 8.300 nan 0.000 0.479 482 I N -0.136 120.414 120.570 -0.033 0.000 2.127 482 I HA -0.322 2.453 4.170 -2.325 0.000 0.241 482 I C 2.392 178.467 176.117 -0.070 0.000 1.075 482 I CA 1.940 63.164 61.300 -0.128 0.000 1.334 482 I CB -0.463 37.359 38.000 -0.297 0.000 1.040 482 I HN 0.075 nan 8.210 nan 0.000 0.405 483 D N 1.253 121.587 120.400 -0.110 0.000 2.078 483 D HA -0.210 3.035 4.640 -2.325 0.000 0.193 483 D C 2.286 178.732 176.300 0.245 0.000 0.990 483 D CA 2.622 56.764 54.000 0.235 0.000 0.827 483 D CB -0.040 40.978 40.800 0.363 0.000 0.975 483 D HN 0.168 nan 8.370 nan 0.000 0.451 484 K N 0.333 120.804 120.400 0.117 0.000 2.025 484 K HA 0.030 2.955 4.320 -2.325 0.000 0.207 484 K C 2.422 179.043 176.600 0.035 0.000 1.049 484 K CA 1.640 57.963 56.287 0.061 0.000 0.933 484 K CB -1.108 31.288 32.500 -0.174 0.000 0.714 484 K HN 0.372 nan 8.250 nan 0.000 0.438 485 L N -1.251 119.959 121.223 -0.021 0.000 2.616 485 L HA 0.384 3.328 4.340 -2.325 0.000 0.229 485 L C 1.447 178.297 176.870 -0.034 0.000 1.110 485 L CA 0.382 55.197 54.840 -0.042 0.000 0.884 485 L CB 0.240 42.195 42.059 -0.174 0.000 1.115 485 L HN 0.488 nan 8.230 nan 0.000 0.481 486 A N 0.599 123.423 122.820 0.006 0.000 2.872 486 A HA -0.204 2.721 4.320 -2.325 0.000 0.273 486 A C 0.464 178.017 177.584 -0.052 0.000 1.442 486 A CA 0.472 52.523 52.037 0.024 0.000 0.801 486 A CB -2.439 16.594 19.000 0.056 0.000 1.031 486 A HN 0.326 nan 8.150 nan 0.000 0.582 487 L N -0.688 120.460 121.223 -0.126 0.000 2.467 487 L HA 0.241 3.186 4.340 -2.325 0.000 0.270 487 L C 1.432 178.250 176.870 -0.085 0.000 1.205 487 L CA -0.124 54.610 54.840 -0.177 0.000 0.828 487 L CB 0.241 42.178 42.059 -0.203 0.000 1.101 487 L HN 0.481 nan 8.230 nan 0.000 0.479 488 R N 0.614 121.075 120.500 -0.064 0.000 2.582 488 R HA 0.214 3.159 4.340 -2.325 0.000 0.271 488 R C 1.122 177.393 176.300 -0.048 0.000 1.078 488 R CA 0.175 56.256 56.100 -0.031 0.000 1.127 488 R CB 0.908 31.204 30.300 -0.007 0.000 1.038 488 R HN 0.827 nan 8.270 nan 0.000 0.500 489 A N 1.988 124.785 122.820 -0.039 0.000 1.903 489 A HA -0.128 2.797 4.320 -2.325 0.000 0.219 489 A C 1.173 178.722 177.584 -0.057 0.000 1.191 489 A CA 1.859 53.862 52.037 -0.056 0.000 0.638 489 A CB -0.997 17.981 19.000 -0.038 0.000 0.823 489 A HN 1.014 nan 8.150 nan 0.000 0.451 490 G N -0.482 108.294 108.800 -0.039 0.000 2.643 490 G HA2 -0.182 2.383 3.960 -2.325 0.000 0.280 490 G HA3 -0.182 2.383 3.960 -2.325 0.000 0.280 490 G C -0.465 174.419 174.900 -0.028 0.000 1.120 490 G CA -0.020 45.056 45.100 -0.040 0.000 1.165 490 G HN 0.602 nan 8.290 nan 0.000 0.540 491 N N 0.432 119.122 118.700 -0.016 0.000 2.518 491 N HA 0.192 3.537 4.740 -2.325 0.000 0.266 491 N C 0.575 176.082 175.510 -0.005 0.000 1.196 491 N CA -0.032 53.012 53.050 -0.010 0.000 0.947 491 N CB 1.115 39.600 38.487 -0.004 0.000 1.098 491 N HN 0.745 nan 8.380 nan 0.000 0.450 492 E N 1.838 122.035 120.200 -0.004 0.000 2.414 492 E HA -0.009 2.946 4.350 -2.325 0.000 0.263 492 E C -0.708 175.893 176.600 0.002 0.000 1.000 492 E CA 0.242 56.642 56.400 -0.000 0.000 0.914 492 E CB 0.585 30.284 29.700 -0.001 0.000 0.948 492 E HN 0.294 nan 8.360 nan 0.000 0.444 493 K N 3.114 123.516 120.400 0.004 0.000 2.208 493 K HA 0.160 3.085 4.320 -2.325 0.000 0.247 493 K C -0.813 175.787 176.600 -0.001 0.000 0.953 493 K CA -0.925 55.363 56.287 0.003 0.000 0.837 493 K CB 1.421 33.924 32.500 0.004 0.000 1.131 493 K HN 0.419 nan 8.250 nan 0.000 0.431 494 E N 2.457 122.655 120.200 -0.004 0.000 2.341 494 E HA -0.063 2.892 4.350 -2.325 0.000 0.256 494 E C -0.999 175.595 176.600 -0.010 0.000 1.125 494 E CA 0.149 56.545 56.400 -0.007 0.000 0.939 494 E CB 0.013 29.709 29.700 -0.007 0.000 0.991 494 E HN 0.238 nan 8.360 nan 0.000 0.458 495 E N 3.651 123.849 120.200 -0.003 0.000 2.311 495 E HA 0.189 3.143 4.350 -2.325 0.000 0.247 495 E C 1.024 177.624 176.600 -0.001 0.000 1.215 495 E CA 0.751 57.151 56.400 0.000 0.000 0.957 495 E CB -0.030 29.673 29.700 0.005 0.000 1.020 495 E HN 0.822 nan 8.360 nan 0.000 0.461 496 G N 2.999 111.796 108.800 -0.005 0.000 2.218 496 G HA2 -0.258 2.307 3.960 -2.325 0.000 0.216 496 G HA3 -0.258 2.307 3.960 -2.325 0.000 0.216 496 G C 0.687 175.584 174.900 -0.005 0.000 0.994 496 G CA -0.130 44.970 45.100 0.000 0.000 0.637 496 G HN 0.506 nan 8.290 nan 0.000 0.505 497 E N 0.226 120.413 120.200 -0.022 0.000 2.539 497 E HA 0.154 3.109 4.350 -2.325 0.000 0.215 497 E C 1.023 177.575 176.600 -0.081 0.000 0.965 497 E CA 1.101 57.490 56.400 -0.018 0.000 1.019 497 E CB 1.239 30.937 29.700 -0.005 0.000 1.059 497 E HN 0.685 nan 8.360 nan 0.000 0.496 498 T N -2.113 112.346 114.554 -0.159 0.000 2.831 498 T HA 0.702 3.657 4.350 -2.325 0.000 0.287 498 T C -0.468 174.032 174.700 -0.333 0.000 1.070 498 T CA -0.947 60.934 62.100 -0.366 0.000 1.010 498 T CB 2.003 70.783 68.868 -0.147 0.000 1.264 498 T HN -0.023 nan 8.240 nan 0.000 0.532 499 A N 0.975 123.590 122.820 -0.342 0.000 2.289 499 A HA 0.516 3.440 4.320 -2.325 0.000 0.298 499 A C -0.011 177.559 177.584 -0.025 0.000 1.208 499 A CA -0.476 51.493 52.037 -0.112 0.000 0.845 499 A CB -0.178 18.819 19.000 -0.005 0.000 1.125 499 A HN 0.839 nan 8.150 nan 0.000 0.517 500 D N 3.062 123.468 120.400 0.009 0.000 2.357 500 D HA 0.272 3.517 4.640 -2.325 0.000 0.265 500 D C 0.396 176.730 176.300 0.057 0.000 1.334 500 D CA 0.795 54.817 54.000 0.036 0.000 0.984 500 D CB 0.045 40.879 40.800 0.056 0.000 1.077 500 D HN 0.568 nan 8.370 nan 0.000 0.514 501 T N 0.174 114.758 114.554 0.049 0.000 2.916 501 T HA 0.707 3.662 4.350 -2.325 0.000 0.292 501 T C 0.046 174.766 174.700 0.033 0.000 1.055 501 T CA -0.843 61.298 62.100 0.069 0.000 1.009 501 T CB 1.558 70.475 68.868 0.082 0.000 1.118 501 T HN 0.204 nan 8.240 nan 0.000 0.497 502 V N -1.698 118.230 119.914 0.024 0.000 3.141 502 V HA 1.065 3.789 4.120 -2.325 0.000 0.312 502 V C 0.053 176.080 176.094 -0.113 0.000 1.157 502 V CA -0.593 61.644 62.300 -0.105 0.000 1.041 502 V CB 1.447 33.087 31.823 -0.306 0.000 1.071 502 V HN 1.405 nan 8.190 nan 0.000 0.441 503 G N -1.625 107.077 108.800 -0.164 0.000 3.015 503 G HA2 0.466 3.031 3.960 -2.325 0.000 0.281 503 G HA3 0.466 3.031 3.960 -2.325 0.000 0.281 503 G C 0.517 175.310 174.900 -0.178 0.000 1.386 503 G CA 0.080 45.099 45.100 -0.135 0.000 0.959 503 G HN 1.197 nan 8.290 nan 0.000 0.522 504 C N -0.699 118.533 119.300 -0.113 0.000 2.328 504 C HA -0.210 2.855 4.460 -2.325 0.000 0.276 504 C C 3.027 178.033 174.990 0.026 0.000 1.173 504 C CA 1.912 60.910 59.018 -0.033 0.000 1.774 504 C CB -1.058 26.651 27.740 -0.051 0.000 2.009 504 C HN 0.663 nan 8.230 nan 0.000 0.436 505 C N 1.246 120.516 119.300 -0.051 0.000 2.410 505 C HA -0.052 3.013 4.460 -2.325 0.000 0.281 505 C C 2.728 177.761 174.990 0.072 0.000 1.318 505 C CA 1.681 60.681 59.018 -0.031 0.000 1.776 505 C CB -1.566 26.130 27.740 -0.073 0.000 1.942 505 C HN 0.901 nan 8.230 nan 0.000 0.508 506 S N -0.618 115.097 115.700 0.026 0.000 2.577 506 S HA 0.282 3.356 4.470 -2.325 0.000 0.219 506 S C 0.286 174.898 174.600 0.019 0.000 0.962 506 S CA -0.199 58.013 58.200 0.021 0.000 0.921 506 S CB -0.486 62.705 63.200 -0.016 0.000 0.789 506 S HN 0.559 nan 8.310 nan 0.000 0.497 507 L N 2.277 123.521 121.223 0.035 0.000 2.529 507 L HA 0.150 3.095 4.340 -2.325 0.000 0.287 507 L C 0.847 177.781 176.870 0.106 0.000 1.241 507 L CA 0.307 55.155 54.840 0.014 0.000 0.857 507 L CB 0.253 42.352 42.059 0.065 0.000 1.113 507 L HN 0.250 nan 8.230 nan 0.000 0.504 508 R N 1.481 122.165 120.500 0.306 0.000 2.732 508 R HA 0.281 3.225 4.340 -2.325 0.000 0.278 508 R C 0.939 177.163 176.300 -0.127 0.000 0.976 508 R CA -0.922 55.199 56.100 0.035 0.000 0.963 508 R CB 1.754 32.034 30.300 -0.034 0.000 1.150 508 R HN 0.367 nan 8.270 nan 0.000 0.478 509 V N 2.099 121.916 119.914 -0.161 0.000 2.313 509 V HA -0.355 2.370 4.120 -2.325 0.000 0.253 509 V C 2.109 178.084 176.094 -0.199 0.000 1.070 509 V CA 2.488 64.686 62.300 -0.169 0.000 1.057 509 V CB -0.692 31.048 31.823 -0.137 0.000 0.653 509 V HN 0.863 nan 8.190 nan 0.000 0.450 510 E N -0.549 119.477 120.200 -0.289 0.000 2.333 510 E HA -0.253 2.702 4.350 -2.325 0.000 0.198 510 E C 1.611 178.041 176.600 -0.283 0.000 1.007 510 E CA 1.770 57.990 56.400 -0.299 0.000 0.845 510 E CB -0.479 29.018 29.700 -0.338 0.000 0.766 510 E HN 0.835 nan 8.360 nan 0.000 0.507 511 H N -0.092 118.991 119.070 0.022 0.000 2.548 511 H HA 0.207 3.368 4.556 -2.325 0.000 0.265 511 H C 0.166 175.536 175.328 0.071 0.000 0.969 511 H CA -0.244 55.869 56.048 0.108 0.000 1.155 511 H CB 0.477 30.315 29.762 0.126 0.000 1.394 511 H HN 0.080 nan 8.280 nan 0.000 0.570 512 I N 1.150 121.720 120.570 -0.000 0.000 2.530 512 I HA 0.261 3.036 4.170 -2.325 0.000 0.297 512 I C -0.466 175.555 176.117 -0.160 0.000 1.011 512 I CA -0.768 60.440 61.300 -0.152 0.000 1.107 512 I CB 1.761 39.612 38.000 -0.249 0.000 1.285 512 I HN 0.183 nan 8.210 nan 0.000 0.436 513 N N 4.935 123.519 118.700 -0.195 0.000 2.519 513 N HA 0.348 3.693 4.740 -2.325 0.000 0.291 513 N C -1.285 174.043 175.510 -0.304 0.000 1.107 513 N CA -0.522 52.401 53.050 -0.213 0.000 0.904 513 N CB 2.498 40.922 38.487 -0.105 0.000 1.500 513 N HN 0.222 nan 8.380 nan 0.000 0.510 514 L N 2.423 123.425 121.223 -0.368 0.000 2.375 514 L HA 0.380 3.324 4.340 -2.325 0.000 0.271 514 L C 0.264 176.964 176.870 -0.282 0.000 1.107 514 L CA -0.057 54.614 54.840 -0.281 0.000 0.806 514 L CB 0.198 41.955 42.059 -0.503 0.000 1.146 514 L HN 0.390 nan 8.230 nan 0.000 0.447 515 H N 3.293 122.577 119.070 0.357 0.000 3.092 515 H HA 0.217 3.377 4.556 -2.326 0.000 0.308 515 H C -1.848 173.571 175.328 0.152 0.000 1.047 515 H CA -1.424 54.753 56.048 0.216 0.000 1.466 515 H CB 1.741 31.568 29.762 0.108 0.000 1.597 515 H HN 0.343 nan 8.280 nan 0.000 0.512 516 P HA -0.167 nan 4.420 nan 0.000 0.217 516 P C 0.479 177.555 177.300 -0.374 0.000 1.151 516 P CA 1.739 64.662 63.100 -0.295 0.000 0.849 516 P CB 0.617 32.230 31.700 -0.144 0.000 0.787 517 E N -1.276 118.841 120.200 -0.138 0.000 2.343 517 E HA 0.693 3.648 4.350 -2.325 0.000 0.278 517 E C -1.644 174.934 176.600 -0.037 0.000 0.910 517 E CA -0.714 55.606 56.400 -0.133 0.000 0.757 517 E CB 1.298 30.915 29.700 -0.138 0.000 1.218 517 E HN 0.015 nan 8.360 nan 0.000 0.435 518 L N 0.904 122.103 121.223 -0.041 0.000 2.641 518 L HA 0.562 3.507 4.340 -2.325 0.000 0.261 518 L C 0.392 177.239 176.870 -0.039 0.000 0.926 518 L CA 1.403 56.214 54.840 -0.048 0.000 0.917 518 L CB 1.873 43.883 42.059 -0.082 0.000 1.361 518 L HN 1.484 nan 8.230 nan 0.000 0.417 519 D N 2.496 122.870 120.400 -0.044 0.000 2.686 519 D HA 0.197 3.442 4.640 -2.325 0.000 0.235 519 D C 1.547 177.837 176.300 -0.018 0.000 1.160 519 D CA 1.695 55.678 54.000 -0.028 0.000 0.645 519 D CB -1.925 38.862 40.800 -0.021 0.000 1.039 519 D HN 2.436 nan 8.370 nan 0.000 0.423 520 G N -2.900 105.885 108.800 -0.024 0.000 2.257 520 G HA2 0.195 2.759 3.960 -2.325 0.000 0.267 520 G HA3 0.195 2.759 3.960 -2.325 0.000 0.267 520 G C 0.842 175.731 174.900 -0.018 0.000 0.984 520 G CA 1.873 46.961 45.100 -0.021 0.000 0.626 520 G HN 2.377 nan 8.290 nan 0.000 0.540 521 Q N -0.214 119.579 119.800 -0.012 0.000 2.293 521 Q HA 0.768 3.713 4.340 -2.325 0.000 0.251 521 Q C 0.020 176.002 176.000 -0.030 0.000 0.930 521 Q CA 1.143 56.948 55.803 0.003 0.000 0.893 521 Q CB 0.397 29.152 28.738 0.029 0.000 1.215 521 Q HN 2.125 nan 8.270 nan 0.000 0.425 522 E N 0.646 120.826 120.200 -0.033 0.000 2.158 522 E HA 0.586 3.541 4.350 -2.325 0.000 0.271 522 E C -0.842 175.717 176.600 -0.070 0.000 0.911 522 E CA -0.796 55.511 56.400 -0.154 0.000 0.767 522 E CB 0.568 30.161 29.700 -0.178 0.000 1.120 522 E HN 1.293 nan 8.360 nan 0.000 0.405 523 Y N -0.558 119.605 120.300 -0.230 0.000 3.081 523 Y HA -0.164 2.991 4.550 -2.326 0.000 0.167 523 Y C -0.161 175.761 175.900 0.037 0.000 1.809 523 Y CA -0.174 57.694 58.100 -0.387 0.000 1.121 523 Y CB -2.209 36.064 38.460 -0.312 0.000 1.518 523 Y HN 0.557 nan 8.280 nan 0.000 0.409 524 V N 1.571 121.643 119.914 0.263 0.000 2.427 524 V HA 0.586 3.310 4.120 -2.325 0.000 0.286 524 V C 0.313 176.616 176.094 0.349 0.000 1.034 524 V CA -1.072 61.406 62.300 0.295 0.000 0.893 524 V CB 1.902 33.842 31.823 0.195 0.000 0.982 524 V HN 0.123 nan 8.190 nan 0.000 0.452 525 V N 4.132 124.167 119.914 0.201 0.000 2.370 525 V HA 0.345 3.070 4.120 -2.325 0.000 0.279 525 V C 0.300 176.309 176.094 -0.142 0.000 1.029 525 V CA -0.453 61.809 62.300 -0.064 0.000 0.870 525 V CB 1.470 33.137 31.823 -0.260 0.000 0.984 525 V HN 0.930 nan 8.190 nan 0.000 0.451 526 E N 4.688 124.793 120.200 -0.158 0.000 2.070 526 E HA 0.331 3.286 4.350 -2.325 0.000 0.261 526 E C -1.270 175.226 176.600 -0.175 0.000 0.926 526 E CA -0.529 55.804 56.400 -0.112 0.000 0.760 526 E CB 0.474 30.231 29.700 0.096 0.000 1.133 526 E HN 0.548 nan 8.360 nan 0.000 0.420 527 F N 2.586 122.461 119.950 -0.125 0.000 2.467 527 F HA 0.192 3.325 4.527 -2.324 0.000 0.362 527 F C 0.533 176.337 175.800 0.005 0.000 1.090 527 F CA -0.121 57.915 58.000 0.060 0.000 1.202 527 F CB 0.807 39.956 39.000 0.248 0.000 1.113 527 F HN 0.332 nan 8.300 nan 0.000 0.541 528 D N 4.801 125.462 120.400 0.435 0.000 2.365 528 D HA 0.389 3.634 4.640 -2.325 0.000 0.235 528 D C -1.226 175.364 176.300 0.483 0.000 1.368 528 D CA -0.192 54.019 54.000 0.352 0.000 1.001 528 D CB 0.553 41.563 40.800 0.351 0.000 1.364 528 D HN 0.239 nan 8.370 nan 0.000 0.577 529 F N 0.872 120.959 119.950 0.229 0.000 2.831 529 F HA 0.594 3.726 4.527 -2.325 0.000 0.318 529 F C -2.049 173.790 175.800 0.065 0.000 1.174 529 F CA -1.254 56.797 58.000 0.085 0.000 0.918 529 F CB 1.030 39.910 39.000 -0.199 0.000 1.364 529 F HN -0.008 nan 8.300 nan 0.000 0.475 530 L N 2.115 123.479 121.223 0.235 0.000 2.280 530 L HA 0.658 3.603 4.340 -2.325 0.000 0.287 530 L C 0.587 177.609 176.870 0.253 0.000 1.023 530 L CA -0.497 54.418 54.840 0.125 0.000 0.819 530 L CB 0.868 42.995 42.059 0.114 0.000 1.212 530 L HN 1.022 nan 8.230 nan 0.000 0.420 531 G N 2.658 111.531 108.800 0.122 0.000 2.666 531 G HA2 0.141 2.706 3.960 -2.325 0.000 0.207 531 G HA3 0.141 2.706 3.960 -2.325 0.000 0.207 531 G C -0.316 174.652 174.900 0.112 0.000 1.481 531 G CA -0.566 44.657 45.100 0.204 0.000 1.071 531 G HN 0.524 nan 8.290 nan 0.000 0.572 532 K N 0.461 120.911 120.400 0.083 0.000 2.485 532 K HA 0.030 2.955 4.320 -2.325 0.000 0.277 532 K C -0.257 176.377 176.600 0.057 0.000 0.990 532 K CA 0.607 56.932 56.287 0.064 0.000 0.994 532 K CB 0.110 32.641 32.500 0.050 0.000 0.906 532 K HN 0.503 nan 8.250 nan 0.000 0.488 533 D N 2.046 122.483 120.400 0.062 0.000 3.012 533 D HA -0.177 3.068 4.640 -2.325 0.000 0.222 533 D C -0.461 175.872 176.300 0.054 0.000 1.167 533 D CA 1.351 55.386 54.000 0.058 0.000 0.854 533 D CB -1.359 39.466 40.800 0.042 0.000 1.107 533 D HN 0.716 nan 8.370 nan 0.000 0.421 534 S N -1.848 113.889 115.700 0.062 0.000 3.476 534 S HA -0.260 2.815 4.470 -2.325 0.000 0.309 534 S C 0.593 175.213 174.600 0.034 0.000 1.222 534 S CA 0.839 59.073 58.200 0.056 0.000 0.922 534 S CB -1.444 61.792 63.200 0.059 0.000 1.023 534 S HN 0.577 nan 8.310 nan 0.000 0.591 535 I N 1.879 122.464 120.570 0.025 0.000 2.396 535 I HA 0.355 3.130 4.170 -2.325 0.000 0.289 535 I C 1.070 177.173 176.117 -0.024 0.000 1.056 535 I CA -0.160 61.142 61.300 0.004 0.000 1.365 535 I CB 0.617 38.621 38.000 0.007 0.000 1.407 535 I HN 0.379 nan 8.210 nan 0.000 0.509 536 R N 5.739 126.220 120.500 -0.032 0.000 2.442 536 R HA 0.092 3.037 4.340 -2.325 0.000 0.291 536 R C -1.109 175.130 176.300 -0.102 0.000 1.069 536 R CA -0.059 56.001 56.100 -0.067 0.000 1.022 536 R CB 0.004 30.291 30.300 -0.021 0.000 0.976 536 R HN 0.638 nan 8.270 nan 0.000 0.443 537 Y N 3.215 123.252 120.300 -0.439 0.000 2.478 537 Y HA 0.477 3.631 4.550 -2.327 0.000 0.329 537 Y C -1.103 174.611 175.900 -0.310 0.000 0.967 537 Y CA -1.301 56.517 58.100 -0.470 0.000 1.255 537 Y CB 0.838 38.782 38.460 -0.860 0.000 1.103 537 Y HN 0.701 nan 8.280 nan 0.000 0.497 538 Y N 6.454 126.472 120.300 -0.471 0.000 2.360 538 Y HA 0.607 3.761 4.550 -2.326 0.000 0.337 538 Y C -1.170 174.452 175.900 -0.464 0.000 1.039 538 Y CA -0.597 57.323 58.100 -0.299 0.000 1.109 538 Y CB 0.966 39.334 38.460 -0.154 0.000 1.201 538 Y HN 0.728 nan 8.280 nan 0.000 0.458 539 N N 3.803 121.968 118.700 -0.893 0.000 2.555 539 N HA 0.251 3.596 4.740 -2.325 0.000 0.265 539 N C -2.142 173.169 175.510 -0.331 0.000 1.135 539 N CA -0.829 51.905 53.050 -0.527 0.000 0.925 539 N CB 1.783 39.958 38.487 -0.520 0.000 1.662 539 N HN 0.660 nan 8.380 nan 0.000 0.489 540 K N 1.506 121.824 120.400 -0.136 0.000 2.316 540 K HA 0.527 3.452 4.320 -2.325 0.000 0.267 540 K C -1.093 175.560 176.600 0.088 0.000 1.025 540 K CA -0.598 55.687 56.287 -0.003 0.000 0.896 540 K CB 1.238 33.761 32.500 0.037 0.000 1.124 540 K HN 0.232 nan 8.250 nan 0.000 0.451 541 V N 5.103 125.115 119.914 0.165 0.000 2.376 541 V HA 0.266 2.991 4.120 -2.325 0.000 0.287 541 V C -2.451 173.779 176.094 0.227 0.000 1.015 541 V CA -2.398 60.026 62.300 0.207 0.000 0.834 541 V CB 1.280 33.286 31.823 0.304 0.000 1.001 541 V HN 0.619 nan 8.190 nan 0.000 0.428 542 P HA 0.192 nan 4.420 nan 0.000 0.274 542 P C -0.134 177.331 177.300 0.274 0.000 1.291 542 P CA 0.231 63.464 63.100 0.221 0.000 0.815 542 P CB 0.748 32.550 31.700 0.170 0.000 0.897 543 V N 0.866 120.972 119.914 0.321 0.000 3.211 543 V HA 0.503 3.228 4.120 -2.325 0.000 0.319 543 V C 0.217 176.414 176.094 0.171 0.000 1.096 543 V CA -1.085 61.428 62.300 0.354 0.000 1.029 543 V CB 1.099 33.194 31.823 0.453 0.000 1.137 543 V HN 0.247 nan 8.190 nan 0.000 0.453 544 E N 0.713 120.951 120.200 0.063 0.000 2.316 544 E HA 0.164 3.118 4.350 -2.325 0.000 0.275 544 E C 0.780 177.200 176.600 -0.299 0.000 1.029 544 E CA -0.033 56.306 56.400 -0.102 0.000 0.871 544 E CB 1.322 30.984 29.700 -0.063 0.000 1.022 544 E HN 0.760 nan 8.360 nan 0.000 0.418 545 K N 3.644 123.737 120.400 -0.512 0.000 2.056 545 K HA -0.372 2.553 4.320 -2.325 0.000 0.225 545 K C 1.613 177.984 176.600 -0.383 0.000 1.053 545 K CA 2.045 57.851 56.287 -0.801 0.000 0.966 545 K CB -0.007 32.098 32.500 -0.659 0.000 0.735 545 K HN 0.422 nan 8.250 nan 0.000 0.455 546 R N -0.081 120.263 120.500 -0.260 0.000 2.127 546 R HA -0.127 2.817 4.340 -2.325 0.000 0.238 546 R C 2.291 178.392 176.300 -0.332 0.000 1.134 546 R CA 1.491 57.472 56.100 -0.198 0.000 0.975 546 R CB -0.201 30.061 30.300 -0.064 0.000 0.865 546 R HN 0.152 nan 8.270 nan 0.000 0.447 547 V N 0.317 119.931 119.914 -0.500 0.000 2.283 547 V HA -0.219 2.506 4.120 -2.325 0.000 0.243 547 V C 1.855 177.791 176.094 -0.263 0.000 1.039 547 V CA 1.645 63.591 62.300 -0.590 0.000 1.016 547 V CB -0.564 30.831 31.823 -0.712 0.000 0.650 547 V HN 0.199 nan 8.190 nan 0.000 0.449 548 F N 1.381 121.167 119.950 -0.273 0.000 2.065 548 F HA -0.220 2.911 4.527 -2.326 0.000 0.298 548 F C 2.464 178.157 175.800 -0.177 0.000 1.112 548 F CA 1.887 59.800 58.000 -0.146 0.000 1.212 548 F CB -0.228 38.726 39.000 -0.077 0.000 0.975 548 F HN -0.038 nan 8.300 nan 0.000 0.476 549 K N 0.593 121.036 120.400 0.072 0.000 2.032 549 K HA -0.184 2.741 4.320 -2.325 0.000 0.209 549 K C 1.848 178.270 176.600 -0.297 0.000 1.048 549 K CA 1.424 57.691 56.287 -0.033 0.000 0.927 549 K CB -1.205 31.295 32.500 -0.000 0.000 0.712 549 K HN 0.315 nan 8.250 nan 0.000 0.441 550 N N 1.225 119.682 118.700 -0.405 0.000 2.137 550 N HA -0.144 3.201 4.740 -2.325 0.000 0.190 550 N C 1.860 176.673 175.510 -1.162 0.000 1.017 550 N CA 0.900 53.498 53.050 -0.753 0.000 0.859 550 N CB -0.257 37.813 38.487 -0.694 0.000 1.002 550 N HN 0.187 nan 8.380 nan 0.000 0.428 551 L N 0.966 121.746 121.223 -0.738 0.000 2.201 551 L HA -0.143 2.801 4.340 -2.325 0.000 0.212 551 L C 2.257 178.838 176.870 -0.481 0.000 1.105 551 L CA 0.887 55.389 54.840 -0.564 0.000 0.775 551 L CB -0.275 41.548 42.059 -0.392 0.000 0.913 551 L HN 0.231 nan 8.230 nan 0.000 0.440 552 Q N -0.506 119.013 119.800 -0.468 0.000 2.096 552 Q HA -0.184 2.761 4.340 -2.325 0.000 0.197 552 Q C 2.251 178.116 176.000 -0.226 0.000 0.964 552 Q CA 0.962 56.576 55.803 -0.315 0.000 0.838 552 Q CB -0.126 28.474 28.738 -0.230 0.000 0.906 552 Q HN 0.322 nan 8.270 nan 0.000 0.444 553 L N 0.302 121.358 121.223 -0.278 0.000 2.012 553 L HA -0.166 2.779 4.340 -2.325 0.000 0.210 553 L C 1.856 178.721 176.870 -0.009 0.000 1.073 553 L CA 1.680 56.428 54.840 -0.154 0.000 0.748 553 L CB -0.457 41.489 42.059 -0.188 0.000 0.891 553 L HN 0.110 nan 8.230 nan 0.000 0.431 554 F N -1.044 118.838 119.950 -0.114 0.000 2.408 554 F HA -0.098 3.034 4.527 -2.326 0.000 0.300 554 F C 2.153 177.858 175.800 -0.158 0.000 1.090 554 F CA 0.730 58.648 58.000 -0.137 0.000 1.427 554 F CB -1.122 37.757 39.000 -0.202 0.000 1.070 554 F HN 0.195 nan 8.300 nan 0.000 0.549 555 M N -0.503 119.089 119.600 -0.013 0.000 2.371 555 M HA 0.125 3.210 4.480 -2.325 0.000 0.246 555 M C 0.901 177.169 176.300 -0.054 0.000 1.103 555 M CA 0.217 55.478 55.300 -0.065 0.000 1.010 555 M CB -0.400 32.124 32.600 -0.126 0.000 1.457 555 M HN 0.007 nan 8.290 nan 0.000 0.486 556 E N 2.254 122.433 120.200 -0.035 0.000 2.292 556 E HA 0.062 3.016 4.350 -2.325 0.000 0.265 556 E C 0.347 176.935 176.600 -0.019 0.000 1.093 556 E CA -0.085 56.298 56.400 -0.028 0.000 0.922 556 E CB -0.730 28.959 29.700 -0.019 0.000 1.001 556 E HN 0.565 nan 8.360 nan 0.000 0.444 557 N N 0.826 119.511 118.700 -0.025 0.000 2.850 557 N HA -0.153 3.192 4.740 -2.325 0.000 0.249 557 N C -0.389 175.107 175.510 -0.024 0.000 1.060 557 N CA 1.391 54.428 53.050 -0.021 0.000 0.825 557 N CB -1.021 37.458 38.487 -0.013 0.000 1.132 557 N HN 0.720 nan 8.380 nan 0.000 0.564 558 K N 0.635 121.016 120.400 -0.032 0.000 2.139 558 K HA 0.377 3.302 4.320 -2.325 0.000 0.243 558 K C 0.422 176.995 176.600 -0.044 0.000 0.983 558 K CA -0.607 55.657 56.287 -0.038 0.000 0.890 558 K CB 1.110 33.582 32.500 -0.047 0.000 1.090 558 K HN -0.050 nan 8.250 nan 0.000 0.445 559 Q N 0.659 120.432 119.800 -0.044 0.000 2.215 559 Q HA 0.211 3.156 4.340 -2.325 0.000 0.256 559 Q C -1.977 173.985 176.000 -0.062 0.000 0.972 559 Q CA -2.103 53.673 55.803 -0.045 0.000 0.889 559 Q CB 0.769 29.486 28.738 -0.034 0.000 1.281 559 Q HN 0.265 nan 8.270 nan 0.000 0.456 560 P HA -0.213 nan 4.420 nan 0.000 0.215 560 P C -0.012 177.224 177.300 -0.107 0.000 1.163 560 P CA 1.541 64.583 63.100 -0.096 0.000 0.894 560 P CB 0.232 31.884 31.700 -0.081 0.000 0.791 561 E N -0.384 119.774 120.200 -0.071 0.000 2.445 561 E HA -0.005 2.949 4.350 -2.325 0.000 0.204 561 E C -0.176 176.397 176.600 -0.046 0.000 1.194 561 E CA 0.620 56.988 56.400 -0.053 0.000 0.950 561 E CB -1.093 28.591 29.700 -0.026 0.000 0.976 561 E HN 0.380 nan 8.360 nan 0.000 0.519 562 D N 0.492 120.854 120.400 -0.063 0.000 2.269 562 D HA 0.170 3.415 4.640 -2.325 0.000 0.244 562 D C -0.375 175.891 176.300 -0.058 0.000 0.992 562 D CA -0.770 53.199 54.000 -0.052 0.000 0.894 562 D CB 0.957 41.727 40.800 -0.051 0.000 1.248 562 D HN -0.140 nan 8.370 nan 0.000 0.468 563 D N 1.016 121.391 120.400 -0.042 0.000 2.424 563 D HA -0.019 3.225 4.640 -2.325 0.000 0.244 563 D C 1.162 177.402 176.300 -0.101 0.000 1.134 563 D CA -0.219 53.757 54.000 -0.040 0.000 0.881 563 D CB 1.413 42.203 40.800 -0.016 0.000 1.191 563 D HN 0.209 nan 8.370 nan 0.000 0.445 564 L N 2.725 123.846 121.223 -0.170 0.000 2.044 564 L HA -0.001 2.944 4.340 -2.325 0.000 0.205 564 L C 0.792 177.375 176.870 -0.478 0.000 1.075 564 L CA 1.527 56.146 54.840 -0.368 0.000 0.747 564 L CB -0.110 41.600 42.059 -0.581 0.000 0.903 564 L HN 0.228 nan 8.230 nan 0.000 0.435 565 F N 1.507 121.393 119.950 -0.106 0.000 2.640 565 F HA 0.174 3.305 4.527 -2.326 0.000 0.331 565 F C 1.556 177.246 175.800 -0.182 0.000 1.200 565 F CA -0.791 57.072 58.000 -0.227 0.000 1.278 565 F CB -0.865 38.024 39.000 -0.185 0.000 1.571 565 F HN 0.248 nan 8.300 nan 0.000 0.576 566 D N 0.167 120.527 120.400 -0.067 0.000 2.172 566 D HA -0.275 2.969 4.640 -2.325 0.000 0.196 566 D C 1.628 177.900 176.300 -0.047 0.000 0.999 566 D CA 1.347 55.316 54.000 -0.052 0.000 0.856 566 D CB -0.087 40.675 40.800 -0.064 0.000 0.934 566 D HN 0.432 nan 8.370 nan 0.000 0.453 567 R N 0.346 120.802 120.500 -0.073 0.000 2.586 567 R HA 0.512 3.457 4.340 -2.325 0.000 0.306 567 R C 0.594 176.854 176.300 -0.067 0.000 1.079 567 R CA -0.203 55.857 56.100 -0.067 0.000 1.083 567 R CB -0.498 29.755 30.300 -0.078 0.000 1.306 567 R HN 0.333 nan 8.270 nan 0.000 0.567 568 L N 1.011 122.205 121.223 -0.047 0.000 2.393 568 L HA 0.669 3.614 4.340 -2.325 0.000 0.260 568 L C -1.822 175.022 176.870 -0.044 0.000 1.002 568 L CA -0.987 53.814 54.840 -0.065 0.000 0.818 568 L CB 2.661 44.653 42.059 -0.112 0.000 1.369 568 L HN 0.619 nan 8.230 nan 0.000 0.412 569 N N -1.226 117.439 118.700 -0.059 0.000 2.708 569 N HA 0.255 3.600 4.740 -2.325 0.000 0.257 569 N C 0.155 175.632 175.510 -0.055 0.000 1.373 569 N CA -0.054 52.969 53.050 -0.045 0.000 0.843 569 N CB 0.915 39.386 38.487 -0.028 0.000 1.503 569 N HN 0.495 nan 8.380 nan 0.000 0.504 570 T N -3.514 111.012 114.554 -0.046 0.000 2.759 570 T HA -0.027 2.927 4.350 -2.325 0.000 0.269 570 T C 1.765 176.447 174.700 -0.031 0.000 1.042 570 T CA 1.507 63.580 62.100 -0.044 0.000 1.140 570 T CB -1.165 67.683 68.868 -0.033 0.000 0.864 570 T HN 0.680 nan 8.240 nan 0.000 0.455 571 G N 1.732 110.518 108.800 -0.024 0.000 2.453 571 G HA2 -0.078 2.487 3.960 -2.325 0.000 0.215 571 G HA3 -0.078 2.487 3.960 -2.325 0.000 0.215 571 G C 1.527 176.419 174.900 -0.013 0.000 1.201 571 G CA 0.831 45.922 45.100 -0.015 0.000 0.784 571 G HN 0.545 nan 8.290 nan 0.000 0.545 572 I N 0.101 120.657 120.570 -0.022 0.000 2.091 572 I HA -0.197 2.577 4.170 -2.325 0.000 0.239 572 I C 2.640 178.752 176.117 -0.009 0.000 1.061 572 I CA 0.948 62.235 61.300 -0.022 0.000 1.317 572 I CB -0.343 37.630 38.000 -0.045 0.000 1.031 572 I HN 0.174 nan 8.210 nan 0.000 0.401 573 L N 1.177 122.380 121.223 -0.034 0.000 1.990 573 L HA -0.275 2.669 4.340 -2.325 0.000 0.213 573 L C 2.191 179.077 176.870 0.027 0.000 1.072 573 L CA 2.034 56.861 54.840 -0.022 0.000 0.755 573 L CB -1.020 40.986 42.059 -0.088 0.000 0.889 573 L HN 0.244 nan 8.230 nan 0.000 0.432 574 N N -0.224 118.478 118.700 0.003 0.000 2.223 574 N HA -0.215 3.130 4.740 -2.325 0.000 0.185 574 N C 1.813 177.337 175.510 0.023 0.000 1.016 574 N CA 1.252 54.310 53.050 0.012 0.000 0.863 574 N CB -0.248 38.241 38.487 0.003 0.000 0.983 574 N HN 0.343 nan 8.380 nan 0.000 0.429 575 K N 0.748 121.166 120.400 0.031 0.000 2.026 575 K HA -0.177 2.747 4.320 -2.325 0.000 0.208 575 K C 2.046 178.684 176.600 0.063 0.000 1.048 575 K CA 1.494 57.801 56.287 0.035 0.000 0.929 575 K CB -0.725 31.794 32.500 0.032 0.000 0.713 575 K HN 0.251 nan 8.250 nan 0.000 0.439 576 H N 0.080 119.139 119.070 -0.018 0.000 2.321 576 H HA 0.006 3.167 4.556 -2.325 0.000 0.300 576 H C 1.782 177.112 175.328 0.004 0.000 1.087 576 H CA 2.255 58.296 56.048 -0.012 0.000 1.319 576 H CB -0.279 29.470 29.762 -0.022 0.000 1.379 576 H HN 0.198 nan 8.280 nan 0.000 0.501 577 L N -0.085 121.090 121.223 -0.080 0.000 2.042 577 L HA -0.221 2.724 4.340 -2.325 0.000 0.210 577 L C 2.652 179.471 176.870 -0.085 0.000 1.076 577 L CA 1.357 56.139 54.840 -0.096 0.000 0.749 577 L CB -0.446 41.629 42.059 0.028 0.000 0.893 577 L HN 0.384 nan 8.230 nan 0.000 0.432 578 Q N -0.399 119.373 119.800 -0.047 0.000 2.124 578 Q HA -0.252 2.693 4.340 -2.325 0.000 0.202 578 Q C 1.845 177.810 176.000 -0.059 0.000 0.977 578 Q CA 1.597 57.377 55.803 -0.039 0.000 0.850 578 Q CB -0.368 28.357 28.738 -0.020 0.000 0.901 578 Q HN 0.452 nan 8.270 nan 0.000 0.429 579 D N 0.132 120.487 120.400 -0.075 0.000 2.219 579 D HA -0.086 3.158 4.640 -2.325 0.000 0.205 579 D C 1.816 178.051 176.300 -0.107 0.000 0.970 579 D CA 0.586 54.544 54.000 -0.071 0.000 0.851 579 D CB 0.060 40.841 40.800 -0.033 0.000 0.943 579 D HN 0.205 nan 8.370 nan 0.000 0.488 580 L N -1.044 120.076 121.223 -0.172 0.000 2.270 580 L HA 0.179 3.124 4.340 -2.325 0.000 0.210 580 L C 1.107 177.920 176.870 -0.094 0.000 1.104 580 L CA 0.308 55.056 54.840 -0.153 0.000 0.804 580 L CB 0.052 41.988 42.059 -0.206 0.000 0.937 580 L HN 0.098 nan 8.230 nan 0.000 0.450 581 M N 0.315 119.866 119.600 -0.081 0.000 2.342 581 M HA 0.208 3.293 4.480 -2.325 0.000 0.260 581 M C -0.932 175.335 176.300 -0.054 0.000 1.023 581 M CA -0.202 55.058 55.300 -0.066 0.000 0.919 581 M CB 1.364 33.920 32.600 -0.073 0.000 2.048 581 M HN -0.023 nan 8.290 nan 0.000 0.479 582 E N 2.007 122.177 120.200 -0.050 0.000 2.480 582 E HA 0.435 3.390 4.350 -2.325 0.000 0.258 582 E C 1.069 177.643 176.600 -0.042 0.000 0.984 582 E CA 0.842 57.216 56.400 -0.043 0.000 0.930 582 E CB -0.163 29.511 29.700 -0.043 0.000 0.936 582 E HN 1.671 nan 8.360 nan 0.000 0.466 583 G N 1.176 109.956 108.800 -0.034 0.000 2.194 583 G HA2 -0.132 2.432 3.960 -2.325 0.000 0.236 583 G HA3 -0.132 2.432 3.960 -2.325 0.000 0.236 583 G C 0.369 175.259 174.900 -0.017 0.000 0.987 583 G CA 0.190 45.272 45.100 -0.031 0.000 0.635 583 G HN 1.408 nan 8.290 nan 0.000 0.520 584 L N 3.095 124.310 121.223 -0.013 0.000 2.315 584 L HA 0.707 3.652 4.340 -2.325 0.000 0.283 584 L C 0.784 177.686 176.870 0.054 0.000 1.089 584 L CA 0.734 55.584 54.840 0.017 0.000 0.833 584 L CB 0.793 42.858 42.059 0.010 0.000 1.170 584 L HN 0.529 nan 8.230 nan 0.000 0.442 585 T N 1.397 116.001 114.554 0.084 0.000 2.907 585 T HA 0.702 3.656 4.350 -2.325 0.000 0.290 585 T C 1.057 175.852 174.700 0.158 0.000 1.066 585 T CA -0.291 61.861 62.100 0.085 0.000 1.012 585 T CB 1.354 70.250 68.868 0.046 0.000 1.184 585 T HN 0.570 nan 8.240 nan 0.000 0.522 586 A N 1.395 124.272 122.820 0.096 0.000 1.892 586 A HA -0.159 2.766 4.320 -2.325 0.000 0.218 586 A C 2.184 179.874 177.584 0.176 0.000 1.188 586 A CA 2.451 54.537 52.037 0.082 0.000 0.631 586 A CB -1.209 17.777 19.000 -0.023 0.000 0.822 586 A HN 1.054 nan 8.150 nan 0.000 0.447 587 K N -0.266 120.206 120.400 0.119 0.000 2.281 587 K HA -0.048 2.877 4.320 -2.325 0.000 0.203 587 K C 1.304 178.002 176.600 0.163 0.000 1.046 587 K CA 1.536 57.893 56.287 0.118 0.000 0.938 587 K CB -0.565 31.975 32.500 0.066 0.000 0.737 587 K HN 0.212 nan 8.250 nan 0.000 0.458 588 V N 0.737 120.766 119.914 0.192 0.000 2.626 588 V HA -0.174 2.551 4.120 -2.325 0.000 0.252 588 V C 1.822 178.043 176.094 0.211 0.000 1.067 588 V CA 1.394 63.786 62.300 0.155 0.000 1.081 588 V CB -0.792 31.079 31.823 0.079 0.000 0.686 588 V HN 0.226 nan 8.190 nan 0.000 0.468 589 F N 0.720 120.743 119.950 0.123 0.000 2.216 589 F HA -0.088 3.044 4.527 -2.325 0.000 0.300 589 F C 2.518 178.448 175.800 0.217 0.000 1.085 589 F CA 1.318 59.436 58.000 0.197 0.000 1.326 589 F CB -0.419 38.660 39.000 0.132 0.000 1.027 589 F HN 0.063 nan 8.300 nan 0.000 0.497 590 R N -0.766 119.915 120.500 0.302 0.000 2.073 590 R HA -0.070 2.875 4.340 -2.325 0.000 0.229 590 R C 2.054 178.446 176.300 0.153 0.000 1.120 590 R CA 1.779 57.992 56.100 0.188 0.000 0.967 590 R CB -1.105 29.270 30.300 0.126 0.000 0.862 590 R HN 0.201 nan 8.270 nan 0.000 0.436 591 T N 0.959 115.613 114.554 0.165 0.000 2.701 591 T HA -0.209 2.745 4.350 -2.325 0.000 0.263 591 T C 1.596 176.404 174.700 0.179 0.000 1.040 591 T CA 1.558 63.753 62.100 0.158 0.000 1.147 591 T CB -0.526 68.419 68.868 0.127 0.000 0.865 591 T HN 0.341 nan 8.240 nan 0.000 0.426 592 Y N 2.842 123.229 120.300 0.145 0.000 2.128 592 Y HA -0.245 2.913 4.550 -2.319 0.000 0.284 592 Y C 2.091 178.050 175.900 0.099 0.000 1.154 592 Y CA 1.644 59.861 58.100 0.195 0.000 1.149 592 Y CB -0.695 37.825 38.460 0.101 0.000 0.976 592 Y HN 0.099 nan 8.280 nan 0.000 0.505 593 N N 0.526 119.148 118.700 -0.130 0.000 2.166 593 N HA -0.153 3.191 4.740 -2.325 0.000 0.186 593 N C 1.942 177.321 175.510 -0.218 0.000 1.019 593 N CA 1.694 54.605 53.050 -0.232 0.000 0.856 593 N CB -0.668 37.859 38.487 0.068 0.000 0.993 593 N HN 0.579 nan 8.380 nan 0.000 0.426 594 A N -0.169 122.574 122.820 -0.128 0.000 1.897 594 A HA -0.018 2.907 4.320 -2.325 0.000 0.215 594 A C 2.360 179.798 177.584 -0.245 0.000 1.181 594 A CA 1.508 53.466 52.037 -0.131 0.000 0.620 594 A CB -0.682 18.291 19.000 -0.045 0.000 0.821 594 A HN 0.227 nan 8.150 nan 0.000 0.443 595 S N -0.378 115.106 115.700 -0.361 0.000 2.356 595 S HA -0.134 2.941 4.470 -2.325 0.000 0.223 595 S C 1.859 176.050 174.600 -0.682 0.000 1.032 595 S CA 1.403 59.214 58.200 -0.647 0.000 1.005 595 S CB -0.404 62.106 63.200 -1.151 0.000 0.867 595 S HN 0.478 nan 8.310 nan 0.000 0.449 596 I N 2.010 122.202 120.570 -0.631 0.000 2.286 596 I HA -0.172 2.603 4.170 -2.325 0.000 0.248 596 I C 2.190 178.178 176.117 -0.216 0.000 1.115 596 I CA 1.528 62.633 61.300 -0.325 0.000 1.392 596 I CB -0.936 36.885 38.000 -0.298 0.000 1.065 596 I HN 0.210 nan 8.210 nan 0.000 0.418 597 T N 0.674 115.091 114.554 -0.229 0.000 2.674 597 T HA -0.194 2.761 4.350 -2.325 0.000 0.265 597 T C 1.850 176.452 174.700 -0.162 0.000 1.039 597 T CA 1.832 63.838 62.100 -0.156 0.000 1.150 597 T CB -0.535 68.250 68.868 -0.139 0.000 0.864 597 T HN 0.329 nan 8.240 nan 0.000 0.427 598 L N 1.028 122.123 121.223 -0.212 0.000 2.046 598 L HA -0.092 2.853 4.340 -2.325 0.000 0.208 598 L C 2.631 179.375 176.870 -0.211 0.000 1.077 598 L CA 1.877 56.568 54.840 -0.249 0.000 0.747 598 L CB -0.672 41.209 42.059 -0.296 0.000 0.896 598 L HN 0.258 nan 8.230 nan 0.000 0.432 599 Q N -1.103 118.595 119.800 -0.171 0.000 2.061 599 Q HA -0.285 2.659 4.340 -2.325 0.000 0.204 599 Q C 2.336 178.317 176.000 -0.031 0.000 0.984 599 Q CA 2.195 57.953 55.803 -0.076 0.000 0.846 599 Q CB -0.371 28.357 28.738 -0.018 0.000 0.902 599 Q HN 0.634 nan 8.270 nan 0.000 0.421 600 Q N -0.594 119.184 119.800 -0.037 0.000 2.172 600 Q HA -0.167 2.777 4.340 -2.325 0.000 0.200 600 Q C 1.790 177.783 176.000 -0.011 0.000 0.964 600 Q CA 1.143 56.943 55.803 -0.005 0.000 0.855 600 Q CB 0.144 28.880 28.738 -0.003 0.000 0.918 600 Q HN 0.469 nan 8.270 nan 0.000 0.444 601 Q N 0.194 119.960 119.800 -0.057 0.000 2.297 601 Q HA 0.016 2.961 4.340 -2.325 0.000 0.204 601 Q C 2.126 178.089 176.000 -0.062 0.000 0.962 601 Q CA 0.482 56.246 55.803 -0.064 0.000 0.879 601 Q CB 0.070 28.743 28.738 -0.108 0.000 0.947 601 Q HN 0.417 nan 8.270 nan 0.000 0.462 602 L N -0.014 121.162 121.223 -0.078 0.000 2.179 602 L HA -0.087 2.858 4.340 -2.325 0.000 0.208 602 L C 2.480 179.462 176.870 0.188 0.000 1.096 602 L CA 0.814 55.626 54.840 -0.047 0.000 0.779 602 L CB -0.124 41.819 42.059 -0.194 0.000 0.922 602 L HN 0.118 nan 8.230 nan 0.000 0.443 603 K N 0.169 120.666 120.400 0.162 0.000 2.031 603 K HA -0.206 2.719 4.320 -2.325 0.000 0.205 603 K C 1.953 178.651 176.600 0.163 0.000 1.049 603 K CA 1.249 57.668 56.287 0.221 0.000 0.939 603 K CB 0.093 32.689 32.500 0.159 0.000 0.717 603 K HN 0.223 nan 8.250 nan 0.000 0.438 604 E N 0.506 120.762 120.200 0.093 0.000 2.153 604 E HA -0.158 2.796 4.350 -2.325 0.000 0.194 604 E C 1.703 178.333 176.600 0.051 0.000 0.988 604 E CA 0.896 57.333 56.400 0.061 0.000 0.811 604 E CB 0.164 29.884 29.700 0.034 0.000 0.746 604 E HN 0.250 nan 8.360 nan 0.000 0.466 605 L N -0.046 121.210 121.223 0.054 0.000 2.556 605 L HA 0.137 3.082 4.340 -2.325 0.000 0.226 605 L C 0.758 177.666 176.870 0.062 0.000 1.089 605 L CA -0.096 54.768 54.840 0.039 0.000 0.864 605 L CB 0.512 42.576 42.059 0.008 0.000 1.067 605 L HN -0.120 nan 8.230 nan 0.000 0.477 606 T N 2.144 116.777 114.554 0.131 0.000 2.817 606 T HA 0.270 3.225 4.350 -2.325 0.000 0.295 606 T C 0.476 175.125 174.700 -0.084 0.000 0.958 606 T CA -0.219 61.948 62.100 0.112 0.000 1.157 606 T CB 0.866 69.925 68.868 0.319 0.000 0.898 606 T HN 0.239 nan 8.240 nan 0.000 0.536 607 A N 7.051 129.786 122.820 -0.142 0.000 2.395 607 A HA 0.418 3.342 4.320 -2.325 0.000 0.286 607 A C -0.991 176.381 177.584 -0.355 0.000 1.193 607 A CA -1.422 50.508 52.037 -0.179 0.000 0.852 607 A CB 0.119 19.044 19.000 -0.124 0.000 1.118 607 A HN 0.503 nan 8.150 nan 0.000 0.524 608 P HA -0.084 nan 4.420 nan 0.000 0.229 608 P C -0.453 176.646 177.300 -0.334 0.000 1.150 608 P CA 1.393 64.218 63.100 -0.460 0.000 0.765 608 P CB -0.032 31.550 31.700 -0.196 0.000 0.783 609 D N -1.949 118.305 120.400 -0.243 0.000 2.945 609 D HA 0.291 3.536 4.640 -2.325 0.000 0.369 609 D C 0.498 176.706 176.300 -0.152 0.000 1.294 609 D CA -0.090 53.813 54.000 -0.161 0.000 0.778 609 D CB 0.108 40.850 40.800 -0.098 0.000 1.188 609 D HN 0.060 nan 8.370 nan 0.000 0.479 610 E N 1.145 121.221 120.200 -0.208 0.000 2.267 610 E HA 0.515 3.470 4.350 -2.325 0.000 0.258 610 E C -0.138 176.387 176.600 -0.124 0.000 1.074 610 E CA -1.020 55.283 56.400 -0.160 0.000 0.915 610 E CB 0.536 30.123 29.700 -0.188 0.000 1.186 610 E HN 0.303 nan 8.360 nan 0.000 0.439 611 N N 1.410 120.059 118.700 -0.087 0.000 2.425 611 N HA 0.126 3.471 4.740 -2.325 0.000 0.268 611 N C 0.748 176.225 175.510 -0.054 0.000 0.991 611 N CA -0.651 52.362 53.050 -0.062 0.000 0.931 611 N CB 1.291 39.754 38.487 -0.041 0.000 1.130 611 N HN 0.462 nan 8.380 nan 0.000 0.493 612 I N 1.538 122.073 120.570 -0.058 0.000 2.178 612 I HA -0.277 2.498 4.170 -2.325 0.000 0.243 612 I C -0.667 175.443 176.117 -0.010 0.000 1.019 612 I CA 1.816 63.087 61.300 -0.048 0.000 1.294 612 I CB -2.675 35.299 38.000 -0.044 0.000 0.996 612 I HN 0.446 nan 8.210 nan 0.000 0.415 613 P HA -0.036 nan 4.420 nan 0.000 0.216 613 P C 1.692 179.012 177.300 0.034 0.000 1.153 613 P CA 2.107 65.217 63.100 0.016 0.000 0.844 613 P CB -0.067 31.637 31.700 0.006 0.000 0.787 614 A N 0.359 123.190 122.820 0.019 0.000 1.930 614 A HA -0.160 2.765 4.320 -2.325 0.000 0.217 614 A C 2.264 179.885 177.584 0.062 0.000 1.175 614 A CA 1.469 53.521 52.037 0.026 0.000 0.627 614 A CB -1.091 17.909 19.000 0.000 0.000 0.815 614 A HN 0.081 nan 8.150 nan 0.000 0.443 615 K N -0.436 120.002 120.400 0.063 0.000 2.097 615 K HA -0.048 2.877 4.320 -2.325 0.000 0.206 615 K C 1.713 178.530 176.600 0.362 0.000 1.049 615 K CA 1.370 57.752 56.287 0.159 0.000 0.933 615 K CB -0.323 32.189 32.500 0.020 0.000 0.717 615 K HN 0.546 nan 8.250 nan 0.000 0.442 616 I N 1.189 121.918 120.570 0.265 0.000 2.454 616 I HA -0.287 2.488 4.170 -2.325 0.000 0.254 616 I C 2.106 178.346 176.117 0.205 0.000 1.156 616 I CA 0.958 62.415 61.300 0.261 0.000 1.433 616 I CB -0.166 37.906 38.000 0.120 0.000 1.082 616 I HN 0.194 nan 8.210 nan 0.000 0.432 617 L N -0.330 120.977 121.223 0.139 0.000 2.027 617 L HA -0.175 2.770 4.340 -2.325 0.000 0.206 617 L C 2.706 179.628 176.870 0.087 0.000 1.074 617 L CA 1.195 56.089 54.840 0.089 0.000 0.745 617 L CB -0.516 41.575 42.059 0.053 0.000 0.898 617 L HN 0.166 nan 8.230 nan 0.000 0.433 618 S N -0.873 114.899 115.700 0.119 0.000 2.374 618 S HA -0.280 2.795 4.470 -2.325 0.000 0.227 618 S C 1.840 176.456 174.600 0.028 0.000 1.037 618 S CA 1.567 59.826 58.200 0.097 0.000 1.024 618 S CB -0.473 62.840 63.200 0.187 0.000 0.861 618 S HN 0.388 nan 8.310 nan 0.000 0.456 619 Y N 2.694 122.946 120.300 -0.079 0.000 2.165 619 Y HA -0.203 2.662 4.550 -2.808 0.000 0.286 619 Y C 2.047 177.822 175.900 -0.208 0.000 1.155 619 Y CA 1.752 59.648 58.100 -0.340 0.000 1.164 619 Y CB -0.416 37.803 38.460 -0.402 0.000 0.978 619 Y HN 0.202 nan 8.280 nan 0.000 0.513 620 N N -0.169 118.543 118.700 0.020 0.000 2.188 620 N HA -0.097 3.248 4.740 -2.325 0.000 0.184 620 N C 1.809 177.263 175.510 -0.094 0.000 1.018 620 N CA 1.267 54.301 53.050 -0.027 0.000 0.858 620 N CB -0.231 38.279 38.487 0.038 0.000 0.989 620 N HN 0.345 nan 8.380 nan 0.000 0.426 621 R N 0.239 120.694 120.500 -0.076 0.000 2.075 621 R HA 0.070 3.015 4.340 -2.325 0.000 0.232 621 R C 2.082 178.304 176.300 -0.129 0.000 1.126 621 R CA 1.263 57.318 56.100 -0.076 0.000 0.963 621 R CB -0.317 29.958 30.300 -0.041 0.000 0.858 621 R HN 0.179 nan 8.270 nan 0.000 0.435 622 A N 1.233 123.933 122.820 -0.200 0.000 1.898 622 A HA -0.192 2.733 4.320 -2.325 0.000 0.216 622 A C 1.809 179.214 177.584 -0.299 0.000 1.181 622 A CA 1.632 53.516 52.037 -0.255 0.000 0.620 622 A CB -0.559 18.222 19.000 -0.364 0.000 0.819 622 A HN 0.291 nan 8.150 nan 0.000 0.442 623 N N -0.876 117.592 118.700 -0.386 0.000 2.571 623 N HA -0.040 3.304 4.740 -2.325 0.000 0.189 623 N C 1.715 177.117 175.510 -0.179 0.000 1.154 623 N CA 1.193 54.036 53.050 -0.346 0.000 0.907 623 N CB -0.276 37.969 38.487 -0.404 0.000 0.977 623 N HN 0.510 nan 8.380 nan 0.000 0.449 624 R N 0.174 120.590 120.500 -0.139 0.000 2.048 624 R HA 0.349 3.294 4.340 -2.325 0.000 0.224 624 R C 2.299 178.556 176.300 -0.072 0.000 1.163 624 R CA 1.187 57.237 56.100 -0.083 0.000 0.956 624 R CB -1.564 28.699 30.300 -0.061 0.000 0.849 624 R HN 0.292 nan 8.270 nan 0.000 0.435 625 A N 0.506 123.281 122.820 -0.075 0.000 2.076 625 A HA 0.154 3.078 4.320 -2.325 0.000 0.220 625 A C 1.725 179.272 177.584 -0.061 0.000 1.160 625 A CA 1.258 53.260 52.037 -0.057 0.000 0.653 625 A CB -0.807 18.162 19.000 -0.052 0.000 0.801 625 A HN 0.408 nan 8.150 nan 0.000 0.455 721 L N 1.324 122.647 121.223 0.166 0.000 2.740 721 L HA 0.086 3.031 4.340 -2.325 0.000 0.242 721 L C 0.730 177.780 176.870 0.299 0.000 1.175 721 L CA 1.679 56.675 54.840 0.260 0.000 0.859 721 L CB -1.610 40.591 42.059 0.236 0.000 0.992 721 L HN 0.710 nan 8.230 nan 0.000 0.454 725 D N 6.107 126.091 120.400 -0.694 0.000 2.389 725 D HA 0.073 3.317 4.640 -2.325 0.000 0.263 725 D C -1.240 174.604 176.300 -0.760 0.000 1.255 725 D CA -1.336 51.945 54.000 -1.198 0.000 0.914 725 D CB 1.385 41.966 40.800 -0.365 0.000 1.116 725 D HN 0.274 nan 8.370 nan 0.000 0.502 726 P HA -0.178 nan 4.420 nan 0.000 0.219 726 P C 1.194 178.141 177.300 -0.588 0.000 1.146 726 P CA 0.863 63.429 63.100 -0.890 0.000 0.808 726 P CB 0.325 30.938 31.700 -1.812 0.000 0.779 727 R N -0.388 119.693 120.500 -0.698 0.000 2.127 727 R HA -0.087 2.858 4.340 -2.325 0.000 0.238 727 R C 2.580 178.591 176.300 -0.481 0.000 1.134 727 R CA 1.156 56.816 56.100 -0.732 0.000 0.975 727 R CB -0.811 28.745 30.300 -1.239 0.000 0.865 727 R HN 0.271 nan 8.270 nan 0.000 0.447 728 I N -0.169 120.248 120.570 -0.255 0.000 2.163 728 I HA -0.279 2.496 4.170 -2.325 0.000 0.243 728 I C 1.964 178.101 176.117 0.034 0.000 1.085 728 I CA 1.461 62.789 61.300 0.046 0.000 1.347 728 I CB -0.370 37.632 38.000 0.002 0.000 1.044 728 I HN 0.148 nan 8.210 nan 0.000 0.408 729 T N 0.128 114.664 114.554 -0.030 0.000 2.985 729 T HA -0.041 2.914 4.350 -2.325 0.000 0.266 729 T C 1.964 176.676 174.700 0.019 0.000 1.076 729 T CA 0.668 62.790 62.100 0.036 0.000 1.135 729 T CB 0.032 68.884 68.868 -0.028 0.000 0.890 729 T HN 0.084 nan 8.240 nan 0.000 0.480 730 V N 1.589 121.472 119.914 -0.052 0.000 2.358 730 V HA -0.131 2.593 4.120 -2.325 0.000 0.246 730 V C 2.799 178.888 176.094 -0.009 0.000 1.047 730 V CA 1.676 63.941 62.300 -0.059 0.000 1.035 730 V CB -1.021 30.709 31.823 -0.155 0.000 0.658 730 V HN 0.503 nan 8.190 nan 0.000 0.452 731 A N -0.861 121.976 122.820 0.028 0.000 1.845 731 A HA -0.289 2.635 4.320 -2.325 0.000 0.215 731 A C 1.978 179.602 177.584 0.067 0.000 1.195 731 A CA 2.013 54.090 52.037 0.067 0.000 0.616 731 A CB -1.082 18.025 19.000 0.178 0.000 0.832 731 A HN 0.705 nan 8.150 nan 0.000 0.443 732 W N 0.182 121.446 121.300 -0.060 0.000 2.321 732 W HA -0.276 4.670 4.660 0.475 0.000 0.306 732 W C 2.335 178.843 176.519 -0.018 0.000 1.217 732 W CA 2.051 59.372 57.345 -0.040 0.000 1.257 732 W CB -0.653 28.896 29.460 0.148 0.000 1.145 732 W HN 0.364 nan 8.180 nan 0.000 0.509 733 C N 0.597 120.056 119.300 0.265 0.000 2.422 733 C HA -0.148 2.917 4.460 -2.325 0.000 0.279 733 C C 2.663 177.596 174.990 -0.095 0.000 1.305 733 C CA 1.546 60.585 59.018 0.036 0.000 1.757 733 C CB -1.130 26.638 27.740 0.047 0.000 1.962 733 C HN 0.336 nan 8.230 nan 0.000 0.499 734 K N 0.758 121.097 120.400 -0.101 0.000 2.021 734 K HA -0.052 2.873 4.320 -2.325 0.000 0.205 734 K C 2.586 179.066 176.600 -0.201 0.000 1.047 734 K CA 1.621 57.834 56.287 -0.122 0.000 0.943 734 K CB -0.291 32.150 32.500 -0.098 0.000 0.725 734 K HN 0.386 nan 8.250 nan 0.000 0.439 735 K N 0.704 120.891 120.400 -0.354 0.000 2.113 735 K HA -0.184 2.741 4.320 -2.325 0.000 0.208 735 K C 1.463 177.738 176.600 -0.542 0.000 1.047 735 K CA 1.915 57.834 56.287 -0.615 0.000 0.928 735 K CB -1.279 30.578 32.500 -1.070 0.000 0.716 735 K HN 0.453 nan 8.250 nan 0.000 0.446 736 W N -0.596 120.520 121.300 -0.308 0.000 3.239 736 W HA 0.360 3.582 4.660 -2.398 0.000 0.368 736 W C 1.419 177.761 176.519 -0.295 0.000 1.154 736 W CA -0.278 56.840 57.345 -0.378 0.000 1.860 736 W CB 0.323 29.357 29.460 -0.710 0.000 1.094 736 W HN 0.510 nan 8.180 nan 0.000 0.643 737 G N 1.211 109.993 108.800 -0.030 0.000 2.212 737 G HA2 -0.336 2.229 3.960 -2.325 0.000 0.267 737 G HA3 -0.336 2.229 3.960 -2.325 0.000 0.267 737 G C 0.010 174.873 174.900 -0.062 0.000 1.002 737 G CA 0.344 45.418 45.100 -0.043 0.000 0.729 737 G HN 0.094 nan 8.290 nan 0.000 0.517 738 V N 2.842 122.695 119.914 -0.102 0.000 2.427 738 V HA 0.314 3.039 4.120 -2.325 0.000 0.268 738 V C -0.965 175.089 176.094 -0.066 0.000 1.046 738 V CA -1.359 60.880 62.300 -0.102 0.000 0.970 738 V CB 1.049 32.770 31.823 -0.169 0.000 1.001 738 V HN 0.280 nan 8.190 nan 0.000 0.476 739 P HA 0.075 nan 4.420 nan 0.000 0.262 739 P C 1.161 178.432 177.300 -0.049 0.000 1.182 739 P CA 0.243 63.320 63.100 -0.039 0.000 0.761 739 P CB 0.982 32.664 31.700 -0.029 0.000 0.795 740 I N 2.202 122.746 120.570 -0.043 0.000 2.315 740 I HA -0.308 2.466 4.170 -2.325 0.000 0.251 740 I C 2.691 178.786 176.117 -0.038 0.000 1.125 740 I CA 2.180 63.444 61.300 -0.059 0.000 1.392 740 I CB -1.171 36.832 38.000 0.005 0.000 1.065 740 I HN 0.401 nan 8.210 nan 0.000 0.424 741 E N 1.596 121.792 120.200 -0.006 0.000 2.219 741 E HA -0.284 2.671 4.350 -2.325 0.000 0.198 741 E C 2.339 178.933 176.600 -0.010 0.000 0.998 741 E CA 1.968 58.374 56.400 0.009 0.000 0.818 741 E CB -0.958 28.746 29.700 0.006 0.000 0.741 741 E HN 0.680 nan 8.360 nan 0.000 0.477 742 K N 0.044 120.419 120.400 -0.042 0.000 2.288 742 K HA 0.310 3.235 4.320 -2.325 0.000 0.201 742 K C 2.091 178.634 176.600 -0.095 0.000 1.048 742 K CA 1.220 57.476 56.287 -0.052 0.000 0.956 742 K CB -0.237 32.235 32.500 -0.047 0.000 0.746 742 K HN 0.588 nan 8.250 nan 0.000 0.461 743 I N -1.919 118.545 120.570 -0.177 0.000 3.443 743 I HA 0.209 2.984 4.170 -2.325 0.000 0.277 743 I C -0.105 175.952 176.117 -0.101 0.000 1.169 743 I CA -0.348 60.765 61.300 -0.312 0.000 1.419 743 I CB 0.531 38.088 38.000 -0.739 0.000 1.331 743 I HN 0.136 nan 8.210 nan 0.000 0.458 744 Y N 3.040 123.312 120.300 -0.046 0.000 2.330 744 Y HA 0.268 3.453 4.550 -2.273 0.000 0.336 744 Y C 0.388 176.281 175.900 -0.012 0.000 1.036 744 Y CA -2.315 55.785 58.100 -0.001 0.000 1.125 744 Y CB 0.200 38.682 38.460 0.037 0.000 1.194 744 Y HN 0.183 nan 8.280 nan 0.000 0.469 745 N N 1.037 119.826 118.700 0.149 0.000 2.322 745 N HA 0.187 3.532 4.740 -2.325 0.000 0.270 745 N C 1.178 176.707 175.510 0.032 0.000 1.286 745 N CA 0.217 53.306 53.050 0.064 0.000 0.948 745 N CB 0.240 38.748 38.487 0.035 0.000 1.164 745 N HN 0.534 nan 8.380 nan 0.000 0.551 746 K N -0.543 119.865 120.400 0.013 0.000 2.034 746 K HA -0.185 2.740 4.320 -2.325 0.000 0.214 746 K C 2.127 178.708 176.600 -0.032 0.000 1.051 746 K CA 2.728 59.014 56.287 -0.001 0.000 0.931 746 K CB -2.063 30.438 32.500 0.003 0.000 0.715 746 K HN 0.762 nan 8.250 nan 0.000 0.446 747 T N 0.730 115.254 114.554 -0.050 0.000 2.821 747 T HA -0.134 2.821 4.350 -2.325 0.000 0.267 747 T C 2.254 176.838 174.700 -0.193 0.000 1.046 747 T CA 1.463 63.506 62.100 -0.095 0.000 1.139 747 T CB -0.163 68.655 68.868 -0.083 0.000 0.871 747 T HN 0.651 nan 8.240 nan 0.000 0.454 748 Q N 0.455 120.125 119.800 -0.218 0.000 2.119 748 Q HA 0.019 2.964 4.340 -2.325 0.000 0.201 748 Q C 2.604 178.362 176.000 -0.405 0.000 0.972 748 Q CA 0.970 56.503 55.803 -0.451 0.000 0.847 748 Q CB -0.079 28.464 28.738 -0.326 0.000 0.903 748 Q HN 0.438 nan 8.270 nan 0.000 0.433 749 R N 0.396 120.807 120.500 -0.150 0.000 2.115 749 R HA -0.101 2.844 4.340 -2.325 0.000 0.230 749 R C 1.975 178.218 176.300 -0.094 0.000 1.111 749 R CA 0.821 56.884 56.100 -0.063 0.000 0.976 749 R CB -0.058 30.250 30.300 0.013 0.000 0.870 749 R HN 0.278 nan 8.270 nan 0.000 0.445 750 E N 1.204 121.339 120.200 -0.109 0.000 2.017 750 E HA -0.211 2.744 4.350 -2.325 0.000 0.193 750 E C 1.873 178.411 176.600 -0.104 0.000 0.997 750 E CA 1.179 57.534 56.400 -0.076 0.000 0.804 750 E CB -0.179 29.480 29.700 -0.069 0.000 0.757 750 E HN 0.257 nan 8.360 nan 0.000 0.448 751 K N -0.011 120.247 120.400 -0.237 0.000 2.063 751 K HA -0.121 2.804 4.320 -2.325 0.000 0.208 751 K C 1.303 177.772 176.600 -0.219 0.000 1.048 751 K CA 1.144 57.256 56.287 -0.292 0.000 0.928 751 K CB -0.106 32.038 32.500 -0.594 0.000 0.713 751 K HN -0.020 nan 8.250 nan 0.000 0.442 752 F N 0.645 120.427 119.950 -0.279 0.000 2.663 752 F HA 0.324 3.456 4.527 -2.326 0.000 0.299 752 F C 1.629 177.117 175.800 -0.521 0.000 1.143 752 F CA -0.451 57.203 58.000 -0.575 0.000 1.387 752 F CB -0.474 38.102 39.000 -0.707 0.000 1.019 752 F HN 0.070 nan 8.300 nan 0.000 0.523 753 A N 1.481 124.248 122.820 -0.087 0.000 1.958 753 A HA -0.211 2.714 4.320 -2.325 0.000 0.221 753 A C 2.157 179.724 177.584 -0.028 0.000 1.178 753 A CA 1.908 53.927 52.037 -0.031 0.000 0.642 753 A CB -1.201 17.822 19.000 0.038 0.000 0.816 753 A HN 0.708 nan 8.150 nan 0.000 0.453 754 W N -1.237 120.047 121.300 -0.026 0.000 2.418 754 W HA 0.116 3.389 4.660 -2.312 0.000 0.292 754 W C 1.926 178.311 176.519 -0.223 0.000 1.213 754 W CA 1.019 58.285 57.345 -0.131 0.000 1.283 754 W CB -1.006 28.374 29.460 -0.134 0.000 1.119 754 W HN 0.366 nan 8.180 nan 0.000 0.542 755 A N 1.645 123.968 122.820 -0.827 0.000 1.930 755 A HA -0.025 2.900 4.320 -2.325 0.000 0.215 755 A C 2.143 179.473 177.584 -0.423 0.000 1.176 755 A CA 1.434 52.955 52.037 -0.859 0.000 0.632 755 A CB -0.935 17.224 19.000 -1.402 0.000 0.819 755 A HN 0.288 nan 8.150 nan 0.000 0.445 756 I N -0.471 119.913 120.570 -0.310 0.000 2.361 756 I HA -0.233 2.542 4.170 -2.325 0.000 0.251 756 I C 2.050 178.106 176.117 -0.101 0.000 1.133 756 I CA 2.069 63.282 61.300 -0.145 0.000 1.413 756 I CB -0.172 37.786 38.000 -0.070 0.000 1.073 756 I HN 0.417 nan 8.210 nan 0.000 0.424 757 D N 0.316 120.662 120.400 -0.089 0.000 2.355 757 D HA -0.035 3.210 4.640 -2.325 0.000 0.206 757 D C 1.876 178.144 176.300 -0.054 0.000 1.010 757 D CA 0.224 54.194 54.000 -0.050 0.000 0.875 757 D CB 0.230 41.019 40.800 -0.018 0.000 0.966 757 D HN 0.272 nan 8.370 nan 0.000 0.512 758 M N -0.975 118.574 119.600 -0.086 0.000 2.475 758 M HA 0.540 3.624 4.480 -2.325 0.000 0.261 758 M C -0.430 175.825 176.300 -0.074 0.000 1.177 758 M CA -0.386 54.867 55.300 -0.079 0.000 0.979 758 M CB 1.112 33.631 32.600 -0.135 0.000 1.482 758 M HN -0.106 nan 8.290 nan 0.000 0.484 759 A N 0.269 123.030 122.820 -0.099 0.000 2.414 759 A HA 0.771 3.696 4.320 -2.325 0.000 0.306 759 A C -1.119 176.443 177.584 -0.036 0.000 1.054 759 A CA 0.088 52.075 52.037 -0.083 0.000 0.724 759 A CB 0.907 19.742 19.000 -0.274 0.000 1.267 759 A HN 0.543 nan 8.150 nan 0.000 0.418 760 D N 0.182 120.600 120.400 0.030 0.000 2.414 760 D HA 0.599 3.844 4.640 -2.325 0.000 0.241 760 D C 0.897 177.207 176.300 0.016 0.000 1.008 760 D CA 0.265 54.270 54.000 0.009 0.000 1.001 760 D CB 0.763 41.567 40.800 0.006 0.000 1.277 760 D HN 1.153 nan 8.370 nan 0.000 0.538 761 E N -0.363 119.810 120.200 -0.045 0.000 2.444 761 E HA -0.155 2.799 4.350 -2.325 0.000 0.204 761 E C 1.218 177.769 176.600 -0.082 0.000 1.049 761 E CA 1.893 58.228 56.400 -0.108 0.000 0.872 761 E CB -0.845 28.746 29.700 -0.182 0.000 0.791 761 E HN 0.643 nan 8.360 nan 0.000 0.548 762 D N -2.373 118.015 120.400 -0.019 0.000 2.350 762 D HA 0.002 3.247 4.640 -2.325 0.000 0.213 762 D C 0.539 176.857 176.300 0.031 0.000 1.031 762 D CA -0.470 53.523 54.000 -0.011 0.000 0.861 762 D CB -0.852 39.945 40.800 -0.006 0.000 0.926 762 D HN 0.513 nan 8.370 nan 0.000 0.520 763 Y N 1.845 122.131 120.300 -0.023 0.000 2.712 763 Y HA 0.276 3.426 4.550 -2.333 0.000 0.333 763 Y C 0.263 176.184 175.900 0.034 0.000 1.225 763 Y CA 0.962 59.068 58.100 0.009 0.000 1.499 763 Y CB 0.267 38.732 38.460 0.009 0.000 1.288 763 Y HN 0.136 nan 8.280 nan 0.000 0.575 764 E N 7.414 127.090 120.200 -0.873 0.000 2.302 764 E HA 0.338 3.293 4.350 -2.325 0.000 0.263 764 E C -1.095 175.030 176.600 -0.792 0.000 0.897 764 E CA -0.780 55.293 56.400 -0.545 0.000 0.809 764 E CB 0.382 29.939 29.700 -0.239 0.000 1.270 764 E HN 0.659 nan 8.360 nan 0.000 0.410 765 F N 0.000 119.618 119.950 -0.553 0.000 2.286 765 F HA 0.000 3.135 4.527 -2.319 0.000 0.279 765 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 765 F CB 0.000 39.056 39.000 0.094 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574