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 2qtl_1_A DATA FIRST_RESID 217 DATA SEQUENCE SNVVIEDFES SLTRSVPPLS QASLNIPGLP PEYLQVHLQE SXXXXXXXXX DATA SEQUENCE XXXXXPVFQV PISKAVQLTT NDAIKTTLLV ELDISNTDFS YQPGDAFSVI DATA SEQUENCE CPNSDSEVQS LLQRLQLEDK REHXVLLKIK ADTKKKGATL PQHIPAGXSL DATA SEQUENCE QFIFTWCLEI RAIPKKAFLR ALVDYTSDSA EKRRLQELCS KQGAADYSRF DATA SEQUENCE VRDAXACLLD LLLAFPSCQP PLSLLLEHLP KLQPRPYSCA SSSLFHPGKL DATA SEQUENCE HFVFNIVEFL STATTEVLRK GVCTGWLALL VASVLXXXXX XXXXXXXXXL DATA SEQUENCE APKISIFPRT TNSFHLPDDP SIPIIMVGPG TGIAPFIGFL QHREKLQEQH DATA SEQUENCE PDGNFGAMWL FFGCRHKDRD YLFRKELRHF LKHGILTHLK VSFSRDAPXX DATA SEQUENCE XXXXPAKYVQ DNIQLHGQQV ARILLQENGH IYVCGDAKNM AKDVHDALVQ DATA SEQUENCE IISKEVGVEK LEAMKTLATL KEEKRYLQDI WS 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 217 S HA 0.000 nan 4.470 nan 0.000 0.327 217 S C 0.000 174.590 174.600 -0.016 0.000 1.055 217 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 217 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 218 N N 1.645 120.335 118.700 -0.018 0.000 2.509 218 N HA 0.481 5.220 4.740 -0.002 0.000 0.287 218 N C -0.818 174.677 175.510 -0.026 0.000 1.121 218 N CA -0.728 52.309 53.050 -0.022 0.000 0.977 218 N CB 1.392 39.865 38.487 -0.023 0.000 1.167 218 N HN 0.353 nan 8.380 nan 0.000 0.476 219 V N 2.396 122.292 119.914 -0.031 0.000 2.405 219 V HA 0.142 4.261 4.120 -0.002 0.000 0.264 219 V C -0.200 175.867 176.094 -0.044 0.000 1.048 219 V CA -0.239 62.038 62.300 -0.038 0.000 0.966 219 V CB 0.190 31.988 31.823 -0.042 0.000 1.015 219 V HN 0.369 nan 8.190 nan 0.000 0.477 220 V N 7.283 127.169 119.914 -0.046 0.000 2.409 220 V HA 0.517 4.636 4.120 -0.002 0.000 0.291 220 V C -0.100 175.948 176.094 -0.077 0.000 1.020 220 V CA -0.440 61.827 62.300 -0.056 0.000 0.848 220 V CB 1.837 33.634 31.823 -0.044 0.000 0.990 220 V HN 0.640 nan 8.190 nan 0.000 0.430 221 I N 3.771 124.281 120.570 -0.101 0.000 2.404 221 I HA 0.461 4.630 4.170 -0.002 0.000 0.293 221 I C 0.328 176.318 176.117 -0.211 0.000 0.992 221 I CA -0.588 60.623 61.300 -0.147 0.000 1.149 221 I CB 1.944 39.864 38.000 -0.134 0.000 1.315 221 I HN 0.604 nan 8.210 nan 0.000 0.446 222 E N 3.326 123.316 120.200 -0.350 0.000 2.371 222 E HA -0.004 4.345 4.350 -0.002 0.000 0.257 222 E C 0.142 176.406 176.600 -0.560 0.000 1.134 222 E CA -0.421 55.675 56.400 -0.508 0.000 0.919 222 E CB 1.115 30.331 29.700 -0.807 0.000 1.025 222 E HN 0.505 nan 8.360 nan 0.000 0.438 223 D N 0.814 120.984 120.400 -0.384 0.000 2.218 223 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 223 D C 1.341 177.563 176.300 -0.129 0.000 0.976 223 D CA 0.968 54.862 54.000 -0.177 0.000 0.853 223 D CB 0.086 40.862 40.800 -0.040 0.000 0.939 223 D HN 0.448 nan 8.370 nan 0.000 0.481 224 F N -0.052 119.903 119.950 0.009 0.000 2.789 224 F HA 0.352 4.878 4.527 -0.002 0.000 0.300 224 F C 0.336 176.149 175.800 0.022 0.000 1.132 224 F CA -0.479 57.531 58.000 0.017 0.000 1.404 224 F CB -0.891 38.121 39.000 0.019 0.000 1.114 224 F HN -0.256 nan 8.300 nan 0.000 0.584 225 E N 2.496 122.579 120.200 -0.195 0.000 2.129 225 E HA 0.230 4.579 4.350 -0.002 0.000 0.283 225 E C 0.025 176.618 176.600 -0.013 0.000 1.080 225 E CA -0.319 56.055 56.400 -0.044 0.000 0.867 225 E CB 0.706 30.304 29.700 -0.170 0.000 1.056 225 E HN 0.370 nan 8.360 nan 0.000 0.404 226 S N 2.219 117.961 115.700 0.070 0.000 2.646 226 S HA 0.681 5.150 4.470 -0.002 0.000 0.276 226 S C 0.066 174.566 174.600 -0.166 0.000 1.222 226 S CA -0.713 57.484 58.200 -0.005 0.000 1.014 226 S CB 1.625 64.910 63.200 0.141 0.000 0.991 226 S HN 0.512 nan 8.310 nan 0.000 0.533 227 S N 0.574 115.902 115.700 -0.621 0.000 2.703 227 S HA 0.398 4.867 4.470 -0.002 0.000 0.273 227 S C 0.330 174.135 174.600 -1.325 0.000 1.178 227 S CA -0.502 57.127 58.200 -0.951 0.000 0.838 227 S CB 0.323 63.292 63.200 -0.385 0.000 1.178 227 S HN 0.883 nan 8.310 nan 0.000 0.494 228 L N 1.687 122.371 121.223 -0.900 0.000 2.051 228 L HA -0.053 4.286 4.340 -0.002 0.000 0.214 228 L C 2.420 179.154 176.870 -0.227 0.000 1.076 228 L CA 3.200 57.787 54.840 -0.420 0.000 0.758 228 L CB -1.285 40.668 42.059 -0.176 0.000 0.890 228 L HN 1.094 nan 8.230 nan 0.000 0.433 229 T N -3.589 110.783 114.554 -0.302 0.000 3.100 229 T HA 0.108 4.457 4.350 -0.002 0.000 0.253 229 T C 0.949 175.609 174.700 -0.066 0.000 1.118 229 T CA -0.108 61.876 62.100 -0.194 0.000 1.058 229 T CB -0.183 68.472 68.868 -0.356 0.000 0.953 229 T HN 0.350 nan 8.240 nan 0.000 0.515 230 R N 1.542 121.950 120.500 -0.153 0.000 2.515 230 R HA 0.461 4.800 4.340 -0.002 0.000 0.291 230 R C -0.930 175.313 176.300 -0.096 0.000 1.046 230 R CA -0.321 55.720 56.100 -0.098 0.000 0.914 230 R CB 1.633 31.868 30.300 -0.108 0.000 1.191 230 R HN 0.325 nan 8.270 nan 0.000 0.435 231 S N 2.211 117.903 115.700 -0.014 0.000 2.672 231 S HA 0.673 5.142 4.470 -0.002 0.000 0.276 231 S C 0.289 174.913 174.600 0.040 0.000 1.207 231 S CA -0.601 57.620 58.200 0.035 0.000 1.002 231 S CB 1.759 64.997 63.200 0.064 0.000 0.998 231 S HN 0.454 nan 8.310 nan 0.000 0.542 232 V N -3.352 116.604 119.914 0.071 0.000 3.103 232 V HA 0.738 4.857 4.120 -0.002 0.000 0.318 232 V C -3.120 173.014 176.094 0.067 0.000 1.114 232 V CA -3.181 59.161 62.300 0.070 0.000 1.020 232 V CB 0.438 32.319 31.823 0.096 0.000 1.085 232 V HN 0.697 nan 8.190 nan 0.000 0.446 233 P HA 0.251 nan 4.420 nan 0.000 0.267 233 P C -2.117 175.216 177.300 0.055 0.000 1.200 233 P CA -0.581 62.549 63.100 0.050 0.000 0.772 233 P CB -0.091 31.635 31.700 0.043 0.000 0.855 234 P HA 0.007 nan 4.420 nan 0.000 0.230 234 P C 1.270 178.594 177.300 0.041 0.000 1.168 234 P CA 0.270 63.394 63.100 0.039 0.000 0.793 234 P CB -0.065 31.655 31.700 0.034 0.000 0.851 235 L N 1.246 122.501 121.223 0.053 0.000 2.042 235 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 235 L C 2.223 179.120 176.870 0.045 0.000 1.076 235 L CA 2.425 57.297 54.840 0.054 0.000 0.749 235 L CB -1.434 40.671 42.059 0.075 0.000 0.893 235 L HN 0.020 nan 8.230 nan 0.000 0.432 236 S N -1.429 114.298 115.700 0.045 0.000 2.419 236 S HA -0.231 4.238 4.470 -0.002 0.000 0.233 236 S C 1.688 176.304 174.600 0.026 0.000 1.016 236 S CA 1.374 59.596 58.200 0.035 0.000 0.974 236 S CB -0.539 62.681 63.200 0.034 0.000 0.786 236 S HN 0.753 nan 8.310 nan 0.000 0.492 237 Q N 0.572 120.388 119.800 0.026 0.000 2.247 237 Q HA 0.486 4.825 4.340 -0.002 0.000 0.211 237 Q C 0.540 176.551 176.000 0.018 0.000 0.861 237 Q CA 0.102 55.917 55.803 0.020 0.000 0.949 237 Q CB 0.468 29.218 28.738 0.020 0.000 1.115 237 Q HN 0.653 nan 8.270 nan 0.000 0.507 238 A N 1.152 123.984 122.820 0.021 0.000 2.445 238 A HA 0.233 4.552 4.320 -0.002 0.000 0.242 238 A C 0.177 177.769 177.584 0.013 0.000 1.075 238 A CA -0.089 51.959 52.037 0.018 0.000 0.777 238 A CB 0.585 19.599 19.000 0.023 0.000 1.013 238 A HN 0.090 nan 8.150 nan 0.000 0.493 239 S N 0.773 116.479 115.700 0.010 0.000 2.531 239 S HA 0.395 4.864 4.470 -0.002 0.000 0.279 239 S C -0.112 174.492 174.600 0.006 0.000 1.305 239 S CA -0.149 58.055 58.200 0.006 0.000 1.058 239 S CB -0.237 62.966 63.200 0.005 0.000 0.899 239 S HN 0.467 nan 8.310 nan 0.000 0.493 240 L N 4.423 125.648 121.223 0.003 0.000 2.295 240 L HA 0.447 4.786 4.340 -0.002 0.000 0.285 240 L C 0.100 176.969 176.870 -0.002 0.000 1.035 240 L CA -0.748 54.093 54.840 0.002 0.000 0.806 240 L CB 0.945 43.004 42.059 -0.001 0.000 1.214 240 L HN 0.512 nan 8.230 nan 0.000 0.426 241 N N 4.840 123.539 118.700 -0.002 0.000 2.500 241 N HA 0.403 5.142 4.740 -0.002 0.000 0.236 241 N C -0.635 174.869 175.510 -0.009 0.000 1.022 241 N CA -0.133 52.914 53.050 -0.005 0.000 0.935 241 N CB 1.574 40.058 38.487 -0.005 0.000 1.147 241 N HN 0.447 nan 8.380 nan 0.000 0.512 242 I N 3.490 124.054 120.570 -0.010 0.000 2.353 242 I HA 0.254 4.423 4.170 -0.002 0.000 0.293 242 I C -1.567 174.544 176.117 -0.011 0.000 0.992 242 I CA -1.802 59.490 61.300 -0.013 0.000 1.268 242 I CB 1.223 39.214 38.000 -0.015 0.000 1.387 242 I HN 0.198 nan 8.210 nan 0.000 0.478 243 P HA 0.113 nan 4.420 nan 0.000 0.270 243 P C 0.019 177.320 177.300 0.003 0.000 1.223 243 P CA -0.306 62.790 63.100 -0.006 0.000 0.785 243 P CB 0.373 32.067 31.700 -0.009 0.000 0.923 244 G N 1.131 109.936 108.800 0.009 0.000 2.491 244 G HA2 0.250 4.209 3.960 -0.002 0.000 0.238 244 G HA3 0.250 4.209 3.960 -0.002 0.000 0.238 244 G C -0.450 174.469 174.900 0.032 0.000 1.277 244 G CA -0.502 44.608 45.100 0.016 0.000 0.851 244 G HN 0.567 nan 8.290 nan 0.000 0.573 245 L N 3.307 124.551 121.223 0.036 0.000 2.410 245 L HA 0.366 4.705 4.340 -0.002 0.000 0.273 245 L C -1.705 175.216 176.870 0.086 0.000 1.144 245 L CA -1.230 53.645 54.840 0.059 0.000 0.863 245 L CB 0.365 42.452 42.059 0.046 0.000 1.140 245 L HN 0.271 nan 8.230 nan 0.000 0.463 246 P HA 0.161 nan 4.420 nan 0.000 0.266 246 P C -2.591 174.801 177.300 0.155 0.000 1.195 246 P CA -0.708 62.486 63.100 0.156 0.000 0.768 246 P CB -0.282 31.575 31.700 0.260 0.000 0.838 247 P HA 0.170 nan 4.420 nan 0.000 0.282 247 P C -0.291 177.131 177.300 0.204 0.000 1.274 247 P CA -0.099 63.080 63.100 0.132 0.000 0.770 247 P CB 0.831 32.583 31.700 0.087 0.000 0.867 248 E N 2.064 122.371 120.200 0.179 0.000 2.404 248 E HA 0.019 4.368 4.350 -0.002 0.000 0.261 248 E C -0.030 176.692 176.600 0.204 0.000 1.074 248 E CA 0.335 56.828 56.400 0.156 0.000 0.917 248 E CB 0.293 30.061 29.700 0.113 0.000 0.965 248 E HN 0.618 nan 8.360 nan 0.000 0.433 249 Y N -0.621 119.679 120.300 0.001 0.000 2.472 249 Y HA 0.317 4.866 4.550 -0.002 0.000 0.283 249 Y C -0.066 175.819 175.900 -0.023 0.000 1.038 249 Y CA -0.469 57.623 58.100 -0.014 0.000 1.126 249 Y CB 0.403 38.846 38.460 -0.029 0.000 1.374 249 Y HN 0.196 nan 8.280 nan 0.000 0.576 250 L N 3.755 124.699 121.223 -0.466 0.000 2.326 250 L HA 0.350 4.689 4.340 -0.002 0.000 0.278 250 L C -0.236 176.536 176.870 -0.163 0.000 1.092 250 L CA -0.326 54.309 54.840 -0.343 0.000 0.810 250 L CB 1.604 43.370 42.059 -0.489 0.000 1.153 250 L HN 0.335 nan 8.230 nan 0.000 0.439 251 Q N 3.259 122.986 119.800 -0.122 0.000 2.333 251 Q HA 0.475 4.814 4.340 -0.002 0.000 0.268 251 Q C -1.830 174.085 176.000 -0.141 0.000 1.007 251 Q CA -0.568 55.175 55.803 -0.100 0.000 0.810 251 Q CB 2.222 30.896 28.738 -0.106 0.000 1.264 251 Q HN 0.438 nan 8.270 nan 0.000 0.452 252 V N 4.626 124.504 119.914 -0.059 0.000 2.459 252 V HA 0.445 4.564 4.120 -0.002 0.000 0.295 252 V C -0.817 175.364 176.094 0.145 0.000 1.029 252 V CA -0.576 61.714 62.300 -0.017 0.000 0.874 252 V CB 1.649 33.482 31.823 0.016 0.000 0.985 252 V HN 0.822 nan 8.190 nan 0.000 0.438 253 H N 4.466 123.545 119.070 0.015 0.000 2.538 253 H HA 0.545 5.100 4.556 -0.002 0.000 0.353 253 H C -0.892 174.464 175.328 0.047 0.000 1.109 253 H CA -0.983 55.081 56.048 0.027 0.000 1.192 253 H CB 2.102 31.879 29.762 0.025 0.000 1.555 253 H HN 0.428 nan 8.280 nan 0.000 0.518 254 L N 3.396 124.728 121.223 0.182 0.000 2.259 254 L HA 0.162 4.501 4.340 -0.002 0.000 0.288 254 L C -0.148 176.870 176.870 0.246 0.000 1.051 254 L CA -0.465 54.483 54.840 0.180 0.000 0.824 254 L CB 0.843 42.959 42.059 0.094 0.000 1.206 254 L HN 0.458 nan 8.230 nan 0.000 0.429 255 Q N 3.494 123.407 119.800 0.188 0.000 2.303 255 Q HA 0.147 4.486 4.340 -0.002 0.000 0.257 255 Q C -0.314 175.650 176.000 -0.060 0.000 0.941 255 Q CA -0.192 55.667 55.803 0.093 0.000 0.931 255 Q CB 1.145 29.916 28.738 0.056 0.000 1.215 255 Q HN 0.465 nan 8.270 nan 0.000 0.437 256 E N 2.570 122.642 120.200 -0.212 0.000 2.376 256 E HA 0.417 4.766 4.350 -0.002 0.000 0.266 256 E C -0.921 175.532 176.600 -0.246 0.000 1.009 256 E CA 0.379 56.453 56.400 -0.542 0.000 0.902 256 E CB 0.395 29.861 29.700 -0.390 0.000 0.972 256 E HN 0.843 nan 8.360 nan 0.000 0.439 273 V N 1.076 120.787 119.914 -0.339 0.000 2.547 273 V HA 0.626 4.744 4.120 -0.002 0.000 0.299 273 V C -0.480 175.414 176.094 -0.333 0.000 1.040 273 V CA -0.334 61.864 62.300 -0.169 0.000 0.913 273 V CB 1.679 33.481 31.823 -0.035 0.000 0.992 273 V HN 0.173 nan 8.190 nan 0.000 0.449 274 F N 2.271 122.304 119.950 0.138 0.000 2.467 274 F HA 0.563 5.090 4.527 -0.002 0.000 0.336 274 F C 0.188 176.014 175.800 0.043 0.000 1.123 274 F CA -0.753 57.293 58.000 0.076 0.000 0.964 274 F CB 1.757 40.785 39.000 0.045 0.000 1.136 274 F HN 0.346 nan 8.300 nan 0.000 0.447 275 Q N 2.879 122.794 119.800 0.191 0.000 2.296 275 Q HA 0.567 4.906 4.340 -0.002 0.000 0.257 275 Q C -0.789 175.279 176.000 0.113 0.000 0.942 275 Q CA -0.513 55.370 55.803 0.134 0.000 0.939 275 Q CB 1.653 30.447 28.738 0.094 0.000 1.198 275 Q HN 0.525 nan 8.270 nan 0.000 0.429 276 V N 0.655 120.616 119.914 0.079 0.000 2.656 276 V HA 0.813 4.932 4.120 -0.002 0.000 0.307 276 V C -2.655 173.461 176.094 0.036 0.000 1.051 276 V CA -2.873 59.445 62.300 0.031 0.000 0.893 276 V CB 1.902 33.691 31.823 -0.056 0.000 0.999 276 V HN 0.571 nan 8.190 nan 0.000 0.426 277 P HA 0.433 nan 4.420 nan 0.000 0.275 277 P C -0.402 176.907 177.300 0.016 0.000 1.228 277 P CA -0.208 62.908 63.100 0.027 0.000 0.786 277 P CB 1.013 32.727 31.700 0.024 0.000 0.927 278 I N 2.105 122.679 120.570 0.007 0.000 2.379 278 I HA 0.003 4.172 4.170 -0.002 0.000 0.290 278 I C 1.577 177.686 176.117 -0.013 0.000 1.063 278 I CA 0.246 61.543 61.300 -0.005 0.000 1.351 278 I CB 0.506 38.486 38.000 -0.034 0.000 1.410 278 I HN 0.373 nan 8.210 nan 0.000 0.505 279 S N 4.797 120.492 115.700 -0.008 0.000 2.503 279 S HA 0.171 4.640 4.470 -0.002 0.000 0.215 279 S C 0.490 175.072 174.600 -0.030 0.000 1.003 279 S CA -0.062 58.133 58.200 -0.009 0.000 0.910 279 S CB 0.330 63.536 63.200 0.010 0.000 0.790 279 S HN 0.675 nan 8.310 nan 0.000 0.514 280 K N -0.076 120.290 120.400 -0.057 0.000 2.568 280 K HA 0.647 4.966 4.320 -0.002 0.000 0.273 280 K C -2.262 174.255 176.600 -0.139 0.000 0.951 280 K CA -0.451 55.781 56.287 -0.091 0.000 0.854 280 K CB 1.980 34.421 32.500 -0.098 0.000 1.424 280 K HN 0.199 nan 8.250 nan 0.000 0.427 281 A N 1.941 124.671 122.820 -0.150 0.000 2.520 281 A HA 0.699 5.018 4.320 -0.002 0.000 0.298 281 A C -1.701 175.769 177.584 -0.190 0.000 1.051 281 A CA -0.614 51.306 52.037 -0.194 0.000 0.690 281 A CB 1.887 20.784 19.000 -0.171 0.000 1.281 281 A HN 0.268 nan 8.150 nan 0.000 0.402 282 V N 1.853 121.627 119.914 -0.233 0.000 2.686 282 V HA 0.407 4.526 4.120 -0.002 0.000 0.306 282 V C -0.107 175.843 176.094 -0.239 0.000 1.065 282 V CA -0.526 61.647 62.300 -0.212 0.000 0.894 282 V CB 1.749 33.443 31.823 -0.215 0.000 1.004 282 V HN 0.983 nan 8.190 nan 0.000 0.424 283 Q N 3.373 123.057 119.800 -0.194 0.000 2.296 283 Q HA 0.353 4.692 4.340 -0.002 0.000 0.263 283 Q C 0.206 176.091 176.000 -0.192 0.000 1.026 283 Q CA -0.189 55.500 55.803 -0.190 0.000 0.912 283 Q CB 0.902 29.558 28.738 -0.137 0.000 1.198 283 Q HN 0.802 nan 8.270 nan 0.000 0.407 284 L N 2.765 123.851 121.223 -0.227 0.000 2.375 284 L HA 0.078 4.417 4.340 -0.002 0.000 0.215 284 L C 0.973 177.755 176.870 -0.146 0.000 1.108 284 L CA 0.359 55.049 54.840 -0.250 0.000 0.830 284 L CB -0.090 41.751 42.059 -0.363 0.000 0.959 284 L HN 0.639 nan 8.230 nan 0.000 0.457 285 T N -2.578 111.919 114.554 -0.096 0.000 2.943 285 T HA 0.392 4.741 4.350 -0.002 0.000 0.284 285 T C 0.356 175.038 174.700 -0.030 0.000 1.015 285 T CA -0.640 61.443 62.100 -0.028 0.000 1.042 285 T CB 1.552 70.420 68.868 0.000 0.000 1.055 285 T HN 0.116 nan 8.240 nan 0.000 0.500 286 T N 0.514 115.066 114.554 -0.003 0.000 2.802 286 T HA 0.145 4.494 4.350 -0.002 0.000 0.305 286 T C 1.221 175.913 174.700 -0.014 0.000 1.053 286 T CA -0.740 61.352 62.100 -0.013 0.000 1.058 286 T CB 0.114 68.979 68.868 -0.005 0.000 0.988 286 T HN 0.546 nan 8.240 nan 0.000 0.539 287 N N 1.472 120.160 118.700 -0.021 0.000 2.348 287 N HA -0.101 4.638 4.740 -0.002 0.000 0.185 287 N C 1.026 176.531 175.510 -0.009 0.000 1.019 287 N CA 1.265 54.304 53.050 -0.018 0.000 0.880 287 N CB -0.317 38.157 38.487 -0.022 0.000 0.965 287 N HN 0.859 nan 8.380 nan 0.000 0.437 288 D N -0.657 119.738 120.400 -0.008 0.000 2.368 288 D HA 0.154 4.793 4.640 -0.002 0.000 0.218 288 D C 0.207 176.515 176.300 0.013 0.000 1.112 288 D CA -0.347 53.649 54.000 -0.006 0.000 0.834 288 D CB -0.322 40.464 40.800 -0.023 0.000 0.953 288 D HN 0.022 nan 8.370 nan 0.000 0.505 289 A N 1.101 123.939 122.820 0.029 0.000 2.462 289 A HA 0.373 4.692 4.320 -0.002 0.000 0.243 289 A C 1.625 179.248 177.584 0.064 0.000 1.076 289 A CA -0.459 51.617 52.037 0.064 0.000 0.773 289 A CB -0.054 18.987 19.000 0.069 0.000 1.010 289 A HN 0.341 nan 8.150 nan 0.000 0.493 290 I N -0.650 119.973 120.570 0.088 0.000 2.439 290 I HA -0.005 4.164 4.170 -0.002 0.000 0.251 290 I C 0.539 176.703 176.117 0.078 0.000 1.139 290 I CA 1.015 62.362 61.300 0.079 0.000 1.438 290 I CB -0.222 37.833 38.000 0.091 0.000 1.085 290 I HN 0.387 nan 8.210 nan 0.000 0.427 291 K N 1.868 122.321 120.400 0.089 0.000 2.244 291 K HA 0.423 4.742 4.320 -0.002 0.000 0.260 291 K C -0.746 175.895 176.600 0.068 0.000 0.951 291 K CA -0.541 55.800 56.287 0.090 0.000 0.826 291 K CB 1.956 34.524 32.500 0.113 0.000 1.108 291 K HN -0.024 nan 8.250 nan 0.000 0.433 292 T N 2.379 116.963 114.554 0.050 0.000 2.749 292 T HA 0.145 4.494 4.350 -0.002 0.000 0.295 292 T C -0.145 174.536 174.700 -0.031 0.000 0.936 292 T CA -0.084 62.018 62.100 0.004 0.000 1.060 292 T CB 0.590 69.454 68.868 -0.006 0.000 0.904 292 T HN 0.379 nan 8.240 nan 0.000 0.500 293 T N 5.329 119.838 114.554 -0.075 0.000 2.771 293 T HA 0.536 4.885 4.350 -0.002 0.000 0.281 293 T C -0.109 174.403 174.700 -0.313 0.000 0.982 293 T CA -0.617 61.390 62.100 -0.154 0.000 0.978 293 T CB 0.464 69.299 68.868 -0.054 0.000 0.930 293 T HN 0.332 nan 8.240 nan 0.000 0.447 294 L N 3.423 124.287 121.223 -0.597 0.000 2.334 294 L HA 0.629 4.968 4.340 -0.002 0.000 0.276 294 L C -0.500 175.948 176.870 -0.703 0.000 1.014 294 L CA -1.152 53.268 54.840 -0.700 0.000 0.815 294 L CB 1.938 43.437 42.059 -0.934 0.000 1.268 294 L HN 0.444 nan 8.230 nan 0.000 0.428 295 L N 3.204 124.137 121.223 -0.483 0.000 2.282 295 L HA 0.603 4.942 4.340 -0.002 0.000 0.288 295 L C -0.931 175.671 176.870 -0.446 0.000 1.033 295 L CA -0.372 54.235 54.840 -0.389 0.000 0.807 295 L CB 1.595 43.496 42.059 -0.264 0.000 1.209 295 L HN 0.306 nan 8.230 nan 0.000 0.423 296 V N 4.807 124.405 119.914 -0.526 0.000 2.495 296 V HA 0.391 4.510 4.120 -0.002 0.000 0.298 296 V C -0.352 175.581 176.094 -0.268 0.000 1.031 296 V CA -0.640 61.392 62.300 -0.447 0.000 0.871 296 V CB 1.756 33.224 31.823 -0.591 0.000 0.988 296 V HN 0.785 nan 8.190 nan 0.000 0.432 297 E N 4.740 124.836 120.200 -0.174 0.000 2.156 297 E HA 0.597 4.946 4.350 -0.002 0.000 0.279 297 E C -1.468 175.173 176.600 0.068 0.000 0.965 297 E CA -0.569 55.834 56.400 0.006 0.000 0.789 297 E CB 1.270 30.936 29.700 -0.057 0.000 1.098 297 E HN 0.597 nan 8.360 nan 0.000 0.397 298 L N 3.300 124.593 121.223 0.116 0.000 2.325 298 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 298 L C -0.171 176.707 176.870 0.012 0.000 1.023 298 L CA -1.027 53.833 54.840 0.035 0.000 0.811 298 L CB 1.483 43.510 42.059 -0.054 0.000 1.249 298 L HN 0.552 nan 8.230 nan 0.000 0.431 299 D N 3.244 123.644 120.400 0.002 0.000 2.428 299 D HA 0.218 4.857 4.640 -0.002 0.000 0.221 299 D C 0.569 176.860 176.300 -0.016 0.000 1.123 299 D CA -0.362 53.646 54.000 0.013 0.000 0.869 299 D CB 0.996 41.810 40.800 0.023 0.000 1.032 299 D HN 0.503 nan 8.370 nan 0.000 0.506 300 I N 1.061 121.622 120.570 -0.014 0.000 3.861 300 I HA 0.098 4.267 4.170 -0.002 0.000 0.329 300 I C 1.424 177.553 176.117 0.020 0.000 1.321 300 I CA -0.264 61.011 61.300 -0.041 0.000 1.126 300 I CB 0.016 37.977 38.000 -0.065 0.000 1.018 300 I HN 0.152 nan 8.210 nan 0.000 0.407 301 S N 1.252 116.973 115.700 0.035 0.000 2.402 301 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 301 S C 1.490 176.119 174.600 0.048 0.000 1.021 301 S CA 1.284 59.512 58.200 0.046 0.000 0.974 301 S CB -0.681 62.545 63.200 0.043 0.000 0.800 301 S HN 0.597 nan 8.310 nan 0.000 0.484 302 N N 2.337 121.067 118.700 0.050 0.000 2.466 302 N HA 0.196 4.935 4.740 -0.002 0.000 0.251 302 N C -0.231 175.337 175.510 0.097 0.000 1.164 302 N CA 0.298 53.388 53.050 0.066 0.000 0.888 302 N CB 0.082 38.605 38.487 0.060 0.000 1.177 302 N HN 0.728 nan 8.380 nan 0.000 0.498 303 T N -3.770 110.841 114.554 0.095 0.000 2.838 303 T HA 0.326 4.675 4.350 -0.002 0.000 0.292 303 T C -0.253 174.521 174.700 0.123 0.000 1.113 303 T CA -0.776 61.414 62.100 0.150 0.000 1.008 303 T CB 1.175 70.061 68.868 0.031 0.000 1.259 303 T HN 0.057 nan 8.240 nan 0.000 0.520 304 D N -0.296 120.218 120.400 0.190 0.000 2.463 304 D HA 0.194 4.833 4.640 -0.002 0.000 0.224 304 D C -0.123 176.204 176.300 0.044 0.000 1.174 304 D CA -0.676 53.403 54.000 0.132 0.000 0.829 304 D CB -0.637 40.267 40.800 0.173 0.000 0.993 304 D HN 0.434 nan 8.370 nan 0.000 0.497 305 F N 2.521 122.255 119.950 -0.360 0.000 2.495 305 F HA 0.327 4.853 4.527 -0.002 0.000 0.365 305 F C 0.369 176.073 175.800 -0.160 0.000 1.090 305 F CA -0.214 57.478 58.000 -0.512 0.000 1.235 305 F CB 0.748 39.182 39.000 -0.942 0.000 1.119 305 F HN 0.018 nan 8.300 nan 0.000 0.562 306 S N 6.063 121.452 115.700 -0.518 0.000 2.599 306 S HA 0.787 5.256 4.470 -0.002 0.000 0.287 306 S C -1.308 173.058 174.600 -0.390 0.000 1.105 306 S CA -0.552 57.471 58.200 -0.296 0.000 0.899 306 S CB 2.024 65.118 63.200 -0.176 0.000 1.100 306 S HN 0.882 nan 8.310 nan 0.000 0.482 307 Y N -0.980 119.198 120.300 -0.203 0.000 2.638 307 Y HA 0.727 5.276 4.550 -0.002 0.000 0.335 307 Y C -1.218 174.682 175.900 -0.001 0.000 1.155 307 Y CA -1.185 56.857 58.100 -0.096 0.000 1.046 307 Y CB 0.825 39.329 38.460 0.074 0.000 1.303 307 Y HN 0.706 nan 8.280 nan 0.000 0.460 308 Q N 1.935 121.810 119.800 0.125 0.000 2.301 308 Q HA 0.511 4.850 4.340 -0.002 0.000 0.267 308 Q C -2.808 173.363 176.000 0.285 0.000 1.035 308 Q CA -2.486 53.314 55.803 -0.004 0.000 0.856 308 Q CB 2.200 30.803 28.738 -0.224 0.000 1.337 308 Q HN 0.405 nan 8.270 nan 0.000 0.450 309 P HA -0.054 nan 4.420 nan 0.000 0.264 309 P C 0.494 178.143 177.300 0.583 0.000 1.183 309 P CA 1.169 64.504 63.100 0.392 0.000 0.763 309 P CB 0.393 32.271 31.700 0.296 0.000 0.807 310 G N 1.825 110.976 108.800 0.586 0.000 2.217 310 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.246 310 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.246 310 G C 0.124 175.320 174.900 0.494 0.000 0.990 310 G CA -0.182 45.309 45.100 0.650 0.000 0.627 310 G HN 0.497 nan 8.290 nan 0.000 0.522 311 D N 1.186 121.879 120.400 0.489 0.000 2.390 311 D HA 0.567 5.206 4.640 -0.002 0.000 0.236 311 D C 0.750 177.221 176.300 0.285 0.000 1.189 311 D CA 1.193 55.428 54.000 0.391 0.000 0.887 311 D CB 1.046 42.107 40.800 0.435 0.000 1.198 311 D HN 0.881 nan 8.370 nan 0.000 0.444 312 A N 0.746 123.683 122.820 0.196 0.000 2.354 312 A HA 0.775 5.094 4.320 -0.002 0.000 0.321 312 A C -0.998 176.679 177.584 0.155 0.000 1.125 312 A CA -0.742 51.330 52.037 0.057 0.000 0.799 312 A CB 0.869 19.807 19.000 -0.104 0.000 1.293 312 A HN 0.481 nan 8.150 nan 0.000 0.452 313 F N -1.041 118.868 119.950 -0.069 0.000 2.626 313 F HA 0.807 5.333 4.527 -0.002 0.000 0.311 313 F C -0.281 175.351 175.800 -0.280 0.000 1.088 313 F CA -0.837 57.106 58.000 -0.095 0.000 0.949 313 F CB 1.401 40.405 39.000 0.006 0.000 1.322 313 F HN 0.314 nan 8.300 nan 0.000 0.461 314 S N 1.199 116.656 115.700 -0.405 0.000 2.489 314 S HA 0.702 5.171 4.470 -0.002 0.000 0.291 314 S C -0.789 173.594 174.600 -0.362 0.000 1.151 314 S CA -0.707 57.111 58.200 -0.637 0.000 1.082 314 S CB 1.724 64.199 63.200 -1.209 0.000 1.019 314 S HN 0.539 nan 8.310 nan 0.000 0.492 315 V N 4.064 123.875 119.914 -0.172 0.000 2.398 315 V HA 0.405 4.524 4.120 -0.002 0.000 0.286 315 V C -0.225 175.937 176.094 0.113 0.000 1.026 315 V CA -0.619 61.719 62.300 0.064 0.000 0.868 315 V CB 1.333 33.242 31.823 0.144 0.000 0.982 315 V HN 0.774 nan 8.190 nan 0.000 0.443 316 I N 5.553 126.245 120.570 0.204 0.000 2.322 316 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 316 I C 0.301 176.493 176.117 0.126 0.000 1.060 316 I CA -0.034 61.392 61.300 0.211 0.000 1.309 316 I CB 0.367 38.522 38.000 0.259 0.000 1.415 316 I HN 0.745 nan 8.210 nan 0.000 0.492 317 C N 6.319 125.566 119.300 -0.088 0.000 2.529 317 C HA 0.841 5.300 4.460 -0.002 0.000 0.329 317 C C -2.513 172.016 174.990 -0.767 0.000 1.194 317 C CA -2.089 56.520 59.018 -0.682 0.000 1.779 317 C CB 1.713 29.200 27.740 -0.423 0.000 2.322 317 C HN 0.461 nan 8.230 nan 0.000 0.500 318 P HA 0.377 nan 4.420 nan 0.000 0.285 318 P C -1.027 175.786 177.300 -0.812 0.000 1.280 318 P CA -0.359 61.869 63.100 -1.453 0.000 0.862 318 P CB 0.996 31.384 31.700 -2.187 0.000 1.153 319 N N -0.752 117.595 118.700 -0.589 0.000 2.399 319 N HA 0.132 4.871 4.740 -0.002 0.000 0.250 319 N C 0.350 175.696 175.510 -0.273 0.000 1.272 319 N CA -0.056 52.803 53.050 -0.319 0.000 0.928 319 N CB 0.157 38.520 38.487 -0.206 0.000 1.158 319 N HN 0.352 nan 8.380 nan 0.000 0.463 320 S N 0.426 116.049 115.700 -0.127 0.000 2.546 320 S HA -0.052 4.417 4.470 -0.002 0.000 0.290 320 S C 0.555 175.116 174.600 -0.066 0.000 1.290 320 S CA -0.535 57.629 58.200 -0.060 0.000 1.069 320 S CB 0.175 63.367 63.200 -0.014 0.000 0.846 320 S HN 0.407 nan 8.310 nan 0.000 0.495 321 D N 3.348 123.720 120.400 -0.047 0.000 2.123 321 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 321 D C 2.190 178.482 176.300 -0.013 0.000 0.992 321 D CA 1.914 55.897 54.000 -0.028 0.000 0.833 321 D CB -0.591 40.211 40.800 0.003 0.000 0.954 321 D HN 0.740 nan 8.370 nan 0.000 0.455 322 S N 0.485 116.183 115.700 -0.004 0.000 2.383 322 S HA -0.140 4.329 4.470 -0.002 0.000 0.227 322 S C 1.837 176.434 174.600 -0.004 0.000 1.026 322 S CA 0.812 59.010 58.200 -0.002 0.000 0.981 322 S CB -0.312 62.888 63.200 0.001 0.000 0.818 322 S HN 0.278 nan 8.310 nan 0.000 0.472 323 E N 0.852 121.050 120.200 -0.002 0.000 2.051 323 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 323 E C 2.199 178.810 176.600 0.017 0.000 0.991 323 E CA 1.344 57.750 56.400 0.009 0.000 0.799 323 E CB -0.400 29.309 29.700 0.014 0.000 0.748 323 E HN 0.405 nan 8.360 nan 0.000 0.449 324 V N 1.435 121.355 119.914 0.009 0.000 2.295 324 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 324 V C 2.543 178.619 176.094 -0.030 0.000 1.049 324 V CA 2.121 64.434 62.300 0.022 0.000 1.024 324 V CB -0.548 31.283 31.823 0.013 0.000 0.648 324 V HN 0.311 nan 8.190 nan 0.000 0.447 325 Q N -0.097 119.687 119.800 -0.027 0.000 2.050 325 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 325 Q C 2.388 178.362 176.000 -0.043 0.000 0.980 325 Q CA 2.313 58.093 55.803 -0.038 0.000 0.840 325 Q CB -0.145 28.581 28.738 -0.020 0.000 0.898 325 Q HN 0.648 nan 8.270 nan 0.000 0.424 326 S N 0.881 116.565 115.700 -0.025 0.000 2.370 326 S HA -0.164 4.305 4.470 -0.002 0.000 0.226 326 S C 1.781 176.365 174.600 -0.026 0.000 1.033 326 S CA 1.190 59.377 58.200 -0.021 0.000 1.011 326 S CB -0.379 62.815 63.200 -0.009 0.000 0.852 326 S HN 0.369 nan 8.310 nan 0.000 0.457 327 L N 1.894 123.105 121.223 -0.019 0.000 2.027 327 L HA 0.047 4.386 4.340 -0.002 0.000 0.206 327 L C 1.981 178.784 176.870 -0.111 0.000 1.074 327 L CA 1.574 56.403 54.840 -0.018 0.000 0.745 327 L CB -0.771 41.327 42.059 0.064 0.000 0.898 327 L HN 0.282 nan 8.230 nan 0.000 0.433 328 L N -1.119 119.984 121.223 -0.201 0.000 2.046 328 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 328 L C 2.636 179.419 176.870 -0.146 0.000 1.077 328 L CA 1.376 56.057 54.840 -0.264 0.000 0.747 328 L CB -0.612 41.272 42.059 -0.292 0.000 0.896 328 L HN 0.401 nan 8.230 nan 0.000 0.432 329 Q N -0.326 119.416 119.800 -0.096 0.000 2.061 329 Q HA -0.279 4.060 4.340 -0.002 0.000 0.204 329 Q C 2.308 178.277 176.000 -0.052 0.000 0.984 329 Q CA 1.789 57.554 55.803 -0.064 0.000 0.846 329 Q CB -0.181 28.531 28.738 -0.044 0.000 0.902 329 Q HN 0.208 nan 8.270 nan 0.000 0.421 330 R N 0.848 121.321 120.500 -0.044 0.000 2.152 330 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 330 R C 1.458 177.742 176.300 -0.027 0.000 1.117 330 R CA 1.198 57.282 56.100 -0.026 0.000 0.981 330 R CB -0.205 30.089 30.300 -0.010 0.000 0.870 330 R HN 0.247 nan 8.270 nan 0.000 0.451 331 L N 0.164 121.357 121.223 -0.049 0.000 2.592 331 L HA 0.167 4.506 4.340 -0.002 0.000 0.227 331 L C 0.011 176.846 176.870 -0.059 0.000 1.127 331 L CA 0.009 54.819 54.840 -0.049 0.000 0.884 331 L CB -0.066 41.949 42.059 -0.073 0.000 1.065 331 L HN 0.176 nan 8.230 nan 0.000 0.457 332 Q N -0.388 119.376 119.800 -0.059 0.000 2.468 332 Q HA -0.198 4.141 4.340 -0.002 0.000 0.289 332 Q C 0.383 176.336 176.000 -0.079 0.000 1.299 332 Q CA 0.738 56.507 55.803 -0.058 0.000 0.838 332 Q CB -1.651 27.063 28.738 -0.040 0.000 1.195 332 Q HN 0.481 nan 8.270 nan 0.000 0.456 333 L N -1.574 119.585 121.223 -0.106 0.000 2.966 333 L HA 0.158 4.497 4.340 -0.002 0.000 0.262 333 L C 1.787 178.579 176.870 -0.131 0.000 1.165 333 L CA 0.180 54.941 54.840 -0.132 0.000 0.978 333 L CB 0.291 42.247 42.059 -0.172 0.000 1.337 333 L HN 0.146 nan 8.230 nan 0.000 0.563 334 E N 1.732 121.868 120.200 -0.107 0.000 2.118 334 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 334 E C 1.528 178.093 176.600 -0.058 0.000 0.992 334 E CA 1.999 58.349 56.400 -0.083 0.000 0.804 334 E CB 0.047 29.709 29.700 -0.062 0.000 0.741 334 E HN 0.535 nan 8.360 nan 0.000 0.458 335 D N -0.317 120.047 120.400 -0.060 0.000 2.378 335 D HA -0.109 4.530 4.640 -0.002 0.000 0.227 335 D C 0.758 177.019 176.300 -0.065 0.000 1.012 335 D CA 0.572 54.547 54.000 -0.043 0.000 0.905 335 D CB -0.112 40.664 40.800 -0.040 0.000 0.895 335 D HN 0.151 nan 8.370 nan 0.000 0.532 336 K N -0.002 120.324 120.400 -0.122 0.000 2.455 336 K HA 0.181 4.500 4.320 -0.002 0.000 0.206 336 K C 1.748 178.336 176.600 -0.020 0.000 1.027 336 K CA -0.310 55.842 56.287 -0.224 0.000 1.113 336 K CB 0.567 32.826 32.500 -0.402 0.000 0.850 336 K HN 0.106 nan 8.250 nan 0.000 0.503 337 R N 0.430 120.940 120.500 0.018 0.000 2.189 337 R HA -0.036 4.303 4.340 -0.002 0.000 0.223 337 R C 0.657 177.026 176.300 0.115 0.000 1.092 337 R CA 1.160 57.283 56.100 0.038 0.000 0.989 337 R CB 0.067 30.375 30.300 0.012 0.000 0.876 337 R HN 0.031 nan 8.270 nan 0.000 0.457 338 E N 0.563 120.861 120.200 0.163 0.000 2.474 338 E HA 0.064 4.413 4.350 -0.002 0.000 0.195 338 E C -0.245 176.450 176.600 0.159 0.000 1.039 338 E CA 0.103 56.593 56.400 0.149 0.000 0.881 338 E CB 0.062 29.825 29.700 0.106 0.000 0.970 338 E HN 0.436 nan 8.360 nan 0.000 0.486 342 L N 5.335 126.585 121.223 0.045 0.000 2.282 342 L HA 0.667 5.006 4.340 -0.002 0.000 0.288 342 L C -0.613 176.223 176.870 -0.056 0.000 1.033 342 L CA -0.476 54.365 54.840 0.003 0.000 0.807 342 L CB 1.688 43.763 42.059 0.026 0.000 1.209 342 L HN 0.398 nan 8.230 nan 0.000 0.423 343 L N 3.918 125.098 121.223 -0.071 0.000 2.341 343 L HA 0.584 4.923 4.340 -0.002 0.000 0.278 343 L C -0.424 176.385 176.870 -0.102 0.000 1.005 343 L CA -0.608 54.175 54.840 -0.095 0.000 0.818 343 L CB 2.233 44.247 42.059 -0.074 0.000 1.259 343 L HN 0.675 nan 8.230 nan 0.000 0.418 344 K N 2.912 123.238 120.400 -0.124 0.000 2.439 344 K HA 0.597 4.916 4.320 -0.002 0.000 0.260 344 K C -1.259 175.313 176.600 -0.048 0.000 1.032 344 K CA -1.013 55.223 56.287 -0.086 0.000 0.882 344 K CB 2.719 35.149 32.500 -0.116 0.000 1.420 344 K HN 0.289 nan 8.250 nan 0.000 0.455 345 I N 2.163 122.730 120.570 -0.005 0.000 2.342 345 I HA 0.197 4.366 4.170 -0.002 0.000 0.291 345 I C 0.243 176.374 176.117 0.023 0.000 1.010 345 I CA -0.518 60.808 61.300 0.044 0.000 1.308 345 I CB 0.823 38.867 38.000 0.074 0.000 1.400 345 I HN 0.450 nan 8.210 nan 0.000 0.488 346 K N 3.939 124.358 120.400 0.032 0.000 2.511 346 K HA 0.024 4.343 4.320 -0.002 0.000 0.280 346 K C 1.195 177.817 176.600 0.036 0.000 1.008 346 K CA 0.087 56.392 56.287 0.030 0.000 1.050 346 K CB 0.792 33.318 32.500 0.043 0.000 0.889 346 K HN 0.771 nan 8.250 nan 0.000 0.484 347 A N 3.458 126.295 122.820 0.029 0.000 1.978 347 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 347 A C 1.264 178.865 177.584 0.029 0.000 1.170 347 A CA 2.012 54.065 52.037 0.026 0.000 0.636 347 A CB -0.220 18.795 19.000 0.024 0.000 0.810 347 A HN 0.901 nan 8.150 nan 0.000 0.448 348 D N -1.462 118.960 120.400 0.035 0.000 2.388 348 D HA 0.049 4.688 4.640 -0.002 0.000 0.221 348 D C 0.461 176.787 176.300 0.043 0.000 1.133 348 D CA 0.313 54.334 54.000 0.035 0.000 0.831 348 D CB -0.867 39.954 40.800 0.035 0.000 0.962 348 D HN 0.141 nan 8.370 nan 0.000 0.502 349 T N -0.270 114.316 114.554 0.053 0.000 2.919 349 T HA 0.371 4.720 4.350 -0.002 0.000 0.302 349 T C 1.090 175.819 174.700 0.048 0.000 1.031 349 T CA 0.354 62.495 62.100 0.070 0.000 1.127 349 T CB 1.030 69.966 68.868 0.113 0.000 0.952 349 T HN 0.282 nan 8.240 nan 0.000 0.540 350 K N 3.542 123.972 120.400 0.050 0.000 2.387 350 K HA 0.243 4.562 4.320 -0.002 0.000 0.198 350 K C 0.712 177.321 176.600 0.016 0.000 1.022 350 K CA 0.232 56.536 56.287 0.030 0.000 1.128 350 K CB -0.148 32.370 32.500 0.031 0.000 0.853 350 K HN 0.706 nan 8.250 nan 0.000 0.523 351 K N 1.608 122.017 120.400 0.014 0.000 2.297 351 K HA 0.157 4.476 4.320 -0.002 0.000 0.286 351 K C -0.806 175.752 176.600 -0.071 0.000 1.053 351 K CA -0.304 55.957 56.287 -0.043 0.000 0.940 351 K CB 0.828 33.270 32.500 -0.096 0.000 1.019 351 K HN 0.045 nan 8.250 nan 0.000 0.475 352 K N 2.226 122.582 120.400 -0.074 0.000 2.174 352 K HA 0.303 4.622 4.320 -0.002 0.000 0.275 352 K C 0.749 177.286 176.600 -0.106 0.000 1.015 352 K CA 0.179 56.424 56.287 -0.070 0.000 0.933 352 K CB 0.982 33.452 32.500 -0.049 0.000 1.025 352 K HN 0.961 nan 8.250 nan 0.000 0.463 353 G N 0.460 109.203 108.800 -0.094 0.000 2.153 353 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.252 353 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.252 353 G C 0.303 175.105 174.900 -0.163 0.000 0.994 353 G CA 0.053 45.089 45.100 -0.106 0.000 0.698 353 G HN 1.215 nan 8.290 nan 0.000 0.521 354 A N 0.541 123.236 122.820 -0.207 0.000 2.561 354 A HA 0.557 4.876 4.320 -0.002 0.000 0.251 354 A C 0.991 178.479 177.584 -0.160 0.000 1.062 354 A CA 1.588 53.428 52.037 -0.327 0.000 0.761 354 A CB -0.036 18.813 19.000 -0.252 0.000 0.986 354 A HN 1.925 nan 8.150 nan 0.000 0.510 355 T N 0.987 115.449 114.554 -0.154 0.000 2.907 355 T HA 0.625 4.974 4.350 -0.002 0.000 0.292 355 T C -0.225 174.513 174.700 0.065 0.000 1.043 355 T CA -0.903 61.178 62.100 -0.032 0.000 1.003 355 T CB 0.811 69.653 68.868 -0.043 0.000 1.084 355 T HN 0.441 nan 8.240 nan 0.000 0.483 356 L N 2.897 124.153 121.223 0.056 0.000 2.499 356 L HA 0.289 4.628 4.340 -0.002 0.000 0.273 356 L C -1.661 175.218 176.870 0.016 0.000 1.195 356 L CA -1.695 53.173 54.840 0.047 0.000 0.882 356 L CB -0.035 42.023 42.059 -0.003 0.000 1.133 356 L HN 0.535 nan 8.230 nan 0.000 0.483 357 P HA -0.002 nan 4.420 nan 0.000 0.262 357 P C 0.235 177.451 177.300 -0.139 0.000 1.199 357 P CA -0.064 62.988 63.100 -0.080 0.000 0.763 357 P CB 0.921 32.472 31.700 -0.249 0.000 0.790 358 Q N 1.107 120.900 119.800 -0.012 0.000 2.291 358 Q HA -0.152 4.187 4.340 -0.002 0.000 0.206 358 Q C 1.891 177.896 176.000 0.008 0.000 0.976 358 Q CA 1.805 57.610 55.803 0.003 0.000 0.875 358 Q CB -1.157 27.605 28.738 0.041 0.000 0.927 358 Q HN 0.754 nan 8.270 nan 0.000 0.450 359 H N -1.436 117.629 119.070 -0.008 0.000 2.539 359 H HA 0.271 4.826 4.556 -0.002 0.000 0.267 359 H C 0.506 175.837 175.328 0.005 0.000 0.982 359 H CA 0.002 56.047 56.048 -0.005 0.000 1.146 359 H CB -0.088 29.663 29.762 -0.018 0.000 1.382 359 H HN 0.336 nan 8.280 nan 0.000 0.577 360 I N 4.774 125.138 120.570 -0.344 0.000 2.337 360 I HA 0.224 4.393 4.170 -0.002 0.000 0.285 360 I C -2.261 173.818 176.117 -0.063 0.000 1.041 360 I CA -2.090 59.093 61.300 -0.194 0.000 1.199 360 I CB 1.492 39.328 38.000 -0.275 0.000 1.370 360 I HN -0.075 nan 8.210 nan 0.000 0.470 361 P HA 0.130 nan 4.420 nan 0.000 0.271 361 P C -0.214 177.088 177.300 0.005 0.000 1.220 361 P CA -0.236 62.878 63.100 0.023 0.000 0.768 361 P CB 0.970 32.709 31.700 0.066 0.000 0.848 362 A N 3.355 126.164 122.820 -0.018 0.000 2.488 362 A HA 0.504 4.823 4.320 -0.002 0.000 0.249 362 A C 1.071 178.645 177.584 -0.017 0.000 1.083 362 A CA 0.839 52.864 52.037 -0.020 0.000 0.768 362 A CB -1.152 17.832 19.000 -0.027 0.000 1.017 362 A HN 0.972 nan 8.150 nan 0.000 0.496 366 L N 1.498 122.851 121.223 0.217 0.000 2.079 366 L HA 0.024 4.362 4.340 -0.002 0.000 0.210 366 L C 2.675 179.716 176.870 0.286 0.000 1.081 366 L CA 2.676 57.661 54.840 0.242 0.000 0.752 366 L CB -1.029 41.103 42.059 0.121 0.000 0.896 366 L HN 1.005 nan 8.230 nan 0.000 0.433 367 Q N -0.933 118.996 119.800 0.215 0.000 2.061 367 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 367 Q C 2.171 178.341 176.000 0.282 0.000 0.984 367 Q CA 2.439 58.363 55.803 0.202 0.000 0.846 367 Q CB -0.741 28.101 28.738 0.173 0.000 0.902 367 Q HN 0.531 nan 8.270 nan 0.000 0.421 368 F N -0.120 119.959 119.950 0.215 0.000 2.102 368 F HA -0.144 4.381 4.527 -0.002 0.000 0.298 368 F C 1.801 177.771 175.800 0.282 0.000 1.105 368 F CA 1.558 59.728 58.000 0.284 0.000 1.239 368 F CB -0.228 38.895 39.000 0.204 0.000 0.991 368 F HN 0.140 nan 8.300 nan 0.000 0.474 369 I N -0.817 119.966 120.570 0.355 0.000 2.179 369 I HA -0.331 3.838 4.170 -0.002 0.000 0.242 369 I C 2.185 178.322 176.117 0.034 0.000 1.088 369 I CA 1.399 62.812 61.300 0.188 0.000 1.357 369 I CB -0.564 37.568 38.000 0.220 0.000 1.051 369 I HN 0.064 nan 8.210 nan 0.000 0.409 370 F N 0.667 120.620 119.950 0.005 0.000 2.234 370 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 370 F C 2.655 178.373 175.800 -0.136 0.000 1.087 370 F CA 1.524 59.501 58.000 -0.040 0.000 1.340 370 F CB -0.998 37.992 39.000 -0.017 0.000 1.031 370 F HN 0.008 nan 8.300 nan 0.000 0.500 371 T N -2.114 112.407 114.554 -0.054 0.000 2.770 371 T HA -0.185 4.164 4.350 -0.002 0.000 0.263 371 T C 1.346 175.668 174.700 -0.629 0.000 1.039 371 T CA 1.580 63.451 62.100 -0.381 0.000 1.142 371 T CB -0.404 68.201 68.868 -0.439 0.000 0.868 371 T HN 0.333 nan 8.240 nan 0.000 0.435 372 W N -0.621 120.412 121.300 -0.445 0.000 2.993 372 W HA 0.303 4.962 4.660 -0.002 0.000 0.290 372 W C 1.851 178.171 176.519 -0.331 0.000 1.203 372 W CA -0.560 56.484 57.345 -0.502 0.000 1.582 372 W CB 0.029 28.968 29.460 -0.868 0.000 1.033 372 W HN 0.214 nan 8.180 nan 0.000 0.594 373 C N -0.761 118.490 119.300 -0.083 0.000 3.097 373 C HA 0.374 4.833 4.460 -0.002 0.000 0.335 373 C C 0.767 175.764 174.990 0.011 0.000 1.283 373 C CA -0.073 58.949 59.018 0.007 0.000 1.778 373 C CB -0.584 27.185 27.740 0.049 0.000 2.365 373 C HN -0.134 nan 8.230 nan 0.000 0.627 374 L N 1.665 122.824 121.223 -0.106 0.000 2.322 374 L HA 0.416 4.755 4.340 -0.002 0.000 0.281 374 L C -0.281 176.509 176.870 -0.134 0.000 1.014 374 L CA -0.128 54.627 54.840 -0.140 0.000 0.815 374 L CB 1.332 43.178 42.059 -0.355 0.000 1.247 374 L HN -0.011 nan 8.230 nan 0.000 0.421 375 E N 3.112 123.247 120.200 -0.107 0.000 1.775 375 E HA 0.054 4.403 4.350 -0.002 0.000 0.266 375 E C 1.103 177.680 176.600 -0.039 0.000 1.191 375 E CA -0.093 56.261 56.400 -0.077 0.000 1.048 375 E CB 0.108 29.765 29.700 -0.072 0.000 1.081 375 E HN 0.562 nan 8.360 nan 0.000 0.434 376 I N 0.475 121.026 120.570 -0.031 0.000 2.756 376 I HA -0.135 4.034 4.170 -0.002 0.000 0.262 376 I C 1.369 177.526 176.117 0.066 0.000 1.225 376 I CA 0.498 61.819 61.300 0.035 0.000 1.472 376 I CB 0.016 38.065 38.000 0.081 0.000 1.094 376 I HN 0.175 nan 8.210 nan 0.000 0.454 377 R N 2.112 122.639 120.500 0.045 0.000 2.280 377 R HA 0.240 4.579 4.340 -0.002 0.000 0.207 377 R C 1.035 177.371 176.300 0.060 0.000 1.043 377 R CA 0.650 56.789 56.100 0.065 0.000 1.006 377 R CB -0.598 29.737 30.300 0.059 0.000 0.885 377 R HN 0.509 nan 8.270 nan 0.000 0.467 378 A N 1.622 124.475 122.820 0.054 0.000 2.540 378 A HA 0.100 4.419 4.320 -0.002 0.000 0.239 378 A C 0.399 178.039 177.584 0.093 0.000 1.061 378 A CA -0.123 51.948 52.037 0.057 0.000 0.758 378 A CB -0.069 18.966 19.000 0.059 0.000 0.991 378 A HN 0.187 nan 8.150 nan 0.000 0.502 379 I N 3.866 124.483 120.570 0.079 0.000 2.517 379 I HA 0.118 4.287 4.170 -0.002 0.000 0.285 379 I C -1.851 174.367 176.117 0.167 0.000 1.106 379 I CA -1.296 60.059 61.300 0.092 0.000 1.402 379 I CB 0.580 38.614 38.000 0.056 0.000 1.399 379 I HN 0.433 nan 8.210 nan 0.000 0.535 380 P HA 0.084 nan 4.420 nan 0.000 0.267 380 P C -0.546 176.948 177.300 0.323 0.000 1.209 380 P CA -0.123 63.151 63.100 0.289 0.000 0.763 380 P CB 0.407 32.152 31.700 0.074 0.000 0.816 381 K N 2.294 122.888 120.400 0.323 0.000 2.132 381 K HA 0.109 4.428 4.320 -0.002 0.000 0.240 381 K C 1.371 178.073 176.600 0.169 0.000 1.036 381 K CA -0.315 56.117 56.287 0.241 0.000 0.888 381 K CB 0.507 33.108 32.500 0.169 0.000 1.071 381 K HN 0.313 nan 8.250 nan 0.000 0.502 382 K N 0.531 120.909 120.400 -0.036 0.000 2.147 382 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 382 K C 1.969 178.567 176.600 -0.003 0.000 1.049 382 K CA 1.483 57.705 56.287 -0.108 0.000 0.936 382 K CB -0.120 32.213 32.500 -0.278 0.000 0.722 382 K HN 0.601 nan 8.250 nan 0.000 0.446 383 A N 0.940 123.786 122.820 0.044 0.000 1.968 383 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 383 A C 1.889 179.511 177.584 0.065 0.000 1.169 383 A CA 0.830 52.913 52.037 0.076 0.000 0.638 383 A CB -0.466 18.609 19.000 0.124 0.000 0.812 383 A HN 0.267 nan 8.150 nan 0.000 0.446 384 F N 0.905 120.739 119.950 -0.193 0.000 2.113 384 F HA -0.064 4.462 4.527 -0.002 0.000 0.297 384 F C 1.942 177.629 175.800 -0.189 0.000 1.103 384 F CA 0.999 58.752 58.000 -0.413 0.000 1.248 384 F CB -0.847 37.986 39.000 -0.277 0.000 0.999 384 F HN 0.138 nan 8.300 nan 0.000 0.475 385 L N -0.045 121.153 121.223 -0.042 0.000 2.043 385 L HA -0.287 4.052 4.340 -0.002 0.000 0.212 385 L C 2.628 179.456 176.870 -0.070 0.000 1.075 385 L CA 1.782 56.555 54.840 -0.112 0.000 0.752 385 L CB -0.779 41.267 42.059 -0.022 0.000 0.891 385 L HN 0.098 nan 8.230 nan 0.000 0.432 386 R N 0.875 121.364 120.500 -0.017 0.000 2.083 386 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 386 R C 2.212 178.525 176.300 0.022 0.000 1.137 386 R CA 1.937 58.035 56.100 -0.004 0.000 0.951 386 R CB -0.833 29.476 30.300 0.015 0.000 0.851 386 R HN 0.318 nan 8.270 nan 0.000 0.434 387 A N 0.290 123.151 122.820 0.069 0.000 1.972 387 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 387 A C 2.277 179.976 177.584 0.192 0.000 1.169 387 A CA 1.559 53.688 52.037 0.154 0.000 0.635 387 A CB -0.549 18.578 19.000 0.211 0.000 0.810 387 A HN 0.380 nan 8.150 nan 0.000 0.446 388 L N -0.678 120.598 121.223 0.087 0.000 2.240 388 L HA -0.092 4.247 4.340 -0.002 0.000 0.211 388 L C 2.359 179.244 176.870 0.024 0.000 1.106 388 L CA 0.381 55.264 54.840 0.070 0.000 0.793 388 L CB -0.465 41.514 42.059 -0.134 0.000 0.927 388 L HN 0.207 nan 8.230 nan 0.000 0.446 389 V N 0.133 120.020 119.914 -0.045 0.000 2.317 389 V HA -0.352 3.767 4.120 -0.002 0.000 0.251 389 V C 1.769 177.810 176.094 -0.088 0.000 1.065 389 V CA 2.120 64.372 62.300 -0.080 0.000 1.049 389 V CB -0.530 31.248 31.823 -0.076 0.000 0.651 389 V HN 0.470 nan 8.190 nan 0.000 0.450 390 D N -1.844 118.481 120.400 -0.126 0.000 2.363 390 D HA -0.040 4.599 4.640 -0.002 0.000 0.220 390 D C 1.181 177.163 176.300 -0.531 0.000 0.994 390 D CA 0.763 54.570 54.000 -0.322 0.000 0.890 390 D CB -0.058 40.497 40.800 -0.409 0.000 0.906 390 D HN 0.627 nan 8.370 nan 0.000 0.530 391 Y N -0.276 120.020 120.300 -0.006 0.000 2.636 391 Y HA 0.251 4.800 4.550 -0.002 0.000 0.260 391 Y C 0.248 176.143 175.900 -0.007 0.000 1.177 391 Y CA -0.179 57.923 58.100 0.002 0.000 1.209 391 Y CB 0.502 38.973 38.460 0.018 0.000 1.166 391 Y HN -0.301 nan 8.280 nan 0.000 0.531 392 T N -0.256 114.324 114.554 0.043 0.000 2.770 392 T HA 0.181 4.530 4.350 -0.002 0.000 0.283 392 T C 0.952 175.654 174.700 0.003 0.000 0.988 392 T CA -0.284 61.831 62.100 0.024 0.000 0.957 392 T CB 1.417 70.269 68.868 -0.027 0.000 0.930 392 T HN 0.293 nan 8.240 nan 0.000 0.443 393 S N 1.516 117.229 115.700 0.021 0.000 2.492 393 S HA 0.071 4.540 4.470 -0.002 0.000 0.218 393 S C 0.440 175.046 174.600 0.010 0.000 1.016 393 S CA -0.274 57.932 58.200 0.011 0.000 0.916 393 S CB -0.226 62.986 63.200 0.019 0.000 0.791 393 S HN 0.708 nan 8.310 nan 0.000 0.513 394 D N 1.367 121.780 120.400 0.021 0.000 2.351 394 D HA 0.382 5.021 4.640 -0.002 0.000 0.251 394 D C 0.925 177.234 176.300 0.015 0.000 1.137 394 D CA 0.032 54.046 54.000 0.023 0.000 0.879 394 D CB 1.224 42.047 40.800 0.040 0.000 1.181 394 D HN 0.023 nan 8.370 nan 0.000 0.448 395 S N 2.618 118.323 115.700 0.009 0.000 2.359 395 S HA -0.204 4.265 4.470 -0.002 0.000 0.224 395 S C 1.924 176.529 174.600 0.007 0.000 1.035 395 S CA 1.193 59.394 58.200 0.002 0.000 1.018 395 S CB -0.302 62.899 63.200 0.001 0.000 0.876 395 S HN 0.690 nan 8.310 nan 0.000 0.448 396 A N 1.372 124.204 122.820 0.020 0.000 1.898 396 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 396 A C 1.997 179.615 177.584 0.056 0.000 1.181 396 A CA 1.372 53.428 52.037 0.031 0.000 0.620 396 A CB -0.509 18.510 19.000 0.032 0.000 0.819 396 A HN 0.548 nan 8.150 nan 0.000 0.442 397 E N -0.406 119.844 120.200 0.083 0.000 2.072 397 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 397 E C 2.087 178.654 176.600 -0.055 0.000 0.985 397 E CA 1.370 57.854 56.400 0.140 0.000 0.801 397 E CB -0.147 29.685 29.700 0.221 0.000 0.750 397 E HN 0.677 nan 8.360 nan 0.000 0.452 398 K N 1.246 121.617 120.400 -0.049 0.000 2.057 398 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 398 K C 2.285 178.829 176.600 -0.093 0.000 1.049 398 K CA 1.457 57.689 56.287 -0.090 0.000 0.931 398 K CB 0.007 32.474 32.500 -0.054 0.000 0.714 398 K HN -0.139 nan 8.250 nan 0.000 0.440 399 R N 1.022 121.493 120.500 -0.049 0.000 2.081 399 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 399 R C 2.187 178.462 176.300 -0.041 0.000 1.131 399 R CA 1.691 57.771 56.100 -0.034 0.000 0.960 399 R CB -0.501 29.794 30.300 -0.008 0.000 0.856 399 R HN 0.101 nan 8.270 nan 0.000 0.436 400 R N 0.447 120.924 120.500 -0.040 0.000 2.075 400 R HA 0.055 4.394 4.340 -0.002 0.000 0.232 400 R C 2.132 178.354 176.300 -0.131 0.000 1.126 400 R CA 1.688 57.777 56.100 -0.019 0.000 0.963 400 R CB -0.745 29.637 30.300 0.135 0.000 0.858 400 R HN 0.414 nan 8.270 nan 0.000 0.435 401 L N 0.172 121.205 121.223 -0.316 0.000 2.083 401 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 401 L C 2.542 179.324 176.870 -0.148 0.000 1.083 401 L CA 1.579 56.219 54.840 -0.333 0.000 0.752 401 L CB -0.455 41.344 42.059 -0.434 0.000 0.899 401 L HN 0.309 nan 8.230 nan 0.000 0.433 402 Q N -0.085 119.651 119.800 -0.107 0.000 2.061 402 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 402 Q C 2.138 178.123 176.000 -0.025 0.000 0.984 402 Q CA 1.805 57.574 55.803 -0.056 0.000 0.846 402 Q CB -0.131 28.581 28.738 -0.044 0.000 0.902 402 Q HN 0.523 nan 8.270 nan 0.000 0.421 403 E N 0.506 120.700 120.200 -0.011 0.000 2.058 403 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 403 E C 1.990 178.622 176.600 0.053 0.000 0.997 403 E CA 1.034 57.450 56.400 0.026 0.000 0.801 403 E CB -0.142 29.584 29.700 0.043 0.000 0.746 403 E HN 0.318 nan 8.360 nan 0.000 0.450 404 L N 0.511 121.768 121.223 0.057 0.000 2.201 404 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 404 L C 2.586 179.533 176.870 0.129 0.000 1.105 404 L CA 0.806 55.731 54.840 0.142 0.000 0.775 404 L CB -0.350 41.799 42.059 0.151 0.000 0.913 404 L HN 0.442 nan 8.230 nan 0.000 0.440 405 C N -2.891 116.427 119.300 0.030 0.000 2.791 405 C HA 0.264 4.723 4.460 -0.002 0.000 0.270 405 C C 1.697 176.660 174.990 -0.046 0.000 1.257 405 C CA -0.676 58.323 59.018 -0.032 0.000 1.699 405 C CB -1.350 26.369 27.740 -0.035 0.000 1.904 405 C HN 0.414 nan 8.230 nan 0.000 0.603 406 S N 0.684 116.375 115.700 -0.015 0.000 2.632 406 S HA 0.291 4.760 4.470 -0.002 0.000 0.267 406 S C 1.032 175.623 174.600 -0.015 0.000 1.276 406 S CA 0.172 58.364 58.200 -0.014 0.000 0.998 406 S CB 1.290 64.490 63.200 0.000 0.000 0.953 406 S HN 0.352 nan 8.310 nan 0.000 0.547 407 K N 0.863 121.255 120.400 -0.014 0.000 2.034 407 K HA -0.192 4.127 4.320 -0.002 0.000 0.214 407 K C 2.330 178.934 176.600 0.006 0.000 1.051 407 K CA 2.418 58.699 56.287 -0.010 0.000 0.931 407 K CB -1.368 31.128 32.500 -0.007 0.000 0.715 407 K HN 0.818 nan 8.250 nan 0.000 0.446 408 Q N -1.266 118.542 119.800 0.014 0.000 2.224 408 Q HA 0.098 4.437 4.340 -0.002 0.000 0.203 408 Q C 2.032 178.059 176.000 0.044 0.000 0.970 408 Q CA 1.462 57.281 55.803 0.026 0.000 0.865 408 Q CB -0.265 28.488 28.738 0.025 0.000 0.922 408 Q HN 0.575 nan 8.270 nan 0.000 0.445 409 G N -0.650 108.180 108.800 0.051 0.000 3.233 409 G HA2 0.224 4.183 3.960 -0.002 0.000 0.227 409 G HA3 0.224 4.183 3.960 -0.002 0.000 0.227 409 G C 1.165 176.135 174.900 0.116 0.000 1.175 409 G CA 0.407 45.561 45.100 0.090 0.000 0.781 409 G HN 0.353 nan 8.290 nan 0.000 0.542 410 A N 1.477 124.342 122.820 0.074 0.000 1.873 410 A HA 0.068 4.387 4.320 -0.002 0.000 0.218 410 A C 2.812 180.466 177.584 0.116 0.000 1.193 410 A CA 2.413 54.497 52.037 0.078 0.000 0.629 410 A CB -0.869 18.151 19.000 0.032 0.000 0.826 410 A HN 0.784 nan 8.150 nan 0.000 0.447 411 A N -0.261 122.606 122.820 0.079 0.000 1.883 411 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 411 A C 1.798 179.408 177.584 0.042 0.000 1.186 411 A CA 2.210 54.276 52.037 0.048 0.000 0.624 411 A CB -0.807 18.210 19.000 0.028 0.000 0.822 411 A HN 0.486 nan 8.150 nan 0.000 0.444 412 D N -2.009 118.464 120.400 0.121 0.000 2.117 412 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 412 D C 1.690 178.132 176.300 0.238 0.000 0.987 412 D CA 1.516 55.652 54.000 0.227 0.000 0.829 412 D CB -0.414 40.605 40.800 0.365 0.000 0.961 412 D HN 0.619 nan 8.370 nan 0.000 0.460 413 Y N 1.362 121.729 120.300 0.112 0.000 2.128 413 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 413 Y C 2.421 178.349 175.900 0.046 0.000 1.154 413 Y CA 1.895 60.051 58.100 0.093 0.000 1.149 413 Y CB -0.224 38.273 38.460 0.061 0.000 0.976 413 Y HN -0.131 nan 8.280 nan 0.000 0.505 414 S N 0.282 116.090 115.700 0.180 0.000 2.359 414 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 414 S C 2.032 176.572 174.600 -0.100 0.000 1.035 414 S CA 1.585 59.821 58.200 0.059 0.000 1.018 414 S CB -0.418 62.824 63.200 0.070 0.000 0.876 414 S HN 0.477 nan 8.310 nan 0.000 0.448 415 R N -0.119 120.267 120.500 -0.191 0.000 2.062 415 R HA -0.022 4.317 4.340 -0.002 0.000 0.231 415 R C 1.514 177.592 176.300 -0.369 0.000 1.136 415 R CA 1.550 57.412 56.100 -0.398 0.000 0.948 415 R CB -0.230 29.620 30.300 -0.749 0.000 0.845 415 R HN 0.376 nan 8.270 nan 0.000 0.430 416 F N -0.835 119.088 119.950 -0.045 0.000 2.619 416 F HA 0.121 4.646 4.527 -0.002 0.000 0.293 416 F C 1.754 177.493 175.800 -0.102 0.000 1.119 416 F CA 0.091 58.064 58.000 -0.046 0.000 1.445 416 F CB 0.416 39.413 39.000 -0.005 0.000 1.119 416 F HN -0.135 nan 8.300 nan 0.000 0.573 417 V N -1.023 118.836 119.914 -0.091 0.000 2.721 417 V HA 0.071 4.190 4.120 -0.002 0.000 0.236 417 V C 2.352 178.274 176.094 -0.285 0.000 1.116 417 V CA 0.605 62.744 62.300 -0.268 0.000 1.148 417 V CB -0.317 31.133 31.823 -0.622 0.000 0.886 417 V HN 0.006 nan 8.190 nan 0.000 0.490 418 R N 0.359 120.622 120.500 -0.396 0.000 2.055 418 R HA -0.136 4.203 4.340 -0.002 0.000 0.228 418 R C 2.053 178.304 176.300 -0.083 0.000 1.143 418 R CA 1.955 57.944 56.100 -0.185 0.000 0.945 418 R CB -0.335 29.921 30.300 -0.075 0.000 0.841 418 R HN 0.472 nan 8.270 nan 0.000 0.429 419 D N 0.436 120.790 120.400 -0.077 0.000 2.178 419 D HA -0.050 4.589 4.640 -0.002 0.000 0.201 419 D C 0.617 176.914 176.300 -0.004 0.000 0.980 419 D CA 0.934 54.910 54.000 -0.041 0.000 0.842 419 D CB -0.154 40.610 40.800 -0.061 0.000 0.948 419 D HN 0.262 nan 8.370 nan 0.000 0.472 423 C N 1.119 120.464 119.300 0.075 0.000 2.451 423 C HA 0.818 5.277 4.460 -0.002 0.000 0.391 423 C C 1.691 176.723 174.990 0.070 0.000 1.286 423 C CA -0.309 58.759 59.018 0.082 0.000 1.935 423 C CB 0.261 28.059 27.740 0.097 0.000 2.188 423 C HN 1.423 nan 8.230 nan 0.000 0.523 424 L N 0.881 122.157 121.223 0.089 0.000 1.990 424 L HA -0.103 4.236 4.340 -0.002 0.000 0.213 424 L C 2.228 179.133 176.870 0.059 0.000 1.072 424 L CA 2.187 57.066 54.840 0.065 0.000 0.755 424 L CB -1.152 40.997 42.059 0.150 0.000 0.889 424 L HN 0.869 nan 8.230 nan 0.000 0.432 425 L N -0.352 120.916 121.223 0.075 0.000 2.042 425 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 425 L C 2.159 179.048 176.870 0.032 0.000 1.076 425 L CA 2.058 56.930 54.840 0.054 0.000 0.749 425 L CB -1.138 40.953 42.059 0.053 0.000 0.893 425 L HN 0.384 nan 8.230 nan 0.000 0.432 426 D N -0.630 119.790 120.400 0.032 0.000 2.104 426 D HA -0.200 4.439 4.640 -0.002 0.000 0.194 426 D C 2.246 178.550 176.300 0.006 0.000 0.994 426 D CA 1.443 55.450 54.000 0.012 0.000 0.830 426 D CB -0.150 40.664 40.800 0.023 0.000 0.959 426 D HN 0.259 nan 8.370 nan 0.000 0.452 427 L N 0.604 121.855 121.223 0.047 0.000 2.017 427 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 427 L C 2.560 179.523 176.870 0.156 0.000 1.073 427 L CA 1.064 55.982 54.840 0.131 0.000 0.745 427 L CB -0.767 41.367 42.059 0.124 0.000 0.894 427 L HN 0.056 nan 8.230 nan 0.000 0.432 428 L N -1.572 119.700 121.223 0.083 0.000 2.141 428 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 428 L C 2.379 179.272 176.870 0.038 0.000 1.094 428 L CA 0.927 55.813 54.840 0.076 0.000 0.763 428 L CB -0.467 41.619 42.059 0.046 0.000 0.908 428 L HN 0.261 nan 8.230 nan 0.000 0.437 429 L N -0.489 120.731 121.223 -0.004 0.000 2.156 429 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 429 L C 2.764 179.569 176.870 -0.110 0.000 1.095 429 L CA 0.937 55.752 54.840 -0.043 0.000 0.770 429 L CB -0.561 41.472 42.059 -0.043 0.000 0.914 429 L HN 0.224 nan 8.230 nan 0.000 0.439 430 A N -0.564 122.142 122.820 -0.190 0.000 2.016 430 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 430 A C 0.709 177.890 177.584 -0.672 0.000 1.162 430 A CA 0.745 52.504 52.037 -0.464 0.000 0.662 430 A CB -0.208 18.407 19.000 -0.642 0.000 0.812 430 A HN 0.313 nan 8.150 nan 0.000 0.450 431 F N 0.001 119.928 119.950 -0.038 0.000 2.389 431 F HA 0.324 4.850 4.527 -0.002 0.000 0.327 431 F C -1.701 174.086 175.800 -0.023 0.000 1.204 431 F CA -2.376 55.604 58.000 -0.033 0.000 1.209 431 F CB 1.113 40.092 39.000 -0.035 0.000 1.460 431 F HN 0.071 nan 8.300 nan 0.000 0.537 432 P HA -0.175 nan 4.420 nan 0.000 0.221 432 P C 1.452 178.788 177.300 0.059 0.000 1.145 432 P CA 1.306 64.432 63.100 0.043 0.000 0.795 432 P CB 0.170 31.873 31.700 0.006 0.000 0.775 433 S N -1.957 113.792 115.700 0.082 0.000 2.603 433 S HA -0.002 4.467 4.470 -0.002 0.000 0.220 433 S C 0.887 175.534 174.600 0.078 0.000 0.967 433 S CA -0.418 57.824 58.200 0.069 0.000 0.920 433 S CB -1.387 61.849 63.200 0.060 0.000 0.773 433 S HN 0.160 nan 8.310 nan 0.000 0.529 434 C N 3.693 123.051 119.300 0.096 0.000 2.464 434 C HA 0.465 4.924 4.460 -0.002 0.000 0.370 434 C C -0.150 174.888 174.990 0.081 0.000 1.267 434 C CA -0.424 58.647 59.018 0.089 0.000 1.781 434 C CB -0.550 27.237 27.740 0.078 0.000 2.431 434 C HN 0.542 nan 8.230 nan 0.000 0.556 435 Q N 7.504 127.365 119.800 0.103 0.000 2.798 435 Q HA 0.324 4.663 4.340 -0.002 0.000 0.250 435 Q C -2.428 173.588 176.000 0.026 0.000 1.006 435 Q CA -1.340 54.502 55.803 0.065 0.000 0.759 435 Q CB 1.309 30.086 28.738 0.064 0.000 1.201 435 Q HN 0.693 nan 8.270 nan 0.000 0.486 436 P HA 0.348 nan 4.420 nan 0.000 0.281 436 P C -2.500 174.628 177.300 -0.285 0.000 1.249 436 P CA -1.411 61.518 63.100 -0.285 0.000 0.810 436 P CB 0.593 32.234 31.700 -0.098 0.000 1.008 437 P HA 0.100 nan 4.420 nan 0.000 0.277 437 P C 0.964 178.204 177.300 -0.101 0.000 1.240 437 P CA -0.508 62.452 63.100 -0.233 0.000 0.798 437 P CB 0.798 32.342 31.700 -0.261 0.000 0.979 438 L N 3.083 124.288 121.223 -0.030 0.000 2.043 438 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 438 L C 2.405 179.284 176.870 0.016 0.000 1.075 438 L CA 2.795 57.660 54.840 0.042 0.000 0.752 438 L CB -1.542 40.552 42.059 0.059 0.000 0.891 438 L HN 0.526 nan 8.230 nan 0.000 0.432 439 S N -0.963 114.717 115.700 -0.034 0.000 2.387 439 S HA -0.263 4.206 4.470 -0.002 0.000 0.230 439 S C 2.026 176.564 174.600 -0.104 0.000 1.035 439 S CA 1.543 59.694 58.200 -0.082 0.000 1.014 439 S CB -1.179 61.968 63.200 -0.090 0.000 0.836 439 S HN 0.446 nan 8.310 nan 0.000 0.466 440 L N 0.722 121.913 121.223 -0.055 0.000 2.056 440 L HA 0.142 4.481 4.340 -0.002 0.000 0.207 440 L C 2.210 179.114 176.870 0.056 0.000 1.078 440 L CA 1.370 56.229 54.840 0.033 0.000 0.749 440 L CB -0.800 41.299 42.059 0.067 0.000 0.901 440 L HN 0.240 nan 8.230 nan 0.000 0.433 441 L N -0.675 120.600 121.223 0.087 0.000 2.042 441 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 441 L C 2.354 179.182 176.870 -0.070 0.000 1.076 441 L CA 1.801 56.694 54.840 0.088 0.000 0.749 441 L CB -0.869 41.322 42.059 0.219 0.000 0.893 441 L HN 0.244 nan 8.230 nan 0.000 0.432 442 L N -1.270 119.905 121.223 -0.080 0.000 2.376 442 L HA -0.130 4.209 4.340 -0.002 0.000 0.219 442 L C 2.140 178.887 176.870 -0.204 0.000 1.133 442 L CA 0.635 55.392 54.840 -0.139 0.000 0.816 442 L CB -0.481 41.504 42.059 -0.124 0.000 0.933 442 L HN 0.368 nan 8.230 nan 0.000 0.449 443 E N -1.020 119.005 120.200 -0.292 0.000 2.285 443 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 443 E C 1.547 177.817 176.600 -0.549 0.000 0.997 443 E CA 0.575 56.722 56.400 -0.422 0.000 0.845 443 E CB 0.228 29.602 29.700 -0.543 0.000 0.782 443 E HN 0.572 nan 8.360 nan 0.000 0.491 444 H N -0.924 117.925 119.070 -0.369 0.000 2.927 444 H HA 0.203 4.758 4.556 -0.002 0.000 0.255 444 H C 0.438 175.540 175.328 -0.377 0.000 0.974 444 H CA -0.062 55.660 56.048 -0.543 0.000 1.199 444 H CB 0.819 29.759 29.762 -1.371 0.000 1.447 444 H HN 0.022 nan 8.280 nan 0.000 0.467 445 L N 4.924 126.044 121.223 -0.171 0.000 2.360 445 L HA 0.143 4.482 4.340 -0.002 0.000 0.276 445 L C -1.816 175.025 176.870 -0.049 0.000 1.121 445 L CA -1.601 53.199 54.840 -0.066 0.000 0.845 445 L CB 0.729 42.747 42.059 -0.068 0.000 1.143 445 L HN 0.011 nan 8.230 nan 0.000 0.452 446 P HA 0.095 nan 4.420 nan 0.000 0.279 446 P C -0.985 176.062 177.300 -0.420 0.000 1.282 446 P CA -0.822 62.131 63.100 -0.246 0.000 0.788 446 P CB 0.714 32.316 31.700 -0.164 0.000 1.139 447 K N 0.398 120.350 120.400 -0.748 0.000 2.448 447 K HA 0.045 4.364 4.320 -0.002 0.000 0.278 447 K C -0.188 176.291 176.600 -0.201 0.000 1.009 447 K CA -0.432 55.536 56.287 -0.531 0.000 0.995 447 K CB -0.094 32.157 32.500 -0.415 0.000 0.917 447 K HN 0.264 nan 8.250 nan 0.000 0.481 448 L N 5.599 126.761 121.223 -0.102 0.000 2.485 448 L HA 0.043 4.382 4.340 -0.002 0.000 0.279 448 L C -0.429 176.417 176.870 -0.041 0.000 1.124 448 L CA 0.600 55.395 54.840 -0.075 0.000 0.888 448 L CB 0.508 42.520 42.059 -0.078 0.000 1.217 448 L HN 0.571 nan 8.230 nan 0.000 0.464 449 Q N 6.883 126.655 119.800 -0.047 0.000 2.293 449 Q HA 0.390 4.729 4.340 -0.002 0.000 0.251 449 Q C -2.145 173.855 176.000 0.001 0.000 0.930 449 Q CA -1.775 54.019 55.803 -0.016 0.000 0.893 449 Q CB 0.598 29.314 28.738 -0.038 0.000 1.215 449 Q HN 0.496 nan 8.270 nan 0.000 0.425 450 P HA 0.157 nan 4.420 nan 0.000 0.269 450 P C -0.593 176.663 177.300 -0.074 0.000 1.215 450 P CA -0.256 62.864 63.100 0.034 0.000 0.780 450 P CB 0.661 32.435 31.700 0.122 0.000 0.898 451 R N 2.724 123.161 120.500 -0.104 0.000 2.294 451 R HA 0.447 4.786 4.340 -0.002 0.000 0.319 451 R C -2.058 173.957 176.300 -0.476 0.000 0.984 451 R CA -2.092 53.859 56.100 -0.249 0.000 0.861 451 R CB 0.331 30.546 30.300 -0.142 0.000 1.104 451 R HN 0.405 nan 8.270 nan 0.000 0.451 452 P HA 0.175 nan 4.420 nan 0.000 0.284 452 P C -1.266 175.222 177.300 -1.354 0.000 1.253 452 P CA -0.192 62.429 63.100 -0.798 0.000 0.800 452 P CB 0.796 32.168 31.700 -0.548 0.000 0.961 453 Y N -0.764 118.955 120.300 -0.968 0.000 2.536 453 Y HA 0.334 4.883 4.550 -0.002 0.000 0.347 453 Y C 0.741 176.172 175.900 -0.782 0.000 1.000 453 Y CA -0.612 56.929 58.100 -0.932 0.000 1.051 453 Y CB 1.905 39.789 38.460 -0.961 0.000 1.259 453 Y HN 0.217 nan 8.280 nan 0.000 0.468 454 S N 0.484 116.002 115.700 -0.303 0.000 2.562 454 S HA 0.252 4.721 4.470 -0.002 0.000 0.275 454 S C -0.657 174.077 174.600 0.224 0.000 1.281 454 S CA -0.759 57.433 58.200 -0.013 0.000 1.045 454 S CB 0.451 63.718 63.200 0.112 0.000 0.962 454 S HN 0.642 nan 8.310 nan 0.000 0.503 455 C N 3.094 122.574 119.300 0.300 0.000 2.651 455 C HA 0.369 4.828 4.460 -0.002 0.000 0.410 455 C C 1.454 176.615 174.990 0.285 0.000 1.372 455 C CA -0.452 58.746 59.018 0.301 0.000 1.707 455 C CB -1.304 26.590 27.740 0.257 0.000 2.501 455 C HN 0.957 nan 8.230 nan 0.000 0.598 456 A N 3.425 126.424 122.820 0.299 0.000 2.610 456 A HA 0.528 4.847 4.320 -0.002 0.000 0.286 456 A C 0.610 178.334 177.584 0.233 0.000 1.306 456 A CA 0.014 52.195 52.037 0.239 0.000 0.942 456 A CB -0.197 18.974 19.000 0.285 0.000 1.112 456 A HN 0.979 nan 8.150 nan 0.000 0.527 457 S N -1.639 114.228 115.700 0.278 0.000 2.625 457 S HA 0.704 5.173 4.470 -0.002 0.000 0.271 457 S C -0.569 174.276 174.600 0.408 0.000 1.161 457 S CA -0.307 58.061 58.200 0.279 0.000 0.820 457 S CB 1.294 64.596 63.200 0.169 0.000 1.137 457 S HN 0.622 nan 8.310 nan 0.000 0.470 458 S N 0.054 115.948 115.700 0.323 0.000 2.472 458 S HA 0.520 4.989 4.470 -0.002 0.000 0.303 458 S C 0.773 175.506 174.600 0.221 0.000 1.099 458 S CA -0.548 57.831 58.200 0.299 0.000 1.077 458 S CB 1.256 64.641 63.200 0.308 0.000 1.031 458 S HN 0.670 nan 8.310 nan 0.000 0.487 459 S N 4.095 119.778 115.700 -0.029 0.000 2.469 459 S HA -0.023 4.446 4.470 -0.002 0.000 0.238 459 S C 1.663 176.268 174.600 0.008 0.000 0.998 459 S CA 0.805 58.968 58.200 -0.063 0.000 0.957 459 S CB -0.425 62.593 63.200 -0.303 0.000 0.764 459 S HN 0.725 nan 8.310 nan 0.000 0.514 460 L N -0.794 120.443 121.223 0.024 0.000 2.093 460 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 460 L C 2.061 178.933 176.870 0.003 0.000 1.085 460 L CA 1.298 56.122 54.840 -0.026 0.000 0.755 460 L CB -0.334 41.643 42.059 -0.136 0.000 0.904 460 L HN 0.329 nan 8.230 nan 0.000 0.435 461 F N -1.138 118.742 119.950 -0.117 0.000 2.387 461 F HA 0.034 4.560 4.527 -0.002 0.000 0.294 461 F C 1.174 176.758 175.800 -0.360 0.000 1.093 461 F CA 0.576 58.436 58.000 -0.235 0.000 1.420 461 F CB 0.478 39.332 39.000 -0.243 0.000 1.086 461 F HN 0.066 nan 8.300 nan 0.000 0.531 462 H N 0.480 119.672 119.070 0.204 0.000 2.379 462 H HA 0.311 4.866 4.556 -0.002 0.000 0.229 462 H C -2.545 172.825 175.328 0.071 0.000 1.423 462 H CA -2.280 53.831 56.048 0.106 0.000 1.375 462 H CB -0.213 29.582 29.762 0.056 0.000 1.592 462 H HN -0.001 nan 8.280 nan 0.000 0.507 463 P HA 0.067 nan 4.420 nan 0.000 0.265 463 P C 1.213 178.571 177.300 0.096 0.000 1.193 463 P CA 1.067 64.213 63.100 0.076 0.000 0.765 463 P CB 0.754 32.467 31.700 0.022 0.000 0.823 464 G N 0.871 109.732 108.800 0.101 0.000 2.179 464 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.260 464 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.260 464 G C 0.098 175.068 174.900 0.117 0.000 0.977 464 G CA 0.055 45.214 45.100 0.097 0.000 0.641 464 G HN 0.522 nan 8.290 nan 0.000 0.533 465 K N -0.672 119.824 120.400 0.161 0.000 2.350 465 K HA 0.863 5.182 4.320 -0.002 0.000 0.241 465 K C -0.889 175.831 176.600 0.200 0.000 0.994 465 K CA -1.141 55.232 56.287 0.145 0.000 0.839 465 K CB 2.336 34.903 32.500 0.112 0.000 1.244 465 K HN 0.533 nan 8.250 nan 0.000 0.443 466 L N 0.879 122.159 121.223 0.095 0.000 2.438 466 L HA 0.404 4.743 4.340 -0.002 0.000 0.270 466 L C -1.236 175.733 176.870 0.164 0.000 0.972 466 L CA -0.133 54.676 54.840 -0.052 0.000 0.831 466 L CB 1.455 43.273 42.059 -0.401 0.000 1.273 466 L HN 0.641 nan 8.230 nan 0.000 0.405 467 H N 4.651 123.777 119.070 0.093 0.000 2.533 467 H HA 0.751 5.306 4.556 -0.002 0.000 0.343 467 H C -1.134 174.423 175.328 0.382 0.000 1.160 467 H CA -0.467 55.691 56.048 0.184 0.000 1.218 467 H CB 1.853 31.701 29.762 0.143 0.000 1.566 467 H HN 0.653 nan 8.280 nan 0.000 0.522 468 F N -0.800 119.314 119.950 0.273 0.000 2.662 468 F HA 0.682 5.208 4.527 -0.001 0.000 0.312 468 F C -1.957 173.981 175.800 0.230 0.000 1.113 468 F CA -1.073 57.094 58.000 0.279 0.000 0.951 468 F CB 1.057 40.262 39.000 0.342 0.000 1.344 468 F HN 0.190 nan 8.300 nan 0.000 0.462 469 V N 2.537 122.635 119.914 0.307 0.000 2.709 469 V HA 0.706 4.825 4.120 -0.002 0.000 0.308 469 V C -1.119 175.137 176.094 0.270 0.000 1.062 469 V CA -0.780 61.599 62.300 0.133 0.000 0.901 469 V CB 1.720 33.724 31.823 0.301 0.000 1.003 469 V HN 0.837 nan 8.190 nan 0.000 0.425 470 F N 2.368 122.339 119.950 0.034 0.000 2.641 470 F HA 0.651 5.177 4.527 -0.001 0.000 0.308 470 F C -0.520 175.339 175.800 0.098 0.000 1.105 470 F CA -1.208 56.861 58.000 0.115 0.000 0.964 470 F CB 1.440 40.494 39.000 0.090 0.000 1.294 470 F HN 0.500 nan 8.300 nan 0.000 0.442 471 N N 2.828 121.717 118.700 0.315 0.000 2.529 471 N HA 0.324 5.063 4.740 -0.002 0.000 0.278 471 N C -0.540 175.180 175.510 0.351 0.000 1.146 471 N CA -0.349 52.835 53.050 0.224 0.000 0.980 471 N CB 1.907 40.519 38.487 0.210 0.000 1.124 471 N HN 0.810 nan 8.380 nan 0.000 0.458 472 I N 1.487 122.212 120.570 0.258 0.000 2.505 472 I HA -0.019 4.150 4.170 -0.002 0.000 0.287 472 I C 0.293 176.545 176.117 0.225 0.000 1.104 472 I CA -0.543 60.926 61.300 0.282 0.000 1.387 472 I CB 0.579 38.694 38.000 0.193 0.000 1.404 472 I HN 0.172 nan 8.210 nan 0.000 0.528 473 V N 7.543 127.600 119.914 0.239 0.000 2.614 473 V HA 0.160 4.279 4.120 -0.002 0.000 0.291 473 V C 0.336 176.580 176.094 0.249 0.000 1.049 473 V CA -0.143 62.297 62.300 0.234 0.000 1.038 473 V CB 0.729 32.688 31.823 0.226 0.000 0.980 473 V HN 0.681 nan 8.190 nan 0.000 0.481 474 E N 4.806 125.151 120.200 0.243 0.000 2.292 474 E HA 0.600 4.949 4.350 -0.002 0.000 0.272 474 E C -1.319 175.431 176.600 0.250 0.000 0.881 474 E CA -0.427 56.078 56.400 0.177 0.000 0.754 474 E CB 2.812 32.561 29.700 0.081 0.000 1.201 474 E HN 0.574 nan 8.360 nan 0.000 0.425 475 F N -0.737 119.239 119.950 0.044 0.000 2.645 475 F HA 0.546 5.072 4.527 -0.002 0.000 0.310 475 F C -1.371 174.447 175.800 0.030 0.000 1.102 475 F CA -1.424 56.599 58.000 0.037 0.000 0.952 475 F CB 0.805 39.826 39.000 0.035 0.000 1.326 475 F HN 0.217 nan 8.300 nan 0.000 0.456 476 L N 2.993 124.280 121.223 0.106 0.000 2.367 476 L HA 0.550 4.889 4.340 -0.002 0.000 0.275 476 L C 0.441 177.379 176.870 0.113 0.000 1.129 476 L CA -0.050 54.809 54.840 0.033 0.000 0.839 476 L CB 1.084 43.183 42.059 0.067 0.000 1.133 476 L HN 0.965 nan 8.230 nan 0.000 0.453 477 S N 0.363 116.068 115.700 0.008 0.000 2.851 477 S HA 0.355 4.824 4.470 -0.002 0.000 0.317 477 S C 0.608 175.237 174.600 0.047 0.000 1.144 477 S CA -0.449 57.801 58.200 0.084 0.000 0.862 477 S CB 1.583 64.803 63.200 0.033 0.000 1.259 477 S HN 0.480 nan 8.310 nan 0.000 0.564 478 T N 1.587 116.175 114.554 0.056 0.000 3.085 478 T HA 0.335 4.684 4.350 -0.002 0.000 0.263 478 T C 0.948 175.645 174.700 -0.004 0.000 1.127 478 T CA 0.728 62.846 62.100 0.029 0.000 1.103 478 T CB -0.892 67.996 68.868 0.032 0.000 0.921 478 T HN 0.965 nan 8.240 nan 0.000 0.510 479 A N 1.294 124.105 122.820 -0.014 0.000 2.587 479 A HA 0.144 4.463 4.320 -0.002 0.000 0.235 479 A C 1.495 179.057 177.584 -0.036 0.000 1.044 479 A CA 0.395 52.413 52.037 -0.032 0.000 0.754 479 A CB 0.048 19.017 19.000 -0.052 0.000 0.968 479 A HN 0.331 nan 8.150 nan 0.000 0.509 480 T N 0.853 115.384 114.554 -0.040 0.000 3.044 480 T HA 0.010 4.359 4.350 -0.002 0.000 0.255 480 T C 1.736 176.414 174.700 -0.038 0.000 1.073 480 T CA 1.475 63.550 62.100 -0.042 0.000 1.125 480 T CB 0.012 68.848 68.868 -0.052 0.000 0.908 480 T HN 0.979 nan 8.240 nan 0.000 0.480 481 T N -0.999 113.533 114.554 -0.036 0.000 3.044 481 T HA 0.528 4.877 4.350 -0.002 0.000 0.260 481 T C 0.224 174.903 174.700 -0.034 0.000 1.019 481 T CA 0.248 62.328 62.100 -0.033 0.000 0.921 481 T CB 0.056 68.906 68.868 -0.030 0.000 1.053 481 T HN 0.415 nan 8.240 nan 0.000 0.533 482 E N 0.247 120.422 120.200 -0.042 0.000 2.292 482 E HA 0.681 5.030 4.350 -0.002 0.000 0.272 482 E C 0.427 176.989 176.600 -0.063 0.000 0.881 482 E CA -0.510 55.859 56.400 -0.052 0.000 0.754 482 E CB 1.626 31.289 29.700 -0.061 0.000 1.201 482 E HN 0.099 nan 8.360 nan 0.000 0.425 483 V N 0.953 120.830 119.914 -0.062 0.000 2.492 483 V HA 0.254 4.373 4.120 -0.002 0.000 0.241 483 V C 0.954 176.988 176.094 -0.100 0.000 1.041 483 V CA 0.459 62.722 62.300 -0.061 0.000 1.057 483 V CB -0.216 31.585 31.823 -0.037 0.000 0.711 483 V HN 0.713 nan 8.190 nan 0.000 0.468 484 L N 1.002 122.157 121.223 -0.114 0.000 2.317 484 L HA 0.542 4.881 4.340 -0.002 0.000 0.281 484 L C -0.012 176.705 176.870 -0.256 0.000 1.024 484 L CA -0.261 54.472 54.840 -0.178 0.000 0.810 484 L CB 1.759 43.757 42.059 -0.102 0.000 1.240 484 L HN 0.162 nan 8.230 nan 0.000 0.427 485 R N 2.432 122.629 120.500 -0.505 0.000 2.664 485 R HA 0.468 4.807 4.340 -0.002 0.000 0.286 485 R C -0.895 175.148 176.300 -0.429 0.000 0.967 485 R CA -0.715 55.068 56.100 -0.528 0.000 0.933 485 R CB 1.471 31.249 30.300 -0.870 0.000 1.146 485 R HN 0.517 nan 8.270 nan 0.000 0.468 486 K N 1.059 121.392 120.400 -0.111 0.000 2.087 486 K HA 0.297 4.616 4.320 -0.002 0.000 0.255 486 K C 0.136 176.885 176.600 0.247 0.000 0.988 486 K CA -0.633 55.700 56.287 0.077 0.000 0.915 486 K CB 1.469 34.017 32.500 0.080 0.000 1.043 486 K HN 0.790 nan 8.250 nan 0.000 0.457 487 G N 0.227 109.210 108.800 0.304 0.000 2.630 487 G HA2 0.031 3.990 3.960 -0.002 0.000 0.236 487 G HA3 0.031 3.990 3.960 -0.002 0.000 0.236 487 G C 1.101 176.111 174.900 0.184 0.000 1.248 487 G CA -0.619 44.644 45.100 0.271 0.000 0.844 487 G HN 0.337 nan 8.290 nan 0.000 0.588 488 V N 0.631 120.622 119.914 0.129 0.000 2.270 488 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 488 V C 2.842 178.997 176.094 0.101 0.000 1.043 488 V CA 2.137 64.480 62.300 0.073 0.000 1.014 488 V CB -0.707 31.117 31.823 0.002 0.000 0.645 488 V HN 0.877 nan 8.190 nan 0.000 0.447 489 C N 0.536 119.902 119.300 0.109 0.000 2.522 489 C HA -0.089 4.370 4.460 -0.002 0.000 0.280 489 C C 3.278 178.361 174.990 0.154 0.000 1.303 489 C CA 1.551 60.676 59.018 0.179 0.000 1.709 489 C CB -0.975 26.869 27.740 0.173 0.000 2.071 489 C HN 0.761 nan 8.230 nan 0.000 0.492 490 T N -1.428 113.170 114.554 0.073 0.000 2.867 490 T HA 0.043 4.392 4.350 -0.002 0.000 0.268 490 T C 1.965 176.741 174.700 0.127 0.000 1.057 490 T CA 1.720 63.816 62.100 -0.006 0.000 1.136 490 T CB -0.978 67.975 68.868 0.141 0.000 0.874 490 T HN 0.553 nan 8.240 nan 0.000 0.466 491 G N 0.219 109.114 108.800 0.158 0.000 2.446 491 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 491 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 491 G C 1.288 176.290 174.900 0.171 0.000 1.168 491 G CA 0.791 45.981 45.100 0.151 0.000 0.771 491 G HN 0.628 nan 8.290 nan 0.000 0.551 492 W N 1.277 122.572 121.300 -0.009 0.000 2.379 492 W HA 0.052 4.711 4.660 -0.001 0.000 0.307 492 W C 2.353 178.871 176.519 -0.001 0.000 1.200 492 W CA 1.190 58.523 57.345 -0.020 0.000 1.297 492 W CB -0.521 28.909 29.460 -0.050 0.000 1.140 492 W HN 0.124 nan 8.180 nan 0.000 0.507 493 L N 0.742 121.872 121.223 -0.154 0.000 2.042 493 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 493 L C 2.705 179.495 176.870 -0.133 0.000 1.076 493 L CA 1.640 56.276 54.840 -0.340 0.000 0.749 493 L CB -1.448 40.403 42.059 -0.348 0.000 0.893 493 L HN 0.134 nan 8.230 nan 0.000 0.432 494 A N -0.039 122.796 122.820 0.024 0.000 1.902 494 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 494 A C 2.256 179.823 177.584 -0.029 0.000 1.181 494 A CA 1.330 53.394 52.037 0.045 0.000 0.623 494 A CB -0.622 18.434 19.000 0.093 0.000 0.818 494 A HN 0.349 nan 8.150 nan 0.000 0.443 495 L N -0.677 120.521 121.223 -0.042 0.000 2.017 495 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 495 L C 2.595 179.399 176.870 -0.109 0.000 1.073 495 L CA 1.044 55.855 54.840 -0.048 0.000 0.745 495 L CB -0.497 41.562 42.059 0.000 0.000 0.894 495 L HN 0.380 nan 8.230 nan 0.000 0.432 496 L N -0.190 120.890 121.223 -0.239 0.000 2.042 496 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 496 L C 2.314 179.086 176.870 -0.162 0.000 1.076 496 L CA 1.419 56.100 54.840 -0.265 0.000 0.749 496 L CB -0.386 41.367 42.059 -0.511 0.000 0.893 496 L HN 0.308 nan 8.230 nan 0.000 0.432 497 V N -4.260 115.567 119.914 -0.144 0.000 3.623 497 V HA 0.202 4.321 4.120 -0.002 0.000 0.271 497 V C 2.268 178.313 176.094 -0.081 0.000 1.248 497 V CA 0.746 62.982 62.300 -0.107 0.000 1.156 497 V CB -0.389 31.370 31.823 -0.107 0.000 0.870 497 V HN 0.249 nan 8.190 nan 0.000 0.453 498 A N 2.264 125.043 122.820 -0.068 0.000 1.917 498 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 498 A C 2.534 180.091 177.584 -0.046 0.000 1.182 498 A CA 2.700 54.706 52.037 -0.051 0.000 0.633 498 A CB -0.996 17.982 19.000 -0.037 0.000 0.819 498 A HN 1.049 nan 8.150 nan 0.000 0.448 499 S N -0.600 115.075 115.700 -0.043 0.000 2.496 499 S HA 0.026 4.495 4.470 -0.002 0.000 0.224 499 S C 1.503 176.080 174.600 -0.039 0.000 0.996 499 S CA 0.989 59.169 58.200 -0.034 0.000 0.927 499 S CB -0.421 62.765 63.200 -0.024 0.000 0.774 499 S HN 1.141 nan 8.310 nan 0.000 0.524 500 V N -1.506 118.378 119.914 -0.051 0.000 3.590 500 V HA 0.439 4.558 4.120 -0.002 0.000 0.265 500 V C 0.807 176.862 176.094 -0.065 0.000 1.239 500 V CA -0.320 61.947 62.300 -0.054 0.000 1.117 500 V CB -0.605 31.183 31.823 -0.058 0.000 0.818 500 V HN 0.358 nan 8.190 nan 0.000 0.451 517 A N 1.482 124.310 122.820 0.014 0.000 2.462 517 A HA 0.679 4.998 4.320 -0.002 0.000 0.243 517 A C -1.491 176.102 177.584 0.015 0.000 1.076 517 A CA -0.362 51.679 52.037 0.008 0.000 0.773 517 A CB -0.361 18.643 19.000 0.007 0.000 1.010 517 A HN 0.614 nan 8.150 nan 0.000 0.493 518 P HA 0.306 nan 4.420 nan 0.000 0.271 518 P C -0.454 176.862 177.300 0.026 0.000 1.218 518 P CA -0.294 62.812 63.100 0.010 0.000 0.780 518 P CB 0.712 32.387 31.700 -0.041 0.000 0.901 519 K N 1.684 122.126 120.400 0.071 0.000 2.267 519 K HA 0.739 5.058 4.320 -0.002 0.000 0.246 519 K C 0.195 176.894 176.600 0.165 0.000 0.954 519 K CA -0.810 55.535 56.287 0.096 0.000 0.824 519 K CB 1.739 34.300 32.500 0.101 0.000 1.167 519 K HN 0.675 nan 8.250 nan 0.000 0.431 520 I N -2.383 118.292 120.570 0.176 0.000 2.828 520 I HA 0.672 4.841 4.170 -0.002 0.000 0.302 520 I C -0.445 175.815 176.117 0.238 0.000 1.101 520 I CA -0.620 60.864 61.300 0.306 0.000 1.031 520 I CB 2.754 40.940 38.000 0.310 0.000 1.231 520 I HN 0.428 nan 8.210 nan 0.000 0.427 521 S N 5.511 121.377 115.700 0.276 0.000 2.457 521 S HA 0.733 5.202 4.470 -0.002 0.000 0.289 521 S C -0.220 174.529 174.600 0.249 0.000 1.163 521 S CA -0.597 57.733 58.200 0.216 0.000 1.078 521 S CB 0.917 64.213 63.200 0.161 0.000 0.987 521 S HN 0.615 nan 8.310 nan 0.000 0.482 522 I N 0.204 120.923 120.570 0.247 0.000 3.042 522 I HA 0.937 5.106 4.170 -0.002 0.000 0.310 522 I C -1.322 175.067 176.117 0.454 0.000 1.117 522 I CA -1.483 59.959 61.300 0.237 0.000 1.003 522 I CB 2.126 40.153 38.000 0.045 0.000 1.228 522 I HN 0.593 nan 8.210 nan 0.000 0.443 523 F N 1.300 121.452 119.950 0.337 0.000 2.619 523 F HA 0.860 5.386 4.527 -0.002 0.000 0.308 523 F C -3.075 173.022 175.800 0.494 0.000 1.097 523 F CA -2.367 55.891 58.000 0.430 0.000 0.953 523 F CB 1.114 40.258 39.000 0.239 0.000 1.287 523 F HN 0.254 nan 8.300 nan 0.000 0.446 524 P HA 0.182 nan 4.420 nan 0.000 0.274 524 P C -1.146 176.386 177.300 0.387 0.000 1.237 524 P CA -0.423 62.996 63.100 0.531 0.000 0.793 524 P CB 1.336 33.249 31.700 0.356 0.000 0.977 525 R N 0.669 121.325 120.500 0.260 0.000 2.297 525 R HA 0.233 4.572 4.340 -0.002 0.000 0.308 525 R C 1.384 177.794 176.300 0.182 0.000 1.029 525 R CA -0.117 56.102 56.100 0.198 0.000 0.929 525 R CB 0.390 30.762 30.300 0.119 0.000 1.046 525 R HN 0.533 nan 8.270 nan 0.000 0.461 526 T N -0.261 114.392 114.554 0.166 0.000 2.857 526 T HA -0.028 4.321 4.350 -0.002 0.000 0.266 526 T C 0.708 175.479 174.700 0.118 0.000 1.048 526 T CA 0.870 63.051 62.100 0.135 0.000 1.139 526 T CB 0.051 68.989 68.868 0.116 0.000 0.874 526 T HN 0.446 nan 8.240 nan 0.000 0.455 527 T N 3.241 117.861 114.554 0.110 0.000 2.771 527 T HA 0.506 4.855 4.350 -0.002 0.000 0.281 527 T C -0.723 174.040 174.700 0.105 0.000 0.982 527 T CA -0.730 61.431 62.100 0.102 0.000 0.978 527 T CB 0.774 69.689 68.868 0.078 0.000 0.930 527 T HN 0.282 nan 8.240 nan 0.000 0.447 528 N N 1.186 119.958 118.700 0.119 0.000 2.310 528 N HA 0.300 5.039 4.740 -0.002 0.000 0.292 528 N C 0.192 175.645 175.510 -0.095 0.000 1.049 528 N CA -0.458 52.629 53.050 0.063 0.000 0.849 528 N CB 2.288 40.880 38.487 0.175 0.000 1.532 528 N HN 0.632 nan 8.380 nan 0.000 0.479 529 S N 0.111 115.727 115.700 -0.141 0.000 2.687 529 S HA 0.181 4.650 4.470 -0.002 0.000 0.247 529 S C 0.214 174.779 174.600 -0.059 0.000 1.050 529 S CA -0.286 57.847 58.200 -0.113 0.000 1.063 529 S CB -0.108 63.126 63.200 0.056 0.000 1.039 529 S HN 0.388 nan 8.310 nan 0.000 0.580 530 F N 3.981 123.819 119.950 -0.187 0.000 2.661 530 F HA 0.435 4.961 4.527 -0.002 0.000 0.356 530 F C 0.148 176.157 175.800 0.349 0.000 1.244 530 F CA -0.538 57.573 58.000 0.186 0.000 1.290 530 F CB -0.683 38.449 39.000 0.219 0.000 1.677 530 F HN 0.257 nan 8.300 nan 0.000 0.649 531 H N 2.002 121.281 119.070 0.349 0.000 2.622 531 H HA 0.408 4.963 4.556 -0.002 0.000 0.363 531 H C -0.246 174.994 175.328 -0.146 0.000 1.151 531 H CA -1.490 54.610 56.048 0.086 0.000 1.184 531 H CB 1.743 31.547 29.762 0.070 0.000 1.643 531 H HN 0.137 nan 8.280 nan 0.000 0.531 532 L N 3.011 123.892 121.223 -0.571 0.000 2.529 532 L HA 0.003 4.342 4.340 -0.002 0.000 0.287 532 L C -1.942 174.837 176.870 -0.151 0.000 1.241 532 L CA -1.383 53.109 54.840 -0.578 0.000 0.857 532 L CB -0.044 41.615 42.059 -0.666 0.000 1.113 532 L HN 0.411 nan 8.230 nan 0.000 0.504 533 P HA 0.013 nan 4.420 nan 0.000 0.268 533 P C -0.184 177.074 177.300 -0.070 0.000 1.205 533 P CA -0.235 62.789 63.100 -0.126 0.000 0.771 533 P CB 0.500 31.985 31.700 -0.360 0.000 0.858 534 D N 0.016 120.406 120.400 -0.017 0.000 2.182 534 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 534 D C 0.451 176.740 176.300 -0.018 0.000 0.986 534 D CA 1.518 55.510 54.000 -0.013 0.000 0.847 534 D CB -0.297 40.507 40.800 0.007 0.000 0.942 534 D HN 0.412 nan 8.370 nan 0.000 0.467 535 D N 0.297 120.680 120.400 -0.030 0.000 2.365 535 D HA 0.051 4.690 4.640 -0.002 0.000 0.237 535 D C -1.674 174.600 176.300 -0.042 0.000 1.190 535 D CA -2.032 51.945 54.000 -0.038 0.000 0.867 535 D CB 1.500 42.280 40.800 -0.033 0.000 1.050 535 D HN -0.006 nan 8.370 nan 0.000 0.491 536 P HA -0.093 nan 4.420 nan 0.000 0.234 536 P C 0.919 178.228 177.300 0.015 0.000 1.167 536 P CA 0.449 63.578 63.100 0.048 0.000 0.763 536 P CB 0.132 31.902 31.700 0.115 0.000 0.835 537 S N -1.326 114.335 115.700 -0.065 0.000 2.522 537 S HA 0.018 4.487 4.470 -0.002 0.000 0.227 537 S C 1.071 175.670 174.600 -0.001 0.000 0.986 537 S CA -0.041 58.127 58.200 -0.053 0.000 0.929 537 S CB -0.681 62.468 63.200 -0.084 0.000 0.769 537 S HN -0.101 nan 8.310 nan 0.000 0.529 538 I N 4.453 125.017 120.570 -0.011 0.000 2.471 538 I HA 0.349 4.518 4.170 -0.002 0.000 0.286 538 I C -2.226 173.903 176.117 0.020 0.000 1.079 538 I CA -2.960 58.334 61.300 -0.011 0.000 1.398 538 I CB 0.131 38.083 38.000 -0.081 0.000 1.403 538 I HN 0.111 nan 8.210 nan 0.000 0.530 539 P HA 0.365 nan 4.420 nan 0.000 0.275 539 P C -0.651 176.724 177.300 0.126 0.000 1.228 539 P CA -0.207 62.961 63.100 0.114 0.000 0.786 539 P CB 1.143 32.924 31.700 0.134 0.000 0.927 540 I N -1.016 119.661 120.570 0.178 0.000 2.934 540 I HA 0.638 4.807 4.170 -0.002 0.000 0.306 540 I C -1.026 175.240 176.117 0.249 0.000 1.110 540 I CA -1.574 59.865 61.300 0.233 0.000 1.019 540 I CB 2.321 40.496 38.000 0.292 0.000 1.227 540 I HN 0.083 nan 8.210 nan 0.000 0.434 541 I N 4.443 125.156 120.570 0.237 0.000 2.436 541 I HA 0.466 4.635 4.170 -0.002 0.000 0.289 541 I C -0.674 175.546 176.117 0.172 0.000 1.010 541 I CA -0.485 60.939 61.300 0.207 0.000 1.098 541 I CB 2.009 40.058 38.000 0.082 0.000 1.266 541 I HN 0.507 nan 8.210 nan 0.000 0.434 542 M N 6.381 125.988 119.600 0.013 0.000 2.311 542 M HA 0.552 5.031 4.480 -0.002 0.000 0.325 542 M C -1.138 174.997 176.300 -0.274 0.000 1.061 542 M CA -0.818 54.164 55.300 -0.530 0.000 0.957 542 M CB 2.398 34.227 32.600 -1.285 0.000 1.646 542 M HN 0.177 nan 8.290 nan 0.000 0.434 543 V N 2.102 121.916 119.914 -0.166 0.000 2.380 543 V HA 0.729 4.848 4.120 -0.002 0.000 0.286 543 V C 0.090 176.380 176.094 0.327 0.000 1.015 543 V CA -0.551 61.831 62.300 0.137 0.000 0.834 543 V CB 1.560 33.441 31.823 0.096 0.000 1.009 543 V HN 1.042 nan 8.190 nan 0.000 0.428 544 G N 6.009 115.036 108.800 0.378 0.000 3.703 544 G HA2 0.485 4.444 3.960 -0.002 0.000 0.311 544 G HA3 0.485 4.444 3.960 -0.002 0.000 0.311 544 G C -2.960 172.174 174.900 0.390 0.000 1.430 544 G CA -1.037 44.361 45.100 0.497 0.000 0.785 544 G HN 0.467 nan 8.290 nan 0.000 0.491 545 P HA 0.353 nan 4.420 nan 0.000 0.275 545 P C 1.187 178.554 177.300 0.111 0.000 1.228 545 P CA 1.187 64.295 63.100 0.013 0.000 0.786 545 P CB 1.710 33.391 31.700 -0.032 0.000 0.927 546 G N 2.894 111.741 108.800 0.079 0.000 2.614 546 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.303 546 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.303 546 G C 1.093 176.265 174.900 0.452 0.000 1.270 546 G CA 1.211 46.484 45.100 0.287 0.000 0.988 546 G HN 0.684 nan 8.290 nan 0.000 0.551 547 T N -0.955 113.815 114.554 0.359 0.000 3.051 547 T HA 0.229 4.578 4.350 -0.002 0.000 0.269 547 T C 2.441 177.364 174.700 0.371 0.000 1.127 547 T CA 1.505 63.868 62.100 0.438 0.000 1.107 547 T CB -0.472 68.705 68.868 0.515 0.000 0.898 547 T HN 1.816 nan 8.240 nan 0.000 0.517 548 G N 1.368 110.201 108.800 0.055 0.000 2.537 548 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.220 548 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.220 548 G C 1.293 176.211 174.900 0.029 0.000 1.111 548 G CA 0.455 45.393 45.100 -0.271 0.000 0.748 548 G HN 0.620 nan 8.290 nan 0.000 0.564 549 I N 0.482 121.224 120.570 0.287 0.000 2.614 549 I HA -0.041 4.128 4.170 -0.002 0.000 0.258 549 I C 2.915 179.072 176.117 0.067 0.000 1.189 549 I CA 0.819 62.309 61.300 0.317 0.000 1.462 549 I CB -0.030 38.126 38.000 0.260 0.000 1.092 549 I HN 0.248 nan 8.210 nan 0.000 0.442 550 A N 2.488 125.380 122.820 0.120 0.000 1.869 550 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 550 A C 0.006 177.555 177.584 -0.059 0.000 1.203 550 A CA 2.297 54.405 52.037 0.119 0.000 0.638 550 A CB -2.247 16.979 19.000 0.376 0.000 0.831 550 A HN 0.397 nan 8.150 nan 0.000 0.450 551 P HA -0.110 nan 4.420 nan 0.000 0.222 551 P C 0.918 177.908 177.300 -0.517 0.000 1.147 551 P CA 0.904 63.819 63.100 -0.309 0.000 0.790 551 P CB -0.253 31.216 31.700 -0.385 0.000 0.780 552 F N -0.173 119.573 119.950 -0.339 0.000 2.325 552 F HA -0.056 4.469 4.527 -0.002 0.000 0.299 552 F C 2.453 178.109 175.800 -0.241 0.000 1.090 552 F CA 0.179 57.931 58.000 -0.414 0.000 1.392 552 F CB -1.354 37.488 39.000 -0.263 0.000 1.053 552 F HN -0.184 nan 8.300 nan 0.000 0.521 553 I N 0.326 120.831 120.570 -0.109 0.000 2.226 553 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 553 I C 2.722 178.790 176.117 -0.082 0.000 1.100 553 I CA 1.603 62.793 61.300 -0.184 0.000 1.374 553 I CB -1.949 35.747 38.000 -0.507 0.000 1.057 553 I HN 0.181 nan 8.210 nan 0.000 0.413 554 G N 0.568 109.380 108.800 0.019 0.000 2.421 554 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 554 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 554 G C 1.561 176.605 174.900 0.241 0.000 1.171 554 G CA 0.280 45.474 45.100 0.157 0.000 0.775 554 G HN 0.150 nan 8.290 nan 0.000 0.543 555 F N 0.966 120.913 119.950 -0.005 0.000 2.091 555 F HA -0.004 4.522 4.527 -0.002 0.000 0.299 555 F C 2.692 178.410 175.800 -0.137 0.000 1.103 555 F CA 0.499 58.473 58.000 -0.043 0.000 1.228 555 F CB -0.955 38.026 39.000 -0.032 0.000 0.984 555 F HN 0.041 nan 8.300 nan 0.000 0.477 556 L N -0.827 120.328 121.223 -0.114 0.000 2.093 556 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 556 L C 2.455 178.977 176.870 -0.579 0.000 1.085 556 L CA 1.106 55.579 54.840 -0.612 0.000 0.755 556 L CB -0.732 40.514 42.059 -1.355 0.000 0.904 556 L HN 0.161 nan 8.230 nan 0.000 0.435 557 Q N -1.029 118.564 119.800 -0.344 0.000 2.050 557 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 557 Q C 2.253 178.269 176.000 0.027 0.000 0.980 557 Q CA 1.552 57.213 55.803 -0.237 0.000 0.840 557 Q CB -0.243 28.221 28.738 -0.458 0.000 0.898 557 Q HN 0.531 nan 8.270 nan 0.000 0.424 558 H N 0.575 119.623 119.070 -0.036 0.000 2.290 558 H HA -0.069 4.486 4.556 -0.002 0.000 0.298 558 H C 2.098 177.397 175.328 -0.048 0.000 1.087 558 H CA 1.365 57.407 56.048 -0.009 0.000 1.291 558 H CB 0.370 30.119 29.762 -0.021 0.000 1.369 558 H HN 0.079 nan 8.280 nan 0.000 0.492 559 R N 0.831 121.325 120.500 -0.009 0.000 2.096 559 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 559 R C 2.303 178.478 176.300 -0.208 0.000 1.127 559 R CA 1.059 57.074 56.100 -0.141 0.000 0.968 559 R CB -0.566 29.648 30.300 -0.144 0.000 0.861 559 R HN 0.605 nan 8.270 nan 0.000 0.440 560 E N 0.863 121.010 120.200 -0.087 0.000 2.058 560 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 560 E C 1.630 178.216 176.600 -0.022 0.000 0.997 560 E CA 1.331 57.743 56.400 0.021 0.000 0.801 560 E CB 0.198 30.076 29.700 0.297 0.000 0.746 560 E HN 0.026 nan 8.360 nan 0.000 0.450 561 K N 0.383 120.778 120.400 -0.009 0.000 2.057 561 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 561 K C 2.345 178.860 176.600 -0.141 0.000 1.050 561 K CA 0.880 57.120 56.287 -0.078 0.000 0.935 561 K CB -0.472 31.977 32.500 -0.085 0.000 0.715 561 K HN 0.299 nan 8.250 nan 0.000 0.439 562 L N 1.276 122.389 121.223 -0.184 0.000 2.042 562 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 562 L C 2.679 179.494 176.870 -0.091 0.000 1.076 562 L CA 1.411 56.194 54.840 -0.096 0.000 0.749 562 L CB -0.480 41.562 42.059 -0.029 0.000 0.893 562 L HN 0.278 nan 8.230 nan 0.000 0.432 563 Q N -0.249 119.324 119.800 -0.379 0.000 2.124 563 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 563 Q C 2.100 178.045 176.000 -0.092 0.000 0.977 563 Q CA 1.410 56.980 55.803 -0.388 0.000 0.850 563 Q CB -0.097 28.341 28.738 -0.500 0.000 0.901 563 Q HN 0.565 nan 8.270 nan 0.000 0.429 564 E N 0.758 120.899 120.200 -0.098 0.000 2.085 564 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 564 E C 2.087 178.636 176.600 -0.086 0.000 0.994 564 E CA 1.097 57.455 56.400 -0.069 0.000 0.801 564 E CB 0.033 29.685 29.700 -0.080 0.000 0.743 564 E HN 0.383 nan 8.360 nan 0.000 0.453 565 Q N -0.443 119.274 119.800 -0.139 0.000 2.084 565 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 565 Q C 0.275 176.040 176.000 -0.391 0.000 0.978 565 Q CA 1.202 56.828 55.803 -0.295 0.000 0.844 565 Q CB 0.004 28.516 28.738 -0.376 0.000 0.898 565 Q HN 0.409 nan 8.270 nan 0.000 0.426 566 H N -0.491 118.646 119.070 0.110 0.000 2.348 566 H HA 0.278 4.833 4.556 -0.002 0.000 0.232 566 H C -2.409 173.046 175.328 0.212 0.000 1.419 566 H CA -2.174 53.967 56.048 0.155 0.000 1.416 566 H CB 0.582 30.457 29.762 0.188 0.000 1.510 566 H HN 0.109 nan 8.280 nan 0.000 0.507 567 P HA -0.056 nan 4.420 nan 0.000 0.270 567 P C 0.351 177.760 177.300 0.182 0.000 1.227 567 P CA 0.270 63.476 63.100 0.177 0.000 0.788 567 P CB 0.687 32.444 31.700 0.094 0.000 0.926 568 D N -2.621 117.871 120.400 0.154 0.000 2.837 568 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 568 D C 0.859 177.198 176.300 0.065 0.000 1.033 568 D CA 1.834 55.892 54.000 0.097 0.000 1.021 568 D CB -1.855 38.983 40.800 0.063 0.000 1.101 568 D HN 0.628 nan 8.370 nan 0.000 0.431 569 G N 0.593 109.455 108.800 0.104 0.000 2.614 569 G HA2 0.182 4.141 3.960 -0.002 0.000 0.239 569 G HA3 0.182 4.141 3.960 -0.002 0.000 0.239 569 G C 0.267 175.017 174.900 -0.250 0.000 1.240 569 G CA -0.005 44.987 45.100 -0.179 0.000 0.842 569 G HN 0.142 nan 8.290 nan 0.000 0.584 570 N N 0.358 118.821 118.700 -0.395 0.000 2.482 570 N HA 0.226 4.965 4.740 -0.002 0.000 0.242 570 N C -1.261 174.013 175.510 -0.394 0.000 1.100 570 N CA -0.376 52.520 53.050 -0.257 0.000 0.946 570 N CB -0.276 38.104 38.487 -0.179 0.000 1.227 570 N HN 0.190 nan 8.380 nan 0.000 0.508 571 F N 0.792 120.743 119.950 0.001 0.000 2.436 571 F HA 0.495 5.022 4.527 -0.002 0.000 0.340 571 F C 1.490 177.294 175.800 0.007 0.000 1.113 571 F CA -0.753 57.248 58.000 0.001 0.000 1.022 571 F CB 1.444 40.446 39.000 0.004 0.000 1.128 571 F HN 0.311 nan 8.300 nan 0.000 0.466 572 G N 1.191 110.100 108.800 0.181 0.000 2.636 572 G HA2 0.441 4.400 3.960 -0.002 0.000 0.246 572 G HA3 0.441 4.400 3.960 -0.002 0.000 0.246 572 G C -0.324 174.659 174.900 0.138 0.000 1.216 572 G CA -0.454 44.721 45.100 0.125 0.000 0.854 572 G HN 0.918 nan 8.290 nan 0.000 0.572 573 A N 0.444 123.353 122.820 0.148 0.000 2.466 573 A HA 0.547 4.866 4.320 -0.002 0.000 0.238 573 A C 0.354 178.047 177.584 0.182 0.000 1.074 573 A CA 0.295 52.431 52.037 0.164 0.000 0.774 573 A CB 0.140 19.313 19.000 0.288 0.000 1.015 573 A HN 0.607 nan 8.150 nan 0.000 0.498 574 M N 1.265 120.934 119.600 0.114 0.000 2.142 574 M HA 0.305 4.784 4.480 -0.002 0.000 0.299 574 M C -1.798 174.555 176.300 0.089 0.000 0.960 574 M CA 0.215 55.584 55.300 0.115 0.000 0.920 574 M CB 1.598 34.203 32.600 0.009 0.000 1.541 574 M HN 0.755 nan 8.290 nan 0.000 0.429 575 W N 3.855 125.142 121.300 -0.023 0.000 2.520 575 W HA 0.649 5.309 4.660 -0.001 0.000 0.323 575 W C -1.076 175.348 176.519 -0.157 0.000 1.062 575 W CA -0.493 56.799 57.345 -0.088 0.000 1.215 575 W CB 1.214 30.651 29.460 -0.039 0.000 1.340 575 W HN 0.390 nan 8.180 nan 0.000 0.516 576 L N 4.205 125.389 121.223 -0.066 0.000 2.356 576 L HA 0.616 4.955 4.340 -0.002 0.000 0.277 576 L C -1.605 175.148 176.870 -0.195 0.000 0.996 576 L CA -0.943 53.846 54.840 -0.085 0.000 0.822 576 L CB 0.487 42.518 42.059 -0.046 0.000 1.256 576 L HN 0.233 nan 8.230 nan 0.000 0.413 577 F N 6.062 126.057 119.950 0.075 0.000 2.361 577 F HA 0.451 4.977 4.527 -0.001 0.000 0.364 577 F C -0.407 175.474 175.800 0.135 0.000 1.117 577 F CA -0.259 57.791 58.000 0.084 0.000 1.071 577 F CB 1.130 40.159 39.000 0.048 0.000 1.188 577 F HN 0.362 nan 8.300 nan 0.000 0.464 578 F N 2.279 122.278 119.950 0.082 0.000 2.522 578 F HA 0.868 5.394 4.527 -0.002 0.000 0.324 578 F C -0.165 175.603 175.800 -0.053 0.000 1.077 578 F CA -1.188 56.839 58.000 0.046 0.000 0.944 578 F CB 1.807 40.832 39.000 0.042 0.000 1.175 578 F HN 0.441 nan 8.300 nan 0.000 0.468 579 G N 2.382 110.550 108.800 -1.052 0.000 2.667 579 G HA2 0.640 4.599 3.960 -0.002 0.000 0.298 579 G HA3 0.640 4.599 3.960 -0.002 0.000 0.298 579 G C -1.681 172.572 174.900 -1.079 0.000 1.377 579 G CA -0.472 44.103 45.100 -0.875 0.000 0.964 579 G HN 1.204 nan 8.290 nan 0.000 0.493 580 C N 0.119 119.019 119.300 -0.666 0.000 3.336 580 C HA 0.680 5.139 4.460 -0.002 0.000 0.339 580 C C 1.309 176.234 174.990 -0.109 0.000 1.468 580 C CA -0.922 57.929 59.018 -0.279 0.000 1.287 580 C CB 1.202 28.912 27.740 -0.051 0.000 1.682 580 C HN 0.865 nan 8.230 nan 0.000 0.451 581 R N -0.090 120.386 120.500 -0.039 0.000 2.062 581 R HA 0.146 4.485 4.340 -0.002 0.000 0.226 581 R C 0.217 176.330 176.300 -0.313 0.000 1.125 581 R CA 1.074 57.056 56.100 -0.197 0.000 0.966 581 R CB -0.158 30.012 30.300 -0.217 0.000 0.861 581 R HN 0.699 nan 8.270 nan 0.000 0.433 582 H N -0.404 118.760 119.070 0.157 0.000 2.840 582 H HA 0.127 4.682 4.556 -0.002 0.000 0.340 582 H C -0.124 175.247 175.328 0.073 0.000 1.004 582 H CA -0.589 55.505 56.048 0.076 0.000 1.288 582 H CB 2.054 31.838 29.762 0.038 0.000 1.607 582 H HN -0.023 nan 8.280 nan 0.000 0.522 583 K N 1.702 122.006 120.400 -0.159 0.000 2.127 583 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 583 K C -0.044 176.614 176.600 0.097 0.000 1.047 583 K CA 1.737 57.870 56.287 -0.257 0.000 0.927 583 K CB 0.284 32.255 32.500 -0.881 0.000 0.716 583 K HN 0.434 nan 8.250 nan 0.000 0.450 584 D N -0.671 119.757 120.400 0.047 0.000 2.358 584 D HA 0.067 4.706 4.640 -0.002 0.000 0.224 584 D C 0.908 177.247 176.300 0.065 0.000 1.123 584 D CA 0.201 54.228 54.000 0.045 0.000 0.833 584 D CB 0.547 41.337 40.800 -0.016 0.000 0.946 584 D HN 0.296 nan 8.370 nan 0.000 0.505 585 R N 0.111 120.697 120.500 0.143 0.000 2.622 585 R HA 0.050 4.389 4.340 -0.002 0.000 0.180 585 R C 0.083 176.481 176.300 0.162 0.000 0.813 585 R CA 0.239 56.415 56.100 0.126 0.000 1.049 585 R CB 0.522 30.893 30.300 0.119 0.000 1.438 585 R HN -0.045 nan 8.270 nan 0.000 0.636 586 D N -0.255 120.293 120.400 0.246 0.000 2.740 586 D HA -0.051 4.588 4.640 -0.002 0.000 0.301 586 D C -0.592 175.961 176.300 0.422 0.000 1.408 586 D CA -0.491 53.665 54.000 0.259 0.000 0.808 586 D CB -0.648 40.285 40.800 0.221 0.000 1.128 586 D HN 0.219 nan 8.370 nan 0.000 0.465 587 Y N 2.235 122.712 120.300 0.294 0.000 2.530 587 Y HA 0.226 4.775 4.550 -0.001 0.000 0.340 587 Y C 0.104 176.146 175.900 0.237 0.000 1.247 587 Y CA -0.871 57.483 58.100 0.422 0.000 1.727 587 Y CB 0.067 38.771 38.460 0.406 0.000 1.613 587 Y HN -0.094 nan 8.280 nan 0.000 0.464 588 L N 5.773 127.294 121.223 0.496 0.000 2.514 588 L HA -0.106 4.232 4.340 -0.002 0.000 0.280 588 L C 0.342 177.264 176.870 0.086 0.000 1.223 588 L CA 0.173 55.081 54.840 0.113 0.000 0.864 588 L CB -0.110 42.066 42.059 0.196 0.000 1.118 588 L HN 0.739 nan 8.230 nan 0.000 0.494 589 F N 0.251 120.176 119.950 -0.042 0.000 3.084 589 F HA -0.288 4.238 4.527 -0.002 0.000 0.286 589 F C 1.865 177.588 175.800 -0.129 0.000 0.855 589 F CA 1.086 59.041 58.000 -0.074 0.000 1.091 589 F CB -1.367 37.605 39.000 -0.046 0.000 1.177 589 F HN 0.591 nan 8.300 nan 0.000 0.542 590 R N 0.775 121.185 120.500 -0.150 0.000 2.096 590 R HA -0.212 4.127 4.340 -0.002 0.000 0.240 590 R C 2.220 178.406 176.300 -0.190 0.000 1.139 590 R CA 2.336 58.169 56.100 -0.445 0.000 0.952 590 R CB -0.078 29.691 30.300 -0.886 0.000 0.854 590 R HN 0.275 nan 8.270 nan 0.000 0.436 591 K N 0.181 120.506 120.400 -0.125 0.000 2.057 591 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 591 K C 1.961 178.539 176.600 -0.037 0.000 1.050 591 K CA 1.606 57.851 56.287 -0.069 0.000 0.935 591 K CB -0.401 32.060 32.500 -0.065 0.000 0.715 591 K HN 0.512 nan 8.250 nan 0.000 0.439 592 E N 0.459 120.645 120.200 -0.024 0.000 2.077 592 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 592 E C 2.038 178.528 176.600 -0.183 0.000 0.989 592 E CA 1.102 57.419 56.400 -0.140 0.000 0.800 592 E CB -0.115 29.560 29.700 -0.042 0.000 0.746 592 E HN 0.299 nan 8.360 nan 0.000 0.452 593 L N 0.285 121.540 121.223 0.053 0.000 2.046 593 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 593 L C 2.854 179.797 176.870 0.121 0.000 1.077 593 L CA 1.216 56.167 54.840 0.185 0.000 0.747 593 L CB -0.438 41.733 42.059 0.187 0.000 0.896 593 L HN 0.135 nan 8.230 nan 0.000 0.432 594 R N -0.479 120.055 120.500 0.056 0.000 2.091 594 R HA -0.256 4.083 4.340 -0.002 0.000 0.238 594 R C 2.428 178.759 176.300 0.051 0.000 1.136 594 R CA 1.984 58.111 56.100 0.045 0.000 0.959 594 R CB -0.323 29.988 30.300 0.018 0.000 0.856 594 R HN 0.422 nan 8.270 nan 0.000 0.437 595 H N -0.516 118.519 119.070 -0.058 0.000 2.290 595 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 595 H C 1.602 176.976 175.328 0.077 0.000 1.087 595 H CA 2.462 58.491 56.048 -0.031 0.000 1.291 595 H CB -0.319 29.317 29.762 -0.210 0.000 1.369 595 H HN 0.165 nan 8.280 nan 0.000 0.492 596 F N 0.358 120.332 119.950 0.041 0.000 2.126 596 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 596 F C 2.502 178.255 175.800 -0.079 0.000 1.096 596 F CA 1.086 59.063 58.000 -0.038 0.000 1.255 596 F CB -0.853 38.157 39.000 0.017 0.000 0.997 596 F HN 0.188 nan 8.300 nan 0.000 0.479 597 L N -0.134 121.157 121.223 0.113 0.000 2.017 597 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 597 L C 2.614 179.449 176.870 -0.059 0.000 1.073 597 L CA 1.566 56.404 54.840 -0.004 0.000 0.745 597 L CB -0.711 41.340 42.059 -0.013 0.000 0.894 597 L HN 0.083 nan 8.230 nan 0.000 0.432 598 K N 0.044 120.398 120.400 -0.076 0.000 2.063 598 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 598 K C 1.551 177.971 176.600 -0.299 0.000 1.048 598 K CA 1.826 58.002 56.287 -0.186 0.000 0.928 598 K CB -0.127 32.249 32.500 -0.207 0.000 0.713 598 K HN 0.413 nan 8.250 nan 0.000 0.442 599 H N -1.219 117.741 119.070 -0.182 0.000 2.536 599 H HA 0.191 4.746 4.556 -0.002 0.000 0.276 599 H C 0.769 176.037 175.328 -0.101 0.000 1.019 599 H CA 0.638 56.594 56.048 -0.154 0.000 1.159 599 H CB 0.564 30.188 29.762 -0.230 0.000 1.373 599 H HN 0.578 nan 8.280 nan 0.000 0.584 600 G N 0.462 109.244 108.800 -0.030 0.000 2.179 600 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 600 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 600 G C 0.851 175.722 174.900 -0.049 0.000 1.010 600 G CA 0.853 45.921 45.100 -0.054 0.000 0.736 600 G HN 0.463 nan 8.290 nan 0.000 0.513 601 I N -1.038 119.521 120.570 -0.019 0.000 2.512 601 I HA 0.260 4.429 4.170 -0.002 0.000 0.247 601 I C 1.339 177.397 176.117 -0.099 0.000 1.094 601 I CA 0.144 61.409 61.300 -0.058 0.000 1.427 601 I CB -0.053 37.948 38.000 0.002 0.000 1.149 601 I HN 0.232 nan 8.210 nan 0.000 0.438 602 L N 0.643 121.827 121.223 -0.066 0.000 2.290 602 L HA 0.214 4.553 4.340 -0.002 0.000 0.284 602 L C 0.982 177.740 176.870 -0.187 0.000 1.078 602 L CA 0.722 55.496 54.840 -0.110 0.000 0.815 602 L CB 0.813 42.852 42.059 -0.032 0.000 1.162 602 L HN 0.093 nan 8.230 nan 0.000 0.435 603 T N 3.770 118.158 114.554 -0.277 0.000 2.852 603 T HA 0.118 4.467 4.350 -0.002 0.000 0.256 603 T C 0.191 174.346 174.700 -0.908 0.000 1.038 603 T CA 1.017 62.816 62.100 -0.502 0.000 1.141 603 T CB -0.180 68.422 68.868 -0.443 0.000 0.869 603 T HN 0.501 nan 8.240 nan 0.000 0.439 604 H N -0.353 118.346 119.070 -0.618 0.000 2.771 604 H HA 0.587 5.142 4.556 -0.002 0.000 0.361 604 H C -1.471 173.534 175.328 -0.537 0.000 1.108 604 H CA -1.074 54.514 56.048 -0.767 0.000 1.201 604 H CB 2.091 30.875 29.762 -1.630 0.000 1.681 604 H HN 0.050 nan 8.280 nan 0.000 0.534 605 L N 3.371 124.440 121.223 -0.257 0.000 2.356 605 L HA 0.403 4.742 4.340 -0.002 0.000 0.277 605 L C -1.080 175.676 176.870 -0.189 0.000 0.996 605 L CA -0.565 54.170 54.840 -0.174 0.000 0.822 605 L CB 1.022 43.063 42.059 -0.029 0.000 1.256 605 L HN 0.325 nan 8.230 nan 0.000 0.413 606 K N 5.451 125.699 120.400 -0.253 0.000 2.483 606 K HA 0.571 4.890 4.320 -0.002 0.000 0.256 606 K C -1.393 175.160 176.600 -0.079 0.000 0.961 606 K CA -0.496 55.681 56.287 -0.183 0.000 0.873 606 K CB 2.123 34.455 32.500 -0.280 0.000 1.107 606 K HN 0.404 nan 8.250 nan 0.000 0.432 607 V N 1.662 121.504 119.914 -0.120 0.000 2.513 607 V HA 0.438 4.557 4.120 -0.002 0.000 0.299 607 V C 0.003 175.752 176.094 -0.575 0.000 1.035 607 V CA -0.730 61.376 62.300 -0.324 0.000 0.889 607 V CB 1.916 33.475 31.823 -0.440 0.000 0.988 607 V HN 0.655 nan 8.190 nan 0.000 0.440 608 S N 3.836 119.133 115.700 -0.672 0.000 2.537 608 S HA 0.811 5.280 4.470 -0.002 0.000 0.301 608 S C -1.035 173.012 174.600 -0.922 0.000 1.092 608 S CA -0.374 57.458 58.200 -0.614 0.000 1.048 608 S CB 1.264 64.281 63.200 -0.305 0.000 1.053 608 S HN 0.455 nan 8.310 nan 0.000 0.501 609 F N 1.451 121.278 119.950 -0.205 0.000 2.445 609 F HA 0.320 4.847 4.527 -0.001 0.000 0.348 609 F C 1.388 177.019 175.800 -0.282 0.000 1.125 609 F CA -0.943 56.923 58.000 -0.224 0.000 0.983 609 F CB 1.508 40.424 39.000 -0.139 0.000 1.198 609 F HN 0.660 nan 8.300 nan 0.000 0.436 610 S N 1.764 117.337 115.700 -0.212 0.000 2.496 610 S HA 0.075 4.544 4.470 -0.002 0.000 0.224 610 S C 1.238 175.686 174.600 -0.252 0.000 0.996 610 S CA 0.352 58.320 58.200 -0.386 0.000 0.927 610 S CB -0.057 62.891 63.200 -0.420 0.000 0.774 610 S HN 0.727 nan 8.310 nan 0.000 0.524 611 R N 0.399 120.758 120.500 -0.236 0.000 2.549 611 R HA 0.311 4.650 4.340 -0.002 0.000 0.344 611 R C -1.107 175.147 176.300 -0.077 0.000 0.979 611 R CA -0.296 55.672 56.100 -0.220 0.000 1.140 611 R CB 0.430 30.489 30.300 -0.402 0.000 1.377 611 R HN 0.292 nan 8.270 nan 0.000 0.541 612 D N 1.413 121.801 120.400 -0.021 0.000 2.302 612 D HA 0.222 4.861 4.640 -0.002 0.000 0.248 612 D C -0.047 176.276 176.300 0.039 0.000 1.094 612 D CA 0.025 54.065 54.000 0.067 0.000 0.897 612 D CB 1.433 42.245 40.800 0.021 0.000 1.200 612 D HN 0.122 nan 8.370 nan 0.000 0.429 613 A N 3.276 126.121 122.820 0.042 0.000 2.488 613 A HA 0.436 4.755 4.320 -0.002 0.000 0.249 613 A C -1.640 175.956 177.584 0.021 0.000 1.083 613 A CA -0.767 51.286 52.037 0.027 0.000 0.768 613 A CB -0.465 18.550 19.000 0.025 0.000 1.017 613 A HN 0.394 nan 8.150 nan 0.000 0.496 622 A N 2.137 124.965 122.820 0.014 0.000 2.573 622 A HA 0.024 4.343 4.320 -0.002 0.000 0.250 622 A C 1.294 178.828 177.584 -0.083 0.000 1.049 622 A CA 0.949 52.982 52.037 -0.006 0.000 0.767 622 A CB 0.241 19.260 19.000 0.032 0.000 0.965 622 A HN 0.674 nan 8.150 nan 0.000 0.514 623 K N 1.505 121.814 120.400 -0.152 0.000 2.242 623 K HA 0.152 4.471 4.320 -0.002 0.000 0.200 623 K C -0.665 175.545 176.600 -0.649 0.000 1.050 623 K CA 0.749 56.790 56.287 -0.409 0.000 0.981 623 K CB 0.114 32.313 32.500 -0.502 0.000 0.795 623 K HN 0.768 nan 8.250 nan 0.000 0.477 624 Y N -1.448 118.815 120.300 -0.061 0.000 2.634 624 Y HA 0.105 4.654 4.550 -0.001 0.000 0.340 624 Y C 1.095 176.955 175.900 -0.067 0.000 1.058 624 Y CA -1.168 56.884 58.100 -0.080 0.000 1.081 624 Y CB 1.299 39.722 38.460 -0.062 0.000 1.295 624 Y HN -0.260 nan 8.280 nan 0.000 0.487 625 V N -1.157 118.825 119.914 0.112 0.000 2.392 625 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 625 V C 1.845 177.937 176.094 -0.003 0.000 1.059 625 V CA 2.182 64.519 62.300 0.063 0.000 1.051 625 V CB -0.740 31.119 31.823 0.059 0.000 0.658 625 V HN 0.953 nan 8.190 nan 0.000 0.455 626 Q N 0.746 120.548 119.800 0.003 0.000 2.170 626 Q HA -0.255 4.084 4.340 -0.002 0.000 0.203 626 Q C 1.703 177.684 176.000 -0.031 0.000 0.976 626 Q CA 2.184 57.956 55.803 -0.053 0.000 0.858 626 Q CB -0.851 27.865 28.738 -0.036 0.000 0.907 626 Q HN 0.665 nan 8.270 nan 0.000 0.433 627 D N 1.294 121.717 120.400 0.039 0.000 2.117 627 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 627 D C 1.491 177.827 176.300 0.059 0.000 0.982 627 D CA 1.026 55.053 54.000 0.044 0.000 0.828 627 D CB -0.430 40.408 40.800 0.063 0.000 0.967 627 D HN 0.464 nan 8.370 nan 0.000 0.464 628 N N 0.099 118.862 118.700 0.106 0.000 2.244 628 N HA -0.018 4.721 4.740 -0.002 0.000 0.183 628 N C 1.966 177.637 175.510 0.269 0.000 1.016 628 N CA 0.205 53.413 53.050 0.263 0.000 0.866 628 N CB 0.148 38.865 38.487 0.383 0.000 0.980 628 N HN 0.078 nan 8.380 nan 0.000 0.430 629 I N 1.287 121.767 120.570 -0.150 0.000 2.226 629 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 629 I C 2.254 178.279 176.117 -0.153 0.000 1.100 629 I CA 1.123 62.135 61.300 -0.480 0.000 1.374 629 I CB -0.269 37.315 38.000 -0.693 0.000 1.057 629 I HN 0.229 nan 8.210 nan 0.000 0.413 630 Q N 0.458 120.201 119.800 -0.096 0.000 2.135 630 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 630 Q C 2.367 178.341 176.000 -0.043 0.000 0.981 630 Q CA 1.365 57.129 55.803 -0.066 0.000 0.856 630 Q CB -0.223 28.484 28.738 -0.051 0.000 0.902 630 Q HN 0.567 nan 8.270 nan 0.000 0.425 631 L N -0.423 120.796 121.223 -0.007 0.000 2.275 631 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 631 L C 0.672 177.356 176.870 -0.310 0.000 1.119 631 L CA 0.904 55.673 54.840 -0.120 0.000 0.790 631 L CB -0.088 41.917 42.059 -0.091 0.000 0.919 631 L HN 0.254 nan 8.230 nan 0.000 0.443 632 H N -1.703 117.404 119.070 0.061 0.000 2.467 632 H HA 0.198 4.753 4.556 -0.002 0.000 0.275 632 H C 1.661 176.945 175.328 -0.073 0.000 1.131 632 H CA 0.164 56.246 56.048 0.057 0.000 0.989 632 H CB 0.375 30.273 29.762 0.227 0.000 1.696 632 H HN 0.068 nan 8.280 nan 0.000 0.574 633 G N 0.318 109.098 108.800 -0.035 0.000 2.442 633 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 633 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 633 G C 1.525 176.372 174.900 -0.088 0.000 1.141 633 G CA 0.736 45.784 45.100 -0.086 0.000 0.763 633 G HN 0.458 nan 8.290 nan 0.000 0.554 634 Q N -0.282 119.484 119.800 -0.056 0.000 2.050 634 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 634 Q C 2.603 178.568 176.000 -0.057 0.000 0.980 634 Q CA 1.662 57.439 55.803 -0.045 0.000 0.840 634 Q CB -0.162 28.566 28.738 -0.017 0.000 0.898 634 Q HN 0.610 nan 8.270 nan 0.000 0.424 635 Q N -0.550 119.213 119.800 -0.063 0.000 2.119 635 Q HA -0.109 4.230 4.340 -0.002 0.000 0.201 635 Q C 2.183 178.021 176.000 -0.270 0.000 0.972 635 Q CA 1.551 57.282 55.803 -0.120 0.000 0.847 635 Q CB 0.142 28.821 28.738 -0.098 0.000 0.903 635 Q HN 0.226 nan 8.270 nan 0.000 0.433 636 V N 0.820 120.544 119.914 -0.318 0.000 2.295 636 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 636 V C 2.231 178.195 176.094 -0.216 0.000 1.049 636 V CA 1.870 63.972 62.300 -0.331 0.000 1.024 636 V CB -0.980 30.658 31.823 -0.309 0.000 0.648 636 V HN 0.431 nan 8.190 nan 0.000 0.447 637 A N -0.013 122.711 122.820 -0.160 0.000 1.883 637 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 637 A C 2.386 179.917 177.584 -0.089 0.000 1.186 637 A CA 2.322 54.289 52.037 -0.116 0.000 0.624 637 A CB -0.611 18.334 19.000 -0.091 0.000 0.822 637 A HN 0.500 nan 8.150 nan 0.000 0.444 638 R N -0.366 120.089 120.500 -0.075 0.000 2.073 638 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 638 R C 2.010 178.287 176.300 -0.038 0.000 1.134 638 R CA 1.735 57.810 56.100 -0.042 0.000 0.952 638 R CB -0.454 29.835 30.300 -0.019 0.000 0.850 638 R HN 0.547 nan 8.270 nan 0.000 0.433 639 I N 0.778 121.310 120.570 -0.064 0.000 2.118 639 I HA -0.362 3.807 4.170 -0.002 0.000 0.241 639 I C 2.187 178.284 176.117 -0.034 0.000 1.070 639 I CA 1.537 62.810 61.300 -0.046 0.000 1.327 639 I CB -0.222 37.714 38.000 -0.106 0.000 1.034 639 I HN 0.277 nan 8.210 nan 0.000 0.405 640 L N -0.380 120.802 121.223 -0.069 0.000 2.109 640 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 640 L C 2.181 179.028 176.870 -0.039 0.000 1.086 640 L CA 1.095 55.899 54.840 -0.059 0.000 0.760 640 L CB -0.225 41.770 42.059 -0.108 0.000 0.910 640 L HN 0.284 nan 8.230 nan 0.000 0.437 641 L N -1.674 119.524 121.223 -0.041 0.000 2.515 641 L HA 0.062 4.401 4.340 -0.002 0.000 0.223 641 L C 2.018 178.879 176.870 -0.016 0.000 1.079 641 L CA 0.062 54.883 54.840 -0.030 0.000 0.857 641 L CB 0.034 42.070 42.059 -0.039 0.000 1.050 641 L HN 0.203 nan 8.230 nan 0.000 0.476 642 Q N -0.297 119.497 119.800 -0.011 0.000 2.316 642 Q HA 0.118 4.457 4.340 -0.002 0.000 0.235 642 Q C 0.669 176.675 176.000 0.010 0.000 0.863 642 Q CA 0.442 56.245 55.803 -0.000 0.000 0.939 642 Q CB 0.953 29.691 28.738 0.001 0.000 1.108 642 Q HN 0.481 nan 8.270 nan 0.000 0.522 643 E N 1.063 121.272 120.200 0.015 0.000 2.603 643 E HA 0.170 4.519 4.350 -0.002 0.000 0.211 643 E C -0.457 176.168 176.600 0.042 0.000 0.995 643 E CA -0.249 56.169 56.400 0.029 0.000 0.990 643 E CB 0.443 30.166 29.700 0.038 0.000 1.036 643 E HN 0.215 nan 8.360 nan 0.000 0.475 644 N N 0.543 119.269 118.700 0.042 0.000 2.741 644 N HA -0.138 4.601 4.740 -0.002 0.000 0.250 644 N C 0.298 175.892 175.510 0.140 0.000 1.115 644 N CA 0.715 53.807 53.050 0.069 0.000 0.724 644 N CB -1.306 37.223 38.487 0.069 0.000 1.090 644 N HN 0.293 nan 8.380 nan 0.000 0.558 645 G N -0.767 108.102 108.800 0.115 0.000 2.599 645 G HA2 0.399 4.358 3.960 -0.002 0.000 0.264 645 G HA3 0.399 4.358 3.960 -0.002 0.000 0.264 645 G C -0.310 174.759 174.900 0.280 0.000 1.200 645 G CA -0.226 44.974 45.100 0.167 0.000 0.896 645 G HN 0.403 nan 8.290 nan 0.000 0.536 646 H N -1.136 117.936 119.070 0.004 0.000 2.622 646 H HA 0.506 5.061 4.556 -0.002 0.000 0.363 646 H C -0.863 174.409 175.328 -0.092 0.000 1.151 646 H CA -0.634 55.363 56.048 -0.085 0.000 1.184 646 H CB 2.842 32.536 29.762 -0.112 0.000 1.643 646 H HN 0.347 nan 8.280 nan 0.000 0.531 647 I N 2.336 122.828 120.570 -0.131 0.000 2.569 647 I HA 0.320 4.489 4.170 -0.002 0.000 0.296 647 I C -1.565 174.430 176.117 -0.204 0.000 1.028 647 I CA -0.710 60.521 61.300 -0.114 0.000 1.082 647 I CB 1.386 39.232 38.000 -0.257 0.000 1.264 647 I HN 0.523 nan 8.210 nan 0.000 0.429 648 Y N 5.338 125.703 120.300 0.109 0.000 2.391 648 Y HA 0.632 5.181 4.550 -0.002 0.000 0.341 648 Y C -0.709 175.442 175.900 0.418 0.000 0.965 648 Y CA -0.910 57.353 58.100 0.272 0.000 1.067 648 Y CB 2.204 40.804 38.460 0.233 0.000 1.199 648 Y HN 0.139 nan 8.280 nan 0.000 0.450 649 V N 2.813 123.161 119.914 0.723 0.000 2.483 649 V HA 0.495 4.614 4.120 -0.002 0.000 0.297 649 V C -0.876 175.478 176.094 0.434 0.000 1.027 649 V CA -0.826 61.777 62.300 0.505 0.000 0.855 649 V CB 1.634 33.661 31.823 0.339 0.000 0.995 649 V HN 0.940 nan 8.190 nan 0.000 0.424 650 C N 3.981 123.446 119.300 0.275 0.000 2.698 650 C HA 1.035 5.494 4.460 -0.002 0.000 0.309 650 C C 0.288 175.024 174.990 -0.423 0.000 1.186 650 C CA 0.656 59.540 59.018 -0.223 0.000 1.474 650 C CB 0.675 28.178 27.740 -0.396 0.000 2.020 650 C HN 1.495 nan 8.230 nan 0.000 0.474 651 G N 4.347 112.635 108.800 -0.853 0.000 2.341 651 G HA2 0.198 4.157 3.960 -0.002 0.000 0.293 651 G HA3 0.198 4.157 3.960 -0.002 0.000 0.293 651 G C -0.402 174.160 174.900 -0.564 0.000 1.298 651 G CA 0.431 45.038 45.100 -0.822 0.000 0.868 651 G HN 0.639 nan 8.290 nan 0.000 0.540 652 D N -0.361 119.928 120.400 -0.184 0.000 2.162 652 D HA 0.309 4.948 4.640 -0.002 0.000 0.203 652 D C 1.705 178.015 176.300 0.016 0.000 0.967 652 D CA 1.568 55.609 54.000 0.069 0.000 0.840 652 D CB -0.024 40.904 40.800 0.213 0.000 0.972 652 D HN 0.813 nan 8.370 nan 0.000 0.482 653 A N -0.437 122.370 122.820 -0.022 0.000 2.409 653 A HA 0.514 4.833 4.320 -0.002 0.000 0.262 653 A C 1.315 178.876 177.584 -0.039 0.000 1.113 653 A CA 0.315 52.338 52.037 -0.023 0.000 0.790 653 A CB 0.686 19.669 19.000 -0.029 0.000 1.046 653 A HN 0.253 nan 8.150 nan 0.000 0.496 654 K N 1.810 122.193 120.400 -0.029 0.000 2.217 654 K HA -0.097 4.222 4.320 -0.002 0.000 0.202 654 K C 1.856 178.432 176.600 -0.040 0.000 1.051 654 K CA 1.957 58.223 56.287 -0.034 0.000 0.952 654 K CB -1.705 30.777 32.500 -0.031 0.000 0.736 654 K HN 1.110 nan 8.250 nan 0.000 0.453 655 N N 0.654 119.327 118.700 -0.045 0.000 2.188 655 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 655 N C 1.977 177.448 175.510 -0.064 0.000 1.018 655 N CA 1.714 54.729 53.050 -0.057 0.000 0.858 655 N CB -0.362 38.083 38.487 -0.069 0.000 0.989 655 N HN 0.482 nan 8.380 nan 0.000 0.426 656 M N 0.705 120.267 119.600 -0.063 0.000 2.086 656 M HA -0.012 4.467 4.480 -0.002 0.000 0.261 656 M C 2.467 178.755 176.300 -0.021 0.000 1.067 656 M CA 2.075 57.339 55.300 -0.060 0.000 1.116 656 M CB -0.893 31.675 32.600 -0.053 0.000 1.348 656 M HN 0.485 nan 8.290 nan 0.000 0.407 657 A N 0.393 123.209 122.820 -0.007 0.000 1.883 657 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 657 A C 2.271 179.893 177.584 0.065 0.000 1.186 657 A CA 2.639 54.699 52.037 0.038 0.000 0.624 657 A CB -1.036 17.973 19.000 0.015 0.000 0.822 657 A HN 0.543 nan 8.150 nan 0.000 0.444 658 K N -0.293 120.115 120.400 0.012 0.000 2.097 658 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 658 K C 1.679 178.310 176.600 0.050 0.000 1.049 658 K CA 1.854 58.147 56.287 0.009 0.000 0.933 658 K CB -0.916 31.559 32.500 -0.041 0.000 0.717 658 K HN 0.648 nan 8.250 nan 0.000 0.442 659 D N -0.066 120.338 120.400 0.005 0.000 2.117 659 D HA -0.062 4.577 4.640 -0.002 0.000 0.198 659 D C 1.987 178.288 176.300 0.003 0.000 0.982 659 D CA 1.498 55.489 54.000 -0.015 0.000 0.828 659 D CB -0.312 40.442 40.800 -0.076 0.000 0.967 659 D HN 0.233 nan 8.370 nan 0.000 0.464 660 V N 1.229 121.154 119.914 0.018 0.000 2.295 660 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 660 V C 2.447 178.559 176.094 0.031 0.000 1.049 660 V CA 1.581 63.879 62.300 -0.003 0.000 1.024 660 V CB -0.611 31.221 31.823 0.016 0.000 0.648 660 V HN 0.369 nan 8.190 nan 0.000 0.447 661 H N 0.737 119.837 119.070 0.051 0.000 2.289 661 H HA -0.213 4.342 4.556 -0.002 0.000 0.296 661 H C 2.073 177.418 175.328 0.028 0.000 1.091 661 H CA 2.371 58.480 56.048 0.103 0.000 1.274 661 H CB -0.218 29.612 29.762 0.112 0.000 1.364 661 H HN 0.435 nan 8.280 nan 0.000 0.490 662 D N 0.525 121.027 120.400 0.170 0.000 2.144 662 D HA -0.073 4.566 4.640 -0.002 0.000 0.200 662 D C 2.308 178.591 176.300 -0.029 0.000 0.978 662 D CA 1.121 55.172 54.000 0.085 0.000 0.833 662 D CB -0.550 40.302 40.800 0.087 0.000 0.961 662 D HN 0.493 nan 8.370 nan 0.000 0.470 663 A N 0.881 123.670 122.820 -0.052 0.000 1.883 663 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 663 A C 2.373 179.876 177.584 -0.135 0.000 1.186 663 A CA 0.992 52.975 52.037 -0.091 0.000 0.624 663 A CB -0.817 18.119 19.000 -0.108 0.000 0.822 663 A HN 0.207 nan 8.150 nan 0.000 0.444 664 L N -0.630 120.484 121.223 -0.181 0.000 2.093 664 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 664 L C 2.508 179.260 176.870 -0.196 0.000 1.085 664 L CA 0.775 55.480 54.840 -0.225 0.000 0.755 664 L CB -0.491 41.389 42.059 -0.299 0.000 0.904 664 L HN 0.245 nan 8.230 nan 0.000 0.435 665 V N -0.657 119.135 119.914 -0.204 0.000 2.295 665 V HA -0.340 3.779 4.120 -0.002 0.000 0.246 665 V C 2.713 178.752 176.094 -0.093 0.000 1.049 665 V CA 1.938 64.150 62.300 -0.146 0.000 1.024 665 V CB -0.624 31.135 31.823 -0.107 0.000 0.648 665 V HN 0.430 nan 8.190 nan 0.000 0.447 666 Q N -0.908 118.844 119.800 -0.080 0.000 2.124 666 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 666 Q C 2.105 178.062 176.000 -0.072 0.000 0.977 666 Q CA 1.914 57.679 55.803 -0.062 0.000 0.850 666 Q CB -0.526 28.180 28.738 -0.053 0.000 0.901 666 Q HN 0.808 nan 8.270 nan 0.000 0.429 667 I N -0.218 120.295 120.570 -0.096 0.000 2.202 667 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 667 I C 2.194 178.258 176.117 -0.088 0.000 1.091 667 I CA 1.446 62.687 61.300 -0.099 0.000 1.368 667 I CB -0.264 37.656 38.000 -0.133 0.000 1.058 667 I HN 0.253 nan 8.210 nan 0.000 0.410 668 I N -0.187 120.326 120.570 -0.095 0.000 2.226 668 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 668 I C 2.582 178.664 176.117 -0.058 0.000 1.100 668 I CA 1.131 62.384 61.300 -0.079 0.000 1.374 668 I CB -0.343 37.607 38.000 -0.084 0.000 1.057 668 I HN 0.145 nan 8.210 nan 0.000 0.413 669 S N 0.564 116.232 115.700 -0.054 0.000 2.353 669 S HA -0.264 4.205 4.470 -0.002 0.000 0.222 669 S C 2.040 176.619 174.600 -0.036 0.000 1.035 669 S CA 1.634 59.810 58.200 -0.040 0.000 1.025 669 S CB -0.294 62.885 63.200 -0.035 0.000 0.902 669 S HN 0.392 nan 8.310 nan 0.000 0.440 670 K N 0.819 121.194 120.400 -0.041 0.000 2.025 670 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 670 K C 1.898 178.476 176.600 -0.036 0.000 1.049 670 K CA 1.160 57.425 56.287 -0.036 0.000 0.933 670 K CB -0.061 32.416 32.500 -0.039 0.000 0.714 670 K HN 0.125 nan 8.250 nan 0.000 0.438 671 E N 0.421 120.595 120.200 -0.044 0.000 2.072 671 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 671 E C 2.023 178.603 176.600 -0.034 0.000 0.985 671 E CA 1.138 57.513 56.400 -0.041 0.000 0.801 671 E CB 0.023 29.692 29.700 -0.052 0.000 0.750 671 E HN 0.183 nan 8.360 nan 0.000 0.452 672 V N -0.724 119.169 119.914 -0.035 0.000 3.174 672 V HA 0.162 4.281 4.120 -0.002 0.000 0.254 672 V C 1.233 177.313 176.094 -0.023 0.000 1.120 672 V CA 0.652 62.935 62.300 -0.028 0.000 1.114 672 V CB -0.219 31.586 31.823 -0.030 0.000 0.756 672 V HN 0.366 nan 8.190 nan 0.000 0.467 673 G N 1.789 110.574 108.800 -0.025 0.000 2.289 673 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.280 673 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.280 673 G C -0.056 174.833 174.900 -0.018 0.000 1.089 673 G CA 0.338 45.425 45.100 -0.020 0.000 0.939 673 G HN 1.020 nan 8.290 nan 0.000 0.499 674 V N -3.848 116.053 119.914 -0.021 0.000 3.177 674 V HA 0.907 5.026 4.120 -0.002 0.000 0.319 674 V C 0.479 176.563 176.094 -0.018 0.000 1.125 674 V CA -1.565 60.724 62.300 -0.018 0.000 1.029 674 V CB 1.821 33.632 31.823 -0.019 0.000 1.119 674 V HN 0.275 nan 8.190 nan 0.000 0.452 675 E N 0.471 120.663 120.200 -0.014 0.000 2.366 675 E HA 0.096 4.445 4.350 -0.002 0.000 0.266 675 E C 1.048 177.640 176.600 -0.013 0.000 1.051 675 E CA 0.089 56.482 56.400 -0.012 0.000 0.884 675 E CB 1.443 31.138 29.700 -0.009 0.000 1.006 675 E HN 0.678 nan 8.360 nan 0.000 0.417 676 K N 2.246 122.639 120.400 -0.012 0.000 2.144 676 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 676 K C 1.945 178.543 176.600 -0.003 0.000 1.047 676 K CA 1.606 57.888 56.287 -0.009 0.000 0.927 676 K CB -0.553 31.944 32.500 -0.004 0.000 0.716 676 K HN 0.501 nan 8.250 nan 0.000 0.454 677 L N 0.760 121.982 121.223 -0.001 0.000 2.072 677 L HA 0.115 4.454 4.340 -0.002 0.000 0.205 677 L C 2.513 179.384 176.870 0.001 0.000 1.079 677 L CA 2.576 57.417 54.840 0.003 0.000 0.752 677 L CB -0.745 41.315 42.059 0.001 0.000 0.906 677 L HN 0.476 nan 8.230 nan 0.000 0.436 678 E N -0.334 119.863 120.200 -0.005 0.000 2.072 678 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 678 E C 2.164 178.757 176.600 -0.011 0.000 0.985 678 E CA 1.381 57.776 56.400 -0.007 0.000 0.801 678 E CB -0.295 29.399 29.700 -0.010 0.000 0.750 678 E HN 0.563 nan 8.360 nan 0.000 0.452 679 A N 0.478 123.287 122.820 -0.018 0.000 1.892 679 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 679 A C 2.257 179.825 177.584 -0.028 0.000 1.188 679 A CA 2.193 54.211 52.037 -0.032 0.000 0.631 679 A CB -0.675 18.299 19.000 -0.043 0.000 0.822 679 A HN 0.350 nan 8.150 nan 0.000 0.447 680 M N -1.010 118.587 119.600 -0.004 0.000 2.149 680 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 680 M C 2.141 178.466 176.300 0.040 0.000 1.064 680 M CA 1.781 57.100 55.300 0.033 0.000 1.102 680 M CB -0.321 32.320 32.600 0.068 0.000 1.369 680 M HN 0.307 nan 8.290 nan 0.000 0.408 681 K N -0.568 119.844 120.400 0.020 0.000 2.217 681 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 681 K C 1.944 178.551 176.600 0.012 0.000 1.051 681 K CA 1.306 57.603 56.287 0.017 0.000 0.952 681 K CB -0.105 32.398 32.500 0.007 0.000 0.736 681 K HN 0.317 nan 8.250 nan 0.000 0.453 682 T N 2.115 116.670 114.554 0.002 0.000 2.684 682 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 682 T C 1.820 176.529 174.700 0.015 0.000 1.036 682 T CA 1.084 63.182 62.100 -0.003 0.000 1.148 682 T CB -0.163 68.693 68.868 -0.020 0.000 0.863 682 T HN 0.127 nan 8.240 nan 0.000 0.436 683 L N 0.624 121.864 121.223 0.028 0.000 2.083 683 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 683 L C 3.006 179.939 176.870 0.105 0.000 1.083 683 L CA 1.113 56.018 54.840 0.108 0.000 0.752 683 L CB -0.631 41.488 42.059 0.100 0.000 0.899 683 L HN 0.256 nan 8.230 nan 0.000 0.433 684 A N -0.464 122.392 122.820 0.060 0.000 1.930 684 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 684 A C 2.348 179.932 177.584 0.001 0.000 1.175 684 A CA 2.179 54.228 52.037 0.021 0.000 0.627 684 A CB -0.770 18.241 19.000 0.019 0.000 0.815 684 A HN 0.378 nan 8.150 nan 0.000 0.443 685 T N 0.504 115.062 114.554 0.007 0.000 2.821 685 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 685 T C 1.815 176.511 174.700 -0.005 0.000 1.046 685 T CA 1.193 63.291 62.100 -0.003 0.000 1.139 685 T CB -0.368 68.498 68.868 -0.004 0.000 0.871 685 T HN 0.346 nan 8.240 nan 0.000 0.454 686 L N 0.662 121.893 121.223 0.014 0.000 2.013 686 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 686 L C 2.708 179.585 176.870 0.011 0.000 1.073 686 L CA 1.642 56.494 54.840 0.020 0.000 0.753 686 L CB -0.502 41.600 42.059 0.073 0.000 0.890 686 L HN 0.263 nan 8.230 nan 0.000 0.432 687 K N -0.101 120.303 120.400 0.007 0.000 2.032 687 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 687 K C 1.965 178.530 176.600 -0.058 0.000 1.048 687 K CA 1.638 57.881 56.287 -0.073 0.000 0.927 687 K CB -0.188 32.206 32.500 -0.177 0.000 0.712 687 K HN 0.397 nan 8.250 nan 0.000 0.441 688 E N 0.763 120.937 120.200 -0.043 0.000 2.085 688 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 688 E C 1.511 178.092 176.600 -0.032 0.000 0.994 688 E CA 0.886 57.266 56.400 -0.033 0.000 0.801 688 E CB 0.053 29.738 29.700 -0.024 0.000 0.743 688 E HN 0.243 nan 8.360 nan 0.000 0.453 689 E N 0.538 120.713 120.200 -0.041 0.000 2.512 689 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 689 E C 0.013 176.562 176.600 -0.085 0.000 1.083 689 E CA 0.240 56.609 56.400 -0.052 0.000 0.873 689 E CB 0.198 29.866 29.700 -0.055 0.000 0.897 689 E HN 0.086 nan 8.360 nan 0.000 0.514 690 K N -0.086 120.263 120.400 -0.085 0.000 3.129 690 K HA -0.225 4.094 4.320 -0.002 0.000 0.273 690 K C 0.568 177.001 176.600 -0.279 0.000 1.123 690 K CA 0.514 56.738 56.287 -0.106 0.000 0.800 690 K CB -1.925 30.553 32.500 -0.037 0.000 1.238 690 K HN 0.300 nan 8.250 nan 0.000 0.492 691 R N -0.463 119.838 120.500 -0.333 0.000 2.397 691 R HA 0.150 4.489 4.340 -0.002 0.000 0.241 691 R C 0.353 176.493 176.300 -0.266 0.000 0.914 691 R CA -0.016 55.730 56.100 -0.591 0.000 1.071 691 R CB 0.718 30.730 30.300 -0.481 0.000 1.116 691 R HN 0.350 nan 8.270 nan 0.000 0.524 692 Y N 1.312 121.451 120.300 -0.268 0.000 2.426 692 Y HA 0.417 4.966 4.550 -0.002 0.000 0.325 692 Y C -1.359 174.470 175.900 -0.118 0.000 0.989 692 Y CA -0.935 57.056 58.100 -0.180 0.000 1.284 692 Y CB 0.726 39.124 38.460 -0.103 0.000 1.104 692 Y HN -0.170 nan 8.280 nan 0.000 0.481 693 L N 5.861 127.198 121.223 0.189 0.000 2.342 693 L HA 0.534 4.873 4.340 -0.002 0.000 0.271 693 L C -0.859 176.308 176.870 0.494 0.000 1.008 693 L CA -0.857 54.106 54.840 0.206 0.000 0.818 693 L CB 2.331 44.426 42.059 0.060 0.000 1.296 693 L HN 0.615 nan 8.230 nan 0.000 0.427 694 Q N 1.458 121.522 119.800 0.441 0.000 2.356 694 Q HA 0.340 4.679 4.340 -0.002 0.000 0.270 694 Q C -1.555 174.518 176.000 0.122 0.000 1.058 694 Q CA -0.745 55.265 55.803 0.346 0.000 0.802 694 Q CB 3.124 31.938 28.738 0.127 0.000 1.303 694 Q HN 0.383 nan 8.270 nan 0.000 0.444 695 D N 2.788 123.046 120.400 -0.237 0.000 2.378 695 D HA 0.277 4.916 4.640 -0.002 0.000 0.265 695 D C -1.116 174.967 176.300 -0.362 0.000 1.229 695 D CA -0.311 53.408 54.000 -0.467 0.000 0.914 695 D CB 0.491 40.592 40.800 -1.165 0.000 1.140 695 D HN 0.290 nan 8.370 nan 0.000 0.516 696 I N 2.390 122.868 120.570 -0.153 0.000 2.392 696 I HA 0.255 4.424 4.170 -0.002 0.000 0.295 696 I C 0.482 176.653 176.117 0.091 0.000 0.985 696 I CA -0.708 60.507 61.300 -0.143 0.000 1.221 696 I CB 1.192 39.153 38.000 -0.065 0.000 1.366 696 I HN 0.467 nan 8.210 nan 0.000 0.467 697 W N 3.387 124.638 121.300 -0.082 0.000 3.058 697 W HA 0.331 4.990 4.660 -0.002 0.000 0.306 697 W C 1.121 177.590 176.519 -0.082 0.000 1.188 697 W CA -0.184 57.102 57.345 -0.098 0.000 1.651 697 W CB -0.594 28.817 29.460 -0.082 0.000 1.051 697 W HN 0.598 nan 8.180 nan 0.000 0.592 698 S N 0.000 115.784 115.700 0.140 0.000 2.498 698 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 698 S CA 0.000 58.236 58.200 0.061 0.000 1.107 698 S CB 0.000 63.232 63.200 0.053 0.000 0.593 698 S HN 0.000 nan 8.310 nan 0.000 0.517