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 2qtz_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 PQHIPAGCSL DATA SEQUENCE QFIFTWCLEI RAIPKKAFLR ALVDYTSDSA EKRRLQELCS KQGAADYSRF DATA SEQUENCE VRDAXACLLD LLLAFPSCQP PLSLLLEHLP KLQPRPYSCA SSSLFHPGKL DATA SEQUENCE HFVFNIVEFL STATTEVLRK GVCTGWLALL VASVLXXXXX XXXXXXXXXX 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 0.000 174.591 174.600 -0.016 0.000 1.055 217 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 217 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 218 N N 1.656 120.345 118.700 -0.017 0.000 2.489 218 N HA 0.472 5.211 4.740 -0.001 0.000 0.284 218 N C -0.472 175.023 175.510 -0.025 0.000 1.158 218 N CA -0.511 52.526 53.050 -0.021 0.000 0.965 218 N CB 1.807 40.281 38.487 -0.022 0.000 1.195 218 N HN 0.573 nan 8.380 nan 0.000 0.506 219 V N 1.850 121.746 119.914 -0.030 0.000 2.427 219 V HA 0.160 4.279 4.120 -0.001 0.000 0.268 219 V C 0.119 176.187 176.094 -0.042 0.000 1.046 219 V CA -0.271 62.008 62.300 -0.036 0.000 0.970 219 V CB 0.769 32.568 31.823 -0.041 0.000 1.001 219 V HN 0.266 nan 8.190 nan 0.000 0.476 220 V N 7.198 127.086 119.914 -0.044 0.000 2.487 220 V HA 0.536 4.656 4.120 -0.001 0.000 0.298 220 V C -0.202 175.848 176.094 -0.072 0.000 1.028 220 V CA -0.447 61.821 62.300 -0.053 0.000 0.860 220 V CB 1.825 33.623 31.823 -0.043 0.000 0.991 220 V HN 0.659 nan 8.190 nan 0.000 0.427 221 I N 3.483 123.994 120.570 -0.097 0.000 2.433 221 I HA 0.472 4.641 4.170 -0.001 0.000 0.292 221 I C 0.268 176.258 176.117 -0.211 0.000 1.001 221 I CA -0.594 60.621 61.300 -0.141 0.000 1.119 221 I CB 2.018 39.941 38.000 -0.128 0.000 1.289 221 I HN 0.589 nan 8.210 nan 0.000 0.438 222 E N 2.987 122.975 120.200 -0.354 0.000 2.349 222 E HA 0.003 4.352 4.350 -0.001 0.000 0.262 222 E C 0.147 176.390 176.600 -0.595 0.000 1.088 222 E CA -0.215 55.858 56.400 -0.545 0.000 0.899 222 E CB 1.174 30.341 29.700 -0.889 0.000 1.044 222 E HN 0.600 nan 8.360 nan 0.000 0.420 223 D N 0.758 120.904 120.400 -0.424 0.000 2.149 223 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 223 D C 1.398 177.599 176.300 -0.165 0.000 0.990 223 D CA 1.323 55.201 54.000 -0.205 0.000 0.839 223 D CB -0.026 40.740 40.800 -0.058 0.000 0.948 223 D HN 0.493 nan 8.370 nan 0.000 0.460 224 F N 0.025 119.982 119.950 0.011 0.000 2.748 224 F HA 0.298 4.824 4.527 -0.001 0.000 0.299 224 F C 0.277 176.093 175.800 0.026 0.000 1.154 224 F CA -0.162 57.850 58.000 0.020 0.000 1.446 224 F CB -0.933 38.079 39.000 0.021 0.000 1.112 224 F HN -0.198 nan 8.300 nan 0.000 0.584 225 E N 2.485 122.601 120.200 -0.140 0.000 2.070 225 E HA 0.208 4.557 4.350 -0.001 0.000 0.282 225 E C 0.070 176.673 176.600 0.006 0.000 1.104 225 E CA -0.308 56.090 56.400 -0.003 0.000 0.876 225 E CB 0.616 30.236 29.700 -0.134 0.000 1.055 225 E HN 0.373 nan 8.360 nan 0.000 0.401 226 S N 2.267 118.021 115.700 0.089 0.000 2.646 226 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 226 S C 0.136 174.677 174.600 -0.098 0.000 1.222 226 S CA -0.659 57.559 58.200 0.030 0.000 1.014 226 S CB 1.579 64.883 63.200 0.173 0.000 0.991 226 S HN 0.483 nan 8.310 nan 0.000 0.533 227 S N 0.896 116.270 115.700 -0.542 0.000 2.703 227 S HA 0.405 4.874 4.470 -0.001 0.000 0.273 227 S C 0.372 174.130 174.600 -1.404 0.000 1.178 227 S CA -0.465 57.173 58.200 -0.937 0.000 0.838 227 S CB 0.298 63.278 63.200 -0.368 0.000 1.178 227 S HN 0.913 nan 8.310 nan 0.000 0.494 228 L N 1.727 122.348 121.223 -1.002 0.000 2.034 228 L HA -0.097 4.242 4.340 -0.001 0.000 0.217 228 L C 2.445 179.162 176.870 -0.255 0.000 1.077 228 L CA 3.241 57.798 54.840 -0.472 0.000 0.769 228 L CB -1.338 40.610 42.059 -0.185 0.000 0.890 228 L HN 1.101 nan 8.230 nan 0.000 0.435 229 T N -3.616 110.749 114.554 -0.315 0.000 3.100 229 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 229 T C 0.943 175.599 174.700 -0.075 0.000 1.118 229 T CA -0.024 61.948 62.100 -0.212 0.000 1.058 229 T CB -0.185 68.462 68.868 -0.369 0.000 0.953 229 T HN 0.382 nan 8.240 nan 0.000 0.515 230 R N 1.370 121.779 120.500 -0.151 0.000 2.533 230 R HA 0.487 4.826 4.340 -0.001 0.000 0.288 230 R C -0.998 175.255 176.300 -0.078 0.000 1.039 230 R CA -0.356 55.690 56.100 -0.090 0.000 0.909 230 R CB 1.706 31.944 30.300 -0.103 0.000 1.195 230 R HN 0.300 nan 8.270 nan 0.000 0.438 231 S N 2.214 117.913 115.700 -0.002 0.000 2.722 231 S HA 0.729 5.198 4.470 -0.001 0.000 0.292 231 S C 0.153 174.781 174.600 0.048 0.000 1.135 231 S CA -0.545 57.682 58.200 0.045 0.000 1.003 231 S CB 1.798 65.041 63.200 0.072 0.000 1.067 231 S HN 0.504 nan 8.310 nan 0.000 0.546 232 V N -3.414 116.546 119.914 0.076 0.000 3.113 232 V HA 0.756 4.876 4.120 -0.001 0.000 0.316 232 V C -3.150 172.985 176.094 0.068 0.000 1.125 232 V CA -3.110 59.233 62.300 0.071 0.000 1.026 232 V CB 0.508 32.388 31.823 0.094 0.000 1.080 232 V HN 0.715 nan 8.190 nan 0.000 0.444 233 P HA 0.247 nan 4.420 nan 0.000 0.267 233 P C -1.934 175.398 177.300 0.054 0.000 1.200 233 P CA -0.724 62.407 63.100 0.050 0.000 0.772 233 P CB -0.045 31.681 31.700 0.043 0.000 0.855 234 P HA -0.026 nan 4.420 nan 0.000 0.231 234 P C 1.289 178.614 177.300 0.042 0.000 1.168 234 P CA 0.429 63.553 63.100 0.039 0.000 0.779 234 P CB 0.070 31.790 31.700 0.034 0.000 0.844 235 L N 1.885 123.140 121.223 0.053 0.000 2.012 235 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 235 L C 2.465 179.363 176.870 0.047 0.000 1.073 235 L CA 2.540 57.413 54.840 0.055 0.000 0.748 235 L CB -1.483 40.622 42.059 0.076 0.000 0.891 235 L HN 0.044 nan 8.230 nan 0.000 0.431 236 S N -1.848 113.881 115.700 0.048 0.000 2.440 236 S HA -0.204 4.265 4.470 -0.001 0.000 0.238 236 S C 1.744 176.361 174.600 0.028 0.000 1.010 236 S CA 1.169 59.392 58.200 0.037 0.000 0.972 236 S CB -0.427 62.795 63.200 0.036 0.000 0.774 236 S HN 0.634 nan 8.310 nan 0.000 0.501 237 Q N 0.377 120.193 119.800 0.028 0.000 2.281 237 Q HA 0.479 4.818 4.340 -0.001 0.000 0.215 237 Q C 0.612 176.624 176.000 0.019 0.000 0.867 237 Q CA 0.380 56.196 55.803 0.022 0.000 0.940 237 Q CB 0.742 29.493 28.738 0.021 0.000 1.111 237 Q HN 0.691 nan 8.270 nan 0.000 0.513 238 A N 1.029 123.863 122.820 0.022 0.000 2.407 238 A HA 0.339 4.658 4.320 -0.001 0.000 0.248 238 A C 0.178 177.771 177.584 0.014 0.000 1.082 238 A CA -0.100 51.949 52.037 0.019 0.000 0.785 238 A CB 0.482 19.496 19.000 0.023 0.000 1.020 238 A HN 0.084 nan 8.150 nan 0.000 0.489 239 S N 0.843 116.550 115.700 0.011 0.000 2.528 239 S HA 0.407 4.876 4.470 -0.001 0.000 0.277 239 S C -0.181 174.423 174.600 0.007 0.000 1.297 239 S CA -0.145 58.059 58.200 0.007 0.000 1.052 239 S CB 0.010 63.213 63.200 0.005 0.000 0.917 239 S HN 0.470 nan 8.310 nan 0.000 0.492 240 L N 3.718 124.943 121.223 0.004 0.000 2.307 240 L HA 0.437 4.776 4.340 -0.001 0.000 0.284 240 L C -0.224 176.645 176.870 -0.001 0.000 1.023 240 L CA -0.721 54.120 54.840 0.003 0.000 0.810 240 L CB 0.974 43.034 42.059 0.001 0.000 1.231 240 L HN 0.555 nan 8.230 nan 0.000 0.423 241 N N 3.840 122.539 118.700 -0.002 0.000 2.439 241 N HA 0.523 5.263 4.740 -0.001 0.000 0.249 241 N C -0.986 174.519 175.510 -0.009 0.000 1.003 241 N CA -0.210 52.837 53.050 -0.005 0.000 0.942 241 N CB 1.312 39.796 38.487 -0.004 0.000 1.115 241 N HN 0.423 nan 8.380 nan 0.000 0.505 242 I N 3.063 123.627 120.570 -0.010 0.000 2.404 242 I HA 0.377 4.546 4.170 -0.001 0.000 0.293 242 I C -1.763 174.347 176.117 -0.011 0.000 0.992 242 I CA -2.154 59.138 61.300 -0.014 0.000 1.149 242 I CB 1.454 39.445 38.000 -0.015 0.000 1.315 242 I HN 0.339 nan 8.210 nan 0.000 0.446 243 P HA 0.076 nan 4.420 nan 0.000 0.270 243 P C 0.067 177.369 177.300 0.004 0.000 1.221 243 P CA -0.282 62.815 63.100 -0.006 0.000 0.788 243 P CB 0.250 31.945 31.700 -0.008 0.000 0.904 244 G N 0.683 109.489 108.800 0.011 0.000 2.544 244 G HA2 0.274 4.233 3.960 -0.001 0.000 0.242 244 G HA3 0.274 4.233 3.960 -0.001 0.000 0.242 244 G C -0.533 174.386 174.900 0.033 0.000 1.247 244 G CA -0.490 44.621 45.100 0.018 0.000 0.840 244 G HN 0.531 nan 8.290 nan 0.000 0.578 245 L N 2.925 124.170 121.223 0.037 0.000 2.410 245 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 245 L C -1.696 175.225 176.870 0.085 0.000 1.144 245 L CA -1.314 53.562 54.840 0.060 0.000 0.863 245 L CB 0.390 42.478 42.059 0.049 0.000 1.140 245 L HN 0.263 nan 8.230 nan 0.000 0.463 246 P HA 0.190 nan 4.420 nan 0.000 0.268 246 P C -2.590 174.801 177.300 0.151 0.000 1.204 246 P CA -0.902 62.287 63.100 0.149 0.000 0.768 246 P CB -0.262 31.581 31.700 0.239 0.000 0.842 247 P HA 0.129 nan 4.420 nan 0.000 0.276 247 P C -0.235 177.189 177.300 0.207 0.000 1.253 247 P CA 0.072 63.250 63.100 0.130 0.000 0.766 247 P CB 0.767 32.517 31.700 0.083 0.000 0.845 248 E N 2.129 122.441 120.200 0.186 0.000 2.404 248 E HA 0.041 4.390 4.350 -0.001 0.000 0.261 248 E C 0.042 176.769 176.600 0.212 0.000 1.074 248 E CA 0.235 56.736 56.400 0.168 0.000 0.917 248 E CB 0.284 30.056 29.700 0.119 0.000 0.965 248 E HN 0.614 nan 8.360 nan 0.000 0.433 249 Y N -0.562 119.742 120.300 0.007 0.000 2.580 249 Y HA 0.318 4.867 4.550 -0.001 0.000 0.290 249 Y C -0.227 175.660 175.900 -0.021 0.000 0.981 249 Y CA -0.462 57.632 58.100 -0.010 0.000 1.120 249 Y CB 0.397 38.842 38.460 -0.026 0.000 1.415 249 Y HN 0.206 nan 8.280 nan 0.000 0.588 250 L N 3.656 124.593 121.223 -0.477 0.000 2.312 250 L HA 0.378 4.717 4.340 -0.001 0.000 0.281 250 L C -0.282 176.489 176.870 -0.165 0.000 1.070 250 L CA -0.404 54.233 54.840 -0.339 0.000 0.805 250 L CB 1.715 43.488 42.059 -0.476 0.000 1.174 250 L HN 0.317 nan 8.230 nan 0.000 0.434 251 Q N 3.228 122.957 119.800 -0.119 0.000 2.333 251 Q HA 0.469 4.809 4.340 -0.001 0.000 0.265 251 Q C -1.741 174.178 176.000 -0.135 0.000 0.989 251 Q CA -0.568 55.172 55.803 -0.104 0.000 0.842 251 Q CB 2.082 30.747 28.738 -0.121 0.000 1.262 251 Q HN 0.432 nan 8.270 nan 0.000 0.451 252 V N 4.667 124.551 119.914 -0.050 0.000 2.495 252 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 252 V C -0.806 175.390 176.094 0.169 0.000 1.031 252 V CA -0.606 61.694 62.300 -0.001 0.000 0.871 252 V CB 1.646 33.483 31.823 0.023 0.000 0.988 252 V HN 0.814 nan 8.190 nan 0.000 0.432 253 H N 4.552 123.633 119.070 0.018 0.000 2.489 253 H HA 0.540 5.095 4.556 -0.001 0.000 0.343 253 H C -0.872 174.487 175.328 0.051 0.000 1.086 253 H CA -0.937 55.129 56.048 0.030 0.000 1.198 253 H CB 2.042 31.820 29.762 0.027 0.000 1.490 253 H HN 0.439 nan 8.280 nan 0.000 0.504 254 L N 3.446 124.775 121.223 0.177 0.000 2.261 254 L HA 0.158 4.497 4.340 -0.001 0.000 0.289 254 L C -0.120 176.893 176.870 0.239 0.000 1.059 254 L CA -0.417 54.533 54.840 0.182 0.000 0.816 254 L CB 0.899 43.025 42.059 0.113 0.000 1.191 254 L HN 0.461 nan 8.230 nan 0.000 0.431 255 Q N 3.560 123.469 119.800 0.183 0.000 2.347 255 Q HA 0.171 4.510 4.340 -0.001 0.000 0.262 255 Q C -0.398 175.538 176.000 -0.106 0.000 0.980 255 Q CA -0.317 55.529 55.803 0.073 0.000 0.867 255 Q CB 1.213 29.980 28.738 0.048 0.000 1.242 255 Q HN 0.468 nan 8.270 nan 0.000 0.453 256 E N 2.419 122.435 120.200 -0.307 0.000 2.415 256 E HA 0.247 4.596 4.350 -0.001 0.000 0.263 256 E C -0.857 175.577 176.600 -0.275 0.000 0.995 256 E CA 0.158 56.170 56.400 -0.646 0.000 0.915 256 E CB 0.452 29.878 29.700 -0.456 0.000 0.951 256 E HN 0.773 nan 8.360 nan 0.000 0.449 273 V N 0.847 120.549 119.914 -0.353 0.000 2.667 273 V HA 0.645 4.764 4.120 -0.001 0.000 0.308 273 V C -0.417 175.451 176.094 -0.376 0.000 1.048 273 V CA -0.360 61.832 62.300 -0.181 0.000 0.928 273 V CB 1.941 33.745 31.823 -0.032 0.000 1.004 273 V HN 0.143 nan 8.190 nan 0.000 0.444 274 F N 1.817 121.857 119.950 0.151 0.000 2.477 274 F HA 0.470 4.996 4.527 -0.001 0.000 0.335 274 F C 0.311 176.143 175.800 0.053 0.000 1.130 274 F CA -0.474 57.580 58.000 0.090 0.000 0.948 274 F CB 1.564 40.609 39.000 0.076 0.000 1.154 274 F HN 0.343 nan 8.300 nan 0.000 0.439 275 Q N 3.578 123.488 119.800 0.183 0.000 2.322 275 Q HA 0.537 4.877 4.340 -0.001 0.000 0.256 275 Q C -0.924 175.143 176.000 0.113 0.000 0.960 275 Q CA -0.598 55.283 55.803 0.131 0.000 0.934 275 Q CB 1.750 30.543 28.738 0.091 0.000 1.200 275 Q HN 0.646 nan 8.270 nan 0.000 0.435 276 V N 1.608 121.570 119.914 0.080 0.000 2.656 276 V HA 0.703 4.823 4.120 -0.001 0.000 0.307 276 V C -2.709 173.406 176.094 0.034 0.000 1.051 276 V CA -2.653 59.667 62.300 0.033 0.000 0.893 276 V CB 1.703 33.495 31.823 -0.051 0.000 0.999 276 V HN 0.601 nan 8.190 nan 0.000 0.426 277 P HA 0.451 nan 4.420 nan 0.000 0.278 277 P C -0.376 176.932 177.300 0.012 0.000 1.238 277 P CA -0.282 62.832 63.100 0.024 0.000 0.794 277 P CB 1.070 32.784 31.700 0.023 0.000 0.955 278 I N 2.064 122.636 120.570 0.003 0.000 2.379 278 I HA -0.006 4.163 4.170 -0.001 0.000 0.290 278 I C 1.564 177.670 176.117 -0.018 0.000 1.063 278 I CA 0.286 61.580 61.300 -0.010 0.000 1.351 278 I CB 0.431 38.408 38.000 -0.038 0.000 1.410 278 I HN 0.379 nan 8.210 nan 0.000 0.505 279 S N 4.772 120.462 115.700 -0.016 0.000 2.503 279 S HA 0.174 4.643 4.470 -0.001 0.000 0.215 279 S C 0.469 175.045 174.600 -0.040 0.000 1.003 279 S CA -0.102 58.088 58.200 -0.017 0.000 0.910 279 S CB 0.342 63.545 63.200 0.004 0.000 0.790 279 S HN 0.678 nan 8.310 nan 0.000 0.514 280 K N -0.057 120.301 120.400 -0.070 0.000 2.568 280 K HA 0.656 4.975 4.320 -0.001 0.000 0.273 280 K C -2.251 174.259 176.600 -0.150 0.000 0.951 280 K CA -0.479 55.745 56.287 -0.105 0.000 0.854 280 K CB 1.992 34.421 32.500 -0.119 0.000 1.424 280 K HN 0.197 nan 8.250 nan 0.000 0.427 281 A N 1.980 124.706 122.820 -0.156 0.000 2.520 281 A HA 0.693 5.012 4.320 -0.001 0.000 0.298 281 A C -1.677 175.793 177.584 -0.190 0.000 1.051 281 A CA -0.625 51.293 52.037 -0.197 0.000 0.690 281 A CB 1.799 20.695 19.000 -0.174 0.000 1.281 281 A HN 0.277 nan 8.150 nan 0.000 0.402 282 V N 1.589 121.364 119.914 -0.231 0.000 2.709 282 V HA 0.454 4.574 4.120 -0.001 0.000 0.308 282 V C -0.084 175.869 176.094 -0.235 0.000 1.062 282 V CA -0.594 61.581 62.300 -0.207 0.000 0.901 282 V CB 1.761 33.461 31.823 -0.204 0.000 1.003 282 V HN 0.982 nan 8.190 nan 0.000 0.425 283 Q N 2.875 122.560 119.800 -0.191 0.000 2.307 283 Q HA 0.393 4.732 4.340 -0.001 0.000 0.259 283 Q C 0.085 175.972 176.000 -0.188 0.000 0.998 283 Q CA -0.220 55.471 55.803 -0.186 0.000 0.923 283 Q CB 0.982 29.640 28.738 -0.133 0.000 1.196 283 Q HN 0.803 nan 8.270 nan 0.000 0.416 284 L N 2.751 123.842 121.223 -0.220 0.000 2.477 284 L HA 0.103 4.442 4.340 -0.001 0.000 0.220 284 L C 0.841 177.628 176.870 -0.139 0.000 1.106 284 L CA 0.301 54.996 54.840 -0.242 0.000 0.851 284 L CB 0.109 41.956 42.059 -0.354 0.000 0.994 284 L HN 0.649 nan 8.230 nan 0.000 0.462 285 T N -2.588 111.912 114.554 -0.089 0.000 2.943 285 T HA 0.387 4.736 4.350 -0.001 0.000 0.284 285 T C 0.355 175.040 174.700 -0.025 0.000 1.015 285 T CA -0.633 61.453 62.100 -0.023 0.000 1.042 285 T CB 1.541 70.412 68.868 0.004 0.000 1.055 285 T HN 0.108 nan 8.240 nan 0.000 0.500 286 T N 0.517 115.072 114.554 0.001 0.000 2.802 286 T HA 0.130 4.480 4.350 -0.001 0.000 0.305 286 T C 1.198 175.892 174.700 -0.011 0.000 1.053 286 T CA -0.696 61.399 62.100 -0.009 0.000 1.058 286 T CB 0.120 68.987 68.868 -0.002 0.000 0.988 286 T HN 0.542 nan 8.240 nan 0.000 0.539 287 N N 1.458 120.147 118.700 -0.018 0.000 2.364 287 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 287 N C 1.082 176.587 175.510 -0.008 0.000 1.022 287 N CA 1.260 54.300 53.050 -0.016 0.000 0.883 287 N CB -0.331 38.144 38.487 -0.020 0.000 0.965 287 N HN 0.861 nan 8.380 nan 0.000 0.438 288 D N -0.428 119.967 120.400 -0.007 0.000 2.340 288 D HA 0.143 4.782 4.640 -0.001 0.000 0.217 288 D C 0.244 176.551 176.300 0.012 0.000 1.081 288 D CA -0.320 53.677 54.000 -0.005 0.000 0.842 288 D CB -0.329 40.457 40.800 -0.023 0.000 0.934 288 D HN 0.033 nan 8.370 nan 0.000 0.511 289 A N 0.585 123.423 122.820 0.029 0.000 2.462 289 A HA 0.261 4.580 4.320 -0.001 0.000 0.243 289 A C 1.407 179.031 177.584 0.068 0.000 1.076 289 A CA -0.434 51.642 52.037 0.065 0.000 0.773 289 A CB 0.068 19.111 19.000 0.072 0.000 1.010 289 A HN 0.202 nan 8.150 nan 0.000 0.493 290 I N 0.249 120.876 120.570 0.095 0.000 2.361 290 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 290 I C 0.813 176.979 176.117 0.082 0.000 1.133 290 I CA 1.399 62.751 61.300 0.087 0.000 1.413 290 I CB -0.110 37.952 38.000 0.103 0.000 1.073 290 I HN 0.520 nan 8.210 nan 0.000 0.424 291 K N 0.315 120.769 120.400 0.089 0.000 2.378 291 K HA 0.398 4.717 4.320 -0.001 0.000 0.252 291 K C -0.743 175.898 176.600 0.067 0.000 0.931 291 K CA -0.518 55.822 56.287 0.088 0.000 0.794 291 K CB 2.096 34.661 32.500 0.108 0.000 1.181 291 K HN -0.200 nan 8.250 nan 0.000 0.425 292 T N 2.071 116.655 114.554 0.049 0.000 2.771 292 T HA 0.201 4.550 4.350 -0.001 0.000 0.291 292 T C -0.239 174.443 174.700 -0.031 0.000 0.954 292 T CA -0.100 62.002 62.100 0.004 0.000 1.045 292 T CB 0.743 69.608 68.868 -0.006 0.000 0.917 292 T HN 0.374 nan 8.240 nan 0.000 0.484 293 T N 5.016 119.523 114.554 -0.079 0.000 2.771 293 T HA 0.565 4.914 4.350 -0.001 0.000 0.281 293 T C -0.172 174.337 174.700 -0.318 0.000 0.982 293 T CA -0.629 61.374 62.100 -0.160 0.000 0.978 293 T CB 0.503 69.334 68.868 -0.063 0.000 0.930 293 T HN 0.328 nan 8.240 nan 0.000 0.447 294 L N 3.239 124.095 121.223 -0.612 0.000 2.334 294 L HA 0.651 4.991 4.340 -0.001 0.000 0.273 294 L C -0.515 175.932 176.870 -0.706 0.000 1.013 294 L CA -1.179 53.249 54.840 -0.687 0.000 0.816 294 L CB 1.875 43.417 42.059 -0.862 0.000 1.278 294 L HN 0.443 nan 8.230 nan 0.000 0.431 295 L N 2.892 123.825 121.223 -0.484 0.000 2.282 295 L HA 0.630 4.969 4.340 -0.001 0.000 0.288 295 L C -0.970 175.628 176.870 -0.452 0.000 1.033 295 L CA -0.400 54.202 54.840 -0.397 0.000 0.807 295 L CB 1.597 43.505 42.059 -0.252 0.000 1.209 295 L HN 0.317 nan 8.230 nan 0.000 0.423 296 V N 4.764 124.352 119.914 -0.542 0.000 2.495 296 V HA 0.396 4.515 4.120 -0.001 0.000 0.298 296 V C -0.366 175.551 176.094 -0.294 0.000 1.031 296 V CA -0.631 61.393 62.300 -0.461 0.000 0.871 296 V CB 1.750 33.211 31.823 -0.603 0.000 0.988 296 V HN 0.795 nan 8.190 nan 0.000 0.432 297 E N 4.736 124.814 120.200 -0.202 0.000 2.151 297 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 297 E C -1.467 175.161 176.600 0.047 0.000 0.936 297 E CA -0.585 55.789 56.400 -0.042 0.000 0.777 297 E CB 1.275 30.899 29.700 -0.126 0.000 1.108 297 E HN 0.603 nan 8.360 nan 0.000 0.401 298 L N 3.302 124.586 121.223 0.102 0.000 2.325 298 L HA 0.347 4.686 4.340 -0.001 0.000 0.278 298 L C -0.101 176.776 176.870 0.012 0.000 1.023 298 L CA -1.049 53.808 54.840 0.029 0.000 0.811 298 L CB 1.370 43.397 42.059 -0.053 0.000 1.249 298 L HN 0.553 nan 8.230 nan 0.000 0.431 299 D N 3.378 123.780 120.400 0.003 0.000 2.380 299 D HA 0.201 4.840 4.640 -0.001 0.000 0.230 299 D C 0.586 176.877 176.300 -0.014 0.000 1.154 299 D CA -0.331 53.677 54.000 0.014 0.000 0.859 299 D CB 0.929 41.743 40.800 0.024 0.000 1.045 299 D HN 0.508 nan 8.370 nan 0.000 0.495 300 I N 1.046 121.607 120.570 -0.016 0.000 3.861 300 I HA 0.101 4.270 4.170 -0.001 0.000 0.329 300 I C 1.356 177.487 176.117 0.023 0.000 1.321 300 I CA -0.294 60.979 61.300 -0.044 0.000 1.126 300 I CB -0.014 37.933 38.000 -0.088 0.000 1.018 300 I HN 0.160 nan 8.210 nan 0.000 0.407 301 S N 1.229 116.953 115.700 0.039 0.000 2.399 301 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 301 S C 1.493 176.125 174.600 0.054 0.000 1.022 301 S CA 1.351 59.581 58.200 0.050 0.000 0.983 301 S CB -0.677 62.551 63.200 0.047 0.000 0.803 301 S HN 0.608 nan 8.310 nan 0.000 0.480 302 N N 2.319 121.053 118.700 0.057 0.000 2.466 302 N HA 0.185 4.924 4.740 -0.001 0.000 0.251 302 N C -0.266 175.308 175.510 0.107 0.000 1.164 302 N CA 0.270 53.363 53.050 0.072 0.000 0.888 302 N CB 0.103 38.629 38.487 0.065 0.000 1.177 302 N HN 0.714 nan 8.380 nan 0.000 0.498 303 T N -3.595 111.023 114.554 0.108 0.000 2.865 303 T HA 0.328 4.677 4.350 -0.001 0.000 0.294 303 T C -0.187 174.593 174.700 0.134 0.000 1.119 303 T CA -0.783 61.419 62.100 0.170 0.000 1.007 303 T CB 1.226 70.147 68.868 0.087 0.000 1.225 303 T HN 0.071 nan 8.240 nan 0.000 0.515 304 D N -0.154 120.367 120.400 0.202 0.000 2.427 304 D HA 0.186 4.825 4.640 -0.001 0.000 0.224 304 D C -0.126 176.188 176.300 0.024 0.000 1.157 304 D CA -0.675 53.406 54.000 0.136 0.000 0.828 304 D CB -0.630 40.280 40.800 0.183 0.000 0.974 304 D HN 0.434 nan 8.370 nan 0.000 0.498 305 F N 2.400 122.121 119.950 -0.382 0.000 2.495 305 F HA 0.337 4.863 4.527 -0.001 0.000 0.365 305 F C 0.343 176.037 175.800 -0.176 0.000 1.090 305 F CA -0.238 57.438 58.000 -0.540 0.000 1.235 305 F CB 0.731 39.197 39.000 -0.891 0.000 1.119 305 F HN 0.034 nan 8.300 nan 0.000 0.562 306 S N 5.879 121.286 115.700 -0.488 0.000 2.599 306 S HA 0.788 5.257 4.470 -0.001 0.000 0.287 306 S C -1.320 173.074 174.600 -0.343 0.000 1.105 306 S CA -0.601 57.444 58.200 -0.259 0.000 0.899 306 S CB 2.093 65.195 63.200 -0.163 0.000 1.100 306 S HN 0.874 nan 8.310 nan 0.000 0.482 307 Y N -1.122 119.079 120.300 -0.164 0.000 2.609 307 Y HA 0.724 5.273 4.550 -0.001 0.000 0.336 307 Y C -1.323 174.579 175.900 0.003 0.000 1.129 307 Y CA -1.141 56.922 58.100 -0.061 0.000 1.040 307 Y CB 0.850 39.383 38.460 0.121 0.000 1.310 307 Y HN 0.720 nan 8.280 nan 0.000 0.460 308 Q N 2.337 122.209 119.800 0.119 0.000 2.301 308 Q HA 0.518 4.857 4.340 -0.001 0.000 0.267 308 Q C -2.832 173.333 176.000 0.275 0.000 1.035 308 Q CA -2.473 53.320 55.803 -0.017 0.000 0.856 308 Q CB 2.194 30.788 28.738 -0.241 0.000 1.337 308 Q HN 0.414 nan 8.270 nan 0.000 0.450 309 P HA -0.061 nan 4.420 nan 0.000 0.264 309 P C 0.505 178.149 177.300 0.573 0.000 1.183 309 P CA 1.246 64.574 63.100 0.380 0.000 0.763 309 P CB 0.397 32.270 31.700 0.287 0.000 0.807 310 G N 1.905 111.041 108.800 0.560 0.000 2.234 310 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.235 310 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.235 310 G C 0.106 175.285 174.900 0.465 0.000 0.997 310 G CA -0.244 45.225 45.100 0.614 0.000 0.623 310 G HN 0.497 nan 8.290 nan 0.000 0.514 311 D N 1.329 122.009 120.400 0.467 0.000 2.419 311 D HA 0.552 5.191 4.640 -0.001 0.000 0.236 311 D C 0.757 177.221 176.300 0.273 0.000 1.165 311 D CA 1.163 55.388 54.000 0.375 0.000 0.882 311 D CB 1.081 42.133 40.800 0.420 0.000 1.201 311 D HN 0.850 nan 8.370 nan 0.000 0.443 312 A N 1.088 124.017 122.820 0.181 0.000 2.337 312 A HA 0.733 5.052 4.320 -0.001 0.000 0.331 312 A C -0.840 176.831 177.584 0.146 0.000 1.137 312 A CA -0.729 51.340 52.037 0.055 0.000 0.807 312 A CB 0.661 19.601 19.000 -0.100 0.000 1.250 312 A HN 0.479 nan 8.150 nan 0.000 0.468 313 F N -0.680 119.233 119.950 -0.061 0.000 2.603 313 F HA 0.812 5.339 4.527 -0.001 0.000 0.317 313 F C -0.168 175.472 175.800 -0.266 0.000 1.066 313 F CA -0.869 57.079 58.000 -0.086 0.000 0.941 313 F CB 1.416 40.435 39.000 0.032 0.000 1.291 313 F HN 0.312 nan 8.300 nan 0.000 0.472 314 S N 1.159 116.618 115.700 -0.402 0.000 2.525 314 S HA 0.686 5.155 4.470 -0.001 0.000 0.290 314 S C -0.741 173.668 174.600 -0.317 0.000 1.152 314 S CA -0.705 57.134 58.200 -0.602 0.000 1.072 314 S CB 1.703 64.233 63.200 -1.117 0.000 1.027 314 S HN 0.536 nan 8.310 nan 0.000 0.500 315 V N 3.955 123.787 119.914 -0.137 0.000 2.435 315 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 315 V C -0.250 175.929 176.094 0.141 0.000 1.030 315 V CA -0.609 61.743 62.300 0.086 0.000 0.881 315 V CB 1.358 33.266 31.823 0.142 0.000 0.983 315 V HN 0.770 nan 8.190 nan 0.000 0.445 316 I N 5.474 126.182 120.570 0.230 0.000 2.301 316 I HA 0.342 4.512 4.170 -0.001 0.000 0.292 316 I C 0.219 176.434 176.117 0.163 0.000 1.046 316 I CA -0.096 61.344 61.300 0.232 0.000 1.282 316 I CB 0.528 38.690 38.000 0.270 0.000 1.409 316 I HN 0.752 nan 8.210 nan 0.000 0.484 317 C N 6.310 125.577 119.300 -0.055 0.000 2.529 317 C HA 0.830 5.289 4.460 -0.001 0.000 0.329 317 C C -2.542 171.973 174.990 -0.792 0.000 1.194 317 C CA -2.125 56.505 59.018 -0.648 0.000 1.779 317 C CB 1.757 29.305 27.740 -0.321 0.000 2.322 317 C HN 0.453 nan 8.230 nan 0.000 0.500 318 P HA 0.366 nan 4.420 nan 0.000 0.285 318 P C -0.915 175.872 177.300 -0.856 0.000 1.280 318 P CA -0.318 61.860 63.100 -1.537 0.000 0.862 318 P CB 0.916 31.290 31.700 -2.210 0.000 1.153 319 N N -0.663 117.666 118.700 -0.617 0.000 2.399 319 N HA 0.179 4.918 4.740 -0.001 0.000 0.250 319 N C 0.376 175.713 175.510 -0.288 0.000 1.272 319 N CA -0.102 52.748 53.050 -0.335 0.000 0.928 319 N CB 0.200 38.560 38.487 -0.211 0.000 1.158 319 N HN 0.428 nan 8.380 nan 0.000 0.463 320 S N 0.171 115.789 115.700 -0.136 0.000 2.564 320 S HA 0.057 4.527 4.470 -0.001 0.000 0.278 320 S C 0.392 174.949 174.600 -0.072 0.000 1.333 320 S CA -0.591 57.566 58.200 -0.072 0.000 1.048 320 S CB 0.778 63.970 63.200 -0.013 0.000 0.900 320 S HN 0.408 nan 8.310 nan 0.000 0.505 321 D N 2.526 122.897 120.400 -0.048 0.000 2.123 321 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 321 D C 2.271 178.561 176.300 -0.018 0.000 0.992 321 D CA 1.951 55.931 54.000 -0.032 0.000 0.833 321 D CB -0.683 40.117 40.800 -0.000 0.000 0.954 321 D HN 0.776 nan 8.370 nan 0.000 0.455 322 S N 0.550 116.244 115.700 -0.009 0.000 2.382 322 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 322 S C 1.835 176.429 174.600 -0.010 0.000 1.027 322 S CA 0.953 59.148 58.200 -0.007 0.000 0.991 322 S CB -0.320 62.878 63.200 -0.003 0.000 0.823 322 S HN 0.277 nan 8.310 nan 0.000 0.469 323 E N 0.700 120.895 120.200 -0.009 0.000 2.072 323 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 323 E C 2.203 178.808 176.600 0.008 0.000 0.985 323 E CA 1.204 57.605 56.400 0.002 0.000 0.801 323 E CB -0.326 29.379 29.700 0.009 0.000 0.750 323 E HN 0.423 nan 8.360 nan 0.000 0.452 324 V N 1.492 121.405 119.914 -0.001 0.000 2.295 324 V HA -0.312 3.808 4.120 -0.001 0.000 0.246 324 V C 2.548 178.618 176.094 -0.040 0.000 1.049 324 V CA 2.164 64.469 62.300 0.007 0.000 1.024 324 V CB -0.565 31.260 31.823 0.003 0.000 0.648 324 V HN 0.305 nan 8.190 nan 0.000 0.447 325 Q N -0.062 119.718 119.800 -0.034 0.000 2.050 325 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 325 Q C 2.382 178.353 176.000 -0.049 0.000 0.980 325 Q CA 2.260 58.036 55.803 -0.044 0.000 0.840 325 Q CB -0.180 28.543 28.738 -0.025 0.000 0.898 325 Q HN 0.613 nan 8.270 nan 0.000 0.424 326 S N 0.767 116.448 115.700 -0.032 0.000 2.370 326 S HA -0.164 4.306 4.470 -0.001 0.000 0.226 326 S C 1.747 176.327 174.600 -0.035 0.000 1.033 326 S CA 1.240 59.423 58.200 -0.028 0.000 1.011 326 S CB -0.370 62.822 63.200 -0.015 0.000 0.852 326 S HN 0.391 nan 8.310 nan 0.000 0.457 327 L N 1.775 122.978 121.223 -0.033 0.000 2.027 327 L HA 0.075 4.414 4.340 -0.001 0.000 0.206 327 L C 1.939 178.733 176.870 -0.126 0.000 1.074 327 L CA 1.555 56.373 54.840 -0.037 0.000 0.745 327 L CB -0.784 41.294 42.059 0.031 0.000 0.898 327 L HN 0.286 nan 8.230 nan 0.000 0.433 328 L N -1.071 120.026 121.223 -0.209 0.000 2.046 328 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 328 L C 2.626 179.408 176.870 -0.147 0.000 1.077 328 L CA 1.329 56.012 54.840 -0.261 0.000 0.747 328 L CB -0.614 41.277 42.059 -0.280 0.000 0.896 328 L HN 0.394 nan 8.230 nan 0.000 0.432 329 Q N -0.381 119.359 119.800 -0.100 0.000 2.096 329 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 329 Q C 2.296 178.262 176.000 -0.056 0.000 0.982 329 Q CA 1.497 57.259 55.803 -0.067 0.000 0.850 329 Q CB -0.177 28.532 28.738 -0.048 0.000 0.901 329 Q HN 0.208 nan 8.270 nan 0.000 0.422 330 R N 0.978 121.448 120.500 -0.050 0.000 2.152 330 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 330 R C 1.429 177.709 176.300 -0.033 0.000 1.117 330 R CA 1.172 57.253 56.100 -0.032 0.000 0.981 330 R CB -0.192 30.098 30.300 -0.017 0.000 0.870 330 R HN 0.241 nan 8.270 nan 0.000 0.451 331 L N 0.463 121.652 121.223 -0.056 0.000 2.592 331 L HA 0.198 4.537 4.340 -0.001 0.000 0.227 331 L C 0.121 176.955 176.870 -0.060 0.000 1.127 331 L CA 0.152 54.960 54.840 -0.054 0.000 0.884 331 L CB -0.129 41.884 42.059 -0.075 0.000 1.065 331 L HN 0.251 nan 8.230 nan 0.000 0.457 332 Q N -0.082 119.681 119.800 -0.062 0.000 2.478 332 Q HA -0.202 4.138 4.340 -0.001 0.000 0.286 332 Q C 0.398 176.349 176.000 -0.081 0.000 1.299 332 Q CA 0.416 56.183 55.803 -0.060 0.000 0.826 332 Q CB -1.678 27.035 28.738 -0.042 0.000 1.199 332 Q HN 0.531 nan 8.270 nan 0.000 0.451 333 L N -1.447 119.711 121.223 -0.108 0.000 3.086 333 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 333 L C 1.798 178.587 176.870 -0.135 0.000 1.184 333 L CA 0.039 54.798 54.840 -0.135 0.000 1.002 333 L CB 0.284 42.242 42.059 -0.168 0.000 1.383 333 L HN 0.054 nan 8.230 nan 0.000 0.582 334 E N 2.045 122.180 120.200 -0.109 0.000 2.118 334 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 334 E C 1.771 178.333 176.600 -0.063 0.000 0.992 334 E CA 2.270 58.620 56.400 -0.085 0.000 0.804 334 E CB -0.040 29.622 29.700 -0.063 0.000 0.741 334 E HN 0.525 nan 8.360 nan 0.000 0.458 335 D N -0.575 119.785 120.400 -0.068 0.000 2.363 335 D HA -0.031 4.608 4.640 -0.001 0.000 0.220 335 D C 1.383 177.632 176.300 -0.085 0.000 0.994 335 D CA 0.845 54.814 54.000 -0.052 0.000 0.890 335 D CB -0.312 40.460 40.800 -0.047 0.000 0.906 335 D HN -0.053 nan 8.370 nan 0.000 0.530 336 K N -0.347 119.959 120.400 -0.156 0.000 2.373 336 K HA 0.159 4.478 4.320 -0.001 0.000 0.202 336 K C 1.982 178.544 176.600 -0.064 0.000 1.025 336 K CA -0.121 55.986 56.287 -0.300 0.000 1.115 336 K CB 0.290 32.522 32.500 -0.448 0.000 0.858 336 K HN 0.568 nan 8.250 nan 0.000 0.525 337 R N 0.456 120.950 120.500 -0.010 0.000 2.170 337 R HA -0.075 4.264 4.340 -0.001 0.000 0.242 337 R C 0.556 176.925 176.300 0.115 0.000 1.145 337 R CA 1.310 57.429 56.100 0.032 0.000 0.984 337 R CB -0.088 30.221 30.300 0.014 0.000 0.869 337 R HN -0.032 nan 8.270 nan 0.000 0.455 338 E N 0.515 120.812 120.200 0.161 0.000 2.479 338 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 338 E C -0.190 176.520 176.600 0.182 0.000 1.049 338 E CA 0.092 56.587 56.400 0.158 0.000 0.870 338 E CB 0.012 29.780 29.700 0.114 0.000 0.944 338 E HN 0.443 nan 8.360 nan 0.000 0.492 342 L N 5.574 126.832 121.223 0.057 0.000 2.296 342 L HA 0.687 5.026 4.340 -0.001 0.000 0.286 342 L C -0.664 176.184 176.870 -0.037 0.000 1.023 342 L CA -0.453 54.397 54.840 0.017 0.000 0.812 342 L CB 1.638 43.722 42.059 0.042 0.000 1.223 342 L HN 0.420 nan 8.230 nan 0.000 0.421 343 L N 4.052 125.240 121.223 -0.057 0.000 2.346 343 L HA 0.618 4.957 4.340 -0.001 0.000 0.276 343 L C -0.363 176.449 176.870 -0.096 0.000 1.006 343 L CA -0.633 54.156 54.840 -0.084 0.000 0.817 343 L CB 2.147 44.164 42.059 -0.070 0.000 1.272 343 L HN 0.615 nan 8.230 nan 0.000 0.421 344 K N 2.595 122.926 120.400 -0.116 0.000 2.495 344 K HA 0.572 4.892 4.320 -0.001 0.000 0.268 344 K C -1.396 175.173 176.600 -0.053 0.000 1.008 344 K CA -1.007 55.227 56.287 -0.088 0.000 0.882 344 K CB 2.765 35.191 32.500 -0.124 0.000 1.443 344 K HN 0.281 nan 8.250 nan 0.000 0.447 345 I N 2.236 122.799 120.570 -0.011 0.000 2.395 345 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 345 I C 0.363 176.491 176.117 0.019 0.000 1.023 345 I CA -0.398 60.925 61.300 0.037 0.000 1.350 345 I CB 0.716 38.752 38.000 0.060 0.000 1.409 345 I HN 0.417 nan 8.210 nan 0.000 0.507 346 K N 4.103 124.522 120.400 0.033 0.000 2.484 346 K HA 0.106 4.425 4.320 -0.001 0.000 0.280 346 K C 1.107 177.728 176.600 0.034 0.000 1.013 346 K CA -0.019 56.284 56.287 0.027 0.000 1.029 346 K CB 0.882 33.407 32.500 0.042 0.000 0.902 346 K HN 0.754 nan 8.250 nan 0.000 0.481 347 A N 3.371 126.206 122.820 0.025 0.000 1.933 347 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 347 A C 1.862 179.463 177.584 0.028 0.000 1.175 347 A CA 2.267 54.318 52.037 0.024 0.000 0.628 347 A CB -0.829 18.184 19.000 0.021 0.000 0.814 347 A HN 0.920 nan 8.150 nan 0.000 0.444 348 D N -1.097 119.323 120.400 0.034 0.000 2.319 348 D HA 0.318 4.957 4.640 -0.001 0.000 0.230 348 D C 0.881 177.207 176.300 0.043 0.000 1.094 348 D CA 0.712 54.733 54.000 0.035 0.000 0.856 348 D CB -0.653 40.168 40.800 0.035 0.000 0.915 348 D HN 0.392 nan 8.370 nan 0.000 0.517 349 T N -0.057 114.529 114.554 0.053 0.000 2.932 349 T HA 0.131 4.480 4.350 -0.001 0.000 0.312 349 T C 1.003 175.731 174.700 0.047 0.000 1.071 349 T CA 0.041 62.183 62.100 0.069 0.000 1.128 349 T CB 0.759 69.690 68.868 0.105 0.000 0.984 349 T HN 0.070 nan 8.240 nan 0.000 0.549 350 K N 2.694 123.124 120.400 0.049 0.000 2.358 350 K HA 0.126 4.445 4.320 -0.001 0.000 0.197 350 K C 0.443 177.051 176.600 0.014 0.000 1.025 350 K CA -0.008 56.296 56.287 0.029 0.000 1.104 350 K CB 0.325 32.843 32.500 0.031 0.000 0.855 350 K HN 0.517 nan 8.250 nan 0.000 0.531 351 K N 1.927 122.334 120.400 0.012 0.000 2.284 351 K HA 0.057 4.376 4.320 -0.001 0.000 0.287 351 K C -0.621 175.933 176.600 -0.076 0.000 1.081 351 K CA -0.191 56.068 56.287 -0.047 0.000 0.910 351 K CB 0.550 32.990 32.500 -0.100 0.000 1.088 351 K HN -0.340 nan 8.250 nan 0.000 0.478 352 K N 2.539 122.898 120.400 -0.068 0.000 2.326 352 K HA 0.243 4.562 4.320 -0.001 0.000 0.275 352 K C 1.021 177.562 176.600 -0.099 0.000 1.018 352 K CA 0.233 56.481 56.287 -0.066 0.000 0.962 352 K CB 0.701 33.173 32.500 -0.047 0.000 0.953 352 K HN 0.957 nan 8.250 nan 0.000 0.475 353 G N -0.027 108.720 108.800 -0.088 0.000 2.153 353 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.252 353 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.252 353 G C 0.284 175.094 174.900 -0.150 0.000 0.994 353 G CA -0.003 45.037 45.100 -0.100 0.000 0.698 353 G HN 1.227 nan 8.290 nan 0.000 0.521 354 A N 0.484 123.193 122.820 -0.185 0.000 2.524 354 A HA 0.623 4.942 4.320 -0.001 0.000 0.250 354 A C 0.939 178.441 177.584 -0.137 0.000 1.078 354 A CA 1.503 53.367 52.037 -0.290 0.000 0.761 354 A CB 0.103 18.947 19.000 -0.260 0.000 1.012 354 A HN 1.913 nan 8.150 nan 0.000 0.500 355 T N 0.646 115.122 114.554 -0.130 0.000 2.901 355 T HA 0.648 4.997 4.350 -0.001 0.000 0.293 355 T C -0.297 174.439 174.700 0.060 0.000 1.084 355 T CA -0.887 61.198 62.100 -0.025 0.000 1.008 355 T CB 0.757 69.601 68.868 -0.039 0.000 1.170 355 T HN 0.433 nan 8.240 nan 0.000 0.509 356 L N 2.565 123.813 121.223 0.042 0.000 2.367 356 L HA 0.353 4.693 4.340 -0.001 0.000 0.275 356 L C -1.703 175.162 176.870 -0.008 0.000 1.129 356 L CA -1.955 52.904 54.840 0.031 0.000 0.839 356 L CB 0.140 42.192 42.059 -0.012 0.000 1.133 356 L HN 0.548 nan 8.230 nan 0.000 0.453 357 P HA -0.040 nan 4.420 nan 0.000 0.258 357 P C 0.322 177.501 177.300 -0.201 0.000 1.187 357 P CA 0.090 63.097 63.100 -0.156 0.000 0.767 357 P CB 0.912 32.377 31.700 -0.392 0.000 0.770 358 Q N 1.442 121.207 119.800 -0.060 0.000 2.226 358 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 358 Q C 1.982 177.969 176.000 -0.022 0.000 0.975 358 Q CA 1.930 57.721 55.803 -0.022 0.000 0.866 358 Q CB -1.001 27.756 28.738 0.032 0.000 0.915 358 Q HN 0.756 nan 8.270 nan 0.000 0.440 359 H N -1.884 117.180 119.070 -0.010 0.000 2.539 359 H HA 0.265 4.821 4.556 -0.001 0.000 0.267 359 H C 0.456 175.787 175.328 0.004 0.000 0.982 359 H CA 0.055 56.099 56.048 -0.006 0.000 1.146 359 H CB -0.091 29.659 29.762 -0.019 0.000 1.382 359 H HN 0.331 nan 8.280 nan 0.000 0.577 360 I N 4.250 124.639 120.570 -0.301 0.000 2.330 360 I HA 0.245 4.414 4.170 -0.001 0.000 0.286 360 I C -2.368 173.717 176.117 -0.054 0.000 1.025 360 I CA -2.198 59.010 61.300 -0.154 0.000 1.197 360 I CB 1.626 39.486 38.000 -0.234 0.000 1.358 360 I HN -0.066 nan 8.210 nan 0.000 0.467 361 P HA 0.211 nan 4.420 nan 0.000 0.276 361 P C -0.307 176.995 177.300 0.002 0.000 1.230 361 P CA -0.355 62.755 63.100 0.017 0.000 0.776 361 P CB 0.969 32.696 31.700 0.044 0.000 0.888 362 A N 2.773 125.580 122.820 -0.021 0.000 2.520 362 A HA 0.442 4.761 4.320 -0.001 0.000 0.245 362 A C 1.502 179.073 177.584 -0.021 0.000 1.072 362 A CA 0.597 52.621 52.037 -0.021 0.000 0.761 362 A CB -1.237 17.746 19.000 -0.028 0.000 1.004 362 A HN 0.924 nan 8.150 nan 0.000 0.499 363 G N 0.951 109.748 108.800 -0.005 0.000 2.162 363 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 363 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 363 G C 0.464 175.353 174.900 -0.019 0.000 0.976 363 G CA 0.260 45.355 45.100 -0.008 0.000 0.655 363 G HN 1.029 nan 8.290 nan 0.000 0.533 364 C N 1.464 120.757 119.300 -0.011 0.000 2.595 364 C HA 0.671 5.131 4.460 -0.001 0.000 0.384 364 C C 1.714 176.757 174.990 0.087 0.000 1.289 364 C CA 0.209 59.212 59.018 -0.025 0.000 2.372 364 C CB 0.949 28.683 27.740 -0.010 0.000 2.593 364 C HN 1.088 nan 8.230 nan 0.000 0.639 365 S N 1.663 117.433 115.700 0.117 0.000 2.579 365 S HA 0.138 4.607 4.470 -0.001 0.000 0.275 365 S C 0.831 175.588 174.600 0.262 0.000 1.345 365 S CA -0.498 57.809 58.200 0.180 0.000 1.031 365 S CB 0.353 63.658 63.200 0.175 0.000 0.892 365 S HN 0.651 nan 8.310 nan 0.000 0.529 366 L N 1.487 122.846 121.223 0.226 0.000 2.042 366 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 366 L C 2.764 179.812 176.870 0.297 0.000 1.076 366 L CA 2.261 57.252 54.840 0.253 0.000 0.749 366 L CB -1.317 40.824 42.059 0.137 0.000 0.893 366 L HN 0.992 nan 8.230 nan 0.000 0.432 367 Q N -1.241 118.693 119.800 0.222 0.000 2.077 367 Q HA -0.298 4.041 4.340 -0.001 0.000 0.206 367 Q C 2.160 178.335 176.000 0.292 0.000 0.989 367 Q CA 2.611 58.539 55.803 0.208 0.000 0.853 367 Q CB -0.570 28.280 28.738 0.187 0.000 0.907 367 Q HN 0.567 nan 8.270 nan 0.000 0.418 368 F N -0.290 119.791 119.950 0.218 0.000 2.146 368 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 368 F C 1.696 177.667 175.800 0.286 0.000 1.096 368 F CA 1.336 59.507 58.000 0.285 0.000 1.275 368 F CB -0.104 39.015 39.000 0.199 0.000 1.008 368 F HN 0.105 nan 8.300 nan 0.000 0.480 369 I N -0.888 119.904 120.570 0.371 0.000 2.252 369 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 369 I C 2.024 178.167 176.117 0.044 0.000 1.102 369 I CA 1.197 62.619 61.300 0.204 0.000 1.385 369 I CB -0.493 37.641 38.000 0.223 0.000 1.064 369 I HN 0.049 nan 8.210 nan 0.000 0.414 370 F N 0.506 120.466 119.950 0.018 0.000 2.293 370 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 370 F C 2.586 178.308 175.800 -0.129 0.000 1.086 370 F CA 1.315 59.296 58.000 -0.031 0.000 1.375 370 F CB -0.816 38.178 39.000 -0.010 0.000 1.045 370 F HN -0.015 nan 8.300 nan 0.000 0.516 371 T N -2.299 112.231 114.554 -0.041 0.000 2.851 371 T HA -0.158 4.191 4.350 -0.001 0.000 0.262 371 T C 1.231 175.559 174.700 -0.620 0.000 1.043 371 T CA 1.399 63.281 62.100 -0.363 0.000 1.140 371 T CB -0.293 68.316 68.868 -0.431 0.000 0.872 371 T HN 0.337 nan 8.240 nan 0.000 0.446 372 W N -0.812 120.229 121.300 -0.432 0.000 2.975 372 W HA 0.310 4.969 4.660 -0.001 0.000 0.316 372 W C 1.669 177.992 176.519 -0.327 0.000 1.131 372 W CA -0.555 56.496 57.345 -0.491 0.000 1.624 372 W CB 0.190 29.131 29.460 -0.865 0.000 1.038 372 W HN 0.186 nan 8.180 nan 0.000 0.571 373 C N -0.600 118.658 119.300 -0.070 0.000 3.270 373 C HA 0.387 4.846 4.460 -0.001 0.000 0.369 373 C C 0.713 175.699 174.990 -0.005 0.000 1.326 373 C CA -0.067 58.958 59.018 0.012 0.000 1.846 373 C CB -0.554 27.228 27.740 0.070 0.000 2.534 373 C HN -0.135 nan 8.230 nan 0.000 0.649 374 L N 1.578 122.734 121.223 -0.112 0.000 2.346 374 L HA 0.428 4.767 4.340 -0.001 0.000 0.276 374 L C -0.292 176.495 176.870 -0.138 0.000 1.006 374 L CA -0.129 54.619 54.840 -0.153 0.000 0.817 374 L CB 1.409 43.261 42.059 -0.345 0.000 1.272 374 L HN -0.027 nan 8.230 nan 0.000 0.421 375 E N 2.918 123.048 120.200 -0.117 0.000 1.852 375 E HA 0.072 4.421 4.350 -0.001 0.000 0.276 375 E C 1.095 177.674 176.600 -0.036 0.000 1.163 375 E CA -0.110 56.242 56.400 -0.079 0.000 1.117 375 E CB 0.076 29.729 29.700 -0.078 0.000 1.124 375 E HN 0.567 nan 8.360 nan 0.000 0.458 376 I N 0.120 120.676 120.570 -0.023 0.000 2.756 376 I HA -0.115 4.054 4.170 -0.001 0.000 0.262 376 I C 1.381 177.540 176.117 0.070 0.000 1.225 376 I CA 0.485 61.811 61.300 0.045 0.000 1.472 376 I CB 0.060 38.114 38.000 0.091 0.000 1.094 376 I HN 0.157 nan 8.210 nan 0.000 0.454 377 R N 2.074 122.602 120.500 0.047 0.000 2.276 377 R HA 0.264 4.603 4.340 -0.001 0.000 0.203 377 R C 1.046 177.385 176.300 0.065 0.000 1.017 377 R CA 0.621 56.762 56.100 0.069 0.000 1.010 377 R CB -0.484 29.855 30.300 0.066 0.000 0.900 377 R HN 0.504 nan 8.270 nan 0.000 0.469 378 A N 1.614 124.468 122.820 0.056 0.000 2.531 378 A HA 0.086 4.405 4.320 -0.001 0.000 0.236 378 A C 0.426 178.069 177.584 0.098 0.000 1.062 378 A CA -0.072 52.000 52.037 0.060 0.000 0.760 378 A CB -0.033 19.002 19.000 0.057 0.000 0.995 378 A HN 0.189 nan 8.150 nan 0.000 0.501 379 I N 3.615 124.236 120.570 0.085 0.000 2.517 379 I HA 0.134 4.304 4.170 -0.001 0.000 0.285 379 I C -1.841 174.382 176.117 0.176 0.000 1.106 379 I CA -1.413 59.948 61.300 0.100 0.000 1.402 379 I CB 0.682 38.719 38.000 0.062 0.000 1.399 379 I HN 0.429 nan 8.210 nan 0.000 0.535 380 P HA 0.054 nan 4.420 nan 0.000 0.267 380 P C -0.590 176.912 177.300 0.337 0.000 1.209 380 P CA -0.210 63.075 63.100 0.308 0.000 0.763 380 P CB 0.295 32.059 31.700 0.106 0.000 0.816 381 K N 2.791 123.391 120.400 0.333 0.000 2.180 381 K HA 0.100 4.419 4.320 -0.001 0.000 0.251 381 K C 1.428 178.128 176.600 0.168 0.000 1.014 381 K CA -0.135 56.298 56.287 0.242 0.000 0.913 381 K CB 0.420 33.026 32.500 0.177 0.000 1.008 381 K HN 0.335 nan 8.250 nan 0.000 0.490 382 K N 0.731 121.110 120.400 -0.034 0.000 2.152 382 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 382 K C 1.850 178.447 176.600 -0.005 0.000 1.048 382 K CA 1.573 57.789 56.287 -0.118 0.000 0.933 382 K CB -0.101 32.228 32.500 -0.286 0.000 0.721 382 K HN 0.603 nan 8.250 nan 0.000 0.447 383 A N 1.077 123.927 122.820 0.050 0.000 1.969 383 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 383 A C 1.903 179.545 177.584 0.097 0.000 1.169 383 A CA 0.906 52.999 52.037 0.094 0.000 0.635 383 A CB -0.487 18.600 19.000 0.144 0.000 0.810 383 A HN 0.274 nan 8.150 nan 0.000 0.445 384 F N 0.807 120.663 119.950 -0.157 0.000 2.113 384 F HA -0.045 4.481 4.527 -0.001 0.000 0.297 384 F C 1.932 177.613 175.800 -0.199 0.000 1.103 384 F CA 0.956 58.709 58.000 -0.412 0.000 1.248 384 F CB -0.799 38.041 39.000 -0.267 0.000 0.999 384 F HN 0.137 nan 8.300 nan 0.000 0.475 385 L N -0.085 121.120 121.223 -0.029 0.000 2.042 385 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 385 L C 2.616 179.442 176.870 -0.073 0.000 1.076 385 L CA 1.673 56.445 54.840 -0.113 0.000 0.749 385 L CB -0.757 41.280 42.059 -0.037 0.000 0.893 385 L HN 0.084 nan 8.230 nan 0.000 0.432 386 R N 0.944 121.433 120.500 -0.019 0.000 2.096 386 R HA -0.180 4.160 4.340 -0.001 0.000 0.240 386 R C 2.195 178.509 176.300 0.024 0.000 1.139 386 R CA 1.994 58.092 56.100 -0.003 0.000 0.952 386 R CB -0.771 29.541 30.300 0.019 0.000 0.854 386 R HN 0.322 nan 8.270 nan 0.000 0.436 387 A N 0.183 123.043 122.820 0.068 0.000 1.969 387 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 387 A C 2.260 179.955 177.584 0.185 0.000 1.169 387 A CA 1.401 53.526 52.037 0.148 0.000 0.635 387 A CB -0.500 18.624 19.000 0.208 0.000 0.810 387 A HN 0.374 nan 8.150 nan 0.000 0.445 388 L N -0.673 120.595 121.223 0.075 0.000 2.217 388 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 388 L C 2.393 179.278 176.870 0.026 0.000 1.107 388 L CA 0.452 55.324 54.840 0.054 0.000 0.783 388 L CB -0.554 41.415 42.059 -0.150 0.000 0.919 388 L HN 0.207 nan 8.230 nan 0.000 0.442 389 V N 0.241 120.132 119.914 -0.038 0.000 2.278 389 V HA -0.374 3.745 4.120 -0.001 0.000 0.251 389 V C 2.000 178.051 176.094 -0.072 0.000 1.062 389 V CA 2.263 64.520 62.300 -0.072 0.000 1.038 389 V CB -0.524 31.257 31.823 -0.069 0.000 0.646 389 V HN 0.462 nan 8.190 nan 0.000 0.447 390 D N -1.567 118.774 120.400 -0.097 0.000 2.263 390 D HA -0.118 4.521 4.640 -0.001 0.000 0.208 390 D C 1.369 177.395 176.300 -0.456 0.000 0.971 390 D CA 1.113 54.947 54.000 -0.277 0.000 0.867 390 D CB -0.174 40.411 40.800 -0.360 0.000 0.929 390 D HN 0.657 nan 8.370 nan 0.000 0.492 391 Y N -0.328 119.968 120.300 -0.008 0.000 2.607 391 Y HA 0.262 4.811 4.550 -0.001 0.000 0.266 391 Y C 0.213 176.108 175.900 -0.009 0.000 1.178 391 Y CA -0.100 58.000 58.100 0.000 0.000 1.226 391 Y CB 0.349 38.818 38.460 0.014 0.000 1.144 391 Y HN -0.301 nan 8.280 nan 0.000 0.528 392 T N -0.484 114.098 114.554 0.047 0.000 2.770 392 T HA 0.171 4.520 4.350 -0.001 0.000 0.283 392 T C 0.956 175.660 174.700 0.006 0.000 0.988 392 T CA -0.326 61.790 62.100 0.027 0.000 0.957 392 T CB 1.475 70.330 68.868 -0.021 0.000 0.930 392 T HN 0.302 nan 8.240 nan 0.000 0.443 393 S N 1.595 117.308 115.700 0.023 0.000 2.470 393 S HA 0.059 4.528 4.470 -0.001 0.000 0.222 393 S C 0.451 175.058 174.600 0.011 0.000 1.024 393 S CA -0.204 58.003 58.200 0.012 0.000 0.931 393 S CB -0.247 62.965 63.200 0.019 0.000 0.791 393 S HN 0.714 nan 8.310 nan 0.000 0.513 394 D N 1.273 121.686 120.400 0.023 0.000 2.351 394 D HA 0.392 5.031 4.640 -0.001 0.000 0.251 394 D C 0.912 177.224 176.300 0.019 0.000 1.137 394 D CA 0.016 54.031 54.000 0.025 0.000 0.879 394 D CB 1.287 42.112 40.800 0.041 0.000 1.181 394 D HN 0.052 nan 8.370 nan 0.000 0.448 395 S N 2.658 118.365 115.700 0.012 0.000 2.359 395 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 395 S C 1.954 176.560 174.600 0.011 0.000 1.035 395 S CA 1.163 59.366 58.200 0.005 0.000 1.018 395 S CB -0.344 62.858 63.200 0.003 0.000 0.876 395 S HN 0.689 nan 8.310 nan 0.000 0.448 396 A N 1.484 124.318 122.820 0.023 0.000 1.898 396 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 396 A C 2.029 179.652 177.584 0.065 0.000 1.181 396 A CA 1.412 53.471 52.037 0.036 0.000 0.620 396 A CB -0.555 18.466 19.000 0.035 0.000 0.819 396 A HN 0.544 nan 8.150 nan 0.000 0.442 397 E N -0.374 119.883 120.200 0.095 0.000 2.051 397 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 397 E C 2.105 178.687 176.600 -0.030 0.000 0.991 397 E CA 1.436 57.937 56.400 0.169 0.000 0.799 397 E CB -0.173 29.671 29.700 0.240 0.000 0.748 397 E HN 0.663 nan 8.360 nan 0.000 0.449 398 K N 1.124 121.502 120.400 -0.037 0.000 2.044 398 K HA -0.270 4.049 4.320 -0.001 0.000 0.210 398 K C 2.304 178.854 176.600 -0.083 0.000 1.049 398 K CA 1.671 57.910 56.287 -0.080 0.000 0.927 398 K CB -0.046 32.426 32.500 -0.047 0.000 0.713 398 K HN -0.141 nan 8.250 nan 0.000 0.443 399 R N 1.049 121.525 120.500 -0.040 0.000 2.091 399 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 399 R C 2.184 178.465 176.300 -0.031 0.000 1.136 399 R CA 1.765 57.850 56.100 -0.026 0.000 0.959 399 R CB -0.533 29.766 30.300 -0.002 0.000 0.856 399 R HN 0.122 nan 8.270 nan 0.000 0.437 400 R N 0.351 120.835 120.500 -0.027 0.000 2.075 400 R HA 0.053 4.392 4.340 -0.001 0.000 0.232 400 R C 2.157 178.381 176.300 -0.126 0.000 1.126 400 R CA 1.683 57.778 56.100 -0.008 0.000 0.963 400 R CB -0.750 29.650 30.300 0.166 0.000 0.858 400 R HN 0.406 nan 8.270 nan 0.000 0.435 401 L N 0.194 121.227 121.223 -0.317 0.000 2.083 401 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 401 L C 2.543 179.326 176.870 -0.144 0.000 1.083 401 L CA 1.492 56.135 54.840 -0.329 0.000 0.752 401 L CB -0.439 41.356 42.059 -0.439 0.000 0.899 401 L HN 0.300 nan 8.230 nan 0.000 0.433 402 Q N -0.095 119.642 119.800 -0.106 0.000 2.061 402 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 402 Q C 2.137 178.122 176.000 -0.025 0.000 0.984 402 Q CA 1.830 57.600 55.803 -0.055 0.000 0.846 402 Q CB -0.118 28.595 28.738 -0.043 0.000 0.902 402 Q HN 0.535 nan 8.270 nan 0.000 0.421 403 E N 0.480 120.675 120.200 -0.009 0.000 2.058 403 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 403 E C 2.008 178.641 176.600 0.054 0.000 0.997 403 E CA 0.985 57.402 56.400 0.028 0.000 0.801 403 E CB -0.128 29.600 29.700 0.047 0.000 0.746 403 E HN 0.308 nan 8.360 nan 0.000 0.450 404 L N 0.583 121.846 121.223 0.066 0.000 2.191 404 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 404 L C 2.540 179.480 176.870 0.116 0.000 1.103 404 L CA 0.803 55.734 54.840 0.151 0.000 0.769 404 L CB -0.350 41.806 42.059 0.163 0.000 0.908 404 L HN 0.446 nan 8.230 nan 0.000 0.438 405 C N -2.929 116.382 119.300 0.018 0.000 2.906 405 C HA 0.287 4.747 4.460 -0.001 0.000 0.274 405 C C 1.618 176.575 174.990 -0.055 0.000 1.257 405 C CA -0.694 58.294 59.018 -0.049 0.000 1.695 405 C CB -1.390 26.322 27.740 -0.047 0.000 1.958 405 C HN 0.401 nan 8.230 nan 0.000 0.619 406 S N 1.087 116.775 115.700 -0.021 0.000 2.632 406 S HA 0.327 4.796 4.470 -0.001 0.000 0.271 406 S C 1.023 175.613 174.600 -0.017 0.000 1.260 406 S CA -0.069 58.122 58.200 -0.016 0.000 1.010 406 S CB 1.280 64.481 63.200 0.001 0.000 0.965 406 S HN 0.399 nan 8.310 nan 0.000 0.534 407 K N 1.438 121.829 120.400 -0.015 0.000 2.034 407 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 407 K C 2.319 178.924 176.600 0.007 0.000 1.051 407 K CA 2.238 58.519 56.287 -0.009 0.000 0.931 407 K CB -1.356 31.141 32.500 -0.005 0.000 0.715 407 K HN 0.807 nan 8.250 nan 0.000 0.446 408 Q N -0.609 119.199 119.800 0.015 0.000 2.226 408 Q HA 0.037 4.376 4.340 -0.001 0.000 0.204 408 Q C 2.147 178.174 176.000 0.045 0.000 0.975 408 Q CA 1.531 57.350 55.803 0.027 0.000 0.866 408 Q CB -0.414 28.339 28.738 0.026 0.000 0.915 408 Q HN 0.602 nan 8.270 nan 0.000 0.440 409 G N -0.779 108.053 108.800 0.052 0.000 3.233 409 G HA2 0.240 4.199 3.960 -0.001 0.000 0.227 409 G HA3 0.240 4.199 3.960 -0.001 0.000 0.227 409 G C 1.158 176.129 174.900 0.119 0.000 1.175 409 G CA 0.378 45.532 45.100 0.090 0.000 0.781 409 G HN 0.357 nan 8.290 nan 0.000 0.542 410 A N 1.157 124.025 122.820 0.081 0.000 1.940 410 A HA 0.162 4.481 4.320 -0.001 0.000 0.219 410 A C 2.732 180.395 177.584 0.132 0.000 1.176 410 A CA 2.187 54.280 52.037 0.093 0.000 0.631 410 A CB -0.533 18.492 19.000 0.042 0.000 0.814 410 A HN 0.667 nan 8.150 nan 0.000 0.446 411 A N -0.281 122.593 122.820 0.089 0.000 1.898 411 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 411 A C 1.775 179.384 177.584 0.043 0.000 1.181 411 A CA 1.881 53.950 52.037 0.053 0.000 0.620 411 A CB -0.551 18.467 19.000 0.030 0.000 0.819 411 A HN 0.438 nan 8.150 nan 0.000 0.442 412 D N -1.837 118.635 120.400 0.120 0.000 2.117 412 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 412 D C 1.643 178.080 176.300 0.229 0.000 0.982 412 D CA 1.316 55.443 54.000 0.212 0.000 0.828 412 D CB -0.382 40.630 40.800 0.355 0.000 0.967 412 D HN 0.582 nan 8.370 nan 0.000 0.464 413 Y N 1.370 121.736 120.300 0.111 0.000 2.128 413 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 413 Y C 2.384 178.315 175.900 0.052 0.000 1.154 413 Y CA 1.854 60.011 58.100 0.094 0.000 1.149 413 Y CB -0.240 38.257 38.460 0.062 0.000 0.976 413 Y HN -0.130 nan 8.280 nan 0.000 0.505 414 S N 0.090 115.866 115.700 0.127 0.000 2.368 414 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 414 S C 2.013 176.541 174.600 -0.119 0.000 1.029 414 S CA 1.378 59.591 58.200 0.022 0.000 0.988 414 S CB -0.356 62.884 63.200 0.066 0.000 0.838 414 S HN 0.471 nan 8.310 nan 0.000 0.462 415 R N 0.053 120.435 120.500 -0.197 0.000 2.062 415 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 415 R C 1.368 177.453 176.300 -0.359 0.000 1.136 415 R CA 1.575 57.439 56.100 -0.392 0.000 0.948 415 R CB -0.232 29.618 30.300 -0.750 0.000 0.845 415 R HN 0.361 nan 8.270 nan 0.000 0.430 416 F N -0.868 119.050 119.950 -0.053 0.000 2.714 416 F HA 0.146 4.672 4.527 -0.001 0.000 0.294 416 F C 1.617 177.355 175.800 -0.103 0.000 1.120 416 F CA 0.022 57.992 58.000 -0.049 0.000 1.398 416 F CB 0.581 39.578 39.000 -0.005 0.000 1.120 416 F HN -0.122 nan 8.300 nan 0.000 0.589 417 V N -1.163 118.691 119.914 -0.099 0.000 2.840 417 V HA 0.087 4.206 4.120 -0.001 0.000 0.234 417 V C 2.305 178.227 176.094 -0.287 0.000 1.159 417 V CA 0.450 62.593 62.300 -0.263 0.000 1.194 417 V CB -0.328 31.142 31.823 -0.588 0.000 0.971 417 V HN -0.018 nan 8.190 nan 0.000 0.494 418 R N 0.478 120.724 120.500 -0.423 0.000 2.064 418 R HA -0.154 4.185 4.340 -0.001 0.000 0.228 418 R C 2.034 178.280 176.300 -0.091 0.000 1.144 418 R CA 2.137 58.114 56.100 -0.206 0.000 0.932 418 R CB -0.331 29.899 30.300 -0.117 0.000 0.833 418 R HN 0.473 nan 8.270 nan 0.000 0.429 419 D N 0.337 120.687 120.400 -0.084 0.000 2.219 419 D HA -0.031 4.608 4.640 -0.001 0.000 0.205 419 D C 0.575 176.872 176.300 -0.005 0.000 0.970 419 D CA 0.924 54.899 54.000 -0.042 0.000 0.851 419 D CB -0.156 40.609 40.800 -0.058 0.000 0.943 419 D HN 0.286 nan 8.370 nan 0.000 0.488 423 C N 1.062 120.409 119.300 0.078 0.000 2.668 423 C HA 0.819 5.278 4.460 -0.001 0.000 0.355 423 C C 1.620 176.655 174.990 0.075 0.000 1.277 423 C CA -0.371 58.699 59.018 0.088 0.000 1.787 423 C CB 0.487 28.287 27.740 0.100 0.000 2.233 423 C HN 1.533 nan 8.230 nan 0.000 0.495 424 L N 1.087 122.367 121.223 0.095 0.000 2.021 424 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 424 L C 2.182 179.087 176.870 0.059 0.000 1.074 424 L CA 2.258 57.139 54.840 0.069 0.000 0.760 424 L CB -1.113 41.041 42.059 0.158 0.000 0.889 424 L HN 0.888 nan 8.230 nan 0.000 0.433 425 L N -0.356 120.912 121.223 0.074 0.000 2.012 425 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 425 L C 2.148 179.037 176.870 0.031 0.000 1.073 425 L CA 2.121 56.992 54.840 0.051 0.000 0.748 425 L CB -1.129 40.959 42.059 0.049 0.000 0.891 425 L HN 0.381 nan 8.230 nan 0.000 0.431 426 D N -0.670 119.749 120.400 0.032 0.000 2.117 426 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 426 D C 2.263 178.569 176.300 0.010 0.000 0.987 426 D CA 1.444 55.451 54.000 0.012 0.000 0.829 426 D CB -0.218 40.595 40.800 0.022 0.000 0.961 426 D HN 0.303 nan 8.370 nan 0.000 0.460 427 L N 0.584 121.837 121.223 0.050 0.000 2.017 427 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 427 L C 2.414 179.379 176.870 0.159 0.000 1.073 427 L CA 1.133 56.049 54.840 0.128 0.000 0.745 427 L CB -0.358 41.754 42.059 0.089 0.000 0.894 427 L HN 0.009 nan 8.230 nan 0.000 0.432 428 L N -1.580 119.690 121.223 0.079 0.000 2.093 428 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 428 L C 2.388 179.280 176.870 0.038 0.000 1.085 428 L CA 1.036 55.919 54.840 0.072 0.000 0.755 428 L CB -0.518 41.565 42.059 0.041 0.000 0.904 428 L HN 0.268 nan 8.230 nan 0.000 0.435 429 L N -0.373 120.848 121.223 -0.004 0.000 2.093 429 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 429 L C 2.756 179.561 176.870 -0.109 0.000 1.085 429 L CA 1.076 55.890 54.840 -0.043 0.000 0.755 429 L CB -0.629 41.403 42.059 -0.045 0.000 0.904 429 L HN 0.227 nan 8.230 nan 0.000 0.435 430 A N -0.727 121.982 122.820 -0.185 0.000 2.067 430 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 430 A C 0.695 177.875 177.584 -0.674 0.000 1.156 430 A CA 0.682 52.453 52.037 -0.443 0.000 0.683 430 A CB -0.230 18.425 19.000 -0.576 0.000 0.808 430 A HN 0.311 nan 8.150 nan 0.000 0.455 431 F N -0.048 119.879 119.950 -0.040 0.000 2.371 431 F HA 0.328 4.854 4.527 -0.001 0.000 0.343 431 F C -1.735 174.050 175.800 -0.025 0.000 1.150 431 F CA -2.371 55.608 58.000 -0.035 0.000 1.220 431 F CB 1.170 40.148 39.000 -0.036 0.000 1.475 431 F HN 0.060 nan 8.300 nan 0.000 0.521 432 P HA -0.162 nan 4.420 nan 0.000 0.225 432 P C 1.419 178.753 177.300 0.057 0.000 1.148 432 P CA 1.234 64.358 63.100 0.040 0.000 0.779 432 P CB 0.127 31.829 31.700 0.003 0.000 0.780 433 S N -2.087 113.661 115.700 0.080 0.000 2.603 433 S HA -0.001 4.468 4.470 -0.001 0.000 0.220 433 S C 0.881 175.527 174.600 0.076 0.000 0.967 433 S CA -0.412 57.829 58.200 0.067 0.000 0.920 433 S CB -1.399 61.837 63.200 0.060 0.000 0.773 433 S HN 0.157 nan 8.310 nan 0.000 0.529 434 C N 3.551 122.906 119.300 0.093 0.000 2.464 434 C HA 0.484 4.943 4.460 -0.001 0.000 0.370 434 C C -0.213 174.822 174.990 0.075 0.000 1.267 434 C CA -0.405 58.663 59.018 0.085 0.000 1.781 434 C CB -0.539 27.245 27.740 0.073 0.000 2.431 434 C HN 0.500 nan 8.230 nan 0.000 0.556 435 Q N 7.321 127.180 119.800 0.098 0.000 2.798 435 Q HA 0.351 4.690 4.340 -0.001 0.000 0.250 435 Q C -2.369 173.650 176.000 0.032 0.000 1.006 435 Q CA -1.401 54.440 55.803 0.065 0.000 0.759 435 Q CB 1.361 30.140 28.738 0.069 0.000 1.201 435 Q HN 0.693 nan 8.270 nan 0.000 0.486 436 P HA 0.393 nan 4.420 nan 0.000 0.281 436 P C -2.514 174.623 177.300 -0.272 0.000 1.249 436 P CA -1.500 61.431 63.100 -0.282 0.000 0.810 436 P CB 0.696 32.322 31.700 -0.123 0.000 1.008 437 P HA 0.104 nan 4.420 nan 0.000 0.277 437 P C 0.927 178.170 177.300 -0.095 0.000 1.240 437 P CA -0.503 62.466 63.100 -0.218 0.000 0.798 437 P CB 0.791 32.346 31.700 -0.242 0.000 0.979 438 L N 2.890 124.100 121.223 -0.022 0.000 2.081 438 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 438 L C 2.343 179.231 176.870 0.029 0.000 1.080 438 L CA 2.711 57.582 54.840 0.052 0.000 0.754 438 L CB -1.440 40.663 42.059 0.073 0.000 0.893 438 L HN 0.510 nan 8.230 nan 0.000 0.433 439 S N -0.845 114.841 115.700 -0.023 0.000 2.370 439 S HA -0.254 4.215 4.470 -0.001 0.000 0.226 439 S C 2.029 176.575 174.600 -0.091 0.000 1.033 439 S CA 1.440 59.598 58.200 -0.070 0.000 1.011 439 S CB -1.214 61.938 63.200 -0.080 0.000 0.852 439 S HN 0.420 nan 8.310 nan 0.000 0.457 440 L N 0.904 122.097 121.223 -0.050 0.000 2.046 440 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 440 L C 2.230 179.155 176.870 0.091 0.000 1.077 440 L CA 1.461 56.325 54.840 0.041 0.000 0.747 440 L CB -0.926 41.159 42.059 0.043 0.000 0.896 440 L HN 0.252 nan 8.230 nan 0.000 0.432 441 L N -0.874 120.413 121.223 0.106 0.000 2.042 441 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 441 L C 2.349 179.195 176.870 -0.040 0.000 1.076 441 L CA 1.718 56.631 54.840 0.121 0.000 0.749 441 L CB -0.884 41.315 42.059 0.232 0.000 0.893 441 L HN 0.235 nan 8.230 nan 0.000 0.432 442 L N -1.231 119.959 121.223 -0.055 0.000 2.465 442 L HA -0.129 4.210 4.340 -0.001 0.000 0.224 442 L C 2.137 178.903 176.870 -0.174 0.000 1.145 442 L CA 0.587 55.358 54.840 -0.114 0.000 0.834 442 L CB -0.454 41.543 42.059 -0.104 0.000 0.944 442 L HN 0.366 nan 8.230 nan 0.000 0.451 443 E N -1.022 119.031 120.200 -0.244 0.000 2.285 443 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 443 E C 1.531 177.829 176.600 -0.504 0.000 0.997 443 E CA 0.600 56.774 56.400 -0.376 0.000 0.845 443 E CB 0.249 29.669 29.700 -0.466 0.000 0.782 443 E HN 0.565 nan 8.360 nan 0.000 0.491 444 H N -1.085 117.765 119.070 -0.368 0.000 3.205 444 H HA 0.203 4.758 4.556 -0.001 0.000 0.252 444 H C 0.377 175.467 175.328 -0.396 0.000 1.015 444 H CA -0.087 55.635 56.048 -0.544 0.000 1.192 444 H CB 0.872 29.804 29.762 -1.382 0.000 1.474 444 H HN 0.018 nan 8.280 nan 0.000 0.484 445 L N 4.831 125.946 121.223 -0.181 0.000 2.410 445 L HA 0.142 4.481 4.340 -0.001 0.000 0.273 445 L C -1.843 174.977 176.870 -0.083 0.000 1.152 445 L CA -1.591 53.200 54.840 -0.081 0.000 0.855 445 L CB 0.653 42.667 42.059 -0.074 0.000 1.129 445 L HN 0.006 nan 8.230 nan 0.000 0.463 446 P HA 0.116 nan 4.420 nan 0.000 0.282 446 P C -1.019 176.011 177.300 -0.450 0.000 1.287 446 P CA -0.858 62.077 63.100 -0.275 0.000 0.792 446 P CB 0.718 32.316 31.700 -0.170 0.000 1.163 447 K N 0.444 120.415 120.400 -0.716 0.000 2.448 447 K HA 0.047 4.366 4.320 -0.001 0.000 0.278 447 K C -0.187 176.286 176.600 -0.211 0.000 1.009 447 K CA -0.427 55.552 56.287 -0.513 0.000 0.995 447 K CB -0.111 32.167 32.500 -0.371 0.000 0.917 447 K HN 0.268 nan 8.250 nan 0.000 0.481 448 L N 5.683 126.834 121.223 -0.119 0.000 2.485 448 L HA 0.036 4.375 4.340 -0.001 0.000 0.279 448 L C -0.392 176.451 176.870 -0.045 0.000 1.124 448 L CA 0.611 55.402 54.840 -0.082 0.000 0.888 448 L CB 0.447 42.458 42.059 -0.081 0.000 1.217 448 L HN 0.579 nan 8.230 nan 0.000 0.464 449 Q N 6.741 126.512 119.800 -0.049 0.000 2.293 449 Q HA 0.360 4.699 4.340 -0.001 0.000 0.251 449 Q C -2.122 173.881 176.000 0.004 0.000 0.930 449 Q CA -1.744 54.050 55.803 -0.016 0.000 0.893 449 Q CB 0.448 29.165 28.738 -0.037 0.000 1.215 449 Q HN 0.489 nan 8.270 nan 0.000 0.425 450 P HA 0.156 nan 4.420 nan 0.000 0.272 450 P C -0.578 176.686 177.300 -0.060 0.000 1.223 450 P CA -0.245 62.883 63.100 0.046 0.000 0.784 450 P CB 0.624 32.414 31.700 0.150 0.000 0.923 451 R N 2.904 123.352 120.500 -0.087 0.000 2.294 451 R HA 0.448 4.787 4.340 -0.001 0.000 0.319 451 R C -2.060 173.967 176.300 -0.454 0.000 0.984 451 R CA -2.088 53.872 56.100 -0.234 0.000 0.861 451 R CB 0.217 30.443 30.300 -0.123 0.000 1.104 451 R HN 0.405 nan 8.270 nan 0.000 0.451 452 P HA 0.182 nan 4.420 nan 0.000 0.278 452 P C -1.259 175.238 177.300 -1.338 0.000 1.238 452 P CA -0.185 62.446 63.100 -0.781 0.000 0.794 452 P CB 0.799 32.175 31.700 -0.540 0.000 0.955 453 Y N -0.889 118.836 120.300 -0.959 0.000 2.576 453 Y HA 0.342 4.891 4.550 -0.001 0.000 0.346 453 Y C 0.683 176.136 175.900 -0.745 0.000 1.018 453 Y CA -0.632 56.925 58.100 -0.905 0.000 1.050 453 Y CB 1.948 39.862 38.460 -0.910 0.000 1.280 453 Y HN 0.209 nan 8.280 nan 0.000 0.474 454 S N 0.503 116.042 115.700 -0.268 0.000 2.554 454 S HA 0.306 4.775 4.470 -0.001 0.000 0.278 454 S C -0.703 174.031 174.600 0.223 0.000 1.242 454 S CA -0.750 57.444 58.200 -0.010 0.000 1.051 454 S CB 0.497 63.754 63.200 0.094 0.000 0.986 454 S HN 0.635 nan 8.310 nan 0.000 0.502 455 C N 2.844 122.319 119.300 0.291 0.000 2.648 455 C HA 0.437 4.896 4.460 -0.001 0.000 0.415 455 C C 1.402 176.550 174.990 0.263 0.000 1.366 455 C CA -0.476 58.711 59.018 0.282 0.000 1.756 455 C CB -0.984 26.880 27.740 0.206 0.000 2.549 455 C HN 0.951 nan 8.230 nan 0.000 0.597 456 A N 3.126 126.113 122.820 0.278 0.000 2.637 456 A HA 0.558 4.877 4.320 -0.001 0.000 0.293 456 A C 0.511 178.226 177.584 0.218 0.000 1.216 456 A CA -0.004 52.172 52.037 0.230 0.000 0.956 456 A CB -0.200 18.970 19.000 0.284 0.000 1.174 456 A HN 1.011 nan 8.150 nan 0.000 0.525 457 S N -1.521 114.329 115.700 0.250 0.000 2.625 457 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 457 S C -0.572 174.266 174.600 0.396 0.000 1.161 457 S CA -0.253 58.095 58.200 0.246 0.000 0.820 457 S CB 1.284 64.550 63.200 0.109 0.000 1.137 457 S HN 0.721 nan 8.310 nan 0.000 0.470 458 S N 0.079 115.972 115.700 0.321 0.000 2.472 458 S HA 0.527 4.996 4.470 -0.001 0.000 0.303 458 S C 0.839 175.582 174.600 0.239 0.000 1.099 458 S CA -0.489 57.897 58.200 0.309 0.000 1.077 458 S CB 1.278 64.685 63.200 0.344 0.000 1.031 458 S HN 0.681 nan 8.310 nan 0.000 0.487 459 S N 3.933 119.635 115.700 0.004 0.000 2.440 459 S HA -0.046 4.423 4.470 -0.001 0.000 0.238 459 S C 1.662 176.285 174.600 0.038 0.000 1.010 459 S CA 0.994 59.176 58.200 -0.029 0.000 0.972 459 S CB -0.454 62.594 63.200 -0.253 0.000 0.774 459 S HN 0.727 nan 8.310 nan 0.000 0.501 460 L N -0.893 120.366 121.223 0.060 0.000 2.141 460 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 460 L C 2.056 178.939 176.870 0.021 0.000 1.094 460 L CA 1.192 56.035 54.840 0.004 0.000 0.763 460 L CB -0.326 41.679 42.059 -0.091 0.000 0.908 460 L HN 0.314 nan 8.230 nan 0.000 0.437 461 F N -1.074 118.819 119.950 -0.095 0.000 2.374 461 F HA 0.055 4.581 4.527 -0.002 0.000 0.291 461 F C 1.205 176.792 175.800 -0.355 0.000 1.084 461 F CA 0.562 58.429 58.000 -0.222 0.000 1.413 461 F CB 0.497 39.360 39.000 -0.229 0.000 1.099 461 F HN 0.043 nan 8.300 nan 0.000 0.534 462 H N 1.479 120.679 119.070 0.216 0.000 2.348 462 H HA 0.286 4.841 4.556 -0.002 0.000 0.232 462 H C -2.449 172.929 175.328 0.083 0.000 1.419 462 H CA -2.374 53.744 56.048 0.116 0.000 1.416 462 H CB -0.324 29.480 29.762 0.069 0.000 1.510 462 H HN 0.015 nan 8.280 nan 0.000 0.507 463 P HA 0.039 nan 4.420 nan 0.000 0.264 463 P C 1.116 178.479 177.300 0.104 0.000 1.193 463 P CA 0.963 64.114 63.100 0.086 0.000 0.763 463 P CB 0.986 32.705 31.700 0.031 0.000 0.810 464 G N 1.685 110.548 108.800 0.106 0.000 2.176 464 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.253 464 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.253 464 G C 0.060 175.033 174.900 0.122 0.000 0.979 464 G CA -0.001 45.159 45.100 0.100 0.000 0.641 464 G HN 0.571 nan 8.290 nan 0.000 0.530 465 K N -0.643 119.861 120.400 0.172 0.000 2.340 465 K HA 0.852 5.171 4.320 -0.001 0.000 0.244 465 K C -1.058 175.673 176.600 0.219 0.000 0.973 465 K CA -1.130 55.256 56.287 0.165 0.000 0.828 465 K CB 2.419 35.014 32.500 0.159 0.000 1.226 465 K HN 0.477 nan 8.250 nan 0.000 0.437 466 L N 1.146 122.437 121.223 0.114 0.000 2.438 466 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 466 L C -1.204 175.774 176.870 0.179 0.000 0.972 466 L CA -0.167 54.640 54.840 -0.055 0.000 0.831 466 L CB 1.347 43.159 42.059 -0.412 0.000 1.273 466 L HN 0.629 nan 8.230 nan 0.000 0.405 467 H N 4.854 123.974 119.070 0.083 0.000 2.499 467 H HA 0.720 5.275 4.556 -0.001 0.000 0.340 467 H C -1.089 174.459 175.328 0.367 0.000 1.148 467 H CA -0.543 55.611 56.048 0.176 0.000 1.215 467 H CB 1.823 31.670 29.762 0.141 0.000 1.529 467 H HN 0.645 nan 8.280 nan 0.000 0.510 468 F N -0.669 119.439 119.950 0.263 0.000 2.643 468 F HA 0.711 5.237 4.527 -0.001 0.000 0.314 468 F C -1.836 174.099 175.800 0.225 0.000 1.096 468 F CA -1.102 57.063 58.000 0.275 0.000 0.953 468 F CB 1.129 40.333 39.000 0.340 0.000 1.345 468 F HN 0.187 nan 8.300 nan 0.000 0.468 469 V N 2.436 122.520 119.914 0.283 0.000 2.638 469 V HA 0.676 4.795 4.120 -0.001 0.000 0.306 469 V C -1.126 175.118 176.094 0.249 0.000 1.052 469 V CA -0.751 61.617 62.300 0.115 0.000 0.885 469 V CB 1.698 33.691 31.823 0.284 0.000 0.999 469 V HN 0.831 nan 8.190 nan 0.000 0.424 470 F N 1.712 121.679 119.950 0.029 0.000 2.619 470 F HA 0.672 5.199 4.527 -0.001 0.000 0.308 470 F C -0.648 175.209 175.800 0.094 0.000 1.097 470 F CA -1.145 56.923 58.000 0.114 0.000 0.953 470 F CB 1.422 40.481 39.000 0.099 0.000 1.287 470 F HN 0.283 nan 8.300 nan 0.000 0.446 471 N N 2.197 121.075 118.700 0.297 0.000 2.514 471 N HA 0.390 5.130 4.740 -0.001 0.000 0.277 471 N C -0.485 175.233 175.510 0.346 0.000 1.126 471 N CA -0.326 52.854 53.050 0.217 0.000 0.978 471 N CB 1.664 40.282 38.487 0.218 0.000 1.106 471 N HN 0.662 nan 8.380 nan 0.000 0.461 472 I N 1.781 122.502 120.570 0.252 0.000 2.452 472 I HA 0.009 4.178 4.170 -0.001 0.000 0.287 472 I C 0.271 176.520 176.117 0.221 0.000 1.079 472 I CA -0.379 61.088 61.300 0.277 0.000 1.387 472 I CB 0.433 38.549 38.000 0.193 0.000 1.404 472 I HN 0.007 nan 8.210 nan 0.000 0.522 473 V N 7.603 127.659 119.914 0.235 0.000 2.508 473 V HA 0.141 4.261 4.120 -0.001 0.000 0.281 473 V C 0.361 176.608 176.094 0.255 0.000 1.041 473 V CA -0.113 62.325 62.300 0.230 0.000 1.016 473 V CB 0.623 32.576 31.823 0.217 0.000 0.984 473 V HN 0.668 nan 8.190 nan 0.000 0.478 474 E N 5.057 125.402 120.200 0.242 0.000 2.272 474 E HA 0.634 4.984 4.350 -0.001 0.000 0.269 474 E C -1.235 175.528 176.600 0.271 0.000 0.877 474 E CA -0.430 56.086 56.400 0.193 0.000 0.755 474 E CB 2.868 32.623 29.700 0.091 0.000 1.192 474 E HN 0.579 nan 8.360 nan 0.000 0.422 475 F N -0.690 119.284 119.950 0.041 0.000 2.645 475 F HA 0.526 5.052 4.527 -0.001 0.000 0.310 475 F C -1.547 174.270 175.800 0.028 0.000 1.102 475 F CA -1.375 56.646 58.000 0.035 0.000 0.952 475 F CB 0.767 39.787 39.000 0.033 0.000 1.326 475 F HN 0.205 nan 8.300 nan 0.000 0.456 476 L N 3.025 124.295 121.223 0.078 0.000 2.349 476 L HA 0.622 4.961 4.340 -0.001 0.000 0.275 476 L C 0.309 177.214 176.870 0.058 0.000 1.115 476 L CA -0.286 54.551 54.840 -0.004 0.000 0.820 476 L CB 1.243 43.332 42.059 0.049 0.000 1.135 476 L HN 0.920 nan 8.230 nan 0.000 0.445 477 S N 0.080 115.755 115.700 -0.042 0.000 2.704 477 S HA 0.360 4.829 4.470 -0.001 0.000 0.296 477 S C 0.552 175.163 174.600 0.018 0.000 1.138 477 S CA -0.578 57.637 58.200 0.026 0.000 0.875 477 S CB 1.732 64.892 63.200 -0.067 0.000 1.151 477 S HN 0.517 nan 8.310 nan 0.000 0.500 478 T N 1.626 116.205 114.554 0.041 0.000 3.007 478 T HA 0.194 4.544 4.350 -0.001 0.000 0.270 478 T C 1.034 175.728 174.700 -0.009 0.000 1.107 478 T CA 0.997 63.110 62.100 0.022 0.000 1.118 478 T CB -0.886 68.000 68.868 0.030 0.000 0.889 478 T HN 1.049 nan 8.240 nan 0.000 0.506 479 A N 1.458 124.267 122.820 -0.018 0.000 2.591 479 A HA 0.094 4.413 4.320 -0.001 0.000 0.244 479 A C 1.573 179.134 177.584 -0.038 0.000 1.031 479 A CA 0.424 52.442 52.037 -0.032 0.000 0.767 479 A CB -0.049 18.924 19.000 -0.045 0.000 0.942 479 A HN 0.317 nan 8.150 nan 0.000 0.514 480 T N 1.336 115.866 114.554 -0.041 0.000 2.985 480 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 480 T C 1.679 176.356 174.700 -0.038 0.000 1.076 480 T CA 1.828 63.902 62.100 -0.043 0.000 1.135 480 T CB -0.098 68.738 68.868 -0.054 0.000 0.890 480 T HN 0.979 nan 8.240 nan 0.000 0.480 481 T N -0.609 113.923 114.554 -0.037 0.000 3.174 481 T HA 0.368 4.717 4.350 -0.001 0.000 0.269 481 T C -0.042 174.637 174.700 -0.035 0.000 1.017 481 T CA -0.495 61.585 62.100 -0.033 0.000 0.899 481 T CB 0.241 69.091 68.868 -0.030 0.000 1.077 481 T HN 0.359 nan 8.240 nan 0.000 0.552 482 E N 0.324 120.499 120.200 -0.041 0.000 2.291 482 E HA 0.453 4.802 4.350 -0.001 0.000 0.276 482 E C -0.260 176.304 176.600 -0.060 0.000 0.896 482 E CA -0.667 55.702 56.400 -0.051 0.000 0.774 482 E CB 2.229 31.893 29.700 -0.060 0.000 1.227 482 E HN -0.038 nan 8.360 nan 0.000 0.413 483 V N 4.127 124.005 119.914 -0.060 0.000 2.436 483 V HA 0.149 4.268 4.120 -0.001 0.000 0.240 483 V C 0.853 176.888 176.094 -0.099 0.000 1.040 483 V CA 0.506 62.770 62.300 -0.060 0.000 1.052 483 V CB -0.093 31.707 31.823 -0.038 0.000 0.707 483 V HN 0.595 nan 8.190 nan 0.000 0.469 484 L N 0.666 121.820 121.223 -0.116 0.000 2.325 484 L HA 0.515 4.854 4.340 -0.001 0.000 0.278 484 L C -0.011 176.704 176.870 -0.258 0.000 1.023 484 L CA -0.349 54.382 54.840 -0.182 0.000 0.811 484 L CB 1.727 43.720 42.059 -0.111 0.000 1.249 484 L HN 0.150 nan 8.230 nan 0.000 0.431 485 R N 2.000 122.197 120.500 -0.504 0.000 2.664 485 R HA 0.495 4.835 4.340 -0.001 0.000 0.286 485 R C -0.841 175.220 176.300 -0.399 0.000 0.967 485 R CA -0.937 54.844 56.100 -0.530 0.000 0.933 485 R CB 2.340 32.081 30.300 -0.932 0.000 1.146 485 R HN 0.522 nan 8.270 nan 0.000 0.468 486 K N 0.159 120.502 120.400 -0.095 0.000 2.087 486 K HA 0.292 4.611 4.320 -0.001 0.000 0.255 486 K C 0.444 177.214 176.600 0.284 0.000 0.988 486 K CA -0.566 55.779 56.287 0.096 0.000 0.915 486 K CB 1.171 33.726 32.500 0.091 0.000 1.043 486 K HN 0.684 nan 8.250 nan 0.000 0.457 487 G N 0.090 109.091 108.800 0.335 0.000 2.614 487 G HA2 0.055 4.014 3.960 -0.001 0.000 0.239 487 G HA3 0.055 4.014 3.960 -0.001 0.000 0.239 487 G C 1.088 176.099 174.900 0.186 0.000 1.240 487 G CA -0.632 44.637 45.100 0.282 0.000 0.842 487 G HN 0.335 nan 8.290 nan 0.000 0.584 488 V N 0.726 120.717 119.914 0.129 0.000 2.261 488 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 488 V C 2.868 179.022 176.094 0.099 0.000 1.047 488 V CA 2.133 64.476 62.300 0.072 0.000 1.015 488 V CB -0.809 31.015 31.823 0.001 0.000 0.642 488 V HN 0.875 nan 8.190 nan 0.000 0.446 489 C N 0.665 120.028 119.300 0.105 0.000 2.500 489 C HA -0.109 4.350 4.460 -0.001 0.000 0.279 489 C C 3.297 178.366 174.990 0.131 0.000 1.288 489 C CA 1.698 60.819 59.018 0.172 0.000 1.710 489 C CB -1.028 26.818 27.740 0.176 0.000 2.052 489 C HN 0.770 nan 8.230 nan 0.000 0.488 490 T N -1.535 113.053 114.554 0.057 0.000 2.867 490 T HA 0.038 4.387 4.350 -0.001 0.000 0.268 490 T C 1.909 176.673 174.700 0.108 0.000 1.057 490 T CA 1.709 63.790 62.100 -0.031 0.000 1.136 490 T CB -0.866 68.079 68.868 0.129 0.000 0.874 490 T HN 0.566 nan 8.240 nan 0.000 0.466 491 G N 0.038 108.928 108.800 0.149 0.000 2.418 491 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 491 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 491 G C 1.272 176.270 174.900 0.164 0.000 1.158 491 G CA 0.610 45.798 45.100 0.146 0.000 0.771 491 G HN 0.596 nan 8.290 nan 0.000 0.545 492 W N 1.333 122.623 121.300 -0.016 0.000 2.355 492 W HA 0.034 4.693 4.660 -0.001 0.000 0.309 492 W C 2.306 178.818 176.519 -0.010 0.000 1.206 492 W CA 1.168 58.496 57.345 -0.028 0.000 1.284 492 W CB -0.520 28.906 29.460 -0.057 0.000 1.145 492 W HN 0.123 nan 8.180 nan 0.000 0.502 493 L N 0.653 121.778 121.223 -0.163 0.000 2.042 493 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 493 L C 2.715 179.503 176.870 -0.136 0.000 1.076 493 L CA 1.566 56.201 54.840 -0.343 0.000 0.749 493 L CB -1.411 40.429 42.059 -0.364 0.000 0.893 493 L HN 0.108 nan 8.230 nan 0.000 0.432 494 A N -0.025 122.805 122.820 0.017 0.000 1.933 494 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 494 A C 2.256 179.823 177.584 -0.029 0.000 1.175 494 A CA 1.417 53.481 52.037 0.045 0.000 0.628 494 A CB -0.623 18.434 19.000 0.095 0.000 0.814 494 A HN 0.361 nan 8.150 nan 0.000 0.444 495 L N -0.775 120.420 121.223 -0.047 0.000 2.056 495 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 495 L C 2.576 179.384 176.870 -0.102 0.000 1.078 495 L CA 0.923 55.734 54.840 -0.048 0.000 0.749 495 L CB -0.481 41.577 42.059 -0.002 0.000 0.901 495 L HN 0.373 nan 8.230 nan 0.000 0.433 496 L N -0.138 120.951 121.223 -0.222 0.000 2.042 496 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 496 L C 2.337 179.113 176.870 -0.156 0.000 1.076 496 L CA 1.440 56.130 54.840 -0.249 0.000 0.749 496 L CB -0.383 41.387 42.059 -0.482 0.000 0.893 496 L HN 0.308 nan 8.230 nan 0.000 0.432 497 V N -4.387 115.444 119.914 -0.139 0.000 3.649 497 V HA 0.206 4.325 4.120 -0.001 0.000 0.275 497 V C 2.298 178.345 176.094 -0.079 0.000 1.281 497 V CA 0.765 63.002 62.300 -0.105 0.000 1.143 497 V CB -0.335 31.425 31.823 -0.105 0.000 0.892 497 V HN 0.245 nan 8.190 nan 0.000 0.441 498 A N 2.087 124.868 122.820 -0.066 0.000 1.986 498 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 498 A C 2.462 180.019 177.584 -0.045 0.000 1.171 498 A CA 2.527 54.535 52.037 -0.050 0.000 0.640 498 A CB -0.774 18.204 19.000 -0.036 0.000 0.811 498 A HN 1.052 nan 8.150 nan 0.000 0.451 499 S N -1.472 114.202 115.700 -0.044 0.000 2.548 499 S HA 0.134 4.603 4.470 -0.001 0.000 0.215 499 S C 1.294 175.870 174.600 -0.041 0.000 0.976 499 S CA 0.746 58.924 58.200 -0.035 0.000 0.908 499 S CB 0.076 63.261 63.200 -0.026 0.000 0.781 499 S HN 0.237 nan 8.310 nan 0.000 0.519 500 V N 0.796 120.678 119.914 -0.053 0.000 2.992 500 V HA 0.298 4.417 4.120 -0.001 0.000 0.250 500 V C 1.207 177.261 176.094 -0.067 0.000 1.090 500 V CA 0.184 62.449 62.300 -0.058 0.000 1.101 500 V CB -0.617 31.165 31.823 -0.069 0.000 0.743 500 V HN 0.386 nan 8.190 nan 0.000 0.468 518 P HA 0.494 nan 4.420 nan 0.000 0.272 518 P C -0.904 176.409 177.300 0.022 0.000 1.223 518 P CA 0.076 63.181 63.100 0.009 0.000 0.784 518 P CB 0.618 32.294 31.700 -0.040 0.000 0.923 519 K N 1.233 121.674 120.400 0.068 0.000 2.318 519 K HA 0.687 5.006 4.320 -0.001 0.000 0.249 519 K C -0.083 176.615 176.600 0.163 0.000 0.942 519 K CA -0.884 55.459 56.287 0.093 0.000 0.808 519 K CB 1.926 34.487 32.500 0.101 0.000 1.189 519 K HN 0.522 nan 8.250 nan 0.000 0.428 520 I N -2.363 118.308 120.570 0.168 0.000 2.828 520 I HA 0.495 4.664 4.170 -0.001 0.000 0.302 520 I C -0.747 175.512 176.117 0.238 0.000 1.101 520 I CA -0.718 60.762 61.300 0.300 0.000 1.031 520 I CB 2.437 40.598 38.000 0.269 0.000 1.231 520 I HN 0.268 nan 8.210 nan 0.000 0.427 521 S N 5.214 121.084 115.700 0.282 0.000 2.462 521 S HA 0.761 5.230 4.470 -0.001 0.000 0.294 521 S C -0.240 174.513 174.600 0.254 0.000 1.144 521 S CA -0.606 57.726 58.200 0.221 0.000 1.088 521 S CB 1.036 64.334 63.200 0.163 0.000 1.009 521 S HN 0.624 nan 8.310 nan 0.000 0.484 522 I N 0.051 120.775 120.570 0.257 0.000 3.042 522 I HA 0.922 5.091 4.170 -0.001 0.000 0.310 522 I C -1.306 175.101 176.117 0.484 0.000 1.117 522 I CA -1.485 59.971 61.300 0.260 0.000 1.003 522 I CB 2.106 40.145 38.000 0.066 0.000 1.228 522 I HN 0.608 nan 8.210 nan 0.000 0.443 523 F N 1.011 121.182 119.950 0.368 0.000 2.613 523 F HA 0.887 5.414 4.527 -0.001 0.000 0.310 523 F C -3.087 173.020 175.800 0.512 0.000 1.085 523 F CA -2.478 55.802 58.000 0.466 0.000 0.945 523 F CB 1.145 40.307 39.000 0.270 0.000 1.298 523 F HN 0.221 nan 8.300 nan 0.000 0.455 524 P HA 0.295 nan 4.420 nan 0.000 0.276 524 P C -1.240 176.268 177.300 0.346 0.000 1.244 524 P CA -0.430 62.947 63.100 0.461 0.000 0.801 524 P CB 1.046 32.893 31.700 0.244 0.000 1.006 525 R N 0.379 121.014 120.500 0.225 0.000 2.229 525 R HA 0.215 4.554 4.340 -0.001 0.000 0.328 525 R C 1.632 178.029 176.300 0.161 0.000 1.009 525 R CA -0.114 56.092 56.100 0.177 0.000 0.864 525 R CB 0.363 30.718 30.300 0.092 0.000 1.085 525 R HN 0.540 nan 8.270 nan 0.000 0.453 526 T N -0.685 113.964 114.554 0.158 0.000 2.620 526 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 526 T C 0.999 175.766 174.700 0.110 0.000 1.044 526 T CA 1.371 63.546 62.100 0.126 0.000 1.161 526 T CB -0.195 68.737 68.868 0.107 0.000 0.862 526 T HN 0.380 nan 8.240 nan 0.000 0.438 527 T N 3.265 117.880 114.554 0.102 0.000 2.771 527 T HA 0.483 4.832 4.350 -0.001 0.000 0.281 527 T C -0.538 174.222 174.700 0.100 0.000 0.982 527 T CA -0.733 61.425 62.100 0.097 0.000 0.978 527 T CB 0.747 69.660 68.868 0.075 0.000 0.930 527 T HN 0.307 nan 8.240 nan 0.000 0.447 528 N N 1.164 119.935 118.700 0.119 0.000 2.258 528 N HA 0.347 5.087 4.740 -0.001 0.000 0.299 528 N C 0.219 175.686 175.510 -0.072 0.000 1.047 528 N CA -0.474 52.615 53.050 0.065 0.000 0.814 528 N CB 2.264 40.851 38.487 0.166 0.000 1.413 528 N HN 0.642 nan 8.380 nan 0.000 0.478 529 S N 0.012 115.640 115.700 -0.119 0.000 2.787 529 S HA 0.174 4.643 4.470 -0.001 0.000 0.255 529 S C 0.116 174.702 174.600 -0.024 0.000 1.051 529 S CA -0.330 57.816 58.200 -0.091 0.000 1.124 529 S CB -0.169 63.068 63.200 0.061 0.000 1.104 529 S HN 0.396 nan 8.310 nan 0.000 0.623 530 F N 3.974 123.819 119.950 -0.174 0.000 2.640 530 F HA 0.450 4.976 4.527 -0.001 0.000 0.354 530 F C 0.162 176.136 175.800 0.291 0.000 1.213 530 F CA -0.594 57.506 58.000 0.168 0.000 1.314 530 F CB -0.675 38.442 39.000 0.196 0.000 1.679 530 F HN 0.253 nan 8.300 nan 0.000 0.622 531 H N 1.395 120.666 119.070 0.335 0.000 2.670 531 H HA 0.431 4.987 4.556 -0.001 0.000 0.361 531 H C -0.230 175.015 175.328 -0.138 0.000 1.169 531 H CA -1.464 54.643 56.048 0.098 0.000 1.198 531 H CB 1.617 31.421 29.762 0.070 0.000 1.700 531 H HN 0.114 nan 8.280 nan 0.000 0.542 532 L N 2.730 123.645 121.223 -0.512 0.000 2.529 532 L HA 0.011 4.350 4.340 -0.001 0.000 0.287 532 L C -1.954 174.841 176.870 -0.125 0.000 1.241 532 L CA -1.385 53.129 54.840 -0.543 0.000 0.857 532 L CB -0.082 41.610 42.059 -0.612 0.000 1.113 532 L HN 0.410 nan 8.230 nan 0.000 0.504 533 P HA 0.013 nan 4.420 nan 0.000 0.268 533 P C -0.156 177.108 177.300 -0.060 0.000 1.205 533 P CA -0.246 62.786 63.100 -0.112 0.000 0.771 533 P CB 0.488 31.979 31.700 -0.349 0.000 0.858 534 D N 0.184 120.579 120.400 -0.008 0.000 2.158 534 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 534 D C 0.504 176.797 176.300 -0.012 0.000 0.995 534 D CA 1.583 55.581 54.000 -0.004 0.000 0.846 534 D CB -0.362 40.447 40.800 0.015 0.000 0.941 534 D HN 0.430 nan 8.370 nan 0.000 0.456 535 D N 0.465 120.849 120.400 -0.027 0.000 2.365 535 D HA 0.049 4.688 4.640 -0.001 0.000 0.237 535 D C -1.634 174.642 176.300 -0.040 0.000 1.190 535 D CA -2.048 51.930 54.000 -0.036 0.000 0.867 535 D CB 1.428 42.208 40.800 -0.033 0.000 1.050 535 D HN -0.008 nan 8.370 nan 0.000 0.491 536 P HA -0.107 nan 4.420 nan 0.000 0.230 536 P C 0.927 178.235 177.300 0.014 0.000 1.158 536 P CA 0.479 63.607 63.100 0.046 0.000 0.769 536 P CB 0.149 31.919 31.700 0.117 0.000 0.807 537 S N -1.211 114.450 115.700 -0.066 0.000 2.489 537 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 537 S C 1.098 175.695 174.600 -0.005 0.000 0.995 537 S CA -0.058 58.109 58.200 -0.055 0.000 0.934 537 S CB -0.733 62.416 63.200 -0.085 0.000 0.771 537 S HN -0.102 nan 8.310 nan 0.000 0.522 538 I N 4.561 125.120 120.570 -0.019 0.000 2.471 538 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 538 I C -2.169 173.956 176.117 0.013 0.000 1.079 538 I CA -2.889 58.398 61.300 -0.022 0.000 1.398 538 I CB -0.069 37.865 38.000 -0.110 0.000 1.403 538 I HN 0.134 nan 8.210 nan 0.000 0.530 539 P HA 0.401 nan 4.420 nan 0.000 0.274 539 P C -0.654 176.724 177.300 0.131 0.000 1.231 539 P CA -0.237 62.932 63.100 0.115 0.000 0.790 539 P CB 1.269 33.053 31.700 0.141 0.000 0.951 540 I N -1.557 119.126 120.570 0.188 0.000 2.865 540 I HA 0.634 4.803 4.170 -0.001 0.000 0.302 540 I C -1.121 175.152 176.117 0.260 0.000 1.140 540 I CA -1.515 59.932 61.300 0.244 0.000 1.021 540 I CB 2.373 40.560 38.000 0.311 0.000 1.233 540 I HN 0.086 nan 8.210 nan 0.000 0.427 541 I N 4.350 125.070 120.570 0.250 0.000 2.466 541 I HA 0.480 4.650 4.170 -0.001 0.000 0.289 541 I C -0.770 175.458 176.117 0.184 0.000 1.026 541 I CA -0.520 60.906 61.300 0.209 0.000 1.078 541 I CB 2.090 40.132 38.000 0.070 0.000 1.249 541 I HN 0.499 nan 8.210 nan 0.000 0.429 542 M N 6.378 125.992 119.600 0.024 0.000 2.243 542 M HA 0.546 5.025 4.480 -0.001 0.000 0.324 542 M C -1.197 174.944 176.300 -0.265 0.000 1.031 542 M CA -0.809 54.188 55.300 -0.505 0.000 0.949 542 M CB 2.420 34.275 32.600 -1.242 0.000 1.615 542 M HN 0.176 nan 8.290 nan 0.000 0.430 543 V N 2.081 121.935 119.914 -0.100 0.000 2.407 543 V HA 0.799 4.918 4.120 -0.001 0.000 0.291 543 V C 0.108 176.395 176.094 0.322 0.000 1.018 543 V CA -0.552 61.834 62.300 0.144 0.000 0.842 543 V CB 1.666 33.546 31.823 0.095 0.000 0.996 543 V HN 1.033 nan 8.190 nan 0.000 0.426 544 G N 6.112 115.131 108.800 0.364 0.000 3.317 544 G HA2 0.522 4.481 3.960 -0.001 0.000 0.308 544 G HA3 0.522 4.481 3.960 -0.001 0.000 0.308 544 G C -3.138 171.965 174.900 0.338 0.000 1.535 544 G CA -1.011 44.359 45.100 0.451 0.000 0.788 544 G HN 0.476 nan 8.290 nan 0.000 0.478 545 P HA 0.383 nan 4.420 nan 0.000 0.275 545 P C 1.226 178.544 177.300 0.031 0.000 1.228 545 P CA 1.136 64.192 63.100 -0.073 0.000 0.786 545 P CB 1.615 33.238 31.700 -0.128 0.000 0.927 546 G N 2.913 111.713 108.800 0.001 0.000 2.614 546 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.303 546 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.303 546 G C 1.105 176.253 174.900 0.414 0.000 1.270 546 G CA 1.293 46.533 45.100 0.235 0.000 0.988 546 G HN 0.672 nan 8.290 nan 0.000 0.551 547 T N -0.856 113.898 114.554 0.334 0.000 3.051 547 T HA 0.237 4.586 4.350 -0.001 0.000 0.269 547 T C 2.425 177.347 174.700 0.370 0.000 1.127 547 T CA 1.467 63.820 62.100 0.422 0.000 1.107 547 T CB -0.450 68.720 68.868 0.504 0.000 0.898 547 T HN 1.768 nan 8.240 nan 0.000 0.517 548 G N 1.450 110.288 108.800 0.062 0.000 2.516 548 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.221 548 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.221 548 G C 1.299 176.234 174.900 0.058 0.000 1.107 548 G CA 0.491 45.457 45.100 -0.223 0.000 0.747 548 G HN 0.614 nan 8.290 nan 0.000 0.567 549 I N 0.582 121.338 120.570 0.309 0.000 2.614 549 I HA -0.065 4.104 4.170 -0.001 0.000 0.258 549 I C 2.948 179.120 176.117 0.093 0.000 1.189 549 I CA 0.852 62.362 61.300 0.350 0.000 1.462 549 I CB -0.029 38.169 38.000 0.329 0.000 1.092 549 I HN 0.249 nan 8.210 nan 0.000 0.442 550 A N 2.382 125.284 122.820 0.136 0.000 1.869 550 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 550 A C 0.040 177.591 177.584 -0.056 0.000 1.203 550 A CA 2.307 54.419 52.037 0.125 0.000 0.638 550 A CB -2.256 16.956 19.000 0.353 0.000 0.831 550 A HN 0.397 nan 8.150 nan 0.000 0.450 551 P HA -0.127 nan 4.420 nan 0.000 0.220 551 P C 0.964 177.925 177.300 -0.565 0.000 1.148 551 P CA 1.009 63.901 63.100 -0.346 0.000 0.803 551 P CB -0.256 31.181 31.700 -0.439 0.000 0.782 552 F N -0.152 119.586 119.950 -0.354 0.000 2.367 552 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 552 F C 2.496 178.151 175.800 -0.242 0.000 1.094 552 F CA 0.161 57.910 58.000 -0.419 0.000 1.409 552 F CB -1.339 37.513 39.000 -0.248 0.000 1.064 552 F HN -0.200 nan 8.300 nan 0.000 0.528 553 I N 0.362 120.871 120.570 -0.102 0.000 2.163 553 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 553 I C 2.738 178.808 176.117 -0.079 0.000 1.085 553 I CA 1.621 62.814 61.300 -0.179 0.000 1.347 553 I CB -2.005 35.712 38.000 -0.471 0.000 1.044 553 I HN 0.188 nan 8.210 nan 0.000 0.408 554 G N 0.836 109.644 108.800 0.014 0.000 2.446 554 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 554 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 554 G C 1.564 176.604 174.900 0.233 0.000 1.168 554 G CA 0.414 45.605 45.100 0.152 0.000 0.771 554 G HN 0.156 nan 8.290 nan 0.000 0.551 555 F N 0.859 120.803 119.950 -0.010 0.000 2.095 555 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 555 F C 2.716 178.433 175.800 -0.138 0.000 1.104 555 F CA 0.499 58.474 58.000 -0.042 0.000 1.232 555 F CB -0.966 38.017 39.000 -0.027 0.000 0.987 555 F HN 0.041 nan 8.300 nan 0.000 0.475 556 L N -0.818 120.334 121.223 -0.118 0.000 2.093 556 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 556 L C 2.435 178.953 176.870 -0.588 0.000 1.085 556 L CA 1.104 55.579 54.840 -0.609 0.000 0.755 556 L CB -0.710 40.567 42.059 -1.303 0.000 0.904 556 L HN 0.163 nan 8.230 nan 0.000 0.435 557 Q N -1.043 118.541 119.800 -0.359 0.000 2.084 557 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 557 Q C 2.110 178.130 176.000 0.033 0.000 0.978 557 Q CA 1.745 57.411 55.803 -0.229 0.000 0.844 557 Q CB -0.196 28.255 28.738 -0.479 0.000 0.898 557 Q HN 0.498 nan 8.270 nan 0.000 0.426 558 H N 0.471 119.518 119.070 -0.039 0.000 2.321 558 H HA -0.005 4.550 4.556 -0.001 0.000 0.300 558 H C 1.992 177.288 175.328 -0.052 0.000 1.087 558 H CA 1.399 57.442 56.048 -0.009 0.000 1.319 558 H CB 0.332 30.087 29.762 -0.012 0.000 1.379 558 H HN -0.029 nan 8.280 nan 0.000 0.501 559 R N 0.440 120.921 120.500 -0.032 0.000 2.092 559 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 559 R C 2.287 178.453 176.300 -0.224 0.000 1.119 559 R CA 1.285 57.291 56.100 -0.158 0.000 0.970 559 R CB -0.373 29.835 30.300 -0.153 0.000 0.864 559 R HN 0.604 nan 8.270 nan 0.000 0.440 560 E N 0.875 121.006 120.200 -0.115 0.000 2.058 560 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 560 E C 1.582 178.150 176.600 -0.053 0.000 0.997 560 E CA 1.277 57.665 56.400 -0.020 0.000 0.801 560 E CB 0.217 30.062 29.700 0.242 0.000 0.746 560 E HN 0.015 nan 8.360 nan 0.000 0.450 561 K N 0.508 120.890 120.400 -0.031 0.000 2.026 561 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 561 K C 2.361 178.856 176.600 -0.175 0.000 1.048 561 K CA 0.900 57.128 56.287 -0.098 0.000 0.929 561 K CB -0.615 31.831 32.500 -0.090 0.000 0.713 561 K HN 0.290 nan 8.250 nan 0.000 0.439 562 L N 1.304 122.391 121.223 -0.226 0.000 2.013 562 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 562 L C 2.674 179.437 176.870 -0.178 0.000 1.073 562 L CA 1.590 56.333 54.840 -0.162 0.000 0.753 562 L CB -0.540 41.460 42.059 -0.099 0.000 0.890 562 L HN 0.311 nan 8.230 nan 0.000 0.432 563 Q N -0.382 119.160 119.800 -0.431 0.000 2.119 563 Q HA -0.215 4.125 4.340 -0.001 0.000 0.201 563 Q C 2.117 178.034 176.000 -0.139 0.000 0.972 563 Q CA 1.318 56.845 55.803 -0.460 0.000 0.847 563 Q CB -0.086 28.297 28.738 -0.590 0.000 0.903 563 Q HN 0.548 nan 8.270 nan 0.000 0.433 564 E N 0.740 120.861 120.200 -0.133 0.000 2.118 564 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 564 E C 2.051 178.584 176.600 -0.112 0.000 0.992 564 E CA 1.014 57.358 56.400 -0.092 0.000 0.804 564 E CB 0.040 29.682 29.700 -0.097 0.000 0.741 564 E HN 0.383 nan 8.360 nan 0.000 0.458 565 Q N -0.483 119.206 119.800 -0.186 0.000 2.079 565 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 565 Q C 0.206 175.940 176.000 -0.443 0.000 0.974 565 Q CA 1.084 56.666 55.803 -0.369 0.000 0.840 565 Q CB 0.110 28.535 28.738 -0.522 0.000 0.898 565 Q HN 0.408 nan 8.270 nan 0.000 0.430 566 H N -0.437 118.694 119.070 0.103 0.000 2.569 566 H HA 0.277 4.832 4.556 -0.001 0.000 0.247 566 H C -2.422 173.029 175.328 0.204 0.000 1.346 566 H CA -2.218 53.917 56.048 0.146 0.000 1.502 566 H CB 0.803 30.668 29.762 0.173 0.000 1.512 566 H HN 0.113 nan 8.280 nan 0.000 0.502 567 P HA 0.143 nan 4.420 nan 0.000 0.272 567 P C 1.000 178.405 177.300 0.174 0.000 1.240 567 P CA 1.050 64.254 63.100 0.172 0.000 0.791 567 P CB 0.458 32.212 31.700 0.090 0.000 0.978 568 D N -2.150 118.338 120.400 0.147 0.000 2.978 568 D HA -0.150 4.489 4.640 -0.001 0.000 0.205 568 D C 0.804 177.145 176.300 0.068 0.000 1.093 568 D CA 1.199 55.255 54.000 0.094 0.000 1.006 568 D CB -2.085 38.750 40.800 0.058 0.000 1.116 568 D HN 0.827 nan 8.370 nan 0.000 0.419 569 G N -0.781 108.095 108.800 0.127 0.000 2.594 569 G HA2 0.405 4.365 3.960 -0.001 0.000 0.243 569 G HA3 0.405 4.365 3.960 -0.001 0.000 0.243 569 G C 0.174 174.916 174.900 -0.264 0.000 1.229 569 G CA 0.500 45.515 45.100 -0.141 0.000 0.843 569 G HN 0.662 nan 8.290 nan 0.000 0.578 570 N N 0.195 118.631 118.700 -0.439 0.000 2.482 570 N HA 0.251 4.991 4.740 -0.001 0.000 0.242 570 N C -1.387 173.846 175.510 -0.461 0.000 1.100 570 N CA -0.422 52.449 53.050 -0.298 0.000 0.946 570 N CB -0.195 38.170 38.487 -0.203 0.000 1.227 570 N HN 0.175 nan 8.380 nan 0.000 0.508 571 F N 0.936 120.887 119.950 0.001 0.000 2.444 571 F HA 0.486 5.013 4.527 -0.001 0.000 0.342 571 F C 1.416 177.217 175.800 0.002 0.000 1.121 571 F CA -0.868 57.132 58.000 -0.001 0.000 0.997 571 F CB 1.538 40.537 39.000 -0.002 0.000 1.130 571 F HN 0.342 nan 8.300 nan 0.000 0.454 572 G N 1.451 110.353 108.800 0.171 0.000 2.544 572 G HA2 0.415 4.374 3.960 -0.001 0.000 0.242 572 G HA3 0.415 4.374 3.960 -0.001 0.000 0.242 572 G C -0.132 174.846 174.900 0.130 0.000 1.247 572 G CA -0.393 44.779 45.100 0.119 0.000 0.840 572 G HN 0.938 nan 8.290 nan 0.000 0.578 573 A N 1.253 124.154 122.820 0.135 0.000 2.507 573 A HA 0.500 4.819 4.320 -0.001 0.000 0.235 573 A C 0.441 178.124 177.584 0.166 0.000 1.070 573 A CA 0.417 52.538 52.037 0.139 0.000 0.768 573 A CB 0.116 19.257 19.000 0.235 0.000 1.011 573 A HN 0.637 nan 8.150 nan 0.000 0.502 574 M N 1.125 120.781 119.600 0.095 0.000 2.151 574 M HA 0.306 4.785 4.480 -0.001 0.000 0.290 574 M C -1.807 174.537 176.300 0.073 0.000 0.965 574 M CA 0.231 55.592 55.300 0.102 0.000 0.930 574 M CB 1.641 34.238 32.600 -0.004 0.000 1.560 574 M HN 0.769 nan 8.290 nan 0.000 0.438 575 W N 3.790 125.074 121.300 -0.026 0.000 2.520 575 W HA 0.671 5.331 4.660 -0.001 0.000 0.323 575 W C -1.086 175.338 176.519 -0.158 0.000 1.062 575 W CA -0.502 56.787 57.345 -0.094 0.000 1.215 575 W CB 1.324 30.751 29.460 -0.056 0.000 1.340 575 W HN 0.402 nan 8.180 nan 0.000 0.516 576 L N 4.007 125.207 121.223 -0.039 0.000 2.381 576 L HA 0.615 4.954 4.340 -0.001 0.000 0.274 576 L C -1.659 175.118 176.870 -0.155 0.000 0.988 576 L CA -0.930 53.873 54.840 -0.062 0.000 0.824 576 L CB 0.530 42.569 42.059 -0.034 0.000 1.263 576 L HN 0.243 nan 8.230 nan 0.000 0.410 577 F N 6.059 126.063 119.950 0.089 0.000 2.361 577 F HA 0.452 4.978 4.527 -0.001 0.000 0.364 577 F C -0.379 175.507 175.800 0.143 0.000 1.120 577 F CA -0.237 57.821 58.000 0.096 0.000 1.102 577 F CB 1.093 40.124 39.000 0.052 0.000 1.183 577 F HN 0.378 nan 8.300 nan 0.000 0.476 578 F N 2.286 122.295 119.950 0.098 0.000 2.492 578 F HA 0.864 5.390 4.527 -0.001 0.000 0.327 578 F C -0.148 175.635 175.800 -0.030 0.000 1.079 578 F CA -1.132 56.903 58.000 0.059 0.000 0.967 578 F CB 1.800 40.834 39.000 0.056 0.000 1.169 578 F HN 0.437 nan 8.300 nan 0.000 0.472 579 G N 2.482 110.654 108.800 -1.047 0.000 2.638 579 G HA2 0.632 4.591 3.960 -0.001 0.000 0.302 579 G HA3 0.632 4.591 3.960 -0.001 0.000 0.302 579 G C -1.624 172.651 174.900 -1.041 0.000 1.365 579 G CA -0.476 44.142 45.100 -0.802 0.000 0.987 579 G HN 1.189 nan 8.290 nan 0.000 0.495 580 C N 0.311 119.252 119.300 -0.599 0.000 3.335 580 C HA 0.685 5.144 4.460 -0.001 0.000 0.356 580 C C 1.291 176.266 174.990 -0.026 0.000 1.570 580 C CA -0.912 57.973 59.018 -0.222 0.000 1.271 580 C CB 1.222 28.961 27.740 -0.002 0.000 1.873 580 C HN 0.832 nan 8.230 nan 0.000 0.439 581 R N -0.191 120.323 120.500 0.022 0.000 2.080 581 R HA 0.193 4.533 4.340 -0.001 0.000 0.222 581 R C 0.163 176.298 176.300 -0.275 0.000 1.107 581 R CA 0.953 56.974 56.100 -0.132 0.000 0.980 581 R CB -0.106 30.106 30.300 -0.146 0.000 0.879 581 R HN 0.687 nan 8.270 nan 0.000 0.439 582 H N -0.536 118.647 119.070 0.187 0.000 2.877 582 H HA 0.128 4.684 4.556 -0.001 0.000 0.347 582 H C -0.173 175.182 175.328 0.044 0.000 1.042 582 H CA -0.586 55.512 56.048 0.083 0.000 1.276 582 H CB 2.131 31.922 29.762 0.048 0.000 1.681 582 H HN -0.071 nan 8.280 nan 0.000 0.521 583 K N 1.487 121.745 120.400 -0.237 0.000 2.103 583 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 583 K C -0.043 176.600 176.600 0.073 0.000 1.048 583 K CA 1.526 57.603 56.287 -0.350 0.000 0.930 583 K CB 0.306 32.275 32.500 -0.885 0.000 0.716 583 K HN 0.409 nan 8.250 nan 0.000 0.444 584 D N -0.446 119.976 120.400 0.038 0.000 2.342 584 D HA 0.052 4.691 4.640 -0.001 0.000 0.221 584 D C 1.081 177.421 176.300 0.066 0.000 1.101 584 D CA 0.264 54.289 54.000 0.042 0.000 0.837 584 D CB 0.510 41.301 40.800 -0.015 0.000 0.938 584 D HN 0.263 nan 8.370 nan 0.000 0.508 585 R N 0.049 120.635 120.500 0.143 0.000 2.437 585 R HA 0.047 4.386 4.340 -0.001 0.000 0.184 585 R C 0.059 176.460 176.300 0.169 0.000 0.850 585 R CA 0.321 56.497 56.100 0.128 0.000 1.073 585 R CB 0.566 30.941 30.300 0.126 0.000 1.336 585 R HN -0.015 nan 8.270 nan 0.000 0.640 586 D N -0.366 120.188 120.400 0.257 0.000 2.740 586 D HA -0.049 4.590 4.640 -0.001 0.000 0.301 586 D C -0.572 175.995 176.300 0.444 0.000 1.408 586 D CA -0.475 53.691 54.000 0.276 0.000 0.808 586 D CB -0.663 40.278 40.800 0.236 0.000 1.128 586 D HN 0.206 nan 8.370 nan 0.000 0.465 587 Y N 2.204 122.692 120.300 0.313 0.000 2.568 587 Y HA 0.248 4.798 4.550 -0.001 0.000 0.338 587 Y C 0.102 176.149 175.900 0.244 0.000 1.245 587 Y CA -0.921 57.447 58.100 0.446 0.000 1.667 587 Y CB 0.064 38.766 38.460 0.403 0.000 1.568 587 Y HN -0.096 nan 8.280 nan 0.000 0.471 588 L N 5.700 127.227 121.223 0.507 0.000 2.525 588 L HA -0.086 4.253 4.340 -0.001 0.000 0.278 588 L C 0.278 177.206 176.870 0.098 0.000 1.218 588 L CA 0.146 55.061 54.840 0.126 0.000 0.878 588 L CB -0.139 42.030 42.059 0.184 0.000 1.127 588 L HN 0.731 nan 8.230 nan 0.000 0.492 589 F N 0.223 120.152 119.950 -0.036 0.000 3.084 589 F HA -0.283 4.243 4.527 -0.002 0.000 0.286 589 F C 1.859 177.584 175.800 -0.125 0.000 0.855 589 F CA 1.071 59.029 58.000 -0.069 0.000 1.091 589 F CB -1.371 37.605 39.000 -0.040 0.000 1.177 589 F HN 0.594 nan 8.300 nan 0.000 0.542 590 R N 0.810 121.225 120.500 -0.141 0.000 2.094 590 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 590 R C 2.236 178.424 176.300 -0.186 0.000 1.137 590 R CA 2.476 58.312 56.100 -0.439 0.000 0.943 590 R CB -0.116 29.683 30.300 -0.836 0.000 0.850 590 R HN 0.263 nan 8.270 nan 0.000 0.433 591 K N 0.168 120.495 120.400 -0.123 0.000 2.057 591 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 591 K C 1.988 178.565 176.600 -0.039 0.000 1.050 591 K CA 1.699 57.945 56.287 -0.069 0.000 0.935 591 K CB -0.434 32.029 32.500 -0.063 0.000 0.715 591 K HN 0.532 nan 8.250 nan 0.000 0.439 592 E N 0.391 120.576 120.200 -0.025 0.000 2.072 592 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 592 E C 2.049 178.541 176.600 -0.179 0.000 0.985 592 E CA 1.032 57.345 56.400 -0.144 0.000 0.801 592 E CB -0.110 29.559 29.700 -0.051 0.000 0.750 592 E HN 0.304 nan 8.360 nan 0.000 0.452 593 L N 0.438 121.694 121.223 0.054 0.000 2.046 593 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 593 L C 2.877 179.821 176.870 0.123 0.000 1.077 593 L CA 1.336 56.286 54.840 0.183 0.000 0.747 593 L CB -0.466 41.704 42.059 0.185 0.000 0.896 593 L HN 0.149 nan 8.230 nan 0.000 0.432 594 R N -0.434 120.101 120.500 0.059 0.000 2.081 594 R HA -0.257 4.082 4.340 -0.001 0.000 0.235 594 R C 2.424 178.760 176.300 0.060 0.000 1.131 594 R CA 2.002 58.132 56.100 0.050 0.000 0.960 594 R CB -0.345 29.969 30.300 0.023 0.000 0.856 594 R HN 0.425 nan 8.270 nan 0.000 0.436 595 H N -0.344 118.691 119.070 -0.058 0.000 2.319 595 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 595 H C 1.580 176.958 175.328 0.083 0.000 1.092 595 H CA 2.421 58.455 56.048 -0.024 0.000 1.302 595 H CB -0.352 29.288 29.762 -0.203 0.000 1.373 595 H HN 0.176 nan 8.280 nan 0.000 0.497 596 F N 0.350 120.286 119.950 -0.023 0.000 2.126 596 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 596 F C 2.510 178.246 175.800 -0.106 0.000 1.096 596 F CA 1.110 59.049 58.000 -0.103 0.000 1.255 596 F CB -0.876 38.110 39.000 -0.023 0.000 0.997 596 F HN 0.192 nan 8.300 nan 0.000 0.479 597 L N -0.278 121.007 121.223 0.103 0.000 2.056 597 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 597 L C 2.562 179.400 176.870 -0.054 0.000 1.078 597 L CA 1.404 56.241 54.840 -0.004 0.000 0.749 597 L CB -0.639 41.413 42.059 -0.011 0.000 0.901 597 L HN 0.073 nan 8.230 nan 0.000 0.433 598 K N -0.139 120.224 120.400 -0.062 0.000 2.063 598 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 598 K C 1.628 178.069 176.600 -0.265 0.000 1.048 598 K CA 1.682 57.873 56.287 -0.160 0.000 0.928 598 K CB -0.071 32.325 32.500 -0.173 0.000 0.713 598 K HN 0.397 nan 8.250 nan 0.000 0.442 599 H N -1.317 117.653 119.070 -0.168 0.000 2.533 599 H HA 0.175 4.730 4.556 -0.001 0.000 0.271 599 H C 0.786 176.049 175.328 -0.108 0.000 1.000 599 H CA 0.684 56.641 56.048 -0.151 0.000 1.149 599 H CB 0.665 30.285 29.762 -0.237 0.000 1.375 599 H HN 0.564 nan 8.280 nan 0.000 0.582 600 G N 0.404 109.184 108.800 -0.034 0.000 2.160 600 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.251 600 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.251 600 G C 0.855 175.716 174.900 -0.065 0.000 1.008 600 G CA 0.787 45.849 45.100 -0.063 0.000 0.724 600 G HN 0.439 nan 8.290 nan 0.000 0.514 601 I N -0.940 119.606 120.570 -0.040 0.000 2.385 601 I HA 0.250 4.420 4.170 -0.001 0.000 0.244 601 I C 1.365 177.410 176.117 -0.120 0.000 1.089 601 I CA 0.181 61.429 61.300 -0.087 0.000 1.410 601 I CB -0.054 37.915 38.000 -0.052 0.000 1.117 601 I HN 0.234 nan 8.210 nan 0.000 0.429 602 L N 0.713 121.883 121.223 -0.088 0.000 2.313 602 L HA 0.190 4.529 4.340 -0.001 0.000 0.282 602 L C 1.026 177.777 176.870 -0.198 0.000 1.092 602 L CA 0.771 55.537 54.840 -0.122 0.000 0.831 602 L CB 0.706 42.741 42.059 -0.041 0.000 1.159 602 L HN 0.090 nan 8.230 nan 0.000 0.442 603 T N 3.899 118.278 114.554 -0.293 0.000 2.852 603 T HA 0.112 4.461 4.350 -0.001 0.000 0.256 603 T C 0.206 174.361 174.700 -0.909 0.000 1.038 603 T CA 1.020 62.806 62.100 -0.522 0.000 1.141 603 T CB -0.164 68.421 68.868 -0.471 0.000 0.869 603 T HN 0.500 nan 8.240 nan 0.000 0.439 604 H N -0.474 118.226 119.070 -0.617 0.000 2.806 604 H HA 0.602 5.158 4.556 -0.001 0.000 0.367 604 H C -1.449 173.574 175.328 -0.508 0.000 1.136 604 H CA -1.073 54.525 56.048 -0.749 0.000 1.178 604 H CB 2.131 30.930 29.762 -1.606 0.000 1.718 604 H HN 0.056 nan 8.280 nan 0.000 0.540 605 L N 2.999 124.082 121.223 -0.233 0.000 2.381 605 L HA 0.419 4.758 4.340 -0.001 0.000 0.274 605 L C -1.216 175.561 176.870 -0.155 0.000 0.988 605 L CA -0.550 54.199 54.840 -0.152 0.000 0.824 605 L CB 1.150 43.198 42.059 -0.018 0.000 1.263 605 L HN 0.327 nan 8.230 nan 0.000 0.410 606 K N 5.326 125.600 120.400 -0.210 0.000 2.502 606 K HA 0.597 4.916 4.320 -0.001 0.000 0.254 606 K C -1.419 175.163 176.600 -0.030 0.000 0.947 606 K CA -0.533 55.679 56.287 -0.126 0.000 0.834 606 K CB 2.264 34.654 32.500 -0.184 0.000 1.112 606 K HN 0.424 nan 8.250 nan 0.000 0.427 607 V N 1.959 121.826 119.914 -0.078 0.000 2.459 607 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 607 V C 0.086 175.870 176.094 -0.517 0.000 1.029 607 V CA -0.796 61.341 62.300 -0.272 0.000 0.874 607 V CB 1.778 33.367 31.823 -0.390 0.000 0.985 607 V HN 0.835 nan 8.190 nan 0.000 0.438 608 S N 3.667 119.024 115.700 -0.571 0.000 2.501 608 S HA 0.833 5.303 4.470 -0.001 0.000 0.301 608 S C -1.117 173.021 174.600 -0.770 0.000 1.096 608 S CA -0.573 57.310 58.200 -0.528 0.000 1.063 608 S CB 1.352 64.435 63.200 -0.195 0.000 1.042 608 S HN 0.335 nan 8.310 nan 0.000 0.494 609 F N 1.696 121.593 119.950 -0.089 0.000 2.445 609 F HA 0.402 4.928 4.527 -0.001 0.000 0.348 609 F C 1.462 177.183 175.800 -0.131 0.000 1.125 609 F CA -1.103 56.831 58.000 -0.109 0.000 0.983 609 F CB 1.722 40.685 39.000 -0.063 0.000 1.198 609 F HN 0.793 nan 8.300 nan 0.000 0.436 610 S N 1.831 117.524 115.700 -0.011 0.000 2.489 610 S HA 0.037 4.506 4.470 -0.001 0.000 0.228 610 S C 1.273 175.797 174.600 -0.127 0.000 0.995 610 S CA 0.403 58.536 58.200 -0.113 0.000 0.934 610 S CB -0.071 63.111 63.200 -0.031 0.000 0.771 610 S HN 0.698 nan 8.310 nan 0.000 0.522 611 R N 0.529 120.928 120.500 -0.169 0.000 2.535 611 R HA 0.332 4.671 4.340 -0.001 0.000 0.323 611 R C -1.052 175.211 176.300 -0.062 0.000 0.979 611 R CA -0.298 55.690 56.100 -0.187 0.000 1.120 611 R CB 0.340 30.428 30.300 -0.354 0.000 1.306 611 R HN 0.294 nan 8.270 nan 0.000 0.540 612 D N 1.294 121.695 120.400 0.002 0.000 2.264 612 D HA 0.291 4.931 4.640 -0.001 0.000 0.249 612 D C 0.009 176.344 176.300 0.059 0.000 1.070 612 D CA -0.008 54.044 54.000 0.088 0.000 0.912 612 D CB 1.439 42.272 40.800 0.055 0.000 1.193 612 D HN 0.116 nan 8.370 nan 0.000 0.427 613 A N 2.576 125.429 122.820 0.055 0.000 2.332 613 A HA 0.509 4.829 4.320 -0.001 0.000 0.258 613 A C -1.542 176.062 177.584 0.034 0.000 1.087 613 A CA -0.785 51.274 52.037 0.036 0.000 0.802 613 A CB -0.418 18.601 19.000 0.031 0.000 1.042 613 A HN 0.494 nan 8.150 nan 0.000 0.489 622 A N 1.096 123.924 122.820 0.014 0.000 2.545 622 A HA 0.155 4.474 4.320 -0.001 0.000 0.253 622 A C 1.293 178.842 177.584 -0.058 0.000 1.074 622 A CA 0.654 52.684 52.037 -0.011 0.000 0.760 622 A CB 0.124 19.137 19.000 0.022 0.000 1.005 622 A HN 0.641 nan 8.150 nan 0.000 0.506 623 K N 1.672 121.999 120.400 -0.122 0.000 2.067 623 K HA 0.034 4.354 4.320 -0.001 0.000 0.203 623 K C -0.529 175.933 176.600 -0.230 0.000 1.048 623 K CA 0.947 57.079 56.287 -0.260 0.000 0.954 623 K CB -0.027 32.191 32.500 -0.469 0.000 0.737 623 K HN 0.724 nan 8.250 nan 0.000 0.444 624 Y N -0.924 119.336 120.300 -0.066 0.000 2.633 624 Y HA 0.096 4.645 4.550 -0.001 0.000 0.339 624 Y C 1.169 177.025 175.900 -0.073 0.000 1.045 624 Y CA -1.622 56.427 58.100 -0.084 0.000 1.098 624 Y CB 1.288 39.709 38.460 -0.065 0.000 1.296 624 Y HN -0.196 nan 8.280 nan 0.000 0.494 625 V N -0.859 119.115 119.914 0.100 0.000 2.392 625 V HA -0.270 3.850 4.120 -0.001 0.000 0.249 625 V C 1.754 177.833 176.094 -0.026 0.000 1.059 625 V CA 2.177 64.505 62.300 0.047 0.000 1.051 625 V CB -0.726 31.112 31.823 0.025 0.000 0.658 625 V HN 0.907 nan 8.190 nan 0.000 0.455 626 Q N 0.450 120.235 119.800 -0.025 0.000 2.224 626 Q HA -0.228 4.111 4.340 -0.001 0.000 0.203 626 Q C 1.692 177.662 176.000 -0.050 0.000 0.970 626 Q CA 1.996 57.751 55.803 -0.080 0.000 0.865 626 Q CB -0.843 27.869 28.738 -0.043 0.000 0.922 626 Q HN 0.656 nan 8.270 nan 0.000 0.445 627 D N 1.698 122.109 120.400 0.019 0.000 2.097 627 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 627 D C 1.516 177.842 176.300 0.045 0.000 0.989 627 D CA 1.317 55.329 54.000 0.021 0.000 0.827 627 D CB -0.374 40.440 40.800 0.023 0.000 0.966 627 D HN 0.488 nan 8.370 nan 0.000 0.456 628 N N 0.195 118.959 118.700 0.108 0.000 2.188 628 N HA -0.039 4.700 4.740 -0.001 0.000 0.184 628 N C 2.067 177.754 175.510 0.294 0.000 1.018 628 N CA 0.275 53.496 53.050 0.286 0.000 0.858 628 N CB 0.080 38.833 38.487 0.444 0.000 0.989 628 N HN 0.114 nan 8.380 nan 0.000 0.426 629 I N 1.319 121.797 120.570 -0.154 0.000 2.208 629 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 629 I C 2.280 178.305 176.117 -0.154 0.000 1.097 629 I CA 1.211 62.221 61.300 -0.484 0.000 1.363 629 I CB -0.283 37.293 38.000 -0.706 0.000 1.051 629 I HN 0.243 nan 8.210 nan 0.000 0.413 630 Q N 0.439 120.178 119.800 -0.102 0.000 2.124 630 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 630 Q C 2.395 178.361 176.000 -0.057 0.000 0.977 630 Q CA 1.311 57.068 55.803 -0.076 0.000 0.850 630 Q CB -0.190 28.511 28.738 -0.063 0.000 0.901 630 Q HN 0.564 nan 8.270 nan 0.000 0.429 631 L N -0.363 120.840 121.223 -0.034 0.000 2.265 631 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 631 L C 0.750 177.405 176.870 -0.357 0.000 1.117 631 L CA 1.025 55.769 54.840 -0.161 0.000 0.782 631 L CB -0.170 41.797 42.059 -0.154 0.000 0.914 631 L HN 0.266 nan 8.230 nan 0.000 0.441 632 H N -1.644 117.460 119.070 0.057 0.000 2.467 632 H HA 0.192 4.747 4.556 -0.001 0.000 0.275 632 H C 1.704 176.986 175.328 -0.076 0.000 1.131 632 H CA 0.195 56.269 56.048 0.043 0.000 0.989 632 H CB 0.361 30.225 29.762 0.170 0.000 1.696 632 H HN 0.083 nan 8.280 nan 0.000 0.574 633 G N 0.353 109.132 108.800 -0.035 0.000 2.442 633 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.219 633 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.219 633 G C 1.524 176.377 174.900 -0.079 0.000 1.141 633 G CA 0.733 45.783 45.100 -0.083 0.000 0.763 633 G HN 0.456 nan 8.290 nan 0.000 0.554 634 Q N -0.246 119.526 119.800 -0.046 0.000 2.050 634 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 634 Q C 2.616 178.592 176.000 -0.039 0.000 0.980 634 Q CA 1.760 57.542 55.803 -0.033 0.000 0.840 634 Q CB -0.183 28.551 28.738 -0.008 0.000 0.898 634 Q HN 0.608 nan 8.270 nan 0.000 0.424 635 Q N -0.513 119.268 119.800 -0.032 0.000 2.079 635 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 635 Q C 2.202 178.076 176.000 -0.210 0.000 0.974 635 Q CA 1.640 57.404 55.803 -0.064 0.000 0.840 635 Q CB 0.084 28.819 28.738 -0.005 0.000 0.898 635 Q HN 0.236 nan 8.270 nan 0.000 0.430 636 V N 0.884 120.626 119.914 -0.285 0.000 2.261 636 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 636 V C 2.243 178.215 176.094 -0.203 0.000 1.047 636 V CA 1.931 64.041 62.300 -0.316 0.000 1.015 636 V CB -1.020 30.620 31.823 -0.306 0.000 0.642 636 V HN 0.443 nan 8.190 nan 0.000 0.446 637 A N -0.130 122.600 122.820 -0.150 0.000 1.908 637 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 637 A C 2.386 179.922 177.584 -0.080 0.000 1.181 637 A CA 2.236 54.207 52.037 -0.110 0.000 0.627 637 A CB -0.602 18.346 19.000 -0.087 0.000 0.818 637 A HN 0.502 nan 8.150 nan 0.000 0.445 638 R N -0.343 120.119 120.500 -0.064 0.000 2.083 638 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 638 R C 1.989 178.273 176.300 -0.026 0.000 1.137 638 R CA 1.826 57.907 56.100 -0.032 0.000 0.951 638 R CB -0.452 29.843 30.300 -0.007 0.000 0.851 638 R HN 0.544 nan 8.270 nan 0.000 0.434 639 I N 0.750 121.293 120.570 -0.045 0.000 2.151 639 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 639 I C 2.156 178.258 176.117 -0.025 0.000 1.080 639 I CA 1.467 62.751 61.300 -0.027 0.000 1.339 639 I CB -0.196 37.758 38.000 -0.075 0.000 1.039 639 I HN 0.262 nan 8.210 nan 0.000 0.409 640 L N -0.372 120.814 121.223 -0.062 0.000 2.109 640 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 640 L C 2.161 179.010 176.870 -0.034 0.000 1.086 640 L CA 1.083 55.890 54.840 -0.055 0.000 0.760 640 L CB -0.254 41.742 42.059 -0.105 0.000 0.910 640 L HN 0.273 nan 8.230 nan 0.000 0.437 641 L N -1.790 119.412 121.223 -0.036 0.000 2.556 641 L HA 0.066 4.405 4.340 -0.001 0.000 0.226 641 L C 1.795 178.658 176.870 -0.012 0.000 1.089 641 L CA 0.245 55.070 54.840 -0.026 0.000 0.864 641 L CB 0.196 42.235 42.059 -0.034 0.000 1.067 641 L HN 0.180 nan 8.230 nan 0.000 0.477 642 Q N -0.577 119.219 119.800 -0.006 0.000 2.280 642 Q HA 0.072 4.412 4.340 -0.001 0.000 0.244 642 Q C 0.829 176.837 176.000 0.014 0.000 0.847 642 Q CA 0.188 55.993 55.803 0.004 0.000 0.945 642 Q CB 0.952 29.693 28.738 0.004 0.000 1.115 642 Q HN 0.305 nan 8.270 nan 0.000 0.513 643 E N 0.452 120.663 120.200 0.019 0.000 2.603 643 E HA 0.168 4.518 4.350 -0.001 0.000 0.211 643 E C -0.569 176.057 176.600 0.043 0.000 0.995 643 E CA -0.161 56.258 56.400 0.032 0.000 0.990 643 E CB 0.545 30.270 29.700 0.042 0.000 1.036 643 E HN 0.229 nan 8.360 nan 0.000 0.475 644 N N 0.543 119.270 118.700 0.044 0.000 2.741 644 N HA -0.137 4.602 4.740 -0.001 0.000 0.250 644 N C 0.338 175.929 175.510 0.135 0.000 1.115 644 N CA 0.746 53.839 53.050 0.071 0.000 0.724 644 N CB -1.418 37.112 38.487 0.070 0.000 1.090 644 N HN 0.300 nan 8.380 nan 0.000 0.558 645 G N -0.649 108.215 108.800 0.107 0.000 2.606 645 G HA2 0.291 4.250 3.960 -0.001 0.000 0.252 645 G HA3 0.291 4.250 3.960 -0.001 0.000 0.252 645 G C -0.226 174.829 174.900 0.258 0.000 1.206 645 G CA -0.131 45.061 45.100 0.153 0.000 0.861 645 G HN 0.423 nan 8.290 nan 0.000 0.561 646 H N -0.889 118.178 119.070 -0.006 0.000 2.569 646 H HA 0.493 5.049 4.556 -0.001 0.000 0.357 646 H C -0.744 174.510 175.328 -0.123 0.000 1.153 646 H CA -0.621 55.362 56.048 -0.107 0.000 1.193 646 H CB 2.721 32.406 29.762 -0.128 0.000 1.602 646 H HN 0.344 nan 8.280 nan 0.000 0.523 647 I N 2.523 122.993 120.570 -0.166 0.000 2.509 647 I HA 0.296 4.466 4.170 -0.001 0.000 0.293 647 I C -1.551 174.437 176.117 -0.215 0.000 1.020 647 I CA -0.718 60.502 61.300 -0.133 0.000 1.088 647 I CB 1.320 39.161 38.000 -0.265 0.000 1.267 647 I HN 0.512 nan 8.210 nan 0.000 0.430 648 Y N 5.501 125.879 120.300 0.130 0.000 2.391 648 Y HA 0.617 5.166 4.550 -0.001 0.000 0.341 648 Y C -0.637 175.524 175.900 0.434 0.000 0.965 648 Y CA -0.860 57.411 58.100 0.285 0.000 1.067 648 Y CB 2.150 40.768 38.460 0.262 0.000 1.199 648 Y HN 0.145 nan 8.280 nan 0.000 0.450 649 V N 3.013 123.347 119.914 0.699 0.000 2.483 649 V HA 0.473 4.592 4.120 -0.001 0.000 0.297 649 V C -0.828 175.513 176.094 0.411 0.000 1.027 649 V CA -0.841 61.748 62.300 0.482 0.000 0.855 649 V CB 1.625 33.640 31.823 0.319 0.000 0.995 649 V HN 0.935 nan 8.190 nan 0.000 0.424 650 C N 4.161 123.618 119.300 0.261 0.000 2.547 650 C HA 1.029 5.488 4.460 -0.001 0.000 0.313 650 C C 0.309 175.046 174.990 -0.422 0.000 1.191 650 C CA 0.636 59.523 59.018 -0.220 0.000 1.474 650 C CB 0.487 28.005 27.740 -0.369 0.000 2.081 650 C HN 1.401 nan 8.230 nan 0.000 0.476 651 G N 4.367 112.686 108.800 -0.802 0.000 2.324 651 G HA2 0.233 4.192 3.960 -0.001 0.000 0.293 651 G HA3 0.233 4.192 3.960 -0.001 0.000 0.293 651 G C -0.421 174.108 174.900 -0.619 0.000 1.297 651 G CA 0.409 45.026 45.100 -0.804 0.000 0.853 651 G HN 0.579 nan 8.290 nan 0.000 0.535 652 D N -0.401 119.838 120.400 -0.268 0.000 2.194 652 D HA 0.312 4.952 4.640 -0.001 0.000 0.204 652 D C 1.565 177.846 176.300 -0.031 0.000 0.964 652 D CA 1.500 55.497 54.000 -0.004 0.000 0.846 652 D CB 0.032 40.932 40.800 0.166 0.000 0.962 652 D HN 0.768 nan 8.370 nan 0.000 0.490 653 A N -0.174 122.600 122.820 -0.077 0.000 2.320 653 A HA 0.321 4.641 4.320 -0.001 0.000 0.287 653 A C 1.292 178.829 177.584 -0.078 0.000 1.181 653 A CA -0.499 51.497 52.037 -0.068 0.000 0.831 653 A CB 1.111 20.060 19.000 -0.085 0.000 1.102 653 A HN -0.010 nan 8.150 nan 0.000 0.513 654 K N 1.883 122.249 120.400 -0.058 0.000 2.211 654 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 654 K C 1.735 178.300 176.600 -0.059 0.000 1.050 654 K CA 1.639 57.892 56.287 -0.057 0.000 0.945 654 K CB -0.711 31.760 32.500 -0.048 0.000 0.732 654 K HN 0.859 nan 8.250 nan 0.000 0.451 655 N N 0.074 118.737 118.700 -0.062 0.000 2.069 655 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 655 N C 1.897 177.354 175.510 -0.088 0.000 1.031 655 N CA 1.684 54.693 53.050 -0.068 0.000 0.852 655 N CB -0.169 38.274 38.487 -0.073 0.000 1.018 655 N HN 0.194 nan 8.380 nan 0.000 0.423 656 M N 1.544 121.073 119.600 -0.118 0.000 2.080 656 M HA -0.130 4.349 4.480 -0.001 0.000 0.260 656 M C 2.097 178.356 176.300 -0.069 0.000 1.068 656 M CA 1.467 56.685 55.300 -0.137 0.000 1.109 656 M CB -0.681 31.822 32.600 -0.163 0.000 1.342 656 M HN 0.110 nan 8.290 nan 0.000 0.405 657 A N 0.547 123.339 122.820 -0.046 0.000 1.883 657 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 657 A C 2.273 179.883 177.584 0.043 0.000 1.186 657 A CA 2.182 54.223 52.037 0.007 0.000 0.624 657 A CB -0.841 18.152 19.000 -0.012 0.000 0.822 657 A HN 0.651 nan 8.150 nan 0.000 0.444 658 K N -0.576 119.824 120.400 0.001 0.000 2.057 658 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 658 K C 1.271 177.912 176.600 0.068 0.000 1.049 658 K CA 1.801 58.098 56.287 0.016 0.000 0.931 658 K CB -0.294 32.189 32.500 -0.028 0.000 0.714 658 K HN 0.373 nan 8.250 nan 0.000 0.440 659 D N 0.402 120.812 120.400 0.017 0.000 2.144 659 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 659 D C 1.967 178.275 176.300 0.014 0.000 0.984 659 D CA 0.861 54.867 54.000 0.010 0.000 0.834 659 D CB -0.076 40.704 40.800 -0.034 0.000 0.955 659 D HN 0.054 nan 8.370 nan 0.000 0.465 660 V N 0.956 120.880 119.914 0.017 0.000 2.379 660 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 660 V C 2.402 178.516 176.094 0.033 0.000 1.044 660 V CA 1.376 63.671 62.300 -0.008 0.000 1.036 660 V CB -0.527 31.293 31.823 -0.004 0.000 0.664 660 V HN 0.370 nan 8.190 nan 0.000 0.453 661 H N 0.672 119.773 119.070 0.052 0.000 2.319 661 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 661 H C 1.995 177.342 175.328 0.031 0.000 1.092 661 H CA 2.266 58.376 56.048 0.104 0.000 1.302 661 H CB -0.114 29.712 29.762 0.106 0.000 1.373 661 H HN 0.401 nan 8.280 nan 0.000 0.497 662 D N 0.517 120.982 120.400 0.109 0.000 2.178 662 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 662 D C 2.288 178.551 176.300 -0.061 0.000 0.974 662 D CA 1.125 55.145 54.000 0.033 0.000 0.841 662 D CB -0.481 40.371 40.800 0.086 0.000 0.953 662 D HN 0.497 nan 8.370 nan 0.000 0.478 663 A N 0.676 123.456 122.820 -0.067 0.000 1.902 663 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 663 A C 2.339 179.837 177.584 -0.144 0.000 1.181 663 A CA 0.863 52.842 52.037 -0.097 0.000 0.623 663 A CB -0.769 18.166 19.000 -0.108 0.000 0.818 663 A HN 0.203 nan 8.150 nan 0.000 0.443 664 L N -0.514 120.597 121.223 -0.188 0.000 2.083 664 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 664 L C 2.520 179.268 176.870 -0.204 0.000 1.083 664 L CA 0.980 55.684 54.840 -0.226 0.000 0.752 664 L CB -0.542 41.348 42.059 -0.282 0.000 0.899 664 L HN 0.249 nan 8.230 nan 0.000 0.433 665 V N -0.455 119.321 119.914 -0.231 0.000 2.332 665 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 665 V C 2.489 178.518 176.094 -0.109 0.000 1.055 665 V CA 1.749 63.945 62.300 -0.174 0.000 1.038 665 V CB -0.560 31.164 31.823 -0.165 0.000 0.651 665 V HN 0.510 nan 8.190 nan 0.000 0.450 666 Q N -0.665 119.077 119.800 -0.096 0.000 2.084 666 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 666 Q C 2.315 178.269 176.000 -0.077 0.000 0.978 666 Q CA 1.795 57.555 55.803 -0.072 0.000 0.844 666 Q CB -0.236 28.465 28.738 -0.062 0.000 0.898 666 Q HN 0.584 nan 8.270 nan 0.000 0.426 667 I N 0.486 120.998 120.570 -0.098 0.000 2.179 667 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 667 I C 2.225 178.289 176.117 -0.089 0.000 1.088 667 I CA 1.154 62.395 61.300 -0.099 0.000 1.357 667 I CB -0.204 37.718 38.000 -0.130 0.000 1.051 667 I HN 0.184 nan 8.210 nan 0.000 0.409 668 I N -0.298 120.214 120.570 -0.097 0.000 2.202 668 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 668 I C 2.789 178.870 176.117 -0.060 0.000 1.091 668 I CA 1.369 62.621 61.300 -0.080 0.000 1.368 668 I CB -0.376 37.573 38.000 -0.086 0.000 1.058 668 I HN 0.214 nan 8.210 nan 0.000 0.410 669 S N 0.801 116.467 115.700 -0.057 0.000 2.353 669 S HA -0.281 4.189 4.470 -0.001 0.000 0.222 669 S C 2.217 176.794 174.600 -0.038 0.000 1.035 669 S CA 1.774 59.949 58.200 -0.043 0.000 1.025 669 S CB -0.224 62.952 63.200 -0.039 0.000 0.902 669 S HN 0.297 nan 8.310 nan 0.000 0.440 670 K N 0.202 120.576 120.400 -0.043 0.000 2.026 670 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 670 K C 2.039 178.617 176.600 -0.036 0.000 1.048 670 K CA 1.524 57.788 56.287 -0.038 0.000 0.929 670 K CB -0.211 32.264 32.500 -0.042 0.000 0.713 670 K HN 0.367 nan 8.250 nan 0.000 0.439 671 E N 0.167 120.341 120.200 -0.043 0.000 2.158 671 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 671 E C 1.960 178.540 176.600 -0.032 0.000 0.982 671 E CA 0.792 57.169 56.400 -0.039 0.000 0.823 671 E CB 0.210 29.881 29.700 -0.048 0.000 0.766 671 E HN 0.137 nan 8.360 nan 0.000 0.468 672 V N -0.372 119.522 119.914 -0.034 0.000 3.471 672 V HA 0.151 4.271 4.120 -0.001 0.000 0.258 672 V C 1.217 177.297 176.094 -0.022 0.000 1.192 672 V CA 0.679 62.962 62.300 -0.027 0.000 1.116 672 V CB -0.096 31.709 31.823 -0.029 0.000 0.792 672 V HN 0.356 nan 8.190 nan 0.000 0.459 673 G N 1.767 110.553 108.800 -0.024 0.000 2.289 673 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.280 673 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.280 673 G C -0.054 174.835 174.900 -0.018 0.000 1.089 673 G CA 0.346 45.434 45.100 -0.020 0.000 0.939 673 G HN 1.060 nan 8.290 nan 0.000 0.499 674 V N -3.973 115.928 119.914 -0.021 0.000 3.019 674 V HA 0.920 5.039 4.120 -0.001 0.000 0.317 674 V C 0.440 176.523 176.094 -0.018 0.000 1.094 674 V CA -1.691 60.599 62.300 -0.018 0.000 1.000 674 V CB 1.963 33.774 31.823 -0.019 0.000 1.060 674 V HN 0.191 nan 8.190 nan 0.000 0.443 675 E N 1.113 121.304 120.200 -0.014 0.000 2.404 675 E HA 0.082 4.431 4.350 -0.001 0.000 0.261 675 E C 0.826 177.417 176.600 -0.014 0.000 1.074 675 E CA 0.116 56.508 56.400 -0.013 0.000 0.917 675 E CB 0.946 30.641 29.700 -0.009 0.000 0.965 675 E HN 0.833 nan 8.360 nan 0.000 0.433 676 K N 1.774 122.166 120.400 -0.013 0.000 2.044 676 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 676 K C 1.921 178.517 176.600 -0.007 0.000 1.049 676 K CA 1.192 57.471 56.287 -0.013 0.000 0.927 676 K CB -0.134 32.361 32.500 -0.008 0.000 0.713 676 K HN 0.304 nan 8.250 nan 0.000 0.443 677 L N 1.970 123.192 121.223 -0.002 0.000 2.012 677 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 677 L C 2.310 179.181 176.870 0.001 0.000 1.073 677 L CA 2.110 56.952 54.840 0.003 0.000 0.748 677 L CB -0.623 41.437 42.059 0.002 0.000 0.891 677 L HN 0.349 nan 8.230 nan 0.000 0.431 678 E N -0.881 119.316 120.200 -0.005 0.000 2.110 678 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 678 E C 2.069 178.663 176.600 -0.011 0.000 0.988 678 E CA 1.071 57.467 56.400 -0.007 0.000 0.804 678 E CB -0.154 29.540 29.700 -0.009 0.000 0.745 678 E HN 0.605 nan 8.360 nan 0.000 0.458 679 A N 0.815 123.624 122.820 -0.019 0.000 1.902 679 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 679 A C 2.188 179.755 177.584 -0.027 0.000 1.181 679 A CA 1.649 53.666 52.037 -0.033 0.000 0.623 679 A CB -0.498 18.472 19.000 -0.050 0.000 0.818 679 A HN 0.307 nan 8.150 nan 0.000 0.443 680 M N -0.639 118.957 119.600 -0.006 0.000 2.080 680 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 680 M C 2.123 178.454 176.300 0.050 0.000 1.068 680 M CA 1.958 57.280 55.300 0.036 0.000 1.109 680 M CB -0.408 32.229 32.600 0.062 0.000 1.342 680 M HN 0.302 nan 8.290 nan 0.000 0.405 681 K N -0.479 119.938 120.400 0.027 0.000 2.097 681 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 681 K C 1.981 178.592 176.600 0.019 0.000 1.050 681 K CA 1.593 57.893 56.287 0.022 0.000 0.938 681 K CB -0.310 32.196 32.500 0.010 0.000 0.718 681 K HN 0.317 nan 8.250 nan 0.000 0.442 682 T N 2.022 116.582 114.554 0.010 0.000 2.684 682 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 682 T C 1.808 176.526 174.700 0.029 0.000 1.036 682 T CA 1.170 63.274 62.100 0.006 0.000 1.148 682 T CB -0.200 68.661 68.868 -0.013 0.000 0.863 682 T HN 0.121 nan 8.240 nan 0.000 0.436 683 L N 0.633 121.886 121.223 0.051 0.000 2.093 683 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 683 L C 3.051 180.002 176.870 0.136 0.000 1.085 683 L CA 1.041 55.967 54.840 0.144 0.000 0.755 683 L CB -0.702 41.458 42.059 0.168 0.000 0.904 683 L HN 0.247 nan 8.230 nan 0.000 0.435 684 A N -0.216 122.652 122.820 0.081 0.000 1.902 684 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 684 A C 2.365 179.955 177.584 0.010 0.000 1.181 684 A CA 2.379 54.434 52.037 0.029 0.000 0.623 684 A CB -0.862 18.151 19.000 0.021 0.000 0.818 684 A HN 0.378 nan 8.150 nan 0.000 0.443 685 T N 0.366 114.931 114.554 0.017 0.000 2.821 685 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 685 T C 1.790 176.493 174.700 0.005 0.000 1.046 685 T CA 1.282 63.385 62.100 0.005 0.000 1.139 685 T CB -0.355 68.515 68.868 0.003 0.000 0.871 685 T HN 0.355 nan 8.240 nan 0.000 0.454 686 L N 0.527 121.768 121.223 0.029 0.000 2.042 686 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 686 L C 2.639 179.524 176.870 0.024 0.000 1.076 686 L CA 1.460 56.319 54.840 0.033 0.000 0.749 686 L CB -0.434 41.677 42.059 0.087 0.000 0.893 686 L HN 0.230 nan 8.230 nan 0.000 0.432 687 K N -0.492 119.918 120.400 0.017 0.000 2.025 687 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 687 K C 2.052 178.621 176.600 -0.052 0.000 1.049 687 K CA 1.042 57.290 56.287 -0.064 0.000 0.933 687 K CB -0.096 32.303 32.500 -0.169 0.000 0.714 687 K HN 0.202 nan 8.250 nan 0.000 0.438 688 E N 1.184 121.361 120.200 -0.038 0.000 2.153 688 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 688 E C 1.444 178.027 176.600 -0.029 0.000 0.988 688 E CA 1.175 57.557 56.400 -0.030 0.000 0.811 688 E CB -0.056 29.632 29.700 -0.021 0.000 0.746 688 E HN 0.425 nan 8.360 nan 0.000 0.466 689 E N 0.699 120.878 120.200 -0.036 0.000 2.502 689 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 689 E C -0.080 176.471 176.600 -0.082 0.000 1.062 689 E CA -0.067 56.306 56.400 -0.045 0.000 0.867 689 E CB 0.176 29.851 29.700 -0.042 0.000 0.888 689 E HN 0.006 nan 8.360 nan 0.000 0.510 690 K N 0.015 120.363 120.400 -0.087 0.000 3.129 690 K HA -0.228 4.091 4.320 -0.001 0.000 0.273 690 K C 0.400 176.820 176.600 -0.299 0.000 1.123 690 K CA 0.614 56.832 56.287 -0.115 0.000 0.800 690 K CB -1.724 30.746 32.500 -0.050 0.000 1.238 690 K HN 0.294 nan 8.250 nan 0.000 0.492 691 R N -0.367 119.938 120.500 -0.325 0.000 2.397 691 R HA 0.151 4.490 4.340 -0.001 0.000 0.241 691 R C 0.327 176.461 176.300 -0.277 0.000 0.914 691 R CA -0.006 55.751 56.100 -0.572 0.000 1.071 691 R CB 0.675 30.713 30.300 -0.437 0.000 1.116 691 R HN 0.339 nan 8.270 nan 0.000 0.524 692 Y N 1.300 121.436 120.300 -0.274 0.000 2.402 692 Y HA 0.407 4.957 4.550 -0.001 0.000 0.325 692 Y C -1.371 174.453 175.900 -0.126 0.000 1.009 692 Y CA -0.983 57.007 58.100 -0.183 0.000 1.278 692 Y CB 0.722 39.124 38.460 -0.098 0.000 1.105 692 Y HN -0.168 nan 8.280 nan 0.000 0.476 693 L N 5.743 127.059 121.223 0.155 0.000 2.334 693 L HA 0.554 4.893 4.340 -0.001 0.000 0.273 693 L C -0.844 176.298 176.870 0.453 0.000 1.013 693 L CA -0.844 54.108 54.840 0.187 0.000 0.816 693 L CB 2.236 44.339 42.059 0.073 0.000 1.278 693 L HN 0.597 nan 8.230 nan 0.000 0.431 694 Q N 1.324 121.361 119.800 0.395 0.000 2.375 694 Q HA 0.361 4.700 4.340 -0.001 0.000 0.271 694 Q C -1.567 174.501 176.000 0.113 0.000 1.074 694 Q CA -0.762 55.229 55.803 0.313 0.000 0.808 694 Q CB 3.128 31.922 28.738 0.094 0.000 1.327 694 Q HN 0.387 nan 8.270 nan 0.000 0.441 695 D N 2.723 122.996 120.400 -0.211 0.000 2.378 695 D HA 0.291 4.930 4.640 -0.001 0.000 0.265 695 D C -1.208 174.855 176.300 -0.395 0.000 1.229 695 D CA -0.305 53.414 54.000 -0.468 0.000 0.914 695 D CB 0.528 40.619 40.800 -1.182 0.000 1.140 695 D HN 0.293 nan 8.370 nan 0.000 0.516 696 I N 2.506 122.963 120.570 -0.188 0.000 2.377 696 I HA 0.256 4.426 4.170 -0.001 0.000 0.293 696 I C 0.488 176.632 176.117 0.045 0.000 0.987 696 I CA -0.763 60.425 61.300 -0.187 0.000 1.185 696 I CB 1.246 39.184 38.000 -0.104 0.000 1.341 696 I HN 0.444 nan 8.210 nan 0.000 0.455 697 W N 3.053 124.292 121.300 -0.102 0.000 3.177 697 W HA 0.282 4.941 4.660 -0.002 0.000 0.309 697 W C 0.875 177.334 176.519 -0.100 0.000 1.224 697 W CA -0.137 57.138 57.345 -0.117 0.000 1.718 697 W CB -0.009 29.387 29.460 -0.105 0.000 1.078 697 W HN 0.387 nan 8.180 nan 0.000 0.618 698 S N 0.000 115.769 115.700 0.116 0.000 2.498 698 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 698 S CA 0.000 58.227 58.200 0.045 0.000 1.107 698 S CB 0.000 63.227 63.200 0.044 0.000 0.593 698 S HN 0.000 nan 8.310 nan 0.000 0.517