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 2dp5_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAATVAY SSSTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRHATTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALP LDLSKRQNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK KH 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.849 176.870 -0.035 0.000 1.165 7 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 7 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 8 R N 0.567 121.038 120.500 -0.048 0.000 2.396 8 R HA 0.663 5.001 4.340 -0.003 0.000 0.292 8 R C -1.087 175.153 176.300 -0.101 0.000 1.240 8 R CA -0.582 55.485 56.100 -0.054 0.000 1.270 8 R CB 1.418 31.694 30.300 -0.041 0.000 1.108 8 R HN 0.374 nan 8.270 nan 0.000 0.573 9 V N 3.139 122.969 119.914 -0.140 0.000 2.637 9 V HA 0.045 4.163 4.120 -0.003 0.000 0.296 9 V C 0.449 176.298 176.094 -0.408 0.000 1.046 9 V CA 0.159 62.275 62.300 -0.306 0.000 1.066 9 V CB 1.107 32.697 31.823 -0.388 0.000 0.968 9 V HN 0.634 nan 8.190 nan 0.000 0.483 10 Q N 2.716 122.232 119.800 -0.474 0.000 2.377 10 Q HA 0.650 4.988 4.340 -0.003 0.000 0.271 10 Q C -1.463 174.229 176.000 -0.515 0.000 1.077 10 Q CA -0.487 55.113 55.803 -0.338 0.000 0.820 10 Q CB 2.643 31.303 28.738 -0.130 0.000 1.347 10 Q HN 0.645 nan 8.270 nan 0.000 0.444 11 F N 0.234 120.194 119.950 0.016 0.000 2.575 11 F HA 0.399 4.924 4.527 -0.003 0.000 0.330 11 F C 0.206 176.103 175.800 0.161 0.000 1.056 11 F CA -1.275 56.781 58.000 0.093 0.000 0.964 11 F CB 0.881 39.950 39.000 0.116 0.000 1.258 11 F HN 0.246 nan 8.300 nan 0.000 0.484 12 K N 2.316 122.955 120.400 0.398 0.000 2.530 12 K HA 0.112 4.430 4.320 -0.003 0.000 0.280 12 K C -0.654 176.199 176.600 0.421 0.000 1.004 12 K CA 0.372 56.854 56.287 0.324 0.000 1.071 12 K CB 0.173 32.914 32.500 0.402 0.000 0.876 12 K HN 0.760 nan 8.250 nan 0.000 0.487 13 R N 3.539 124.135 120.500 0.160 0.000 2.680 13 R HA 0.680 5.018 4.340 -0.003 0.000 0.269 13 R C -0.953 175.217 176.300 -0.217 0.000 1.026 13 R CA -1.036 55.163 56.100 0.164 0.000 0.889 13 R CB 1.205 31.717 30.300 0.354 0.000 1.241 13 R HN 0.696 nan 8.270 nan 0.000 0.463 14 M N -0.945 118.472 119.600 -0.305 0.000 3.043 14 M HA 0.386 4.864 4.480 -0.003 0.000 0.264 14 M C -1.869 174.256 176.300 -0.293 0.000 0.969 14 M CA -1.278 53.767 55.300 -0.425 0.000 0.785 14 M CB 1.570 33.717 32.600 -0.755 0.000 1.634 14 M HN 0.465 nan 8.290 nan 0.000 0.560 15 K N 0.894 121.179 120.400 -0.193 0.000 2.355 15 K HA 0.498 4.816 4.320 -0.003 0.000 0.270 15 K C 1.196 177.813 176.600 0.028 0.000 1.003 15 K CA 0.725 56.966 56.287 -0.076 0.000 0.957 15 K CB 1.115 33.577 32.500 -0.063 0.000 0.939 15 K HN 0.713 nan 8.250 nan 0.000 0.482 16 A N 2.679 125.564 122.820 0.109 0.000 1.940 16 A HA -0.307 4.011 4.320 -0.003 0.000 0.221 16 A C 2.152 179.841 177.584 0.175 0.000 1.190 16 A CA 2.500 54.664 52.037 0.213 0.000 0.647 16 A CB -0.949 18.157 19.000 0.177 0.000 0.821 16 A HN 0.848 nan 8.150 nan 0.000 0.457 17 A N -0.727 122.146 122.820 0.088 0.000 1.933 17 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 17 A C 1.934 179.547 177.584 0.048 0.000 1.175 17 A CA 1.709 53.785 52.037 0.065 0.000 0.628 17 A CB -0.468 18.549 19.000 0.028 0.000 0.814 17 A HN 0.654 nan 8.150 nan 0.000 0.444 18 E N -1.371 118.825 120.200 -0.007 0.000 2.072 18 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 18 E C 1.784 178.349 176.600 -0.059 0.000 0.985 18 E CA 1.171 57.522 56.400 -0.083 0.000 0.801 18 E CB -0.221 29.358 29.700 -0.201 0.000 0.750 18 E HN 0.830 nan 8.360 nan 0.000 0.452 19 W N 0.954 122.182 121.300 -0.120 0.000 2.354 19 W HA -0.187 4.472 4.660 -0.003 0.000 0.315 19 W C 2.602 179.137 176.519 0.026 0.000 1.206 19 W CA 0.981 58.231 57.345 -0.159 0.000 1.290 19 W CB -0.366 28.812 29.460 -0.471 0.000 1.152 19 W HN 0.072 nan 8.180 nan 0.000 0.489 20 A N 0.966 123.987 122.820 0.335 0.000 2.054 20 A HA -0.278 4.040 4.320 -0.003 0.000 0.223 20 A C 1.804 179.485 177.584 0.162 0.000 1.169 20 A CA 2.265 54.443 52.037 0.236 0.000 0.655 20 A CB -0.905 18.196 19.000 0.168 0.000 0.812 20 A HN 0.565 nan 8.150 nan 0.000 0.462 21 R N -1.279 119.296 120.500 0.125 0.000 2.577 21 R HA 0.383 4.721 4.340 -0.003 0.000 0.344 21 R C 0.266 176.610 176.300 0.074 0.000 1.037 21 R CA 0.463 56.613 56.100 0.084 0.000 1.102 21 R CB -0.119 30.210 30.300 0.048 0.000 1.313 21 R HN 0.198 nan 8.270 nan 0.000 0.561 22 S N 0.249 116.014 115.700 0.108 0.000 2.616 22 S HA 0.155 4.623 4.470 -0.003 0.000 0.277 22 S C 0.181 174.856 174.600 0.124 0.000 1.234 22 S CA -0.731 57.517 58.200 0.080 0.000 1.028 22 S CB 1.142 64.364 63.200 0.038 0.000 0.988 22 S HN 0.340 nan 8.310 nan 0.000 0.522 23 D N 1.930 122.382 120.400 0.087 0.000 2.340 23 D HA 0.103 4.741 4.640 -0.003 0.000 0.217 23 D C -0.060 176.309 176.300 0.115 0.000 1.081 23 D CA 0.175 54.230 54.000 0.093 0.000 0.842 23 D CB 0.293 41.129 40.800 0.060 0.000 0.934 23 D HN 0.222 nan 8.370 nan 0.000 0.511 24 V N 2.141 122.146 119.914 0.152 0.000 2.529 24 V HA 0.037 4.155 4.120 -0.003 0.000 0.292 24 V C 0.661 176.891 176.094 0.226 0.000 1.028 24 V CA 0.132 62.543 62.300 0.185 0.000 1.074 24 V CB 1.110 33.069 31.823 0.227 0.000 0.958 24 V HN 0.037 nan 8.190 nan 0.000 0.481 25 I N 6.258 126.927 120.570 0.164 0.000 2.328 25 I HA 0.310 4.478 4.170 -0.003 0.000 0.287 25 I C -0.111 176.086 176.117 0.134 0.000 1.012 25 I CA -0.350 61.030 61.300 0.133 0.000 1.195 25 I CB 1.193 39.250 38.000 0.095 0.000 1.350 25 I HN 0.437 nan 8.210 nan 0.000 0.464 26 L N 6.977 128.282 121.223 0.136 0.000 2.410 26 L HA 0.256 4.595 4.340 -0.003 0.000 0.273 26 L C 0.292 177.203 176.870 0.069 0.000 1.152 26 L CA -0.307 54.607 54.840 0.124 0.000 0.855 26 L CB 0.325 42.446 42.059 0.104 0.000 1.129 26 L HN 0.411 nan 8.230 nan 0.000 0.463 27 L N 1.924 123.193 121.223 0.077 0.000 2.479 27 L HA 0.086 4.424 4.340 -0.003 0.000 0.270 27 L C 0.847 177.737 176.870 0.034 0.000 1.236 27 L CA -0.230 54.644 54.840 0.056 0.000 0.823 27 L CB 0.023 42.120 42.059 0.063 0.000 1.098 27 L HN 0.610 nan 8.230 nan 0.000 0.500 28 E N 0.723 120.939 120.200 0.027 0.000 2.493 28 E HA -0.053 4.295 4.350 -0.003 0.000 0.255 28 E C 0.741 177.353 176.600 0.019 0.000 0.999 28 E CA 0.803 57.210 56.400 0.013 0.000 0.934 28 E CB 0.281 29.993 29.700 0.020 0.000 0.940 28 E HN 0.774 nan 8.360 nan 0.000 0.473 29 S N 2.062 117.764 115.700 0.005 0.000 2.691 29 S HA -0.317 4.151 4.470 -0.003 0.000 0.262 29 S C 0.200 174.823 174.600 0.037 0.000 1.284 29 S CA 1.257 59.464 58.200 0.012 0.000 1.372 29 S CB -1.489 61.723 63.200 0.021 0.000 1.693 29 S HN 0.748 nan 8.310 nan 0.000 0.647 30 E N 1.466 121.701 120.200 0.058 0.000 2.384 30 E HA 0.486 4.834 4.350 -0.003 0.000 0.266 30 E C 0.036 176.694 176.600 0.097 0.000 1.012 30 E CA -0.237 56.230 56.400 0.111 0.000 0.901 30 E CB 0.343 30.121 29.700 0.131 0.000 0.967 30 E HN 0.596 nan 8.360 nan 0.000 0.435 31 I N 3.390 124.036 120.570 0.127 0.000 2.385 31 I HA 0.333 4.501 4.170 -0.003 0.000 0.294 31 I C 0.678 176.882 176.117 0.145 0.000 0.988 31 I CA -0.534 60.771 61.300 0.009 0.000 1.265 31 I CB 1.620 39.421 38.000 -0.332 0.000 1.388 31 I HN 0.552 nan 8.210 nan 0.000 0.480 32 G N 5.037 113.930 108.800 0.154 0.000 2.420 32 G HA2 0.603 4.561 3.960 -0.003 0.000 0.331 32 G HA3 0.603 4.561 3.960 -0.003 0.000 0.331 32 G C -1.664 173.460 174.900 0.374 0.000 1.168 32 G CA -0.265 45.003 45.100 0.280 0.000 0.936 32 G HN 0.372 nan 8.290 nan 0.000 0.479 33 F N 1.008 121.162 119.950 0.340 0.000 2.507 33 F HA 0.439 4.964 4.527 -0.003 0.000 0.328 33 F C 0.039 176.075 175.800 0.394 0.000 1.136 33 F CA -1.196 56.978 58.000 0.291 0.000 0.930 33 F CB 1.998 41.139 39.000 0.236 0.000 1.166 33 F HN 0.447 nan 8.300 nan 0.000 0.436 34 E N 4.014 124.089 120.200 -0.209 0.000 2.003 34 E HA 0.087 4.435 4.350 -0.003 0.000 0.279 34 E C 0.979 177.162 176.600 -0.694 0.000 1.132 34 E CA 0.202 56.482 56.400 -0.201 0.000 0.888 34 E CB 0.741 30.456 29.700 0.024 0.000 1.056 34 E HN 0.789 nan 8.360 nan 0.000 0.399 35 T N -0.035 114.229 114.554 -0.484 0.000 2.881 35 T HA -0.199 4.149 4.350 -0.003 0.000 0.270 35 T C 1.223 175.771 174.700 -0.253 0.000 1.068 35 T CA 1.437 63.313 62.100 -0.374 0.000 1.131 35 T CB -0.018 68.793 68.868 -0.094 0.000 0.871 35 T HN 0.469 nan 8.240 nan 0.000 0.479 36 D N 1.315 121.589 120.400 -0.211 0.000 2.333 36 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 36 D C 1.919 178.078 176.300 -0.234 0.000 0.984 36 D CA 1.265 55.169 54.000 -0.161 0.000 0.873 36 D CB -0.364 40.378 40.800 -0.095 0.000 0.935 36 D HN 0.649 nan 8.370 nan 0.000 0.521 37 T N -4.303 110.025 114.554 -0.377 0.000 2.999 37 T HA 0.374 4.722 4.350 -0.003 0.000 0.247 37 T C 1.817 176.015 174.700 -0.838 0.000 1.012 37 T CA 0.798 62.504 62.100 -0.657 0.000 1.048 37 T CB 0.390 68.745 68.868 -0.856 0.000 1.020 37 T HN 0.275 nan 8.240 nan 0.000 0.478 38 G N 1.326 109.734 108.800 -0.652 0.000 2.157 38 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.248 38 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.248 38 G C -0.170 174.630 174.900 -0.167 0.000 0.979 38 G CA 0.016 44.875 45.100 -0.401 0.000 0.650 38 G HN 0.505 nan 8.290 nan 0.000 0.529 39 F N 0.823 120.720 119.950 -0.089 0.000 2.380 39 F HA 0.848 5.373 4.527 -0.003 0.000 0.319 39 F C 0.711 176.603 175.800 0.154 0.000 1.113 39 F CA -1.142 56.862 58.000 0.008 0.000 1.056 39 F CB 1.303 40.244 39.000 -0.099 0.000 1.289 39 F HN 0.461 nan 8.300 nan 0.000 0.515 40 A N 1.038 124.129 122.820 0.451 0.000 2.556 40 A HA 0.916 5.235 4.320 -0.003 0.000 0.294 40 A C -0.882 176.853 177.584 0.253 0.000 1.091 40 A CA -0.943 51.312 52.037 0.363 0.000 0.704 40 A CB 1.847 21.010 19.000 0.273 0.000 1.300 40 A HN 0.752 nan 8.150 nan 0.000 0.406 41 R N -0.222 120.329 120.500 0.086 0.000 2.771 41 R HA 0.741 5.079 4.340 -0.003 0.000 0.274 41 R C -0.830 175.378 176.300 -0.153 0.000 0.987 41 R CA -0.680 55.311 56.100 -0.182 0.000 0.908 41 R CB 2.521 32.385 30.300 -0.726 0.000 1.213 41 R HN 0.962 nan 8.270 nan 0.000 0.468 42 A N 0.826 123.544 122.820 -0.170 0.000 2.337 42 A HA 0.755 5.073 4.320 -0.003 0.000 0.329 42 A C -0.011 177.480 177.584 -0.154 0.000 1.146 42 A CA -0.564 51.406 52.037 -0.111 0.000 0.800 42 A CB 1.551 20.507 19.000 -0.073 0.000 1.220 42 A HN 0.755 nan 8.150 nan 0.000 0.472 43 G N -0.091 108.647 108.800 -0.103 0.000 2.537 43 G HA2 0.443 4.402 3.960 -0.003 0.000 0.273 43 G HA3 0.443 4.402 3.960 -0.003 0.000 0.273 43 G C -0.303 174.528 174.900 -0.115 0.000 1.189 43 G CA 0.078 45.103 45.100 -0.125 0.000 0.881 43 G HN 0.745 nan 8.290 nan 0.000 0.535 44 D N -2.220 118.076 120.400 -0.173 0.000 2.501 44 D HA 0.302 4.940 4.640 -0.003 0.000 0.224 44 D C 1.429 177.675 176.300 -0.089 0.000 1.202 44 D CA 0.327 54.241 54.000 -0.142 0.000 0.829 44 D CB 0.277 40.959 40.800 -0.196 0.000 1.023 44 D HN 0.943 nan 8.370 nan 0.000 0.499 45 G N 1.039 109.797 108.800 -0.069 0.000 2.179 45 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.260 45 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.260 45 G C 0.758 175.708 174.900 0.082 0.000 0.977 45 G CA 0.923 46.038 45.100 0.024 0.000 0.641 45 G HN 0.708 nan 8.290 nan 0.000 0.533 46 H N -2.692 116.384 119.070 0.010 0.000 3.678 46 H HA 0.380 4.934 4.556 -0.003 0.000 0.246 46 H C 0.606 175.941 175.328 0.011 0.000 1.016 46 H CA 0.141 56.197 56.048 0.012 0.000 1.104 46 H CB -0.050 29.715 29.762 0.005 0.000 1.449 46 H HN 0.201 nan 8.280 nan 0.000 0.606 47 N N 1.828 120.303 118.700 -0.375 0.000 2.509 47 N HA 0.229 4.967 4.740 -0.003 0.000 0.287 47 N C -0.388 175.073 175.510 -0.082 0.000 1.121 47 N CA -0.397 52.539 53.050 -0.189 0.000 0.977 47 N CB 1.333 39.623 38.487 -0.328 0.000 1.167 47 N HN 0.285 nan 8.380 nan 0.000 0.476 48 R N 1.206 121.700 120.500 -0.010 0.000 2.615 48 R HA 0.066 4.404 4.340 -0.003 0.000 0.270 48 R C 1.224 177.542 176.300 0.030 0.000 1.081 48 R CA -0.381 55.755 56.100 0.060 0.000 1.154 48 R CB 0.411 30.766 30.300 0.092 0.000 1.063 48 R HN 0.553 nan 8.270 nan 0.000 0.519 49 F N 1.991 121.925 119.950 -0.028 0.000 2.045 49 F HA -0.356 4.169 4.527 -0.003 0.000 0.297 49 F C 2.435 178.134 175.800 -0.167 0.000 1.114 49 F CA 2.673 60.572 58.000 -0.167 0.000 1.207 49 F CB -0.403 38.503 39.000 -0.157 0.000 0.964 49 F HN 0.628 nan 8.300 nan 0.000 0.486 50 S N -1.040 114.710 115.700 0.083 0.000 2.462 50 S HA -0.218 4.251 4.470 -0.003 0.000 0.243 50 S C 1.337 175.841 174.600 -0.160 0.000 1.003 50 S CA 1.574 59.761 58.200 -0.023 0.000 0.970 50 S CB -0.542 62.704 63.200 0.076 0.000 0.762 50 S HN 0.524 nan 8.310 nan 0.000 0.510 51 D N 0.614 120.907 120.400 -0.178 0.000 2.369 51 D HA 0.330 4.968 4.640 -0.003 0.000 0.211 51 D C 0.525 176.665 176.300 -0.267 0.000 1.077 51 D CA -0.019 53.873 54.000 -0.179 0.000 0.842 51 D CB 0.180 40.919 40.800 -0.101 0.000 0.947 51 D HN 0.406 nan 8.370 nan 0.000 0.509 52 L N 0.301 121.280 121.223 -0.406 0.000 2.475 52 L HA 0.423 4.761 4.340 -0.003 0.000 0.253 52 L C 1.243 177.819 176.870 -0.491 0.000 1.198 52 L CA -0.447 54.123 54.840 -0.450 0.000 0.814 52 L CB 0.637 42.333 42.059 -0.606 0.000 1.134 52 L HN -0.121 nan 8.230 nan 0.000 0.478 53 G N -1.293 107.258 108.800 -0.415 0.000 2.489 53 G HA2 0.479 4.437 3.960 -0.003 0.000 0.327 53 G HA3 0.479 4.437 3.960 -0.003 0.000 0.327 53 G C -1.305 173.350 174.900 -0.409 0.000 1.189 53 G CA -0.452 44.401 45.100 -0.411 0.000 0.962 53 G HN 0.222 nan 8.290 nan 0.000 0.486 54 Y N -0.359 119.818 120.300 -0.204 0.000 2.511 54 Y HA 0.077 4.625 4.550 -0.003 0.000 0.347 54 Y C 1.770 177.585 175.900 -0.143 0.000 1.257 54 Y CA -0.110 57.880 58.100 -0.184 0.000 1.469 54 Y CB 0.879 39.216 38.460 -0.204 0.000 1.353 54 Y HN 0.339 nan 8.280 nan 0.000 0.617 55 I N 0.434 121.056 120.570 0.087 0.000 3.456 55 I HA -0.046 4.122 4.170 -0.003 0.000 0.291 55 I C 0.215 176.333 176.117 0.002 0.000 1.307 55 I CA 0.954 62.262 61.300 0.012 0.000 1.333 55 I CB -0.302 37.703 38.000 0.009 0.000 1.032 55 I HN 0.402 nan 8.210 nan 0.000 0.506 56 S N -0.427 115.278 115.700 0.009 0.000 2.537 56 S HA 0.480 4.948 4.470 -0.003 0.000 0.270 56 S C -2.479 172.111 174.600 -0.017 0.000 1.142 56 S CA -1.040 57.151 58.200 -0.015 0.000 0.870 56 S CB 1.428 64.610 63.200 -0.030 0.000 1.112 56 S HN -0.113 nan 8.310 nan 0.000 0.466 57 P HA 0.213 nan 4.420 nan 0.000 0.267 57 P C -0.730 176.554 177.300 -0.026 0.000 1.195 57 P CA 0.104 63.190 63.100 -0.023 0.000 0.773 57 P CB 0.263 31.945 31.700 -0.029 0.000 0.837 58 L N 1.214 122.429 121.223 -0.014 0.000 3.165 58 L HA 0.265 4.603 4.340 -0.003 0.000 0.327 58 L C -0.236 176.640 176.870 0.011 0.000 1.294 58 L CA -0.152 54.683 54.840 -0.009 0.000 0.838 58 L CB 0.509 42.569 42.059 0.003 0.000 1.274 58 L HN 0.300 nan 8.230 nan 0.000 0.590 59 D N -0.685 119.720 120.400 0.008 0.000 2.425 59 D HA 0.065 4.703 4.640 -0.003 0.000 0.240 59 D C 0.704 177.026 176.300 0.037 0.000 1.080 59 D CA -0.506 53.510 54.000 0.028 0.000 0.836 59 D CB 1.279 42.081 40.800 0.004 0.000 1.125 59 D HN 0.155 nan 8.370 nan 0.000 0.525 60 Y N 4.799 125.087 120.300 -0.019 0.000 2.228 60 Y HA -0.272 4.276 4.550 -0.003 0.000 0.285 60 Y C 1.312 177.204 175.900 -0.015 0.000 1.178 60 Y CA 1.879 59.969 58.100 -0.017 0.000 1.202 60 Y CB -0.073 38.378 38.460 -0.014 0.000 0.974 60 Y HN 0.435 nan 8.280 nan 0.000 0.527 61 N N 0.184 118.804 118.700 -0.132 0.000 2.381 61 N HA -0.118 4.620 4.740 -0.003 0.000 0.182 61 N C 1.622 177.007 175.510 -0.209 0.000 1.025 61 N CA 1.373 54.307 53.050 -0.193 0.000 0.888 61 N CB -0.316 38.142 38.487 -0.048 0.000 0.965 61 N HN 0.449 nan 8.380 nan 0.000 0.438 62 L N 0.385 121.512 121.223 -0.160 0.000 2.509 62 L HA 0.160 4.498 4.340 -0.003 0.000 0.222 62 L C 0.685 177.471 176.870 -0.140 0.000 1.123 62 L CA -0.026 54.741 54.840 -0.122 0.000 0.856 62 L CB -0.087 41.928 42.059 -0.073 0.000 0.985 62 L HN 0.009 nan 8.230 nan 0.000 0.456 63 L N 0.115 121.214 121.223 -0.206 0.000 2.473 63 L HA 0.088 4.426 4.340 -0.003 0.000 0.268 63 L C 0.877 177.655 176.870 -0.154 0.000 1.215 63 L CA 0.001 54.740 54.840 -0.169 0.000 0.823 63 L CB 0.496 42.443 42.059 -0.188 0.000 1.099 63 L HN 0.169 nan 8.230 nan 0.000 0.483 64 T N -2.032 112.466 114.554 -0.095 0.000 2.936 64 T HA 0.285 4.633 4.350 -0.003 0.000 0.282 64 T C 0.323 174.989 174.700 -0.056 0.000 1.003 64 T CA -0.846 61.211 62.100 -0.071 0.000 1.005 64 T CB 1.074 69.914 68.868 -0.047 0.000 1.097 64 T HN 0.618 nan 8.240 nan 0.000 0.532 65 N N 0.409 119.085 118.700 -0.039 0.000 2.714 65 N HA -0.149 4.589 4.740 -0.003 0.000 0.252 65 N C -0.248 175.255 175.510 -0.013 0.000 1.014 65 N CA 0.690 53.728 53.050 -0.020 0.000 0.735 65 N CB -1.035 37.446 38.487 -0.010 0.000 0.924 65 N HN 0.678 nan 8.380 nan 0.000 0.540 66 K N 0.314 120.695 120.400 -0.032 0.000 2.118 66 K HA 0.344 4.662 4.320 -0.003 0.000 0.240 66 K C -1.348 175.276 176.600 0.041 0.000 1.035 66 K CA -0.809 55.475 56.287 -0.006 0.000 0.899 66 K CB 0.474 32.919 32.500 -0.093 0.000 1.085 66 K HN 0.092 nan 8.250 nan 0.000 0.498 67 P HA 0.116 nan 4.420 nan 0.000 0.321 67 P C -1.061 176.276 177.300 0.062 0.000 1.304 67 P CA -0.380 62.760 63.100 0.066 0.000 0.759 67 P CB 0.406 32.149 31.700 0.072 0.000 1.385 68 N N 0.191 118.918 118.700 0.045 0.000 2.949 68 N HA 0.134 4.872 4.740 -0.003 0.000 0.243 68 N C 0.990 176.524 175.510 0.039 0.000 1.113 68 N CA -0.230 52.843 53.050 0.038 0.000 0.980 68 N CB -0.797 37.704 38.487 0.023 0.000 1.256 68 N HN 0.159 nan 8.380 nan 0.000 0.508 69 I N 0.566 121.170 120.570 0.058 0.000 2.315 69 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 69 I C 0.952 177.084 176.117 0.026 0.000 1.117 69 I CA 1.031 62.357 61.300 0.042 0.000 1.404 69 I CB -0.350 37.686 38.000 0.061 0.000 1.071 69 I HN 0.435 nan 8.210 nan 0.000 0.419 70 D N 0.612 121.031 120.400 0.031 0.000 2.348 70 D HA -0.058 4.580 4.640 -0.003 0.000 0.216 70 D C 2.060 178.368 176.300 0.014 0.000 0.970 70 D CA 0.948 54.960 54.000 0.020 0.000 0.889 70 D CB -0.103 40.710 40.800 0.022 0.000 0.912 70 D HN 0.368 nan 8.370 nan 0.000 0.524 71 G N 0.060 108.869 108.800 0.015 0.000 2.880 71 G HA2 0.116 4.074 3.960 -0.003 0.000 0.209 71 G HA3 0.116 4.074 3.960 -0.003 0.000 0.209 71 G C 0.726 175.630 174.900 0.008 0.000 1.157 71 G CA -0.156 44.950 45.100 0.011 0.000 0.779 71 G HN 0.157 nan 8.290 nan 0.000 0.539 72 L N 1.102 122.330 121.223 0.007 0.000 2.334 72 L HA 0.602 4.941 4.340 -0.003 0.000 0.277 72 L C 0.568 177.438 176.870 0.000 0.000 1.075 72 L CA -0.963 53.879 54.840 0.003 0.000 0.804 72 L CB 1.657 43.716 42.059 0.001 0.000 1.174 72 L HN 0.030 nan 8.230 nan 0.000 0.438 73 A N 1.512 124.331 122.820 -0.001 0.000 2.363 73 A HA 0.520 4.838 4.320 -0.003 0.000 0.270 73 A C 0.308 177.889 177.584 -0.005 0.000 1.121 73 A CA -0.412 51.624 52.037 -0.002 0.000 0.800 73 A CB 0.280 19.279 19.000 -0.002 0.000 1.052 73 A HN 0.741 nan 8.150 nan 0.000 0.493 74 T N 0.434 114.985 114.554 -0.005 0.000 2.913 74 T HA 0.329 4.677 4.350 -0.003 0.000 0.287 74 T C 0.900 175.596 174.700 -0.006 0.000 1.008 74 T CA -0.612 61.484 62.100 -0.007 0.000 1.067 74 T CB 1.102 69.966 68.868 -0.007 0.000 0.996 74 T HN 0.633 nan 8.240 nan 0.000 0.513 75 K N 0.772 121.167 120.400 -0.008 0.000 2.063 75 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 75 K C 2.178 178.774 176.600 -0.006 0.000 1.048 75 K CA 1.238 57.520 56.287 -0.007 0.000 0.928 75 K CB -0.580 31.915 32.500 -0.008 0.000 0.713 75 K HN 0.445 nan 8.250 nan 0.000 0.442 76 V N 1.469 121.380 119.914 -0.006 0.000 2.270 76 V HA -0.243 3.876 4.120 -0.003 0.000 0.245 76 V C 2.333 178.425 176.094 -0.004 0.000 1.043 76 V CA 1.832 64.129 62.300 -0.005 0.000 1.014 76 V CB -0.463 31.357 31.823 -0.005 0.000 0.645 76 V HN 0.390 nan 8.190 nan 0.000 0.447 77 E N 0.005 120.203 120.200 -0.004 0.000 2.070 77 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 77 E C 2.247 178.845 176.600 -0.003 0.000 1.004 77 E CA 2.068 58.466 56.400 -0.003 0.000 0.805 77 E CB -0.129 29.569 29.700 -0.002 0.000 0.744 77 E HN 0.625 nan 8.360 nan 0.000 0.451 78 T N 0.330 114.883 114.554 -0.003 0.000 2.737 78 T HA -0.089 4.259 4.350 -0.003 0.000 0.265 78 T C 1.841 176.539 174.700 -0.003 0.000 1.038 78 T CA 1.228 63.326 62.100 -0.003 0.000 1.144 78 T CB -0.302 68.564 68.868 -0.003 0.000 0.866 78 T HN 0.335 nan 8.240 nan 0.000 0.434 79 A N 1.469 124.287 122.820 -0.004 0.000 1.940 79 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 79 A C 2.306 179.888 177.584 -0.004 0.000 1.176 79 A CA 1.435 53.469 52.037 -0.004 0.000 0.631 79 A CB -0.614 18.384 19.000 -0.005 0.000 0.814 79 A HN 0.495 nan 8.150 nan 0.000 0.446 80 Q N -0.575 119.223 119.800 -0.003 0.000 2.124 80 Q HA -0.194 4.145 4.340 -0.003 0.000 0.202 80 Q C 2.047 178.046 176.000 -0.002 0.000 0.977 80 Q CA 1.798 57.600 55.803 -0.003 0.000 0.850 80 Q CB -0.165 28.572 28.738 -0.002 0.000 0.901 80 Q HN 0.696 nan 8.270 nan 0.000 0.429 81 K N 0.403 120.801 120.400 -0.002 0.000 2.062 81 K HA -0.026 4.292 4.320 -0.003 0.000 0.205 81 K C 2.037 178.636 176.600 -0.002 0.000 1.051 81 K CA 0.628 56.914 56.287 -0.002 0.000 0.941 81 K CB 0.004 32.503 32.500 -0.001 0.000 0.719 81 K HN 0.079 nan 8.250 nan 0.000 0.440 82 L N 1.269 122.491 121.223 -0.002 0.000 2.265 82 L HA -0.185 4.154 4.340 -0.003 0.000 0.215 82 L C 2.284 179.152 176.870 -0.003 0.000 1.117 82 L CA 1.003 55.841 54.840 -0.003 0.000 0.782 82 L CB -0.244 41.813 42.059 -0.003 0.000 0.914 82 L HN 0.276 nan 8.230 nan 0.000 0.441 83 Q N -0.434 119.364 119.800 -0.003 0.000 2.291 83 Q HA -0.205 4.133 4.340 -0.003 0.000 0.205 83 Q C 1.875 177.873 176.000 -0.004 0.000 0.970 83 Q CA 1.059 56.860 55.803 -0.004 0.000 0.876 83 Q CB 0.049 28.785 28.738 -0.004 0.000 0.935 83 Q HN 0.642 nan 8.270 nan 0.000 0.455 84 Q N -0.123 119.676 119.800 -0.003 0.000 2.398 84 Q HA 0.022 4.361 4.340 -0.003 0.000 0.204 84 Q C -0.049 175.950 176.000 -0.002 0.000 0.932 84 Q CA 0.344 56.146 55.803 -0.002 0.000 0.916 84 Q CB 0.494 29.231 28.738 -0.001 0.000 1.024 84 Q HN -0.010 nan 8.270 nan 0.000 0.504 85 K N 1.157 121.556 120.400 -0.002 0.000 2.249 85 K HA 0.365 4.683 4.320 -0.003 0.000 0.280 85 K C -0.525 176.073 176.600 -0.003 0.000 1.033 85 K CA -0.223 56.063 56.287 -0.002 0.000 0.946 85 K CB 1.166 33.665 32.500 -0.002 0.000 1.005 85 K HN 0.004 nan 8.250 nan 0.000 0.469 86 A N 3.859 126.677 122.820 -0.003 0.000 2.404 86 A HA 0.105 4.423 4.320 -0.003 0.000 0.273 86 A C -0.124 177.456 177.584 -0.007 0.000 1.144 86 A CA -0.413 51.621 52.037 -0.005 0.000 0.806 86 A CB -0.036 18.962 19.000 -0.003 0.000 1.080 86 A HN 0.611 nan 8.150 nan 0.000 0.509 87 D N 2.484 122.877 120.400 -0.012 0.000 2.423 87 D HA 0.025 4.663 4.640 -0.003 0.000 0.238 87 D C 0.902 177.192 176.300 -0.016 0.000 1.142 87 D CA 0.220 54.212 54.000 -0.014 0.000 0.884 87 D CB 0.967 41.756 40.800 -0.018 0.000 1.199 87 D HN 0.585 nan 8.370 nan 0.000 0.438 88 K N 1.389 121.782 120.400 -0.013 0.000 2.057 88 K HA -0.187 4.131 4.320 -0.003 0.000 0.207 88 K C 1.658 178.244 176.600 -0.024 0.000 1.049 88 K CA 1.312 57.592 56.287 -0.012 0.000 0.931 88 K CB 0.041 32.537 32.500 -0.006 0.000 0.714 88 K HN 0.369 nan 8.250 nan 0.000 0.440 89 E N -0.154 120.028 120.200 -0.029 0.000 2.265 89 E HA -0.129 4.219 4.350 -0.003 0.000 0.196 89 E C 1.326 177.884 176.600 -0.070 0.000 0.996 89 E CA 1.554 57.928 56.400 -0.044 0.000 0.832 89 E CB -0.053 29.626 29.700 -0.035 0.000 0.756 89 E HN 0.381 nan 8.360 nan 0.000 0.491 90 T N -2.325 112.189 114.554 -0.066 0.000 3.214 90 T HA 0.402 4.750 4.350 -0.003 0.000 0.264 90 T C 0.047 174.686 174.700 -0.102 0.000 1.012 90 T CA -0.498 61.549 62.100 -0.089 0.000 0.901 90 T CB 0.096 68.927 68.868 -0.061 0.000 1.070 90 T HN -0.148 nan 8.240 nan 0.000 0.561 91 V N 1.043 120.898 119.914 -0.098 0.000 2.888 91 V HA 0.425 4.544 4.120 -0.003 0.000 0.309 91 V C -1.377 174.698 176.094 -0.032 0.000 1.114 91 V CA -1.391 60.873 62.300 -0.061 0.000 0.940 91 V CB 2.045 33.864 31.823 -0.007 0.000 1.021 91 V HN 0.327 nan 8.190 nan 0.000 0.426 92 Y N 2.339 122.638 120.300 -0.001 0.000 2.319 92 Y HA 0.433 4.981 4.550 -0.003 0.000 0.328 92 Y C 1.295 177.194 175.900 -0.001 0.000 1.133 92 Y CA -0.294 57.806 58.100 -0.001 0.000 1.265 92 Y CB 1.295 39.754 38.460 -0.002 0.000 1.218 92 Y HN 0.788 nan 8.280 nan 0.000 0.508 93 T N -0.032 114.634 114.554 0.186 0.000 2.868 93 T HA 0.198 4.546 4.350 -0.003 0.000 0.292 93 T C 1.127 175.863 174.700 0.061 0.000 1.028 93 T CA -0.888 61.268 62.100 0.092 0.000 1.059 93 T CB 0.975 69.883 68.868 0.066 0.000 0.991 93 T HN 0.654 nan 8.240 nan 0.000 0.531 94 K N 1.017 121.437 120.400 0.034 0.000 2.127 94 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 94 K C 2.544 179.140 176.600 -0.007 0.000 1.047 94 K CA 1.516 57.809 56.287 0.011 0.000 0.927 94 K CB -0.699 31.806 32.500 0.008 0.000 0.716 94 K HN 0.765 nan 8.250 nan 0.000 0.450 95 A N 1.766 124.587 122.820 0.002 0.000 1.877 95 A HA -0.213 4.106 4.320 -0.003 0.000 0.216 95 A C 1.961 179.528 177.584 -0.029 0.000 1.186 95 A CA 1.565 53.597 52.037 -0.009 0.000 0.620 95 A CB -0.415 18.587 19.000 0.004 0.000 0.822 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 E N -0.120 120.072 120.200 -0.013 0.000 2.110 96 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 96 E C 2.308 178.771 176.600 -0.229 0.000 0.988 96 E CA 1.303 57.666 56.400 -0.062 0.000 0.804 96 E CB -0.187 29.573 29.700 0.101 0.000 0.745 96 E HN 0.555 nan 8.360 nan 0.000 0.458 97 S N 0.807 116.392 115.700 -0.191 0.000 2.356 97 S HA -0.163 4.305 4.470 -0.003 0.000 0.223 97 S C 1.853 176.358 174.600 -0.158 0.000 1.032 97 S CA 1.208 59.270 58.200 -0.230 0.000 1.005 97 S CB -0.096 63.041 63.200 -0.105 0.000 0.867 97 S HN 0.093 nan 8.310 nan 0.000 0.449 98 K N 1.252 121.595 120.400 -0.095 0.000 2.063 98 K HA -0.159 4.160 4.320 -0.003 0.000 0.208 98 K C 2.354 178.908 176.600 -0.077 0.000 1.048 98 K CA 1.411 57.657 56.287 -0.069 0.000 0.928 98 K CB -0.244 32.231 32.500 -0.043 0.000 0.713 98 K HN 0.361 nan 8.250 nan 0.000 0.442 99 Q N 0.512 120.260 119.800 -0.087 0.000 2.112 99 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 99 Q C 1.464 177.406 176.000 -0.097 0.000 0.987 99 Q CA 1.734 57.490 55.803 -0.079 0.000 0.858 99 Q CB 0.124 28.818 28.738 -0.073 0.000 0.905 99 Q HN 0.235 nan 8.270 nan 0.000 0.420 100 E N 0.014 120.121 120.200 -0.156 0.000 2.170 100 E HA -0.063 4.286 4.350 -0.003 0.000 0.191 100 E C 2.090 178.624 176.600 -0.109 0.000 0.981 100 E CA 0.521 56.828 56.400 -0.154 0.000 0.830 100 E CB 0.039 29.578 29.700 -0.268 0.000 0.775 100 E HN 0.454 nan 8.360 nan 0.000 0.470 101 L N 1.121 122.281 121.223 -0.104 0.000 2.156 101 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 101 L C 1.531 178.372 176.870 -0.050 0.000 1.095 101 L CA 0.790 55.588 54.840 -0.070 0.000 0.770 101 L CB -0.095 41.927 42.059 -0.062 0.000 0.914 101 L HN -0.079 nan 8.230 nan 0.000 0.439 102 D N 0.089 120.460 120.400 -0.049 0.000 2.378 102 D HA -0.109 4.529 4.640 -0.003 0.000 0.222 102 D C 1.679 177.961 176.300 -0.031 0.000 0.980 102 D CA 0.861 54.841 54.000 -0.034 0.000 0.907 102 D CB 0.081 40.862 40.800 -0.031 0.000 0.899 102 D HN 0.263 nan 8.370 nan 0.000 0.527 103 K N 0.015 120.393 120.400 -0.037 0.000 2.404 103 K HA 0.064 4.382 4.320 -0.003 0.000 0.194 103 K C 0.394 176.977 176.600 -0.028 0.000 1.023 103 K CA 0.159 56.427 56.287 -0.031 0.000 1.094 103 K CB 0.668 33.147 32.500 -0.035 0.000 0.841 103 K HN -0.085 nan 8.250 nan 0.000 0.523 104 K N 1.202 121.585 120.400 -0.029 0.000 2.156 104 K HA 0.247 4.565 4.320 -0.003 0.000 0.250 104 K C -0.550 176.039 176.600 -0.018 0.000 0.955 104 K CA -0.981 55.291 56.287 -0.025 0.000 0.855 104 K CB 1.776 34.260 32.500 -0.027 0.000 1.101 104 K HN -0.102 nan 8.250 nan 0.000 0.434 105 L N 2.667 123.880 121.223 -0.015 0.000 2.331 105 L HA 0.191 4.529 4.340 -0.003 0.000 0.278 105 L C -0.153 176.715 176.870 -0.005 0.000 1.106 105 L CA 0.035 54.870 54.840 -0.008 0.000 0.824 105 L CB 0.393 42.448 42.059 -0.006 0.000 1.142 105 L HN 0.418 nan 8.230 nan 0.000 0.443 106 N N 4.610 123.310 118.700 -0.001 0.000 2.483 106 N HA 0.189 4.927 4.740 -0.003 0.000 0.269 106 N C 0.923 176.437 175.510 0.008 0.000 1.209 106 N CA -0.404 52.647 53.050 0.002 0.000 0.969 106 N CB 1.355 39.843 38.487 0.001 0.000 1.173 106 N HN 0.690 nan 8.380 nan 0.000 0.475 107 L N 1.123 122.352 121.223 0.009 0.000 2.156 107 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 107 L C 1.686 178.565 176.870 0.016 0.000 1.095 107 L CA 1.178 56.026 54.840 0.014 0.000 0.770 107 L CB -0.157 41.910 42.059 0.014 0.000 0.914 107 L HN 0.387 nan 8.230 nan 0.000 0.439 108 K N 0.225 120.632 120.400 0.012 0.000 2.280 108 K HA 0.060 4.378 4.320 -0.003 0.000 0.202 108 K C 0.693 177.301 176.600 0.014 0.000 1.047 108 K CA 0.682 56.977 56.287 0.012 0.000 0.942 108 K CB -0.270 32.235 32.500 0.009 0.000 0.739 108 K HN 0.414 nan 8.250 nan 0.000 0.457 109 G N -2.380 106.429 108.800 0.015 0.000 2.355 109 G HA2 0.370 4.328 3.960 -0.003 0.000 0.619 109 G HA3 0.370 4.328 3.960 -0.003 0.000 0.619 109 G C -0.248 174.661 174.900 0.014 0.000 1.337 109 G CA -0.746 44.365 45.100 0.018 0.000 0.993 109 G HN 0.473 nan 8.290 nan 0.000 0.599 110 G N -2.410 106.400 108.800 0.016 0.000 2.435 110 G HA2 0.686 4.644 3.960 -0.003 0.000 0.296 110 G HA3 0.686 4.644 3.960 -0.003 0.000 0.296 110 G C -1.722 173.186 174.900 0.014 0.000 1.240 110 G CA 0.539 45.646 45.100 0.012 0.000 0.872 110 G HN 1.776 nan 8.290 nan 0.000 0.480 111 V N 1.746 121.666 119.914 0.010 0.000 2.482 111 V HA 0.510 4.629 4.120 -0.003 0.000 0.295 111 V C -0.142 175.954 176.094 0.004 0.000 1.026 111 V CA -0.686 61.620 62.300 0.010 0.000 0.856 111 V CB 1.470 33.298 31.823 0.008 0.000 1.001 111 V HN 0.651 nan 8.190 nan 0.000 0.424 112 M N 3.644 123.247 119.600 0.006 0.000 2.211 112 M HA 0.292 4.770 4.480 -0.003 0.000 0.356 112 M C 1.051 177.349 176.300 -0.004 0.000 1.216 112 M CA 0.131 55.432 55.300 0.001 0.000 1.134 112 M CB 1.282 33.885 32.600 0.006 0.000 1.564 112 M HN 0.854 nan 8.290 nan 0.000 0.463 113 T N -1.526 113.024 114.554 -0.008 0.000 3.040 113 T HA 0.414 4.762 4.350 -0.003 0.000 0.266 113 T C 0.631 175.324 174.700 -0.012 0.000 1.005 113 T CA 0.021 62.114 62.100 -0.010 0.000 0.906 113 T CB 0.312 69.174 68.868 -0.010 0.000 1.082 113 T HN 0.711 nan 8.240 nan 0.000 0.531 114 G N 0.265 109.058 108.800 -0.012 0.000 3.140 114 G HA2 0.592 4.550 3.960 -0.003 0.000 0.271 114 G HA3 0.592 4.550 3.960 -0.003 0.000 0.271 114 G C -1.533 173.361 174.900 -0.010 0.000 1.370 114 G CA -0.922 44.170 45.100 -0.012 0.000 1.014 114 G HN 0.390 nan 8.290 nan 0.000 0.541 115 Q N -0.866 118.928 119.800 -0.010 0.000 2.299 115 Q HA 0.511 4.849 4.340 -0.003 0.000 0.246 115 Q C -1.300 174.692 176.000 -0.015 0.000 0.935 115 Q CA -0.600 55.200 55.803 -0.004 0.000 0.887 115 Q CB 1.349 30.086 28.738 -0.002 0.000 1.223 115 Q HN 0.360 nan 8.270 nan 0.000 0.439 116 L N 4.118 125.341 121.223 0.000 0.000 2.318 116 L HA 0.439 4.777 4.340 -0.003 0.000 0.277 116 L C -1.222 175.631 176.870 -0.028 0.000 1.008 116 L CA -0.037 54.776 54.840 -0.045 0.000 0.846 116 L CB 1.057 43.111 42.059 -0.007 0.000 1.220 116 L HN 0.520 nan 8.230 nan 0.000 0.423 117 K N 4.331 124.675 120.400 -0.094 0.000 2.118 117 K HA 0.449 4.767 4.320 -0.003 0.000 0.267 117 K C -1.325 175.196 176.600 -0.132 0.000 0.991 117 K CA -0.413 55.859 56.287 -0.025 0.000 0.916 117 K CB 1.330 33.818 32.500 -0.020 0.000 1.041 117 K HN 0.377 nan 8.250 nan 0.000 0.455 118 F N 1.598 121.552 119.950 0.006 0.000 2.467 118 F HA 0.330 4.855 4.527 -0.003 0.000 0.336 118 F C 0.202 176.008 175.800 0.010 0.000 1.123 118 F CA -0.632 57.374 58.000 0.010 0.000 0.964 118 F CB 1.622 40.631 39.000 0.014 0.000 1.136 118 F HN 0.188 nan 8.300 nan 0.000 0.447 119 K N 3.857 124.347 120.400 0.149 0.000 2.895 119 K HA 0.318 4.636 4.320 -0.003 0.000 0.191 119 K C -2.609 174.047 176.600 0.093 0.000 1.117 119 K CA -1.537 54.809 56.287 0.098 0.000 0.988 119 K CB 0.935 33.464 32.500 0.048 0.000 1.181 119 K HN 0.318 nan 8.250 nan 0.000 0.598 120 P HA -0.003 nan 4.420 nan 0.000 0.263 120 P C 0.622 177.962 177.300 0.067 0.000 1.195 120 P CA 0.039 63.201 63.100 0.103 0.000 0.762 120 P CB 1.092 32.855 31.700 0.105 0.000 0.799 121 A N 4.194 127.046 122.820 0.054 0.000 1.883 121 A HA 0.221 4.540 4.320 -0.003 0.000 0.217 121 A C 1.038 178.645 177.584 0.039 0.000 1.186 121 A CA 1.169 53.229 52.037 0.038 0.000 0.624 121 A CB -1.208 17.810 19.000 0.029 0.000 0.822 121 A HN 1.025 nan 8.150 nan 0.000 0.444 122 A N -2.576 120.270 122.820 0.044 0.000 1.937 122 A HA -0.025 4.294 4.320 -0.003 0.000 0.245 122 A C 0.798 178.398 177.584 0.026 0.000 1.310 122 A CA 0.847 52.909 52.037 0.042 0.000 0.668 122 A CB -2.347 16.681 19.000 0.046 0.000 1.247 122 A HN 0.638 nan 8.150 nan 0.000 0.260 123 T N 0.403 114.968 114.554 0.018 0.000 2.643 123 T HA 0.049 4.397 4.350 -0.003 0.000 0.264 123 T C 1.585 176.279 174.700 -0.010 0.000 1.045 123 T CA 2.433 64.532 62.100 -0.001 0.000 1.155 123 T CB -0.049 68.811 68.868 -0.013 0.000 0.863 123 T HN 1.384 nan 8.240 nan 0.000 0.420 124 V N -1.516 118.393 119.914 -0.008 0.000 3.799 124 V HA 0.425 4.543 4.120 -0.003 0.000 0.274 124 V C 0.725 176.839 176.094 0.033 0.000 1.719 124 V CA 0.263 62.560 62.300 -0.006 0.000 1.171 124 V CB 0.076 31.867 31.823 -0.053 0.000 0.963 124 V HN 0.522 nan 8.190 nan 0.000 0.383 125 A N -0.447 122.400 122.820 0.044 0.000 2.765 125 A HA -0.317 4.001 4.320 -0.003 0.000 0.286 125 A C 0.536 178.227 177.584 0.180 0.000 1.457 125 A CA 1.784 53.876 52.037 0.092 0.000 0.899 125 A CB -2.193 16.853 19.000 0.077 0.000 0.983 125 A HN 1.336 nan 8.150 nan 0.000 0.584 126 Y N -2.598 117.709 120.300 0.013 0.000 3.239 126 Y HA -0.177 4.371 4.550 -0.003 0.000 0.385 126 Y C 0.619 176.523 175.900 0.006 0.000 1.202 126 Y CA 1.449 59.554 58.100 0.010 0.000 1.317 126 Y CB -0.981 37.486 38.460 0.012 0.000 1.131 126 Y HN 1.851 nan 8.280 nan 0.000 0.514 127 S N 1.170 116.986 115.700 0.193 0.000 2.543 127 S HA 0.599 5.067 4.470 -0.003 0.000 0.273 127 S C -0.780 173.596 174.600 -0.374 0.000 1.152 127 S CA 0.303 58.479 58.200 -0.041 0.000 0.910 127 S CB 1.774 65.005 63.200 0.052 0.000 1.105 127 S HN 1.466 nan 8.310 nan 0.000 0.465 128 S N 1.631 117.197 115.700 -0.223 0.000 3.633 128 S HA -0.154 4.314 4.470 -0.003 0.000 0.637 128 S C 0.442 174.887 174.600 -0.258 0.000 2.289 128 S CA 0.506 58.557 58.200 -0.248 0.000 2.476 128 S CB -1.608 61.411 63.200 -0.303 0.000 0.330 128 S HN 2.311 nan 8.310 nan 0.000 1.787 129 S N 0.571 116.151 115.700 -0.200 0.000 3.305 129 S HA 0.395 4.863 4.470 -0.003 0.000 0.248 129 S C 0.559 175.114 174.600 -0.075 0.000 1.288 129 S CA 0.948 59.087 58.200 -0.101 0.000 1.249 129 S CB -0.146 63.012 63.200 -0.071 0.000 1.116 129 S HN 1.382 nan 8.310 nan 0.000 0.465 130 T N -1.668 112.840 114.554 -0.077 0.000 4.441 130 T HA 0.364 4.713 4.350 -0.003 0.000 0.323 130 T C 0.340 175.096 174.700 0.093 0.000 0.885 130 T CA 0.114 62.233 62.100 0.032 0.000 0.878 130 T CB -0.544 68.392 68.868 0.114 0.000 1.042 130 T HN 0.567 nan 8.240 nan 0.000 0.485 131 G N -0.349 108.473 108.800 0.037 0.000 2.887 131 G HA2 0.774 4.732 3.960 -0.003 0.000 0.277 131 G HA3 0.774 4.732 3.960 -0.003 0.000 0.277 131 G C 0.370 175.297 174.900 0.045 0.000 1.346 131 G CA -0.315 44.835 45.100 0.084 0.000 1.058 131 G HN 1.378 nan 8.290 nan 0.000 0.535 132 G N -2.655 106.168 108.800 0.038 0.000 2.712 132 G HA2 0.386 4.344 3.960 -0.003 0.000 0.686 132 G HA3 0.386 4.344 3.960 -0.003 0.000 0.686 132 G C 0.746 175.631 174.900 -0.026 0.000 1.181 132 G CA 0.299 45.396 45.100 -0.005 0.000 0.762 132 G HN 1.737 nan 8.290 nan 0.000 0.641 133 A N 0.218 122.978 122.820 -0.100 0.000 1.929 133 A HA 0.473 4.791 4.320 -0.003 0.000 0.216 133 A C 1.310 178.730 177.584 -0.273 0.000 1.176 133 A CA 2.164 54.107 52.037 -0.157 0.000 0.628 133 A CB 0.142 18.951 19.000 -0.317 0.000 0.816 133 A HN 1.759 nan 8.150 nan 0.000 0.444 134 V N 1.644 121.361 119.914 -0.329 0.000 2.378 134 V HA 0.325 4.443 4.120 -0.003 0.000 0.288 134 V C -0.801 175.235 176.094 -0.098 0.000 1.016 134 V CA -0.860 61.296 62.300 -0.240 0.000 0.840 134 V CB 1.349 32.975 31.823 -0.328 0.000 0.994 134 V HN 0.500 nan 8.190 nan 0.000 0.431 135 N N 5.489 124.169 118.700 -0.033 0.000 2.407 135 N HA 0.549 5.287 4.740 -0.003 0.000 0.277 135 N C -1.309 174.203 175.510 0.003 0.000 0.995 135 N CA -0.370 52.675 53.050 -0.008 0.000 0.903 135 N CB 1.781 40.276 38.487 0.014 0.000 1.218 135 N HN 0.590 nan 8.380 nan 0.000 0.487 136 I N 1.988 122.559 120.570 0.000 0.000 2.382 136 I HA 0.194 4.363 4.170 -0.003 0.000 0.286 136 I C -0.492 175.630 176.117 0.007 0.000 1.002 136 I CA -0.781 60.523 61.300 0.007 0.000 1.135 136 I CB 1.771 39.775 38.000 0.006 0.000 1.288 136 I HN 0.303 nan 8.210 nan 0.000 0.448 137 D N 7.674 128.080 120.400 0.010 0.000 2.414 137 D HA 0.347 4.985 4.640 -0.003 0.000 0.232 137 D C -0.033 176.271 176.300 0.007 0.000 1.070 137 D CA -0.285 53.719 54.000 0.006 0.000 0.839 137 D CB 1.504 42.309 40.800 0.008 0.000 1.079 137 D HN 0.446 nan 8.370 nan 0.000 0.521 138 L N 2.719 123.944 121.223 0.004 0.000 2.928 138 L HA 0.173 4.511 4.340 -0.003 0.000 0.246 138 L C 1.752 178.622 176.870 0.000 0.000 1.239 138 L CA -0.226 54.617 54.840 0.004 0.000 1.035 138 L CB 0.211 42.274 42.059 0.006 0.000 1.360 138 L HN 0.184 nan 8.230 nan 0.000 0.529 139 S N -0.354 115.344 115.700 -0.002 0.000 2.447 139 S HA -0.077 4.391 4.470 -0.003 0.000 0.233 139 S C 1.715 176.313 174.600 -0.004 0.000 1.006 139 S CA 1.169 59.366 58.200 -0.006 0.000 0.957 139 S CB 0.095 63.291 63.200 -0.007 0.000 0.773 139 S HN 0.440 nan 8.310 nan 0.000 0.507 140 S N 0.135 115.834 115.700 -0.000 0.000 2.629 140 S HA 0.223 4.691 4.470 -0.003 0.000 0.236 140 S C 0.316 174.916 174.600 0.001 0.000 1.010 140 S CA -0.311 57.889 58.200 0.000 0.000 0.981 140 S CB 0.915 64.116 63.200 0.002 0.000 0.919 140 S HN 0.486 nan 8.310 nan 0.000 0.514 141 T N 1.527 116.082 114.554 0.002 0.000 2.901 141 T HA 0.426 4.774 4.350 -0.003 0.000 0.293 141 T C -0.214 174.487 174.700 0.002 0.000 1.084 141 T CA -0.942 61.160 62.100 0.003 0.000 1.008 141 T CB 1.221 70.092 68.868 0.005 0.000 1.170 141 T HN 0.260 nan 8.240 nan 0.000 0.509 142 R N 1.388 121.889 120.500 0.002 0.000 2.552 142 R HA 0.466 4.804 4.340 -0.003 0.000 0.314 142 R C 0.826 177.127 176.300 0.002 0.000 1.041 142 R CA -0.812 55.289 56.100 0.002 0.000 1.076 142 R CB 0.106 30.406 30.300 0.000 0.000 1.290 142 R HN 0.491 nan 8.270 nan 0.000 0.563 143 G N 0.530 109.332 108.800 0.003 0.000 2.583 143 G HA2 0.617 4.576 3.960 -0.003 0.000 0.280 143 G HA3 0.617 4.576 3.960 -0.003 0.000 0.280 143 G C -0.717 174.187 174.900 0.005 0.000 1.376 143 G CA -0.556 44.546 45.100 0.003 0.000 1.043 143 G HN 0.298 nan 8.290 nan 0.000 0.538 144 A N -1.604 121.219 122.820 0.005 0.000 2.252 144 A HA 0.704 5.022 4.320 -0.003 0.000 0.305 144 A C 1.252 178.844 177.584 0.014 0.000 1.097 144 A CA 0.397 52.439 52.037 0.009 0.000 0.849 144 A CB 0.974 19.978 19.000 0.006 0.000 1.142 144 A HN 1.168 nan 8.150 nan 0.000 0.499 145 G N -1.032 107.778 108.800 0.016 0.000 2.615 145 G HA2 0.386 4.344 3.960 -0.003 0.000 0.213 145 G HA3 0.386 4.344 3.960 -0.003 0.000 0.213 145 G C -0.102 174.812 174.900 0.023 0.000 1.215 145 G CA 0.670 45.780 45.100 0.018 0.000 0.843 145 G HN 0.733 nan 8.290 nan 0.000 0.571 146 V N 0.749 120.677 119.914 0.024 0.000 2.487 146 V HA 0.577 4.695 4.120 -0.003 0.000 0.298 146 V C -0.878 175.243 176.094 0.045 0.000 1.028 146 V CA -0.601 61.719 62.300 0.033 0.000 0.860 146 V CB 1.943 33.780 31.823 0.023 0.000 0.991 146 V HN 0.068 nan 8.190 nan 0.000 0.427 147 V N 5.829 125.786 119.914 0.070 0.000 2.407 147 V HA 0.545 4.663 4.120 -0.003 0.000 0.291 147 V C -0.574 175.626 176.094 0.177 0.000 1.018 147 V CA -0.488 61.875 62.300 0.106 0.000 0.842 147 V CB 2.066 33.946 31.823 0.094 0.000 0.996 147 V HN 0.610 nan 8.190 nan 0.000 0.426 148 V N 6.715 126.734 119.914 0.176 0.000 2.443 148 V HA 0.632 4.750 4.120 -0.003 0.000 0.293 148 V C -0.971 175.260 176.094 0.228 0.000 1.021 148 V CA -0.709 61.682 62.300 0.152 0.000 0.848 148 V CB 1.319 33.178 31.823 0.060 0.000 0.998 148 V HN 0.872 nan 8.190 nan 0.000 0.424 149 Y N 1.644 121.943 120.300 -0.001 0.000 2.588 149 Y HA 0.879 5.427 4.550 -0.003 0.000 0.343 149 Y C -0.496 175.402 175.900 -0.004 0.000 1.065 149 Y CA -1.654 56.443 58.100 -0.004 0.000 1.038 149 Y CB 2.088 40.545 38.460 -0.005 0.000 1.297 149 Y HN 0.433 nan 8.280 nan 0.000 0.467 150 S N 0.800 116.539 115.700 0.065 0.000 2.677 150 S HA 0.393 4.861 4.470 -0.003 0.000 0.283 150 S C -1.510 173.120 174.600 0.051 0.000 1.159 150 S CA -0.604 57.586 58.200 -0.016 0.000 1.001 150 S CB 0.681 63.862 63.200 -0.031 0.000 1.032 150 S HN 0.737 nan 8.310 nan 0.000 0.487 151 D N 2.861 123.291 120.400 0.050 0.000 2.525 151 D HA 0.286 4.924 4.640 -0.003 0.000 0.229 151 D C -0.201 176.110 176.300 0.019 0.000 1.202 151 D CA -0.043 53.988 54.000 0.051 0.000 0.828 151 D CB 0.149 40.995 40.800 0.077 0.000 1.008 151 D HN 0.421 nan 8.370 nan 0.000 0.493 152 N N 0.310 119.012 118.700 0.003 0.000 2.508 152 N HA 0.078 4.816 4.740 -0.003 0.000 0.285 152 N C 0.765 176.273 175.510 -0.004 0.000 1.144 152 N CA -0.198 52.848 53.050 -0.006 0.000 0.978 152 N CB 1.188 39.665 38.487 -0.016 0.000 1.180 152 N HN -0.147 nan 8.380 nan 0.000 0.484 153 D N -0.341 120.056 120.400 -0.005 0.000 2.224 153 D HA -0.050 4.588 4.640 -0.003 0.000 0.205 153 D C 0.252 176.548 176.300 -0.007 0.000 0.965 153 D CA 1.162 55.158 54.000 -0.006 0.000 0.852 153 D CB 0.145 40.941 40.800 -0.006 0.000 0.947 153 D HN 0.688 nan 8.370 nan 0.000 0.494 154 T N -3.576 110.974 114.554 -0.008 0.000 2.711 154 T HA 0.516 4.864 4.350 -0.003 0.000 0.302 154 T C -0.779 173.916 174.700 -0.009 0.000 1.373 154 T CA -0.832 61.263 62.100 -0.008 0.000 1.000 154 T CB 2.845 71.710 68.868 -0.006 0.000 1.483 154 T HN -0.036 nan 8.240 nan 0.000 0.499 155 S N -1.550 114.145 115.700 -0.009 0.000 2.615 155 S HA 0.472 4.940 4.470 -0.003 0.000 0.268 155 S C -1.415 173.181 174.600 -0.008 0.000 1.146 155 S CA -0.525 57.669 58.200 -0.010 0.000 0.818 155 S CB 1.620 64.812 63.200 -0.013 0.000 1.111 155 S HN 0.725 nan 8.310 nan 0.000 0.465 156 D N 0.779 121.174 120.400 -0.008 0.000 2.363 156 D HA 0.366 5.004 4.640 -0.003 0.000 0.214 156 D C 0.389 176.686 176.300 -0.006 0.000 1.093 156 D CA 0.595 54.591 54.000 -0.006 0.000 0.837 156 D CB 0.827 41.623 40.800 -0.006 0.000 0.948 156 D HN 0.618 nan 8.370 nan 0.000 0.507 157 G N 0.954 109.749 108.800 -0.008 0.000 2.684 157 G HA2 0.541 4.499 3.960 -0.003 0.000 0.290 157 G HA3 0.541 4.499 3.960 -0.003 0.000 0.290 157 G C -2.781 172.115 174.900 -0.007 0.000 1.425 157 G CA -0.882 44.214 45.100 -0.007 0.000 0.822 157 G HN -0.183 nan 8.290 nan 0.000 0.482 158 P HA 0.430 nan 4.420 nan 0.000 0.280 158 P C 0.424 177.721 177.300 -0.005 0.000 1.272 158 P CA -0.670 62.428 63.100 -0.003 0.000 0.819 158 P CB 1.959 33.658 31.700 -0.001 0.000 1.122 159 L N -0.492 120.730 121.223 -0.002 0.000 2.005 159 L HA 0.110 4.448 4.340 -0.003 0.000 0.207 159 L C 1.642 178.512 176.870 0.000 0.000 1.072 159 L CA 1.822 56.661 54.840 -0.001 0.000 0.744 159 L CB -0.593 41.472 42.059 0.009 0.000 0.895 159 L HN 0.515 nan 8.230 nan 0.000 0.433 160 M N -1.578 118.024 119.600 0.004 0.000 2.386 160 M HA 0.475 4.953 4.480 -0.003 0.000 0.293 160 M C -1.120 175.181 176.300 0.002 0.000 1.120 160 M CA -0.241 55.062 55.300 0.004 0.000 0.909 160 M CB 2.051 34.656 32.600 0.007 0.000 1.661 160 M HN -0.097 nan 8.290 nan 0.000 0.452 161 S N 5.276 120.976 115.700 0.000 0.000 2.571 161 S HA 0.770 5.238 4.470 -0.003 0.000 0.284 161 S C -1.675 172.921 174.600 -0.006 0.000 1.128 161 S CA -0.710 57.489 58.200 -0.003 0.000 0.970 161 S CB 1.203 64.400 63.200 -0.005 0.000 1.039 161 S HN 0.792 nan 8.310 nan 0.000 0.485 162 L N 4.517 125.736 121.223 -0.008 0.000 2.362 162 L HA 0.716 5.054 4.340 -0.003 0.000 0.275 162 L C -0.054 176.798 176.870 -0.030 0.000 0.998 162 L CA -0.763 54.067 54.840 -0.015 0.000 0.820 162 L CB 1.998 44.056 42.059 -0.001 0.000 1.270 162 L HN 0.634 nan 8.230 nan 0.000 0.415 163 R N 1.594 122.060 120.500 -0.057 0.000 2.522 163 R HA 0.573 4.911 4.340 -0.003 0.000 0.283 163 R C -1.263 174.947 176.300 -0.150 0.000 1.074 163 R CA -0.326 55.727 56.100 -0.078 0.000 0.925 163 R CB 2.195 32.460 30.300 -0.059 0.000 1.205 163 R HN 0.782 nan 8.270 nan 0.000 0.436 164 T N 0.242 114.686 114.554 -0.184 0.000 2.888 164 T HA 0.507 4.855 4.350 -0.003 0.000 0.284 164 T C 0.718 175.289 174.700 -0.216 0.000 1.017 164 T CA -0.466 61.427 62.100 -0.344 0.000 1.022 164 T CB 1.979 70.573 68.868 -0.456 0.000 1.013 164 T HN 0.623 nan 8.240 nan 0.000 0.465 165 G N 1.108 109.777 108.800 -0.219 0.000 2.720 165 G HA2 0.186 4.144 3.960 -0.003 0.000 0.204 165 G HA3 0.186 4.144 3.960 -0.003 0.000 0.204 165 G C 0.401 175.274 174.900 -0.046 0.000 1.113 165 G CA -0.246 44.792 45.100 -0.102 0.000 0.805 165 G HN 0.541 nan 8.290 nan 0.000 0.536 166 K N 1.165 121.551 120.400 -0.023 0.000 2.185 166 K HA 0.285 4.603 4.320 -0.003 0.000 0.271 166 K C 0.480 177.125 176.600 0.075 0.000 1.013 166 K CA -0.549 55.764 56.287 0.043 0.000 0.943 166 K CB 1.735 34.288 32.500 0.089 0.000 0.998 166 K HN -0.056 nan 8.250 nan 0.000 0.468 167 E N 0.924 121.159 120.200 0.059 0.000 2.511 167 E HA -0.059 4.289 4.350 -0.003 0.000 0.196 167 E C 0.695 177.338 176.600 0.071 0.000 1.066 167 E CA 0.621 57.056 56.400 0.058 0.000 0.871 167 E CB 0.138 29.859 29.700 0.035 0.000 0.863 167 E HN 0.671 nan 8.360 nan 0.000 0.520 168 T N -2.469 112.139 114.554 0.089 0.000 3.092 168 T HA 0.128 4.477 4.350 -0.003 0.000 0.258 168 T C 0.489 175.245 174.700 0.093 0.000 1.031 168 T CA -0.594 61.548 62.100 0.069 0.000 0.925 168 T CB -0.507 68.390 68.868 0.047 0.000 1.036 168 T HN -0.086 nan 8.240 nan 0.000 0.544 169 F N 5.393 125.338 119.950 -0.008 0.000 2.557 169 F HA 0.211 4.736 4.527 -0.003 0.000 0.384 169 F C 0.938 176.728 175.800 -0.017 0.000 1.057 169 F CA -1.194 56.800 58.000 -0.011 0.000 1.169 169 F CB 0.413 39.408 39.000 -0.008 0.000 1.070 169 F HN 0.251 nan 8.300 nan 0.000 0.554 170 N N 4.258 122.659 118.700 -0.499 0.000 2.327 170 N HA 0.056 4.794 4.740 -0.003 0.000 0.231 170 N C -0.466 174.780 175.510 -0.440 0.000 1.130 170 N CA -0.103 52.734 53.050 -0.355 0.000 0.845 170 N CB 0.021 38.358 38.487 -0.249 0.000 1.073 170 N HN 0.476 nan 8.380 nan 0.000 0.496 171 Q N -0.110 119.315 119.800 -0.625 0.000 2.496 171 Q HA 0.452 4.790 4.340 -0.003 0.000 0.286 171 Q C -0.500 175.502 176.000 0.004 0.000 1.103 171 Q CA -0.606 55.012 55.803 -0.308 0.000 0.813 171 Q CB 1.992 30.529 28.738 -0.335 0.000 1.444 171 Q HN 0.265 nan 8.270 nan 0.000 0.443 172 S N -0.493 115.211 115.700 0.007 0.000 2.646 172 S HA 0.566 5.034 4.470 -0.003 0.000 0.276 172 S C 0.848 175.540 174.600 0.154 0.000 1.222 172 S CA -0.126 58.124 58.200 0.084 0.000 1.014 172 S CB 1.391 64.617 63.200 0.043 0.000 0.991 172 S HN 0.720 nan 8.310 nan 0.000 0.533 173 A N 0.764 123.665 122.820 0.135 0.000 1.841 173 A HA 0.208 4.526 4.320 -0.003 0.000 0.214 173 A C 0.608 178.257 177.584 0.108 0.000 1.195 173 A CA 1.075 53.175 52.037 0.106 0.000 0.611 173 A CB -0.514 18.526 19.000 0.067 0.000 0.835 173 A HN 0.720 nan 8.150 nan 0.000 0.443 174 L N -2.062 119.233 121.223 0.120 0.000 2.386 174 L HA 0.718 5.056 4.340 -0.003 0.000 0.271 174 L C -1.531 175.472 176.870 0.221 0.000 0.993 174 L CA -0.574 54.345 54.840 0.132 0.000 0.819 174 L CB 2.065 44.172 42.059 0.080 0.000 1.294 174 L HN 0.235 nan 8.230 nan 0.000 0.414 175 F N 5.434 125.398 119.950 0.023 0.000 2.562 175 F HA 0.711 5.237 4.527 -0.003 0.000 0.319 175 F C -1.512 174.302 175.800 0.024 0.000 1.154 175 F CA -0.749 57.264 58.000 0.022 0.000 0.931 175 F CB 1.766 40.778 39.000 0.020 0.000 1.198 175 F HN 0.157 nan 8.300 nan 0.000 0.444 176 V N 5.562 125.189 119.914 -0.478 0.000 2.444 176 V HA 0.321 4.439 4.120 -0.003 0.000 0.294 176 V C -0.975 174.796 176.094 -0.538 0.000 1.022 176 V CA -0.722 61.339 62.300 -0.398 0.000 0.850 176 V CB 1.555 33.275 31.823 -0.170 0.000 0.992 176 V HN 0.652 nan 8.190 nan 0.000 0.426 177 D N 3.736 123.865 120.400 -0.452 0.000 2.392 177 D HA 0.281 4.919 4.640 -0.003 0.000 0.228 177 D C -1.559 174.699 176.300 -0.069 0.000 1.074 177 D CA -0.230 53.588 54.000 -0.304 0.000 0.838 177 D CB 1.280 41.912 40.800 -0.281 0.000 1.067 177 D HN 0.506 nan 8.370 nan 0.000 0.511 178 Y N 3.061 123.273 120.300 -0.147 0.000 2.350 178 Y HA 0.382 4.930 4.550 -0.003 0.000 0.338 178 Y C -0.881 174.981 175.900 -0.064 0.000 0.961 178 Y CA -0.700 57.343 58.100 -0.095 0.000 1.100 178 Y CB 1.227 39.636 38.460 -0.084 0.000 1.179 178 Y HN 0.090 nan 8.280 nan 0.000 0.454 179 K N 4.744 124.675 120.400 -0.782 0.000 2.463 179 K HA 0.759 5.077 4.320 -0.003 0.000 0.255 179 K C -0.673 175.365 176.600 -0.936 0.000 0.942 179 K CA -0.673 55.256 56.287 -0.597 0.000 0.814 179 K CB 1.956 34.272 32.500 -0.306 0.000 1.122 179 K HN 0.948 nan 8.250 nan 0.000 0.425 180 G N -0.314 108.138 108.800 -0.579 0.000 2.335 180 G HA2 0.060 4.018 3.960 -0.003 0.000 0.291 180 G HA3 0.060 4.018 3.960 -0.003 0.000 0.291 180 G C -0.063 174.851 174.900 0.023 0.000 1.261 180 G CA -0.082 44.841 45.100 -0.295 0.000 0.871 180 G HN 0.384 nan 8.290 nan 0.000 0.491 181 T N -2.754 111.860 114.554 0.101 0.000 3.040 181 T HA 0.451 4.799 4.350 -0.003 0.000 0.266 181 T C 0.892 175.655 174.700 0.105 0.000 1.005 181 T CA 1.542 63.693 62.100 0.086 0.000 0.906 181 T CB 0.436 69.329 68.868 0.042 0.000 1.082 181 T HN 0.828 nan 8.240 nan 0.000 0.531 182 T N 0.984 115.637 114.554 0.165 0.000 2.644 182 T HA 0.436 4.784 4.350 -0.003 0.000 0.253 182 T C -0.989 173.711 174.700 0.000 0.000 0.910 182 T CA -0.850 61.296 62.100 0.077 0.000 1.066 182 T CB 0.957 69.860 68.868 0.058 0.000 1.484 182 T HN 0.168 nan 8.240 nan 0.000 0.560 183 N N 1.239 119.882 118.700 -0.095 0.000 2.444 183 N HA 0.369 5.108 4.740 -0.003 0.000 0.271 183 N C 0.922 176.170 175.510 -0.436 0.000 1.069 183 N CA 0.133 53.066 53.050 -0.196 0.000 0.965 183 N CB 1.583 39.996 38.487 -0.123 0.000 1.092 183 N HN 0.685 nan 8.380 nan 0.000 0.476 184 A N 3.083 125.513 122.820 -0.649 0.000 1.859 184 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 184 A C 0.831 178.157 177.584 -0.431 0.000 1.198 184 A CA 1.315 52.813 52.037 -0.899 0.000 0.629 184 A CB -0.129 18.529 19.000 -0.569 0.000 0.830 184 A HN 0.451 nan 8.150 nan 0.000 0.446 185 V N 0.720 120.483 119.914 -0.252 0.000 2.448 185 V HA 0.403 4.521 4.120 -0.003 0.000 0.295 185 V C -0.946 175.079 176.094 -0.115 0.000 1.025 185 V CA -0.718 61.494 62.300 -0.147 0.000 0.859 185 V CB 1.387 33.152 31.823 -0.096 0.000 0.988 185 V HN 0.512 nan 8.190 nan 0.000 0.431 186 N N 5.153 123.799 118.700 -0.090 0.000 2.524 186 N HA 0.525 5.264 4.740 -0.003 0.000 0.261 186 N C -1.091 174.394 175.510 -0.041 0.000 0.998 186 N CA -0.341 52.670 53.050 -0.065 0.000 0.915 186 N CB 1.001 39.450 38.487 -0.064 0.000 1.187 186 N HN 0.602 nan 8.380 nan 0.000 0.507 187 I N 1.700 122.251 120.570 -0.031 0.000 2.377 187 I HA 0.616 4.784 4.170 -0.003 0.000 0.293 187 I C -0.148 175.961 176.117 -0.013 0.000 0.987 187 I CA -1.058 60.231 61.300 -0.018 0.000 1.185 187 I CB 1.823 39.816 38.000 -0.013 0.000 1.341 187 I HN 0.488 nan 8.210 nan 0.000 0.455 188 A N 7.383 130.198 122.820 -0.009 0.000 2.411 188 A HA 0.585 4.903 4.320 -0.003 0.000 0.285 188 A C -0.666 176.918 177.584 -0.000 0.000 1.129 188 A CA -0.505 51.529 52.037 -0.005 0.000 0.736 188 A CB 1.223 20.218 19.000 -0.008 0.000 1.186 188 A HN 0.832 nan 8.150 nan 0.000 0.445 189 M N 4.492 124.095 119.600 0.005 0.000 2.206 189 M HA 0.336 4.814 4.480 -0.003 0.000 0.353 189 M C -0.117 176.192 176.300 0.015 0.000 1.242 189 M CA -0.643 54.662 55.300 0.008 0.000 1.179 189 M CB 0.173 32.779 32.600 0.011 0.000 1.374 189 M HN 0.617 nan 8.290 nan 0.000 0.427 190 R N 2.981 123.482 120.500 0.003 0.000 2.566 190 R HA -0.080 4.258 4.340 -0.003 0.000 0.273 190 R C -0.118 176.192 176.300 0.018 0.000 0.981 190 R CA 0.247 56.345 56.100 -0.004 0.000 1.091 190 R CB -0.569 29.704 30.300 -0.045 0.000 0.924 190 R HN 0.708 nan 8.270 nan 0.000 0.411 191 H N 0.626 119.683 119.070 -0.021 0.000 3.325 191 H HA 0.286 4.841 4.556 -0.003 0.000 0.242 191 H C 0.061 175.374 175.328 -0.025 0.000 1.117 191 H CA 0.054 56.089 56.048 -0.023 0.000 1.470 191 H CB -0.158 29.590 29.762 -0.023 0.000 1.573 191 H HN 0.657 nan 8.280 nan 0.000 0.501 192 A N 3.978 126.821 122.820 0.038 0.000 2.609 192 A HA 0.009 4.327 4.320 -0.003 0.000 0.235 192 A C 1.211 178.779 177.584 -0.028 0.000 1.092 192 A CA 0.868 52.894 52.037 -0.018 0.000 0.780 192 A CB -0.169 18.822 19.000 -0.016 0.000 1.031 192 A HN 0.924 nan 8.150 nan 0.000 0.515 193 T N -0.343 114.184 114.554 -0.046 0.000 3.156 193 T HA 0.122 4.470 4.350 -0.003 0.000 0.236 193 T C 0.934 175.618 174.700 -0.026 0.000 0.978 193 T CA 1.139 63.216 62.100 -0.039 0.000 1.240 193 T CB -0.324 68.514 68.868 -0.049 0.000 0.951 193 T HN 1.042 nan 8.240 nan 0.000 0.420 194 T N 2.785 117.315 114.554 -0.040 0.000 2.747 194 T HA 0.531 4.880 4.350 -0.003 0.000 0.301 194 T C -2.791 171.859 174.700 -0.083 0.000 0.952 194 T CA -1.639 60.431 62.100 -0.049 0.000 0.983 194 T CB 0.545 69.385 68.868 -0.045 0.000 0.930 194 T HN -0.036 nan 8.240 nan 0.000 0.494 195 P HA 0.323 nan 4.420 nan 0.000 0.270 195 P C -0.521 176.565 177.300 -0.357 0.000 1.223 195 P CA -0.430 62.566 63.100 -0.175 0.000 0.785 195 P CB 0.461 32.079 31.700 -0.138 0.000 0.923 196 N N -0.805 117.636 118.700 -0.433 0.000 2.525 196 N HA 0.462 5.200 4.740 -0.003 0.000 0.270 196 N C -1.386 173.750 175.510 -0.623 0.000 1.321 196 N CA -0.809 51.887 53.050 -0.591 0.000 0.797 196 N CB 0.587 38.925 38.487 -0.248 0.000 1.529 196 N HN 0.039 nan 8.380 nan 0.000 0.491 197 F N 0.172 120.133 119.950 0.019 0.000 2.883 197 F HA 0.436 4.961 4.527 -0.003 0.000 0.312 197 F C 1.103 176.912 175.800 0.015 0.000 1.246 197 F CA -0.750 57.261 58.000 0.017 0.000 1.238 197 F CB -0.757 38.251 39.000 0.013 0.000 1.195 197 F HN 0.654 nan 8.300 nan 0.000 0.526 198 S N -0.645 115.106 115.700 0.085 0.000 2.626 198 S HA 0.825 5.293 4.470 -0.003 0.000 0.243 198 S C 0.040 174.675 174.600 0.059 0.000 1.116 198 S CA -0.386 57.851 58.200 0.061 0.000 1.089 198 S CB 1.148 64.359 63.200 0.019 0.000 1.180 198 S HN 0.108 nan 8.310 nan 0.000 0.523 199 S N -1.332 114.391 115.700 0.038 0.000 2.565 199 S HA 0.691 5.159 4.470 -0.003 0.000 0.274 199 S C 0.327 174.942 174.600 0.024 0.000 1.144 199 S CA -0.369 57.852 58.200 0.035 0.000 0.849 199 S CB 1.099 64.321 63.200 0.036 0.000 1.103 199 S HN 1.007 nan 8.310 nan 0.000 0.455 200 A N 0.622 123.455 122.820 0.022 0.000 1.874 200 A HA 0.392 4.710 4.320 -0.003 0.000 0.214 200 A C 0.473 178.065 177.584 0.014 0.000 1.189 200 A CA 1.306 53.352 52.037 0.015 0.000 0.615 200 A CB -0.228 18.780 19.000 0.013 0.000 0.830 200 A HN 0.645 nan 8.150 nan 0.000 0.443 201 L N 0.629 121.861 121.223 0.016 0.000 2.376 201 L HA 0.442 4.780 4.340 -0.003 0.000 0.275 201 L C -0.837 176.045 176.870 0.019 0.000 0.987 201 L CA -0.438 54.411 54.840 0.015 0.000 0.828 201 L CB 1.446 43.512 42.059 0.012 0.000 1.249 201 L HN 0.382 nan 8.230 nan 0.000 0.409 202 N N 6.306 125.017 118.700 0.018 0.000 2.372 202 N HA 0.525 5.263 4.740 -0.003 0.000 0.285 202 N C -1.570 173.951 175.510 0.018 0.000 1.008 202 N CA -0.367 52.695 53.050 0.020 0.000 0.880 202 N CB 1.454 39.953 38.487 0.021 0.000 1.239 202 N HN 0.620 nan 8.380 nan 0.000 0.484 203 I N 2.017 122.598 120.570 0.018 0.000 2.533 203 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 203 I C -0.421 175.705 176.117 0.016 0.000 1.056 203 I CA -0.682 60.628 61.300 0.017 0.000 1.057 203 I CB 2.270 40.281 38.000 0.018 0.000 1.240 203 I HN 0.474 nan 8.210 nan 0.000 0.423 204 T N 1.072 115.634 114.554 0.014 0.000 2.921 204 T HA 0.566 4.914 4.350 -0.003 0.000 0.297 204 T C -0.693 174.014 174.700 0.012 0.000 1.013 204 T CA -0.798 61.309 62.100 0.012 0.000 0.990 204 T CB 1.810 70.685 68.868 0.011 0.000 1.023 204 T HN 0.486 nan 8.240 nan 0.000 0.447 205 S N 1.108 116.814 115.700 0.011 0.000 2.502 205 S HA 0.686 5.154 4.470 -0.003 0.000 0.304 205 S C 0.968 175.572 174.600 0.008 0.000 1.097 205 S CA -0.203 58.003 58.200 0.010 0.000 1.045 205 S CB 1.167 64.374 63.200 0.011 0.000 1.019 205 S HN 1.146 nan 8.310 nan 0.000 0.481 206 G N 2.875 111.680 108.800 0.007 0.000 3.159 206 G HA2 0.094 4.052 3.960 -0.003 0.000 0.232 206 G HA3 0.094 4.052 3.960 -0.003 0.000 0.232 206 G C 0.341 175.244 174.900 0.005 0.000 1.116 206 G CA -0.396 44.707 45.100 0.005 0.000 0.767 206 G HN 0.669 nan 8.290 nan 0.000 0.547 207 N N 1.441 120.145 118.700 0.006 0.000 2.470 207 N HA 0.096 4.834 4.740 -0.003 0.000 0.268 207 N C 1.408 176.919 175.510 0.002 0.000 1.136 207 N CA -0.027 53.027 53.050 0.005 0.000 0.961 207 N CB 0.946 39.438 38.487 0.008 0.000 1.067 207 N HN 0.480 nan 8.380 nan 0.000 0.468 208 E N 1.836 122.036 120.200 -0.001 0.000 2.385 208 E HA 0.019 4.367 4.350 -0.003 0.000 0.194 208 E C 0.120 176.715 176.600 -0.008 0.000 1.013 208 E CA 0.249 56.647 56.400 -0.005 0.000 0.866 208 E CB 0.009 29.706 29.700 -0.006 0.000 0.832 208 E HN 0.455 nan 8.360 nan 0.000 0.500 209 N N 0.986 119.683 118.700 -0.005 0.000 2.268 209 N HA 0.127 4.865 4.740 -0.003 0.000 0.204 209 N C -0.331 175.176 175.510 -0.006 0.000 1.124 209 N CA 0.497 53.543 53.050 -0.007 0.000 0.838 209 N CB 1.387 39.871 38.487 -0.005 0.000 0.994 209 N HN 0.233 nan 8.380 nan 0.000 0.489 210 G N -0.850 107.948 108.800 -0.004 0.000 2.733 210 G HA2 0.309 4.267 3.960 -0.003 0.000 0.297 210 G HA3 0.309 4.267 3.960 -0.003 0.000 0.297 210 G C -0.925 173.975 174.900 -0.000 0.000 1.422 210 G CA -0.316 44.783 45.100 -0.001 0.000 0.942 210 G HN -0.061 nan 8.290 nan 0.000 0.510 211 S N 0.351 116.052 115.700 0.001 0.000 2.549 211 S HA 0.378 4.846 4.470 -0.003 0.000 0.283 211 S C 1.741 176.347 174.600 0.010 0.000 1.320 211 S CA 0.156 58.358 58.200 0.004 0.000 1.058 211 S CB 1.505 64.708 63.200 0.005 0.000 0.882 211 S HN 1.156 nan 8.310 nan 0.000 0.498 212 A N 3.691 126.517 122.820 0.010 0.000 1.873 212 A HA -0.079 4.239 4.320 -0.003 0.000 0.218 212 A C 0.914 178.508 177.584 0.017 0.000 1.193 212 A CA 1.389 53.434 52.037 0.013 0.000 0.629 212 A CB -0.212 18.796 19.000 0.012 0.000 0.826 212 A HN 0.768 nan 8.150 nan 0.000 0.447 213 M N -0.781 118.830 119.600 0.018 0.000 2.327 213 M HA 0.476 4.954 4.480 -0.003 0.000 0.298 213 M C -1.415 174.898 176.300 0.022 0.000 1.065 213 M CA -0.384 54.928 55.300 0.021 0.000 0.916 213 M CB 1.973 34.586 32.600 0.021 0.000 1.630 213 M HN 0.367 nan 8.290 nan 0.000 0.442 214 Q N 3.535 123.351 119.800 0.025 0.000 2.312 214 Q HA 0.720 5.058 4.340 -0.003 0.000 0.263 214 Q C -1.978 174.039 176.000 0.028 0.000 0.995 214 Q CA -0.818 55.001 55.803 0.026 0.000 0.853 214 Q CB 2.188 30.942 28.738 0.027 0.000 1.300 214 Q HN 0.714 nan 8.270 nan 0.000 0.448 215 L N 3.353 124.592 121.223 0.028 0.000 2.476 215 L HA 0.593 4.931 4.340 -0.003 0.000 0.269 215 L C -1.970 174.916 176.870 0.027 0.000 0.965 215 L CA -0.201 54.655 54.840 0.027 0.000 0.845 215 L CB 1.923 43.996 42.059 0.024 0.000 1.259 215 L HN 0.677 nan 8.230 nan 0.000 0.403 216 R N 3.297 123.813 120.500 0.027 0.000 2.532 216 R HA 0.863 5.201 4.340 -0.003 0.000 0.297 216 R C -0.947 175.367 176.300 0.024 0.000 0.984 216 R CA -0.344 55.772 56.100 0.027 0.000 0.884 216 R CB 1.926 32.243 30.300 0.028 0.000 1.182 216 R HN 0.949 nan 8.270 nan 0.000 0.442 217 G N 0.255 109.069 108.800 0.022 0.000 2.642 217 G HA2 0.356 4.314 3.960 -0.003 0.000 0.293 217 G HA3 0.356 4.314 3.960 -0.003 0.000 0.293 217 G C -0.937 173.974 174.900 0.018 0.000 1.341 217 G CA -0.656 44.456 45.100 0.020 0.000 0.916 217 G HN 0.507 nan 8.290 nan 0.000 0.474 218 S N 0.067 115.777 115.700 0.017 0.000 2.272 218 S HA 0.391 4.859 4.470 -0.003 0.000 0.207 218 S C -0.516 174.091 174.600 0.013 0.000 1.336 218 S CA -0.660 57.549 58.200 0.015 0.000 1.259 218 S CB 0.666 63.875 63.200 0.014 0.000 1.130 218 S HN 0.424 nan 8.310 nan 0.000 0.444 219 E N 1.893 122.101 120.200 0.012 0.000 2.383 219 E HA 0.281 4.630 4.350 -0.003 0.000 0.264 219 E C 0.961 177.566 176.600 0.008 0.000 1.050 219 E CA -0.346 56.061 56.400 0.011 0.000 0.896 219 E CB 0.917 30.624 29.700 0.011 0.000 0.982 219 E HN 0.495 nan 8.360 nan 0.000 0.424 220 K N 1.559 121.963 120.400 0.007 0.000 2.078 220 K HA 0.127 4.445 4.320 -0.003 0.000 0.203 220 K C 0.468 177.069 176.600 0.003 0.000 1.043 220 K CA 1.022 57.311 56.287 0.004 0.000 0.960 220 K CB 0.215 32.717 32.500 0.003 0.000 0.761 220 K HN 0.425 nan 8.250 nan 0.000 0.448 221 A N 1.284 124.106 122.820 0.004 0.000 2.674 221 A HA 0.398 4.717 4.320 -0.003 0.000 0.286 221 A C -0.567 177.020 177.584 0.005 0.000 0.980 221 A CA -0.593 51.446 52.037 0.003 0.000 1.028 221 A CB 0.176 19.177 19.000 0.001 0.000 1.199 221 A HN 0.179 nan 8.150 nan 0.000 0.499 222 L N -1.765 119.462 121.223 0.008 0.000 2.301 222 L HA 0.754 5.093 4.340 -0.003 0.000 0.249 222 L C 0.611 177.488 176.870 0.012 0.000 1.069 222 L CA -1.120 53.726 54.840 0.010 0.000 0.865 222 L CB 1.645 43.710 42.059 0.011 0.000 1.467 222 L HN 0.268 nan 8.230 nan 0.000 0.419 223 G N -0.876 107.933 108.800 0.015 0.000 2.395 223 G HA2 0.400 4.359 3.960 -0.003 0.000 0.283 223 G HA3 0.400 4.359 3.960 -0.003 0.000 0.283 223 G C 0.484 175.394 174.900 0.017 0.000 1.178 223 G CA -0.098 45.012 45.100 0.017 0.000 0.837 223 G HN 0.611 nan 8.290 nan 0.000 0.518 224 T N 1.269 115.834 114.554 0.018 0.000 2.652 224 T HA -0.178 4.171 4.350 -0.003 0.000 0.267 224 T C 0.857 175.567 174.700 0.017 0.000 1.039 224 T CA 1.079 63.189 62.100 0.018 0.000 1.153 224 T CB -0.201 68.680 68.868 0.021 0.000 0.863 224 T HN 0.242 nan 8.240 nan 0.000 0.428 225 L N 1.386 122.621 121.223 0.020 0.000 2.305 225 L HA 0.607 4.945 4.340 -0.003 0.000 0.284 225 L C -0.739 176.143 176.870 0.021 0.000 1.013 225 L CA -0.835 54.016 54.840 0.019 0.000 0.819 225 L CB 1.407 43.479 42.059 0.022 0.000 1.227 225 L HN -0.218 nan 8.230 nan 0.000 0.417 226 K N 5.959 126.370 120.400 0.019 0.000 2.367 226 K HA 0.576 4.895 4.320 -0.003 0.000 0.263 226 K C -1.427 175.188 176.600 0.024 0.000 1.000 226 K CA -0.219 56.081 56.287 0.021 0.000 0.891 226 K CB 0.559 33.069 32.500 0.018 0.000 1.117 226 K HN 0.645 nan 8.250 nan 0.000 0.443 227 I N 3.660 124.248 120.570 0.031 0.000 2.354 227 I HA 0.327 4.495 4.170 -0.003 0.000 0.292 227 I C -0.439 175.707 176.117 0.048 0.000 0.989 227 I CA -0.618 60.705 61.300 0.038 0.000 1.188 227 I CB 2.160 40.185 38.000 0.042 0.000 1.342 227 I HN 0.532 nan 8.210 nan 0.000 0.457 228 T N 4.293 118.879 114.554 0.053 0.000 2.881 228 T HA 0.246 4.594 4.350 -0.003 0.000 0.291 228 T C -0.770 173.982 174.700 0.087 0.000 0.990 228 T CA -0.455 61.682 62.100 0.063 0.000 0.976 228 T CB 0.714 69.604 68.868 0.035 0.000 0.970 228 T HN 0.421 nan 8.240 nan 0.000 0.438 229 H N 3.398 122.476 119.070 0.015 0.000 2.488 229 H HA 0.442 4.996 4.556 -0.003 0.000 0.322 229 H C -0.464 174.874 175.328 0.016 0.000 1.078 229 H CA -0.485 55.573 56.048 0.016 0.000 1.260 229 H CB 1.270 31.043 29.762 0.018 0.000 1.425 229 H HN 0.798 nan 8.280 nan 0.000 0.471 230 E N 4.473 124.449 120.200 -0.372 0.000 2.187 230 E HA 0.170 4.519 4.350 -0.003 0.000 0.268 230 E C -0.662 175.747 176.600 -0.318 0.000 0.896 230 E CA -1.132 55.149 56.400 -0.198 0.000 0.766 230 E CB 1.210 30.840 29.700 -0.115 0.000 1.142 230 E HN 0.420 nan 8.360 nan 0.000 0.408 231 N N 4.222 122.886 118.700 -0.059 0.000 2.357 231 N HA -0.030 4.709 4.740 -0.003 0.000 0.257 231 N C -1.359 174.120 175.510 -0.052 0.000 1.250 231 N CA -1.330 51.740 53.050 0.033 0.000 0.862 231 N CB 0.869 39.413 38.487 0.095 0.000 1.066 231 N HN 0.517 nan 8.380 nan 0.000 0.468 232 P HA 0.021 nan 4.420 nan 0.000 0.245 232 P C 0.014 177.201 177.300 -0.188 0.000 1.206 232 P CA 0.301 63.346 63.100 -0.092 0.000 0.781 232 P CB 0.507 32.210 31.700 0.005 0.000 0.994 233 S N -0.068 115.514 115.700 -0.195 0.000 2.671 233 S HA 0.490 4.958 4.470 -0.003 0.000 0.299 233 S C 0.925 175.436 174.600 -0.148 0.000 1.116 233 S CA -0.869 57.137 58.200 -0.324 0.000 0.912 233 S CB 0.935 63.682 63.200 -0.755 0.000 1.130 233 S HN -0.013 nan 8.310 nan 0.000 0.501 234 I N 0.144 120.631 120.570 -0.138 0.000 3.728 234 I HA 0.455 4.623 4.170 -0.003 0.000 0.307 234 I C 1.079 177.174 176.117 -0.036 0.000 1.276 234 I CA -0.451 60.809 61.300 -0.067 0.000 1.285 234 I CB -0.654 37.310 38.000 -0.060 0.000 1.038 234 I HN 0.539 nan 8.210 nan 0.000 0.445 235 G N 1.333 110.104 108.800 -0.047 0.000 2.367 235 G HA2 0.382 4.340 3.960 -0.003 0.000 0.280 235 G HA3 0.382 4.340 3.960 -0.003 0.000 0.280 235 G C 1.132 176.071 174.900 0.065 0.000 1.175 235 G CA 0.264 45.374 45.100 0.017 0.000 1.001 235 G HN 0.407 nan 8.290 nan 0.000 0.437 236 A N 3.202 126.052 122.820 0.050 0.000 1.929 236 A HA -0.223 4.095 4.320 -0.003 0.000 0.221 236 A C 1.862 179.492 177.584 0.076 0.000 1.211 236 A CA 2.220 54.289 52.037 0.054 0.000 0.657 236 A CB -0.139 18.884 19.000 0.038 0.000 0.827 236 A HN 0.681 nan 8.150 nan 0.000 0.462 237 D N -2.842 117.609 120.400 0.085 0.000 2.755 237 D HA 0.112 4.750 4.640 -0.003 0.000 0.257 237 D C 0.608 176.975 176.300 0.112 0.000 1.291 237 D CA -0.462 53.585 54.000 0.079 0.000 0.836 237 D CB -0.623 40.204 40.800 0.044 0.000 1.059 237 D HN 0.486 nan 8.370 nan 0.000 0.486 238 Y N 2.129 122.441 120.300 0.020 0.000 2.220 238 Y HA -0.080 4.468 4.550 -0.003 0.000 0.291 238 Y C 0.518 176.438 175.900 0.033 0.000 1.129 238 Y CA 1.541 59.656 58.100 0.024 0.000 1.161 238 Y CB 0.161 38.635 38.460 0.023 0.000 0.997 238 Y HN -0.016 nan 8.280 nan 0.000 0.522 239 D N 0.225 120.702 120.400 0.129 0.000 3.072 239 D HA 0.027 4.665 4.640 -0.003 0.000 0.250 239 D C 0.874 177.166 176.300 -0.013 0.000 1.304 239 D CA -0.186 53.849 54.000 0.058 0.000 0.861 239 D CB -0.655 40.288 40.800 0.239 0.000 1.062 239 D HN 0.565 nan 8.370 nan 0.000 0.481 240 K N -0.221 120.152 120.400 -0.044 0.000 2.432 240 K HA 0.010 4.328 4.320 -0.003 0.000 0.196 240 K C 0.568 177.127 176.600 -0.068 0.000 1.038 240 K CA 0.179 56.438 56.287 -0.047 0.000 0.986 240 K CB 0.030 32.509 32.500 -0.035 0.000 0.782 240 K HN -0.044 nan 8.250 nan 0.000 0.485 241 N N 1.077 119.728 118.700 -0.082 0.000 2.388 241 N HA 0.065 4.804 4.740 -0.003 0.000 0.176 241 N C 0.566 176.026 175.510 -0.083 0.000 1.062 241 N CA 0.406 53.409 53.050 -0.079 0.000 0.895 241 N CB 0.408 38.846 38.487 -0.081 0.000 1.018 241 N HN 0.264 nan 8.380 nan 0.000 0.456 242 A N 0.955 123.716 122.820 -0.099 0.000 2.346 242 A HA 0.640 4.958 4.320 -0.003 0.000 0.255 242 A C 0.135 177.593 177.584 -0.210 0.000 1.113 242 A CA 0.151 52.103 52.037 -0.142 0.000 0.798 242 A CB 0.326 19.220 19.000 -0.177 0.000 1.073 242 A HN 0.247 nan 8.150 nan 0.000 0.502 243 A N -1.915 120.770 122.820 -0.226 0.000 2.605 243 A HA 0.668 4.986 4.320 -0.003 0.000 0.294 243 A C 0.449 177.953 177.584 -0.134 0.000 1.062 243 A CA 0.171 52.101 52.037 -0.180 0.000 0.682 243 A CB 0.309 19.252 19.000 -0.094 0.000 1.278 243 A HN 2.110 nan 8.150 nan 0.000 0.410 244 A N 0.193 122.963 122.820 -0.084 0.000 1.930 244 A HA 0.423 4.742 4.320 -0.003 0.000 0.215 244 A C 0.616 178.210 177.584 0.018 0.000 1.176 244 A CA 1.934 53.975 52.037 0.007 0.000 0.632 244 A CB -0.219 18.796 19.000 0.025 0.000 0.819 244 A HN 1.817 nan 8.150 nan 0.000 0.445 245 L N 0.592 121.813 121.223 -0.003 0.000 2.491 245 L HA 0.634 4.972 4.340 -0.003 0.000 0.267 245 L C -3.040 173.826 176.870 -0.008 0.000 0.971 245 L CA -1.521 53.322 54.840 0.004 0.000 0.857 245 L CB 2.222 44.287 42.059 0.010 0.000 1.226 245 L HN 0.020 nan 8.230 nan 0.000 0.408 246 P HA 0.547 nan 4.420 nan 0.000 0.307 246 P C -1.473 175.825 177.300 -0.004 0.000 1.450 246 P CA -0.510 62.583 63.100 -0.011 0.000 1.026 246 P CB 1.687 33.378 31.700 -0.015 0.000 1.040 247 L N 1.379 122.599 121.223 -0.005 0.000 2.375 247 L HA 0.759 5.097 4.340 -0.003 0.000 0.268 247 L C -0.053 176.814 176.870 -0.005 0.000 1.058 247 L CA -0.649 54.191 54.840 -0.001 0.000 0.803 247 L CB 1.250 43.312 42.059 0.003 0.000 1.212 247 L HN 0.303 nan 8.230 nan 0.000 0.451 248 D N 1.256 121.654 120.400 -0.003 0.000 2.934 248 D HA 0.527 5.166 4.640 -0.003 0.000 0.230 248 D C -1.403 174.895 176.300 -0.003 0.000 1.204 248 D CA -0.336 53.661 54.000 -0.006 0.000 0.873 248 D CB 1.948 42.744 40.800 -0.007 0.000 1.645 248 D HN 0.389 nan 8.370 nan 0.000 0.502 249 L N 2.647 123.868 121.223 -0.004 0.000 2.318 249 L HA 0.540 4.878 4.340 -0.003 0.000 0.277 249 L C -0.063 176.804 176.870 -0.005 0.000 1.008 249 L CA -0.745 54.093 54.840 -0.003 0.000 0.846 249 L CB 1.383 43.441 42.059 -0.002 0.000 1.220 249 L HN 0.339 nan 8.230 nan 0.000 0.423 250 S N 1.328 117.025 115.700 -0.005 0.000 2.566 250 S HA 0.653 5.121 4.470 -0.003 0.000 0.298 250 S C -0.497 174.100 174.600 -0.005 0.000 1.083 250 S CA -1.070 57.126 58.200 -0.006 0.000 0.978 250 S CB 2.370 65.566 63.200 -0.006 0.000 1.073 250 S HN 0.640 nan 8.310 nan 0.000 0.491 251 K N 1.157 121.554 120.400 -0.006 0.000 2.155 251 K HA 0.382 4.700 4.320 -0.003 0.000 0.237 251 K C 0.174 176.771 176.600 -0.004 0.000 1.040 251 K CA -0.946 55.338 56.287 -0.005 0.000 0.912 251 K CB 0.636 33.133 32.500 -0.005 0.000 1.137 251 K HN 0.658 nan 8.250 nan 0.000 0.498 252 R N 0.268 120.765 120.500 -0.004 0.000 2.580 252 R HA 0.035 4.374 4.340 -0.003 0.000 0.267 252 R C -0.304 175.994 176.300 -0.004 0.000 1.125 252 R CA -0.284 55.814 56.100 -0.003 0.000 1.188 252 R CB 0.640 30.938 30.300 -0.003 0.000 1.155 252 R HN 0.645 nan 8.270 nan 0.000 0.586 253 Q N 1.878 121.676 119.800 -0.003 0.000 2.263 253 Q HA -0.039 4.299 4.340 -0.003 0.000 0.289 253 Q C -0.431 175.567 176.000 -0.003 0.000 1.061 253 Q CA 0.293 56.094 55.803 -0.003 0.000 0.927 253 Q CB 0.180 28.917 28.738 -0.002 0.000 1.154 253 Q HN 0.566 nan 8.270 nan 0.000 0.378 254 N N 0.648 119.346 118.700 -0.004 0.000 2.702 254 N HA -0.218 4.520 4.740 -0.003 0.000 0.261 254 N C -0.218 175.290 175.510 -0.003 0.000 0.965 254 N CA 1.045 54.093 53.050 -0.004 0.000 0.795 254 N CB -1.475 37.010 38.487 -0.003 0.000 0.909 254 N HN 0.744 nan 8.380 nan 0.000 0.546 255 G N -1.685 107.113 108.800 -0.004 0.000 2.642 255 G HA2 0.713 4.672 3.960 -0.003 0.000 0.291 255 G HA3 0.713 4.672 3.960 -0.003 0.000 0.291 255 G C 0.666 175.564 174.900 -0.004 0.000 1.345 255 G CA -0.229 44.869 45.100 -0.004 0.000 1.043 255 G HN 0.363 nan 8.290 nan 0.000 0.528 256 A N -2.083 120.735 122.820 -0.004 0.000 2.063 256 A HA 0.662 4.980 4.320 -0.003 0.000 0.211 256 A C 1.161 178.743 177.584 -0.004 0.000 1.177 256 A CA 1.528 53.563 52.037 -0.004 0.000 0.759 256 A CB -0.178 18.820 19.000 -0.003 0.000 0.857 256 A HN 2.160 nan 8.150 nan 0.000 0.468 257 G N -2.567 106.231 108.800 -0.004 0.000 2.343 257 G HA2 0.447 4.406 3.960 -0.003 0.000 0.289 257 G HA3 0.447 4.406 3.960 -0.003 0.000 0.289 257 G C -0.874 174.023 174.900 -0.004 0.000 1.295 257 G CA 0.247 45.344 45.100 -0.005 0.000 0.869 257 G HN 0.754 nan 8.290 nan 0.000 0.522 258 T N -1.861 112.690 114.554 -0.004 0.000 2.894 258 T HA 0.713 5.062 4.350 -0.003 0.000 0.309 258 T C 0.273 174.971 174.700 -0.003 0.000 1.208 258 T CA 0.741 62.838 62.100 -0.004 0.000 1.016 258 T CB 1.525 70.391 68.868 -0.005 0.000 1.192 258 T HN 2.029 nan 8.240 nan 0.000 0.491 259 A N 2.076 124.894 122.820 -0.003 0.000 2.545 259 A HA 0.793 5.111 4.320 -0.003 0.000 0.263 259 A C 1.131 178.715 177.584 0.001 0.000 1.202 259 A CA 0.402 52.438 52.037 -0.001 0.000 0.959 259 A CB -0.339 18.661 19.000 -0.001 0.000 1.124 259 A HN 1.261 nan 8.150 nan 0.000 0.543 260 A N 0.133 122.952 122.820 -0.002 0.000 2.521 260 A HA 0.381 4.699 4.320 -0.003 0.000 0.237 260 A C 0.297 177.886 177.584 0.009 0.000 1.087 260 A CA 0.395 52.431 52.037 -0.002 0.000 0.777 260 A CB 0.017 19.015 19.000 -0.004 0.000 1.035 260 A HN 0.607 nan 8.150 nan 0.000 0.510 261 Q N -0.302 119.508 119.800 0.017 0.000 2.257 261 Q HA 0.480 4.819 4.340 -0.003 0.000 0.262 261 Q C 1.244 177.269 176.000 0.042 0.000 0.997 261 Q CA -0.162 55.666 55.803 0.041 0.000 0.873 261 Q CB 1.736 30.523 28.738 0.083 0.000 1.312 261 Q HN 0.860 nan 8.270 nan 0.000 0.450 262 G N 1.803 110.627 108.800 0.040 0.000 2.662 262 G HA2 0.012 3.970 3.960 -0.003 0.000 0.215 262 G HA3 0.012 3.970 3.960 -0.003 0.000 0.215 262 G C 0.239 175.170 174.900 0.052 0.000 1.310 262 G CA 0.231 45.350 45.100 0.032 0.000 0.849 262 G HN 0.519 nan 8.290 nan 0.000 0.568 263 I N -0.399 120.207 120.570 0.059 0.000 2.378 263 I HA 0.340 4.508 4.170 -0.003 0.000 0.291 263 I C -1.548 174.639 176.117 0.118 0.000 0.992 263 I CA -0.803 60.542 61.300 0.075 0.000 1.154 263 I CB 2.225 40.248 38.000 0.039 0.000 1.315 263 I HN 0.240 nan 8.210 nan 0.000 0.448 264 Y N 7.833 128.139 120.300 0.010 0.000 2.345 264 Y HA 0.607 5.155 4.550 -0.003 0.000 0.331 264 Y C -0.856 175.054 175.900 0.017 0.000 0.959 264 Y CA -0.583 57.524 58.100 0.012 0.000 1.204 264 Y CB 0.906 39.372 38.460 0.010 0.000 1.135 264 Y HN 0.359 nan 8.280 nan 0.000 0.477 265 I N 6.301 126.710 120.570 -0.269 0.000 2.378 265 I HA 0.363 4.531 4.170 -0.003 0.000 0.291 265 I C -0.737 175.190 176.117 -0.316 0.000 0.992 265 I CA -0.657 60.541 61.300 -0.172 0.000 1.154 265 I CB 1.655 39.600 38.000 -0.091 0.000 1.315 265 I HN 0.638 nan 8.210 nan 0.000 0.448 266 N N 3.044 121.661 118.700 -0.139 0.000 2.610 266 N HA 0.418 5.157 4.740 -0.003 0.000 0.264 266 N C -1.498 174.009 175.510 -0.005 0.000 1.348 266 N CA -0.468 52.523 53.050 -0.099 0.000 0.819 266 N CB 2.424 40.907 38.487 -0.007 0.000 1.521 266 N HN 0.346 nan 8.380 nan 0.000 0.497 267 S N 0.353 116.054 115.700 0.002 0.000 2.279 267 S HA 0.195 4.663 4.470 -0.003 0.000 0.176 267 S C 0.701 175.314 174.600 0.023 0.000 1.554 267 S CA -0.095 58.114 58.200 0.015 0.000 1.242 267 S CB -0.682 62.520 63.200 0.004 0.000 1.163 267 S HN 0.658 nan 8.310 nan 0.000 0.449 268 T N 0.440 115.016 114.554 0.037 0.000 2.802 268 T HA -0.162 4.186 4.350 -0.003 0.000 0.269 268 T C 1.658 176.373 174.700 0.025 0.000 1.062 268 T CA 1.881 64.004 62.100 0.037 0.000 1.133 268 T CB -0.473 68.420 68.868 0.042 0.000 0.852 268 T HN 0.681 nan 8.240 nan 0.000 0.485 269 S N 0.246 115.958 115.700 0.020 0.000 2.540 269 S HA 0.510 4.978 4.470 -0.003 0.000 0.218 269 S C 1.085 175.691 174.600 0.011 0.000 0.977 269 S CA 0.038 58.247 58.200 0.015 0.000 0.918 269 S CB -0.315 62.894 63.200 0.014 0.000 0.806 269 S HN 1.518 nan 8.310 nan 0.000 0.496 270 G N 0.750 109.556 108.800 0.010 0.000 3.445 270 G HA2 -0.020 3.939 3.960 -0.003 0.000 0.680 270 G HA3 -0.020 3.939 3.960 -0.003 0.000 0.680 270 G C -0.452 174.450 174.900 0.003 0.000 0.972 270 G CA -0.221 44.882 45.100 0.006 0.000 0.798 270 G HN 0.668 nan 8.290 nan 0.000 0.461 271 T N 0.721 115.275 114.554 0.001 0.000 2.952 271 T HA 0.757 5.105 4.350 -0.003 0.000 0.286 271 T C 1.566 176.262 174.700 -0.007 0.000 1.024 271 T CA 0.658 62.757 62.100 -0.002 0.000 1.029 271 T CB 1.632 70.499 68.868 -0.002 0.000 1.094 271 T HN 0.601 nan 8.240 nan 0.000 0.515 272 T N 2.091 116.638 114.554 -0.011 0.000 3.033 272 T HA 0.302 4.650 4.350 -0.003 0.000 0.248 272 T C 1.209 175.893 174.700 -0.026 0.000 1.040 272 T CA 0.510 62.600 62.100 -0.017 0.000 1.133 272 T CB -0.484 68.373 68.868 -0.019 0.000 0.895 272 T HN 0.787 nan 8.240 nan 0.000 0.465 273 G N 1.472 110.257 108.800 -0.026 0.000 2.590 273 G HA2 0.264 4.223 3.960 -0.003 0.000 0.276 273 G HA3 0.264 4.223 3.960 -0.003 0.000 0.276 273 G C -0.522 174.355 174.900 -0.039 0.000 1.337 273 G CA -0.533 44.544 45.100 -0.039 0.000 1.030 273 G HN 0.314 nan 8.290 nan 0.000 0.534 274 K N -0.119 120.249 120.400 -0.053 0.000 2.234 274 K HA 0.266 4.584 4.320 -0.003 0.000 0.282 274 K C 1.200 177.807 176.600 0.011 0.000 1.039 274 K CA -0.383 55.883 56.287 -0.035 0.000 0.928 274 K CB 1.837 34.280 32.500 -0.095 0.000 1.039 274 K HN 0.275 nan 8.250 nan 0.000 0.470 275 L N 2.227 123.472 121.223 0.037 0.000 2.109 275 L HA -0.034 4.304 4.340 -0.003 0.000 0.207 275 L C 0.528 177.438 176.870 0.067 0.000 1.086 275 L CA 0.766 55.630 54.840 0.040 0.000 0.760 275 L CB -0.038 42.040 42.059 0.032 0.000 0.910 275 L HN 0.456 nan 8.230 nan 0.000 0.437 276 L N -0.098 121.195 121.223 0.117 0.000 2.491 276 L HA 0.412 4.750 4.340 -0.003 0.000 0.267 276 L C -0.557 176.449 176.870 0.227 0.000 0.971 276 L CA -0.203 54.730 54.840 0.155 0.000 0.857 276 L CB 1.432 43.600 42.059 0.182 0.000 1.226 276 L HN -0.060 nan 8.230 nan 0.000 0.408 277 R N 5.685 126.294 120.500 0.182 0.000 2.409 277 R HA 0.688 5.027 4.340 -0.003 0.000 0.313 277 R C -1.555 174.868 176.300 0.205 0.000 0.953 277 R CA -0.504 55.726 56.100 0.216 0.000 0.849 277 R CB 1.060 31.422 30.300 0.104 0.000 1.171 277 R HN 0.721 nan 8.270 nan 0.000 0.458 278 I N 5.557 126.292 120.570 0.276 0.000 2.382 278 I HA 0.422 4.591 4.170 -0.003 0.000 0.285 278 I C -0.256 175.980 176.117 0.199 0.000 1.007 278 I CA -0.708 60.715 61.300 0.204 0.000 1.142 278 I CB 1.585 39.704 38.000 0.199 0.000 1.289 278 I HN 0.520 nan 8.210 nan 0.000 0.453 279 R N 4.221 124.804 120.500 0.138 0.000 2.854 279 R HA 0.578 4.916 4.340 -0.003 0.000 0.271 279 R C -0.844 175.509 176.300 0.087 0.000 0.996 279 R CA -1.128 55.046 56.100 0.123 0.000 0.961 279 R CB 1.730 32.094 30.300 0.106 0.000 1.182 279 R HN 0.341 nan 8.270 nan 0.000 0.479 280 N N 1.579 120.327 118.700 0.081 0.000 2.480 280 N HA 0.285 5.023 4.740 -0.003 0.000 0.289 280 N C -0.477 175.066 175.510 0.054 0.000 1.073 280 N CA -0.474 52.612 53.050 0.060 0.000 0.885 280 N CB 1.077 39.597 38.487 0.055 0.000 1.421 280 N HN 0.737 nan 8.380 nan 0.000 0.503 281 L N 1.911 123.161 121.223 0.045 0.000 3.898 281 L HA -0.317 4.021 4.340 -0.003 0.000 0.407 281 L C -0.162 176.733 176.870 0.041 0.000 1.207 281 L CA 0.477 55.340 54.840 0.039 0.000 0.931 281 L CB -1.913 40.168 42.059 0.036 0.000 2.014 281 L HN 0.729 nan 8.230 nan 0.000 0.858 282 S N -1.212 114.515 115.700 0.045 0.000 3.812 282 S HA -0.179 4.289 4.470 -0.003 0.000 0.341 282 S C -0.016 174.614 174.600 0.051 0.000 1.057 282 S CA 1.359 59.586 58.200 0.044 0.000 1.015 282 S CB -0.714 62.505 63.200 0.032 0.000 0.893 282 S HN 0.731 nan 8.310 nan 0.000 0.476 283 D N 1.045 121.486 120.400 0.068 0.000 2.696 283 D HA 0.317 4.955 4.640 -0.003 0.000 0.251 283 D C -0.801 175.571 176.300 0.120 0.000 1.188 283 D CA -0.516 53.533 54.000 0.081 0.000 0.876 283 D CB 0.899 41.743 40.800 0.074 0.000 1.334 283 D HN 0.050 nan 8.370 nan 0.000 0.540 284 D N 3.471 123.960 120.400 0.148 0.000 2.487 284 D HA 0.018 4.656 4.640 -0.003 0.000 0.243 284 D C 0.773 177.235 176.300 0.269 0.000 1.154 284 D CA 0.378 54.523 54.000 0.242 0.000 0.876 284 D CB 1.244 42.236 40.800 0.319 0.000 1.161 284 D HN 0.371 nan 8.370 nan 0.000 0.478 285 K N 1.674 122.236 120.400 0.271 0.000 2.436 285 K HA 0.120 4.438 4.320 -0.003 0.000 0.198 285 K C 0.151 176.908 176.600 0.261 0.000 1.174 285 K CA -0.020 56.405 56.287 0.230 0.000 0.951 285 K CB 1.150 33.750 32.500 0.166 0.000 1.040 285 K HN 0.388 nan 8.250 nan 0.000 0.536 286 F N 1.359 121.385 119.950 0.126 0.000 2.672 286 F HA 0.387 4.913 4.527 -0.002 0.000 0.311 286 F C -2.058 173.851 175.800 0.181 0.000 1.113 286 F CA -1.314 56.718 58.000 0.053 0.000 0.996 286 F CB 1.328 40.340 39.000 0.020 0.000 1.286 286 F HN 0.078 nan 8.300 nan 0.000 0.441 287 Y N 2.762 122.996 120.300 -0.111 0.000 2.604 287 Y HA 0.711 5.258 4.550 -0.004 0.000 0.331 287 Y C -2.323 173.533 175.900 -0.074 0.000 1.158 287 Y CA -1.924 56.211 58.100 0.058 0.000 1.056 287 Y CB 0.767 39.280 38.460 0.089 0.000 1.330 287 Y HN 0.364 nan 8.280 nan 0.000 0.457 288 V N 4.039 124.154 119.914 0.335 0.000 2.313 288 V HA 0.354 4.472 4.120 -0.003 0.000 0.278 288 V C -0.009 176.218 176.094 0.222 0.000 1.017 288 V CA -1.113 61.337 62.300 0.250 0.000 0.823 288 V CB 0.760 32.718 31.823 0.226 0.000 1.010 288 V HN 0.771 nan 8.190 nan 0.000 0.443 289 K N 2.140 122.671 120.400 0.217 0.000 2.285 289 K HA 0.073 4.391 4.320 -0.003 0.000 0.255 289 K C 1.503 178.143 176.600 0.066 0.000 1.000 289 K CA 0.501 56.857 56.287 0.115 0.000 0.887 289 K CB 0.244 32.800 32.500 0.094 0.000 0.997 289 K HN 0.745 nan 8.250 nan 0.000 0.510 290 S N 0.292 116.008 115.700 0.027 0.000 2.419 290 S HA -0.153 4.315 4.470 -0.003 0.000 0.233 290 S C 1.162 175.772 174.600 0.018 0.000 1.016 290 S CA 1.490 59.699 58.200 0.015 0.000 0.974 290 S CB -0.326 62.873 63.200 -0.002 0.000 0.786 290 S HN 0.783 nan 8.310 nan 0.000 0.492 291 D N -0.035 120.379 120.400 0.023 0.000 2.350 291 D HA 0.218 4.856 4.640 -0.003 0.000 0.213 291 D C 1.465 177.784 176.300 0.031 0.000 1.031 291 D CA 0.771 54.783 54.000 0.020 0.000 0.861 291 D CB -0.050 40.758 40.800 0.013 0.000 0.926 291 D HN 0.607 nan 8.370 nan 0.000 0.520 292 G N 0.385 109.215 108.800 0.051 0.000 2.259 292 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 292 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 292 G C 0.698 175.661 174.900 0.105 0.000 1.001 292 G CA -0.114 45.028 45.100 0.070 0.000 0.627 292 G HN 0.695 nan 8.290 nan 0.000 0.501 293 G N 0.853 109.697 108.800 0.074 0.000 2.441 293 G HA2 0.623 4.581 3.960 -0.003 0.000 0.243 293 G HA3 0.623 4.581 3.960 -0.003 0.000 0.243 293 G C 0.020 174.969 174.900 0.081 0.000 1.281 293 G CA 0.361 45.487 45.100 0.042 0.000 0.854 293 G HN 1.274 nan 8.290 nan 0.000 0.560 294 F N 1.144 121.044 119.950 -0.084 0.000 2.557 294 F HA 0.817 5.343 4.527 -0.002 0.000 0.336 294 F C -1.000 174.591 175.800 -0.348 0.000 1.058 294 F CA -2.224 55.629 58.000 -0.245 0.000 0.988 294 F CB 1.721 40.537 39.000 -0.307 0.000 1.275 294 F HN 0.465 nan 8.300 nan 0.000 0.488 295 Y N 1.070 120.926 120.300 -0.740 0.000 2.421 295 Y HA 0.728 5.276 4.550 -0.003 0.000 0.339 295 Y C -1.641 173.823 175.900 -0.726 0.000 0.996 295 Y CA -1.350 56.242 58.100 -0.847 0.000 1.046 295 Y CB 1.744 39.479 38.460 -1.209 0.000 1.226 295 Y HN 1.068 nan 8.280 nan 0.000 0.445 296 A N 5.992 128.085 122.820 -1.213 0.000 2.335 296 A HA 0.450 4.768 4.320 -0.003 0.000 0.304 296 A C 0.121 177.156 177.584 -0.915 0.000 1.118 296 A CA -0.777 50.856 52.037 -0.673 0.000 0.757 296 A CB 1.464 20.432 19.000 -0.054 0.000 1.188 296 A HN 0.921 nan 8.150 nan 0.000 0.460 297 K N 1.294 121.376 120.400 -0.530 0.000 2.155 297 K HA -0.002 4.316 4.320 -0.003 0.000 0.203 297 K C 0.500 177.036 176.600 -0.107 0.000 1.052 297 K CA 1.571 57.723 56.287 -0.226 0.000 0.948 297 K CB 0.156 32.682 32.500 0.044 0.000 0.728 297 K HN 0.742 nan 8.250 nan 0.000 0.448 298 E N -0.299 119.856 120.200 -0.075 0.000 2.355 298 E HA 0.171 4.520 4.350 -0.003 0.000 0.261 298 E C -0.747 175.835 176.600 -0.029 0.000 0.943 298 E CA -0.671 55.709 56.400 -0.033 0.000 0.806 298 E CB 1.411 31.108 29.700 -0.005 0.000 1.286 298 E HN -0.089 nan 8.360 nan 0.000 0.424 299 T N 1.346 115.891 114.554 -0.015 0.000 2.939 299 T HA 0.103 4.452 4.350 -0.003 0.000 0.312 299 T C 0.009 174.708 174.700 -0.002 0.000 1.064 299 T CA 0.604 62.699 62.100 -0.008 0.000 1.136 299 T CB 0.175 69.040 68.868 -0.005 0.000 1.035 299 T HN 0.274 nan 8.240 nan 0.000 0.538 300 S N 1.794 117.497 115.700 0.006 0.000 2.751 300 S HA 0.688 5.156 4.470 -0.003 0.000 0.310 300 S C -0.747 173.856 174.600 0.003 0.000 1.128 300 S CA -0.953 57.254 58.200 0.010 0.000 0.931 300 S CB 2.145 65.368 63.200 0.038 0.000 1.177 300 S HN 0.758 nan 8.310 nan 0.000 0.530 301 Q N 0.554 120.351 119.800 -0.005 0.000 2.309 301 Q HA 0.612 4.950 4.340 -0.003 0.000 0.273 301 Q C -2.153 173.838 176.000 -0.016 0.000 1.040 301 Q CA -0.424 55.374 55.803 -0.009 0.000 0.834 301 Q CB 1.268 29.997 28.738 -0.014 0.000 1.345 301 Q HN 0.704 nan 8.270 nan 0.000 0.414 302 I N 2.780 123.343 120.570 -0.010 0.000 2.447 302 I HA 0.263 4.431 4.170 -0.003 0.000 0.287 302 I C -0.811 175.299 176.117 -0.012 0.000 1.023 302 I CA -0.752 60.540 61.300 -0.014 0.000 1.083 302 I CB 1.960 39.956 38.000 -0.007 0.000 1.245 302 I HN 0.581 nan 8.210 nan 0.000 0.434 303 D N 5.927 126.317 120.400 -0.016 0.000 3.057 303 D HA 0.444 5.082 4.640 -0.003 0.000 0.246 303 D C 0.375 176.669 176.300 -0.011 0.000 1.238 303 D CA 0.422 54.414 54.000 -0.013 0.000 0.949 303 D CB 0.745 41.535 40.800 -0.016 0.000 1.086 303 D HN 0.859 nan 8.370 nan 0.000 0.487 304 G N 0.064 108.860 108.800 -0.008 0.000 2.348 304 G HA2 0.147 4.106 3.960 -0.003 0.000 0.296 304 G HA3 0.147 4.106 3.960 -0.003 0.000 0.296 304 G C -1.089 173.811 174.900 -0.001 0.000 1.258 304 G CA -0.925 44.172 45.100 -0.005 0.000 0.868 304 G HN 0.214 nan 8.290 nan 0.000 0.488 305 N N -1.168 117.533 118.700 0.001 0.000 2.477 305 N HA 0.669 5.407 4.740 -0.003 0.000 0.284 305 N C -1.152 174.363 175.510 0.007 0.000 1.182 305 N CA -0.511 52.542 53.050 0.005 0.000 0.949 305 N CB 2.236 40.727 38.487 0.007 0.000 1.204 305 N HN 0.384 nan 8.380 nan 0.000 0.526 306 L N 1.160 122.391 121.223 0.012 0.000 2.343 306 L HA 0.352 4.690 4.340 -0.003 0.000 0.278 306 L C -0.842 176.037 176.870 0.016 0.000 0.996 306 L CA -0.468 54.381 54.840 0.016 0.000 0.831 306 L CB 1.051 43.124 42.059 0.023 0.000 1.232 306 L HN 0.370 nan 8.230 nan 0.000 0.413 307 K N 7.042 127.451 120.400 0.015 0.000 2.264 307 K HA 0.500 4.818 4.320 -0.003 0.000 0.277 307 K C -1.244 175.363 176.600 0.011 0.000 1.067 307 K CA -0.320 55.975 56.287 0.013 0.000 0.900 307 K CB 0.356 32.864 32.500 0.012 0.000 1.124 307 K HN 0.757 nan 8.250 nan 0.000 0.469 308 L N 0.054 121.280 121.223 0.005 0.000 2.389 308 L HA 0.608 4.946 4.340 -0.003 0.000 0.249 308 L C -0.560 176.302 176.870 -0.014 0.000 1.083 308 L CA -1.222 53.613 54.840 -0.007 0.000 0.876 308 L CB 1.104 43.151 42.059 -0.020 0.000 1.489 308 L HN 0.274 nan 8.230 nan 0.000 0.412 309 K N 0.737 121.117 120.400 -0.033 0.000 2.168 309 K HA 0.179 4.497 4.320 -0.003 0.000 0.258 309 K C -0.677 175.904 176.600 -0.032 0.000 1.010 309 K CA -0.465 55.805 56.287 -0.030 0.000 0.929 309 K CB 0.602 33.074 32.500 -0.046 0.000 0.998 309 K HN 0.545 nan 8.250 nan 0.000 0.479 310 D N 2.505 122.903 120.400 -0.004 0.000 2.368 310 D HA 0.092 4.730 4.640 -0.003 0.000 0.240 310 D C -2.184 174.091 176.300 -0.042 0.000 1.169 310 D CA -0.919 53.082 54.000 0.002 0.000 0.906 310 D CB 0.301 41.143 40.800 0.070 0.000 1.187 310 D HN 0.201 nan 8.370 nan 0.000 0.435 311 P HA 0.119 nan 4.420 nan 0.000 0.275 311 P C 0.471 177.730 177.300 -0.068 0.000 1.227 311 P CA -0.122 62.897 63.100 -0.134 0.000 0.781 311 P CB 0.749 32.170 31.700 -0.466 0.000 0.906 312 T N -1.518 113.097 114.554 0.103 0.000 2.980 312 T HA 0.471 4.819 4.350 -0.003 0.000 0.252 312 T C 0.620 175.242 174.700 -0.130 0.000 0.962 312 T CA 0.008 62.120 62.100 0.020 0.000 0.932 312 T CB -0.047 68.873 68.868 0.087 0.000 1.188 312 T HN 0.407 nan 8.240 nan 0.000 0.500 313 A N 1.384 123.955 122.820 -0.415 0.000 2.311 313 A HA 0.710 5.029 4.320 -0.003 0.000 0.334 313 A C 0.678 178.039 177.584 -0.371 0.000 1.139 313 A CA -0.736 50.974 52.037 -0.545 0.000 0.830 313 A CB 0.725 19.115 19.000 -1.017 0.000 1.234 313 A HN 0.120 nan 8.150 nan 0.000 0.483 314 N N 0.661 119.223 118.700 -0.230 0.000 2.453 314 N HA -0.086 4.652 4.740 -0.003 0.000 0.183 314 N C 0.258 175.698 175.510 -0.117 0.000 1.041 314 N CA 1.426 54.396 53.050 -0.133 0.000 0.900 314 N CB 0.122 38.561 38.487 -0.080 0.000 0.961 314 N HN 0.762 nan 8.380 nan 0.000 0.443 315 D N -1.379 118.925 120.400 -0.159 0.000 2.525 315 D HA 0.001 4.639 4.640 -0.003 0.000 0.229 315 D C -0.342 175.974 176.300 0.027 0.000 1.202 315 D CA -0.285 53.675 54.000 -0.066 0.000 0.828 315 D CB -0.951 39.820 40.800 -0.049 0.000 1.008 315 D HN 0.252 nan 8.370 nan 0.000 0.493 316 H N 0.016 119.036 119.070 -0.084 0.000 2.463 316 H HA 0.591 5.146 4.556 -0.001 0.000 0.332 316 H C 0.068 175.337 175.328 -0.099 0.000 1.127 316 H CA -1.229 54.762 56.048 -0.095 0.000 1.238 316 H CB 1.734 31.426 29.762 -0.116 0.000 1.478 316 H HN 0.158 nan 8.280 nan 0.000 0.499 317 A N 2.333 125.172 122.820 0.032 0.000 2.524 317 A HA 0.403 4.722 4.320 -0.003 0.000 0.250 317 A C 0.279 177.843 177.584 -0.033 0.000 1.078 317 A CA -0.068 51.964 52.037 -0.008 0.000 0.761 317 A CB -0.240 18.749 19.000 -0.017 0.000 1.012 317 A HN 0.756 nan 8.150 nan 0.000 0.500 318 A N 2.928 125.725 122.820 -0.039 0.000 2.302 318 A HA 0.690 5.008 4.320 -0.003 0.000 0.285 318 A C 0.833 178.420 177.584 0.005 0.000 1.105 318 A CA 0.193 52.190 52.037 -0.067 0.000 0.816 318 A CB 0.115 19.090 19.000 -0.042 0.000 1.067 318 A HN 1.283 nan 8.150 nan 0.000 0.489 319 T N -0.791 113.786 114.554 0.038 0.000 2.897 319 T HA 0.368 4.716 4.350 -0.003 0.000 0.278 319 T C 1.069 175.831 174.700 0.104 0.000 0.981 319 T CA -0.347 61.793 62.100 0.067 0.000 0.973 319 T CB 1.209 70.117 68.868 0.066 0.000 1.092 319 T HN 0.679 nan 8.240 nan 0.000 0.543 320 K N 0.320 120.763 120.400 0.072 0.000 2.002 320 K HA -0.079 4.239 4.320 -0.003 0.000 0.209 320 K C 2.521 179.166 176.600 0.075 0.000 1.048 320 K CA 1.305 57.630 56.287 0.063 0.000 0.930 320 K CB -0.914 31.611 32.500 0.041 0.000 0.714 320 K HN 0.699 nan 8.250 nan 0.000 0.438 321 A N 0.362 123.226 122.820 0.074 0.000 1.948 321 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 321 A C 2.086 179.727 177.584 0.096 0.000 1.177 321 A CA 1.752 53.830 52.037 0.070 0.000 0.636 321 A CB -0.973 18.068 19.000 0.067 0.000 0.815 321 A HN 0.633 nan 8.150 nan 0.000 0.449 322 Y N 0.182 120.490 120.300 0.012 0.000 2.242 322 Y HA -0.126 4.422 4.550 -0.003 0.000 0.291 322 Y C 2.356 178.263 175.900 0.011 0.000 1.137 322 Y CA 1.755 59.863 58.100 0.013 0.000 1.181 322 Y CB -0.130 38.341 38.460 0.018 0.000 0.989 322 Y HN 0.084 nan 8.280 nan 0.000 0.527 323 V N 0.390 120.376 119.914 0.121 0.000 2.270 323 V HA -0.285 3.833 4.120 -0.003 0.000 0.245 323 V C 1.953 178.027 176.094 -0.032 0.000 1.043 323 V CA 2.248 64.572 62.300 0.040 0.000 1.014 323 V CB -0.636 31.232 31.823 0.075 0.000 0.645 323 V HN 0.382 nan 8.190 nan 0.000 0.447 324 D N 0.247 120.641 120.400 -0.010 0.000 2.265 324 D HA -0.205 4.433 4.640 -0.003 0.000 0.208 324 D C 2.117 178.385 176.300 -0.052 0.000 0.977 324 D CA 1.692 55.679 54.000 -0.022 0.000 0.871 324 D CB -0.042 40.756 40.800 -0.003 0.000 0.925 324 D HN 0.645 nan 8.370 nan 0.000 0.485 325 K N 1.011 121.357 120.400 -0.090 0.000 2.067 325 K HA 0.077 4.396 4.320 -0.003 0.000 0.203 325 K C 2.146 178.654 176.600 -0.155 0.000 1.048 325 K CA 1.149 57.366 56.287 -0.117 0.000 0.954 325 K CB -0.244 32.174 32.500 -0.137 0.000 0.737 325 K HN -0.074 nan 8.250 nan 0.000 0.444 326 A N 1.609 124.282 122.820 -0.246 0.000 1.933 326 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 326 A C 2.215 179.731 177.584 -0.113 0.000 1.175 326 A CA 1.366 53.271 52.037 -0.219 0.000 0.628 326 A CB -0.618 18.208 19.000 -0.289 0.000 0.814 326 A HN 0.381 nan 8.150 nan 0.000 0.444 327 I N -0.405 120.114 120.570 -0.085 0.000 2.252 327 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 327 I C 2.794 178.886 176.117 -0.042 0.000 1.102 327 I CA 1.882 63.153 61.300 -0.048 0.000 1.385 327 I CB -1.188 36.794 38.000 -0.031 0.000 1.064 327 I HN 0.458 nan 8.210 nan 0.000 0.414 328 S N 0.510 116.182 115.700 -0.046 0.000 2.356 328 S HA -0.180 4.288 4.470 -0.003 0.000 0.223 328 S C 1.865 176.443 174.600 -0.036 0.000 1.032 328 S CA 1.244 59.422 58.200 -0.035 0.000 1.005 328 S CB -0.076 63.103 63.200 -0.034 0.000 0.867 328 S HN 0.338 nan 8.310 nan 0.000 0.449 329 E N 0.893 121.064 120.200 -0.049 0.000 2.110 329 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 329 E C 2.072 178.651 176.600 -0.036 0.000 0.988 329 E CA 0.910 57.283 56.400 -0.044 0.000 0.804 329 E CB -0.629 29.035 29.700 -0.059 0.000 0.745 329 E HN 0.511 nan 8.360 nan 0.000 0.458 330 L N 1.521 122.721 121.223 -0.038 0.000 2.093 330 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 330 L C 2.073 178.931 176.870 -0.020 0.000 1.085 330 L CA 1.746 56.569 54.840 -0.027 0.000 0.755 330 L CB -0.290 41.753 42.059 -0.027 0.000 0.904 330 L HN -0.089 nan 8.230 nan 0.000 0.435 331 K N -0.172 120.216 120.400 -0.020 0.000 2.002 331 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 331 K C 2.119 178.712 176.600 -0.012 0.000 1.048 331 K CA 1.919 58.197 56.287 -0.014 0.000 0.930 331 K CB -0.066 32.426 32.500 -0.014 0.000 0.714 331 K HN 0.385 nan 8.250 nan 0.000 0.438 332 K N 0.973 121.365 120.400 -0.014 0.000 1.991 332 K HA -0.178 4.140 4.320 -0.003 0.000 0.212 332 K C 2.264 178.858 176.600 -0.010 0.000 1.049 332 K CA 1.435 57.715 56.287 -0.011 0.000 0.932 332 K CB -0.411 32.082 32.500 -0.013 0.000 0.717 332 K HN 0.117 nan 8.250 nan 0.000 0.441 333 L N 1.333 122.549 121.223 -0.013 0.000 1.978 333 L HA -0.274 4.064 4.340 -0.003 0.000 0.218 333 L C 2.241 179.106 176.870 -0.008 0.000 1.075 333 L CA 1.492 56.325 54.840 -0.011 0.000 0.767 333 L CB -0.278 41.773 42.059 -0.014 0.000 0.890 333 L HN 0.205 nan 8.230 nan 0.000 0.434 334 I N 0.225 120.790 120.570 -0.008 0.000 2.226 334 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 334 I C 1.300 177.416 176.117 -0.002 0.000 1.100 334 I CA 0.989 62.286 61.300 -0.006 0.000 1.374 334 I CB -0.884 37.113 38.000 -0.006 0.000 1.057 334 I HN 0.221 nan 8.210 nan 0.000 0.413 335 L N 2.783 124.005 121.223 -0.001 0.000 2.454 335 L HA 0.013 4.351 4.340 -0.003 0.000 0.284 335 L C 1.397 178.270 176.870 0.005 0.000 1.139 335 L CA 0.148 54.990 54.840 0.003 0.000 0.911 335 L CB -0.085 41.975 42.059 0.002 0.000 1.262 335 L HN 0.338 nan 8.230 nan 0.000 0.453 336 K N 1.101 121.506 120.400 0.009 0.000 2.418 336 K HA 0.224 4.542 4.320 -0.003 0.000 0.208 336 K C -0.119 176.497 176.600 0.026 0.000 1.261 336 K CA -0.683 55.611 56.287 0.012 0.000 0.874 336 K CB 0.253 32.757 32.500 0.005 0.000 1.451 336 K HN -0.033 nan 8.250 nan 0.000 0.466 337 K N 2.141 122.558 120.400 0.029 0.000 5.829 337 K HA -0.165 4.153 4.320 -0.003 0.000 0.459 337 K C -0.987 175.690 176.600 0.128 0.000 1.139 337 K CA 1.269 57.589 56.287 0.055 0.000 1.349 337 K CB -1.869 30.658 32.500 0.046 0.000 1.801 337 K HN 0.848 nan 8.250 nan 0.000 0.385 338 H N 0.000 119.069 119.070 -0.002 0.000 2.539 338 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 338 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 338 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496