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 2ch5_1_A DATA FIRST_RESID -2 DATA SEQUENCE PQFMAAIYGG VEGGGTRSEV LLVSEDGKIL AEADGLSTNH WLIGTDKCVE DATA SEQUENCE RINEMVNRAK RKAGVDPLVP LRSLGLSLSG GDQEDAGRIL IEELRDRFPY DATA SEQUENCE LSESYLITTD AAGSIATATP DGGVVLISGT GSNCRLINPD GSESGCGGWG DATA SEQUENCE HMMGDEGSAY WIAHQAVKIV FDSIDNLEAA PHDIGYVKQA MFHYFQVPDR DATA SEQUENCE LGILTHLYRD FDKCRFAGFC RKIAEGAQQG DPLSRYIFRK AGEMLGRHIV DATA SEQUENCE AVLPEIDPVL FQGKIGLPIL CVGSVWKSWE LLKEGFLLAL TQGRXXXAQN DATA SEQUENCE FFSSFTLMKL RHSSALGGAS LGARHIGHLL PMDYSANAIA FYSYTFS 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.209 177.300 -0.152 0.000 1.155 -2 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 -2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 -1 Q N -0.515 119.120 119.800 -0.276 0.000 2.527 -1 Q HA 0.270 4.610 4.340 0.000 0.000 0.252 -1 Q C 0.579 176.258 176.000 -0.535 0.000 0.827 -1 Q CA 0.853 56.345 55.803 -0.518 0.000 0.979 -1 Q CB 0.236 28.433 28.738 -0.900 0.000 1.248 -1 Q HN 0.334 nan 8.270 nan 0.000 0.578 0 F N -0.336 119.595 119.950 -0.032 0.000 2.582 0 F HA 0.229 4.756 4.527 0.000 0.000 0.290 0 F C 2.107 177.885 175.800 -0.038 0.000 1.115 0 F CA 0.460 58.439 58.000 -0.035 0.000 1.445 0 F CB -0.110 38.874 39.000 -0.028 0.000 1.126 0 F HN -0.035 nan 8.300 nan 0.000 0.574 1 M N -0.165 119.486 119.600 0.085 0.000 2.419 1 M HA 0.155 4.635 4.480 0.000 0.000 0.264 1 M C 0.840 177.141 176.300 0.002 0.000 1.082 1 M CA 0.471 55.801 55.300 0.050 0.000 1.119 1 M CB -0.084 32.540 32.600 0.040 0.000 1.398 1 M HN 0.042 nan 8.290 nan 0.000 0.453 2 A N 0.380 123.181 122.820 -0.032 0.000 2.322 2 A HA 0.806 5.126 4.320 0.000 0.000 0.327 2 A C -0.334 177.182 177.584 -0.112 0.000 1.134 2 A CA -0.875 51.126 52.037 -0.060 0.000 0.831 2 A CB 0.573 19.544 19.000 -0.048 0.000 1.288 2 A HN 0.279 nan 8.150 nan 0.000 0.472 3 A N 0.584 123.307 122.820 -0.162 0.000 2.511 3 A HA 0.495 4.815 4.320 0.000 0.000 0.242 3 A C -0.132 177.204 177.584 -0.414 0.000 1.069 3 A CA 0.335 52.176 52.037 -0.327 0.000 0.763 3 A CB -0.474 18.270 19.000 -0.427 0.000 1.001 3 A HN 0.658 nan 8.150 nan 0.000 0.498 4 I N 1.879 122.162 120.570 -0.479 0.000 2.404 4 I HA 0.324 4.494 4.170 0.000 0.000 0.293 4 I C -1.228 174.568 176.117 -0.535 0.000 0.992 4 I CA -0.409 60.669 61.300 -0.370 0.000 1.149 4 I CB 1.421 39.299 38.000 -0.204 0.000 1.315 4 I HN 0.590 nan 8.210 nan 0.000 0.446 5 Y N 3.641 123.917 120.300 -0.040 0.000 2.335 5 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 5 Y C 0.728 176.609 175.900 -0.032 0.000 0.977 5 Y CA -0.703 57.381 58.100 -0.026 0.000 1.114 5 Y CB 1.985 40.451 38.460 0.010 0.000 1.182 5 Y HN 0.570 nan 8.280 nan 0.000 0.463 6 G N 0.761 109.613 108.800 0.086 0.000 2.400 6 G HA2 0.608 4.568 3.960 0.000 0.000 0.333 6 G HA3 0.608 4.568 3.960 0.000 0.000 0.333 6 G C -0.632 174.299 174.900 0.051 0.000 1.143 6 G CA -0.884 44.239 45.100 0.039 0.000 0.914 6 G HN 0.847 nan 8.290 nan 0.000 0.480 7 G N -1.053 107.768 108.800 0.036 0.000 2.591 7 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 7 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 7 G C -1.515 173.402 174.900 0.028 0.000 1.334 7 G CA -0.427 44.693 45.100 0.033 0.000 0.981 7 G HN 0.784 nan 8.290 nan 0.000 0.491 8 V N 1.881 121.815 119.914 0.033 0.000 2.483 8 V HA 0.401 4.521 4.120 0.000 0.000 0.297 8 V C -0.381 175.734 176.094 0.035 0.000 1.027 8 V CA -0.894 61.425 62.300 0.033 0.000 0.855 8 V CB 1.716 33.561 31.823 0.037 0.000 0.995 8 V HN 0.793 nan 8.190 nan 0.000 0.424 9 E N 3.717 123.938 120.200 0.034 0.000 2.130 9 E HA 0.416 4.766 4.350 0.000 0.000 0.284 9 E C 0.246 176.870 176.600 0.040 0.000 1.018 9 E CA -0.200 56.223 56.400 0.038 0.000 0.817 9 E CB 1.549 31.273 29.700 0.039 0.000 1.078 9 E HN 0.833 nan 8.360 nan 0.000 0.396 10 G N 3.479 112.305 108.800 0.043 0.000 4.951 10 G HA2 0.385 4.345 3.960 0.000 0.000 0.282 10 G HA3 0.385 4.345 3.960 0.000 0.000 0.282 10 G C 0.020 174.952 174.900 0.053 0.000 1.301 10 G CA -0.119 45.009 45.100 0.046 0.000 0.975 10 G HN 0.473 nan 8.290 nan 0.000 0.589 11 G N -0.619 108.213 108.800 0.054 0.000 2.389 11 G HA2 0.684 4.644 3.960 0.000 0.000 0.328 11 G HA3 0.684 4.644 3.960 0.000 0.000 0.328 11 G C 0.693 175.630 174.900 0.061 0.000 1.133 11 G CA 0.205 45.342 45.100 0.061 0.000 0.891 11 G HN 1.289 nan 8.290 nan 0.000 0.485 12 G N 0.837 109.678 108.800 0.067 0.000 2.498 12 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 12 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 12 G C 1.449 176.385 174.900 0.060 0.000 1.170 12 G CA 1.075 46.215 45.100 0.067 0.000 0.944 12 G HN 1.820 nan 8.290 nan 0.000 0.567 13 T N -1.112 113.475 114.554 0.056 0.000 3.098 13 T HA 0.336 4.686 4.350 0.000 0.000 0.266 13 T C 0.963 175.687 174.700 0.040 0.000 1.145 13 T CA 2.093 64.222 62.100 0.048 0.000 1.092 13 T CB 0.126 69.022 68.868 0.047 0.000 0.908 13 T HN 1.035 nan 8.240 nan 0.000 0.526 14 R N -0.947 119.578 120.500 0.042 0.000 2.825 14 R HA 0.426 4.766 4.340 0.000 0.000 0.274 14 R C -1.856 174.466 176.300 0.037 0.000 1.026 14 R CA -0.428 55.694 56.100 0.036 0.000 0.867 14 R CB 0.994 31.315 30.300 0.034 0.000 1.268 14 R HN 0.155 nan 8.270 nan 0.000 0.491 15 S N 0.643 116.362 115.700 0.032 0.000 2.638 15 S HA 0.515 4.985 4.470 0.000 0.000 0.302 15 S C -1.422 173.195 174.600 0.027 0.000 1.096 15 S CA -0.806 57.413 58.200 0.032 0.000 0.953 15 S CB 1.982 65.200 63.200 0.030 0.000 1.107 15 S HN 0.542 nan 8.310 nan 0.000 0.503 16 E N 0.936 121.153 120.200 0.027 0.000 2.292 16 E HA 0.566 4.916 4.350 0.000 0.000 0.272 16 E C -1.744 174.868 176.600 0.021 0.000 0.881 16 E CA -0.717 55.697 56.400 0.024 0.000 0.754 16 E CB 1.429 31.146 29.700 0.028 0.000 1.201 16 E HN 0.411 nan 8.360 nan 0.000 0.425 17 V N 4.218 124.141 119.914 0.015 0.000 2.472 17 V HA 0.484 4.604 4.120 0.000 0.000 0.290 17 V C -0.037 176.061 176.094 0.007 0.000 1.037 17 V CA -0.791 61.516 62.300 0.011 0.000 0.908 17 V CB 1.120 32.945 31.823 0.003 0.000 0.985 17 V HN 0.603 nan 8.190 nan 0.000 0.454 18 L N 4.852 126.078 121.223 0.006 0.000 2.346 18 L HA 0.619 4.959 4.340 0.000 0.000 0.274 18 L C -0.776 176.092 176.870 -0.003 0.000 1.007 18 L CA -0.577 54.261 54.840 -0.004 0.000 0.818 18 L CB 2.034 44.086 42.059 -0.013 0.000 1.284 18 L HN 0.442 nan 8.230 nan 0.000 0.424 19 L N 3.617 124.833 121.223 -0.013 0.000 2.322 19 L HA 0.665 5.005 4.340 0.000 0.000 0.281 19 L C -0.711 176.152 176.870 -0.012 0.000 1.014 19 L CA -0.810 54.022 54.840 -0.013 0.000 0.815 19 L CB 2.039 44.079 42.059 -0.032 0.000 1.247 19 L HN 0.266 nan 8.230 nan 0.000 0.421 20 V N 0.982 120.909 119.914 0.022 0.000 2.656 20 V HA 0.378 4.498 4.120 0.000 0.000 0.307 20 V C 0.202 176.345 176.094 0.080 0.000 1.051 20 V CA -0.743 61.577 62.300 0.033 0.000 0.893 20 V CB 2.088 33.934 31.823 0.039 0.000 0.999 20 V HN 0.912 nan 8.190 nan 0.000 0.426 21 S N 1.842 117.569 115.700 0.045 0.000 2.593 21 S HA 0.148 4.618 4.470 0.000 0.000 0.269 21 S C 1.100 175.807 174.600 0.179 0.000 1.334 21 S CA 0.299 58.535 58.200 0.059 0.000 1.015 21 S CB 0.861 64.065 63.200 0.006 0.000 0.912 21 S HN 0.892 nan 8.310 nan 0.000 0.541 22 E N 0.618 120.936 120.200 0.196 0.000 2.169 22 E HA -0.270 4.080 4.350 0.000 0.000 0.202 22 E C 0.390 177.148 176.600 0.262 0.000 1.016 22 E CA 1.861 58.431 56.400 0.282 0.000 0.817 22 E CB -0.193 29.561 29.700 0.090 0.000 0.736 22 E HN 0.747 nan 8.360 nan 0.000 0.462 23 D N -1.722 118.753 120.400 0.126 0.000 2.340 23 D HA 0.086 4.726 4.640 0.000 0.000 0.220 23 D C 1.006 177.321 176.300 0.024 0.000 1.039 23 D CA 0.876 54.920 54.000 0.073 0.000 0.866 23 D CB 0.787 41.609 40.800 0.037 0.000 0.913 23 D HN 0.401 nan 8.370 nan 0.000 0.523 24 G N 1.551 110.366 108.800 0.025 0.000 2.159 24 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 24 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 24 G C 0.372 175.239 174.900 -0.055 0.000 0.986 24 G CA -0.014 45.065 45.100 -0.035 0.000 0.651 24 G HN 0.386 nan 8.290 nan 0.000 0.523 25 K N 1.024 121.404 120.400 -0.033 0.000 2.258 25 K HA 0.600 4.920 4.320 0.000 0.000 0.284 25 K C 0.637 177.204 176.600 -0.056 0.000 1.051 25 K CA -0.884 55.373 56.287 -0.049 0.000 0.923 25 K CB 0.258 32.736 32.500 -0.036 0.000 1.046 25 K HN 0.210 nan 8.250 nan 0.000 0.474 26 I N 6.623 127.143 120.570 -0.083 0.000 2.517 26 I HA -0.071 4.099 4.170 0.000 0.000 0.285 26 I C 0.990 177.074 176.117 -0.056 0.000 1.106 26 I CA 0.013 61.266 61.300 -0.079 0.000 1.402 26 I CB 0.562 38.492 38.000 -0.116 0.000 1.399 26 I HN 0.689 nan 8.210 nan 0.000 0.535 27 L N 6.380 127.573 121.223 -0.050 0.000 2.408 27 L HA 0.419 4.759 4.340 0.000 0.000 0.215 27 L C 0.798 177.641 176.870 -0.046 0.000 1.081 27 L CA 0.157 54.964 54.840 -0.054 0.000 0.840 27 L CB -0.084 41.934 42.059 -0.069 0.000 1.002 27 L HN 0.754 nan 8.230 nan 0.000 0.468 28 A N 0.194 122.991 122.820 -0.037 0.000 2.599 28 A HA 0.648 4.968 4.320 0.000 0.000 0.294 28 A C -1.458 176.115 177.584 -0.019 0.000 1.055 28 A CA -0.619 51.402 52.037 -0.027 0.000 0.683 28 A CB 1.253 20.235 19.000 -0.030 0.000 1.278 28 A HN 0.096 nan 8.150 nan 0.000 0.412 29 E N 0.059 120.253 120.200 -0.010 0.000 2.340 29 E HA 0.744 5.094 4.350 0.000 0.000 0.273 29 E C -0.623 175.977 176.600 -0.000 0.000 0.891 29 E CA -0.982 55.417 56.400 -0.002 0.000 0.757 29 E CB 2.497 32.202 29.700 0.007 0.000 1.231 29 E HN 1.329 nan 8.360 nan 0.000 0.439 30 A N 2.011 124.833 122.820 0.002 0.000 2.549 30 A HA 0.512 4.832 4.320 0.000 0.000 0.297 30 A C -1.493 176.095 177.584 0.007 0.000 1.061 30 A CA -0.900 51.138 52.037 0.003 0.000 0.690 30 A CB 1.457 20.455 19.000 -0.003 0.000 1.287 30 A HN 0.539 nan 8.150 nan 0.000 0.402 31 D N 0.141 120.546 120.400 0.008 0.000 2.283 31 D HA 0.617 5.257 4.640 0.000 0.000 0.248 31 D C 0.493 176.798 176.300 0.009 0.000 1.072 31 D CA 0.818 54.825 54.000 0.012 0.000 0.929 31 D CB 1.741 42.548 40.800 0.013 0.000 1.182 31 D HN 0.845 nan 8.370 nan 0.000 0.433 32 G N -0.246 108.561 108.800 0.012 0.000 2.766 32 G HA2 0.573 4.533 3.960 0.000 0.000 0.288 32 G HA3 0.573 4.533 3.960 0.000 0.000 0.288 32 G C -0.678 174.231 174.900 0.016 0.000 1.408 32 G CA -0.707 44.400 45.100 0.011 0.000 0.852 32 G HN 0.353 nan 8.290 nan 0.000 0.487 33 L N 0.346 121.579 121.223 0.016 0.000 2.479 33 L HA 0.386 4.726 4.340 0.000 0.000 0.248 33 L C 1.477 178.364 176.870 0.028 0.000 1.205 33 L CA -0.510 54.343 54.840 0.022 0.000 0.817 33 L CB 1.017 43.089 42.059 0.021 0.000 1.162 33 L HN 0.570 nan 8.230 nan 0.000 0.486 34 S N -0.156 115.564 115.700 0.033 0.000 2.558 34 S HA 0.024 4.494 4.470 0.000 0.000 0.291 34 S C 0.452 175.078 174.600 0.043 0.000 1.306 34 S CA 0.092 58.316 58.200 0.040 0.000 1.056 34 S CB 0.158 63.384 63.200 0.043 0.000 0.836 34 S HN 0.747 nan 8.310 nan 0.000 0.504 35 T N 1.409 115.991 114.554 0.047 0.000 3.487 35 T HA 0.265 4.615 4.350 0.000 0.000 0.287 35 T C -0.259 174.474 174.700 0.054 0.000 1.004 35 T CA -0.760 61.369 62.100 0.048 0.000 0.977 35 T CB -0.434 68.460 68.868 0.043 0.000 1.180 35 T HN 0.502 nan 8.240 nan 0.000 0.490 36 N N 2.868 121.601 118.700 0.055 0.000 2.439 36 N HA 0.049 4.789 4.740 0.000 0.000 0.243 36 N C 1.386 176.898 175.510 0.004 0.000 1.088 36 N CA -0.297 52.776 53.050 0.037 0.000 0.940 36 N CB 0.422 38.962 38.487 0.087 0.000 1.180 36 N HN 0.641 nan 8.380 nan 0.000 0.505 37 H N 1.968 120.992 119.070 -0.077 0.000 2.491 37 H HA -0.057 4.500 4.556 0.000 0.000 0.290 37 H C 0.712 176.001 175.328 -0.066 0.000 1.050 37 H CA 0.693 56.663 56.048 -0.130 0.000 1.309 37 H CB -0.152 29.449 29.762 -0.269 0.000 1.392 37 H HN 0.576 nan 8.280 nan 0.000 0.554 38 W N 1.366 122.400 121.300 -0.443 0.000 2.374 38 W HA 0.019 4.679 4.660 0.000 0.000 0.288 38 W C 2.354 178.864 176.519 -0.016 0.000 1.218 38 W CA 0.309 57.531 57.345 -0.205 0.000 1.245 38 W CB 0.043 29.370 29.460 -0.222 0.000 1.126 38 W HN 0.108 nan 8.180 nan 0.000 0.545 39 L N -0.361 120.997 121.223 0.224 0.000 2.253 39 L HA 0.077 4.417 4.340 0.000 0.000 0.205 39 L C 2.022 178.981 176.870 0.148 0.000 1.078 39 L CA 0.830 55.786 54.840 0.194 0.000 0.805 39 L CB -0.355 41.807 42.059 0.171 0.000 0.963 39 L HN 0.067 nan 8.230 nan 0.000 0.459 40 I N -3.733 116.908 120.570 0.118 0.000 4.227 40 I HA 0.520 4.690 4.170 0.000 0.000 0.334 40 I C 0.734 176.905 176.117 0.091 0.000 1.341 40 I CA 0.004 61.362 61.300 0.097 0.000 1.123 40 I CB 0.529 38.575 38.000 0.077 0.000 1.097 40 I HN 0.105 nan 8.210 nan 0.000 0.399 41 G N 1.929 110.791 108.800 0.104 0.000 2.712 41 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 41 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 41 G C 0.382 175.320 174.900 0.063 0.000 1.321 41 G CA -0.078 45.075 45.100 0.088 0.000 0.813 41 G HN 0.438 nan 8.290 nan 0.000 0.599 42 T N -1.942 112.625 114.554 0.022 0.000 2.821 42 T HA -0.069 4.281 4.350 0.000 0.000 0.267 42 T C 1.634 176.336 174.700 0.003 0.000 1.046 42 T CA 2.195 64.285 62.100 -0.018 0.000 1.139 42 T CB -0.194 68.625 68.868 -0.081 0.000 0.871 42 T HN 0.492 nan 8.240 nan 0.000 0.454 43 D N 1.523 121.931 120.400 0.014 0.000 2.104 43 D HA -0.039 4.601 4.640 0.000 0.000 0.194 43 D C 2.239 178.569 176.300 0.050 0.000 0.994 43 D CA 1.126 55.142 54.000 0.027 0.000 0.830 43 D CB -0.168 40.647 40.800 0.025 0.000 0.959 43 D HN 0.446 nan 8.370 nan 0.000 0.452 44 K N -0.119 120.311 120.400 0.050 0.000 2.155 44 K HA -0.042 4.278 4.320 0.000 0.000 0.203 44 K C 2.313 178.944 176.600 0.052 0.000 1.052 44 K CA 0.464 56.784 56.287 0.055 0.000 0.948 44 K CB -0.148 32.383 32.500 0.053 0.000 0.728 44 K HN 0.186 nan 8.250 nan 0.000 0.448 45 C N 0.544 119.872 119.300 0.047 0.000 2.413 45 C HA -0.110 4.350 4.460 0.000 0.000 0.276 45 C C 2.696 177.711 174.990 0.042 0.000 1.236 45 C CA 0.525 59.568 59.018 0.041 0.000 1.735 45 C CB -0.658 27.103 27.740 0.034 0.000 2.031 45 C HN 0.241 nan 8.230 nan 0.000 0.474 46 V N 0.744 120.691 119.914 0.055 0.000 2.287 46 V HA -0.249 3.871 4.120 0.000 0.000 0.248 46 V C 2.331 178.508 176.094 0.138 0.000 1.053 46 V CA 2.256 64.616 62.300 0.100 0.000 1.027 46 V CB -0.751 31.142 31.823 0.116 0.000 0.646 46 V HN 0.597 nan 8.190 nan 0.000 0.447 47 E N -0.302 119.981 120.200 0.139 0.000 2.058 47 E HA -0.228 4.122 4.350 0.000 0.000 0.194 47 E C 2.459 179.053 176.600 -0.009 0.000 0.997 47 E CA 1.371 57.835 56.400 0.107 0.000 0.801 47 E CB -0.201 29.568 29.700 0.114 0.000 0.746 47 E HN 0.512 nan 8.360 nan 0.000 0.450 48 R N 0.211 120.717 120.500 0.010 0.000 2.075 48 R HA -0.052 4.288 4.340 0.000 0.000 0.232 48 R C 2.391 178.676 176.300 -0.025 0.000 1.126 48 R CA 0.979 57.075 56.100 -0.005 0.000 0.963 48 R CB -0.265 30.045 30.300 0.016 0.000 0.858 48 R HN 0.169 nan 8.270 nan 0.000 0.435 49 I N 1.216 121.777 120.570 -0.015 0.000 2.127 49 I HA -0.346 3.824 4.170 0.000 0.000 0.241 49 I C 2.531 178.606 176.117 -0.069 0.000 1.075 49 I CA 1.319 62.611 61.300 -0.013 0.000 1.334 49 I CB -0.478 37.537 38.000 0.025 0.000 1.040 49 I HN 0.307 nan 8.210 nan 0.000 0.405 50 N N 0.646 119.242 118.700 -0.172 0.000 2.069 50 N HA -0.275 4.465 4.740 0.000 0.000 0.191 50 N C 1.970 177.322 175.510 -0.263 0.000 1.031 50 N CA 1.528 54.366 53.050 -0.354 0.000 0.852 50 N CB -0.067 37.788 38.487 -1.054 0.000 1.018 50 N HN 0.336 nan 8.380 nan 0.000 0.423 51 E N 1.397 121.469 120.200 -0.212 0.000 2.077 51 E HA -0.192 4.158 4.350 0.000 0.000 0.193 51 E C 2.216 178.769 176.600 -0.078 0.000 0.989 51 E CA 1.327 57.648 56.400 -0.131 0.000 0.800 51 E CB -0.194 29.455 29.700 -0.084 0.000 0.746 51 E HN 0.639 nan 8.360 nan 0.000 0.452 52 M N -1.004 118.561 119.600 -0.058 0.000 2.236 52 M HA -0.048 4.432 4.480 0.000 0.000 0.266 52 M C 2.134 178.416 176.300 -0.031 0.000 1.070 52 M CA 1.173 56.454 55.300 -0.032 0.000 1.137 52 M CB -0.476 32.114 32.600 -0.016 0.000 1.378 52 M HN -0.150 nan 8.290 nan 0.000 0.426 53 V N 2.416 122.308 119.914 -0.037 0.000 2.343 53 V HA -0.243 3.877 4.120 0.000 0.000 0.247 53 V C 2.177 178.250 176.094 -0.034 0.000 1.051 53 V CA 2.087 64.370 62.300 -0.028 0.000 1.036 53 V CB -1.289 30.523 31.823 -0.018 0.000 0.654 53 V HN 0.545 nan 8.190 nan 0.000 0.451 54 N N 0.143 118.813 118.700 -0.051 0.000 2.166 54 N HA -0.113 4.627 4.740 0.000 0.000 0.186 54 N C 1.972 177.464 175.510 -0.028 0.000 1.019 54 N CA 1.163 54.189 53.050 -0.041 0.000 0.856 54 N CB -0.343 38.110 38.487 -0.057 0.000 0.993 54 N HN 0.464 nan 8.380 nan 0.000 0.426 55 R N 0.531 121.014 120.500 -0.029 0.000 2.081 55 R HA -0.001 4.339 4.340 0.000 0.000 0.235 55 R C 2.109 178.399 176.300 -0.016 0.000 1.131 55 R CA 1.315 57.403 56.100 -0.019 0.000 0.960 55 R CB -0.284 30.006 30.300 -0.017 0.000 0.856 55 R HN 0.186 nan 8.270 nan 0.000 0.436 56 A N 1.384 124.193 122.820 -0.018 0.000 1.902 56 A HA -0.181 4.139 4.320 0.000 0.000 0.217 56 A C 1.910 179.480 177.584 -0.023 0.000 1.181 56 A CA 1.324 53.349 52.037 -0.019 0.000 0.623 56 A CB -0.253 18.736 19.000 -0.018 0.000 0.818 56 A HN 0.200 nan 8.150 nan 0.000 0.443 57 K N -0.844 119.542 120.400 -0.023 0.000 2.063 57 K HA -0.141 4.179 4.320 0.000 0.000 0.208 57 K C 2.262 178.853 176.600 -0.015 0.000 1.048 57 K CA 1.304 57.578 56.287 -0.023 0.000 0.928 57 K CB -0.158 32.333 32.500 -0.015 0.000 0.713 57 K HN 0.223 nan 8.250 nan 0.000 0.442 58 R N 1.240 121.734 120.500 -0.010 0.000 2.075 58 R HA -0.049 4.291 4.340 0.000 0.000 0.232 58 R C 2.012 178.309 176.300 -0.005 0.000 1.126 58 R CA 1.208 57.307 56.100 -0.002 0.000 0.963 58 R CB -0.403 29.896 30.300 -0.002 0.000 0.858 58 R HN 0.229 nan 8.270 nan 0.000 0.435 59 K N 0.480 120.874 120.400 -0.011 0.000 2.063 59 K HA -0.082 4.238 4.320 0.000 0.000 0.208 59 K C 1.975 178.561 176.600 -0.023 0.000 1.048 59 K CA 1.697 57.976 56.287 -0.014 0.000 0.928 59 K CB -0.157 32.334 32.500 -0.015 0.000 0.713 59 K HN 0.145 nan 8.250 nan 0.000 0.442 60 A N 0.126 122.924 122.820 -0.035 0.000 2.119 60 A HA 0.097 4.417 4.320 0.000 0.000 0.217 60 A C 1.452 178.989 177.584 -0.079 0.000 1.153 60 A CA 1.099 53.098 52.037 -0.063 0.000 0.692 60 A CB -0.357 18.597 19.000 -0.078 0.000 0.799 60 A HN 0.453 nan 8.150 nan 0.000 0.458 61 G N -1.213 107.566 108.800 -0.034 0.000 2.149 61 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 61 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 61 G C 0.133 175.056 174.900 0.039 0.000 1.018 61 G CA 0.065 45.174 45.100 0.014 0.000 0.728 61 G HN 0.785 nan 8.290 nan 0.000 0.508 62 V N 0.913 120.826 119.914 -0.001 0.000 2.673 62 V HA 0.199 4.319 4.120 0.000 0.000 0.303 62 V C 0.951 177.142 176.094 0.161 0.000 1.046 62 V CA -0.147 62.182 62.300 0.049 0.000 1.126 62 V CB 0.846 32.667 31.823 -0.003 0.000 0.934 62 V HN 0.348 nan 8.190 nan 0.000 0.487 63 D N 5.364 125.925 120.400 0.268 0.000 2.382 63 D HA 0.242 4.882 4.640 0.000 0.000 0.240 63 D C -2.279 174.051 176.300 0.050 0.000 1.146 63 D CA -1.117 52.970 54.000 0.145 0.000 0.897 63 D CB 0.596 41.439 40.800 0.072 0.000 1.197 63 D HN 0.366 nan 8.370 nan 0.000 0.432 64 P HA 0.140 nan 4.420 nan 0.000 0.268 64 P C 0.286 177.533 177.300 -0.088 0.000 1.205 64 P CA -0.031 63.045 63.100 -0.040 0.000 0.771 64 P CB 0.433 32.099 31.700 -0.056 0.000 0.858 65 L N -0.837 120.313 121.223 -0.121 0.000 4.696 65 L HA -0.183 4.157 4.340 0.000 0.000 0.425 65 L C -0.126 176.727 176.870 -0.028 0.000 1.115 65 L CA 0.065 54.757 54.840 -0.247 0.000 0.996 65 L CB -2.231 39.456 42.059 -0.619 0.000 2.077 65 L HN 0.164 nan 8.230 nan 0.000 0.792 66 V N 1.849 121.779 119.914 0.025 0.000 2.432 66 V HA 0.342 4.462 4.120 0.000 0.000 0.271 66 V C -1.313 174.826 176.094 0.074 0.000 1.046 66 V CA -0.965 61.372 62.300 0.063 0.000 0.945 66 V CB 1.201 33.058 31.823 0.057 0.000 0.992 66 V HN -0.033 nan 8.190 nan 0.000 0.471 67 P HA 0.246 nan 4.420 nan 0.000 0.277 67 P C -0.590 176.688 177.300 -0.036 0.000 1.240 67 P CA -0.639 62.486 63.100 0.042 0.000 0.798 67 P CB 0.913 32.638 31.700 0.042 0.000 0.979 68 L N 2.236 123.413 121.223 -0.076 0.000 2.482 68 L HA 0.067 4.407 4.340 0.000 0.000 0.273 68 L C 2.211 178.971 176.870 -0.184 0.000 1.228 68 L CA 0.516 55.269 54.840 -0.144 0.000 0.827 68 L CB -0.710 41.259 42.059 -0.149 0.000 1.099 68 L HN 0.465 nan 8.230 nan 0.000 0.494 69 R N 0.843 121.173 120.500 -0.283 0.000 2.066 69 R HA 0.021 4.361 4.340 0.000 0.000 0.232 69 R C 0.375 176.578 176.300 -0.162 0.000 1.131 69 R CA 1.358 57.294 56.100 -0.274 0.000 0.955 69 R CB 0.103 30.096 30.300 -0.511 0.000 0.851 69 R HN 0.646 nan 8.270 nan 0.000 0.432 70 S N -1.856 113.762 115.700 -0.137 0.000 2.579 70 S HA 0.639 5.109 4.470 0.000 0.000 0.272 70 S C -2.260 172.307 174.600 -0.055 0.000 1.141 70 S CA -0.803 57.380 58.200 -0.027 0.000 0.843 70 S CB 1.089 64.411 63.200 0.203 0.000 1.122 70 S HN 0.103 nan 8.310 nan 0.000 0.468 71 L N 2.760 123.911 121.223 -0.119 0.000 2.491 71 L HA 0.739 5.079 4.340 0.000 0.000 0.267 71 L C -0.079 176.791 176.870 -0.001 0.000 0.971 71 L CA 0.091 54.888 54.840 -0.072 0.000 0.857 71 L CB 1.144 43.108 42.059 -0.158 0.000 1.226 71 L HN 0.740 nan 8.230 nan 0.000 0.408 72 G N 5.782 114.599 108.800 0.028 0.000 2.327 72 G HA2 0.516 4.476 3.960 0.000 0.000 0.302 72 G HA3 0.516 4.476 3.960 0.000 0.000 0.302 72 G C -0.764 174.157 174.900 0.036 0.000 1.113 72 G CA -0.419 44.694 45.100 0.022 0.000 0.921 72 G HN 0.553 nan 8.290 nan 0.000 0.425 73 L N 3.268 124.514 121.223 0.039 0.000 2.272 73 L HA 0.281 4.621 4.340 0.000 0.000 0.284 73 L C 0.502 177.391 176.870 0.031 0.000 1.045 73 L CA -0.621 54.246 54.840 0.044 0.000 0.842 73 L CB 1.417 43.510 42.059 0.057 0.000 1.224 73 L HN 0.585 nan 8.230 nan 0.000 0.430 74 S N 4.703 120.423 115.700 0.033 0.000 2.835 74 S HA 0.592 5.062 4.470 0.000 0.000 0.286 74 S C -0.342 174.282 174.600 0.041 0.000 1.194 74 S CA -0.729 57.492 58.200 0.033 0.000 1.031 74 S CB -0.016 63.203 63.200 0.032 0.000 1.216 74 S HN 0.421 nan 8.310 nan 0.000 0.502 75 L N 1.600 122.850 121.223 0.045 0.000 2.330 75 L HA 0.511 4.851 4.340 0.000 0.000 0.271 75 L C 0.442 177.354 176.870 0.071 0.000 1.013 75 L CA -0.993 53.880 54.840 0.055 0.000 0.816 75 L CB 1.681 43.773 42.059 0.055 0.000 1.287 75 L HN 0.402 nan 8.230 nan 0.000 0.435 76 S N 1.004 116.751 115.700 0.078 0.000 2.546 76 S HA 0.218 4.688 4.470 0.000 0.000 0.290 76 S C 1.029 175.701 174.600 0.120 0.000 1.290 76 S CA 0.659 58.926 58.200 0.111 0.000 1.069 76 S CB 0.646 63.920 63.200 0.123 0.000 0.846 76 S HN 1.060 nan 8.310 nan 0.000 0.495 77 G N 2.711 111.650 108.800 0.232 0.000 2.155 77 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 77 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 77 G C 0.858 175.880 174.900 0.203 0.000 0.983 77 G CA 0.297 45.573 45.100 0.294 0.000 0.676 77 G HN 1.073 nan 8.290 nan 0.000 0.528 78 G N 0.743 109.619 108.800 0.127 0.000 2.625 78 G HA2 0.137 4.097 3.960 0.000 0.000 0.214 78 G HA3 0.137 4.097 3.960 0.000 0.000 0.214 78 G C 1.217 176.147 174.900 0.051 0.000 1.132 78 G CA 1.436 46.572 45.100 0.060 0.000 0.782 78 G HN 0.731 nan 8.290 nan 0.000 0.538 79 D N -0.528 119.930 120.400 0.097 0.000 2.355 79 D HA -0.036 4.604 4.640 0.000 0.000 0.218 79 D C 1.084 177.445 176.300 0.101 0.000 1.004 79 D CA -0.038 54.017 54.000 0.092 0.000 0.880 79 D CB -0.270 40.594 40.800 0.107 0.000 0.911 79 D HN 0.247 nan 8.370 nan 0.000 0.528 80 Q N 1.163 121.025 119.800 0.103 0.000 2.281 80 Q HA -0.008 4.332 4.340 0.000 0.000 0.267 80 Q C 0.875 176.854 176.000 -0.034 0.000 1.053 80 Q CA 0.013 55.855 55.803 0.065 0.000 0.905 80 Q CB 1.140 29.880 28.738 0.004 0.000 1.195 80 Q HN 0.306 nan 8.270 nan 0.000 0.398 81 E N 3.333 123.536 120.200 0.004 0.000 2.038 81 E HA -0.257 4.093 4.350 0.000 0.000 0.195 81 E C 0.462 177.027 176.600 -0.058 0.000 1.000 81 E CA 1.702 58.093 56.400 -0.015 0.000 0.803 81 E CB 0.343 30.051 29.700 0.013 0.000 0.750 81 E HN 0.674 nan 8.360 nan 0.000 0.448 82 D N 0.035 120.397 120.400 -0.064 0.000 2.084 82 D HA -0.146 4.494 4.640 0.000 0.000 0.194 82 D C 1.846 178.047 176.300 -0.166 0.000 0.990 82 D CA 1.609 55.555 54.000 -0.089 0.000 0.826 82 D CB -0.468 40.291 40.800 -0.068 0.000 0.971 82 D HN 0.319 nan 8.370 nan 0.000 0.453 83 A N 0.552 123.202 122.820 -0.283 0.000 1.902 83 A HA -0.041 4.279 4.320 0.000 0.000 0.217 83 A C 2.356 179.736 177.584 -0.340 0.000 1.181 83 A CA 2.201 53.956 52.037 -0.471 0.000 0.623 83 A CB -1.089 17.246 19.000 -1.109 0.000 0.818 83 A HN 0.314 nan 8.150 nan 0.000 0.443 84 G N -0.687 107.963 108.800 -0.249 0.000 2.421 84 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 84 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 84 G C 1.740 176.564 174.900 -0.127 0.000 1.171 84 G CA 1.010 46.015 45.100 -0.159 0.000 0.775 84 G HN 0.554 nan 8.290 nan 0.000 0.543 85 R N 0.038 120.474 120.500 -0.107 0.000 2.083 85 R HA -0.038 4.302 4.340 0.000 0.000 0.237 85 R C 2.587 178.825 176.300 -0.104 0.000 1.137 85 R CA 1.510 57.559 56.100 -0.084 0.000 0.951 85 R CB -0.364 29.898 30.300 -0.063 0.000 0.851 85 R HN 0.432 nan 8.270 nan 0.000 0.434 86 I N 0.816 121.313 120.570 -0.121 0.000 2.202 86 I HA -0.301 3.869 4.170 0.000 0.000 0.242 86 I C 2.287 178.324 176.117 -0.132 0.000 1.091 86 I CA 1.085 62.314 61.300 -0.119 0.000 1.368 86 I CB -0.203 37.724 38.000 -0.122 0.000 1.058 86 I HN 0.213 nan 8.210 nan 0.000 0.410 87 L N 0.326 121.457 121.223 -0.154 0.000 2.013 87 L HA -0.262 4.078 4.340 0.000 0.000 0.212 87 L C 2.499 179.249 176.870 -0.200 0.000 1.073 87 L CA 1.643 56.392 54.840 -0.150 0.000 0.753 87 L CB -0.489 41.483 42.059 -0.144 0.000 0.890 87 L HN 0.236 nan 8.230 nan 0.000 0.432 88 I N -0.653 119.782 120.570 -0.225 0.000 2.252 88 I HA -0.244 3.926 4.170 0.000 0.000 0.245 88 I C 2.432 178.378 176.117 -0.284 0.000 1.102 88 I CA 1.187 62.279 61.300 -0.347 0.000 1.385 88 I CB -0.351 37.514 38.000 -0.226 0.000 1.064 88 I HN 0.295 nan 8.210 nan 0.000 0.414 89 E N 0.659 120.757 120.200 -0.169 0.000 2.085 89 E HA -0.235 4.115 4.350 0.000 0.000 0.194 89 E C 2.116 178.636 176.600 -0.133 0.000 0.994 89 E CA 1.156 57.482 56.400 -0.124 0.000 0.801 89 E CB -0.032 29.613 29.700 -0.091 0.000 0.743 89 E HN 0.420 nan 8.360 nan 0.000 0.453 90 E N 0.686 120.805 120.200 -0.135 0.000 2.046 90 E HA -0.121 4.229 4.350 0.000 0.000 0.190 90 E C 2.354 178.882 176.600 -0.120 0.000 0.982 90 E CA 0.562 56.890 56.400 -0.120 0.000 0.800 90 E CB -0.267 29.381 29.700 -0.088 0.000 0.756 90 E HN 0.273 nan 8.360 nan 0.000 0.449 91 L N 0.619 121.768 121.223 -0.124 0.000 2.013 91 L HA -0.229 4.111 4.340 0.000 0.000 0.212 91 L C 2.738 179.590 176.870 -0.031 0.000 1.073 91 L CA 1.548 56.362 54.840 -0.044 0.000 0.753 91 L CB -0.380 41.490 42.059 -0.315 0.000 0.890 91 L HN 0.050 nan 8.230 nan 0.000 0.432 92 R N -0.463 119.957 120.500 -0.134 0.000 2.081 92 R HA -0.192 4.148 4.340 0.000 0.000 0.235 92 R C 1.991 178.250 176.300 -0.067 0.000 1.131 92 R CA 1.808 57.889 56.100 -0.033 0.000 0.960 92 R CB -0.419 29.861 30.300 -0.032 0.000 0.856 92 R HN 0.357 nan 8.270 nan 0.000 0.436 93 D N 0.260 120.593 120.400 -0.112 0.000 2.084 93 D HA -0.106 4.534 4.640 0.000 0.000 0.196 93 D C 1.924 178.102 176.300 -0.204 0.000 0.985 93 D CA 1.255 55.175 54.000 -0.133 0.000 0.826 93 D CB 0.200 40.924 40.800 -0.126 0.000 0.978 93 D HN 0.025 nan 8.370 nan 0.000 0.456 94 R N -1.205 119.094 120.500 -0.335 0.000 2.119 94 R HA 0.051 4.391 4.340 0.000 0.000 0.222 94 R C 0.314 176.128 176.300 -0.809 0.000 1.088 94 R CA 0.559 56.252 56.100 -0.679 0.000 0.984 94 R CB 0.099 29.762 30.300 -1.061 0.000 0.884 94 R HN 0.260 nan 8.270 nan 0.000 0.447 95 F N 0.764 120.720 119.950 0.009 0.000 2.584 95 F HA 0.290 4.817 4.527 0.000 0.000 0.328 95 F C -1.685 174.130 175.800 0.026 0.000 1.407 95 F CA -1.905 56.124 58.000 0.048 0.000 1.145 95 F CB 1.601 40.643 39.000 0.070 0.000 1.440 95 F HN -0.154 nan 8.300 nan 0.000 0.580 96 P HA -0.163 nan 4.420 nan 0.000 0.225 96 P C 0.589 177.728 177.300 -0.269 0.000 1.148 96 P CA 1.446 64.446 63.100 -0.166 0.000 0.779 96 P CB -0.045 31.439 31.700 -0.360 0.000 0.780 97 Y N -1.399 118.978 120.300 0.128 0.000 2.468 97 Y HA 0.183 4.733 4.550 -0.000 0.000 0.268 97 Y C 2.371 178.319 175.900 0.079 0.000 1.177 97 Y CA -0.312 57.840 58.100 0.086 0.000 1.265 97 Y CB -0.282 38.219 38.460 0.069 0.000 1.103 97 Y HN -0.136 nan 8.280 nan 0.000 0.522 98 L N -0.952 120.403 121.223 0.220 0.000 1.973 98 L HA -0.074 4.266 4.340 0.000 0.000 0.208 98 L C 0.719 177.620 176.870 0.052 0.000 1.073 98 L CA 1.515 56.451 54.840 0.160 0.000 0.746 98 L CB -0.060 42.142 42.059 0.240 0.000 0.891 98 L HN 0.214 nan 8.230 nan 0.000 0.433 99 S N -2.132 113.562 115.700 -0.010 0.000 2.537 99 S HA 0.191 4.661 4.470 0.000 0.000 0.270 99 S C 0.269 174.748 174.600 -0.201 0.000 1.142 99 S CA -0.712 57.351 58.200 -0.227 0.000 0.870 99 S CB 1.607 64.460 63.200 -0.579 0.000 1.112 99 S HN 0.304 nan 8.310 nan 0.000 0.466 100 E N 1.237 121.343 120.200 -0.157 0.000 2.107 100 E HA 0.026 4.376 4.350 0.000 0.000 0.191 100 E C 0.540 177.106 176.600 -0.057 0.000 0.982 100 E CA 0.884 57.242 56.400 -0.070 0.000 0.809 100 E CB 0.105 29.776 29.700 -0.048 0.000 0.756 100 E HN 0.654 nan 8.360 nan 0.000 0.459 101 S N -0.892 114.708 115.700 -0.168 0.000 2.588 101 S HA 0.561 5.031 4.470 0.000 0.000 0.275 101 S C -1.257 173.188 174.600 -0.259 0.000 1.130 101 S CA -0.937 57.240 58.200 -0.038 0.000 0.855 101 S CB 1.181 64.449 63.200 0.113 0.000 1.116 101 S HN 0.084 nan 8.310 nan 0.000 0.472 102 Y N 0.201 120.522 120.300 0.035 0.000 2.492 102 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 102 Y C -0.673 175.046 175.900 -0.302 0.000 0.997 102 Y CA -1.004 57.056 58.100 -0.067 0.000 1.025 102 Y CB 1.969 40.407 38.460 -0.038 0.000 1.263 102 Y HN 0.733 nan 8.280 nan 0.000 0.454 103 L N 5.203 126.313 121.223 -0.188 0.000 2.356 103 L HA 0.581 4.921 4.340 0.000 0.000 0.277 103 L C -1.478 175.338 176.870 -0.090 0.000 0.996 103 L CA -0.798 53.847 54.840 -0.324 0.000 0.822 103 L CB 1.124 42.976 42.059 -0.346 0.000 1.256 103 L HN 0.616 nan 8.230 nan 0.000 0.413 104 I N 3.902 124.430 120.570 -0.070 0.000 2.354 104 I HA 0.436 4.606 4.170 0.000 0.000 0.292 104 I C 0.308 176.414 176.117 -0.019 0.000 0.989 104 I CA -0.039 61.244 61.300 -0.029 0.000 1.188 104 I CB 1.378 39.354 38.000 -0.039 0.000 1.342 104 I HN 0.568 nan 8.210 nan 0.000 0.457 105 T N 3.952 118.506 114.554 0.000 0.000 2.654 105 T HA 0.440 4.790 4.350 0.000 0.000 0.289 105 T C -0.223 174.493 174.700 0.027 0.000 1.062 105 T CA -0.123 61.985 62.100 0.013 0.000 1.041 105 T CB 1.788 70.663 68.868 0.012 0.000 1.417 105 T HN 0.578 nan 8.240 nan 0.000 0.510 106 T N 1.765 116.338 114.554 0.032 0.000 2.913 106 T HA 0.246 4.596 4.350 0.000 0.000 0.287 106 T C 0.919 175.641 174.700 0.036 0.000 1.008 106 T CA -0.116 62.008 62.100 0.041 0.000 1.067 106 T CB 0.891 69.782 68.868 0.037 0.000 0.996 106 T HN 0.773 nan 8.240 nan 0.000 0.513 107 D N 2.164 122.590 120.400 0.043 0.000 2.116 107 D HA -0.176 4.464 4.640 0.000 0.000 0.193 107 D C 2.044 178.362 176.300 0.031 0.000 0.998 107 D CA 1.636 55.660 54.000 0.040 0.000 0.836 107 D CB -0.746 40.083 40.800 0.048 0.000 0.951 107 D HN 0.518 nan 8.370 nan 0.000 0.449 108 A N 1.045 123.878 122.820 0.023 0.000 1.933 108 A HA 0.137 4.457 4.320 0.000 0.000 0.218 108 A C 2.472 180.060 177.584 0.007 0.000 1.175 108 A CA 2.493 54.536 52.037 0.011 0.000 0.628 108 A CB -0.962 18.037 19.000 -0.002 0.000 0.814 108 A HN 0.397 nan 8.150 nan 0.000 0.444 109 A N -0.418 122.408 122.820 0.010 0.000 1.902 109 A HA 0.117 4.437 4.320 0.000 0.000 0.217 109 A C 2.414 180.006 177.584 0.015 0.000 1.181 109 A CA 1.930 53.972 52.037 0.008 0.000 0.623 109 A CB -1.382 17.626 19.000 0.012 0.000 0.818 109 A HN 0.719 nan 8.150 nan 0.000 0.443 110 G N -0.824 107.990 108.800 0.022 0.000 2.418 110 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 110 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 110 G C 1.826 176.745 174.900 0.032 0.000 1.158 110 G CA 1.314 46.431 45.100 0.029 0.000 0.771 110 G HN 0.483 nan 8.290 nan 0.000 0.545 111 S N 0.565 116.281 115.700 0.027 0.000 2.348 111 S HA -0.064 4.406 4.470 0.000 0.000 0.221 111 S C 2.293 176.904 174.600 0.018 0.000 1.033 111 S CA 1.020 59.235 58.200 0.025 0.000 1.010 111 S CB -0.271 62.940 63.200 0.018 0.000 0.891 111 S HN 0.372 nan 8.310 nan 0.000 0.442 112 I N 1.854 122.426 120.570 0.003 0.000 2.163 112 I HA -0.255 3.915 4.170 0.000 0.000 0.243 112 I C 2.625 178.745 176.117 0.004 0.000 1.085 112 I CA 1.265 62.556 61.300 -0.014 0.000 1.347 112 I CB -0.459 37.522 38.000 -0.032 0.000 1.044 112 I HN 0.272 nan 8.210 nan 0.000 0.408 113 A N -0.031 122.805 122.820 0.025 0.000 2.070 113 A HA -0.169 4.151 4.320 0.000 0.000 0.220 113 A C 2.303 179.978 177.584 0.152 0.000 1.159 113 A CA 2.126 54.202 52.037 0.064 0.000 0.656 113 A CB -0.918 18.113 19.000 0.052 0.000 0.800 113 A HN 0.431 nan 8.150 nan 0.000 0.453 114 T N -0.277 114.347 114.554 0.118 0.000 2.857 114 T HA 0.116 4.466 4.350 0.000 0.000 0.266 114 T C 2.101 176.938 174.700 0.228 0.000 1.048 114 T CA 1.350 63.534 62.100 0.140 0.000 1.139 114 T CB -0.161 68.760 68.868 0.088 0.000 0.874 114 T HN 0.565 nan 8.240 nan 0.000 0.455 115 A N 1.252 124.170 122.820 0.164 0.000 1.956 115 A HA 0.318 4.638 4.320 0.000 0.000 0.212 115 A C 1.269 178.887 177.584 0.057 0.000 1.188 115 A CA 0.757 52.877 52.037 0.139 0.000 0.675 115 A CB 0.098 19.116 19.000 0.030 0.000 0.845 115 A HN 0.536 nan 8.150 nan 0.000 0.455 116 T N -4.258 110.212 114.554 -0.140 0.000 2.889 116 T HA 0.527 4.877 4.350 0.000 0.000 0.315 116 T C -2.888 171.507 174.700 -0.507 0.000 1.291 116 T CA -0.913 60.873 62.100 -0.523 0.000 1.028 116 T CB 2.266 70.955 68.868 -0.298 0.000 1.235 116 T HN -0.045 nan 8.240 nan 0.000 0.491 117 P HA 0.325 nan 4.420 nan 0.000 0.267 117 P C -0.218 176.959 177.300 -0.205 0.000 1.289 117 P CA 0.210 63.119 63.100 -0.317 0.000 0.866 117 P CB 0.309 31.839 31.700 -0.284 0.000 1.309 118 D N 0.129 120.396 120.400 -0.222 0.000 2.440 118 D HA 0.317 4.957 4.640 0.000 0.000 0.216 118 D C 0.925 177.151 176.300 -0.124 0.000 1.150 118 D CA 0.453 54.363 54.000 -0.151 0.000 0.832 118 D CB 0.567 41.276 40.800 -0.151 0.000 0.992 118 D HN 0.136 nan 8.370 nan 0.000 0.502 119 G N -0.572 108.154 108.800 -0.124 0.000 2.692 119 G HA2 0.351 4.311 3.960 0.000 0.000 0.686 119 G HA3 0.351 4.311 3.960 0.000 0.000 0.686 119 G C 0.027 174.852 174.900 -0.123 0.000 1.243 119 G CA -0.606 44.429 45.100 -0.109 0.000 0.782 119 G HN 0.544 nan 8.290 nan 0.000 0.625 120 G N -1.514 107.215 108.800 -0.118 0.000 2.428 120 G HA2 0.753 4.713 3.960 0.000 0.000 0.304 120 G HA3 0.753 4.713 3.960 0.000 0.000 0.304 120 G C -1.402 173.424 174.900 -0.122 0.000 1.303 120 G CA 0.356 45.378 45.100 -0.131 0.000 0.825 120 G HN 1.763 nan 8.290 nan 0.000 0.484 121 V N -0.114 119.723 119.914 -0.128 0.000 2.540 121 V HA 0.727 4.847 4.120 0.000 0.000 0.302 121 V C -0.375 175.668 176.094 -0.086 0.000 1.035 121 V CA -0.822 61.412 62.300 -0.110 0.000 0.873 121 V CB 1.298 33.038 31.823 -0.138 0.000 0.992 121 V HN 0.834 nan 8.190 nan 0.000 0.428 122 V N 6.369 126.249 119.914 -0.057 0.000 2.628 122 V HA 0.719 4.839 4.120 0.000 0.000 0.306 122 V C -1.265 174.827 176.094 -0.002 0.000 1.045 122 V CA -0.674 61.602 62.300 -0.041 0.000 0.905 122 V CB 1.909 33.716 31.823 -0.027 0.000 0.997 122 V HN 0.732 nan 8.190 nan 0.000 0.436 123 L N 7.616 128.853 121.223 0.022 0.000 2.377 123 L HA 0.626 4.966 4.340 0.000 0.000 0.270 123 L C -0.688 176.328 176.870 0.242 0.000 0.991 123 L CA 0.080 54.996 54.840 0.127 0.000 0.851 123 L CB 1.235 43.414 42.059 0.201 0.000 1.218 123 L HN 0.596 nan 8.230 nan 0.000 0.420 124 I N 3.243 123.916 120.570 0.172 0.000 2.342 124 I HA 0.388 4.558 4.170 0.000 0.000 0.291 124 I C 0.197 176.410 176.117 0.161 0.000 1.010 124 I CA -0.182 61.235 61.300 0.194 0.000 1.308 124 I CB 1.508 39.562 38.000 0.090 0.000 1.400 124 I HN 0.619 nan 8.210 nan 0.000 0.488 125 S N 4.349 120.163 115.700 0.190 0.000 2.746 125 S HA 0.709 5.179 4.470 0.000 0.000 0.273 125 S C -0.129 174.456 174.600 -0.025 0.000 1.172 125 S CA -0.406 57.758 58.200 -0.059 0.000 1.116 125 S CB 0.719 63.694 63.200 -0.374 0.000 1.057 125 S HN 0.872 nan 8.310 nan 0.000 0.483 126 G N 1.811 110.625 108.800 0.023 0.000 3.392 126 G HA2 0.291 4.251 3.960 0.000 0.000 0.185 126 G HA3 0.291 4.251 3.960 0.000 0.000 0.185 126 G C 1.174 176.113 174.900 0.065 0.000 1.206 126 G CA 0.362 45.491 45.100 0.048 0.000 0.776 126 G HN 0.694 nan 8.290 nan 0.000 0.697 127 T N -1.389 113.220 114.554 0.091 0.000 2.788 127 T HA 0.257 4.607 4.350 0.000 0.000 0.268 127 T C 1.250 176.049 174.700 0.165 0.000 1.044 127 T CA 1.468 63.652 62.100 0.139 0.000 1.139 127 T CB -0.397 68.548 68.868 0.128 0.000 0.867 127 T HN 0.842 nan 8.240 nan 0.000 0.454 128 G N 0.387 109.253 108.800 0.110 0.000 2.735 128 G HA2 0.584 4.544 3.960 0.000 0.000 0.301 128 G HA3 0.584 4.544 3.960 0.000 0.000 0.301 128 G C -0.939 173.983 174.900 0.036 0.000 1.279 128 G CA -0.441 44.714 45.100 0.091 0.000 1.019 128 G HN 0.646 nan 8.290 nan 0.000 0.497 129 S N -0.707 114.993 115.700 -0.001 0.000 2.599 129 S HA 0.794 5.264 4.470 0.000 0.000 0.287 129 S C -1.003 173.558 174.600 -0.064 0.000 1.105 129 S CA -0.907 57.251 58.200 -0.070 0.000 0.899 129 S CB 2.466 65.547 63.200 -0.198 0.000 1.100 129 S HN 0.764 nan 8.310 nan 0.000 0.482 130 N N -0.523 118.136 118.700 -0.068 0.000 2.710 130 N HA 0.346 5.086 4.740 0.000 0.000 0.257 130 N C -2.209 173.305 175.510 0.007 0.000 1.140 130 N CA -0.338 52.686 53.050 -0.043 0.000 0.953 130 N CB 1.858 40.310 38.487 -0.058 0.000 1.664 130 N HN 0.910 nan 8.380 nan 0.000 0.497 131 C N 3.836 123.169 119.300 0.056 0.000 2.364 131 C HA 0.739 5.199 4.460 0.000 0.000 0.324 131 C C -1.133 173.855 174.990 -0.002 0.000 1.234 131 C CA -0.460 58.595 59.018 0.061 0.000 1.417 131 C CB -0.185 27.648 27.740 0.155 0.000 2.101 131 C HN 0.555 nan 8.230 nan 0.000 0.466 132 R N 4.222 124.711 120.500 -0.018 0.000 2.621 132 R HA 0.654 4.994 4.340 0.000 0.000 0.292 132 R C -1.392 174.880 176.300 -0.046 0.000 0.969 132 R CA -0.726 55.352 56.100 -0.038 0.000 0.887 132 R CB 1.906 32.183 30.300 -0.039 0.000 1.180 132 R HN 0.724 nan 8.270 nan 0.000 0.450 133 L N 3.171 124.361 121.223 -0.054 0.000 2.346 133 L HA 0.626 4.966 4.340 0.000 0.000 0.276 133 L C -1.012 175.821 176.870 -0.061 0.000 1.006 133 L CA -0.307 54.490 54.840 -0.072 0.000 0.817 133 L CB 1.352 43.360 42.059 -0.086 0.000 1.272 133 L HN 0.586 nan 8.230 nan 0.000 0.421 134 I N 5.063 125.592 120.570 -0.068 0.000 2.411 134 I HA 0.375 4.545 4.170 0.000 0.000 0.284 134 I C -0.274 175.799 176.117 -0.073 0.000 1.012 134 I CA -0.637 60.628 61.300 -0.058 0.000 1.119 134 I CB 1.245 39.215 38.000 -0.049 0.000 1.261 134 I HN 0.603 nan 8.210 nan 0.000 0.448 135 N N 7.228 125.889 118.700 -0.066 0.000 2.399 135 N HA 0.179 4.919 4.740 0.000 0.000 0.250 135 N C -1.646 173.827 175.510 -0.062 0.000 1.272 135 N CA -1.363 51.644 53.050 -0.071 0.000 0.928 135 N CB 0.914 39.366 38.487 -0.058 0.000 1.158 135 N HN 0.255 nan 8.380 nan 0.000 0.463 136 P HA -0.150 nan 4.420 nan 0.000 0.217 136 P C 0.497 177.773 177.300 -0.040 0.000 1.148 136 P CA 1.324 64.390 63.100 -0.056 0.000 0.828 136 P CB 0.121 31.790 31.700 -0.052 0.000 0.783 137 D N -1.994 118.386 120.400 -0.032 0.000 2.363 137 D HA 0.043 4.683 4.640 0.000 0.000 0.226 137 D C 1.457 177.745 176.300 -0.020 0.000 1.020 137 D CA 0.879 54.865 54.000 -0.022 0.000 0.892 137 D CB -0.946 39.844 40.800 -0.016 0.000 0.900 137 D HN 0.250 nan 8.370 nan 0.000 0.531 138 G N 0.075 108.860 108.800 -0.026 0.000 2.175 138 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 138 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 138 G C 0.379 175.269 174.900 -0.016 0.000 0.982 138 G CA 0.361 45.449 45.100 -0.020 0.000 0.641 138 G HN 0.857 nan 8.290 nan 0.000 0.527 139 S N 0.057 115.747 115.700 -0.018 0.000 2.572 139 S HA 0.596 5.066 4.470 0.000 0.000 0.279 139 S C -0.057 174.531 174.600 -0.021 0.000 1.341 139 S CA 0.205 58.396 58.200 -0.014 0.000 1.043 139 S CB 1.838 65.030 63.200 -0.014 0.000 0.887 139 S HN 0.516 nan 8.310 nan 0.000 0.516 140 E N 0.523 120.715 120.200 -0.014 0.000 2.312 140 E HA 0.681 5.031 4.350 0.000 0.000 0.267 140 E C -1.013 175.577 176.600 -0.015 0.000 0.894 140 E CA -0.838 55.551 56.400 -0.018 0.000 0.773 140 E CB 2.237 31.932 29.700 -0.009 0.000 1.241 140 E HN 0.595 nan 8.360 nan 0.000 0.432 141 S N -0.254 115.432 115.700 -0.024 0.000 2.570 141 S HA 0.828 5.298 4.470 0.000 0.000 0.270 141 S C -1.261 173.322 174.600 -0.030 0.000 1.149 141 S CA -0.350 57.838 58.200 -0.020 0.000 0.837 141 S CB 1.861 65.045 63.200 -0.027 0.000 1.124 141 S HN 0.663 nan 8.310 nan 0.000 0.465 142 G N 0.072 108.857 108.800 -0.025 0.000 2.677 142 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 142 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 142 G C -1.674 173.200 174.900 -0.042 0.000 1.435 142 G CA -0.345 44.726 45.100 -0.049 0.000 0.826 142 G HN 0.950 nan 8.290 nan 0.000 0.491 143 C N 0.304 119.567 119.300 -0.062 0.000 2.535 143 C HA 0.939 5.399 4.460 0.000 0.000 0.319 143 C C 0.970 175.885 174.990 -0.126 0.000 1.171 143 C CA 1.418 60.381 59.018 -0.092 0.000 1.394 143 C CB 0.333 27.987 27.740 -0.143 0.000 1.990 143 C HN 2.616 nan 8.230 nan 0.000 0.466 144 G N 3.388 112.061 108.800 -0.212 0.000 2.553 144 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 144 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 144 G C 0.920 175.379 174.900 -0.735 0.000 1.277 144 G CA 0.791 45.748 45.100 -0.238 0.000 0.910 144 G HN 2.723 nan 8.290 nan 0.000 0.576 145 G N -2.219 106.336 108.800 -0.408 0.000 2.143 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 145 G C 0.836 175.451 174.900 -0.476 0.000 0.991 145 G CA 1.268 46.107 45.100 -0.434 0.000 0.689 145 G HN 1.466 nan 8.290 nan 0.000 0.522 146 W N 0.498 121.763 121.300 -0.059 0.000 3.290 146 W HA 0.462 5.122 4.660 -0.000 0.000 0.287 146 W C 1.574 177.962 176.519 -0.219 0.000 1.288 146 W CA 0.320 57.573 57.345 -0.155 0.000 1.725 146 W CB 0.405 29.787 29.460 -0.131 0.000 1.103 146 W HN 1.109 nan 8.180 nan 0.000 0.670 147 G N 1.029 109.842 108.800 0.021 0.000 2.756 147 G HA2 -0.321 3.639 3.960 0.000 0.000 0.678 147 G HA3 -0.321 3.639 3.960 0.000 0.000 0.678 147 G C 0.540 175.404 174.900 -0.059 0.000 1.349 147 G CA -0.186 44.885 45.100 -0.048 0.000 0.847 147 G HN 0.467 nan 8.290 nan 0.000 0.548 148 H N -0.392 118.566 119.070 -0.186 0.000 2.489 148 H HA 0.002 4.558 4.556 0.000 0.000 0.293 148 H C 2.163 177.367 175.328 -0.207 0.000 1.066 148 H CA 1.673 57.518 56.048 -0.338 0.000 1.305 148 H CB -0.119 29.089 29.762 -0.924 0.000 1.386 148 H HN 0.396 nan 8.280 nan 0.000 0.551 149 M N -0.241 118.990 119.600 -0.616 0.000 2.595 149 M HA 0.068 4.548 4.480 0.000 0.000 0.248 149 M C 0.954 177.125 176.300 -0.215 0.000 1.119 149 M CA 0.536 55.568 55.300 -0.447 0.000 1.079 149 M CB -0.109 32.189 32.600 -0.503 0.000 1.472 149 M HN 0.378 nan 8.290 nan 0.000 0.501 150 M N -1.318 118.206 119.600 -0.127 0.000 2.439 150 M HA 0.349 4.829 4.480 0.000 0.000 0.435 150 M C 0.205 176.538 176.300 0.056 0.000 1.072 150 M CA 0.187 55.447 55.300 -0.066 0.000 0.953 150 M CB 0.700 33.218 32.600 -0.136 0.000 1.896 150 M HN 0.152 nan 8.290 nan 0.000 0.632 151 G N -1.154 107.712 108.800 0.109 0.000 2.528 151 G HA2 0.172 4.132 3.960 0.000 0.000 0.078 151 G HA3 0.172 4.132 3.960 0.000 0.000 0.078 151 G C -0.955 174.061 174.900 0.192 0.000 1.008 151 G CA 0.024 45.230 45.100 0.178 0.000 1.309 151 G HN -0.050 nan 8.290 nan 0.000 0.564 152 D N 1.156 121.647 120.400 0.152 0.000 2.837 152 D HA -0.107 4.533 4.640 0.000 0.000 0.230 152 D C 0.237 176.549 176.300 0.021 0.000 1.152 152 D CA 1.581 55.654 54.000 0.122 0.000 0.736 152 D CB -0.825 40.096 40.800 0.201 0.000 1.084 152 D HN 0.548 nan 8.370 nan 0.000 0.429 153 E N -0.277 119.829 120.200 -0.155 0.000 2.415 153 E HA 0.366 4.716 4.350 0.000 0.000 0.263 153 E C 1.666 177.823 176.600 -0.737 0.000 0.995 153 E CA 1.070 56.993 56.400 -0.796 0.000 0.915 153 E CB 0.291 29.651 29.700 -0.566 0.000 0.951 153 E HN 0.307 nan 8.360 nan 0.000 0.449 154 G N 2.327 110.502 108.800 -1.042 0.000 2.157 154 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 154 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 154 G C 0.415 175.151 174.900 -0.273 0.000 0.979 154 G CA 0.378 45.130 45.100 -0.580 0.000 0.650 154 G HN 0.724 nan 8.290 nan 0.000 0.529 155 S N -0.489 115.155 115.700 -0.094 0.000 2.681 155 S HA 0.796 5.266 4.470 0.000 0.000 0.270 155 S C 1.797 176.448 174.600 0.085 0.000 1.209 155 S CA 0.403 58.608 58.200 0.008 0.000 0.988 155 S CB 1.687 64.954 63.200 0.112 0.000 1.006 155 S HN 1.607 nan 8.310 nan 0.000 0.558 156 A N 0.251 123.115 122.820 0.073 0.000 1.902 156 A HA -0.017 4.303 4.320 0.000 0.000 0.217 156 A C 1.959 179.644 177.584 0.168 0.000 1.181 156 A CA 1.613 53.692 52.037 0.070 0.000 0.623 156 A CB -1.536 17.503 19.000 0.065 0.000 0.818 156 A HN 0.995 nan 8.150 nan 0.000 0.443 157 Y N -1.239 119.175 120.300 0.191 0.000 2.081 157 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 157 Y C 2.214 178.336 175.900 0.371 0.000 1.163 157 Y CA 2.279 60.569 58.100 0.316 0.000 1.135 157 Y CB -0.641 37.999 38.460 0.299 0.000 0.970 157 Y HN 0.519 nan 8.280 nan 0.000 0.498 158 W N 0.674 122.079 121.300 0.176 0.000 2.358 158 W HA -0.233 4.427 4.660 0.000 0.000 0.303 158 W C 2.124 178.640 176.519 -0.006 0.000 1.208 158 W CA 2.522 59.921 57.345 0.089 0.000 1.274 158 W CB -0.469 29.042 29.460 0.084 0.000 1.138 158 W HN 0.135 nan 8.180 nan 0.000 0.515 159 I N 0.568 121.231 120.570 0.156 0.000 2.163 159 I HA -0.357 3.813 4.170 0.000 0.000 0.243 159 I C 2.639 178.645 176.117 -0.185 0.000 1.085 159 I CA 1.638 62.863 61.300 -0.126 0.000 1.347 159 I CB -1.134 36.703 38.000 -0.272 0.000 1.044 159 I HN 0.091 nan 8.210 nan 0.000 0.408 160 A N -0.104 122.649 122.820 -0.113 0.000 1.883 160 A HA -0.301 4.019 4.320 0.000 0.000 0.217 160 A C 2.363 179.978 177.584 0.051 0.000 1.186 160 A CA 1.933 53.938 52.037 -0.053 0.000 0.624 160 A CB -1.056 17.869 19.000 -0.125 0.000 0.822 160 A HN 0.532 nan 8.150 nan 0.000 0.444 161 H N -0.717 118.304 119.070 -0.082 0.000 2.357 161 H HA -0.074 4.482 4.556 0.000 0.000 0.301 161 H C 2.058 177.267 175.328 -0.198 0.000 1.082 161 H CA 1.741 57.735 56.048 -0.090 0.000 1.342 161 H CB -0.046 29.502 29.762 -0.358 0.000 1.389 161 H HN 0.443 nan 8.280 nan 0.000 0.511 162 Q N 0.327 119.971 119.800 -0.260 0.000 2.084 162 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 162 Q C 2.465 178.361 176.000 -0.173 0.000 0.978 162 Q CA 1.201 56.798 55.803 -0.344 0.000 0.844 162 Q CB -0.436 27.884 28.738 -0.697 0.000 0.898 162 Q HN 0.533 nan 8.270 nan 0.000 0.426 163 A N 0.367 123.125 122.820 -0.103 0.000 1.858 163 A HA -0.135 4.185 4.320 0.000 0.000 0.216 163 A C 2.449 180.073 177.584 0.066 0.000 1.190 163 A CA 1.680 53.731 52.037 0.022 0.000 0.617 163 A CB -0.798 18.248 19.000 0.078 0.000 0.827 163 A HN 0.208 nan 8.150 nan 0.000 0.443 164 V N 0.417 120.362 119.914 0.051 0.000 2.287 164 V HA -0.258 3.862 4.120 0.000 0.000 0.248 164 V C 2.600 178.646 176.094 -0.080 0.000 1.053 164 V CA 2.492 64.779 62.300 -0.022 0.000 1.027 164 V CB -0.685 31.060 31.823 -0.131 0.000 0.646 164 V HN 0.620 nan 8.190 nan 0.000 0.447 165 K N 0.579 120.826 120.400 -0.254 0.000 2.057 165 K HA -0.101 4.219 4.320 0.000 0.000 0.207 165 K C 1.803 178.391 176.600 -0.021 0.000 1.049 165 K CA 1.649 57.809 56.287 -0.210 0.000 0.931 165 K CB -0.607 31.739 32.500 -0.256 0.000 0.714 165 K HN 0.462 nan 8.250 nan 0.000 0.440 166 I N -0.249 120.311 120.570 -0.015 0.000 2.286 166 I HA -0.248 3.922 4.170 0.000 0.000 0.248 166 I C 1.971 178.114 176.117 0.044 0.000 1.115 166 I CA 0.788 62.096 61.300 0.013 0.000 1.392 166 I CB -0.096 37.908 38.000 0.007 0.000 1.065 166 I HN -0.054 nan 8.210 nan 0.000 0.418 167 V N 0.368 120.325 119.914 0.071 0.000 2.307 167 V HA -0.268 3.852 4.120 0.000 0.000 0.245 167 V C 2.244 178.399 176.094 0.102 0.000 1.045 167 V CA 1.849 64.186 62.300 0.063 0.000 1.024 167 V CB -0.613 31.230 31.823 0.034 0.000 0.651 167 V HN 0.207 nan 8.190 nan 0.000 0.449 168 F N 0.850 120.761 119.950 -0.065 0.000 2.095 168 F HA -0.177 4.350 4.527 0.000 0.000 0.298 168 F C 2.327 178.111 175.800 -0.027 0.000 1.104 168 F CA 1.899 59.872 58.000 -0.044 0.000 1.232 168 F CB -0.697 38.271 39.000 -0.053 0.000 0.987 168 F HN 0.221 nan 8.300 nan 0.000 0.475 169 D N -0.973 119.525 120.400 0.164 0.000 2.144 169 D HA -0.145 4.495 4.640 0.000 0.000 0.200 169 D C 2.455 178.781 176.300 0.043 0.000 0.978 169 D CA 1.354 55.404 54.000 0.084 0.000 0.833 169 D CB -0.677 40.157 40.800 0.057 0.000 0.961 169 D HN 0.159 nan 8.370 nan 0.000 0.470 170 S N 0.009 115.727 115.700 0.031 0.000 2.353 170 S HA -0.136 4.334 4.470 0.000 0.000 0.222 170 S C 2.097 176.697 174.600 -0.001 0.000 1.035 170 S CA 0.876 59.080 58.200 0.007 0.000 1.025 170 S CB -0.311 62.889 63.200 0.001 0.000 0.902 170 S HN 0.189 nan 8.310 nan 0.000 0.440 171 I N 1.210 121.773 120.570 -0.011 0.000 2.315 171 I HA -0.120 4.050 4.170 0.000 0.000 0.248 171 I C 1.899 178.003 176.117 -0.022 0.000 1.117 171 I CA 1.212 62.495 61.300 -0.028 0.000 1.404 171 I CB -0.355 37.605 38.000 -0.067 0.000 1.071 171 I HN 0.246 nan 8.210 nan 0.000 0.419 172 D N 0.589 120.985 120.400 -0.008 0.000 2.310 172 D HA -0.158 4.482 4.640 0.000 0.000 0.212 172 D C 0.989 177.293 176.300 0.007 0.000 0.965 172 D CA 0.699 54.703 54.000 0.005 0.000 0.879 172 D CB -0.280 40.540 40.800 0.033 0.000 0.921 172 D HN 0.213 nan 8.370 nan 0.000 0.510 173 N N -1.072 117.632 118.700 0.006 0.000 2.782 173 N HA -0.214 4.526 4.740 0.000 0.000 0.251 173 N C 0.767 176.283 175.510 0.010 0.000 1.101 173 N CA 0.319 53.372 53.050 0.005 0.000 0.764 173 N CB -1.320 37.168 38.487 0.002 0.000 1.122 173 N HN 0.201 nan 8.380 nan 0.000 0.561 174 L N 0.315 121.548 121.223 0.018 0.000 2.131 174 L HA 0.312 4.652 4.340 0.000 0.000 0.206 174 L C 0.632 177.512 176.870 0.017 0.000 1.087 174 L CA 1.987 56.840 54.840 0.021 0.000 0.767 174 L CB -0.030 42.049 42.059 0.033 0.000 0.917 174 L HN 0.391 nan 8.230 nan 0.000 0.441 175 E N -0.848 119.360 120.200 0.014 0.000 2.321 175 E HA 0.524 4.874 4.350 0.000 0.000 0.281 175 E C -1.082 175.515 176.600 -0.005 0.000 0.910 175 E CA -0.321 56.083 56.400 0.006 0.000 0.770 175 E CB 1.440 31.147 29.700 0.012 0.000 1.225 175 E HN 0.217 nan 8.360 nan 0.000 0.417 176 A N 2.895 125.705 122.820 -0.017 0.000 2.520 176 A HA 0.530 4.850 4.320 0.000 0.000 0.245 176 A C 0.421 177.971 177.584 -0.055 0.000 1.072 176 A CA 0.483 52.500 52.037 -0.033 0.000 0.761 176 A CB 0.232 19.208 19.000 -0.039 0.000 1.004 176 A HN 0.689 nan 8.150 nan 0.000 0.499 177 A N 4.271 127.054 122.820 -0.061 0.000 2.445 177 A HA 0.508 4.828 4.320 0.000 0.000 0.242 177 A C -0.591 176.884 177.584 -0.181 0.000 1.075 177 A CA -0.766 51.214 52.037 -0.095 0.000 0.777 177 A CB -0.178 18.787 19.000 -0.058 0.000 1.013 177 A HN 0.729 nan 8.150 nan 0.000 0.493 178 P HA -0.034 nan 4.420 nan 0.000 0.223 178 P C 0.091 176.952 177.300 -0.731 0.000 1.151 178 P CA 1.409 64.186 63.100 -0.539 0.000 0.787 178 P CB 0.111 31.288 31.700 -0.870 0.000 0.788 179 H N -1.415 117.530 119.070 -0.209 0.000 2.977 179 H HA 0.212 4.768 4.556 0.000 0.000 0.350 179 H C -0.911 174.378 175.328 -0.066 0.000 1.238 179 H CA -0.968 55.011 56.048 -0.114 0.000 1.124 179 H CB 0.898 30.601 29.762 -0.099 0.000 1.866 179 H HN -0.108 nan 8.280 nan 0.000 0.550 180 D N 1.106 121.576 120.400 0.115 0.000 2.493 180 D HA -0.009 4.631 4.640 0.000 0.000 0.240 180 D C 1.587 177.927 176.300 0.067 0.000 1.142 180 D CA 0.069 54.107 54.000 0.064 0.000 0.872 180 D CB 0.514 41.350 40.800 0.060 0.000 1.173 180 D HN 0.509 nan 8.370 nan 0.000 0.467 181 I N 1.123 121.719 120.570 0.043 0.000 3.684 181 I HA 0.251 4.421 4.170 0.000 0.000 0.304 181 I C 1.722 177.862 176.117 0.039 0.000 1.278 181 I CA -0.132 61.191 61.300 0.039 0.000 1.272 181 I CB -0.161 37.845 38.000 0.010 0.000 1.029 181 I HN 0.456 nan 8.210 nan 0.000 0.458 182 G N 1.927 110.759 108.800 0.053 0.000 2.553 182 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 182 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 182 G C 1.505 176.439 174.900 0.056 0.000 1.195 182 G CA 1.540 46.671 45.100 0.052 0.000 0.779 182 G HN 0.601 nan 8.290 nan 0.000 0.577 183 Y N 1.090 121.392 120.300 0.003 0.000 2.145 183 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 183 Y C 2.871 178.778 175.900 0.012 0.000 1.145 183 Y CA 1.929 60.029 58.100 0.001 0.000 1.148 183 Y CB -0.429 38.022 38.460 -0.015 0.000 0.981 183 Y HN 0.038 nan 8.280 nan 0.000 0.507 184 V N 1.211 121.104 119.914 -0.035 0.000 2.343 184 V HA -0.307 3.813 4.120 0.000 0.000 0.247 184 V C 2.469 178.498 176.094 -0.109 0.000 1.051 184 V CA 2.330 64.584 62.300 -0.077 0.000 1.036 184 V CB -0.729 31.144 31.823 0.084 0.000 0.654 184 V HN 0.395 nan 8.190 nan 0.000 0.451 185 K N -0.145 120.166 120.400 -0.148 0.000 2.057 185 K HA -0.265 4.055 4.320 0.000 0.000 0.207 185 K C 2.308 178.643 176.600 -0.441 0.000 1.049 185 K CA 1.972 58.068 56.287 -0.320 0.000 0.931 185 K CB -0.149 32.209 32.500 -0.236 0.000 0.714 185 K HN 0.526 nan 8.250 nan 0.000 0.440 186 Q N -0.209 119.461 119.800 -0.217 0.000 2.119 186 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 186 Q C 1.853 177.812 176.000 -0.069 0.000 0.972 186 Q CA 1.356 57.115 55.803 -0.073 0.000 0.847 186 Q CB -0.120 28.595 28.738 -0.039 0.000 0.903 186 Q HN 0.432 nan 8.270 nan 0.000 0.433 187 A N 0.902 123.587 122.820 -0.225 0.000 1.930 187 A HA -0.198 4.122 4.320 0.000 0.000 0.217 187 A C 2.055 179.800 177.584 0.267 0.000 1.175 187 A CA 1.422 53.422 52.037 -0.061 0.000 0.627 187 A CB -0.624 18.172 19.000 -0.340 0.000 0.815 187 A HN 0.596 nan 8.150 nan 0.000 0.443 188 M N -1.300 118.369 119.600 0.115 0.000 2.065 188 M HA -0.147 4.333 4.480 0.000 0.000 0.259 188 M C 1.800 178.162 176.300 0.103 0.000 1.069 188 M CA 2.042 57.250 55.300 -0.152 0.000 1.110 188 M CB -0.307 32.083 32.600 -0.349 0.000 1.328 188 M HN 0.364 nan 8.290 nan 0.000 0.405 189 F N -0.240 119.776 119.950 0.109 0.000 2.161 189 F HA -0.269 4.258 4.527 0.000 0.000 0.300 189 F C 2.713 178.592 175.800 0.132 0.000 1.089 189 F CA 1.687 59.749 58.000 0.105 0.000 1.282 189 F CB -1.769 37.268 39.000 0.062 0.000 1.010 189 F HN 0.442 nan 8.300 nan 0.000 0.485 190 H N -1.269 117.937 119.070 0.226 0.000 2.326 190 H HA -0.234 4.322 4.556 0.000 0.000 0.301 190 H C 2.328 177.713 175.328 0.096 0.000 1.081 190 H CA 2.015 58.146 56.048 0.139 0.000 1.334 190 H CB -0.785 29.041 29.762 0.107 0.000 1.385 190 H HN 0.311 nan 8.280 nan 0.000 0.504 191 Y N 0.579 120.884 120.300 0.008 0.000 2.163 191 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 191 Y C 1.926 177.572 175.900 -0.422 0.000 1.136 191 Y CA 1.881 59.845 58.100 -0.227 0.000 1.147 191 Y CB -0.679 37.655 38.460 -0.209 0.000 0.987 191 Y HN 0.070 nan 8.280 nan 0.000 0.509 192 F N 0.446 120.303 119.950 -0.155 0.000 2.710 192 F HA 0.011 4.538 4.527 0.000 0.000 0.298 192 F C 0.736 176.432 175.800 -0.173 0.000 1.137 192 F CA 0.702 58.540 58.000 -0.269 0.000 1.444 192 F CB -0.336 38.574 39.000 -0.150 0.000 1.111 192 F HN -0.022 nan 8.300 nan 0.000 0.580 193 Q N 0.792 120.603 119.800 0.018 0.000 2.443 193 Q HA -0.161 4.179 4.340 0.000 0.000 0.337 193 Q C -0.667 175.388 176.000 0.092 0.000 1.401 193 Q CA 0.844 56.654 55.803 0.012 0.000 0.943 193 Q CB -1.936 26.758 28.738 -0.074 0.000 1.177 193 Q HN 0.374 nan 8.270 nan 0.000 0.394 194 V N -3.658 116.345 119.914 0.148 0.000 3.114 194 V HA 0.723 4.843 4.120 0.000 0.000 0.308 194 V C -2.294 173.777 176.094 -0.039 0.000 1.168 194 V CA -1.493 60.866 62.300 0.099 0.000 1.015 194 V CB 2.386 34.315 31.823 0.176 0.000 1.050 194 V HN -0.025 nan 8.190 nan 0.000 0.433 195 P HA 0.274 nan 4.420 nan 0.000 0.257 195 P C -0.605 176.175 177.300 -0.867 0.000 1.241 195 P CA 0.846 63.637 63.100 -0.515 0.000 0.816 195 P CB 0.096 31.629 31.700 -0.279 0.000 1.150 196 D N -2.699 117.433 120.400 -0.447 0.000 2.692 196 D HA 0.158 4.798 4.640 0.000 0.000 0.290 196 D C 0.860 177.227 176.300 0.112 0.000 1.281 196 D CA -0.862 53.029 54.000 -0.182 0.000 0.804 196 D CB 0.530 41.236 40.800 -0.157 0.000 1.331 196 D HN -0.363 nan 8.370 nan 0.000 0.432 197 R N -0.851 119.662 120.500 0.022 0.000 2.096 197 R HA -0.040 4.300 4.340 0.000 0.000 0.235 197 R C 1.866 178.185 176.300 0.031 0.000 1.127 197 R CA 0.925 56.924 56.100 -0.167 0.000 0.968 197 R CB -0.447 29.404 30.300 -0.749 0.000 0.861 197 R HN 0.330 nan 8.270 nan 0.000 0.440 198 L N 0.464 121.697 121.223 0.016 0.000 2.083 198 L HA -0.029 4.311 4.340 0.000 0.000 0.209 198 L C 2.094 179.014 176.870 0.083 0.000 1.083 198 L CA 1.920 56.797 54.840 0.063 0.000 0.752 198 L CB -0.957 41.115 42.059 0.022 0.000 0.899 198 L HN 0.196 nan 8.230 nan 0.000 0.433 199 G N -0.437 108.405 108.800 0.070 0.000 2.448 199 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 199 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 199 G C 1.495 176.484 174.900 0.148 0.000 1.127 199 G CA 0.722 45.875 45.100 0.089 0.000 0.766 199 G HN 0.379 nan 8.290 nan 0.000 0.552 200 I N 0.723 121.387 120.570 0.158 0.000 2.394 200 I HA -0.026 4.144 4.170 0.000 0.000 0.251 200 I C 2.674 178.872 176.117 0.135 0.000 1.136 200 I CA 0.644 62.010 61.300 0.110 0.000 1.425 200 I CB -0.757 37.285 38.000 0.071 0.000 1.079 200 I HN 0.198 nan 8.210 nan 0.000 0.425 201 L N 0.071 121.394 121.223 0.167 0.000 2.083 201 L HA -0.219 4.121 4.340 0.000 0.000 0.209 201 L C 2.545 179.530 176.870 0.192 0.000 1.083 201 L CA 1.572 56.541 54.840 0.214 0.000 0.752 201 L CB -0.887 41.333 42.059 0.268 0.000 0.899 201 L HN 0.243 nan 8.230 nan 0.000 0.433 202 T N -1.738 112.855 114.554 0.065 0.000 2.962 202 T HA -0.159 4.191 4.350 0.000 0.000 0.270 202 T C 1.671 176.333 174.700 -0.063 0.000 1.088 202 T CA 0.952 63.043 62.100 -0.015 0.000 1.127 202 T CB -0.216 68.572 68.868 -0.133 0.000 0.883 202 T HN 0.370 nan 8.240 nan 0.000 0.493 203 H N 0.100 119.267 119.070 0.162 0.000 2.551 203 H HA 0.234 4.790 4.556 0.000 0.000 0.266 203 H C 1.849 177.329 175.328 0.252 0.000 0.977 203 H CA 0.516 56.707 56.048 0.238 0.000 1.163 203 H CB 0.179 30.139 29.762 0.330 0.000 1.381 203 H HN 0.394 nan 8.280 nan 0.000 0.581 204 L N -0.859 120.400 121.223 0.061 0.000 2.416 204 L HA 0.019 4.359 4.340 0.000 0.000 0.216 204 L C 1.017 177.494 176.870 -0.654 0.000 1.098 204 L CA 0.378 54.991 54.840 -0.379 0.000 0.840 204 L CB 0.113 41.691 42.059 -0.801 0.000 0.981 204 L HN 0.087 nan 8.230 nan 0.000 0.462 205 Y N -1.190 119.167 120.300 0.095 0.000 2.710 205 Y HA 0.245 4.795 4.550 0.000 0.000 0.117 205 Y C 2.221 178.189 175.900 0.113 0.000 0.875 205 Y CA -0.610 57.522 58.100 0.053 0.000 1.795 205 Y CB -0.367 38.101 38.460 0.013 0.000 1.154 205 Y HN -0.322 nan 8.280 nan 0.000 0.308 206 R N 0.785 121.432 120.500 0.244 0.000 2.148 206 R HA -0.065 4.275 4.340 0.000 0.000 0.227 206 R C 0.061 176.451 176.300 0.150 0.000 1.103 206 R CA 1.321 57.520 56.100 0.164 0.000 0.983 206 R CB -0.545 29.821 30.300 0.110 0.000 0.874 206 R HN 0.536 nan 8.270 nan 0.000 0.451 207 D N -0.260 120.226 120.400 0.145 0.000 2.368 207 D HA -0.001 4.639 4.640 0.000 0.000 0.218 207 D C -0.045 176.385 176.300 0.217 0.000 1.112 207 D CA -0.266 53.819 54.000 0.141 0.000 0.834 207 D CB -0.244 40.594 40.800 0.062 0.000 0.953 207 D HN -0.022 nan 8.370 nan 0.000 0.505 208 F N 2.587 122.593 119.950 0.094 0.000 2.578 208 F HA 0.088 4.615 4.527 0.000 0.000 0.376 208 F C 0.340 176.198 175.800 0.097 0.000 1.085 208 F CA 0.084 58.136 58.000 0.087 0.000 1.260 208 F CB 0.552 39.544 39.000 -0.013 0.000 1.095 208 F HN -0.218 nan 8.300 nan 0.000 0.573 209 D N 6.054 126.011 120.400 -0.737 0.000 2.855 209 D HA 0.090 4.730 4.640 0.000 0.000 0.241 209 D C 0.234 176.023 176.300 -0.850 0.000 1.277 209 D CA -0.460 53.164 54.000 -0.627 0.000 0.918 209 D CB 1.829 42.515 40.800 -0.189 0.000 1.462 209 D HN 0.740 nan 8.370 nan 0.000 0.559 210 K N 2.044 121.968 120.400 -0.794 0.000 2.097 210 K HA -0.116 4.204 4.320 0.000 0.000 0.206 210 K C 1.555 178.143 176.600 -0.020 0.000 1.049 210 K CA 1.463 57.510 56.287 -0.400 0.000 0.933 210 K CB 0.065 32.456 32.500 -0.183 0.000 0.717 210 K HN 0.502 nan 8.250 nan 0.000 0.442 211 C N 0.432 119.711 119.300 -0.035 0.000 2.446 211 C HA 0.020 4.480 4.460 0.000 0.000 0.277 211 C C 2.577 177.611 174.990 0.073 0.000 1.275 211 C CA 0.486 59.530 59.018 0.043 0.000 1.727 211 C CB -0.834 26.920 27.740 0.023 0.000 2.010 211 C HN 0.513 nan 8.230 nan 0.000 0.486 212 R N -0.263 120.260 120.500 0.040 0.000 2.073 212 R HA -0.123 4.217 4.340 0.000 0.000 0.234 212 R C 2.111 178.523 176.300 0.186 0.000 1.134 212 R CA 1.649 57.795 56.100 0.078 0.000 0.952 212 R CB -0.604 29.717 30.300 0.035 0.000 0.850 212 R HN 0.561 nan 8.270 nan 0.000 0.433 213 F N 1.351 121.366 119.950 0.107 0.000 2.113 213 F HA -0.113 4.414 4.527 0.000 0.000 0.297 213 F C 2.344 178.274 175.800 0.216 0.000 1.103 213 F CA 1.442 59.607 58.000 0.276 0.000 1.248 213 F CB -0.331 38.890 39.000 0.368 0.000 0.999 213 F HN -0.015 nan 8.300 nan 0.000 0.475 214 A N 0.192 123.223 122.820 0.352 0.000 2.024 214 A HA -0.090 4.230 4.320 0.000 0.000 0.220 214 A C 2.396 179.991 177.584 0.019 0.000 1.164 214 A CA 1.495 53.663 52.037 0.219 0.000 0.643 214 A CB -1.853 17.331 19.000 0.307 0.000 0.806 214 A HN 0.517 nan 8.150 nan 0.000 0.451 215 G N -1.531 107.277 108.800 0.014 0.000 2.501 215 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 215 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 215 G C 1.243 175.893 174.900 -0.417 0.000 1.114 215 G CA 0.937 46.010 45.100 -0.045 0.000 0.757 215 G HN 0.492 nan 8.290 nan 0.000 0.559 216 F N 1.100 120.455 119.950 -0.991 0.000 2.250 216 F HA -0.121 4.406 4.527 0.000 0.000 0.301 216 F C 2.521 177.979 175.800 -0.570 0.000 1.077 216 F CA 0.574 57.814 58.000 -1.267 0.000 1.348 216 F CB -0.687 37.675 39.000 -1.064 0.000 1.040 216 F HN 0.248 nan 8.300 nan 0.000 0.509 217 C N 1.197 120.255 119.300 -0.402 0.000 2.403 217 C HA -0.232 4.228 4.460 0.000 0.000 0.277 217 C C 3.058 177.930 174.990 -0.196 0.000 1.248 217 C CA 1.645 60.493 59.018 -0.284 0.000 1.762 217 C CB -1.427 26.244 27.740 -0.115 0.000 2.014 217 C HN 0.634 nan 8.230 nan 0.000 0.486 218 R N 0.426 120.812 120.500 -0.188 0.000 2.103 218 R HA -0.158 4.182 4.340 0.000 0.000 0.242 218 R C 2.147 178.366 176.300 -0.135 0.000 1.142 218 R CA 1.788 57.821 56.100 -0.110 0.000 0.960 218 R CB -0.198 30.061 30.300 -0.067 0.000 0.858 218 R HN 0.433 nan 8.270 nan 0.000 0.439 219 K N 0.350 120.588 120.400 -0.270 0.000 2.148 219 K HA -0.074 4.246 4.320 0.000 0.000 0.204 219 K C 2.009 178.538 176.600 -0.119 0.000 1.050 219 K CA 0.811 56.987 56.287 -0.185 0.000 0.942 219 K CB -0.143 32.193 32.500 -0.272 0.000 0.724 219 K HN 0.279 nan 8.250 nan 0.000 0.446 220 I N 1.014 121.419 120.570 -0.275 0.000 2.286 220 I HA -0.115 4.055 4.170 0.000 0.000 0.245 220 I C 2.365 178.524 176.117 0.070 0.000 1.104 220 I CA 0.923 62.191 61.300 -0.054 0.000 1.397 220 I CB -1.655 36.286 38.000 -0.098 0.000 1.072 220 I HN -0.036 nan 8.210 nan 0.000 0.417 221 A N 0.849 123.706 122.820 0.061 0.000 1.883 221 A HA -0.226 4.094 4.320 0.000 0.000 0.217 221 A C 2.285 179.717 177.584 -0.255 0.000 1.186 221 A CA 1.784 53.652 52.037 -0.281 0.000 0.624 221 A CB -0.714 18.156 19.000 -0.216 0.000 0.822 221 A HN 0.478 nan 8.150 nan 0.000 0.444 222 E N -0.819 119.299 120.200 -0.136 0.000 2.051 222 E HA -0.125 4.225 4.350 0.000 0.000 0.192 222 E C 2.175 178.651 176.600 -0.206 0.000 0.991 222 E CA 0.860 57.187 56.400 -0.122 0.000 0.799 222 E CB -0.429 29.254 29.700 -0.028 0.000 0.748 222 E HN 0.612 nan 8.360 nan 0.000 0.449 223 G N 1.063 109.718 108.800 -0.242 0.000 2.440 223 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 223 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 223 G C 1.668 176.315 174.900 -0.422 0.000 1.154 223 G CA 0.954 45.649 45.100 -0.675 0.000 0.767 223 G HN 0.355 nan 8.290 nan 0.000 0.552 224 A N 0.486 123.145 122.820 -0.269 0.000 1.873 224 A HA -0.069 4.251 4.320 0.000 0.000 0.215 224 A C 2.331 179.765 177.584 -0.249 0.000 1.186 224 A CA 1.923 53.818 52.037 -0.236 0.000 0.616 224 A CB -0.507 18.334 19.000 -0.264 0.000 0.823 224 A HN 0.430 nan 8.150 nan 0.000 0.442 225 Q N -0.305 119.336 119.800 -0.265 0.000 2.152 225 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 225 Q C 2.029 177.917 176.000 -0.186 0.000 0.985 225 Q CA 1.793 57.467 55.803 -0.215 0.000 0.863 225 Q CB -0.225 28.397 28.738 -0.193 0.000 0.904 225 Q HN 0.969 nan 8.270 nan 0.000 0.422 226 Q N -1.059 118.610 119.800 -0.218 0.000 2.320 226 Q HA 0.164 4.504 4.340 0.000 0.000 0.201 226 Q C 0.573 176.454 176.000 -0.198 0.000 0.910 226 Q CA 0.561 56.245 55.803 -0.198 0.000 0.946 226 Q CB 0.765 29.379 28.738 -0.206 0.000 1.062 226 Q HN 0.304 nan 8.270 nan 0.000 0.503 227 G N 1.747 110.426 108.800 -0.202 0.000 2.131 227 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 227 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 227 G C -0.500 174.293 174.900 -0.178 0.000 0.990 227 G CA 0.005 45.005 45.100 -0.166 0.000 0.671 227 G HN 0.558 nan 8.290 nan 0.000 0.521 228 D N 0.392 120.650 120.400 -0.237 0.000 2.371 228 D HA 0.446 5.086 4.640 0.000 0.000 0.256 228 D C -0.081 176.123 176.300 -0.160 0.000 1.193 228 D CA -1.433 52.443 54.000 -0.206 0.000 0.881 228 D CB 1.025 41.641 40.800 -0.306 0.000 1.143 228 D HN 0.111 nan 8.370 nan 0.000 0.473 229 P HA -0.171 nan 4.420 nan 0.000 0.215 229 P C 1.410 178.525 177.300 -0.307 0.000 1.157 229 P CA 0.487 63.375 63.100 -0.354 0.000 0.874 229 P CB 0.098 31.501 31.700 -0.496 0.000 0.790 230 L N -0.608 120.563 121.223 -0.087 0.000 2.017 230 L HA -0.132 4.208 4.340 0.000 0.000 0.208 230 L C 2.167 179.126 176.870 0.148 0.000 1.073 230 L CA 2.055 56.949 54.840 0.091 0.000 0.745 230 L CB -1.423 40.707 42.059 0.118 0.000 0.894 230 L HN -0.135 nan 8.230 nan 0.000 0.432 231 S N -0.373 115.381 115.700 0.090 0.000 2.356 231 S HA -0.180 4.290 4.470 0.000 0.000 0.223 231 S C 1.970 176.656 174.600 0.143 0.000 1.032 231 S CA 1.401 59.668 58.200 0.113 0.000 1.005 231 S CB -0.360 62.856 63.200 0.028 0.000 0.867 231 S HN 0.453 nan 8.310 nan 0.000 0.449 232 R N -0.200 120.327 120.500 0.045 0.000 2.091 232 R HA -0.151 4.189 4.340 0.000 0.000 0.238 232 R C 2.263 178.643 176.300 0.133 0.000 1.136 232 R CA 1.774 57.901 56.100 0.045 0.000 0.959 232 R CB -0.583 29.690 30.300 -0.044 0.000 0.856 232 R HN 0.544 nan 8.270 nan 0.000 0.437 233 Y N 1.526 121.843 120.300 0.028 0.000 2.128 233 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 233 Y C 2.033 178.005 175.900 0.122 0.000 1.154 233 Y CA 1.633 59.792 58.100 0.099 0.000 1.149 233 Y CB -0.216 38.358 38.460 0.190 0.000 0.976 233 Y HN -0.064 nan 8.280 nan 0.000 0.505 234 I N -0.921 119.800 120.570 0.252 0.000 2.226 234 I HA -0.318 3.852 4.170 0.000 0.000 0.245 234 I C 1.974 178.103 176.117 0.020 0.000 1.100 234 I CA 1.450 62.810 61.300 0.100 0.000 1.374 234 I CB -0.497 37.551 38.000 0.079 0.000 1.057 234 I HN 0.176 nan 8.210 nan 0.000 0.413 235 F N 0.738 120.691 119.950 0.004 0.000 2.186 235 F HA -0.151 4.376 4.527 0.000 0.000 0.299 235 F C 2.732 178.503 175.800 -0.048 0.000 1.090 235 F CA 1.357 59.344 58.000 -0.021 0.000 1.307 235 F CB -0.283 38.678 39.000 -0.066 0.000 1.019 235 F HN -0.105 nan 8.300 nan 0.000 0.489 236 R N 0.621 121.169 120.500 0.081 0.000 2.073 236 R HA -0.158 4.182 4.340 0.000 0.000 0.234 236 R C 2.212 178.480 176.300 -0.053 0.000 1.134 236 R CA 1.366 57.461 56.100 -0.009 0.000 0.952 236 R CB -0.083 30.189 30.300 -0.046 0.000 0.850 236 R HN 0.034 nan 8.270 nan 0.000 0.433 237 K N 0.208 120.535 120.400 -0.122 0.000 2.097 237 K HA -0.096 4.224 4.320 0.000 0.000 0.206 237 K C 2.017 178.631 176.600 0.023 0.000 1.049 237 K CA 1.304 57.561 56.287 -0.050 0.000 0.933 237 K CB -0.303 32.157 32.500 -0.067 0.000 0.717 237 K HN 0.278 nan 8.250 nan 0.000 0.442 238 A N 1.226 124.080 122.820 0.057 0.000 1.902 238 A HA -0.091 4.229 4.320 0.000 0.000 0.217 238 A C 2.509 180.003 177.584 -0.149 0.000 1.181 238 A CA 2.089 54.044 52.037 -0.136 0.000 0.623 238 A CB -1.167 17.742 19.000 -0.152 0.000 0.818 238 A HN 0.384 nan 8.150 nan 0.000 0.443 239 G N -0.602 108.179 108.800 -0.032 0.000 2.446 239 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 239 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 239 G C 1.484 176.456 174.900 0.121 0.000 1.168 239 G CA 1.186 46.338 45.100 0.087 0.000 0.771 239 G HN 0.665 nan 8.290 nan 0.000 0.551 240 E N -0.582 119.630 120.200 0.020 0.000 2.058 240 E HA -0.150 4.200 4.350 0.000 0.000 0.194 240 E C 2.611 179.191 176.600 -0.035 0.000 0.997 240 E CA 1.013 57.406 56.400 -0.012 0.000 0.801 240 E CB -0.112 29.574 29.700 -0.023 0.000 0.746 240 E HN 0.244 nan 8.360 nan 0.000 0.450 241 M N 0.290 119.827 119.600 -0.104 0.000 2.159 241 M HA -0.153 4.327 4.480 0.000 0.000 0.263 241 M C 2.340 178.641 176.300 0.003 0.000 1.063 241 M CA 1.255 56.477 55.300 -0.130 0.000 1.110 241 M CB -0.833 31.497 32.600 -0.450 0.000 1.374 241 M HN 0.232 nan 8.290 nan 0.000 0.411 242 L N -1.018 120.183 121.223 -0.038 0.000 2.056 242 L HA -0.111 4.229 4.340 0.000 0.000 0.207 242 L C 2.613 179.618 176.870 0.224 0.000 1.078 242 L CA 1.300 56.176 54.840 0.060 0.000 0.749 242 L CB -1.378 40.756 42.059 0.125 0.000 0.901 242 L HN 0.362 nan 8.230 nan 0.000 0.433 243 G N -0.225 108.624 108.800 0.083 0.000 2.442 243 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 243 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 243 G C 1.737 176.568 174.900 -0.115 0.000 1.141 243 G CA 0.372 45.266 45.100 -0.345 0.000 0.763 243 G HN 0.252 nan 8.290 nan 0.000 0.554 244 R N -0.621 119.874 120.500 -0.007 0.000 2.152 244 R HA -0.056 4.284 4.340 0.000 0.000 0.232 244 R C 2.232 178.557 176.300 0.043 0.000 1.117 244 R CA 1.168 57.277 56.100 0.015 0.000 0.981 244 R CB -0.420 29.885 30.300 0.009 0.000 0.870 244 R HN 0.452 nan 8.270 nan 0.000 0.451 245 H N 0.565 119.618 119.070 -0.028 0.000 2.353 245 H HA -0.067 4.489 4.556 0.000 0.000 0.300 245 H C 2.017 177.339 175.328 -0.011 0.000 1.090 245 H CA 1.364 57.405 56.048 -0.011 0.000 1.327 245 H CB 0.023 29.788 29.762 0.005 0.000 1.383 245 H HN 0.030 nan 8.280 nan 0.000 0.508 246 I N -0.169 120.471 120.570 0.117 0.000 2.202 246 I HA -0.204 3.966 4.170 0.000 0.000 0.242 246 I C 2.317 178.433 176.117 -0.001 0.000 1.091 246 I CA 0.858 62.178 61.300 0.033 0.000 1.368 246 I CB -1.027 36.974 38.000 0.003 0.000 1.058 246 I HN 0.120 nan 8.210 nan 0.000 0.410 247 V N 1.635 121.555 119.914 0.009 0.000 2.332 247 V HA -0.297 3.823 4.120 0.000 0.000 0.248 247 V C 2.878 178.984 176.094 0.019 0.000 1.055 247 V CA 1.841 64.161 62.300 0.035 0.000 1.038 247 V CB -1.280 30.566 31.823 0.038 0.000 0.651 247 V HN 0.465 nan 8.190 nan 0.000 0.450 248 A N 0.559 123.376 122.820 -0.004 0.000 1.883 248 A HA -0.175 4.145 4.320 0.000 0.000 0.217 248 A C 2.329 179.903 177.584 -0.018 0.000 1.186 248 A CA 2.452 54.478 52.037 -0.019 0.000 0.624 248 A CB -0.725 18.238 19.000 -0.061 0.000 0.822 248 A HN 0.783 nan 8.150 nan 0.000 0.444 249 V N -2.608 117.289 119.914 -0.028 0.000 3.406 249 V HA 0.079 4.199 4.120 0.000 0.000 0.263 249 V C 2.019 178.063 176.094 -0.083 0.000 1.172 249 V CA 0.954 63.225 62.300 -0.048 0.000 1.140 249 V CB -0.734 31.059 31.823 -0.051 0.000 0.784 249 V HN 0.433 nan 8.190 nan 0.000 0.467 250 L N 0.394 121.564 121.223 -0.088 0.000 2.021 250 L HA -0.117 4.223 4.340 0.000 0.000 0.215 250 L C 0.261 176.964 176.870 -0.279 0.000 1.074 250 L CA 2.408 57.145 54.840 -0.170 0.000 0.760 250 L CB -1.770 40.230 42.059 -0.099 0.000 0.889 250 L HN 0.392 nan 8.230 nan 0.000 0.433 251 P HA -0.153 nan 4.420 nan 0.000 0.221 251 P C 0.944 178.189 177.300 -0.093 0.000 1.145 251 P CA 1.165 64.213 63.100 -0.087 0.000 0.795 251 P CB 0.097 31.822 31.700 0.040 0.000 0.775 252 E N -1.268 118.879 120.200 -0.089 0.000 2.472 252 E HA 0.128 4.478 4.350 0.000 0.000 0.196 252 E C 0.521 177.068 176.600 -0.088 0.000 1.033 252 E CA -0.105 56.255 56.400 -0.066 0.000 0.886 252 E CB -0.341 29.331 29.700 -0.047 0.000 0.944 252 E HN 0.266 nan 8.360 nan 0.000 0.492 253 I N 1.958 122.449 120.570 -0.132 0.000 2.533 253 I HA -0.027 4.143 4.170 0.000 0.000 0.284 253 I C 0.531 176.606 176.117 -0.068 0.000 1.109 253 I CA -0.439 60.764 61.300 -0.161 0.000 1.412 253 I CB 0.407 38.218 38.000 -0.315 0.000 1.396 253 I HN -0.043 nan 8.210 nan 0.000 0.543 254 D N 9.448 129.801 120.400 -0.078 0.000 2.581 254 D HA -0.037 4.603 4.640 0.000 0.000 0.238 254 D C -1.534 174.808 176.300 0.070 0.000 1.145 254 D CA -1.197 52.793 54.000 -0.016 0.000 0.866 254 D CB 1.302 42.075 40.800 -0.044 0.000 1.151 254 D HN 0.257 nan 8.370 nan 0.000 0.500 255 P HA -0.160 nan 4.420 nan 0.000 0.221 255 P C 1.490 178.957 177.300 0.277 0.000 1.145 255 P CA 0.840 64.148 63.100 0.346 0.000 0.795 255 P CB 0.036 31.857 31.700 0.202 0.000 0.775 256 V N -3.746 116.239 119.914 0.118 0.000 2.594 256 V HA -0.181 3.939 4.120 0.000 0.000 0.253 256 V C 1.847 177.957 176.094 0.027 0.000 1.069 256 V CA 1.637 63.978 62.300 0.068 0.000 1.082 256 V CB -1.556 30.279 31.823 0.021 0.000 0.680 256 V HN -0.043 nan 8.190 nan 0.000 0.469 257 L N -0.699 120.485 121.223 -0.065 0.000 2.376 257 L HA 0.245 4.585 4.340 0.000 0.000 0.219 257 L C 2.097 178.822 176.870 -0.241 0.000 1.133 257 L CA 1.509 56.222 54.840 -0.211 0.000 0.816 257 L CB -1.011 40.829 42.059 -0.364 0.000 0.933 257 L HN 0.359 nan 8.230 nan 0.000 0.449 258 F N -1.267 118.686 119.950 0.005 0.000 2.743 258 F HA 0.086 4.613 4.527 0.000 0.000 0.297 258 F C 1.389 177.247 175.800 0.096 0.000 1.131 258 F CA -0.107 57.937 58.000 0.074 0.000 1.426 258 F CB -0.211 38.861 39.000 0.119 0.000 1.116 258 F HN 0.058 nan 8.300 nan 0.000 0.583 259 Q N 0.151 120.081 119.800 0.216 0.000 2.306 259 Q HA 0.525 4.865 4.340 0.000 0.000 0.241 259 Q C 0.427 176.483 176.000 0.094 0.000 0.948 259 Q CA 0.096 55.989 55.803 0.149 0.000 0.886 259 Q CB 1.369 30.172 28.738 0.109 0.000 1.227 259 Q HN 0.278 nan 8.270 nan 0.000 0.457 260 G N 0.506 109.351 108.800 0.075 0.000 2.555 260 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 260 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 260 G C 0.024 174.949 174.900 0.043 0.000 1.275 260 G CA -0.203 44.924 45.100 0.044 0.000 0.871 260 G HN 0.703 nan 8.290 nan 0.000 0.603 261 K N -0.789 119.622 120.400 0.018 0.000 2.211 261 K HA 0.090 4.410 4.320 0.000 0.000 0.203 261 K C 1.807 178.406 176.600 -0.002 0.000 1.050 261 K CA 1.763 58.053 56.287 0.005 0.000 0.945 261 K CB 0.044 32.538 32.500 -0.010 0.000 0.732 261 K HN 0.350 nan 8.250 nan 0.000 0.451 262 I N 1.259 121.831 120.570 0.004 0.000 3.226 262 I HA 0.093 4.263 4.170 0.000 0.000 0.277 262 I C 1.431 177.574 176.117 0.044 0.000 1.243 262 I CA 1.182 62.478 61.300 -0.006 0.000 1.459 262 I CB -1.236 36.754 38.000 -0.017 0.000 1.093 262 I HN 0.558 nan 8.210 nan 0.000 0.453 263 G N 1.663 110.521 108.800 0.098 0.000 2.539 263 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 263 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 263 G C -0.226 174.795 174.900 0.201 0.000 1.233 263 G CA -0.133 45.095 45.100 0.213 0.000 0.936 263 G HN 0.250 nan 8.290 nan 0.000 0.571 264 L N 3.677 125.094 121.223 0.322 0.000 2.433 264 L HA 0.543 4.883 4.340 0.000 0.000 0.275 264 L C -1.687 175.242 176.870 0.099 0.000 1.128 264 L CA -1.306 53.599 54.840 0.108 0.000 0.875 264 L CB 0.579 42.676 42.059 0.063 0.000 1.171 264 L HN 0.425 nan 8.230 nan 0.000 0.463 265 P HA 0.320 nan 4.420 nan 0.000 0.286 265 P C -1.002 176.251 177.300 -0.078 0.000 1.269 265 P CA 0.018 63.094 63.100 -0.040 0.000 0.787 265 P CB 0.793 32.450 31.700 -0.072 0.000 0.920 266 I N 3.659 124.177 120.570 -0.087 0.000 2.411 266 I HA 0.233 4.403 4.170 0.000 0.000 0.284 266 I C -0.075 175.922 176.117 -0.200 0.000 1.012 266 I CA -1.082 60.140 61.300 -0.129 0.000 1.119 266 I CB 1.617 39.555 38.000 -0.105 0.000 1.261 266 I HN 0.148 nan 8.210 nan 0.000 0.448 267 L N 7.381 128.505 121.223 -0.165 0.000 2.361 267 L HA 0.308 4.648 4.340 0.000 0.000 0.278 267 L C -0.611 176.113 176.870 -0.242 0.000 1.113 267 L CA 0.413 55.151 54.840 -0.170 0.000 0.849 267 L CB 0.432 42.430 42.059 -0.101 0.000 1.155 267 L HN 0.652 nan 8.230 nan 0.000 0.452 268 C N 5.264 124.344 119.300 -0.366 0.000 2.271 268 C HA 0.653 5.113 4.460 0.000 0.000 0.323 268 C C -0.118 174.627 174.990 -0.409 0.000 1.245 268 C CA -0.890 57.682 59.018 -0.743 0.000 1.548 268 C CB 0.476 27.356 27.740 -1.432 0.000 2.214 268 C HN 0.593 nan 8.230 nan 0.000 0.477 269 V N 3.578 123.436 119.914 -0.093 0.000 2.604 269 V HA 0.979 5.099 4.120 0.000 0.000 0.305 269 V C 0.374 176.654 176.094 0.310 0.000 1.043 269 V CA 0.502 62.857 62.300 0.091 0.000 0.888 269 V CB 1.447 33.305 31.823 0.059 0.000 0.995 269 V HN 1.297 nan 8.190 nan 0.000 0.429 270 G N 3.187 112.139 108.800 0.254 0.000 2.459 270 G HA2 0.029 3.989 3.960 0.000 0.000 0.685 270 G HA3 0.029 3.989 3.960 0.000 0.000 0.685 270 G C 0.493 175.514 174.900 0.201 0.000 1.303 270 G CA 0.048 45.274 45.100 0.211 0.000 0.907 270 G HN 1.302 nan 8.290 nan 0.000 0.632 271 S N -1.034 114.728 115.700 0.104 0.000 2.423 271 S HA -0.067 4.403 4.470 0.000 0.000 0.231 271 S C 2.343 176.974 174.600 0.051 0.000 1.014 271 S CA 2.119 60.363 58.200 0.073 0.000 0.965 271 S CB -0.075 63.157 63.200 0.052 0.000 0.785 271 S HN 1.430 nan 8.310 nan 0.000 0.495 272 V N 0.234 120.138 119.914 -0.017 0.000 2.594 272 V HA -0.123 3.997 4.120 0.000 0.000 0.253 272 V C 2.089 178.119 176.094 -0.107 0.000 1.069 272 V CA 1.479 63.725 62.300 -0.089 0.000 1.082 272 V CB -1.219 30.464 31.823 -0.233 0.000 0.680 272 V HN 0.633 nan 8.190 nan 0.000 0.469 273 W N 0.424 121.745 121.300 0.037 0.000 2.421 273 W HA -0.078 4.582 4.660 0.000 0.000 0.270 273 W C 2.338 178.827 176.519 -0.050 0.000 1.233 273 W CA 0.682 58.025 57.345 -0.004 0.000 1.226 273 W CB -0.320 29.077 29.460 -0.106 0.000 1.121 273 W HN 0.144 nan 8.180 nan 0.000 0.579 274 K N -0.127 120.347 120.400 0.123 0.000 2.160 274 K HA -0.127 4.193 4.320 0.000 0.000 0.206 274 K C 1.285 177.914 176.600 0.048 0.000 1.047 274 K CA 1.359 57.673 56.287 0.045 0.000 0.930 274 K CB -0.471 32.040 32.500 0.019 0.000 0.720 274 K HN -0.041 nan 8.250 nan 0.000 0.450 275 S N 0.808 116.543 115.700 0.058 0.000 2.685 275 S HA -0.006 4.464 4.470 0.000 0.000 0.240 275 S C 0.644 175.274 174.600 0.050 0.000 0.967 275 S CA -0.615 57.569 58.200 -0.027 0.000 1.009 275 S CB -0.305 62.828 63.200 -0.113 0.000 0.776 275 S HN 0.427 nan 8.310 nan 0.000 0.467 276 W N 2.778 124.074 121.300 -0.007 0.000 2.290 276 W HA -0.257 4.403 4.660 0.000 0.000 0.311 276 W C 1.060 177.575 176.519 -0.008 0.000 1.238 276 W CA 1.436 58.814 57.345 0.055 0.000 1.255 276 W CB -0.040 29.495 29.460 0.125 0.000 1.145 276 W HN 0.347 nan 8.180 nan 0.000 0.506 277 E N 0.678 120.681 120.200 -0.329 0.000 2.204 277 E HA -0.168 4.182 4.350 0.000 0.000 0.195 277 E C 2.191 178.543 176.600 -0.413 0.000 0.990 277 E CA 1.349 57.465 56.400 -0.474 0.000 0.821 277 E CB -0.665 28.902 29.700 -0.222 0.000 0.750 277 E HN 0.501 nan 8.360 nan 0.000 0.477 278 L N -0.112 120.912 121.223 -0.332 0.000 2.341 278 L HA -0.008 4.332 4.340 0.000 0.000 0.214 278 L C 2.218 179.015 176.870 -0.122 0.000 1.115 278 L CA 0.353 55.022 54.840 -0.286 0.000 0.820 278 L CB -0.166 41.553 42.059 -0.566 0.000 0.944 278 L HN 0.062 nan 8.230 nan 0.000 0.452 279 L N -0.459 120.674 121.223 -0.149 0.000 2.375 279 L HA -0.040 4.300 4.340 0.000 0.000 0.215 279 L C 2.512 179.229 176.870 -0.255 0.000 1.108 279 L CA 0.399 55.192 54.840 -0.078 0.000 0.830 279 L CB -0.293 41.774 42.059 0.013 0.000 0.959 279 L HN 0.178 nan 8.230 nan 0.000 0.457 280 K N 1.198 121.180 120.400 -0.697 0.000 2.009 280 K HA -0.288 4.032 4.320 0.000 0.000 0.210 280 K C 2.049 178.476 176.600 -0.288 0.000 1.049 280 K CA 2.101 57.821 56.287 -0.945 0.000 0.929 280 K CB -0.021 31.745 32.500 -1.223 0.000 0.714 280 K HN 0.304 nan 8.250 nan 0.000 0.440 281 E N -0.706 119.374 120.200 -0.200 0.000 2.085 281 E HA -0.163 4.188 4.350 0.000 0.000 0.194 281 E C 1.898 178.490 176.600 -0.013 0.000 0.994 281 E CA 1.521 57.877 56.400 -0.073 0.000 0.801 281 E CB -0.324 29.339 29.700 -0.061 0.000 0.743 281 E HN 0.493 nan 8.360 nan 0.000 0.453 282 G N -0.000 108.798 108.800 -0.003 0.000 2.408 282 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 282 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 282 G C 1.336 176.285 174.900 0.081 0.000 1.150 282 G CA 0.526 45.643 45.100 0.027 0.000 0.776 282 G HN 0.356 nan 8.290 nan 0.000 0.542 283 F N 1.198 121.146 119.950 -0.003 0.000 2.102 283 F HA 0.041 4.568 4.527 0.000 0.000 0.298 283 F C 2.488 178.339 175.800 0.084 0.000 1.105 283 F CA 1.215 59.270 58.000 0.091 0.000 1.239 283 F CB -0.141 39.020 39.000 0.267 0.000 0.991 283 F HN 0.015 nan 8.300 nan 0.000 0.474 284 L N -0.499 120.827 121.223 0.172 0.000 2.093 284 L HA -0.193 4.147 4.340 0.000 0.000 0.208 284 L C 2.425 179.288 176.870 -0.010 0.000 1.085 284 L CA 0.878 55.729 54.840 0.018 0.000 0.755 284 L CB -0.887 41.143 42.059 -0.049 0.000 0.904 284 L HN 0.284 nan 8.230 nan 0.000 0.435 285 L N 0.566 121.795 121.223 0.010 0.000 2.013 285 L HA -0.205 4.135 4.340 0.000 0.000 0.212 285 L C 2.637 179.511 176.870 0.007 0.000 1.073 285 L CA 2.198 57.050 54.840 0.020 0.000 0.753 285 L CB -0.746 41.325 42.059 0.020 0.000 0.890 285 L HN 0.137 nan 8.230 nan 0.000 0.432 286 A N -0.525 122.269 122.820 -0.043 0.000 1.877 286 A HA -0.134 4.186 4.320 0.000 0.000 0.216 286 A C 2.212 179.765 177.584 -0.053 0.000 1.186 286 A CA 1.818 53.816 52.037 -0.065 0.000 0.620 286 A CB -0.862 18.064 19.000 -0.124 0.000 0.822 286 A HN 0.460 nan 8.150 nan 0.000 0.443 287 L N -0.161 120.996 121.223 -0.111 0.000 2.017 287 L HA -0.131 4.209 4.340 0.000 0.000 0.208 287 L C 2.715 179.742 176.870 0.261 0.000 1.073 287 L CA 2.542 57.415 54.840 0.055 0.000 0.745 287 L CB -1.886 40.179 42.059 0.010 0.000 0.894 287 L HN 0.411 nan 8.230 nan 0.000 0.432 288 T N -1.160 113.553 114.554 0.266 0.000 2.737 288 T HA -0.240 4.110 4.350 0.000 0.000 0.265 288 T C 1.792 176.588 174.700 0.159 0.000 1.038 288 T CA 1.300 63.599 62.100 0.332 0.000 1.144 288 T CB -0.115 68.929 68.868 0.293 0.000 0.866 288 T HN 0.326 nan 8.240 nan 0.000 0.434 289 Q N 0.508 120.371 119.800 0.106 0.000 2.167 289 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 289 Q C 2.431 178.465 176.000 0.057 0.000 0.970 289 Q CA 1.383 57.226 55.803 0.067 0.000 0.855 289 Q CB -0.339 28.428 28.738 0.050 0.000 0.911 289 Q HN 0.577 nan 8.270 nan 0.000 0.438 290 G N 0.757 109.599 108.800 0.070 0.000 2.453 290 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 290 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 290 G C 0.740 175.697 174.900 0.095 0.000 1.147 290 G CA 0.376 45.520 45.100 0.072 0.000 0.802 290 G HN 0.367 nan 8.290 nan 0.000 0.535 296 Q N 2.327 122.007 119.800 -0.200 0.000 2.320 296 Q HA 0.277 4.617 4.340 0.000 0.000 0.262 296 Q C -0.688 175.095 176.000 -0.361 0.000 1.225 296 Q CA 1.153 56.819 55.803 -0.227 0.000 0.916 296 Q CB -0.354 28.289 28.738 -0.159 0.000 1.417 296 Q HN 0.690 nan 8.270 nan 0.000 0.462 297 N N 2.776 121.194 118.700 -0.469 0.000 4.046 297 N HA 0.247 4.987 4.740 0.000 0.000 0.217 297 N C -0.428 174.733 175.510 -0.583 0.000 1.317 297 N CA 0.108 52.681 53.050 -0.796 0.000 0.871 297 N CB 0.380 37.821 38.487 -1.744 0.000 1.461 297 N HN 0.501 nan 8.380 nan 0.000 0.489 298 F N -1.199 118.630 119.950 -0.201 0.000 2.530 298 F HA -0.370 4.157 4.527 0.000 0.000 0.750 298 F C 0.308 175.973 175.800 -0.226 0.000 0.485 298 F CA 1.269 59.003 58.000 -0.443 0.000 0.747 298 F CB -1.003 37.590 39.000 -0.678 0.000 1.601 298 F HN 0.441 nan 8.300 nan 0.000 0.278 299 F N 0.865 120.742 119.950 -0.122 0.000 2.529 299 F HA 0.661 5.188 4.527 0.000 0.000 0.320 299 F C 0.548 176.439 175.800 0.152 0.000 1.118 299 F CA -0.249 57.797 58.000 0.077 0.000 0.915 299 F CB 1.898 41.128 39.000 0.384 0.000 1.161 299 F HN 0.150 nan 8.300 nan 0.000 0.445 300 S N 1.086 116.919 115.700 0.221 0.000 2.486 300 S HA 0.263 4.733 4.470 0.000 0.000 0.220 300 S C 0.356 175.128 174.600 0.286 0.000 1.011 300 S CA 0.447 58.746 58.200 0.164 0.000 0.921 300 S CB -0.423 62.844 63.200 0.111 0.000 0.785 300 S HN 0.995 nan 8.310 nan 0.000 0.517 301 S N 0.298 116.205 115.700 0.345 0.000 2.587 301 S HA 0.732 5.202 4.470 0.000 0.000 0.269 301 S C -1.231 173.671 174.600 0.504 0.000 1.154 301 S CA -1.164 57.166 58.200 0.217 0.000 0.824 301 S CB 0.885 64.083 63.200 -0.002 0.000 1.118 301 S HN 0.751 nan 8.310 nan 0.000 0.462 302 F N -1.156 118.979 119.950 0.307 0.000 2.626 302 F HA 0.914 5.441 4.527 0.000 0.000 0.311 302 F C -0.964 174.891 175.800 0.092 0.000 1.088 302 F CA -0.746 57.438 58.000 0.307 0.000 0.949 302 F CB 1.563 40.860 39.000 0.494 0.000 1.322 302 F HN 0.594 nan 8.300 nan 0.000 0.461 303 T N 3.463 118.157 114.554 0.233 0.000 2.879 303 T HA 0.547 4.897 4.350 0.000 0.000 0.290 303 T C -0.675 173.990 174.700 -0.059 0.000 0.993 303 T CA -0.566 61.527 62.100 -0.011 0.000 0.975 303 T CB 1.374 70.184 68.868 -0.097 0.000 0.981 303 T HN 0.634 nan 8.240 nan 0.000 0.439 304 L N 4.225 125.262 121.223 -0.310 0.000 2.290 304 L HA 0.528 4.868 4.340 0.000 0.000 0.284 304 L C 0.106 176.475 176.870 -0.834 0.000 1.078 304 L CA -0.577 53.828 54.840 -0.725 0.000 0.815 304 L CB 0.469 41.700 42.059 -1.380 0.000 1.162 304 L HN 0.348 nan 8.230 nan 0.000 0.435 305 M N 3.918 123.256 119.600 -0.437 0.000 2.528 305 M HA 0.487 4.967 4.480 0.000 0.000 0.321 305 M C -0.481 175.830 176.300 0.018 0.000 1.153 305 M CA -0.688 54.510 55.300 -0.169 0.000 0.951 305 M CB 2.201 34.729 32.600 -0.121 0.000 1.705 305 M HN 0.516 nan 8.290 nan 0.000 0.451 306 K N 1.257 121.726 120.400 0.116 0.000 2.385 306 K HA 0.809 5.129 4.320 0.000 0.000 0.248 306 K C -1.263 175.335 176.600 -0.004 0.000 0.955 306 K CA -0.898 55.412 56.287 0.039 0.000 0.816 306 K CB 1.844 34.345 32.500 0.001 0.000 1.250 306 K HN 0.603 nan 8.250 nan 0.000 0.434 307 L N 2.327 123.537 121.223 -0.022 0.000 2.397 307 L HA 0.301 4.641 4.340 0.000 0.000 0.271 307 L C 1.147 177.988 176.870 -0.047 0.000 1.148 307 L CA -0.429 54.402 54.840 -0.015 0.000 0.825 307 L CB 0.788 42.852 42.059 0.008 0.000 1.117 307 L HN 0.713 nan 8.230 nan 0.000 0.456 308 R N 0.450 120.896 120.500 -0.090 0.000 2.312 308 R HA 0.186 4.526 4.340 0.000 0.000 0.205 308 R C -0.085 175.982 176.300 -0.387 0.000 0.904 308 R CA 0.051 56.019 56.100 -0.220 0.000 1.052 308 R CB 0.282 30.421 30.300 -0.268 0.000 1.014 308 R HN 0.534 nan 8.270 nan 0.000 0.503 309 H N -1.368 117.700 119.070 -0.002 0.000 2.907 309 H HA 0.182 4.738 4.556 0.000 0.000 0.361 309 H C -0.596 174.733 175.328 0.002 0.000 1.194 309 H CA -0.941 55.105 56.048 -0.003 0.000 1.152 309 H CB 1.753 31.509 29.762 -0.010 0.000 1.867 309 H HN -0.138 nan 8.280 nan 0.000 0.561 310 S N 0.041 115.837 115.700 0.160 0.000 2.558 310 S HA -0.032 4.438 4.470 0.000 0.000 0.288 310 S C 1.081 175.725 174.600 0.075 0.000 1.318 310 S CA -0.099 58.153 58.200 0.087 0.000 1.056 310 S CB 0.380 63.618 63.200 0.064 0.000 0.853 310 S HN 0.594 nan 8.310 nan 0.000 0.505 311 S N 3.993 119.727 115.700 0.057 0.000 2.440 311 S HA -0.121 4.349 4.470 0.000 0.000 0.238 311 S C 2.092 176.716 174.600 0.041 0.000 1.010 311 S CA 1.002 59.231 58.200 0.048 0.000 0.972 311 S CB -0.547 62.679 63.200 0.043 0.000 0.774 311 S HN 0.846 nan 8.310 nan 0.000 0.501 312 A N 1.087 123.930 122.820 0.037 0.000 2.024 312 A HA -0.086 4.234 4.320 0.000 0.000 0.220 312 A C 2.011 179.606 177.584 0.018 0.000 1.164 312 A CA 1.140 53.194 52.037 0.028 0.000 0.643 312 A CB -0.515 18.500 19.000 0.025 0.000 0.806 312 A HN 0.448 nan 8.150 nan 0.000 0.451 313 L N -0.022 121.209 121.223 0.013 0.000 2.017 313 L HA -0.009 4.331 4.340 0.000 0.000 0.208 313 L C 2.435 179.304 176.870 -0.002 0.000 1.073 313 L CA 2.319 57.151 54.840 -0.014 0.000 0.745 313 L CB -1.168 40.869 42.059 -0.037 0.000 0.894 313 L HN 0.293 nan 8.230 nan 0.000 0.432 314 G N -1.141 107.674 108.800 0.025 0.000 2.440 314 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 314 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 314 G C 1.534 176.450 174.900 0.028 0.000 1.154 314 G CA 0.617 45.740 45.100 0.038 0.000 0.767 314 G HN 0.600 nan 8.290 nan 0.000 0.552 315 G N 1.045 109.861 108.800 0.027 0.000 2.442 315 G HA2 0.032 3.992 3.960 0.000 0.000 0.219 315 G HA3 0.032 3.992 3.960 0.000 0.000 0.219 315 G C 2.022 176.938 174.900 0.026 0.000 1.141 315 G CA 1.531 46.647 45.100 0.026 0.000 0.763 315 G HN 0.654 nan 8.290 nan 0.000 0.554 316 A N 0.550 123.384 122.820 0.024 0.000 1.898 316 A HA 0.003 4.323 4.320 0.000 0.000 0.216 316 A C 2.639 180.221 177.584 -0.003 0.000 1.181 316 A CA 2.258 54.316 52.037 0.036 0.000 0.620 316 A CB -0.848 18.175 19.000 0.037 0.000 0.819 316 A HN 0.430 nan 8.150 nan 0.000 0.442 317 S N -0.378 115.305 115.700 -0.028 0.000 2.356 317 S HA -0.126 4.344 4.470 0.000 0.000 0.223 317 S C 1.971 176.550 174.600 -0.036 0.000 1.032 317 S CA 1.547 59.711 58.200 -0.060 0.000 1.005 317 S CB -0.521 62.662 63.200 -0.028 0.000 0.867 317 S HN 0.480 nan 8.310 nan 0.000 0.449 318 L N 0.799 122.024 121.223 0.004 0.000 2.017 318 L HA -0.025 4.315 4.340 0.000 0.000 0.208 318 L C 2.886 179.786 176.870 0.049 0.000 1.073 318 L CA 1.295 56.150 54.840 0.024 0.000 0.745 318 L CB -1.152 40.922 42.059 0.027 0.000 0.894 318 L HN 0.497 nan 8.230 nan 0.000 0.432 319 G N -0.499 108.328 108.800 0.045 0.000 2.442 319 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 319 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 319 G C 1.737 176.723 174.900 0.142 0.000 1.141 319 G CA 0.886 46.037 45.100 0.085 0.000 0.763 319 G HN 0.485 nan 8.290 nan 0.000 0.554 320 A N 0.756 123.586 122.820 0.017 0.000 1.872 320 A HA 0.070 4.390 4.320 0.000 0.000 0.214 320 A C 2.330 179.908 177.584 -0.010 0.000 1.187 320 A CA 1.978 53.934 52.037 -0.134 0.000 0.614 320 A CB -0.393 18.277 19.000 -0.551 0.000 0.826 320 A HN 0.292 nan 8.150 nan 0.000 0.442 321 R N -0.068 120.423 120.500 -0.016 0.000 2.105 321 R HA -0.206 4.134 4.340 0.000 0.000 0.239 321 R C 1.873 178.211 176.300 0.063 0.000 1.135 321 R CA 2.253 58.357 56.100 0.007 0.000 0.967 321 R CB -1.279 29.022 30.300 0.002 0.000 0.861 321 R HN 0.735 nan 8.270 nan 0.000 0.442 322 H N -0.372 118.710 119.070 0.019 0.000 2.489 322 H HA -0.095 4.461 4.556 0.000 0.000 0.295 322 H C 1.034 176.392 175.328 0.049 0.000 1.082 322 H CA 1.930 57.999 56.048 0.036 0.000 1.295 322 H CB 0.031 29.821 29.762 0.047 0.000 1.380 322 H HN 0.410 nan 8.280 nan 0.000 0.548 323 I N -4.184 116.408 120.570 0.036 0.000 4.081 323 I HA 0.492 4.662 4.170 0.000 0.000 0.333 323 I C 1.495 177.635 176.117 0.039 0.000 1.413 323 I CA 0.481 61.786 61.300 0.009 0.000 1.110 323 I CB 0.790 38.854 38.000 0.107 0.000 1.082 323 I HN 0.233 nan 8.210 nan 0.000 0.402 324 G N 0.588 109.411 108.800 0.037 0.000 2.184 324 G HA2 -0.275 3.685 3.960 0.000 0.000 0.206 324 G HA3 -0.275 3.685 3.960 0.000 0.000 0.206 324 G C -0.017 174.931 174.900 0.080 0.000 0.995 324 G CA 0.175 45.299 45.100 0.040 0.000 0.651 324 G HN 0.739 nan 8.290 nan 0.000 0.511 325 H N -0.031 119.015 119.070 -0.040 0.000 2.467 325 H HA 0.670 5.226 4.556 0.000 0.000 0.326 325 H C -0.013 175.235 175.328 -0.133 0.000 1.094 325 H CA -1.017 54.980 56.048 -0.084 0.000 1.253 325 H CB 1.243 30.928 29.762 -0.127 0.000 1.439 325 H HN 0.267 nan 8.280 nan 0.000 0.479 326 L N 6.555 127.404 121.223 -0.624 0.000 2.312 326 L HA 0.228 4.568 4.340 0.000 0.000 0.287 326 L C -1.102 175.250 176.870 -0.863 0.000 1.091 326 L CA -0.432 54.081 54.840 -0.546 0.000 0.846 326 L CB -0.299 41.584 42.059 -0.295 0.000 1.219 326 L HN 0.622 nan 8.230 nan 0.000 0.439 327 L N 8.794 129.652 121.223 -0.608 0.000 2.369 327 L HA 0.433 4.773 4.340 0.000 0.000 0.279 327 L C -2.034 174.685 176.870 -0.252 0.000 1.108 327 L CA -1.234 53.363 54.840 -0.405 0.000 0.852 327 L CB 0.078 41.964 42.059 -0.287 0.000 1.169 327 L HN 0.505 nan 8.230 nan 0.000 0.452 328 P HA 0.139 nan 4.420 nan 0.000 0.264 328 P C -0.850 176.328 177.300 -0.204 0.000 1.193 328 P CA 0.372 63.380 63.100 -0.154 0.000 0.763 328 P CB 0.466 32.108 31.700 -0.095 0.000 0.810 329 M N 2.315 121.736 119.600 -0.297 0.000 2.395 329 M HA 0.228 4.708 4.480 0.000 0.000 0.307 329 M C -0.397 175.605 176.300 -0.496 0.000 1.091 329 M CA -0.577 54.413 55.300 -0.516 0.000 0.919 329 M CB 2.100 34.103 32.600 -0.994 0.000 1.662 329 M HN 0.187 nan 8.290 nan 0.000 0.440 330 D N 2.062 122.242 120.400 -0.366 0.000 2.518 330 D HA 0.208 4.848 4.640 0.000 0.000 0.230 330 D C 0.412 176.611 176.300 -0.167 0.000 1.138 330 D CA -0.191 53.689 54.000 -0.200 0.000 0.964 330 D CB 0.238 40.989 40.800 -0.082 0.000 1.011 330 D HN 0.351 nan 8.370 nan 0.000 0.517 331 Y N 1.022 121.323 120.300 0.002 0.000 2.256 331 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 331 Y C 2.585 178.486 175.900 0.003 0.000 1.155 331 Y CA 0.796 58.897 58.100 0.001 0.000 1.203 331 Y CB -0.339 38.114 38.460 -0.013 0.000 0.980 331 Y HN 0.288 nan 8.280 nan 0.000 0.530 332 S N -0.313 115.465 115.700 0.131 0.000 2.382 332 S HA -0.211 4.259 4.470 0.000 0.000 0.228 332 S C 2.264 176.891 174.600 0.045 0.000 1.027 332 S CA 1.096 59.338 58.200 0.070 0.000 0.991 332 S CB -0.561 62.667 63.200 0.046 0.000 0.823 332 S HN 0.525 nan 8.310 nan 0.000 0.469 333 A N 1.567 124.411 122.820 0.041 0.000 2.119 333 A HA 0.041 4.361 4.320 0.000 0.000 0.216 333 A C 1.696 179.300 177.584 0.032 0.000 1.152 333 A CA 0.841 52.898 52.037 0.033 0.000 0.708 333 A CB -0.277 18.758 19.000 0.057 0.000 0.805 333 A HN 0.385 nan 8.150 nan 0.000 0.460 334 N N -0.226 118.517 118.700 0.073 0.000 2.424 334 N HA 0.275 5.015 4.740 0.000 0.000 0.178 334 N C 0.268 175.803 175.510 0.041 0.000 1.060 334 N CA 1.028 54.139 53.050 0.101 0.000 0.901 334 N CB 0.220 38.790 38.487 0.138 0.000 0.979 334 N HN 0.490 nan 8.380 nan 0.000 0.451 335 A N -0.221 122.617 122.820 0.030 0.000 2.594 335 A HA 0.759 5.079 4.320 0.000 0.000 0.291 335 A C -1.440 176.144 177.584 -0.001 0.000 1.105 335 A CA -0.542 51.500 52.037 0.008 0.000 0.694 335 A CB 1.488 20.496 19.000 0.015 0.000 1.291 335 A HN 0.055 nan 8.150 nan 0.000 0.410 336 I N -0.204 120.365 120.570 -0.001 0.000 2.913 336 I HA 0.675 4.845 4.170 0.000 0.000 0.302 336 I C 0.056 176.178 176.117 0.009 0.000 1.246 336 I CA -0.761 60.539 61.300 0.001 0.000 1.010 336 I CB 2.008 40.011 38.000 0.005 0.000 1.259 336 I HN 1.045 nan 8.210 nan 0.000 0.434 337 A N 4.685 127.490 122.820 -0.026 0.000 2.440 337 A HA 0.361 4.681 4.320 0.000 0.000 0.251 337 A C -0.150 177.435 177.584 0.003 0.000 1.089 337 A CA 0.082 52.067 52.037 -0.085 0.000 0.779 337 A CB -0.121 18.810 19.000 -0.115 0.000 1.022 337 A HN 0.782 nan 8.150 nan 0.000 0.492 338 F N 0.061 119.949 119.950 -0.103 0.000 2.728 338 F HA 0.563 5.090 4.527 0.000 0.000 0.314 338 F C -0.306 175.491 175.800 -0.006 0.000 1.094 338 F CA -0.727 57.228 58.000 -0.075 0.000 1.217 338 F CB 0.100 39.029 39.000 -0.119 0.000 1.056 338 F HN 0.489 nan 8.300 nan 0.000 0.577 339 Y N 0.606 120.567 120.300 -0.565 0.000 2.521 339 Y HA 0.574 5.124 4.550 0.000 0.000 0.328 339 Y C -1.491 174.213 175.900 -0.326 0.000 1.151 339 Y CA -1.382 56.499 58.100 -0.364 0.000 1.054 339 Y CB 1.650 39.823 38.460 -0.479 0.000 1.338 339 Y HN -0.027 nan 8.280 nan 0.000 0.453 340 S N 4.505 119.623 115.700 -0.970 0.000 2.540 340 S HA 0.668 5.138 4.470 0.000 0.000 0.275 340 S C -2.449 171.549 174.600 -1.004 0.000 1.123 340 S CA -0.407 57.326 58.200 -0.779 0.000 0.907 340 S CB 1.090 64.028 63.200 -0.437 0.000 1.081 340 S HN 0.629 nan 8.310 nan 0.000 0.476 341 Y N 2.081 121.741 120.300 -1.066 0.000 2.386 341 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 341 Y C -0.774 174.673 175.900 -0.754 0.000 1.002 341 Y CA -0.261 57.281 58.100 -0.932 0.000 1.068 341 Y CB 2.020 39.861 38.460 -1.032 0.000 1.203 341 Y HN 0.597 nan 8.280 nan 0.000 0.443 342 T N 7.341 121.263 114.554 -1.054 0.000 2.792 342 T HA 0.249 4.599 4.350 0.000 0.000 0.280 342 T C 0.557 174.699 174.700 -0.930 0.000 0.990 342 T CA -0.316 61.361 62.100 -0.706 0.000 0.960 342 T CB 0.616 69.245 68.868 -0.398 0.000 0.939 342 T HN 0.603 nan 8.240 nan 0.000 0.439 343 F N 1.946 121.643 119.950 -0.421 0.000 2.293 343 F HA 0.037 4.564 4.527 0.000 0.000 0.300 343 F C 1.732 177.429 175.800 -0.173 0.000 1.086 343 F CA 0.461 58.343 58.000 -0.197 0.000 1.375 343 F CB 0.179 39.149 39.000 -0.050 0.000 1.045 343 F HN 0.615 nan 8.300 nan 0.000 0.516 344 S N 0.000 115.680 115.700 -0.034 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 344 S CB 0.000 63.209 63.200 0.015 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517