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 1q12_1_B DATA FIRST_RESID 4 DATA SEQUENCE VQLQNVTKAW GEVVVSKDIN LDIHEGEFVV FVGPSGCGKS TLLRMIAGLE DATA SEQUENCE TITSGDLFIG EKRMNDTPPA ERGVGMVFQS YALYPHLSVA ENMSFGLKLA DATA SEQUENCE GAKKEVINQR VNQVAEVLQL AHLLDRKPKA LSGGQRQRVA IGRTLVAEPS DATA SEQUENCE VFLLDEPLSN LDAALRVQMR IEISRLHKRL GRTMIYVTHD QVEAMTLADK DATA SEQUENCE IVVLDAGRVA QVGKPLELYH YPADRFVAGF IGSPKMNFLP VKVTATAIDQ DATA SEQUENCE VQVELPMPNR QQVWLPVESR DVQVGANMSL GIRPEHLLPS DIADVILEGE DATA SEQUENCE VQVVEQLGNE TQIHIQIPSI RQNLVYRQND VVLVEEGATF AIGLPPERCH DATA SEQUENCE LFREDGTACR RLHKEPG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.185 176.094 0.152 0.000 1.182 4 V CA 0.000 62.380 62.300 0.133 0.000 1.235 4 V CB 0.000 31.901 31.823 0.131 0.000 1.184 5 Q N 0.634 120.520 119.800 0.144 0.000 2.364 5 Q HA 0.693 5.021 4.340 -0.021 0.000 0.257 5 Q C -2.365 173.663 176.000 0.046 0.000 0.956 5 Q CA -0.506 55.375 55.803 0.130 0.000 0.924 5 Q CB 2.377 31.239 28.738 0.208 0.000 1.413 5 Q HN 0.452 nan 8.270 nan 0.000 0.418 6 L N 2.117 123.343 121.223 0.004 0.000 2.319 6 L HA 0.608 4.936 4.340 -0.021 0.000 0.267 6 L C -0.746 176.050 176.870 -0.123 0.000 1.011 6 L CA -0.327 54.475 54.840 -0.064 0.000 0.818 6 L CB 2.022 44.077 42.059 -0.006 0.000 1.316 6 L HN 0.646 nan 8.230 nan 0.000 0.432 7 Q N 2.011 121.706 119.800 -0.176 0.000 2.709 7 Q HA 0.291 4.619 4.340 -0.021 0.000 0.232 7 Q C -0.964 174.956 176.000 -0.134 0.000 0.856 7 Q CA -0.223 55.475 55.803 -0.176 0.000 0.788 7 Q CB 0.460 29.011 28.738 -0.312 0.000 1.386 7 Q HN 0.699 nan 8.270 nan 0.000 0.453 8 N N 0.889 119.536 118.700 -0.087 0.000 2.747 8 N HA -0.148 4.580 4.740 -0.021 0.000 0.249 8 N C -0.649 174.816 175.510 -0.076 0.000 1.107 8 N CA 0.923 53.930 53.050 -0.072 0.000 0.707 8 N CB -1.090 37.358 38.487 -0.066 0.000 1.054 8 N HN 0.332 nan 8.380 nan 0.000 0.555 9 V N 1.609 121.476 119.914 -0.077 0.000 2.425 9 V HA 0.040 4.147 4.120 -0.021 0.000 0.276 9 V C 0.942 176.991 176.094 -0.074 0.000 1.017 9 V CA 0.612 62.868 62.300 -0.074 0.000 1.062 9 V CB 0.558 32.346 31.823 -0.059 0.000 0.997 9 V HN 0.158 nan 8.190 nan 0.000 0.476 10 T N 5.233 119.736 114.554 -0.085 0.000 2.797 10 T HA 0.622 4.960 4.350 -0.021 0.000 0.279 10 T C -0.332 174.286 174.700 -0.138 0.000 0.991 10 T CA -0.847 61.194 62.100 -0.099 0.000 0.979 10 T CB 2.010 70.827 68.868 -0.085 0.000 0.943 10 T HN 0.540 nan 8.240 nan 0.000 0.444 11 K N 1.391 121.681 120.400 -0.183 0.000 2.371 11 K HA 0.870 5.178 4.320 -0.021 0.000 0.251 11 K C -1.513 174.873 176.600 -0.357 0.000 0.934 11 K CA -0.679 55.426 56.287 -0.303 0.000 0.798 11 K CB 1.781 34.068 32.500 -0.354 0.000 1.204 11 K HN 0.892 nan 8.250 nan 0.000 0.427 12 A N 2.413 124.933 122.820 -0.501 0.000 2.583 12 A HA 0.620 4.928 4.320 -0.021 0.000 0.292 12 A C -2.097 175.232 177.584 -0.425 0.000 1.045 12 A CA -0.843 50.960 52.037 -0.390 0.000 0.672 12 A CB 0.898 19.797 19.000 -0.168 0.000 1.283 12 A HN 0.476 nan 8.150 nan 0.000 0.419 13 W N 1.654 122.954 121.300 -0.001 0.000 2.563 13 W HA 0.537 5.183 4.660 -0.022 0.000 0.301 13 W C 0.587 177.106 176.519 -0.001 0.000 1.006 13 W CA 0.140 57.485 57.345 0.000 0.000 1.382 13 W CB 1.080 30.541 29.460 0.002 0.000 1.262 13 W HN 2.041 nan 8.180 nan 0.000 0.403 14 G N 2.696 111.608 108.800 0.186 0.000 2.542 14 G HA2 -0.315 3.633 3.960 -0.021 0.000 0.235 14 G HA3 -0.315 3.633 3.960 -0.021 0.000 0.235 14 G C 0.586 175.528 174.900 0.070 0.000 1.286 14 G CA 0.284 45.450 45.100 0.110 0.000 0.904 14 G HN 0.539 nan 8.290 nan 0.000 0.577 15 E N -0.679 119.552 120.200 0.052 0.000 2.416 15 E HA 0.322 4.660 4.350 -0.021 0.000 0.189 15 E C 0.533 177.152 176.600 0.031 0.000 1.091 15 E CA 0.403 56.821 56.400 0.031 0.000 0.889 15 E CB 0.228 29.941 29.700 0.022 0.000 1.015 15 E HN 0.462 nan 8.360 nan 0.000 0.479 16 V N 2.320 122.267 119.914 0.054 0.000 2.192 16 V HA 0.108 4.216 4.120 -0.021 0.000 0.264 16 V C 0.009 176.124 176.094 0.035 0.000 1.155 16 V CA -0.783 61.551 62.300 0.056 0.000 1.005 16 V CB 0.846 32.727 31.823 0.098 0.000 1.201 16 V HN 0.127 nan 8.190 nan 0.000 0.468 17 V N 4.041 123.950 119.914 -0.007 0.000 2.403 17 V HA 0.024 4.132 4.120 -0.021 0.000 0.265 17 V C 1.338 177.397 176.094 -0.059 0.000 1.034 17 V CA 0.725 62.994 62.300 -0.051 0.000 1.036 17 V CB 1.224 33.015 31.823 -0.054 0.000 1.032 17 V HN 0.629 nan 8.190 nan 0.000 0.478 18 V N 4.610 124.465 119.914 -0.098 0.000 2.591 18 V HA 0.045 4.153 4.120 -0.021 0.000 0.249 18 V C 0.930 176.971 176.094 -0.089 0.000 1.053 18 V CA 1.596 63.846 62.300 -0.083 0.000 1.068 18 V CB 0.683 32.430 31.823 -0.128 0.000 0.689 18 V HN 0.866 nan 8.190 nan 0.000 0.462 19 S N -0.402 115.227 115.700 -0.118 0.000 2.548 19 S HA 0.558 5.015 4.470 -0.021 0.000 0.276 19 S C -0.830 173.714 174.600 -0.093 0.000 1.129 19 S CA -0.688 57.455 58.200 -0.095 0.000 0.931 19 S CB 2.388 65.532 63.200 -0.093 0.000 1.068 19 S HN 0.360 nan 8.310 nan 0.000 0.480 20 K N 0.835 121.189 120.400 -0.077 0.000 2.520 20 K HA 0.311 4.619 4.320 -0.021 0.000 0.256 20 K C -0.552 176.009 176.600 -0.065 0.000 1.033 20 K CA -0.644 55.601 56.287 -0.070 0.000 1.007 20 K CB 0.187 32.648 32.500 -0.065 0.000 1.330 20 K HN 0.521 nan 8.250 nan 0.000 0.507 21 D N 2.397 122.762 120.400 -0.058 0.000 2.662 21 D HA 0.033 4.661 4.640 -0.021 0.000 0.228 21 D C 0.061 176.331 176.300 -0.051 0.000 1.090 21 D CA 0.246 54.213 54.000 -0.054 0.000 1.118 21 D CB -1.061 39.711 40.800 -0.048 0.000 1.129 21 D HN 0.415 nan 8.370 nan 0.000 0.472 22 I N -1.407 119.133 120.570 -0.050 0.000 2.648 22 I HA 0.090 4.248 4.170 -0.021 0.000 0.284 22 I C -0.141 175.953 176.117 -0.039 0.000 1.153 22 I CA -0.085 61.189 61.300 -0.044 0.000 1.426 22 I CB 0.602 38.581 38.000 -0.035 0.000 1.381 22 I HN -0.159 nan 8.210 nan 0.000 0.571 23 N N 7.976 126.655 118.700 -0.035 0.000 2.776 23 N HA 0.427 5.155 4.740 -0.021 0.000 0.245 23 N C -1.044 174.457 175.510 -0.015 0.000 1.121 23 N CA -0.349 52.684 53.050 -0.029 0.000 0.852 23 N CB 1.573 40.045 38.487 -0.026 0.000 1.142 23 N HN 0.598 nan 8.380 nan 0.000 0.514 24 L N 0.367 121.591 121.223 0.002 0.000 2.343 24 L HA 0.433 4.760 4.340 -0.021 0.000 0.275 24 L C 0.429 177.328 176.870 0.048 0.000 1.056 24 L CA -0.462 54.392 54.840 0.024 0.000 0.804 24 L CB 1.383 43.486 42.059 0.072 0.000 1.203 24 L HN 0.165 nan 8.230 nan 0.000 0.440 25 D N 3.489 123.919 120.400 0.050 0.000 2.441 25 D HA 0.329 4.956 4.640 -0.021 0.000 0.287 25 D C -0.527 175.816 176.300 0.073 0.000 1.198 25 D CA -0.226 53.827 54.000 0.088 0.000 0.894 25 D CB 0.812 41.667 40.800 0.092 0.000 1.070 25 D HN 0.293 nan 8.370 nan 0.000 0.499 26 I N 2.725 123.365 120.570 0.118 0.000 2.322 26 I HA 0.139 4.297 4.170 -0.021 0.000 0.292 26 I C 1.240 177.484 176.117 0.213 0.000 1.060 26 I CA -0.361 61.009 61.300 0.116 0.000 1.309 26 I CB 0.511 38.604 38.000 0.154 0.000 1.415 26 I HN 0.126 nan 8.210 nan 0.000 0.492 27 H N 4.284 123.419 119.070 0.108 0.000 2.703 27 H HA 0.103 4.647 4.556 -0.019 0.000 0.377 27 H C 0.271 175.658 175.328 0.097 0.000 1.392 27 H CA -0.684 55.421 56.048 0.095 0.000 1.458 27 H CB 0.797 30.612 29.762 0.088 0.000 1.529 27 H HN 0.574 nan 8.280 nan 0.000 0.619 28 E N 0.456 120.784 120.200 0.213 0.000 2.316 28 E HA 0.103 4.440 4.350 -0.021 0.000 0.275 28 E C 0.308 176.991 176.600 0.138 0.000 1.029 28 E CA 0.261 56.743 56.400 0.137 0.000 0.871 28 E CB 0.428 30.176 29.700 0.080 0.000 1.022 28 E HN 0.913 nan 8.360 nan 0.000 0.418 29 G N 3.950 112.824 108.800 0.124 0.000 2.249 29 G HA2 -0.312 3.635 3.960 -0.021 0.000 0.273 29 G HA3 -0.312 3.635 3.960 -0.021 0.000 0.273 29 G C -0.011 175.026 174.900 0.228 0.000 1.036 29 G CA 0.763 45.928 45.100 0.107 0.000 0.824 29 G HN 0.605 nan 8.290 nan 0.000 0.504 30 E N -0.946 119.414 120.200 0.266 0.000 2.191 30 E HA 0.593 4.931 4.350 -0.021 0.000 0.274 30 E C -0.755 176.041 176.600 0.327 0.000 0.948 30 E CA -1.157 55.423 56.400 0.300 0.000 0.802 30 E CB 0.641 30.464 29.700 0.205 0.000 1.137 30 E HN 0.044 nan 8.360 nan 0.000 0.397 31 F N 4.693 124.701 119.950 0.097 0.000 2.375 31 F HA 0.276 4.794 4.527 -0.016 0.000 0.362 31 F C -0.918 174.875 175.800 -0.012 0.000 1.129 31 F CA -0.692 57.249 58.000 -0.098 0.000 1.154 31 F CB 0.618 39.322 39.000 -0.493 0.000 1.205 31 F HN 0.096 nan 8.300 nan 0.000 0.513 32 V N 7.171 127.343 119.914 0.430 0.000 2.409 32 V HA 0.452 4.559 4.120 -0.021 0.000 0.291 32 V C -0.504 175.858 176.094 0.448 0.000 1.020 32 V CA -0.909 61.608 62.300 0.362 0.000 0.848 32 V CB 1.581 33.605 31.823 0.336 0.000 0.990 32 V HN 0.557 nan 8.190 nan 0.000 0.430 33 V N 2.964 123.100 119.914 0.370 0.000 2.547 33 V HA 0.690 4.798 4.120 -0.021 0.000 0.299 33 V C -0.879 175.528 176.094 0.523 0.000 1.040 33 V CA -0.506 62.043 62.300 0.414 0.000 0.913 33 V CB 1.663 33.612 31.823 0.211 0.000 0.992 33 V HN 0.598 nan 8.190 nan 0.000 0.449 34 F N 4.204 124.221 119.950 0.112 0.000 2.436 34 F HA 0.754 5.266 4.527 -0.026 0.000 0.340 34 F C 0.211 176.045 175.800 0.058 0.000 1.113 34 F CA -0.927 57.111 58.000 0.063 0.000 1.022 34 F CB 2.203 41.225 39.000 0.036 0.000 1.128 34 F HN 0.737 nan 8.300 nan 0.000 0.466 35 V N 0.725 120.745 119.914 0.176 0.000 2.962 35 V HA 1.092 5.200 4.120 -0.021 0.000 0.313 35 V C -0.532 175.585 176.094 0.037 0.000 1.099 35 V CA -0.665 61.748 62.300 0.190 0.000 0.971 35 V CB 1.399 33.394 31.823 0.288 0.000 1.028 35 V HN 0.990 nan 8.190 nan 0.000 0.430 36 G N 1.731 110.572 108.800 0.068 0.000 2.338 36 G HA2 0.567 4.515 3.960 -0.021 0.000 0.295 36 G HA3 0.567 4.515 3.960 -0.021 0.000 0.295 36 G C -3.654 171.321 174.900 0.125 0.000 1.461 36 G CA -0.753 44.179 45.100 -0.280 0.000 0.817 36 G HN 0.714 nan 8.290 nan 0.000 0.556 37 P HA 0.292 nan 4.420 nan 0.000 0.269 37 P C 0.412 177.860 177.300 0.248 0.000 1.215 37 P CA -0.081 63.223 63.100 0.340 0.000 0.780 37 P CB 0.934 32.795 31.700 0.269 0.000 0.898 38 S N 1.876 117.697 115.700 0.201 0.000 2.596 38 S HA 0.272 4.730 4.470 -0.021 0.000 0.298 38 S C 1.438 176.114 174.600 0.128 0.000 1.255 38 S CA 1.136 59.437 58.200 0.169 0.000 1.083 38 S CB -1.590 61.663 63.200 0.088 0.000 0.837 38 S HN 0.869 nan 8.310 nan 0.000 0.499 39 G N 2.993 111.868 108.800 0.124 0.000 2.213 39 G HA2 -0.335 3.613 3.960 -0.021 0.000 0.236 39 G HA3 -0.335 3.613 3.960 -0.021 0.000 0.236 39 G C 1.254 176.190 174.900 0.060 0.000 0.991 39 G CA 0.420 45.571 45.100 0.085 0.000 0.629 39 G HN 1.651 nan 8.290 nan 0.000 0.517 40 C N 0.268 119.603 119.300 0.059 0.000 2.422 40 C HA 0.485 4.933 4.460 -0.021 0.000 0.286 40 C C 2.258 177.257 174.990 0.015 0.000 1.412 40 C CA 1.073 60.098 59.018 0.012 0.000 1.786 40 C CB -1.014 26.720 27.740 -0.010 0.000 1.835 40 C HN 2.458 nan 8.230 nan 0.000 0.533 41 G N 0.252 109.082 108.800 0.049 0.000 2.155 41 G HA2 -0.146 3.802 3.960 -0.021 0.000 0.135 41 G HA3 -0.146 3.802 3.960 -0.021 0.000 0.135 41 G C 0.600 175.550 174.900 0.083 0.000 1.023 41 G CA 0.212 45.342 45.100 0.049 0.000 0.688 41 G HN 0.558 nan 8.290 nan 0.000 0.499 42 K N 0.335 120.797 120.400 0.103 0.000 2.031 42 K HA 0.053 4.360 4.320 -0.021 0.000 0.205 42 K C 2.546 179.185 176.600 0.065 0.000 1.049 42 K CA 1.534 57.904 56.287 0.138 0.000 0.939 42 K CB -0.158 32.414 32.500 0.120 0.000 0.717 42 K HN 0.269 nan 8.250 nan 0.000 0.438 43 S N 0.605 116.332 115.700 0.045 0.000 2.371 43 S HA -0.094 4.363 4.470 -0.021 0.000 0.224 43 S C 2.064 176.687 174.600 0.039 0.000 1.029 43 S CA 1.463 59.678 58.200 0.024 0.000 0.978 43 S CB -0.288 62.935 63.200 0.037 0.000 0.833 43 S HN 0.296 nan 8.310 nan 0.000 0.466 44 T N 2.980 117.570 114.554 0.062 0.000 2.684 44 T HA -0.048 4.289 4.350 -0.021 0.000 0.267 44 T C 1.756 176.473 174.700 0.029 0.000 1.036 44 T CA 1.064 63.202 62.100 0.063 0.000 1.148 44 T CB -0.497 68.399 68.868 0.047 0.000 0.863 44 T HN 0.215 nan 8.240 nan 0.000 0.436 45 L N 0.368 121.611 121.223 0.034 0.000 1.989 45 L HA -0.110 4.218 4.340 -0.021 0.000 0.211 45 L C 2.385 179.252 176.870 -0.006 0.000 1.071 45 L CA 1.316 56.180 54.840 0.041 0.000 0.749 45 L CB -0.338 41.807 42.059 0.143 0.000 0.890 45 L HN 0.212 nan 8.230 nan 0.000 0.431 46 L N -0.057 121.133 121.223 -0.056 0.000 2.079 46 L HA -0.232 4.096 4.340 -0.021 0.000 0.210 46 L C 2.661 179.511 176.870 -0.033 0.000 1.081 46 L CA 1.749 56.526 54.840 -0.106 0.000 0.752 46 L CB -0.496 41.480 42.059 -0.137 0.000 0.896 46 L HN 0.169 nan 8.230 nan 0.000 0.433 47 R N -1.465 119.037 120.500 0.002 0.000 2.075 47 R HA -0.097 4.230 4.340 -0.021 0.000 0.232 47 R C 2.233 178.549 176.300 0.026 0.000 1.126 47 R CA 1.775 57.891 56.100 0.026 0.000 0.963 47 R CB -0.430 29.903 30.300 0.055 0.000 0.858 47 R HN 0.355 nan 8.270 nan 0.000 0.435 48 M N 0.421 120.034 119.600 0.021 0.000 2.108 48 M HA -0.174 4.293 4.480 -0.021 0.000 0.261 48 M C 2.167 178.474 176.300 0.011 0.000 1.066 48 M CA 1.635 56.943 55.300 0.014 0.000 1.107 48 M CB -0.314 32.280 32.600 -0.011 0.000 1.356 48 M HN 0.130 nan 8.290 nan 0.000 0.406 49 I N -0.270 120.303 120.570 0.004 0.000 2.657 49 I HA -0.229 3.929 4.170 -0.021 0.000 0.261 49 I C 1.522 177.646 176.117 0.012 0.000 1.212 49 I CA 0.496 61.800 61.300 0.007 0.000 1.453 49 I CB -0.491 37.502 38.000 -0.012 0.000 1.092 49 I HN 0.269 nan 8.210 nan 0.000 0.452 50 A N -0.314 122.513 122.820 0.012 0.000 3.981 50 A HA 0.752 5.060 4.320 -0.021 0.000 0.153 50 A C 0.602 178.199 177.584 0.021 0.000 1.090 50 A CA 0.206 52.251 52.037 0.014 0.000 0.990 50 A CB -0.647 18.359 19.000 0.011 0.000 1.553 50 A HN 0.197 nan 8.150 nan 0.000 0.696 51 G N -2.559 106.253 108.800 0.021 0.000 2.849 51 G HA2 0.476 4.424 3.960 -0.021 0.000 0.174 51 G HA3 0.476 4.424 3.960 -0.021 0.000 0.174 51 G C 0.261 175.184 174.900 0.039 0.000 1.370 51 G CA -0.021 45.097 45.100 0.029 0.000 1.040 51 G HN 1.268 nan 8.290 nan 0.000 0.582 52 L N -2.036 119.211 121.223 0.041 0.000 5.308 52 L HA -0.170 4.157 4.340 -0.021 0.000 0.421 52 L C 0.061 176.984 176.870 0.088 0.000 0.927 52 L CA 1.593 56.462 54.840 0.050 0.000 1.529 52 L CB -0.957 41.124 42.059 0.037 0.000 1.599 52 L HN 0.484 nan 8.230 nan 0.000 0.629 53 E N -0.664 119.596 120.200 0.100 0.000 2.304 53 E HA 0.464 4.802 4.350 -0.021 0.000 0.277 53 E C -0.079 176.592 176.600 0.119 0.000 0.898 53 E CA 0.162 56.658 56.400 0.159 0.000 0.764 53 E CB 1.347 31.146 29.700 0.166 0.000 1.216 53 E HN 0.134 nan 8.360 nan 0.000 0.419 54 T N 0.538 115.187 114.554 0.159 0.000 2.828 54 T HA 0.535 4.873 4.350 -0.021 0.000 0.290 54 T C 0.436 175.141 174.700 0.008 0.000 1.019 54 T CA -0.490 61.666 62.100 0.093 0.000 1.031 54 T CB 0.340 69.291 68.868 0.137 0.000 1.001 54 T HN 0.391 nan 8.240 nan 0.000 0.531 55 I N 2.468 123.032 120.570 -0.011 0.000 2.428 55 I HA 0.165 4.322 4.170 -0.021 0.000 0.279 55 I C 1.270 177.351 176.117 -0.060 0.000 1.040 55 I CA -0.698 60.571 61.300 -0.052 0.000 1.171 55 I CB 1.296 39.277 38.000 -0.032 0.000 1.312 55 I HN 0.825 nan 8.210 nan 0.000 0.470 56 T N 2.757 117.246 114.554 -0.108 0.000 2.822 56 T HA -0.073 4.265 4.350 -0.021 0.000 0.270 56 T C 0.583 175.245 174.700 -0.064 0.000 1.064 56 T CA 1.226 63.272 62.100 -0.090 0.000 1.131 56 T CB -0.032 68.751 68.868 -0.143 0.000 0.858 56 T HN 0.619 nan 8.240 nan 0.000 0.483 57 S N -1.916 113.742 115.700 -0.069 0.000 2.578 57 S HA 0.580 5.038 4.470 -0.021 0.000 0.272 57 S C -0.174 174.388 174.600 -0.064 0.000 1.145 57 S CA -0.577 57.590 58.200 -0.056 0.000 0.835 57 S CB 1.840 65.007 63.200 -0.055 0.000 1.104 57 S HN 0.733 nan 8.310 nan 0.000 0.458 58 G N 1.412 110.175 108.800 -0.063 0.000 2.655 58 G HA2 0.120 4.067 3.960 -0.021 0.000 0.680 58 G HA3 0.120 4.067 3.960 -0.021 0.000 0.680 58 G C -2.301 172.536 174.900 -0.105 0.000 1.302 58 G CA -0.730 44.317 45.100 -0.088 0.000 0.872 58 G HN 0.692 nan 8.290 nan 0.000 0.540 59 D N -0.495 119.793 120.400 -0.187 0.000 2.342 59 D HA 0.537 5.165 4.640 -0.021 0.000 0.243 59 D C -0.599 175.531 176.300 -0.284 0.000 1.019 59 D CA -0.443 53.399 54.000 -0.263 0.000 0.864 59 D CB 2.393 42.874 40.800 -0.531 0.000 1.315 59 D HN 0.488 nan 8.370 nan 0.000 0.468 60 L N 2.279 123.431 121.223 -0.119 0.000 2.384 60 L HA 0.358 4.686 4.340 -0.021 0.000 0.261 60 L C -1.265 175.724 176.870 0.199 0.000 1.024 60 L CA -0.383 54.452 54.840 -0.009 0.000 0.899 60 L CB 0.002 42.080 42.059 0.031 0.000 1.243 60 L HN 0.311 nan 8.230 nan 0.000 0.449 61 F N 6.022 125.990 119.950 0.029 0.000 2.515 61 F HA 0.335 4.850 4.527 -0.021 0.000 0.353 61 F C 0.362 176.181 175.800 0.032 0.000 1.213 61 F CA -0.694 57.323 58.000 0.028 0.000 1.194 61 F CB 0.296 39.315 39.000 0.031 0.000 1.488 61 F HN 0.296 nan 8.300 nan 0.000 0.619 62 I N 2.769 123.461 120.570 0.203 0.000 2.297 62 I HA 0.285 4.443 4.170 -0.021 0.000 0.291 62 I C 0.992 177.153 176.117 0.073 0.000 1.033 62 I CA 0.119 61.489 61.300 0.117 0.000 1.253 62 I CB 0.803 38.851 38.000 0.080 0.000 1.396 62 I HN 0.819 nan 8.210 nan 0.000 0.476 63 G N 4.752 113.589 108.800 0.063 0.000 2.812 63 G HA2 -0.295 3.653 3.960 -0.021 0.000 0.219 63 G HA3 -0.295 3.653 3.960 -0.021 0.000 0.219 63 G C 0.597 175.494 174.900 -0.005 0.000 1.275 63 G CA 0.707 45.822 45.100 0.025 0.000 0.769 63 G HN 0.625 nan 8.290 nan 0.000 0.527 64 E N -1.482 118.691 120.200 -0.044 0.000 2.512 64 E HA 0.140 4.477 4.350 -0.021 0.000 0.281 64 E C 0.056 176.443 176.600 -0.354 0.000 1.098 64 E CA 0.313 56.623 56.400 -0.150 0.000 2.055 64 E CB -0.144 29.482 29.700 -0.123 0.000 2.653 64 E HN 0.194 nan 8.360 nan 0.000 1.080 65 K N 2.129 122.379 120.400 -0.250 0.000 2.098 65 K HA 0.330 4.638 4.320 -0.021 0.000 0.258 65 K C -0.368 176.195 176.600 -0.061 0.000 0.973 65 K CA -0.579 55.528 56.287 -0.299 0.000 0.898 65 K CB 1.209 33.613 32.500 -0.160 0.000 1.057 65 K HN 0.165 nan 8.250 nan 0.000 0.447 66 R N 2.463 123.024 120.500 0.102 0.000 2.715 66 R HA -0.097 4.230 4.340 -0.021 0.000 0.266 66 R C -0.157 176.240 176.300 0.161 0.000 0.981 66 R CA 1.309 57.614 56.100 0.341 0.000 1.105 66 R CB 0.195 30.695 30.300 0.333 0.000 0.953 66 R HN 0.745 nan 8.270 nan 0.000 0.432 67 M N 3.217 122.902 119.600 0.143 0.000 4.307 67 M HA 0.071 4.539 4.480 -0.021 0.000 0.538 67 M C -0.150 176.188 176.300 0.063 0.000 1.979 67 M CA -0.058 55.292 55.300 0.083 0.000 0.596 67 M CB 0.574 33.217 32.600 0.071 0.000 1.471 67 M HN 0.725 nan 8.290 nan 0.000 0.585 68 N N 0.406 119.143 118.700 0.062 0.000 2.409 68 N HA -0.069 4.659 4.740 -0.021 0.000 0.179 68 N C 0.471 176.003 175.510 0.036 0.000 1.032 68 N CA 0.818 53.893 53.050 0.040 0.000 0.898 68 N CB 0.404 38.910 38.487 0.031 0.000 0.971 68 N HN 0.413 nan 8.380 nan 0.000 0.441 69 D N 0.416 120.839 120.400 0.038 0.000 2.392 69 D HA 0.022 4.650 4.640 -0.021 0.000 0.206 69 D C 0.162 176.479 176.300 0.029 0.000 1.046 69 D CA 0.329 54.348 54.000 0.032 0.000 0.865 69 D CB 0.327 41.146 40.800 0.031 0.000 0.969 69 D HN 0.030 nan 8.370 nan 0.000 0.509 70 T N 4.336 118.908 114.554 0.030 0.000 2.934 70 T HA 0.094 4.431 4.350 -0.021 0.000 0.306 70 T C -2.128 172.585 174.700 0.021 0.000 1.042 70 T CA -0.749 61.365 62.100 0.024 0.000 1.145 70 T CB 1.051 69.934 68.868 0.024 0.000 0.982 70 T HN 0.070 nan 8.240 nan 0.000 0.544 71 P HA 0.158 nan 4.420 nan 0.000 0.269 71 P C -2.189 175.120 177.300 0.014 0.000 1.209 71 P CA -1.574 61.536 63.100 0.016 0.000 0.776 71 P CB 0.390 32.098 31.700 0.013 0.000 0.876 72 P HA -0.258 nan 4.420 nan 0.000 0.218 72 P C 1.420 178.723 177.300 0.006 0.000 1.147 72 P CA 2.274 65.381 63.100 0.012 0.000 0.827 72 P CB -0.269 31.440 31.700 0.015 0.000 0.778 73 A N -0.005 122.819 122.820 0.007 0.000 1.908 73 A HA -0.200 4.107 4.320 -0.021 0.000 0.211 73 A C 1.359 178.939 177.584 -0.007 0.000 1.225 73 A CA 1.277 53.315 52.037 0.001 0.000 0.689 73 A CB -1.223 17.778 19.000 0.002 0.000 0.843 73 A HN 0.056 nan 8.150 nan 0.000 0.472 74 E N 0.075 120.271 120.200 -0.007 0.000 2.152 74 E HA 0.351 4.689 4.350 -0.021 0.000 0.285 74 E C 0.162 176.758 176.600 -0.006 0.000 1.043 74 E CA -0.167 56.227 56.400 -0.012 0.000 0.839 74 E CB 0.611 30.305 29.700 -0.011 0.000 1.069 74 E HN 0.438 nan 8.360 nan 0.000 0.399 75 R N 1.736 122.229 120.500 -0.011 0.000 2.771 75 R HA 0.137 4.464 4.340 -0.021 0.000 0.177 75 R C 0.987 177.279 176.300 -0.013 0.000 0.937 75 R CA 0.724 56.822 56.100 -0.004 0.000 1.536 75 R CB 0.537 30.838 30.300 0.002 0.000 1.696 75 R HN 0.620 nan 8.270 nan 0.000 0.550 76 G N 1.189 109.970 108.800 -0.032 0.000 2.192 76 G HA2 -0.218 3.730 3.960 -0.021 0.000 0.193 76 G HA3 -0.218 3.730 3.960 -0.021 0.000 0.193 76 G C 0.123 174.976 174.900 -0.078 0.000 0.999 76 G CA 0.110 45.178 45.100 -0.053 0.000 0.659 76 G HN 0.056 nan 8.290 nan 0.000 0.503 77 V N 0.469 120.349 119.914 -0.055 0.000 3.003 77 V HA 0.654 4.761 4.120 -0.021 0.000 0.305 77 V C 1.081 177.125 176.094 -0.084 0.000 1.078 77 V CA 0.935 63.201 62.300 -0.056 0.000 1.083 77 V CB 1.650 33.459 31.823 -0.022 0.000 1.039 77 V HN 1.219 nan 8.190 nan 0.000 0.481 78 G N 3.214 111.966 108.800 -0.080 0.000 3.298 78 G HA2 0.421 4.368 3.960 -0.021 0.000 0.303 78 G HA3 0.421 4.368 3.960 -0.021 0.000 0.303 78 G C -0.617 174.246 174.900 -0.061 0.000 1.668 78 G CA -0.308 44.733 45.100 -0.098 0.000 0.733 78 G HN 0.461 nan 8.290 nan 0.000 0.453 79 M N 1.045 120.584 119.600 -0.103 0.000 2.318 79 M HA 0.642 5.110 4.480 -0.021 0.000 0.213 79 M C 0.296 176.255 176.300 -0.569 0.000 0.872 79 M CA -0.106 55.098 55.300 -0.160 0.000 1.879 79 M CB 1.060 33.662 32.600 0.004 0.000 1.114 79 M HN 0.521 nan 8.290 nan 0.000 0.908 80 V N 1.505 121.194 119.914 -0.376 0.000 3.548 80 V HA -0.264 3.843 4.120 -0.021 0.000 0.496 80 V C -1.363 174.308 176.094 -0.706 0.000 0.682 80 V CA 0.516 62.583 62.300 -0.388 0.000 2.033 80 V CB -1.786 29.846 31.823 -0.319 0.000 2.463 80 V HN 0.700 nan 8.190 nan 0.000 0.506 81 F N 1.798 121.686 119.950 -0.104 0.000 2.745 81 F HA 0.695 5.215 4.527 -0.012 0.000 0.316 81 F C 0.202 175.901 175.800 -0.169 0.000 1.155 81 F CA -0.210 57.721 58.000 -0.116 0.000 0.937 81 F CB 1.475 40.409 39.000 -0.111 0.000 1.361 81 F HN 0.623 nan 8.300 nan 0.000 0.472 82 Q N 1.238 121.120 119.800 0.137 0.000 3.050 82 Q HA -0.161 4.167 4.340 -0.021 0.000 0.074 82 Q C -0.373 175.522 176.000 -0.174 0.000 1.613 82 Q CA 0.505 56.295 55.803 -0.022 0.000 0.348 82 Q CB -0.279 28.424 28.738 -0.057 0.000 0.599 82 Q HN 0.787 nan 8.270 nan 0.000 0.321 83 S N 2.568 118.224 115.700 -0.074 0.000 4.620 83 S HA -0.138 4.319 4.470 -0.021 0.000 0.552 83 S C -0.610 173.877 174.600 -0.189 0.000 0.994 83 S CA 1.732 59.929 58.200 -0.004 0.000 0.991 83 S CB -0.673 62.609 63.200 0.138 0.000 1.522 83 S HN 1.265 nan 8.310 nan 0.000 0.402 84 Y N -0.499 119.789 120.300 -0.020 0.000 2.772 84 Y HA -0.108 4.430 4.550 -0.021 0.000 0.057 84 Y C -0.017 175.842 175.900 -0.069 0.000 1.956 84 Y CA 0.332 58.404 58.100 -0.047 0.000 1.202 84 Y CB -1.467 36.970 38.460 -0.038 0.000 1.862 84 Y HN 1.041 nan 8.280 nan 0.000 0.294 85 A N 4.184 126.942 122.820 -0.105 0.000 2.584 85 A HA 0.480 4.787 4.320 -0.021 0.000 0.220 85 A C -0.213 177.227 177.584 -0.240 0.000 1.182 85 A CA -0.197 51.727 52.037 -0.187 0.000 1.043 85 A CB -0.197 18.669 19.000 -0.223 0.000 1.164 85 A HN 0.619 nan 8.150 nan 0.000 0.506 86 L N 0.082 121.209 121.223 -0.160 0.000 2.379 86 L HA 0.446 4.774 4.340 -0.021 0.000 0.269 86 L C -0.377 176.367 176.870 -0.211 0.000 1.084 86 L CA -1.033 53.713 54.840 -0.157 0.000 0.802 86 L CB 0.533 42.562 42.059 -0.051 0.000 1.175 86 L HN 0.308 nan 8.230 nan 0.000 0.448 87 Y N 2.155 122.332 120.300 -0.205 0.000 2.486 87 Y HA 0.130 4.668 4.550 -0.020 0.000 0.348 87 Y C -1.363 174.432 175.900 -0.175 0.000 1.000 87 Y CA -1.836 56.139 58.100 -0.207 0.000 1.253 87 Y CB 0.107 38.287 38.460 -0.465 0.000 1.140 87 Y HN 0.420 nan 8.280 nan 0.000 0.526 88 P HA -0.217 nan 4.420 nan 0.000 0.226 88 P C 0.911 178.275 177.300 0.107 0.000 1.146 88 P CA 1.762 64.910 63.100 0.079 0.000 0.773 88 P CB 0.069 31.820 31.700 0.084 0.000 0.772 89 H N -2.150 116.963 119.070 0.073 0.000 2.516 89 H HA 0.200 4.744 4.556 -0.020 0.000 0.284 89 H C 1.099 176.449 175.328 0.037 0.000 0.999 89 H CA -0.129 55.949 56.048 0.049 0.000 1.303 89 H CB -0.916 28.877 29.762 0.052 0.000 1.452 89 H HN 0.059 nan 8.280 nan 0.000 0.530 90 L N 2.042 122.939 121.223 -0.543 0.000 2.470 90 L HA 0.119 4.447 4.340 -0.021 0.000 0.243 90 L C 1.157 177.947 176.870 -0.133 0.000 1.227 90 L CA 0.042 54.693 54.840 -0.315 0.000 0.824 90 L CB 0.513 42.332 42.059 -0.399 0.000 1.175 90 L HN 0.339 nan 8.230 nan 0.000 0.503 91 S N -1.170 114.479 115.700 -0.085 0.000 2.748 91 S HA 0.325 4.782 4.470 -0.021 0.000 0.299 91 S C 0.801 175.375 174.600 -0.044 0.000 1.119 91 S CA -0.782 57.390 58.200 -0.047 0.000 0.997 91 S CB 1.351 64.535 63.200 -0.026 0.000 1.223 91 S HN 0.266 nan 8.310 nan 0.000 0.541 92 V N 1.323 121.219 119.914 -0.031 0.000 2.261 92 V HA -0.086 4.022 4.120 -0.021 0.000 0.246 92 V C 3.095 179.182 176.094 -0.011 0.000 1.047 92 V CA 2.437 64.723 62.300 -0.024 0.000 1.015 92 V CB -1.699 30.107 31.823 -0.029 0.000 0.642 92 V HN 0.982 nan 8.190 nan 0.000 0.446 93 A N -0.591 122.225 122.820 -0.006 0.000 1.940 93 A HA -0.273 4.035 4.320 -0.021 0.000 0.219 93 A C 2.133 179.729 177.584 0.021 0.000 1.176 93 A CA 2.075 54.118 52.037 0.009 0.000 0.631 93 A CB -0.494 18.510 19.000 0.008 0.000 0.814 93 A HN 0.670 nan 8.150 nan 0.000 0.446 94 E N -0.466 119.738 120.200 0.007 0.000 2.072 94 E HA -0.172 4.166 4.350 -0.021 0.000 0.191 94 E C 1.863 178.489 176.600 0.043 0.000 0.985 94 E CA 1.324 57.737 56.400 0.023 0.000 0.801 94 E CB -0.213 29.472 29.700 -0.026 0.000 0.750 94 E HN 0.736 nan 8.360 nan 0.000 0.452 95 N N 0.170 118.851 118.700 -0.031 0.000 2.171 95 N HA -0.062 4.666 4.740 -0.021 0.000 0.184 95 N C 1.734 177.256 175.510 0.019 0.000 1.021 95 N CA 1.025 54.030 53.050 -0.075 0.000 0.854 95 N CB 0.067 38.518 38.487 -0.061 0.000 0.994 95 N HN 0.062 nan 8.380 nan 0.000 0.426 96 M N -0.121 119.502 119.600 0.038 0.000 2.254 96 M HA -0.020 4.448 4.480 -0.021 0.000 0.265 96 M C 0.842 177.197 176.300 0.092 0.000 1.066 96 M CA 0.839 56.173 55.300 0.058 0.000 1.123 96 M CB -0.021 32.604 32.600 0.043 0.000 1.388 96 M HN 0.111 nan 8.290 nan 0.000 0.425 97 S N -0.600 115.162 115.700 0.103 0.000 2.699 97 S HA 0.124 4.582 4.470 -0.021 0.000 0.251 97 S C 0.278 174.965 174.600 0.145 0.000 1.179 97 S CA -0.505 57.752 58.200 0.095 0.000 1.200 97 S CB -0.853 62.381 63.200 0.057 0.000 0.848 97 S HN 0.277 nan 8.310 nan 0.000 0.472 98 F N 2.234 122.164 119.950 -0.033 0.000 2.713 98 F HA 0.452 4.967 4.527 -0.020 0.000 0.294 98 F C 1.440 177.221 175.800 -0.032 0.000 1.152 98 F CA -1.264 56.710 58.000 -0.044 0.000 1.385 98 F CB 0.044 39.025 39.000 -0.033 0.000 0.981 98 F HN 0.489 nan 8.300 nan 0.000 0.514 99 G N 0.404 109.223 108.800 0.032 0.000 3.882 99 G HA2 0.186 4.133 3.960 -0.021 0.000 0.283 99 G HA3 0.186 4.133 3.960 -0.021 0.000 0.283 99 G C 0.890 175.751 174.900 -0.065 0.000 1.283 99 G CA 0.007 45.102 45.100 -0.008 0.000 1.402 99 G HN 0.353 nan 8.290 nan 0.000 0.618 100 L N -1.133 120.008 121.223 -0.138 0.000 2.463 100 L HA 0.521 4.848 4.340 -0.021 0.000 0.219 100 L C 0.841 177.636 176.870 -0.126 0.000 1.088 100 L CA 0.876 55.630 54.840 -0.144 0.000 0.849 100 L CB 0.283 42.215 42.059 -0.212 0.000 1.012 100 L HN 0.018 nan 8.230 nan 0.000 0.468 101 K N 0.036 120.360 120.400 -0.128 0.000 2.865 101 K HA 0.288 4.595 4.320 -0.021 0.000 0.259 101 K C -1.262 175.303 176.600 -0.057 0.000 1.236 101 K CA -0.059 56.174 56.287 -0.089 0.000 1.024 101 K CB 0.890 33.329 32.500 -0.100 0.000 1.344 101 K HN -0.060 nan 8.250 nan 0.000 0.558 102 L N 1.621 122.816 121.223 -0.046 0.000 3.025 102 L HA 0.420 4.747 4.340 -0.021 0.000 0.307 102 L C -0.597 176.244 176.870 -0.048 0.000 1.303 102 L CA 0.203 55.023 54.840 -0.033 0.000 0.817 102 L CB 1.254 43.297 42.059 -0.026 0.000 1.227 102 L HN 0.592 nan 8.230 nan 0.000 0.571 103 A N -0.366 122.428 122.820 -0.043 0.000 2.331 103 A HA 0.355 4.663 4.320 -0.021 0.000 0.274 103 A C 0.593 178.146 177.584 -0.052 0.000 1.395 103 A CA 0.770 52.781 52.037 -0.044 0.000 0.721 103 A CB -1.852 17.119 19.000 -0.047 0.000 1.160 103 A HN 1.374 nan 8.150 nan 0.000 0.345 104 G N -1.143 107.630 108.800 -0.045 0.000 2.360 104 G HA2 0.835 4.783 3.960 -0.021 0.000 0.276 104 G HA3 0.835 4.783 3.960 -0.021 0.000 0.276 104 G C -0.504 174.373 174.900 -0.038 0.000 1.256 104 G CA 0.826 45.900 45.100 -0.044 0.000 0.890 104 G HN 2.559 nan 8.290 nan 0.000 0.486 105 A N 0.107 122.906 122.820 -0.035 0.000 2.530 105 A HA 0.759 5.067 4.320 -0.021 0.000 0.279 105 A C -0.753 176.814 177.584 -0.029 0.000 1.109 105 A CA -0.444 51.574 52.037 -0.032 0.000 0.763 105 A CB 1.326 20.310 19.000 -0.026 0.000 1.257 105 A HN 0.488 nan 8.150 nan 0.000 0.424 106 K N 1.622 122.003 120.400 -0.032 0.000 2.443 106 K HA 0.513 4.821 4.320 -0.021 0.000 0.251 106 K C -0.013 176.570 176.600 -0.029 0.000 0.972 106 K CA -0.662 55.609 56.287 -0.027 0.000 0.833 106 K CB 2.322 34.806 32.500 -0.028 0.000 1.317 106 K HN 0.721 nan 8.250 nan 0.000 0.441 107 K N 1.222 121.608 120.400 -0.023 0.000 3.063 107 K HA 0.088 4.396 4.320 -0.021 0.000 0.353 107 K C 0.448 177.030 176.600 -0.029 0.000 1.008 107 K CA 0.300 56.573 56.287 -0.023 0.000 1.228 107 K CB 0.248 32.739 32.500 -0.015 0.000 1.165 107 K HN 0.512 nan 8.250 nan 0.000 0.495 108 E N -0.285 119.900 120.200 -0.025 0.000 2.744 108 E HA 0.035 4.373 4.350 -0.021 0.000 0.210 108 E C -0.646 175.942 176.600 -0.020 0.000 0.950 108 E CA 0.041 56.424 56.400 -0.029 0.000 1.282 108 E CB 1.456 31.136 29.700 -0.033 0.000 1.123 108 E HN 0.090 nan 8.360 nan 0.000 0.544 109 V N 2.306 122.212 119.914 -0.013 0.000 2.940 109 V HA 0.086 4.193 4.120 -0.021 0.000 0.366 109 V C 0.673 176.766 176.094 -0.002 0.000 1.353 109 V CA -0.113 62.183 62.300 -0.007 0.000 1.232 109 V CB -0.139 31.680 31.823 -0.005 0.000 1.278 109 V HN 0.258 nan 8.190 nan 0.000 0.546 110 I N -0.843 119.726 120.570 -0.003 0.000 3.456 110 I HA 0.074 4.232 4.170 -0.021 0.000 0.291 110 I C 1.671 177.794 176.117 0.011 0.000 1.307 110 I CA 1.011 62.313 61.300 0.004 0.000 1.333 110 I CB -1.739 36.262 38.000 0.002 0.000 1.032 110 I HN 0.336 nan 8.210 nan 0.000 0.506 111 N N 1.672 120.378 118.700 0.009 0.000 2.334 111 N HA -0.282 4.445 4.740 -0.021 0.000 0.187 111 N C 1.817 177.337 175.510 0.017 0.000 1.016 111 N CA 1.251 54.309 53.050 0.013 0.000 0.879 111 N CB -0.251 38.242 38.487 0.010 0.000 0.965 111 N HN 0.710 nan 8.380 nan 0.000 0.438 112 Q N -0.289 119.520 119.800 0.015 0.000 2.364 112 Q HA -0.132 4.196 4.340 -0.021 0.000 0.207 112 Q C 1.731 177.745 176.000 0.023 0.000 0.970 112 Q CA 0.882 56.696 55.803 0.018 0.000 0.888 112 Q CB 0.138 28.885 28.738 0.015 0.000 0.951 112 Q HN 0.596 nan 8.270 nan 0.000 0.469 113 R N -2.291 118.224 120.500 0.026 0.000 2.194 113 R HA 0.106 4.434 4.340 -0.021 0.000 0.194 113 R C 1.812 178.135 176.300 0.039 0.000 0.985 113 R CA 0.579 56.700 56.100 0.034 0.000 1.104 113 R CB -0.382 29.940 30.300 0.037 0.000 1.092 113 R HN -0.005 nan 8.270 nan 0.000 0.555 114 V N 2.389 122.324 119.914 0.036 0.000 2.828 114 V HA -0.180 3.928 4.120 -0.021 0.000 0.260 114 V C 1.113 177.229 176.094 0.037 0.000 1.101 114 V CA 2.001 64.324 62.300 0.039 0.000 1.123 114 V CB -0.831 31.013 31.823 0.035 0.000 0.704 114 V HN 0.393 nan 8.190 nan 0.000 0.493 115 N N -1.024 117.696 118.700 0.033 0.000 2.409 115 N HA -0.042 4.685 4.740 -0.021 0.000 0.174 115 N C 1.827 177.359 175.510 0.036 0.000 1.037 115 N CA 0.315 53.384 53.050 0.032 0.000 0.898 115 N CB 0.015 38.518 38.487 0.027 0.000 1.010 115 N HN 0.382 nan 8.380 nan 0.000 0.445 116 Q N 0.081 119.903 119.800 0.037 0.000 2.302 116 Q HA 0.051 4.379 4.340 -0.021 0.000 0.202 116 Q C 1.689 177.716 176.000 0.045 0.000 0.936 116 Q CA 0.521 56.347 55.803 0.038 0.000 0.886 116 Q CB 0.241 29.000 28.738 0.036 0.000 0.986 116 Q HN 0.240 nan 8.270 nan 0.000 0.487 117 V N 0.481 120.425 119.914 0.049 0.000 2.379 117 V HA -0.040 4.068 4.120 -0.021 0.000 0.243 117 V C 2.066 178.193 176.094 0.055 0.000 1.035 117 V CA 1.725 64.059 62.300 0.057 0.000 1.035 117 V CB -0.425 31.438 31.823 0.066 0.000 0.673 117 V HN 0.359 nan 8.190 nan 0.000 0.457 118 A N -0.460 122.391 122.820 0.051 0.000 2.186 118 A HA -0.215 4.093 4.320 -0.021 0.000 0.219 118 A C 1.978 179.596 177.584 0.057 0.000 1.159 118 A CA 1.980 54.047 52.037 0.050 0.000 0.680 118 A CB -0.504 18.521 19.000 0.041 0.000 0.787 118 A HN 0.721 nan 8.150 nan 0.000 0.467 119 E N 0.005 120.237 120.200 0.053 0.000 2.051 119 E HA -0.100 4.238 4.350 -0.021 0.000 0.189 119 E C 1.987 178.617 176.600 0.050 0.000 0.979 119 E CA 1.687 58.118 56.400 0.051 0.000 0.803 119 E CB -0.370 29.356 29.700 0.043 0.000 0.761 119 E HN 0.482 nan 8.360 nan 0.000 0.451 120 V N -0.388 119.555 119.914 0.048 0.000 2.515 120 V HA -0.094 4.013 4.120 -0.021 0.000 0.250 120 V C 1.983 178.107 176.094 0.051 0.000 1.058 120 V CA 1.488 63.816 62.300 0.046 0.000 1.064 120 V CB -0.756 31.095 31.823 0.046 0.000 0.675 120 V HN 0.225 nan 8.190 nan 0.000 0.461 121 L N -0.099 121.159 121.223 0.057 0.000 2.627 121 L HA 0.231 4.558 4.340 -0.021 0.000 0.232 121 L C 1.097 178.009 176.870 0.069 0.000 1.150 121 L CA 0.220 55.096 54.840 0.061 0.000 0.917 121 L CB -1.061 41.036 42.059 0.063 0.000 1.104 121 L HN 0.447 nan 8.230 nan 0.000 0.445 122 Q N 0.133 119.976 119.800 0.072 0.000 2.439 122 Q HA -0.220 4.108 4.340 -0.021 0.000 0.325 122 Q C 0.426 176.514 176.000 0.147 0.000 1.372 122 Q CA 0.181 56.042 55.803 0.095 0.000 0.909 122 Q CB -0.736 28.048 28.738 0.077 0.000 1.167 122 Q HN 0.324 nan 8.270 nan 0.000 0.418 123 L N -1.874 119.419 121.223 0.117 0.000 2.858 123 L HA 0.288 4.616 4.340 -0.021 0.000 0.251 123 L C 1.755 178.663 176.870 0.064 0.000 1.149 123 L CA 1.140 56.023 54.840 0.072 0.000 0.955 123 L CB 0.100 42.179 42.059 0.033 0.000 1.289 123 L HN 0.398 nan 8.230 nan 0.000 0.542 124 A N 0.296 123.196 122.820 0.134 0.000 1.869 124 A HA -0.273 4.035 4.320 -0.021 0.000 0.218 124 A C 1.903 179.555 177.584 0.114 0.000 1.203 124 A CA 2.274 54.378 52.037 0.113 0.000 0.638 124 A CB -0.968 18.101 19.000 0.116 0.000 0.831 124 A HN 0.668 nan 8.150 nan 0.000 0.450 125 H N -0.761 118.319 119.070 0.016 0.000 2.574 125 H HA 0.317 4.859 4.556 -0.022 0.000 0.277 125 H C 0.524 175.861 175.328 0.014 0.000 1.058 125 H CA 0.699 56.756 56.048 0.014 0.000 1.171 125 H CB -0.556 29.214 29.762 0.013 0.000 1.304 125 H HN 0.466 nan 8.280 nan 0.000 0.620 126 L N 0.551 121.597 121.223 -0.296 0.000 3.429 126 L HA 0.170 4.498 4.340 -0.021 0.000 0.311 126 L C 1.575 178.375 176.870 -0.117 0.000 1.274 126 L CA -0.088 54.582 54.840 -0.283 0.000 1.037 126 L CB 0.448 42.291 42.059 -0.361 0.000 1.433 126 L HN 0.077 nan 8.230 nan 0.000 0.614 127 L N 0.067 121.252 121.223 -0.062 0.000 2.046 127 L HA -0.149 4.178 4.340 -0.021 0.000 0.208 127 L C 1.355 178.211 176.870 -0.024 0.000 1.077 127 L CA 1.356 56.180 54.840 -0.026 0.000 0.747 127 L CB -0.173 41.884 42.059 -0.003 0.000 0.896 127 L HN 0.343 nan 8.230 nan 0.000 0.432 128 D N -0.479 119.907 120.400 -0.023 0.000 2.319 128 D HA 0.027 4.655 4.640 -0.021 0.000 0.230 128 D C 0.708 176.995 176.300 -0.022 0.000 1.094 128 D CA 0.220 54.210 54.000 -0.016 0.000 0.856 128 D CB 0.195 40.991 40.800 -0.007 0.000 0.915 128 D HN 0.108 nan 8.370 nan 0.000 0.517 129 R N 1.876 122.355 120.500 -0.036 0.000 2.560 129 R HA 0.194 4.521 4.340 -0.021 0.000 0.270 129 R C 0.771 177.054 176.300 -0.028 0.000 1.074 129 R CA -0.263 55.814 56.100 -0.037 0.000 1.140 129 R CB 1.054 31.317 30.300 -0.061 0.000 1.073 129 R HN -0.032 nan 8.270 nan 0.000 0.527 130 K N 2.084 122.471 120.400 -0.021 0.000 2.164 130 K HA 0.348 4.655 4.320 -0.021 0.000 0.258 130 K C -2.232 174.360 176.600 -0.013 0.000 0.951 130 K CA -2.164 54.113 56.287 -0.016 0.000 0.844 130 K CB 1.125 33.622 32.500 -0.005 0.000 1.099 130 K HN 0.099 nan 8.250 nan 0.000 0.435 131 P HA -0.264 nan 4.420 nan 0.000 0.216 131 P C 1.054 178.355 177.300 0.003 0.000 1.154 131 P CA 1.570 64.670 63.100 -0.001 0.000 0.865 131 P CB 0.163 31.865 31.700 0.003 0.000 0.789 132 K N 0.286 120.687 120.400 0.001 0.000 2.519 132 K HA -0.076 4.231 4.320 -0.021 0.000 0.196 132 K C 1.126 177.724 176.600 -0.003 0.000 1.041 132 K CA 1.233 57.519 56.287 -0.002 0.000 0.954 132 K CB -0.456 32.043 32.500 -0.001 0.000 0.774 132 K HN 0.076 nan 8.250 nan 0.000 0.480 133 A N 0.925 123.743 122.820 -0.004 0.000 2.535 133 A HA 0.327 4.635 4.320 -0.021 0.000 0.273 133 A C 0.121 177.701 177.584 -0.007 0.000 1.267 133 A CA -0.495 51.539 52.037 -0.005 0.000 0.940 133 A CB 0.286 19.281 19.000 -0.009 0.000 1.101 133 A HN 0.158 nan 8.150 nan 0.000 0.521 134 L N 0.904 122.125 121.223 -0.002 0.000 2.342 134 L HA 0.439 4.767 4.340 -0.021 0.000 0.271 134 L C 0.567 177.447 176.870 0.015 0.000 1.008 134 L CA -0.803 54.037 54.840 0.001 0.000 0.818 134 L CB 2.207 44.266 42.059 -0.000 0.000 1.296 134 L HN 0.341 nan 8.230 nan 0.000 0.427 135 S N 0.510 116.223 115.700 0.021 0.000 2.614 135 S HA 0.196 4.654 4.470 -0.021 0.000 0.265 135 S C 1.265 175.890 174.600 0.040 0.000 1.303 135 S CA -0.089 58.128 58.200 0.029 0.000 1.000 135 S CB 1.413 64.632 63.200 0.032 0.000 0.935 135 S HN 0.820 nan 8.310 nan 0.000 0.551 136 G N 1.169 109.997 108.800 0.047 0.000 2.556 136 G HA2 -0.163 3.785 3.960 -0.021 0.000 0.220 136 G HA3 -0.163 3.785 3.960 -0.021 0.000 0.220 136 G C 1.365 176.301 174.900 0.059 0.000 1.156 136 G CA 0.852 45.990 45.100 0.065 0.000 0.766 136 G HN 1.063 nan 8.290 nan 0.000 0.583 137 G N -0.241 108.588 108.800 0.048 0.000 2.408 137 G HA2 -0.114 3.834 3.960 -0.021 0.000 0.217 137 G HA3 -0.114 3.834 3.960 -0.021 0.000 0.217 137 G C 1.826 176.754 174.900 0.046 0.000 1.150 137 G CA 1.139 46.267 45.100 0.046 0.000 0.776 137 G HN 0.529 nan 8.290 nan 0.000 0.542 138 Q N -0.284 119.541 119.800 0.042 0.000 2.020 138 Q HA 0.042 4.369 4.340 -0.021 0.000 0.198 138 Q C 2.828 178.847 176.000 0.033 0.000 0.974 138 Q CA 0.738 56.561 55.803 0.034 0.000 0.829 138 Q CB -0.127 28.623 28.738 0.020 0.000 0.894 138 Q HN 0.339 nan 8.270 nan 0.000 0.433 139 R N 0.403 120.926 120.500 0.038 0.000 2.096 139 R HA -0.253 4.075 4.340 -0.021 0.000 0.240 139 R C 2.375 178.701 176.300 0.043 0.000 1.139 139 R CA 1.794 57.920 56.100 0.042 0.000 0.952 139 R CB -0.276 30.065 30.300 0.070 0.000 0.854 139 R HN 0.172 nan 8.270 nan 0.000 0.436 140 Q N 0.951 120.781 119.800 0.051 0.000 2.096 140 Q HA -0.213 4.114 4.340 -0.021 0.000 0.208 140 Q C 1.879 177.920 176.000 0.070 0.000 0.993 140 Q CA 1.991 57.827 55.803 0.055 0.000 0.862 140 Q CB -0.086 28.682 28.738 0.049 0.000 0.915 140 Q HN 0.218 nan 8.270 nan 0.000 0.416 141 R N -1.137 119.400 120.500 0.061 0.000 2.115 141 R HA -0.021 4.307 4.340 -0.021 0.000 0.230 141 R C 2.334 178.674 176.300 0.067 0.000 1.111 141 R CA 1.113 57.255 56.100 0.069 0.000 0.976 141 R CB -0.423 29.913 30.300 0.060 0.000 0.870 141 R HN 0.115 nan 8.270 nan 0.000 0.445 142 V N 1.112 121.053 119.914 0.045 0.000 2.287 142 V HA -0.287 3.821 4.120 -0.021 0.000 0.248 142 V C 2.394 178.506 176.094 0.031 0.000 1.053 142 V CA 2.065 64.383 62.300 0.031 0.000 1.027 142 V CB -0.855 30.975 31.823 0.012 0.000 0.646 142 V HN 0.449 nan 8.190 nan 0.000 0.447 143 A N -0.319 122.518 122.820 0.028 0.000 1.986 143 A HA -0.225 4.083 4.320 -0.021 0.000 0.220 143 A C 2.161 179.767 177.584 0.037 0.000 1.171 143 A CA 2.170 54.208 52.037 0.001 0.000 0.640 143 A CB -0.602 18.408 19.000 0.016 0.000 0.811 143 A HN 0.566 nan 8.150 nan 0.000 0.451 144 I N -0.850 119.808 120.570 0.148 0.000 2.406 144 I HA -0.113 4.045 4.170 -0.021 0.000 0.249 144 I C 2.666 178.879 176.117 0.160 0.000 1.122 144 I CA 0.849 62.296 61.300 0.245 0.000 1.431 144 I CB -0.603 37.529 38.000 0.219 0.000 1.087 144 I HN 0.393 nan 8.210 nan 0.000 0.424 145 G N 1.023 109.885 108.800 0.103 0.000 2.418 145 G HA2 -0.288 3.659 3.960 -0.021 0.000 0.217 145 G HA3 -0.288 3.659 3.960 -0.021 0.000 0.217 145 G C 1.752 176.701 174.900 0.081 0.000 1.158 145 G CA 0.681 45.835 45.100 0.090 0.000 0.771 145 G HN 0.300 nan 8.290 nan 0.000 0.545 146 R N -0.108 120.421 120.500 0.049 0.000 2.133 146 R HA -0.125 4.203 4.340 -0.021 0.000 0.247 146 R C 2.200 178.522 176.300 0.036 0.000 1.151 146 R CA 2.083 58.203 56.100 0.034 0.000 0.971 146 R CB -0.497 29.791 30.300 -0.020 0.000 0.866 146 R HN 0.346 nan 8.270 nan 0.000 0.447 147 T N 0.799 115.379 114.554 0.044 0.000 3.009 147 T HA 0.112 4.449 4.350 -0.021 0.000 0.258 147 T C 1.653 176.500 174.700 0.245 0.000 1.063 147 T CA 0.539 62.699 62.100 0.099 0.000 1.139 147 T CB 0.112 69.062 68.868 0.137 0.000 0.890 147 T HN 0.163 nan 8.240 nan 0.000 0.471 148 L N 0.913 122.287 121.223 0.251 0.000 2.376 148 L HA 0.032 4.359 4.340 -0.021 0.000 0.219 148 L C 2.327 179.313 176.870 0.193 0.000 1.133 148 L CA 0.538 55.547 54.840 0.283 0.000 0.816 148 L CB -0.431 41.736 42.059 0.181 0.000 0.933 148 L HN 0.176 nan 8.230 nan 0.000 0.449 149 V N -0.043 119.949 119.914 0.129 0.000 2.379 149 V HA -0.106 4.002 4.120 -0.021 0.000 0.243 149 V C 2.707 178.838 176.094 0.061 0.000 1.035 149 V CA 1.515 63.867 62.300 0.087 0.000 1.035 149 V CB -0.481 31.385 31.823 0.071 0.000 0.673 149 V HN 0.416 nan 8.190 nan 0.000 0.457 150 A N -0.968 121.878 122.820 0.043 0.000 1.978 150 A HA -0.209 4.099 4.320 -0.021 0.000 0.220 150 A C 1.142 178.701 177.584 -0.043 0.000 1.170 150 A CA 1.273 53.306 52.037 -0.007 0.000 0.636 150 A CB -0.445 18.538 19.000 -0.028 0.000 0.810 150 A HN 0.683 nan 8.150 nan 0.000 0.448 151 E N -1.476 118.707 120.200 -0.029 0.000 2.252 151 E HA -0.156 4.182 4.350 -0.021 0.000 0.218 151 E C -2.080 174.335 176.600 -0.309 0.000 1.253 151 E CA 0.196 56.548 56.400 -0.079 0.000 0.705 151 E CB -1.862 27.860 29.700 0.037 0.000 1.172 151 E HN 0.498 nan 8.360 nan 0.000 0.369 152 P HA -0.112 nan 4.420 nan 0.000 0.273 152 P C 0.977 178.012 177.300 -0.441 0.000 1.252 152 P CA 0.540 63.363 63.100 -0.462 0.000 0.809 152 P CB 0.481 31.884 31.700 -0.495 0.000 1.017 153 S N -1.950 113.601 115.700 -0.248 0.000 2.501 153 S HA 0.108 4.565 4.470 -0.021 0.000 0.220 153 S C 0.424 174.965 174.600 -0.097 0.000 0.997 153 S CA 0.245 58.366 58.200 -0.132 0.000 0.919 153 S CB -0.182 62.977 63.200 -0.068 0.000 0.778 153 S HN 0.193 nan 8.310 nan 0.000 0.523 154 V N 2.500 122.319 119.914 -0.158 0.000 2.559 154 V HA 0.440 4.547 4.120 -0.021 0.000 0.289 154 V C -1.313 174.747 176.094 -0.057 0.000 1.036 154 V CA -0.891 61.390 62.300 -0.031 0.000 0.887 154 V CB 0.900 32.730 31.823 0.011 0.000 1.022 154 V HN 0.307 nan 8.190 nan 0.000 0.442 155 F N 4.599 124.555 119.950 0.009 0.000 2.389 155 F HA 0.565 5.081 4.527 -0.017 0.000 0.337 155 F C 0.556 176.374 175.800 0.030 0.000 1.112 155 F CA -0.735 57.288 58.000 0.039 0.000 1.192 155 F CB 0.843 39.867 39.000 0.040 0.000 1.185 155 F HN 0.226 nan 8.300 nan 0.000 0.552 156 L N 4.706 126.100 121.223 0.284 0.000 2.488 156 L HA 0.361 4.689 4.340 -0.021 0.000 0.250 156 L C -1.092 175.896 176.870 0.196 0.000 1.280 156 L CA -0.342 54.590 54.840 0.154 0.000 0.929 156 L CB 0.378 42.497 42.059 0.099 0.000 1.200 156 L HN 0.457 nan 8.230 nan 0.000 0.495 157 L N 1.911 123.077 121.223 -0.096 0.000 2.380 157 L HA 0.286 4.614 4.340 -0.021 0.000 0.273 157 L C 0.484 176.886 176.870 -0.779 0.000 1.138 157 L CA 0.342 54.728 54.840 -0.756 0.000 0.832 157 L CB 0.696 42.328 42.059 -0.711 0.000 1.124 157 L HN 0.396 nan 8.230 nan 0.000 0.454 158 D N 4.064 123.874 120.400 -0.983 0.000 2.404 158 D HA 0.094 4.721 4.640 -0.021 0.000 0.267 158 D C -0.118 175.876 176.300 -0.511 0.000 1.194 158 D CA -0.394 53.285 54.000 -0.535 0.000 0.910 158 D CB 0.706 41.377 40.800 -0.216 0.000 1.090 158 D HN 0.597 nan 8.370 nan 0.000 0.511 159 E N 2.437 122.306 120.200 -0.552 0.000 2.320 159 E HA -0.155 4.183 4.350 -0.021 0.000 0.234 159 E C -1.828 174.571 176.600 -0.336 0.000 1.183 159 E CA 0.506 56.694 56.400 -0.353 0.000 0.713 159 E CB -0.589 29.003 29.700 -0.180 0.000 1.226 159 E HN 0.429 nan 8.360 nan 0.000 0.382 160 P HA -0.138 nan 4.420 nan 0.000 0.222 160 P C 1.149 178.382 177.300 -0.112 0.000 1.147 160 P CA 0.931 63.817 63.100 -0.356 0.000 0.790 160 P CB 0.130 31.519 31.700 -0.518 0.000 0.780 161 L N -0.233 120.953 121.223 -0.061 0.000 2.628 161 L HA 0.110 4.438 4.340 -0.021 0.000 0.229 161 L C 1.393 178.276 176.870 0.022 0.000 1.137 161 L CA -0.177 54.675 54.840 0.021 0.000 0.909 161 L CB -0.406 41.703 42.059 0.083 0.000 1.137 161 L HN -0.004 nan 8.230 nan 0.000 0.470 162 S N -0.682 115.020 115.700 0.003 0.000 2.587 162 S HA 0.015 4.472 4.470 -0.021 0.000 0.260 162 S C 0.794 175.411 174.600 0.027 0.000 1.353 162 S CA -0.040 58.172 58.200 0.019 0.000 0.995 162 S CB 0.509 63.716 63.200 0.013 0.000 0.912 162 S HN 0.492 nan 8.310 nan 0.000 0.568 163 N N -1.275 117.445 118.700 0.033 0.000 2.753 163 N HA -0.136 4.592 4.740 -0.021 0.000 0.251 163 N C -1.151 174.379 175.510 0.034 0.000 1.097 163 N CA 1.239 54.310 53.050 0.035 0.000 0.786 163 N CB -1.714 36.798 38.487 0.042 0.000 1.137 163 N HN 0.633 nan 8.380 nan 0.000 0.566 164 L N 0.960 122.201 121.223 0.032 0.000 2.341 164 L HA 0.371 4.698 4.340 -0.021 0.000 0.278 164 L C 0.470 177.354 176.870 0.025 0.000 1.005 164 L CA -1.128 53.731 54.840 0.031 0.000 0.818 164 L CB 1.226 43.305 42.059 0.033 0.000 1.259 164 L HN 0.134 nan 8.230 nan 0.000 0.418 165 D N 2.177 122.591 120.400 0.022 0.000 2.364 165 D HA -0.028 4.599 4.640 -0.021 0.000 0.236 165 D C 0.946 177.254 176.300 0.013 0.000 1.221 165 D CA 0.095 54.104 54.000 0.016 0.000 0.891 165 D CB 1.438 42.246 40.800 0.014 0.000 1.190 165 D HN 0.598 nan 8.370 nan 0.000 0.449 166 A N 1.869 124.692 122.820 0.007 0.000 1.873 166 A HA -0.123 4.185 4.320 -0.021 0.000 0.218 166 A C 2.338 179.923 177.584 0.001 0.000 1.193 166 A CA 3.019 55.057 52.037 0.002 0.000 0.629 166 A CB -1.254 17.743 19.000 -0.004 0.000 0.826 166 A HN 0.786 nan 8.150 nan 0.000 0.447 167 A N -0.712 122.109 122.820 0.001 0.000 1.873 167 A HA -0.133 4.174 4.320 -0.021 0.000 0.218 167 A C 2.183 179.771 177.584 0.006 0.000 1.193 167 A CA 2.018 54.056 52.037 0.001 0.000 0.629 167 A CB -0.778 18.223 19.000 0.001 0.000 0.826 167 A HN 0.760 nan 8.150 nan 0.000 0.447 168 L N -0.247 120.983 121.223 0.012 0.000 2.046 168 L HA -0.112 4.216 4.340 -0.021 0.000 0.208 168 L C 2.463 179.345 176.870 0.020 0.000 1.077 168 L CA 2.488 57.340 54.840 0.019 0.000 0.747 168 L CB -0.694 41.380 42.059 0.025 0.000 0.896 168 L HN 0.489 nan 8.230 nan 0.000 0.432 169 R N -1.393 119.118 120.500 0.019 0.000 2.152 169 R HA -0.118 4.209 4.340 -0.021 0.000 0.232 169 R C 1.979 178.286 176.300 0.011 0.000 1.117 169 R CA 1.479 57.591 56.100 0.021 0.000 0.981 169 R CB -0.183 30.128 30.300 0.019 0.000 0.870 169 R HN 0.349 nan 8.270 nan 0.000 0.451 170 V N 0.614 120.529 119.914 0.002 0.000 2.323 170 V HA -0.206 3.902 4.120 -0.021 0.000 0.244 170 V C 2.193 178.285 176.094 -0.003 0.000 1.041 170 V CA 1.734 64.028 62.300 -0.009 0.000 1.025 170 V CB -0.416 31.399 31.823 -0.014 0.000 0.656 170 V HN 0.426 nan 8.190 nan 0.000 0.451 171 Q N -0.891 118.912 119.800 0.005 0.000 2.077 171 Q HA -0.242 4.086 4.340 -0.021 0.000 0.206 171 Q C 2.319 178.329 176.000 0.017 0.000 0.989 171 Q CA 1.637 57.446 55.803 0.010 0.000 0.853 171 Q CB -0.252 28.495 28.738 0.015 0.000 0.907 171 Q HN 0.432 nan 8.270 nan 0.000 0.418 172 M N -0.006 119.609 119.600 0.025 0.000 2.213 172 M HA -0.134 4.334 4.480 -0.021 0.000 0.263 172 M C 1.879 178.201 176.300 0.037 0.000 1.062 172 M CA 1.517 56.840 55.300 0.038 0.000 1.105 172 M CB -0.762 31.868 32.600 0.050 0.000 1.385 172 M HN 0.156 nan 8.290 nan 0.000 0.417 173 R N -0.037 120.472 120.500 0.015 0.000 2.092 173 R HA -0.028 4.299 4.340 -0.021 0.000 0.231 173 R C 2.235 178.527 176.300 -0.012 0.000 1.119 173 R CA 1.113 57.205 56.100 -0.013 0.000 0.970 173 R CB -0.327 29.942 30.300 -0.052 0.000 0.864 173 R HN 0.327 nan 8.270 nan 0.000 0.440 174 I N 0.781 121.348 120.570 -0.005 0.000 2.179 174 I HA -0.258 3.899 4.170 -0.021 0.000 0.242 174 I C 2.220 178.350 176.117 0.022 0.000 1.088 174 I CA 1.177 62.478 61.300 0.001 0.000 1.357 174 I CB -0.226 37.775 38.000 0.002 0.000 1.051 174 I HN 0.134 nan 8.210 nan 0.000 0.409 175 E N 0.843 121.060 120.200 0.028 0.000 2.058 175 E HA -0.191 4.146 4.350 -0.021 0.000 0.194 175 E C 2.262 178.889 176.600 0.045 0.000 0.997 175 E CA 1.379 57.801 56.400 0.037 0.000 0.801 175 E CB -0.318 29.405 29.700 0.039 0.000 0.746 175 E HN 0.521 nan 8.360 nan 0.000 0.450 176 I N 0.706 121.309 120.570 0.056 0.000 2.361 176 I HA -0.230 3.927 4.170 -0.021 0.000 0.251 176 I C 2.550 178.745 176.117 0.130 0.000 1.133 176 I CA 0.845 62.191 61.300 0.076 0.000 1.413 176 I CB -0.183 37.897 38.000 0.134 0.000 1.073 176 I HN 0.030 nan 8.210 nan 0.000 0.424 177 S N 0.618 116.385 115.700 0.111 0.000 2.387 177 S HA -0.113 4.344 4.470 -0.021 0.000 0.226 177 S C 2.124 176.814 174.600 0.150 0.000 1.026 177 S CA 1.103 59.385 58.200 0.137 0.000 0.972 177 S CB -0.053 63.166 63.200 0.032 0.000 0.814 177 S HN 0.345 nan 8.310 nan 0.000 0.477 178 R N 0.326 120.880 120.500 0.091 0.000 2.073 178 R HA 0.125 4.452 4.340 -0.021 0.000 0.229 178 R C 2.284 178.625 176.300 0.069 0.000 1.120 178 R CA 1.249 57.393 56.100 0.074 0.000 0.967 178 R CB -0.497 29.832 30.300 0.048 0.000 0.862 178 R HN 0.397 nan 8.270 nan 0.000 0.436 179 L N 0.835 122.089 121.223 0.051 0.000 2.549 179 L HA -0.154 4.174 4.340 -0.021 0.000 0.230 179 L C 2.035 178.908 176.870 0.004 0.000 1.162 179 L CA 1.188 56.032 54.840 0.007 0.000 0.834 179 L CB -0.212 41.811 42.059 -0.060 0.000 0.947 179 L HN 0.309 nan 8.230 nan 0.000 0.452 180 H N 0.630 119.682 119.070 -0.030 0.000 2.681 180 H HA 0.016 4.562 4.556 -0.017 0.000 0.268 180 H C 1.330 176.683 175.328 0.041 0.000 0.967 180 H CA 0.699 56.736 56.048 -0.020 0.000 1.233 180 H CB 0.479 30.256 29.762 0.026 0.000 1.445 180 H HN 0.483 nan 8.280 nan 0.000 0.494 181 K N 0.261 120.709 120.400 0.079 0.000 2.520 181 K HA 0.150 4.457 4.320 -0.021 0.000 0.205 181 K C 1.444 178.044 176.600 0.000 0.000 1.035 181 K CA -0.211 56.096 56.287 0.034 0.000 1.188 181 K CB 0.866 33.428 32.500 0.104 0.000 0.894 181 K HN 0.063 nan 8.250 nan 0.000 0.497 182 R N 0.372 120.862 120.500 -0.016 0.000 3.199 182 R HA 0.258 4.586 4.340 -0.021 0.000 0.158 182 R C 1.569 177.866 176.300 -0.006 0.000 1.302 182 R CA -0.179 55.922 56.100 0.001 0.000 1.139 182 R CB -0.069 30.244 30.300 0.023 0.000 1.304 182 R HN 0.178 nan 8.270 nan 0.000 0.483 183 L N 1.342 122.572 121.223 0.012 0.000 2.353 183 L HA 0.029 4.357 4.340 -0.021 0.000 0.220 183 L C 1.299 178.168 176.870 -0.001 0.000 1.133 183 L CA 1.208 56.073 54.840 0.041 0.000 0.798 183 L CB -0.521 41.620 42.059 0.137 0.000 0.922 183 L HN 0.817 nan 8.230 nan 0.000 0.445 184 G N 0.178 108.922 108.800 -0.094 0.000 2.225 184 G HA2 -0.315 3.633 3.960 -0.021 0.000 0.272 184 G HA3 -0.315 3.633 3.960 -0.021 0.000 0.272 184 G C 0.629 175.468 174.900 -0.100 0.000 0.996 184 G CA 0.363 45.366 45.100 -0.161 0.000 0.710 184 G HN 0.255 nan 8.290 nan 0.000 0.522 185 R N -0.188 120.311 120.500 -0.001 0.000 2.840 185 R HA 0.393 4.721 4.340 -0.021 0.000 0.282 185 R C 0.486 176.852 176.300 0.110 0.000 1.133 185 R CA 0.157 56.319 56.100 0.103 0.000 1.208 185 R CB -0.591 29.878 30.300 0.282 0.000 1.160 185 R HN 0.157 nan 8.270 nan 0.000 0.576 186 T N 1.939 116.584 114.554 0.152 0.000 2.837 186 T HA 0.464 4.802 4.350 -0.021 0.000 0.285 186 T C 0.264 175.066 174.700 0.170 0.000 0.984 186 T CA -0.279 61.914 62.100 0.155 0.000 1.049 186 T CB 0.679 69.623 68.868 0.126 0.000 0.947 186 T HN 0.213 nan 8.240 nan 0.000 0.472 187 M N 3.818 123.455 119.600 0.061 0.000 2.321 187 M HA 0.514 4.982 4.480 -0.021 0.000 0.315 187 M C -0.865 175.419 176.300 -0.027 0.000 1.052 187 M CA -0.609 54.630 55.300 -0.101 0.000 0.936 187 M CB 2.172 34.349 32.600 -0.705 0.000 1.639 187 M HN 0.387 nan 8.290 nan 0.000 0.433 188 I N 3.124 123.705 120.570 0.018 0.000 2.502 188 I HA 0.287 4.445 4.170 -0.021 0.000 0.276 188 I C -1.315 174.804 176.117 0.004 0.000 1.057 188 I CA -0.551 60.752 61.300 0.005 0.000 1.163 188 I CB 0.762 38.694 38.000 -0.115 0.000 1.288 188 I HN 0.620 nan 8.210 nan 0.000 0.479 189 Y N 5.749 126.059 120.300 0.017 0.000 2.310 189 Y HA 0.544 5.074 4.550 -0.033 0.000 0.326 189 Y C -0.380 175.518 175.900 -0.003 0.000 1.151 189 Y CA -0.240 57.881 58.100 0.036 0.000 1.195 189 Y CB 1.449 40.079 38.460 0.283 0.000 1.210 189 Y HN 0.167 nan 8.280 nan 0.000 0.483 190 V N 5.324 125.174 119.914 -0.108 0.000 2.483 190 V HA 0.504 4.612 4.120 -0.021 0.000 0.297 190 V C -0.332 175.721 176.094 -0.068 0.000 1.027 190 V CA -0.372 61.907 62.300 -0.036 0.000 0.855 190 V CB 1.698 33.430 31.823 -0.151 0.000 0.995 190 V HN 0.894 nan 8.190 nan 0.000 0.424 191 T N 2.307 116.895 114.554 0.057 0.000 2.816 191 T HA 0.489 4.826 4.350 -0.021 0.000 0.299 191 T C -0.240 174.440 174.700 -0.032 0.000 1.230 191 T CA -0.293 61.822 62.100 0.026 0.000 1.007 191 T CB 1.798 70.824 68.868 0.264 0.000 1.289 191 T HN 0.688 nan 8.240 nan 0.000 0.508 192 H N 0.070 119.212 119.070 0.122 0.000 3.058 192 H HA 0.312 4.846 4.556 -0.036 0.000 0.258 192 H C -0.003 175.360 175.328 0.059 0.000 1.015 192 H CA -0.118 55.994 56.048 0.108 0.000 1.210 192 H CB 0.527 30.339 29.762 0.083 0.000 1.481 192 H HN 0.508 nan 8.280 nan 0.000 0.492 193 D N 2.017 122.518 120.400 0.167 0.000 2.342 193 D HA -0.022 4.605 4.640 -0.021 0.000 0.260 193 D C 0.925 177.255 176.300 0.049 0.000 1.278 193 D CA 0.230 54.279 54.000 0.083 0.000 0.910 193 D CB 0.924 41.765 40.800 0.068 0.000 1.079 193 D HN 0.326 nan 8.370 nan 0.000 0.496 194 Q N 2.356 122.164 119.800 0.013 0.000 2.172 194 Q HA -0.065 4.263 4.340 -0.021 0.000 0.200 194 Q C 1.992 177.961 176.000 -0.052 0.000 0.964 194 Q CA 0.703 56.499 55.803 -0.012 0.000 0.855 194 Q CB 0.353 29.064 28.738 -0.044 0.000 0.918 194 Q HN 0.435 nan 8.270 nan 0.000 0.444 195 V N 1.407 121.283 119.914 -0.063 0.000 2.343 195 V HA -0.268 3.840 4.120 -0.021 0.000 0.247 195 V C 2.132 178.162 176.094 -0.107 0.000 1.051 195 V CA 1.915 64.161 62.300 -0.089 0.000 1.036 195 V CB -0.437 31.340 31.823 -0.078 0.000 0.654 195 V HN 0.370 nan 8.190 nan 0.000 0.451 196 E N -0.148 119.998 120.200 -0.090 0.000 2.038 196 E HA -0.247 4.091 4.350 -0.021 0.000 0.195 196 E C 2.327 178.795 176.600 -0.220 0.000 1.000 196 E CA 1.421 57.736 56.400 -0.141 0.000 0.803 196 E CB -0.324 29.331 29.700 -0.074 0.000 0.750 196 E HN 0.569 nan 8.360 nan 0.000 0.448 197 A N 1.140 123.873 122.820 -0.145 0.000 1.884 197 A HA -0.276 4.031 4.320 -0.021 0.000 0.219 197 A C 2.174 179.641 177.584 -0.195 0.000 1.197 197 A CA 2.277 54.224 52.037 -0.151 0.000 0.637 197 A CB -0.596 18.387 19.000 -0.028 0.000 0.827 197 A HN 0.264 nan 8.150 nan 0.000 0.450 198 M N -0.566 118.941 119.600 -0.154 0.000 2.159 198 M HA -0.104 4.363 4.480 -0.021 0.000 0.263 198 M C 2.098 178.278 176.300 -0.200 0.000 1.063 198 M CA 2.067 57.271 55.300 -0.161 0.000 1.110 198 M CB -1.971 30.534 32.600 -0.158 0.000 1.374 198 M HN 0.476 nan 8.290 nan 0.000 0.411 199 T N 0.873 115.293 114.554 -0.223 0.000 2.942 199 T HA 0.078 4.416 4.350 -0.021 0.000 0.265 199 T C 2.061 176.558 174.700 -0.339 0.000 1.062 199 T CA 0.846 62.806 62.100 -0.234 0.000 1.139 199 T CB 0.040 68.790 68.868 -0.198 0.000 0.883 199 T HN 0.291 nan 8.240 nan 0.000 0.468 200 L N 0.234 121.152 121.223 -0.508 0.000 2.286 200 L HA 0.398 4.726 4.340 -0.021 0.000 0.203 200 L C 1.512 177.737 176.870 -1.076 0.000 1.068 200 L CA -0.224 54.082 54.840 -0.891 0.000 0.811 200 L CB -0.473 40.837 42.059 -1.248 0.000 0.989 200 L HN 0.095 nan 8.230 nan 0.000 0.467 201 A N 0.419 122.793 122.820 -0.745 0.000 2.540 201 A HA -0.022 4.286 4.320 -0.021 0.000 0.239 201 A C -0.110 177.317 177.584 -0.262 0.000 1.061 201 A CA 0.314 52.081 52.037 -0.449 0.000 0.758 201 A CB -0.053 18.819 19.000 -0.214 0.000 0.991 201 A HN 0.230 nan 8.150 nan 0.000 0.502 202 D N 0.630 120.958 120.400 -0.120 0.000 2.772 202 D HA 0.300 4.928 4.640 -0.021 0.000 0.272 202 D C -0.429 175.889 176.300 0.030 0.000 1.314 202 D CA 0.466 54.457 54.000 -0.015 0.000 0.835 202 D CB -0.253 40.587 40.800 0.066 0.000 1.080 202 D HN 0.653 nan 8.370 nan 0.000 0.482 203 K N 0.426 120.832 120.400 0.010 0.000 3.183 203 K HA 0.017 4.324 4.320 -0.021 0.000 0.455 203 K C -1.952 174.669 176.600 0.034 0.000 1.290 203 K CA -0.292 56.009 56.287 0.023 0.000 1.021 203 K CB -0.326 32.192 32.500 0.030 0.000 1.317 203 K HN -0.046 nan 8.250 nan 0.000 0.436 204 I N 4.352 124.931 120.570 0.015 0.000 2.474 204 I HA 0.427 4.585 4.170 -0.021 0.000 0.294 204 I C -0.223 175.870 176.117 -0.041 0.000 1.005 204 I CA -1.327 59.981 61.300 0.014 0.000 1.113 204 I CB 2.042 40.053 38.000 0.019 0.000 1.289 204 I HN 0.208 nan 8.210 nan 0.000 0.436 205 V N 6.791 126.633 119.914 -0.120 0.000 2.384 205 V HA 0.322 4.430 4.120 -0.021 0.000 0.287 205 V C -0.056 175.891 176.094 -0.246 0.000 1.020 205 V CA -0.701 61.422 62.300 -0.295 0.000 0.850 205 V CB 1.720 33.088 31.823 -0.759 0.000 0.987 205 V HN 0.385 nan 8.190 nan 0.000 0.436 206 V N 6.711 126.532 119.914 -0.156 0.000 2.350 206 V HA 0.426 4.534 4.120 -0.021 0.000 0.276 206 V C -0.092 175.932 176.094 -0.116 0.000 1.028 206 V CA -0.402 61.827 62.300 -0.119 0.000 0.860 206 V CB 1.240 33.029 31.823 -0.057 0.000 0.990 206 V HN 0.560 nan 8.190 nan 0.000 0.453 207 L N 4.113 125.252 121.223 -0.139 0.000 2.387 207 L HA 0.736 5.063 4.340 -0.021 0.000 0.266 207 L C -0.216 176.589 176.870 -0.108 0.000 1.059 207 L CA 0.028 54.801 54.840 -0.112 0.000 0.801 207 L CB 1.439 43.451 42.059 -0.079 0.000 1.223 207 L HN 0.792 nan 8.230 nan 0.000 0.456 208 D N 0.838 121.133 120.400 -0.174 0.000 2.688 208 D HA 0.488 5.115 4.640 -0.021 0.000 0.210 208 D C -0.579 175.555 176.300 -0.277 0.000 1.333 208 D CA 0.049 53.841 54.000 -0.347 0.000 0.920 208 D CB 1.141 41.411 40.800 -0.884 0.000 1.554 208 D HN 0.869 nan 8.370 nan 0.000 0.579 209 A N 3.023 125.723 122.820 -0.200 0.000 2.261 209 A HA 0.184 4.492 4.320 -0.021 0.000 0.282 209 A C 1.774 179.288 177.584 -0.116 0.000 1.403 209 A CA 2.160 54.113 52.037 -0.140 0.000 0.753 209 A CB -1.955 16.947 19.000 -0.164 0.000 1.125 209 A HN 2.065 nan 8.150 nan 0.000 0.358 210 G N 0.037 108.785 108.800 -0.087 0.000 2.779 210 G HA2 -0.382 3.566 3.960 -0.021 0.000 0.230 210 G HA3 -0.382 3.566 3.960 -0.021 0.000 0.230 210 G C 0.475 175.324 174.900 -0.085 0.000 1.243 210 G CA 1.350 46.404 45.100 -0.076 0.000 0.769 210 G HN 2.236 nan 8.290 nan 0.000 0.516 211 R N 0.395 120.831 120.500 -0.107 0.000 2.615 211 R HA 0.631 4.959 4.340 -0.021 0.000 0.270 211 R C -0.261 175.976 176.300 -0.105 0.000 1.081 211 R CA -0.484 55.555 56.100 -0.101 0.000 1.154 211 R CB 1.160 31.395 30.300 -0.108 0.000 1.063 211 R HN 0.203 nan 8.270 nan 0.000 0.519 212 V N 2.412 122.274 119.914 -0.087 0.000 2.432 212 V HA 0.203 4.310 4.120 -0.021 0.000 0.271 212 V C 1.058 177.118 176.094 -0.056 0.000 1.046 212 V CA 0.405 62.653 62.300 -0.088 0.000 0.945 212 V CB 0.872 32.641 31.823 -0.091 0.000 0.992 212 V HN 1.047 nan 8.190 nan 0.000 0.471 213 A N 4.366 127.172 122.820 -0.023 0.000 1.878 213 A HA 0.140 4.447 4.320 -0.021 0.000 0.213 213 A C 0.838 178.457 177.584 0.059 0.000 1.192 213 A CA 0.825 52.897 52.037 0.059 0.000 0.619 213 A CB 0.137 19.287 19.000 0.251 0.000 0.837 213 A HN 0.747 nan 8.150 nan 0.000 0.446 214 Q N -1.767 118.049 119.800 0.027 0.000 2.666 214 Q HA 0.496 4.824 4.340 -0.021 0.000 0.276 214 Q C -2.400 173.594 176.000 -0.010 0.000 0.952 214 Q CA -0.482 55.337 55.803 0.027 0.000 0.850 214 Q CB 1.996 30.773 28.738 0.066 0.000 1.512 214 Q HN 0.158 nan 8.270 nan 0.000 0.395 215 V N 1.343 121.253 119.914 -0.007 0.000 2.638 215 V HA 0.988 5.096 4.120 -0.021 0.000 0.306 215 V C 0.055 176.155 176.094 0.009 0.000 1.052 215 V CA 0.119 62.404 62.300 -0.025 0.000 0.885 215 V CB 1.514 33.308 31.823 -0.049 0.000 0.999 215 V HN 0.899 nan 8.190 nan 0.000 0.424 216 G N 3.163 111.973 108.800 0.017 0.000 2.495 216 G HA2 0.439 4.386 3.960 -0.021 0.000 0.294 216 G HA3 0.439 4.386 3.960 -0.021 0.000 0.294 216 G C -1.526 173.399 174.900 0.040 0.000 1.397 216 G CA -0.952 44.173 45.100 0.041 0.000 0.790 216 G HN 0.526 nan 8.290 nan 0.000 0.486 217 K N 0.500 120.933 120.400 0.054 0.000 2.180 217 K HA 0.257 4.565 4.320 -0.021 0.000 0.251 217 K C -1.568 175.059 176.600 0.045 0.000 1.014 217 K CA -1.310 55.002 56.287 0.042 0.000 0.913 217 K CB 1.230 33.760 32.500 0.051 0.000 1.008 217 K HN 0.047 nan 8.250 nan 0.000 0.490 218 P HA -0.221 nan 4.420 nan 0.000 0.213 218 P C 1.090 178.404 177.300 0.022 0.000 1.176 218 P CA 1.251 64.347 63.100 -0.007 0.000 0.919 218 P CB 0.153 31.816 31.700 -0.062 0.000 0.791 219 L N -0.598 120.643 121.223 0.029 0.000 2.275 219 L HA -0.115 4.213 4.340 -0.021 0.000 0.215 219 L C 2.075 179.069 176.870 0.206 0.000 1.119 219 L CA 1.745 56.626 54.840 0.067 0.000 0.790 219 L CB -1.801 40.335 42.059 0.129 0.000 0.919 219 L HN 0.152 nan 8.230 nan 0.000 0.443 220 E N -0.434 119.898 120.200 0.220 0.000 2.152 220 E HA -0.140 4.197 4.350 -0.021 0.000 0.192 220 E C 2.366 179.129 176.600 0.272 0.000 0.983 220 E CA 0.567 57.158 56.400 0.317 0.000 0.818 220 E CB 0.026 29.868 29.700 0.236 0.000 0.758 220 E HN 0.410 nan 8.360 nan 0.000 0.467 221 L N -0.075 121.255 121.223 0.178 0.000 2.072 221 L HA -0.145 4.183 4.340 -0.021 0.000 0.205 221 L C 2.450 179.399 176.870 0.132 0.000 1.079 221 L CA 0.898 55.826 54.840 0.146 0.000 0.752 221 L CB -0.334 41.788 42.059 0.105 0.000 0.906 221 L HN 0.190 nan 8.230 nan 0.000 0.436 222 Y N 0.296 120.571 120.300 -0.041 0.000 2.089 222 Y HA -0.283 4.253 4.550 -0.023 0.000 0.282 222 Y C 2.855 178.698 175.900 -0.095 0.000 1.139 222 Y CA 1.825 59.844 58.100 -0.135 0.000 1.123 222 Y CB -0.243 38.040 38.460 -0.294 0.000 0.980 222 Y HN 0.175 nan 8.280 nan 0.000 0.493 223 H N -2.112 116.943 119.070 -0.025 0.000 2.470 223 H HA 0.011 4.558 4.556 -0.015 0.000 0.289 223 H C -0.058 174.911 175.328 -0.599 0.000 1.033 223 H CA 1.212 57.025 56.048 -0.393 0.000 1.331 223 H CB -0.124 29.240 29.762 -0.663 0.000 1.414 223 H HN 0.365 nan 8.280 nan 0.000 0.545 224 Y N 0.780 121.254 120.300 0.291 0.000 2.517 224 Y HA 0.259 4.799 4.550 -0.018 0.000 0.330 224 Y C -2.244 173.778 175.900 0.204 0.000 0.917 224 Y CA -3.118 55.118 58.100 0.226 0.000 1.131 224 Y CB 0.437 38.994 38.460 0.161 0.000 1.175 224 Y HN 0.013 nan 8.280 nan 0.000 0.620 225 P HA 0.004 nan 4.420 nan 0.000 0.264 225 P C 0.637 178.125 177.300 0.313 0.000 1.193 225 P CA 0.504 63.754 63.100 0.249 0.000 0.763 225 P CB 1.728 33.544 31.700 0.192 0.000 0.810 226 A N 3.158 126.123 122.820 0.243 0.000 2.119 226 A HA -0.021 4.286 4.320 -0.021 0.000 0.217 226 A C 0.626 178.373 177.584 0.272 0.000 1.153 226 A CA 1.262 53.435 52.037 0.226 0.000 0.692 226 A CB -0.572 18.523 19.000 0.157 0.000 0.799 226 A HN 0.712 nan 8.150 nan 0.000 0.458 227 D N -4.282 116.295 120.400 0.294 0.000 2.643 227 D HA 0.250 4.877 4.640 -0.021 0.000 0.283 227 D C 0.521 176.845 176.300 0.040 0.000 1.242 227 D CA -0.738 53.432 54.000 0.284 0.000 0.863 227 D CB 0.318 41.224 40.800 0.177 0.000 1.382 227 D HN -0.130 nan 8.370 nan 0.000 0.444 228 R N -0.763 119.538 120.500 -0.331 0.000 2.083 228 R HA -0.133 4.195 4.340 -0.021 0.000 0.237 228 R C 1.894 177.960 176.300 -0.389 0.000 1.137 228 R CA 1.510 57.063 56.100 -0.912 0.000 0.951 228 R CB -0.517 29.309 30.300 -0.791 0.000 0.851 228 R HN 0.463 nan 8.270 nan 0.000 0.434 229 F N 0.997 120.803 119.950 -0.240 0.000 2.043 229 F HA -0.252 4.265 4.527 -0.017 0.000 0.297 229 F C 1.992 177.791 175.800 -0.001 0.000 1.121 229 F CA 1.863 59.797 58.000 -0.109 0.000 1.199 229 F CB -0.779 38.172 39.000 -0.081 0.000 0.968 229 F HN -0.184 nan 8.300 nan 0.000 0.478 230 V N 0.986 120.706 119.914 -0.322 0.000 2.332 230 V HA -0.329 3.778 4.120 -0.021 0.000 0.248 230 V C 2.817 178.802 176.094 -0.183 0.000 1.055 230 V CA 1.857 63.965 62.300 -0.321 0.000 1.038 230 V CB -1.852 29.961 31.823 -0.017 0.000 0.651 230 V HN 0.572 nan 8.190 nan 0.000 0.450 231 A N 0.636 123.397 122.820 -0.099 0.000 1.908 231 A HA -0.131 4.177 4.320 -0.021 0.000 0.218 231 A C 2.348 179.895 177.584 -0.061 0.000 1.181 231 A CA 2.046 54.050 52.037 -0.055 0.000 0.627 231 A CB -1.112 17.902 19.000 0.024 0.000 0.818 231 A HN 0.566 nan 8.150 nan 0.000 0.445 232 G N -2.812 105.992 108.800 0.006 0.000 2.650 232 G HA2 0.054 4.001 3.960 -0.021 0.000 0.214 232 G HA3 0.054 4.001 3.960 -0.021 0.000 0.214 232 G C 1.227 176.074 174.900 -0.088 0.000 1.136 232 G CA 0.805 45.944 45.100 0.067 0.000 0.789 232 G HN 0.460 nan 8.290 nan 0.000 0.536 233 F N 0.168 119.920 119.950 -0.331 0.000 2.317 233 F HA 0.447 4.972 4.527 -0.003 0.000 0.290 233 F C 0.721 176.413 175.800 -0.180 0.000 1.075 233 F CA -0.438 57.374 58.000 -0.313 0.000 1.380 233 F CB 0.383 39.041 39.000 -0.570 0.000 1.093 233 F HN -0.158 nan 8.300 nan 0.000 0.524 234 I N 1.052 121.616 120.570 -0.009 0.000 2.371 234 I HA 0.473 4.631 4.170 -0.021 0.000 0.290 234 I C 0.199 176.275 176.117 -0.068 0.000 1.028 234 I CA 0.166 61.464 61.300 -0.003 0.000 1.345 234 I CB 0.631 38.677 38.000 0.077 0.000 1.407 234 I HN 0.310 nan 8.210 nan 0.000 0.501 235 G N 3.769 112.531 108.800 -0.063 0.000 3.226 235 G HA2 -0.011 3.937 3.960 -0.021 0.000 0.685 235 G HA3 -0.011 3.937 3.960 -0.021 0.000 0.685 235 G C 0.239 175.061 174.900 -0.130 0.000 1.207 235 G CA -0.336 44.738 45.100 -0.044 0.000 0.877 235 G HN 0.837 nan 8.290 nan 0.000 0.585 236 S N 2.739 118.374 115.700 -0.109 0.000 2.298 236 S HA 0.054 4.512 4.470 -0.021 0.000 0.261 236 S C -1.260 173.259 174.600 -0.134 0.000 1.347 236 S CA 1.145 59.270 58.200 -0.124 0.000 2.316 236 S CB -1.078 62.062 63.200 -0.099 0.000 0.678 236 S HN 0.848 nan 8.310 nan 0.000 0.358 237 P HA 0.145 nan 4.420 nan 0.000 0.254 237 P C -0.108 177.102 177.300 -0.151 0.000 1.186 237 P CA 0.205 63.232 63.100 -0.122 0.000 0.868 237 P CB -0.386 31.244 31.700 -0.117 0.000 0.856 238 K N 3.853 124.166 120.400 -0.145 0.000 2.616 238 K HA -0.146 4.162 4.320 -0.021 0.000 0.276 238 K C 0.459 176.929 176.600 -0.217 0.000 0.979 238 K CA 0.195 56.389 56.287 -0.155 0.000 1.055 238 K CB 0.195 32.644 32.500 -0.085 0.000 0.826 238 K HN 0.412 nan 8.250 nan 0.000 0.490 239 M N 3.979 123.395 119.600 -0.308 0.000 2.239 239 M HA -0.025 4.443 4.480 -0.021 0.000 0.348 239 M C -0.273 175.625 176.300 -0.671 0.000 1.239 239 M CA 0.068 55.059 55.300 -0.515 0.000 1.114 239 M CB 0.378 32.565 32.600 -0.688 0.000 1.641 239 M HN 0.515 nan 8.290 nan 0.000 0.453 240 N N 4.042 122.444 118.700 -0.496 0.000 2.518 240 N HA 0.231 4.959 4.740 -0.021 0.000 0.266 240 N C -1.652 173.540 175.510 -0.531 0.000 1.196 240 N CA 0.554 53.392 53.050 -0.353 0.000 0.947 240 N CB 0.490 38.873 38.487 -0.172 0.000 1.098 240 N HN 0.431 nan 8.380 nan 0.000 0.450 241 F N 1.841 121.792 119.950 0.002 0.000 2.499 241 F HA 0.392 4.906 4.527 -0.022 0.000 0.333 241 F C -0.415 175.405 175.800 0.034 0.000 1.138 241 F CA -0.756 57.262 58.000 0.031 0.000 0.945 241 F CB 1.079 40.081 39.000 0.003 0.000 1.181 241 F HN 0.093 nan 8.300 nan 0.000 0.435 242 L N 5.484 126.840 121.223 0.221 0.000 2.334 242 L HA 0.659 4.987 4.340 -0.021 0.000 0.276 242 L C -2.484 174.465 176.870 0.132 0.000 1.014 242 L CA -2.048 52.873 54.840 0.134 0.000 0.815 242 L CB 1.394 43.501 42.059 0.080 0.000 1.268 242 L HN 0.285 nan 8.230 nan 0.000 0.428 243 P HA 0.423 nan 4.420 nan 0.000 0.286 243 P C -1.084 176.245 177.300 0.047 0.000 1.269 243 P CA -0.386 62.756 63.100 0.070 0.000 0.787 243 P CB 1.353 33.082 31.700 0.048 0.000 0.920 244 V N 0.497 120.436 119.914 0.043 0.000 3.156 244 V HA 0.702 4.810 4.120 -0.021 0.000 0.310 244 V C -1.030 175.067 176.094 0.004 0.000 1.234 244 V CA -1.115 61.194 62.300 0.015 0.000 1.065 244 V CB 2.412 34.239 31.823 0.006 0.000 1.088 244 V HN 0.230 nan 8.190 nan 0.000 0.451 245 K N 0.389 120.777 120.400 -0.020 0.000 2.427 245 K HA 0.709 5.017 4.320 -0.021 0.000 0.252 245 K C -1.522 175.048 176.600 -0.051 0.000 0.931 245 K CA -0.793 55.479 56.287 -0.025 0.000 0.793 245 K CB 2.563 35.049 32.500 -0.024 0.000 1.211 245 K HN 0.602 nan 8.250 nan 0.000 0.426 246 V N 3.072 122.961 119.914 -0.040 0.000 2.439 246 V HA -0.004 4.104 4.120 -0.021 0.000 0.271 246 V C 1.320 177.375 176.094 -0.065 0.000 1.040 246 V CA 0.289 62.554 62.300 -0.058 0.000 1.002 246 V CB 0.528 32.336 31.823 -0.024 0.000 1.000 246 V HN 1.056 nan 8.190 nan 0.000 0.477 247 T N 1.620 116.104 114.554 -0.118 0.000 3.039 247 T HA 0.485 4.823 4.350 -0.021 0.000 0.250 247 T C 0.563 175.223 174.700 -0.067 0.000 1.052 247 T CA 0.552 62.592 62.100 -0.101 0.000 1.125 247 T CB 0.475 69.257 68.868 -0.143 0.000 0.908 247 T HN 0.859 nan 8.240 nan 0.000 0.473 248 A N 0.401 123.161 122.820 -0.100 0.000 2.556 248 A HA 0.720 5.028 4.320 -0.021 0.000 0.294 248 A C -0.856 176.851 177.584 0.205 0.000 1.091 248 A CA -0.733 51.358 52.037 0.091 0.000 0.704 248 A CB 1.771 20.946 19.000 0.291 0.000 1.300 248 A HN 0.164 nan 8.150 nan 0.000 0.406 249 T N 0.800 115.509 114.554 0.259 0.000 2.928 249 T HA 0.695 5.032 4.350 -0.021 0.000 0.296 249 T C 0.064 174.868 174.700 0.173 0.000 1.000 249 T CA 0.360 62.590 62.100 0.217 0.000 0.989 249 T CB 1.486 70.421 68.868 0.112 0.000 1.005 249 T HN 1.394 nan 8.240 nan 0.000 0.442 250 A N 2.419 125.328 122.820 0.148 0.000 2.637 250 A HA 0.831 5.139 4.320 -0.021 0.000 0.258 250 A C 1.148 178.746 177.584 0.023 0.000 1.250 250 A CA -0.702 51.349 52.037 0.023 0.000 0.931 250 A CB 0.314 19.260 19.000 -0.090 0.000 1.488 250 A HN 0.814 nan 8.150 nan 0.000 0.464 251 I N -0.479 120.085 120.570 -0.010 0.000 2.406 251 I HA -0.025 4.133 4.170 -0.021 0.000 0.249 251 I C 0.012 176.131 176.117 0.004 0.000 1.122 251 I CA 1.195 62.493 61.300 -0.004 0.000 1.431 251 I CB 0.076 38.065 38.000 -0.018 0.000 1.087 251 I HN 0.489 nan 8.210 nan 0.000 0.424 252 D N -0.340 120.060 120.400 0.000 0.000 2.865 252 D HA 0.173 4.801 4.640 -0.021 0.000 0.347 252 D C 0.547 176.868 176.300 0.034 0.000 1.498 252 D CA 0.048 54.055 54.000 0.012 0.000 0.787 252 D CB 1.109 41.906 40.800 -0.004 0.000 1.190 252 D HN 0.324 nan 8.370 nan 0.000 0.445 253 Q N -0.298 119.548 119.800 0.076 0.000 2.175 253 Q HA 0.354 4.682 4.340 -0.021 0.000 0.177 253 Q C -0.447 175.710 176.000 0.262 0.000 0.636 253 Q CA -0.209 55.703 55.803 0.183 0.000 0.657 253 Q CB 1.961 30.787 28.738 0.148 0.000 1.760 253 Q HN -0.058 nan 8.270 nan 0.000 0.417 254 V N 1.940 122.102 119.914 0.413 0.000 3.136 254 V HA -0.159 3.949 4.120 -0.021 0.000 0.448 254 V C -0.785 175.361 176.094 0.088 0.000 0.682 254 V CA 0.176 62.617 62.300 0.235 0.000 1.979 254 V CB -0.950 30.934 31.823 0.102 0.000 2.455 254 V HN 0.579 nan 8.190 nan 0.000 0.492 255 Q N 3.903 123.526 119.800 -0.294 0.000 2.241 255 Q HA 0.763 5.091 4.340 -0.021 0.000 0.254 255 Q C -0.302 175.425 176.000 -0.455 0.000 0.917 255 Q CA -0.370 54.892 55.803 -0.901 0.000 0.919 255 Q CB 2.139 29.526 28.738 -2.251 0.000 1.237 255 Q HN 1.307 nan 8.270 nan 0.000 0.434 256 V N 0.412 120.112 119.914 -0.356 0.000 2.960 256 V HA 0.611 4.718 4.120 -0.021 0.000 0.315 256 V C -0.914 175.067 176.094 -0.188 0.000 1.087 256 V CA -0.987 61.191 62.300 -0.202 0.000 0.982 256 V CB 1.791 33.544 31.823 -0.115 0.000 1.039 256 V HN 0.936 nan 8.190 nan 0.000 0.437 257 E N 2.623 122.750 120.200 -0.123 0.000 2.129 257 E HA 0.499 4.837 4.350 -0.021 0.000 0.268 257 E C -1.006 175.559 176.600 -0.058 0.000 0.900 257 E CA -0.750 55.592 56.400 -0.097 0.000 0.755 257 E CB 1.473 31.125 29.700 -0.081 0.000 1.117 257 E HN 0.792 nan 8.360 nan 0.000 0.410 258 L N 6.703 127.895 121.223 -0.053 0.000 2.453 258 L HA 0.162 4.490 4.340 -0.021 0.000 0.272 258 L C -1.201 175.657 176.870 -0.020 0.000 1.182 258 L CA -1.332 53.491 54.840 -0.028 0.000 0.858 258 L CB 0.460 42.503 42.059 -0.027 0.000 1.120 258 L HN 0.560 nan 8.230 nan 0.000 0.474 259 P HA -0.126 nan 4.420 nan 0.000 0.236 259 P C 0.489 177.787 177.300 -0.004 0.000 1.172 259 P CA 0.775 63.873 63.100 -0.003 0.000 0.759 259 P CB 0.230 31.934 31.700 0.007 0.000 0.843 260 M N -0.119 119.476 119.600 -0.008 0.000 2.198 260 M HA 0.026 4.493 4.480 -0.021 0.000 0.292 260 M C -1.037 175.257 176.300 -0.009 0.000 1.150 260 M CA -0.982 54.313 55.300 -0.008 0.000 1.168 260 M CB -0.770 31.823 32.600 -0.012 0.000 1.388 260 M HN -0.254 nan 8.290 nan 0.000 0.447 261 P HA -0.155 nan 4.420 nan 0.000 0.215 261 P C 0.755 178.049 177.300 -0.010 0.000 1.153 261 P CA 1.331 64.427 63.100 -0.007 0.000 0.853 261 P CB -0.205 31.492 31.700 -0.006 0.000 0.788 262 N N -0.236 118.456 118.700 -0.012 0.000 2.494 262 N HA -0.104 4.623 4.740 -0.021 0.000 0.182 262 N C 0.065 175.564 175.510 -0.018 0.000 1.076 262 N CA 0.402 53.443 53.050 -0.014 0.000 0.908 262 N CB -0.677 37.800 38.487 -0.016 0.000 0.967 262 N HN -0.050 nan 8.380 nan 0.000 0.449 263 R N 0.459 120.947 120.500 -0.020 0.000 3.188 263 R HA -0.196 4.132 4.340 -0.021 0.000 0.247 263 R C -0.437 175.841 176.300 -0.037 0.000 0.918 263 R CA 0.453 56.536 56.100 -0.027 0.000 0.629 263 R CB -2.146 28.139 30.300 -0.025 0.000 1.087 263 R HN 0.596 nan 8.270 nan 0.000 0.462 264 Q N 1.347 121.124 119.800 -0.038 0.000 2.352 264 Q HA 0.116 4.444 4.340 -0.021 0.000 0.260 264 Q C -0.352 175.604 176.000 -0.075 0.000 0.976 264 Q CA 0.094 55.869 55.803 -0.047 0.000 0.881 264 Q CB 0.735 29.450 28.738 -0.038 0.000 1.235 264 Q HN 0.338 nan 8.270 nan 0.000 0.419 265 Q N 1.492 121.233 119.800 -0.098 0.000 2.345 265 Q HA 0.713 5.041 4.340 -0.021 0.000 0.268 265 Q C -1.557 174.326 176.000 -0.195 0.000 1.054 265 Q CA -0.812 54.887 55.803 -0.175 0.000 0.835 265 Q CB 2.743 31.351 28.738 -0.217 0.000 1.339 265 Q HN 0.469 nan 8.270 nan 0.000 0.447 266 V N 1.292 121.042 119.914 -0.274 0.000 3.012 266 V HA 0.485 4.593 4.120 -0.021 0.000 0.307 266 V C -2.069 173.845 176.094 -0.300 0.000 1.166 266 V CA -0.663 61.513 62.300 -0.206 0.000 0.974 266 V CB 1.629 33.402 31.823 -0.083 0.000 1.040 266 V HN 0.801 nan 8.190 nan 0.000 0.428 267 W N 6.010 127.298 121.300 -0.019 0.000 2.331 267 W HA 0.677 5.324 4.660 -0.021 0.000 0.306 267 W C -0.245 176.256 176.519 -0.030 0.000 1.162 267 W CA -0.439 56.894 57.345 -0.021 0.000 1.232 267 W CB 1.196 30.646 29.460 -0.018 0.000 1.235 267 W HN 0.372 nan 8.180 nan 0.000 0.479 268 L N 5.795 127.124 121.223 0.177 0.000 2.295 268 L HA 0.360 4.688 4.340 -0.021 0.000 0.285 268 L C -1.950 174.971 176.870 0.084 0.000 1.035 268 L CA -2.180 52.706 54.840 0.076 0.000 0.806 268 L CB 1.395 43.462 42.059 0.013 0.000 1.214 268 L HN 0.110 nan 8.230 nan 0.000 0.426 269 P HA 0.102 nan 4.420 nan 0.000 0.235 269 P C -0.483 176.832 177.300 0.025 0.000 1.765 269 P CA 0.288 63.412 63.100 0.041 0.000 1.034 269 P CB 0.193 31.917 31.700 0.041 0.000 1.984 270 V N 0.795 120.725 119.914 0.028 0.000 2.919 270 V HA 0.133 4.240 4.120 -0.021 0.000 0.316 270 V C 1.868 177.972 176.094 0.016 0.000 1.077 270 V CA -0.481 61.823 62.300 0.007 0.000 0.977 270 V CB 2.112 33.926 31.823 -0.015 0.000 1.039 270 V HN 0.126 nan 8.190 nan 0.000 0.441 271 E N 2.270 122.473 120.200 0.005 0.000 2.132 271 E HA -0.325 4.013 4.350 -0.021 0.000 0.218 271 E C 1.652 178.261 176.600 0.016 0.000 1.058 271 E CA 2.826 59.230 56.400 0.007 0.000 0.882 271 E CB -0.150 29.553 29.700 0.005 0.000 0.774 271 E HN 1.012 nan 8.360 nan 0.000 0.467 272 S N -2.010 113.704 115.700 0.023 0.000 1.961 272 S HA -0.351 4.107 4.470 -0.021 0.000 0.239 272 S C 0.358 174.975 174.600 0.028 0.000 1.051 272 S CA 1.270 59.491 58.200 0.035 0.000 1.476 272 S CB -1.643 61.582 63.200 0.041 0.000 1.861 272 S HN 0.601 nan 8.310 nan 0.000 0.559 273 R N 1.652 122.164 120.500 0.020 0.000 2.522 273 R HA 0.222 4.550 4.340 -0.021 0.000 0.284 273 R C 0.374 176.687 176.300 0.022 0.000 1.032 273 R CA 1.164 57.275 56.100 0.019 0.000 1.049 273 R CB -0.248 30.061 30.300 0.014 0.000 0.956 273 R HN 0.454 nan 8.270 nan 0.000 0.422 274 D N 2.121 122.534 120.400 0.022 0.000 2.772 274 D HA -0.148 4.480 4.640 -0.021 0.000 0.233 274 D C -1.565 174.751 176.300 0.025 0.000 1.143 274 D CA 0.990 55.003 54.000 0.023 0.000 0.700 274 D CB -0.446 40.368 40.800 0.024 0.000 1.076 274 D HN 0.211 nan 8.370 nan 0.000 0.430 275 V N 1.852 121.782 119.914 0.026 0.000 2.325 275 V HA 0.330 4.437 4.120 -0.021 0.000 0.280 275 V C 0.299 176.410 176.094 0.028 0.000 1.016 275 V CA -0.856 61.461 62.300 0.027 0.000 0.818 275 V CB 1.595 33.435 31.823 0.029 0.000 1.019 275 V HN 0.083 nan 8.190 nan 0.000 0.434 276 Q N 2.657 122.471 119.800 0.024 0.000 2.261 276 Q HA 0.437 4.765 4.340 -0.021 0.000 0.252 276 Q C -0.127 175.884 176.000 0.019 0.000 0.915 276 Q CA -0.423 55.393 55.803 0.022 0.000 0.915 276 Q CB 2.353 31.102 28.738 0.018 0.000 1.204 276 Q HN 0.545 nan 8.270 nan 0.000 0.421 277 V N 1.414 121.340 119.914 0.020 0.000 2.694 277 V HA 0.187 4.294 4.120 -0.021 0.000 0.306 277 V C 1.485 177.583 176.094 0.007 0.000 1.054 277 V CA 1.483 63.791 62.300 0.014 0.000 1.161 277 V CB 0.323 32.158 31.823 0.021 0.000 0.916 277 V HN 1.110 nan 8.190 nan 0.000 0.490 278 G N 2.901 111.699 108.800 -0.002 0.000 2.199 278 G HA2 -0.114 3.834 3.960 -0.021 0.000 0.254 278 G HA3 -0.114 3.834 3.960 -0.021 0.000 0.254 278 G C 0.423 175.323 174.900 0.001 0.000 0.982 278 G CA 0.213 45.311 45.100 -0.003 0.000 0.632 278 G HN 1.574 nan 8.290 nan 0.000 0.529 279 A N 0.127 122.950 122.820 0.005 0.000 2.407 279 A HA 0.568 4.876 4.320 -0.021 0.000 0.248 279 A C 0.418 178.009 177.584 0.011 0.000 1.082 279 A CA -0.105 51.938 52.037 0.010 0.000 0.785 279 A CB 0.232 19.242 19.000 0.016 0.000 1.020 279 A HN 0.351 nan 8.150 nan 0.000 0.489 280 N N 2.099 120.809 118.700 0.016 0.000 2.408 280 N HA 0.374 5.101 4.740 -0.021 0.000 0.257 280 N C -0.584 174.946 175.510 0.035 0.000 1.064 280 N CA 0.358 53.420 53.050 0.020 0.000 0.952 280 N CB 0.931 39.428 38.487 0.018 0.000 1.093 280 N HN 0.600 nan 8.380 nan 0.000 0.490 281 M N -0.035 119.591 119.600 0.042 0.000 2.716 281 M HA 0.310 4.778 4.480 -0.021 0.000 0.307 281 M C 0.034 176.397 176.300 0.105 0.000 1.223 281 M CA -0.823 54.521 55.300 0.072 0.000 0.871 281 M CB 2.054 34.688 32.600 0.057 0.000 1.739 281 M HN 0.178 nan 8.290 nan 0.000 0.475 282 S N 1.561 117.370 115.700 0.181 0.000 2.437 282 S HA 0.641 5.099 4.470 -0.021 0.000 0.305 282 S C -1.187 173.631 174.600 0.364 0.000 1.109 282 S CA -0.740 57.627 58.200 0.278 0.000 1.099 282 S CB 0.588 63.970 63.200 0.304 0.000 1.004 282 S HN 0.610 nan 8.310 nan 0.000 0.475 283 L N 5.320 126.726 121.223 0.304 0.000 2.305 283 L HA 0.832 5.160 4.340 -0.021 0.000 0.284 283 L C 0.197 177.251 176.870 0.308 0.000 1.013 283 L CA -0.389 54.595 54.840 0.239 0.000 0.819 283 L CB 0.957 43.084 42.059 0.112 0.000 1.227 283 L HN 0.758 nan 8.230 nan 0.000 0.417 284 G N 4.793 113.792 108.800 0.333 0.000 2.388 284 G HA2 0.621 4.569 3.960 -0.021 0.000 0.330 284 G HA3 0.621 4.569 3.960 -0.021 0.000 0.330 284 G C -1.626 173.309 174.900 0.060 0.000 1.142 284 G CA -0.430 44.734 45.100 0.108 0.000 0.908 284 G HN 0.560 nan 8.290 nan 0.000 0.473 285 I N 0.460 120.976 120.570 -0.091 0.000 2.610 285 I HA 0.451 4.608 4.170 -0.021 0.000 0.289 285 I C -0.226 175.829 176.117 -0.104 0.000 1.163 285 I CA -0.875 60.425 61.300 -0.000 0.000 1.044 285 I CB 1.819 39.837 38.000 0.029 0.000 1.251 285 I HN 0.504 nan 8.210 nan 0.000 0.424 286 R N 7.673 128.121 120.500 -0.086 0.000 2.438 286 R HA 0.310 4.637 4.340 -0.021 0.000 0.287 286 R C -1.758 174.454 176.300 -0.147 0.000 1.077 286 R CA -1.257 54.704 56.100 -0.232 0.000 1.034 286 R CB 0.411 30.422 30.300 -0.482 0.000 0.993 286 R HN 0.427 nan 8.270 nan 0.000 0.459 287 P HA -0.240 nan 4.420 nan 0.000 0.218 287 P C 0.110 177.365 177.300 -0.075 0.000 1.152 287 P CA 1.526 64.573 63.100 -0.088 0.000 0.857 287 P CB 0.289 31.905 31.700 -0.141 0.000 0.787 288 E N -2.611 117.504 120.200 -0.141 0.000 2.358 288 E HA -0.108 4.229 4.350 -0.021 0.000 0.195 288 E C 1.545 178.218 176.600 0.121 0.000 1.010 288 E CA 0.796 57.151 56.400 -0.075 0.000 0.856 288 E CB -0.938 28.707 29.700 -0.092 0.000 0.795 288 E HN 0.545 nan 8.360 nan 0.000 0.504 289 H N -0.122 118.974 119.070 0.044 0.000 2.525 289 H HA 0.179 4.726 4.556 -0.015 0.000 0.275 289 H C 0.370 175.747 175.328 0.082 0.000 0.984 289 H CA -0.595 55.488 56.048 0.057 0.000 1.264 289 H CB 0.332 30.117 29.762 0.038 0.000 1.432 289 H HN 0.044 nan 8.280 nan 0.000 0.549 290 L N 1.956 123.329 121.223 0.251 0.000 2.499 290 L HA -0.024 4.304 4.340 -0.021 0.000 0.281 290 L C -0.136 176.903 176.870 0.281 0.000 1.234 290 L CA 0.284 55.271 54.840 0.244 0.000 0.839 290 L CB 0.540 42.811 42.059 0.353 0.000 1.104 290 L HN 0.134 nan 8.230 nan 0.000 0.500 291 L N 2.901 124.220 121.223 0.160 0.000 2.332 291 L HA 0.335 4.663 4.340 -0.021 0.000 0.269 291 L C -1.574 175.346 176.870 0.083 0.000 1.016 291 L CA -1.632 53.287 54.840 0.132 0.000 0.809 291 L CB 1.232 43.324 42.059 0.054 0.000 1.280 291 L HN 0.343 nan 8.230 nan 0.000 0.447 292 P HA -0.224 nan 4.420 nan 0.000 0.220 292 P C 0.988 178.241 177.300 -0.078 0.000 1.144 292 P CA 1.607 64.735 63.100 0.046 0.000 0.800 292 P CB 0.207 31.944 31.700 0.061 0.000 0.772 293 S N -1.704 113.953 115.700 -0.073 0.000 2.206 293 S HA -0.353 4.105 4.470 -0.021 0.000 0.241 293 S C 1.557 176.107 174.600 -0.083 0.000 1.163 293 S CA 1.585 59.724 58.200 -0.101 0.000 1.532 293 S CB -2.869 60.228 63.200 -0.173 0.000 1.946 293 S HN 0.296 nan 8.310 nan 0.000 0.590 294 D N 1.597 121.953 120.400 -0.073 0.000 2.182 294 D HA -0.049 4.578 4.640 -0.021 0.000 0.201 294 D C 1.861 178.139 176.300 -0.036 0.000 0.986 294 D CA 1.891 55.858 54.000 -0.056 0.000 0.847 294 D CB -0.249 40.528 40.800 -0.038 0.000 0.942 294 D HN 0.621 nan 8.370 nan 0.000 0.467 295 I N 0.598 121.153 120.570 -0.026 0.000 2.070 295 I HA 0.163 4.321 4.170 -0.021 0.000 0.224 295 I C 1.509 177.613 176.117 -0.022 0.000 1.049 295 I CA 1.500 62.790 61.300 -0.017 0.000 1.334 295 I CB -1.640 36.355 38.000 -0.009 0.000 1.095 295 I HN 0.267 nan 8.210 nan 0.000 0.391 296 A N -1.917 120.889 122.820 -0.023 0.000 2.645 296 A HA 0.403 4.711 4.320 -0.021 0.000 0.291 296 A C -0.894 176.677 177.584 -0.022 0.000 1.030 296 A CA -0.007 52.015 52.037 -0.024 0.000 0.566 296 A CB -0.089 18.901 19.000 -0.017 0.000 1.527 296 A HN 0.483 nan 8.150 nan 0.000 0.684 297 D N -2.196 118.193 120.400 -0.017 0.000 3.672 297 D HA -0.165 4.463 4.640 -0.021 0.000 0.258 297 D C 0.279 176.567 176.300 -0.020 0.000 1.876 297 D CA 1.199 55.191 54.000 -0.013 0.000 1.168 297 D CB -1.165 39.629 40.800 -0.010 0.000 0.839 297 D HN 1.539 nan 8.370 nan 0.000 1.037 298 V N 1.010 120.914 119.914 -0.018 0.000 2.621 298 V HA 0.014 4.121 4.120 -0.021 0.000 0.300 298 V C 0.897 176.973 176.094 -0.030 0.000 1.031 298 V CA 1.024 63.310 62.300 -0.023 0.000 1.210 298 V CB -0.771 31.039 31.823 -0.022 0.000 0.864 298 V HN 0.268 nan 8.190 nan 0.000 0.477 299 I N 5.417 125.966 120.570 -0.034 0.000 2.730 299 I HA 0.570 4.727 4.170 -0.021 0.000 0.298 299 I C -0.772 175.320 176.117 -0.041 0.000 1.089 299 I CA -0.818 60.455 61.300 -0.045 0.000 1.041 299 I CB 2.266 40.234 38.000 -0.053 0.000 1.235 299 I HN 0.411 nan 8.210 nan 0.000 0.423 300 L N 5.072 126.267 121.223 -0.047 0.000 2.381 300 L HA 0.533 4.860 4.340 -0.021 0.000 0.268 300 L C -0.568 176.279 176.870 -0.037 0.000 0.997 300 L CA -0.314 54.506 54.840 -0.034 0.000 0.818 300 L CB 1.889 43.934 42.059 -0.024 0.000 1.310 300 L HN 0.483 nan 8.230 nan 0.000 0.416 301 E N 0.557 120.745 120.200 -0.020 0.000 2.312 301 E HA 0.850 5.187 4.350 -0.021 0.000 0.267 301 E C -0.593 176.017 176.600 0.016 0.000 0.894 301 E CA -0.835 55.559 56.400 -0.010 0.000 0.773 301 E CB 2.767 32.454 29.700 -0.022 0.000 1.241 301 E HN 0.745 nan 8.360 nan 0.000 0.432 302 G N 0.989 109.816 108.800 0.044 0.000 2.561 302 G HA2 0.264 4.211 3.960 -0.021 0.000 0.310 302 G HA3 0.264 4.211 3.960 -0.021 0.000 0.310 302 G C -1.435 173.509 174.900 0.073 0.000 1.292 302 G CA -0.681 44.449 45.100 0.050 0.000 0.811 302 G HN 0.381 nan 8.290 nan 0.000 0.482 303 E N -0.207 120.028 120.200 0.059 0.000 2.151 303 E HA 0.457 4.794 4.350 -0.021 0.000 0.275 303 E C -0.296 176.335 176.600 0.052 0.000 0.936 303 E CA -0.610 55.825 56.400 0.059 0.000 0.777 303 E CB 2.425 32.149 29.700 0.039 0.000 1.108 303 E HN 0.226 nan 8.360 nan 0.000 0.401 304 V N 4.820 124.764 119.914 0.050 0.000 2.475 304 V HA -0.125 3.983 4.120 -0.021 0.000 0.292 304 V C 1.010 177.109 176.094 0.008 0.000 1.003 304 V CA 0.712 63.015 62.300 0.005 0.000 1.120 304 V CB 0.625 32.434 31.823 -0.023 0.000 0.937 304 V HN 0.741 nan 8.190 nan 0.000 0.476 305 Q N 3.807 123.619 119.800 0.019 0.000 2.387 305 Q HA 0.249 4.576 4.340 -0.021 0.000 0.212 305 Q C 0.063 176.043 176.000 -0.032 0.000 0.925 305 Q CA 0.780 56.590 55.803 0.011 0.000 0.901 305 Q CB 0.981 29.743 28.738 0.041 0.000 1.020 305 Q HN 0.617 nan 8.270 nan 0.000 0.545 306 V N 0.246 120.135 119.914 -0.042 0.000 3.007 306 V HA 0.547 4.655 4.120 -0.021 0.000 0.311 306 V C -0.790 175.241 176.094 -0.105 0.000 1.120 306 V CA -0.848 61.351 62.300 -0.167 0.000 0.980 306 V CB 2.729 34.230 31.823 -0.537 0.000 1.033 306 V HN -0.186 nan 8.190 nan 0.000 0.429 307 V N 2.412 122.258 119.914 -0.113 0.000 2.559 307 V HA 0.386 4.493 4.120 -0.021 0.000 0.289 307 V C -0.701 175.352 176.094 -0.070 0.000 1.036 307 V CA -0.549 61.709 62.300 -0.069 0.000 0.887 307 V CB 1.674 33.457 31.823 -0.066 0.000 1.022 307 V HN 0.978 nan 8.190 nan 0.000 0.442 308 E N 3.912 124.082 120.200 -0.050 0.000 2.134 308 E HA 0.456 4.794 4.350 -0.021 0.000 0.278 308 E C -0.813 175.766 176.600 -0.035 0.000 0.959 308 E CA -0.767 55.605 56.400 -0.047 0.000 0.783 308 E CB 1.577 31.253 29.700 -0.040 0.000 1.095 308 E HN 0.468 nan 8.360 nan 0.000 0.399 309 Q N 2.913 122.693 119.800 -0.034 0.000 2.296 309 Q HA 0.228 4.556 4.340 -0.021 0.000 0.257 309 Q C 0.345 176.329 176.000 -0.028 0.000 0.942 309 Q CA 0.043 55.829 55.803 -0.028 0.000 0.939 309 Q CB 1.258 29.982 28.738 -0.024 0.000 1.198 309 Q HN 0.642 nan 8.270 nan 0.000 0.429 310 L N 0.377 121.582 121.223 -0.029 0.000 2.906 310 L HA 0.242 4.570 4.340 -0.021 0.000 0.255 310 L C 1.217 178.071 176.870 -0.026 0.000 1.166 310 L CA 0.284 55.106 54.840 -0.029 0.000 0.977 310 L CB 0.224 42.262 42.059 -0.035 0.000 1.313 310 L HN 0.914 nan 8.230 nan 0.000 0.549 311 G N 2.148 110.935 108.800 -0.023 0.000 3.444 311 G HA2 -0.413 3.535 3.960 -0.021 0.000 0.222 311 G HA3 -0.413 3.535 3.960 -0.021 0.000 0.222 311 G C 1.008 175.896 174.900 -0.020 0.000 1.358 311 G CA 0.638 45.727 45.100 -0.019 0.000 0.880 311 G HN 0.493 nan 8.290 nan 0.000 0.555 312 N N 2.478 121.163 118.700 -0.025 0.000 2.395 312 N HA 0.125 4.853 4.740 -0.021 0.000 0.175 312 N C 0.810 176.300 175.510 -0.033 0.000 1.029 312 N CA 1.703 54.737 53.050 -0.027 0.000 0.897 312 N CB 0.079 38.547 38.487 -0.030 0.000 0.991 312 N HN 0.891 nan 8.380 nan 0.000 0.441 313 E N -0.961 119.215 120.200 -0.040 0.000 2.460 313 E HA 0.534 4.872 4.350 -0.021 0.000 0.277 313 E C -1.492 175.076 176.600 -0.054 0.000 1.010 313 E CA -0.967 55.401 56.400 -0.054 0.000 0.838 313 E CB 1.437 31.091 29.700 -0.075 0.000 1.448 313 E HN -0.146 nan 8.360 nan 0.000 0.462 314 T N 1.049 115.560 114.554 -0.071 0.000 2.881 314 T HA 0.303 4.640 4.350 -0.021 0.000 0.290 314 T C -1.101 173.545 174.700 -0.090 0.000 1.000 314 T CA -0.823 61.241 62.100 -0.061 0.000 0.978 314 T CB 1.439 70.284 68.868 -0.039 0.000 0.997 314 T HN 0.367 nan 8.240 nan 0.000 0.443 315 Q N 2.770 122.538 119.800 -0.053 0.000 2.325 315 Q HA 0.505 4.832 4.340 -0.021 0.000 0.262 315 Q C -0.707 175.315 176.000 0.038 0.000 0.968 315 Q CA -0.940 54.843 55.803 -0.034 0.000 0.877 315 Q CB 1.748 30.497 28.738 0.017 0.000 1.253 315 Q HN 0.449 nan 8.270 nan 0.000 0.448 316 I N 2.539 123.121 120.570 0.020 0.000 2.354 316 I HA 0.268 4.426 4.170 -0.021 0.000 0.292 316 I C 0.152 176.311 176.117 0.070 0.000 0.989 316 I CA -0.517 60.776 61.300 -0.012 0.000 1.188 316 I CB 0.897 38.739 38.000 -0.263 0.000 1.342 316 I HN 0.521 nan 8.210 nan 0.000 0.457 317 H N 6.720 125.741 119.070 -0.082 0.000 2.552 317 H HA 0.527 5.068 4.556 -0.025 0.000 0.311 317 H C -0.469 174.831 175.328 -0.046 0.000 1.071 317 H CA -0.454 55.568 56.048 -0.043 0.000 1.307 317 H CB 1.992 31.732 29.762 -0.037 0.000 1.416 317 H HN 0.414 nan 8.280 nan 0.000 0.464 318 I N 2.883 123.480 120.570 0.045 0.000 2.433 318 I HA 0.141 4.298 4.170 -0.021 0.000 0.292 318 I C 0.005 176.147 176.117 0.041 0.000 1.001 318 I CA -0.620 60.704 61.300 0.040 0.000 1.119 318 I CB 2.231 40.258 38.000 0.045 0.000 1.289 318 I HN 0.429 nan 8.210 nan 0.000 0.438 319 Q N 6.230 126.057 119.800 0.044 0.000 2.278 319 Q HA 0.594 4.921 4.340 -0.021 0.000 0.257 319 Q C -1.295 174.724 176.000 0.031 0.000 0.928 319 Q CA -0.451 55.374 55.803 0.037 0.000 0.932 319 Q CB 1.448 30.206 28.738 0.034 0.000 1.221 319 Q HN 0.582 nan 8.270 nan 0.000 0.434 320 I N 6.383 126.969 120.570 0.025 0.000 2.509 320 I HA 0.400 4.558 4.170 -0.021 0.000 0.293 320 I C -2.107 174.020 176.117 0.017 0.000 1.020 320 I CA -2.608 58.704 61.300 0.020 0.000 1.088 320 I CB 2.050 40.059 38.000 0.016 0.000 1.267 320 I HN 0.572 nan 8.210 nan 0.000 0.430 321 P HA 0.004 nan 4.420 nan 0.000 0.267 321 P C 0.427 177.733 177.300 0.010 0.000 1.205 321 P CA 0.472 63.579 63.100 0.011 0.000 0.765 321 P CB 1.162 32.867 31.700 0.008 0.000 0.828 322 S N 1.141 116.848 115.700 0.011 0.000 2.372 322 S HA -0.152 4.306 4.470 -0.021 0.000 0.257 322 S C 0.019 174.629 174.600 0.017 0.000 1.282 322 S CA 0.426 58.633 58.200 0.012 0.000 1.305 322 S CB -2.638 60.566 63.200 0.008 0.000 1.614 322 S HN 0.432 nan 8.310 nan 0.000 0.631 323 I N 2.525 123.107 120.570 0.020 0.000 2.354 323 I HA 0.458 4.616 4.170 -0.021 0.000 0.292 323 I C 1.698 177.832 176.117 0.028 0.000 0.989 323 I CA -1.133 60.184 61.300 0.027 0.000 1.188 323 I CB 1.215 39.233 38.000 0.029 0.000 1.342 323 I HN 0.106 nan 8.210 nan 0.000 0.457 324 R N 3.721 124.239 120.500 0.031 0.000 2.221 324 R HA -0.132 4.195 4.340 -0.021 0.000 0.215 324 R C 0.374 176.693 176.300 0.033 0.000 1.092 324 R CA 1.421 57.538 56.100 0.030 0.000 0.858 324 R CB -0.275 30.043 30.300 0.030 0.000 0.791 324 R HN 0.633 nan 8.270 nan 0.000 0.442 325 Q N 1.470 121.294 119.800 0.040 0.000 2.417 325 Q HA 0.084 4.411 4.340 -0.021 0.000 0.241 325 Q C -0.212 175.810 176.000 0.036 0.000 1.008 325 Q CA -0.448 55.380 55.803 0.042 0.000 0.901 325 Q CB 0.302 29.070 28.738 0.049 0.000 1.259 325 Q HN 0.248 nan 8.270 nan 0.000 0.489 326 N N 0.697 119.421 118.700 0.040 0.000 2.371 326 N HA 0.085 4.812 4.740 -0.021 0.000 0.243 326 N C -0.806 174.696 175.510 -0.014 0.000 1.287 326 N CA -0.094 52.975 53.050 0.031 0.000 0.911 326 N CB 0.403 38.936 38.487 0.076 0.000 1.142 326 N HN 0.314 nan 8.380 nan 0.000 0.451 327 L N 1.675 122.882 121.223 -0.026 0.000 2.265 327 L HA 0.267 4.595 4.340 -0.021 0.000 0.289 327 L C -0.677 176.128 176.870 -0.109 0.000 1.033 327 L CA -0.517 54.293 54.840 -0.050 0.000 0.814 327 L CB 1.201 43.252 42.059 -0.014 0.000 1.203 327 L HN 0.174 nan 8.230 nan 0.000 0.423 328 V N 5.596 125.398 119.914 -0.188 0.000 2.498 328 V HA 0.234 4.342 4.120 -0.021 0.000 0.279 328 V C -0.768 175.285 176.094 -0.067 0.000 1.048 328 V CA -0.412 61.715 62.300 -0.288 0.000 0.967 328 V CB 1.013 32.583 31.823 -0.421 0.000 0.988 328 V HN 0.638 nan 8.190 nan 0.000 0.473 329 Y N 5.680 125.877 120.300 -0.171 0.000 2.406 329 Y HA 0.668 5.209 4.550 -0.015 0.000 0.340 329 Y C -0.158 175.701 175.900 -0.069 0.000 0.975 329 Y CA -1.187 56.863 58.100 -0.083 0.000 1.056 329 Y CB 1.455 39.901 38.460 -0.022 0.000 1.210 329 Y HN 0.622 nan 8.280 nan 0.000 0.448 330 R N 4.809 124.951 120.500 -0.596 0.000 2.393 330 R HA 0.466 4.793 4.340 -0.021 0.000 0.310 330 R C -1.247 174.591 176.300 -0.771 0.000 0.968 330 R CA -0.958 54.829 56.100 -0.522 0.000 0.867 330 R CB 1.997 32.129 30.300 -0.280 0.000 1.124 330 R HN 0.756 nan 8.270 nan 0.000 0.450 331 Q N 2.117 121.609 119.800 -0.513 0.000 2.397 331 Q HA 0.227 4.555 4.340 -0.021 0.000 0.275 331 Q C -1.082 174.838 176.000 -0.133 0.000 1.090 331 Q CA -0.851 54.754 55.803 -0.331 0.000 0.809 331 Q CB 2.003 30.642 28.738 -0.165 0.000 1.362 331 Q HN 0.579 nan 8.270 nan 0.000 0.431 332 N N 3.063 121.721 118.700 -0.070 0.000 2.441 332 N HA -0.036 4.692 4.740 -0.021 0.000 0.251 332 N C -0.431 175.071 175.510 -0.014 0.000 1.242 332 N CA 0.978 54.007 53.050 -0.036 0.000 0.898 332 N CB 0.447 38.927 38.487 -0.013 0.000 1.100 332 N HN 0.872 nan 8.380 nan 0.000 0.443 333 D N -0.014 120.376 120.400 -0.016 0.000 4.160 333 D HA -0.240 4.388 4.640 -0.021 0.000 0.291 333 D C -0.978 175.319 176.300 -0.005 0.000 2.226 333 D CA 0.513 54.509 54.000 -0.007 0.000 1.157 333 D CB -0.117 40.687 40.800 0.006 0.000 1.020 333 D HN 0.180 nan 8.370 nan 0.000 1.219 334 V N 1.022 120.937 119.914 0.002 0.000 2.488 334 V HA 0.415 4.522 4.120 -0.021 0.000 0.277 334 V C 0.583 176.689 176.094 0.021 0.000 1.046 334 V CA -0.342 61.961 62.300 0.005 0.000 0.986 334 V CB 1.254 33.079 31.823 0.004 0.000 0.989 334 V HN 0.337 nan 8.190 nan 0.000 0.475 335 V N 6.532 126.461 119.914 0.026 0.000 2.531 335 V HA 0.405 4.513 4.120 -0.021 0.000 0.301 335 V C -0.210 175.911 176.094 0.046 0.000 1.034 335 V CA -0.511 61.822 62.300 0.055 0.000 0.865 335 V CB 2.010 33.883 31.823 0.084 0.000 0.995 335 V HN 0.666 nan 8.190 nan 0.000 0.424 336 L N 6.712 127.970 121.223 0.057 0.000 2.288 336 L HA 0.597 4.925 4.340 -0.021 0.000 0.283 336 L C -0.374 176.533 176.870 0.062 0.000 1.072 336 L CA -0.359 54.508 54.840 0.044 0.000 0.862 336 L CB 1.149 43.230 42.059 0.037 0.000 1.245 336 L HN 0.603 nan 8.230 nan 0.000 0.432 337 V N 0.019 119.958 119.914 0.043 0.000 2.962 337 V HA 0.633 4.740 4.120 -0.021 0.000 0.313 337 V C -0.570 175.534 176.094 0.016 0.000 1.099 337 V CA -0.816 61.516 62.300 0.053 0.000 0.971 337 V CB 2.416 34.269 31.823 0.049 0.000 1.028 337 V HN 0.585 nan 8.190 nan 0.000 0.430 338 E N 0.648 120.864 120.200 0.026 0.000 2.264 338 E HA 0.473 4.811 4.350 -0.021 0.000 0.260 338 E C -0.814 175.789 176.600 0.005 0.000 0.961 338 E CA -0.893 55.512 56.400 0.009 0.000 0.834 338 E CB 2.027 31.736 29.700 0.016 0.000 1.230 338 E HN 0.831 nan 8.360 nan 0.000 0.412 339 E N -0.277 119.920 120.200 -0.005 0.000 2.398 339 E HA 0.195 4.533 4.350 -0.021 0.000 0.263 339 E C 0.602 177.208 176.600 0.009 0.000 1.046 339 E CA 0.668 57.065 56.400 -0.005 0.000 0.908 339 E CB 0.632 30.324 29.700 -0.014 0.000 0.963 339 E HN 0.801 nan 8.360 nan 0.000 0.431 340 G N 1.511 110.320 108.800 0.015 0.000 2.267 340 G HA2 -0.352 3.595 3.960 -0.021 0.000 0.257 340 G HA3 -0.352 3.595 3.960 -0.021 0.000 0.257 340 G C 0.468 175.389 174.900 0.036 0.000 0.998 340 G CA 0.089 45.202 45.100 0.022 0.000 0.620 340 G HN 0.812 nan 8.290 nan 0.000 0.529 341 A N -0.092 122.757 122.820 0.048 0.000 2.406 341 A HA 0.635 4.943 4.320 -0.021 0.000 0.243 341 A C 0.789 178.434 177.584 0.103 0.000 1.082 341 A CA 1.396 53.478 52.037 0.075 0.000 0.786 341 A CB 0.379 19.438 19.000 0.098 0.000 1.029 341 A HN 1.397 nan 8.150 nan 0.000 0.495 342 T N 0.483 115.099 114.554 0.104 0.000 2.806 342 T HA 0.547 4.885 4.350 -0.021 0.000 0.290 342 T C -1.078 173.724 174.700 0.170 0.000 0.966 342 T CA -0.053 62.108 62.100 0.102 0.000 1.060 342 T CB -0.349 68.545 68.868 0.042 0.000 0.927 342 T HN 0.419 nan 8.240 nan 0.000 0.485 343 F N 3.190 123.125 119.950 -0.024 0.000 2.569 343 F HA 0.695 5.211 4.527 -0.018 0.000 0.312 343 F C -0.482 175.273 175.800 -0.075 0.000 1.109 343 F CA -0.722 57.251 58.000 -0.045 0.000 0.919 343 F CB 1.916 40.893 39.000 -0.038 0.000 1.211 343 F HN 0.766 nan 8.300 nan 0.000 0.446 344 A N 6.520 129.101 122.820 -0.398 0.000 2.355 344 A HA 0.873 5.181 4.320 -0.021 0.000 0.317 344 A C -1.165 176.225 177.584 -0.324 0.000 1.094 344 A CA -0.622 51.264 52.037 -0.253 0.000 0.764 344 A CB 0.963 19.833 19.000 -0.215 0.000 1.230 344 A HN 0.769 nan 8.150 nan 0.000 0.448 345 I N -0.530 119.916 120.570 -0.207 0.000 2.934 345 I HA 0.883 5.041 4.170 -0.021 0.000 0.306 345 I C 0.155 176.190 176.117 -0.135 0.000 1.110 345 I CA -1.118 60.035 61.300 -0.245 0.000 1.019 345 I CB 2.338 40.130 38.000 -0.346 0.000 1.227 345 I HN 0.633 nan 8.210 nan 0.000 0.434 346 G N 4.520 113.261 108.800 -0.098 0.000 2.332 346 G HA2 0.493 4.440 3.960 -0.021 0.000 0.310 346 G HA3 0.493 4.440 3.960 -0.021 0.000 0.310 346 G C -0.723 174.168 174.900 -0.014 0.000 1.123 346 G CA -0.547 44.525 45.100 -0.046 0.000 0.873 346 G HN 0.592 nan 8.290 nan 0.000 0.460 347 L N 5.602 126.816 121.223 -0.015 0.000 2.314 347 L HA 0.378 4.706 4.340 -0.021 0.000 0.275 347 L C -1.973 174.892 176.870 -0.009 0.000 1.068 347 L CA -1.982 52.857 54.840 -0.003 0.000 0.894 347 L CB 1.321 43.375 42.059 -0.008 0.000 1.275 347 L HN 0.299 nan 8.230 nan 0.000 0.432 348 P HA 0.164 nan 4.420 nan 0.000 0.265 348 P C -2.197 175.067 177.300 -0.060 0.000 1.222 348 P CA -1.086 61.990 63.100 -0.040 0.000 0.767 348 P CB 0.504 32.173 31.700 -0.052 0.000 0.801 349 P HA -0.168 nan 4.420 nan 0.000 0.218 349 P C 0.932 178.163 177.300 -0.116 0.000 1.149 349 P CA 1.521 64.585 63.100 -0.060 0.000 0.817 349 P CB 0.263 31.950 31.700 -0.022 0.000 0.785 350 E N 0.048 120.129 120.200 -0.198 0.000 2.110 350 E HA -0.127 4.211 4.350 -0.021 0.000 0.193 350 E C 1.917 178.295 176.600 -0.369 0.000 0.988 350 E CA 0.948 57.122 56.400 -0.376 0.000 0.804 350 E CB -0.692 28.569 29.700 -0.731 0.000 0.745 350 E HN 0.138 nan 8.360 nan 0.000 0.458 351 R N 0.095 120.428 120.500 -0.279 0.000 2.335 351 R HA 0.185 4.513 4.340 -0.021 0.000 0.223 351 R C -0.332 175.924 176.300 -0.074 0.000 0.940 351 R CA -0.063 55.910 56.100 -0.212 0.000 1.086 351 R CB -0.752 29.400 30.300 -0.247 0.000 1.073 351 R HN 0.178 nan 8.270 nan 0.000 0.504 352 C N 0.692 119.932 119.300 -0.100 0.000 2.405 352 C HA 0.380 4.828 4.460 -0.021 0.000 0.365 352 C C 0.481 175.393 174.990 -0.130 0.000 1.233 352 C CA -0.558 58.450 59.018 -0.016 0.000 2.230 352 C CB 0.412 28.140 27.740 -0.019 0.000 2.443 352 C HN 0.427 nan 8.230 nan 0.000 0.556 353 H N 0.487 119.517 119.070 -0.067 0.000 2.651 353 H HA 0.825 5.369 4.556 -0.019 0.000 0.353 353 H C -0.777 174.356 175.328 -0.325 0.000 1.178 353 H CA -0.624 55.303 56.048 -0.202 0.000 1.224 353 H CB 1.133 30.811 29.762 -0.141 0.000 1.702 353 H HN 0.477 nan 8.280 nan 0.000 0.550 354 L N 1.868 122.787 121.223 -0.507 0.000 2.470 354 L HA 0.470 4.798 4.340 -0.021 0.000 0.268 354 L C -1.913 174.555 176.870 -0.670 0.000 0.964 354 L CA -0.337 54.266 54.840 -0.395 0.000 0.839 354 L CB 0.875 42.839 42.059 -0.158 0.000 1.276 354 L HN 0.485 nan 8.230 nan 0.000 0.403 355 F N 3.292 123.318 119.950 0.125 0.000 2.482 355 F HA 0.644 5.159 4.527 -0.021 0.000 0.331 355 F C 0.650 176.484 175.800 0.057 0.000 1.115 355 F CA -0.761 57.295 58.000 0.094 0.000 0.955 355 F CB 1.516 40.568 39.000 0.086 0.000 1.136 355 F HN 0.323 nan 8.300 nan 0.000 0.452 356 R N 0.947 121.556 120.500 0.183 0.000 2.822 356 R HA 0.048 4.375 4.340 -0.021 0.000 0.277 356 R C 1.350 177.716 176.300 0.112 0.000 1.102 356 R CA -0.396 55.772 56.100 0.113 0.000 1.207 356 R CB 0.360 30.710 30.300 0.083 0.000 1.139 356 R HN 0.787 nan 8.270 nan 0.000 0.557 357 E N 0.873 121.115 120.200 0.069 0.000 2.160 357 E HA -0.218 4.119 4.350 -0.021 0.000 0.195 357 E C 0.997 177.621 176.600 0.040 0.000 0.991 357 E CA 1.621 58.049 56.400 0.048 0.000 0.810 357 E CB 0.028 29.747 29.700 0.031 0.000 0.742 357 E HN 0.571 nan 8.360 nan 0.000 0.466 358 D N -1.301 119.127 120.400 0.047 0.000 2.378 358 D HA -0.037 4.590 4.640 -0.021 0.000 0.227 358 D C 1.304 177.633 176.300 0.047 0.000 1.012 358 D CA 1.000 55.022 54.000 0.036 0.000 0.905 358 D CB 0.062 40.883 40.800 0.036 0.000 0.895 358 D HN 0.317 nan 8.370 nan 0.000 0.532 359 G N 0.090 108.938 108.800 0.079 0.000 2.225 359 G HA2 -0.302 3.646 3.960 -0.021 0.000 0.254 359 G HA3 -0.302 3.646 3.960 -0.021 0.000 0.254 359 G C 0.574 175.592 174.900 0.197 0.000 0.988 359 G CA 0.703 45.857 45.100 0.089 0.000 0.625 359 G HN 0.849 nan 8.290 nan 0.000 0.527 360 T N -0.504 114.160 114.554 0.183 0.000 2.898 360 T HA 0.694 5.032 4.350 -0.021 0.000 0.301 360 T C 0.619 175.499 174.700 0.300 0.000 1.049 360 T CA 0.683 62.910 62.100 0.211 0.000 1.095 360 T CB 1.841 70.787 68.868 0.129 0.000 0.976 360 T HN 1.761 nan 8.240 nan 0.000 0.539 361 A N 1.050 124.055 122.820 0.308 0.000 2.279 361 A HA 0.539 4.846 4.320 -0.021 0.000 0.303 361 A C 0.321 177.936 177.584 0.052 0.000 1.108 361 A CA -0.918 51.226 52.037 0.179 0.000 0.830 361 A CB 0.372 19.518 19.000 0.243 0.000 1.106 361 A HN 1.027 nan 8.150 nan 0.000 0.493 362 C N 2.487 121.751 119.300 -0.059 0.000 2.146 362 C HA 0.324 4.772 4.460 -0.021 0.000 0.338 362 C C 0.787 175.763 174.990 -0.023 0.000 1.074 362 C CA -0.621 58.377 59.018 -0.035 0.000 1.527 362 C CB -1.829 25.875 27.740 -0.060 0.000 1.915 362 C HN 0.858 nan 8.230 nan 0.000 0.453 363 R N 2.912 123.423 120.500 0.018 0.000 3.491 363 R HA -0.110 4.218 4.340 -0.021 0.000 0.269 363 R C 0.404 176.719 176.300 0.026 0.000 0.661 363 R CA 0.610 56.731 56.100 0.034 0.000 1.041 363 R CB 0.079 30.378 30.300 -0.001 0.000 0.934 363 R HN 0.659 nan 8.270 nan 0.000 0.360 364 R N 3.042 123.589 120.500 0.077 0.000 2.585 364 R HA -0.092 4.236 4.340 -0.021 0.000 0.275 364 R C 1.306 177.659 176.300 0.089 0.000 1.018 364 R CA 0.138 56.281 56.100 0.072 0.000 1.072 364 R CB 0.413 30.771 30.300 0.098 0.000 0.953 364 R HN 0.586 nan 8.270 nan 0.000 0.419 365 L N 1.392 122.652 121.223 0.062 0.000 2.354 365 L HA 0.031 4.358 4.340 -0.021 0.000 0.212 365 L C 0.997 177.908 176.870 0.068 0.000 1.091 365 L CA 0.050 54.912 54.840 0.037 0.000 0.828 365 L CB -0.283 41.790 42.059 0.024 0.000 0.973 365 L HN 0.613 nan 8.230 nan 0.000 0.461 366 H N 1.975 121.050 119.070 0.009 0.000 3.034 366 H HA 0.025 4.568 4.556 -0.022 0.000 0.324 366 H C -0.233 175.120 175.328 0.041 0.000 1.015 366 H CA 0.163 56.211 56.048 -0.001 0.000 1.429 366 H CB 0.411 30.150 29.762 -0.038 0.000 1.429 366 H HN -0.170 nan 8.280 nan 0.000 0.585 367 K N 4.527 124.640 120.400 -0.477 0.000 2.248 367 K HA 0.176 4.483 4.320 -0.021 0.000 0.281 367 K C -0.285 176.037 176.600 -0.463 0.000 1.054 367 K CA -0.450 55.651 56.287 -0.309 0.000 0.903 367 K CB 0.764 33.139 32.500 -0.209 0.000 1.077 367 K HN 0.587 nan 8.250 nan 0.000 0.474 368 E N 3.788 123.846 120.200 -0.237 0.000 2.231 368 E HA 0.246 4.583 4.350 -0.021 0.000 0.277 368 E C -2.122 174.382 176.600 -0.160 0.000 0.999 368 E CA -2.022 54.188 56.400 -0.318 0.000 0.827 368 E CB 0.845 30.039 29.700 -0.844 0.000 1.101 368 E HN 0.446 nan 8.360 nan 0.000 0.393 369 P HA 0.179 nan 4.420 nan 0.000 0.267 369 P C 0.211 177.552 177.300 0.069 0.000 1.209 369 P CA 0.295 63.395 63.100 0.000 0.000 0.763 369 P CB 0.610 32.321 31.700 0.017 0.000 0.816 370 G N 0.000 108.845 108.800 0.075 0.000 5.446 370 G HA2 0.000 3.948 3.960 -0.021 0.000 0.244 370 G HA3 0.000 3.948 3.960 -0.021 0.000 0.244 370 G CA 0.000 45.169 45.100 0.115 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925