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 1gt6_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHALGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.689 176.600 0.149 0.000 1.382 1 E CA 0.000 56.465 56.400 0.108 0.000 0.976 1 E CB 0.000 29.736 29.700 0.060 0.000 0.812 2 V N 0.512 120.526 119.914 0.165 0.000 3.019 2 V HA 0.794 4.913 4.120 -0.002 0.000 0.317 2 V C 0.367 176.504 176.094 0.071 0.000 1.094 2 V CA -0.222 62.176 62.300 0.165 0.000 1.000 2 V CB 1.401 33.351 31.823 0.211 0.000 1.060 2 V HN 0.758 nan 8.190 nan 0.000 0.443 3 S N 0.761 116.481 115.700 0.034 0.000 2.600 3 S HA 0.202 4.671 4.470 -0.002 0.000 0.265 3 S C 0.790 175.379 174.600 -0.019 0.000 1.325 3 S CA 0.395 58.597 58.200 0.002 0.000 1.002 3 S CB 0.966 64.168 63.200 0.003 0.000 0.921 3 S HN 0.831 nan 8.310 nan 0.000 0.554 4 Q N 0.683 120.471 119.800 -0.021 0.000 2.079 4 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 4 Q C 1.842 177.838 176.000 -0.007 0.000 0.974 4 Q CA 1.972 57.769 55.803 -0.010 0.000 0.840 4 Q CB -0.194 28.525 28.738 -0.032 0.000 0.898 4 Q HN 0.931 nan 8.270 nan 0.000 0.430 5 D N -0.116 120.260 120.400 -0.041 0.000 2.178 5 D HA -0.191 4.448 4.640 -0.002 0.000 0.201 5 D C 1.716 177.931 176.300 -0.142 0.000 0.980 5 D CA 0.770 54.731 54.000 -0.065 0.000 0.842 5 D CB -0.144 40.630 40.800 -0.042 0.000 0.948 5 D HN 0.212 nan 8.370 nan 0.000 0.472 6 L N -0.273 120.818 121.223 -0.220 0.000 2.068 6 L HA 0.055 4.394 4.340 -0.002 0.000 0.204 6 L C 2.362 178.776 176.870 -0.759 0.000 1.076 6 L CA 0.927 55.440 54.840 -0.544 0.000 0.753 6 L CB -0.902 40.801 42.059 -0.592 0.000 0.910 6 L HN -0.052 nan 8.230 nan 0.000 0.439 7 F N 0.568 120.199 119.950 -0.531 0.000 2.091 7 F HA -0.325 4.202 4.527 -0.001 0.000 0.299 7 F C 2.277 177.931 175.800 -0.243 0.000 1.103 7 F CA 1.987 59.813 58.000 -0.289 0.000 1.228 7 F CB -0.331 38.617 39.000 -0.086 0.000 0.984 7 F HN 0.235 nan 8.300 nan 0.000 0.477 8 N N 0.322 118.975 118.700 -0.077 0.000 2.166 8 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 8 N C 1.803 177.097 175.510 -0.360 0.000 1.019 8 N CA 1.506 54.450 53.050 -0.178 0.000 0.856 8 N CB -0.532 37.907 38.487 -0.081 0.000 0.993 8 N HN 0.548 nan 8.380 nan 0.000 0.426 9 Q N -0.583 119.026 119.800 -0.318 0.000 2.046 9 Q HA -0.025 4.314 4.340 -0.002 0.000 0.200 9 Q C 1.536 177.377 176.000 -0.265 0.000 0.975 9 Q CA 0.829 56.435 55.803 -0.328 0.000 0.836 9 Q CB -0.144 28.545 28.738 -0.082 0.000 0.896 9 Q HN 0.271 nan 8.270 nan 0.000 0.428 10 F N 1.480 121.209 119.950 -0.368 0.000 2.126 10 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 10 F C 2.129 177.407 175.800 -0.870 0.000 1.096 10 F CA 0.873 58.681 58.000 -0.319 0.000 1.255 10 F CB -1.115 37.790 39.000 -0.158 0.000 0.997 10 F HN 0.260 nan 8.300 nan 0.000 0.479 11 N N 0.590 118.641 118.700 -1.082 0.000 2.188 11 N HA -0.162 4.577 4.740 -0.002 0.000 0.184 11 N C 2.026 177.078 175.510 -0.763 0.000 1.018 11 N CA 0.700 52.998 53.050 -1.255 0.000 0.858 11 N CB -0.090 37.779 38.487 -1.031 0.000 0.989 11 N HN 0.228 nan 8.380 nan 0.000 0.426 12 L N 0.503 121.310 121.223 -0.693 0.000 2.005 12 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 12 L C 1.655 178.167 176.870 -0.597 0.000 1.072 12 L CA 1.644 56.064 54.840 -0.701 0.000 0.744 12 L CB -0.941 40.591 42.059 -0.879 0.000 0.895 12 L HN 0.085 nan 8.230 nan 0.000 0.433 13 F N -0.482 119.314 119.950 -0.258 0.000 2.502 13 F HA 0.030 4.556 4.527 -0.002 0.000 0.298 13 F C 2.369 178.005 175.800 -0.272 0.000 1.111 13 F CA 0.463 58.393 58.000 -0.117 0.000 1.445 13 F CB -0.715 38.141 39.000 -0.241 0.000 1.081 13 F HN 0.208 nan 8.300 nan 0.000 0.558 14 A N 0.170 122.681 122.820 -0.514 0.000 1.898 14 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 14 A C 2.171 179.484 177.584 -0.452 0.000 1.181 14 A CA 1.396 52.888 52.037 -0.908 0.000 0.620 14 A CB -0.595 17.933 19.000 -0.786 0.000 0.819 14 A HN 0.397 nan 8.150 nan 0.000 0.442 15 Q N -1.900 117.679 119.800 -0.367 0.000 2.119 15 Q HA -0.153 4.186 4.340 -0.002 0.000 0.201 15 Q C 1.892 177.794 176.000 -0.164 0.000 0.972 15 Q CA 1.447 57.078 55.803 -0.288 0.000 0.847 15 Q CB -0.284 28.240 28.738 -0.356 0.000 0.903 15 Q HN 0.776 nan 8.270 nan 0.000 0.433 16 Y N 0.683 120.930 120.300 -0.089 0.000 2.224 16 Y HA -0.194 4.355 4.550 -0.002 0.000 0.289 16 Y C 2.589 178.530 175.900 0.070 0.000 1.146 16 Y CA 1.215 59.361 58.100 0.076 0.000 1.182 16 Y CB -0.063 38.487 38.460 0.150 0.000 0.983 16 Y HN 0.025 nan 8.280 nan 0.000 0.524 17 S N -0.651 115.136 115.700 0.146 0.000 2.371 17 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 17 S C 2.324 177.016 174.600 0.154 0.000 1.029 17 S CA 0.820 59.085 58.200 0.109 0.000 0.978 17 S CB -0.543 62.697 63.200 0.066 0.000 0.833 17 S HN 0.497 nan 8.310 nan 0.000 0.466 18 A N 1.522 124.372 122.820 0.049 0.000 1.933 18 A HA 0.100 4.419 4.320 -0.002 0.000 0.218 18 A C 2.276 179.973 177.584 0.188 0.000 1.175 18 A CA 1.632 53.710 52.037 0.069 0.000 0.628 18 A CB -0.899 18.037 19.000 -0.107 0.000 0.814 18 A HN 0.506 nan 8.150 nan 0.000 0.444 19 A N -0.301 122.622 122.820 0.172 0.000 2.015 19 A HA 0.256 4.575 4.320 -0.002 0.000 0.219 19 A C 2.307 180.109 177.584 0.364 0.000 1.163 19 A CA 1.553 53.725 52.037 0.225 0.000 0.646 19 A CB -0.747 18.378 19.000 0.209 0.000 0.806 19 A HN 1.050 nan 8.150 nan 0.000 0.448 20 A N -1.751 121.277 122.820 0.346 0.000 2.172 20 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 20 A C 1.821 179.418 177.584 0.021 0.000 1.154 20 A CA 1.126 53.263 52.037 0.166 0.000 0.701 20 A CB -0.673 18.249 19.000 -0.130 0.000 0.789 20 A HN 0.628 nan 8.150 nan 0.000 0.465 21 Y N -0.669 119.689 120.300 0.096 0.000 2.397 21 Y HA -0.008 4.541 4.550 -0.001 0.000 0.292 21 Y C 1.403 177.340 175.900 0.061 0.000 1.115 21 Y CA -0.161 57.982 58.100 0.072 0.000 1.208 21 Y CB -0.431 38.066 38.460 0.062 0.000 1.046 21 Y HN 0.215 nan 8.280 nan 0.000 0.552 22 c N 1.856 120.579 118.600 0.204 0.000 2.601 22 c HA 0.066 4.635 4.570 -0.002 0.000 0.405 22 c C 2.280 176.418 174.090 0.080 0.000 1.441 22 c CA 0.075 56.476 56.329 0.120 0.000 1.555 22 c CB -0.295 42.267 42.510 0.087 0.000 2.450 22 c HN 0.775 nan 8.230 nan 0.000 0.614 23 G N 3.251 112.086 108.800 0.058 0.000 2.469 23 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 23 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 23 G C 1.541 176.432 174.900 -0.014 0.000 1.136 23 G CA 0.612 45.726 45.100 0.023 0.000 0.759 23 G HN 0.882 nan 8.290 nan 0.000 0.562 24 K N 0.565 120.955 120.400 -0.016 0.000 2.360 24 K HA -0.031 4.288 4.320 -0.002 0.000 0.201 24 K C 1.128 177.656 176.600 -0.120 0.000 1.046 24 K CA 1.031 57.280 56.287 -0.064 0.000 0.940 24 K CB -0.024 32.449 32.500 -0.044 0.000 0.748 24 K HN 0.195 nan 8.250 nan 0.000 0.465 25 N N 0.587 119.269 118.700 -0.030 0.000 2.251 25 N HA 0.072 4.811 4.740 -0.002 0.000 0.217 25 N C 0.065 175.592 175.510 0.027 0.000 1.124 25 N CA 0.213 53.284 53.050 0.036 0.000 0.843 25 N CB 0.484 39.107 38.487 0.226 0.000 1.024 25 N HN 0.376 nan 8.380 nan 0.000 0.501 26 N N 0.321 118.975 118.700 -0.076 0.000 2.606 26 N HA -0.055 4.684 4.740 -0.002 0.000 0.208 26 N C 0.212 175.634 175.510 -0.147 0.000 1.046 26 N CA 0.277 53.257 53.050 -0.117 0.000 0.891 26 N CB 0.313 38.745 38.487 -0.092 0.000 1.344 26 N HN 0.123 nan 8.380 nan 0.000 0.437 27 D N 1.081 121.399 120.400 -0.136 0.000 2.395 27 D HA 0.157 4.796 4.640 -0.002 0.000 0.226 27 D C -0.015 176.171 176.300 -0.190 0.000 1.146 27 D CA -0.377 53.545 54.000 -0.130 0.000 0.830 27 D CB -0.223 40.528 40.800 -0.083 0.000 0.958 27 D HN 0.103 nan 8.370 nan 0.000 0.501 28 A N 1.217 123.847 122.820 -0.317 0.000 2.445 28 A HA 0.466 4.786 4.320 -0.002 0.000 0.242 28 A C -2.250 175.102 177.584 -0.387 0.000 1.075 28 A CA -0.960 50.788 52.037 -0.483 0.000 0.777 28 A CB -0.157 18.223 19.000 -1.034 0.000 1.013 28 A HN 0.118 nan 8.150 nan 0.000 0.493 29 P HA 0.349 nan 4.420 nan 0.000 0.276 29 P C -0.453 176.780 177.300 -0.112 0.000 1.235 29 P CA 0.003 63.010 63.100 -0.156 0.000 0.772 29 P CB 0.931 32.565 31.700 -0.110 0.000 0.871 30 A N 3.227 126.043 122.820 -0.007 0.000 2.473 30 A HA 0.452 4.771 4.320 -0.002 0.000 0.282 30 A C 1.380 179.030 177.584 0.110 0.000 1.163 30 A CA 0.761 52.861 52.037 0.104 0.000 0.827 30 A CB -1.552 17.525 19.000 0.128 0.000 1.098 30 A HN 0.846 nan 8.150 nan 0.000 0.515 31 G N 1.983 110.883 108.800 0.167 0.000 2.198 31 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.156 31 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.156 31 G C 0.318 175.293 174.900 0.125 0.000 1.012 31 G CA 0.275 45.453 45.100 0.130 0.000 0.692 31 G HN 1.738 nan 8.290 nan 0.000 0.492 32 T N -0.284 114.373 114.554 0.171 0.000 2.928 32 T HA 0.632 4.981 4.350 -0.002 0.000 0.284 32 T C 0.806 175.632 174.700 0.210 0.000 1.008 32 T CA -0.231 61.954 62.100 0.142 0.000 1.057 32 T CB 1.655 70.561 68.868 0.064 0.000 1.018 32 T HN 0.143 nan 8.240 nan 0.000 0.493 33 N N 0.656 119.424 118.700 0.113 0.000 2.202 33 N HA 0.390 5.129 4.740 -0.002 0.000 0.228 33 N C -0.371 175.225 175.510 0.144 0.000 1.340 33 N CA -0.223 52.870 53.050 0.072 0.000 0.865 33 N CB -0.236 38.263 38.487 0.020 0.000 1.062 33 N HN 0.692 nan 8.380 nan 0.000 0.452 34 I N -2.041 118.546 120.570 0.028 0.000 3.102 34 I HA 0.388 4.557 4.170 -0.002 0.000 0.310 34 I C -0.697 175.404 176.117 -0.026 0.000 1.246 34 I CA -0.357 60.985 61.300 0.071 0.000 0.979 34 I CB 2.483 40.347 38.000 -0.226 0.000 1.267 34 I HN 0.351 nan 8.210 nan 0.000 0.451 35 T N 1.030 115.579 114.554 -0.008 0.000 2.868 35 T HA 0.497 4.846 4.350 -0.002 0.000 0.306 35 T C -1.448 173.230 174.700 -0.037 0.000 1.224 35 T CA -0.459 61.618 62.100 -0.038 0.000 1.012 35 T CB 1.561 70.415 68.868 -0.022 0.000 1.221 35 T HN 0.522 nan 8.240 nan 0.000 0.499 36 c N 0.965 119.533 118.600 -0.053 0.000 2.562 36 c HA 0.694 5.263 4.570 -0.002 0.000 0.332 36 c C 0.949 175.022 174.090 -0.028 0.000 1.201 36 c CA -0.535 55.772 56.329 -0.037 0.000 1.803 36 c CB 1.462 43.938 42.510 -0.055 0.000 2.328 36 c HN 0.930 nan 8.230 nan 0.000 0.500 37 T N 2.256 116.801 114.554 -0.015 0.000 2.761 37 T HA 0.445 4.794 4.350 -0.002 0.000 0.287 37 T C 0.895 175.585 174.700 -0.017 0.000 0.931 37 T CA 1.931 64.025 62.100 -0.011 0.000 1.164 37 T CB -0.402 68.467 68.868 0.001 0.000 0.876 37 T HN 1.294 nan 8.240 nan 0.000 0.534 38 G N 5.575 114.363 108.800 -0.019 0.000 2.779 38 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.284 38 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.284 38 G C 0.463 175.343 174.900 -0.032 0.000 1.326 38 G CA 0.300 45.388 45.100 -0.020 0.000 0.983 38 G HN 0.628 nan 8.290 nan 0.000 0.555 39 N N 0.979 119.657 118.700 -0.038 0.000 2.387 39 N HA 0.595 5.334 4.740 -0.002 0.000 0.259 39 N C 1.428 176.890 175.510 -0.080 0.000 1.369 39 N CA 1.420 54.437 53.050 -0.055 0.000 0.867 39 N CB 0.489 38.951 38.487 -0.041 0.000 1.341 39 N HN 0.886 nan 8.380 nan 0.000 0.495 40 A N -0.189 122.584 122.820 -0.077 0.000 1.933 40 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 40 A C 1.064 178.565 177.584 -0.138 0.000 1.175 40 A CA 1.454 53.431 52.037 -0.100 0.000 0.628 40 A CB -0.439 18.519 19.000 -0.069 0.000 0.814 40 A HN 0.547 nan 8.150 nan 0.000 0.444 41 c N -4.714 113.801 118.600 -0.142 0.000 3.517 41 c HA 0.573 5.142 4.570 -0.002 0.000 0.202 41 c C -2.019 171.949 174.090 -0.203 0.000 1.370 41 c CA -1.487 54.721 56.329 -0.202 0.000 1.308 41 c CB 0.246 42.623 42.510 -0.223 0.000 1.840 41 c HN 0.245 nan 8.230 nan 0.000 0.525 42 P HA -0.031 nan 4.420 nan 0.000 0.225 42 P C 1.418 178.610 177.300 -0.179 0.000 1.156 42 P CA 1.457 64.468 63.100 -0.149 0.000 0.787 42 P CB 0.330 31.959 31.700 -0.117 0.000 0.802 43 E N -0.642 119.418 120.200 -0.234 0.000 2.358 43 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 43 E C 1.575 177.996 176.600 -0.297 0.000 1.010 43 E CA 0.506 56.753 56.400 -0.255 0.000 0.856 43 E CB -0.634 28.885 29.700 -0.302 0.000 0.795 43 E HN 0.001 nan 8.360 nan 0.000 0.504 44 V N 0.406 120.106 119.914 -0.358 0.000 3.125 44 V HA -0.046 4.073 4.120 -0.002 0.000 0.249 44 V C 1.320 177.269 176.094 -0.242 0.000 1.113 44 V CA 1.281 63.333 62.300 -0.413 0.000 1.106 44 V CB -0.237 31.219 31.823 -0.611 0.000 0.768 44 V HN 0.262 nan 8.190 nan 0.000 0.468 45 E N 0.463 120.545 120.200 -0.195 0.000 2.479 45 E HA -0.007 4.342 4.350 -0.002 0.000 0.193 45 E C 1.767 178.300 176.600 -0.111 0.000 1.049 45 E CA 0.114 56.434 56.400 -0.133 0.000 0.870 45 E CB 0.075 29.711 29.700 -0.107 0.000 0.944 45 E HN 0.470 nan 8.360 nan 0.000 0.492 46 K N 0.773 121.095 120.400 -0.130 0.000 2.323 46 K HA 0.147 4.466 4.320 -0.002 0.000 0.197 46 K C 1.856 178.395 176.600 -0.103 0.000 1.043 46 K CA 0.684 56.907 56.287 -0.107 0.000 0.997 46 K CB 0.178 32.608 32.500 -0.117 0.000 0.807 46 K HN 0.137 nan 8.250 nan 0.000 0.497 47 A N 1.362 124.108 122.820 -0.123 0.000 2.044 47 A HA -0.032 4.287 4.320 -0.002 0.000 0.213 47 A C 0.000 177.542 177.584 -0.071 0.000 1.169 47 A CA 0.956 52.933 52.037 -0.100 0.000 0.724 47 A CB 0.102 19.033 19.000 -0.114 0.000 0.840 47 A HN 0.602 nan 8.150 nan 0.000 0.463 48 D N -1.564 118.791 120.400 -0.075 0.000 2.800 48 D HA -0.098 4.541 4.640 -0.002 0.000 0.248 48 D C 0.020 176.297 176.300 -0.038 0.000 1.091 48 D CA 0.713 54.683 54.000 -0.050 0.000 0.746 48 D CB -1.742 39.038 40.800 -0.032 0.000 1.062 48 D HN 0.859 nan 8.370 nan 0.000 0.431 49 A N 0.279 123.065 122.820 -0.057 0.000 2.256 49 A HA 0.691 5.010 4.320 -0.002 0.000 0.276 49 A C 0.621 178.168 177.584 -0.061 0.000 1.259 49 A CA 0.689 52.706 52.037 -0.034 0.000 0.813 49 A CB 0.717 19.709 19.000 -0.013 0.000 1.200 49 A HN 0.600 nan 8.150 nan 0.000 0.506 50 T N -0.592 113.911 114.554 -0.085 0.000 3.193 50 T HA 0.439 4.789 4.350 -0.002 0.000 0.332 50 T C -1.233 173.416 174.700 -0.085 0.000 1.208 50 T CA -0.263 61.813 62.100 -0.040 0.000 1.080 50 T CB 0.345 69.236 68.868 0.039 0.000 1.180 50 T HN 0.352 nan 8.240 nan 0.000 0.469 51 F N 3.437 123.380 119.950 -0.012 0.000 2.502 51 F HA 0.247 4.773 4.527 -0.002 0.000 0.371 51 F C 1.434 177.284 175.800 0.083 0.000 1.083 51 F CA -0.195 57.810 58.000 0.009 0.000 1.174 51 F CB 0.409 39.384 39.000 -0.042 0.000 1.096 51 F HN 0.465 nan 8.300 nan 0.000 0.545 52 L N 3.384 124.771 121.223 0.272 0.000 2.298 52 L HA 0.080 4.419 4.340 -0.002 0.000 0.209 52 L C -0.760 176.329 176.870 0.366 0.000 1.084 52 L CA 0.270 55.264 54.840 0.256 0.000 0.816 52 L CB 0.254 42.437 42.059 0.207 0.000 0.967 52 L HN 0.546 nan 8.230 nan 0.000 0.460 53 Y N -0.911 119.548 120.300 0.265 0.000 2.376 53 Y HA 0.363 4.912 4.550 -0.002 0.000 0.321 53 Y C -1.044 175.106 175.900 0.417 0.000 1.189 53 Y CA -1.237 57.028 58.100 0.276 0.000 1.069 53 Y CB 1.558 40.146 38.460 0.213 0.000 1.292 53 Y HN -0.265 nan 8.280 nan 0.000 0.430 54 S N 6.764 122.375 115.700 -0.150 0.000 2.502 54 S HA 0.882 5.351 4.470 -0.002 0.000 0.304 54 S C -1.430 172.953 174.600 -0.362 0.000 1.097 54 S CA -0.363 57.768 58.200 -0.116 0.000 1.045 54 S CB 0.213 63.344 63.200 -0.116 0.000 1.019 54 S HN 0.590 nan 8.310 nan 0.000 0.481 55 F N 1.646 121.401 119.950 -0.326 0.000 2.613 55 F HA 0.901 5.427 4.527 -0.001 0.000 0.314 55 F C -0.760 174.991 175.800 -0.081 0.000 1.075 55 F CA -0.975 56.863 58.000 -0.270 0.000 0.945 55 F CB 1.252 40.105 39.000 -0.246 0.000 1.310 55 F HN 0.620 nan 8.300 nan 0.000 0.467 56 E N -0.262 120.012 120.200 0.123 0.000 2.380 56 E HA 0.260 4.609 4.350 -0.002 0.000 0.281 56 E C -1.387 175.291 176.600 0.130 0.000 0.999 56 E CA -0.903 55.546 56.400 0.081 0.000 0.800 56 E CB 1.769 31.470 29.700 0.003 0.000 1.228 56 E HN 0.705 nan 8.360 nan 0.000 0.436 57 D N 0.599 121.076 120.400 0.128 0.000 2.837 57 D HA -0.129 4.510 4.640 -0.002 0.000 0.230 57 D C -0.777 175.599 176.300 0.127 0.000 1.152 57 D CA 1.315 55.382 54.000 0.113 0.000 0.736 57 D CB -0.852 39.997 40.800 0.080 0.000 1.084 57 D HN 0.384 nan 8.370 nan 0.000 0.429 58 S N -0.683 115.125 115.700 0.181 0.000 2.565 58 S HA 0.538 5.008 4.470 -0.002 0.000 0.274 58 S C 1.207 175.872 174.600 0.108 0.000 1.309 58 S CA 0.101 58.390 58.200 0.149 0.000 1.043 58 S CB 1.785 65.090 63.200 0.175 0.000 0.939 58 S HN 0.649 nan 8.310 nan 0.000 0.504 59 G N 1.457 110.292 108.800 0.059 0.000 2.581 59 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.291 59 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.291 59 G C 0.011 174.942 174.900 0.051 0.000 1.277 59 G CA 0.049 45.170 45.100 0.035 0.000 0.959 59 G HN 1.694 nan 8.290 nan 0.000 0.554 60 V N -2.468 117.475 119.914 0.048 0.000 2.472 60 V HA 0.806 4.925 4.120 -0.002 0.000 0.290 60 V C 1.290 177.432 176.094 0.081 0.000 1.037 60 V CA 0.678 63.011 62.300 0.056 0.000 0.908 60 V CB 0.652 32.499 31.823 0.040 0.000 0.985 60 V HN 3.008 nan 8.190 nan 0.000 0.454 61 G N 2.815 111.665 108.800 0.085 0.000 2.134 61 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.209 61 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.209 61 G C 0.207 175.169 174.900 0.103 0.000 0.993 61 G CA 0.512 45.672 45.100 0.099 0.000 0.669 61 G HN 1.980 nan 8.290 nan 0.000 0.519 62 D N -1.203 119.259 120.400 0.103 0.000 2.697 62 D HA -0.157 4.482 4.640 -0.002 0.000 0.238 62 D C 0.679 177.062 176.300 0.138 0.000 1.152 62 D CA 1.033 55.099 54.000 0.110 0.000 0.666 62 D CB -1.301 39.555 40.800 0.094 0.000 1.037 62 D HN 1.118 nan 8.370 nan 0.000 0.423 63 V N 1.129 121.154 119.914 0.185 0.000 2.540 63 V HA 0.292 4.411 4.120 -0.002 0.000 0.297 63 V C 1.172 177.502 176.094 0.395 0.000 1.024 63 V CA 0.867 63.343 62.300 0.295 0.000 1.105 63 V CB 1.240 33.254 31.823 0.318 0.000 0.938 63 V HN 0.434 nan 8.190 nan 0.000 0.482 64 T N 3.110 117.872 114.554 0.346 0.000 2.923 64 T HA 0.806 5.155 4.350 -0.002 0.000 0.311 64 T C 0.191 174.674 174.700 -0.361 0.000 1.183 64 T CA 0.151 62.257 62.100 0.011 0.000 1.020 64 T CB 2.010 70.854 68.868 -0.040 0.000 1.165 64 T HN 1.226 nan 8.240 nan 0.000 0.482 65 G N 1.353 109.472 108.800 -1.135 0.000 2.403 65 G HA2 0.464 4.423 3.960 -0.002 0.000 0.223 65 G HA3 0.464 4.423 3.960 -0.002 0.000 0.223 65 G C -2.218 171.990 174.900 -1.153 0.000 1.287 65 G CA -0.175 44.329 45.100 -0.995 0.000 0.982 65 G HN 1.235 nan 8.290 nan 0.000 0.471 66 F N -1.808 117.777 119.950 -0.608 0.000 2.719 66 F HA 0.824 5.350 4.527 -0.002 0.000 0.309 66 F C -1.728 174.112 175.800 0.068 0.000 1.138 66 F CA -1.430 56.485 58.000 -0.142 0.000 0.943 66 F CB 1.546 40.541 39.000 -0.009 0.000 1.304 66 F HN 0.768 nan 8.300 nan 0.000 0.445 67 L N 2.853 124.358 121.223 0.470 0.000 2.298 67 L HA 0.922 5.261 4.340 -0.002 0.000 0.284 67 L C -0.715 176.348 176.870 0.322 0.000 1.013 67 L CA -0.582 54.436 54.840 0.297 0.000 0.824 67 L CB 0.788 43.019 42.059 0.285 0.000 1.221 67 L HN 1.065 nan 8.230 nan 0.000 0.418 68 A N 4.729 127.693 122.820 0.241 0.000 2.356 68 A HA 0.743 5.062 4.320 -0.002 0.000 0.323 68 A C -1.448 176.183 177.584 0.078 0.000 1.119 68 A CA -0.631 51.481 52.037 0.125 0.000 0.790 68 A CB 1.325 20.408 19.000 0.138 0.000 1.273 68 A HN 0.719 nan 8.150 nan 0.000 0.452 69 L N 1.514 122.775 121.223 0.063 0.000 2.280 69 L HA 0.531 4.870 4.340 -0.002 0.000 0.287 69 L C -0.976 175.941 176.870 0.078 0.000 1.023 69 L CA -0.080 54.807 54.840 0.078 0.000 0.819 69 L CB 1.270 43.360 42.059 0.052 0.000 1.212 69 L HN 0.629 nan 8.230 nan 0.000 0.420 70 D N 3.318 123.778 120.400 0.100 0.000 2.460 70 D HA 0.235 4.874 4.640 -0.002 0.000 0.232 70 D C 0.391 176.682 176.300 -0.016 0.000 1.079 70 D CA -0.012 54.021 54.000 0.055 0.000 0.864 70 D CB 0.704 41.544 40.800 0.067 0.000 1.048 70 D HN 0.696 nan 8.370 nan 0.000 0.523 71 N N 1.021 119.735 118.700 0.023 0.000 2.409 71 N HA -0.071 4.668 4.740 -0.002 0.000 0.179 71 N C 1.216 176.678 175.510 -0.081 0.000 1.032 71 N CA 0.651 53.715 53.050 0.023 0.000 0.898 71 N CB 0.565 39.095 38.487 0.071 0.000 0.971 71 N HN 0.272 nan 8.380 nan 0.000 0.441 72 T N 0.173 114.680 114.554 -0.078 0.000 2.894 72 T HA 0.022 4.371 4.350 -0.002 0.000 0.258 72 T C 1.258 175.883 174.700 -0.126 0.000 1.043 72 T CA 0.989 63.038 62.100 -0.084 0.000 1.141 72 T CB -0.112 68.716 68.868 -0.067 0.000 0.873 72 T HN 0.276 nan 8.240 nan 0.000 0.449 73 N N 0.722 119.335 118.700 -0.144 0.000 2.299 73 N HA 0.099 4.838 4.740 -0.002 0.000 0.187 73 N C 0.386 175.750 175.510 -0.243 0.000 1.099 73 N CA 0.058 53.017 53.050 -0.151 0.000 0.867 73 N CB 0.158 38.585 38.487 -0.099 0.000 0.974 73 N HN 0.438 nan 8.380 nan 0.000 0.477 74 K N -0.529 119.581 120.400 -0.483 0.000 3.338 74 K HA -0.147 4.172 4.320 -0.002 0.000 0.281 74 K C -1.389 174.833 176.600 -0.630 0.000 1.286 74 K CA 0.384 56.104 56.287 -0.945 0.000 0.824 74 K CB -2.271 29.947 32.500 -0.470 0.000 1.480 74 K HN 0.081 nan 8.250 nan 0.000 0.522 75 L N 1.005 122.049 121.223 -0.297 0.000 2.333 75 L HA 0.687 5.026 4.340 -0.002 0.000 0.269 75 L C 0.284 177.242 176.870 0.146 0.000 1.010 75 L CA -1.403 53.440 54.840 0.006 0.000 0.818 75 L CB 1.644 43.737 42.059 0.056 0.000 1.306 75 L HN 0.121 nan 8.230 nan 0.000 0.430 76 I N 2.493 123.150 120.570 0.145 0.000 2.390 76 I HA 0.336 4.505 4.170 -0.002 0.000 0.283 76 I C -0.873 175.285 176.117 0.068 0.000 1.016 76 I CA -0.565 60.811 61.300 0.126 0.000 1.151 76 I CB 1.756 39.840 38.000 0.141 0.000 1.293 76 I HN 0.197 nan 8.210 nan 0.000 0.458 77 V N 6.961 126.870 119.914 -0.009 0.000 2.384 77 V HA 0.350 4.469 4.120 -0.002 0.000 0.287 77 V C -0.325 175.706 176.094 -0.105 0.000 1.020 77 V CA -0.715 61.517 62.300 -0.112 0.000 0.850 77 V CB 2.007 33.566 31.823 -0.440 0.000 0.987 77 V HN 0.403 nan 8.190 nan 0.000 0.436 78 L N 4.704 125.869 121.223 -0.097 0.000 2.264 78 L HA 0.594 4.933 4.340 -0.002 0.000 0.287 78 L C 0.211 176.816 176.870 -0.441 0.000 1.039 78 L CA 0.501 55.159 54.840 -0.304 0.000 0.829 78 L CB 1.292 43.056 42.059 -0.493 0.000 1.211 78 L HN 0.682 nan 8.230 nan 0.000 0.427 79 S N 5.334 120.617 115.700 -0.695 0.000 2.498 79 S HA 0.590 5.059 4.470 -0.002 0.000 0.324 79 S C -0.675 173.548 174.600 -0.629 0.000 1.071 79 S CA -0.447 57.356 58.200 -0.662 0.000 1.113 79 S CB 0.010 62.642 63.200 -0.948 0.000 0.976 79 S HN 0.379 nan 8.310 nan 0.000 0.462 80 F N 3.653 123.479 119.950 -0.208 0.000 2.394 80 F HA 0.483 5.009 4.527 -0.002 0.000 0.340 80 F C 1.037 176.714 175.800 -0.205 0.000 1.105 80 F CA -0.759 57.160 58.000 -0.136 0.000 1.124 80 F CB 0.898 39.864 39.000 -0.055 0.000 1.145 80 F HN 0.458 nan 8.300 nan 0.000 0.505 81 R N 1.232 121.678 120.500 -0.089 0.000 2.679 81 R HA 0.463 4.802 4.340 -0.002 0.000 0.269 81 R C 0.538 176.669 176.300 -0.282 0.000 1.076 81 R CA -0.096 55.798 56.100 -0.344 0.000 1.160 81 R CB 0.538 30.599 30.300 -0.399 0.000 1.054 81 R HN 0.880 nan 8.270 nan 0.000 0.507 82 G N 0.325 108.838 108.800 -0.478 0.000 2.543 82 G HA2 0.129 4.088 3.960 -0.002 0.000 0.267 82 G HA3 0.129 4.088 3.960 -0.002 0.000 0.267 82 G C -0.908 173.954 174.900 -0.064 0.000 1.406 82 G CA -0.665 44.370 45.100 -0.109 0.000 1.048 82 G HN 0.583 nan 8.290 nan 0.000 0.548 83 S N -0.915 114.788 115.700 0.005 0.000 2.510 83 S HA 0.319 4.788 4.470 -0.002 0.000 0.279 83 S C 0.860 175.600 174.600 0.232 0.000 1.284 83 S CA -0.061 58.097 58.200 -0.070 0.000 1.059 83 S CB 1.723 64.592 63.200 -0.552 0.000 0.901 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 R N 1.879 122.508 120.500 0.215 0.000 2.840 84 R HA 0.139 4.478 4.340 -0.002 0.000 0.173 84 R C 0.464 176.941 176.300 0.295 0.000 0.791 84 R CA 0.539 56.817 56.100 0.296 0.000 1.069 84 R CB -0.039 30.398 30.300 0.227 0.000 1.537 84 R HN 0.674 nan 8.270 nan 0.000 0.609 85 S N -0.319 115.517 115.700 0.227 0.000 2.632 85 S HA 0.241 4.710 4.470 -0.002 0.000 0.271 85 S C 1.415 176.194 174.600 0.299 0.000 1.260 85 S CA -0.641 57.690 58.200 0.218 0.000 1.010 85 S CB 0.942 64.229 63.200 0.145 0.000 0.965 85 S HN 0.229 nan 8.310 nan 0.000 0.534 86 I N 1.016 121.733 120.570 0.245 0.000 2.335 86 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 86 I C 2.505 178.764 176.117 0.237 0.000 1.129 86 I CA 1.212 62.660 61.300 0.247 0.000 1.402 86 I CB -0.347 37.744 38.000 0.153 0.000 1.069 86 I HN 0.715 nan 8.210 nan 0.000 0.424 87 E N 0.891 121.195 120.200 0.173 0.000 2.051 87 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 87 E C 1.829 178.510 176.600 0.134 0.000 0.991 87 E CA 1.426 57.907 56.400 0.135 0.000 0.799 87 E CB -0.507 29.256 29.700 0.105 0.000 0.748 87 E HN 0.644 nan 8.360 nan 0.000 0.449 88 N N -0.214 118.556 118.700 0.116 0.000 2.104 88 N HA -0.182 4.558 4.740 -0.002 0.000 0.190 88 N C 1.739 177.232 175.510 -0.028 0.000 1.024 88 N CA 1.231 54.286 53.050 0.009 0.000 0.853 88 N CB -0.232 38.202 38.487 -0.090 0.000 1.008 88 N HN 0.203 nan 8.380 nan 0.000 0.424 89 W N 1.116 122.490 121.300 0.124 0.000 2.388 89 W HA 0.034 4.693 4.660 -0.002 0.000 0.294 89 W C 1.916 178.508 176.519 0.120 0.000 1.212 89 W CA 0.028 57.448 57.345 0.124 0.000 1.271 89 W CB -0.072 29.453 29.460 0.108 0.000 1.126 89 W HN 0.033 nan 8.180 nan 0.000 0.535 90 I N 0.093 120.844 120.570 0.302 0.000 2.179 90 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 90 I C 2.546 178.759 176.117 0.160 0.000 1.088 90 I CA 1.948 63.369 61.300 0.201 0.000 1.357 90 I CB -2.024 36.061 38.000 0.142 0.000 1.051 90 I HN 0.078 nan 8.210 nan 0.000 0.409 91 G N 1.288 110.175 108.800 0.145 0.000 2.418 91 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 91 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 91 G C 1.467 176.491 174.900 0.206 0.000 1.158 91 G CA 0.555 45.741 45.100 0.143 0.000 0.771 91 G HN 0.342 nan 8.290 nan 0.000 0.545 92 N N 0.287 119.099 118.700 0.186 0.000 2.205 92 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 92 N C 1.717 177.429 175.510 0.336 0.000 1.015 92 N CA 0.663 53.831 53.050 0.197 0.000 0.862 92 N CB -0.262 38.244 38.487 0.033 0.000 0.986 92 N HN 0.192 nan 8.380 nan 0.000 0.429 93 L N 0.487 121.886 121.223 0.294 0.000 2.599 93 L HA 0.095 4.434 4.340 -0.002 0.000 0.230 93 L C 0.677 177.564 176.870 0.028 0.000 1.141 93 L CA 0.359 55.387 54.840 0.314 0.000 0.877 93 L CB -0.681 41.544 42.059 0.276 0.000 1.009 93 L HN 0.131 nan 8.230 nan 0.000 0.447 94 N N -0.027 118.626 118.700 -0.078 0.000 3.188 94 N HA 0.012 4.752 4.740 -0.002 0.000 0.279 94 N C 0.684 175.789 175.510 -0.675 0.000 1.213 94 N CA -0.204 52.636 53.050 -0.350 0.000 1.138 94 N CB 0.092 38.458 38.487 -0.201 0.000 1.417 94 N HN 0.282 nan 8.380 nan 0.000 0.526 95 F N -0.211 119.488 119.950 -0.419 0.000 2.732 95 F HA 0.258 4.784 4.527 -0.001 0.000 0.303 95 F C 0.512 176.206 175.800 -0.176 0.000 1.110 95 F CA -1.122 56.593 58.000 -0.474 0.000 1.355 95 F CB -0.328 38.604 39.000 -0.113 0.000 1.081 95 F HN 0.047 nan 8.300 nan 0.000 0.565 96 D N 2.186 122.408 120.400 -0.297 0.000 2.399 96 D HA 0.045 4.684 4.640 -0.002 0.000 0.241 96 D C -0.173 176.083 176.300 -0.074 0.000 1.133 96 D CA -0.139 53.783 54.000 -0.130 0.000 0.890 96 D CB 1.587 42.260 40.800 -0.211 0.000 1.201 96 D HN 0.283 nan 8.370 nan 0.000 0.432 97 L N 1.060 122.251 121.223 -0.052 0.000 2.305 97 L HA 0.240 4.579 4.340 -0.002 0.000 0.281 97 L C 0.838 177.653 176.870 -0.090 0.000 1.085 97 L CA -0.325 54.460 54.840 -0.091 0.000 0.813 97 L CB 0.681 42.643 42.059 -0.161 0.000 1.157 97 L HN 0.142 nan 8.230 nan 0.000 0.436 98 K N 2.532 122.882 120.400 -0.083 0.000 2.324 98 K HA 0.262 4.581 4.320 -0.002 0.000 0.253 98 K C -0.625 175.919 176.600 -0.094 0.000 0.932 98 K CA -0.871 55.367 56.287 -0.080 0.000 0.799 98 K CB 2.097 34.557 32.500 -0.067 0.000 1.154 98 K HN 0.575 nan 8.250 nan 0.000 0.425 99 E N 1.998 122.144 120.200 -0.091 0.000 2.465 99 E HA -0.011 4.338 4.350 -0.002 0.000 0.260 99 E C 0.235 176.762 176.600 -0.122 0.000 0.980 99 E CA 0.413 56.749 56.400 -0.106 0.000 0.927 99 E CB -0.185 29.464 29.700 -0.086 0.000 0.934 99 E HN 0.538 nan 8.360 nan 0.000 0.459 100 I N -0.492 119.973 120.570 -0.175 0.000 2.979 100 I HA 0.313 4.482 4.170 -0.002 0.000 0.337 100 I C 0.076 176.063 176.117 -0.216 0.000 1.453 100 I CA -0.825 60.356 61.300 -0.198 0.000 0.891 100 I CB 0.259 38.085 38.000 -0.289 0.000 1.887 100 I HN 0.261 nan 8.210 nan 0.000 0.546 101 N N 2.694 121.296 118.700 -0.163 0.000 2.334 101 N HA -0.212 4.527 4.740 -0.002 0.000 0.187 101 N C 1.396 176.819 175.510 -0.145 0.000 1.016 101 N CA 1.893 54.850 53.050 -0.154 0.000 0.879 101 N CB -0.121 38.301 38.487 -0.108 0.000 0.965 101 N HN 0.703 nan 8.380 nan 0.000 0.438 102 D N 0.264 120.595 120.400 -0.115 0.000 2.310 102 D HA -0.118 4.521 4.640 -0.002 0.000 0.212 102 D C 1.723 177.967 176.300 -0.093 0.000 0.965 102 D CA 0.562 54.514 54.000 -0.080 0.000 0.879 102 D CB -0.104 40.670 40.800 -0.044 0.000 0.921 102 D HN 0.351 nan 8.370 nan 0.000 0.510 103 I N 0.193 120.665 120.570 -0.163 0.000 2.810 103 I HA 0.049 4.218 4.170 -0.002 0.000 0.262 103 I C 0.654 176.506 176.117 -0.440 0.000 1.131 103 I CA 0.390 61.570 61.300 -0.200 0.000 1.453 103 I CB 0.464 38.339 38.000 -0.209 0.000 1.161 103 I HN 0.190 nan 8.210 nan 0.000 0.444 104 C N -1.740 117.260 119.300 -0.501 0.000 3.247 104 C HA 0.415 4.874 4.460 -0.002 0.000 0.375 104 C C 0.124 174.910 174.990 -0.341 0.000 1.102 104 C CA -1.367 57.275 59.018 -0.627 0.000 1.227 104 C CB 0.591 27.560 27.740 -1.285 0.000 1.586 104 C HN 0.191 nan 8.230 nan 0.000 0.544 105 S N 1.019 116.584 115.700 -0.226 0.000 2.563 105 S HA 0.414 4.883 4.470 -0.002 0.000 0.294 105 S C 1.561 176.096 174.600 -0.109 0.000 1.279 105 S CA 2.046 60.166 58.200 -0.133 0.000 1.069 105 S CB -0.286 62.866 63.200 -0.080 0.000 0.828 105 S HN 2.916 nan 8.310 nan 0.000 0.497 106 G N 3.286 112.029 108.800 -0.096 0.000 2.184 106 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 106 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 106 G C 0.326 175.175 174.900 -0.085 0.000 0.975 106 G CA 0.172 45.228 45.100 -0.073 0.000 0.642 106 G HN 0.918 nan 8.290 nan 0.000 0.536 107 C N 1.234 120.449 119.300 -0.142 0.000 2.452 107 C HA 0.790 5.249 4.460 -0.002 0.000 0.379 107 C C 0.836 175.698 174.990 -0.214 0.000 1.275 107 C CA -0.722 58.189 59.018 -0.178 0.000 2.056 107 C CB 0.616 28.151 27.740 -0.342 0.000 2.506 107 C HN 0.512 nan 8.230 nan 0.000 0.560 108 R N 1.329 121.727 120.500 -0.170 0.000 2.750 108 R HA 0.742 5.081 4.340 -0.002 0.000 0.281 108 R C -0.162 176.061 176.300 -0.128 0.000 0.972 108 R CA -0.314 55.691 56.100 -0.158 0.000 0.912 108 R CB 2.226 32.450 30.300 -0.126 0.000 1.187 108 R HN 0.916 nan 8.270 nan 0.000 0.464 109 G N -0.197 108.554 108.800 -0.082 0.000 2.680 109 G HA2 0.156 4.115 3.960 -0.002 0.000 0.290 109 G HA3 0.156 4.115 3.960 -0.002 0.000 0.290 109 G C -1.248 173.748 174.900 0.161 0.000 1.355 109 G CA -0.537 44.623 45.100 0.100 0.000 0.903 109 G HN 0.584 nan 8.290 nan 0.000 0.474 110 H N 0.807 120.020 119.070 0.238 0.000 3.192 110 H HA -0.055 4.500 4.556 -0.001 0.000 0.295 110 H C 0.999 176.316 175.328 -0.019 0.000 0.943 110 H CA 0.724 56.830 56.048 0.097 0.000 1.416 110 H CB 1.010 30.614 29.762 -0.263 0.000 1.434 110 H HN 0.608 nan 8.280 nan 0.000 0.565 111 D N 4.033 124.272 120.400 -0.269 0.000 2.103 111 D HA -0.139 4.500 4.640 -0.002 0.000 0.190 111 D C 2.171 178.451 176.300 -0.034 0.000 0.997 111 D CA 1.880 55.788 54.000 -0.153 0.000 0.833 111 D CB -0.532 40.137 40.800 -0.218 0.000 0.961 111 D HN 0.861 nan 8.370 nan 0.000 0.447 112 G N -0.611 108.143 108.800 -0.077 0.000 2.476 112 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 112 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 112 G C 1.562 176.674 174.900 0.354 0.000 1.164 112 G CA 0.861 46.057 45.100 0.159 0.000 0.768 112 G HN 0.231 nan 8.290 nan 0.000 0.560 113 F N 1.864 122.065 119.950 0.419 0.000 2.113 113 F HA -0.048 4.478 4.527 -0.002 0.000 0.297 113 F C 3.172 179.076 175.800 0.175 0.000 1.103 113 F CA 1.438 59.542 58.000 0.174 0.000 1.248 113 F CB -1.404 37.654 39.000 0.097 0.000 0.999 113 F HN 0.276 nan 8.300 nan 0.000 0.475 114 T N -3.495 111.288 114.554 0.382 0.000 2.942 114 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 114 T C 2.127 176.956 174.700 0.216 0.000 1.062 114 T CA 1.281 63.554 62.100 0.289 0.000 1.139 114 T CB -0.715 68.267 68.868 0.191 0.000 0.883 114 T HN 0.089 nan 8.240 nan 0.000 0.468 115 S N 1.529 117.324 115.700 0.158 0.000 2.382 115 S HA -0.052 4.417 4.470 -0.002 0.000 0.228 115 S C 2.449 177.106 174.600 0.094 0.000 1.027 115 S CA 1.167 59.421 58.200 0.091 0.000 0.991 115 S CB -0.513 62.721 63.200 0.056 0.000 0.823 115 S HN 0.579 nan 8.310 nan 0.000 0.469 116 S N 0.455 116.246 115.700 0.153 0.000 2.345 116 S HA -0.080 4.390 4.470 -0.002 0.000 0.220 116 S C 1.402 176.086 174.600 0.140 0.000 1.031 116 S CA 0.855 59.139 58.200 0.140 0.000 0.996 116 S CB -0.429 62.873 63.200 0.169 0.000 0.882 116 S HN 0.772 nan 8.310 nan 0.000 0.445 117 W N 2.680 123.989 121.300 0.014 0.000 2.335 117 W HA -0.235 4.425 4.660 -0.001 0.000 0.311 117 W C 2.220 178.751 176.519 0.020 0.000 1.213 117 W CA 1.784 59.123 57.345 -0.009 0.000 1.274 117 W CB -0.311 29.138 29.460 -0.018 0.000 1.148 117 W HN 0.183 nan 8.180 nan 0.000 0.498 118 R N 1.652 122.033 120.500 -0.198 0.000 2.152 118 R HA -0.177 4.162 4.340 -0.002 0.000 0.232 118 R C 2.555 178.673 176.300 -0.303 0.000 1.117 118 R CA 2.384 58.287 56.100 -0.328 0.000 0.981 118 R CB -1.054 29.191 30.300 -0.092 0.000 0.870 118 R HN 0.251 nan 8.270 nan 0.000 0.451 119 S N -1.137 114.453 115.700 -0.183 0.000 2.481 119 S HA -0.059 4.410 4.470 -0.002 0.000 0.231 119 S C 1.518 176.006 174.600 -0.187 0.000 0.996 119 S CA 0.784 58.903 58.200 -0.135 0.000 0.942 119 S CB -0.060 63.112 63.200 -0.047 0.000 0.768 119 S HN 0.228 nan 8.310 nan 0.000 0.520 120 V N -3.052 116.681 119.914 -0.302 0.000 3.432 120 V HA 0.697 4.817 4.120 -0.002 0.000 0.298 120 V C 2.103 177.851 176.094 -0.578 0.000 1.464 120 V CA 0.055 62.166 62.300 -0.314 0.000 1.046 120 V CB -0.630 31.102 31.823 -0.151 0.000 0.887 120 V HN 0.377 nan 8.190 nan 0.000 0.441 121 A N 1.416 123.647 122.820 -0.981 0.000 1.859 121 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 121 A C 1.928 179.226 177.584 -0.477 0.000 1.198 121 A CA 2.592 53.888 52.037 -1.234 0.000 0.629 121 A CB -0.907 17.411 19.000 -1.137 0.000 0.830 121 A HN 0.536 nan 8.150 nan 0.000 0.446 122 D N -0.786 119.425 120.400 -0.315 0.000 2.123 122 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 122 D C 2.319 178.534 176.300 -0.142 0.000 0.992 122 D CA 2.333 56.233 54.000 -0.166 0.000 0.833 122 D CB -0.570 40.152 40.800 -0.130 0.000 0.954 122 D HN 0.670 nan 8.370 nan 0.000 0.455 123 T N -1.164 113.280 114.554 -0.182 0.000 2.896 123 T HA -0.012 4.337 4.350 -0.002 0.000 0.263 123 T C 2.379 176.957 174.700 -0.204 0.000 1.050 123 T CA 0.366 62.352 62.100 -0.191 0.000 1.140 123 T CB -0.454 68.288 68.868 -0.209 0.000 0.877 123 T HN 0.083 nan 8.240 nan 0.000 0.457 124 L N 0.521 121.635 121.223 -0.182 0.000 2.027 124 L HA 0.034 4.373 4.340 -0.002 0.000 0.206 124 L C 3.274 180.164 176.870 0.033 0.000 1.074 124 L CA 1.610 56.395 54.840 -0.093 0.000 0.745 124 L CB -0.593 41.468 42.059 0.004 0.000 0.898 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 R N 0.431 120.991 120.500 0.101 0.000 2.083 125 R HA -0.273 4.066 4.340 -0.002 0.000 0.237 125 R C 2.281 178.636 176.300 0.092 0.000 1.137 125 R CA 2.193 58.407 56.100 0.189 0.000 0.951 125 R CB -0.329 30.089 30.300 0.197 0.000 0.851 125 R HN 0.383 nan 8.270 nan 0.000 0.434 126 Q N 0.560 120.366 119.800 0.010 0.000 2.045 126 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 126 Q C 1.884 177.860 176.000 -0.040 0.000 0.991 126 Q CA 2.282 58.071 55.803 -0.022 0.000 0.851 126 Q CB 0.054 28.759 28.738 -0.056 0.000 0.911 126 Q HN 0.345 nan 8.270 nan 0.000 0.418 127 K N -0.666 119.687 120.400 -0.079 0.000 2.148 127 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 127 K C 2.038 178.627 176.600 -0.019 0.000 1.050 127 K CA 1.202 57.438 56.287 -0.084 0.000 0.942 127 K CB 0.088 32.481 32.500 -0.179 0.000 0.724 127 K HN 0.086 nan 8.250 nan 0.000 0.446 128 V N 1.994 121.920 119.914 0.021 0.000 2.261 128 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 128 V C 1.888 177.943 176.094 -0.065 0.000 1.047 128 V CA 1.807 64.132 62.300 0.041 0.000 1.015 128 V CB -0.381 31.546 31.823 0.173 0.000 0.642 128 V HN 0.341 nan 8.190 nan 0.000 0.446 129 E N -0.190 119.971 120.200 -0.065 0.000 2.265 129 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 129 E C 1.753 178.297 176.600 -0.093 0.000 0.996 129 E CA 1.164 57.484 56.400 -0.133 0.000 0.832 129 E CB -0.189 29.505 29.700 -0.010 0.000 0.756 129 E HN 0.607 nan 8.360 nan 0.000 0.491 130 D N 0.735 121.100 120.400 -0.058 0.000 2.149 130 D HA -0.062 4.577 4.640 -0.002 0.000 0.201 130 D C 1.933 178.199 176.300 -0.057 0.000 0.972 130 D CA 1.109 55.078 54.000 -0.052 0.000 0.835 130 D CB -0.141 40.635 40.800 -0.040 0.000 0.966 130 D HN 0.151 nan 8.370 nan 0.000 0.476 131 A N 0.564 123.361 122.820 -0.039 0.000 1.898 131 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 131 A C 2.495 180.055 177.584 -0.039 0.000 1.181 131 A CA 1.065 53.101 52.037 -0.002 0.000 0.620 131 A CB -0.728 18.296 19.000 0.039 0.000 0.819 131 A HN 0.129 nan 8.150 nan 0.000 0.442 132 V N 0.137 119.984 119.914 -0.111 0.000 2.295 132 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 132 V C 2.644 178.675 176.094 -0.106 0.000 1.049 132 V CA 2.278 64.491 62.300 -0.144 0.000 1.024 132 V CB -0.803 30.810 31.823 -0.350 0.000 0.648 132 V HN 0.524 nan 8.190 nan 0.000 0.447 133 R N -0.455 119.980 120.500 -0.107 0.000 2.120 133 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 133 R C 2.263 178.478 176.300 -0.143 0.000 1.123 133 R CA 1.477 57.521 56.100 -0.093 0.000 0.975 133 R CB -0.209 30.047 30.300 -0.073 0.000 0.866 133 R HN 0.604 nan 8.270 nan 0.000 0.446 134 E N -0.725 119.353 120.200 -0.203 0.000 2.230 134 E HA -0.050 4.299 4.350 -0.002 0.000 0.192 134 E C -0.019 176.160 176.600 -0.701 0.000 0.987 134 E CA 0.624 56.782 56.400 -0.403 0.000 0.841 134 E CB 0.375 29.828 29.700 -0.411 0.000 0.783 134 E HN 0.395 nan 8.360 nan 0.000 0.481 135 H N -0.481 118.454 119.070 -0.226 0.000 2.429 135 H HA 0.143 4.699 4.556 -0.001 0.000 0.231 135 H C -2.057 173.169 175.328 -0.170 0.000 1.416 135 H CA -1.514 54.315 56.048 -0.366 0.000 1.443 135 H CB 1.074 30.313 29.762 -0.872 0.000 1.591 135 H HN 0.118 nan 8.280 nan 0.000 0.507 136 P HA -0.074 nan 4.420 nan 0.000 0.233 136 P C 0.776 178.145 177.300 0.115 0.000 1.167 136 P CA 0.780 63.906 63.100 0.043 0.000 0.770 136 P CB 0.395 32.106 31.700 0.019 0.000 0.837 137 D N -2.607 117.900 120.400 0.179 0.000 2.350 137 D HA -0.060 4.579 4.640 -0.002 0.000 0.213 137 D C 0.425 176.939 176.300 0.356 0.000 1.031 137 D CA -0.040 54.101 54.000 0.235 0.000 0.861 137 D CB -0.747 40.189 40.800 0.227 0.000 0.926 137 D HN 0.081 nan 8.370 nan 0.000 0.520 138 Y N 1.406 121.753 120.300 0.078 0.000 2.301 138 Y HA 0.325 4.874 4.550 -0.001 0.000 0.328 138 Y C 1.117 177.053 175.900 0.061 0.000 1.242 138 Y CA -1.443 56.691 58.100 0.058 0.000 1.323 138 Y CB 0.584 39.069 38.460 0.041 0.000 1.266 138 Y HN -0.217 nan 8.280 nan 0.000 0.527 139 R N 1.520 122.124 120.500 0.173 0.000 2.265 139 R HA 0.531 4.870 4.340 -0.002 0.000 0.319 139 R C -1.579 174.797 176.300 0.126 0.000 1.006 139 R CA -0.505 55.673 56.100 0.130 0.000 0.880 139 R CB 0.600 30.959 30.300 0.098 0.000 1.077 139 R HN 0.505 nan 8.270 nan 0.000 0.454 140 V N 5.635 125.620 119.914 0.119 0.000 2.461 140 V HA 0.246 4.365 4.120 -0.002 0.000 0.275 140 V C -0.219 175.892 176.094 0.029 0.000 1.047 140 V CA -0.306 62.057 62.300 0.105 0.000 0.955 140 V CB 1.437 33.349 31.823 0.149 0.000 0.988 140 V HN 0.495 nan 8.190 nan 0.000 0.471 141 V N 5.674 125.612 119.914 0.040 0.000 2.577 141 V HA 0.513 4.632 4.120 -0.002 0.000 0.303 141 V C -0.790 175.414 176.094 0.183 0.000 1.042 141 V CA -0.636 61.641 62.300 -0.039 0.000 0.872 141 V CB 1.860 33.496 31.823 -0.311 0.000 0.998 141 V HN 0.583 nan 8.190 nan 0.000 0.423 142 F N 2.334 122.247 119.950 -0.062 0.000 2.421 142 F HA 0.826 5.352 4.527 -0.002 0.000 0.337 142 F C 0.550 176.348 175.800 -0.004 0.000 1.105 142 F CA -0.805 57.181 58.000 -0.023 0.000 1.049 142 F CB 1.891 40.909 39.000 0.029 0.000 1.139 142 F HN 0.513 nan 8.300 nan 0.000 0.479 143 T N 0.529 115.203 114.554 0.199 0.000 2.821 143 T HA 0.825 5.174 4.350 -0.002 0.000 0.306 143 T C -0.841 173.987 174.700 0.213 0.000 1.313 143 T CA -0.340 61.887 62.100 0.211 0.000 1.012 143 T CB 1.909 70.901 68.868 0.208 0.000 1.298 143 T HN 1.035 nan 8.240 nan 0.000 0.502 144 G N 1.295 110.257 108.800 0.270 0.000 2.411 144 G HA2 0.406 4.365 3.960 -0.002 0.000 0.295 144 G HA3 0.406 4.365 3.960 -0.002 0.000 0.295 144 G C -2.019 173.057 174.900 0.293 0.000 1.542 144 G CA -0.706 44.531 45.100 0.228 0.000 0.814 144 G HN 0.967 nan 8.290 nan 0.000 0.557 145 H N 0.850 120.005 119.070 0.142 0.000 2.457 145 H HA 0.602 5.157 4.556 -0.002 0.000 0.335 145 H C 0.875 176.255 175.328 0.087 0.000 1.115 145 H CA 0.726 56.840 56.048 0.110 0.000 1.219 145 H CB 1.623 31.465 29.762 0.135 0.000 1.471 145 H HN 1.907 nan 8.280 nan 0.000 0.491 146 A N 3.699 126.266 122.820 -0.421 0.000 5.218 146 A HA -0.384 3.935 4.320 -0.002 0.000 0.318 146 A C 1.642 179.064 177.584 -0.270 0.000 1.887 146 A CA 1.508 53.358 52.037 -0.311 0.000 0.712 146 A CB -1.815 16.990 19.000 -0.324 0.000 1.343 146 A HN 0.774 nan 8.150 nan 0.000 0.377 147 L N 0.500 121.553 121.223 -0.284 0.000 2.081 147 L HA 0.060 4.399 4.340 -0.002 0.000 0.212 147 L C 2.409 179.051 176.870 -0.381 0.000 1.080 147 L CA 3.532 58.125 54.840 -0.411 0.000 0.754 147 L CB -1.150 40.730 42.059 -0.298 0.000 0.893 147 L HN 1.291 nan 8.230 nan 0.000 0.433 148 G N -1.044 107.638 108.800 -0.197 0.000 2.418 148 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 148 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 148 G C 1.493 176.336 174.900 -0.095 0.000 1.158 148 G CA 0.509 45.558 45.100 -0.085 0.000 0.771 148 G HN 0.617 nan 8.290 nan 0.000 0.545 149 G N 0.754 109.498 108.800 -0.094 0.000 2.443 149 G HA2 0.140 4.099 3.960 -0.002 0.000 0.219 149 G HA3 0.140 4.099 3.960 -0.002 0.000 0.219 149 G C 1.921 176.707 174.900 -0.190 0.000 1.131 149 G CA 1.383 46.438 45.100 -0.075 0.000 0.775 149 G HN 0.613 nan 8.290 nan 0.000 0.547 150 A N 0.633 123.244 122.820 -0.348 0.000 1.872 150 A HA 0.194 4.513 4.320 -0.002 0.000 0.214 150 A C 2.372 179.682 177.584 -0.457 0.000 1.187 150 A CA 0.897 52.640 52.037 -0.490 0.000 0.614 150 A CB -0.384 17.980 19.000 -1.061 0.000 0.826 150 A HN 0.317 nan 8.150 nan 0.000 0.442 151 L N -0.632 120.260 121.223 -0.551 0.000 2.083 151 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 151 L C 3.068 179.506 176.870 -0.721 0.000 1.083 151 L CA 1.080 55.500 54.840 -0.699 0.000 0.752 151 L CB -0.473 40.946 42.059 -1.067 0.000 0.899 151 L HN 0.458 nan 8.230 nan 0.000 0.433 152 A N -0.742 121.846 122.820 -0.386 0.000 1.930 152 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 152 A C 2.342 179.911 177.584 -0.025 0.000 1.175 152 A CA 2.157 54.180 52.037 -0.024 0.000 0.627 152 A CB -0.751 18.359 19.000 0.185 0.000 0.815 152 A HN 0.363 nan 8.150 nan 0.000 0.443 153 T N -0.350 114.135 114.554 -0.114 0.000 2.737 153 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 153 T C 1.910 176.559 174.700 -0.084 0.000 1.038 153 T CA 1.597 63.635 62.100 -0.103 0.000 1.144 153 T CB -0.369 68.422 68.868 -0.129 0.000 0.866 153 T HN 0.161 nan 8.240 nan 0.000 0.434 154 V N 1.806 121.651 119.914 -0.116 0.000 2.295 154 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 154 V C 2.913 178.756 176.094 -0.417 0.000 1.049 154 V CA 1.670 63.926 62.300 -0.074 0.000 1.024 154 V CB -1.268 30.538 31.823 -0.028 0.000 0.648 154 V HN 0.513 nan 8.190 nan 0.000 0.447 155 A N 0.639 122.960 122.820 -0.831 0.000 1.908 155 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 155 A C 2.412 179.877 177.584 -0.198 0.000 1.181 155 A CA 2.143 53.388 52.037 -1.320 0.000 0.627 155 A CB -1.266 16.860 19.000 -1.456 0.000 0.818 155 A HN 0.535 nan 8.150 nan 0.000 0.445 156 G N -0.676 108.171 108.800 0.078 0.000 2.404 156 G HA2 0.032 3.991 3.960 -0.002 0.000 0.215 156 G HA3 0.032 3.991 3.960 -0.002 0.000 0.215 156 G C 1.783 176.659 174.900 -0.040 0.000 1.174 156 G CA 1.436 46.509 45.100 -0.045 0.000 0.780 156 G HN 0.826 nan 8.290 nan 0.000 0.537 157 A N 0.874 123.713 122.820 0.032 0.000 1.908 157 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 157 A C 2.106 179.826 177.584 0.225 0.000 1.181 157 A CA 2.386 54.540 52.037 0.194 0.000 0.627 157 A CB -0.557 18.691 19.000 0.413 0.000 0.818 157 A HN 0.374 nan 8.150 nan 0.000 0.445 158 D N -0.311 120.184 120.400 0.158 0.000 2.123 158 D HA -0.050 4.589 4.640 -0.002 0.000 0.200 158 D C 1.709 178.134 176.300 0.209 0.000 0.976 158 D CA 1.080 55.206 54.000 0.210 0.000 0.831 158 D CB -0.170 40.835 40.800 0.342 0.000 0.974 158 D HN 0.413 nan 8.370 nan 0.000 0.469 159 L N -0.320 121.022 121.223 0.198 0.000 2.509 159 L HA 0.195 4.534 4.340 -0.002 0.000 0.222 159 L C 1.081 177.940 176.870 -0.018 0.000 1.123 159 L CA -0.093 54.859 54.840 0.187 0.000 0.856 159 L CB 0.015 42.297 42.059 0.370 0.000 0.985 159 L HN -0.145 nan 8.230 nan 0.000 0.456 160 R N 0.126 120.581 120.500 -0.075 0.000 2.738 160 R HA 0.262 4.601 4.340 -0.002 0.000 0.268 160 R C 1.124 177.342 176.300 -0.137 0.000 1.062 160 R CA 0.840 56.829 56.100 -0.185 0.000 1.158 160 R CB 0.131 30.342 30.300 -0.149 0.000 1.046 160 R HN 0.216 nan 8.270 nan 0.000 0.493 161 G N 0.782 109.467 108.800 -0.192 0.000 2.141 161 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.231 161 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.231 161 G C 0.227 175.056 174.900 -0.118 0.000 0.984 161 G CA 0.278 45.309 45.100 -0.115 0.000 0.660 161 G HN 0.774 nan 8.290 nan 0.000 0.525 162 N N -0.021 118.542 118.700 -0.228 0.000 2.321 162 N HA 0.403 5.142 4.740 -0.002 0.000 0.242 162 N C 1.597 177.062 175.510 -0.075 0.000 1.141 162 N CA 0.682 53.658 53.050 -0.124 0.000 0.864 162 N CB -0.201 38.259 38.487 -0.044 0.000 1.100 162 N HN 1.145 nan 8.380 nan 0.000 0.510 163 G N 0.606 109.341 108.800 -0.109 0.000 2.253 163 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.209 163 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.209 163 G C -0.547 174.424 174.900 0.118 0.000 0.997 163 G CA 0.290 45.419 45.100 0.048 0.000 0.640 163 G HN 0.431 nan 8.290 nan 0.000 0.496 164 Y N 0.577 120.886 120.300 0.015 0.000 2.457 164 Y HA 0.773 5.322 4.550 -0.002 0.000 0.343 164 Y C -0.633 175.255 175.900 -0.020 0.000 0.994 164 Y CA -2.334 55.772 58.100 0.010 0.000 1.031 164 Y CB 0.851 39.327 38.460 0.026 0.000 1.246 164 Y HN -0.059 nan 8.280 nan 0.000 0.449 165 D N 3.189 123.613 120.400 0.040 0.000 2.382 165 D HA 0.337 4.976 4.640 -0.002 0.000 0.240 165 D C -0.382 175.896 176.300 -0.037 0.000 1.146 165 D CA 0.472 54.444 54.000 -0.048 0.000 0.897 165 D CB 1.163 41.954 40.800 -0.016 0.000 1.197 165 D HN 0.644 nan 8.370 nan 0.000 0.432 166 I N 1.847 122.316 120.570 -0.167 0.000 2.476 166 I HA 0.120 4.289 4.170 -0.002 0.000 0.281 166 I C -0.461 175.489 176.117 -0.277 0.000 1.040 166 I CA -0.864 60.267 61.300 -0.282 0.000 1.094 166 I CB 1.582 39.253 38.000 -0.548 0.000 1.219 166 I HN -0.022 nan 8.210 nan 0.000 0.450 167 D N 5.200 125.493 120.400 -0.178 0.000 2.304 167 D HA 0.472 5.111 4.640 -0.002 0.000 0.247 167 D C -0.420 175.772 176.300 -0.180 0.000 1.089 167 D CA -0.005 53.907 54.000 -0.147 0.000 0.910 167 D CB 2.446 43.278 40.800 0.053 0.000 1.199 167 D HN 0.044 nan 8.370 nan 0.000 0.426 168 V N 2.340 122.105 119.914 -0.248 0.000 2.588 168 V HA 0.441 4.560 4.120 -0.002 0.000 0.304 168 V C -0.805 175.143 176.094 -0.243 0.000 1.042 168 V CA -0.768 61.446 62.300 -0.144 0.000 0.877 168 V CB 1.339 33.075 31.823 -0.146 0.000 0.996 168 V HN 0.354 nan 8.190 nan 0.000 0.425 169 F N 2.886 122.789 119.950 -0.079 0.000 2.460 169 F HA 0.619 5.144 4.527 -0.002 0.000 0.341 169 F C 0.386 176.068 175.800 -0.197 0.000 1.130 169 F CA -0.425 57.496 58.000 -0.132 0.000 0.962 169 F CB 2.228 41.210 39.000 -0.030 0.000 1.171 169 F HN 0.488 nan 8.300 nan 0.000 0.436 170 S N 2.780 118.321 115.700 -0.265 0.000 2.503 170 S HA 0.707 5.176 4.470 -0.002 0.000 0.301 170 S C -1.532 172.750 174.600 -0.531 0.000 1.087 170 S CA -0.616 57.446 58.200 -0.230 0.000 1.042 170 S CB 1.029 64.146 63.200 -0.139 0.000 1.043 170 S HN 0.440 nan 8.310 nan 0.000 0.489 171 Y N 1.062 121.333 120.300 -0.047 0.000 2.338 171 Y HA 0.600 5.148 4.550 -0.002 0.000 0.328 171 Y C 1.144 176.801 175.900 -0.405 0.000 0.965 171 Y CA -0.231 57.723 58.100 -0.243 0.000 1.208 171 Y CB 1.584 39.884 38.460 -0.266 0.000 1.132 171 Y HN 1.233 nan 8.280 nan 0.000 0.469 172 G N 1.861 110.511 108.800 -0.249 0.000 2.273 172 G HA2 -0.134 3.826 3.960 -0.002 0.000 0.280 172 G HA3 -0.134 3.826 3.960 -0.002 0.000 0.280 172 G C 0.178 175.123 174.900 0.076 0.000 1.047 172 G CA 0.054 45.197 45.100 0.072 0.000 0.869 172 G HN 0.988 nan 8.290 nan 0.000 0.502 173 A N 0.695 123.526 122.820 0.019 0.000 2.401 173 A HA 0.743 5.062 4.320 -0.002 0.000 0.259 173 A C -0.797 176.843 177.584 0.095 0.000 1.103 173 A CA -0.747 51.284 52.037 -0.010 0.000 0.789 173 A CB 0.766 19.735 19.000 -0.052 0.000 1.035 173 A HN 0.323 nan 8.150 nan 0.000 0.491 174 P HA 0.187 nan 4.420 nan 0.000 0.274 174 P C -0.580 176.767 177.300 0.078 0.000 1.256 174 P CA -0.441 62.698 63.100 0.065 0.000 0.795 174 P CB 0.619 32.346 31.700 0.046 0.000 1.038 175 R N -0.154 120.292 120.500 -0.090 0.000 2.643 175 R HA 0.140 4.479 4.340 -0.002 0.000 0.270 175 R C 1.097 177.535 176.300 0.230 0.000 1.061 175 R CA -0.177 55.850 56.100 -0.122 0.000 1.107 175 R CB 0.135 30.312 30.300 -0.204 0.000 0.999 175 R HN 0.357 nan 8.270 nan 0.000 0.460 176 V N -1.745 118.362 119.914 0.322 0.000 3.605 176 V HA 0.441 4.560 4.120 -0.002 0.000 0.284 176 V C 0.597 177.079 176.094 0.648 0.000 1.386 176 V CA 0.721 63.337 62.300 0.526 0.000 1.053 176 V CB 0.564 32.601 31.823 0.356 0.000 0.857 176 V HN 0.884 nan 8.190 nan 0.000 0.436 177 G N 1.156 110.277 108.800 0.535 0.000 2.494 177 G HA2 0.300 4.259 3.960 -0.002 0.000 0.308 177 G HA3 0.300 4.259 3.960 -0.002 0.000 0.308 177 G C -1.023 173.904 174.900 0.045 0.000 1.263 177 G CA -0.425 44.872 45.100 0.327 0.000 0.840 177 G HN 0.602 nan 8.290 nan 0.000 0.479 178 N N -1.188 117.507 118.700 -0.008 0.000 2.374 178 N HA 0.259 4.999 4.740 -0.002 0.000 0.284 178 N C 1.373 176.918 175.510 0.058 0.000 1.280 178 N CA -0.326 52.695 53.050 -0.048 0.000 0.963 178 N CB 1.305 39.746 38.487 -0.077 0.000 1.141 178 N HN 0.560 nan 8.380 nan 0.000 0.565 179 R N -0.528 119.994 120.500 0.036 0.000 2.083 179 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 179 R C 2.173 178.525 176.300 0.087 0.000 1.137 179 R CA 1.827 57.960 56.100 0.054 0.000 0.951 179 R CB -0.792 29.529 30.300 0.034 0.000 0.851 179 R HN 0.744 nan 8.270 nan 0.000 0.434 180 A N 0.414 123.286 122.820 0.087 0.000 1.873 180 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 180 A C 2.067 179.788 177.584 0.228 0.000 1.193 180 A CA 1.526 53.631 52.037 0.113 0.000 0.629 180 A CB -0.941 18.094 19.000 0.059 0.000 0.826 180 A HN 0.514 nan 8.150 nan 0.000 0.447 181 F N 0.903 120.878 119.950 0.041 0.000 2.216 181 F HA -0.044 4.482 4.527 -0.001 0.000 0.300 181 F C 2.531 178.411 175.800 0.134 0.000 1.085 181 F CA 0.545 58.600 58.000 0.092 0.000 1.326 181 F CB -0.820 38.216 39.000 0.059 0.000 1.027 181 F HN 0.267 nan 8.300 nan 0.000 0.497 182 A N -0.128 122.766 122.820 0.123 0.000 1.898 182 A HA -0.167 4.153 4.320 -0.002 0.000 0.216 182 A C 2.196 179.791 177.584 0.018 0.000 1.181 182 A CA 1.571 53.605 52.037 -0.005 0.000 0.620 182 A CB -0.754 18.266 19.000 0.033 0.000 0.819 182 A HN 0.469 nan 8.150 nan 0.000 0.442 183 E N -1.311 118.939 120.200 0.083 0.000 2.077 183 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 183 E C 1.777 178.438 176.600 0.102 0.000 0.989 183 E CA 1.293 57.738 56.400 0.075 0.000 0.800 183 E CB -0.279 29.474 29.700 0.088 0.000 0.746 183 E HN 0.722 nan 8.360 nan 0.000 0.452 184 F N 1.294 121.266 119.950 0.037 0.000 2.134 184 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 184 F C 1.985 177.773 175.800 -0.021 0.000 1.097 184 F CA 1.132 59.161 58.000 0.048 0.000 1.264 184 F CB 0.026 39.127 39.000 0.168 0.000 1.001 184 F HN -0.072 nan 8.300 nan 0.000 0.479 185 L N -0.433 120.744 121.223 -0.078 0.000 2.353 185 L HA -0.190 4.149 4.340 -0.002 0.000 0.220 185 L C 2.066 178.787 176.870 -0.249 0.000 1.133 185 L CA 1.361 56.047 54.840 -0.257 0.000 0.798 185 L CB -0.691 41.175 42.059 -0.322 0.000 0.922 185 L HN 0.191 nan 8.230 nan 0.000 0.445 186 T N -1.442 113.006 114.554 -0.177 0.000 2.978 186 T HA -0.054 4.295 4.350 -0.002 0.000 0.262 186 T C 1.557 176.152 174.700 -0.175 0.000 1.063 186 T CA 1.358 63.367 62.100 -0.151 0.000 1.140 186 T CB 0.246 69.062 68.868 -0.088 0.000 0.886 186 T HN 0.345 nan 8.240 nan 0.000 0.470 187 V N -1.066 118.724 119.914 -0.207 0.000 3.556 187 V HA 0.374 4.493 4.120 -0.002 0.000 0.287 187 V C 0.627 176.554 176.094 -0.279 0.000 1.422 187 V CA -0.495 61.690 62.300 -0.191 0.000 1.038 187 V CB -0.383 31.375 31.823 -0.109 0.000 0.850 187 V HN 0.279 nan 8.190 nan 0.000 0.437 188 Q N 2.465 121.975 119.800 -0.485 0.000 2.361 188 Q HA 0.262 4.601 4.340 -0.002 0.000 0.276 188 Q C 0.540 176.346 176.000 -0.324 0.000 1.022 188 Q CA 0.872 56.333 55.803 -0.569 0.000 0.898 188 Q CB 0.908 29.078 28.738 -0.947 0.000 1.246 188 Q HN 0.778 nan 8.270 nan 0.000 0.410 189 T N -0.098 114.320 114.554 -0.227 0.000 2.920 189 T HA 0.597 4.946 4.350 -0.002 0.000 0.292 189 T C 0.804 175.408 174.700 -0.161 0.000 1.093 189 T CA -0.214 61.787 62.100 -0.165 0.000 0.944 189 T CB 0.676 69.479 68.868 -0.108 0.000 1.605 189 T HN 1.068 nan 8.240 nan 0.000 0.590 190 G N -0.722 108.002 108.800 -0.127 0.000 2.198 190 G HA2 0.371 4.330 3.960 -0.002 0.000 0.257 190 G HA3 0.371 4.330 3.960 -0.002 0.000 0.257 190 G C 0.604 175.411 174.900 -0.156 0.000 1.042 190 G CA 0.147 45.168 45.100 -0.132 0.000 0.791 190 G HN 2.237 nan 8.290 nan 0.000 0.502 191 G N -2.622 106.089 108.800 -0.148 0.000 2.334 191 G HA2 0.534 4.493 3.960 -0.002 0.000 0.566 191 G HA3 0.534 4.493 3.960 -0.002 0.000 0.566 191 G C -0.599 174.168 174.900 -0.220 0.000 1.413 191 G CA 0.138 45.139 45.100 -0.165 0.000 0.993 191 G HN 1.323 nan 8.290 nan 0.000 0.642 192 T N 0.936 115.331 114.554 -0.265 0.000 2.856 192 T HA 0.657 5.006 4.350 -0.002 0.000 0.283 192 T C 0.072 174.408 174.700 -0.608 0.000 1.008 192 T CA -0.540 61.292 62.100 -0.446 0.000 0.997 192 T CB 1.785 70.324 68.868 -0.548 0.000 0.992 192 T HN 0.658 nan 8.240 nan 0.000 0.454 193 L N 3.634 124.498 121.223 -0.599 0.000 2.275 193 L HA 0.488 4.827 4.340 -0.002 0.000 0.288 193 L C -1.383 175.082 176.870 -0.676 0.000 1.046 193 L CA -0.831 53.691 54.840 -0.529 0.000 0.805 193 L CB 0.462 42.318 42.059 -0.340 0.000 1.193 193 L HN 0.725 nan 8.230 nan 0.000 0.426 194 Y N 4.552 124.587 120.300 -0.443 0.000 2.464 194 Y HA 0.372 4.921 4.550 -0.002 0.000 0.326 194 Y C 0.089 175.779 175.900 -0.350 0.000 0.969 194 Y CA -0.595 57.265 58.100 -0.401 0.000 1.270 194 Y CB 0.903 38.925 38.460 -0.730 0.000 1.103 194 Y HN 0.480 nan 8.280 nan 0.000 0.491 195 R N 4.497 124.974 120.500 -0.038 0.000 2.204 195 R HA 0.550 4.890 4.340 -0.002 0.000 0.341 195 R C -1.288 175.000 176.300 -0.020 0.000 1.035 195 R CA -0.296 55.747 56.100 -0.095 0.000 0.887 195 R CB 0.161 30.399 30.300 -0.103 0.000 1.114 195 R HN 0.696 nan 8.270 nan 0.000 0.473 196 I N 4.255 124.743 120.570 -0.136 0.000 2.336 196 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 196 I C 0.362 176.641 176.117 0.271 0.000 0.991 196 I CA -0.365 60.944 61.300 0.015 0.000 1.227 196 I CB 1.950 39.820 38.000 -0.216 0.000 1.366 196 I HN 0.648 nan 8.210 nan 0.000 0.466 197 T N 1.474 116.274 114.554 0.410 0.000 2.930 197 T HA 0.433 4.782 4.350 -0.002 0.000 0.290 197 T C -0.863 174.153 174.700 0.526 0.000 1.052 197 T CA -0.755 61.679 62.100 0.558 0.000 1.017 197 T CB 1.937 71.040 68.868 0.391 0.000 1.137 197 T HN 0.601 nan 8.240 nan 0.000 0.511 198 H N 1.370 120.602 119.070 0.269 0.000 2.658 198 H HA 0.345 4.900 4.556 -0.002 0.000 0.337 198 H C 1.102 176.514 175.328 0.141 0.000 1.009 198 H CA 0.151 56.144 56.048 -0.093 0.000 1.231 198 H CB 1.438 30.761 29.762 -0.733 0.000 1.508 198 H HN 1.226 nan 8.280 nan 0.000 0.517 199 T N 2.897 117.256 114.554 -0.324 0.000 6.609 199 T HA -0.410 3.939 4.350 -0.002 0.000 0.204 199 T C 1.005 175.875 174.700 0.283 0.000 1.650 199 T CA 1.931 63.985 62.100 -0.077 0.000 1.250 199 T CB -1.188 67.411 68.868 -0.449 0.000 1.462 199 T HN 0.798 nan 8.240 nan 0.000 0.418 200 N N 1.977 120.731 118.700 0.089 0.000 2.328 200 N HA 0.228 4.967 4.740 -0.002 0.000 0.247 200 N C -0.482 175.103 175.510 0.126 0.000 1.165 200 N CA 0.183 53.306 53.050 0.122 0.000 0.873 200 N CB -0.135 38.403 38.487 0.085 0.000 1.125 200 N HN 0.779 nan 8.380 nan 0.000 0.513 201 D N 1.167 121.672 120.400 0.176 0.000 2.658 201 D HA -0.129 4.510 4.640 -0.002 0.000 0.230 201 D C 1.119 177.537 176.300 0.197 0.000 1.118 201 D CA 0.047 54.206 54.000 0.264 0.000 0.848 201 D CB 0.618 41.681 40.800 0.439 0.000 1.160 201 D HN 0.327 nan 8.370 nan 0.000 0.497 202 I N 3.931 124.588 120.570 0.146 0.000 2.493 202 I HA -0.223 3.946 4.170 -0.002 0.000 0.254 202 I C 1.783 177.932 176.117 0.053 0.000 1.160 202 I CA 0.555 61.903 61.300 0.079 0.000 1.445 202 I CB 0.317 38.350 38.000 0.054 0.000 1.086 202 I HN 0.358 nan 8.210 nan 0.000 0.433 203 V N 2.142 122.075 119.914 0.031 0.000 2.295 203 V HA -0.135 3.984 4.120 -0.002 0.000 0.246 203 V C -0.499 175.638 176.094 0.072 0.000 1.049 203 V CA 1.850 64.135 62.300 -0.023 0.000 1.024 203 V CB -2.203 29.488 31.823 -0.220 0.000 0.648 203 V HN 0.382 nan 8.190 nan 0.000 0.447 204 P HA -0.073 nan 4.420 nan 0.000 0.231 204 P C 1.179 178.629 177.300 0.250 0.000 1.158 204 P CA 1.046 64.310 63.100 0.273 0.000 0.763 204 P CB -0.156 31.693 31.700 0.247 0.000 0.805 205 R N -1.210 119.352 120.500 0.103 0.000 2.334 205 R HA 0.252 4.591 4.340 -0.002 0.000 0.216 205 R C 0.363 176.630 176.300 -0.055 0.000 0.905 205 R CA -0.000 56.116 56.100 0.028 0.000 1.064 205 R CB -0.026 30.280 30.300 0.010 0.000 1.046 205 R HN 0.245 nan 8.270 nan 0.000 0.508 206 L N 0.829 122.018 121.223 -0.057 0.000 2.333 206 L HA 0.512 4.851 4.340 -0.002 0.000 0.269 206 L C -2.437 174.319 176.870 -0.190 0.000 1.010 206 L CA -2.701 52.063 54.840 -0.127 0.000 0.818 206 L CB 1.711 43.728 42.059 -0.068 0.000 1.306 206 L HN -0.268 nan 8.230 nan 0.000 0.430 207 P HA 0.196 nan 4.420 nan 0.000 0.274 207 P C -2.594 174.511 177.300 -0.325 0.000 1.246 207 P CA -1.378 61.486 63.100 -0.393 0.000 0.795 207 P CB -0.150 31.160 31.700 -0.650 0.000 1.006 208 P HA 0.118 nan 4.420 nan 0.000 0.272 208 P C 0.712 177.901 177.300 -0.186 0.000 1.223 208 P CA 0.069 62.953 63.100 -0.360 0.000 0.784 208 P CB 0.818 32.151 31.700 -0.612 0.000 0.923 209 R N 1.352 121.791 120.500 -0.102 0.000 2.127 209 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 209 R C 1.580 177.895 176.300 0.025 0.000 1.134 209 R CA 1.699 57.799 56.100 -0.000 0.000 0.975 209 R CB -0.300 29.992 30.300 -0.014 0.000 0.865 209 R HN 0.557 nan 8.270 nan 0.000 0.447 210 E N -0.416 119.743 120.200 -0.068 0.000 2.409 210 E HA -0.091 4.258 4.350 -0.002 0.000 0.198 210 E C 0.948 177.680 176.600 0.219 0.000 1.024 210 E CA 0.769 57.170 56.400 0.000 0.000 0.861 210 E CB -0.058 29.586 29.700 -0.093 0.000 0.788 210 E HN 0.393 nan 8.360 nan 0.000 0.521 211 F N -0.912 119.087 119.950 0.082 0.000 2.765 211 F HA 0.216 4.742 4.527 -0.001 0.000 0.302 211 F C 1.285 177.195 175.800 0.183 0.000 1.111 211 F CA -0.094 57.992 58.000 0.142 0.000 1.359 211 F CB 0.694 39.776 39.000 0.137 0.000 1.097 211 F HN 0.168 nan 8.300 nan 0.000 0.577 212 G N 0.115 109.087 108.800 0.287 0.000 2.134 212 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.209 212 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.209 212 G C -0.398 174.502 174.900 -0.001 0.000 0.993 212 G CA -0.609 44.552 45.100 0.101 0.000 0.669 212 G HN 0.342 nan 8.290 nan 0.000 0.519 213 Y N 0.549 120.891 120.300 0.071 0.000 2.419 213 Y HA 0.709 5.258 4.550 -0.002 0.000 0.328 213 Y C 0.830 176.723 175.900 -0.011 0.000 1.162 213 Y CA -0.231 57.894 58.100 0.041 0.000 1.174 213 Y CB 2.168 40.646 38.460 0.030 0.000 1.228 213 Y HN 0.144 nan 8.280 nan 0.000 0.473 214 S N 0.352 116.123 115.700 0.118 0.000 2.595 214 S HA 0.402 4.871 4.470 -0.002 0.000 0.281 214 S C -1.618 172.983 174.600 0.002 0.000 1.117 214 S CA -0.825 57.403 58.200 0.047 0.000 0.873 214 S CB 1.168 64.399 63.200 0.053 0.000 1.108 214 S HN 0.494 nan 8.310 nan 0.000 0.477 215 H N 1.318 120.409 119.070 0.036 0.000 2.463 215 H HA 0.494 5.050 4.556 -0.001 0.000 0.332 215 H C 0.254 175.562 175.328 -0.034 0.000 1.127 215 H CA -0.417 55.631 56.048 0.000 0.000 1.238 215 H CB 1.545 31.301 29.762 -0.011 0.000 1.478 215 H HN 0.714 nan 8.280 nan 0.000 0.499 216 S N 1.547 117.310 115.700 0.106 0.000 2.614 216 S HA 0.281 4.750 4.470 -0.002 0.000 0.265 216 S C 0.508 175.087 174.600 -0.035 0.000 1.303 216 S CA -0.783 57.409 58.200 -0.012 0.000 1.000 216 S CB 1.436 64.581 63.200 -0.092 0.000 0.935 216 S HN 0.504 nan 8.310 nan 0.000 0.551 217 S N 1.439 117.102 115.700 -0.061 0.000 2.532 217 S HA 0.749 5.218 4.470 -0.002 0.000 0.301 217 S C -2.656 171.886 174.600 -0.097 0.000 1.083 217 S CA -1.678 56.475 58.200 -0.077 0.000 1.025 217 S CB 1.046 64.209 63.200 -0.063 0.000 1.056 217 S HN 0.723 nan 8.310 nan 0.000 0.494 218 P HA 0.419 nan 4.420 nan 0.000 0.310 218 P C -1.342 175.870 177.300 -0.146 0.000 1.309 218 P CA -0.510 62.506 63.100 -0.139 0.000 0.769 218 P CB 0.620 32.202 31.700 -0.198 0.000 1.327 219 E N -0.536 119.542 120.200 -0.202 0.000 2.234 219 E HA 0.307 4.656 4.350 -0.002 0.000 0.266 219 E C -1.485 175.020 176.600 -0.159 0.000 0.877 219 E CA -0.633 55.694 56.400 -0.121 0.000 0.758 219 E CB 0.974 30.604 29.700 -0.117 0.000 1.170 219 E HN 0.272 nan 8.360 nan 0.000 0.415 220 Y N 3.314 123.685 120.300 0.117 0.000 2.434 220 Y HA 0.253 4.802 4.550 -0.002 0.000 0.341 220 Y C -0.574 175.500 175.900 0.289 0.000 0.965 220 Y CA -0.643 57.595 58.100 0.229 0.000 1.205 220 Y CB 0.602 39.208 38.460 0.244 0.000 1.121 220 Y HN 0.469 nan 8.280 nan 0.000 0.507 221 W N 6.764 128.172 121.300 0.179 0.000 2.314 221 W HA 0.583 5.242 4.660 -0.001 0.000 0.310 221 W C -1.151 175.459 176.519 0.151 0.000 1.075 221 W CA -1.862 55.562 57.345 0.131 0.000 1.253 221 W CB 0.410 29.906 29.460 0.059 0.000 1.238 221 W HN 0.388 nan 8.180 nan 0.000 0.440 222 I N 7.799 128.330 120.570 -0.066 0.000 2.416 222 I HA 0.084 4.253 4.170 -0.002 0.000 0.288 222 I C 1.050 176.815 176.117 -0.586 0.000 1.051 222 I CA 0.072 61.253 61.300 -0.198 0.000 1.375 222 I CB 1.042 38.986 38.000 -0.092 0.000 1.407 222 I HN 0.461 nan 8.210 nan 0.000 0.516 223 K N 3.178 123.233 120.400 -0.575 0.000 2.354 223 K HA 0.093 4.412 4.320 -0.002 0.000 0.194 223 K C 0.658 177.054 176.600 -0.339 0.000 1.045 223 K CA 0.021 55.869 56.287 -0.731 0.000 1.026 223 K CB 0.326 32.409 32.500 -0.695 0.000 0.866 223 K HN 0.733 nan 8.250 nan 0.000 0.530 224 S N 0.705 116.310 115.700 -0.159 0.000 2.579 224 S HA 0.282 4.751 4.470 -0.002 0.000 0.275 224 S C 0.757 175.387 174.600 0.050 0.000 1.345 224 S CA -0.777 57.397 58.200 -0.044 0.000 1.031 224 S CB 1.148 64.355 63.200 0.012 0.000 0.892 224 S HN 0.227 nan 8.310 nan 0.000 0.529 225 G N 0.760 109.568 108.800 0.014 0.000 2.653 225 G HA2 0.428 4.387 3.960 -0.002 0.000 0.265 225 G HA3 0.428 4.387 3.960 -0.002 0.000 0.265 225 G C -0.223 174.698 174.900 0.035 0.000 1.237 225 G CA -0.766 44.341 45.100 0.011 0.000 0.946 225 G HN 0.780 nan 8.290 nan 0.000 0.522 226 T N 0.995 115.528 114.554 -0.036 0.000 2.888 226 T HA 0.225 4.574 4.350 -0.002 0.000 0.301 226 T C 1.235 175.461 174.700 -0.789 0.000 1.001 226 T CA 0.423 62.364 62.100 -0.266 0.000 1.147 226 T CB 0.192 69.019 68.868 -0.069 0.000 0.931 226 T HN 0.622 nan 8.240 nan 0.000 0.541 227 L N 0.971 121.005 121.223 -1.981 0.000 4.937 227 L HA -0.161 4.178 4.340 -0.002 0.000 0.422 227 L C 0.029 176.226 176.870 -1.122 0.000 1.059 227 L CA 0.040 53.620 54.840 -2.099 0.000 1.111 227 L CB -1.916 39.589 42.059 -0.924 0.000 2.033 227 L HN 0.412 nan 8.230 nan 0.000 0.708 228 V N 0.357 119.897 119.914 -0.623 0.000 2.427 228 V HA 0.402 4.521 4.120 -0.002 0.000 0.286 228 V C -1.763 174.531 176.094 0.333 0.000 1.034 228 V CA -1.392 60.881 62.300 -0.044 0.000 0.893 228 V CB 1.605 33.407 31.823 -0.036 0.000 0.982 228 V HN -0.146 nan 8.190 nan 0.000 0.452 229 P HA 0.077 nan 4.420 nan 0.000 0.265 229 P C -0.606 176.812 177.300 0.197 0.000 1.193 229 P CA 0.101 63.362 63.100 0.267 0.000 0.765 229 P CB 0.372 32.174 31.700 0.171 0.000 0.823 230 V N 3.478 123.512 119.914 0.199 0.000 2.465 230 V HA 0.382 4.501 4.120 -0.002 0.000 0.279 230 V C 0.845 177.128 176.094 0.314 0.000 1.045 230 V CA -0.168 62.243 62.300 0.185 0.000 0.938 230 V CB 0.986 32.797 31.823 -0.020 0.000 0.986 230 V HN 0.688 nan 8.190 nan 0.000 0.467 231 T N 1.638 116.270 114.554 0.131 0.000 2.950 231 T HA 0.434 4.783 4.350 -0.002 0.000 0.288 231 T C 1.021 175.660 174.700 -0.102 0.000 1.035 231 T CA -0.783 61.241 62.100 -0.126 0.000 1.028 231 T CB 1.562 70.359 68.868 -0.118 0.000 1.109 231 T HN 0.711 nan 8.240 nan 0.000 0.514 232 R N 1.094 121.359 120.500 -0.392 0.000 2.189 232 R HA -0.040 4.299 4.340 -0.002 0.000 0.223 232 R C 1.656 177.976 176.300 0.033 0.000 1.092 232 R CA 1.181 57.237 56.100 -0.073 0.000 0.989 232 R CB -0.614 29.583 30.300 -0.172 0.000 0.876 232 R HN 0.723 nan 8.270 nan 0.000 0.457 233 N N 0.867 119.551 118.700 -0.026 0.000 2.381 233 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 233 N C 0.276 175.801 175.510 0.024 0.000 1.025 233 N CA 0.899 53.952 53.050 0.004 0.000 0.888 233 N CB 0.025 38.499 38.487 -0.021 0.000 0.965 233 N HN 0.307 nan 8.380 nan 0.000 0.438 234 D N 0.290 120.710 120.400 0.033 0.000 2.349 234 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 234 D C 0.240 176.552 176.300 0.019 0.000 1.029 234 D CA 0.402 54.405 54.000 0.005 0.000 0.879 234 D CB 0.728 41.528 40.800 0.000 0.000 0.906 234 D HN 0.369 nan 8.370 nan 0.000 0.528 235 I N 1.453 122.101 120.570 0.130 0.000 2.378 235 I HA 0.206 4.376 4.170 -0.002 0.000 0.291 235 I C -0.045 176.217 176.117 0.242 0.000 0.992 235 I CA -1.091 60.340 61.300 0.218 0.000 1.154 235 I CB 2.200 40.448 38.000 0.415 0.000 1.315 235 I HN -0.309 nan 8.210 nan 0.000 0.448 236 V N 3.026 123.090 119.914 0.250 0.000 2.769 236 V HA 0.543 4.662 4.120 -0.002 0.000 0.312 236 V C -0.499 175.723 176.094 0.214 0.000 1.061 236 V CA -0.921 61.521 62.300 0.238 0.000 0.931 236 V CB 1.873 33.822 31.823 0.210 0.000 1.010 236 V HN 0.802 nan 8.190 nan 0.000 0.433 237 K N 3.961 124.417 120.400 0.095 0.000 2.248 237 K HA 0.616 4.935 4.320 -0.002 0.000 0.281 237 K C -1.139 175.410 176.600 -0.085 0.000 1.054 237 K CA -0.518 55.683 56.287 -0.143 0.000 0.903 237 K CB 0.796 33.200 32.500 -0.160 0.000 1.077 237 K HN 0.819 nan 8.250 nan 0.000 0.474 238 I N 4.315 124.812 120.570 -0.123 0.000 2.362 238 I HA 0.186 4.355 4.170 -0.002 0.000 0.289 238 I C 0.032 176.079 176.117 -0.116 0.000 0.994 238 I CA -0.593 60.656 61.300 -0.084 0.000 1.158 238 I CB 1.612 39.565 38.000 -0.078 0.000 1.315 238 I HN 0.522 nan 8.210 nan 0.000 0.451 239 E N 4.512 124.661 120.200 -0.084 0.000 2.214 239 E HA 0.696 5.046 4.350 -0.002 0.000 0.274 239 E C -0.105 176.457 176.600 -0.062 0.000 0.977 239 E CA -0.418 55.936 56.400 -0.077 0.000 0.827 239 E CB 2.085 31.751 29.700 -0.055 0.000 1.130 239 E HN 0.835 nan 8.360 nan 0.000 0.394 240 G N 2.074 110.841 108.800 -0.056 0.000 2.885 240 G HA2 -0.139 3.821 3.960 -0.002 0.000 0.685 240 G HA3 -0.139 3.821 3.960 -0.002 0.000 0.685 240 G C -0.397 174.483 174.900 -0.035 0.000 1.216 240 G CA -1.002 44.073 45.100 -0.041 0.000 0.790 240 G HN 0.421 nan 8.290 nan 0.000 0.631 241 I N 2.235 122.793 120.570 -0.020 0.000 2.668 241 I HA 0.045 4.214 4.170 -0.002 0.000 0.285 241 I C 0.654 176.775 176.117 0.006 0.000 1.168 241 I CA 0.538 61.837 61.300 -0.001 0.000 1.424 241 I CB 0.346 38.350 38.000 0.006 0.000 1.377 241 I HN 0.690 nan 8.210 nan 0.000 0.560 242 D N 3.838 124.256 120.400 0.030 0.000 2.708 242 D HA -0.167 4.472 4.640 -0.002 0.000 0.236 242 D C 0.307 176.603 176.300 -0.007 0.000 1.146 242 D CA 0.863 54.883 54.000 0.033 0.000 0.662 242 D CB -0.758 40.058 40.800 0.026 0.000 1.059 242 D HN 0.700 nan 8.370 nan 0.000 0.428 243 A N 0.232 123.033 122.820 -0.031 0.000 2.445 243 A HA 0.407 4.726 4.320 -0.002 0.000 0.242 243 A C 1.543 179.072 177.584 -0.093 0.000 1.075 243 A CA 0.734 52.733 52.037 -0.064 0.000 0.777 243 A CB 0.442 19.392 19.000 -0.083 0.000 1.013 243 A HN 0.314 nan 8.150 nan 0.000 0.493 244 T N -0.890 113.601 114.554 -0.104 0.000 3.092 244 T HA 0.249 4.598 4.350 -0.002 0.000 0.258 244 T C 1.303 175.882 174.700 -0.200 0.000 1.031 244 T CA 0.666 62.687 62.100 -0.133 0.000 0.925 244 T CB 0.194 69.007 68.868 -0.092 0.000 1.036 244 T HN 0.825 nan 8.240 nan 0.000 0.544 245 G N 0.645 109.318 108.800 -0.212 0.000 2.572 245 G HA2 0.421 4.380 3.960 -0.002 0.000 0.216 245 G HA3 0.421 4.380 3.960 -0.002 0.000 0.216 245 G C 0.838 175.398 174.900 -0.566 0.000 1.133 245 G CA 0.319 45.264 45.100 -0.259 0.000 0.791 245 G HN 0.672 nan 8.290 nan 0.000 0.538 246 G N 0.370 108.709 108.800 -0.767 0.000 3.306 246 G HA2 0.122 4.081 3.960 -0.002 0.000 0.202 246 G HA3 0.122 4.081 3.960 -0.002 0.000 0.202 246 G C 1.040 174.940 174.900 -1.667 0.000 1.673 246 G CA 0.472 44.559 45.100 -1.689 0.000 0.776 246 G HN 0.216 nan 8.290 nan 0.000 0.740 247 N N 0.279 118.346 118.700 -1.056 0.000 2.309 247 N HA -0.099 4.640 4.740 -0.002 0.000 0.182 247 N C 1.053 176.436 175.510 -0.211 0.000 1.018 247 N CA 0.760 53.593 53.050 -0.361 0.000 0.876 247 N CB -0.153 38.317 38.487 -0.029 0.000 0.972 247 N HN 0.382 nan 8.380 nan 0.000 0.434 248 N N 0.650 119.213 118.700 -0.228 0.000 3.178 248 N HA 0.006 4.745 4.740 -0.002 0.000 0.300 248 N C -1.105 174.326 175.510 -0.133 0.000 1.242 248 N CA -0.050 52.933 53.050 -0.112 0.000 1.192 248 N CB 0.069 38.522 38.487 -0.057 0.000 1.463 248 N HN 0.364 nan 8.380 nan 0.000 0.539 249 Q N 1.010 120.738 119.800 -0.120 0.000 2.387 249 Q HA 0.366 4.705 4.340 -0.002 0.000 0.273 249 Q C -2.360 173.607 176.000 -0.055 0.000 1.089 249 Q CA -1.968 53.774 55.803 -0.101 0.000 0.824 249 Q CB 2.265 30.932 28.738 -0.118 0.000 1.367 249 Q HN 0.368 nan 8.270 nan 0.000 0.443 250 P HA 0.051 nan 4.420 nan 0.000 0.226 250 P C -1.480 175.809 177.300 -0.019 0.000 1.783 250 P CA 0.075 63.156 63.100 -0.031 0.000 0.980 250 P CB -0.401 31.282 31.700 -0.029 0.000 1.967 251 N N -0.124 118.568 118.700 -0.013 0.000 2.761 251 N HA 0.355 5.094 4.740 -0.002 0.000 0.283 251 N C -0.537 174.975 175.510 0.004 0.000 1.377 251 N CA -1.342 51.708 53.050 -0.000 0.000 0.791 251 N CB 0.544 39.037 38.487 0.011 0.000 1.540 251 N HN -0.157 nan 8.380 nan 0.000 0.539 252 I N 0.768 121.344 120.570 0.010 0.000 2.556 252 I HA 0.176 4.345 4.170 -0.002 0.000 0.284 252 I C -1.846 174.285 176.117 0.023 0.000 1.114 252 I CA -1.256 60.051 61.300 0.013 0.000 1.418 252 I CB 0.338 38.346 38.000 0.012 0.000 1.394 252 I HN 0.461 nan 8.210 nan 0.000 0.552 253 P HA 0.300 nan 4.420 nan 0.000 0.279 253 P C -1.327 176.004 177.300 0.052 0.000 1.282 253 P CA -0.351 62.775 63.100 0.043 0.000 0.788 253 P CB 0.746 32.468 31.700 0.038 0.000 1.139 254 D N -1.627 118.819 120.400 0.076 0.000 2.947 254 D HA 0.316 4.955 4.640 -0.002 0.000 0.224 254 D C 0.411 176.789 176.300 0.131 0.000 1.230 254 D CA -0.481 53.571 54.000 0.086 0.000 0.871 254 D CB 1.149 41.995 40.800 0.076 0.000 1.671 254 D HN 0.087 nan 8.370 nan 0.000 0.507 255 I N 3.034 123.684 120.570 0.132 0.000 2.494 255 I HA 0.097 4.266 4.170 -0.002 0.000 0.250 255 I C -0.983 175.280 176.117 0.243 0.000 1.112 255 I CA -0.239 61.170 61.300 0.183 0.000 1.438 255 I CB -0.548 37.536 38.000 0.141 0.000 1.111 255 I HN 0.403 nan 8.210 nan 0.000 0.431 256 P HA -0.161 nan 4.420 nan 0.000 0.219 256 P C 1.312 178.765 177.300 0.255 0.000 1.146 256 P CA 1.361 64.572 63.100 0.185 0.000 0.808 256 P CB -0.022 31.741 31.700 0.106 0.000 0.779 257 A N -0.948 122.037 122.820 0.276 0.000 2.067 257 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 257 A C 2.119 180.035 177.584 0.553 0.000 1.158 257 A CA 1.468 53.740 52.037 0.392 0.000 0.661 257 A CB -1.576 17.545 19.000 0.202 0.000 0.801 257 A HN 0.216 nan 8.150 nan 0.000 0.452 258 H N -1.074 118.243 119.070 0.411 0.000 2.521 258 H HA 0.078 4.633 4.556 -0.002 0.000 0.286 258 H C 0.938 176.616 175.328 0.584 0.000 1.034 258 H CA 0.991 57.366 56.048 0.544 0.000 1.278 258 H CB 0.043 30.043 29.762 0.396 0.000 1.386 258 H HN 0.282 nan 8.280 nan 0.000 0.567 259 L N -0.406 121.009 121.223 0.320 0.000 2.628 259 L HA 0.135 4.474 4.340 -0.002 0.000 0.229 259 L C -0.260 176.719 176.870 0.182 0.000 1.137 259 L CA 0.172 55.098 54.840 0.144 0.000 0.909 259 L CB -0.245 41.908 42.059 0.157 0.000 1.137 259 L HN 0.432 nan 8.230 nan 0.000 0.470 260 W N 0.198 121.479 121.300 -0.033 0.000 2.485 260 W HA 0.278 4.937 4.660 -0.001 0.000 0.297 260 W C -1.557 174.644 176.519 -0.530 0.000 0.999 260 W CA -0.557 56.646 57.345 -0.237 0.000 1.512 260 W CB 0.977 30.284 29.460 -0.256 0.000 1.322 260 W HN -0.035 nan 8.180 nan 0.000 0.419 261 Y N 6.772 126.733 120.300 -0.565 0.000 2.805 261 Y HA 0.202 4.751 4.550 -0.001 0.000 0.339 261 Y C 0.253 175.913 175.900 -0.401 0.000 1.012 261 Y CA -0.593 57.251 58.100 -0.426 0.000 1.262 261 Y CB -0.095 38.321 38.460 -0.073 0.000 1.100 261 Y HN 0.397 nan 8.280 nan 0.000 0.559 262 F N -0.654 118.904 119.950 -0.653 0.000 2.558 262 F HA -0.295 4.231 4.527 -0.001 0.000 0.554 262 F C 1.085 176.331 175.800 -0.923 0.000 0.517 262 F CA 1.293 58.941 58.000 -0.586 0.000 1.084 262 F CB -1.394 37.371 39.000 -0.391 0.000 1.821 262 F HN 0.585 nan 8.300 nan 0.000 0.262 263 G N -0.702 107.392 108.800 -1.176 0.000 2.430 263 G HA2 0.529 4.488 3.960 -0.002 0.000 0.300 263 G HA3 0.529 4.488 3.960 -0.002 0.000 0.300 263 G C -1.345 172.942 174.900 -1.021 0.000 1.330 263 G CA -0.800 43.456 45.100 -1.407 0.000 0.813 263 G HN 0.188 nan 8.290 nan 0.000 0.487 264 L N 0.568 121.518 121.223 -0.455 0.000 2.499 264 L HA 0.416 4.755 4.340 -0.002 0.000 0.273 264 L C 0.043 176.771 176.870 -0.236 0.000 1.195 264 L CA 0.227 55.006 54.840 -0.102 0.000 0.882 264 L CB 0.594 42.680 42.059 0.045 0.000 1.133 264 L HN 0.458 nan 8.230 nan 0.000 0.483 265 I N 2.002 122.404 120.570 -0.280 0.000 2.619 265 I HA 0.547 4.716 4.170 -0.002 0.000 0.292 265 I C 0.639 176.381 176.117 -0.624 0.000 1.100 265 I CA 0.105 61.121 61.300 -0.474 0.000 1.043 265 I CB 1.788 39.411 38.000 -0.629 0.000 1.239 265 I HN 0.703 nan 8.210 nan 0.000 0.420 266 G N 3.302 111.541 108.800 -0.935 0.000 2.175 266 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 266 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 266 G C 0.511 175.028 174.900 -0.640 0.000 0.982 266 G CA 0.553 44.831 45.100 -1.368 0.000 0.641 266 G HN 0.859 nan 8.290 nan 0.000 0.527 267 T N -3.177 111.161 114.554 -0.361 0.000 3.044 267 T HA 0.403 4.752 4.350 -0.002 0.000 0.260 267 T C 1.288 175.957 174.700 -0.052 0.000 1.019 267 T CA 0.593 62.615 62.100 -0.129 0.000 0.921 267 T CB 0.222 69.052 68.868 -0.064 0.000 1.053 267 T HN 1.059 nan 8.240 nan 0.000 0.533 268 c N 3.329 121.903 118.600 -0.044 0.000 2.648 268 c HA 0.531 5.100 4.570 -0.002 0.000 0.419 268 c C 0.899 175.035 174.090 0.077 0.000 1.352 268 c CA -1.019 55.328 56.329 0.029 0.000 1.816 268 c CB -1.525 41.019 42.510 0.055 0.000 2.598 268 c HN 0.561 nan 8.230 nan 0.000 0.598 269 L N 0.000 121.258 121.223 0.058 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.880 54.840 0.066 0.000 0.813 269 L CB 0.000 42.086 42.059 0.045 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502