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 1q16_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIRSQVGMV LNLDKCIGCH TCSVTCKNVW TSREGVEYAW FNNVETKPGQ DATA SEQUENCE GFPTDWENQE KYKGGWIRKI NGKLQPRMGN RAMLLGKIFA NPHLPGIDDY DATA SEQUENCE YEPFDFDYQN LHTAPEGSKS QPIARPRSLI TGERMAKIEK GPNWEDDLGG DATA SEQUENCE EFDKLAKDKN FDNIQKAMYS QFENTFMMYL PRLCEHCLNP ACVATCPSGA DATA SEQUENCE IYKREEDGIV LIDQDKCRGW RMCITGCPYK KIYFNWKSGK SEKCIFCYPR DATA SEQUENCE IEAGQPTVCS ETCVGRIRYL GVLLYDADAI ERAASTENEK DLYQRQLDVF DATA SEQUENCE LDPNDPKVIE QAIKDGIPLS VIEAAQQSPV YKMAMEWKLA LPLHPEYRTL DATA SEQUENCE PMVWYVPPLS PIQSAADAGE LGSNGILPDV ESLRIPVQYL ANLLTAGDTK DATA SEQUENCE PVLRALKRML AMRHYKRAET VDGKVDTRAL EEVGLTEAQA QEMYRYLAIA DATA SEQUENCE NYEDRFVVPS SHRELAREAF PEKNGCGFTF GDGCHGSDTK FNLFNSRRID DATA SEQUENCE AIDVTSKTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 6.028 126.408 120.400 -0.033 0.000 2.656 2 K HA 0.582 4.902 4.320 0.000 0.000 0.241 2 K C -1.166 175.371 176.600 -0.106 0.000 0.967 2 K CA -0.508 55.746 56.287 -0.055 0.000 0.946 2 K CB 1.684 34.162 32.500 -0.037 0.000 1.164 2 K HN 0.715 nan 8.250 nan 0.000 0.459 3 I N 3.223 123.717 120.570 -0.126 0.000 2.441 3 I HA 0.260 4.430 4.170 0.000 0.000 0.287 3 I C 0.332 176.275 176.117 -0.291 0.000 1.049 3 I CA -0.142 61.037 61.300 -0.201 0.000 1.381 3 I CB 0.713 38.628 38.000 -0.142 0.000 1.409 3 I HN 0.382 nan 8.210 nan 0.000 0.523 4 R N 3.423 123.590 120.500 -0.554 0.000 2.867 4 R HA 0.601 4.941 4.340 0.000 0.000 0.268 4 R C -0.989 174.972 176.300 -0.566 0.000 1.014 4 R CA -0.720 55.037 56.100 -0.571 0.000 0.946 4 R CB 2.456 32.348 30.300 -0.680 0.000 1.208 4 R HN 0.767 nan 8.270 nan 0.000 0.477 5 S N 0.260 115.827 115.700 -0.223 0.000 2.600 5 S HA 0.571 5.041 4.470 0.000 0.000 0.300 5 S C -0.932 173.721 174.600 0.089 0.000 1.087 5 S CA -0.826 57.342 58.200 -0.054 0.000 0.965 5 S CB 2.504 65.673 63.200 -0.052 0.000 1.089 5 S HN 0.613 nan 8.310 nan 0.000 0.496 6 Q N 0.671 120.524 119.800 0.088 0.000 2.391 6 Q HA 0.505 4.845 4.340 0.000 0.000 0.279 6 Q C -2.129 173.841 176.000 -0.050 0.000 1.028 6 Q CA -0.842 54.977 55.803 0.027 0.000 0.836 6 Q CB 2.135 30.898 28.738 0.041 0.000 1.414 6 Q HN 0.678 nan 8.270 nan 0.000 0.397 7 V N 3.054 122.922 119.914 -0.076 0.000 2.353 7 V HA 0.476 4.596 4.120 0.000 0.000 0.264 7 V C 0.709 176.742 176.094 -0.101 0.000 1.049 7 V CA 0.213 62.502 62.300 -0.018 0.000 0.896 7 V CB 0.407 32.312 31.823 0.137 0.000 1.025 7 V HN 0.759 nan 8.190 nan 0.000 0.475 8 G N 4.258 112.997 108.800 -0.102 0.000 2.547 8 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 8 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 8 G C -0.676 174.247 174.900 0.038 0.000 1.211 8 G CA -0.607 44.416 45.100 -0.128 0.000 0.950 8 G HN 0.590 nan 8.290 nan 0.000 0.504 9 M N 0.363 120.002 119.600 0.064 0.000 2.446 9 M HA 0.585 5.065 4.480 0.000 0.000 0.294 9 M C -1.740 174.611 176.300 0.084 0.000 1.158 9 M CA -0.681 54.707 55.300 0.146 0.000 0.899 9 M CB 2.366 35.116 32.600 0.249 0.000 1.687 9 M HN 0.286 nan 8.290 nan 0.000 0.455 10 V N 5.042 125.028 119.914 0.120 0.000 2.540 10 V HA 0.547 4.667 4.120 0.000 0.000 0.302 10 V C -1.153 175.017 176.094 0.127 0.000 1.035 10 V CA -0.683 61.681 62.300 0.106 0.000 0.873 10 V CB 2.096 33.991 31.823 0.120 0.000 0.992 10 V HN 0.747 nan 8.190 nan 0.000 0.428 11 L N 4.248 125.455 121.223 -0.028 0.000 2.305 11 L HA 0.512 4.852 4.340 0.000 0.000 0.284 11 L C 0.136 177.107 176.870 0.168 0.000 1.013 11 L CA -0.225 54.639 54.840 0.040 0.000 0.819 11 L CB 1.463 43.446 42.059 -0.127 0.000 1.227 11 L HN 0.533 nan 8.230 nan 0.000 0.417 12 N N 3.361 122.204 118.700 0.239 0.000 2.482 12 N HA 0.184 4.924 4.740 0.000 0.000 0.242 12 N C 0.761 176.402 175.510 0.218 0.000 1.100 12 N CA 0.037 53.224 53.050 0.229 0.000 0.946 12 N CB 0.602 39.241 38.487 0.253 0.000 1.227 12 N HN 0.632 nan 8.380 nan 0.000 0.508 13 L N 1.447 122.814 121.223 0.240 0.000 2.265 13 L HA -0.110 4.230 4.340 0.000 0.000 0.215 13 L C 1.491 178.469 176.870 0.180 0.000 1.117 13 L CA 0.830 55.810 54.840 0.232 0.000 0.782 13 L CB -0.207 41.992 42.059 0.234 0.000 0.914 13 L HN 0.481 nan 8.230 nan 0.000 0.441 14 D N 0.484 120.974 120.400 0.150 0.000 2.219 14 D HA -0.168 4.472 4.640 0.000 0.000 0.205 14 D C 1.946 178.322 176.300 0.126 0.000 0.970 14 D CA 1.221 55.294 54.000 0.121 0.000 0.851 14 D CB 0.221 41.080 40.800 0.099 0.000 0.943 14 D HN 0.150 nan 8.370 nan 0.000 0.488 15 K N -0.808 119.675 120.400 0.138 0.000 2.353 15 K HA 0.146 4.466 4.320 0.000 0.000 0.195 15 K C 0.046 176.721 176.600 0.125 0.000 1.031 15 K CA -0.299 56.062 56.287 0.123 0.000 1.079 15 K CB 0.420 32.991 32.500 0.119 0.000 0.857 15 K HN 0.117 nan 8.250 nan 0.000 0.535 16 C N 2.300 121.694 119.300 0.157 0.000 2.648 16 C HA 0.149 4.609 4.460 0.000 0.000 0.419 16 C C 1.593 176.672 174.990 0.147 0.000 1.352 16 C CA -0.583 58.523 59.018 0.147 0.000 1.816 16 C CB -0.779 27.081 27.740 0.200 0.000 2.598 16 C HN 0.525 nan 8.230 nan 0.000 0.598 17 I N 3.716 124.300 120.570 0.024 0.000 3.941 17 I HA 0.345 4.515 4.170 0.000 0.000 0.335 17 I C 1.362 177.248 176.117 -0.385 0.000 1.402 17 I CA 0.395 61.669 61.300 -0.044 0.000 1.112 17 I CB -0.792 37.200 38.000 -0.013 0.000 1.043 17 I HN 0.855 nan 8.210 nan 0.000 0.395 18 G N 2.626 111.028 108.800 -0.663 0.000 2.341 18 G HA2 -0.353 3.607 3.960 0.000 0.000 0.292 18 G HA3 -0.353 3.607 3.960 0.000 0.000 0.292 18 G C 0.830 175.465 174.900 -0.442 0.000 1.021 18 G CA 0.569 44.994 45.100 -1.125 0.000 0.905 18 G HN 0.860 nan 8.290 nan 0.000 0.508 19 C N -3.313 115.868 119.300 -0.199 0.000 2.514 19 C HA 0.331 4.791 4.460 0.000 0.000 0.271 19 C C 1.698 176.776 174.990 0.147 0.000 1.399 19 C CA 0.833 59.843 59.018 -0.014 0.000 1.765 19 C CB -0.745 26.980 27.740 -0.023 0.000 1.893 19 C HN 0.878 nan 8.230 nan 0.000 0.531 20 H N -0.243 118.784 119.070 -0.073 0.000 3.237 20 H HA -0.182 4.374 4.556 0.000 0.000 0.231 20 H C 1.343 176.679 175.328 0.013 0.000 1.148 20 H CA 1.234 57.266 56.048 -0.027 0.000 1.155 20 H CB -2.073 27.652 29.762 -0.061 0.000 1.210 20 H HN 0.603 nan 8.280 nan 0.000 0.317 21 T N 0.245 114.854 114.554 0.091 0.000 2.720 21 T HA -0.216 4.134 4.350 0.000 0.000 0.268 21 T C 2.377 177.124 174.700 0.078 0.000 1.037 21 T CA 1.875 64.019 62.100 0.072 0.000 1.144 21 T CB -0.605 68.287 68.868 0.041 0.000 0.864 21 T HN 0.776 nan 8.240 nan 0.000 0.444 22 C N 1.575 120.915 119.300 0.067 0.000 2.403 22 C HA -0.078 4.382 4.460 0.000 0.000 0.277 22 C C 2.946 178.012 174.990 0.126 0.000 1.248 22 C CA 0.636 59.700 59.018 0.076 0.000 1.762 22 C CB -1.618 26.161 27.740 0.065 0.000 2.014 22 C HN 0.393 nan 8.230 nan 0.000 0.486 23 S N 1.220 117.022 115.700 0.169 0.000 2.387 23 S HA -0.058 4.412 4.470 0.000 0.000 0.226 23 S C 1.982 176.777 174.600 0.326 0.000 1.026 23 S CA 1.489 59.866 58.200 0.294 0.000 0.972 23 S CB -0.352 63.049 63.200 0.335 0.000 0.814 23 S HN 0.604 nan 8.310 nan 0.000 0.477 24 V N 2.439 122.500 119.914 0.245 0.000 2.358 24 V HA -0.160 3.960 4.120 0.000 0.000 0.246 24 V C 2.894 179.021 176.094 0.055 0.000 1.047 24 V CA 2.035 64.444 62.300 0.182 0.000 1.035 24 V CB -1.544 30.357 31.823 0.130 0.000 0.658 24 V HN 0.732 nan 8.190 nan 0.000 0.452 25 T N -2.387 112.189 114.554 0.037 0.000 2.746 25 T HA -0.286 4.064 4.350 0.000 0.000 0.267 25 T C 2.022 176.689 174.700 -0.054 0.000 1.039 25 T CA 1.620 63.704 62.100 -0.027 0.000 1.142 25 T CB -1.158 67.697 68.868 -0.021 0.000 0.866 25 T HN 0.479 nan 8.240 nan 0.000 0.444 26 C N 1.846 121.164 119.300 0.030 0.000 2.413 26 C HA -0.003 4.457 4.460 0.000 0.000 0.276 26 C C 2.806 177.763 174.990 -0.055 0.000 1.236 26 C CA 1.604 60.679 59.018 0.096 0.000 1.735 26 C CB -1.107 26.758 27.740 0.210 0.000 2.031 26 C HN 0.689 nan 8.230 nan 0.000 0.474 27 K N 1.621 121.929 120.400 -0.153 0.000 2.032 27 K HA -0.129 4.191 4.320 0.000 0.000 0.209 27 K C 1.791 178.201 176.600 -0.316 0.000 1.048 27 K CA 2.341 58.401 56.287 -0.378 0.000 0.927 27 K CB -0.755 31.414 32.500 -0.551 0.000 0.712 27 K HN 0.536 nan 8.250 nan 0.000 0.441 28 N N 0.037 118.598 118.700 -0.232 0.000 2.104 28 N HA -0.138 4.602 4.740 0.000 0.000 0.190 28 N C 1.738 177.063 175.510 -0.309 0.000 1.024 28 N CA 1.671 54.584 53.050 -0.229 0.000 0.853 28 N CB -0.335 38.048 38.487 -0.173 0.000 1.008 28 N HN 0.098 nan 8.380 nan 0.000 0.424 29 V N -0.990 118.672 119.914 -0.419 0.000 2.302 29 V HA -0.115 4.005 4.120 0.000 0.000 0.243 29 V C 1.607 177.270 176.094 -0.718 0.000 1.036 29 V CA 1.352 63.223 62.300 -0.715 0.000 1.020 29 V CB -0.495 30.646 31.823 -1.137 0.000 0.657 29 V HN 0.351 nan 8.190 nan 0.000 0.453 30 W N 0.099 121.280 121.300 -0.199 0.000 2.808 30 W HA 0.136 4.796 4.660 0.000 0.000 0.266 30 W C 1.480 177.774 176.519 -0.374 0.000 1.247 30 W CA 0.793 58.007 57.345 -0.218 0.000 1.440 30 W CB 0.000 29.402 29.460 -0.097 0.000 1.040 30 W HN 0.271 nan 8.180 nan 0.000 0.606 31 T N -4.329 110.031 114.554 -0.323 0.000 3.415 31 T HA 0.273 4.623 4.350 0.000 0.000 0.282 31 T C 0.518 174.960 174.700 -0.429 0.000 1.007 31 T CA -0.322 61.482 62.100 -0.493 0.000 0.958 31 T CB 0.012 68.360 68.868 -0.867 0.000 1.171 31 T HN -0.213 nan 8.240 nan 0.000 0.500 32 S N 1.166 116.681 115.700 -0.308 0.000 2.605 32 S HA 0.258 4.728 4.470 0.000 0.000 0.217 32 S C 0.875 175.358 174.600 -0.196 0.000 0.958 32 S CA -0.532 57.516 58.200 -0.253 0.000 0.919 32 S CB 0.070 63.144 63.200 -0.210 0.000 0.780 32 S HN 0.526 nan 8.310 nan 0.000 0.507 33 R N 2.094 122.469 120.500 -0.208 0.000 2.531 33 R HA 0.248 4.588 4.340 0.000 0.000 0.273 33 R C 0.316 176.491 176.300 -0.208 0.000 1.070 33 R CA -0.323 55.664 56.100 -0.187 0.000 1.112 33 R CB 0.593 30.778 30.300 -0.190 0.000 1.049 33 R HN 0.303 nan 8.270 nan 0.000 0.508 34 E N 0.505 120.586 120.200 -0.198 0.000 2.376 34 E HA 0.081 4.431 4.350 0.000 0.000 0.266 34 E C 0.476 176.744 176.600 -0.553 0.000 1.009 34 E CA 0.889 57.147 56.400 -0.237 0.000 0.902 34 E CB 0.431 30.030 29.700 -0.169 0.000 0.972 34 E HN 0.742 nan 8.360 nan 0.000 0.439 35 G N 2.506 110.790 108.800 -0.859 0.000 2.339 35 G HA2 -0.290 3.670 3.960 0.000 0.000 0.209 35 G HA3 -0.290 3.670 3.960 0.000 0.000 0.209 35 G C 0.564 175.116 174.900 -0.581 0.000 1.015 35 G CA 0.121 44.380 45.100 -1.402 0.000 0.635 35 G HN 1.059 nan 8.290 nan 0.000 0.499 36 V N -0.794 118.927 119.914 -0.321 0.000 3.166 36 V HA 0.474 4.594 4.120 0.000 0.000 0.332 36 V C 1.793 177.684 176.094 -0.337 0.000 1.434 36 V CA 1.047 63.168 62.300 -0.298 0.000 1.121 36 V CB 0.746 32.355 31.823 -0.356 0.000 1.062 36 V HN 0.445 nan 8.190 nan 0.000 0.489 37 E N 2.399 122.525 120.200 -0.123 0.000 2.204 37 E HA -0.269 4.082 4.350 0.000 0.000 0.195 37 E C 1.815 178.358 176.600 -0.094 0.000 0.990 37 E CA 2.162 58.484 56.400 -0.130 0.000 0.821 37 E CB -0.782 28.930 29.700 0.020 0.000 0.750 37 E HN 0.896 nan 8.360 nan 0.000 0.477 38 Y N 0.714 120.981 120.300 -0.056 0.000 2.546 38 Y HA 0.547 5.097 4.550 0.000 0.000 0.287 38 Y C 0.930 176.941 175.900 0.185 0.000 1.158 38 Y CA -0.089 58.026 58.100 0.026 0.000 1.307 38 Y CB -0.048 38.296 38.460 -0.193 0.000 1.036 38 Y HN 0.051 nan 8.280 nan 0.000 0.532 39 A N 0.717 122.952 122.820 -0.974 0.000 2.320 39 A HA 0.399 4.719 4.320 0.000 0.000 0.287 39 A C -1.642 175.350 177.584 -0.985 0.000 1.181 39 A CA -0.449 50.899 52.037 -1.148 0.000 0.831 39 A CB -0.304 17.984 19.000 -1.187 0.000 1.102 39 A HN 0.517 nan 8.150 nan 0.000 0.513 40 W N 3.669 124.636 121.300 -0.556 0.000 2.394 40 W HA 0.432 5.092 4.660 0.000 0.000 0.312 40 W C 0.531 177.072 176.519 0.036 0.000 0.981 40 W CA -0.773 56.440 57.345 -0.220 0.000 1.519 40 W CB 0.180 29.562 29.460 -0.129 0.000 1.304 40 W HN 0.824 nan 8.180 nan 0.000 0.412 41 F N 1.128 121.081 119.950 0.004 0.000 2.115 41 F HA -0.290 4.237 4.527 0.000 0.000 0.300 41 F C 1.329 177.285 175.800 0.260 0.000 1.092 41 F CA 0.909 59.021 58.000 0.187 0.000 1.245 41 F CB -0.080 38.983 39.000 0.106 0.000 0.995 41 F HN 0.175 nan 8.300 nan 0.000 0.481 42 N N 0.715 119.679 118.700 0.440 0.000 2.392 42 N HA 0.143 4.883 4.740 0.000 0.000 0.283 42 N C -1.307 174.416 175.510 0.354 0.000 1.003 42 N CA -0.646 52.608 53.050 0.341 0.000 0.892 42 N CB 0.690 39.336 38.487 0.264 0.000 1.193 42 N HN 0.074 nan 8.380 nan 0.000 0.487 43 N N 2.126 121.006 118.700 0.299 0.000 2.242 43 N HA 0.354 5.094 4.740 0.000 0.000 0.292 43 N C -1.857 173.732 175.510 0.131 0.000 1.125 43 N CA -0.568 52.611 53.050 0.216 0.000 0.783 43 N CB 1.710 40.349 38.487 0.252 0.000 1.558 43 N HN 0.132 nan 8.380 nan 0.000 0.472 44 V N 0.871 120.786 119.914 0.001 0.000 2.459 44 V HA 0.435 4.555 4.120 0.000 0.000 0.295 44 V C -0.195 175.959 176.094 0.100 0.000 1.029 44 V CA -0.620 61.629 62.300 -0.085 0.000 0.874 44 V CB 1.269 32.705 31.823 -0.645 0.000 0.985 44 V HN 0.686 nan 8.190 nan 0.000 0.438 45 E N 1.911 122.235 120.200 0.207 0.000 2.199 45 E HA 0.511 4.861 4.350 0.000 0.000 0.269 45 E C -0.879 175.894 176.600 0.287 0.000 0.899 45 E CA -0.700 55.868 56.400 0.279 0.000 0.772 45 E CB 2.172 32.080 29.700 0.345 0.000 1.155 45 E HN 0.605 nan 8.360 nan 0.000 0.408 46 T N 3.225 117.939 114.554 0.267 0.000 2.806 46 T HA 0.257 4.607 4.350 0.000 0.000 0.290 46 T C -0.189 174.561 174.700 0.083 0.000 0.966 46 T CA -0.648 61.555 62.100 0.171 0.000 1.060 46 T CB 0.543 69.507 68.868 0.160 0.000 0.927 46 T HN 0.059 nan 8.240 nan 0.000 0.485 47 K N 3.542 123.938 120.400 -0.007 0.000 2.207 47 K HA 0.476 4.796 4.320 0.000 0.000 0.255 47 K C -2.716 173.751 176.600 -0.221 0.000 0.941 47 K CA -2.713 53.559 56.287 -0.024 0.000 0.825 47 K CB 1.604 34.156 32.500 0.087 0.000 1.119 47 K HN 0.255 nan 8.250 nan 0.000 0.430 48 P HA 0.264 nan 4.420 nan 0.000 0.271 48 P C -0.353 176.934 177.300 -0.022 0.000 1.218 48 P CA -0.047 62.951 63.100 -0.170 0.000 0.780 48 P CB 0.768 32.366 31.700 -0.170 0.000 0.901 49 G N 1.139 109.974 108.800 0.058 0.000 2.356 49 G HA2 0.131 4.091 3.960 0.000 0.000 0.294 49 G HA3 0.131 4.091 3.960 0.000 0.000 0.294 49 G C -0.514 174.455 174.900 0.114 0.000 1.423 49 G CA -0.461 44.697 45.100 0.096 0.000 0.806 49 G HN 0.358 nan 8.290 nan 0.000 0.527 50 Q N -0.586 119.297 119.800 0.139 0.000 2.384 50 Q HA 0.366 4.706 4.340 0.000 0.000 0.207 50 Q C 1.400 177.543 176.000 0.239 0.000 0.904 50 Q CA 0.543 56.421 55.803 0.125 0.000 0.933 50 Q CB 0.906 29.715 28.738 0.119 0.000 1.077 50 Q HN 1.666 nan 8.270 nan 0.000 0.522 51 G N 1.920 110.929 108.800 0.348 0.000 2.642 51 G HA2 -0.304 3.656 3.960 0.000 0.000 0.231 51 G HA3 -0.304 3.656 3.960 0.000 0.000 0.231 51 G C -1.031 174.220 174.900 0.584 0.000 1.338 51 G CA -0.261 45.168 45.100 0.548 0.000 0.883 51 G HN 0.274 nan 8.290 nan 0.000 0.570 52 F N 3.011 123.207 119.950 0.409 0.000 2.553 52 F HA 0.652 5.179 4.527 0.000 0.000 0.335 52 F C -1.998 173.927 175.800 0.209 0.000 1.148 52 F CA -1.997 56.188 58.000 0.308 0.000 0.963 52 F CB 2.210 41.388 39.000 0.297 0.000 1.217 52 F HN 0.524 nan 8.300 nan 0.000 0.441 53 P HA 0.093 nan 4.420 nan 0.000 0.274 53 P C -0.534 176.832 177.300 0.110 0.000 1.246 53 P CA -0.171 62.731 63.100 -0.329 0.000 0.795 53 P CB 0.695 31.866 31.700 -0.881 0.000 1.006 54 T N 1.722 116.368 114.554 0.154 0.000 2.822 54 T HA -0.041 4.309 4.350 0.000 0.000 0.288 54 T C 0.551 175.415 174.700 0.274 0.000 0.991 54 T CA 1.140 63.378 62.100 0.230 0.000 1.176 54 T CB -1.008 67.965 68.868 0.175 0.000 0.951 54 T HN 0.643 nan 8.240 nan 0.000 0.526 55 D N 1.445 121.976 120.400 0.218 0.000 2.907 55 D HA -0.144 4.496 4.640 0.000 0.000 0.226 55 D C 1.052 177.459 176.300 0.178 0.000 1.141 55 D CA 0.859 54.938 54.000 0.132 0.000 0.779 55 D CB -0.974 39.909 40.800 0.138 0.000 1.095 55 D HN 0.859 nan 8.370 nan 0.000 0.430 56 W N -0.190 121.120 121.300 0.016 0.000 2.364 56 W HA -0.107 4.553 4.660 0.000 0.000 0.281 56 W C 1.236 177.674 176.519 -0.134 0.000 1.219 56 W CA 1.110 58.311 57.345 -0.241 0.000 1.220 56 W CB -0.844 28.470 29.460 -0.244 0.000 1.127 56 W HN 0.248 nan 8.180 nan 0.000 0.556 57 E N 0.741 120.463 120.200 -0.796 0.000 2.482 57 E HA -0.122 4.228 4.350 0.000 0.000 0.196 57 E C 0.630 177.026 176.600 -0.341 0.000 1.047 57 E CA 0.132 56.069 56.400 -0.772 0.000 0.869 57 E CB -0.321 28.777 29.700 -1.002 0.000 0.836 57 E HN 0.002 nan 8.360 nan 0.000 0.520 58 N N 1.641 120.252 118.700 -0.149 0.000 2.508 58 N HA -0.036 4.704 4.740 0.000 0.000 0.253 58 N C 0.490 175.981 175.510 -0.031 0.000 1.145 58 N CA 0.113 53.121 53.050 -0.070 0.000 0.973 58 N CB 0.551 39.019 38.487 -0.032 0.000 1.305 58 N HN 0.002 nan 8.380 nan 0.000 0.506 59 Q N 1.646 121.380 119.800 -0.110 0.000 2.297 59 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 59 Q C 0.814 176.743 176.000 -0.119 0.000 0.962 59 Q CA 0.878 56.600 55.803 -0.134 0.000 0.879 59 Q CB 0.229 28.846 28.738 -0.202 0.000 0.947 59 Q HN 0.550 nan 8.270 nan 0.000 0.462 60 E N 0.846 120.983 120.200 -0.104 0.000 2.150 60 E HA -0.137 4.213 4.350 0.000 0.000 0.193 60 E C 1.786 178.303 176.600 -0.138 0.000 0.985 60 E CA 1.111 57.446 56.400 -0.108 0.000 0.814 60 E CB 0.020 29.671 29.700 -0.082 0.000 0.752 60 E HN 0.310 nan 8.360 nan 0.000 0.466 61 K N -0.934 119.372 120.400 -0.156 0.000 2.099 61 K HA -0.026 4.294 4.320 0.000 0.000 0.203 61 K C 1.377 177.794 176.600 -0.304 0.000 1.047 61 K CA 0.795 56.929 56.287 -0.254 0.000 0.963 61 K CB -0.077 32.208 32.500 -0.358 0.000 0.759 61 K HN 0.141 nan 8.250 nan 0.000 0.451 62 Y N 1.076 121.298 120.300 -0.130 0.000 2.523 62 Y HA 0.135 4.685 4.550 0.000 0.000 0.279 62 Y C -0.051 175.720 175.900 -0.215 0.000 1.139 62 Y CA -0.050 57.973 58.100 -0.129 0.000 1.296 62 Y CB 0.709 39.105 38.460 -0.107 0.000 1.045 62 Y HN -0.053 nan 8.280 nan 0.000 0.538 63 K N 0.011 120.315 120.400 -0.160 0.000 3.117 63 K HA -0.158 4.162 4.320 0.000 0.000 0.269 63 K C 0.155 176.621 176.600 -0.223 0.000 1.098 63 K CA 0.780 56.901 56.287 -0.277 0.000 0.785 63 K CB -2.121 30.033 32.500 -0.578 0.000 1.242 63 K HN 0.478 nan 8.250 nan 0.000 0.491 64 G N -0.590 108.079 108.800 -0.219 0.000 2.477 64 G HA2 0.650 4.610 3.960 0.000 0.000 0.304 64 G HA3 0.650 4.610 3.960 0.000 0.000 0.304 64 G C 0.727 175.429 174.900 -0.330 0.000 1.175 64 G CA 0.709 45.642 45.100 -0.278 0.000 0.907 64 G HN 0.782 nan 8.290 nan 0.000 0.509 65 G N -0.916 107.693 108.800 -0.318 0.000 2.632 65 G HA2 -0.107 3.853 3.960 0.000 0.000 0.224 65 G HA3 -0.107 3.853 3.960 0.000 0.000 0.224 65 G C -0.520 174.238 174.900 -0.236 0.000 1.341 65 G CA 0.036 45.008 45.100 -0.213 0.000 0.880 65 G HN 0.866 nan 8.290 nan 0.000 0.566 66 W N -0.108 121.194 121.300 0.004 0.000 2.647 66 W HA 0.751 5.411 4.660 0.000 0.000 0.353 66 W C 0.760 177.285 176.519 0.009 0.000 1.080 66 W CA -0.485 56.866 57.345 0.011 0.000 1.208 66 W CB 1.190 30.670 29.460 0.033 0.000 1.396 66 W HN 0.668 nan 8.180 nan 0.000 0.573 67 I N -0.432 120.307 120.570 0.281 0.000 2.785 67 I HA 0.661 4.831 4.170 0.000 0.000 0.302 67 I C -0.638 175.571 176.117 0.154 0.000 1.069 67 I CA -1.618 59.776 61.300 0.158 0.000 1.045 67 I CB 2.251 40.300 38.000 0.082 0.000 1.236 67 I HN 0.428 nan 8.210 nan 0.000 0.429 68 R N 3.911 124.466 120.500 0.093 0.000 2.246 68 R HA 0.436 4.776 4.340 0.000 0.000 0.332 68 R C -0.702 175.626 176.300 0.046 0.000 0.974 68 R CA -0.576 55.560 56.100 0.061 0.000 0.837 68 R CB 1.077 31.397 30.300 0.035 0.000 1.145 68 R HN 0.722 nan 8.270 nan 0.000 0.467 69 K N 2.992 123.420 120.400 0.047 0.000 2.187 69 K HA 0.072 4.392 4.320 0.000 0.000 0.247 69 K C 1.385 177.998 176.600 0.022 0.000 1.019 69 K CA -0.161 56.146 56.287 0.034 0.000 0.893 69 K CB 0.631 33.152 32.500 0.036 0.000 1.025 69 K HN 0.544 nan 8.250 nan 0.000 0.500 70 I N 1.368 121.948 120.570 0.016 0.000 2.335 70 I HA -0.289 3.881 4.170 0.000 0.000 0.251 70 I C 1.561 177.683 176.117 0.009 0.000 1.129 70 I CA 1.089 62.395 61.300 0.011 0.000 1.402 70 I CB -0.511 37.494 38.000 0.008 0.000 1.069 70 I HN 0.635 nan 8.210 nan 0.000 0.424 71 N N 1.326 120.033 118.700 0.011 0.000 2.449 71 N HA 0.007 4.747 4.740 0.000 0.000 0.191 71 N C 1.316 176.830 175.510 0.006 0.000 1.161 71 N CA 0.903 53.958 53.050 0.008 0.000 0.863 71 N CB 0.051 38.543 38.487 0.010 0.000 0.980 71 N HN 0.389 nan 8.380 nan 0.000 0.458 72 G N -0.635 108.169 108.800 0.007 0.000 2.225 72 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 72 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 72 G C -0.061 174.839 174.900 0.000 0.000 0.988 72 G CA 0.258 45.359 45.100 0.001 0.000 0.625 72 G HN 0.386 nan 8.290 nan 0.000 0.527 73 K N 0.064 120.470 120.400 0.010 0.000 2.154 73 K HA 0.581 4.901 4.320 0.000 0.000 0.264 73 K C 0.260 176.881 176.600 0.037 0.000 1.008 73 K CA -0.727 55.569 56.287 0.015 0.000 0.937 73 K CB 1.322 33.837 32.500 0.025 0.000 1.002 73 K HN 0.117 nan 8.250 nan 0.000 0.469 74 L N 1.779 123.022 121.223 0.032 0.000 2.350 74 L HA 0.287 4.628 4.340 0.000 0.000 0.275 74 L C 0.176 177.208 176.870 0.270 0.000 1.099 74 L CA 0.377 55.276 54.840 0.099 0.000 0.808 74 L CB 0.724 42.708 42.059 -0.124 0.000 1.149 74 L HN 0.554 nan 8.230 nan 0.000 0.442 75 Q N 3.933 123.975 119.800 0.403 0.000 2.320 75 Q HA 0.457 4.797 4.340 0.000 0.000 0.272 75 Q C -2.706 173.432 176.000 0.229 0.000 1.023 75 Q CA -1.791 54.200 55.803 0.314 0.000 0.855 75 Q CB 2.749 31.570 28.738 0.138 0.000 1.367 75 Q HN 0.289 nan 8.270 nan 0.000 0.406 76 P HA 0.023 nan 4.420 nan 0.000 0.266 76 P C -0.185 177.009 177.300 -0.177 0.000 1.195 76 P CA 0.153 63.010 63.100 -0.404 0.000 0.768 76 P CB 0.516 31.920 31.700 -0.494 0.000 0.838 77 R N 3.394 123.788 120.500 -0.178 0.000 2.159 77 R HA -0.134 4.206 4.340 0.000 0.000 0.237 77 R C 1.672 177.883 176.300 -0.149 0.000 1.131 77 R CA 1.577 57.602 56.100 -0.125 0.000 0.982 77 R CB -0.354 29.861 30.300 -0.141 0.000 0.868 77 R HN 0.469 nan 8.270 nan 0.000 0.453 78 M N -0.381 119.115 119.600 -0.173 0.000 2.279 78 M HA 0.002 4.482 4.480 0.000 0.000 0.264 78 M C 0.742 177.008 176.300 -0.058 0.000 1.062 78 M CA 1.281 56.508 55.300 -0.122 0.000 1.099 78 M CB 0.149 32.686 32.600 -0.105 0.000 1.394 78 M HN 0.433 nan 8.290 nan 0.000 0.426 79 G N 0.448 109.204 108.800 -0.073 0.000 2.334 79 G HA2 -0.081 3.879 3.960 0.000 0.000 0.566 79 G HA3 -0.081 3.879 3.960 0.000 0.000 0.566 79 G C -1.076 173.796 174.900 -0.046 0.000 1.413 79 G CA -0.659 44.416 45.100 -0.041 0.000 0.993 79 G HN 0.411 nan 8.290 nan 0.000 0.642 80 N N -0.229 118.457 118.700 -0.023 0.000 2.285 80 N HA 0.263 5.003 4.740 0.000 0.000 0.262 80 N C 1.584 177.076 175.510 -0.030 0.000 1.299 80 N CA 0.213 53.256 53.050 -0.012 0.000 0.930 80 N CB 0.260 38.750 38.487 0.005 0.000 1.157 80 N HN 0.758 nan 8.380 nan 0.000 0.532 81 R N -1.025 119.463 120.500 -0.021 0.000 2.096 81 R HA -0.158 4.182 4.340 0.000 0.000 0.240 81 R C 2.029 178.294 176.300 -0.059 0.000 1.139 81 R CA 2.187 58.264 56.100 -0.037 0.000 0.952 81 R CB -0.924 29.364 30.300 -0.020 0.000 0.854 81 R HN 0.728 nan 8.270 nan 0.000 0.436 82 A N 0.939 123.730 122.820 -0.048 0.000 1.898 82 A HA -0.135 4.185 4.320 0.000 0.000 0.216 82 A C 2.215 179.757 177.584 -0.069 0.000 1.181 82 A CA 1.318 53.319 52.037 -0.059 0.000 0.620 82 A CB -0.413 18.563 19.000 -0.039 0.000 0.819 82 A HN 0.191 nan 8.150 nan 0.000 0.442 83 M N -0.911 118.658 119.600 -0.052 0.000 2.108 83 M HA -0.119 4.361 4.480 0.000 0.000 0.261 83 M C 2.246 178.504 176.300 -0.071 0.000 1.066 83 M CA 1.596 56.867 55.300 -0.049 0.000 1.107 83 M CB -0.406 32.177 32.600 -0.029 0.000 1.356 83 M HN 0.519 nan 8.290 nan 0.000 0.406 84 L N 0.023 121.198 121.223 -0.080 0.000 2.056 84 L HA -0.206 4.134 4.340 0.000 0.000 0.207 84 L C 2.164 178.937 176.870 -0.162 0.000 1.078 84 L CA 1.072 55.851 54.840 -0.101 0.000 0.749 84 L CB -0.135 41.867 42.059 -0.095 0.000 0.901 84 L HN 0.197 nan 8.230 nan 0.000 0.433 85 L N 0.091 121.204 121.223 -0.184 0.000 2.131 85 L HA -0.094 4.246 4.340 0.000 0.000 0.210 85 L C 2.482 179.159 176.870 -0.321 0.000 1.092 85 L CA 1.845 56.521 54.840 -0.274 0.000 0.759 85 L CB -1.516 40.403 42.059 -0.234 0.000 0.903 85 L HN 0.321 nan 8.230 nan 0.000 0.435 86 G N -1.345 107.325 108.800 -0.217 0.000 2.509 86 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 86 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 86 G C 1.567 176.341 174.900 -0.209 0.000 1.124 86 G CA 0.329 45.314 45.100 -0.192 0.000 0.776 86 G HN 0.377 nan 8.290 nan 0.000 0.547 87 K N -0.472 119.799 120.400 -0.216 0.000 2.358 87 K HA 0.352 4.672 4.320 0.000 0.000 0.197 87 K C 1.759 178.219 176.600 -0.233 0.000 1.025 87 K CA -0.400 55.775 56.287 -0.186 0.000 1.104 87 K CB 0.331 32.743 32.500 -0.146 0.000 0.855 87 K HN 0.261 nan 8.250 nan 0.000 0.531 88 I N 0.654 120.989 120.570 -0.392 0.000 2.454 88 I HA -0.253 3.917 4.170 0.000 0.000 0.254 88 I C 1.056 177.006 176.117 -0.278 0.000 1.156 88 I CA 1.262 62.317 61.300 -0.409 0.000 1.433 88 I CB 0.117 37.739 38.000 -0.629 0.000 1.082 88 I HN 0.051 nan 8.210 nan 0.000 0.432 89 F N 1.384 121.299 119.950 -0.058 0.000 2.407 89 F HA 0.156 4.683 4.527 0.000 0.000 0.299 89 F C 1.138 176.927 175.800 -0.018 0.000 1.097 89 F CA 0.474 58.460 58.000 -0.024 0.000 1.422 89 F CB -0.553 38.429 39.000 -0.029 0.000 1.067 89 F HN 0.052 nan 8.300 nan 0.000 0.539 90 A N 0.288 123.163 122.820 0.092 0.000 2.626 90 A HA 0.261 4.581 4.320 0.000 0.000 0.293 90 A C -0.650 176.903 177.584 -0.052 0.000 1.111 90 A CA -0.818 51.235 52.037 0.026 0.000 0.874 90 A CB -0.210 18.810 19.000 0.033 0.000 1.451 90 A HN -0.016 nan 8.150 nan 0.000 0.396 91 N N 4.377 123.037 118.700 -0.067 0.000 2.417 91 N HA 0.058 4.798 4.740 0.000 0.000 0.272 91 N C -0.946 174.463 175.510 -0.167 0.000 1.304 91 N CA -1.079 51.904 53.050 -0.112 0.000 0.906 91 N CB 0.966 39.417 38.487 -0.061 0.000 1.135 91 N HN 0.428 nan 8.380 nan 0.000 0.483 92 P HA -0.080 nan 4.420 nan 0.000 0.230 92 P C 0.057 177.138 177.300 -0.365 0.000 1.158 92 P CA 1.221 64.095 63.100 -0.377 0.000 0.769 92 P CB 0.208 31.623 31.700 -0.476 0.000 0.807 93 H N -1.401 117.653 119.070 -0.026 0.000 2.652 93 H HA 0.202 4.758 4.556 0.000 0.000 0.274 93 H C 0.924 176.275 175.328 0.037 0.000 1.021 93 H CA -0.900 55.137 56.048 -0.018 0.000 1.187 93 H CB -0.209 29.544 29.762 -0.014 0.000 1.505 93 H HN 0.103 nan 8.280 nan 0.000 0.530 94 L N 5.435 126.713 121.223 0.092 0.000 2.578 94 L HA 0.043 4.383 4.340 0.000 0.000 0.279 94 L C -1.878 175.078 176.870 0.143 0.000 1.227 94 L CA -0.909 53.990 54.840 0.099 0.000 0.900 94 L CB 0.367 42.438 42.059 0.020 0.000 1.144 94 L HN -0.025 nan 8.230 nan 0.000 0.496 95 P HA 0.237 nan 4.420 nan 0.000 0.280 95 P C -0.276 177.141 177.300 0.195 0.000 1.244 95 P CA -0.392 62.845 63.100 0.228 0.000 0.784 95 P CB 1.027 32.808 31.700 0.135 0.000 0.913 96 G N 1.635 110.515 108.800 0.133 0.000 2.528 96 G HA2 0.207 4.167 3.960 0.000 0.000 0.289 96 G HA3 0.207 4.167 3.960 0.000 0.000 0.289 96 G C 0.825 175.841 174.900 0.194 0.000 1.192 96 G CA -0.661 44.511 45.100 0.119 0.000 0.921 96 G HN 0.453 nan 8.290 nan 0.000 0.512 97 I N -0.310 120.325 120.570 0.108 0.000 2.335 97 I HA -0.144 4.026 4.170 0.000 0.000 0.251 97 I C 1.822 178.026 176.117 0.145 0.000 1.129 97 I CA 1.485 62.826 61.300 0.068 0.000 1.402 97 I CB -0.005 37.886 38.000 -0.181 0.000 1.069 97 I HN 0.404 nan 8.210 nan 0.000 0.424 98 D N 0.554 121.004 120.400 0.084 0.000 2.264 98 D HA -0.148 4.492 4.640 0.000 0.000 0.208 98 D C 1.631 177.997 176.300 0.110 0.000 0.966 98 D CA 0.970 55.019 54.000 0.081 0.000 0.864 98 D CB -0.284 40.535 40.800 0.032 0.000 0.933 98 D HN 0.447 nan 8.370 nan 0.000 0.499 99 D N -0.689 119.759 120.400 0.080 0.000 2.269 99 D HA -0.090 4.550 4.640 0.000 0.000 0.208 99 D C 1.485 177.761 176.300 -0.040 0.000 0.963 99 D CA 0.653 54.648 54.000 -0.008 0.000 0.864 99 D CB 0.106 40.855 40.800 -0.085 0.000 0.936 99 D HN 0.337 nan 8.370 nan 0.000 0.505 100 Y N -0.419 120.038 120.300 0.261 0.000 2.304 100 Y HA 0.114 4.664 4.550 0.000 0.000 0.265 100 Y C 0.461 176.782 175.900 0.702 0.000 1.074 100 Y CA 0.160 58.559 58.100 0.499 0.000 1.102 100 Y CB 0.068 38.858 38.460 0.551 0.000 1.037 100 Y HN -0.078 nan 8.280 nan 0.000 0.484 101 Y N -2.480 118.134 120.300 0.524 0.000 2.755 101 Y HA 0.242 4.792 4.550 0.000 0.000 0.368 101 Y C -1.322 174.731 175.900 0.256 0.000 1.177 101 Y CA -1.828 56.460 58.100 0.313 0.000 1.290 101 Y CB 0.437 39.096 38.460 0.333 0.000 1.415 101 Y HN 0.090 nan 8.280 nan 0.000 0.501 102 E N 5.514 125.809 120.200 0.158 0.000 2.129 102 E HA 0.330 4.680 4.350 0.000 0.000 0.283 102 E C -2.359 174.298 176.600 0.095 0.000 1.080 102 E CA -2.322 54.082 56.400 0.006 0.000 0.867 102 E CB 0.878 30.603 29.700 0.042 0.000 1.056 102 E HN 0.436 nan 8.360 nan 0.000 0.404 103 P HA -0.012 nan 4.420 nan 0.000 0.265 103 P C -1.004 176.348 177.300 0.086 0.000 1.193 103 P CA 0.354 63.411 63.100 -0.072 0.000 0.765 103 P CB 0.095 31.753 31.700 -0.071 0.000 0.823 104 F N 0.111 120.146 119.950 0.142 0.000 2.620 104 F HA 0.833 5.360 4.527 0.000 0.000 0.320 104 F C -0.670 175.089 175.800 -0.068 0.000 1.069 104 F CA -1.113 56.868 58.000 -0.031 0.000 0.953 104 F CB 1.458 40.378 39.000 -0.134 0.000 1.322 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 D N -0.304 120.100 120.400 0.007 0.000 2.652 105 D HA 0.578 5.218 4.640 0.000 0.000 0.285 105 D C -1.874 174.209 176.300 -0.361 0.000 1.173 105 D CA -0.549 53.450 54.000 -0.001 0.000 0.981 105 D CB 2.451 43.309 40.800 0.097 0.000 1.440 105 D HN 0.430 nan 8.370 nan 0.000 0.485 106 F N 0.068 119.986 119.950 -0.054 0.000 2.577 106 F HA 0.280 4.807 4.527 0.000 0.000 0.318 106 F C 0.328 175.889 175.800 -0.397 0.000 1.065 106 F CA -0.843 56.957 58.000 -0.333 0.000 0.929 106 F CB 1.617 40.212 39.000 -0.675 0.000 1.237 106 F HN -0.029 nan 8.300 nan 0.000 0.468 107 D N 2.224 122.585 120.400 -0.065 0.000 2.688 107 D HA 0.060 4.700 4.640 0.000 0.000 0.228 107 D C 0.832 177.147 176.300 0.025 0.000 1.116 107 D CA 0.378 54.379 54.000 0.001 0.000 1.023 107 D CB -0.318 40.498 40.800 0.028 0.000 1.100 107 D HN 0.441 nan 8.370 nan 0.000 0.487 108 Y N 0.541 120.937 120.300 0.161 0.000 2.207 108 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 108 Y C 2.402 178.386 175.900 0.141 0.000 1.156 108 Y CA 0.813 59.002 58.100 0.148 0.000 1.182 108 Y CB -0.081 38.454 38.460 0.125 0.000 0.979 108 Y HN 0.173 nan 8.280 nan 0.000 0.521 109 Q N 0.328 120.245 119.800 0.196 0.000 2.297 109 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 109 Q C 1.879 177.973 176.000 0.156 0.000 0.981 109 Q CA 0.989 56.835 55.803 0.070 0.000 0.876 109 Q CB -0.693 28.048 28.738 0.006 0.000 0.921 109 Q HN 0.661 nan 8.270 nan 0.000 0.446 110 N N 0.383 119.170 118.700 0.144 0.000 2.223 110 N HA -0.124 4.617 4.740 0.000 0.000 0.185 110 N C 1.704 177.299 175.510 0.143 0.000 1.016 110 N CA 0.482 53.602 53.050 0.117 0.000 0.863 110 N CB 0.071 38.608 38.487 0.083 0.000 0.983 110 N HN 0.252 nan 8.380 nan 0.000 0.429 111 L N -0.244 121.102 121.223 0.204 0.000 2.141 111 L HA -0.121 4.219 4.340 0.000 0.000 0.209 111 L C 2.115 179.064 176.870 0.132 0.000 1.094 111 L CA 0.838 55.776 54.840 0.162 0.000 0.763 111 L CB -0.530 41.639 42.059 0.184 0.000 0.908 111 L HN 0.318 nan 8.230 nan 0.000 0.437 112 H N -1.091 118.016 119.070 0.062 0.000 2.399 112 H HA -0.023 4.533 4.556 0.000 0.000 0.300 112 H C 2.127 177.478 175.328 0.038 0.000 1.048 112 H CA 1.735 57.811 56.048 0.047 0.000 1.370 112 H CB 0.239 30.031 29.762 0.050 0.000 1.428 112 H HN 0.371 nan 8.280 nan 0.000 0.534 113 T N -1.059 113.605 114.554 0.182 0.000 3.086 113 T HA 0.382 4.732 4.350 0.000 0.000 0.250 113 T C 0.979 175.722 174.700 0.072 0.000 1.074 113 T CA 0.005 62.168 62.100 0.104 0.000 0.988 113 T CB -0.135 68.782 68.868 0.082 0.000 0.988 113 T HN 0.303 nan 8.240 nan 0.000 0.530 114 A N 4.085 126.947 122.820 0.071 0.000 2.584 114 A HA 0.416 4.736 4.320 0.000 0.000 0.239 114 A C -1.390 176.217 177.584 0.038 0.000 1.043 114 A CA -0.923 51.143 52.037 0.050 0.000 0.756 114 A CB -0.311 18.716 19.000 0.044 0.000 0.963 114 A HN 0.476 nan 8.150 nan 0.000 0.511 115 P HA 0.149 nan 4.420 nan 0.000 0.274 115 P C -0.150 177.162 177.300 0.020 0.000 1.231 115 P CA -0.455 62.659 63.100 0.025 0.000 0.790 115 P CB 0.596 32.310 31.700 0.022 0.000 0.951 116 E N 0.729 120.939 120.200 0.017 0.000 2.415 116 E HA 0.197 4.547 4.350 0.000 0.000 0.262 116 E C 0.785 177.393 176.600 0.012 0.000 1.038 116 E CA 0.337 56.745 56.400 0.013 0.000 0.921 116 E CB -0.538 29.169 29.700 0.012 0.000 0.950 116 E HN 0.802 nan 8.360 nan 0.000 0.438 117 G N 2.835 111.641 108.800 0.010 0.000 2.136 117 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 117 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 117 G C 0.021 174.927 174.900 0.010 0.000 0.989 117 G CA 0.204 45.310 45.100 0.009 0.000 0.682 117 G HN 0.545 nan 8.290 nan 0.000 0.522 118 S N 0.016 115.723 115.700 0.012 0.000 2.549 118 S HA 0.312 4.782 4.470 0.000 0.000 0.286 118 S C 1.501 176.107 174.600 0.011 0.000 1.314 118 S CA 0.248 58.455 58.200 0.013 0.000 1.062 118 S CB 1.221 64.430 63.200 0.016 0.000 0.865 118 S HN 0.383 nan 8.310 nan 0.000 0.498 119 K N 1.607 122.013 120.400 0.011 0.000 2.217 119 K HA 0.010 4.330 4.320 0.000 0.000 0.202 119 K C 0.959 177.564 176.600 0.009 0.000 1.051 119 K CA 0.517 56.809 56.287 0.009 0.000 0.952 119 K CB 0.022 32.528 32.500 0.009 0.000 0.736 119 K HN 0.679 nan 8.250 nan 0.000 0.453 120 S N -1.190 114.516 115.700 0.010 0.000 2.661 120 S HA 0.234 4.704 4.470 0.000 0.000 0.285 120 S C -0.820 173.787 174.600 0.011 0.000 1.138 120 S CA -1.137 57.069 58.200 0.010 0.000 0.855 120 S CB 1.454 64.660 63.200 0.011 0.000 1.136 120 S HN 0.100 nan 8.310 nan 0.000 0.484 121 Q N 1.816 121.622 119.800 0.010 0.000 2.274 121 Q HA 0.203 4.543 4.340 0.000 0.000 0.280 121 Q C -1.957 174.053 176.000 0.016 0.000 1.047 121 Q CA -1.172 54.637 55.803 0.011 0.000 0.907 121 Q CB 0.216 28.959 28.738 0.008 0.000 1.171 121 Q HN 0.516 nan 8.270 nan 0.000 0.381 122 P HA 0.161 nan 4.420 nan 0.000 0.272 122 P C -0.866 176.453 177.300 0.032 0.000 1.230 122 P CA -0.153 62.965 63.100 0.029 0.000 0.788 122 P CB 0.781 32.503 31.700 0.037 0.000 0.949 123 I N 0.226 120.818 120.570 0.037 0.000 3.095 123 I HA 0.545 4.716 4.170 0.000 0.000 0.310 123 I C -1.253 174.891 176.117 0.044 0.000 1.196 123 I CA -1.245 60.076 61.300 0.035 0.000 0.985 123 I CB 2.179 40.195 38.000 0.027 0.000 1.250 123 I HN 0.426 nan 8.210 nan 0.000 0.446 124 A N 5.668 128.509 122.820 0.035 0.000 2.280 124 A HA 0.711 5.031 4.320 0.000 0.000 0.320 124 A C -0.230 177.412 177.584 0.097 0.000 1.366 124 A CA -0.501 51.553 52.037 0.028 0.000 0.938 124 A CB 0.036 18.997 19.000 -0.064 0.000 1.157 124 A HN 0.657 nan 8.150 nan 0.000 0.536 125 R N 2.962 123.521 120.500 0.100 0.000 2.528 125 R HA 0.439 4.780 4.340 0.000 0.000 0.271 125 R C -2.468 173.894 176.300 0.102 0.000 1.056 125 R CA -1.770 54.405 56.100 0.124 0.000 1.117 125 R CB 0.867 31.198 30.300 0.052 0.000 1.085 125 R HN 0.502 nan 8.270 nan 0.000 0.530 126 P HA 0.105 nan 4.420 nan 0.000 0.275 126 P C -1.191 175.988 177.300 -0.202 0.000 1.228 126 P CA -0.139 62.740 63.100 -0.368 0.000 0.786 126 P CB 1.039 32.477 31.700 -0.436 0.000 0.927 127 R N 1.158 121.534 120.500 -0.206 0.000 2.673 127 R HA 0.432 4.772 4.340 0.000 0.000 0.281 127 R C -0.694 175.584 176.300 -0.037 0.000 0.991 127 R CA -0.667 55.382 56.100 -0.084 0.000 0.896 127 R CB 1.645 31.916 30.300 -0.049 0.000 1.201 127 R HN 0.446 nan 8.270 nan 0.000 0.457 128 S N 3.113 118.803 115.700 -0.017 0.000 2.548 128 S HA 0.181 4.651 4.470 0.000 0.000 0.277 128 S C 0.977 175.576 174.600 -0.001 0.000 1.315 128 S CA -0.542 57.659 58.200 0.001 0.000 1.050 128 S CB 0.582 63.763 63.200 -0.033 0.000 0.918 128 S HN 0.651 nan 8.310 nan 0.000 0.497 129 L N 4.945 126.175 121.223 0.012 0.000 2.591 129 L HA 0.107 4.447 4.340 0.000 0.000 0.228 129 L C 1.164 178.025 176.870 -0.015 0.000 1.133 129 L CA 0.022 54.888 54.840 0.044 0.000 0.880 129 L CB -0.153 41.962 42.059 0.095 0.000 1.033 129 L HN 0.681 nan 8.230 nan 0.000 0.450 130 I N -0.683 119.789 120.570 -0.163 0.000 2.810 130 I HA -0.064 4.106 4.170 0.000 0.000 0.262 130 I C 2.383 178.352 176.117 -0.247 0.000 1.131 130 I CA 1.529 62.589 61.300 -0.400 0.000 1.453 130 I CB -0.920 36.797 38.000 -0.472 0.000 1.161 130 I HN 0.274 nan 8.210 nan 0.000 0.444 131 T N -2.929 111.542 114.554 -0.137 0.000 2.971 131 T HA 0.311 4.661 4.350 0.000 0.000 0.252 131 T C 1.592 176.270 174.700 -0.037 0.000 1.022 131 T CA 0.710 62.760 62.100 -0.083 0.000 0.980 131 T CB 0.694 69.517 68.868 -0.075 0.000 1.044 131 T HN 0.395 nan 8.240 nan 0.000 0.501 132 G N 1.543 110.329 108.800 -0.024 0.000 2.184 132 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 132 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 132 G C -0.112 174.783 174.900 -0.008 0.000 0.975 132 G CA 0.232 45.331 45.100 -0.002 0.000 0.642 132 G HN 0.628 nan 8.290 nan 0.000 0.536 133 E N -0.029 120.160 120.200 -0.019 0.000 2.318 133 E HA 0.463 4.813 4.350 0.000 0.000 0.265 133 E C 0.719 177.305 176.600 -0.023 0.000 1.069 133 E CA -0.914 55.474 56.400 -0.019 0.000 0.893 133 E CB 0.934 30.620 29.700 -0.023 0.000 1.076 133 E HN 0.340 nan 8.360 nan 0.000 0.414 134 R N 1.121 121.610 120.500 -0.019 0.000 2.590 134 R HA 0.085 4.425 4.340 0.000 0.000 0.274 134 R C -0.409 175.873 176.300 -0.031 0.000 1.061 134 R CA 0.581 56.667 56.100 -0.024 0.000 1.081 134 R CB 0.208 30.501 30.300 -0.013 0.000 0.984 134 R HN 0.433 nan 8.270 nan 0.000 0.448 135 M N 4.443 124.016 119.600 -0.045 0.000 2.268 135 M HA 0.341 4.821 4.480 0.000 0.000 0.344 135 M C 0.788 177.064 176.300 -0.040 0.000 1.106 135 M CA -0.534 54.736 55.300 -0.049 0.000 1.010 135 M CB 2.250 34.804 32.600 -0.076 0.000 1.649 135 M HN 0.886 nan 8.290 nan 0.000 0.443 136 A N 3.471 126.274 122.820 -0.028 0.000 1.930 136 A HA 0.012 4.332 4.320 0.000 0.000 0.217 136 A C 0.832 178.408 177.584 -0.014 0.000 1.175 136 A CA 1.474 53.502 52.037 -0.015 0.000 0.627 136 A CB 0.190 19.185 19.000 -0.009 0.000 0.815 136 A HN 0.755 nan 8.150 nan 0.000 0.443 137 K N -1.207 119.177 120.400 -0.027 0.000 2.562 137 K HA 0.557 4.877 4.320 0.000 0.000 0.267 137 K C -1.822 174.741 176.600 -0.061 0.000 0.938 137 K CA -0.676 55.598 56.287 -0.022 0.000 0.840 137 K CB 1.296 33.801 32.500 0.008 0.000 1.390 137 K HN 0.145 nan 8.250 nan 0.000 0.428 138 I N 3.507 124.031 120.570 -0.077 0.000 2.352 138 I HA 0.129 4.299 4.170 0.000 0.000 0.290 138 I C 0.613 176.699 176.117 -0.051 0.000 1.036 138 I CA 0.151 61.354 61.300 -0.163 0.000 1.336 138 I CB 1.275 39.070 38.000 -0.341 0.000 1.407 138 I HN 0.696 nan 8.210 nan 0.000 0.497 139 E N 5.139 125.221 120.200 -0.198 0.000 2.511 139 E HA 0.189 4.539 4.350 0.000 0.000 0.209 139 E C -0.022 176.004 176.600 -0.957 0.000 0.986 139 E CA 0.016 56.233 56.400 -0.305 0.000 0.974 139 E CB 1.018 30.626 29.700 -0.153 0.000 1.030 139 E HN 0.440 nan 8.360 nan 0.000 0.490 140 K N -0.175 119.584 120.400 -1.068 0.000 2.575 140 K HA 0.570 4.890 4.320 0.000 0.000 0.279 140 K C -1.382 174.942 176.600 -0.460 0.000 0.969 140 K CA -0.614 54.935 56.287 -1.229 0.000 0.868 140 K CB 2.215 34.459 32.500 -0.427 0.000 1.457 140 K HN 0.080 nan 8.250 nan 0.000 0.426 141 G N 0.914 109.643 108.800 -0.118 0.000 2.684 141 G HA2 0.397 4.357 3.960 0.000 0.000 0.290 141 G HA3 0.397 4.357 3.960 0.000 0.000 0.290 141 G C -2.531 172.249 174.900 -0.200 0.000 1.425 141 G CA -1.022 44.064 45.100 -0.024 0.000 0.822 141 G HN 0.363 nan 8.290 nan 0.000 0.482 142 P HA -0.031 nan 4.420 nan 0.000 0.226 142 P C 0.410 177.455 177.300 -0.425 0.000 1.153 142 P CA 0.969 63.619 63.100 -0.750 0.000 0.777 142 P CB 0.455 31.264 31.700 -1.485 0.000 0.794 143 N N -1.363 117.194 118.700 -0.239 0.000 2.517 143 N HA 0.029 4.769 4.740 0.000 0.000 0.285 143 N C 0.692 176.245 175.510 0.071 0.000 1.528 143 N CA -0.638 52.364 53.050 -0.081 0.000 0.892 143 N CB -0.591 37.748 38.487 -0.246 0.000 1.356 143 N HN -0.018 nan 8.380 nan 0.000 0.495 144 W N 0.674 121.947 121.300 -0.046 0.000 2.350 144 W HA -0.112 4.548 4.660 0.000 0.000 0.289 144 W C 0.184 176.725 176.519 0.035 0.000 1.215 144 W CA 1.273 58.623 57.345 0.008 0.000 1.236 144 W CB 0.406 29.898 29.460 0.054 0.000 1.130 144 W HN 0.369 nan 8.180 nan 0.000 0.541 145 E N 0.021 120.353 120.200 0.218 0.000 2.465 145 E HA -0.053 4.297 4.350 0.000 0.000 0.191 145 E C 0.478 177.130 176.600 0.086 0.000 1.053 145 E CA -0.299 56.184 56.400 0.137 0.000 0.869 145 E CB -0.275 29.534 29.700 0.181 0.000 0.977 145 E HN 0.069 nan 8.360 nan 0.000 0.483 146 D N 2.182 122.619 120.400 0.063 0.000 2.583 146 D HA -0.137 4.503 4.640 0.000 0.000 0.232 146 D C -0.268 176.079 176.300 0.078 0.000 1.128 146 D CA 0.693 54.749 54.000 0.093 0.000 0.859 146 D CB 0.423 41.228 40.800 0.009 0.000 1.169 146 D HN 0.002 nan 8.370 nan 0.000 0.481 147 D N 3.061 123.552 120.400 0.151 0.000 2.686 147 D HA -0.223 4.417 4.640 0.000 0.000 0.235 147 D C 0.633 176.957 176.300 0.040 0.000 1.160 147 D CA 0.545 54.609 54.000 0.107 0.000 0.645 147 D CB -1.240 39.627 40.800 0.112 0.000 1.039 147 D HN 0.615 nan 8.370 nan 0.000 0.423 148 L N -2.670 118.566 121.223 0.023 0.000 3.634 148 L HA -0.209 4.131 4.340 0.000 0.000 0.423 148 L C 1.083 177.968 176.870 0.027 0.000 1.253 148 L CA 0.720 55.570 54.840 0.016 0.000 0.885 148 L CB -1.766 40.296 42.059 0.006 0.000 1.789 148 L HN 0.458 nan 8.230 nan 0.000 0.904 149 G N 0.585 109.393 108.800 0.013 0.000 2.444 149 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 149 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 149 G C 0.603 175.514 174.900 0.018 0.000 1.032 149 G CA 0.605 45.690 45.100 -0.025 0.000 1.137 149 G HN 0.818 nan 8.290 nan 0.000 0.430 150 G N 1.796 110.620 108.800 0.040 0.000 2.335 150 G HA2 0.076 4.036 3.960 0.000 0.000 0.592 150 G HA3 0.076 4.036 3.960 0.000 0.000 0.592 150 G C -0.553 174.399 174.900 0.087 0.000 1.442 150 G CA -1.126 44.022 45.100 0.080 0.000 0.976 150 G HN 0.626 nan 8.290 nan 0.000 0.652 151 E N 0.106 120.362 120.200 0.094 0.000 2.392 151 E HA 0.249 4.599 4.350 0.000 0.000 0.264 151 E C 0.955 177.634 176.600 0.132 0.000 1.024 151 E CA -0.311 56.158 56.400 0.115 0.000 0.903 151 E CB 0.992 30.752 29.700 0.100 0.000 0.963 151 E HN 0.458 nan 8.360 nan 0.000 0.432 152 F N 3.815 123.784 119.950 0.031 0.000 2.087 152 F HA -0.299 4.228 4.527 0.000 0.000 0.299 152 F C 1.532 177.347 175.800 0.025 0.000 1.100 152 F CA 2.050 60.064 58.000 0.023 0.000 1.226 152 F CB 0.090 39.097 39.000 0.012 0.000 0.983 152 F HN 0.500 nan 8.300 nan 0.000 0.479 153 D N 0.206 120.660 120.400 0.091 0.000 2.221 153 D HA -0.208 4.432 4.640 0.000 0.000 0.204 153 D C 2.165 178.418 176.300 -0.079 0.000 0.982 153 D CA 1.202 55.191 54.000 -0.018 0.000 0.857 153 D CB -0.346 40.497 40.800 0.072 0.000 0.934 153 D HN 0.430 nan 8.370 nan 0.000 0.475 154 K N 0.562 120.940 120.400 -0.038 0.000 2.067 154 K HA 0.005 4.325 4.320 0.000 0.000 0.203 154 K C 2.294 178.873 176.600 -0.036 0.000 1.048 154 K CA 0.183 56.464 56.287 -0.009 0.000 0.954 154 K CB 0.015 32.542 32.500 0.045 0.000 0.737 154 K HN 0.077 nan 8.250 nan 0.000 0.444 155 L N 0.933 122.113 121.223 -0.071 0.000 2.083 155 L HA -0.091 4.249 4.340 0.000 0.000 0.209 155 L C 2.454 179.260 176.870 -0.106 0.000 1.083 155 L CA 1.139 55.940 54.840 -0.065 0.000 0.752 155 L CB -0.494 41.525 42.059 -0.067 0.000 0.899 155 L HN 0.217 nan 8.230 nan 0.000 0.433 156 A N -0.233 122.389 122.820 -0.331 0.000 2.248 156 A HA -0.123 4.197 4.320 0.000 0.000 0.210 156 A C 2.068 179.641 177.584 -0.018 0.000 1.174 156 A CA 0.862 52.733 52.037 -0.276 0.000 0.750 156 A CB -0.402 18.006 19.000 -0.987 0.000 0.780 156 A HN 0.329 nan 8.150 nan 0.000 0.478 157 K N 0.473 120.859 120.400 -0.024 0.000 2.504 157 K HA -0.076 4.244 4.320 0.000 0.000 0.195 157 K C 0.158 176.794 176.600 0.061 0.000 1.036 157 K CA 0.196 56.492 56.287 0.015 0.000 0.984 157 K CB -0.095 32.408 32.500 0.005 0.000 0.788 157 K HN 0.464 nan 8.250 nan 0.000 0.488 158 D N 2.032 122.496 120.400 0.107 0.000 2.772 158 D HA -0.135 4.505 4.640 0.000 0.000 0.227 158 D C 0.971 177.313 176.300 0.070 0.000 1.114 158 D CA 0.536 54.593 54.000 0.094 0.000 0.832 158 D CB 0.898 41.794 40.800 0.160 0.000 1.154 158 D HN -0.116 nan 8.370 nan 0.000 0.514 159 K N 3.769 124.143 120.400 -0.043 0.000 2.160 159 K HA -0.196 4.124 4.320 0.000 0.000 0.206 159 K C 1.171 177.723 176.600 -0.081 0.000 1.047 159 K CA 1.766 58.009 56.287 -0.073 0.000 0.930 159 K CB -0.201 32.200 32.500 -0.166 0.000 0.720 159 K HN 0.501 nan 8.250 nan 0.000 0.450 160 N N -0.850 117.743 118.700 -0.179 0.000 2.573 160 N HA -0.060 4.680 4.740 0.000 0.000 0.187 160 N C 0.313 175.674 175.510 -0.248 0.000 1.107 160 N CA 0.325 53.138 53.050 -0.394 0.000 0.918 160 N CB -0.061 37.850 38.487 -0.960 0.000 0.966 160 N HN 0.069 nan 8.380 nan 0.000 0.448 161 F N 1.217 121.184 119.950 0.029 0.000 2.797 161 F HA 0.122 4.649 4.527 0.000 0.000 0.302 161 F C 0.398 176.237 175.800 0.063 0.000 1.130 161 F CA -0.583 57.496 58.000 0.131 0.000 1.387 161 F CB -0.263 38.823 39.000 0.143 0.000 1.107 161 F HN -0.124 nan 8.300 nan 0.000 0.577 162 D N 1.016 121.517 120.400 0.168 0.000 2.488 162 D HA -0.036 4.604 4.640 0.000 0.000 0.238 162 D C 0.797 177.156 176.300 0.098 0.000 1.138 162 D CA 0.722 54.781 54.000 0.097 0.000 0.873 162 D CB 0.163 40.978 40.800 0.026 0.000 1.183 162 D HN 0.094 nan 8.370 nan 0.000 0.458 163 N N 0.789 119.542 118.700 0.088 0.000 2.800 163 N HA -0.209 4.531 4.740 0.000 0.000 0.250 163 N C -0.631 174.949 175.510 0.117 0.000 1.078 163 N CA 0.657 53.754 53.050 0.079 0.000 0.804 163 N CB -1.250 37.266 38.487 0.049 0.000 1.135 163 N HN 0.482 nan 8.380 nan 0.000 0.565 164 I N 1.063 121.741 120.570 0.179 0.000 2.465 164 I HA 0.134 4.304 4.170 0.000 0.000 0.291 164 I C 0.434 176.671 176.117 0.199 0.000 1.014 164 I CA -0.556 60.890 61.300 0.243 0.000 1.093 164 I CB 1.854 40.117 38.000 0.439 0.000 1.267 164 I HN -0.172 nan 8.210 nan 0.000 0.431 165 Q N 6.029 125.929 119.800 0.167 0.000 2.381 165 Q HA 0.080 4.420 4.340 0.000 0.000 0.243 165 Q C 0.692 176.775 176.000 0.139 0.000 1.154 165 Q CA -0.095 55.770 55.803 0.103 0.000 0.899 165 Q CB 0.599 29.374 28.738 0.062 0.000 1.396 165 Q HN 0.548 nan 8.270 nan 0.000 0.485 166 K N 0.662 121.110 120.400 0.081 0.000 2.444 166 K HA 0.116 4.436 4.320 0.000 0.000 0.193 166 K C 1.463 178.125 176.600 0.104 0.000 1.024 166 K CA 0.610 56.949 56.287 0.087 0.000 1.077 166 K CB 0.239 32.437 32.500 -0.504 0.000 0.833 166 K HN 0.386 nan 8.250 nan 0.000 0.517 167 A N 3.277 126.107 122.820 0.017 0.000 1.892 167 A HA -0.231 4.089 4.320 0.000 0.000 0.218 167 A C 2.384 179.869 177.584 -0.166 0.000 1.188 167 A CA 2.156 54.170 52.037 -0.038 0.000 0.631 167 A CB -0.786 18.191 19.000 -0.038 0.000 0.822 167 A HN 0.639 nan 8.150 nan 0.000 0.447 168 M N -2.365 117.091 119.600 -0.240 0.000 2.267 168 M HA -0.155 4.325 4.480 0.000 0.000 0.263 168 M C 1.648 177.678 176.300 -0.449 0.000 1.063 168 M CA 1.864 56.946 55.300 -0.364 0.000 1.090 168 M CB -0.817 31.507 32.600 -0.461 0.000 1.392 168 M HN 0.373 nan 8.290 nan 0.000 0.422 169 Y N 1.526 121.766 120.300 -0.100 0.000 2.583 169 Y HA 0.030 4.580 4.550 0.000 0.000 0.293 169 Y C 2.660 178.146 175.900 -0.691 0.000 1.157 169 Y CA 0.692 58.717 58.100 -0.125 0.000 1.315 169 Y CB -0.208 38.421 38.460 0.283 0.000 1.021 169 Y HN 0.545 nan 8.280 nan 0.000 0.536 170 S N -0.959 114.193 115.700 -0.913 0.000 2.593 170 S HA 0.030 4.500 4.470 0.000 0.000 0.217 170 S C 0.397 174.728 174.600 -0.448 0.000 0.966 170 S CA -0.326 57.162 58.200 -1.187 0.000 0.914 170 S CB -0.190 62.462 63.200 -0.914 0.000 0.776 170 S HN 0.355 nan 8.310 nan 0.000 0.523 171 Q N 0.462 120.094 119.800 -0.280 0.000 2.267 171 Q HA 0.349 4.689 4.340 0.000 0.000 0.255 171 Q C 0.209 176.194 176.000 -0.024 0.000 0.923 171 Q CA -0.578 55.160 55.803 -0.107 0.000 0.925 171 Q CB 0.784 29.465 28.738 -0.094 0.000 1.195 171 Q HN 0.320 nan 8.270 nan 0.000 0.417 172 F N 3.033 122.933 119.950 -0.083 0.000 2.063 172 F HA -0.308 4.219 4.527 0.000 0.000 0.298 172 F C 1.443 177.233 175.800 -0.016 0.000 1.105 172 F CA 2.222 60.196 58.000 -0.044 0.000 1.215 172 F CB 0.265 39.247 39.000 -0.031 0.000 0.972 172 F HN 0.639 nan 8.300 nan 0.000 0.483 173 E N -0.040 120.143 120.200 -0.029 0.000 2.265 173 E HA -0.160 4.190 4.350 0.000 0.000 0.196 173 E C 1.261 177.796 176.600 -0.108 0.000 0.996 173 E CA 1.177 57.515 56.400 -0.103 0.000 0.832 173 E CB -0.383 29.326 29.700 0.014 0.000 0.756 173 E HN 0.431 nan 8.360 nan 0.000 0.491 174 N N -0.082 118.578 118.700 -0.068 0.000 2.235 174 N HA 0.029 4.769 4.740 0.000 0.000 0.209 174 N C -0.467 175.125 175.510 0.137 0.000 1.122 174 N CA 0.134 53.204 53.050 0.033 0.000 0.845 174 N CB 0.536 39.026 38.487 0.004 0.000 1.004 174 N HN -0.018 nan 8.380 nan 0.000 0.499 175 T N 2.061 116.595 114.554 -0.033 0.000 2.934 175 T HA 0.166 4.516 4.350 0.000 0.000 0.306 175 T C -0.029 174.728 174.700 0.094 0.000 1.042 175 T CA 0.475 62.555 62.100 -0.033 0.000 1.145 175 T CB -0.103 68.640 68.868 -0.208 0.000 0.982 175 T HN 0.264 nan 8.240 nan 0.000 0.544 176 F N 1.705 121.640 119.950 -0.026 0.000 2.654 176 F HA 0.781 5.308 4.527 0.000 0.000 0.308 176 F C -1.149 174.579 175.800 -0.120 0.000 1.108 176 F CA -1.705 56.245 58.000 -0.084 0.000 0.957 176 F CB 1.578 40.513 39.000 -0.107 0.000 1.309 176 F HN 0.619 nan 8.300 nan 0.000 0.446 177 M N 4.210 123.810 119.600 -0.000 0.000 2.471 177 M HA 0.750 5.230 4.480 0.000 0.000 0.284 177 M C -1.920 174.265 176.300 -0.192 0.000 1.203 177 M CA -0.754 54.431 55.300 -0.191 0.000 0.915 177 M CB 2.836 35.294 32.600 -0.237 0.000 1.734 177 M HN 1.036 nan 8.290 nan 0.000 0.485 178 M N 0.508 119.927 119.600 -0.302 0.000 2.716 178 M HA 0.718 5.198 4.480 0.000 0.000 0.278 178 M C -2.171 173.821 176.300 -0.514 0.000 1.281 178 M CA -0.812 54.275 55.300 -0.354 0.000 0.814 178 M CB 2.306 34.861 32.600 -0.075 0.000 1.719 178 M HN 0.743 nan 8.290 nan 0.000 0.457 179 Y N 0.561 120.918 120.300 0.095 0.000 2.429 179 Y HA 0.714 5.264 4.550 0.000 0.000 0.342 179 Y C -0.973 174.996 175.900 0.114 0.000 1.004 179 Y CA -0.949 57.209 58.100 0.095 0.000 1.075 179 Y CB 2.115 40.619 38.460 0.074 0.000 1.214 179 Y HN 0.591 nan 8.280 nan 0.000 0.455 180 L N 6.812 128.202 121.223 0.278 0.000 2.433 180 L HA 0.551 4.891 4.340 0.000 0.000 0.256 180 L C -2.837 174.184 176.870 0.252 0.000 1.063 180 L CA -2.308 52.670 54.840 0.230 0.000 0.922 180 L CB 0.904 43.081 42.059 0.197 0.000 1.238 180 L HN 0.279 nan 8.230 nan 0.000 0.466 181 P HA 0.390 nan 4.420 nan 0.000 0.284 181 P C -1.346 176.155 177.300 0.336 0.000 1.253 181 P CA -0.380 62.857 63.100 0.227 0.000 0.800 181 P CB 1.141 32.948 31.700 0.178 0.000 0.961 182 R N 2.678 123.342 120.500 0.273 0.000 2.680 182 R HA 0.763 5.103 4.340 0.000 0.000 0.269 182 R C -0.893 175.550 176.300 0.238 0.000 1.026 182 R CA -0.984 55.295 56.100 0.299 0.000 0.889 182 R CB 1.093 31.556 30.300 0.271 0.000 1.241 182 R HN 0.467 nan 8.270 nan 0.000 0.463 183 L N -1.435 119.918 121.223 0.216 0.000 2.218 183 L HA 0.730 5.070 4.340 0.000 0.000 0.243 183 L C -0.386 176.549 176.870 0.108 0.000 1.132 183 L CA -1.334 53.628 54.840 0.203 0.000 1.052 183 L CB 0.738 42.935 42.059 0.230 0.000 1.599 183 L HN 0.765 nan 8.230 nan 0.000 0.468 184 C N 0.877 120.216 119.300 0.066 0.000 2.644 184 C HA 0.256 4.716 4.460 0.000 0.000 0.417 184 C C 1.532 176.463 174.990 -0.098 0.000 1.304 184 C CA -0.091 58.844 59.018 -0.138 0.000 2.035 184 C CB 0.108 27.618 27.740 -0.384 0.000 2.673 184 C HN 0.819 nan 8.230 nan 0.000 0.602 185 E N 1.863 121.917 120.200 -0.243 0.000 2.481 185 E HA -0.008 4.342 4.350 0.000 0.000 0.195 185 E C 0.571 177.140 176.600 -0.052 0.000 1.047 185 E CA 0.331 56.644 56.400 -0.145 0.000 0.867 185 E CB -0.333 29.160 29.700 -0.344 0.000 0.858 185 E HN 0.839 nan 8.360 nan 0.000 0.513 186 H N -0.265 118.732 119.070 -0.121 0.000 2.527 186 H HA -0.169 4.387 4.556 0.000 0.000 0.321 186 H C 0.257 175.516 175.328 -0.114 0.000 1.092 186 H CA 0.526 56.482 56.048 -0.154 0.000 1.118 186 H CB -2.374 27.208 29.762 -0.300 0.000 1.536 186 H HN 0.206 nan 8.280 nan 0.000 0.407 187 C N 0.533 119.825 119.300 -0.013 0.000 2.746 187 C HA -0.041 4.419 4.460 0.000 0.000 0.403 187 C C 2.670 177.659 174.990 -0.002 0.000 1.270 187 C CA -0.400 58.643 59.018 0.040 0.000 1.978 187 C CB 0.052 27.865 27.740 0.122 0.000 2.724 187 C HN 0.588 nan 8.230 nan 0.000 0.678 188 L N 1.036 122.242 121.223 -0.029 0.000 2.270 188 L HA 0.036 4.376 4.340 0.000 0.000 0.210 188 L C 1.183 178.041 176.870 -0.020 0.000 1.104 188 L CA 1.164 55.929 54.840 -0.125 0.000 0.804 188 L CB -0.400 41.524 42.059 -0.226 0.000 0.937 188 L HN 0.759 nan 8.230 nan 0.000 0.450 189 N N 0.382 119.105 118.700 0.039 0.000 2.696 189 N HA 0.162 4.902 4.740 0.000 0.000 0.308 189 N C -2.565 173.124 175.510 0.297 0.000 1.915 189 N CA -2.075 51.016 53.050 0.069 0.000 0.906 189 N CB 0.634 39.046 38.487 -0.125 0.000 1.284 189 N HN -0.100 nan 8.380 nan 0.000 0.488 190 P HA 0.018 nan 4.420 nan 0.000 0.263 190 P C 0.360 177.879 177.300 0.364 0.000 1.195 190 P CA 0.118 63.380 63.100 0.269 0.000 0.762 190 P CB 1.401 33.175 31.700 0.123 0.000 0.799 191 A N 3.772 126.746 122.820 0.257 0.000 2.016 191 A HA -0.132 4.188 4.320 0.000 0.000 0.217 191 A C 2.282 179.778 177.584 -0.146 0.000 1.162 191 A CA 1.363 53.308 52.037 -0.154 0.000 0.662 191 A CB -1.475 17.294 19.000 -0.386 0.000 0.812 191 A HN 0.748 nan 8.150 nan 0.000 0.450 192 C N -1.811 117.467 119.300 -0.037 0.000 2.432 192 C HA -0.047 4.413 4.460 0.000 0.000 0.277 192 C C 2.302 177.288 174.990 -0.007 0.000 1.249 192 C CA 0.882 59.877 59.018 -0.039 0.000 1.725 192 C CB -1.621 26.098 27.740 -0.035 0.000 2.028 192 C HN 0.287 nan 8.230 nan 0.000 0.477 193 V N 2.329 122.265 119.914 0.037 0.000 2.332 193 V HA -0.172 3.948 4.120 0.000 0.000 0.248 193 V C 3.183 179.322 176.094 0.076 0.000 1.055 193 V CA 2.473 64.816 62.300 0.072 0.000 1.038 193 V CB -1.424 30.464 31.823 0.109 0.000 0.651 193 V HN 0.742 nan 8.190 nan 0.000 0.450 194 A N 0.218 123.081 122.820 0.071 0.000 2.066 194 A HA -0.113 4.207 4.320 0.000 0.000 0.218 194 A C 2.162 179.710 177.584 -0.060 0.000 1.157 194 A CA 1.790 53.853 52.037 0.044 0.000 0.670 194 A CB -0.542 18.489 19.000 0.052 0.000 0.804 194 A HN 0.636 nan 8.150 nan 0.000 0.453 195 T N -4.423 110.075 114.554 -0.093 0.000 3.145 195 T HA 0.229 4.579 4.350 0.000 0.000 0.255 195 T C 0.296 174.987 174.700 -0.016 0.000 1.039 195 T CA 0.129 62.174 62.100 -0.091 0.000 0.928 195 T CB -1.047 67.735 68.868 -0.143 0.000 1.029 195 T HN 0.331 nan 8.240 nan 0.000 0.554 196 C N 3.424 122.742 119.300 0.030 0.000 2.246 196 C HA 0.543 5.003 4.460 0.000 0.000 0.329 196 C C -1.141 173.916 174.990 0.112 0.000 1.221 196 C CA -1.911 57.164 59.018 0.095 0.000 1.697 196 C CB 0.547 28.352 27.740 0.108 0.000 2.312 196 C HN 0.281 nan 8.230 nan 0.000 0.509 197 P HA -0.114 nan 4.420 nan 0.000 0.220 197 P C 1.509 178.910 177.300 0.167 0.000 1.148 197 P CA 1.623 64.755 63.100 0.054 0.000 0.803 197 P CB 0.099 31.688 31.700 -0.186 0.000 0.782 198 S N -1.993 113.908 115.700 0.335 0.000 2.528 198 S HA 0.229 4.699 4.470 0.000 0.000 0.219 198 S C 1.626 176.327 174.600 0.168 0.000 0.985 198 S CA 0.431 58.806 58.200 0.292 0.000 0.914 198 S CB -1.195 62.188 63.200 0.304 0.000 0.776 198 S HN 0.263 nan 8.310 nan 0.000 0.526 199 G N 0.907 109.795 108.800 0.147 0.000 2.198 199 G HA2 -0.171 3.790 3.960 0.000 0.000 0.257 199 G HA3 -0.171 3.790 3.960 0.000 0.000 0.257 199 G C 0.720 175.698 174.900 0.130 0.000 1.042 199 G CA 0.151 45.323 45.100 0.120 0.000 0.791 199 G HN 1.198 nan 8.290 nan 0.000 0.502 200 A N -0.968 121.934 122.820 0.136 0.000 2.123 200 A HA 0.583 4.903 4.320 0.000 0.000 0.214 200 A C 1.201 178.901 177.584 0.193 0.000 1.152 200 A CA 0.758 52.880 52.037 0.143 0.000 0.728 200 A CB 0.104 19.162 19.000 0.097 0.000 0.814 200 A HN 0.727 nan 8.150 nan 0.000 0.464 201 I N 0.312 120.974 120.570 0.153 0.000 2.385 201 I HA 0.483 4.653 4.170 0.000 0.000 0.294 201 I C -0.433 175.795 176.117 0.184 0.000 0.988 201 I CA -0.834 60.521 61.300 0.092 0.000 1.265 201 I CB 1.043 39.060 38.000 0.029 0.000 1.388 201 I HN 0.448 nan 8.210 nan 0.000 0.480 202 Y N 2.998 123.304 120.300 0.011 0.000 2.609 202 Y HA 0.568 5.118 4.550 0.000 0.000 0.336 202 Y C -1.204 174.703 175.900 0.012 0.000 1.129 202 Y CA -1.456 56.654 58.100 0.016 0.000 1.040 202 Y CB 1.173 39.638 38.460 0.008 0.000 1.310 202 Y HN 0.384 nan 8.280 nan 0.000 0.460 203 K N 2.348 122.847 120.400 0.164 0.000 2.185 203 K HA 0.499 4.819 4.320 0.000 0.000 0.269 203 K C -0.877 175.841 176.600 0.196 0.000 0.987 203 K CA -0.780 55.558 56.287 0.086 0.000 0.865 203 K CB 0.934 33.491 32.500 0.095 0.000 1.090 203 K HN 0.870 nan 8.250 nan 0.000 0.450 204 R N 2.746 123.320 120.500 0.123 0.000 2.401 204 R HA -0.030 4.310 4.340 0.000 0.000 0.299 204 R C 1.061 177.425 176.300 0.106 0.000 1.064 204 R CA 0.040 56.232 56.100 0.152 0.000 1.000 204 R CB 0.756 31.093 30.300 0.062 0.000 0.973 204 R HN 0.779 nan 8.270 nan 0.000 0.438 205 E N 3.178 123.435 120.200 0.094 0.000 2.058 205 E HA -0.264 4.086 4.350 0.000 0.000 0.194 205 E C 1.315 177.941 176.600 0.044 0.000 0.997 205 E CA 1.573 58.012 56.400 0.066 0.000 0.801 205 E CB 0.261 29.983 29.700 0.037 0.000 0.746 205 E HN 0.678 nan 8.360 nan 0.000 0.450 206 E N 0.727 120.949 120.200 0.037 0.000 2.208 206 E HA -0.185 4.165 4.350 0.000 0.000 0.193 206 E C 0.591 177.212 176.600 0.035 0.000 0.988 206 E CA 1.637 58.055 56.400 0.030 0.000 0.828 206 E CB 0.016 29.741 29.700 0.040 0.000 0.763 206 E HN 0.471 nan 8.360 nan 0.000 0.478 207 D N -2.025 118.397 120.400 0.037 0.000 2.538 207 D HA 0.193 4.833 4.640 0.000 0.000 0.241 207 D C 1.171 177.468 176.300 -0.006 0.000 1.297 207 D CA 0.262 54.276 54.000 0.024 0.000 0.804 207 D CB 0.120 40.937 40.800 0.028 0.000 1.122 207 D HN 0.205 nan 8.370 nan 0.000 0.519 208 G N 0.871 109.691 108.800 0.035 0.000 2.175 208 G HA2 -0.332 3.628 3.960 0.000 0.000 0.265 208 G HA3 -0.332 3.628 3.960 0.000 0.000 0.265 208 G C 0.218 175.079 174.900 -0.065 0.000 0.979 208 G CA 0.422 45.538 45.100 0.025 0.000 0.663 208 G HN 0.489 nan 8.290 nan 0.000 0.533 209 I N 0.713 121.216 120.570 -0.112 0.000 2.588 209 I HA 0.249 4.419 4.170 0.000 0.000 0.283 209 I C 0.817 176.918 176.117 -0.027 0.000 1.119 209 I CA -0.360 60.849 61.300 -0.152 0.000 1.419 209 I CB 1.200 39.105 38.000 -0.160 0.000 1.394 209 I HN -0.117 nan 8.210 nan 0.000 0.562 210 V N 7.945 127.971 119.914 0.187 0.000 2.407 210 V HA 0.424 4.544 4.120 0.000 0.000 0.278 210 V C 0.150 176.132 176.094 -0.187 0.000 1.037 210 V CA -0.380 61.881 62.300 -0.066 0.000 0.900 210 V CB 1.173 32.943 31.823 -0.088 0.000 0.983 210 V HN 0.464 nan 8.190 nan 0.000 0.459 211 L N 5.257 126.194 121.223 -0.477 0.000 2.333 211 L HA 0.642 4.982 4.340 0.000 0.000 0.263 211 L C -0.732 175.888 176.870 -0.416 0.000 1.014 211 L CA -0.736 53.829 54.840 -0.459 0.000 0.820 211 L CB 2.691 44.406 42.059 -0.573 0.000 1.352 211 L HN 0.424 nan 8.230 nan 0.000 0.421 212 I N 1.387 121.838 120.570 -0.199 0.000 2.328 212 I HA 0.126 4.296 4.170 0.000 0.000 0.287 212 I C -0.254 175.863 176.117 0.001 0.000 1.012 212 I CA -0.421 60.835 61.300 -0.074 0.000 1.195 212 I CB 1.250 39.226 38.000 -0.041 0.000 1.350 212 I HN 0.529 nan 8.210 nan 0.000 0.464 213 D N 6.710 127.173 120.400 0.106 0.000 2.389 213 D HA -0.050 4.590 4.640 0.000 0.000 0.263 213 D C 0.972 177.317 176.300 0.074 0.000 1.255 213 D CA 0.295 54.390 54.000 0.158 0.000 0.914 213 D CB 1.085 42.019 40.800 0.224 0.000 1.116 213 D HN 0.413 nan 8.370 nan 0.000 0.502 214 Q N 2.769 122.603 119.800 0.057 0.000 2.436 214 Q HA -0.088 4.253 4.340 0.000 0.000 0.209 214 Q C 0.697 176.705 176.000 0.013 0.000 0.965 214 Q CA 0.744 56.562 55.803 0.025 0.000 0.910 214 Q CB 0.257 29.009 28.738 0.024 0.000 0.980 214 Q HN 0.566 nan 8.270 nan 0.000 0.491 215 D N 0.111 120.527 120.400 0.027 0.000 2.144 215 D HA -0.050 4.590 4.640 0.000 0.000 0.207 215 D C 1.570 177.872 176.300 0.004 0.000 0.970 215 D CA 0.770 54.778 54.000 0.014 0.000 0.853 215 D CB 0.297 41.111 40.800 0.023 0.000 1.007 215 D HN -0.046 nan 8.370 nan 0.000 0.469 216 K N 0.323 120.735 120.400 0.020 0.000 2.217 216 K HA 0.007 4.328 4.320 0.000 0.000 0.202 216 K C 0.757 177.355 176.600 -0.004 0.000 1.051 216 K CA -0.071 56.227 56.287 0.018 0.000 0.952 216 K CB -0.840 31.686 32.500 0.043 0.000 0.736 216 K HN 0.200 nan 8.250 nan 0.000 0.453 217 C N 2.786 122.081 119.300 -0.009 0.000 2.611 217 C HA 0.085 4.545 4.460 0.000 0.000 0.416 217 C C 1.380 176.280 174.990 -0.150 0.000 1.366 217 C CA -0.274 58.717 59.018 -0.045 0.000 1.761 217 C CB -0.207 27.522 27.740 -0.018 0.000 2.619 217 C HN 0.321 nan 8.230 nan 0.000 0.606 218 R N 3.216 123.522 120.500 -0.323 0.000 2.397 218 R HA 0.203 4.543 4.340 0.000 0.000 0.241 218 R C 1.507 177.389 176.300 -0.698 0.000 0.914 218 R CA 0.764 56.495 56.100 -0.615 0.000 1.071 218 R CB -0.073 29.622 30.300 -1.008 0.000 1.116 218 R HN 1.265 nan 8.270 nan 0.000 0.524 219 G N 0.971 109.568 108.800 -0.339 0.000 2.198 219 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 219 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 219 G C 0.469 175.379 174.900 0.018 0.000 1.042 219 G CA 0.299 45.378 45.100 -0.036 0.000 0.791 219 G HN 0.528 nan 8.290 nan 0.000 0.502 220 W N -0.014 121.344 121.300 0.097 0.000 2.699 220 W HA 0.132 4.792 4.660 0.000 0.000 0.249 220 W C 1.866 178.380 176.519 -0.008 0.000 1.280 220 W CA -0.130 57.234 57.345 0.032 0.000 1.345 220 W CB 0.099 29.565 29.460 0.010 0.000 1.128 220 W HN 0.683 nan 8.180 nan 0.000 0.642 221 R N -0.783 119.843 120.500 0.210 0.000 3.387 221 R HA -0.280 4.060 4.340 0.000 0.000 0.254 221 R C 0.330 176.665 176.300 0.060 0.000 1.006 221 R CA 1.425 57.569 56.100 0.073 0.000 0.677 221 R CB -2.570 27.602 30.300 -0.213 0.000 1.063 221 R HN 0.170 nan 8.270 nan 0.000 0.453 222 M N -0.708 118.952 119.600 0.100 0.000 2.545 222 M HA 0.101 4.581 4.480 0.000 0.000 0.264 222 M C 2.376 178.691 176.300 0.026 0.000 1.155 222 M CA 1.080 56.408 55.300 0.046 0.000 1.162 222 M CB -0.963 31.655 32.600 0.031 0.000 1.330 222 M HN 0.614 nan 8.290 nan 0.000 0.479 223 C N 0.173 119.499 119.300 0.043 0.000 2.411 223 C HA -0.090 4.370 4.460 0.000 0.000 0.279 223 C C 2.545 177.529 174.990 -0.010 0.000 1.288 223 C CA 0.197 59.221 59.018 0.010 0.000 1.764 223 C CB -1.726 26.032 27.740 0.031 0.000 1.974 223 C HN 0.473 nan 8.230 nan 0.000 0.498 224 I N 1.663 122.244 120.570 0.019 0.000 2.264 224 I HA -0.191 3.979 4.170 0.000 0.000 0.248 224 I C 2.844 178.950 176.117 -0.018 0.000 1.111 224 I CA 2.111 63.416 61.300 0.007 0.000 1.382 224 I CB -0.767 37.273 38.000 0.066 0.000 1.060 224 I HN 0.399 nan 8.210 nan 0.000 0.418 225 T N 0.215 114.771 114.554 0.003 0.000 2.896 225 T HA -0.031 4.319 4.350 0.000 0.000 0.263 225 T C 1.933 176.591 174.700 -0.070 0.000 1.050 225 T CA 1.238 63.342 62.100 0.007 0.000 1.140 225 T CB -0.470 68.439 68.868 0.069 0.000 0.877 225 T HN 0.556 nan 8.240 nan 0.000 0.457 226 G N 0.457 109.202 108.800 -0.091 0.000 2.440 226 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 226 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 226 G C 1.001 175.798 174.900 -0.171 0.000 1.154 226 G CA 0.619 45.620 45.100 -0.165 0.000 0.767 226 G HN 0.591 nan 8.290 nan 0.000 0.552 227 C N 3.409 122.641 119.300 -0.113 0.000 2.657 227 C HA 0.349 4.809 4.460 0.000 0.000 0.404 227 C C 0.013 174.924 174.990 -0.132 0.000 1.369 227 C CA -1.374 57.601 59.018 -0.072 0.000 1.665 227 C CB 0.798 28.508 27.740 -0.050 0.000 2.453 227 C HN 0.323 nan 8.230 nan 0.000 0.599 228 P HA -0.062 nan 4.420 nan 0.000 0.233 228 P C 0.332 177.398 177.300 -0.390 0.000 1.167 228 P CA 1.377 64.148 63.100 -0.547 0.000 0.770 228 P CB -0.052 30.998 31.700 -1.085 0.000 0.837 229 Y N -0.191 120.114 120.300 0.007 0.000 2.457 229 Y HA 0.217 4.767 4.550 0.000 0.000 0.263 229 Y C 1.017 176.754 175.900 -0.272 0.000 1.164 229 Y CA -0.253 57.849 58.100 0.004 0.000 1.274 229 Y CB -0.141 38.321 38.460 0.003 0.000 1.097 229 Y HN -0.240 nan 8.280 nan 0.000 0.523 230 K N 0.846 121.183 120.400 -0.105 0.000 3.156 230 K HA -0.227 4.093 4.320 0.000 0.000 0.266 230 K C 0.186 176.574 176.600 -0.354 0.000 0.966 230 K CA 0.389 56.531 56.287 -0.242 0.000 0.719 230 K CB -0.964 31.359 32.500 -0.295 0.000 1.333 230 K HN 0.310 nan 8.250 nan 0.000 0.468 231 K N -0.103 120.131 120.400 -0.275 0.000 2.372 231 K HA 0.286 4.606 4.320 0.000 0.000 0.200 231 K C 0.735 177.078 176.600 -0.428 0.000 1.022 231 K CA 0.005 56.111 56.287 -0.302 0.000 1.125 231 K CB 0.477 32.916 32.500 -0.101 0.000 0.855 231 K HN 0.322 nan 8.250 nan 0.000 0.524 232 I N 1.226 121.517 120.570 -0.466 0.000 2.354 232 I HA 0.221 4.391 4.170 0.000 0.000 0.292 232 I C -0.860 175.023 176.117 -0.390 0.000 0.989 232 I CA -0.998 60.126 61.300 -0.293 0.000 1.188 232 I CB 1.016 38.943 38.000 -0.123 0.000 1.342 232 I HN -0.088 nan 8.210 nan 0.000 0.457 233 Y N 5.392 125.767 120.300 0.124 0.000 2.364 233 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 233 Y C -0.155 175.878 175.900 0.221 0.000 0.975 233 Y CA -0.804 57.378 58.100 0.136 0.000 1.089 233 Y CB 1.437 39.884 38.460 -0.022 0.000 1.192 233 Y HN 0.357 nan 8.280 nan 0.000 0.454 234 F N 4.417 124.542 119.950 0.292 0.000 2.495 234 F HA 0.172 4.699 4.527 0.000 0.000 0.365 234 F C 0.366 176.339 175.800 0.289 0.000 1.090 234 F CA -0.536 57.611 58.000 0.244 0.000 1.235 234 F CB 0.481 39.618 39.000 0.229 0.000 1.119 234 F HN 0.495 nan 8.300 nan 0.000 0.562 235 N N 7.829 126.264 118.700 -0.441 0.000 2.439 235 N HA -0.026 4.714 4.740 0.000 0.000 0.243 235 N C 1.049 176.146 175.510 -0.687 0.000 1.088 235 N CA -0.447 52.353 53.050 -0.415 0.000 0.940 235 N CB 0.226 38.482 38.487 -0.386 0.000 1.180 235 N HN 0.864 nan 8.380 nan 0.000 0.505 236 W N 3.923 125.090 121.300 -0.222 0.000 2.468 236 W HA -0.064 4.596 4.660 0.000 0.000 0.262 236 W C 0.983 177.447 176.519 -0.092 0.000 1.241 236 W CA 0.062 57.357 57.345 -0.084 0.000 1.232 236 W CB -0.189 29.316 29.460 0.075 0.000 1.124 236 W HN 0.475 nan 8.180 nan 0.000 0.597 237 K N 1.766 121.843 120.400 -0.539 0.000 2.078 237 K HA -0.113 4.207 4.320 0.000 0.000 0.203 237 K C 2.554 179.002 176.600 -0.254 0.000 1.043 237 K CA 1.736 57.766 56.287 -0.429 0.000 0.960 237 K CB -0.429 31.606 32.500 -0.776 0.000 0.761 237 K HN 0.005 nan 8.250 nan 0.000 0.448 238 S N -0.668 114.838 115.700 -0.324 0.000 2.453 238 S HA 0.055 4.526 4.470 0.000 0.000 0.231 238 S C 1.414 175.891 174.600 -0.205 0.000 1.005 238 S CA 0.848 58.911 58.200 -0.228 0.000 0.949 238 S CB -0.132 62.934 63.200 -0.224 0.000 0.774 238 S HN 0.608 nan 8.310 nan 0.000 0.510 239 G N 0.765 109.371 108.800 -0.323 0.000 2.148 239 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 239 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 239 G C -0.089 174.681 174.900 -0.217 0.000 0.981 239 G CA 0.495 45.469 45.100 -0.211 0.000 0.670 239 G HN 0.635 nan 8.290 nan 0.000 0.528 240 K N -0.155 120.019 120.400 -0.376 0.000 2.350 240 K HA 0.666 4.986 4.320 0.000 0.000 0.241 240 K C -0.278 176.213 176.600 -0.181 0.000 0.994 240 K CA -0.666 55.525 56.287 -0.159 0.000 0.839 240 K CB 1.817 34.254 32.500 -0.106 0.000 1.244 240 K HN 0.080 nan 8.250 nan 0.000 0.443 241 S N 1.025 116.751 115.700 0.043 0.000 2.616 241 S HA 0.296 4.766 4.470 0.000 0.000 0.277 241 S C -0.676 173.958 174.600 0.056 0.000 1.234 241 S CA -0.686 57.580 58.200 0.110 0.000 1.028 241 S CB 0.984 64.302 63.200 0.196 0.000 0.988 241 S HN 0.406 nan 8.310 nan 0.000 0.522 242 E N 0.699 120.961 120.200 0.103 0.000 2.416 242 E HA 0.585 4.936 4.350 0.000 0.000 0.273 242 E C -1.077 175.554 176.600 0.051 0.000 0.935 242 E CA -0.961 55.502 56.400 0.104 0.000 0.784 242 E CB 2.198 32.037 29.700 0.232 0.000 1.301 242 E HN 0.639 nan 8.360 nan 0.000 0.454 243 K N -0.992 119.221 120.400 -0.313 0.000 2.578 243 K HA 0.414 4.734 4.320 0.000 0.000 0.287 243 K C -0.691 175.064 176.600 -1.408 0.000 1.010 243 K CA -0.928 54.931 56.287 -0.713 0.000 0.889 243 K CB 1.172 33.460 32.500 -0.354 0.000 1.514 243 K HN 0.612 nan 8.250 nan 0.000 0.424 244 C N 2.449 121.021 119.300 -1.213 0.000 2.465 244 C HA 0.130 4.590 4.460 0.000 0.000 0.402 244 C C 1.513 176.326 174.990 -0.295 0.000 1.448 244 C CA -0.165 58.435 59.018 -0.696 0.000 1.589 244 C CB -1.666 26.005 27.740 -0.114 0.000 2.535 244 C HN 0.773 nan 8.230 nan 0.000 0.600 245 I N 3.287 123.698 120.570 -0.265 0.000 3.904 245 I HA 0.359 4.529 4.170 0.000 0.000 0.333 245 I C 0.797 176.964 176.117 0.082 0.000 1.361 245 I CA -0.379 60.887 61.300 -0.057 0.000 1.116 245 I CB -0.595 37.289 38.000 -0.193 0.000 1.028 245 I HN 0.693 nan 8.210 nan 0.000 0.398 246 F N 1.980 121.850 119.950 -0.133 0.000 3.097 246 F HA -0.342 4.185 4.527 0.000 0.000 0.278 246 F C 1.071 176.783 175.800 -0.147 0.000 0.917 246 F CA 0.154 58.027 58.000 -0.211 0.000 0.962 246 F CB -1.774 36.880 39.000 -0.576 0.000 0.964 246 F HN 0.514 nan 8.300 nan 0.000 0.668 247 C N -0.017 119.145 119.300 -0.230 0.000 3.886 247 C HA -0.306 4.154 4.460 0.000 0.000 0.295 247 C C 2.071 176.987 174.990 -0.122 0.000 1.411 247 C CA 1.027 59.925 59.018 -0.201 0.000 2.059 247 C CB -3.093 24.598 27.740 -0.081 0.000 1.329 247 C HN 0.851 nan 8.230 nan 0.000 0.670 248 Y N -0.073 120.173 120.300 -0.090 0.000 2.241 248 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 248 Y C -0.326 175.580 175.900 0.010 0.000 1.166 248 Y CA 1.710 59.799 58.100 -0.020 0.000 1.203 248 Y CB -1.901 36.544 38.460 -0.026 0.000 0.977 248 Y HN 0.354 nan 8.280 nan 0.000 0.529 249 P HA -0.123 nan 4.420 nan 0.000 0.218 249 P C 1.143 178.452 177.300 0.015 0.000 1.148 249 P CA 2.078 65.137 63.100 -0.069 0.000 0.822 249 P CB 0.014 31.655 31.700 -0.099 0.000 0.784 250 R N -1.223 119.280 120.500 0.006 0.000 2.090 250 R HA 0.081 4.421 4.340 0.000 0.000 0.219 250 R C 2.165 178.467 176.300 0.002 0.000 1.100 250 R CA 0.780 56.878 56.100 -0.003 0.000 0.991 250 R CB -0.778 29.506 30.300 -0.027 0.000 0.893 250 R HN 0.133 nan 8.270 nan 0.000 0.443 251 I N 1.909 122.489 120.570 0.017 0.000 2.208 251 I HA -0.245 3.925 4.170 0.000 0.000 0.245 251 I C 1.882 178.035 176.117 0.060 0.000 1.097 251 I CA 1.583 62.911 61.300 0.045 0.000 1.363 251 I CB -0.939 37.132 38.000 0.118 0.000 1.051 251 I HN 0.258 nan 8.210 nan 0.000 0.413 252 E N 0.543 120.794 120.200 0.085 0.000 2.219 252 E HA -0.188 4.162 4.350 0.000 0.000 0.198 252 E C 1.744 178.357 176.600 0.020 0.000 0.998 252 E CA 1.360 57.804 56.400 0.073 0.000 0.818 252 E CB -0.059 29.709 29.700 0.113 0.000 0.741 252 E HN 0.514 nan 8.360 nan 0.000 0.477 253 A N -0.681 122.145 122.820 0.010 0.000 2.430 253 A HA 0.437 4.757 4.320 0.000 0.000 0.243 253 A C 1.333 178.907 177.584 -0.016 0.000 1.254 253 A CA 0.487 52.514 52.037 -0.016 0.000 0.914 253 A CB 0.400 19.395 19.000 -0.008 0.000 0.998 253 A HN 0.254 nan 8.150 nan 0.000 0.515 254 G N -1.005 107.793 108.800 -0.003 0.000 2.131 254 G HA2 -0.186 3.774 3.960 0.000 0.000 0.223 254 G HA3 -0.186 3.774 3.960 0.000 0.000 0.223 254 G C -0.035 174.873 174.900 0.014 0.000 0.990 254 G CA 0.248 45.354 45.100 0.009 0.000 0.671 254 G HN 0.499 nan 8.290 nan 0.000 0.521 255 Q N 0.273 120.068 119.800 -0.008 0.000 2.205 255 Q HA 0.628 4.968 4.340 0.000 0.000 0.249 255 Q C -2.154 173.774 176.000 -0.119 0.000 0.948 255 Q CA -1.704 54.077 55.803 -0.037 0.000 0.895 255 Q CB 1.315 30.031 28.738 -0.037 0.000 1.249 255 Q HN 0.246 nan 8.270 nan 0.000 0.458 256 P HA 0.092 nan 4.420 nan 0.000 0.274 256 P C -0.743 176.334 177.300 -0.372 0.000 1.246 256 P CA -0.422 62.401 63.100 -0.461 0.000 0.795 256 P CB 0.425 31.490 31.700 -1.059 0.000 1.006 257 T N -2.256 112.040 114.554 -0.430 0.000 2.802 257 T HA 0.064 4.414 4.350 0.000 0.000 0.305 257 T C 1.341 175.891 174.700 -0.251 0.000 1.053 257 T CA -0.446 61.434 62.100 -0.365 0.000 1.058 257 T CB -0.124 68.417 68.868 -0.545 0.000 0.988 257 T HN 0.028 nan 8.240 nan 0.000 0.539 258 V N 1.122 120.971 119.914 -0.108 0.000 2.295 258 V HA -0.211 3.909 4.120 0.000 0.000 0.246 258 V C 3.127 179.179 176.094 -0.070 0.000 1.049 258 V CA 2.233 64.495 62.300 -0.064 0.000 1.024 258 V CB -1.241 30.595 31.823 0.021 0.000 0.648 258 V HN 1.201 nan 8.190 nan 0.000 0.447 259 C N -1.372 117.903 119.300 -0.042 0.000 2.432 259 C HA -0.043 4.417 4.460 0.000 0.000 0.282 259 C C 2.831 177.791 174.990 -0.049 0.000 1.388 259 C CA 0.542 59.552 59.018 -0.014 0.000 1.777 259 C CB -1.345 26.416 27.740 0.035 0.000 1.882 259 C HN 0.465 nan 8.230 nan 0.000 0.520 260 S N 0.862 116.475 115.700 -0.146 0.000 2.348 260 S HA -0.120 4.351 4.470 0.000 0.000 0.219 260 S C 1.956 176.436 174.600 -0.201 0.000 1.033 260 S CA 1.402 59.502 58.200 -0.166 0.000 0.974 260 S CB -0.434 62.557 63.200 -0.347 0.000 0.868 260 S HN 0.803 nan 8.310 nan 0.000 0.459 261 E N 0.691 120.659 120.200 -0.386 0.000 2.204 261 E HA -0.118 4.232 4.350 0.000 0.000 0.194 261 E C 1.529 178.130 176.600 0.002 0.000 0.989 261 E CA 1.425 57.679 56.400 -0.243 0.000 0.824 261 E CB 0.034 29.593 29.700 -0.236 0.000 0.756 261 E HN 0.622 nan 8.360 nan 0.000 0.477 262 T N -1.951 112.591 114.554 -0.020 0.000 3.107 262 T HA 0.063 4.413 4.350 0.000 0.000 0.249 262 T C 0.777 175.498 174.700 0.034 0.000 1.096 262 T CA -0.264 61.844 62.100 0.014 0.000 1.012 262 T CB -0.485 68.381 68.868 -0.004 0.000 0.977 262 T HN 0.140 nan 8.240 nan 0.000 0.527 263 C N 2.914 122.244 119.300 0.049 0.000 2.667 263 C HA 0.348 4.808 4.460 0.000 0.000 0.392 263 C C 2.079 177.099 174.990 0.050 0.000 1.332 263 C CA -0.594 58.455 59.018 0.051 0.000 1.594 263 C CB -1.617 26.160 27.740 0.061 0.000 2.345 263 C HN 0.498 nan 8.230 nan 0.000 0.594 264 V N 6.276 126.211 119.914 0.036 0.000 2.407 264 V HA -0.071 4.049 4.120 0.000 0.000 0.248 264 V C 2.489 178.599 176.094 0.027 0.000 1.055 264 V CA 2.439 64.757 62.300 0.030 0.000 1.049 264 V CB -1.069 30.766 31.823 0.021 0.000 0.662 264 V HN 1.041 nan 8.190 nan 0.000 0.455 265 G N -0.718 108.098 108.800 0.027 0.000 2.650 265 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 265 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 265 G C 0.846 175.762 174.900 0.025 0.000 1.136 265 G CA 0.078 45.197 45.100 0.031 0.000 0.789 265 G HN 0.555 nan 8.290 nan 0.000 0.536 266 R N -0.763 119.743 120.500 0.009 0.000 3.332 266 R HA -0.193 4.147 4.340 0.000 0.000 0.263 266 R C 1.210 177.468 176.300 -0.070 0.000 1.053 266 R CA 0.854 56.924 56.100 -0.051 0.000 0.705 266 R CB -2.487 27.780 30.300 -0.055 0.000 1.166 266 R HN 0.673 nan 8.270 nan 0.000 0.427 267 I N -2.834 117.732 120.570 -0.008 0.000 3.941 267 I HA 0.115 4.285 4.170 0.000 0.000 0.321 267 I C 0.376 176.546 176.117 0.089 0.000 1.284 267 I CA 0.002 61.356 61.300 0.090 0.000 1.226 267 I CB 0.280 38.361 38.000 0.136 0.000 1.045 267 I HN 0.049 nan 8.210 nan 0.000 0.420 268 R N 1.416 121.894 120.500 -0.036 0.000 2.297 268 R HA 0.479 4.819 4.340 0.000 0.000 0.308 268 R C -1.687 174.519 176.300 -0.156 0.000 1.029 268 R CA -0.425 55.696 56.100 0.034 0.000 0.929 268 R CB 0.944 31.303 30.300 0.098 0.000 1.046 268 R HN 0.158 nan 8.270 nan 0.000 0.461 269 Y N 2.237 122.599 120.300 0.104 0.000 2.393 269 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 269 Y C 0.001 175.985 175.900 0.141 0.000 0.988 269 Y CA -0.881 57.268 58.100 0.082 0.000 1.078 269 Y CB 1.867 40.355 38.460 0.047 0.000 1.203 269 Y HN 0.260 nan 8.280 nan 0.000 0.453 270 L N 2.786 124.194 121.223 0.308 0.000 2.356 270 L HA 0.899 5.239 4.340 0.000 0.000 0.277 270 L C -0.029 176.947 176.870 0.177 0.000 0.996 270 L CA -0.572 54.414 54.840 0.243 0.000 0.822 270 L CB 2.002 44.204 42.059 0.238 0.000 1.256 270 L HN 0.848 nan 8.230 nan 0.000 0.413 271 G N 1.901 110.764 108.800 0.105 0.000 2.720 271 G HA2 0.522 4.482 3.960 0.000 0.000 0.295 271 G HA3 0.522 4.482 3.960 0.000 0.000 0.295 271 G C -1.378 173.512 174.900 -0.015 0.000 1.437 271 G CA -0.545 44.582 45.100 0.046 0.000 0.886 271 G HN 0.215 nan 8.290 nan 0.000 0.509 272 V N 1.030 120.927 119.914 -0.028 0.000 2.811 272 V HA 0.430 4.550 4.120 0.000 0.000 0.302 272 V C 0.261 176.281 176.094 -0.123 0.000 1.063 272 V CA -0.037 62.227 62.300 -0.061 0.000 1.088 272 V CB 1.144 32.940 31.823 -0.045 0.000 0.982 272 V HN 0.543 nan 8.190 nan 0.000 0.485 273 L N 5.120 126.252 121.223 -0.151 0.000 2.409 273 L HA 0.538 4.878 4.340 0.000 0.000 0.272 273 L C -0.804 176.018 176.870 -0.080 0.000 0.980 273 L CA -0.464 54.236 54.840 -0.233 0.000 0.826 273 L CB 1.971 43.690 42.059 -0.566 0.000 1.268 273 L HN 0.437 nan 8.230 nan 0.000 0.407 274 L N 4.038 125.229 121.223 -0.053 0.000 2.289 274 L HA 0.490 4.830 4.340 0.000 0.000 0.285 274 L C -0.876 176.070 176.870 0.126 0.000 1.049 274 L CA -0.681 54.147 54.840 -0.021 0.000 0.804 274 L CB 1.005 43.020 42.059 -0.072 0.000 1.195 274 L HN 0.479 nan 8.230 nan 0.000 0.428 275 Y N -0.306 120.025 120.300 0.052 0.000 2.576 275 Y HA 0.521 5.071 4.550 0.000 0.000 0.346 275 Y C -0.894 175.048 175.900 0.069 0.000 1.018 275 Y CA -1.660 56.518 58.100 0.130 0.000 1.050 275 Y CB 1.232 39.814 38.460 0.204 0.000 1.280 275 Y HN 0.417 nan 8.280 nan 0.000 0.474 276 D N 1.994 122.509 120.400 0.191 0.000 2.411 276 D HA 0.365 5.005 4.640 0.000 0.000 0.225 276 D C 0.845 177.252 176.300 0.178 0.000 1.156 276 D CA 0.178 54.225 54.000 0.078 0.000 0.874 276 D CB 1.455 42.292 40.800 0.060 0.000 1.034 276 D HN 0.860 nan 8.370 nan 0.000 0.502 277 A N 3.941 126.834 122.820 0.122 0.000 1.978 277 A HA -0.187 4.133 4.320 0.000 0.000 0.220 277 A C 1.712 179.365 177.584 0.115 0.000 1.170 277 A CA 1.151 53.320 52.037 0.220 0.000 0.636 277 A CB -0.137 18.949 19.000 0.143 0.000 0.810 277 A HN 0.535 nan 8.150 nan 0.000 0.448 278 D N -0.449 119.986 120.400 0.058 0.000 2.350 278 D HA 0.075 4.715 4.640 0.000 0.000 0.216 278 D C 1.673 177.988 176.300 0.024 0.000 0.968 278 D CA 1.113 55.132 54.000 0.031 0.000 0.894 278 D CB -0.016 40.792 40.800 0.012 0.000 0.909 278 D HN 0.469 nan 8.370 nan 0.000 0.520 279 A N -0.357 122.485 122.820 0.038 0.000 2.348 279 A HA 0.172 4.492 4.320 0.000 0.000 0.224 279 A C 2.046 179.629 177.584 -0.001 0.000 1.227 279 A CA -0.269 51.776 52.037 0.014 0.000 0.885 279 A CB -0.086 18.924 19.000 0.016 0.000 0.933 279 A HN 0.099 nan 8.150 nan 0.000 0.506 280 I N -0.226 120.354 120.570 0.016 0.000 2.151 280 I HA -0.267 3.903 4.170 0.000 0.000 0.243 280 I C 2.627 178.695 176.117 -0.081 0.000 1.080 280 I CA 1.750 63.037 61.300 -0.022 0.000 1.339 280 I CB -0.079 37.922 38.000 0.001 0.000 1.039 280 I HN 0.383 nan 8.210 nan 0.000 0.409 281 E N 1.288 121.439 120.200 -0.082 0.000 2.072 281 E HA -0.243 4.107 4.350 0.000 0.000 0.191 281 E C 2.290 178.827 176.600 -0.106 0.000 0.985 281 E CA 1.282 57.607 56.400 -0.125 0.000 0.801 281 E CB -0.140 29.503 29.700 -0.095 0.000 0.750 281 E HN 0.346 nan 8.360 nan 0.000 0.452 282 R N -0.023 120.436 120.500 -0.069 0.000 2.091 282 R HA -0.132 4.208 4.340 0.000 0.000 0.238 282 R C 2.272 178.532 176.300 -0.066 0.000 1.136 282 R CA 1.467 57.532 56.100 -0.058 0.000 0.959 282 R CB -0.224 30.052 30.300 -0.040 0.000 0.856 282 R HN 0.159 nan 8.270 nan 0.000 0.437 283 A N 0.547 123.325 122.820 -0.070 0.000 1.873 283 A HA -0.039 4.281 4.320 0.000 0.000 0.215 283 A C 2.290 179.824 177.584 -0.083 0.000 1.186 283 A CA 1.500 53.492 52.037 -0.075 0.000 0.616 283 A CB -0.715 18.236 19.000 -0.081 0.000 0.823 283 A HN 0.499 nan 8.150 nan 0.000 0.442 284 A N 0.119 122.871 122.820 -0.113 0.000 2.121 284 A HA 0.017 4.337 4.320 0.000 0.000 0.218 284 A C 2.085 179.590 177.584 -0.133 0.000 1.154 284 A CA 1.855 53.806 52.037 -0.144 0.000 0.679 284 A CB -0.641 18.201 19.000 -0.263 0.000 0.795 284 A HN 1.002 nan 8.150 nan 0.000 0.458 285 S N -1.583 114.048 115.700 -0.114 0.000 2.582 285 S HA 0.170 4.640 4.470 0.000 0.000 0.234 285 S C 0.593 175.165 174.600 -0.047 0.000 0.961 285 S CA 0.317 58.468 58.200 -0.081 0.000 0.953 285 S CB -0.767 62.383 63.200 -0.084 0.000 0.800 285 S HN 0.307 nan 8.310 nan 0.000 0.471 286 T N 1.966 116.494 114.554 -0.044 0.000 2.940 286 T HA 0.065 4.415 4.350 0.000 0.000 0.309 286 T C 1.135 175.824 174.700 -0.019 0.000 1.056 286 T CA 0.206 62.287 62.100 -0.032 0.000 1.137 286 T CB 0.697 69.545 68.868 -0.033 0.000 0.976 286 T HN 0.608 nan 8.240 nan 0.000 0.547 287 E N 3.451 123.643 120.200 -0.014 0.000 2.038 287 E HA -0.195 4.155 4.350 0.000 0.000 0.195 287 E C 0.735 177.334 176.600 -0.003 0.000 1.000 287 E CA 0.868 57.264 56.400 -0.007 0.000 0.803 287 E CB 0.044 29.740 29.700 -0.007 0.000 0.750 287 E HN 0.582 nan 8.360 nan 0.000 0.448 288 N N 0.688 119.384 118.700 -0.005 0.000 2.422 288 N HA -0.048 4.692 4.740 0.000 0.000 0.264 288 N C 0.218 175.727 175.510 -0.002 0.000 1.063 288 N CA 0.107 53.155 53.050 -0.003 0.000 0.959 288 N CB 1.183 39.667 38.487 -0.004 0.000 1.087 288 N HN 0.270 nan 8.380 nan 0.000 0.483 289 E N 2.622 122.822 120.200 0.001 0.000 2.338 289 E HA -0.137 4.213 4.350 0.000 0.000 0.197 289 E C 0.467 177.065 176.600 -0.002 0.000 1.007 289 E CA 0.986 57.388 56.400 0.002 0.000 0.849 289 E CB 0.031 29.733 29.700 0.004 0.000 0.774 289 E HN 0.506 nan 8.360 nan 0.000 0.506 290 K N 0.329 120.729 120.400 -0.001 0.000 2.525 290 K HA -0.022 4.298 4.320 0.000 0.000 0.192 290 K C 0.507 177.122 176.600 0.025 0.000 1.029 290 K CA 0.558 56.848 56.287 0.005 0.000 1.029 290 K CB 0.304 32.804 32.500 0.001 0.000 0.814 290 K HN 0.110 nan 8.250 nan 0.000 0.503 291 D N 0.321 120.728 120.400 0.011 0.000 2.379 291 D HA 0.057 4.697 4.640 0.000 0.000 0.208 291 D C 1.594 177.888 176.300 -0.010 0.000 1.065 291 D CA 0.193 54.193 54.000 -0.001 0.000 0.848 291 D CB 0.312 41.102 40.800 -0.016 0.000 0.949 291 D HN 0.072 nan 8.370 nan 0.000 0.509 292 L N 0.363 121.591 121.223 0.007 0.000 2.042 292 L HA -0.218 4.122 4.340 0.000 0.000 0.210 292 L C 2.428 179.313 176.870 0.025 0.000 1.076 292 L CA 1.132 55.975 54.840 0.004 0.000 0.749 292 L CB -0.549 41.517 42.059 0.013 0.000 0.893 292 L HN 0.091 nan 8.230 nan 0.000 0.432 293 Y N 1.225 121.476 120.300 -0.082 0.000 2.070 293 Y HA -0.367 4.183 4.550 0.000 0.000 0.280 293 Y C 2.710 178.592 175.900 -0.031 0.000 1.148 293 Y CA 2.179 60.219 58.100 -0.099 0.000 1.125 293 Y CB -0.689 37.687 38.460 -0.141 0.000 0.975 293 Y HN 0.133 nan 8.280 nan 0.000 0.492 294 Q N 0.494 120.025 119.800 -0.448 0.000 2.124 294 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 294 Q C 2.209 178.042 176.000 -0.278 0.000 0.977 294 Q CA 1.653 57.156 55.803 -0.500 0.000 0.850 294 Q CB -0.252 28.304 28.738 -0.305 0.000 0.901 294 Q HN 0.306 nan 8.270 nan 0.000 0.429 295 R N 0.044 120.440 120.500 -0.173 0.000 2.105 295 R HA -0.167 4.173 4.340 0.000 0.000 0.239 295 R C 2.130 178.323 176.300 -0.178 0.000 1.135 295 R CA 1.748 57.766 56.100 -0.137 0.000 0.967 295 R CB -0.480 29.767 30.300 -0.090 0.000 0.861 295 R HN 0.570 nan 8.270 nan 0.000 0.442 296 Q N 0.473 120.158 119.800 -0.192 0.000 2.083 296 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 296 Q C 2.234 177.846 176.000 -0.647 0.000 0.969 296 Q CA 0.843 56.456 55.803 -0.316 0.000 0.838 296 Q CB 0.011 28.680 28.738 -0.114 0.000 0.900 296 Q HN 0.269 nan 8.270 nan 0.000 0.436 297 L N 0.956 121.907 121.223 -0.453 0.000 2.079 297 L HA -0.233 4.107 4.340 0.000 0.000 0.210 297 L C 1.672 178.371 176.870 -0.286 0.000 1.081 297 L CA 1.150 55.744 54.840 -0.410 0.000 0.752 297 L CB -0.372 41.539 42.059 -0.247 0.000 0.896 297 L HN 0.265 nan 8.230 nan 0.000 0.433 298 D N -0.764 119.497 120.400 -0.232 0.000 2.264 298 D HA -0.111 4.529 4.640 0.000 0.000 0.208 298 D C 2.139 178.387 176.300 -0.085 0.000 0.966 298 D CA 0.790 54.715 54.000 -0.124 0.000 0.864 298 D CB 0.105 40.840 40.800 -0.108 0.000 0.933 298 D HN 0.145 nan 8.370 nan 0.000 0.499 299 V N 0.230 120.047 119.914 -0.162 0.000 3.052 299 V HA 0.006 4.126 4.120 0.000 0.000 0.254 299 V C 0.941 177.130 176.094 0.160 0.000 1.100 299 V CA 0.277 62.555 62.300 -0.036 0.000 1.112 299 V CB -0.331 31.445 31.823 -0.077 0.000 0.738 299 V HN 0.087 nan 8.190 nan 0.000 0.469 300 F N 0.438 120.418 119.950 0.048 0.000 2.429 300 F HA 0.390 4.917 4.527 0.000 0.000 0.348 300 F C 0.148 175.997 175.800 0.082 0.000 1.109 300 F CA -0.498 57.542 58.000 0.067 0.000 1.232 300 F CB 0.571 39.573 39.000 0.003 0.000 1.157 300 F HN -0.021 nan 8.300 nan 0.000 0.564 301 L N 1.859 123.249 121.223 0.278 0.000 2.330 301 L HA 0.306 4.646 4.340 0.000 0.000 0.271 301 L C -0.346 176.587 176.870 0.106 0.000 1.013 301 L CA -1.085 53.845 54.840 0.149 0.000 0.816 301 L CB 1.340 43.436 42.059 0.062 0.000 1.287 301 L HN 0.458 nan 8.230 nan 0.000 0.435 302 D N 3.822 124.259 120.400 0.062 0.000 2.342 302 D HA 0.070 4.710 4.640 0.000 0.000 0.260 302 D C -1.456 174.738 176.300 -0.177 0.000 1.278 302 D CA -1.791 52.180 54.000 -0.048 0.000 0.910 302 D CB 1.232 42.044 40.800 0.020 0.000 1.079 302 D HN 0.245 nan 8.370 nan 0.000 0.496 303 P HA -0.105 nan 4.420 nan 0.000 0.225 303 P C 0.144 177.327 177.300 -0.195 0.000 1.148 303 P CA 0.818 63.750 63.100 -0.280 0.000 0.779 303 P CB 0.350 31.816 31.700 -0.389 0.000 0.780 304 N N -0.701 117.888 118.700 -0.185 0.000 2.280 304 N HA 0.003 4.743 4.740 0.000 0.000 0.192 304 N C 0.251 175.718 175.510 -0.072 0.000 1.109 304 N CA -0.101 52.881 53.050 -0.113 0.000 0.855 304 N CB -0.123 38.305 38.487 -0.099 0.000 0.974 304 N HN 0.026 nan 8.380 nan 0.000 0.482 305 D N 1.377 121.735 120.400 -0.069 0.000 2.336 305 D HA 0.065 4.705 4.640 0.000 0.000 0.249 305 D C -1.434 174.841 176.300 -0.041 0.000 1.213 305 D CA -2.377 51.598 54.000 -0.042 0.000 0.870 305 D CB 1.268 42.050 40.800 -0.030 0.000 1.076 305 D HN 0.073 nan 8.370 nan 0.000 0.483 306 P HA -0.210 nan 4.420 nan 0.000 0.218 306 P C 1.209 178.491 177.300 -0.029 0.000 1.146 306 P CA 1.035 64.117 63.100 -0.031 0.000 0.813 306 P CB 0.441 32.127 31.700 -0.023 0.000 0.778 307 K N 0.182 120.566 120.400 -0.026 0.000 2.057 307 K HA -0.072 4.248 4.320 0.000 0.000 0.206 307 K C 1.975 178.558 176.600 -0.029 0.000 1.050 307 K CA 1.145 57.417 56.287 -0.024 0.000 0.935 307 K CB -0.327 32.162 32.500 -0.018 0.000 0.715 307 K HN -0.084 nan 8.250 nan 0.000 0.439 308 V N 1.641 121.535 119.914 -0.034 0.000 2.358 308 V HA -0.231 3.889 4.120 0.000 0.000 0.246 308 V C 2.273 178.336 176.094 -0.052 0.000 1.047 308 V CA 1.589 63.864 62.300 -0.042 0.000 1.035 308 V CB -0.309 31.486 31.823 -0.047 0.000 0.658 308 V HN 0.311 nan 8.190 nan 0.000 0.452 309 I N 0.072 120.609 120.570 -0.054 0.000 2.163 309 I HA -0.287 3.883 4.170 0.000 0.000 0.243 309 I C 2.559 178.647 176.117 -0.048 0.000 1.085 309 I CA 1.885 63.151 61.300 -0.055 0.000 1.347 309 I CB -0.468 37.501 38.000 -0.051 0.000 1.044 309 I HN 0.397 nan 8.210 nan 0.000 0.408 310 E N 0.127 120.302 120.200 -0.040 0.000 2.106 310 E HA -0.288 4.062 4.350 0.000 0.000 0.192 310 E C 2.097 178.673 176.600 -0.039 0.000 0.984 310 E CA 1.048 57.426 56.400 -0.036 0.000 0.806 310 E CB -0.108 29.574 29.700 -0.030 0.000 0.750 310 E HN 0.395 nan 8.360 nan 0.000 0.458 311 Q N 1.087 120.863 119.800 -0.041 0.000 2.079 311 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 311 Q C 1.974 177.942 176.000 -0.054 0.000 0.974 311 Q CA 1.713 57.490 55.803 -0.043 0.000 0.840 311 Q CB -0.275 28.439 28.738 -0.041 0.000 0.898 311 Q HN 0.222 nan 8.270 nan 0.000 0.430 312 A N 0.494 123.278 122.820 -0.061 0.000 1.883 312 A HA -0.169 4.151 4.320 0.000 0.000 0.217 312 A C 2.153 179.697 177.584 -0.067 0.000 1.186 312 A CA 1.641 53.635 52.037 -0.073 0.000 0.624 312 A CB -0.855 18.099 19.000 -0.077 0.000 0.822 312 A HN 0.497 nan 8.150 nan 0.000 0.444 313 I N -0.561 119.974 120.570 -0.059 0.000 2.226 313 I HA -0.275 3.895 4.170 0.000 0.000 0.245 313 I C 2.572 178.658 176.117 -0.052 0.000 1.100 313 I CA 1.923 63.189 61.300 -0.056 0.000 1.374 313 I CB -0.285 37.686 38.000 -0.048 0.000 1.057 313 I HN 0.417 nan 8.210 nan 0.000 0.413 314 K N 0.788 121.160 120.400 -0.047 0.000 2.097 314 K HA -0.201 4.119 4.320 0.000 0.000 0.206 314 K C 1.124 177.697 176.600 -0.045 0.000 1.049 314 K CA 1.592 57.854 56.287 -0.041 0.000 0.933 314 K CB 0.038 32.516 32.500 -0.036 0.000 0.717 314 K HN 0.223 nan 8.250 nan 0.000 0.442 315 D N -0.691 119.677 120.400 -0.053 0.000 2.328 315 D HA 0.065 4.705 4.640 0.000 0.000 0.226 315 D C 0.753 177.017 176.300 -0.060 0.000 1.066 315 D CA 0.927 54.893 54.000 -0.058 0.000 0.861 315 D CB 0.691 41.448 40.800 -0.072 0.000 0.912 315 D HN 0.535 nan 8.370 nan 0.000 0.521 316 G N 0.715 109.479 108.800 -0.060 0.000 2.157 316 G HA2 -0.237 3.723 3.960 0.000 0.000 0.239 316 G HA3 -0.237 3.723 3.960 0.000 0.000 0.239 316 G C 0.257 175.113 174.900 -0.074 0.000 0.982 316 G CA -0.440 44.623 45.100 -0.063 0.000 0.650 316 G HN 0.234 nan 8.290 nan 0.000 0.527 317 I N 1.674 122.197 120.570 -0.079 0.000 2.533 317 I HA 0.229 4.399 4.170 0.000 0.000 0.284 317 I C -1.521 174.538 176.117 -0.095 0.000 1.109 317 I CA -2.512 58.740 61.300 -0.081 0.000 1.412 317 I CB 0.016 37.968 38.000 -0.082 0.000 1.396 317 I HN -0.103 nan 8.210 nan 0.000 0.543 318 P HA 0.102 nan 4.420 nan 0.000 0.268 318 P C 1.122 178.352 177.300 -0.115 0.000 1.208 318 P CA -0.183 62.793 63.100 -0.208 0.000 0.777 318 P CB 0.751 32.213 31.700 -0.396 0.000 0.875 319 L N 1.387 122.544 121.223 -0.109 0.000 2.042 319 L HA -0.222 4.118 4.340 0.000 0.000 0.210 319 L C 2.330 179.196 176.870 -0.005 0.000 1.076 319 L CA 2.257 57.068 54.840 -0.049 0.000 0.749 319 L CB -1.020 41.015 42.059 -0.039 0.000 0.893 319 L HN 0.469 nan 8.230 nan 0.000 0.432 320 S N -0.931 114.797 115.700 0.046 0.000 2.423 320 S HA -0.095 4.375 4.470 0.000 0.000 0.231 320 S C 1.855 176.501 174.600 0.075 0.000 1.014 320 S CA 0.954 59.213 58.200 0.098 0.000 0.965 320 S CB -0.571 62.755 63.200 0.209 0.000 0.785 320 S HN 0.183 nan 8.310 nan 0.000 0.495 321 V N 1.859 121.812 119.914 0.065 0.000 2.379 321 V HA -0.008 4.112 4.120 0.000 0.000 0.245 321 V C 2.422 178.509 176.094 -0.011 0.000 1.044 321 V CA 1.454 63.776 62.300 0.036 0.000 1.036 321 V CB -0.662 31.179 31.823 0.031 0.000 0.664 321 V HN 0.479 nan 8.190 nan 0.000 0.453 322 I N 0.236 120.788 120.570 -0.029 0.000 2.226 322 I HA -0.252 3.918 4.170 0.000 0.000 0.245 322 I C 2.594 178.679 176.117 -0.053 0.000 1.100 322 I CA 1.861 63.128 61.300 -0.055 0.000 1.374 322 I CB -0.250 37.716 38.000 -0.057 0.000 1.057 322 I HN 0.380 nan 8.210 nan 0.000 0.413 323 E N 1.333 121.517 120.200 -0.027 0.000 2.077 323 E HA -0.227 4.123 4.350 0.000 0.000 0.193 323 E C 2.183 178.772 176.600 -0.018 0.000 0.989 323 E CA 1.574 57.963 56.400 -0.019 0.000 0.800 323 E CB -0.071 29.632 29.700 0.004 0.000 0.746 323 E HN 0.441 nan 8.360 nan 0.000 0.452 324 A N 0.839 123.656 122.820 -0.005 0.000 1.902 324 A HA -0.056 4.264 4.320 0.000 0.000 0.217 324 A C 2.423 179.987 177.584 -0.034 0.000 1.181 324 A CA 1.751 53.789 52.037 0.002 0.000 0.623 324 A CB -0.928 18.085 19.000 0.022 0.000 0.818 324 A HN 0.414 nan 8.150 nan 0.000 0.443 325 A N -0.560 122.220 122.820 -0.067 0.000 2.019 325 A HA -0.201 4.119 4.320 0.000 0.000 0.219 325 A C 2.000 179.466 177.584 -0.196 0.000 1.164 325 A CA 1.553 53.511 52.037 -0.131 0.000 0.644 325 A CB -0.514 18.397 19.000 -0.149 0.000 0.805 325 A HN 0.683 nan 8.150 nan 0.000 0.449 326 Q N -0.630 119.080 119.800 -0.150 0.000 2.436 326 Q HA -0.098 4.242 4.340 0.000 0.000 0.209 326 Q C 0.842 176.776 176.000 -0.110 0.000 0.965 326 Q CA 1.138 56.844 55.803 -0.161 0.000 0.910 326 Q CB 0.014 28.689 28.738 -0.105 0.000 0.980 326 Q HN 0.985 nan 8.270 nan 0.000 0.491 327 Q N -0.604 119.158 119.800 -0.063 0.000 2.106 327 Q HA 0.262 4.602 4.340 0.000 0.000 0.273 327 Q C -0.441 175.563 176.000 0.007 0.000 0.853 327 Q CA -0.221 55.581 55.803 -0.001 0.000 1.118 327 Q CB 0.810 29.582 28.738 0.056 0.000 1.240 327 Q HN -0.104 nan 8.270 nan 0.000 0.445 328 S N 2.796 118.462 115.700 -0.056 0.000 2.455 328 S HA 0.191 4.661 4.470 0.000 0.000 0.278 328 S C -1.283 173.257 174.600 -0.100 0.000 1.216 328 S CA -1.226 56.948 58.200 -0.043 0.000 1.055 328 S CB 0.850 64.012 63.200 -0.063 0.000 0.939 328 S HN 0.242 nan 8.310 nan 0.000 0.494 329 P HA -0.067 nan 4.420 nan 0.000 0.221 329 P C 1.464 178.624 177.300 -0.233 0.000 1.150 329 P CA 0.691 63.666 63.100 -0.209 0.000 0.800 329 P CB 0.001 31.778 31.700 0.127 0.000 0.787 330 V N -0.728 119.117 119.914 -0.116 0.000 2.358 330 V HA -0.235 3.885 4.120 0.000 0.000 0.246 330 V C 2.619 178.563 176.094 -0.251 0.000 1.047 330 V CA 1.640 63.847 62.300 -0.155 0.000 1.035 330 V CB -1.528 30.216 31.823 -0.132 0.000 0.658 330 V HN -0.004 nan 8.190 nan 0.000 0.452 331 Y N 1.201 121.294 120.300 -0.345 0.000 2.200 331 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 331 Y C 2.494 178.135 175.900 -0.432 0.000 1.137 331 Y CA 1.787 59.670 58.100 -0.362 0.000 1.163 331 Y CB -0.099 38.178 38.460 -0.306 0.000 0.988 331 Y HN 0.157 nan 8.280 nan 0.000 0.518 332 K N -0.390 119.718 120.400 -0.486 0.000 2.057 332 K HA -0.187 4.133 4.320 0.000 0.000 0.207 332 K C 2.052 177.995 176.600 -1.095 0.000 1.049 332 K CA 2.039 57.705 56.287 -1.035 0.000 0.931 332 K CB -0.235 31.358 32.500 -1.513 0.000 0.714 332 K HN 0.400 nan 8.250 nan 0.000 0.440 333 M N -0.047 119.190 119.600 -0.605 0.000 2.254 333 M HA -0.061 4.419 4.480 0.000 0.000 0.265 333 M C 2.304 178.570 176.300 -0.056 0.000 1.066 333 M CA 1.285 56.497 55.300 -0.147 0.000 1.123 333 M CB -0.043 32.530 32.600 -0.045 0.000 1.388 333 M HN 0.198 nan 8.290 nan 0.000 0.425 334 A N -0.355 122.369 122.820 -0.160 0.000 1.911 334 A HA 0.055 4.375 4.320 0.000 0.000 0.212 334 A C 2.084 179.623 177.584 -0.075 0.000 1.189 334 A CA 0.816 52.845 52.037 -0.014 0.000 0.639 334 A CB -0.053 18.815 19.000 -0.219 0.000 0.839 334 A HN 0.307 nan 8.150 nan 0.000 0.449 335 M N -0.839 118.518 119.600 -0.406 0.000 2.552 335 M HA 0.099 4.579 4.480 0.000 0.000 0.264 335 M C 1.712 177.789 176.300 -0.371 0.000 1.159 335 M CA 0.983 55.997 55.300 -0.476 0.000 1.176 335 M CB -0.800 31.149 32.600 -1.084 0.000 1.327 335 M HN 0.492 nan 8.290 nan 0.000 0.481 336 E N -0.737 119.179 120.200 -0.474 0.000 2.079 336 E HA -0.087 4.263 4.350 0.000 0.000 0.191 336 E C 1.782 178.322 176.600 -0.099 0.000 0.961 336 E CA 0.673 56.870 56.400 -0.338 0.000 0.823 336 E CB 0.141 29.507 29.700 -0.556 0.000 0.789 336 E HN 0.453 nan 8.360 nan 0.000 0.459 337 W N 0.726 121.991 121.300 -0.059 0.000 2.863 337 W HA 0.158 4.818 4.660 0.000 0.000 0.258 337 W C 0.204 176.728 176.519 0.008 0.000 1.298 337 W CA -0.011 57.319 57.345 -0.026 0.000 1.451 337 W CB 0.145 29.582 29.460 -0.039 0.000 1.107 337 W HN -0.043 nan 8.180 nan 0.000 0.641 338 K N 0.099 120.615 120.400 0.193 0.000 3.071 338 K HA -0.215 4.105 4.320 0.000 0.000 0.265 338 K C 0.684 177.406 176.600 0.203 0.000 1.060 338 K CA 0.731 57.141 56.287 0.204 0.000 0.767 338 K CB -2.185 30.427 32.500 0.186 0.000 1.241 338 K HN 0.334 nan 8.250 nan 0.000 0.486 339 L N -1.011 120.344 121.223 0.221 0.000 2.298 339 L HA 0.122 4.462 4.340 0.000 0.000 0.209 339 L C 1.215 178.188 176.870 0.172 0.000 1.084 339 L CA 0.780 55.728 54.840 0.179 0.000 0.816 339 L CB 0.039 42.216 42.059 0.197 0.000 0.967 339 L HN 0.280 nan 8.230 nan 0.000 0.460 340 A N 0.920 123.879 122.820 0.233 0.000 2.310 340 A HA 0.691 5.011 4.320 0.000 0.000 0.299 340 A C -0.598 177.231 177.584 0.409 0.000 1.147 340 A CA -0.206 52.022 52.037 0.318 0.000 0.818 340 A CB 0.499 19.709 19.000 0.351 0.000 1.096 340 A HN 0.162 nan 8.150 nan 0.000 0.495 341 L N 3.144 124.481 121.223 0.190 0.000 2.371 341 L HA 0.533 4.873 4.340 0.000 0.000 0.262 341 L C -2.313 174.145 176.870 -0.687 0.000 1.006 341 L CA -2.286 52.358 54.840 -0.327 0.000 0.818 341 L CB 2.811 44.626 42.059 -0.407 0.000 1.354 341 L HN 0.508 nan 8.230 nan 0.000 0.415 342 P HA 0.068 nan 4.420 nan 0.000 0.272 342 P C -1.046 175.986 177.300 -0.446 0.000 1.230 342 P CA -0.438 61.885 63.100 -1.295 0.000 0.788 342 P CB 1.302 32.313 31.700 -1.148 0.000 0.949 343 L N 3.800 124.954 121.223 -0.115 0.000 2.260 343 L HA 0.284 4.624 4.340 0.000 0.000 0.289 343 L C 0.331 177.241 176.870 0.067 0.000 1.057 343 L CA -0.143 54.685 54.840 -0.020 0.000 0.811 343 L CB -1.059 41.151 42.059 0.251 0.000 1.184 343 L HN 0.412 nan 8.230 nan 0.000 0.429 344 H N 5.127 124.087 119.070 -0.183 0.000 2.592 344 H HA -0.120 4.436 4.556 0.000 0.000 0.323 344 H C -1.699 173.376 175.328 -0.422 0.000 1.117 344 H CA 0.766 56.518 56.048 -0.493 0.000 1.120 344 H CB -0.771 28.366 29.762 -1.042 0.000 1.561 344 H HN 0.629 nan 8.280 nan 0.000 0.409 345 P HA -0.185 nan 4.420 nan 0.000 0.221 345 P C 1.458 178.734 177.300 -0.040 0.000 1.145 345 P CA 1.517 64.579 63.100 -0.063 0.000 0.795 345 P CB 0.247 31.896 31.700 -0.085 0.000 0.775 346 E N -0.523 119.604 120.200 -0.122 0.000 2.401 346 E HA -0.189 4.161 4.350 0.000 0.000 0.199 346 E C 1.071 177.734 176.600 0.105 0.000 1.023 346 E CA 0.911 57.290 56.400 -0.036 0.000 0.859 346 E CB -1.030 28.637 29.700 -0.054 0.000 0.780 346 E HN 0.283 nan 8.360 nan 0.000 0.523 347 Y N 1.248 121.590 120.300 0.071 0.000 2.571 347 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 347 Y C 0.952 176.977 175.900 0.209 0.000 1.141 347 Y CA 0.301 58.447 58.100 0.078 0.000 1.308 347 Y CB -0.297 38.159 38.460 -0.008 0.000 1.002 347 Y HN 0.023 nan 8.280 nan 0.000 0.551 348 R N -0.807 119.870 120.500 0.296 0.000 3.776 348 R HA -0.190 4.150 4.340 0.000 0.000 0.312 348 R C 0.938 177.350 176.300 0.185 0.000 1.181 348 R CA 0.959 57.169 56.100 0.184 0.000 0.836 348 R CB -2.530 27.849 30.300 0.131 0.000 1.324 348 R HN 0.491 nan 8.270 nan 0.000 0.501 349 T N -2.344 112.414 114.554 0.339 0.000 3.044 349 T HA 0.285 4.635 4.350 0.000 0.000 0.250 349 T C 0.783 175.611 174.700 0.212 0.000 1.081 349 T CA 0.261 62.573 62.100 0.352 0.000 1.040 349 T CB 0.241 69.411 68.868 0.503 0.000 0.962 349 T HN 0.331 nan 8.240 nan 0.000 0.506 350 L N 0.984 122.320 121.223 0.188 0.000 3.571 350 L HA -0.065 4.275 4.340 0.000 0.000 0.630 350 L C -2.351 174.659 176.870 0.234 0.000 1.265 350 L CA -0.596 54.343 54.840 0.166 0.000 0.998 350 L CB -1.612 40.481 42.059 0.056 0.000 1.574 350 L HN 0.316 nan 8.230 nan 0.000 0.867 351 P HA -0.012 nan 4.420 nan 0.000 0.269 351 P C 0.416 177.984 177.300 0.446 0.000 1.209 351 P CA 0.032 63.309 63.100 0.295 0.000 0.776 351 P CB 0.848 32.707 31.700 0.265 0.000 0.876 352 M N 1.174 120.930 119.600 0.259 0.000 2.405 352 M HA 0.149 4.629 4.480 0.000 0.000 0.292 352 M C -0.189 176.203 176.300 0.153 0.000 1.111 352 M CA -0.116 55.282 55.300 0.162 0.000 0.979 352 M CB 0.171 32.757 32.600 -0.023 0.000 1.426 352 M HN 0.018 nan 8.290 nan 0.000 0.509 353 V N 0.954 121.060 119.914 0.320 0.000 2.326 353 V HA 0.315 4.435 4.120 0.000 0.000 0.281 353 V C -0.974 175.388 176.094 0.447 0.000 1.015 353 V CA -0.667 61.785 62.300 0.252 0.000 0.823 353 V CB 1.321 33.242 31.823 0.162 0.000 1.009 353 V HN 0.295 nan 8.190 nan 0.000 0.436 354 W N 3.721 125.004 121.300 -0.028 0.000 2.485 354 W HA 0.741 5.401 4.660 0.000 0.000 0.364 354 W C -0.639 175.802 176.519 -0.131 0.000 1.171 354 W CA -1.300 56.084 57.345 0.066 0.000 1.304 354 W CB 0.912 30.441 29.460 0.115 0.000 1.335 354 W HN 0.384 nan 8.180 nan 0.000 0.643 355 Y N -0.334 120.117 120.300 0.252 0.000 2.492 355 Y HA 0.493 5.043 4.550 0.000 0.000 0.346 355 Y C -0.280 175.691 175.900 0.119 0.000 0.997 355 Y CA -1.454 56.744 58.100 0.164 0.000 1.025 355 Y CB 1.253 39.770 38.460 0.096 0.000 1.263 355 Y HN -0.099 nan 8.280 nan 0.000 0.454 356 V N 5.672 125.747 119.914 0.268 0.000 2.432 356 V HA 0.333 4.453 4.120 0.000 0.000 0.275 356 V C -2.035 174.155 176.094 0.161 0.000 1.043 356 V CA -2.049 60.358 62.300 0.179 0.000 0.925 356 V CB 1.084 32.996 31.823 0.149 0.000 0.985 356 V HN 0.534 nan 8.190 nan 0.000 0.466 357 P HA 0.210 nan 4.420 nan 0.000 0.269 357 P C -2.710 174.631 177.300 0.068 0.000 1.215 357 P CA -1.319 61.818 63.100 0.061 0.000 0.780 357 P CB 0.298 32.001 31.700 0.006 0.000 0.898 358 P HA 0.294 nan 4.420 nan 0.000 0.284 358 P C -0.179 177.136 177.300 0.026 0.000 1.258 358 P CA -0.273 62.863 63.100 0.059 0.000 0.824 358 P CB 1.125 32.864 31.700 0.065 0.000 1.038 359 L N 1.307 122.550 121.223 0.033 0.000 2.488 359 L HA 0.544 4.884 4.340 0.000 0.000 0.249 359 L C 1.052 177.927 176.870 0.008 0.000 1.151 359 L CA -0.209 54.641 54.840 0.017 0.000 0.806 359 L CB 0.805 42.882 42.059 0.031 0.000 1.261 359 L HN 0.613 nan 8.230 nan 0.000 0.484 360 S N -1.565 114.134 115.700 -0.002 0.000 2.615 360 S HA 0.575 5.045 4.470 0.000 0.000 0.269 360 S C -2.950 171.652 174.600 0.002 0.000 1.161 360 S CA -1.262 56.936 58.200 -0.004 0.000 0.817 360 S CB 1.314 64.489 63.200 -0.042 0.000 1.131 360 S HN 0.245 nan 8.310 nan 0.000 0.467 361 P HA 0.315 nan 4.420 nan 0.000 0.270 361 P C 0.034 177.337 177.300 0.005 0.000 1.223 361 P CA -0.641 62.466 63.100 0.012 0.000 0.785 361 P CB 0.087 31.795 31.700 0.013 0.000 0.923 362 I N -1.030 119.545 120.570 0.008 0.000 2.993 362 I HA 0.090 4.260 4.170 0.000 0.000 0.286 362 I C 0.699 176.820 176.117 0.008 0.000 1.215 362 I CA -0.719 60.585 61.300 0.006 0.000 1.393 362 I CB 0.029 38.035 38.000 0.009 0.000 1.371 362 I HN 0.406 nan 8.210 nan 0.000 0.602 363 Q N 3.303 123.108 119.800 0.009 0.000 2.471 363 Q HA 0.297 4.637 4.340 0.000 0.000 0.223 363 Q C -0.406 175.599 176.000 0.009 0.000 1.045 363 Q CA -0.805 55.008 55.803 0.016 0.000 0.956 363 Q CB 0.488 29.239 28.738 0.022 0.000 1.249 363 Q HN 0.737 nan 8.270 nan 0.000 0.549 364 S N -0.016 115.688 115.700 0.006 0.000 2.562 364 S HA 0.493 4.963 4.470 0.000 0.000 0.281 364 S C -0.518 174.082 174.600 -0.000 0.000 1.333 364 S CA -0.087 58.114 58.200 0.000 0.000 1.052 364 S CB 0.770 63.966 63.200 -0.007 0.000 0.884 364 S HN 0.680 nan 8.310 nan 0.000 0.506 365 A N 1.432 124.253 122.820 0.002 0.000 2.527 365 A HA 0.826 5.146 4.320 0.000 0.000 0.293 365 A C 0.753 178.339 177.584 0.002 0.000 1.117 365 A CA -0.242 51.796 52.037 0.001 0.000 0.723 365 A CB 0.575 19.577 19.000 0.004 0.000 1.313 365 A HN 0.832 nan 8.150 nan 0.000 0.411 366 A N -0.087 122.734 122.820 0.001 0.000 2.015 366 A HA 0.257 4.577 4.320 0.000 0.000 0.219 366 A C 0.636 178.222 177.584 0.004 0.000 1.163 366 A CA 2.153 54.191 52.037 0.002 0.000 0.646 366 A CB -0.711 18.289 19.000 0.000 0.000 0.806 366 A HN 1.003 nan 8.150 nan 0.000 0.448 367 D N -4.152 116.251 120.400 0.005 0.000 2.614 367 D HA 0.596 5.236 4.640 0.000 0.000 0.264 367 D C 0.507 176.812 176.300 0.008 0.000 1.092 367 D CA -0.085 53.919 54.000 0.006 0.000 1.071 367 D CB 0.946 41.750 40.800 0.006 0.000 1.443 367 D HN -0.039 nan 8.370 nan 0.000 0.528 368 A N -0.504 122.321 122.820 0.009 0.000 2.172 368 A HA 0.498 4.818 4.320 0.000 0.000 0.216 368 A C 1.346 178.936 177.584 0.010 0.000 1.154 368 A CA 1.038 53.081 52.037 0.010 0.000 0.701 368 A CB -1.492 17.514 19.000 0.010 0.000 0.789 368 A HN 1.438 nan 8.150 nan 0.000 0.465 369 G N -1.419 107.386 108.800 0.009 0.000 2.712 369 G HA2 0.048 4.009 3.960 0.000 0.000 0.683 369 G HA3 0.048 4.009 3.960 0.000 0.000 0.683 369 G C -0.846 174.060 174.900 0.010 0.000 1.320 369 G CA -0.242 44.863 45.100 0.009 0.000 0.847 369 G HN 0.344 nan 8.290 nan 0.000 0.553 370 E N -1.044 119.162 120.200 0.010 0.000 2.378 370 E HA 0.592 4.942 4.350 0.000 0.000 0.265 370 E C 0.303 176.912 176.600 0.015 0.000 0.932 370 E CA -0.962 55.444 56.400 0.011 0.000 0.795 370 E CB 1.711 31.416 29.700 0.010 0.000 1.296 370 E HN 0.546 nan 8.360 nan 0.000 0.438 371 L N 0.963 122.196 121.223 0.017 0.000 2.456 371 L HA 0.285 4.625 4.340 0.000 0.000 0.272 371 L C 0.983 177.866 176.870 0.021 0.000 1.189 371 L CA 0.163 55.017 54.840 0.023 0.000 0.846 371 L CB 0.287 42.361 42.059 0.026 0.000 1.111 371 L HN 0.575 nan 8.230 nan 0.000 0.475 372 G N 0.510 109.325 108.800 0.026 0.000 3.119 372 G HA2 0.258 4.218 3.960 0.000 0.000 0.206 372 G HA3 0.258 4.218 3.960 0.000 0.000 0.206 372 G C 0.596 175.504 174.900 0.014 0.000 1.313 372 G CA -0.214 44.896 45.100 0.016 0.000 1.010 372 G HN 0.550 nan 8.290 nan 0.000 0.578 373 S N 0.331 116.026 115.700 -0.008 0.000 2.419 373 S HA -0.087 4.383 4.470 0.000 0.000 0.233 373 S C 1.467 176.024 174.600 -0.073 0.000 1.016 373 S CA 0.850 59.023 58.200 -0.044 0.000 0.974 373 S CB -0.113 63.047 63.200 -0.067 0.000 0.786 373 S HN 0.477 nan 8.310 nan 0.000 0.492 374 N N 0.752 119.451 118.700 -0.001 0.000 2.279 374 N HA 0.279 5.019 4.740 0.000 0.000 0.226 374 N C 1.073 176.727 175.510 0.241 0.000 1.126 374 N CA 0.600 53.727 53.050 0.128 0.000 0.846 374 N CB 0.506 39.050 38.487 0.096 0.000 1.050 374 N HN 0.403 nan 8.380 nan 0.000 0.502 375 G N 2.282 111.172 108.800 0.150 0.000 2.561 375 G HA2 -0.360 3.600 3.960 0.000 0.000 0.289 375 G HA3 -0.360 3.600 3.960 0.000 0.000 0.289 375 G C 0.941 175.879 174.900 0.064 0.000 1.169 375 G CA 0.344 45.506 45.100 0.104 0.000 0.980 375 G HN 0.355 nan 8.290 nan 0.000 0.550 376 I N 0.040 120.638 120.570 0.048 0.000 2.928 376 I HA 0.404 4.574 4.170 0.000 0.000 0.266 376 I C 1.241 177.380 176.117 0.037 0.000 1.234 376 I CA 0.202 61.521 61.300 0.033 0.000 1.483 376 I CB -0.342 37.669 38.000 0.019 0.000 1.097 376 I HN 0.274 nan 8.210 nan 0.000 0.455 377 L N 1.754 123.009 121.223 0.053 0.000 2.439 377 L HA 0.427 4.767 4.340 0.000 0.000 0.261 377 L C -2.085 174.815 176.870 0.050 0.000 1.153 377 L CA -1.933 52.940 54.840 0.054 0.000 0.808 377 L CB -0.096 42.007 42.059 0.073 0.000 1.126 377 L HN -0.137 nan 8.230 nan 0.000 0.460 378 P HA 0.046 nan 4.420 nan 0.000 0.269 378 P C -1.301 176.014 177.300 0.025 0.000 1.215 378 P CA -0.115 63.002 63.100 0.028 0.000 0.780 378 P CB 0.495 32.208 31.700 0.023 0.000 0.898 379 D N 0.476 120.884 120.400 0.014 0.000 2.217 379 D HA 0.053 4.693 4.640 0.000 0.000 0.248 379 D C 1.147 177.448 176.300 0.002 0.000 1.008 379 D CA -0.555 53.448 54.000 0.004 0.000 0.914 379 D CB 2.234 43.034 40.800 -0.000 0.000 1.182 379 D HN 0.034 nan 8.370 nan 0.000 0.451 380 V N 2.162 122.075 119.914 -0.002 0.000 2.469 380 V HA -0.275 3.845 4.120 0.000 0.000 0.251 380 V C 1.587 177.676 176.094 -0.008 0.000 1.064 380 V CA 2.060 64.357 62.300 -0.005 0.000 1.066 380 V CB -0.275 31.544 31.823 -0.007 0.000 0.667 380 V HN 0.442 nan 8.190 nan 0.000 0.461 381 E N 0.141 120.338 120.200 -0.005 0.000 2.338 381 E HA -0.097 4.253 4.350 0.000 0.000 0.197 381 E C 2.187 178.786 176.600 -0.001 0.000 1.007 381 E CA 1.315 57.713 56.400 -0.003 0.000 0.849 381 E CB -0.206 29.493 29.700 -0.001 0.000 0.774 381 E HN 0.623 nan 8.360 nan 0.000 0.506 382 S N -0.038 115.662 115.700 -0.001 0.000 2.524 382 S HA 0.156 4.627 4.470 0.000 0.000 0.216 382 S C 0.618 175.216 174.600 -0.003 0.000 0.987 382 S CA -0.217 57.983 58.200 0.001 0.000 0.909 382 S CB 0.063 63.266 63.200 0.005 0.000 0.781 382 S HN 0.144 nan 8.310 nan 0.000 0.521 383 L N 3.107 124.323 121.223 -0.012 0.000 2.514 383 L HA 0.100 4.440 4.340 0.000 0.000 0.280 383 L C 1.965 178.810 176.870 -0.041 0.000 1.223 383 L CA -0.171 54.653 54.840 -0.027 0.000 0.864 383 L CB 0.335 42.371 42.059 -0.038 0.000 1.118 383 L HN 0.304 nan 8.230 nan 0.000 0.494 384 R N 3.239 123.711 120.500 -0.048 0.000 2.153 384 R HA 0.082 4.422 4.340 0.000 0.000 0.218 384 R C 0.528 176.704 176.300 -0.207 0.000 1.072 384 R CA 0.515 56.587 56.100 -0.046 0.000 0.990 384 R CB -0.212 30.093 30.300 0.009 0.000 0.889 384 R HN 0.459 nan 8.270 nan 0.000 0.452 385 I N 5.033 125.392 120.570 -0.351 0.000 2.517 385 I HA 0.095 4.265 4.170 0.000 0.000 0.285 385 I C -1.800 174.014 176.117 -0.505 0.000 1.106 385 I CA -2.180 58.665 61.300 -0.758 0.000 1.402 385 I CB 0.866 38.534 38.000 -0.554 0.000 1.399 385 I HN 0.014 nan 8.210 nan 0.000 0.535 386 P HA -0.065 nan 4.420 nan 0.000 0.262 386 P C 0.785 178.005 177.300 -0.132 0.000 1.199 386 P CA 0.206 63.182 63.100 -0.207 0.000 0.763 386 P CB 1.378 33.002 31.700 -0.126 0.000 0.790 387 V N 3.320 123.192 119.914 -0.069 0.000 2.469 387 V HA -0.261 3.859 4.120 0.000 0.000 0.251 387 V C 2.523 178.594 176.094 -0.038 0.000 1.064 387 V CA 2.339 64.607 62.300 -0.054 0.000 1.066 387 V CB -0.856 30.944 31.823 -0.039 0.000 0.667 387 V HN 0.506 nan 8.190 nan 0.000 0.461 388 Q N -0.755 119.042 119.800 -0.005 0.000 2.167 388 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 388 Q C 1.893 177.874 176.000 -0.032 0.000 0.970 388 Q CA 2.340 58.141 55.803 -0.004 0.000 0.855 388 Q CB -0.676 28.090 28.738 0.046 0.000 0.911 388 Q HN 0.840 nan 8.270 nan 0.000 0.438 389 Y N -0.119 120.096 120.300 -0.142 0.000 2.163 389 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 389 Y C 1.577 177.352 175.900 -0.210 0.000 1.136 389 Y CA 1.720 59.693 58.100 -0.212 0.000 1.147 389 Y CB -0.130 38.128 38.460 -0.336 0.000 0.987 389 Y HN 0.128 nan 8.280 nan 0.000 0.509 390 L N -0.327 120.880 121.223 -0.026 0.000 2.131 390 L HA -0.205 4.135 4.340 0.000 0.000 0.210 390 L C 2.719 179.463 176.870 -0.209 0.000 1.092 390 L CA 1.089 55.867 54.840 -0.103 0.000 0.759 390 L CB -0.918 41.105 42.059 -0.060 0.000 0.903 390 L HN 0.353 nan 8.230 nan 0.000 0.435 391 A N 0.083 122.796 122.820 -0.179 0.000 1.930 391 A HA -0.163 4.157 4.320 0.000 0.000 0.217 391 A C 1.993 179.436 177.584 -0.234 0.000 1.175 391 A CA 1.475 53.398 52.037 -0.189 0.000 0.627 391 A CB -0.432 18.492 19.000 -0.127 0.000 0.815 391 A HN 0.402 nan 8.150 nan 0.000 0.443 392 N N -0.341 118.202 118.700 -0.261 0.000 2.309 392 N HA -0.100 4.641 4.740 0.000 0.000 0.182 392 N C 1.455 176.750 175.510 -0.359 0.000 1.018 392 N CA 1.178 54.068 53.050 -0.267 0.000 0.876 392 N CB -0.360 37.956 38.487 -0.286 0.000 0.972 392 N HN 0.449 nan 8.380 nan 0.000 0.434 393 L N -0.068 120.858 121.223 -0.495 0.000 2.162 393 L HA 0.156 4.496 4.340 0.000 0.000 0.205 393 L C 1.533 177.975 176.870 -0.714 0.000 1.086 393 L CA 1.295 55.724 54.840 -0.685 0.000 0.778 393 L CB 0.039 41.775 42.059 -0.538 0.000 0.928 393 L HN 0.048 nan 8.230 nan 0.000 0.446 394 L N -2.085 118.855 121.223 -0.470 0.000 2.717 394 L HA 0.215 4.555 4.340 0.000 0.000 0.239 394 L C 0.821 177.451 176.870 -0.400 0.000 1.086 394 L CA 0.769 55.356 54.840 -0.422 0.000 0.897 394 L CB 0.012 41.865 42.059 -0.343 0.000 1.214 394 L HN 0.279 nan 8.230 nan 0.000 0.508 395 T N -3.226 111.129 114.554 -0.332 0.000 3.442 395 T HA 0.559 4.909 4.350 0.000 0.000 0.295 395 T C 0.795 175.388 174.700 -0.179 0.000 1.007 395 T CA 0.212 62.142 62.100 -0.284 0.000 0.962 395 T CB 0.858 69.553 68.868 -0.290 0.000 1.187 395 T HN 0.178 nan 8.240 nan 0.000 0.490 396 A N 0.209 122.925 122.820 -0.174 0.000 2.832 396 A HA 0.140 4.460 4.320 0.000 0.000 0.280 396 A C 1.922 179.451 177.584 -0.091 0.000 1.464 396 A CA 1.237 53.206 52.037 -0.113 0.000 0.804 396 A CB -2.142 16.812 19.000 -0.076 0.000 1.020 396 A HN 2.332 nan 8.150 nan 0.000 0.563 397 G N -1.727 107.005 108.800 -0.114 0.000 2.195 397 G HA2 -0.170 3.790 3.960 0.000 0.000 0.246 397 G HA3 -0.170 3.790 3.960 0.000 0.000 0.246 397 G C -0.080 174.779 174.900 -0.069 0.000 0.984 397 G CA 0.885 45.934 45.100 -0.085 0.000 0.633 397 G HN 1.528 nan 8.290 nan 0.000 0.525 398 D N 1.446 121.802 120.400 -0.074 0.000 2.336 398 D HA 0.460 5.100 4.640 0.000 0.000 0.249 398 D C 1.991 178.250 176.300 -0.068 0.000 1.213 398 D CA 0.595 54.563 54.000 -0.053 0.000 0.870 398 D CB 0.896 41.676 40.800 -0.034 0.000 1.076 398 D HN 0.292 nan 8.370 nan 0.000 0.483 399 T N 1.204 115.728 114.554 -0.049 0.000 2.995 399 T HA -0.123 4.227 4.350 0.000 0.000 0.269 399 T C 1.737 176.412 174.700 -0.042 0.000 1.091 399 T CA 0.708 62.778 62.100 -0.050 0.000 1.128 399 T CB 0.080 68.929 68.868 -0.031 0.000 0.891 399 T HN 0.383 nan 8.240 nan 0.000 0.492 400 K N 2.030 122.416 120.400 -0.025 0.000 2.015 400 K HA -0.107 4.213 4.320 0.000 0.000 0.216 400 K C -0.412 176.184 176.600 -0.008 0.000 1.052 400 K CA 1.900 58.182 56.287 -0.007 0.000 0.937 400 K CB -0.885 31.622 32.500 0.012 0.000 0.719 400 K HN 0.343 nan 8.250 nan 0.000 0.446 401 P HA -0.097 nan 4.420 nan 0.000 0.221 401 P C 1.478 178.730 177.300 -0.079 0.000 1.150 401 P CA 1.035 64.110 63.100 -0.040 0.000 0.800 401 P CB 0.046 31.662 31.700 -0.140 0.000 0.787 402 V N 0.501 120.354 119.914 -0.101 0.000 2.307 402 V HA -0.197 3.923 4.120 0.000 0.000 0.245 402 V C 2.836 178.904 176.094 -0.044 0.000 1.045 402 V CA 1.442 63.690 62.300 -0.088 0.000 1.024 402 V CB -1.245 30.518 31.823 -0.099 0.000 0.651 402 V HN -0.005 nan 8.190 nan 0.000 0.449 403 L N -0.218 120.985 121.223 -0.034 0.000 2.042 403 L HA -0.222 4.118 4.340 0.000 0.000 0.210 403 L C 2.761 179.629 176.870 -0.004 0.000 1.076 403 L CA 2.006 56.836 54.840 -0.017 0.000 0.749 403 L CB -0.591 41.460 42.059 -0.013 0.000 0.893 403 L HN 0.290 nan 8.230 nan 0.000 0.432 404 R N 0.189 120.691 120.500 0.004 0.000 2.073 404 R HA -0.198 4.142 4.340 0.000 0.000 0.234 404 R C 2.323 178.641 176.300 0.029 0.000 1.134 404 R CA 1.546 57.659 56.100 0.022 0.000 0.952 404 R CB -0.252 30.072 30.300 0.040 0.000 0.850 404 R HN 0.344 nan 8.270 nan 0.000 0.433 405 A N 1.104 123.939 122.820 0.026 0.000 1.858 405 A HA -0.130 4.190 4.320 0.000 0.000 0.216 405 A C 2.232 179.834 177.584 0.029 0.000 1.190 405 A CA 1.342 53.403 52.037 0.040 0.000 0.617 405 A CB -0.619 18.401 19.000 0.033 0.000 0.827 405 A HN 0.351 nan 8.150 nan 0.000 0.443 406 L N -0.855 120.376 121.223 0.014 0.000 2.046 406 L HA -0.202 4.138 4.340 0.000 0.000 0.208 406 L C 2.655 179.533 176.870 0.013 0.000 1.077 406 L CA 1.780 56.627 54.840 0.012 0.000 0.747 406 L CB -0.474 41.584 42.059 -0.002 0.000 0.896 406 L HN 0.362 nan 8.230 nan 0.000 0.432 407 K N -0.087 120.318 120.400 0.008 0.000 2.057 407 K HA -0.170 4.151 4.320 0.000 0.000 0.207 407 K C 2.310 178.915 176.600 0.008 0.000 1.049 407 K CA 1.350 57.640 56.287 0.005 0.000 0.931 407 K CB -0.030 32.470 32.500 0.000 0.000 0.714 407 K HN 0.242 nan 8.250 nan 0.000 0.440 408 R N -0.154 120.354 120.500 0.013 0.000 2.092 408 R HA -0.032 4.308 4.340 0.000 0.000 0.231 408 R C 2.340 178.642 176.300 0.004 0.000 1.119 408 R CA 1.144 57.247 56.100 0.006 0.000 0.970 408 R CB -0.098 30.212 30.300 0.017 0.000 0.864 408 R HN 0.168 nan 8.270 nan 0.000 0.440 409 M N 0.460 120.069 119.600 0.015 0.000 2.086 409 M HA -0.144 4.336 4.480 0.000 0.000 0.261 409 M C 2.318 178.643 176.300 0.040 0.000 1.067 409 M CA 1.605 56.919 55.300 0.023 0.000 1.116 409 M CB -0.740 31.880 32.600 0.033 0.000 1.348 409 M HN 0.171 nan 8.290 nan 0.000 0.407 410 L N -0.283 120.964 121.223 0.039 0.000 2.093 410 L HA -0.144 4.196 4.340 0.000 0.000 0.208 410 L C 2.775 179.690 176.870 0.076 0.000 1.085 410 L CA 1.004 55.876 54.840 0.053 0.000 0.755 410 L CB -0.905 41.175 42.059 0.036 0.000 0.904 410 L HN 0.261 nan 8.230 nan 0.000 0.435 411 A N -0.057 122.794 122.820 0.052 0.000 1.902 411 A HA -0.283 4.037 4.320 0.000 0.000 0.217 411 A C 2.362 180.025 177.584 0.131 0.000 1.181 411 A CA 1.976 54.052 52.037 0.065 0.000 0.623 411 A CB -0.559 18.447 19.000 0.009 0.000 0.818 411 A HN 0.443 nan 8.150 nan 0.000 0.443 412 M N -0.475 119.178 119.600 0.090 0.000 2.080 412 M HA -0.235 4.245 4.480 0.000 0.000 0.260 412 M C 2.258 178.660 176.300 0.170 0.000 1.068 412 M CA 1.984 57.360 55.300 0.128 0.000 1.109 412 M CB -0.232 32.407 32.600 0.066 0.000 1.342 412 M HN 0.409 nan 8.290 nan 0.000 0.405 413 R N -0.932 119.646 120.500 0.130 0.000 2.083 413 R HA -0.209 4.131 4.340 0.000 0.000 0.237 413 R C 2.558 178.916 176.300 0.096 0.000 1.137 413 R CA 1.783 57.945 56.100 0.104 0.000 0.951 413 R CB -1.167 29.187 30.300 0.090 0.000 0.851 413 R HN 0.622 nan 8.270 nan 0.000 0.434 414 H N 0.344 119.447 119.070 0.053 0.000 2.319 414 H HA -0.219 4.337 4.556 0.000 0.000 0.299 414 H C 1.914 177.275 175.328 0.055 0.000 1.092 414 H CA 2.111 58.187 56.048 0.045 0.000 1.302 414 H CB -0.341 29.452 29.762 0.051 0.000 1.373 414 H HN 0.325 nan 8.280 nan 0.000 0.497 415 Y N 1.778 122.125 120.300 0.078 0.000 2.181 415 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 415 Y C 2.338 178.175 175.900 -0.104 0.000 1.146 415 Y CA 1.694 59.794 58.100 0.001 0.000 1.164 415 Y CB -0.011 38.469 38.460 0.034 0.000 0.982 415 Y HN 0.007 nan 8.280 nan 0.000 0.515 416 K N 0.594 120.836 120.400 -0.264 0.000 2.148 416 K HA -0.152 4.168 4.320 0.000 0.000 0.204 416 K C 2.183 178.591 176.600 -0.320 0.000 1.050 416 K CA 1.319 57.358 56.287 -0.413 0.000 0.942 416 K CB -0.425 31.917 32.500 -0.262 0.000 0.724 416 K HN 0.409 nan 8.250 nan 0.000 0.446 417 R N 0.673 121.035 120.500 -0.229 0.000 2.092 417 R HA -0.036 4.304 4.340 0.000 0.000 0.231 417 R C 2.142 178.302 176.300 -0.233 0.000 1.119 417 R CA 1.185 57.169 56.100 -0.195 0.000 0.970 417 R CB -0.115 30.092 30.300 -0.155 0.000 0.864 417 R HN 0.130 nan 8.270 nan 0.000 0.440 418 A N 1.009 123.646 122.820 -0.304 0.000 1.902 418 A HA -0.231 4.089 4.320 0.000 0.000 0.217 418 A C 2.022 179.465 177.584 -0.235 0.000 1.181 418 A CA 1.705 53.586 52.037 -0.260 0.000 0.623 418 A CB -0.573 18.271 19.000 -0.260 0.000 0.818 418 A HN 0.587 nan 8.150 nan 0.000 0.443 419 E N -0.411 119.590 120.200 -0.331 0.000 2.028 419 E HA -0.179 4.171 4.350 0.000 0.000 0.191 419 E C 2.064 178.532 176.600 -0.219 0.000 0.988 419 E CA 1.950 58.163 56.400 -0.312 0.000 0.799 419 E CB -0.175 29.233 29.700 -0.486 0.000 0.755 419 E HN 0.698 nan 8.360 nan 0.000 0.447 420 T N -2.294 112.129 114.554 -0.217 0.000 3.067 420 T HA 0.062 4.412 4.350 0.000 0.000 0.261 420 T C 1.707 176.343 174.700 -0.107 0.000 1.110 420 T CA 0.673 62.684 62.100 -0.149 0.000 1.113 420 T CB 0.501 69.284 68.868 -0.141 0.000 0.917 420 T HN 0.026 nan 8.240 nan 0.000 0.499 421 V N 1.296 121.143 119.914 -0.112 0.000 2.743 421 V HA 0.122 4.242 4.120 0.000 0.000 0.237 421 V C 2.022 178.070 176.094 -0.076 0.000 1.113 421 V CA 0.889 63.139 62.300 -0.082 0.000 1.141 421 V CB 0.133 31.909 31.823 -0.078 0.000 0.873 421 V HN 0.332 nan 8.190 nan 0.000 0.486 422 D N 0.566 120.911 120.400 -0.091 0.000 2.333 422 D HA 0.132 4.772 4.640 0.000 0.000 0.208 422 D C 1.690 177.947 176.300 -0.071 0.000 0.984 422 D CA 1.150 55.105 54.000 -0.075 0.000 0.873 422 D CB 0.285 41.038 40.800 -0.079 0.000 0.935 422 D HN 0.499 nan 8.370 nan 0.000 0.521 423 G N 1.566 110.312 108.800 -0.089 0.000 2.273 423 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 423 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 423 G C 0.080 174.937 174.900 -0.072 0.000 1.047 423 G CA 0.443 45.494 45.100 -0.080 0.000 0.869 423 G HN 0.314 nan 8.290 nan 0.000 0.502 424 K N -1.334 119.014 120.400 -0.087 0.000 2.444 424 K HA 0.663 4.983 4.320 0.000 0.000 0.252 424 K C -0.414 176.143 176.600 -0.070 0.000 0.993 424 K CA -1.105 55.145 56.287 -0.061 0.000 0.847 424 K CB 2.663 35.137 32.500 -0.044 0.000 1.340 424 K HN 0.012 nan 8.250 nan 0.000 0.446 425 V N 1.733 121.636 119.914 -0.017 0.000 2.364 425 V HA 0.168 4.288 4.120 0.000 0.000 0.272 425 V C -0.766 175.376 176.094 0.079 0.000 1.036 425 V CA -0.210 62.113 62.300 0.039 0.000 0.880 425 V CB 0.979 32.846 31.823 0.074 0.000 0.991 425 V HN 0.664 nan 8.190 nan 0.000 0.460 426 D N 3.329 123.813 120.400 0.139 0.000 2.402 426 D HA 0.240 4.880 4.640 0.000 0.000 0.252 426 D C 0.789 177.273 176.300 0.307 0.000 1.294 426 D CA -0.240 53.869 54.000 0.181 0.000 0.948 426 D CB 1.914 42.797 40.800 0.138 0.000 1.202 426 D HN 0.600 nan 8.370 nan 0.000 0.561 427 T N 0.486 115.159 114.554 0.199 0.000 3.122 427 T HA 0.137 4.487 4.350 0.000 0.000 0.250 427 T C 1.627 176.365 174.700 0.065 0.000 1.067 427 T CA -0.263 61.904 62.100 0.112 0.000 0.966 427 T CB 0.308 69.189 68.868 0.022 0.000 1.002 427 T HN 0.186 nan 8.240 nan 0.000 0.542 428 R N 1.140 121.695 120.500 0.091 0.000 2.094 428 R HA -0.109 4.231 4.340 0.000 0.000 0.239 428 R C 2.628 178.891 176.300 -0.062 0.000 1.137 428 R CA 1.922 58.029 56.100 0.012 0.000 0.943 428 R CB -0.816 29.492 30.300 0.013 0.000 0.850 428 R HN 0.541 nan 8.270 nan 0.000 0.433 429 A N 0.848 123.588 122.820 -0.134 0.000 1.930 429 A HA -0.114 4.206 4.320 0.000 0.000 0.217 429 A C 2.275 179.820 177.584 -0.065 0.000 1.175 429 A CA 1.059 52.993 52.037 -0.172 0.000 0.627 429 A CB -0.467 18.362 19.000 -0.284 0.000 0.815 429 A HN 0.265 nan 8.150 nan 0.000 0.443 430 L N -0.795 120.407 121.223 -0.035 0.000 2.017 430 L HA -0.218 4.122 4.340 0.000 0.000 0.208 430 L C 2.568 179.406 176.870 -0.054 0.000 1.073 430 L CA 1.798 56.598 54.840 -0.067 0.000 0.745 430 L CB -0.750 41.218 42.059 -0.150 0.000 0.894 430 L HN 0.453 nan 8.230 nan 0.000 0.432 431 E N 0.035 120.209 120.200 -0.043 0.000 2.110 431 E HA -0.279 4.071 4.350 0.000 0.000 0.193 431 E C 2.060 178.645 176.600 -0.025 0.000 0.988 431 E CA 1.223 57.605 56.400 -0.030 0.000 0.804 431 E CB -0.053 29.635 29.700 -0.020 0.000 0.745 431 E HN 0.443 nan 8.360 nan 0.000 0.458 432 E N 0.581 120.761 120.200 -0.033 0.000 2.204 432 E HA -0.144 4.206 4.350 0.000 0.000 0.195 432 E C 1.627 178.214 176.600 -0.021 0.000 0.990 432 E CA 1.321 57.703 56.400 -0.030 0.000 0.821 432 E CB 0.293 29.965 29.700 -0.047 0.000 0.750 432 E HN 0.243 nan 8.360 nan 0.000 0.477 433 V N -3.619 116.282 119.914 -0.021 0.000 3.483 433 V HA 0.463 4.583 4.120 0.000 0.000 0.301 433 V C 0.987 177.081 176.094 0.001 0.000 1.389 433 V CA 0.239 62.534 62.300 -0.008 0.000 1.101 433 V CB 0.059 31.876 31.823 -0.009 0.000 0.971 433 V HN 0.227 nan 8.190 nan 0.000 0.434 434 G N 0.955 109.753 108.800 -0.004 0.000 2.176 434 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 434 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 434 G C -0.261 174.643 174.900 0.007 0.000 1.024 434 G CA 0.611 45.714 45.100 0.005 0.000 0.755 434 G HN 0.588 nan 8.290 nan 0.000 0.507 435 L N 0.647 121.860 121.223 -0.017 0.000 2.334 435 L HA 0.729 5.069 4.340 0.000 0.000 0.273 435 L C 1.138 177.969 176.870 -0.065 0.000 1.013 435 L CA -0.476 54.346 54.840 -0.031 0.000 0.816 435 L CB 1.985 44.005 42.059 -0.066 0.000 1.278 435 L HN 0.365 nan 8.230 nan 0.000 0.431 436 T N -2.826 111.693 114.554 -0.057 0.000 2.912 436 T HA 0.256 4.606 4.350 0.000 0.000 0.280 436 T C 0.760 175.362 174.700 -0.164 0.000 0.989 436 T CA -0.710 61.343 62.100 -0.078 0.000 0.995 436 T CB 1.611 70.466 68.868 -0.022 0.000 1.077 436 T HN 0.628 nan 8.240 nan 0.000 0.531 437 E N 0.300 120.386 120.200 -0.189 0.000 2.110 437 E HA -0.113 4.237 4.350 0.000 0.000 0.193 437 E C 2.404 178.918 176.600 -0.143 0.000 0.988 437 E CA 1.134 57.355 56.400 -0.299 0.000 0.804 437 E CB -0.373 29.236 29.700 -0.151 0.000 0.745 437 E HN 0.785 nan 8.360 nan 0.000 0.458 438 A N 1.123 123.919 122.820 -0.040 0.000 1.902 438 A HA -0.264 4.056 4.320 0.000 0.000 0.217 438 A C 2.029 179.642 177.584 0.050 0.000 1.181 438 A CA 1.448 53.504 52.037 0.032 0.000 0.623 438 A CB -0.429 18.605 19.000 0.057 0.000 0.818 438 A HN 0.199 nan 8.150 nan 0.000 0.443 439 Q N -0.751 119.066 119.800 0.028 0.000 2.079 439 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 439 Q C 2.435 178.336 176.000 -0.165 0.000 0.974 439 Q CA 1.310 57.139 55.803 0.043 0.000 0.840 439 Q CB -0.380 28.403 28.738 0.076 0.000 0.898 439 Q HN 0.679 nan 8.270 nan 0.000 0.430 440 A N 1.048 123.756 122.820 -0.187 0.000 1.933 440 A HA -0.242 4.078 4.320 0.000 0.000 0.218 440 A C 1.945 179.504 177.584 -0.041 0.000 1.175 440 A CA 1.423 53.343 52.037 -0.195 0.000 0.628 440 A CB -0.376 18.426 19.000 -0.330 0.000 0.814 440 A HN 0.350 nan 8.150 nan 0.000 0.444 441 Q N -1.086 118.732 119.800 0.030 0.000 2.123 441 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 441 Q C 2.054 178.152 176.000 0.164 0.000 0.966 441 Q CA 1.358 57.248 55.803 0.145 0.000 0.845 441 Q CB -0.087 28.736 28.738 0.142 0.000 0.907 441 Q HN 0.840 nan 8.270 nan 0.000 0.439 442 E N 0.616 120.887 120.200 0.119 0.000 2.107 442 E HA -0.133 4.218 4.350 0.000 0.000 0.191 442 E C 1.971 178.618 176.600 0.079 0.000 0.982 442 E CA 0.552 57.101 56.400 0.248 0.000 0.809 442 E CB 0.101 30.063 29.700 0.437 0.000 0.756 442 E HN 0.303 nan 8.360 nan 0.000 0.459 443 M N -0.311 119.012 119.600 -0.461 0.000 2.080 443 M HA -0.209 4.271 4.480 0.000 0.000 0.260 443 M C 2.181 178.365 176.300 -0.193 0.000 1.068 443 M CA 1.622 56.424 55.300 -0.829 0.000 1.109 443 M CB -0.412 31.666 32.600 -0.869 0.000 1.342 443 M HN 0.255 nan 8.290 nan 0.000 0.405 444 Y N 0.806 121.024 120.300 -0.136 0.000 2.181 444 Y HA -0.295 4.256 4.550 0.000 0.000 0.288 444 Y C 2.597 178.508 175.900 0.017 0.000 1.146 444 Y CA 2.034 60.117 58.100 -0.029 0.000 1.164 444 Y CB -0.251 38.215 38.460 0.010 0.000 0.982 444 Y HN 0.125 nan 8.280 nan 0.000 0.515 445 R N -0.974 119.569 120.500 0.072 0.000 2.083 445 R HA -0.244 4.096 4.340 0.000 0.000 0.237 445 R C 1.811 178.031 176.300 -0.133 0.000 1.137 445 R CA 2.270 58.343 56.100 -0.045 0.000 0.951 445 R CB -0.852 29.468 30.300 0.033 0.000 0.851 445 R HN 0.472 nan 8.270 nan 0.000 0.434 446 Y N 0.357 120.665 120.300 0.013 0.000 2.286 446 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 446 Y C 2.129 178.079 175.900 0.082 0.000 1.124 446 Y CA 1.106 59.260 58.100 0.090 0.000 1.178 446 Y CB 0.105 38.671 38.460 0.177 0.000 1.010 446 Y HN 0.015 nan 8.280 nan 0.000 0.536 447 L N -1.725 119.563 121.223 0.108 0.000 2.202 447 L HA 0.020 4.360 4.340 0.000 0.000 0.205 447 L C 2.395 179.261 176.870 -0.006 0.000 1.083 447 L CA 0.847 55.732 54.840 0.075 0.000 0.790 447 L CB -0.509 41.550 42.059 0.000 0.000 0.942 447 L HN 0.146 nan 8.230 nan 0.000 0.452 448 A N 0.140 122.836 122.820 -0.206 0.000 1.884 448 A HA 0.021 4.341 4.320 0.000 0.000 0.212 448 A C 2.095 179.510 177.584 -0.281 0.000 1.265 448 A CA 0.464 52.312 52.037 -0.315 0.000 0.626 448 A CB -0.311 18.257 19.000 -0.719 0.000 0.943 448 A HN 0.106 nan 8.150 nan 0.000 0.466 449 I N -0.263 120.076 120.570 -0.386 0.000 2.202 449 I HA -0.083 4.087 4.170 0.000 0.000 0.242 449 I C 1.807 177.844 176.117 -0.133 0.000 1.091 449 I CA 1.350 62.517 61.300 -0.221 0.000 1.368 449 I CB -1.742 36.137 38.000 -0.202 0.000 1.058 449 I HN 0.559 nan 8.210 nan 0.000 0.410 450 A N 2.086 124.835 122.820 -0.119 0.000 2.466 450 A HA -0.273 4.047 4.320 0.000 0.000 0.295 450 A C 0.394 177.904 177.584 -0.122 0.000 1.465 450 A CA 0.550 52.544 52.037 -0.072 0.000 0.744 450 A CB -2.703 16.286 19.000 -0.018 0.000 1.098 450 A HN 0.669 nan 8.150 nan 0.000 0.402 451 N N -1.045 117.580 118.700 -0.125 0.000 2.441 451 N HA 0.226 4.966 4.740 0.000 0.000 0.251 451 N C 0.979 176.436 175.510 -0.087 0.000 1.242 451 N CA 0.373 53.377 53.050 -0.075 0.000 0.898 451 N CB 0.115 38.564 38.487 -0.063 0.000 1.100 451 N HN 0.558 nan 8.380 nan 0.000 0.443 452 Y N 1.830 122.044 120.300 -0.143 0.000 2.102 452 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 452 Y C 2.308 178.130 175.900 -0.130 0.000 1.178 452 Y CA 1.876 59.884 58.100 -0.153 0.000 1.146 452 Y CB -0.022 38.438 38.460 -0.001 0.000 0.968 452 Y HN 0.651 nan 8.280 nan 0.000 0.504 453 E N -0.909 119.394 120.200 0.172 0.000 2.338 453 E HA -0.191 4.159 4.350 0.000 0.000 0.197 453 E C 0.955 177.557 176.600 0.003 0.000 1.007 453 E CA 1.497 57.970 56.400 0.120 0.000 0.849 453 E CB -0.341 29.433 29.700 0.124 0.000 0.774 453 E HN 0.541 nan 8.360 nan 0.000 0.506 454 D N 0.769 121.118 120.400 -0.086 0.000 2.301 454 D HA 0.070 4.710 4.640 0.000 0.000 0.206 454 D C 1.961 178.285 176.300 0.039 0.000 0.979 454 D CA 0.265 54.232 54.000 -0.055 0.000 0.874 454 D CB 0.057 40.653 40.800 -0.340 0.000 0.968 454 D HN 0.196 nan 8.370 nan 0.000 0.510 455 R N -0.204 120.097 120.500 -0.331 0.000 2.093 455 R HA 0.049 4.389 4.340 0.000 0.000 0.224 455 R C 0.021 175.952 176.300 -0.615 0.000 1.101 455 R CA 0.626 56.314 56.100 -0.687 0.000 0.979 455 R CB 0.132 29.514 30.300 -1.530 0.000 0.877 455 R HN 0.084 nan 8.270 nan 0.000 0.441 456 F N 0.100 119.935 119.950 -0.192 0.000 2.445 456 F HA 0.316 4.843 4.527 0.000 0.000 0.348 456 F C -0.239 175.524 175.800 -0.062 0.000 1.125 456 F CA -1.304 56.593 58.000 -0.171 0.000 0.983 456 F CB 1.733 40.518 39.000 -0.359 0.000 1.198 456 F HN -0.389 nan 8.300 nan 0.000 0.436 457 V N 4.410 124.423 119.914 0.165 0.000 2.260 457 V HA 0.298 4.418 4.120 0.000 0.000 0.263 457 V C -0.412 175.743 176.094 0.103 0.000 1.036 457 V CA -0.573 61.800 62.300 0.122 0.000 0.874 457 V CB 0.857 32.746 31.823 0.110 0.000 1.116 457 V HN 0.492 nan 8.190 nan 0.000 0.454 458 V N 6.105 126.079 119.914 0.100 0.000 2.350 458 V HA 0.456 4.576 4.120 0.000 0.000 0.276 458 V C -1.622 174.507 176.094 0.059 0.000 1.028 458 V CA -1.332 61.014 62.300 0.076 0.000 0.860 458 V CB 1.814 33.672 31.823 0.058 0.000 0.990 458 V HN 0.564 nan 8.190 nan 0.000 0.453 459 P HA 0.282 nan 4.420 nan 0.000 0.281 459 P C -0.228 177.084 177.300 0.020 0.000 1.281 459 P CA -0.393 62.734 63.100 0.045 0.000 0.811 459 P CB 1.310 33.049 31.700 0.066 0.000 1.154 460 S N -0.393 115.280 115.700 -0.044 0.000 2.585 460 S HA 0.090 4.560 4.470 0.000 0.000 0.273 460 S C 1.097 175.669 174.600 -0.046 0.000 1.339 460 S CA -0.239 57.880 58.200 -0.135 0.000 1.028 460 S CB -0.355 62.599 63.200 -0.408 0.000 0.906 460 S HN 0.361 nan 8.310 nan 0.000 0.528 461 S N 2.686 118.381 115.700 -0.007 0.000 2.593 461 S HA 0.136 4.606 4.470 0.000 0.000 0.217 461 S C -0.153 174.528 174.600 0.135 0.000 0.966 461 S CA -0.150 58.097 58.200 0.078 0.000 0.914 461 S CB -0.488 62.757 63.200 0.074 0.000 0.776 461 S HN 0.851 nan 8.310 nan 0.000 0.523 462 H N 1.206 120.295 119.070 0.033 0.000 2.604 462 H HA -0.118 4.438 4.556 0.000 0.000 0.324 462 H C 0.773 176.120 175.328 0.031 0.000 1.068 462 H CA 0.466 56.531 56.048 0.029 0.000 1.091 462 H CB -0.913 28.860 29.762 0.019 0.000 1.611 462 H HN 0.475 nan 8.280 nan 0.000 0.387 463 R N 1.015 121.569 120.500 0.090 0.000 2.328 463 R HA -0.102 4.239 4.340 0.000 0.000 0.207 463 R C 2.004 178.353 176.300 0.082 0.000 1.056 463 R CA 1.183 57.331 56.100 0.080 0.000 1.016 463 R CB 0.171 30.509 30.300 0.065 0.000 0.872 463 R HN 0.586 nan 8.270 nan 0.000 0.471 464 E N 1.241 121.500 120.200 0.099 0.000 2.299 464 E HA -0.071 4.279 4.350 0.000 0.000 0.193 464 E C 0.446 177.093 176.600 0.079 0.000 0.998 464 E CA 0.344 56.799 56.400 0.092 0.000 0.851 464 E CB -0.070 29.692 29.700 0.102 0.000 0.795 464 E HN 0.262 nan 8.360 nan 0.000 0.492 465 L N 1.252 122.526 121.223 0.085 0.000 2.410 465 L HA 0.214 4.554 4.340 0.000 0.000 0.273 465 L C 1.074 177.964 176.870 0.033 0.000 1.152 465 L CA 0.370 55.238 54.840 0.047 0.000 0.855 465 L CB 0.663 42.740 42.059 0.030 0.000 1.129 465 L HN 0.252 nan 8.230 nan 0.000 0.463 466 A N 2.682 125.513 122.820 0.018 0.000 2.861 466 A HA -0.227 4.093 4.320 0.000 0.000 0.261 466 A C 0.575 178.169 177.584 0.017 0.000 1.351 466 A CA 1.614 53.658 52.037 0.012 0.000 0.904 466 A CB -1.443 17.560 19.000 0.005 0.000 1.076 466 A HN 0.855 nan 8.150 nan 0.000 0.729 467 R N -1.530 118.987 120.500 0.028 0.000 2.947 467 R HA 0.652 4.992 4.340 0.000 0.000 0.253 467 R C -0.757 175.569 176.300 0.043 0.000 1.208 467 R CA -0.828 55.291 56.100 0.032 0.000 1.012 467 R CB 0.912 31.235 30.300 0.037 0.000 1.267 467 R HN 0.382 nan 8.270 nan 0.000 0.473 468 E N 0.665 120.894 120.200 0.048 0.000 2.376 468 E HA 0.230 4.580 4.350 0.000 0.000 0.236 468 E C -0.110 176.544 176.600 0.090 0.000 0.962 468 E CA -0.243 56.200 56.400 0.071 0.000 0.768 468 E CB 1.569 31.307 29.700 0.064 0.000 1.236 468 E HN 0.684 nan 8.360 nan 0.000 0.431 469 A N 2.798 125.681 122.820 0.105 0.000 2.015 469 A HA -0.163 4.157 4.320 0.000 0.000 0.219 469 A C 1.652 179.321 177.584 0.142 0.000 1.163 469 A CA 0.834 52.936 52.037 0.108 0.000 0.646 469 A CB -0.275 18.788 19.000 0.105 0.000 0.806 469 A HN 0.575 nan 8.150 nan 0.000 0.448 470 F N 1.692 121.657 119.950 0.025 0.000 2.051 470 F HA -0.066 4.461 4.527 0.000 0.000 0.296 470 F C -0.351 175.467 175.800 0.030 0.000 1.122 470 F CA 1.871 59.886 58.000 0.026 0.000 1.201 470 F CB -0.857 38.155 39.000 0.020 0.000 0.978 470 F HN 0.178 nan 8.300 nan 0.000 0.472 471 P HA -0.221 nan 4.420 nan 0.000 0.218 471 P C 1.349 178.614 177.300 -0.058 0.000 1.149 471 P CA 1.834 64.902 63.100 -0.053 0.000 0.817 471 P CB -0.258 31.466 31.700 0.040 0.000 0.785 472 E N 1.120 121.315 120.200 -0.009 0.000 2.072 472 E HA -0.196 4.154 4.350 0.000 0.000 0.191 472 E C 2.285 178.879 176.600 -0.010 0.000 0.985 472 E CA 1.083 57.489 56.400 0.010 0.000 0.801 472 E CB -0.279 29.441 29.700 0.033 0.000 0.750 472 E HN 0.102 nan 8.360 nan 0.000 0.452 473 K N 0.297 120.668 120.400 -0.047 0.000 2.063 473 K HA -0.187 4.133 4.320 0.000 0.000 0.208 473 K C 1.576 178.126 176.600 -0.083 0.000 1.048 473 K CA 1.666 57.916 56.287 -0.062 0.000 0.928 473 K CB -0.147 32.309 32.500 -0.074 0.000 0.713 473 K HN 0.097 nan 8.250 nan 0.000 0.442 474 N N -0.034 118.567 118.700 -0.165 0.000 2.270 474 N HA -0.054 4.686 4.740 0.000 0.000 0.181 474 N C 1.561 177.110 175.510 0.065 0.000 1.016 474 N CA 1.471 54.451 53.050 -0.117 0.000 0.870 474 N CB 0.173 38.501 38.487 -0.265 0.000 0.979 474 N HN 0.472 nan 8.380 nan 0.000 0.431 475 G N -0.035 108.813 108.800 0.079 0.000 3.274 475 G HA2 0.068 4.028 3.960 0.000 0.000 0.250 475 G HA3 0.068 4.028 3.960 0.000 0.000 0.250 475 G C 0.560 175.632 174.900 0.287 0.000 1.024 475 G CA -0.114 45.119 45.100 0.222 0.000 0.840 475 G HN 0.398 nan 8.290 nan 0.000 0.522 476 C N -0.367 119.014 119.300 0.135 0.000 2.676 476 C HA 0.646 5.106 4.460 0.000 0.000 0.416 476 C C 1.940 176.908 174.990 -0.037 0.000 1.299 476 C CA 0.403 59.467 59.018 0.077 0.000 2.048 476 C CB 0.423 28.185 27.740 0.037 0.000 2.713 476 C HN 1.359 nan 8.230 nan 0.000 0.624 477 G N 1.291 110.037 108.800 -0.089 0.000 2.241 477 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 477 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 477 G C -0.159 174.509 174.900 -0.388 0.000 0.998 477 G CA 0.319 45.271 45.100 -0.247 0.000 0.621 477 G HN 0.825 nan 8.290 nan 0.000 0.519 478 F N 3.078 122.836 119.950 -0.320 0.000 2.566 478 F HA 0.409 4.936 4.527 0.000 0.000 0.349 478 F C 1.663 177.048 175.800 -0.692 0.000 1.245 478 F CA 0.656 58.252 58.000 -0.674 0.000 1.169 478 F CB 0.625 39.200 39.000 -0.707 0.000 1.470 478 F HN 0.097 nan 8.300 nan 0.000 0.634 479 T N -1.107 113.204 114.554 -0.405 0.000 3.820 479 T HA 0.043 4.393 4.350 0.000 0.000 0.224 479 T C 1.157 175.803 174.700 -0.089 0.000 0.869 479 T CA -0.186 61.776 62.100 -0.230 0.000 0.932 479 T CB -0.948 67.825 68.868 -0.158 0.000 1.259 479 T HN 0.236 nan 8.240 nan 0.000 0.676 480 F N 1.834 121.816 119.950 0.053 0.000 2.407 480 F HA 0.307 4.834 4.527 0.000 0.000 0.299 480 F C 1.984 177.797 175.800 0.023 0.000 1.097 480 F CA -0.218 57.808 58.000 0.042 0.000 1.422 480 F CB -0.856 38.176 39.000 0.054 0.000 1.067 480 F HN 0.640 nan 8.300 nan 0.000 0.539 481 G N 1.057 109.956 108.800 0.166 0.000 2.683 481 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 481 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 481 G C 0.393 175.376 174.900 0.139 0.000 1.135 481 G CA 0.197 45.363 45.100 0.111 0.000 0.975 481 G HN 0.385 nan 8.290 nan 0.000 0.511 482 D N -0.338 120.150 120.400 0.147 0.000 2.310 482 D HA 0.255 4.895 4.640 0.000 0.000 0.212 482 D C 2.047 178.440 176.300 0.156 0.000 0.965 482 D CA 1.064 55.163 54.000 0.165 0.000 0.879 482 D CB -0.537 40.379 40.800 0.192 0.000 0.921 482 D HN 1.721 nan 8.370 nan 0.000 0.510 483 G N -0.702 108.186 108.800 0.146 0.000 2.187 483 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 483 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 483 G C 0.800 175.741 174.900 0.069 0.000 1.000 483 G CA 0.455 45.618 45.100 0.104 0.000 0.718 483 G HN 0.487 nan 8.290 nan 0.000 0.519 484 C N -0.156 119.226 119.300 0.137 0.000 3.336 484 C HA 0.401 4.861 4.460 0.000 0.000 0.291 484 C C 1.073 176.099 174.990 0.060 0.000 1.363 484 C CA -0.884 58.173 59.018 0.066 0.000 1.737 484 C CB -0.708 27.049 27.740 0.028 0.000 2.274 484 C HN 0.580 nan 8.230 nan 0.000 0.663 485 H N -0.185 118.887 119.070 0.004 0.000 2.551 485 H HA 0.479 5.035 4.556 0.000 0.000 0.358 485 H C 1.381 176.710 175.328 0.001 0.000 1.151 485 H CA 1.723 57.776 56.048 0.008 0.000 1.374 485 H CB 0.339 30.110 29.762 0.015 0.000 1.473 485 H HN 0.304 nan 8.280 nan 0.000 0.574 486 G N 0.817 109.672 108.800 0.092 0.000 2.157 486 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 486 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 486 G C -0.094 174.816 174.900 0.017 0.000 0.979 486 G CA 0.357 45.489 45.100 0.052 0.000 0.650 486 G HN 1.002 nan 8.290 nan 0.000 0.529 487 S N -1.352 114.349 115.700 0.002 0.000 2.564 487 S HA 0.690 5.160 4.470 0.000 0.000 0.274 487 S C -0.022 174.572 174.600 -0.011 0.000 1.124 487 S CA 0.043 58.241 58.200 -0.003 0.000 0.869 487 S CB 2.281 65.483 63.200 0.004 0.000 1.105 487 S HN -0.132 nan 8.310 nan 0.000 0.472 488 D N 1.690 122.087 120.400 -0.006 0.000 2.240 488 D HA 0.102 4.742 4.640 0.000 0.000 0.206 488 D C 0.887 177.190 176.300 0.006 0.000 0.963 488 D CA 1.276 55.272 54.000 -0.007 0.000 0.863 488 D CB -0.291 40.505 40.800 -0.008 0.000 0.973 488 D HN 0.830 nan 8.370 nan 0.000 0.501 489 T N -0.750 113.816 114.554 0.020 0.000 2.870 489 T HA 0.185 4.535 4.350 0.000 0.000 0.300 489 T C 1.031 175.761 174.700 0.051 0.000 0.989 489 T CA -0.385 61.741 62.100 0.044 0.000 1.139 489 T CB 1.709 70.615 68.868 0.065 0.000 0.920 489 T HN -0.093 nan 8.240 nan 0.000 0.537 490 K N 1.215 121.651 120.400 0.060 0.000 2.167 490 K HA 0.080 4.400 4.320 0.000 0.000 0.203 490 K C 0.635 177.266 176.600 0.051 0.000 1.052 490 K CA 0.156 56.468 56.287 0.043 0.000 0.956 490 K CB -0.092 32.431 32.500 0.039 0.000 0.735 490 K HN 0.673 nan 8.250 nan 0.000 0.451 491 F N 3.401 123.348 119.950 -0.006 0.000 2.607 491 F HA -0.077 4.450 4.527 0.000 0.000 0.374 491 F C -0.006 175.785 175.800 -0.014 0.000 1.104 491 F CA 0.021 58.018 58.000 -0.005 0.000 1.296 491 F CB 0.228 39.225 39.000 -0.005 0.000 1.085 491 F HN 0.148 nan 8.300 nan 0.000 0.584 492 N N 4.151 122.227 118.700 -1.040 0.000 2.324 492 N HA 0.287 5.027 4.740 0.000 0.000 0.285 492 N C -0.364 174.628 175.510 -0.863 0.000 1.076 492 N CA -0.944 51.691 53.050 -0.690 0.000 0.864 492 N CB 1.266 39.561 38.487 -0.321 0.000 1.632 492 N HN 0.551 nan 8.380 nan 0.000 0.478 493 L N 0.099 121.022 121.223 -0.500 0.000 2.187 493 L HA -0.021 4.319 4.340 0.000 0.000 0.213 493 L C 0.979 177.876 176.870 0.045 0.000 1.100 493 L CA 1.329 56.046 54.840 -0.205 0.000 0.765 493 L CB -0.437 41.572 42.059 -0.084 0.000 0.904 493 L HN 0.652 nan 8.230 nan 0.000 0.437 494 F N -0.509 119.357 119.950 -0.139 0.000 2.804 494 F HA 0.035 4.562 4.527 0.000 0.000 0.303 494 F C 0.924 176.664 175.800 -0.100 0.000 1.154 494 F CA -0.426 57.522 58.000 -0.086 0.000 1.401 494 F CB -0.195 38.773 39.000 -0.052 0.000 1.106 494 F HN 0.214 nan 8.300 nan 0.000 0.568 495 N N 1.299 120.001 118.700 0.002 0.000 2.714 495 N HA -0.235 4.505 4.740 0.000 0.000 0.253 495 N C -0.454 175.052 175.510 -0.007 0.000 1.024 495 N CA 0.675 53.698 53.050 -0.044 0.000 0.726 495 N CB -0.898 37.587 38.487 -0.004 0.000 0.908 495 N HN 0.258 nan 8.380 nan 0.000 0.542 496 S N -0.005 115.689 115.700 -0.010 0.000 2.823 496 S HA 0.873 5.343 4.470 0.000 0.000 0.316 496 S C -0.454 174.144 174.600 -0.003 0.000 1.116 496 S CA -0.662 57.550 58.200 0.019 0.000 0.911 496 S CB 1.136 64.377 63.200 0.070 0.000 1.276 496 S HN 0.408 nan 8.310 nan 0.000 0.565 497 R N 0.140 120.651 120.500 0.019 0.000 2.707 497 R HA 0.402 4.742 4.340 0.000 0.000 0.272 497 R C -1.145 175.174 176.300 0.032 0.000 1.011 497 R CA -0.841 55.265 56.100 0.010 0.000 0.893 497 R CB 1.391 31.695 30.300 0.007 0.000 1.233 497 R HN 0.564 nan 8.270 nan 0.000 0.464 498 R N 1.559 122.064 120.500 0.008 0.000 2.522 498 R HA 0.075 4.415 4.340 0.000 0.000 0.284 498 R C 1.076 177.400 176.300 0.040 0.000 1.032 498 R CA 0.175 56.279 56.100 0.008 0.000 1.049 498 R CB 0.393 30.630 30.300 -0.106 0.000 0.956 498 R HN 0.560 nan 8.270 nan 0.000 0.422 499 I N 1.786 122.424 120.570 0.113 0.000 2.315 499 I HA -0.248 3.922 4.170 0.000 0.000 0.248 499 I C 1.226 177.371 176.117 0.047 0.000 1.117 499 I CA 1.289 62.643 61.300 0.090 0.000 1.404 499 I CB -0.200 37.884 38.000 0.140 0.000 1.071 499 I HN 0.644 nan 8.210 nan 0.000 0.419 500 D N 0.594 121.033 120.400 0.065 0.000 2.460 500 D HA 0.303 4.943 4.640 0.000 0.000 0.229 500 D C 0.125 176.421 176.300 -0.006 0.000 1.170 500 D CA -0.078 53.943 54.000 0.035 0.000 0.827 500 D CB 0.032 40.879 40.800 0.078 0.000 0.973 500 D HN 0.168 nan 8.370 nan 0.000 0.496 501 A N 0.060 122.872 122.820 -0.012 0.000 2.435 501 A HA 0.668 4.988 4.320 0.000 0.000 0.296 501 A C -1.038 176.549 177.584 0.004 0.000 1.147 501 A CA -0.832 51.199 52.037 -0.011 0.000 0.775 501 A CB 1.388 20.370 19.000 -0.030 0.000 1.340 501 A HN 0.130 nan 8.150 nan 0.000 0.427 502 I N 1.248 121.828 120.570 0.016 0.000 2.330 502 I HA 0.270 4.440 4.170 0.000 0.000 0.289 502 I C -0.266 175.861 176.117 0.017 0.000 1.001 502 I CA 0.076 61.391 61.300 0.024 0.000 1.193 502 I CB 0.824 38.852 38.000 0.046 0.000 1.345 502 I HN 0.806 nan 8.210 nan 0.000 0.461 503 D N 3.761 124.168 120.400 0.013 0.000 2.388 503 D HA 0.046 4.687 4.640 0.000 0.000 0.208 503 D C 0.528 176.836 176.300 0.013 0.000 1.035 503 D CA 0.619 54.626 54.000 0.011 0.000 0.875 503 D CB 0.718 41.523 40.800 0.008 0.000 0.984 503 D HN 0.208 nan 8.370 nan 0.000 0.508 504 V N 2.551 122.474 119.914 0.015 0.000 2.370 504 V HA 0.136 4.256 4.120 0.000 0.000 0.257 504 V C 0.625 176.729 176.094 0.017 0.000 1.064 504 V CA -0.274 62.034 62.300 0.015 0.000 0.975 504 V CB 0.173 32.004 31.823 0.014 0.000 1.067 504 V HN 0.232 nan 8.190 nan 0.000 0.485 505 T N 2.235 116.798 114.554 0.015 0.000 2.918 505 T HA 0.223 4.573 4.350 0.000 0.000 0.302 505 T C 0.448 175.155 174.700 0.013 0.000 1.045 505 T CA -0.349 61.760 62.100 0.015 0.000 1.114 505 T CB 1.201 70.076 68.868 0.013 0.000 0.965 505 T HN 0.615 nan 8.240 nan 0.000 0.540 506 S N 1.493 117.201 115.700 0.012 0.000 2.549 506 S HA 0.177 4.647 4.470 0.000 0.000 0.279 506 S C 0.900 175.504 174.600 0.007 0.000 1.321 506 S CA -0.751 57.455 58.200 0.009 0.000 1.054 506 S CB 0.135 63.340 63.200 0.007 0.000 0.899 506 S HN 0.683 nan 8.310 nan 0.000 0.497 507 K N 2.859 123.263 120.400 0.006 0.000 2.358 507 K HA 0.089 4.409 4.320 0.000 0.000 0.197 507 K C 1.371 177.973 176.600 0.003 0.000 1.025 507 K CA 0.397 56.687 56.287 0.005 0.000 1.104 507 K CB -0.061 32.441 32.500 0.005 0.000 0.855 507 K HN 0.802 nan 8.250 nan 0.000 0.531 508 T N -1.586 112.969 114.554 0.002 0.000 3.223 508 T HA 0.183 4.533 4.350 0.000 0.000 0.259 508 T C 0.206 174.905 174.700 -0.002 0.000 1.015 508 T CA -0.362 61.738 62.100 -0.000 0.000 0.908 508 T CB 0.036 68.903 68.868 -0.001 0.000 1.054 508 T HN 0.334 nan 8.240 nan 0.000 0.567 509 E N 0.000 120.199 120.200 -0.001 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 509 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440