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 1dt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.698 176.600 0.163 0.000 1.382 1 E CA 0.000 56.472 56.400 0.120 0.000 0.976 1 E CB 0.000 29.783 29.700 0.138 0.000 0.812 2 V N -0.274 119.745 119.914 0.175 0.000 3.181 2 V HA 0.885 5.005 4.120 0.001 0.000 0.314 2 V C 0.487 176.636 176.094 0.091 0.000 1.173 2 V CA -0.363 62.043 62.300 0.177 0.000 1.052 2 V CB 1.670 33.634 31.823 0.236 0.000 1.123 2 V HN 0.132 nan 8.190 nan 0.000 0.454 3 S N -0.218 115.511 115.700 0.048 0.000 2.632 3 S HA 0.283 4.754 4.470 0.001 0.000 0.267 3 S C 0.827 175.437 174.600 0.016 0.000 1.276 3 S CA 0.456 58.667 58.200 0.019 0.000 0.998 3 S CB 1.329 64.534 63.200 0.009 0.000 0.953 3 S HN 0.962 nan 8.310 nan 0.000 0.547 4 Q N 0.845 120.650 119.800 0.009 0.000 2.135 4 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 4 Q C 1.496 177.528 176.000 0.054 0.000 0.981 4 Q CA 2.474 58.297 55.803 0.033 0.000 0.856 4 Q CB -0.759 27.974 28.738 -0.007 0.000 0.902 4 Q HN 0.970 nan 8.270 nan 0.000 0.425 5 D N -1.418 118.976 120.400 -0.009 0.000 2.144 5 D HA -0.137 4.504 4.640 0.001 0.000 0.200 5 D C 1.552 177.773 176.300 -0.131 0.000 0.978 5 D CA 0.718 54.690 54.000 -0.047 0.000 0.833 5 D CB -0.072 40.706 40.800 -0.037 0.000 0.961 5 D HN 0.287 nan 8.370 nan 0.000 0.470 6 L N -0.223 120.883 121.223 -0.194 0.000 2.072 6 L HA 0.032 4.372 4.340 0.001 0.000 0.205 6 L C 1.958 178.451 176.870 -0.628 0.000 1.079 6 L CA 1.313 55.844 54.840 -0.516 0.000 0.752 6 L CB -1.153 40.576 42.059 -0.549 0.000 0.906 6 L HN 0.175 nan 8.230 nan 0.000 0.436 7 F N 0.682 120.388 119.950 -0.406 0.000 2.065 7 F HA -0.333 4.195 4.527 0.001 0.000 0.298 7 F C 2.329 178.021 175.800 -0.179 0.000 1.112 7 F CA 2.063 59.955 58.000 -0.179 0.000 1.212 7 F CB -0.457 38.538 39.000 -0.009 0.000 0.975 7 F HN 0.234 nan 8.300 nan 0.000 0.476 8 N N 0.567 119.192 118.700 -0.125 0.000 2.094 8 N HA -0.229 4.511 4.740 0.001 0.000 0.191 8 N C 1.836 177.110 175.510 -0.393 0.000 1.023 8 N CA 1.889 54.787 53.050 -0.253 0.000 0.857 8 N CB -0.670 37.760 38.487 -0.096 0.000 1.013 8 N HN 0.580 nan 8.380 nan 0.000 0.426 9 Q N -0.618 118.986 119.800 -0.326 0.000 2.079 9 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 9 Q C 1.695 177.558 176.000 -0.228 0.000 0.974 9 Q CA 0.858 56.480 55.803 -0.302 0.000 0.840 9 Q CB -0.148 28.541 28.738 -0.081 0.000 0.898 9 Q HN 0.277 nan 8.270 nan 0.000 0.430 10 F N 1.276 121.046 119.950 -0.301 0.000 2.161 10 F HA -0.205 4.323 4.527 0.001 0.000 0.300 10 F C 2.149 177.472 175.800 -0.797 0.000 1.089 10 F CA 1.100 58.948 58.000 -0.253 0.000 1.282 10 F CB -0.970 37.957 39.000 -0.122 0.000 1.010 10 F HN 0.178 nan 8.300 nan 0.000 0.485 11 N N 0.635 118.746 118.700 -0.982 0.000 2.062 11 N HA -0.148 4.592 4.740 0.001 0.000 0.191 11 N C 1.919 176.999 175.510 -0.718 0.000 1.042 11 N CA 0.884 53.255 53.050 -1.131 0.000 0.845 11 N CB -0.645 37.222 38.487 -1.033 0.000 1.024 11 N HN 0.140 nan 8.380 nan 0.000 0.424 12 L N -0.019 120.813 121.223 -0.650 0.000 1.991 12 L HA -0.167 4.173 4.340 0.001 0.000 0.221 12 L C 1.876 178.399 176.870 -0.578 0.000 1.079 12 L CA 1.841 56.283 54.840 -0.663 0.000 0.778 12 L CB -1.019 40.530 42.059 -0.850 0.000 0.893 12 L HN 0.161 nan 8.230 nan 0.000 0.437 13 F N -0.529 119.253 119.950 -0.280 0.000 2.293 13 F HA -0.032 4.495 4.527 0.001 0.000 0.300 13 F C 2.403 178.018 175.800 -0.309 0.000 1.086 13 F CA 0.771 58.677 58.000 -0.156 0.000 1.375 13 F CB -1.436 37.377 39.000 -0.313 0.000 1.045 13 F HN 0.192 nan 8.300 nan 0.000 0.516 14 A N -0.020 122.436 122.820 -0.606 0.000 1.902 14 A HA -0.236 4.084 4.320 0.001 0.000 0.217 14 A C 2.193 179.510 177.584 -0.446 0.000 1.181 14 A CA 1.677 53.144 52.037 -0.950 0.000 0.623 14 A CB -0.759 17.761 19.000 -0.800 0.000 0.818 14 A HN 0.437 nan 8.150 nan 0.000 0.443 15 Q N -1.852 117.724 119.800 -0.372 0.000 2.119 15 Q HA -0.179 4.162 4.340 0.001 0.000 0.201 15 Q C 1.938 177.817 176.000 -0.202 0.000 0.972 15 Q CA 1.620 57.244 55.803 -0.299 0.000 0.847 15 Q CB -0.335 28.186 28.738 -0.362 0.000 0.903 15 Q HN 0.807 nan 8.270 nan 0.000 0.433 16 Y N 0.814 121.059 120.300 -0.092 0.000 2.165 16 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 16 Y C 2.714 178.662 175.900 0.081 0.000 1.155 16 Y CA 1.513 59.661 58.100 0.080 0.000 1.164 16 Y CB -0.213 38.338 38.460 0.151 0.000 0.978 16 Y HN 0.030 nan 8.280 nan 0.000 0.513 17 S N -0.435 115.354 115.700 0.150 0.000 2.382 17 S HA -0.235 4.235 4.470 0.001 0.000 0.228 17 S C 2.261 176.926 174.600 0.108 0.000 1.027 17 S CA 1.042 59.302 58.200 0.099 0.000 0.991 17 S CB -0.604 62.628 63.200 0.053 0.000 0.823 17 S HN 0.526 nan 8.310 nan 0.000 0.469 18 A N 1.211 124.036 122.820 0.009 0.000 1.968 18 A HA 0.300 4.620 4.320 0.001 0.000 0.217 18 A C 2.268 179.920 177.584 0.113 0.000 1.169 18 A CA 1.308 53.361 52.037 0.026 0.000 0.638 18 A CB -0.799 18.121 19.000 -0.133 0.000 0.812 18 A HN 0.492 nan 8.150 nan 0.000 0.446 19 A N -0.077 122.805 122.820 0.103 0.000 2.067 19 A HA 0.227 4.547 4.320 0.001 0.000 0.219 19 A C 2.362 180.121 177.584 0.292 0.000 1.158 19 A CA 1.632 53.749 52.037 0.133 0.000 0.661 19 A CB -0.762 18.282 19.000 0.074 0.000 0.801 19 A HN 0.952 nan 8.150 nan 0.000 0.452 20 A N -1.010 122.014 122.820 0.340 0.000 1.908 20 A HA -0.127 4.193 4.320 0.001 0.000 0.218 20 A C 2.042 179.604 177.584 -0.036 0.000 1.181 20 A CA 1.708 53.838 52.037 0.155 0.000 0.627 20 A CB -0.724 18.166 19.000 -0.183 0.000 0.818 20 A HN 0.612 nan 8.150 nan 0.000 0.445 21 Y N -1.313 119.013 120.300 0.043 0.000 2.314 21 Y HA -0.011 4.540 4.550 0.001 0.000 0.294 21 Y C 1.415 177.308 175.900 -0.012 0.000 1.119 21 Y CA 0.568 58.669 58.100 0.002 0.000 1.179 21 Y CB -0.179 38.264 38.460 -0.028 0.000 1.025 21 Y HN 0.252 nan 8.280 nan 0.000 0.541 22 c N 1.726 120.416 118.600 0.151 0.000 2.494 22 c HA 0.698 5.269 4.570 0.001 0.000 0.424 22 c C 0.981 175.076 174.090 0.008 0.000 1.188 22 c CA -0.616 55.750 56.329 0.062 0.000 1.620 22 c CB -1.505 41.019 42.510 0.023 0.000 1.706 22 c HN 0.740 nan 8.230 nan 0.000 0.543 23 G N 2.337 111.141 108.800 0.007 0.000 2.819 23 G HA2 0.010 3.971 3.960 0.001 0.000 0.682 23 G HA3 0.010 3.971 3.960 0.001 0.000 0.682 23 G C 0.198 175.071 174.900 -0.045 0.000 1.481 23 G CA 0.124 45.211 45.100 -0.022 0.000 0.904 23 G HN 0.593 nan 8.290 nan 0.000 0.563 24 K N -1.688 118.673 120.400 -0.067 0.000 3.376 24 K HA -0.226 4.095 4.320 0.001 0.000 0.326 24 K C 1.562 178.042 176.600 -0.201 0.000 0.744 24 K CA 2.749 58.982 56.287 -0.091 0.000 1.436 24 K CB -1.494 30.985 32.500 -0.036 0.000 1.298 24 K HN 1.168 nan 8.250 nan 0.000 0.463 25 N N 0.060 118.642 118.700 -0.197 0.000 2.235 25 N HA 0.076 4.817 4.740 0.001 0.000 0.209 25 N C 0.383 175.730 175.510 -0.271 0.000 1.122 25 N CA -0.074 52.763 53.050 -0.355 0.000 0.845 25 N CB 0.291 38.690 38.487 -0.146 0.000 1.004 25 N HN 0.203 nan 8.380 nan 0.000 0.499 26 N N 1.068 119.643 118.700 -0.209 0.000 2.300 26 N HA -0.050 4.691 4.740 0.001 0.000 0.179 26 N C -0.684 174.680 175.510 -0.243 0.000 1.016 26 N CA 1.069 54.006 53.050 -0.188 0.000 0.876 26 N CB 0.224 38.638 38.487 -0.122 0.000 0.979 26 N HN 0.364 nan 8.380 nan 0.000 0.432 27 D N -0.791 119.447 120.400 -0.270 0.000 2.296 27 D HA 0.434 5.074 4.640 0.001 0.000 0.224 27 D C -1.630 174.485 176.300 -0.309 0.000 1.324 27 D CA -0.081 53.747 54.000 -0.286 0.000 0.940 27 D CB 1.056 41.748 40.800 -0.180 0.000 1.492 27 D HN 0.153 nan 8.370 nan 0.000 0.531 28 A N 2.531 125.064 122.820 -0.478 0.000 2.498 28 A HA 0.893 5.213 4.320 0.001 0.000 0.298 28 A C -2.625 174.742 177.584 -0.362 0.000 1.075 28 A CA -1.454 50.335 52.037 -0.413 0.000 0.714 28 A CB 1.316 20.039 19.000 -0.461 0.000 1.299 28 A HN 0.248 nan 8.150 nan 0.000 0.407 29 P HA 0.250 nan 4.420 nan 0.000 0.266 29 P C 0.072 177.389 177.300 0.029 0.000 1.193 29 P CA 0.353 63.423 63.100 -0.050 0.000 0.770 29 P CB 0.416 32.108 31.700 -0.012 0.000 0.836 30 A N 2.182 125.053 122.820 0.086 0.000 2.511 30 A HA 0.439 4.760 4.320 0.001 0.000 0.242 30 A C 1.503 179.181 177.584 0.157 0.000 1.069 30 A CA 0.681 52.818 52.037 0.168 0.000 0.763 30 A CB -1.152 17.940 19.000 0.154 0.000 1.001 30 A HN 0.912 nan 8.150 nan 0.000 0.498 31 G N 1.858 110.771 108.800 0.188 0.000 2.194 31 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 31 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 31 G C 0.517 175.482 174.900 0.107 0.000 0.987 31 G CA 0.385 45.558 45.100 0.122 0.000 0.635 31 G HN 1.147 nan 8.290 nan 0.000 0.520 32 T N 1.506 116.167 114.554 0.177 0.000 2.930 32 T HA 0.314 4.665 4.350 0.001 0.000 0.306 32 T C 0.647 175.410 174.700 0.105 0.000 1.045 32 T CA 0.117 62.320 62.100 0.172 0.000 1.134 32 T CB 0.519 69.544 68.868 0.261 0.000 0.961 32 T HN 0.420 nan 8.240 nan 0.000 0.545 33 N N 1.850 120.566 118.700 0.025 0.000 2.483 33 N HA 0.138 4.879 4.740 0.001 0.000 0.264 33 N C -0.158 175.269 175.510 -0.139 0.000 1.197 33 N CA -0.324 52.680 53.050 -0.077 0.000 0.927 33 N CB 0.510 38.965 38.487 -0.054 0.000 1.065 33 N HN 0.506 nan 8.380 nan 0.000 0.461 34 I N 2.336 122.686 120.570 -0.368 0.000 2.452 34 I HA 0.040 4.211 4.170 0.001 0.000 0.287 34 I C 0.550 176.513 176.117 -0.256 0.000 1.079 34 I CA 0.204 61.203 61.300 -0.501 0.000 1.387 34 I CB 0.260 37.794 38.000 -0.777 0.000 1.404 34 I HN 0.556 nan 8.210 nan 0.000 0.522 35 T N 2.608 117.076 114.554 -0.144 0.000 2.916 35 T HA 0.595 4.946 4.350 0.001 0.000 0.305 35 T C -0.653 173.989 174.700 -0.098 0.000 1.119 35 T CA -0.757 61.273 62.100 -0.118 0.000 1.008 35 T CB 1.529 70.353 68.868 -0.074 0.000 1.129 35 T HN 0.511 nan 8.240 nan 0.000 0.480 36 c N 1.844 120.384 118.600 -0.100 0.000 2.630 36 c HA 0.914 5.485 4.570 0.001 0.000 0.346 36 c C 1.014 175.069 174.090 -0.058 0.000 1.245 36 c CA -0.677 55.606 56.329 -0.076 0.000 1.804 36 c CB 1.641 44.098 42.510 -0.089 0.000 2.279 36 c HN 1.171 nan 8.230 nan 0.000 0.498 37 T N -1.438 113.090 114.554 -0.042 0.000 2.902 37 T HA 0.542 4.893 4.350 0.001 0.000 0.280 37 T C 0.997 175.675 174.700 -0.038 0.000 0.992 37 T CA 0.517 62.596 62.100 -0.035 0.000 1.015 37 T CB 0.841 69.695 68.868 -0.024 0.000 1.044 37 T HN 1.997 nan 8.240 nan 0.000 0.520 38 G N 1.429 110.210 108.800 -0.032 0.000 2.321 38 G HA2 -0.372 3.589 3.960 0.001 0.000 0.287 38 G HA3 -0.372 3.589 3.960 0.001 0.000 0.287 38 G C 0.460 175.338 174.900 -0.036 0.000 1.018 38 G CA 0.608 45.691 45.100 -0.028 0.000 0.855 38 G HN 1.452 nan 8.290 nan 0.000 0.507 39 N N -2.666 116.005 118.700 -0.049 0.000 2.776 39 N HA -0.200 4.541 4.740 0.001 0.000 0.250 39 N C 1.634 177.094 175.510 -0.085 0.000 1.112 39 N CA 2.178 55.191 53.050 -0.062 0.000 0.733 39 N CB -1.237 37.225 38.487 -0.043 0.000 1.097 39 N HN 1.538 nan 8.380 nan 0.000 0.558 40 A N -0.509 122.255 122.820 -0.093 0.000 1.933 40 A HA -0.009 4.311 4.320 0.001 0.000 0.218 40 A C 1.631 179.119 177.584 -0.160 0.000 1.175 40 A CA 1.475 53.439 52.037 -0.122 0.000 0.628 40 A CB -0.307 18.632 19.000 -0.101 0.000 0.814 40 A HN 1.158 nan 8.150 nan 0.000 0.444 41 c N -3.906 114.595 118.600 -0.164 0.000 3.290 41 c HA 0.572 5.143 4.570 0.001 0.000 0.206 41 c C -1.674 172.282 174.090 -0.224 0.000 1.639 41 c CA -1.548 54.648 56.329 -0.222 0.000 1.408 41 c CB 0.309 42.673 42.510 -0.244 0.000 2.197 41 c HN 0.280 nan 8.230 nan 0.000 0.508 42 P HA -0.082 nan 4.420 nan 0.000 0.221 42 P C 1.517 178.701 177.300 -0.192 0.000 1.150 42 P CA 1.729 64.731 63.100 -0.164 0.000 0.800 42 P CB 0.186 31.812 31.700 -0.124 0.000 0.787 43 E N -0.360 119.697 120.200 -0.237 0.000 2.274 43 E HA -0.036 4.314 4.350 0.001 0.000 0.194 43 E C 1.978 178.391 176.600 -0.311 0.000 0.996 43 E CA 0.674 56.919 56.400 -0.258 0.000 0.840 43 E CB -0.597 28.933 29.700 -0.284 0.000 0.772 43 E HN 0.181 nan 8.360 nan 0.000 0.491 44 V N 1.476 121.156 119.914 -0.389 0.000 2.407 44 V HA -0.175 3.945 4.120 0.001 0.000 0.245 44 V C 2.067 177.977 176.094 -0.306 0.000 1.041 44 V CA 1.481 63.499 62.300 -0.470 0.000 1.040 44 V CB -0.411 31.022 31.823 -0.651 0.000 0.671 44 V HN 0.180 nan 8.190 nan 0.000 0.455 45 E N 0.084 120.136 120.200 -0.248 0.000 2.150 45 E HA -0.240 4.111 4.350 0.001 0.000 0.193 45 E C 2.158 178.669 176.600 -0.148 0.000 0.985 45 E CA 0.965 57.257 56.400 -0.181 0.000 0.814 45 E CB -0.097 29.513 29.700 -0.150 0.000 0.752 45 E HN 0.451 nan 8.360 nan 0.000 0.466 46 K N 0.929 121.238 120.400 -0.151 0.000 2.097 46 K HA -0.052 4.269 4.320 0.001 0.000 0.206 46 K C 0.765 177.297 176.600 -0.113 0.000 1.049 46 K CA 0.866 57.080 56.287 -0.121 0.000 0.933 46 K CB -0.008 32.417 32.500 -0.125 0.000 0.717 46 K HN 0.057 nan 8.250 nan 0.000 0.442 47 A N 0.895 123.637 122.820 -0.131 0.000 2.327 47 A HA 0.033 4.354 4.320 0.001 0.000 0.255 47 A C -0.282 177.246 177.584 -0.094 0.000 1.099 47 A CA -0.205 51.767 52.037 -0.109 0.000 0.801 47 A CB 0.244 19.175 19.000 -0.114 0.000 1.062 47 A HN 0.270 nan 8.150 nan 0.000 0.496 48 D N 0.370 120.726 120.400 -0.072 0.000 2.631 48 D HA 0.450 5.091 4.640 0.001 0.000 0.227 48 D C -0.282 175.983 176.300 -0.059 0.000 1.146 48 D CA 0.334 54.300 54.000 -0.057 0.000 1.009 48 D CB -0.400 40.380 40.800 -0.033 0.000 1.057 48 D HN 0.643 nan 8.370 nan 0.000 0.509 49 A N 2.396 125.163 122.820 -0.088 0.000 2.304 49 A HA 0.680 5.000 4.320 0.001 0.000 0.314 49 A C 0.183 177.661 177.584 -0.177 0.000 1.187 49 A CA -0.601 51.385 52.037 -0.085 0.000 0.810 49 A CB 0.983 19.957 19.000 -0.043 0.000 1.183 49 A HN 0.421 nan 8.150 nan 0.000 0.487 50 T N -0.991 113.464 114.554 -0.164 0.000 2.887 50 T HA 0.767 5.118 4.350 0.001 0.000 0.292 50 T C -0.490 174.041 174.700 -0.283 0.000 1.087 50 T CA -0.622 61.330 62.100 -0.247 0.000 1.009 50 T CB 0.714 69.545 68.868 -0.062 0.000 1.203 50 T HN 0.219 nan 8.240 nan 0.000 0.518 51 F N 0.659 120.622 119.950 0.022 0.000 2.389 51 F HA 0.481 5.009 4.527 0.001 0.000 0.337 51 F C 1.251 177.115 175.800 0.106 0.000 1.112 51 F CA -0.971 57.066 58.000 0.062 0.000 1.192 51 F CB 0.642 39.649 39.000 0.012 0.000 1.185 51 F HN 0.400 nan 8.300 nan 0.000 0.552 52 L N 1.267 122.711 121.223 0.367 0.000 2.526 52 L HA 0.171 4.512 4.340 0.001 0.000 0.210 52 L C -0.998 176.099 176.870 0.378 0.000 1.048 52 L CA 0.147 55.166 54.840 0.299 0.000 0.852 52 L CB 0.499 42.706 42.059 0.246 0.000 1.128 52 L HN 0.547 nan 8.230 nan 0.000 0.482 53 Y N 0.101 120.559 120.300 0.263 0.000 2.390 53 Y HA 0.382 4.933 4.550 0.001 0.000 0.324 53 Y C -1.152 174.926 175.900 0.297 0.000 1.151 53 Y CA -1.380 56.857 58.100 0.228 0.000 1.053 53 Y CB 1.541 40.118 38.460 0.195 0.000 1.277 53 Y HN -0.185 nan 8.280 nan 0.000 0.432 54 S N 6.686 122.224 115.700 -0.269 0.000 2.475 54 S HA 0.814 5.284 4.470 0.001 0.000 0.298 54 S C -1.144 173.119 174.600 -0.561 0.000 1.119 54 S CA -0.579 57.396 58.200 -0.375 0.000 1.085 54 S CB 0.637 63.592 63.200 -0.408 0.000 1.028 54 S HN 0.519 nan 8.310 nan 0.000 0.489 55 F N -0.109 119.532 119.950 -0.514 0.000 2.588 55 F HA 0.866 5.394 4.527 0.001 0.000 0.314 55 F C -0.492 175.198 175.800 -0.183 0.000 1.069 55 F CA -1.010 56.755 58.000 -0.392 0.000 0.931 55 F CB 1.521 40.305 39.000 -0.361 0.000 1.260 55 F HN 0.555 nan 8.300 nan 0.000 0.465 56 E N 1.343 121.556 120.200 0.021 0.000 2.349 56 E HA 0.219 4.569 4.350 0.001 0.000 0.290 56 E C -1.573 175.057 176.600 0.049 0.000 0.901 56 E CA -0.549 55.836 56.400 -0.025 0.000 0.800 56 E CB 1.003 30.657 29.700 -0.076 0.000 1.303 56 E HN 0.744 nan 8.360 nan 0.000 0.397 57 D N 1.665 122.108 120.400 0.070 0.000 2.705 57 D HA -0.167 4.473 4.640 0.001 0.000 0.240 57 D C -0.887 175.476 176.300 0.105 0.000 1.137 57 D CA 1.338 55.389 54.000 0.085 0.000 0.677 57 D CB -1.088 39.746 40.800 0.057 0.000 1.049 57 D HN 0.262 nan 8.370 nan 0.000 0.427 58 S N -0.914 114.879 115.700 0.156 0.000 2.617 58 S HA 0.686 5.157 4.470 0.001 0.000 0.283 58 S C 0.759 175.427 174.600 0.114 0.000 1.189 58 S CA 0.802 59.086 58.200 0.139 0.000 1.036 58 S CB 1.733 65.039 63.200 0.177 0.000 1.014 58 S HN 0.992 nan 8.310 nan 0.000 0.522 59 G N 1.866 110.707 108.800 0.068 0.000 2.796 59 G HA2 -0.199 3.762 3.960 0.001 0.000 0.226 59 G HA3 -0.199 3.762 3.960 0.001 0.000 0.226 59 G C 0.634 175.571 174.900 0.062 0.000 1.381 59 G CA -0.255 44.873 45.100 0.046 0.000 0.867 59 G HN 1.166 nan 8.290 nan 0.000 0.552 60 V N 0.808 120.754 119.914 0.054 0.000 2.307 60 V HA 0.174 4.295 4.120 0.001 0.000 0.245 60 V C 2.693 178.841 176.094 0.091 0.000 1.045 60 V CA 3.350 65.686 62.300 0.061 0.000 1.024 60 V CB -0.523 31.328 31.823 0.045 0.000 0.651 60 V HN 1.759 nan 8.190 nan 0.000 0.449 61 G N -1.155 107.718 108.800 0.122 0.000 3.383 61 G HA2 0.157 4.118 3.960 0.001 0.000 0.251 61 G HA3 0.157 4.118 3.960 0.001 0.000 0.251 61 G C -0.197 174.802 174.900 0.166 0.000 1.203 61 G CA 0.210 45.405 45.100 0.159 0.000 0.852 61 G HN 0.619 nan 8.290 nan 0.000 0.531 62 D N -0.763 119.723 120.400 0.142 0.000 4.028 62 D HA -0.152 4.488 4.640 0.001 0.000 0.233 62 D C -0.170 176.227 176.300 0.163 0.000 1.080 62 D CA 0.411 54.493 54.000 0.136 0.000 1.181 62 D CB -0.514 40.354 40.800 0.113 0.000 0.815 62 D HN 0.154 nan 8.370 nan 0.000 0.401 63 V N 2.353 122.394 119.914 0.212 0.000 2.398 63 V HA 0.636 4.756 4.120 0.001 0.000 0.286 63 V C 0.679 176.964 176.094 0.318 0.000 1.026 63 V CA -0.236 62.247 62.300 0.305 0.000 0.868 63 V CB 2.208 34.284 31.823 0.421 0.000 0.982 63 V HN 0.461 nan 8.190 nan 0.000 0.443 64 T N 3.346 117.998 114.554 0.163 0.000 2.861 64 T HA 0.870 5.221 4.350 0.001 0.000 0.287 64 T C 0.194 174.633 174.700 -0.434 0.000 1.003 64 T CA -0.015 62.012 62.100 -0.122 0.000 0.977 64 T CB 1.826 70.629 68.868 -0.108 0.000 0.996 64 T HN 1.183 nan 8.240 nan 0.000 0.448 65 G N 1.595 109.730 108.800 -1.109 0.000 2.325 65 G HA2 0.573 4.533 3.960 0.001 0.000 0.295 65 G HA3 0.573 4.533 3.960 0.001 0.000 0.295 65 G C -2.251 171.921 174.900 -1.215 0.000 1.274 65 G CA -0.780 43.634 45.100 -1.143 0.000 0.857 65 G HN 0.847 nan 8.290 nan 0.000 0.499 66 F N -1.543 117.990 119.950 -0.695 0.000 2.641 66 F HA 0.814 5.342 4.527 0.001 0.000 0.308 66 F C -1.528 174.285 175.800 0.021 0.000 1.105 66 F CA -1.500 56.349 58.000 -0.252 0.000 0.964 66 F CB 1.742 40.770 39.000 0.046 0.000 1.294 66 F HN 0.581 nan 8.300 nan 0.000 0.442 67 L N 3.427 124.857 121.223 0.345 0.000 2.272 67 L HA 0.918 5.259 4.340 0.001 0.000 0.289 67 L C -0.583 176.504 176.870 0.362 0.000 1.032 67 L CA -0.344 54.655 54.840 0.264 0.000 0.810 67 L CB 0.788 43.023 42.059 0.293 0.000 1.205 67 L HN 1.049 nan 8.230 nan 0.000 0.422 68 A N 4.740 127.712 122.820 0.254 0.000 2.386 68 A HA 0.788 5.109 4.320 0.001 0.000 0.308 68 A C -1.653 175.986 177.584 0.093 0.000 1.128 68 A CA -0.651 51.505 52.037 0.198 0.000 0.789 68 A CB 1.416 20.570 19.000 0.257 0.000 1.325 68 A HN 0.679 nan 8.150 nan 0.000 0.437 69 L N 1.221 122.480 121.223 0.059 0.000 2.305 69 L HA 0.589 4.930 4.340 0.001 0.000 0.284 69 L C -1.175 175.705 176.870 0.016 0.000 1.013 69 L CA -0.038 54.822 54.840 0.034 0.000 0.819 69 L CB 1.548 43.616 42.059 0.014 0.000 1.227 69 L HN 0.670 nan 8.230 nan 0.000 0.417 70 D N 3.321 123.718 120.400 -0.005 0.000 2.420 70 D HA 0.236 4.876 4.640 0.001 0.000 0.255 70 D C 0.033 176.244 176.300 -0.148 0.000 1.185 70 D CA -0.216 53.762 54.000 -0.037 0.000 0.904 70 D CB 0.714 41.528 40.800 0.023 0.000 1.102 70 D HN 0.496 nan 8.370 nan 0.000 0.534 71 N N 1.612 120.270 118.700 -0.069 0.000 2.512 71 N HA -0.066 4.675 4.740 0.001 0.000 0.183 71 N C 1.136 176.571 175.510 -0.125 0.000 1.073 71 N CA 0.535 53.544 53.050 -0.069 0.000 0.911 71 N CB 0.450 38.974 38.487 0.062 0.000 0.964 71 N HN 0.381 nan 8.380 nan 0.000 0.447 72 T N 0.710 115.194 114.554 -0.117 0.000 2.894 72 T HA 0.082 4.432 4.350 0.001 0.000 0.258 72 T C 1.487 176.106 174.700 -0.135 0.000 1.043 72 T CA 0.529 62.567 62.100 -0.103 0.000 1.141 72 T CB 0.134 68.949 68.868 -0.088 0.000 0.873 72 T HN 0.259 nan 8.240 nan 0.000 0.449 73 N N 0.817 119.419 118.700 -0.164 0.000 2.373 73 N HA 0.091 4.832 4.740 0.001 0.000 0.181 73 N C -0.199 175.158 175.510 -0.254 0.000 1.082 73 N CA 0.238 53.188 53.050 -0.167 0.000 0.885 73 N CB 0.253 38.659 38.487 -0.135 0.000 0.977 73 N HN 0.355 nan 8.380 nan 0.000 0.462 74 K N 0.608 120.733 120.400 -0.458 0.000 3.372 74 K HA -0.129 4.192 4.320 0.001 0.000 0.272 74 K C -1.093 175.087 176.600 -0.701 0.000 1.037 74 K CA 0.389 56.108 56.287 -0.947 0.000 0.777 74 K CB -1.387 30.790 32.500 -0.538 0.000 1.347 74 K HN 0.206 nan 8.250 nan 0.000 0.460 75 L N 0.507 121.432 121.223 -0.497 0.000 2.333 75 L HA 0.671 5.011 4.340 0.001 0.000 0.263 75 L C 0.065 176.938 176.870 0.005 0.000 1.014 75 L CA -1.254 53.501 54.840 -0.143 0.000 0.820 75 L CB 1.895 43.924 42.059 -0.049 0.000 1.352 75 L HN 0.064 nan 8.230 nan 0.000 0.421 76 I N 2.143 122.757 120.570 0.073 0.000 2.493 76 I HA 0.327 4.498 4.170 0.001 0.000 0.279 76 I C -0.978 175.171 176.117 0.054 0.000 1.045 76 I CA -0.493 60.865 61.300 0.096 0.000 1.106 76 I CB 1.888 39.972 38.000 0.139 0.000 1.216 76 I HN 0.145 nan 8.210 nan 0.000 0.459 77 V N 6.692 126.589 119.914 -0.028 0.000 2.417 77 V HA 0.386 4.506 4.120 0.001 0.000 0.291 77 V C -0.379 175.660 176.094 -0.091 0.000 1.024 77 V CA -0.680 61.547 62.300 -0.122 0.000 0.861 77 V CB 2.130 33.662 31.823 -0.486 0.000 0.985 77 V HN 0.400 nan 8.190 nan 0.000 0.436 78 L N 4.916 126.103 121.223 -0.061 0.000 2.295 78 L HA 0.642 4.983 4.340 0.001 0.000 0.281 78 L C 0.072 176.703 176.870 -0.399 0.000 1.018 78 L CA 0.503 55.197 54.840 -0.244 0.000 0.841 78 L CB 1.418 43.235 42.059 -0.404 0.000 1.218 78 L HN 0.687 nan 8.230 nan 0.000 0.424 79 S N 4.644 119.939 115.700 -0.674 0.000 2.475 79 S HA 0.734 5.204 4.470 0.001 0.000 0.298 79 S C -0.857 173.292 174.600 -0.752 0.000 1.119 79 S CA -0.391 57.414 58.200 -0.657 0.000 1.085 79 S CB 0.430 63.107 63.200 -0.872 0.000 1.028 79 S HN 0.359 nan 8.310 nan 0.000 0.489 80 F N 3.001 122.810 119.950 -0.235 0.000 2.469 80 F HA 0.550 5.078 4.527 0.001 0.000 0.332 80 F C 0.794 176.451 175.800 -0.239 0.000 1.103 80 F CA -0.948 56.948 58.000 -0.174 0.000 0.979 80 F CB 1.254 40.204 39.000 -0.084 0.000 1.137 80 F HN 0.374 nan 8.300 nan 0.000 0.463 81 R N 1.225 121.633 120.500 -0.153 0.000 2.457 81 R HA 0.535 4.875 4.340 0.001 0.000 0.284 81 R C 0.287 176.400 176.300 -0.312 0.000 1.024 81 R CA -0.238 55.586 56.100 -0.460 0.000 1.025 81 R CB 1.235 31.217 30.300 -0.530 0.000 1.063 81 R HN 0.907 nan 8.270 nan 0.000 0.493 82 G N 0.611 109.204 108.800 -0.345 0.000 2.508 82 G HA2 0.013 3.973 3.960 0.001 0.000 0.278 82 G HA3 0.013 3.973 3.960 0.001 0.000 0.278 82 G C -0.505 174.333 174.900 -0.104 0.000 1.389 82 G CA -0.460 44.568 45.100 -0.121 0.000 1.050 82 G HN 0.584 nan 8.290 nan 0.000 0.522 83 S N -1.151 114.419 115.700 -0.216 0.000 2.549 83 S HA 0.081 4.552 4.470 0.001 0.000 0.283 83 S C 1.670 176.361 174.600 0.151 0.000 1.320 83 S CA -0.190 57.956 58.200 -0.090 0.000 1.058 83 S CB 0.876 63.952 63.200 -0.208 0.000 0.882 83 S HN 0.579 nan 8.310 nan 0.000 0.498 84 R N 1.903 122.484 120.500 0.134 0.000 2.133 84 R HA -0.122 4.219 4.340 0.001 0.000 0.247 84 R C 0.412 176.811 176.300 0.164 0.000 1.151 84 R CA 1.688 57.888 56.100 0.167 0.000 0.971 84 R CB -0.405 29.962 30.300 0.113 0.000 0.866 84 R HN 0.833 nan 8.270 nan 0.000 0.447 85 S N -1.095 114.703 115.700 0.164 0.000 2.652 85 S HA 0.274 4.744 4.470 0.001 0.000 0.252 85 S C 0.655 175.389 174.600 0.224 0.000 1.219 85 S CA -0.798 57.502 58.200 0.166 0.000 1.151 85 S CB 0.810 64.092 63.200 0.137 0.000 1.080 85 S HN 0.119 nan 8.310 nan 0.000 0.481 86 I N 1.719 122.434 120.570 0.242 0.000 2.315 86 I HA -0.115 4.055 4.170 0.001 0.000 0.248 86 I C 2.840 179.183 176.117 0.376 0.000 1.117 86 I CA 1.085 62.591 61.300 0.343 0.000 1.404 86 I CB -0.118 38.085 38.000 0.339 0.000 1.071 86 I HN 0.689 nan 8.210 nan 0.000 0.419 87 E N 1.156 121.509 120.200 0.255 0.000 2.058 87 E HA -0.236 4.114 4.350 0.001 0.000 0.194 87 E C 1.857 178.562 176.600 0.174 0.000 0.997 87 E CA 1.593 58.109 56.400 0.194 0.000 0.801 87 E CB -0.158 29.629 29.700 0.144 0.000 0.746 87 E HN 0.612 nan 8.360 nan 0.000 0.450 88 N N -0.363 118.447 118.700 0.183 0.000 2.084 88 N HA -0.191 4.550 4.740 0.001 0.000 0.190 88 N C 1.634 177.250 175.510 0.176 0.000 1.030 88 N CA 1.134 54.275 53.050 0.152 0.000 0.849 88 N CB -0.320 38.255 38.487 0.146 0.000 1.012 88 N HN 0.232 nan 8.380 nan 0.000 0.423 89 W N 2.266 123.614 121.300 0.080 0.000 2.317 89 W HA -0.188 4.473 4.660 0.001 0.000 0.318 89 W C 1.769 178.332 176.519 0.074 0.000 1.227 89 W CA 1.368 58.766 57.345 0.089 0.000 1.269 89 W CB -0.551 28.978 29.460 0.115 0.000 1.155 89 W HN -0.026 nan 8.180 nan 0.000 0.484 90 I N 0.978 121.522 120.570 -0.042 0.000 2.118 90 I HA -0.290 3.880 4.170 0.001 0.000 0.241 90 I C 2.761 178.742 176.117 -0.226 0.000 1.070 90 I CA 2.164 63.304 61.300 -0.268 0.000 1.327 90 I CB -1.356 36.642 38.000 -0.004 0.000 1.034 90 I HN 0.228 nan 8.210 nan 0.000 0.405 91 G N 0.125 108.870 108.800 -0.092 0.000 2.422 91 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 91 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 91 G C 1.347 176.166 174.900 -0.135 0.000 1.146 91 G CA 0.830 45.881 45.100 -0.081 0.000 0.769 91 G HN 0.441 nan 8.290 nan 0.000 0.547 92 N N -0.077 118.535 118.700 -0.147 0.000 2.398 92 N HA 0.053 4.793 4.740 0.001 0.000 0.188 92 N C 0.032 175.388 175.510 -0.257 0.000 1.122 92 N CA -0.314 52.642 53.050 -0.156 0.000 0.866 92 N CB 0.388 38.831 38.487 -0.074 0.000 0.970 92 N HN 0.174 nan 8.380 nan 0.000 0.462 93 L N 2.963 123.967 121.223 -0.366 0.000 2.534 93 L HA 0.013 4.354 4.340 0.001 0.000 0.271 93 L C 0.381 176.962 176.870 -0.481 0.000 1.178 93 L CA 0.035 54.629 54.840 -0.411 0.000 0.907 93 L CB 0.088 41.863 42.059 -0.474 0.000 1.164 93 L HN 0.141 nan 8.230 nan 0.000 0.482 94 N N 4.057 122.540 118.700 -0.363 0.000 2.498 94 N HA 0.083 4.823 4.740 0.001 0.000 0.287 94 N C -0.352 175.010 175.510 -0.247 0.000 1.097 94 N CA -0.260 52.508 53.050 -0.471 0.000 0.973 94 N CB 0.889 39.197 38.487 -0.298 0.000 1.153 94 N HN 0.396 nan 8.380 nan 0.000 0.472 95 F N 0.071 119.866 119.950 -0.258 0.000 2.660 95 F HA 0.304 4.832 4.527 0.001 0.000 0.297 95 F C 0.088 175.871 175.800 -0.028 0.000 1.132 95 F CA -1.110 56.769 58.000 -0.202 0.000 1.372 95 F CB -0.693 38.000 39.000 -0.512 0.000 1.003 95 F HN 0.255 nan 8.300 nan 0.000 0.524 96 D N 1.487 121.866 120.400 -0.035 0.000 2.383 96 D HA 0.227 4.868 4.640 0.001 0.000 0.252 96 D C 0.199 176.458 176.300 -0.069 0.000 1.166 96 D CA 0.217 54.189 54.000 -0.048 0.000 0.879 96 D CB 1.087 41.816 40.800 -0.119 0.000 1.164 96 D HN -0.108 nan 8.370 nan 0.000 0.462 97 L N 2.673 123.882 121.223 -0.023 0.000 2.439 97 L HA 0.486 4.827 4.340 0.001 0.000 0.259 97 L C 0.570 177.388 176.870 -0.086 0.000 1.129 97 L CA 0.059 54.848 54.840 -0.084 0.000 0.803 97 L CB 0.141 42.107 42.059 -0.155 0.000 1.161 97 L HN 0.198 nan 8.230 nan 0.000 0.462 98 K N 0.803 121.149 120.400 -0.090 0.000 2.562 98 K HA 0.267 4.588 4.320 0.001 0.000 0.267 98 K C -1.299 175.248 176.600 -0.089 0.000 0.938 98 K CA -0.589 55.651 56.287 -0.079 0.000 0.840 98 K CB 1.941 34.398 32.500 -0.073 0.000 1.390 98 K HN 0.686 nan 8.250 nan 0.000 0.428 99 E N 2.714 122.863 120.200 -0.085 0.000 2.390 99 E HA 0.302 4.653 4.350 0.001 0.000 0.261 99 E C 0.260 176.787 176.600 -0.122 0.000 1.076 99 E CA 0.011 56.348 56.400 -0.105 0.000 0.905 99 E CB 0.209 29.856 29.700 -0.088 0.000 0.984 99 E HN 0.478 nan 8.360 nan 0.000 0.427 100 I N -0.624 119.841 120.570 -0.175 0.000 2.933 100 I HA 0.351 4.522 4.170 0.001 0.000 0.306 100 I C 0.142 176.126 176.117 -0.221 0.000 1.516 100 I CA -0.557 60.621 61.300 -0.203 0.000 0.819 100 I CB 0.419 38.240 38.000 -0.297 0.000 2.085 100 I HN 0.406 nan 8.210 nan 0.000 0.621 101 N N 2.130 120.737 118.700 -0.155 0.000 2.309 101 N HA -0.144 4.596 4.740 0.001 0.000 0.182 101 N C 0.893 176.324 175.510 -0.131 0.000 1.018 101 N CA 1.491 54.456 53.050 -0.141 0.000 0.876 101 N CB 0.245 38.672 38.487 -0.099 0.000 0.972 101 N HN 0.626 nan 8.380 nan 0.000 0.434 102 D N 0.747 121.086 120.400 -0.102 0.000 2.218 102 D HA -0.111 4.530 4.640 0.001 0.000 0.204 102 D C 1.882 178.128 176.300 -0.089 0.000 0.976 102 D CA 0.708 54.666 54.000 -0.070 0.000 0.853 102 D CB 0.104 40.887 40.800 -0.028 0.000 0.939 102 D HN 0.426 nan 8.370 nan 0.000 0.481 103 I N 0.467 120.941 120.570 -0.159 0.000 2.429 103 I HA -0.029 4.141 4.170 0.001 0.000 0.247 103 I C 0.981 176.807 176.117 -0.484 0.000 1.099 103 I CA 0.429 61.604 61.300 -0.208 0.000 1.422 103 I CB 0.214 38.103 38.000 -0.185 0.000 1.112 103 I HN 0.117 nan 8.210 nan 0.000 0.430 104 C N -0.769 118.220 119.300 -0.518 0.000 3.247 104 C HA 0.457 4.918 4.460 0.001 0.000 0.375 104 C C 0.179 174.975 174.990 -0.323 0.000 1.102 104 C CA -1.465 57.179 59.018 -0.625 0.000 1.227 104 C CB 0.582 27.577 27.740 -1.242 0.000 1.586 104 C HN 0.370 nan 8.230 nan 0.000 0.544 105 S N 1.360 116.938 115.700 -0.203 0.000 2.525 105 S HA 0.448 4.919 4.470 0.001 0.000 0.285 105 S C 1.261 175.804 174.600 -0.094 0.000 1.283 105 S CA 1.261 59.392 58.200 -0.116 0.000 1.072 105 S CB -0.178 62.984 63.200 -0.063 0.000 0.867 105 S HN 3.084 nan 8.310 nan 0.000 0.492 106 G N 2.749 111.495 108.800 -0.091 0.000 2.176 106 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 106 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 106 G C 0.149 175.002 174.900 -0.079 0.000 1.024 106 G CA -0.046 45.012 45.100 -0.070 0.000 0.755 106 G HN 1.081 nan 8.290 nan 0.000 0.507 107 C N 0.485 119.703 119.300 -0.137 0.000 2.329 107 C HA 0.793 5.253 4.460 0.001 0.000 0.329 107 C C 0.679 175.538 174.990 -0.217 0.000 1.275 107 C CA -1.074 57.844 59.018 -0.167 0.000 1.726 107 C CB 0.884 28.457 27.740 -0.278 0.000 2.291 107 C HN 0.553 nan 8.230 nan 0.000 0.514 108 R N 1.679 122.083 120.500 -0.161 0.000 2.589 108 R HA 0.759 5.099 4.340 0.001 0.000 0.293 108 R C -0.000 176.214 176.300 -0.143 0.000 0.963 108 R CA -0.228 55.774 56.100 -0.162 0.000 0.905 108 R CB 1.902 32.123 30.300 -0.132 0.000 1.144 108 R HN 0.904 nan 8.270 nan 0.000 0.459 109 G N -0.000 108.729 108.800 -0.118 0.000 2.642 109 G HA2 0.131 4.092 3.960 0.001 0.000 0.293 109 G HA3 0.131 4.092 3.960 0.001 0.000 0.293 109 G C -1.218 173.767 174.900 0.141 0.000 1.341 109 G CA -0.590 44.558 45.100 0.080 0.000 0.916 109 G HN 0.628 nan 8.290 nan 0.000 0.474 110 H N 1.007 120.201 119.070 0.207 0.000 3.216 110 H HA -0.080 4.477 4.556 0.001 0.000 0.283 110 H C 1.100 176.407 175.328 -0.034 0.000 0.921 110 H CA 0.813 56.878 56.048 0.028 0.000 1.419 110 H CB 0.870 30.365 29.762 -0.444 0.000 1.460 110 H HN 0.650 nan 8.280 nan 0.000 0.553 111 D N 4.095 124.308 120.400 -0.311 0.000 2.106 111 D HA -0.143 4.498 4.640 0.001 0.000 0.191 111 D C 2.135 178.375 176.300 -0.100 0.000 0.997 111 D CA 1.877 55.760 54.000 -0.196 0.000 0.834 111 D CB -0.451 40.217 40.800 -0.221 0.000 0.956 111 D HN 0.831 nan 8.370 nan 0.000 0.448 112 G N -0.950 107.747 108.800 -0.172 0.000 2.402 112 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 112 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 112 G C 1.507 176.673 174.900 0.445 0.000 1.162 112 G CA 0.722 45.928 45.100 0.177 0.000 0.777 112 G HN 0.230 nan 8.290 nan 0.000 0.539 113 F N 1.530 121.821 119.950 0.569 0.000 2.075 113 F HA -0.002 4.525 4.527 0.001 0.000 0.297 113 F C 3.026 179.001 175.800 0.291 0.000 1.113 113 F CA 1.207 59.417 58.000 0.351 0.000 1.218 113 F CB -1.449 37.723 39.000 0.287 0.000 0.984 113 F HN 0.027 nan 8.300 nan 0.000 0.472 114 T N -0.150 114.671 114.554 0.444 0.000 2.720 114 T HA -0.164 4.187 4.350 0.001 0.000 0.268 114 T C 2.154 176.996 174.700 0.237 0.000 1.037 114 T CA 1.954 64.233 62.100 0.299 0.000 1.144 114 T CB -0.440 68.532 68.868 0.174 0.000 0.864 114 T HN 0.227 nan 8.240 nan 0.000 0.444 115 S N 1.166 116.975 115.700 0.183 0.000 2.436 115 S HA 0.001 4.471 4.470 0.001 0.000 0.228 115 S C 2.436 177.118 174.600 0.138 0.000 1.014 115 S CA 0.562 58.835 58.200 0.122 0.000 0.950 115 S CB -0.192 63.055 63.200 0.079 0.000 0.784 115 S HN 0.378 nan 8.310 nan 0.000 0.504 116 S N 0.984 116.815 115.700 0.217 0.000 2.355 116 S HA -0.071 4.400 4.470 0.001 0.000 0.222 116 S C 1.378 176.103 174.600 0.208 0.000 1.031 116 S CA 0.834 59.162 58.200 0.213 0.000 0.993 116 S CB -0.418 62.948 63.200 0.278 0.000 0.859 116 S HN 0.789 nan 8.310 nan 0.000 0.453 117 W N 3.045 124.415 121.300 0.116 0.000 2.379 117 W HA -0.174 4.486 4.660 0.001 0.000 0.307 117 W C 2.275 178.842 176.519 0.080 0.000 1.200 117 W CA 1.571 58.969 57.345 0.088 0.000 1.297 117 W CB -0.345 29.156 29.460 0.068 0.000 1.140 117 W HN 0.193 nan 8.180 nan 0.000 0.507 118 R N 1.392 121.818 120.500 -0.122 0.000 2.154 118 R HA -0.233 4.107 4.340 0.001 0.000 0.248 118 R C 2.441 178.566 176.300 -0.292 0.000 1.155 118 R CA 2.493 58.453 56.100 -0.233 0.000 0.979 118 R CB -1.125 29.161 30.300 -0.024 0.000 0.869 118 R HN 0.119 nan 8.270 nan 0.000 0.452 119 S N -1.051 114.532 115.700 -0.195 0.000 2.461 119 S HA -0.016 4.455 4.470 0.001 0.000 0.228 119 S C 1.420 175.894 174.600 -0.210 0.000 1.005 119 S CA 0.796 58.907 58.200 -0.148 0.000 0.942 119 S CB 0.038 63.213 63.200 -0.043 0.000 0.776 119 S HN 0.337 nan 8.310 nan 0.000 0.514 120 V N -1.800 117.903 119.914 -0.353 0.000 3.477 120 V HA 0.623 4.743 4.120 0.001 0.000 0.297 120 V C 2.109 177.813 176.094 -0.649 0.000 1.433 120 V CA 0.391 62.475 62.300 -0.359 0.000 1.052 120 V CB -0.647 31.050 31.823 -0.209 0.000 0.895 120 V HN 0.327 nan 8.190 nan 0.000 0.438 121 A N 1.711 123.893 122.820 -1.064 0.000 1.884 121 A HA -0.275 4.045 4.320 0.001 0.000 0.219 121 A C 1.906 179.227 177.584 -0.439 0.000 1.197 121 A CA 2.738 54.048 52.037 -1.210 0.000 0.637 121 A CB -0.874 17.552 19.000 -0.956 0.000 0.827 121 A HN 0.571 nan 8.150 nan 0.000 0.450 122 D N -0.959 119.272 120.400 -0.281 0.000 2.097 122 D HA -0.086 4.555 4.640 0.001 0.000 0.195 122 D C 2.089 178.314 176.300 -0.123 0.000 0.989 122 D CA 1.852 55.770 54.000 -0.137 0.000 0.827 122 D CB -0.893 39.845 40.800 -0.103 0.000 0.966 122 D HN 0.426 nan 8.370 nan 0.000 0.456 123 T N 1.522 115.981 114.554 -0.159 0.000 2.674 123 T HA -0.082 4.269 4.350 0.001 0.000 0.265 123 T C 2.288 176.897 174.700 -0.151 0.000 1.039 123 T CA 0.719 62.725 62.100 -0.157 0.000 1.150 123 T CB -0.396 68.378 68.868 -0.156 0.000 0.864 123 T HN 0.091 nan 8.240 nan 0.000 0.427 124 L N 0.533 121.667 121.223 -0.149 0.000 2.046 124 L HA -0.086 4.255 4.340 0.001 0.000 0.208 124 L C 2.831 179.758 176.870 0.095 0.000 1.077 124 L CA 1.384 56.199 54.840 -0.041 0.000 0.747 124 L CB -0.572 41.484 42.059 -0.005 0.000 0.896 124 L HN 0.162 nan 8.230 nan 0.000 0.432 125 R N 0.092 120.677 120.500 0.141 0.000 2.091 125 R HA -0.236 4.105 4.340 0.001 0.000 0.238 125 R C 2.443 178.829 176.300 0.144 0.000 1.136 125 R CA 1.783 58.024 56.100 0.235 0.000 0.959 125 R CB -0.293 30.137 30.300 0.216 0.000 0.856 125 R HN 0.398 nan 8.270 nan 0.000 0.437 126 Q N 1.190 121.019 119.800 0.048 0.000 2.030 126 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 126 Q C 1.640 177.634 176.000 -0.010 0.000 0.986 126 Q CA 2.066 57.872 55.803 0.006 0.000 0.843 126 Q CB -0.100 28.612 28.738 -0.043 0.000 0.904 126 Q HN 0.333 nan 8.270 nan 0.000 0.420 127 K N -0.332 120.042 120.400 -0.044 0.000 2.097 127 K HA -0.077 4.244 4.320 0.001 0.000 0.206 127 K C 2.160 178.776 176.600 0.026 0.000 1.049 127 K CA 1.258 57.517 56.287 -0.047 0.000 0.933 127 K CB 0.042 32.467 32.500 -0.125 0.000 0.717 127 K HN 0.065 nan 8.250 nan 0.000 0.442 128 V N 1.232 121.188 119.914 0.070 0.000 2.427 128 V HA -0.226 3.895 4.120 0.001 0.000 0.248 128 V C 1.892 177.966 176.094 -0.035 0.000 1.051 128 V CA 1.719 64.068 62.300 0.081 0.000 1.048 128 V CB -0.341 31.619 31.823 0.229 0.000 0.666 128 V HN 0.312 nan 8.190 nan 0.000 0.456 129 E N 0.042 120.241 120.200 -0.002 0.000 2.077 129 E HA -0.212 4.139 4.350 0.001 0.000 0.193 129 E C 1.964 178.533 176.600 -0.051 0.000 0.989 129 E CA 1.469 57.843 56.400 -0.044 0.000 0.800 129 E CB -0.119 29.608 29.700 0.045 0.000 0.746 129 E HN 0.617 nan 8.360 nan 0.000 0.452 130 D N 0.232 120.617 120.400 -0.025 0.000 2.144 130 D HA -0.140 4.500 4.640 0.001 0.000 0.199 130 D C 1.817 178.103 176.300 -0.023 0.000 0.984 130 D CA 1.173 55.157 54.000 -0.027 0.000 0.834 130 D CB -0.263 40.526 40.800 -0.020 0.000 0.955 130 D HN 0.187 nan 8.370 nan 0.000 0.465 131 A N 0.893 123.718 122.820 0.007 0.000 1.877 131 A HA -0.128 4.193 4.320 0.001 0.000 0.216 131 A C 2.562 180.164 177.584 0.029 0.000 1.186 131 A CA 1.142 53.222 52.037 0.072 0.000 0.620 131 A CB -0.827 18.233 19.000 0.100 0.000 0.822 131 A HN 0.129 nan 8.150 nan 0.000 0.443 132 V N 0.185 120.053 119.914 -0.076 0.000 2.282 132 V HA -0.323 3.797 4.120 0.001 0.000 0.249 132 V C 2.643 178.683 176.094 -0.091 0.000 1.057 132 V CA 2.497 64.722 62.300 -0.126 0.000 1.032 132 V CB -0.849 30.767 31.823 -0.345 0.000 0.645 132 V HN 0.667 nan 8.190 nan 0.000 0.447 133 R N -0.020 120.425 120.500 -0.091 0.000 2.103 133 R HA -0.258 4.082 4.340 0.001 0.000 0.234 133 R C 2.352 178.555 176.300 -0.163 0.000 1.132 133 R CA 2.357 58.401 56.100 -0.094 0.000 0.925 133 R CB -0.341 29.915 30.300 -0.073 0.000 0.842 133 R HN 0.479 nan 8.270 nan 0.000 0.430 134 E N -0.574 119.487 120.200 -0.230 0.000 2.171 134 E HA -0.153 4.198 4.350 0.001 0.000 0.197 134 E C -0.016 176.090 176.600 -0.823 0.000 0.997 134 E CA 1.319 57.424 56.400 -0.492 0.000 0.810 134 E CB 0.067 29.441 29.700 -0.545 0.000 0.738 134 E HN 0.473 nan 8.360 nan 0.000 0.467 135 H N -1.747 117.181 119.070 -0.236 0.000 2.429 135 H HA 0.135 4.692 4.556 0.001 0.000 0.231 135 H C -2.016 173.188 175.328 -0.207 0.000 1.416 135 H CA -1.408 54.397 56.048 -0.405 0.000 1.443 135 H CB 0.964 30.193 29.762 -0.889 0.000 1.591 135 H HN 0.127 nan 8.280 nan 0.000 0.507 136 P HA -0.162 nan 4.420 nan 0.000 0.218 136 P C 1.127 178.475 177.300 0.079 0.000 1.149 136 P CA 1.230 64.336 63.100 0.010 0.000 0.817 136 P CB 0.408 32.104 31.700 -0.007 0.000 0.785 137 D N -2.154 118.310 120.400 0.108 0.000 2.317 137 D HA -0.136 4.505 4.640 0.001 0.000 0.211 137 D C 0.515 177.002 176.300 0.312 0.000 0.966 137 D CA 0.415 54.526 54.000 0.184 0.000 0.876 137 D CB -0.944 39.965 40.800 0.181 0.000 0.927 137 D HN 0.107 nan 8.370 nan 0.000 0.519 138 Y N 1.341 121.687 120.300 0.077 0.000 2.304 138 Y HA 0.274 4.825 4.550 0.001 0.000 0.327 138 Y C 1.234 177.165 175.900 0.052 0.000 1.209 138 Y CA -1.556 56.578 58.100 0.057 0.000 1.299 138 Y CB 0.490 38.977 38.460 0.045 0.000 1.249 138 Y HN -0.189 nan 8.280 nan 0.000 0.519 139 R N 2.115 122.704 120.500 0.147 0.000 2.340 139 R HA 0.397 4.738 4.340 0.001 0.000 0.300 139 R C -1.475 174.886 176.300 0.102 0.000 1.069 139 R CA -0.330 55.835 56.100 0.110 0.000 0.984 139 R CB 0.466 30.816 30.300 0.083 0.000 1.003 139 R HN 0.477 nan 8.270 nan 0.000 0.459 140 V N 5.704 125.675 119.914 0.096 0.000 2.364 140 V HA 0.277 4.397 4.120 0.001 0.000 0.272 140 V C -0.248 175.856 176.094 0.016 0.000 1.036 140 V CA -0.460 61.891 62.300 0.085 0.000 0.880 140 V CB 1.510 33.403 31.823 0.118 0.000 0.991 140 V HN 0.475 nan 8.190 nan 0.000 0.460 141 V N 5.937 125.872 119.914 0.035 0.000 2.525 141 V HA 0.533 4.653 4.120 0.001 0.000 0.299 141 V C -0.805 175.393 176.094 0.173 0.000 1.034 141 V CA -0.569 61.702 62.300 -0.048 0.000 0.863 141 V CB 1.840 33.480 31.823 -0.304 0.000 0.999 141 V HN 0.585 nan 8.190 nan 0.000 0.423 142 F N 2.277 122.199 119.950 -0.046 0.000 2.425 142 F HA 0.846 5.374 4.527 0.001 0.000 0.331 142 F C 0.531 176.346 175.800 0.025 0.000 1.085 142 F CA -0.984 57.026 58.000 0.016 0.000 1.028 142 F CB 1.987 41.026 39.000 0.064 0.000 1.177 142 F HN 0.468 nan 8.300 nan 0.000 0.487 143 T N 0.300 115.015 114.554 0.267 0.000 2.885 143 T HA 0.756 5.107 4.350 0.001 0.000 0.322 143 T C -0.896 173.961 174.700 0.261 0.000 1.387 143 T CA -0.357 61.891 62.100 0.247 0.000 1.041 143 T CB 1.772 70.770 68.868 0.217 0.000 1.287 143 T HN 1.066 nan 8.240 nan 0.000 0.491 144 G N 1.828 110.790 108.800 0.270 0.000 2.489 144 G HA2 0.448 4.408 3.960 0.001 0.000 0.291 144 G HA3 0.448 4.408 3.960 0.001 0.000 0.291 144 G C -2.027 173.024 174.900 0.253 0.000 1.487 144 G CA -0.672 44.559 45.100 0.220 0.000 0.795 144 G HN 0.946 nan 8.290 nan 0.000 0.513 145 H N 0.674 119.809 119.070 0.109 0.000 2.472 145 H HA 0.716 5.273 4.556 0.001 0.000 0.338 145 H C 0.739 176.080 175.328 0.021 0.000 1.133 145 H CA 0.708 56.793 56.048 0.062 0.000 1.216 145 H CB 1.823 31.637 29.762 0.087 0.000 1.497 145 H HN 1.048 nan 8.280 nan 0.000 0.500 146 S N 1.893 117.197 115.700 -0.659 0.000 3.790 146 S HA -0.325 4.146 4.470 0.001 0.000 0.628 146 S C 1.522 175.903 174.600 -0.364 0.000 2.348 146 S CA 1.057 59.009 58.200 -0.413 0.000 3.927 146 S CB -1.262 61.715 63.200 -0.372 0.000 0.236 146 S HN 0.723 nan 8.310 nan 0.000 0.953 147 L N 2.562 123.416 121.223 -0.614 0.000 2.089 147 L HA 0.039 4.380 4.340 0.001 0.000 0.213 147 L C 2.346 178.962 176.870 -0.424 0.000 1.079 147 L CA 3.269 57.714 54.840 -0.659 0.000 0.758 147 L CB -1.335 40.167 42.059 -0.929 0.000 0.891 147 L HN 0.764 nan 8.230 nan 0.000 0.433 148 G N -1.411 107.230 108.800 -0.265 0.000 2.443 148 G HA2 -0.146 3.815 3.960 0.001 0.000 0.219 148 G HA3 -0.146 3.815 3.960 0.001 0.000 0.219 148 G C 1.473 176.275 174.900 -0.164 0.000 1.131 148 G CA 0.526 45.546 45.100 -0.132 0.000 0.775 148 G HN 0.631 nan 8.290 nan 0.000 0.547 149 G N 1.121 109.820 108.800 -0.167 0.000 2.402 149 G HA2 0.078 4.039 3.960 0.001 0.000 0.216 149 G HA3 0.078 4.039 3.960 0.001 0.000 0.216 149 G C 2.033 176.802 174.900 -0.219 0.000 1.162 149 G CA 1.460 46.476 45.100 -0.140 0.000 0.777 149 G HN 0.574 nan 8.290 nan 0.000 0.539 150 A N 1.062 123.690 122.820 -0.319 0.000 1.849 150 A HA -0.050 4.271 4.320 0.001 0.000 0.217 150 A C 2.445 179.827 177.584 -0.337 0.000 1.202 150 A CA 1.694 53.504 52.037 -0.379 0.000 0.629 150 A CB -0.727 17.721 19.000 -0.919 0.000 0.834 150 A HN 0.350 nan 8.150 nan 0.000 0.447 151 L N -0.785 120.169 121.223 -0.449 0.000 2.079 151 L HA -0.220 4.120 4.340 0.001 0.000 0.210 151 L C 2.977 179.304 176.870 -0.905 0.000 1.081 151 L CA 1.257 55.747 54.840 -0.583 0.000 0.752 151 L CB -0.553 41.096 42.059 -0.682 0.000 0.896 151 L HN 0.454 nan 8.230 nan 0.000 0.433 152 A N -0.650 121.701 122.820 -0.781 0.000 1.930 152 A HA -0.116 4.204 4.320 0.001 0.000 0.215 152 A C 2.379 179.847 177.584 -0.194 0.000 1.176 152 A CA 1.837 53.593 52.037 -0.468 0.000 0.632 152 A CB -0.731 18.251 19.000 -0.030 0.000 0.819 152 A HN 0.374 nan 8.150 nan 0.000 0.445 153 T N -0.281 114.158 114.554 -0.192 0.000 2.777 153 T HA -0.104 4.247 4.350 0.001 0.000 0.266 153 T C 1.861 176.506 174.700 -0.092 0.000 1.040 153 T CA 1.587 63.612 62.100 -0.126 0.000 1.141 153 T CB -0.388 68.409 68.868 -0.119 0.000 0.868 153 T HN 0.131 nan 8.240 nan 0.000 0.444 154 V N 1.715 121.569 119.914 -0.101 0.000 2.358 154 V HA -0.114 4.006 4.120 0.001 0.000 0.246 154 V C 2.908 178.818 176.094 -0.307 0.000 1.047 154 V CA 1.557 63.858 62.300 0.001 0.000 1.035 154 V CB -1.165 30.745 31.823 0.144 0.000 0.658 154 V HN 0.527 nan 8.190 nan 0.000 0.452 155 A N 0.441 122.753 122.820 -0.847 0.000 1.972 155 A HA -0.082 4.239 4.320 0.001 0.000 0.219 155 A C 2.364 179.849 177.584 -0.165 0.000 1.169 155 A CA 1.888 53.169 52.037 -1.258 0.000 0.635 155 A CB -0.996 16.842 19.000 -1.936 0.000 0.810 155 A HN 0.533 nan 8.150 nan 0.000 0.446 156 G N -0.749 108.053 108.800 0.005 0.000 2.394 156 G HA2 0.105 4.066 3.960 0.001 0.000 0.215 156 G HA3 0.105 4.066 3.960 0.001 0.000 0.215 156 G C 1.691 176.585 174.900 -0.011 0.000 1.165 156 G CA 1.105 46.191 45.100 -0.023 0.000 0.784 156 G HN 0.746 nan 8.290 nan 0.000 0.535 157 A N 0.612 123.479 122.820 0.078 0.000 1.969 157 A HA -0.016 4.305 4.320 0.001 0.000 0.218 157 A C 2.037 179.810 177.584 0.316 0.000 1.169 157 A CA 2.117 54.317 52.037 0.271 0.000 0.635 157 A CB -0.294 19.015 19.000 0.515 0.000 0.810 157 A HN 0.334 nan 8.150 nan 0.000 0.445 158 D N -0.890 119.647 120.400 0.228 0.000 2.271 158 D HA 0.047 4.688 4.640 0.001 0.000 0.206 158 D C 1.603 178.044 176.300 0.234 0.000 0.967 158 D CA 0.638 54.791 54.000 0.255 0.000 0.867 158 D CB 0.010 41.033 40.800 0.373 0.000 0.960 158 D HN 0.379 nan 8.370 nan 0.000 0.509 159 L N -0.357 120.984 121.223 0.197 0.000 2.556 159 L HA 0.269 4.609 4.340 0.001 0.000 0.226 159 L C 0.834 177.681 176.870 -0.040 0.000 1.089 159 L CA -0.134 54.810 54.840 0.173 0.000 0.864 159 L CB 0.224 42.498 42.059 0.358 0.000 1.067 159 L HN -0.163 nan 8.230 nan 0.000 0.477 160 R N 0.014 120.472 120.500 -0.071 0.000 2.734 160 R HA 0.227 4.567 4.340 0.001 0.000 0.266 160 R C 1.128 177.351 176.300 -0.128 0.000 1.044 160 R CA 1.028 57.025 56.100 -0.171 0.000 1.128 160 R CB 0.209 30.431 30.300 -0.130 0.000 1.010 160 R HN 0.256 nan 8.270 nan 0.000 0.461 161 G N 1.394 110.090 108.800 -0.174 0.000 2.218 161 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 161 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 161 G C 0.015 174.845 174.900 -0.118 0.000 0.994 161 G CA 0.107 45.146 45.100 -0.102 0.000 0.637 161 G HN 0.735 nan 8.290 nan 0.000 0.505 162 N N 0.847 119.419 118.700 -0.213 0.000 2.376 162 N HA 0.441 5.182 4.740 0.001 0.000 0.249 162 N C 1.449 176.903 175.510 -0.092 0.000 1.140 162 N CA 0.467 53.440 53.050 -0.128 0.000 0.870 162 N CB 0.595 39.047 38.487 -0.058 0.000 1.124 162 N HN 1.234 nan 8.380 nan 0.000 0.505 163 G N 0.851 109.595 108.800 -0.093 0.000 2.176 163 G HA2 -0.299 3.662 3.960 0.001 0.000 0.253 163 G HA3 -0.299 3.662 3.960 0.001 0.000 0.253 163 G C -0.304 174.646 174.900 0.084 0.000 0.979 163 G CA 0.467 45.577 45.100 0.017 0.000 0.641 163 G HN 0.590 nan 8.290 nan 0.000 0.530 164 Y N -0.465 119.845 120.300 0.016 0.000 2.373 164 Y HA 0.726 5.277 4.550 0.001 0.000 0.336 164 Y C -0.557 175.330 175.900 -0.023 0.000 0.979 164 Y CA -2.221 55.885 58.100 0.010 0.000 1.080 164 Y CB 1.140 39.618 38.460 0.030 0.000 1.190 164 Y HN -0.057 nan 8.280 nan 0.000 0.446 165 D N 4.118 124.564 120.400 0.077 0.000 2.455 165 D HA 0.224 4.865 4.640 0.001 0.000 0.241 165 D C -0.331 175.960 176.300 -0.015 0.000 1.138 165 D CA 0.678 54.670 54.000 -0.013 0.000 0.877 165 D CB 0.967 41.773 40.800 0.009 0.000 1.187 165 D HN 0.635 nan 8.370 nan 0.000 0.451 166 I N 2.512 122.996 120.570 -0.144 0.000 2.382 166 I HA 0.140 4.310 4.170 0.001 0.000 0.285 166 I C -0.120 175.855 176.117 -0.237 0.000 1.007 166 I CA -0.862 60.281 61.300 -0.261 0.000 1.142 166 I CB 1.346 39.033 38.000 -0.522 0.000 1.289 166 I HN -0.018 nan 8.210 nan 0.000 0.453 167 D N 6.034 126.344 120.400 -0.150 0.000 2.264 167 D HA 0.329 4.970 4.640 0.001 0.000 0.250 167 D C -0.337 175.912 176.300 -0.086 0.000 1.113 167 D CA 0.003 53.959 54.000 -0.074 0.000 0.871 167 D CB 2.275 43.145 40.800 0.118 0.000 1.167 167 D HN 0.062 nan 8.370 nan 0.000 0.447 168 V N 3.293 123.125 119.914 -0.137 0.000 2.459 168 V HA 0.443 4.564 4.120 0.001 0.000 0.295 168 V C -0.507 175.513 176.094 -0.124 0.000 1.029 168 V CA -0.718 61.545 62.300 -0.062 0.000 0.874 168 V CB 1.105 32.864 31.823 -0.107 0.000 0.985 168 V HN 0.324 nan 8.190 nan 0.000 0.438 169 F N 2.806 122.720 119.950 -0.060 0.000 2.496 169 F HA 0.562 5.090 4.527 0.001 0.000 0.341 169 F C 0.320 176.023 175.800 -0.161 0.000 1.134 169 F CA -0.405 57.538 58.000 -0.094 0.000 0.968 169 F CB 2.132 41.135 39.000 0.006 0.000 1.205 169 F HN 0.477 nan 8.300 nan 0.000 0.436 170 S N 2.434 117.988 115.700 -0.243 0.000 2.500 170 S HA 0.739 5.209 4.470 0.001 0.000 0.301 170 S C -1.460 172.839 174.600 -0.501 0.000 1.092 170 S CA -0.682 57.391 58.200 -0.212 0.000 1.030 170 S CB 1.072 64.182 63.200 -0.150 0.000 1.031 170 S HN 0.377 nan 8.310 nan 0.000 0.483 171 Y N 0.958 121.166 120.300 -0.154 0.000 2.335 171 Y HA 0.585 5.136 4.550 0.001 0.000 0.338 171 Y C 1.306 176.864 175.900 -0.569 0.000 0.977 171 Y CA -0.207 57.629 58.100 -0.440 0.000 1.114 171 Y CB 1.473 39.652 38.460 -0.467 0.000 1.182 171 Y HN 1.171 nan 8.280 nan 0.000 0.463 172 G N 2.085 110.641 108.800 -0.407 0.000 2.441 172 G HA2 -0.125 3.835 3.960 0.001 0.000 0.298 172 G HA3 -0.125 3.835 3.960 0.001 0.000 0.298 172 G C 0.251 175.190 174.900 0.064 0.000 0.949 172 G CA 0.323 45.461 45.100 0.062 0.000 1.072 172 G HN 0.949 nan 8.290 nan 0.000 0.512 173 A N 0.459 123.270 122.820 -0.015 0.000 2.322 173 A HA 0.817 5.137 4.320 0.001 0.000 0.269 173 A C -1.094 176.561 177.584 0.119 0.000 1.094 173 A CA -1.061 50.969 52.037 -0.012 0.000 0.807 173 A CB 0.905 19.861 19.000 -0.073 0.000 1.047 173 A HN 0.312 nan 8.150 nan 0.000 0.487 174 P HA 0.264 nan 4.420 nan 0.000 0.276 174 P C -0.415 177.016 177.300 0.218 0.000 1.261 174 P CA -0.553 62.656 63.100 0.182 0.000 0.800 174 P CB 0.522 32.360 31.700 0.231 0.000 1.066 175 R N -0.229 120.299 120.500 0.046 0.000 2.811 175 R HA 0.161 4.502 4.340 0.001 0.000 0.265 175 R C 0.717 177.184 176.300 0.279 0.000 1.026 175 R CA -0.124 55.958 56.100 -0.029 0.000 1.142 175 R CB -0.078 30.066 30.300 -0.261 0.000 1.027 175 R HN 0.257 nan 8.270 nan 0.000 0.465 176 V N 0.030 120.179 119.914 0.392 0.000 3.451 176 V HA 0.284 4.404 4.120 0.001 0.000 0.288 176 V C 0.439 176.952 176.094 0.697 0.000 1.502 176 V CA 1.155 63.801 62.300 0.577 0.000 1.026 176 V CB 0.976 33.026 31.823 0.379 0.000 0.840 176 V HN 1.068 nan 8.190 nan 0.000 0.437 177 G N 0.767 109.936 108.800 0.616 0.000 2.392 177 G HA2 0.145 4.105 3.960 0.001 0.000 0.260 177 G HA3 0.145 4.105 3.960 0.001 0.000 0.260 177 G C -1.243 173.741 174.900 0.140 0.000 1.226 177 G CA -0.074 45.237 45.100 0.353 0.000 0.913 177 G HN 0.343 nan 8.290 nan 0.000 0.483 178 N N -0.545 118.205 118.700 0.084 0.000 2.405 178 N HA 0.462 5.203 4.740 0.001 0.000 0.269 178 N C 1.233 176.805 175.510 0.103 0.000 1.249 178 N CA -0.262 52.794 53.050 0.010 0.000 0.974 178 N CB 0.732 39.189 38.487 -0.050 0.000 1.204 178 N HN 0.620 nan 8.380 nan 0.000 0.565 179 R N -0.240 120.293 120.500 0.056 0.000 2.080 179 R HA -0.062 4.279 4.340 0.001 0.000 0.236 179 R C 1.864 178.220 176.300 0.094 0.000 1.137 179 R CA 2.224 58.361 56.100 0.061 0.000 0.943 179 R CB -1.252 29.067 30.300 0.033 0.000 0.846 179 R HN 0.731 nan 8.270 nan 0.000 0.431 180 A N -0.216 122.658 122.820 0.091 0.000 1.883 180 A HA -0.168 4.153 4.320 0.001 0.000 0.217 180 A C 2.190 179.916 177.584 0.237 0.000 1.186 180 A CA 1.543 53.652 52.037 0.119 0.000 0.624 180 A CB -0.938 18.102 19.000 0.065 0.000 0.822 180 A HN 0.483 nan 8.150 nan 0.000 0.444 181 F N 1.008 120.986 119.950 0.046 0.000 2.171 181 F HA -0.078 4.449 4.527 0.001 0.000 0.300 181 F C 2.558 178.446 175.800 0.147 0.000 1.090 181 F CA 0.500 58.558 58.000 0.096 0.000 1.293 181 F CB -0.852 38.192 39.000 0.074 0.000 1.013 181 F HN 0.271 nan 8.300 nan 0.000 0.486 182 A N -0.125 122.775 122.820 0.133 0.000 1.902 182 A HA -0.216 4.105 4.320 0.001 0.000 0.217 182 A C 2.180 179.784 177.584 0.034 0.000 1.181 182 A CA 1.887 53.939 52.037 0.025 0.000 0.623 182 A CB -0.789 18.246 19.000 0.058 0.000 0.818 182 A HN 0.498 nan 8.150 nan 0.000 0.443 183 E N -1.629 118.631 120.200 0.100 0.000 2.107 183 E HA -0.097 4.253 4.350 0.001 0.000 0.191 183 E C 1.714 178.385 176.600 0.118 0.000 0.982 183 E CA 1.014 57.465 56.400 0.085 0.000 0.809 183 E CB -0.229 29.524 29.700 0.088 0.000 0.756 183 E HN 0.684 nan 8.360 nan 0.000 0.459 184 F N 1.430 121.406 119.950 0.043 0.000 2.051 184 F HA -0.183 4.344 4.527 0.001 0.000 0.296 184 F C 1.899 177.684 175.800 -0.024 0.000 1.122 184 F CA 1.404 59.437 58.000 0.054 0.000 1.201 184 F CB -0.204 38.903 39.000 0.179 0.000 0.978 184 F HN -0.088 nan 8.300 nan 0.000 0.472 185 L N -0.433 120.761 121.223 -0.049 0.000 2.187 185 L HA -0.232 4.108 4.340 0.001 0.000 0.213 185 L C 2.236 178.973 176.870 -0.223 0.000 1.100 185 L CA 1.615 56.312 54.840 -0.237 0.000 0.765 185 L CB -0.992 40.882 42.059 -0.308 0.000 0.904 185 L HN 0.230 nan 8.230 nan 0.000 0.437 186 T N -0.805 113.660 114.554 -0.148 0.000 2.777 186 T HA -0.110 4.241 4.350 0.001 0.000 0.266 186 T C 1.600 176.202 174.700 -0.164 0.000 1.040 186 T CA 1.655 63.672 62.100 -0.139 0.000 1.141 186 T CB -0.020 68.797 68.868 -0.085 0.000 0.868 186 T HN 0.366 nan 8.240 nan 0.000 0.444 187 V N -0.544 119.266 119.914 -0.174 0.000 3.578 187 V HA 0.330 4.450 4.120 0.001 0.000 0.290 187 V C 0.747 176.681 176.094 -0.267 0.000 1.376 187 V CA -0.440 61.756 62.300 -0.174 0.000 1.083 187 V CB -0.597 31.167 31.823 -0.099 0.000 0.911 187 V HN 0.334 nan 8.190 nan 0.000 0.433 188 Q N 3.439 122.970 119.800 -0.449 0.000 2.244 188 Q HA 0.161 4.502 4.340 0.001 0.000 0.276 188 Q C 0.527 176.315 176.000 -0.352 0.000 1.122 188 Q CA 0.350 55.788 55.803 -0.609 0.000 0.920 188 Q CB 0.511 28.568 28.738 -1.135 0.000 1.186 188 Q HN 0.773 nan 8.270 nan 0.000 0.393 189 T N 0.933 115.341 114.554 -0.243 0.000 2.701 189 T HA 0.415 4.765 4.350 0.001 0.000 0.303 189 T C 1.021 175.627 174.700 -0.157 0.000 1.030 189 T CA 0.028 62.029 62.100 -0.165 0.000 1.010 189 T CB 0.864 69.667 68.868 -0.107 0.000 1.007 189 T HN 1.026 nan 8.240 nan 0.000 0.532 190 G N -1.020 107.707 108.800 -0.122 0.000 2.165 190 G HA2 0.396 4.356 3.960 0.001 0.000 0.226 190 G HA3 0.396 4.356 3.960 0.001 0.000 0.226 190 G C 0.456 175.276 174.900 -0.134 0.000 1.035 190 G CA -0.084 44.947 45.100 -0.115 0.000 0.744 190 G HN 2.235 nan 8.290 nan 0.000 0.501 191 G N -2.405 106.314 108.800 -0.135 0.000 2.337 191 G HA2 0.566 4.527 3.960 0.001 0.000 0.310 191 G HA3 0.566 4.527 3.960 0.001 0.000 0.310 191 G C -0.782 174.001 174.900 -0.195 0.000 1.534 191 G CA 0.262 45.274 45.100 -0.146 0.000 0.982 191 G HN 1.117 nan 8.290 nan 0.000 0.672 192 T N 0.774 115.193 114.554 -0.225 0.000 2.807 192 T HA 0.556 4.907 4.350 0.001 0.000 0.279 192 T C -0.259 174.110 174.700 -0.551 0.000 0.993 192 T CA -0.390 61.471 62.100 -0.397 0.000 0.970 192 T CB 1.449 70.050 68.868 -0.444 0.000 0.950 192 T HN 1.204 nan 8.240 nan 0.000 0.441 193 L N 4.025 124.929 121.223 -0.531 0.000 2.265 193 L HA 0.535 4.876 4.340 0.001 0.000 0.288 193 L C -1.499 175.018 176.870 -0.587 0.000 1.058 193 L CA -0.386 54.173 54.840 -0.468 0.000 0.809 193 L CB -0.021 41.853 42.059 -0.307 0.000 1.179 193 L HN 0.589 nan 8.230 nan 0.000 0.429 194 Y N 4.662 124.709 120.300 -0.421 0.000 2.717 194 Y HA 0.464 5.015 4.550 0.001 0.000 0.329 194 Y C 0.347 176.052 175.900 -0.325 0.000 1.017 194 Y CA -0.458 57.426 58.100 -0.360 0.000 1.275 194 Y CB 0.552 38.609 38.460 -0.673 0.000 1.109 194 Y HN 0.564 nan 8.280 nan 0.000 0.511 195 R N 3.830 124.303 120.500 -0.045 0.000 2.210 195 R HA 0.463 4.804 4.340 0.001 0.000 0.338 195 R C -1.102 175.165 176.300 -0.054 0.000 1.062 195 R CA -0.279 55.745 56.100 -0.127 0.000 0.902 195 R CB 0.193 30.393 30.300 -0.166 0.000 1.050 195 R HN 0.653 nan 8.270 nan 0.000 0.461 196 I N 3.681 124.144 120.570 -0.178 0.000 2.377 196 I HA 0.241 4.412 4.170 0.001 0.000 0.293 196 I C 0.317 176.566 176.117 0.220 0.000 0.987 196 I CA -0.194 61.081 61.300 -0.041 0.000 1.185 196 I CB 2.055 39.852 38.000 -0.339 0.000 1.341 196 I HN 0.632 nan 8.210 nan 0.000 0.455 197 T N 1.603 116.399 114.554 0.403 0.000 2.916 197 T HA 0.468 4.819 4.350 0.001 0.000 0.292 197 T C -0.891 174.175 174.700 0.609 0.000 1.064 197 T CA -0.749 61.690 62.100 0.566 0.000 1.011 197 T CB 1.864 70.985 68.868 0.421 0.000 1.152 197 T HN 0.602 nan 8.240 nan 0.000 0.510 198 H N 1.050 120.344 119.070 0.373 0.000 2.689 198 H HA 0.347 4.903 4.556 0.001 0.000 0.346 198 H C 1.022 176.444 175.328 0.156 0.000 1.037 198 H CA 0.031 56.069 56.048 -0.018 0.000 1.234 198 H CB 1.615 31.011 29.762 -0.610 0.000 1.572 198 H HN 1.196 nan 8.280 nan 0.000 0.524 199 T N 2.711 116.995 114.554 -0.450 0.000 1.723 199 T HA -0.411 3.939 4.350 0.001 0.000 0.078 199 T C 1.082 175.934 174.700 0.253 0.000 1.786 199 T CA 1.862 63.865 62.100 -0.163 0.000 0.712 199 T CB -1.227 67.322 68.868 -0.533 0.000 0.768 199 T HN 0.814 nan 8.240 nan 0.000 0.389 200 N N 2.340 121.076 118.700 0.060 0.000 2.378 200 N HA 0.205 4.946 4.740 0.001 0.000 0.243 200 N C -0.445 175.139 175.510 0.123 0.000 1.137 200 N CA 0.144 53.265 53.050 0.117 0.000 0.862 200 N CB -0.320 38.218 38.487 0.085 0.000 1.116 200 N HN 0.762 nan 8.380 nan 0.000 0.499 201 D N 0.861 121.361 120.400 0.168 0.000 2.525 201 D HA -0.102 4.539 4.640 0.001 0.000 0.235 201 D C 1.067 177.486 176.300 0.200 0.000 1.137 201 D CA -0.009 54.149 54.000 0.264 0.000 0.868 201 D CB 0.757 41.824 40.800 0.445 0.000 1.180 201 D HN 0.301 nan 8.370 nan 0.000 0.465 202 I N 3.450 124.111 120.570 0.152 0.000 2.584 202 I HA -0.179 3.992 4.170 0.001 0.000 0.255 202 I C 1.743 177.894 176.117 0.056 0.000 1.145 202 I CA 0.291 61.642 61.300 0.085 0.000 1.462 202 I CB 0.276 38.312 38.000 0.060 0.000 1.102 202 I HN 0.325 nan 8.210 nan 0.000 0.433 203 V N 2.369 122.292 119.914 0.014 0.000 2.332 203 V HA -0.149 3.972 4.120 0.001 0.000 0.248 203 V C -0.535 175.627 176.094 0.112 0.000 1.055 203 V CA 1.863 64.171 62.300 0.013 0.000 1.038 203 V CB -2.180 29.565 31.823 -0.131 0.000 0.651 203 V HN 0.359 nan 8.190 nan 0.000 0.450 204 P HA -0.065 nan 4.420 nan 0.000 0.234 204 P C 1.441 178.868 177.300 0.212 0.000 1.167 204 P CA 1.007 64.273 63.100 0.277 0.000 0.763 204 P CB -0.055 31.816 31.700 0.285 0.000 0.835 205 R N -1.553 118.998 120.500 0.085 0.000 2.334 205 R HA 0.273 4.613 4.340 0.001 0.000 0.216 205 R C 0.337 176.584 176.300 -0.089 0.000 0.905 205 R CA 0.217 56.322 56.100 0.007 0.000 1.064 205 R CB -0.030 30.285 30.300 0.026 0.000 1.046 205 R HN 0.166 nan 8.270 nan 0.000 0.508 206 L N 0.572 121.732 121.223 -0.105 0.000 2.381 206 L HA 0.549 4.889 4.340 0.001 0.000 0.268 206 L C -2.436 174.272 176.870 -0.270 0.000 0.997 206 L CA -2.641 52.064 54.840 -0.224 0.000 0.818 206 L CB 2.443 44.421 42.059 -0.135 0.000 1.310 206 L HN -0.189 nan 8.230 nan 0.000 0.416 207 P HA 0.193 nan 4.420 nan 0.000 0.274 207 P C -2.553 174.359 177.300 -0.646 0.000 1.231 207 P CA -1.292 61.288 63.100 -0.867 0.000 0.790 207 P CB -0.016 30.875 31.700 -1.348 0.000 0.951 208 P HA 0.080 nan 4.420 nan 0.000 0.267 208 P C 0.942 178.221 177.300 -0.034 0.000 1.200 208 P CA 0.230 63.205 63.100 -0.208 0.000 0.772 208 P CB 0.441 32.101 31.700 -0.067 0.000 0.855 209 R N 1.729 122.225 120.500 -0.007 0.000 2.103 209 R HA -0.217 4.123 4.340 0.001 0.000 0.242 209 R C 1.681 178.010 176.300 0.048 0.000 1.142 209 R CA 1.735 57.862 56.100 0.045 0.000 0.960 209 R CB -0.511 29.788 30.300 -0.000 0.000 0.858 209 R HN 0.538 nan 8.270 nan 0.000 0.439 210 E N -0.014 120.176 120.200 -0.017 0.000 2.233 210 E HA -0.185 4.165 4.350 0.001 0.000 0.199 210 E C 0.907 177.364 176.600 -0.239 0.000 1.004 210 E CA 1.202 57.512 56.400 -0.149 0.000 0.819 210 E CB -0.176 29.386 29.700 -0.231 0.000 0.738 210 E HN 0.322 nan 8.360 nan 0.000 0.478 211 F N -0.683 119.289 119.950 0.037 0.000 2.663 211 F HA 0.307 4.834 4.527 0.001 0.000 0.299 211 F C 1.413 177.288 175.800 0.125 0.000 1.143 211 F CA 0.335 58.408 58.000 0.122 0.000 1.387 211 F CB 0.477 39.587 39.000 0.183 0.000 1.019 211 F HN 0.068 nan 8.300 nan 0.000 0.523 212 G N -0.866 108.021 108.800 0.146 0.000 2.131 212 G HA2 -0.291 3.670 3.960 0.001 0.000 0.223 212 G HA3 -0.291 3.670 3.960 0.001 0.000 0.223 212 G C -0.286 174.558 174.900 -0.094 0.000 0.990 212 G CA -0.600 44.492 45.100 -0.013 0.000 0.671 212 G HN 0.299 nan 8.290 nan 0.000 0.521 213 Y N 0.468 120.781 120.300 0.021 0.000 2.387 213 Y HA 0.766 5.317 4.550 0.001 0.000 0.330 213 Y C 0.726 176.603 175.900 -0.040 0.000 1.133 213 Y CA -0.511 57.589 58.100 -0.000 0.000 1.152 213 Y CB 2.252 40.691 38.460 -0.034 0.000 1.215 213 Y HN 0.121 nan 8.280 nan 0.000 0.466 214 S N 0.494 116.276 115.700 0.137 0.000 2.595 214 S HA 0.458 4.929 4.470 0.001 0.000 0.281 214 S C -1.650 172.979 174.600 0.047 0.000 1.117 214 S CA -0.725 57.512 58.200 0.060 0.000 0.873 214 S CB 0.958 64.197 63.200 0.065 0.000 1.108 214 S HN 0.524 nan 8.310 nan 0.000 0.477 215 H N 1.134 120.228 119.070 0.039 0.000 2.499 215 H HA 0.458 5.015 4.556 0.001 0.000 0.340 215 H C 0.511 175.818 175.328 -0.034 0.000 1.148 215 H CA -0.408 55.642 56.048 0.003 0.000 1.215 215 H CB 1.680 31.436 29.762 -0.010 0.000 1.529 215 H HN 0.711 nan 8.280 nan 0.000 0.510 216 S N 2.025 117.777 115.700 0.087 0.000 2.572 216 S HA 0.085 4.556 4.470 0.001 0.000 0.262 216 S C 0.417 174.981 174.600 -0.061 0.000 1.375 216 S CA -0.186 57.990 58.200 -0.041 0.000 0.996 216 S CB 0.650 63.782 63.200 -0.113 0.000 0.892 216 S HN 0.534 nan 8.310 nan 0.000 0.562 217 S N 1.387 117.033 115.700 -0.090 0.000 2.541 217 S HA 0.757 5.227 4.470 0.001 0.000 0.280 217 S C -2.819 171.702 174.600 -0.132 0.000 1.112 217 S CA -1.455 56.681 58.200 -0.107 0.000 0.925 217 S CB 1.547 64.700 63.200 -0.079 0.000 1.067 217 S HN 0.782 nan 8.310 nan 0.000 0.479 218 P HA 0.430 nan 4.420 nan 0.000 0.310 218 P C -1.303 175.849 177.300 -0.246 0.000 1.309 218 P CA -0.505 62.472 63.100 -0.204 0.000 0.769 218 P CB 0.621 32.162 31.700 -0.265 0.000 1.327 219 E N -0.620 119.401 120.200 -0.298 0.000 2.222 219 E HA 0.305 4.656 4.350 0.001 0.000 0.267 219 E C -1.469 174.956 176.600 -0.291 0.000 0.884 219 E CA -0.651 55.615 56.400 -0.224 0.000 0.764 219 E CB 0.934 30.542 29.700 -0.154 0.000 1.169 219 E HN 0.294 nan 8.360 nan 0.000 0.413 220 Y N 3.489 123.854 120.300 0.108 0.000 2.593 220 Y HA 0.221 4.772 4.550 0.001 0.000 0.331 220 Y C -0.691 175.391 175.900 0.305 0.000 0.986 220 Y CA -0.745 57.489 58.100 0.223 0.000 1.262 220 Y CB 0.513 39.098 38.460 0.209 0.000 1.098 220 Y HN 0.494 nan 8.280 nan 0.000 0.506 221 W N 6.204 127.617 121.300 0.188 0.000 2.358 221 W HA 0.502 5.162 4.660 0.001 0.000 0.307 221 W C -0.832 175.799 176.519 0.188 0.000 1.203 221 W CA -1.567 55.876 57.345 0.163 0.000 1.279 221 W CB 0.305 29.818 29.460 0.088 0.000 1.264 221 W HN 0.357 nan 8.180 nan 0.000 0.474 222 I N 8.004 128.534 120.570 -0.068 0.000 2.396 222 I HA 0.053 4.223 4.170 0.001 0.000 0.289 222 I C 1.105 176.876 176.117 -0.576 0.000 1.056 222 I CA 0.062 61.245 61.300 -0.194 0.000 1.365 222 I CB 1.006 38.949 38.000 -0.096 0.000 1.407 222 I HN 0.462 nan 8.210 nan 0.000 0.509 223 K N 3.230 123.293 120.400 -0.561 0.000 2.334 223 K HA 0.096 4.416 4.320 0.001 0.000 0.195 223 K C 0.716 177.129 176.600 -0.313 0.000 1.045 223 K CA 0.063 55.924 56.287 -0.711 0.000 1.004 223 K CB 0.127 32.294 32.500 -0.555 0.000 0.837 223 K HN 0.695 nan 8.250 nan 0.000 0.510 224 S N 1.041 116.653 115.700 -0.147 0.000 2.569 224 S HA 0.195 4.665 4.470 0.001 0.000 0.274 224 S C 0.778 175.411 174.600 0.055 0.000 1.353 224 S CA -0.646 57.526 58.200 -0.046 0.000 1.023 224 S CB 0.806 63.998 63.200 -0.014 0.000 0.876 224 S HN 0.285 nan 8.310 nan 0.000 0.540 225 G N 0.241 109.049 108.800 0.014 0.000 2.588 225 G HA2 0.461 4.422 3.960 0.001 0.000 0.281 225 G HA3 0.461 4.422 3.960 0.001 0.000 0.281 225 G C -0.263 174.636 174.900 -0.000 0.000 1.236 225 G CA -0.834 44.274 45.100 0.013 0.000 0.969 225 G HN 0.734 nan 8.290 nan 0.000 0.504 226 T N 0.622 115.152 114.554 -0.040 0.000 2.934 226 T HA 0.142 4.493 4.350 0.001 0.000 0.306 226 T C 1.169 175.403 174.700 -0.776 0.000 1.042 226 T CA 0.629 62.571 62.100 -0.264 0.000 1.145 226 T CB 0.089 68.896 68.868 -0.102 0.000 0.982 226 T HN 0.631 nan 8.240 nan 0.000 0.544 227 L N 1.419 121.489 121.223 -1.923 0.000 4.232 227 L HA -0.163 4.177 4.340 0.001 0.000 0.415 227 L C -0.038 176.207 176.870 -1.043 0.000 1.168 227 L CA 0.039 53.695 54.840 -1.974 0.000 0.966 227 L CB -1.797 39.706 42.059 -0.926 0.000 2.052 227 L HN 0.411 nan 8.230 nan 0.000 0.887 228 V N -0.477 119.046 119.914 -0.652 0.000 2.435 228 V HA 0.459 4.580 4.120 0.001 0.000 0.290 228 V C -1.679 174.546 176.094 0.218 0.000 1.030 228 V CA -1.610 60.616 62.300 -0.124 0.000 0.881 228 V CB 1.541 33.317 31.823 -0.078 0.000 0.983 228 V HN -0.136 nan 8.190 nan 0.000 0.445 229 P HA 0.064 nan 4.420 nan 0.000 0.266 229 P C -0.627 176.782 177.300 0.181 0.000 1.193 229 P CA 0.151 63.399 63.100 0.246 0.000 0.770 229 P CB 0.382 32.175 31.700 0.154 0.000 0.836 230 V N 2.166 122.192 119.914 0.188 0.000 2.483 230 V HA 0.543 4.663 4.120 0.001 0.000 0.295 230 V C 0.749 177.026 176.094 0.305 0.000 1.035 230 V CA -0.269 62.118 62.300 0.144 0.000 0.896 230 V CB 1.463 33.200 31.823 -0.145 0.000 0.986 230 V HN 0.757 nan 8.190 nan 0.000 0.447 231 T N 1.291 115.923 114.554 0.130 0.000 2.910 231 T HA 0.470 4.820 4.350 0.001 0.000 0.287 231 T C 0.932 175.511 174.700 -0.203 0.000 1.050 231 T CA -0.724 61.277 62.100 -0.166 0.000 1.011 231 T CB 1.617 70.368 68.868 -0.195 0.000 1.195 231 T HN 0.599 nan 8.240 nan 0.000 0.540 232 R N 1.085 121.222 120.500 -0.605 0.000 2.200 232 R HA -0.044 4.296 4.340 0.001 0.000 0.234 232 R C 1.222 177.512 176.300 -0.017 0.000 1.127 232 R CA 1.932 57.917 56.100 -0.192 0.000 0.989 232 R CB -1.355 28.812 30.300 -0.221 0.000 0.869 232 R HN 0.725 nan 8.270 nan 0.000 0.459 233 N N 0.294 118.970 118.700 -0.041 0.000 2.412 233 N HA -0.019 4.722 4.740 0.001 0.000 0.184 233 N C 0.101 175.628 175.510 0.029 0.000 1.101 233 N CA 0.681 53.734 53.050 0.005 0.000 0.881 233 N CB 0.276 38.753 38.487 -0.016 0.000 0.969 233 N HN 0.272 nan 8.380 nan 0.000 0.459 234 D N 0.353 120.776 120.400 0.039 0.000 2.339 234 D HA 0.124 4.765 4.640 0.001 0.000 0.217 234 D C 0.051 176.380 176.300 0.048 0.000 1.050 234 D CA 0.379 54.390 54.000 0.018 0.000 0.856 234 D CB 0.911 41.703 40.800 -0.013 0.000 0.922 234 D HN 0.305 nan 8.370 nan 0.000 0.518 235 I N 0.872 121.537 120.570 0.157 0.000 2.433 235 I HA 0.274 4.445 4.170 0.001 0.000 0.292 235 I C -0.426 175.861 176.117 0.283 0.000 1.001 235 I CA -0.850 60.605 61.300 0.258 0.000 1.119 235 I CB 2.778 41.042 38.000 0.438 0.000 1.289 235 I HN -0.392 nan 8.210 nan 0.000 0.438 236 V N 5.975 126.077 119.914 0.314 0.000 2.588 236 V HA 0.329 4.450 4.120 0.001 0.000 0.304 236 V C -0.170 176.084 176.094 0.267 0.000 1.042 236 V CA -0.805 61.664 62.300 0.282 0.000 0.877 236 V CB 2.321 34.313 31.823 0.282 0.000 0.996 236 V HN 0.637 nan 8.190 nan 0.000 0.425 237 K N 4.642 125.147 120.400 0.175 0.000 2.205 237 K HA 0.616 4.937 4.320 0.001 0.000 0.279 237 K C -1.162 175.407 176.600 -0.051 0.000 1.027 237 K CA -0.354 55.904 56.287 -0.048 0.000 0.932 237 K CB 0.836 33.311 32.500 -0.042 0.000 1.032 237 K HN 0.576 nan 8.250 nan 0.000 0.466 238 I N 3.289 123.775 120.570 -0.141 0.000 2.447 238 I HA 0.167 4.337 4.170 0.001 0.000 0.287 238 I C -0.746 175.291 176.117 -0.132 0.000 1.023 238 I CA -0.760 60.480 61.300 -0.100 0.000 1.083 238 I CB 2.065 40.012 38.000 -0.089 0.000 1.245 238 I HN 0.619 nan 8.210 nan 0.000 0.434 239 E N 3.884 124.030 120.200 -0.091 0.000 2.204 239 E HA 0.788 5.139 4.350 0.001 0.000 0.276 239 E C -0.373 176.187 176.600 -0.067 0.000 0.974 239 E CA -0.209 56.142 56.400 -0.083 0.000 0.815 239 E CB 1.861 31.527 29.700 -0.057 0.000 1.119 239 E HN 0.772 nan 8.360 nan 0.000 0.393 240 G N 2.710 111.473 108.800 -0.062 0.000 3.187 240 G HA2 -0.105 3.855 3.960 0.001 0.000 0.682 240 G HA3 -0.105 3.855 3.960 0.001 0.000 0.682 240 G C -0.859 174.018 174.900 -0.038 0.000 1.266 240 G CA -0.916 44.157 45.100 -0.045 0.000 0.902 240 G HN 0.484 nan 8.290 nan 0.000 0.589 241 I N 2.543 123.100 120.570 -0.023 0.000 2.668 241 I HA 0.203 4.374 4.170 0.001 0.000 0.285 241 I C 0.968 177.088 176.117 0.006 0.000 1.168 241 I CA 1.107 62.406 61.300 -0.002 0.000 1.424 241 I CB 0.613 38.618 38.000 0.009 0.000 1.377 241 I HN 0.689 nan 8.210 nan 0.000 0.560 242 D N 3.230 123.647 120.400 0.029 0.000 3.041 242 D HA -0.178 4.463 4.640 0.001 0.000 0.220 242 D C 0.330 176.627 176.300 -0.005 0.000 1.157 242 D CA 1.009 55.025 54.000 0.027 0.000 0.876 242 D CB -1.336 39.475 40.800 0.018 0.000 1.107 242 D HN 0.679 nan 8.370 nan 0.000 0.422 243 A N 0.151 122.956 122.820 -0.025 0.000 2.536 243 A HA 0.419 4.740 4.320 0.001 0.000 0.234 243 A C 1.175 178.713 177.584 -0.076 0.000 1.076 243 A CA 1.080 53.085 52.037 -0.055 0.000 0.769 243 A CB 0.339 19.295 19.000 -0.073 0.000 1.020 243 A HN 0.405 nan 8.150 nan 0.000 0.508 244 T N -2.185 112.312 114.554 -0.094 0.000 2.930 244 T HA 0.643 4.994 4.350 0.001 0.000 0.290 244 T C 0.487 175.076 174.700 -0.186 0.000 1.052 244 T CA 0.099 62.126 62.100 -0.122 0.000 1.017 244 T CB 1.394 70.210 68.868 -0.086 0.000 1.137 244 T HN 2.466 nan 8.240 nan 0.000 0.511 245 G N -0.191 108.459 108.800 -0.250 0.000 2.353 245 G HA2 0.329 4.290 3.960 0.001 0.000 0.294 245 G HA3 0.329 4.290 3.960 0.001 0.000 0.294 245 G C 0.335 174.893 174.900 -0.571 0.000 1.077 245 G CA 0.128 45.019 45.100 -0.348 0.000 1.098 245 G HN 1.553 nan 8.290 nan 0.000 0.511 246 G N -0.519 107.700 108.800 -0.968 0.000 2.791 246 G HA2 0.489 4.449 3.960 0.001 0.000 0.158 246 G HA3 0.489 4.449 3.960 0.001 0.000 0.158 246 G C 0.863 174.843 174.900 -1.533 0.000 1.193 246 G CA 0.637 44.780 45.100 -1.596 0.000 1.032 246 G HN 0.520 nan 8.290 nan 0.000 0.557 247 N N 0.377 118.598 118.700 -0.798 0.000 2.244 247 N HA -0.113 4.627 4.740 0.001 0.000 0.183 247 N C 0.522 175.948 175.510 -0.139 0.000 1.016 247 N CA 0.971 53.895 53.050 -0.211 0.000 0.866 247 N CB -0.091 38.432 38.487 0.060 0.000 0.980 247 N HN 0.310 nan 8.380 nan 0.000 0.430 248 N N 1.551 120.157 118.700 -0.157 0.000 2.819 248 N HA 0.038 4.779 4.740 0.001 0.000 0.284 248 N C -1.332 174.109 175.510 -0.115 0.000 1.196 248 N CA 0.246 53.246 53.050 -0.083 0.000 1.114 248 N CB -0.088 38.380 38.487 -0.033 0.000 1.437 248 N HN 0.289 nan 8.380 nan 0.000 0.518 249 Q N 0.966 120.708 119.800 -0.097 0.000 2.423 249 Q HA 0.429 4.769 4.340 0.001 0.000 0.278 249 Q C -2.453 173.525 176.000 -0.036 0.000 1.097 249 Q CA -1.995 53.758 55.803 -0.084 0.000 0.809 249 Q CB 2.492 31.165 28.738 -0.108 0.000 1.391 249 Q HN 0.364 nan 8.270 nan 0.000 0.428 250 P HA 0.088 nan 4.420 nan 0.000 0.238 250 P C -1.570 175.730 177.300 0.000 0.000 1.794 250 P CA 0.094 63.188 63.100 -0.011 0.000 1.088 250 P CB -0.276 31.416 31.700 -0.013 0.000 1.923 251 N N 1.352 120.057 118.700 0.009 0.000 3.204 251 N HA 0.369 5.110 4.740 0.001 0.000 0.285 251 N C -0.956 174.569 175.510 0.025 0.000 1.536 251 N CA -1.166 51.896 53.050 0.019 0.000 0.832 251 N CB 0.398 38.901 38.487 0.026 0.000 1.645 251 N HN -0.089 nan 8.380 nan 0.000 0.586 252 I N 0.942 121.529 120.570 0.030 0.000 2.371 252 I HA 0.316 4.486 4.170 0.001 0.000 0.290 252 I C -1.784 174.359 176.117 0.043 0.000 1.028 252 I CA -1.613 59.708 61.300 0.034 0.000 1.345 252 I CB 0.749 38.768 38.000 0.031 0.000 1.407 252 I HN 0.480 nan 8.210 nan 0.000 0.501 253 P HA 0.204 nan 4.420 nan 0.000 0.282 253 P C -1.166 176.175 177.300 0.068 0.000 1.286 253 P CA -0.126 63.011 63.100 0.062 0.000 0.777 253 P CB 0.751 32.486 31.700 0.059 0.000 1.184 254 D N -2.527 117.927 120.400 0.089 0.000 2.769 254 D HA 0.228 4.869 4.640 0.001 0.000 0.219 254 D C 0.644 177.029 176.300 0.141 0.000 1.245 254 D CA -0.549 53.510 54.000 0.099 0.000 0.801 254 D CB 0.796 41.647 40.800 0.086 0.000 1.598 254 D HN 0.105 nan 8.370 nan 0.000 0.485 255 I N 2.365 123.022 120.570 0.145 0.000 2.277 255 I HA 0.073 4.244 4.170 0.001 0.000 0.243 255 I C -0.955 175.314 176.117 0.253 0.000 1.094 255 I CA 0.151 61.571 61.300 0.200 0.000 1.393 255 I CB -0.918 37.184 38.000 0.168 0.000 1.078 255 I HN 0.405 nan 8.210 nan 0.000 0.417 256 P HA -0.141 nan 4.420 nan 0.000 0.218 256 P C 1.476 178.928 177.300 0.253 0.000 1.148 256 P CA 1.534 64.746 63.100 0.188 0.000 0.822 256 P CB -0.036 31.731 31.700 0.112 0.000 0.784 257 A N -0.562 122.414 122.820 0.260 0.000 1.978 257 A HA -0.256 4.064 4.320 0.001 0.000 0.220 257 A C 2.216 180.108 177.584 0.515 0.000 1.170 257 A CA 1.887 54.127 52.037 0.338 0.000 0.636 257 A CB -1.792 17.304 19.000 0.160 0.000 0.810 257 A HN 0.209 nan 8.150 nan 0.000 0.448 258 H N -0.507 118.792 119.070 0.382 0.000 2.524 258 H HA 0.160 4.717 4.556 0.001 0.000 0.282 258 H C 1.228 176.902 175.328 0.576 0.000 1.016 258 H CA 1.162 57.518 56.048 0.513 0.000 1.270 258 H CB -0.101 29.891 29.762 0.384 0.000 1.394 258 H HN 0.393 nan 8.280 nan 0.000 0.568 259 L N -1.038 120.392 121.223 0.344 0.000 2.640 259 L HA 0.105 4.445 4.340 0.001 0.000 0.230 259 L C 0.159 177.132 176.870 0.173 0.000 1.123 259 L CA -0.200 54.734 54.840 0.156 0.000 0.900 259 L CB 0.326 42.467 42.059 0.137 0.000 1.146 259 L HN 0.341 nan 8.230 nan 0.000 0.484 260 W N 0.610 121.904 121.300 -0.011 0.000 2.394 260 W HA 0.310 4.971 4.660 0.001 0.000 0.312 260 W C -1.766 174.486 176.519 -0.444 0.000 0.981 260 W CA -0.504 56.728 57.345 -0.189 0.000 1.519 260 W CB 1.008 30.338 29.460 -0.217 0.000 1.304 260 W HN -0.077 nan 8.180 nan 0.000 0.412 261 Y N 6.678 126.664 120.300 -0.523 0.000 2.575 261 Y HA 0.189 4.740 4.550 0.001 0.000 0.326 261 Y C 0.416 176.083 175.900 -0.388 0.000 0.979 261 Y CA -0.403 57.486 58.100 -0.351 0.000 1.286 261 Y CB 0.120 38.593 38.460 0.022 0.000 1.093 261 Y HN 0.443 nan 8.280 nan 0.000 0.501 262 F N -0.163 119.436 119.950 -0.585 0.000 2.612 262 F HA -0.366 4.162 4.527 0.001 0.000 0.593 262 F C 1.171 176.493 175.800 -0.796 0.000 0.503 262 F CA 1.583 59.289 58.000 -0.491 0.000 0.825 262 F CB -1.377 37.431 39.000 -0.319 0.000 1.657 262 F HN 0.608 nan 8.300 nan 0.000 0.258 263 G N -1.225 106.940 108.800 -1.059 0.000 2.554 263 G HA2 0.521 4.481 3.960 0.001 0.000 0.306 263 G HA3 0.521 4.481 3.960 0.001 0.000 0.306 263 G C -1.816 172.399 174.900 -1.142 0.000 1.320 263 G CA -0.614 43.677 45.100 -1.348 0.000 0.800 263 G HN 0.191 nan 8.290 nan 0.000 0.481 264 L N 0.553 121.418 121.223 -0.597 0.000 2.499 264 L HA 0.688 5.029 4.340 0.001 0.000 0.273 264 L C -0.058 176.644 176.870 -0.280 0.000 1.195 264 L CA 0.123 54.839 54.840 -0.207 0.000 0.882 264 L CB 0.331 42.376 42.059 -0.024 0.000 1.133 264 L HN 0.498 nan 8.230 nan 0.000 0.483 265 I N 3.473 123.859 120.570 -0.306 0.000 2.710 265 I HA 0.503 4.673 4.170 0.001 0.000 0.290 265 I C 0.458 176.124 176.117 -0.753 0.000 1.318 265 I CA 0.407 61.399 61.300 -0.514 0.000 1.045 265 I CB 1.775 39.443 38.000 -0.553 0.000 1.307 265 I HN 0.649 nan 8.210 nan 0.000 0.424 266 G N 3.633 111.761 108.800 -1.120 0.000 2.159 266 G HA2 -0.145 3.816 3.960 0.001 0.000 0.227 266 G HA3 -0.145 3.816 3.960 0.001 0.000 0.227 266 G C 0.073 174.478 174.900 -0.827 0.000 0.986 266 G CA 0.235 44.537 45.100 -1.331 0.000 0.651 266 G HN 0.983 nan 8.290 nan 0.000 0.523 267 T N -1.232 112.975 114.554 -0.579 0.000 3.003 267 T HA 0.458 4.809 4.350 0.001 0.000 0.354 267 T C -1.133 173.477 174.700 -0.150 0.000 1.651 267 T CA 0.368 62.321 62.100 -0.246 0.000 1.103 267 T CB 0.797 69.588 68.868 -0.129 0.000 1.450 267 T HN 0.828 nan 8.240 nan 0.000 0.484 268 c N 4.983 123.544 118.600 -0.066 0.000 2.345 268 c HA 0.652 5.223 4.570 0.001 0.000 0.323 268 c C 0.848 174.928 174.090 -0.017 0.000 1.276 268 c CA -1.005 55.303 56.329 -0.034 0.000 1.543 268 c CB -0.018 42.490 42.510 -0.003 0.000 2.211 268 c HN 0.893 nan 8.230 nan 0.000 0.493 269 L N 0.000 121.214 121.223 -0.014 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 269 L CB 0.000 42.059 42.059 0.000 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502