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 3k5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWNSRKVGVL GGGQLGRMLV ESANRLNIQV NVLDADNSPA KQISAHDGHV DATA SEQUENCE TGSFKEREAV RQLAKTCDVV TAEIEHVDTY ALEEVASEVK IEPSWQAIRT DATA SEQUENCE IQNKFNQKEH LRKYGIPMAE HRELVENTPA ELAKVGEQLG YPLMLKSKTM DATA SEQUENCE AYDGRGNFRV NSQDDIPEAL EALKDRPLYA EKWAYFKMEL AVIVVKTKDE DATA SEQUENCE VLSYPTVETV QEDSICKLVY APARNVSDAI NQKAQELARK AVAAFDGKGV DATA SEQUENCE FGVEMFLLED DSIMLCEIAS RIHNSGHYTI EGCALSQFDA HLRAILDLPI DATA SEQUENCE PAQSLEIRQP SIMLNIIGGA APDTHLQAAE CALSIPNASI HLYSKGAAKP DATA SEQUENCE GRKMGHITVT APTMHEAETH IQPLIDVVDR IR 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 W N 1.604 122.899 121.300 -0.008 0.000 2.443 2 W HA 0.091 4.757 4.660 0.009 0.000 0.296 2 W C 1.105 177.618 176.519 -0.010 0.000 1.202 2 W CA 1.305 58.645 57.345 -0.009 0.000 1.312 2 W CB -1.531 27.925 29.460 -0.006 0.000 1.120 2 W HN 0.367 nan 8.180 nan 0.000 0.536 3 N N 1.914 120.176 118.700 -0.729 0.000 2.370 3 N HA -0.082 4.664 4.740 0.010 0.000 0.198 3 N C 0.889 176.163 175.510 -0.392 0.000 1.156 3 N CA 0.987 53.619 53.050 -0.696 0.000 0.839 3 N CB -0.809 36.830 38.487 -1.414 0.000 0.989 3 N HN 0.202 nan 8.380 nan 0.000 0.468 4 S N -1.235 114.306 115.700 -0.265 0.000 2.575 4 S HA 0.203 4.679 4.470 0.010 0.000 0.215 4 S C 0.876 175.408 174.600 -0.114 0.000 0.966 4 S CA -0.582 57.511 58.200 -0.178 0.000 0.911 4 S CB 0.425 63.543 63.200 -0.137 0.000 0.780 4 S HN 0.051 nan 8.310 nan 0.000 0.514 5 R N 2.050 122.500 120.500 -0.083 0.000 2.679 5 R HA 0.384 4.730 4.340 0.010 0.000 0.269 5 R C -0.188 176.077 176.300 -0.059 0.000 1.076 5 R CA 0.222 56.294 56.100 -0.048 0.000 1.160 5 R CB 0.350 30.644 30.300 -0.010 0.000 1.054 5 R HN 0.365 nan 8.270 nan 0.000 0.507 6 K N 0.786 121.158 120.400 -0.047 0.000 2.259 6 K HA 0.409 4.735 4.320 0.010 0.000 0.252 6 K C -0.838 175.750 176.600 -0.020 0.000 0.936 6 K CA -0.776 55.478 56.287 -0.054 0.000 0.810 6 K CB 2.290 34.747 32.500 -0.073 0.000 1.143 6 K HN 0.167 nan 8.250 nan 0.000 0.427 7 V N 1.600 121.510 119.914 -0.007 0.000 2.398 7 V HA 0.420 4.546 4.120 0.010 0.000 0.286 7 V C 0.275 176.396 176.094 0.045 0.000 1.026 7 V CA -0.787 61.527 62.300 0.023 0.000 0.868 7 V CB 1.596 33.441 31.823 0.037 0.000 0.982 7 V HN 0.935 nan 8.190 nan 0.000 0.443 8 G N 3.598 112.428 108.800 0.049 0.000 2.335 8 G HA2 0.582 4.548 3.960 0.010 0.000 0.316 8 G HA3 0.582 4.548 3.960 0.010 0.000 0.316 8 G C -0.945 173.997 174.900 0.069 0.000 1.129 8 G CA -0.355 44.785 45.100 0.066 0.000 0.899 8 G HN 0.549 nan 8.290 nan 0.000 0.448 9 V N 3.922 123.884 119.914 0.079 0.000 2.384 9 V HA 0.306 4.432 4.120 0.010 0.000 0.287 9 V C 0.229 176.348 176.094 0.041 0.000 1.020 9 V CA -0.691 61.641 62.300 0.053 0.000 0.850 9 V CB 1.535 33.383 31.823 0.042 0.000 0.987 9 V HN 0.621 nan 8.190 nan 0.000 0.436 10 L N 5.408 126.640 121.223 0.015 0.000 2.363 10 L HA 0.681 5.027 4.340 0.010 0.000 0.286 10 L C 0.820 177.632 176.870 -0.098 0.000 1.106 10 L CA 0.305 55.160 54.840 0.026 0.000 0.859 10 L CB 0.294 42.370 42.059 0.027 0.000 1.223 10 L HN 0.985 nan 8.230 nan 0.000 0.446 11 G N 1.936 110.718 108.800 -0.030 0.000 3.014 11 G HA2 0.109 4.074 3.960 0.010 0.000 0.683 11 G HA3 0.109 4.074 3.960 0.010 0.000 0.683 11 G C -0.130 174.727 174.900 -0.072 0.000 1.271 11 G CA -0.489 44.512 45.100 -0.165 0.000 0.843 11 G HN 0.741 nan 8.290 nan 0.000 0.612 12 G N 0.360 109.140 108.800 -0.033 0.000 4.144 12 G HA2 0.688 4.653 3.960 0.010 0.000 0.297 12 G HA3 0.688 4.653 3.960 0.010 0.000 0.297 12 G C 0.803 175.651 174.900 -0.087 0.000 1.090 12 G CA 0.974 46.035 45.100 -0.065 0.000 0.870 12 G HN 1.294 nan 8.290 nan 0.000 0.532 13 G N 0.131 108.865 108.800 -0.110 0.000 2.582 13 G HA2 0.326 4.291 3.960 0.010 0.000 0.232 13 G HA3 0.326 4.291 3.960 0.010 0.000 0.232 13 G C 1.263 176.037 174.900 -0.209 0.000 1.458 13 G CA 0.362 45.384 45.100 -0.131 0.000 1.062 13 G HN 0.223 nan 8.290 nan 0.000 0.566 14 Q N -0.560 119.052 119.800 -0.313 0.000 2.170 14 Q HA -0.045 4.301 4.340 0.010 0.000 0.203 14 Q C 2.336 178.074 176.000 -0.437 0.000 0.976 14 Q CA 1.146 56.593 55.803 -0.593 0.000 0.858 14 Q CB -0.439 27.480 28.738 -1.366 0.000 0.907 14 Q HN 0.523 nan 8.270 nan 0.000 0.433 15 L N 0.522 121.598 121.223 -0.245 0.000 2.072 15 L HA -0.017 4.328 4.340 0.010 0.000 0.205 15 L C 2.605 179.436 176.870 -0.064 0.000 1.079 15 L CA 1.225 56.025 54.840 -0.067 0.000 0.752 15 L CB -0.981 41.057 42.059 -0.034 0.000 0.906 15 L HN 0.379 nan 8.230 nan 0.000 0.436 16 G N -0.307 108.425 108.800 -0.112 0.000 2.422 16 G HA2 -0.276 3.690 3.960 0.010 0.000 0.218 16 G HA3 -0.276 3.690 3.960 0.010 0.000 0.218 16 G C 1.751 176.592 174.900 -0.097 0.000 1.146 16 G CA 0.535 45.588 45.100 -0.078 0.000 0.769 16 G HN 0.233 nan 8.290 nan 0.000 0.547 17 R N -0.342 120.060 120.500 -0.164 0.000 2.083 17 R HA -0.011 4.335 4.340 0.010 0.000 0.237 17 R C 2.593 178.760 176.300 -0.222 0.000 1.137 17 R CA 1.660 57.654 56.100 -0.176 0.000 0.951 17 R CB -0.288 29.891 30.300 -0.202 0.000 0.851 17 R HN 0.368 nan 8.270 nan 0.000 0.434 18 M N 0.144 119.513 119.600 -0.386 0.000 2.296 18 M HA -0.152 4.334 4.480 0.010 0.000 0.265 18 M C 1.985 178.032 176.300 -0.422 0.000 1.064 18 M CA 0.743 55.634 55.300 -0.683 0.000 1.109 18 M CB -0.090 31.556 32.600 -1.589 0.000 1.396 18 M HN 0.193 nan 8.290 nan 0.000 0.430 19 L N -0.100 121.061 121.223 -0.104 0.000 2.027 19 L HA -0.087 4.259 4.340 0.010 0.000 0.206 19 L C 2.270 179.168 176.870 0.047 0.000 1.074 19 L CA 1.567 56.475 54.840 0.115 0.000 0.745 19 L CB -0.834 41.312 42.059 0.145 0.000 0.898 19 L HN 0.039 nan 8.230 nan 0.000 0.433 20 V N -0.272 119.643 119.914 0.002 0.000 2.469 20 V HA -0.302 3.824 4.120 0.010 0.000 0.251 20 V C 2.530 178.628 176.094 0.008 0.000 1.064 20 V CA 1.665 63.978 62.300 0.022 0.000 1.066 20 V CB -0.540 31.292 31.823 0.015 0.000 0.667 20 V HN 0.489 nan 8.190 nan 0.000 0.461 21 E N -0.058 120.114 120.200 -0.045 0.000 2.058 21 E HA -0.204 4.152 4.350 0.010 0.000 0.194 21 E C 2.440 179.041 176.600 0.002 0.000 0.997 21 E CA 1.729 58.103 56.400 -0.044 0.000 0.801 21 E CB -0.175 29.458 29.700 -0.111 0.000 0.746 21 E HN 0.565 nan 8.360 nan 0.000 0.450 22 S N 0.382 116.099 115.700 0.029 0.000 2.368 22 S HA -0.142 4.334 4.470 0.010 0.000 0.224 22 S C 2.076 176.726 174.600 0.085 0.000 1.029 22 S CA 0.904 59.155 58.200 0.084 0.000 0.988 22 S CB -0.160 63.129 63.200 0.147 0.000 0.838 22 S HN 0.387 nan 8.310 nan 0.000 0.462 23 A N 2.578 125.446 122.820 0.079 0.000 1.908 23 A HA -0.171 4.155 4.320 0.010 0.000 0.218 23 A C 1.920 179.532 177.584 0.047 0.000 1.181 23 A CA 1.659 53.737 52.037 0.068 0.000 0.627 23 A CB -0.763 18.278 19.000 0.067 0.000 0.818 23 A HN 0.423 nan 8.150 nan 0.000 0.445 24 N N -0.267 118.460 118.700 0.044 0.000 2.149 24 N HA -0.130 4.615 4.740 0.010 0.000 0.188 24 N C 1.758 177.286 175.510 0.030 0.000 1.019 24 N CA 1.068 54.137 53.050 0.032 0.000 0.857 24 N CB -0.380 38.124 38.487 0.028 0.000 0.997 24 N HN 0.323 nan 8.380 nan 0.000 0.426 25 R N 0.447 120.974 120.500 0.045 0.000 2.115 25 R HA 0.060 4.406 4.340 0.010 0.000 0.230 25 R C 1.583 177.927 176.300 0.072 0.000 1.111 25 R CA 0.526 56.659 56.100 0.055 0.000 0.976 25 R CB -0.427 29.913 30.300 0.067 0.000 0.870 25 R HN 0.344 nan 8.270 nan 0.000 0.445 26 L N 0.100 121.371 121.223 0.081 0.000 2.607 26 L HA 0.157 4.503 4.340 0.010 0.000 0.228 26 L C -0.180 176.664 176.870 -0.045 0.000 1.123 26 L CA -0.025 54.874 54.840 0.099 0.000 0.890 26 L CB -0.363 41.809 42.059 0.189 0.000 1.103 26 L HN 0.273 nan 8.230 nan 0.000 0.468 27 N N 0.862 119.544 118.700 -0.031 0.000 2.740 27 N HA -0.184 4.562 4.740 0.010 0.000 0.248 27 N C -0.237 175.199 175.510 -0.124 0.000 1.062 27 N CA 0.070 53.074 53.050 -0.078 0.000 0.704 27 N CB -0.921 37.498 38.487 -0.113 0.000 0.968 27 N HN 0.292 nan 8.380 nan 0.000 0.547 28 I N 1.030 121.554 120.570 -0.077 0.000 2.359 28 I HA 0.093 4.269 4.170 0.010 0.000 0.294 28 I C 0.786 176.866 176.117 -0.063 0.000 0.987 28 I CA -0.339 60.907 61.300 -0.090 0.000 1.225 28 I CB 1.459 39.438 38.000 -0.036 0.000 1.366 28 I HN 0.140 nan 8.210 nan 0.000 0.466 29 Q N 5.107 124.844 119.800 -0.105 0.000 2.314 29 Q HA 0.367 4.713 4.340 0.010 0.000 0.258 29 Q C -1.408 174.548 176.000 -0.072 0.000 0.954 29 Q CA -0.251 55.468 55.803 -0.140 0.000 0.890 29 Q CB 1.194 29.766 28.738 -0.277 0.000 1.210 29 Q HN 0.470 nan 8.270 nan 0.000 0.410 30 V N 4.726 124.656 119.914 0.026 0.000 2.540 30 V HA 0.354 4.480 4.120 0.010 0.000 0.302 30 V C -0.681 175.580 176.094 0.278 0.000 1.035 30 V CA -0.975 61.406 62.300 0.134 0.000 0.873 30 V CB 1.979 33.905 31.823 0.172 0.000 0.992 30 V HN 0.778 nan 8.190 nan 0.000 0.428 31 N N 3.144 121.967 118.700 0.205 0.000 2.417 31 N HA 0.495 5.241 4.740 0.010 0.000 0.274 31 N C -0.722 174.990 175.510 0.337 0.000 0.987 31 N CA -0.245 52.981 53.050 0.295 0.000 0.912 31 N CB 2.184 40.748 38.487 0.128 0.000 1.177 31 N HN 0.375 nan 8.380 nan 0.000 0.490 32 V N 2.724 122.998 119.914 0.601 0.000 2.439 32 V HA 0.277 4.403 4.120 0.010 0.000 0.282 32 V C -0.069 176.107 176.094 0.136 0.000 1.039 32 V CA -0.804 61.617 62.300 0.202 0.000 0.913 32 V CB 1.528 33.292 31.823 -0.098 0.000 0.983 32 V HN 0.405 nan 8.190 nan 0.000 0.460 33 L N 5.970 127.252 121.223 0.099 0.000 2.264 33 L HA 0.740 5.086 4.340 0.010 0.000 0.287 33 L C -0.541 176.395 176.870 0.111 0.000 1.039 33 L CA 0.879 55.781 54.840 0.102 0.000 0.829 33 L CB 0.187 42.316 42.059 0.116 0.000 1.211 33 L HN 0.824 nan 8.230 nan 0.000 0.427 34 D N 2.802 123.245 120.400 0.071 0.000 3.522 34 D HA 0.446 5.092 4.640 0.010 0.000 0.363 34 D C -1.272 175.035 176.300 0.012 0.000 1.509 34 D CA 0.158 54.202 54.000 0.074 0.000 0.907 34 D CB 1.285 42.125 40.800 0.066 0.000 1.485 34 D HN 0.627 nan 8.370 nan 0.000 0.560 35 A N 0.278 123.096 122.820 -0.003 0.000 2.313 35 A HA 0.460 4.786 4.320 0.010 0.000 0.261 35 A C -0.380 177.183 177.584 -0.034 0.000 1.090 35 A CA -0.115 51.909 52.037 -0.021 0.000 0.807 35 A CB 0.069 19.056 19.000 -0.022 0.000 1.055 35 A HN 0.382 nan 8.150 nan 0.000 0.492 36 D N 0.605 120.987 120.400 -0.030 0.000 2.414 36 D HA 0.171 4.817 4.640 0.010 0.000 0.242 36 D C 0.811 177.083 176.300 -0.047 0.000 1.129 36 D CA 1.094 55.072 54.000 -0.037 0.000 0.885 36 D CB 0.426 41.214 40.800 -0.021 0.000 1.198 36 D HN 0.649 nan 8.370 nan 0.000 0.437 37 N N -0.126 118.535 118.700 -0.064 0.000 2.878 37 N HA -0.217 4.529 4.740 0.010 0.000 0.247 37 N C -0.817 174.654 175.510 -0.064 0.000 1.021 37 N CA 1.059 54.073 53.050 -0.060 0.000 0.873 37 N CB -1.132 37.334 38.487 -0.037 0.000 1.128 37 N HN 0.385 nan 8.380 nan 0.000 0.571 38 S N -1.190 114.463 115.700 -0.078 0.000 2.576 38 S HA 0.300 4.776 4.470 0.010 0.000 0.272 38 S C -1.161 173.386 174.600 -0.089 0.000 1.352 38 S CA -0.501 57.657 58.200 -0.070 0.000 1.021 38 S CB 0.957 64.115 63.200 -0.070 0.000 0.887 38 S HN 0.002 nan 8.310 nan 0.000 0.542 39 P HA -0.200 nan 4.420 nan 0.000 0.218 39 P C 1.450 178.690 177.300 -0.100 0.000 1.154 39 P CA 2.271 65.326 63.100 -0.074 0.000 0.872 39 P CB -0.275 31.378 31.700 -0.077 0.000 0.790 40 A N -0.863 121.882 122.820 -0.125 0.000 1.970 40 A HA -0.122 4.203 4.320 0.010 0.000 0.216 40 A C 2.091 179.574 177.584 -0.168 0.000 1.170 40 A CA 1.289 53.247 52.037 -0.132 0.000 0.645 40 A CB -0.782 18.144 19.000 -0.124 0.000 0.816 40 A HN 0.145 nan 8.150 nan 0.000 0.447 41 K N -0.246 120.004 120.400 -0.251 0.000 2.155 41 K HA -0.098 4.228 4.320 0.010 0.000 0.203 41 K C 2.009 178.496 176.600 -0.189 0.000 1.052 41 K CA 1.188 57.239 56.287 -0.393 0.000 0.948 41 K CB -0.136 32.093 32.500 -0.450 0.000 0.728 41 K HN 0.585 nan 8.250 nan 0.000 0.448 42 Q N 0.507 120.233 119.800 -0.123 0.000 2.368 42 Q HA -0.127 4.219 4.340 0.010 0.000 0.210 42 Q C 1.457 177.429 176.000 -0.046 0.000 0.982 42 Q CA 1.077 56.839 55.803 -0.069 0.000 0.884 42 Q CB -0.164 28.542 28.738 -0.053 0.000 0.933 42 Q HN 0.510 nan 8.270 nan 0.000 0.460 43 I N -4.686 115.857 120.570 -0.044 0.000 3.856 43 I HA 0.345 4.520 4.170 0.010 0.000 0.330 43 I C 0.085 176.208 176.117 0.010 0.000 1.546 43 I CA -0.361 60.927 61.300 -0.019 0.000 1.132 43 I CB 1.201 39.185 38.000 -0.026 0.000 1.157 43 I HN -0.254 nan 8.210 nan 0.000 0.440 44 S N 2.065 117.777 115.700 0.020 0.000 2.312 44 S HA 0.676 5.152 4.470 0.010 0.000 0.173 44 S C -0.014 174.597 174.600 0.019 0.000 1.488 44 S CA -0.383 57.867 58.200 0.084 0.000 1.239 44 S CB 0.718 64.028 63.200 0.184 0.000 1.215 44 S HN 0.458 nan 8.310 nan 0.000 0.438 45 A N 3.881 126.707 122.820 0.010 0.000 2.774 45 A HA 0.646 4.972 4.320 0.010 0.000 0.326 45 A C -0.116 177.469 177.584 0.002 0.000 1.478 45 A CA -0.224 51.803 52.037 -0.017 0.000 1.099 45 A CB -0.504 18.498 19.000 0.004 0.000 1.148 45 A HN 0.941 nan 8.150 nan 0.000 0.519 46 H N -2.336 116.725 119.070 -0.015 0.000 2.960 46 H HA 0.681 5.243 4.556 0.010 0.000 0.338 46 H C -0.909 174.356 175.328 -0.105 0.000 1.261 46 H CA -0.883 55.108 56.048 -0.094 0.000 1.136 46 H CB 0.799 30.468 29.762 -0.153 0.000 1.875 46 H HN 0.123 nan 8.280 nan 0.000 0.550 47 D N -0.456 120.010 120.400 0.109 0.000 2.368 47 D HA 0.191 4.837 4.640 0.010 0.000 0.218 47 D C 1.714 178.057 176.300 0.072 0.000 1.112 47 D CA 0.610 54.641 54.000 0.050 0.000 0.834 47 D CB 0.167 40.986 40.800 0.033 0.000 0.953 47 D HN 0.799 nan 8.370 nan 0.000 0.505 48 G N -0.636 108.282 108.800 0.198 0.000 2.712 48 G HA2 -0.105 3.861 3.960 0.010 0.000 0.212 48 G HA3 -0.105 3.861 3.960 0.010 0.000 0.212 48 G C 0.715 175.655 174.900 0.067 0.000 1.142 48 G CA -0.026 45.123 45.100 0.082 0.000 0.789 48 G HN 0.293 nan 8.290 nan 0.000 0.535 49 H N -0.359 118.798 119.070 0.145 0.000 2.836 49 H HA 0.246 4.808 4.556 0.010 0.000 0.368 49 H C -0.171 175.182 175.328 0.043 0.000 1.164 49 H CA -0.032 56.052 56.048 0.061 0.000 1.425 49 H CB 1.269 31.004 29.762 -0.045 0.000 1.414 49 H HN -0.136 nan 8.280 nan 0.000 0.614 50 V N 2.411 122.433 119.914 0.180 0.000 2.417 50 V HA 0.122 4.247 4.120 0.010 0.000 0.291 50 V C 0.284 176.419 176.094 0.069 0.000 1.024 50 V CA -0.688 61.672 62.300 0.100 0.000 0.861 50 V CB 1.820 33.691 31.823 0.080 0.000 0.985 50 V HN 0.755 nan 8.190 nan 0.000 0.436 51 T N 4.557 119.138 114.554 0.046 0.000 2.727 51 T HA 0.699 5.055 4.350 0.010 0.000 0.298 51 T C 0.458 175.163 174.700 0.008 0.000 0.942 51 T CA 0.487 62.600 62.100 0.022 0.000 0.997 51 T CB 0.782 69.659 68.868 0.015 0.000 0.917 51 T HN 1.239 nan 8.240 nan 0.000 0.487 52 G N 1.890 110.689 108.800 -0.001 0.000 2.351 52 G HA2 0.377 4.343 3.960 0.010 0.000 0.279 52 G HA3 0.377 4.343 3.960 0.010 0.000 0.279 52 G C -1.105 173.766 174.900 -0.048 0.000 1.297 52 G CA -0.630 44.455 45.100 -0.025 0.000 0.886 52 G HN 0.666 nan 8.290 nan 0.000 0.493 53 S N -0.966 114.672 115.700 -0.103 0.000 2.565 53 S HA 0.617 5.093 4.470 0.010 0.000 0.290 53 S C 1.234 175.749 174.600 -0.141 0.000 1.150 53 S CA 0.061 58.117 58.200 -0.241 0.000 1.058 53 S CB 0.639 63.612 63.200 -0.379 0.000 1.032 53 S HN 1.215 nan 8.310 nan 0.000 0.510 54 F N 2.382 122.334 119.950 0.003 0.000 2.604 54 F HA 0.324 4.857 4.527 0.010 0.000 0.298 54 F C 1.507 177.320 175.800 0.023 0.000 1.131 54 F CA 0.136 58.143 58.000 0.011 0.000 1.457 54 F CB -0.302 38.701 39.000 0.005 0.000 1.095 54 F HN 0.443 nan 8.300 nan 0.000 0.574 55 K N 1.535 121.823 120.400 -0.187 0.000 2.410 55 K HA 0.085 4.411 4.320 0.010 0.000 0.200 55 K C -0.007 176.566 176.600 -0.046 0.000 1.023 55 K CA 0.106 56.357 56.287 -0.059 0.000 1.149 55 K CB 0.080 32.487 32.500 -0.155 0.000 0.859 55 K HN 0.469 nan 8.250 nan 0.000 0.514 56 E N 1.955 122.128 120.200 -0.044 0.000 2.141 56 E HA 0.107 4.462 4.350 0.010 0.000 0.259 56 E C 0.498 177.098 176.600 -0.001 0.000 0.883 56 E CA -0.479 55.901 56.400 -0.033 0.000 0.744 56 E CB 1.052 30.715 29.700 -0.063 0.000 1.150 56 E HN -0.148 nan 8.360 nan 0.000 0.420 57 R N 3.015 123.518 120.500 0.005 0.000 2.261 57 R HA -0.277 4.069 4.340 0.010 0.000 0.241 57 R C 1.378 177.683 176.300 0.007 0.000 1.113 57 R CA 2.699 58.806 56.100 0.010 0.000 0.908 57 R CB -0.281 30.018 30.300 -0.000 0.000 0.938 57 R HN 0.627 nan 8.270 nan 0.000 0.427 58 E N -0.615 119.586 120.200 0.000 0.000 2.150 58 E HA -0.052 4.304 4.350 0.010 0.000 0.193 58 E C 1.904 178.509 176.600 0.008 0.000 0.985 58 E CA 1.250 57.650 56.400 0.002 0.000 0.814 58 E CB -0.402 29.296 29.700 -0.004 0.000 0.752 58 E HN 0.506 nan 8.360 nan 0.000 0.466 59 A N 1.043 123.868 122.820 0.008 0.000 1.873 59 A HA -0.119 4.207 4.320 0.010 0.000 0.215 59 A C 2.597 180.200 177.584 0.032 0.000 1.186 59 A CA 1.329 53.376 52.037 0.017 0.000 0.616 59 A CB -0.686 18.321 19.000 0.011 0.000 0.823 59 A HN 0.132 nan 8.150 nan 0.000 0.442 60 V N 0.055 119.990 119.914 0.036 0.000 2.392 60 V HA -0.265 3.861 4.120 0.010 0.000 0.249 60 V C 2.665 178.779 176.094 0.033 0.000 1.059 60 V CA 2.201 64.529 62.300 0.047 0.000 1.051 60 V CB -0.815 31.043 31.823 0.057 0.000 0.658 60 V HN 0.493 nan 8.190 nan 0.000 0.455 61 R N -0.431 120.081 120.500 0.020 0.000 2.066 61 R HA -0.205 4.140 4.340 0.010 0.000 0.232 61 R C 2.452 178.761 176.300 0.016 0.000 1.131 61 R CA 1.992 58.099 56.100 0.012 0.000 0.955 61 R CB -0.299 30.004 30.300 0.005 0.000 0.851 61 R HN 0.578 nan 8.270 nan 0.000 0.432 62 Q N 1.055 120.865 119.800 0.018 0.000 2.002 62 Q HA -0.201 4.145 4.340 0.010 0.000 0.204 62 Q C 2.052 178.068 176.000 0.027 0.000 0.988 62 Q CA 1.760 57.575 55.803 0.020 0.000 0.843 62 Q CB -0.500 28.251 28.738 0.021 0.000 0.908 62 Q HN 0.250 nan 8.270 nan 0.000 0.420 63 L N 0.515 121.761 121.223 0.038 0.000 1.997 63 L HA -0.249 4.097 4.340 0.010 0.000 0.216 63 L C 2.266 179.158 176.870 0.037 0.000 1.074 63 L CA 2.686 57.554 54.840 0.047 0.000 0.763 63 L CB -1.198 40.899 42.059 0.062 0.000 0.890 63 L HN 0.360 nan 8.230 nan 0.000 0.434 64 A N 0.068 122.908 122.820 0.033 0.000 1.927 64 A HA -0.354 3.972 4.320 0.010 0.000 0.220 64 A C 2.305 179.901 177.584 0.020 0.000 1.185 64 A CA 2.558 54.612 52.037 0.028 0.000 0.639 64 A CB -0.908 18.106 19.000 0.023 0.000 0.820 64 A HN 0.725 nan 8.150 nan 0.000 0.451 65 K N -1.532 118.878 120.400 0.016 0.000 2.442 65 K HA -0.021 4.305 4.320 0.010 0.000 0.198 65 K C 1.111 177.715 176.600 0.006 0.000 1.042 65 K CA 1.694 57.987 56.287 0.010 0.000 0.958 65 K CB -0.328 32.177 32.500 0.008 0.000 0.766 65 K HN 0.222 nan 8.250 nan 0.000 0.474 66 T N 0.145 114.705 114.554 0.009 0.000 3.086 66 T HA 0.157 4.513 4.350 0.010 0.000 0.250 66 T C -0.094 174.601 174.700 -0.008 0.000 1.074 66 T CA 0.038 62.139 62.100 0.001 0.000 0.988 66 T CB -0.199 68.677 68.868 0.013 0.000 0.988 66 T HN 0.428 nan 8.240 nan 0.000 0.530 67 C N -0.643 118.657 119.300 -0.001 0.000 3.336 67 C HA 0.551 5.017 4.460 0.010 0.000 0.352 67 C C 0.696 175.687 174.990 0.001 0.000 1.567 67 C CA -1.038 57.977 59.018 -0.005 0.000 1.328 67 C CB 1.185 28.928 27.740 0.005 0.000 1.922 67 C HN 0.146 nan 8.230 nan 0.000 0.439 68 D N -0.403 119.996 120.400 -0.001 0.000 2.324 68 D HA 0.174 4.820 4.640 0.010 0.000 0.212 68 D C 0.031 176.338 176.300 0.013 0.000 0.984 68 D CA 1.142 55.144 54.000 0.004 0.000 0.885 68 D CB 0.850 41.649 40.800 -0.003 0.000 0.996 68 D HN 0.345 nan 8.370 nan 0.000 0.505 69 V N 0.907 120.829 119.914 0.014 0.000 2.932 69 V HA 0.358 4.484 4.120 0.010 0.000 0.307 69 V C -1.512 174.598 176.094 0.027 0.000 1.147 69 V CA -0.677 61.635 62.300 0.019 0.000 0.951 69 V CB 2.499 34.327 31.823 0.009 0.000 1.031 69 V HN -0.230 nan 8.190 nan 0.000 0.426 70 V N 5.143 125.079 119.914 0.037 0.000 2.513 70 V HA 0.797 4.923 4.120 0.010 0.000 0.299 70 V C 0.154 176.278 176.094 0.049 0.000 1.035 70 V CA -0.048 62.280 62.300 0.046 0.000 0.889 70 V CB 1.780 33.635 31.823 0.053 0.000 0.988 70 V HN 1.051 nan 8.190 nan 0.000 0.440 71 T N 2.458 117.046 114.554 0.057 0.000 2.804 71 T HA 0.870 5.226 4.350 0.010 0.000 0.290 71 T C -1.109 173.614 174.700 0.038 0.000 1.099 71 T CA 0.140 62.286 62.100 0.076 0.000 1.011 71 T CB 1.962 70.941 68.868 0.186 0.000 1.291 71 T HN 1.090 nan 8.240 nan 0.000 0.523 72 A N 0.498 123.309 122.820 -0.014 0.000 2.469 72 A HA 0.713 5.039 4.320 0.010 0.000 0.299 72 A C 0.333 177.807 177.584 -0.183 0.000 1.098 72 A CA -0.431 51.545 52.037 -0.102 0.000 0.737 72 A CB 1.721 20.640 19.000 -0.136 0.000 1.312 72 A HN 0.841 nan 8.150 nan 0.000 0.414 73 E N 0.972 121.039 120.200 -0.221 0.000 2.489 73 E HA 0.254 4.609 4.350 0.010 0.000 0.204 73 E C -0.354 176.066 176.600 -0.300 0.000 1.006 73 E CA 0.229 56.486 56.400 -0.237 0.000 0.936 73 E CB 0.289 29.874 29.700 -0.192 0.000 1.002 73 E HN 0.637 nan 8.360 nan 0.000 0.488 74 I N 0.116 120.463 120.570 -0.370 0.000 3.095 74 I HA 0.139 4.314 4.170 0.010 0.000 0.310 74 I C 0.222 176.098 176.117 -0.402 0.000 1.196 74 I CA -0.485 60.563 61.300 -0.419 0.000 0.985 74 I CB 1.980 39.622 38.000 -0.597 0.000 1.250 74 I HN -0.163 nan 8.210 nan 0.000 0.446 75 E N 1.967 121.867 120.200 -0.500 0.000 2.170 75 E HA -0.030 4.326 4.350 0.010 0.000 0.191 75 E C -0.024 176.372 176.600 -0.340 0.000 0.981 75 E CA 0.472 56.584 56.400 -0.481 0.000 0.830 75 E CB 0.064 29.383 29.700 -0.635 0.000 0.775 75 E HN 0.447 nan 8.360 nan 0.000 0.470 76 H N 1.346 120.414 119.070 -0.004 0.000 3.319 76 H HA 0.097 4.658 4.556 0.009 0.000 0.213 76 H C 0.222 175.714 175.328 0.273 0.000 1.782 76 H CA 0.057 56.185 56.048 0.133 0.000 1.339 76 H CB -1.342 28.525 29.762 0.175 0.000 1.651 76 H HN 0.013 nan 8.280 nan 0.000 0.622 77 V N -2.260 117.803 119.914 0.248 0.000 3.019 77 V HA 0.302 4.428 4.120 0.010 0.000 0.317 77 V C 0.410 176.630 176.094 0.210 0.000 1.094 77 V CA -1.303 61.169 62.300 0.286 0.000 1.000 77 V CB 2.740 34.658 31.823 0.159 0.000 1.060 77 V HN 0.072 nan 8.190 nan 0.000 0.443 78 D N 2.122 122.633 120.400 0.185 0.000 2.359 78 D HA 0.140 4.786 4.640 0.010 0.000 0.250 78 D C 1.420 177.798 176.300 0.131 0.000 1.264 78 D CA 0.689 54.790 54.000 0.169 0.000 0.911 78 D CB 1.247 42.122 40.800 0.125 0.000 1.056 78 D HN 0.972 nan 8.370 nan 0.000 0.499 79 T N 0.952 115.586 114.554 0.133 0.000 3.118 79 T HA -0.079 4.276 4.350 0.010 0.000 0.260 79 T C 1.553 176.087 174.700 -0.276 0.000 1.139 79 T CA 0.560 62.652 62.100 -0.013 0.000 1.085 79 T CB -0.356 68.520 68.868 0.013 0.000 0.934 79 T HN 0.354 nan 8.240 nan 0.000 0.518 80 Y N 1.277 121.523 120.300 -0.091 0.000 2.365 80 Y HA 0.414 4.970 4.550 0.010 0.000 0.293 80 Y C 2.901 178.687 175.900 -0.190 0.000 1.119 80 Y CA 0.468 58.465 58.100 -0.171 0.000 1.203 80 Y CB -0.373 38.031 38.460 -0.094 0.000 1.026 80 Y HN 0.333 nan 8.280 nan 0.000 0.549 81 A N 0.106 122.938 122.820 0.020 0.000 1.929 81 A HA -0.079 4.246 4.320 0.010 0.000 0.216 81 A C 2.053 179.569 177.584 -0.113 0.000 1.176 81 A CA 1.077 53.095 52.037 -0.031 0.000 0.628 81 A CB -0.981 18.023 19.000 0.007 0.000 0.816 81 A HN 0.452 nan 8.150 nan 0.000 0.444 82 L N -0.529 120.616 121.223 -0.130 0.000 2.191 82 L HA -0.193 4.153 4.340 0.010 0.000 0.212 82 L C 2.529 179.150 176.870 -0.414 0.000 1.103 82 L CA 1.708 56.458 54.840 -0.151 0.000 0.769 82 L CB -0.426 41.624 42.059 -0.015 0.000 0.908 82 L HN 0.600 nan 8.230 nan 0.000 0.438 83 E N 0.481 120.203 120.200 -0.798 0.000 2.158 83 E HA -0.236 4.120 4.350 0.010 0.000 0.191 83 E C 2.014 178.303 176.600 -0.518 0.000 0.982 83 E CA 0.761 56.390 56.400 -1.285 0.000 0.823 83 E CB 0.204 28.987 29.700 -1.527 0.000 0.766 83 E HN 0.443 nan 8.360 nan 0.000 0.468 84 E N -0.106 119.902 120.200 -0.320 0.000 2.110 84 E HA -0.162 4.194 4.350 0.010 0.000 0.193 84 E C 1.994 178.536 176.600 -0.096 0.000 0.988 84 E CA 1.671 57.979 56.400 -0.153 0.000 0.804 84 E CB 0.205 29.849 29.700 -0.093 0.000 0.745 84 E HN 0.306 nan 8.360 nan 0.000 0.458 85 V N -2.250 117.609 119.914 -0.091 0.000 3.541 85 V HA 0.229 4.355 4.120 0.010 0.000 0.267 85 V C 2.059 178.155 176.094 0.003 0.000 1.213 85 V CA 0.791 63.071 62.300 -0.033 0.000 1.149 85 V CB -0.221 31.594 31.823 -0.015 0.000 0.822 85 V HN 0.251 nan 8.190 nan 0.000 0.462 86 A N 2.091 124.918 122.820 0.011 0.000 2.093 86 A HA -0.205 4.121 4.320 0.010 0.000 0.222 86 A C 2.361 179.993 177.584 0.081 0.000 1.162 86 A CA 2.450 54.548 52.037 0.102 0.000 0.655 86 A CB -0.808 18.326 19.000 0.223 0.000 0.805 86 A HN 0.922 nan 8.150 nan 0.000 0.461 87 S N -1.257 114.472 115.700 0.048 0.000 2.548 87 S HA 0.095 4.570 4.470 0.010 0.000 0.215 87 S C 1.094 175.712 174.600 0.031 0.000 0.976 87 S CA 0.508 58.733 58.200 0.042 0.000 0.908 87 S CB 0.149 63.367 63.200 0.030 0.000 0.781 87 S HN 0.606 nan 8.310 nan 0.000 0.519 88 E N 0.568 120.785 120.200 0.028 0.000 2.413 88 E HA 0.364 4.719 4.350 0.010 0.000 0.203 88 E C 0.103 176.718 176.600 0.025 0.000 0.957 88 E CA 0.178 56.591 56.400 0.022 0.000 0.950 88 E CB 1.063 30.771 29.700 0.015 0.000 0.957 88 E HN 0.364 nan 8.360 nan 0.000 0.497 89 V N 0.897 120.832 119.914 0.035 0.000 3.087 89 V HA 0.263 4.389 4.120 0.010 0.000 0.306 89 V C -1.370 174.754 176.094 0.050 0.000 1.187 89 V CA -0.929 61.393 62.300 0.036 0.000 0.999 89 V CB 2.501 34.344 31.823 0.033 0.000 1.049 89 V HN -0.138 nan 8.190 nan 0.000 0.431 90 K N 4.541 124.966 120.400 0.042 0.000 2.237 90 K HA 0.574 4.900 4.320 0.010 0.000 0.270 90 K C -0.989 175.644 176.600 0.055 0.000 1.015 90 K CA -0.195 56.120 56.287 0.046 0.000 0.949 90 K CB 1.153 33.670 32.500 0.029 0.000 0.976 90 K HN 0.538 nan 8.250 nan 0.000 0.472 91 I N 2.553 123.165 120.570 0.069 0.000 2.478 91 I HA 0.196 4.372 4.170 0.010 0.000 0.287 91 I C -0.624 175.525 176.117 0.053 0.000 1.042 91 I CA -0.521 60.827 61.300 0.081 0.000 1.067 91 I CB 1.842 39.936 38.000 0.156 0.000 1.233 91 I HN 0.402 nan 8.210 nan 0.000 0.431 92 E N 7.548 127.768 120.200 0.033 0.000 2.274 92 E HA 0.380 4.735 4.350 0.010 0.000 0.269 92 E C -2.639 173.972 176.600 0.019 0.000 0.891 92 E CA -1.616 54.793 56.400 0.014 0.000 0.784 92 E CB 2.909 32.601 29.700 -0.013 0.000 1.225 92 E HN 0.207 nan 8.360 nan 0.000 0.412 93 P HA -0.009 nan 4.420 nan 0.000 0.277 93 P C 0.152 177.453 177.300 0.003 0.000 1.276 93 P CA -0.357 62.752 63.100 0.015 0.000 0.788 93 P CB 0.401 32.083 31.700 -0.031 0.000 1.114 94 S N 0.352 116.041 115.700 -0.018 0.000 2.558 94 S HA -0.014 4.462 4.470 0.010 0.000 0.288 94 S C 1.584 176.112 174.600 -0.121 0.000 1.318 94 S CA -0.653 57.465 58.200 -0.136 0.000 1.056 94 S CB -0.339 62.711 63.200 -0.250 0.000 0.853 94 S HN 0.705 nan 8.310 nan 0.000 0.505 95 W N 2.328 123.613 121.300 -0.025 0.000 2.374 95 W HA -0.146 4.519 4.660 0.010 0.000 0.288 95 W C 1.234 177.714 176.519 -0.066 0.000 1.218 95 W CA 0.847 58.158 57.345 -0.055 0.000 1.245 95 W CB -1.195 28.224 29.460 -0.069 0.000 1.126 95 W HN 0.680 nan 8.180 nan 0.000 0.545 96 Q N 1.632 121.010 119.800 -0.704 0.000 2.084 96 Q HA -0.110 4.236 4.340 0.010 0.000 0.202 96 Q C 2.796 178.719 176.000 -0.128 0.000 0.978 96 Q CA 2.877 58.418 55.803 -0.437 0.000 0.844 96 Q CB -0.907 27.398 28.738 -0.721 0.000 0.898 96 Q HN 0.341 nan 8.270 nan 0.000 0.426 97 A N 0.790 123.544 122.820 -0.109 0.000 1.851 97 A HA -0.220 4.106 4.320 0.010 0.000 0.216 97 A C 2.119 179.657 177.584 -0.075 0.000 1.195 97 A CA 1.662 53.702 52.037 0.005 0.000 0.622 97 A CB -0.874 18.160 19.000 0.056 0.000 0.831 97 A HN 0.365 nan 8.150 nan 0.000 0.444 98 I N -1.155 119.376 120.570 -0.065 0.000 2.226 98 I HA -0.266 3.910 4.170 0.010 0.000 0.245 98 I C 2.725 178.834 176.117 -0.013 0.000 1.100 98 I CA 1.729 62.983 61.300 -0.077 0.000 1.374 98 I CB -0.427 37.548 38.000 -0.041 0.000 1.057 98 I HN 0.376 nan 8.210 nan 0.000 0.413 99 R N 0.644 121.176 120.500 0.052 0.000 2.103 99 R HA -0.185 4.161 4.340 0.010 0.000 0.242 99 R C 2.254 178.593 176.300 0.064 0.000 1.142 99 R CA 2.277 58.424 56.100 0.080 0.000 0.960 99 R CB -0.282 30.083 30.300 0.108 0.000 0.858 99 R HN 0.314 nan 8.270 nan 0.000 0.439 100 T N 0.955 115.530 114.554 0.035 0.000 2.812 100 T HA -0.030 4.326 4.350 0.010 0.000 0.264 100 T C 1.841 176.561 174.700 0.034 0.000 1.042 100 T CA 1.329 63.457 62.100 0.046 0.000 1.140 100 T CB -0.084 68.813 68.868 0.049 0.000 0.870 100 T HN 0.201 nan 8.240 nan 0.000 0.445 101 I N 2.051 122.593 120.570 -0.048 0.000 2.286 101 I HA -0.257 3.919 4.170 0.010 0.000 0.248 101 I C 2.847 178.939 176.117 -0.042 0.000 1.115 101 I CA 1.428 62.661 61.300 -0.112 0.000 1.392 101 I CB -0.620 37.202 38.000 -0.296 0.000 1.065 101 I HN 0.426 nan 8.210 nan 0.000 0.418 102 Q N 0.861 120.653 119.800 -0.013 0.000 2.364 102 Q HA -0.155 4.190 4.340 0.010 0.000 0.209 102 Q C 0.828 176.906 176.000 0.131 0.000 0.977 102 Q CA 1.064 56.903 55.803 0.059 0.000 0.885 102 Q CB -0.272 28.517 28.738 0.086 0.000 0.941 102 Q HN 0.371 nan 8.270 nan 0.000 0.464 103 N N 0.844 119.602 118.700 0.096 0.000 2.564 103 N HA 0.093 4.839 4.740 0.010 0.000 0.248 103 N C -0.039 175.496 175.510 0.042 0.000 0.986 103 N CA -0.267 52.844 53.050 0.101 0.000 0.921 103 N CB 1.055 39.611 38.487 0.114 0.000 1.136 103 N HN 0.161 nan 8.380 nan 0.000 0.509 104 K N 2.135 122.550 120.400 0.025 0.000 2.152 104 K HA -0.160 4.165 4.320 0.010 0.000 0.206 104 K C 1.353 177.763 176.600 -0.316 0.000 1.048 104 K CA 1.103 57.350 56.287 -0.067 0.000 0.933 104 K CB -0.093 32.446 32.500 0.064 0.000 0.721 104 K HN 0.455 nan 8.250 nan 0.000 0.447 105 F N 3.154 122.747 119.950 -0.595 0.000 2.128 105 F HA -0.077 4.456 4.527 0.009 0.000 0.295 105 F C 1.656 177.275 175.800 -0.301 0.000 1.100 105 F CA 1.244 58.795 58.000 -0.748 0.000 1.260 105 F CB -0.229 38.391 39.000 -0.632 0.000 1.009 105 F HN -0.053 nan 8.300 nan 0.000 0.476 106 N N 0.558 119.169 118.700 -0.149 0.000 2.166 106 N HA -0.208 4.538 4.740 0.010 0.000 0.186 106 N C 1.879 177.359 175.510 -0.051 0.000 1.019 106 N CA 1.371 54.363 53.050 -0.096 0.000 0.856 106 N CB -0.751 37.766 38.487 0.050 0.000 0.993 106 N HN 0.541 nan 8.380 nan 0.000 0.426 107 Q N 1.043 120.831 119.800 -0.020 0.000 2.030 107 Q HA -0.121 4.225 4.340 0.010 0.000 0.204 107 Q C 1.448 177.503 176.000 0.091 0.000 0.986 107 Q CA 1.425 57.282 55.803 0.091 0.000 0.843 107 Q CB 0.102 28.866 28.738 0.044 0.000 0.904 107 Q HN 0.295 nan 8.270 nan 0.000 0.420 108 K N -0.072 120.301 120.400 -0.045 0.000 2.062 108 K HA -0.100 4.226 4.320 0.010 0.000 0.205 108 K C 2.014 178.591 176.600 -0.038 0.000 1.051 108 K CA 0.965 57.246 56.287 -0.011 0.000 0.941 108 K CB -0.009 32.480 32.500 -0.018 0.000 0.719 108 K HN 0.225 nan 8.250 nan 0.000 0.440 109 E N 0.483 120.550 120.200 -0.221 0.000 2.209 109 E HA -0.211 4.144 4.350 0.010 0.000 0.196 109 E C 1.918 178.497 176.600 -0.034 0.000 0.993 109 E CA 1.225 57.517 56.400 -0.181 0.000 0.819 109 E CB -0.202 29.279 29.700 -0.366 0.000 0.745 109 E HN 0.437 nan 8.360 nan 0.000 0.477 110 H N 0.451 119.481 119.070 -0.067 0.000 2.395 110 H HA 0.037 4.599 4.556 0.009 0.000 0.299 110 H C 2.098 177.421 175.328 -0.008 0.000 1.070 110 H CA 1.157 57.185 56.048 -0.033 0.000 1.356 110 H CB -0.143 29.580 29.762 -0.064 0.000 1.401 110 H HN 0.032 nan 8.280 nan 0.000 0.524 111 L N -0.107 121.078 121.223 -0.063 0.000 2.201 111 L HA -0.083 4.263 4.340 0.010 0.000 0.212 111 L C 2.641 179.495 176.870 -0.028 0.000 1.105 111 L CA 0.781 55.559 54.840 -0.103 0.000 0.775 111 L CB -0.338 41.731 42.059 0.017 0.000 0.913 111 L HN 0.296 nan 8.230 nan 0.000 0.440 112 R N 0.912 121.401 120.500 -0.019 0.000 2.103 112 R HA -0.203 4.143 4.340 0.010 0.000 0.242 112 R C 2.273 178.549 176.300 -0.040 0.000 1.142 112 R CA 1.754 57.842 56.100 -0.020 0.000 0.960 112 R CB -0.310 29.974 30.300 -0.027 0.000 0.858 112 R HN 0.478 nan 8.270 nan 0.000 0.439 113 K N -0.422 119.939 120.400 -0.065 0.000 2.217 113 K HA -0.133 4.193 4.320 0.010 0.000 0.202 113 K C 1.106 177.589 176.600 -0.195 0.000 1.051 113 K CA 1.342 57.546 56.287 -0.139 0.000 0.952 113 K CB -0.214 32.164 32.500 -0.203 0.000 0.736 113 K HN 0.287 nan 8.250 nan 0.000 0.453 114 Y N 1.757 121.911 120.300 -0.244 0.000 2.477 114 Y HA 0.143 4.699 4.550 0.010 0.000 0.303 114 Y C 1.185 177.001 175.900 -0.139 0.000 1.202 114 Y CA 0.503 58.475 58.100 -0.213 0.000 1.282 114 Y CB -0.080 38.209 38.460 -0.285 0.000 1.071 114 Y HN 0.405 nan 8.280 nan 0.000 0.510 115 G N 0.864 109.657 108.800 -0.012 0.000 2.249 115 G HA2 -0.277 3.689 3.960 0.010 0.000 0.273 115 G HA3 -0.277 3.689 3.960 0.010 0.000 0.273 115 G C -0.087 174.815 174.900 0.003 0.000 1.036 115 G CA -0.138 44.953 45.100 -0.016 0.000 0.824 115 G HN 0.185 nan 8.290 nan 0.000 0.504 116 I N 1.484 122.062 120.570 0.014 0.000 2.395 116 I HA 0.274 4.450 4.170 0.010 0.000 0.289 116 I C -1.475 174.654 176.117 0.020 0.000 1.023 116 I CA -2.935 58.373 61.300 0.014 0.000 1.350 116 I CB 0.660 38.669 38.000 0.013 0.000 1.409 116 I HN -0.027 nan 8.210 nan 0.000 0.507 117 P HA 0.347 nan 4.420 nan 0.000 0.276 117 P C -0.683 176.652 177.300 0.059 0.000 1.235 117 P CA -0.209 62.914 63.100 0.039 0.000 0.772 117 P CB 1.019 32.745 31.700 0.042 0.000 0.871 118 M N 0.495 120.141 119.600 0.077 0.000 3.008 118 M HA 0.764 5.250 4.480 0.010 0.000 0.271 118 M C -1.292 175.088 176.300 0.133 0.000 1.265 118 M CA -1.335 54.037 55.300 0.120 0.000 0.817 118 M CB 1.520 34.196 32.600 0.126 0.000 1.638 118 M HN 0.180 nan 8.290 nan 0.000 0.479 119 A N 0.718 123.651 122.820 0.187 0.000 2.332 119 A HA 0.427 4.753 4.320 0.010 0.000 0.258 119 A C -0.243 177.414 177.584 0.122 0.000 1.087 119 A CA -0.204 51.927 52.037 0.157 0.000 0.802 119 A CB 0.335 19.437 19.000 0.170 0.000 1.042 119 A HN 0.840 nan 8.150 nan 0.000 0.489 120 E N 0.475 120.717 120.200 0.069 0.000 2.366 120 E HA 0.373 4.729 4.350 0.010 0.000 0.266 120 E C -0.230 176.430 176.600 0.100 0.000 1.051 120 E CA -0.072 56.321 56.400 -0.011 0.000 0.884 120 E CB 0.342 30.054 29.700 0.020 0.000 1.006 120 E HN 0.867 nan 8.360 nan 0.000 0.417 121 H N 1.334 120.516 119.070 0.187 0.000 2.960 121 H HA 0.599 5.160 4.556 0.009 0.000 0.323 121 H C -0.926 174.569 175.328 0.280 0.000 1.326 121 H CA -1.308 54.899 56.048 0.264 0.000 1.124 121 H CB 1.186 31.224 29.762 0.459 0.000 1.853 121 H HN 0.343 nan 8.280 nan 0.000 0.536 122 R N 1.116 121.937 120.500 0.536 0.000 2.535 122 R HA 0.184 4.530 4.340 0.010 0.000 0.274 122 R C -0.829 175.621 176.300 0.250 0.000 1.090 122 R CA -0.738 55.589 56.100 0.379 0.000 0.930 122 R CB 2.954 33.370 30.300 0.193 0.000 1.223 122 R HN 0.789 nan 8.270 nan 0.000 0.441 123 E N 2.176 122.396 120.200 0.032 0.000 2.390 123 E HA 0.197 4.553 4.350 0.010 0.000 0.261 123 E C -0.797 175.719 176.600 -0.140 0.000 1.076 123 E CA -0.430 55.728 56.400 -0.404 0.000 0.905 123 E CB 0.823 30.003 29.700 -0.866 0.000 0.984 123 E HN 0.252 nan 8.360 nan 0.000 0.427 124 L N 4.468 125.619 121.223 -0.119 0.000 2.298 124 L HA 0.135 4.481 4.340 0.010 0.000 0.284 124 L C 0.880 177.707 176.870 -0.071 0.000 1.013 124 L CA -0.244 54.564 54.840 -0.053 0.000 0.824 124 L CB 1.686 43.732 42.059 -0.021 0.000 1.221 124 L HN 0.559 nan 8.230 nan 0.000 0.418 125 V N -0.384 119.500 119.914 -0.050 0.000 3.235 125 V HA 0.263 4.389 4.120 0.010 0.000 0.259 125 V C 0.497 176.579 176.094 -0.020 0.000 1.133 125 V CA 0.735 63.013 62.300 -0.037 0.000 1.128 125 V CB -0.270 31.540 31.823 -0.022 0.000 0.757 125 V HN 0.783 nan 8.190 nan 0.000 0.469 126 E N 0.397 120.588 120.200 -0.015 0.000 2.366 126 E HA 0.451 4.807 4.350 0.010 0.000 0.278 126 E C -1.429 175.165 176.600 -0.010 0.000 0.923 126 E CA -0.637 55.758 56.400 -0.009 0.000 0.761 126 E CB 1.470 31.168 29.700 -0.003 0.000 1.231 126 E HN 0.135 nan 8.360 nan 0.000 0.443 127 N N 1.599 120.292 118.700 -0.011 0.000 3.228 127 N HA 0.133 4.879 4.740 0.010 0.000 0.289 127 N C -1.386 174.115 175.510 -0.015 0.000 1.419 127 N CA -0.126 52.915 53.050 -0.015 0.000 1.088 127 N CB 0.820 39.296 38.487 -0.018 0.000 1.357 127 N HN 0.418 nan 8.380 nan 0.000 0.504 128 T N -2.651 111.898 114.554 -0.007 0.000 2.829 128 T HA 0.411 4.766 4.350 0.010 0.000 0.280 128 T C -1.809 172.892 174.700 0.002 0.000 0.999 128 T CA -2.031 60.066 62.100 -0.004 0.000 0.983 128 T CB 2.680 71.548 68.868 0.000 0.000 0.968 128 T HN -0.088 nan 8.240 nan 0.000 0.446 129 P HA -0.144 nan 4.420 nan 0.000 0.217 129 P C 1.599 178.912 177.300 0.023 0.000 1.148 129 P CA 1.381 64.487 63.100 0.010 0.000 0.828 129 P CB -0.201 31.501 31.700 0.003 0.000 0.783 130 A N 0.599 123.429 122.820 0.017 0.000 1.865 130 A HA -0.228 4.097 4.320 0.010 0.000 0.217 130 A C 2.429 180.029 177.584 0.027 0.000 1.191 130 A CA 1.800 53.849 52.037 0.021 0.000 0.623 130 A CB -1.417 17.592 19.000 0.015 0.000 0.826 130 A HN 0.149 nan 8.150 nan 0.000 0.444 131 E N -0.825 119.387 120.200 0.021 0.000 2.028 131 E HA -0.179 4.176 4.350 0.010 0.000 0.191 131 E C 1.980 178.600 176.600 0.034 0.000 0.988 131 E CA 1.235 57.649 56.400 0.024 0.000 0.799 131 E CB -0.217 29.492 29.700 0.015 0.000 0.755 131 E HN 0.413 nan 8.360 nan 0.000 0.447 132 L N 1.181 122.424 121.223 0.034 0.000 2.089 132 L HA -0.222 4.124 4.340 0.010 0.000 0.213 132 L C 2.164 179.083 176.870 0.083 0.000 1.079 132 L CA 2.329 57.199 54.840 0.051 0.000 0.758 132 L CB -0.912 41.176 42.059 0.047 0.000 0.891 132 L HN 0.114 nan 8.230 nan 0.000 0.433 133 A N -0.699 122.177 122.820 0.092 0.000 1.902 133 A HA -0.250 4.076 4.320 0.010 0.000 0.217 133 A C 2.456 180.103 177.584 0.104 0.000 1.181 133 A CA 1.859 53.975 52.037 0.131 0.000 0.623 133 A CB -0.655 18.406 19.000 0.101 0.000 0.818 133 A HN 0.527 nan 8.150 nan 0.000 0.443 134 K N -0.031 120.408 120.400 0.066 0.000 2.211 134 K HA -0.067 4.259 4.320 0.010 0.000 0.203 134 K C 1.704 178.327 176.600 0.039 0.000 1.050 134 K CA 1.463 57.781 56.287 0.051 0.000 0.945 134 K CB -0.195 32.330 32.500 0.041 0.000 0.732 134 K HN 0.279 nan 8.250 nan 0.000 0.451 135 V N 0.761 120.696 119.914 0.035 0.000 2.323 135 V HA -0.129 3.997 4.120 0.010 0.000 0.244 135 V C 2.501 178.567 176.094 -0.047 0.000 1.041 135 V CA 1.973 64.281 62.300 0.013 0.000 1.025 135 V CB -0.866 30.971 31.823 0.024 0.000 0.656 135 V HN 0.566 nan 8.190 nan 0.000 0.451 136 G N -0.148 108.621 108.800 -0.053 0.000 2.505 136 G HA2 -0.359 3.607 3.960 0.010 0.000 0.220 136 G HA3 -0.359 3.607 3.960 0.010 0.000 0.220 136 G C 1.456 176.232 174.900 -0.206 0.000 1.145 136 G CA 1.215 46.140 45.100 -0.290 0.000 0.761 136 G HN 0.551 nan 8.290 nan 0.000 0.571 137 E N -0.336 119.870 120.200 0.009 0.000 2.472 137 E HA 0.012 4.368 4.350 0.010 0.000 0.200 137 E C 2.304 178.909 176.600 0.008 0.000 1.046 137 E CA 0.774 57.198 56.400 0.040 0.000 0.871 137 E CB -0.025 29.715 29.700 0.066 0.000 0.806 137 E HN 0.618 nan 8.360 nan 0.000 0.533 138 Q N -1.308 118.482 119.800 -0.018 0.000 2.390 138 Q HA 0.188 4.534 4.340 0.010 0.000 0.216 138 Q C 1.085 177.079 176.000 -0.009 0.000 0.916 138 Q CA 0.450 56.252 55.803 -0.001 0.000 0.911 138 Q CB 0.510 29.258 28.738 0.016 0.000 1.035 138 Q HN 0.300 nan 8.270 nan 0.000 0.541 139 L N -1.187 120.008 121.223 -0.046 0.000 2.766 139 L HA 0.484 4.830 4.340 0.010 0.000 0.242 139 L C 0.757 177.589 176.870 -0.062 0.000 1.136 139 L CA -0.021 54.802 54.840 -0.028 0.000 0.933 139 L CB 0.664 42.726 42.059 0.006 0.000 1.241 139 L HN 0.128 nan 8.230 nan 0.000 0.522 140 G N -0.254 108.451 108.800 -0.158 0.000 2.860 140 G HA2 -0.268 3.697 3.960 0.010 0.000 0.553 140 G HA3 -0.268 3.697 3.960 0.010 0.000 0.553 140 G C -0.979 173.707 174.900 -0.357 0.000 1.439 140 G CA -0.596 44.397 45.100 -0.178 0.000 0.879 140 G HN 0.049 nan 8.290 nan 0.000 0.545 141 Y N 0.767 121.091 120.300 0.040 0.000 2.420 141 Y HA 0.639 5.195 4.550 0.009 0.000 0.334 141 Y C -0.969 174.907 175.900 -0.039 0.000 1.094 141 Y CA -1.241 56.857 58.100 -0.003 0.000 1.126 141 Y CB 1.607 40.055 38.460 -0.020 0.000 1.217 141 Y HN 0.654 nan 8.280 nan 0.000 0.462 142 P HA 0.508 nan 4.420 nan 0.000 0.280 142 P C -1.653 175.650 177.300 0.005 0.000 1.272 142 P CA -0.582 62.479 63.100 -0.064 0.000 0.819 142 P CB 1.387 32.795 31.700 -0.486 0.000 1.122 143 L N -2.023 119.274 121.223 0.123 0.000 2.393 143 L HA 0.743 5.089 4.340 0.010 0.000 0.260 143 L C -0.328 176.749 176.870 0.345 0.000 1.002 143 L CA -1.371 53.617 54.840 0.248 0.000 0.818 143 L CB 1.023 43.105 42.059 0.040 0.000 1.369 143 L HN 0.153 nan 8.230 nan 0.000 0.412 144 M N 2.765 122.555 119.600 0.316 0.000 2.063 144 M HA 0.441 4.926 4.480 0.010 0.000 0.348 144 M C -1.093 175.236 176.300 0.048 0.000 1.180 144 M CA -0.513 54.912 55.300 0.209 0.000 1.059 144 M CB 0.508 33.145 32.600 0.060 0.000 1.544 144 M HN 0.677 nan 8.290 nan 0.000 0.447 145 L N 6.578 127.864 121.223 0.105 0.000 2.319 145 L HA 0.435 4.780 4.340 0.010 0.000 0.280 145 L C -0.922 175.933 176.870 -0.025 0.000 1.099 145 L CA 0.134 54.993 54.840 0.032 0.000 0.828 145 L CB 0.218 42.354 42.059 0.128 0.000 1.150 145 L HN 0.742 nan 8.230 nan 0.000 0.442 146 K N 3.034 123.320 120.400 -0.190 0.000 2.464 146 K HA 0.411 4.737 4.320 0.010 0.000 0.253 146 K C -0.727 175.878 176.600 0.009 0.000 0.933 146 K CA -0.715 55.482 56.287 -0.149 0.000 0.801 146 K CB 2.007 34.307 32.500 -0.333 0.000 1.271 146 K HN 0.463 nan 8.250 nan 0.000 0.430 147 S N 1.943 117.710 115.700 0.112 0.000 2.499 147 S HA 0.102 4.578 4.470 0.010 0.000 0.275 147 S C 0.726 175.492 174.600 0.277 0.000 1.257 147 S CA -0.855 57.441 58.200 0.160 0.000 1.050 147 S CB 0.944 64.202 63.200 0.098 0.000 0.937 147 S HN 0.527 nan 8.310 nan 0.000 0.490 148 K N 1.121 121.700 120.400 0.298 0.000 2.283 148 K HA -0.015 4.311 4.320 0.010 0.000 0.202 148 K C 0.663 177.372 176.600 0.182 0.000 1.048 148 K CA 0.762 57.191 56.287 0.237 0.000 0.948 148 K CB -0.054 32.529 32.500 0.139 0.000 0.742 148 K HN 0.421 nan 8.250 nan 0.000 0.458 149 T N 0.354 115.000 114.554 0.153 0.000 2.908 149 T HA 0.312 4.668 4.350 0.010 0.000 0.290 149 T C -0.233 174.499 174.700 0.054 0.000 1.034 149 T CA -0.620 61.555 62.100 0.125 0.000 1.010 149 T CB 1.021 69.949 68.868 0.100 0.000 1.068 149 T HN 0.071 nan 8.240 nan 0.000 0.481 150 M N 1.143 120.692 119.600 -0.085 0.000 2.503 150 M HA -0.166 4.319 4.480 0.010 0.000 0.199 150 M C 0.222 176.418 176.300 -0.173 0.000 0.466 150 M CA 0.429 55.475 55.300 -0.424 0.000 0.510 150 M CB -1.889 30.616 32.600 -0.158 0.000 1.858 150 M HN 0.664 nan 8.290 nan 0.000 0.799 151 A N 0.309 123.153 122.820 0.041 0.000 2.322 151 A HA 0.708 5.034 4.320 0.010 0.000 0.269 151 A C -0.282 177.537 177.584 0.391 0.000 1.094 151 A CA 0.328 52.472 52.037 0.180 0.000 0.807 151 A CB 0.449 19.565 19.000 0.193 0.000 1.047 151 A HN 1.240 nan 8.150 nan 0.000 0.487 152 Y N -2.542 117.819 120.300 0.102 0.000 2.661 152 Y HA 0.392 4.948 4.550 0.009 0.000 0.339 152 Y C -0.600 175.339 175.900 0.065 0.000 1.186 152 Y CA -1.342 56.816 58.100 0.097 0.000 1.137 152 Y CB 0.051 38.577 38.460 0.109 0.000 1.354 152 Y HN 0.675 nan 8.280 nan 0.000 0.469 153 D N 2.136 122.559 120.400 0.037 0.000 2.739 153 D HA -0.159 4.487 4.640 0.010 0.000 0.230 153 D C 1.486 177.711 176.300 -0.124 0.000 1.167 153 D CA 2.692 56.675 54.000 -0.028 0.000 0.640 153 D CB -1.218 39.596 40.800 0.024 0.000 1.045 153 D HN 1.863 nan 8.370 nan 0.000 0.421 154 G N -0.358 108.385 108.800 -0.096 0.000 2.200 154 G HA2 -0.473 3.493 3.960 0.010 0.000 0.267 154 G HA3 -0.473 3.493 3.960 0.010 0.000 0.267 154 G C 1.167 175.993 174.900 -0.123 0.000 0.993 154 G CA 0.880 45.940 45.100 -0.066 0.000 0.701 154 G HN 0.449 nan 8.290 nan 0.000 0.524 155 R N 0.180 120.494 120.500 -0.308 0.000 2.357 155 R HA 0.235 4.581 4.340 0.010 0.000 0.202 155 R C 2.278 178.478 176.300 -0.168 0.000 1.047 155 R CA 1.253 57.165 56.100 -0.314 0.000 1.034 155 R CB -0.184 29.695 30.300 -0.702 0.000 0.875 155 R HN 0.509 nan 8.270 nan 0.000 0.473 156 G N -1.482 107.253 108.800 -0.109 0.000 3.839 156 G HA2 0.092 4.058 3.960 0.010 0.000 0.286 156 G HA3 0.092 4.058 3.960 0.010 0.000 0.286 156 G C -0.581 174.342 174.900 0.038 0.000 1.005 156 G CA -0.414 44.676 45.100 -0.016 0.000 0.824 156 G HN 0.086 nan 8.290 nan 0.000 0.489 157 N N 0.287 119.018 118.700 0.052 0.000 2.292 157 N HA 0.657 5.402 4.740 0.010 0.000 0.303 157 N C -1.937 173.688 175.510 0.191 0.000 1.140 157 N CA -0.588 52.518 53.050 0.094 0.000 0.788 157 N CB 2.305 40.829 38.487 0.061 0.000 1.361 157 N HN 0.025 nan 8.380 nan 0.000 0.489 158 F N 0.247 120.217 119.950 0.032 0.000 2.574 158 F HA 0.347 4.880 4.527 0.010 0.000 0.313 158 F C -0.068 175.792 175.800 0.100 0.000 1.130 158 F CA -0.902 57.130 58.000 0.053 0.000 0.936 158 F CB 1.654 40.674 39.000 0.033 0.000 1.219 158 F HN 0.245 nan 8.300 nan 0.000 0.445 159 R N 5.040 125.469 120.500 -0.118 0.000 2.389 159 R HA 0.527 4.873 4.340 0.010 0.000 0.295 159 R C -1.715 174.595 176.300 0.018 0.000 1.075 159 R CA -0.135 55.988 56.100 0.037 0.000 1.005 159 R CB 0.961 31.217 30.300 -0.074 0.000 0.987 159 R HN 0.539 nan 8.270 nan 0.000 0.452 160 V N 6.583 126.601 119.914 0.174 0.000 2.275 160 V HA 0.090 4.216 4.120 0.010 0.000 0.272 160 V C 0.881 177.095 176.094 0.201 0.000 1.028 160 V CA -0.677 61.777 62.300 0.258 0.000 0.810 160 V CB 1.083 33.120 31.823 0.356 0.000 1.043 160 V HN 0.832 nan 8.190 nan 0.000 0.453 161 N N 2.755 121.484 118.700 0.048 0.000 2.149 161 N HA -0.079 4.666 4.740 0.010 0.000 0.188 161 N C 0.778 176.251 175.510 -0.063 0.000 1.019 161 N CA 1.446 54.472 53.050 -0.041 0.000 0.857 161 N CB 0.259 38.685 38.487 -0.100 0.000 0.997 161 N HN 0.836 nan 8.380 nan 0.000 0.426 162 S N -2.244 113.342 115.700 -0.190 0.000 2.683 162 S HA 0.043 4.518 4.470 0.010 0.000 0.264 162 S C 0.642 174.938 174.600 -0.507 0.000 1.066 162 S CA -0.252 57.470 58.200 -0.796 0.000 0.846 162 S CB 1.246 64.151 63.200 -0.491 0.000 1.114 162 S HN 0.156 nan 8.310 nan 0.000 0.476 163 Q N 0.942 120.373 119.800 -0.615 0.000 2.118 163 Q HA -0.260 4.086 4.340 0.010 0.000 0.211 163 Q C 0.868 176.808 176.000 -0.101 0.000 0.998 163 Q CA 2.874 58.545 55.803 -0.219 0.000 0.872 163 Q CB -0.853 27.792 28.738 -0.155 0.000 0.925 163 Q HN 0.696 nan 8.270 nan 0.000 0.414 164 D N 0.283 120.619 120.400 -0.107 0.000 2.265 164 D HA -0.128 4.518 4.640 0.010 0.000 0.208 164 D C 1.109 177.398 176.300 -0.017 0.000 0.977 164 D CA 1.349 55.317 54.000 -0.053 0.000 0.871 164 D CB -0.327 40.442 40.800 -0.052 0.000 0.925 164 D HN 0.450 nan 8.370 nan 0.000 0.485 165 D N -0.189 120.205 120.400 -0.010 0.000 2.183 165 D HA -0.018 4.628 4.640 0.010 0.000 0.203 165 D C 2.144 178.499 176.300 0.091 0.000 0.969 165 D CA 0.095 54.146 54.000 0.085 0.000 0.842 165 D CB -0.029 40.848 40.800 0.129 0.000 0.957 165 D HN 0.175 nan 8.370 nan 0.000 0.484 166 I N 1.248 121.847 120.570 0.049 0.000 2.132 166 I HA -0.333 3.843 4.170 0.010 0.000 0.238 166 I C -0.634 175.447 176.117 -0.061 0.000 1.012 166 I CA 1.693 63.004 61.300 0.018 0.000 1.288 166 I CB -1.528 36.489 38.000 0.028 0.000 0.997 166 I HN 0.105 nan 8.210 nan 0.000 0.402 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.453 178.673 177.300 -0.133 0.000 1.150 167 P CA 1.608 64.665 63.100 -0.072 0.000 0.843 167 P CB -0.062 31.613 31.700 -0.041 0.000 0.787 168 E N -0.473 119.643 120.200 -0.141 0.000 2.077 168 E HA -0.204 4.152 4.350 0.010 0.000 0.193 168 E C 1.946 178.172 176.600 -0.623 0.000 0.989 168 E CA 1.170 57.439 56.400 -0.218 0.000 0.800 168 E CB -0.531 29.153 29.700 -0.026 0.000 0.746 168 E HN 0.049 nan 8.360 nan 0.000 0.452 169 A N 1.113 123.427 122.820 -0.843 0.000 1.849 169 A HA -0.229 4.097 4.320 0.010 0.000 0.217 169 A C 2.215 179.441 177.584 -0.598 0.000 1.202 169 A CA 1.765 53.074 52.037 -1.214 0.000 0.629 169 A CB -1.045 17.695 19.000 -0.434 0.000 0.834 169 A HN 0.309 nan 8.150 nan 0.000 0.447 170 L N -0.834 120.205 121.223 -0.306 0.000 2.013 170 L HA -0.254 4.092 4.340 0.010 0.000 0.212 170 L C 2.711 179.483 176.870 -0.163 0.000 1.073 170 L CA 1.999 56.736 54.840 -0.172 0.000 0.753 170 L CB -0.589 41.406 42.059 -0.107 0.000 0.890 170 L HN 0.605 nan 8.230 nan 0.000 0.432 171 E N 0.527 120.620 120.200 -0.179 0.000 2.077 171 E HA -0.214 4.141 4.350 0.010 0.000 0.193 171 E C 2.091 178.613 176.600 -0.130 0.000 0.989 171 E CA 1.559 57.883 56.400 -0.127 0.000 0.800 171 E CB -0.165 29.476 29.700 -0.099 0.000 0.746 171 E HN 0.369 nan 8.360 nan 0.000 0.452 172 A N 0.389 123.081 122.820 -0.213 0.000 1.933 172 A HA -0.028 4.298 4.320 0.010 0.000 0.218 172 A C 1.792 179.333 177.584 -0.071 0.000 1.175 172 A CA 1.258 53.218 52.037 -0.128 0.000 0.628 172 A CB -0.285 18.625 19.000 -0.150 0.000 0.814 172 A HN 0.333 nan 8.150 nan 0.000 0.444 173 L N 0.583 121.744 121.223 -0.104 0.000 2.984 173 L HA 0.121 4.466 4.340 0.010 0.000 0.246 173 L C 0.360 177.205 176.870 -0.042 0.000 1.268 173 L CA -0.373 54.440 54.840 -0.047 0.000 1.054 173 L CB -0.288 41.748 42.059 -0.038 0.000 1.393 173 L HN 0.435 nan 8.230 nan 0.000 0.532 174 K N 0.489 120.860 120.400 -0.048 0.000 2.451 174 K HA -0.028 4.298 4.320 0.010 0.000 0.280 174 K C -0.532 176.056 176.600 -0.019 0.000 1.020 174 K CA 0.056 56.321 56.287 -0.037 0.000 1.008 174 K CB 0.622 33.099 32.500 -0.038 0.000 0.917 174 K HN 0.116 nan 8.250 nan 0.000 0.478 175 D N 1.626 122.016 120.400 -0.015 0.000 2.775 175 D HA -0.146 4.500 4.640 0.010 0.000 0.235 175 D C -0.748 175.552 176.300 0.000 0.000 1.120 175 D CA 0.876 54.871 54.000 -0.008 0.000 0.708 175 D CB -0.723 40.073 40.800 -0.006 0.000 1.084 175 D HN 0.698 nan 8.370 nan 0.000 0.434 176 R N -0.343 120.159 120.500 0.003 0.000 2.808 176 R HA 0.537 4.882 4.340 0.010 0.000 0.272 176 R C -2.666 173.646 176.300 0.020 0.000 0.995 176 R CA -1.581 54.529 56.100 0.016 0.000 0.917 176 R CB 2.359 32.671 30.300 0.020 0.000 1.217 176 R HN -0.177 nan 8.270 nan 0.000 0.471 177 P HA 0.306 nan 4.420 nan 0.000 0.286 177 P C -0.959 176.376 177.300 0.058 0.000 1.269 177 P CA -0.162 62.956 63.100 0.029 0.000 0.787 177 P CB 0.812 32.534 31.700 0.038 0.000 0.920 178 L N 3.653 124.902 121.223 0.043 0.000 2.309 178 L HA 0.658 5.004 4.340 0.010 0.000 0.261 178 L C -0.365 176.575 176.870 0.117 0.000 1.021 178 L CA -1.179 53.716 54.840 0.091 0.000 0.823 178 L CB 1.568 43.645 42.059 0.031 0.000 1.366 178 L HN 0.398 nan 8.230 nan 0.000 0.423 179 Y N -0.124 120.151 120.300 -0.041 0.000 2.615 179 Y HA 0.914 5.470 4.550 0.010 0.000 0.341 179 Y C -1.318 174.613 175.900 0.051 0.000 1.089 179 Y CA -1.556 56.518 58.100 -0.044 0.000 1.049 179 Y CB 1.708 40.136 38.460 -0.053 0.000 1.296 179 Y HN 0.605 nan 8.280 nan 0.000 0.470 180 A N 1.846 124.643 122.820 -0.038 0.000 2.374 180 A HA 0.677 5.002 4.320 0.010 0.000 0.305 180 A C -1.315 176.300 177.584 0.051 0.000 1.053 180 A CA -0.799 51.187 52.037 -0.087 0.000 0.726 180 A CB 1.228 20.235 19.000 0.012 0.000 1.229 180 A HN 0.788 nan 8.150 nan 0.000 0.431 181 E N 1.342 121.539 120.200 -0.004 0.000 2.207 181 E HA 0.302 4.658 4.350 0.010 0.000 0.270 181 E C -0.588 176.072 176.600 0.101 0.000 0.927 181 E CA -0.860 55.617 56.400 0.128 0.000 0.799 181 E CB 2.193 31.950 29.700 0.094 0.000 1.172 181 E HN 0.636 nan 8.360 nan 0.000 0.404 182 K N 1.978 122.445 120.400 0.112 0.000 2.319 182 K HA -0.005 4.321 4.320 0.010 0.000 0.265 182 K C -0.377 176.278 176.600 0.092 0.000 1.000 182 K CA -0.351 55.999 56.287 0.106 0.000 0.943 182 K CB 0.643 33.200 32.500 0.095 0.000 0.950 182 K HN 0.486 nan 8.250 nan 0.000 0.485 183 W N 2.238 123.478 121.300 -0.099 0.000 2.181 183 W HA 0.197 4.862 4.660 0.009 0.000 0.335 183 W C -0.831 175.511 176.519 -0.295 0.000 1.310 183 W CA -0.420 56.774 57.345 -0.253 0.000 1.226 183 W CB 0.679 29.895 29.460 -0.407 0.000 1.155 183 W HN 0.590 nan 8.180 nan 0.000 0.565 184 A N 6.611 128.841 122.820 -0.983 0.000 2.267 184 A HA 0.354 4.679 4.320 0.010 0.000 0.315 184 A C -1.660 175.487 177.584 -0.728 0.000 1.297 184 A CA -0.530 51.093 52.037 -0.690 0.000 0.865 184 A CB 0.131 18.470 19.000 -1.101 0.000 1.165 184 A HN 0.572 nan 8.150 nan 0.000 0.513 185 Y N 3.678 123.860 120.300 -0.197 0.000 2.636 185 Y HA 0.315 4.870 4.550 0.009 0.000 0.334 185 Y C 0.149 175.913 175.900 -0.227 0.000 1.286 185 Y CA -0.470 57.517 58.100 -0.187 0.000 1.688 185 Y CB -0.703 37.748 38.460 -0.015 0.000 1.662 185 Y HN 0.640 nan 8.280 nan 0.000 0.465 186 F N -0.368 119.522 119.950 -0.100 0.000 2.406 186 F HA 0.369 4.902 4.527 0.009 0.000 0.327 186 F C 0.990 176.825 175.800 0.059 0.000 1.153 186 F CA -1.660 56.334 58.000 -0.010 0.000 1.218 186 F CB 0.827 39.837 39.000 0.017 0.000 1.215 186 F HN 0.211 nan 8.300 nan 0.000 0.570 187 K N 1.108 121.639 120.400 0.219 0.000 2.367 187 K HA 0.361 4.686 4.320 0.010 0.000 0.194 187 K C -0.252 176.479 176.600 0.219 0.000 1.027 187 K CA 0.363 56.727 56.287 0.128 0.000 1.075 187 K CB 0.134 32.687 32.500 0.087 0.000 0.845 187 K HN 0.913 nan 8.250 nan 0.000 0.529 188 M N -0.884 118.945 119.600 0.382 0.000 2.755 188 M HA 0.314 4.800 4.480 0.010 0.000 0.276 188 M C -2.279 174.199 176.300 0.296 0.000 1.129 188 M CA -0.727 54.781 55.300 0.347 0.000 0.832 188 M CB 1.983 34.680 32.600 0.161 0.000 1.700 188 M HN -0.124 nan 8.290 nan 0.000 0.518 189 E N 2.244 122.522 120.200 0.130 0.000 2.191 189 E HA 0.815 5.171 4.350 0.010 0.000 0.274 189 E C -1.370 175.220 176.600 -0.016 0.000 0.948 189 E CA -0.884 55.484 56.400 -0.052 0.000 0.802 189 E CB 2.360 31.940 29.700 -0.199 0.000 1.137 189 E HN 0.600 nan 8.360 nan 0.000 0.397 190 L N 0.550 121.739 121.223 -0.057 0.000 2.350 190 L HA 0.900 5.246 4.340 0.010 0.000 0.260 190 L C -0.665 176.155 176.870 -0.084 0.000 1.015 190 L CA -1.142 53.674 54.840 -0.040 0.000 0.821 190 L CB 1.960 44.007 42.059 -0.021 0.000 1.370 190 L HN 0.580 nan 8.230 nan 0.000 0.416 191 A N 0.883 123.666 122.820 -0.062 0.000 2.572 191 A HA 0.892 5.217 4.320 0.010 0.000 0.295 191 A C -1.557 175.992 177.584 -0.059 0.000 1.072 191 A CA -0.552 51.424 52.037 -0.102 0.000 0.691 191 A CB 2.200 21.140 19.000 -0.101 0.000 1.291 191 A HN 0.353 nan 8.150 nan 0.000 0.404 192 V N 2.265 122.133 119.914 -0.077 0.000 2.709 192 V HA 0.444 4.570 4.120 0.010 0.000 0.308 192 V C -1.071 175.008 176.094 -0.025 0.000 1.062 192 V CA -0.571 61.723 62.300 -0.010 0.000 0.901 192 V CB 1.832 33.651 31.823 -0.006 0.000 1.003 192 V HN 0.743 nan 8.190 nan 0.000 0.425 193 I N 4.652 125.257 120.570 0.059 0.000 2.321 193 I HA 0.474 4.650 4.170 0.010 0.000 0.291 193 I C 0.024 176.245 176.117 0.173 0.000 0.998 193 I CA -0.401 60.925 61.300 0.045 0.000 1.227 193 I CB 1.595 39.575 38.000 -0.032 0.000 1.368 193 I HN 0.257 nan 8.210 nan 0.000 0.466 194 V N 7.241 127.229 119.914 0.123 0.000 2.667 194 V HA 0.567 4.693 4.120 0.010 0.000 0.308 194 V C -0.218 175.975 176.094 0.166 0.000 1.048 194 V CA -0.738 61.632 62.300 0.118 0.000 0.928 194 V CB 2.492 34.337 31.823 0.037 0.000 1.004 194 V HN 0.398 nan 8.190 nan 0.000 0.444 195 V N 3.672 123.655 119.914 0.115 0.000 2.444 195 V HA 0.480 4.605 4.120 0.010 0.000 0.294 195 V C -0.286 175.855 176.094 0.078 0.000 1.022 195 V CA -1.019 61.358 62.300 0.127 0.000 0.850 195 V CB 1.529 33.400 31.823 0.080 0.000 0.992 195 V HN 0.784 nan 8.190 nan 0.000 0.426 196 K N 3.175 123.647 120.400 0.120 0.000 2.240 196 K HA 0.674 5.000 4.320 0.010 0.000 0.271 196 K C 0.191 176.825 176.600 0.057 0.000 1.018 196 K CA -0.303 56.026 56.287 0.069 0.000 0.874 196 K CB 1.779 34.349 32.500 0.116 0.000 1.098 196 K HN 0.972 nan 8.250 nan 0.000 0.458 197 T N -1.395 113.172 114.554 0.021 0.000 2.807 197 T HA 0.239 4.595 4.350 0.010 0.000 0.277 197 T C 0.947 175.647 174.700 -0.000 0.000 1.006 197 T CA -0.924 61.180 62.100 0.006 0.000 1.006 197 T CB 1.074 69.938 68.868 -0.006 0.000 1.274 197 T HN 0.570 nan 8.240 nan 0.000 0.569 198 K N -0.117 120.279 120.400 -0.006 0.000 2.362 198 K HA 0.023 4.349 4.320 0.010 0.000 0.200 198 K C -0.147 176.447 176.600 -0.011 0.000 1.046 198 K CA 1.546 57.829 56.287 -0.007 0.000 0.952 198 K CB -0.384 32.111 32.500 -0.008 0.000 0.753 198 K HN 0.706 nan 8.250 nan 0.000 0.466 199 D N -1.103 119.288 120.400 -0.014 0.000 2.640 199 D HA 0.177 4.822 4.640 0.010 0.000 0.282 199 D C -0.667 175.621 176.300 -0.020 0.000 1.558 199 D CA -0.476 53.514 54.000 -0.017 0.000 0.820 199 D CB 0.430 41.219 40.800 -0.018 0.000 1.243 199 D HN 0.299 nan 8.370 nan 0.000 0.456 200 E N -0.526 119.662 120.200 -0.020 0.000 2.422 200 E HA 0.527 4.883 4.350 0.010 0.000 0.280 200 E C -1.910 174.676 176.600 -0.023 0.000 1.091 200 E CA -0.981 55.404 56.400 -0.024 0.000 0.849 200 E CB 2.175 31.858 29.700 -0.029 0.000 1.353 200 E HN -0.127 nan 8.360 nan 0.000 0.449 201 V N 2.918 122.814 119.914 -0.029 0.000 2.525 201 V HA 0.476 4.602 4.120 0.010 0.000 0.299 201 V C -0.628 175.443 176.094 -0.038 0.000 1.034 201 V CA -0.459 61.823 62.300 -0.030 0.000 0.863 201 V CB 1.159 32.960 31.823 -0.038 0.000 0.999 201 V HN 0.489 nan 8.190 nan 0.000 0.423 202 L N 3.722 124.920 121.223 -0.041 0.000 2.271 202 L HA 0.986 5.332 4.340 0.010 0.000 0.265 202 L C 0.016 176.848 176.870 -0.064 0.000 1.013 202 L CA -0.445 54.352 54.840 -0.072 0.000 0.820 202 L CB 2.367 44.362 42.059 -0.106 0.000 1.352 202 L HN 0.773 nan 8.230 nan 0.000 0.443 203 S N -1.846 113.788 115.700 -0.110 0.000 2.567 203 S HA 0.628 5.103 4.470 0.010 0.000 0.270 203 S C -1.536 172.986 174.600 -0.131 0.000 1.152 203 S CA -0.925 57.248 58.200 -0.045 0.000 0.835 203 S CB 0.769 63.973 63.200 0.007 0.000 1.115 203 S HN 0.339 nan 8.310 nan 0.000 0.459 204 Y N 0.621 120.936 120.300 0.025 0.000 2.458 204 Y HA 0.642 5.198 4.550 0.009 0.000 0.322 204 Y C -2.287 173.655 175.900 0.070 0.000 1.259 204 Y CA -2.034 56.104 58.100 0.063 0.000 1.302 204 Y CB 0.674 39.188 38.460 0.089 0.000 1.314 204 Y HN 0.451 nan 8.280 nan 0.000 0.509 205 P HA 0.101 nan 4.420 nan 0.000 0.272 205 P C -0.903 176.475 177.300 0.129 0.000 1.240 205 P CA -0.285 62.908 63.100 0.155 0.000 0.791 205 P CB 0.410 32.188 31.700 0.130 0.000 0.978 206 T N 0.588 115.181 114.554 0.065 0.000 2.884 206 T HA 0.379 4.735 4.350 0.010 0.000 0.298 206 T C 0.274 174.979 174.700 0.008 0.000 0.998 206 T CA -0.333 61.789 62.100 0.036 0.000 1.124 206 T CB 0.029 68.909 68.868 0.019 0.000 0.931 206 T HN 0.300 nan 8.240 nan 0.000 0.531 207 V N 0.573 120.484 119.914 -0.004 0.000 3.046 207 V HA 0.715 4.841 4.120 0.010 0.000 0.316 207 V C -0.402 175.695 176.094 0.006 0.000 1.104 207 V CA -1.318 60.961 62.300 -0.035 0.000 1.006 207 V CB 1.966 33.724 31.823 -0.110 0.000 1.058 207 V HN 0.901 nan 8.190 nan 0.000 0.440 208 E N 1.746 121.972 120.200 0.042 0.000 2.156 208 E HA 0.617 4.973 4.350 0.010 0.000 0.279 208 E C -0.362 176.311 176.600 0.123 0.000 0.965 208 E CA -0.381 56.065 56.400 0.076 0.000 0.789 208 E CB 1.539 31.292 29.700 0.087 0.000 1.098 208 E HN 1.075 nan 8.360 nan 0.000 0.397 209 T N 0.205 114.811 114.554 0.086 0.000 2.918 209 T HA 0.619 4.974 4.350 0.010 0.000 0.286 209 T C -0.501 174.267 174.700 0.113 0.000 1.026 209 T CA -0.832 61.319 62.100 0.084 0.000 1.031 209 T CB 1.596 70.481 68.868 0.029 0.000 1.046 209 T HN 0.188 nan 8.240 nan 0.000 0.479 210 V N 2.200 122.189 119.914 0.124 0.000 2.524 210 V HA 0.421 4.546 4.120 0.010 0.000 0.297 210 V C -0.918 175.241 176.094 0.108 0.000 1.035 210 V CA -0.866 61.519 62.300 0.142 0.000 0.867 210 V CB 1.494 33.431 31.823 0.189 0.000 1.004 210 V HN 0.872 nan 8.190 nan 0.000 0.426 211 Q N 2.374 122.241 119.800 0.112 0.000 2.214 211 Q HA 0.724 5.070 4.340 0.010 0.000 0.251 211 Q C -0.416 175.648 176.000 0.107 0.000 0.936 211 Q CA -0.286 55.574 55.803 0.095 0.000 0.894 211 Q CB 1.826 30.614 28.738 0.083 0.000 1.252 211 Q HN 0.811 nan 8.270 nan 0.000 0.448 212 E N 0.934 121.185 120.200 0.085 0.000 2.291 212 E HA 0.191 4.547 4.350 0.010 0.000 0.276 212 E C -1.183 175.456 176.600 0.064 0.000 0.896 212 E CA -0.322 56.125 56.400 0.078 0.000 0.774 212 E CB 0.754 30.496 29.700 0.070 0.000 1.227 212 E HN 0.565 nan 8.360 nan 0.000 0.413 213 D N 3.404 123.841 120.400 0.061 0.000 2.751 213 D HA -0.200 4.446 4.640 0.010 0.000 0.233 213 D C -0.205 176.122 176.300 0.045 0.000 1.149 213 D CA 1.461 55.489 54.000 0.046 0.000 0.682 213 D CB -1.216 39.605 40.800 0.035 0.000 1.068 213 D HN 0.555 nan 8.370 nan 0.000 0.429 214 S N -2.149 113.589 115.700 0.063 0.000 3.084 214 S HA -0.250 4.226 4.470 0.010 0.000 0.277 214 S C 0.515 175.141 174.600 0.042 0.000 1.295 214 S CA 1.124 59.359 58.200 0.058 0.000 1.170 214 S CB -0.844 62.380 63.200 0.040 0.000 1.412 214 S HN 0.591 nan 8.310 nan 0.000 0.669 215 I N 0.676 121.273 120.570 0.046 0.000 2.493 215 I HA 0.346 4.521 4.170 0.010 0.000 0.298 215 I C 1.094 177.237 176.117 0.043 0.000 0.998 215 I CA -0.896 60.429 61.300 0.043 0.000 1.137 215 I CB 1.475 39.505 38.000 0.050 0.000 1.310 215 I HN 0.326 nan 8.210 nan 0.000 0.445 216 C N 6.230 125.546 119.300 0.027 0.000 2.634 216 C HA 0.023 4.488 4.460 0.010 0.000 0.418 216 C C 1.540 176.549 174.990 0.032 0.000 1.373 216 C CA 0.325 59.354 59.018 0.018 0.000 1.756 216 C CB -0.384 27.341 27.740 -0.026 0.000 2.589 216 C HN 0.968 nan 8.230 nan 0.000 0.602 217 K N 3.063 123.488 120.400 0.043 0.000 2.273 217 K HA 0.353 4.679 4.320 0.010 0.000 0.206 217 K C -0.155 176.460 176.600 0.025 0.000 1.072 217 K CA 0.395 56.710 56.287 0.046 0.000 0.953 217 K CB 0.148 32.686 32.500 0.064 0.000 1.043 217 K HN 0.767 nan 8.250 nan 0.000 0.477 218 L N 0.874 122.111 121.223 0.023 0.000 2.350 218 L HA 0.464 4.810 4.340 0.010 0.000 0.260 218 L C -1.242 175.600 176.870 -0.048 0.000 1.015 218 L CA -1.210 53.600 54.840 -0.051 0.000 0.821 218 L CB 2.473 44.487 42.059 -0.075 0.000 1.370 218 L HN -0.247 nan 8.230 nan 0.000 0.416 219 V N 0.795 120.611 119.914 -0.163 0.000 2.577 219 V HA 0.433 4.559 4.120 0.010 0.000 0.303 219 V C -1.501 174.424 176.094 -0.281 0.000 1.042 219 V CA -0.642 61.593 62.300 -0.109 0.000 0.872 219 V CB 1.781 33.574 31.823 -0.050 0.000 0.998 219 V HN 0.410 nan 8.190 nan 0.000 0.423 220 Y N 2.700 122.955 120.300 -0.074 0.000 2.328 220 Y HA 0.779 5.334 4.550 0.008 0.000 0.337 220 Y C 0.353 176.146 175.900 -0.178 0.000 0.966 220 Y CA -0.664 57.381 58.100 -0.091 0.000 1.136 220 Y CB 2.076 40.508 38.460 -0.047 0.000 1.170 220 Y HN 0.721 nan 8.280 nan 0.000 0.470 221 A N 6.319 129.046 122.820 -0.154 0.000 2.353 221 A HA 0.720 5.046 4.320 0.010 0.000 0.299 221 A C -2.823 174.654 177.584 -0.179 0.000 1.089 221 A CA -1.884 49.951 52.037 -0.337 0.000 0.736 221 A CB 1.240 19.609 19.000 -1.051 0.000 1.195 221 A HN 0.395 nan 8.150 nan 0.000 0.447 222 P HA 0.343 nan 4.420 nan 0.000 0.277 222 P C 0.126 177.414 177.300 -0.020 0.000 1.276 222 P CA -0.157 62.904 63.100 -0.065 0.000 0.788 222 P CB 0.671 32.364 31.700 -0.013 0.000 1.114 223 A N 1.283 124.098 122.820 -0.009 0.000 2.488 223 A HA 0.133 4.458 4.320 0.010 0.000 0.249 223 A C 0.448 178.028 177.584 -0.006 0.000 1.083 223 A CA -0.140 51.901 52.037 0.007 0.000 0.768 223 A CB -0.543 18.460 19.000 0.006 0.000 1.017 223 A HN 0.369 nan 8.150 nan 0.000 0.496 224 R N 2.187 122.664 120.500 -0.038 0.000 2.340 224 R HA 0.353 4.698 4.340 0.010 0.000 0.300 224 R C -0.187 176.083 176.300 -0.050 0.000 1.069 224 R CA -0.021 56.046 56.100 -0.055 0.000 0.984 224 R CB 0.178 30.404 30.300 -0.123 0.000 1.003 224 R HN 0.910 nan 8.270 nan 0.000 0.459 225 N N -0.278 118.406 118.700 -0.027 0.000 2.771 225 N HA -0.156 4.590 4.740 0.010 0.000 0.249 225 N C -1.589 173.918 175.510 -0.006 0.000 1.069 225 N CA -0.006 53.034 53.050 -0.017 0.000 0.688 225 N CB -0.516 37.956 38.487 -0.024 0.000 0.928 225 N HN 0.180 nan 8.380 nan 0.000 0.551 226 V N 1.151 121.065 119.914 -0.001 0.000 2.525 226 V HA 0.384 4.510 4.120 0.010 0.000 0.299 226 V C 0.618 176.717 176.094 0.008 0.000 1.034 226 V CA -0.480 61.824 62.300 0.008 0.000 0.863 226 V CB 1.885 33.714 31.823 0.009 0.000 0.999 226 V HN 0.436 nan 8.190 nan 0.000 0.423 227 S N 2.959 118.665 115.700 0.010 0.000 2.611 227 S HA 0.045 4.520 4.470 0.010 0.000 0.252 227 S C 0.872 175.477 174.600 0.009 0.000 1.369 227 S CA 0.095 58.300 58.200 0.008 0.000 0.975 227 S CB 0.497 63.702 63.200 0.009 0.000 0.937 227 S HN 0.759 nan 8.310 nan 0.000 0.584 228 D N 0.476 120.880 120.400 0.008 0.000 2.234 228 D HA 0.023 4.669 4.640 0.010 0.000 0.205 228 D C 2.164 178.469 176.300 0.008 0.000 0.962 228 D CA 1.137 55.141 54.000 0.008 0.000 0.855 228 D CB -0.296 40.508 40.800 0.007 0.000 0.951 228 D HN 0.658 nan 8.370 nan 0.000 0.500 229 A N 1.203 124.027 122.820 0.008 0.000 1.858 229 A HA -0.159 4.167 4.320 0.010 0.000 0.216 229 A C 2.251 179.841 177.584 0.010 0.000 1.190 229 A CA 0.957 52.999 52.037 0.008 0.000 0.617 229 A CB -0.709 18.297 19.000 0.008 0.000 0.827 229 A HN 0.153 nan 8.150 nan 0.000 0.443 230 I N 0.492 121.070 120.570 0.013 0.000 2.226 230 I HA -0.289 3.887 4.170 0.010 0.000 0.245 230 I C 2.095 178.220 176.117 0.013 0.000 1.100 230 I CA 1.341 62.651 61.300 0.016 0.000 1.374 230 I CB -0.550 37.462 38.000 0.020 0.000 1.057 230 I HN 0.330 nan 8.210 nan 0.000 0.413 231 N N 0.499 119.206 118.700 0.012 0.000 2.166 231 N HA -0.224 4.522 4.740 0.010 0.000 0.186 231 N C 1.931 177.447 175.510 0.009 0.000 1.019 231 N CA 1.240 54.297 53.050 0.011 0.000 0.856 231 N CB -0.327 38.168 38.487 0.013 0.000 0.993 231 N HN 0.365 nan 8.380 nan 0.000 0.426 232 Q N 1.468 121.272 119.800 0.007 0.000 2.020 232 Q HA -0.022 4.324 4.340 0.010 0.000 0.202 232 Q C 1.946 177.947 176.000 0.002 0.000 0.982 232 Q CA 1.309 57.115 55.803 0.004 0.000 0.838 232 Q CB -0.236 28.503 28.738 0.003 0.000 0.899 232 Q HN 0.066 nan 8.270 nan 0.000 0.423 233 K N -0.260 120.142 120.400 0.004 0.000 2.113 233 K HA -0.137 4.189 4.320 0.010 0.000 0.208 233 K C 1.777 178.378 176.600 0.002 0.000 1.047 233 K CA 1.402 57.691 56.287 0.005 0.000 0.928 233 K CB -0.353 32.154 32.500 0.010 0.000 0.716 233 K HN 0.264 nan 8.250 nan 0.000 0.446 234 A N 0.901 123.722 122.820 0.002 0.000 1.897 234 A HA -0.146 4.180 4.320 0.010 0.000 0.215 234 A C 2.104 179.682 177.584 -0.010 0.000 1.181 234 A CA 1.046 53.081 52.037 -0.004 0.000 0.620 234 A CB -0.306 18.693 19.000 -0.002 0.000 0.821 234 A HN 0.287 nan 8.150 nan 0.000 0.443 235 Q N -0.067 119.731 119.800 -0.003 0.000 2.050 235 Q HA -0.200 4.146 4.340 0.010 0.000 0.202 235 Q C 1.906 177.899 176.000 -0.013 0.000 0.980 235 Q CA 1.891 57.692 55.803 -0.004 0.000 0.840 235 Q CB -0.374 28.364 28.738 0.000 0.000 0.898 235 Q HN 0.818 nan 8.270 nan 0.000 0.424 236 E N 0.293 120.486 120.200 -0.011 0.000 2.031 236 E HA -0.180 4.176 4.350 0.010 0.000 0.193 236 E C 1.978 178.566 176.600 -0.019 0.000 0.994 236 E CA 0.731 57.123 56.400 -0.015 0.000 0.800 236 E CB -0.163 29.531 29.700 -0.011 0.000 0.752 236 E HN 0.085 nan 8.360 nan 0.000 0.447 237 L N 1.470 122.684 121.223 -0.016 0.000 1.963 237 L HA -0.246 4.100 4.340 0.010 0.000 0.220 237 L C 2.230 179.082 176.870 -0.030 0.000 1.076 237 L CA 2.488 57.317 54.840 -0.019 0.000 0.772 237 L CB -1.334 40.716 42.059 -0.016 0.000 0.892 237 L HN 0.105 nan 8.230 nan 0.000 0.435 238 A N -0.365 122.433 122.820 -0.036 0.000 1.884 238 A HA -0.321 4.005 4.320 0.010 0.000 0.219 238 A C 2.478 180.028 177.584 -0.056 0.000 1.197 238 A CA 2.510 54.518 52.037 -0.048 0.000 0.637 238 A CB -0.769 18.205 19.000 -0.044 0.000 0.827 238 A HN 0.577 nan 8.150 nan 0.000 0.450 239 R N -0.896 119.576 120.500 -0.048 0.000 2.120 239 R HA -0.113 4.233 4.340 0.010 0.000 0.234 239 R C 2.359 178.617 176.300 -0.070 0.000 1.123 239 R CA 1.548 57.612 56.100 -0.060 0.000 0.975 239 R CB -0.202 30.072 30.300 -0.043 0.000 0.866 239 R HN 0.658 nan 8.270 nan 0.000 0.446 240 K N 0.235 120.604 120.400 -0.052 0.000 2.155 240 K HA -0.058 4.268 4.320 0.010 0.000 0.203 240 K C 1.891 178.447 176.600 -0.073 0.000 1.052 240 K CA 1.156 57.416 56.287 -0.046 0.000 0.948 240 K CB 0.036 32.522 32.500 -0.023 0.000 0.728 240 K HN 0.136 nan 8.250 nan 0.000 0.448 241 A N 0.671 123.452 122.820 -0.066 0.000 1.897 241 A HA -0.070 4.256 4.320 0.010 0.000 0.215 241 A C 2.175 179.730 177.584 -0.050 0.000 1.181 241 A CA 1.363 53.369 52.037 -0.051 0.000 0.620 241 A CB -0.557 18.444 19.000 0.001 0.000 0.821 241 A HN 0.137 nan 8.150 nan 0.000 0.443 242 V N 0.236 120.076 119.914 -0.125 0.000 2.255 242 V HA -0.298 3.828 4.120 0.010 0.000 0.247 242 V C 3.039 178.982 176.094 -0.252 0.000 1.051 242 V CA 2.015 64.132 62.300 -0.305 0.000 1.018 242 V CB -1.526 30.055 31.823 -0.404 0.000 0.641 242 V HN 0.598 nan 8.190 nan 0.000 0.445 243 A N 0.235 122.937 122.820 -0.196 0.000 2.042 243 A HA -0.175 4.151 4.320 0.010 0.000 0.222 243 A C 2.205 179.649 177.584 -0.234 0.000 1.167 243 A CA 2.060 54.002 52.037 -0.157 0.000 0.649 243 A CB -0.738 18.209 19.000 -0.089 0.000 0.809 243 A HN 0.706 nan 8.150 nan 0.000 0.457 244 A N -2.022 120.517 122.820 -0.467 0.000 2.255 244 A HA 0.438 4.764 4.320 0.010 0.000 0.206 244 A C 0.210 177.227 177.584 -0.944 0.000 1.193 244 A CA 0.153 51.568 52.037 -1.037 0.000 0.794 244 A CB -0.451 17.345 19.000 -2.008 0.000 0.794 244 A HN 0.365 nan 8.150 nan 0.000 0.481 245 F N -0.693 119.093 119.950 -0.275 0.000 2.588 245 F HA 0.442 4.975 4.527 0.010 0.000 0.314 245 F C -0.641 175.061 175.800 -0.163 0.000 1.069 245 F CA -1.239 56.631 58.000 -0.216 0.000 0.931 245 F CB 1.668 40.545 39.000 -0.204 0.000 1.260 245 F HN -0.044 nan 8.300 nan 0.000 0.465 246 D N 0.603 121.052 120.400 0.082 0.000 2.217 246 D HA 0.667 5.313 4.640 0.010 0.000 0.248 246 D C 0.204 176.551 176.300 0.079 0.000 1.008 246 D CA -0.028 53.987 54.000 0.025 0.000 0.914 246 D CB 1.746 42.517 40.800 -0.049 0.000 1.182 246 D HN 0.891 nan 8.370 nan 0.000 0.451 247 G N 0.266 109.107 108.800 0.068 0.000 2.362 247 G HA2 0.079 4.045 3.960 0.010 0.000 0.656 247 G HA3 0.079 4.045 3.960 0.010 0.000 0.656 247 G C -1.205 173.776 174.900 0.134 0.000 1.376 247 G CA -1.024 44.131 45.100 0.092 0.000 0.971 247 G HN 0.388 nan 8.290 nan 0.000 0.636 248 K N -0.489 119.969 120.400 0.096 0.000 2.258 248 K HA 0.879 5.205 4.320 0.010 0.000 0.236 248 K C 0.502 177.171 176.600 0.114 0.000 1.008 248 K CA 0.195 56.538 56.287 0.094 0.000 0.869 248 K CB 1.938 34.450 32.500 0.019 0.000 1.171 248 K HN 2.170 nan 8.250 nan 0.000 0.447 249 G N -0.616 108.258 108.800 0.125 0.000 2.354 249 G HA2 -0.034 3.931 3.960 0.010 0.000 0.582 249 G HA3 -0.034 3.931 3.960 0.010 0.000 0.582 249 G C -1.653 173.424 174.900 0.295 0.000 1.316 249 G CA -1.082 44.115 45.100 0.163 0.000 0.995 249 G HN 0.357 nan 8.290 nan 0.000 0.573 250 V N 0.348 120.475 119.914 0.355 0.000 2.567 250 V HA 0.764 4.889 4.120 0.010 0.000 0.289 250 V C -0.364 175.673 176.094 -0.095 0.000 1.049 250 V CA -0.164 62.228 62.300 0.154 0.000 0.969 250 V CB 1.141 32.979 31.823 0.025 0.000 0.995 250 V HN 0.593 nan 8.190 nan 0.000 0.471 251 F N 1.622 121.530 119.950 -0.069 0.000 2.551 251 F HA 0.725 5.258 4.527 0.009 0.000 0.316 251 F C 0.633 176.333 175.800 -0.166 0.000 1.089 251 F CA -0.683 57.239 58.000 -0.130 0.000 0.915 251 F CB 2.118 41.044 39.000 -0.124 0.000 1.186 251 F HN 0.533 nan 8.300 nan 0.000 0.456 252 G N 1.660 110.422 108.800 -0.063 0.000 2.368 252 G HA2 0.578 4.544 3.960 0.010 0.000 0.320 252 G HA3 0.578 4.544 3.960 0.010 0.000 0.320 252 G C -1.679 173.010 174.900 -0.352 0.000 1.158 252 G CA -0.618 44.284 45.100 -0.331 0.000 0.912 252 G HN 0.457 nan 8.290 nan 0.000 0.456 253 V N 2.650 122.384 119.914 -0.300 0.000 2.384 253 V HA 0.355 4.480 4.120 0.010 0.000 0.287 253 V C -0.168 175.766 176.094 -0.266 0.000 1.020 253 V CA -0.820 61.344 62.300 -0.226 0.000 0.850 253 V CB 1.495 33.239 31.823 -0.131 0.000 0.987 253 V HN 0.782 nan 8.190 nan 0.000 0.436 254 E N 5.487 125.526 120.200 -0.269 0.000 2.134 254 E HA 0.643 4.999 4.350 0.010 0.000 0.278 254 E C -0.844 175.540 176.600 -0.360 0.000 0.959 254 E CA -0.325 55.902 56.400 -0.288 0.000 0.783 254 E CB 1.822 31.360 29.700 -0.270 0.000 1.095 254 E HN 0.592 nan 8.360 nan 0.000 0.399 255 M N 2.195 121.586 119.600 -0.347 0.000 2.690 255 M HA 0.504 4.989 4.480 0.010 0.000 0.302 255 M C -0.878 175.208 176.300 -0.355 0.000 1.234 255 M CA -0.711 54.390 55.300 -0.331 0.000 0.853 255 M CB 1.809 34.324 32.600 -0.142 0.000 1.748 255 M HN 0.391 nan 8.290 nan 0.000 0.469 256 F N 1.473 121.363 119.950 -0.100 0.000 2.495 256 F HA 0.590 5.123 4.527 0.009 0.000 0.327 256 F C -0.631 175.181 175.800 0.020 0.000 1.103 256 F CA -1.134 56.802 58.000 -0.107 0.000 0.949 256 F CB 1.707 40.674 39.000 -0.054 0.000 1.142 256 F HN 0.306 nan 8.300 nan 0.000 0.457 257 L N 5.171 126.565 121.223 0.285 0.000 2.287 257 L HA 0.572 4.917 4.340 0.010 0.000 0.287 257 L C -1.031 175.979 176.870 0.234 0.000 1.022 257 L CA -0.274 54.687 54.840 0.201 0.000 0.814 257 L CB 0.740 42.882 42.059 0.139 0.000 1.217 257 L HN 0.495 nan 8.230 nan 0.000 0.420 258 L N 3.202 124.531 121.223 0.176 0.000 2.454 258 L HA 0.415 4.760 4.340 0.010 0.000 0.256 258 L C 1.313 178.244 176.870 0.103 0.000 1.136 258 L CA -0.582 54.347 54.840 0.149 0.000 0.804 258 L CB 0.447 42.584 42.059 0.130 0.000 1.181 258 L HN 0.589 nan 8.230 nan 0.000 0.469 259 E N 1.054 121.302 120.200 0.081 0.000 2.097 259 E HA -0.236 4.120 4.350 0.010 0.000 0.196 259 E C 1.167 177.792 176.600 0.041 0.000 1.000 259 E CA 1.741 58.171 56.400 0.050 0.000 0.804 259 E CB -0.093 29.622 29.700 0.025 0.000 0.740 259 E HN 0.720 nan 8.360 nan 0.000 0.454 260 D N -0.746 119.679 120.400 0.042 0.000 2.332 260 D HA -0.107 4.539 4.640 0.010 0.000 0.244 260 D C -0.340 175.983 176.300 0.038 0.000 1.136 260 D CA 0.774 54.794 54.000 0.034 0.000 0.884 260 D CB 0.006 40.825 40.800 0.032 0.000 0.906 260 D HN 0.158 nan 8.370 nan 0.000 0.520 261 D N 0.113 120.542 120.400 0.049 0.000 2.946 261 D HA -0.180 4.466 4.640 0.010 0.000 0.202 261 D C 0.296 176.627 176.300 0.051 0.000 1.068 261 D CA 1.293 55.321 54.000 0.048 0.000 1.011 261 D CB -1.737 39.084 40.800 0.035 0.000 1.105 261 D HN 0.525 nan 8.370 nan 0.000 0.425 262 S N 0.178 115.912 115.700 0.058 0.000 2.601 262 S HA 0.620 5.096 4.470 0.010 0.000 0.271 262 S C 0.369 175.016 174.600 0.079 0.000 1.305 262 S CA -0.697 57.538 58.200 0.058 0.000 1.022 262 S CB 1.866 65.099 63.200 0.055 0.000 0.940 262 S HN 0.258 nan 8.310 nan 0.000 0.525 263 I N 1.772 122.385 120.570 0.071 0.000 2.530 263 I HA 0.445 4.621 4.170 0.010 0.000 0.297 263 I C -0.159 176.009 176.117 0.086 0.000 1.011 263 I CA -0.653 60.697 61.300 0.082 0.000 1.107 263 I CB 1.861 39.888 38.000 0.044 0.000 1.285 263 I HN 0.524 nan 8.210 nan 0.000 0.436 264 M N 5.067 124.742 119.600 0.126 0.000 2.602 264 M HA 0.462 4.948 4.480 0.010 0.000 0.312 264 M C -0.963 175.365 176.300 0.047 0.000 1.181 264 M CA -0.961 54.415 55.300 0.127 0.000 0.910 264 M CB 3.060 35.804 32.600 0.240 0.000 1.723 264 M HN 0.470 nan 8.290 nan 0.000 0.459 265 L N 1.754 122.979 121.223 0.004 0.000 2.417 265 L HA 0.212 4.558 4.340 0.010 0.000 0.268 265 L C 0.310 177.052 176.870 -0.214 0.000 1.158 265 L CA 0.139 54.918 54.840 -0.102 0.000 0.819 265 L CB 1.539 43.572 42.059 -0.043 0.000 1.112 265 L HN 1.008 nan 8.230 nan 0.000 0.458 266 C N 3.266 122.285 119.300 -0.468 0.000 2.519 266 C HA 0.417 4.883 4.460 0.010 0.000 0.297 266 C C 0.533 175.383 174.990 -0.234 0.000 1.414 266 C CA 0.694 59.312 59.018 -0.668 0.000 1.893 266 C CB -0.641 26.355 27.740 -1.240 0.000 2.134 266 C HN 0.999 nan 8.230 nan 0.000 0.580 267 E N -0.029 120.055 120.200 -0.192 0.000 2.416 267 E HA 0.460 4.816 4.350 0.010 0.000 0.280 267 E C -1.561 174.985 176.600 -0.090 0.000 1.055 267 E CA -0.714 55.642 56.400 -0.073 0.000 0.825 267 E CB 0.849 30.534 29.700 -0.025 0.000 1.312 267 E HN 0.450 nan 8.360 nan 0.000 0.452 268 I N 1.236 121.770 120.570 -0.060 0.000 2.509 268 I HA 0.721 4.897 4.170 0.010 0.000 0.293 268 I C -1.276 174.789 176.117 -0.088 0.000 1.020 268 I CA -0.817 60.436 61.300 -0.079 0.000 1.088 268 I CB 1.577 39.548 38.000 -0.049 0.000 1.267 268 I HN 0.792 nan 8.210 nan 0.000 0.430 269 A N 4.468 127.239 122.820 -0.081 0.000 2.276 269 A HA 0.452 4.778 4.320 0.010 0.000 0.316 269 A C 0.421 177.890 177.584 -0.192 0.000 1.229 269 A CA -0.501 51.478 52.037 -0.096 0.000 0.851 269 A CB 0.610 19.639 19.000 0.048 0.000 1.165 269 A HN 0.792 nan 8.150 nan 0.000 0.513 270 S N 1.810 117.309 115.700 -0.335 0.000 2.967 270 S HA 0.364 4.840 4.470 0.010 0.000 0.254 270 S C 0.346 174.476 174.600 -0.783 0.000 1.089 270 S CA -0.100 57.688 58.200 -0.687 0.000 1.183 270 S CB -1.017 61.869 63.200 -0.524 0.000 0.848 270 S HN 0.901 nan 8.310 nan 0.000 0.477 271 R N -0.729 119.422 120.500 -0.581 0.000 2.975 271 R HA 0.440 4.786 4.340 0.010 0.000 0.273 271 R C -0.665 175.402 176.300 -0.388 0.000 0.971 271 R CA -1.173 54.607 56.100 -0.533 0.000 0.836 271 R CB -0.150 29.889 30.300 -0.435 0.000 1.460 271 R HN 0.182 nan 8.270 nan 0.000 0.459 272 I N -0.517 119.792 120.570 -0.435 0.000 2.880 272 I HA 0.176 4.352 4.170 0.010 0.000 0.296 272 I C -0.258 175.742 176.117 -0.194 0.000 1.220 272 I CA 0.390 61.462 61.300 -0.379 0.000 1.435 272 I CB 0.292 38.001 38.000 -0.484 0.000 1.339 272 I HN 0.513 nan 8.210 nan 0.000 0.583 273 H N 4.616 123.498 119.070 -0.314 0.000 2.895 273 H HA 0.189 4.751 4.556 0.009 0.000 0.373 273 H C 0.073 175.157 175.328 -0.406 0.000 1.174 273 H CA -0.588 55.299 56.048 -0.268 0.000 1.144 273 H CB 2.137 31.756 29.762 -0.238 0.000 1.793 273 H HN 0.862 nan 8.280 nan 0.000 0.551 274 N N 0.444 118.678 118.700 -0.778 0.000 2.149 274 N HA -0.225 4.520 4.740 0.010 0.000 0.188 274 N C 1.833 176.962 175.510 -0.635 0.000 1.019 274 N CA 1.661 54.138 53.050 -0.954 0.000 0.857 274 N CB 0.160 38.308 38.487 -0.565 0.000 0.997 274 N HN 0.555 nan 8.380 nan 0.000 0.426 275 S N -0.977 114.645 115.700 -0.129 0.000 2.440 275 S HA -0.088 4.388 4.470 0.010 0.000 0.240 275 S C 1.698 176.308 174.600 0.017 0.000 1.014 275 S CA 1.249 59.481 58.200 0.054 0.000 0.980 275 S CB -0.450 62.882 63.200 0.221 0.000 0.775 275 S HN 0.384 nan 8.310 nan 0.000 0.499 276 G N -0.581 108.120 108.800 -0.166 0.000 3.233 276 G HA2 0.184 4.150 3.960 0.010 0.000 0.234 276 G HA3 0.184 4.150 3.960 0.010 0.000 0.234 276 G C 0.771 175.492 174.900 -0.298 0.000 1.137 276 G CA -0.214 44.694 45.100 -0.320 0.000 0.763 276 G HN 0.525 nan 8.290 nan 0.000 0.549 277 H N 0.214 119.162 119.070 -0.204 0.000 2.457 277 H HA -0.174 4.388 4.556 0.009 0.000 0.297 277 H C 2.080 177.284 175.328 -0.207 0.000 1.092 277 H CA 0.933 56.852 56.048 -0.214 0.000 1.309 277 H CB -0.458 28.994 29.762 -0.516 0.000 1.382 277 H HN 0.756 nan 8.280 nan 0.000 0.535 278 Y N 0.832 121.125 120.300 -0.012 0.000 2.403 278 Y HA -0.148 4.409 4.550 0.010 0.000 0.291 278 Y C 2.249 178.170 175.900 0.036 0.000 1.143 278 Y CA 1.209 59.315 58.100 0.009 0.000 1.257 278 Y CB -0.961 37.493 38.460 -0.010 0.000 0.984 278 Y HN 0.111 nan 8.280 nan 0.000 0.550 279 T N -1.571 112.411 114.554 -0.954 0.000 2.977 279 T HA -0.160 4.196 4.350 0.010 0.000 0.271 279 T C 1.695 176.318 174.700 -0.129 0.000 1.105 279 T CA 1.510 63.227 62.100 -0.639 0.000 1.116 279 T CB -0.784 67.624 68.868 -0.765 0.000 0.878 279 T HN 0.555 nan 8.240 nan 0.000 0.509 280 I N 1.091 121.650 120.570 -0.019 0.000 2.163 280 I HA -0.105 4.071 4.170 0.010 0.000 0.240 280 I C 2.551 178.735 176.117 0.112 0.000 1.081 280 I CA 1.550 62.906 61.300 0.094 0.000 1.353 280 I CB -0.190 37.883 38.000 0.122 0.000 1.054 280 I HN 0.237 nan 8.210 nan 0.000 0.407 281 E N 0.229 120.509 120.200 0.133 0.000 2.400 281 E HA 0.028 4.384 4.350 0.010 0.000 0.195 281 E C 1.925 178.618 176.600 0.155 0.000 1.012 281 E CA 0.555 57.043 56.400 0.147 0.000 0.875 281 E CB 0.063 29.865 29.700 0.170 0.000 0.859 281 E HN 0.436 nan 8.360 nan 0.000 0.498 282 G N -0.729 108.184 108.800 0.188 0.000 2.683 282 G HA2 0.012 3.978 3.960 0.010 0.000 0.213 282 G HA3 0.012 3.978 3.960 0.010 0.000 0.213 282 G C 0.418 175.442 174.900 0.206 0.000 1.142 282 G CA 0.098 45.348 45.100 0.249 0.000 0.793 282 G HN 0.217 nan 8.290 nan 0.000 0.534 283 C N -1.739 117.656 119.300 0.157 0.000 2.971 283 C HA 0.734 5.200 4.460 0.010 0.000 0.310 283 C C 1.776 176.841 174.990 0.125 0.000 1.285 283 C CA -0.187 58.927 59.018 0.161 0.000 1.593 283 C CB 1.461 29.340 27.740 0.231 0.000 2.076 283 C HN 0.315 nan 8.230 nan 0.000 0.472 284 A N 0.607 123.490 122.820 0.106 0.000 1.898 284 A HA 0.147 4.472 4.320 0.010 0.000 0.216 284 A C 0.595 178.235 177.584 0.093 0.000 1.181 284 A CA 1.333 53.420 52.037 0.084 0.000 0.620 284 A CB -0.230 18.805 19.000 0.059 0.000 0.819 284 A HN 0.728 nan 8.150 nan 0.000 0.442 285 L N 1.372 122.661 121.223 0.111 0.000 2.298 285 L HA 0.295 4.641 4.340 0.010 0.000 0.284 285 L C 0.463 177.452 176.870 0.199 0.000 1.013 285 L CA -0.652 54.266 54.840 0.130 0.000 0.824 285 L CB 1.672 43.788 42.059 0.096 0.000 1.221 285 L HN 0.406 nan 8.230 nan 0.000 0.418 286 S N 1.809 117.610 115.700 0.168 0.000 2.614 286 S HA 0.078 4.554 4.470 0.010 0.000 0.265 286 S C 1.018 175.677 174.600 0.098 0.000 1.303 286 S CA -0.302 57.980 58.200 0.136 0.000 1.000 286 S CB 1.242 64.579 63.200 0.229 0.000 0.935 286 S HN 0.758 nan 8.310 nan 0.000 0.551 287 Q N 0.661 120.341 119.800 -0.200 0.000 2.181 287 Q HA -0.159 4.187 4.340 0.010 0.000 0.205 287 Q C 1.314 177.137 176.000 -0.295 0.000 0.980 287 Q CA 1.797 57.377 55.803 -0.371 0.000 0.862 287 Q CB -0.771 27.505 28.738 -0.769 0.000 0.905 287 Q HN 0.786 nan 8.270 nan 0.000 0.429 288 F N 1.901 121.852 119.950 0.001 0.000 2.163 288 F HA -0.058 4.475 4.527 0.009 0.000 0.297 288 F C 1.906 177.759 175.800 0.088 0.000 1.094 288 F CA 1.012 59.033 58.000 0.036 0.000 1.290 288 F CB -0.366 38.629 39.000 -0.008 0.000 1.017 288 F HN 0.037 nan 8.300 nan 0.000 0.483 289 D N 0.654 121.205 120.400 0.252 0.000 2.117 289 D HA -0.146 4.500 4.640 0.010 0.000 0.197 289 D C 2.386 178.774 176.300 0.146 0.000 0.987 289 D CA 1.502 55.611 54.000 0.180 0.000 0.829 289 D CB -0.656 40.236 40.800 0.154 0.000 0.961 289 D HN 0.252 nan 8.370 nan 0.000 0.460 290 A N 0.574 123.484 122.820 0.149 0.000 1.877 290 A HA -0.252 4.074 4.320 0.010 0.000 0.216 290 A C 2.084 179.740 177.584 0.121 0.000 1.186 290 A CA 2.066 54.182 52.037 0.132 0.000 0.620 290 A CB -0.991 18.128 19.000 0.199 0.000 0.822 290 A HN 0.314 nan 8.150 nan 0.000 0.443 291 H N -0.314 118.770 119.070 0.023 0.000 2.319 291 H HA -0.027 4.535 4.556 0.010 0.000 0.299 291 H C 1.811 177.156 175.328 0.029 0.000 1.092 291 H CA 1.911 57.962 56.048 0.004 0.000 1.302 291 H CB -0.279 29.458 29.762 -0.042 0.000 1.373 291 H HN 0.334 nan 8.280 nan 0.000 0.497 292 L N -0.145 121.105 121.223 0.044 0.000 2.042 292 L HA -0.197 4.149 4.340 0.010 0.000 0.210 292 L C 2.638 179.497 176.870 -0.018 0.000 1.076 292 L CA 1.595 56.434 54.840 -0.001 0.000 0.749 292 L CB -0.262 41.856 42.059 0.099 0.000 0.893 292 L HN 0.351 nan 8.230 nan 0.000 0.432 293 R N -0.785 119.726 120.500 0.018 0.000 2.073 293 R HA -0.093 4.252 4.340 0.010 0.000 0.229 293 R C 2.380 178.668 176.300 -0.020 0.000 1.120 293 R CA 1.128 57.238 56.100 0.017 0.000 0.967 293 R CB -0.389 29.924 30.300 0.022 0.000 0.862 293 R HN 0.345 nan 8.270 nan 0.000 0.436 294 A N 2.102 124.896 122.820 -0.044 0.000 1.883 294 A HA -0.179 4.146 4.320 0.010 0.000 0.217 294 A C 2.178 179.714 177.584 -0.080 0.000 1.186 294 A CA 1.763 53.769 52.037 -0.051 0.000 0.624 294 A CB -0.762 18.213 19.000 -0.042 0.000 0.822 294 A HN 0.504 nan 8.150 nan 0.000 0.444 295 I N -3.476 116.994 120.570 -0.166 0.000 3.001 295 I HA 0.078 4.254 4.170 0.010 0.000 0.268 295 I C 1.075 177.150 176.117 -0.069 0.000 1.267 295 I CA 1.123 62.331 61.300 -0.152 0.000 1.472 295 I CB -0.096 37.740 38.000 -0.274 0.000 1.089 295 I HN 0.184 nan 8.210 nan 0.000 0.468 296 L N 1.084 122.283 121.223 -0.039 0.000 2.906 296 L HA 0.294 4.640 4.340 0.010 0.000 0.255 296 L C -0.270 176.611 176.870 0.018 0.000 1.166 296 L CA -0.129 54.716 54.840 0.008 0.000 0.977 296 L CB -0.040 42.048 42.059 0.049 0.000 1.313 296 L HN 0.122 nan 8.230 nan 0.000 0.549 297 D N 1.151 121.550 120.400 -0.002 0.000 2.723 297 D HA -0.160 4.486 4.640 0.010 0.000 0.236 297 D C -0.227 176.070 176.300 -0.004 0.000 1.138 297 D CA 0.917 54.916 54.000 -0.002 0.000 0.676 297 D CB -1.214 39.588 40.800 0.003 0.000 1.069 297 D HN 0.260 nan 8.370 nan 0.000 0.430 298 L N -0.477 120.742 121.223 -0.007 0.000 2.352 298 L HA 0.524 4.869 4.340 0.010 0.000 0.269 298 L C -1.805 175.035 176.870 -0.050 0.000 1.034 298 L CA -1.979 52.840 54.840 -0.035 0.000 0.806 298 L CB 0.746 42.795 42.059 -0.017 0.000 1.244 298 L HN -0.294 nan 8.230 nan 0.000 0.447 299 P HA 0.187 nan 4.420 nan 0.000 0.268 299 P C -0.786 176.480 177.300 -0.056 0.000 1.205 299 P CA 0.270 63.327 63.100 -0.072 0.000 0.771 299 P CB 0.500 32.142 31.700 -0.096 0.000 0.858 300 I N 3.980 124.522 120.570 -0.046 0.000 2.563 300 I HA 0.225 4.401 4.170 0.010 0.000 0.276 300 I C -2.282 173.806 176.117 -0.048 0.000 1.074 300 I CA -2.139 59.137 61.300 -0.039 0.000 1.124 300 I CB 1.474 39.454 38.000 -0.034 0.000 1.225 300 I HN 0.083 nan 8.210 nan 0.000 0.482 301 P HA 0.073 nan 4.420 nan 0.000 0.264 301 P C 0.839 178.107 177.300 -0.054 0.000 1.193 301 P CA 0.124 63.197 63.100 -0.045 0.000 0.763 301 P CB 1.218 32.896 31.700 -0.037 0.000 0.810 302 A N 3.831 126.616 122.820 -0.057 0.000 1.978 302 A HA -0.248 4.078 4.320 0.010 0.000 0.220 302 A C 1.864 179.406 177.584 -0.069 0.000 1.170 302 A CA 1.518 53.511 52.037 -0.074 0.000 0.636 302 A CB -0.827 18.134 19.000 -0.066 0.000 0.810 302 A HN 0.643 nan 8.150 nan 0.000 0.448 303 Q N -0.069 119.706 119.800 -0.042 0.000 2.364 303 Q HA -0.060 4.286 4.340 0.010 0.000 0.207 303 Q C 1.840 177.829 176.000 -0.018 0.000 0.970 303 Q CA 1.203 56.992 55.803 -0.025 0.000 0.888 303 Q CB -0.098 28.632 28.738 -0.012 0.000 0.951 303 Q HN 0.668 nan 8.270 nan 0.000 0.469 304 S N 0.606 116.289 115.700 -0.029 0.000 2.555 304 S HA 0.016 4.492 4.470 0.010 0.000 0.230 304 S C 1.219 175.812 174.600 -0.012 0.000 0.978 304 S CA 0.613 58.808 58.200 -0.009 0.000 0.934 304 S CB 0.076 63.276 63.200 0.001 0.000 0.766 304 S HN 0.322 nan 8.310 nan 0.000 0.533 305 L N 0.579 121.746 121.223 -0.093 0.000 2.910 305 L HA 0.401 4.747 4.340 0.010 0.000 0.252 305 L C 0.023 176.865 176.870 -0.046 0.000 1.195 305 L CA -0.166 54.558 54.840 -0.193 0.000 1.003 305 L CB -0.093 41.523 42.059 -0.738 0.000 1.328 305 L HN 0.041 nan 8.230 nan 0.000 0.540 306 E N 1.250 121.460 120.200 0.017 0.000 2.301 306 E HA 0.387 4.743 4.350 0.010 0.000 0.275 306 E C -0.283 176.394 176.600 0.128 0.000 1.030 306 E CA -0.519 55.916 56.400 0.059 0.000 0.852 306 E CB 1.907 31.627 29.700 0.034 0.000 1.060 306 E HN 0.157 nan 8.360 nan 0.000 0.401 307 I N 3.450 124.115 120.570 0.158 0.000 2.496 307 I HA -0.002 4.173 4.170 0.010 0.000 0.285 307 I C 1.527 177.722 176.117 0.130 0.000 1.080 307 I CA 0.223 61.637 61.300 0.190 0.000 1.404 307 I CB 0.583 38.698 38.000 0.192 0.000 1.403 307 I HN 0.489 nan 8.210 nan 0.000 0.539 308 R N 3.909 124.487 120.500 0.131 0.000 2.073 308 R HA 0.017 4.363 4.340 0.010 0.000 0.229 308 R C 0.207 176.561 176.300 0.090 0.000 1.120 308 R CA 1.012 57.172 56.100 0.100 0.000 0.967 308 R CB 0.003 30.364 30.300 0.102 0.000 0.862 308 R HN 0.648 nan 8.270 nan 0.000 0.436 309 Q N -0.946 118.914 119.800 0.101 0.000 2.534 309 Q HA 0.361 4.706 4.340 0.010 0.000 0.290 309 Q C -2.747 173.302 176.000 0.082 0.000 0.991 309 Q CA -2.323 53.531 55.803 0.084 0.000 0.783 309 Q CB 2.860 31.649 28.738 0.085 0.000 1.470 309 Q HN -0.133 nan 8.270 nan 0.000 0.406 310 P HA 0.051 nan 4.420 nan 0.000 0.269 310 P C -1.174 176.158 177.300 0.054 0.000 1.215 310 P CA 0.224 63.352 63.100 0.047 0.000 0.780 310 P CB 0.648 32.379 31.700 0.051 0.000 0.898 311 S N 0.666 116.378 115.700 0.021 0.000 2.547 311 S HA 0.723 5.198 4.470 0.010 0.000 0.270 311 S C -0.953 173.616 174.600 -0.051 0.000 1.150 311 S CA -0.813 57.403 58.200 0.027 0.000 0.850 311 S CB 0.969 64.226 63.200 0.095 0.000 1.118 311 S HN 0.238 nan 8.310 nan 0.000 0.461 312 I N 2.070 122.604 120.570 -0.060 0.000 2.533 312 I HA 0.471 4.647 4.170 0.010 0.000 0.290 312 I C -0.775 175.279 176.117 -0.105 0.000 1.056 312 I CA -0.626 60.547 61.300 -0.212 0.000 1.057 312 I CB 2.161 39.991 38.000 -0.284 0.000 1.240 312 I HN 0.598 nan 8.210 nan 0.000 0.423 313 M N 6.890 126.413 119.600 -0.128 0.000 2.456 313 M HA 0.593 5.079 4.480 0.010 0.000 0.324 313 M C -2.144 174.125 176.300 -0.052 0.000 1.124 313 M CA -0.812 54.477 55.300 -0.018 0.000 0.959 313 M CB 2.453 35.063 32.600 0.016 0.000 1.692 313 M HN 0.550 nan 8.290 nan 0.000 0.444 314 L N 5.158 126.397 121.223 0.026 0.000 2.385 314 L HA 0.552 4.898 4.340 0.010 0.000 0.273 314 L C -1.266 175.659 176.870 0.091 0.000 0.990 314 L CA -0.284 54.574 54.840 0.029 0.000 0.821 314 L CB 1.830 43.901 42.059 0.020 0.000 1.279 314 L HN 0.674 nan 8.230 nan 0.000 0.412 315 N N 4.678 123.425 118.700 0.079 0.000 2.518 315 N HA 0.446 5.192 4.740 0.010 0.000 0.283 315 N C -0.730 174.817 175.510 0.061 0.000 1.119 315 N CA -0.113 52.999 53.050 0.103 0.000 0.983 315 N CB 1.582 40.125 38.487 0.093 0.000 1.139 315 N HN 0.567 nan 8.380 nan 0.000 0.465 316 I N 3.142 123.730 120.570 0.030 0.000 2.291 316 I HA 0.280 4.456 4.170 0.010 0.000 0.290 316 I C 0.072 176.204 176.117 0.024 0.000 1.050 316 I CA -0.330 60.980 61.300 0.016 0.000 1.245 316 I CB 0.281 38.272 38.000 -0.016 0.000 1.405 316 I HN 0.228 nan 8.210 nan 0.000 0.478 317 I N 4.891 125.488 120.570 0.046 0.000 2.392 317 I HA 0.376 4.552 4.170 0.010 0.000 0.295 317 I C 1.092 177.240 176.117 0.052 0.000 0.985 317 I CA -0.243 61.087 61.300 0.051 0.000 1.221 317 I CB 1.702 39.736 38.000 0.056 0.000 1.366 317 I HN 0.552 nan 8.210 nan 0.000 0.467 318 G N 3.294 112.119 108.800 0.041 0.000 2.636 318 G HA2 0.501 4.467 3.960 0.010 0.000 0.246 318 G HA3 0.501 4.467 3.960 0.010 0.000 0.246 318 G C 0.026 174.958 174.900 0.053 0.000 1.216 318 G CA 0.079 45.206 45.100 0.046 0.000 0.854 318 G HN 0.825 nan 8.290 nan 0.000 0.572 319 G N -1.462 107.373 108.800 0.059 0.000 3.135 319 G HA2 0.621 4.586 3.960 0.010 0.000 0.278 319 G HA3 0.621 4.586 3.960 0.010 0.000 0.278 319 G C 1.080 176.007 174.900 0.045 0.000 1.302 319 G CA 0.477 45.606 45.100 0.048 0.000 0.880 319 G HN 1.068 nan 8.290 nan 0.000 0.574 320 A N -0.359 122.484 122.820 0.037 0.000 1.884 320 A HA 0.286 4.612 4.320 0.010 0.000 0.219 320 A C 1.868 179.473 177.584 0.036 0.000 1.197 320 A CA 2.349 54.406 52.037 0.033 0.000 0.637 320 A CB -1.152 17.864 19.000 0.027 0.000 0.827 320 A HN 1.908 nan 8.150 nan 0.000 0.450 321 A N -0.193 122.650 122.820 0.039 0.000 2.401 321 A HA 0.500 4.825 4.320 0.010 0.000 0.259 321 A C -1.555 176.070 177.584 0.069 0.000 1.103 321 A CA -0.905 51.157 52.037 0.043 0.000 0.789 321 A CB 0.141 19.160 19.000 0.031 0.000 1.035 321 A HN 0.292 nan 8.150 nan 0.000 0.491 322 P HA 0.098 nan 4.420 nan 0.000 0.256 322 P C -0.362 177.054 177.300 0.194 0.000 1.384 322 P CA 0.510 63.672 63.100 0.105 0.000 0.879 322 P CB 0.234 31.974 31.700 0.066 0.000 1.403 323 D N -2.942 117.545 120.400 0.146 0.000 2.516 323 D HA -0.057 4.588 4.640 0.010 0.000 0.241 323 D C 1.348 177.590 176.300 -0.098 0.000 1.246 323 D CA 0.382 54.400 54.000 0.030 0.000 0.808 323 D CB -1.008 39.784 40.800 -0.013 0.000 1.147 323 D HN 0.037 nan 8.370 nan 0.000 0.527 324 T N -0.253 114.320 114.554 0.033 0.000 2.720 324 T HA -0.293 4.063 4.350 0.010 0.000 0.268 324 T C 1.996 176.673 174.700 -0.038 0.000 1.037 324 T CA 1.835 63.936 62.100 0.001 0.000 1.144 324 T CB -1.101 67.795 68.868 0.048 0.000 0.864 324 T HN 0.403 nan 8.240 nan 0.000 0.444 325 H N 1.935 120.994 119.070 -0.018 0.000 2.426 325 H HA -0.014 4.548 4.556 0.010 0.000 0.298 325 H C 2.206 177.510 175.328 -0.041 0.000 1.107 325 H CA 1.463 57.490 56.048 -0.034 0.000 1.298 325 H CB -0.938 28.798 29.762 -0.043 0.000 1.377 325 H HN 0.415 nan 8.280 nan 0.000 0.519 326 L N 0.475 121.227 121.223 -0.786 0.000 2.141 326 L HA -0.143 4.203 4.340 0.010 0.000 0.209 326 L C 3.009 179.748 176.870 -0.219 0.000 1.094 326 L CA 1.046 55.605 54.840 -0.470 0.000 0.763 326 L CB -0.425 41.378 42.059 -0.428 0.000 0.908 326 L HN 0.269 nan 8.230 nan 0.000 0.437 327 Q N -0.162 119.536 119.800 -0.170 0.000 2.084 327 Q HA -0.189 4.157 4.340 0.010 0.000 0.202 327 Q C 2.448 178.409 176.000 -0.065 0.000 0.978 327 Q CA 1.664 57.413 55.803 -0.090 0.000 0.844 327 Q CB -0.148 28.555 28.738 -0.060 0.000 0.898 327 Q HN 0.570 nan 8.270 nan 0.000 0.426 328 A N 1.165 123.952 122.820 -0.054 0.000 1.873 328 A HA -0.088 4.238 4.320 0.010 0.000 0.215 328 A C 2.342 179.901 177.584 -0.043 0.000 1.186 328 A CA 1.530 53.549 52.037 -0.030 0.000 0.616 328 A CB -0.832 18.164 19.000 -0.006 0.000 0.823 328 A HN 0.390 nan 8.150 nan 0.000 0.442 329 A N -0.174 122.607 122.820 -0.064 0.000 1.884 329 A HA -0.300 4.025 4.320 0.010 0.000 0.219 329 A C 2.012 179.557 177.584 -0.065 0.000 1.197 329 A CA 2.187 54.182 52.037 -0.069 0.000 0.637 329 A CB -0.833 18.114 19.000 -0.089 0.000 0.827 329 A HN 0.672 nan 8.150 nan 0.000 0.450 330 E N -0.935 119.220 120.200 -0.074 0.000 2.130 330 E HA -0.265 4.091 4.350 0.010 0.000 0.196 330 E C 2.049 178.622 176.600 -0.045 0.000 0.998 330 E CA 1.477 57.840 56.400 -0.061 0.000 0.806 330 E CB -0.340 29.321 29.700 -0.066 0.000 0.738 330 E HN 0.695 nan 8.360 nan 0.000 0.459 331 C N -0.104 119.173 119.300 -0.038 0.000 2.457 331 C HA 0.136 4.602 4.460 0.010 0.000 0.278 331 C C 2.804 177.778 174.990 -0.026 0.000 1.309 331 C CA 0.966 59.968 59.018 -0.027 0.000 1.735 331 C CB -1.077 26.652 27.740 -0.019 0.000 1.992 331 C HN 0.562 nan 8.230 nan 0.000 0.493 332 A N 0.752 123.555 122.820 -0.029 0.000 1.940 332 A HA -0.100 4.226 4.320 0.010 0.000 0.219 332 A C 2.175 179.738 177.584 -0.035 0.000 1.176 332 A CA 1.842 53.863 52.037 -0.027 0.000 0.631 332 A CB -0.789 18.194 19.000 -0.029 0.000 0.814 332 A HN 0.696 nan 8.150 nan 0.000 0.446 333 L N -0.662 120.536 121.223 -0.041 0.000 2.129 333 L HA -0.188 4.158 4.340 0.010 0.000 0.212 333 L C 2.393 179.237 176.870 -0.042 0.000 1.087 333 L CA 1.530 56.344 54.840 -0.043 0.000 0.757 333 L CB -0.205 41.828 42.059 -0.043 0.000 0.896 333 L HN 0.332 nan 8.230 nan 0.000 0.434 334 S N -1.175 114.501 115.700 -0.039 0.000 2.517 334 S HA 0.224 4.700 4.470 0.010 0.000 0.214 334 S C 0.820 175.389 174.600 -0.052 0.000 0.991 334 S CA -0.309 57.867 58.200 -0.040 0.000 0.906 334 S CB 0.296 63.478 63.200 -0.030 0.000 0.789 334 S HN 0.058 nan 8.310 nan 0.000 0.513 335 I N 3.749 124.288 120.570 -0.052 0.000 2.556 335 I HA 0.214 4.390 4.170 0.010 0.000 0.284 335 I C -2.487 173.548 176.117 -0.137 0.000 1.114 335 I CA -2.440 58.818 61.300 -0.070 0.000 1.418 335 I CB -0.180 37.799 38.000 -0.034 0.000 1.394 335 I HN -0.105 nan 8.210 nan 0.000 0.552 336 P HA 0.145 nan 4.420 nan 0.000 0.271 336 P C -0.039 177.067 177.300 -0.323 0.000 1.216 336 P CA 0.120 63.000 63.100 -0.367 0.000 0.776 336 P CB 0.304 31.568 31.700 -0.727 0.000 0.881 337 N N -1.099 117.508 118.700 -0.155 0.000 2.708 337 N HA -0.212 4.534 4.740 0.010 0.000 0.251 337 N C -0.304 175.210 175.510 0.006 0.000 1.123 337 N CA 1.360 54.386 53.050 -0.040 0.000 0.739 337 N CB -2.077 36.430 38.487 0.033 0.000 1.113 337 N HN 0.539 nan 8.380 nan 0.000 0.561 338 A N -0.277 122.534 122.820 -0.015 0.000 2.252 338 A HA 0.618 4.944 4.320 0.010 0.000 0.309 338 A C 0.255 177.846 177.584 0.012 0.000 1.285 338 A CA -0.296 51.751 52.037 0.016 0.000 0.900 338 A CB 0.762 19.763 19.000 0.001 0.000 1.157 338 A HN 0.104 nan 8.150 nan 0.000 0.536 339 S N 2.691 118.422 115.700 0.052 0.000 2.410 339 S HA 0.424 4.900 4.470 0.010 0.000 0.304 339 S C -0.068 174.554 174.600 0.037 0.000 1.095 339 S CA -0.185 58.036 58.200 0.036 0.000 1.089 339 S CB 0.094 63.371 63.200 0.129 0.000 0.968 339 S HN 0.570 nan 8.310 nan 0.000 0.480 340 I N 4.442 124.955 120.570 -0.094 0.000 2.325 340 I HA 0.258 4.434 4.170 0.010 0.000 0.291 340 I C 0.208 176.127 176.117 -0.331 0.000 1.019 340 I CA -0.322 60.898 61.300 -0.135 0.000 1.302 340 I CB 0.525 38.452 38.000 -0.121 0.000 1.401 340 I HN 0.504 nan 8.210 nan 0.000 0.485 341 H N 7.595 126.469 119.070 -0.327 0.000 2.685 341 H HA 0.465 5.026 4.556 0.009 0.000 0.307 341 H C -0.741 174.359 175.328 -0.381 0.000 1.017 341 H CA -0.549 55.277 56.048 -0.371 0.000 1.237 341 H CB 1.679 30.986 29.762 -0.759 0.000 1.409 341 H HN 0.369 nan 8.280 nan 0.000 0.488 342 L N 3.466 124.605 121.223 -0.139 0.000 2.307 342 L HA 0.215 4.561 4.340 0.010 0.000 0.284 342 L C 0.700 177.605 176.870 0.058 0.000 1.023 342 L CA -0.663 54.082 54.840 -0.158 0.000 0.810 342 L CB 1.631 43.653 42.059 -0.062 0.000 1.231 342 L HN 0.700 nan 8.230 nan 0.000 0.423 343 Y N 0.456 120.739 120.300 -0.028 0.000 2.583 343 Y HA -0.093 4.463 4.550 0.010 0.000 0.293 343 Y C 1.583 177.456 175.900 -0.045 0.000 1.157 343 Y CA -0.084 57.991 58.100 -0.042 0.000 1.315 343 Y CB 0.438 38.877 38.460 -0.035 0.000 1.021 343 Y HN 0.812 nan 8.280 nan 0.000 0.536 344 S N 0.219 115.982 115.700 0.105 0.000 3.749 344 S HA -0.187 4.288 4.470 0.010 0.000 0.348 344 S C 0.795 175.413 174.600 0.030 0.000 1.045 344 S CA 0.530 58.759 58.200 0.049 0.000 1.051 344 S CB -1.094 62.122 63.200 0.027 0.000 0.898 344 S HN 0.578 nan 8.310 nan 0.000 0.472 345 K N 0.343 120.757 120.400 0.022 0.000 2.367 345 K HA 0.365 4.691 4.320 0.010 0.000 0.194 345 K C 1.492 178.077 176.600 -0.024 0.000 1.027 345 K CA 0.375 56.661 56.287 -0.002 0.000 1.075 345 K CB 0.512 33.015 32.500 0.004 0.000 0.845 345 K HN 0.753 nan 8.250 nan 0.000 0.529 346 G N 1.694 110.482 108.800 -0.020 0.000 2.484 346 G HA2 -0.251 3.715 3.960 0.010 0.000 0.225 346 G HA3 -0.251 3.715 3.960 0.010 0.000 0.225 346 G C -0.414 174.471 174.900 -0.025 0.000 1.250 346 G CA -0.478 44.619 45.100 -0.004 0.000 0.926 346 G HN 0.356 nan 8.290 nan 0.000 0.581 347 A N -0.041 122.781 122.820 0.004 0.000 2.483 347 A HA 0.730 5.056 4.320 0.010 0.000 0.238 347 A C 1.013 178.571 177.584 -0.044 0.000 1.070 347 A CA 1.539 53.589 52.037 0.023 0.000 0.770 347 A CB 0.019 19.037 19.000 0.029 0.000 1.008 347 A HN 2.514 nan 8.150 nan 0.000 0.497 348 A N 2.020 124.819 122.820 -0.036 0.000 2.302 348 A HA 0.670 4.996 4.320 0.010 0.000 0.285 348 A C 0.068 177.648 177.584 -0.007 0.000 1.105 348 A CA -0.485 51.504 52.037 -0.080 0.000 0.816 348 A CB 0.440 19.421 19.000 -0.032 0.000 1.067 348 A HN 0.694 nan 8.150 nan 0.000 0.489 349 K N 0.633 121.031 120.400 -0.003 0.000 2.340 349 K HA 0.567 4.893 4.320 0.010 0.000 0.244 349 K C -2.990 173.629 176.600 0.031 0.000 0.973 349 K CA -2.504 53.796 56.287 0.022 0.000 0.828 349 K CB 1.050 33.567 32.500 0.028 0.000 1.226 349 K HN 0.267 nan 8.250 nan 0.000 0.437 350 P HA 0.072 nan 4.420 nan 0.000 0.267 350 P C 0.545 177.877 177.300 0.053 0.000 1.205 350 P CA 1.028 64.154 63.100 0.044 0.000 0.765 350 P CB 0.443 32.167 31.700 0.041 0.000 0.828 351 G N 2.418 111.251 108.800 0.055 0.000 2.184 351 G HA2 -0.305 3.660 3.960 0.010 0.000 0.264 351 G HA3 -0.305 3.660 3.960 0.010 0.000 0.264 351 G C 0.475 175.427 174.900 0.085 0.000 0.975 351 G CA -0.265 44.875 45.100 0.066 0.000 0.642 351 G HN 0.627 nan 8.290 nan 0.000 0.536 352 R N 0.932 121.476 120.500 0.072 0.000 2.543 352 R HA 0.376 4.721 4.340 0.010 0.000 0.277 352 R C 0.153 176.497 176.300 0.073 0.000 1.074 352 R CA -0.209 55.937 56.100 0.076 0.000 1.076 352 R CB 0.233 30.558 30.300 0.041 0.000 0.993 352 R HN 0.198 nan 8.270 nan 0.000 0.459 353 K N 4.551 125.019 120.400 0.114 0.000 2.273 353 K HA 0.094 4.419 4.320 0.010 0.000 0.287 353 K C 0.521 177.216 176.600 0.158 0.000 1.089 353 K CA -0.343 56.035 56.287 0.152 0.000 0.909 353 K CB 0.922 33.563 32.500 0.235 0.000 1.123 353 K HN 0.377 nan 8.250 nan 0.000 0.473 354 M N 1.129 120.727 119.600 -0.003 0.000 2.501 354 M HA 0.151 4.637 4.480 0.010 0.000 0.261 354 M C 0.877 176.893 176.300 -0.472 0.000 1.129 354 M CA 0.331 55.539 55.300 -0.153 0.000 1.126 354 M CB 0.094 32.572 32.600 -0.204 0.000 1.359 354 M HN 0.805 nan 8.290 nan 0.000 0.471 355 G N -0.796 107.524 108.800 -0.801 0.000 2.317 355 G HA2 0.403 4.369 3.960 0.010 0.000 0.293 355 G HA3 0.403 4.369 3.960 0.010 0.000 0.293 355 G C -1.595 172.913 174.900 -0.654 0.000 1.287 355 G CA -0.748 43.490 45.100 -1.437 0.000 0.850 355 G HN 0.474 nan 8.290 nan 0.000 0.515 356 H N -1.566 117.311 119.070 -0.321 0.000 3.042 356 H HA 0.677 5.238 4.556 0.009 0.000 0.346 356 H C -1.767 173.586 175.328 0.041 0.000 1.294 356 H CA -0.999 55.020 56.048 -0.049 0.000 1.141 356 H CB 1.695 31.515 29.762 0.096 0.000 1.872 356 H HN 0.565 nan 8.280 nan 0.000 0.541 357 I N 2.311 123.004 120.570 0.205 0.000 2.465 357 I HA 0.250 4.426 4.170 0.010 0.000 0.291 357 I C -0.273 175.994 176.117 0.249 0.000 1.014 357 I CA -0.427 60.970 61.300 0.163 0.000 1.093 357 I CB 1.946 39.989 38.000 0.073 0.000 1.267 357 I HN 0.600 nan 8.210 nan 0.000 0.431 358 T N 5.382 120.094 114.554 0.263 0.000 2.792 358 T HA 0.544 4.899 4.350 0.010 0.000 0.280 358 T C -0.207 174.579 174.700 0.145 0.000 0.990 358 T CA -0.433 61.795 62.100 0.214 0.000 0.960 358 T CB 2.063 71.089 68.868 0.263 0.000 0.939 358 T HN 0.239 nan 8.240 nan 0.000 0.439 359 V N 4.364 124.340 119.914 0.104 0.000 2.448 359 V HA 0.634 4.759 4.120 0.010 0.000 0.295 359 V C 0.538 176.697 176.094 0.108 0.000 1.025 359 V CA -0.793 61.568 62.300 0.100 0.000 0.859 359 V CB 1.740 33.620 31.823 0.095 0.000 0.988 359 V HN 1.095 nan 8.190 nan 0.000 0.431 360 T N 1.771 116.399 114.554 0.124 0.000 2.949 360 T HA 0.976 5.331 4.350 0.010 0.000 0.287 360 T C -0.354 174.428 174.700 0.137 0.000 1.034 360 T CA -0.419 61.753 62.100 0.120 0.000 1.018 360 T CB 2.309 71.249 68.868 0.119 0.000 1.135 360 T HN 1.378 nan 8.240 nan 0.000 0.532 361 A N 0.965 123.849 122.820 0.105 0.000 2.597 361 A HA 0.703 5.028 4.320 0.010 0.000 0.292 361 A C -2.663 174.962 177.584 0.068 0.000 1.057 361 A CA -1.334 50.760 52.037 0.095 0.000 0.674 361 A CB 0.547 19.576 19.000 0.049 0.000 1.278 361 A HN 0.486 nan 8.150 nan 0.000 0.416 362 P HA -0.034 nan 4.420 nan 0.000 0.219 362 P C 0.605 177.934 177.300 0.048 0.000 1.146 362 P CA 2.372 65.505 63.100 0.054 0.000 0.808 362 P CB 0.033 31.762 31.700 0.049 0.000 0.779 363 T N -6.310 108.270 114.554 0.044 0.000 2.903 363 T HA 0.434 4.790 4.350 0.010 0.000 0.299 363 T C 0.612 175.343 174.700 0.051 0.000 1.093 363 T CA -0.813 61.318 62.100 0.051 0.000 1.002 363 T CB 1.421 70.329 68.868 0.066 0.000 1.127 363 T HN -0.297 nan 8.240 nan 0.000 0.488 364 M N 1.271 120.911 119.600 0.067 0.000 2.080 364 M HA -0.110 4.376 4.480 0.010 0.000 0.260 364 M C 2.096 178.435 176.300 0.064 0.000 1.068 364 M CA 1.962 57.309 55.300 0.077 0.000 1.109 364 M CB -1.149 31.507 32.600 0.094 0.000 1.342 364 M HN 0.921 nan 8.290 nan 0.000 0.405 365 H N -0.305 118.766 119.070 0.002 0.000 2.321 365 H HA -0.250 4.310 4.556 0.006 0.000 0.295 365 H C 1.950 177.247 175.328 -0.053 0.000 1.102 365 H CA 2.418 58.458 56.048 -0.013 0.000 1.266 365 H CB -0.236 29.516 29.762 -0.016 0.000 1.363 365 H HN 0.711 nan 8.280 nan 0.000 0.492 366 E N 0.217 120.352 120.200 -0.109 0.000 2.072 366 E HA -0.105 4.251 4.350 0.010 0.000 0.191 366 E C 2.423 178.770 176.600 -0.422 0.000 0.985 366 E CA 1.012 57.237 56.400 -0.293 0.000 0.801 366 E CB -0.204 29.380 29.700 -0.193 0.000 0.750 366 E HN 0.485 nan 8.360 nan 0.000 0.452 367 A N 1.627 124.336 122.820 -0.185 0.000 1.883 367 A HA -0.271 4.055 4.320 0.010 0.000 0.217 367 A C 2.004 179.557 177.584 -0.050 0.000 1.186 367 A CA 1.922 53.923 52.037 -0.059 0.000 0.624 367 A CB -0.711 18.305 19.000 0.027 0.000 0.822 367 A HN 0.467 nan 8.150 nan 0.000 0.444 368 E N -0.623 119.540 120.200 -0.061 0.000 2.085 368 E HA -0.160 4.195 4.350 0.010 0.000 0.194 368 E C 2.025 178.580 176.600 -0.075 0.000 0.994 368 E CA 1.652 58.038 56.400 -0.023 0.000 0.801 368 E CB -0.628 29.056 29.700 -0.027 0.000 0.743 368 E HN 0.644 nan 8.360 nan 0.000 0.453 369 T N 0.477 114.905 114.554 -0.211 0.000 2.777 369 T HA -0.147 4.209 4.350 0.010 0.000 0.266 369 T C 1.691 176.388 174.700 -0.005 0.000 1.040 369 T CA 1.369 63.373 62.100 -0.161 0.000 1.141 369 T CB -0.442 68.265 68.868 -0.268 0.000 0.868 369 T HN 0.368 nan 8.240 nan 0.000 0.444 370 H N 0.001 119.046 119.070 -0.040 0.000 2.387 370 H HA 0.075 4.637 4.556 0.009 0.000 0.299 370 H C 2.260 177.583 175.328 -0.009 0.000 1.099 370 H CA 0.996 57.035 56.048 -0.016 0.000 1.315 370 H CB -0.026 29.732 29.762 -0.006 0.000 1.380 370 H HN 0.215 nan 8.280 nan 0.000 0.513 371 I N 0.572 121.224 120.570 0.135 0.000 2.617 371 I HA -0.206 3.970 4.170 0.010 0.000 0.256 371 I C 2.342 178.489 176.117 0.050 0.000 1.167 371 I CA 0.456 61.801 61.300 0.074 0.000 1.469 371 I CB 0.092 38.122 38.000 0.050 0.000 1.098 371 I HN 0.221 nan 8.210 nan 0.000 0.436 372 Q N 1.912 121.740 119.800 0.047 0.000 2.012 372 Q HA -0.227 4.118 4.340 0.010 0.000 0.211 372 Q C -0.770 175.251 176.000 0.035 0.000 1.009 372 Q CA 2.802 58.629 55.803 0.039 0.000 0.866 372 Q CB -1.638 27.117 28.738 0.028 0.000 0.945 372 Q HN 0.261 nan 8.270 nan 0.000 0.414 373 P HA -0.179 nan 4.420 nan 0.000 0.217 373 P C 1.235 178.549 177.300 0.022 0.000 1.151 373 P CA 1.126 64.241 63.100 0.026 0.000 0.849 373 P CB -0.172 31.543 31.700 0.024 0.000 0.787 374 L N -1.013 120.224 121.223 0.024 0.000 2.093 374 L HA -0.102 4.244 4.340 0.010 0.000 0.208 374 L C 2.183 179.066 176.870 0.022 0.000 1.085 374 L CA 1.585 56.436 54.840 0.018 0.000 0.755 374 L CB -1.213 40.857 42.059 0.019 0.000 0.904 374 L HN -0.094 nan 8.230 nan 0.000 0.435 375 I N -0.558 120.030 120.570 0.029 0.000 2.142 375 I HA -0.303 3.872 4.170 0.010 0.000 0.240 375 I C 2.086 178.222 176.117 0.032 0.000 1.078 375 I CA 1.476 62.797 61.300 0.034 0.000 1.343 375 I CB -0.578 37.450 38.000 0.045 0.000 1.046 375 I HN 0.245 nan 8.210 nan 0.000 0.405 376 D N 0.693 121.111 120.400 0.030 0.000 2.149 376 D HA -0.177 4.468 4.640 0.010 0.000 0.194 376 D C 2.254 178.567 176.300 0.021 0.000 1.001 376 D CA 1.203 55.219 54.000 0.026 0.000 0.849 376 D CB -0.472 40.342 40.800 0.024 0.000 0.939 376 D HN 0.141 nan 8.370 nan 0.000 0.449 377 V N 0.338 120.263 119.914 0.018 0.000 2.261 377 V HA -0.210 3.916 4.120 0.010 0.000 0.246 377 V C 2.660 178.763 176.094 0.015 0.000 1.047 377 V CA 1.090 63.398 62.300 0.013 0.000 1.015 377 V CB -0.461 31.366 31.823 0.007 0.000 0.642 377 V HN 0.069 nan 8.190 nan 0.000 0.446 378 V N 0.265 120.190 119.914 0.019 0.000 2.332 378 V HA -0.297 3.828 4.120 0.010 0.000 0.248 378 V C 2.287 178.397 176.094 0.027 0.000 1.055 378 V CA 2.349 64.663 62.300 0.024 0.000 1.038 378 V CB -0.726 31.114 31.823 0.028 0.000 0.651 378 V HN 0.586 nan 8.190 nan 0.000 0.450 379 D N -0.311 120.106 120.400 0.029 0.000 2.123 379 D HA -0.145 4.501 4.640 0.010 0.000 0.196 379 D C 2.385 178.699 176.300 0.025 0.000 0.992 379 D CA 1.027 55.044 54.000 0.030 0.000 0.833 379 D CB -0.331 40.488 40.800 0.031 0.000 0.954 379 D HN 0.352 nan 8.370 nan 0.000 0.455 380 R N 0.059 120.572 120.500 0.021 0.000 2.139 380 R HA -0.097 4.248 4.340 0.010 0.000 0.243 380 R C 2.320 178.630 176.300 0.017 0.000 1.145 380 R CA 0.721 56.831 56.100 0.017 0.000 0.976 380 R CB -0.330 29.979 30.300 0.013 0.000 0.866 380 R HN 0.321 nan 8.270 nan 0.000 0.449 381 I N 0.073 120.654 120.570 0.019 0.000 2.852 381 I HA -0.082 4.094 4.170 0.010 0.000 0.264 381 I C 1.165 177.296 176.117 0.025 0.000 1.179 381 I CA 0.075 61.386 61.300 0.020 0.000 1.480 381 I CB 0.052 38.064 38.000 0.020 0.000 1.111 381 I HN 0.039 nan 8.210 nan 0.000 0.441 382 R N 0.000 120.516 120.500 0.027 0.000 2.786 382 R HA 0.000 4.346 4.340 0.010 0.000 0.208 382 R CA 0.000 56.118 56.100 0.030 0.000 0.921 382 R CB 0.000 30.317 30.300 0.029 0.000 0.687 382 R HN 0.000 nan 8.270 nan 0.000 0.535