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 2bam_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVEKEFITD EAKELLSKDK LIQQAYNEVK TSICSPIWPA TSKTFTINNT DATA SEQUENCE EKNCNGVVPI KELCYTLLED TYNWYREKPL DILKLEKKKG GPIDVYKEFI DATA SEQUENCE ENSELKRVGM EFETGNISSA HRSMNKLLLG LKHGEIDLAI ILMPIKQLAY DATA SEQUENCE YLTDRVTNFE ELEPYFELTE GQPFIFIGFN AEAYNSNVPL IPKGSDGMSK DATA SEQUENCE RSIKKWKDKV 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.448 32.600 -0.253 0.000 1.302 2 E N 1.035 121.251 120.200 0.025 0.000 2.288 2 E HA 0.652 5.002 4.350 0.001 0.000 0.268 2 E C -1.214 175.418 176.600 0.052 0.000 0.885 2 E CA -0.752 55.669 56.400 0.034 0.000 0.767 2 E CB 3.086 32.819 29.700 0.054 0.000 1.220 2 E HN 0.413 nan 8.360 nan 0.000 0.427 3 V N 2.558 122.482 119.914 0.017 0.000 2.333 3 V HA 0.104 4.224 4.120 0.001 0.000 0.274 3 V C 1.022 177.110 176.094 -0.009 0.000 1.028 3 V CA 0.095 62.404 62.300 0.014 0.000 0.851 3 V CB 1.172 32.981 31.823 -0.024 0.000 1.000 3 V HN 0.725 nan 8.190 nan 0.000 0.456 4 E N 3.433 123.613 120.200 -0.035 0.000 2.290 4 E HA 0.212 4.563 4.350 0.001 0.000 0.197 4 E C 0.406 176.915 176.600 -0.153 0.000 0.948 4 E CA 0.467 56.827 56.400 -0.067 0.000 0.895 4 E CB 0.571 30.242 29.700 -0.048 0.000 0.865 4 E HN 0.573 nan 8.360 nan 0.000 0.486 5 K N 0.344 120.558 120.400 -0.311 0.000 2.385 5 K HA 0.430 4.750 4.320 0.001 0.000 0.248 5 K C -1.120 175.171 176.600 -0.515 0.000 0.955 5 K CA -0.669 55.272 56.287 -0.577 0.000 0.816 5 K CB 2.521 34.288 32.500 -1.222 0.000 1.250 5 K HN -0.093 nan 8.250 nan 0.000 0.434 6 E N 2.099 122.175 120.200 -0.207 0.000 2.451 6 E HA 0.212 4.562 4.350 0.001 0.000 0.295 6 E C -2.014 174.881 176.600 0.492 0.000 0.966 6 E CA -0.569 55.966 56.400 0.225 0.000 0.808 6 E CB 1.256 31.049 29.700 0.154 0.000 1.242 6 E HN 0.509 nan 8.360 nan 0.000 0.412 7 F N 5.954 126.180 119.950 0.459 0.000 2.467 7 F HA 0.640 5.167 4.527 0.000 0.000 0.336 7 F C -1.245 174.709 175.800 0.256 0.000 1.123 7 F CA -0.655 57.544 58.000 0.332 0.000 0.964 7 F CB 0.914 40.071 39.000 0.263 0.000 1.136 7 F HN 0.371 nan 8.300 nan 0.000 0.447 8 I N 5.803 126.013 120.570 -0.601 0.000 2.439 8 I HA 0.214 4.384 4.170 0.001 0.000 0.285 8 I C -0.015 175.603 176.117 -0.832 0.000 1.021 8 I CA -0.768 60.222 61.300 -0.517 0.000 1.091 8 I CB 2.134 39.979 38.000 -0.258 0.000 1.242 8 I HN 0.632 nan 8.210 nan 0.000 0.439 9 T N 0.058 114.222 114.554 -0.650 0.000 2.734 9 T HA 0.058 4.409 4.350 0.001 0.000 0.314 9 T C 0.707 175.287 174.700 -0.199 0.000 1.057 9 T CA -0.386 61.487 62.100 -0.377 0.000 1.047 9 T CB 1.031 69.864 68.868 -0.059 0.000 0.991 9 T HN 0.449 nan 8.240 nan 0.000 0.540 10 D N 0.463 120.816 120.400 -0.078 0.000 2.219 10 D HA -0.012 4.628 4.640 0.001 0.000 0.205 10 D C 1.955 178.224 176.300 -0.051 0.000 0.970 10 D CA 0.913 54.882 54.000 -0.051 0.000 0.851 10 D CB -0.188 40.610 40.800 -0.002 0.000 0.943 10 D HN 0.692 nan 8.370 nan 0.000 0.488 11 E N 0.593 120.771 120.200 -0.036 0.000 2.152 11 E HA 0.009 4.360 4.350 0.001 0.000 0.192 11 E C 1.975 178.537 176.600 -0.064 0.000 0.983 11 E CA 0.986 57.366 56.400 -0.033 0.000 0.818 11 E CB -0.222 29.475 29.700 -0.005 0.000 0.758 11 E HN 0.238 nan 8.360 nan 0.000 0.467 12 A N 0.850 123.616 122.820 -0.090 0.000 1.930 12 A HA -0.102 4.218 4.320 0.001 0.000 0.215 12 A C 1.841 179.329 177.584 -0.161 0.000 1.176 12 A CA 1.018 52.978 52.037 -0.128 0.000 0.632 12 A CB -0.144 18.770 19.000 -0.145 0.000 0.819 12 A HN 0.044 nan 8.150 nan 0.000 0.445 13 K N -0.278 120.029 120.400 -0.155 0.000 2.032 13 K HA -0.208 4.112 4.320 0.001 0.000 0.209 13 K C 2.089 178.613 176.600 -0.127 0.000 1.048 13 K CA 1.699 57.893 56.287 -0.155 0.000 0.927 13 K CB -0.172 32.256 32.500 -0.120 0.000 0.712 13 K HN 0.659 nan 8.250 nan 0.000 0.441 14 E N 1.061 121.204 120.200 -0.095 0.000 2.058 14 E HA -0.203 4.148 4.350 0.001 0.000 0.194 14 E C 2.043 178.591 176.600 -0.086 0.000 0.997 14 E CA 1.062 57.417 56.400 -0.076 0.000 0.801 14 E CB -0.010 29.657 29.700 -0.055 0.000 0.746 14 E HN 0.204 nan 8.360 nan 0.000 0.450 15 L N 0.422 121.587 121.223 -0.097 0.000 2.046 15 L HA -0.199 4.142 4.340 0.001 0.000 0.208 15 L C 2.524 179.317 176.870 -0.129 0.000 1.077 15 L CA 0.841 55.619 54.840 -0.104 0.000 0.747 15 L CB -0.277 41.716 42.059 -0.109 0.000 0.896 15 L HN 0.286 nan 8.230 nan 0.000 0.432 16 L N -0.624 120.499 121.223 -0.167 0.000 2.362 16 L HA -0.162 4.178 4.340 0.001 0.000 0.219 16 L C 2.650 179.429 176.870 -0.152 0.000 1.134 16 L CA 1.247 55.964 54.840 -0.205 0.000 0.807 16 L CB -0.311 41.554 42.059 -0.323 0.000 0.927 16 L HN 0.413 nan 8.230 nan 0.000 0.447 17 S N -1.134 114.495 115.700 -0.118 0.000 2.468 17 S HA -0.019 4.451 4.470 0.001 0.000 0.226 17 S C 1.814 176.373 174.600 -0.068 0.000 1.051 17 S CA -0.081 58.068 58.200 -0.086 0.000 0.943 17 S CB 0.086 63.242 63.200 -0.073 0.000 0.810 17 S HN 0.300 nan 8.310 nan 0.000 0.509 18 K N 0.745 121.105 120.400 -0.067 0.000 2.323 18 K HA 0.260 4.580 4.320 0.001 0.000 0.197 18 K C -0.333 176.234 176.600 -0.056 0.000 1.043 18 K CA 0.479 56.734 56.287 -0.053 0.000 0.997 18 K CB 0.095 32.567 32.500 -0.046 0.000 0.807 18 K HN 0.384 nan 8.250 nan 0.000 0.497 19 D N 0.539 120.896 120.400 -0.072 0.000 2.381 19 D HA 0.075 4.716 4.640 0.001 0.000 0.235 19 D C 0.210 176.457 176.300 -0.090 0.000 1.068 19 D CA -0.437 53.518 54.000 -0.076 0.000 0.832 19 D CB 1.081 41.831 40.800 -0.084 0.000 1.101 19 D HN -0.161 nan 8.370 nan 0.000 0.515 20 K N 3.010 123.367 120.400 -0.072 0.000 2.283 20 K HA 0.006 4.327 4.320 0.001 0.000 0.202 20 K C 1.506 178.043 176.600 -0.104 0.000 1.048 20 K CA 0.800 57.044 56.287 -0.071 0.000 0.948 20 K CB -0.178 32.298 32.500 -0.041 0.000 0.742 20 K HN 0.469 nan 8.250 nan 0.000 0.458 21 L N 0.298 121.447 121.223 -0.123 0.000 2.109 21 L HA -0.015 4.325 4.340 0.001 0.000 0.207 21 L C 1.897 178.515 176.870 -0.420 0.000 1.086 21 L CA 0.591 55.310 54.840 -0.201 0.000 0.760 21 L CB -0.275 41.723 42.059 -0.102 0.000 0.910 21 L HN 0.118 nan 8.230 nan 0.000 0.437 22 I N -0.277 120.116 120.570 -0.296 0.000 2.439 22 I HA -0.229 3.941 4.170 0.001 0.000 0.251 22 I C 2.437 178.413 176.117 -0.234 0.000 1.139 22 I CA 1.321 62.441 61.300 -0.299 0.000 1.438 22 I CB -0.926 36.956 38.000 -0.198 0.000 1.085 22 I HN 0.407 nan 8.210 nan 0.000 0.427 23 Q N 0.046 119.740 119.800 -0.177 0.000 2.119 23 Q HA -0.233 4.107 4.340 0.001 0.000 0.201 23 Q C 2.194 178.148 176.000 -0.077 0.000 0.972 23 Q CA 1.270 57.013 55.803 -0.099 0.000 0.847 23 Q CB -0.120 28.571 28.738 -0.078 0.000 0.903 23 Q HN 0.551 nan 8.270 nan 0.000 0.433 24 Q N 0.241 119.942 119.800 -0.165 0.000 2.123 24 Q HA -0.138 4.203 4.340 0.001 0.000 0.199 24 Q C 2.008 177.887 176.000 -0.201 0.000 0.966 24 Q CA 1.104 56.818 55.803 -0.148 0.000 0.845 24 Q CB -0.071 28.601 28.738 -0.110 0.000 0.907 24 Q HN 0.348 nan 8.270 nan 0.000 0.439 25 A N 0.307 122.826 122.820 -0.503 0.000 1.883 25 A HA -0.240 4.080 4.320 0.001 0.000 0.217 25 A C 1.916 179.527 177.584 0.045 0.000 1.186 25 A CA 1.552 53.365 52.037 -0.375 0.000 0.624 25 A CB -1.185 17.378 19.000 -0.728 0.000 0.822 25 A HN 0.671 nan 8.150 nan 0.000 0.444 26 Y N 1.181 121.392 120.300 -0.148 0.000 2.181 26 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 26 Y C 2.041 177.875 175.900 -0.110 0.000 1.146 26 Y CA 2.210 60.244 58.100 -0.110 0.000 1.164 26 Y CB -0.630 37.759 38.460 -0.118 0.000 0.982 26 Y HN 0.447 nan 8.280 nan 0.000 0.515 27 N N -0.203 118.444 118.700 -0.088 0.000 2.309 27 N HA -0.125 4.615 4.740 0.001 0.000 0.182 27 N C 1.557 176.917 175.510 -0.249 0.000 1.018 27 N CA 1.273 54.217 53.050 -0.176 0.000 0.876 27 N CB -0.050 38.394 38.487 -0.073 0.000 0.972 27 N HN 0.514 nan 8.380 nan 0.000 0.434 28 E N -0.024 120.005 120.200 -0.284 0.000 2.076 28 E HA -0.067 4.283 4.350 0.001 0.000 0.190 28 E C 1.797 178.209 176.600 -0.313 0.000 0.979 28 E CA 0.697 56.777 56.400 -0.532 0.000 0.807 28 E CB 0.122 29.557 29.700 -0.442 0.000 0.761 28 E HN 0.129 nan 8.360 nan 0.000 0.454 29 V N 1.685 121.417 119.914 -0.303 0.000 2.307 29 V HA -0.256 3.864 4.120 0.001 0.000 0.245 29 V C 2.348 178.230 176.094 -0.353 0.000 1.045 29 V CA 1.857 63.925 62.300 -0.386 0.000 1.024 29 V CB -0.363 31.250 31.823 -0.350 0.000 0.651 29 V HN 0.114 nan 8.190 nan 0.000 0.449 30 K N 0.429 120.582 120.400 -0.412 0.000 2.032 30 K HA -0.182 4.139 4.320 0.001 0.000 0.209 30 K C 2.075 178.538 176.600 -0.228 0.000 1.048 30 K CA 2.325 58.381 56.287 -0.384 0.000 0.927 30 K CB -0.752 31.447 32.500 -0.501 0.000 0.712 30 K HN 0.509 nan 8.250 nan 0.000 0.441 31 T N -0.224 114.236 114.554 -0.158 0.000 2.867 31 T HA -0.043 4.307 4.350 0.001 0.000 0.268 31 T C 1.905 176.587 174.700 -0.030 0.000 1.057 31 T CA 1.435 63.508 62.100 -0.045 0.000 1.136 31 T CB -0.203 68.708 68.868 0.072 0.000 0.874 31 T HN 0.177 nan 8.240 nan 0.000 0.466 32 S N 1.109 116.779 115.700 -0.051 0.000 2.371 32 S HA 0.040 4.511 4.470 0.001 0.000 0.224 32 S C 1.870 176.363 174.600 -0.177 0.000 1.029 32 S CA 0.420 58.574 58.200 -0.077 0.000 0.978 32 S CB -0.285 62.852 63.200 -0.104 0.000 0.833 32 S HN 0.312 nan 8.310 nan 0.000 0.466 33 I N 0.799 121.207 120.570 -0.270 0.000 3.111 33 I HA 0.014 4.185 4.170 0.001 0.000 0.272 33 I C 1.303 177.231 176.117 -0.315 0.000 1.268 33 I CA 0.526 61.595 61.300 -0.385 0.000 1.467 33 I CB -0.314 37.419 38.000 -0.445 0.000 1.087 33 I HN 0.258 nan 8.210 nan 0.000 0.467 34 C N -0.352 118.834 119.300 -0.191 0.000 2.780 34 C HA 0.134 4.594 4.460 0.001 0.000 0.267 34 C C 2.851 177.796 174.990 -0.074 0.000 1.266 34 C CA 0.562 59.506 59.018 -0.123 0.000 1.709 34 C CB -1.355 26.337 27.740 -0.079 0.000 1.975 34 C HN 0.651 nan 8.230 nan 0.000 0.582 35 S N 1.402 117.059 115.700 -0.072 0.000 2.402 35 S HA -0.016 4.454 4.470 0.001 0.000 0.229 35 S C -1.884 172.727 174.600 0.019 0.000 1.021 35 S CA 0.518 58.705 58.200 -0.022 0.000 0.974 35 S CB -1.724 61.463 63.200 -0.022 0.000 0.800 35 S HN 0.398 nan 8.310 nan 0.000 0.484 36 P HA 0.302 nan 4.420 nan 0.000 0.265 36 P C -0.622 176.885 177.300 0.345 0.000 1.193 36 P CA 0.091 63.273 63.100 0.138 0.000 0.765 36 P CB 0.325 32.014 31.700 -0.018 0.000 0.823 37 I N -0.710 120.125 120.570 0.442 0.000 2.656 37 I HA 0.480 4.650 4.170 0.001 0.000 0.292 37 I C -0.033 176.165 176.117 0.135 0.000 1.144 37 I CA -1.042 60.453 61.300 0.325 0.000 1.038 37 I CB 1.290 39.358 38.000 0.113 0.000 1.244 37 I HN 0.384 nan 8.210 nan 0.000 0.420 38 W N 5.496 126.446 121.300 -0.583 0.000 1.622 38 W HA 0.264 4.925 4.660 0.001 0.000 0.567 38 W C -1.468 174.869 176.519 -0.303 0.000 1.934 38 W CA -0.522 56.396 57.345 -0.712 0.000 2.156 38 W CB -0.076 28.739 29.460 -1.075 0.000 2.573 38 W HN 0.390 nan 8.180 nan 0.000 0.828 39 P HA -0.253 nan 4.420 nan 0.000 0.169 39 P C 0.109 177.058 177.300 -0.584 0.000 0.878 39 P CA 1.584 64.127 63.100 -0.928 0.000 0.999 39 P CB -1.134 30.260 31.700 -0.510 0.000 1.234 40 A N 4.216 126.675 122.820 -0.602 0.000 2.054 40 A HA -0.331 3.989 4.320 0.001 0.000 0.225 40 A C 2.130 179.594 177.584 -0.201 0.000 1.209 40 A CA 2.935 54.786 52.037 -0.310 0.000 0.678 40 A CB -1.535 17.316 19.000 -0.248 0.000 0.823 40 A HN 0.559 nan 8.150 nan 0.000 0.484 41 T N -3.331 111.094 114.554 -0.214 0.000 3.014 41 T HA 0.166 4.516 4.350 0.001 0.000 0.263 41 T C 1.172 175.798 174.700 -0.123 0.000 1.078 41 T CA 0.844 62.858 62.100 -0.144 0.000 1.135 41 T CB -0.508 68.278 68.868 -0.136 0.000 0.895 41 T HN 0.476 nan 8.240 nan 0.000 0.480 42 S N 1.522 117.128 115.700 -0.156 0.000 2.576 42 S HA 0.112 4.583 4.470 0.001 0.000 0.272 42 S C 1.540 176.101 174.600 -0.065 0.000 1.352 42 S CA -0.200 57.933 58.200 -0.113 0.000 1.021 42 S CB 0.874 63.991 63.200 -0.139 0.000 0.887 42 S HN 0.683 nan 8.310 nan 0.000 0.542 43 K N 1.348 121.726 120.400 -0.037 0.000 2.044 43 K HA -0.007 4.313 4.320 0.001 0.000 0.204 43 K C 0.800 177.409 176.600 0.016 0.000 1.049 43 K CA 1.335 57.616 56.287 -0.010 0.000 0.945 43 K CB -0.706 31.791 32.500 -0.004 0.000 0.724 43 K HN 0.714 nan 8.250 nan 0.000 0.440 44 T N -2.360 112.211 114.554 0.028 0.000 2.841 44 T HA 0.397 4.747 4.350 0.001 0.000 0.276 44 T C -0.742 174.032 174.700 0.123 0.000 1.003 44 T CA -0.947 61.203 62.100 0.082 0.000 0.995 44 T CB 0.835 69.752 68.868 0.081 0.000 1.260 44 T HN 0.140 nan 8.240 nan 0.000 0.581 45 F N 1.919 121.896 119.950 0.045 0.000 2.335 45 F HA 0.482 5.009 4.527 0.000 0.000 0.365 45 F C -0.162 175.668 175.800 0.049 0.000 1.122 45 F CA -0.396 57.654 58.000 0.083 0.000 1.151 45 F CB 0.225 39.267 39.000 0.070 0.000 1.282 45 F HN 0.586 nan 8.300 nan 0.000 0.513 46 T N 7.531 122.051 114.554 -0.056 0.000 2.771 46 T HA 0.439 4.789 4.350 0.001 0.000 0.281 46 T C -0.547 174.080 174.700 -0.121 0.000 0.982 46 T CA -0.384 61.696 62.100 -0.034 0.000 0.978 46 T CB 1.290 70.148 68.868 -0.016 0.000 0.930 46 T HN 0.527 nan 8.240 nan 0.000 0.447 47 I N 3.584 124.057 120.570 -0.161 0.000 2.377 47 I HA 0.338 4.509 4.170 0.001 0.000 0.293 47 I C 0.223 176.237 176.117 -0.173 0.000 0.987 47 I CA -0.750 60.434 61.300 -0.193 0.000 1.185 47 I CB 0.974 38.871 38.000 -0.171 0.000 1.341 47 I HN 0.463 nan 8.210 nan 0.000 0.455 48 N N 5.739 124.380 118.700 -0.098 0.000 2.440 48 N HA -0.048 4.693 4.740 0.001 0.000 0.265 48 N C -0.167 175.297 175.510 -0.077 0.000 1.239 48 N CA 0.253 53.282 53.050 -0.036 0.000 0.909 48 N CB 0.412 38.909 38.487 0.016 0.000 1.066 48 N HN 0.749 nan 8.380 nan 0.000 0.474 49 N N 1.774 120.410 118.700 -0.106 0.000 2.234 49 N HA -0.051 4.689 4.740 0.001 0.000 0.227 49 N C 1.019 176.608 175.510 0.131 0.000 1.151 49 N CA -0.043 52.848 53.050 -0.266 0.000 0.865 49 N CB -0.410 37.800 38.487 -0.462 0.000 1.066 49 N HN 0.510 nan 8.380 nan 0.000 0.515 50 T N -2.061 112.580 114.554 0.145 0.000 2.665 50 T HA -0.114 4.236 4.350 0.001 0.000 0.268 50 T C 0.447 175.283 174.700 0.226 0.000 1.035 50 T CA 1.204 63.401 62.100 0.161 0.000 1.151 50 T CB -0.080 68.853 68.868 0.109 0.000 0.862 50 T HN 0.361 nan 8.240 nan 0.000 0.438 51 E N -0.480 119.887 120.200 0.278 0.000 2.445 51 E HA 0.464 4.815 4.350 0.001 0.000 0.273 51 E C -1.158 175.566 176.600 0.206 0.000 0.961 51 E CA -1.118 55.415 56.400 0.223 0.000 0.807 51 E CB 1.874 31.640 29.700 0.111 0.000 1.362 51 E HN 0.125 nan 8.360 nan 0.000 0.453 52 K N 1.021 121.417 120.400 -0.007 0.000 2.326 52 K HA 0.060 4.381 4.320 0.001 0.000 0.275 52 K C -0.449 176.008 176.600 -0.239 0.000 1.018 52 K CA 0.417 56.471 56.287 -0.389 0.000 0.962 52 K CB 0.037 32.239 32.500 -0.496 0.000 0.953 52 K HN 0.626 nan 8.250 nan 0.000 0.475 53 N N 1.638 120.165 118.700 -0.288 0.000 2.678 53 N HA -0.291 4.450 4.740 0.001 0.000 0.249 53 N C 0.776 176.269 175.510 -0.027 0.000 1.119 53 N CA 0.705 53.676 53.050 -0.131 0.000 0.718 53 N CB -2.077 36.322 38.487 -0.146 0.000 1.060 53 N HN 0.765 nan 8.380 nan 0.000 0.552 54 C N -1.927 117.399 119.300 0.043 0.000 2.472 54 C HA 0.119 4.579 4.460 0.001 0.000 0.278 54 C C 0.733 175.742 174.990 0.031 0.000 1.447 54 C CA -0.598 58.454 59.018 0.056 0.000 1.773 54 C CB -0.719 27.084 27.740 0.106 0.000 1.793 54 C HN 0.329 nan 8.230 nan 0.000 0.544 55 N N 0.915 119.629 118.700 0.024 0.000 2.319 55 N HA 0.498 5.239 4.740 0.001 0.000 0.305 55 N C 0.067 175.554 175.510 -0.039 0.000 1.103 55 N CA 0.165 53.195 53.050 -0.034 0.000 0.815 55 N CB 1.794 40.238 38.487 -0.072 0.000 1.288 55 N HN 0.456 nan 8.380 nan 0.000 0.493 56 G N -0.636 108.125 108.800 -0.066 0.000 2.572 56 G HA2 0.313 4.273 3.960 0.001 0.000 0.261 56 G HA3 0.313 4.273 3.960 0.001 0.000 0.261 56 G C 1.073 175.942 174.900 -0.052 0.000 1.197 56 G CA -0.504 44.568 45.100 -0.047 0.000 0.870 56 G HN 0.378 nan 8.290 nan 0.000 0.548 57 V N -0.951 118.946 119.914 -0.028 0.000 3.644 57 V HA 0.069 4.190 4.120 0.001 0.000 0.267 57 V C 2.174 178.242 176.094 -0.044 0.000 1.277 57 V CA 0.870 63.157 62.300 -0.021 0.000 1.096 57 V CB -0.188 31.637 31.823 0.002 0.000 0.828 57 V HN 0.375 nan 8.190 nan 0.000 0.446 58 V N 1.071 120.965 119.914 -0.033 0.000 2.295 58 V HA -0.060 4.060 4.120 0.001 0.000 0.246 58 V C 0.409 176.493 176.094 -0.017 0.000 1.049 58 V CA 2.730 65.016 62.300 -0.024 0.000 1.024 58 V CB -1.872 29.956 31.823 0.007 0.000 0.648 58 V HN 0.500 nan 8.190 nan 0.000 0.447 59 P HA -0.067 nan 4.420 nan 0.000 0.222 59 P C 1.721 179.072 177.300 0.085 0.000 1.147 59 P CA 1.226 64.368 63.100 0.070 0.000 0.790 59 P CB -0.101 31.656 31.700 0.095 0.000 0.780 60 I N -0.509 120.077 120.570 0.027 0.000 2.423 60 I HA -0.246 3.924 4.170 0.001 0.000 0.254 60 I C 1.733 177.784 176.117 -0.110 0.000 1.151 60 I CA 1.572 62.907 61.300 0.059 0.000 1.421 60 I CB -0.476 37.539 38.000 0.026 0.000 1.079 60 I HN 0.018 nan 8.210 nan 0.000 0.431 61 K N -0.082 120.157 120.400 -0.268 0.000 2.356 61 K HA -0.002 4.318 4.320 0.001 0.000 0.195 61 K C 1.806 178.253 176.600 -0.255 0.000 1.037 61 K CA 0.092 56.038 56.287 -0.568 0.000 1.014 61 K CB 0.124 31.999 32.500 -1.043 0.000 0.815 61 K HN 0.088 nan 8.250 nan 0.000 0.507 62 E N 1.565 121.757 120.200 -0.013 0.000 2.048 62 E HA -0.203 4.148 4.350 0.001 0.000 0.202 62 E C 1.946 178.603 176.600 0.095 0.000 1.021 62 E CA 1.378 57.840 56.400 0.103 0.000 0.825 62 E CB -0.229 29.539 29.700 0.112 0.000 0.756 62 E HN 0.301 nan 8.360 nan 0.000 0.454 63 L N 0.027 121.288 121.223 0.063 0.000 2.093 63 L HA -0.171 4.170 4.340 0.001 0.000 0.208 63 L C 2.903 179.785 176.870 0.021 0.000 1.085 63 L CA 0.970 55.838 54.840 0.047 0.000 0.755 63 L CB -0.537 41.554 42.059 0.054 0.000 0.904 63 L HN 0.267 nan 8.230 nan 0.000 0.435 64 C N -0.604 118.687 119.300 -0.015 0.000 2.429 64 C HA -0.211 4.250 4.460 0.001 0.000 0.277 64 C C 2.839 177.844 174.990 0.025 0.000 1.262 64 C CA 0.497 59.489 59.018 -0.042 0.000 1.733 64 C CB -0.666 27.057 27.740 -0.029 0.000 2.010 64 C HN 0.462 nan 8.230 nan 0.000 0.483 65 Y N 1.463 121.802 120.300 0.066 0.000 2.163 65 Y HA -0.073 4.477 4.550 0.001 0.000 0.288 65 Y C 2.934 178.848 175.900 0.022 0.000 1.136 65 Y CA 2.095 60.225 58.100 0.051 0.000 1.147 65 Y CB -1.405 37.086 38.460 0.051 0.000 0.987 65 Y HN 0.290 nan 8.280 nan 0.000 0.509 66 T N 0.435 115.102 114.554 0.188 0.000 2.803 66 T HA -0.184 4.166 4.350 0.001 0.000 0.269 66 T C 2.003 176.719 174.700 0.025 0.000 1.052 66 T CA 1.368 63.521 62.100 0.088 0.000 1.136 66 T CB -0.577 68.329 68.868 0.063 0.000 0.864 66 T HN 0.136 nan 8.240 nan 0.000 0.467 67 L N 0.343 121.568 121.223 0.003 0.000 2.095 67 L HA 0.202 4.543 4.340 0.001 0.000 0.204 67 L C 2.097 178.928 176.870 -0.066 0.000 1.080 67 L CA 1.331 56.117 54.840 -0.089 0.000 0.759 67 L CB -0.412 41.599 42.059 -0.081 0.000 0.914 67 L HN 0.216 nan 8.230 nan 0.000 0.439 68 L N -0.895 120.358 121.223 0.051 0.000 2.056 68 L HA -0.188 4.153 4.340 0.001 0.000 0.207 68 L C 2.402 179.412 176.870 0.232 0.000 1.078 68 L CA 1.376 56.279 54.840 0.104 0.000 0.749 68 L CB -0.442 41.525 42.059 -0.153 0.000 0.901 68 L HN 0.326 nan 8.230 nan 0.000 0.433 69 E N -0.199 120.083 120.200 0.137 0.000 2.021 69 E HA -0.163 4.188 4.350 0.001 0.000 0.189 69 E C 1.726 178.333 176.600 0.012 0.000 0.980 69 E CA 1.194 57.642 56.400 0.080 0.000 0.803 69 E CB 0.023 29.758 29.700 0.058 0.000 0.766 69 E HN 0.406 nan 8.360 nan 0.000 0.449 70 D N -0.246 120.151 120.400 -0.005 0.000 2.162 70 D HA -0.052 4.589 4.640 0.001 0.000 0.203 70 D C 1.768 178.025 176.300 -0.072 0.000 0.967 70 D CA 1.125 55.103 54.000 -0.037 0.000 0.840 70 D CB -0.149 40.631 40.800 -0.033 0.000 0.972 70 D HN 0.060 nan 8.370 nan 0.000 0.482 71 T N -0.592 113.873 114.554 -0.149 0.000 2.953 71 T HA -0.021 4.329 4.350 0.001 0.000 0.247 71 T C 1.128 175.718 174.700 -0.184 0.000 1.029 71 T CA 0.434 62.365 62.100 -0.281 0.000 1.144 71 T CB -0.039 68.475 68.868 -0.590 0.000 0.870 71 T HN 0.089 nan 8.240 nan 0.000 0.446 72 Y N 1.660 122.031 120.300 0.117 0.000 2.457 72 Y HA 0.333 4.884 4.550 0.000 0.000 0.263 72 Y C 0.798 176.783 175.900 0.143 0.000 1.164 72 Y CA -1.257 56.964 58.100 0.202 0.000 1.274 72 Y CB -0.561 38.127 38.460 0.380 0.000 1.097 72 Y HN 0.139 nan 8.280 nan 0.000 0.523 73 N N -1.781 117.011 118.700 0.154 0.000 2.754 73 N HA -0.209 4.531 4.740 0.001 0.000 0.248 73 N C -1.047 174.335 175.510 -0.213 0.000 1.093 73 N CA 0.691 53.691 53.050 -0.084 0.000 0.699 73 N CB -1.683 36.738 38.487 -0.109 0.000 1.016 73 N HN 0.358 nan 8.380 nan 0.000 0.552 74 W N 0.484 121.668 121.300 -0.193 0.000 2.251 74 W HA 0.446 5.106 4.660 0.001 0.000 0.329 74 W C 0.971 177.347 176.519 -0.238 0.000 1.234 74 W CA 0.030 57.299 57.345 -0.127 0.000 1.228 74 W CB 0.297 29.779 29.460 0.037 0.000 1.135 74 W HN 0.011 nan 8.180 nan 0.000 0.576 75 Y N 1.860 122.402 120.300 0.403 0.000 2.496 75 Y HA 0.543 5.094 4.550 0.001 0.000 0.331 75 Y C 0.619 176.730 175.900 0.352 0.000 1.140 75 Y CA -1.037 57.302 58.100 0.398 0.000 1.166 75 Y CB 1.087 39.919 38.460 0.621 0.000 1.249 75 Y HN -0.000 nan 8.280 nan 0.000 0.479 76 R N 1.165 121.921 120.500 0.428 0.000 2.589 76 R HA 0.290 4.631 4.340 0.001 0.000 0.293 76 R C -0.763 175.678 176.300 0.235 0.000 0.963 76 R CA -0.925 55.322 56.100 0.246 0.000 0.905 76 R CB 1.174 31.528 30.300 0.091 0.000 1.144 76 R HN 0.850 nan 8.270 nan 0.000 0.459 77 E N 0.516 120.804 120.200 0.147 0.000 2.266 77 E HA -0.205 4.145 4.350 0.001 0.000 0.209 77 E C -0.803 175.828 176.600 0.051 0.000 1.286 77 E CA 0.446 56.901 56.400 0.091 0.000 0.677 77 E CB -0.668 29.084 29.700 0.086 0.000 1.173 77 E HN 0.264 nan 8.360 nan 0.000 0.384 78 K N 2.371 122.709 120.400 -0.103 0.000 2.284 78 K HA 0.220 4.541 4.320 0.001 0.000 0.287 78 K C -2.365 174.027 176.600 -0.346 0.000 1.081 78 K CA -2.117 53.882 56.287 -0.480 0.000 0.910 78 K CB 0.770 32.657 32.500 -1.022 0.000 1.088 78 K HN -0.035 nan 8.250 nan 0.000 0.478 79 P HA 0.088 nan 4.420 nan 0.000 0.279 79 P C -0.665 176.512 177.300 -0.205 0.000 1.239 79 P CA -0.262 62.749 63.100 -0.148 0.000 0.789 79 P CB 0.890 32.551 31.700 -0.065 0.000 0.933 80 L N 2.966 124.100 121.223 -0.148 0.000 2.326 80 L HA 0.161 4.502 4.340 0.001 0.000 0.278 80 L C 1.556 178.361 176.870 -0.109 0.000 1.092 80 L CA -0.424 54.332 54.840 -0.140 0.000 0.810 80 L CB 0.422 42.425 42.059 -0.094 0.000 1.153 80 L HN 0.272 nan 8.230 nan 0.000 0.439 81 D N 1.714 122.051 120.400 -0.105 0.000 2.117 81 D HA -0.196 4.444 4.640 0.001 0.000 0.197 81 D C 1.844 178.080 176.300 -0.108 0.000 0.987 81 D CA 1.245 55.194 54.000 -0.086 0.000 0.829 81 D CB 0.098 40.858 40.800 -0.067 0.000 0.961 81 D HN 0.538 nan 8.370 nan 0.000 0.460 82 I N 0.361 120.836 120.570 -0.158 0.000 2.335 82 I HA -0.219 3.951 4.170 0.001 0.000 0.251 82 I C 1.887 177.917 176.117 -0.145 0.000 1.129 82 I CA 1.266 62.420 61.300 -0.243 0.000 1.402 82 I CB 0.004 37.738 38.000 -0.444 0.000 1.069 82 I HN -0.026 nan 8.210 nan 0.000 0.424 83 L N -0.498 120.666 121.223 -0.098 0.000 2.200 83 L HA -0.022 4.318 4.340 0.001 0.000 0.200 83 L C 2.480 179.322 176.870 -0.047 0.000 1.072 83 L CA 0.916 55.721 54.840 -0.059 0.000 0.787 83 L CB -0.730 41.305 42.059 -0.041 0.000 0.957 83 L HN 0.108 nan 8.230 nan 0.000 0.459 84 K N 0.503 120.873 120.400 -0.050 0.000 2.103 84 K HA -0.065 4.256 4.320 0.001 0.000 0.204 84 K C 1.989 178.569 176.600 -0.033 0.000 1.052 84 K CA 1.018 57.284 56.287 -0.036 0.000 0.945 84 K CB 0.246 32.726 32.500 -0.034 0.000 0.722 84 K HN 0.195 nan 8.250 nan 0.000 0.443 85 L N -0.510 120.687 121.223 -0.043 0.000 2.265 85 L HA 0.071 4.411 4.340 0.001 0.000 0.195 85 L C 2.546 179.393 176.870 -0.039 0.000 1.083 85 L CA 0.589 55.408 54.840 -0.036 0.000 0.798 85 L CB -0.470 41.568 42.059 -0.035 0.000 0.989 85 L HN 0.219 nan 8.230 nan 0.000 0.472 86 E N 1.044 121.210 120.200 -0.057 0.000 2.016 86 E HA -0.168 4.182 4.350 0.001 0.000 0.190 86 E C 1.935 178.509 176.600 -0.043 0.000 0.985 86 E CA 1.102 57.469 56.400 -0.055 0.000 0.802 86 E CB 0.267 29.915 29.700 -0.086 0.000 0.762 86 E HN 0.277 nan 8.360 nan 0.000 0.448 87 K N 0.156 120.526 120.400 -0.050 0.000 2.361 87 K HA 0.049 4.369 4.320 0.001 0.000 0.196 87 K C -0.049 176.538 176.600 -0.022 0.000 1.039 87 K CA 0.220 56.488 56.287 -0.032 0.000 1.001 87 K CB 0.263 32.744 32.500 -0.033 0.000 0.795 87 K HN 0.031 nan 8.250 nan 0.000 0.495 88 K N 1.143 121.527 120.400 -0.026 0.000 3.156 88 K HA -0.220 4.100 4.320 0.001 0.000 0.266 88 K C -0.567 176.025 176.600 -0.012 0.000 0.966 88 K CA 0.567 56.843 56.287 -0.018 0.000 0.719 88 K CB -1.058 31.434 32.500 -0.013 0.000 1.333 88 K HN -0.014 nan 8.250 nan 0.000 0.468 89 K N -0.023 120.369 120.400 -0.013 0.000 2.570 89 K HA 0.572 4.893 4.320 0.001 0.000 0.256 89 K C -0.794 175.803 176.600 -0.005 0.000 0.939 89 K CA 0.448 56.732 56.287 -0.006 0.000 0.833 89 K CB 1.976 34.474 32.500 -0.003 0.000 1.318 89 K HN 0.439 nan 8.250 nan 0.000 0.433 90 G N 1.144 109.945 108.800 0.001 0.000 2.640 90 G HA2 0.326 4.287 3.960 0.001 0.000 0.686 90 G HA3 0.326 4.287 3.960 0.001 0.000 0.686 90 G C -0.102 174.800 174.900 0.003 0.000 1.229 90 G CA -0.433 44.670 45.100 0.005 0.000 0.796 90 G HN 0.864 nan 8.290 nan 0.000 0.654 91 G N 1.354 110.161 108.800 0.011 0.000 2.588 91 G HA2 0.840 4.801 3.960 0.001 0.000 0.281 91 G HA3 0.840 4.801 3.960 0.001 0.000 0.281 91 G C -1.516 173.386 174.900 0.003 0.000 1.236 91 G CA -0.368 44.738 45.100 0.011 0.000 0.969 91 G HN 0.725 nan 8.290 nan 0.000 0.504 92 P HA 0.361 nan 4.420 nan 0.000 0.293 92 P C -0.274 177.026 177.300 0.001 0.000 1.304 92 P CA -0.534 62.554 63.100 -0.020 0.000 0.767 92 P CB 1.329 33.019 31.700 -0.016 0.000 1.247 93 I N 0.268 120.826 120.570 -0.020 0.000 2.499 93 I HA 0.045 4.215 4.170 0.001 0.000 0.296 93 I C 1.810 177.976 176.117 0.081 0.000 0.992 93 I CA 0.027 61.348 61.300 0.034 0.000 1.297 93 I CB 0.760 38.773 38.000 0.021 0.000 1.410 93 I HN 0.363 nan 8.210 nan 0.000 0.507 94 D N 3.664 124.142 120.400 0.131 0.000 2.078 94 D HA -0.089 4.552 4.640 0.001 0.000 0.193 94 D C 0.105 176.524 176.300 0.198 0.000 0.990 94 D CA 1.575 55.671 54.000 0.161 0.000 0.827 94 D CB 0.387 41.327 40.800 0.233 0.000 0.975 94 D HN 0.159 nan 8.370 nan 0.000 0.451 95 V N -0.513 119.567 119.914 0.278 0.000 2.876 95 V HA 0.490 4.610 4.120 0.001 0.000 0.312 95 V C -1.021 175.380 176.094 0.512 0.000 1.085 95 V CA -1.052 61.483 62.300 0.391 0.000 0.945 95 V CB 1.987 34.041 31.823 0.385 0.000 1.017 95 V HN 0.175 nan 8.190 nan 0.000 0.428 96 Y N 2.562 123.097 120.300 0.392 0.000 2.552 96 Y HA 0.721 5.272 4.550 0.001 0.000 0.337 96 Y C -0.874 175.060 175.900 0.056 0.000 1.094 96 Y CA -0.772 57.432 58.100 0.174 0.000 1.028 96 Y CB 1.990 40.390 38.460 -0.100 0.000 1.321 96 Y HN 0.727 nan 8.280 nan 0.000 0.456 97 K N 3.684 123.509 120.400 -0.958 0.000 2.562 97 K HA 0.381 4.701 4.320 0.001 0.000 0.267 97 K C -1.927 174.006 176.600 -1.111 0.000 0.938 97 K CA -0.635 55.032 56.287 -1.034 0.000 0.840 97 K CB 1.879 33.276 32.500 -1.838 0.000 1.390 97 K HN 0.790 nan 8.250 nan 0.000 0.428 98 E N 3.187 122.960 120.200 -0.712 0.000 2.151 98 E HA 0.274 4.625 4.350 0.001 0.000 0.275 98 E C -1.140 175.177 176.600 -0.472 0.000 0.936 98 E CA -0.631 55.510 56.400 -0.432 0.000 0.777 98 E CB 1.178 30.812 29.700 -0.110 0.000 1.108 98 E HN 0.260 nan 8.360 nan 0.000 0.401 99 F N 2.803 122.612 119.950 -0.235 0.000 2.420 99 F HA 0.458 4.985 4.527 0.001 0.000 0.342 99 F C 0.311 176.054 175.800 -0.095 0.000 1.113 99 F CA -0.553 57.347 58.000 -0.167 0.000 1.059 99 F CB 0.919 39.816 39.000 -0.173 0.000 1.128 99 F HN 0.226 nan 8.300 nan 0.000 0.475 100 I N 2.681 123.294 120.570 0.072 0.000 2.582 100 I HA 0.363 4.533 4.170 0.001 0.000 0.292 100 I C -0.857 175.289 176.117 0.050 0.000 1.066 100 I CA -0.606 60.722 61.300 0.047 0.000 1.053 100 I CB 2.310 40.318 38.000 0.014 0.000 1.241 100 I HN 0.496 nan 8.210 nan 0.000 0.421 101 E N 6.186 126.409 120.200 0.039 0.000 2.528 101 E HA 0.280 4.631 4.350 0.001 0.000 0.277 101 E C -0.825 175.787 176.600 0.019 0.000 0.980 101 E CA -0.211 56.206 56.400 0.029 0.000 0.796 101 E CB 0.862 30.579 29.700 0.029 0.000 1.427 101 E HN 0.768 nan 8.360 nan 0.000 0.394 102 N N 0.362 119.071 118.700 0.016 0.000 1.404 102 N HA -0.279 4.462 4.740 0.001 0.000 0.158 102 N C 1.113 176.630 175.510 0.012 0.000 0.802 102 N CA 2.063 55.120 53.050 0.012 0.000 1.056 102 N CB -1.525 36.968 38.487 0.009 0.000 1.314 102 N HN 0.511 nan 8.380 nan 0.000 0.482 103 S N 0.783 116.489 115.700 0.010 0.000 2.527 103 S HA 0.030 4.500 4.470 0.001 0.000 0.222 103 S C 0.577 175.184 174.600 0.012 0.000 0.985 103 S CA 0.890 59.096 58.200 0.010 0.000 0.921 103 S CB 0.175 63.380 63.200 0.008 0.000 0.772 103 S HN 0.531 nan 8.310 nan 0.000 0.529 104 E N 0.904 121.112 120.200 0.012 0.000 2.229 104 E HA 0.407 4.758 4.350 0.001 0.000 0.283 104 E C -1.217 175.396 176.600 0.022 0.000 1.030 104 E CA -0.726 55.682 56.400 0.013 0.000 0.836 104 E CB 0.652 30.357 29.700 0.008 0.000 1.068 104 E HN 0.319 nan 8.360 nan 0.000 0.401 105 L N 4.883 126.119 121.223 0.021 0.000 2.341 105 L HA 0.491 4.832 4.340 0.001 0.000 0.278 105 L C -1.423 175.461 176.870 0.024 0.000 1.005 105 L CA -0.506 54.350 54.840 0.027 0.000 0.818 105 L CB 1.478 43.554 42.059 0.028 0.000 1.259 105 L HN 0.350 nan 8.230 nan 0.000 0.418 106 K N 5.067 125.491 120.400 0.041 0.000 2.535 106 K HA 0.463 4.784 4.320 0.001 0.000 0.253 106 K C -1.040 175.571 176.600 0.019 0.000 0.953 106 K CA -0.446 55.857 56.287 0.026 0.000 0.863 106 K CB 1.787 34.292 32.500 0.009 0.000 1.111 106 K HN 0.628 nan 8.250 nan 0.000 0.431 107 R N 1.409 121.883 120.500 -0.043 0.000 2.229 107 R HA 0.442 4.783 4.340 0.001 0.000 0.328 107 R C -0.302 175.915 176.300 -0.138 0.000 1.009 107 R CA -0.662 55.342 56.100 -0.160 0.000 0.864 107 R CB 1.230 31.513 30.300 -0.029 0.000 1.085 107 R HN 0.101 nan 8.270 nan 0.000 0.453 108 V N 2.669 122.435 119.914 -0.246 0.000 2.378 108 V HA 0.460 4.581 4.120 0.001 0.000 0.288 108 V C 0.507 176.621 176.094 0.034 0.000 1.016 108 V CA -0.855 61.406 62.300 -0.065 0.000 0.840 108 V CB 1.703 33.571 31.823 0.075 0.000 0.994 108 V HN 0.937 nan 8.190 nan 0.000 0.431 109 G N 4.325 113.182 108.800 0.095 0.000 2.377 109 G HA2 0.698 4.658 3.960 0.001 0.000 0.299 109 G HA3 0.698 4.658 3.960 0.001 0.000 0.299 109 G C -0.805 174.168 174.900 0.122 0.000 1.150 109 G CA -0.467 44.737 45.100 0.175 0.000 0.847 109 G HN 0.661 nan 8.290 nan 0.000 0.501 110 M N 1.426 121.138 119.600 0.188 0.000 2.365 110 M HA 0.377 4.858 4.480 0.001 0.000 0.287 110 M C -1.731 174.662 176.300 0.155 0.000 1.154 110 M CA -0.573 54.798 55.300 0.118 0.000 0.941 110 M CB 2.321 34.987 32.600 0.110 0.000 1.704 110 M HN 0.418 nan 8.290 nan 0.000 0.479 111 E N 3.718 123.998 120.200 0.134 0.000 2.199 111 E HA 0.333 4.683 4.350 0.001 0.000 0.265 111 E C -1.771 174.987 176.600 0.264 0.000 0.882 111 E CA -0.542 55.986 56.400 0.213 0.000 0.759 111 E CB 2.530 32.345 29.700 0.191 0.000 1.148 111 E HN 0.544 nan 8.360 nan 0.000 0.412 112 F N 3.297 123.353 119.950 0.177 0.000 2.335 112 F HA 0.169 4.697 4.527 0.000 0.000 0.365 112 F C 0.142 176.040 175.800 0.163 0.000 1.122 112 F CA -0.962 57.116 58.000 0.129 0.000 1.151 112 F CB 0.446 39.448 39.000 0.004 0.000 1.282 112 F HN 0.206 nan 8.300 nan 0.000 0.513 113 E N 3.561 124.082 120.200 0.535 0.000 2.052 113 E HA 0.151 4.501 4.350 0.001 0.000 0.283 113 E C 0.612 177.400 176.600 0.313 0.000 1.071 113 E CA 0.120 56.729 56.400 0.349 0.000 0.851 113 E CB 0.837 30.695 29.700 0.263 0.000 1.066 113 E HN 0.640 nan 8.360 nan 0.000 0.396 114 T N -0.267 114.403 114.554 0.194 0.000 3.231 114 T HA 0.346 4.696 4.350 0.001 0.000 0.292 114 T C 0.741 175.491 174.700 0.083 0.000 1.001 114 T CA -0.353 61.819 62.100 0.121 0.000 0.920 114 T CB 0.549 69.434 68.868 0.027 0.000 1.140 114 T HN 0.237 nan 8.240 nan 0.000 0.525 115 G N 1.043 109.903 108.800 0.100 0.000 2.525 115 G HA2 0.356 4.316 3.960 0.001 0.000 0.287 115 G HA3 0.356 4.316 3.960 0.001 0.000 0.287 115 G C -0.237 174.706 174.900 0.072 0.000 1.350 115 G CA -0.811 44.336 45.100 0.078 0.000 1.039 115 G HN 0.365 nan 8.290 nan 0.000 0.513 116 N N -0.725 118.011 118.700 0.059 0.000 2.441 116 N HA -0.062 4.678 4.740 0.001 0.000 0.251 116 N C 1.591 177.145 175.510 0.075 0.000 1.242 116 N CA -0.403 52.678 53.050 0.052 0.000 0.898 116 N CB 1.033 39.541 38.487 0.036 0.000 1.100 116 N HN 0.285 nan 8.380 nan 0.000 0.443 117 I N 3.245 123.859 120.570 0.075 0.000 2.315 117 I HA -0.308 3.863 4.170 0.001 0.000 0.251 117 I C 2.277 178.497 176.117 0.173 0.000 1.125 117 I CA 1.825 63.190 61.300 0.108 0.000 1.392 117 I CB -0.479 37.579 38.000 0.096 0.000 1.065 117 I HN 0.693 nan 8.210 nan 0.000 0.424 118 S N -1.279 114.483 115.700 0.105 0.000 2.399 118 S HA -0.195 4.275 4.470 0.001 0.000 0.231 118 S C 2.177 176.847 174.600 0.116 0.000 1.022 118 S CA 1.333 59.572 58.200 0.064 0.000 0.983 118 S CB -1.109 62.072 63.200 -0.032 0.000 0.803 118 S HN 0.545 nan 8.310 nan 0.000 0.480 119 S N 1.656 117.419 115.700 0.104 0.000 2.423 119 S HA 0.098 4.568 4.470 0.001 0.000 0.231 119 S C 2.025 176.707 174.600 0.137 0.000 1.014 119 S CA 0.930 59.193 58.200 0.104 0.000 0.965 119 S CB -0.775 62.479 63.200 0.091 0.000 0.785 119 S HN 0.760 nan 8.310 nan 0.000 0.495 120 A N 0.210 123.122 122.820 0.153 0.000 1.969 120 A HA -0.051 4.269 4.320 0.001 0.000 0.218 120 A C 1.713 179.356 177.584 0.097 0.000 1.169 120 A CA 1.689 53.805 52.037 0.132 0.000 0.635 120 A CB -0.908 18.152 19.000 0.099 0.000 0.810 120 A HN 0.696 nan 8.150 nan 0.000 0.445 121 H N -0.998 118.082 119.070 0.017 0.000 2.423 121 H HA -0.013 4.544 4.556 0.001 0.000 0.297 121 H C 2.163 177.507 175.328 0.027 0.000 1.075 121 H CA 1.552 57.585 56.048 -0.025 0.000 1.342 121 H CB -0.043 29.634 29.762 -0.142 0.000 1.395 121 H HN 0.529 nan 8.280 nan 0.000 0.530 122 R N 0.216 120.813 120.500 0.162 0.000 2.066 122 R HA -0.105 4.236 4.340 0.001 0.000 0.232 122 R C 2.089 178.468 176.300 0.132 0.000 1.131 122 R CA 1.507 57.679 56.100 0.119 0.000 0.955 122 R CB -0.068 30.288 30.300 0.093 0.000 0.851 122 R HN 0.161 nan 8.270 nan 0.000 0.432 123 S N 0.989 116.777 115.700 0.146 0.000 2.359 123 S HA -0.247 4.223 4.470 0.001 0.000 0.223 123 S C 1.835 176.563 174.600 0.213 0.000 1.039 123 S CA 1.842 60.143 58.200 0.168 0.000 1.042 123 S CB -0.309 63.002 63.200 0.185 0.000 0.915 123 S HN 0.428 nan 8.310 nan 0.000 0.439 124 M N 1.640 121.380 119.600 0.233 0.000 2.117 124 M HA -0.144 4.337 4.480 0.001 0.000 0.262 124 M C 1.476 177.933 176.300 0.263 0.000 1.065 124 M CA 1.505 56.987 55.300 0.303 0.000 1.114 124 M CB -0.284 32.419 32.600 0.171 0.000 1.361 124 M HN 0.155 nan 8.290 nan 0.000 0.408 125 N N 0.797 119.605 118.700 0.179 0.000 2.244 125 N HA -0.170 4.570 4.740 0.001 0.000 0.183 125 N C 1.579 177.180 175.510 0.151 0.000 1.016 125 N CA 1.163 54.304 53.050 0.153 0.000 0.866 125 N CB -0.415 38.142 38.487 0.117 0.000 0.980 125 N HN 0.479 nan 8.380 nan 0.000 0.430 126 K N 0.841 121.327 120.400 0.142 0.000 2.103 126 K HA 0.028 4.349 4.320 0.001 0.000 0.204 126 K C 1.926 178.596 176.600 0.118 0.000 1.052 126 K CA 0.549 56.904 56.287 0.113 0.000 0.945 126 K CB 0.016 32.572 32.500 0.093 0.000 0.722 126 K HN 0.082 nan 8.250 nan 0.000 0.443 127 L N 0.769 122.084 121.223 0.153 0.000 2.093 127 L HA -0.164 4.177 4.340 0.001 0.000 0.208 127 L C 2.331 179.291 176.870 0.149 0.000 1.085 127 L CA 0.304 55.205 54.840 0.102 0.000 0.755 127 L CB -0.301 41.782 42.059 0.039 0.000 0.904 127 L HN 0.169 nan 8.230 nan 0.000 0.435 128 L N -0.638 120.739 121.223 0.258 0.000 2.083 128 L HA -0.202 4.138 4.340 0.001 0.000 0.209 128 L C 2.270 179.234 176.870 0.155 0.000 1.083 128 L CA 1.550 56.530 54.840 0.234 0.000 0.752 128 L CB -0.529 41.664 42.059 0.223 0.000 0.899 128 L HN 0.125 nan 8.230 nan 0.000 0.433 129 L N -0.769 120.548 121.223 0.156 0.000 2.056 129 L HA -0.013 4.327 4.340 0.001 0.000 0.207 129 L C 2.379 179.381 176.870 0.220 0.000 1.078 129 L CA 1.969 56.926 54.840 0.195 0.000 0.749 129 L CB -1.435 40.721 42.059 0.161 0.000 0.901 129 L HN 0.296 nan 8.230 nan 0.000 0.433 130 G N -1.062 107.815 108.800 0.129 0.000 2.408 130 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 130 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 130 G C 1.670 176.623 174.900 0.089 0.000 1.150 130 G CA 0.845 46.000 45.100 0.091 0.000 0.776 130 G HN 0.370 nan 8.290 nan 0.000 0.542 131 L N -0.414 120.852 121.223 0.072 0.000 2.005 131 L HA -0.012 4.329 4.340 0.001 0.000 0.207 131 L C 2.918 179.809 176.870 0.036 0.000 1.072 131 L CA 1.304 56.172 54.840 0.047 0.000 0.744 131 L CB -0.247 41.847 42.059 0.057 0.000 0.895 131 L HN 0.101 nan 8.230 nan 0.000 0.433 132 K N -0.597 119.817 120.400 0.023 0.000 2.152 132 K HA -0.181 4.139 4.320 0.001 0.000 0.206 132 K C 1.507 177.991 176.600 -0.194 0.000 1.048 132 K CA 1.367 57.599 56.287 -0.091 0.000 0.933 132 K CB -0.146 32.265 32.500 -0.147 0.000 0.721 132 K HN 0.371 nan 8.250 nan 0.000 0.447 133 H N -1.594 117.490 119.070 0.023 0.000 2.538 133 H HA 0.244 4.800 4.556 0.001 0.000 0.286 133 H C 0.674 176.008 175.328 0.011 0.000 1.035 133 H CA 0.397 56.454 56.048 0.015 0.000 1.169 133 H CB 0.549 30.317 29.762 0.011 0.000 1.417 133 H HN 0.325 nan 8.280 nan 0.000 0.567 134 G N 1.050 109.897 108.800 0.078 0.000 2.225 134 G HA2 -0.365 3.596 3.960 0.001 0.000 0.267 134 G HA3 -0.365 3.596 3.960 0.001 0.000 0.267 134 G C 0.882 175.817 174.900 0.057 0.000 1.024 134 G CA 0.706 45.839 45.100 0.054 0.000 0.784 134 G HN 0.574 nan 8.290 nan 0.000 0.507 135 E N -0.814 119.425 120.200 0.065 0.000 2.318 135 E HA 0.248 4.599 4.350 0.001 0.000 0.193 135 E C 1.460 178.097 176.600 0.063 0.000 0.998 135 E CA 0.963 57.390 56.400 0.045 0.000 0.859 135 E CB 0.263 29.971 29.700 0.014 0.000 0.812 135 E HN 0.889 nan 8.360 nan 0.000 0.492 136 I N -3.081 117.521 120.570 0.053 0.000 2.969 136 I HA 0.349 4.520 4.170 0.001 0.000 0.307 136 I C -0.492 175.629 176.117 0.006 0.000 1.149 136 I CA -0.898 60.430 61.300 0.047 0.000 1.008 136 I CB 2.315 40.344 38.000 0.048 0.000 1.232 136 I HN -0.317 nan 8.210 nan 0.000 0.435 137 D N 2.654 123.043 120.400 -0.018 0.000 2.433 137 D HA 0.293 4.933 4.640 0.001 0.000 0.211 137 D C -0.266 175.993 176.300 -0.068 0.000 1.114 137 D CA 0.522 54.500 54.000 -0.036 0.000 0.837 137 D CB 2.045 42.824 40.800 -0.035 0.000 0.984 137 D HN 0.231 nan 8.370 nan 0.000 0.505 138 L N 1.136 122.304 121.223 -0.092 0.000 2.611 138 L HA 0.515 4.856 4.340 0.001 0.000 0.260 138 L C -1.995 174.740 176.870 -0.225 0.000 0.924 138 L CA -0.395 54.356 54.840 -0.148 0.000 0.901 138 L CB 1.857 43.844 42.059 -0.119 0.000 1.369 138 L HN -0.173 nan 8.230 nan 0.000 0.415 139 A N 5.990 128.532 122.820 -0.464 0.000 2.337 139 A HA 0.900 5.220 4.320 0.001 0.000 0.329 139 A C -0.893 176.202 177.584 -0.815 0.000 1.146 139 A CA -0.516 51.058 52.037 -0.772 0.000 0.800 139 A CB 1.266 19.410 19.000 -1.426 0.000 1.220 139 A HN 0.611 nan 8.150 nan 0.000 0.472 140 I N 2.091 122.366 120.570 -0.492 0.000 2.619 140 I HA 0.433 4.603 4.170 0.001 0.000 0.292 140 I C -1.045 174.981 176.117 -0.151 0.000 1.100 140 I CA -0.302 60.829 61.300 -0.281 0.000 1.043 140 I CB 2.140 40.068 38.000 -0.121 0.000 1.239 140 I HN 0.497 nan 8.210 nan 0.000 0.420 141 I N 6.357 126.887 120.570 -0.067 0.000 2.466 141 I HA 0.419 4.589 4.170 0.001 0.000 0.289 141 I C -0.795 175.374 176.117 0.086 0.000 1.026 141 I CA -0.556 60.787 61.300 0.072 0.000 1.078 141 I CB 1.984 40.106 38.000 0.203 0.000 1.249 141 I HN 0.277 nan 8.210 nan 0.000 0.429 142 L N 7.710 128.948 121.223 0.025 0.000 2.309 142 L HA 0.727 5.067 4.340 0.001 0.000 0.282 142 L C -0.355 176.628 176.870 0.188 0.000 1.036 142 L CA -0.585 54.222 54.840 -0.055 0.000 0.806 142 L CB 1.504 43.156 42.059 -0.679 0.000 1.220 142 L HN 0.605 nan 8.230 nan 0.000 0.429 143 M N 2.210 121.962 119.600 0.254 0.000 2.490 143 M HA 0.541 5.021 4.480 0.001 0.000 0.286 143 M C -3.058 172.969 176.300 -0.455 0.000 1.185 143 M CA -1.690 53.691 55.300 0.135 0.000 0.912 143 M CB 2.435 35.148 32.600 0.188 0.000 1.744 143 M HN 0.081 nan 8.290 nan 0.000 0.494 144 P HA 0.333 nan 4.420 nan 0.000 0.274 144 P C -0.566 176.509 177.300 -0.376 0.000 1.256 144 P CA -0.321 62.065 63.100 -1.189 0.000 0.795 144 P CB 0.738 32.007 31.700 -0.718 0.000 1.038 145 I N -2.404 118.025 120.570 -0.235 0.000 2.934 145 I HA 0.309 4.479 4.170 0.001 0.000 0.315 145 I C 1.873 178.010 176.117 0.033 0.000 0.997 145 I CA -0.941 60.346 61.300 -0.020 0.000 1.184 145 I CB 0.700 38.690 38.000 -0.018 0.000 1.400 145 I HN 0.287 nan 8.210 nan 0.000 0.549 146 K N 1.180 121.626 120.400 0.077 0.000 2.059 146 K HA -0.280 4.041 4.320 0.001 0.000 0.212 146 K C 2.034 178.710 176.600 0.126 0.000 1.050 146 K CA 2.403 58.743 56.287 0.088 0.000 0.927 146 K CB -0.178 32.367 32.500 0.074 0.000 0.714 146 K HN 0.842 nan 8.250 nan 0.000 0.447 147 Q N 0.202 120.075 119.800 0.122 0.000 2.124 147 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 147 Q C 2.080 178.301 176.000 0.369 0.000 0.977 147 Q CA 1.368 57.274 55.803 0.172 0.000 0.850 147 Q CB -0.029 28.771 28.738 0.105 0.000 0.901 147 Q HN 0.339 nan 8.270 nan 0.000 0.429 148 L N 0.395 121.807 121.223 0.315 0.000 2.068 148 L HA 0.081 4.422 4.340 0.001 0.000 0.204 148 L C 2.179 179.225 176.870 0.294 0.000 1.076 148 L CA 2.056 57.106 54.840 0.350 0.000 0.753 148 L CB -0.943 41.202 42.059 0.144 0.000 0.910 148 L HN 0.186 nan 8.230 nan 0.000 0.439 149 A N -1.558 121.359 122.820 0.162 0.000 2.125 149 A HA -0.279 4.041 4.320 0.001 0.000 0.219 149 A C 2.224 179.868 177.584 0.100 0.000 1.156 149 A CA 1.504 53.604 52.037 0.105 0.000 0.671 149 A CB -1.203 17.828 19.000 0.052 0.000 0.794 149 A HN 0.666 nan 8.150 nan 0.000 0.459 150 Y N -1.096 119.211 120.300 0.013 0.000 2.274 150 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 150 Y C 1.392 177.115 175.900 -0.294 0.000 1.145 150 Y CA 1.774 59.771 58.100 -0.171 0.000 1.203 150 Y CB -0.158 38.127 38.460 -0.292 0.000 0.984 150 Y HN 0.406 nan 8.280 nan 0.000 0.533 151 Y N -0.218 120.209 120.300 0.211 0.000 2.457 151 Y HA 0.266 4.816 4.550 0.001 0.000 0.263 151 Y C 0.066 175.988 175.900 0.038 0.000 1.164 151 Y CA -0.279 57.904 58.100 0.138 0.000 1.274 151 Y CB 0.091 38.701 38.460 0.249 0.000 1.097 151 Y HN -0.096 nan 8.280 nan 0.000 0.523 152 L N -0.703 120.581 121.223 0.103 0.000 2.332 152 L HA 0.371 4.711 4.340 0.001 0.000 0.269 152 L C 0.564 177.427 176.870 -0.012 0.000 1.016 152 L CA -1.122 53.747 54.840 0.049 0.000 0.809 152 L CB 0.959 43.053 42.059 0.059 0.000 1.280 152 L HN -0.128 nan 8.230 nan 0.000 0.447 153 T N 0.777 115.325 114.554 -0.011 0.000 2.777 153 T HA -0.129 4.221 4.350 0.001 0.000 0.273 153 T C -0.041 174.637 174.700 -0.036 0.000 1.016 153 T CA 0.171 62.257 62.100 -0.023 0.000 1.156 153 T CB -0.333 68.529 68.868 -0.010 0.000 1.019 153 T HN 0.480 nan 8.240 nan 0.000 0.503 154 D N 2.906 123.272 120.400 -0.057 0.000 2.583 154 D HA -0.078 4.563 4.640 0.001 0.000 0.232 154 D C 0.903 177.182 176.300 -0.036 0.000 1.128 154 D CA 0.471 54.431 54.000 -0.067 0.000 0.859 154 D CB 0.360 41.118 40.800 -0.070 0.000 1.169 154 D HN 0.460 nan 8.370 nan 0.000 0.481 155 R N 0.521 121.001 120.500 -0.033 0.000 3.936 155 R HA -0.141 4.199 4.340 0.001 0.000 0.366 155 R C 0.034 176.342 176.300 0.013 0.000 1.158 155 R CA 0.828 56.923 56.100 -0.008 0.000 0.969 155 R CB -3.087 27.210 30.300 -0.006 0.000 1.504 155 R HN 0.385 nan 8.270 nan 0.000 0.538 156 V N -1.141 118.781 119.914 0.013 0.000 2.999 156 V HA 0.266 4.386 4.120 0.001 0.000 0.307 156 V C 1.288 177.410 176.094 0.048 0.000 1.084 156 V CA -0.175 62.146 62.300 0.034 0.000 1.155 156 V CB 0.687 32.530 31.823 0.033 0.000 0.975 156 V HN 0.197 nan 8.190 nan 0.000 0.490 157 T N 4.800 119.397 114.554 0.070 0.000 2.946 157 T HA 0.234 4.584 4.350 0.001 0.000 0.312 157 T C 0.082 174.823 174.700 0.068 0.000 1.066 157 T CA 0.951 63.102 62.100 0.085 0.000 1.138 157 T CB -0.520 68.421 68.868 0.122 0.000 1.014 157 T HN 1.232 nan 8.240 nan 0.000 0.544 158 N N 0.777 119.518 118.700 0.069 0.000 2.308 158 N HA 0.347 5.087 4.740 0.001 0.000 0.283 158 N C 0.256 175.835 175.510 0.115 0.000 1.105 158 N CA -0.976 52.117 53.050 0.072 0.000 0.840 158 N CB 0.710 39.232 38.487 0.058 0.000 1.633 158 N HN 0.314 nan 8.380 nan 0.000 0.476 159 F N 1.359 121.328 119.950 0.031 0.000 2.063 159 F HA -0.247 4.280 4.527 0.001 0.000 0.298 159 F C 1.824 177.638 175.800 0.022 0.000 1.105 159 F CA 2.015 60.080 58.000 0.109 0.000 1.215 159 F CB 0.047 39.111 39.000 0.105 0.000 0.972 159 F HN 0.693 nan 8.300 nan 0.000 0.483 160 E N -0.157 120.154 120.200 0.186 0.000 2.110 160 E HA -0.248 4.103 4.350 0.001 0.000 0.193 160 E C 2.063 178.577 176.600 -0.145 0.000 0.988 160 E CA 1.544 57.950 56.400 0.012 0.000 0.804 160 E CB -0.341 29.398 29.700 0.064 0.000 0.745 160 E HN 0.608 nan 8.360 nan 0.000 0.458 161 E N -0.313 119.841 120.200 -0.077 0.000 2.285 161 E HA -0.100 4.251 4.350 0.001 0.000 0.194 161 E C 1.546 178.097 176.600 -0.081 0.000 0.997 161 E CA 0.290 56.657 56.400 -0.056 0.000 0.845 161 E CB 0.140 29.851 29.700 0.018 0.000 0.782 161 E HN 0.133 nan 8.360 nan 0.000 0.491 162 L N 0.829 121.934 121.223 -0.197 0.000 2.375 162 L HA 0.064 4.404 4.340 0.001 0.000 0.215 162 L C 1.917 178.347 176.870 -0.734 0.000 1.108 162 L CA 1.151 55.846 54.840 -0.242 0.000 0.830 162 L CB -0.076 41.936 42.059 -0.079 0.000 0.959 162 L HN 0.098 nan 8.230 nan 0.000 0.457 163 E N 0.159 119.590 120.200 -1.281 0.000 2.136 163 E HA -0.257 4.093 4.350 0.001 0.000 0.202 163 E C -0.703 175.082 176.600 -1.357 0.000 1.019 163 E CA 1.946 57.073 56.400 -2.122 0.000 0.819 163 E CB -0.672 28.299 29.700 -1.215 0.000 0.739 163 E HN 0.363 nan 8.360 nan 0.000 0.458 164 P HA -0.145 nan 4.420 nan 0.000 0.219 164 P C 0.076 176.914 177.300 -0.769 0.000 1.146 164 P CA 1.227 63.878 63.100 -0.749 0.000 0.808 164 P CB -0.059 31.165 31.700 -0.793 0.000 0.779 165 Y N -3.593 116.445 120.300 -0.438 0.000 2.457 165 Y HA 0.153 4.704 4.550 0.001 0.000 0.263 165 Y C 1.670 177.453 175.900 -0.195 0.000 1.164 165 Y CA -0.237 57.709 58.100 -0.256 0.000 1.274 165 Y CB -0.691 37.662 38.460 -0.179 0.000 1.097 165 Y HN -0.134 nan 8.280 nan 0.000 0.523 166 F N 1.060 120.734 119.950 -0.459 0.000 2.269 166 F HA -0.179 4.348 4.527 0.000 0.000 0.301 166 F C 2.209 177.865 175.800 -0.240 0.000 1.082 166 F CA 1.027 58.665 58.000 -0.604 0.000 1.360 166 F CB -0.987 37.416 39.000 -0.994 0.000 1.041 166 F HN 0.369 nan 8.300 nan 0.000 0.512 167 E N 0.371 120.537 120.200 -0.056 0.000 2.338 167 E HA -0.162 4.189 4.350 0.001 0.000 0.197 167 E C 1.697 178.333 176.600 0.059 0.000 1.007 167 E CA 0.838 57.237 56.400 -0.000 0.000 0.849 167 E CB -0.665 28.994 29.700 -0.069 0.000 0.774 167 E HN 0.411 nan 8.360 nan 0.000 0.506 168 L N 1.609 122.874 121.223 0.070 0.000 2.552 168 L HA 0.006 4.347 4.340 0.001 0.000 0.227 168 L C 1.841 178.767 176.870 0.094 0.000 1.146 168 L CA 1.156 56.048 54.840 0.087 0.000 0.858 168 L CB -0.246 41.881 42.059 0.113 0.000 0.969 168 L HN 0.320 nan 8.230 nan 0.000 0.451 169 T N -4.057 110.561 114.554 0.107 0.000 3.244 169 T HA 0.058 4.409 4.350 0.001 0.000 0.254 169 T C 0.511 175.313 174.700 0.171 0.000 1.024 169 T CA -0.452 61.719 62.100 0.118 0.000 0.920 169 T CB -0.157 68.708 68.868 -0.005 0.000 1.042 169 T HN 0.244 nan 8.240 nan 0.000 0.572 170 E N 0.926 121.212 120.200 0.143 0.000 2.413 170 E HA 0.346 4.696 4.350 0.001 0.000 0.263 170 E C 1.305 177.967 176.600 0.103 0.000 1.015 170 E CA 0.728 57.205 56.400 0.129 0.000 0.916 170 E CB -0.283 29.475 29.700 0.098 0.000 0.947 170 E HN 0.507 nan 8.360 nan 0.000 0.440 171 G N 3.154 112.008 108.800 0.090 0.000 2.168 171 G HA2 -0.248 3.712 3.960 0.001 0.000 0.257 171 G HA3 -0.248 3.712 3.960 0.001 0.000 0.257 171 G C -0.187 174.753 174.900 0.066 0.000 0.997 171 G CA 0.417 45.555 45.100 0.065 0.000 0.708 171 G HN 0.471 nan 8.290 nan 0.000 0.520 172 Q N -0.446 119.412 119.800 0.096 0.000 2.331 172 Q HA 0.387 4.727 4.340 0.001 0.000 0.272 172 Q C -2.801 173.268 176.000 0.115 0.000 1.062 172 Q CA -1.859 54.007 55.803 0.105 0.000 0.806 172 Q CB 3.037 31.868 28.738 0.155 0.000 1.312 172 Q HN 0.216 nan 8.270 nan 0.000 0.431 173 P HA 0.223 nan 4.420 nan 0.000 0.274 173 P C -0.951 176.351 177.300 0.003 0.000 1.291 173 P CA 0.169 63.272 63.100 0.005 0.000 0.815 173 P CB -0.061 31.612 31.700 -0.045 0.000 0.897 174 F N 4.007 123.876 119.950 -0.136 0.000 2.588 174 F HA 0.551 5.078 4.527 0.000 0.000 0.310 174 F C -0.561 175.046 175.800 -0.321 0.000 1.082 174 F CA -1.084 56.775 58.000 -0.235 0.000 0.929 174 F CB 1.848 40.721 39.000 -0.212 0.000 1.254 174 F HN 0.115 nan 8.300 nan 0.000 0.455 175 I N 4.575 125.090 120.570 -0.093 0.000 2.499 175 I HA 0.337 4.507 4.170 0.001 0.000 0.288 175 I C -1.504 174.506 176.117 -0.178 0.000 1.048 175 I CA -0.534 60.712 61.300 -0.090 0.000 1.062 175 I CB 1.828 39.809 38.000 -0.031 0.000 1.238 175 I HN 0.329 nan 8.210 nan 0.000 0.426 176 F N 6.662 126.664 119.950 0.087 0.000 2.426 176 F HA 0.570 5.097 4.527 0.000 0.000 0.348 176 F C 0.032 176.007 175.800 0.291 0.000 1.124 176 F CA -0.515 57.515 58.000 0.049 0.000 1.008 176 F CB 1.428 40.118 39.000 -0.516 0.000 1.139 176 F HN 0.129 nan 8.300 nan 0.000 0.452 177 I N 2.562 123.381 120.570 0.414 0.000 2.418 177 I HA 0.489 4.659 4.170 0.001 0.000 0.287 177 I C 0.139 176.457 176.117 0.334 0.000 1.008 177 I CA -0.647 60.833 61.300 0.300 0.000 1.104 177 I CB 1.891 39.957 38.000 0.110 0.000 1.264 177 I HN 0.722 nan 8.210 nan 0.000 0.438 178 G N 6.540 115.426 108.800 0.143 0.000 2.384 178 G HA2 0.593 4.553 3.960 0.001 0.000 0.316 178 G HA3 0.593 4.553 3.960 0.001 0.000 0.316 178 G C -0.844 174.042 174.900 -0.022 0.000 1.160 178 G CA -0.314 44.795 45.100 0.015 0.000 0.936 178 G HN 0.492 nan 8.290 nan 0.000 0.455 179 F N 1.530 121.468 119.950 -0.021 0.000 2.483 179 F HA 0.820 5.347 4.527 0.000 0.000 0.329 179 F C -0.433 175.347 175.800 -0.034 0.000 1.064 179 F CA -1.795 56.169 58.000 -0.060 0.000 0.986 179 F CB 1.866 40.804 39.000 -0.103 0.000 1.218 179 F HN 0.382 nan 8.300 nan 0.000 0.484 180 N N 0.227 119.053 118.700 0.210 0.000 2.494 180 N HA 0.644 5.385 4.740 0.001 0.000 0.270 180 N C -1.235 174.348 175.510 0.122 0.000 1.285 180 N CA -0.408 52.727 53.050 0.141 0.000 0.812 180 N CB 2.201 40.764 38.487 0.127 0.000 1.557 180 N HN 1.096 nan 8.380 nan 0.000 0.487 181 A N 0.779 123.649 122.820 0.082 0.000 2.310 181 A HA 0.319 4.639 4.320 0.001 0.000 0.260 181 A C 0.582 178.249 177.584 0.137 0.000 1.112 181 A CA 0.203 52.291 52.037 0.084 0.000 0.804 181 A CB 0.075 19.098 19.000 0.038 0.000 1.081 181 A HN 0.806 nan 8.150 nan 0.000 0.499 182 E N -0.936 119.357 120.200 0.155 0.000 2.364 182 E HA 0.408 4.759 4.350 0.001 0.000 0.196 182 E C 0.291 176.982 176.600 0.152 0.000 0.990 182 E CA 0.990 57.474 56.400 0.141 0.000 0.886 182 E CB 0.504 30.276 29.700 0.119 0.000 0.866 182 E HN 0.786 nan 8.360 nan 0.000 0.493 183 A N -0.244 122.650 122.820 0.123 0.000 2.587 183 A HA 0.678 4.999 4.320 0.001 0.000 0.293 183 A C -1.835 175.761 177.584 0.020 0.000 1.087 183 A CA -0.616 51.507 52.037 0.143 0.000 0.692 183 A CB 0.896 19.949 19.000 0.089 0.000 1.291 183 A HN 0.118 nan 8.150 nan 0.000 0.407 184 Y N 1.227 121.529 120.300 0.003 0.000 2.346 184 Y HA 0.605 5.155 4.550 0.000 0.000 0.332 184 Y C 0.169 176.034 175.900 -0.059 0.000 0.985 184 Y CA -0.416 57.644 58.100 -0.068 0.000 1.112 184 Y CB 2.182 40.559 38.460 -0.138 0.000 1.170 184 Y HN 0.782 nan 8.280 nan 0.000 0.447 185 N N -0.019 118.708 118.700 0.045 0.000 2.591 185 N HA 0.147 4.887 4.740 0.001 0.000 0.263 185 N C -0.170 175.353 175.510 0.021 0.000 1.308 185 N CA -0.117 52.955 53.050 0.036 0.000 0.837 185 N CB 2.225 40.731 38.487 0.031 0.000 1.548 185 N HN 0.550 nan 8.380 nan 0.000 0.493 186 S N 0.331 116.049 115.700 0.029 0.000 2.556 186 S HA 0.139 4.609 4.470 0.001 0.000 0.216 186 S C 0.495 175.116 174.600 0.035 0.000 0.970 186 S CA -0.007 58.215 58.200 0.035 0.000 0.912 186 S CB -0.048 63.177 63.200 0.041 0.000 0.790 186 S HN 0.491 nan 8.310 nan 0.000 0.504 187 N N 2.181 120.898 118.700 0.028 0.000 2.322 187 N HA 0.142 4.883 4.740 0.001 0.000 0.194 187 N C 0.276 175.799 175.510 0.021 0.000 1.126 187 N CA 0.275 53.338 53.050 0.022 0.000 0.845 187 N CB 1.090 39.584 38.487 0.012 0.000 0.976 187 N HN 0.587 nan 8.380 nan 0.000 0.475 188 V N -0.662 119.277 119.914 0.042 0.000 2.532 188 V HA 0.597 4.717 4.120 0.001 0.000 0.295 188 V C -2.393 173.786 176.094 0.141 0.000 1.041 188 V CA -2.278 60.062 62.300 0.067 0.000 0.926 188 V CB 1.837 33.727 31.823 0.112 0.000 0.992 188 V HN -0.129 nan 8.190 nan 0.000 0.457 189 P HA 0.174 nan 4.420 nan 0.000 0.269 189 P C -0.185 177.347 177.300 0.386 0.000 1.215 189 P CA -0.228 63.010 63.100 0.230 0.000 0.780 189 P CB 0.803 32.602 31.700 0.164 0.000 0.898 190 L N 2.402 123.748 121.223 0.204 0.000 2.456 190 L HA 0.150 4.490 4.340 0.001 0.000 0.272 190 L C 1.082 177.980 176.870 0.047 0.000 1.189 190 L CA -0.350 54.541 54.840 0.086 0.000 0.846 190 L CB -0.077 42.015 42.059 0.055 0.000 1.111 190 L HN 0.281 nan 8.230 nan 0.000 0.475 191 I N 5.985 126.394 120.570 -0.268 0.000 2.436 191 I HA 0.092 4.262 4.170 0.001 0.000 0.289 191 I C -1.659 174.374 176.117 -0.139 0.000 1.083 191 I CA -1.636 59.387 61.300 -0.463 0.000 1.372 191 I CB 0.544 38.108 38.000 -0.728 0.000 1.408 191 I HN 0.365 nan 8.210 nan 0.000 0.516 192 P HA 0.059 nan 4.420 nan 0.000 0.267 192 P C -0.848 176.450 177.300 -0.005 0.000 1.200 192 P CA -0.040 63.070 63.100 0.017 0.000 0.772 192 P CB 0.825 32.563 31.700 0.064 0.000 0.855 193 K N 0.951 121.353 120.400 0.003 0.000 2.139 193 K HA 0.588 4.908 4.320 0.001 0.000 0.243 193 K C 0.769 177.375 176.600 0.010 0.000 0.983 193 K CA -0.141 56.147 56.287 0.001 0.000 0.890 193 K CB 0.971 33.471 32.500 -0.001 0.000 1.090 193 K HN 0.787 nan 8.250 nan 0.000 0.445 194 G N 0.448 109.253 108.800 0.010 0.000 2.525 194 G HA2 -0.349 3.611 3.960 0.001 0.000 0.248 194 G HA3 -0.349 3.611 3.960 0.001 0.000 0.248 194 G C 0.804 175.715 174.900 0.018 0.000 1.238 194 G CA 0.318 45.426 45.100 0.013 0.000 0.926 194 G HN 0.677 nan 8.290 nan 0.000 0.574 195 S N -0.424 115.287 115.700 0.019 0.000 2.406 195 S HA -0.047 4.423 4.470 0.001 0.000 0.228 195 S C 1.624 176.241 174.600 0.028 0.000 1.020 195 S CA 1.950 60.163 58.200 0.022 0.000 0.965 195 S CB -0.156 63.056 63.200 0.019 0.000 0.798 195 S HN 0.589 nan 8.310 nan 0.000 0.488 196 D N 2.312 122.730 120.400 0.030 0.000 2.221 196 D HA -0.015 4.626 4.640 0.001 0.000 0.204 196 D C 1.676 178.007 176.300 0.052 0.000 0.982 196 D CA 1.426 55.450 54.000 0.039 0.000 0.857 196 D CB -0.694 40.130 40.800 0.041 0.000 0.934 196 D HN 0.629 nan 8.370 nan 0.000 0.475 197 G N -0.748 108.079 108.800 0.045 0.000 3.434 197 G HA2 0.197 4.158 3.960 0.001 0.000 0.258 197 G HA3 0.197 4.158 3.960 0.001 0.000 0.258 197 G C 0.262 175.191 174.900 0.049 0.000 1.128 197 G CA -0.374 44.757 45.100 0.053 0.000 0.792 197 G HN 0.097 nan 8.290 nan 0.000 0.539 198 M N 2.405 122.031 119.600 0.044 0.000 2.157 198 M HA 0.365 4.846 4.480 0.001 0.000 0.354 198 M C 0.424 176.751 176.300 0.046 0.000 1.170 198 M CA -0.426 54.898 55.300 0.041 0.000 1.060 198 M CB 1.563 34.181 32.600 0.031 0.000 1.615 198 M HN 0.126 nan 8.290 nan 0.000 0.460 199 S N 4.104 119.835 115.700 0.051 0.000 2.537 199 S HA 0.377 4.847 4.470 0.001 0.000 0.275 199 S C 0.101 174.724 174.600 0.038 0.000 1.272 199 S CA -0.757 57.474 58.200 0.051 0.000 1.050 199 S CB 0.979 64.216 63.200 0.062 0.000 0.961 199 S HN 0.632 nan 8.310 nan 0.000 0.496 200 K N 2.233 122.652 120.400 0.032 0.000 2.827 200 K HA 0.195 4.516 4.320 0.001 0.000 0.222 200 K C 0.286 176.900 176.600 0.022 0.000 1.114 200 K CA -0.063 56.239 56.287 0.024 0.000 1.206 200 K CB -0.285 32.227 32.500 0.021 0.000 1.035 200 K HN 0.603 nan 8.250 nan 0.000 0.464 201 R N 0.890 121.406 120.500 0.026 0.000 2.340 201 R HA 0.150 4.490 4.340 0.001 0.000 0.300 201 R C -0.505 175.806 176.300 0.018 0.000 1.069 201 R CA 0.062 56.177 56.100 0.025 0.000 0.984 201 R CB 0.643 30.964 30.300 0.034 0.000 1.003 201 R HN -0.026 nan 8.270 nan 0.000 0.459 202 S N 5.394 121.105 115.700 0.017 0.000 2.505 202 S HA 0.187 4.658 4.470 0.001 0.000 0.276 202 S C 0.489 175.099 174.600 0.017 0.000 1.274 202 S CA -0.659 57.550 58.200 0.016 0.000 1.053 202 S CB 0.325 63.535 63.200 0.018 0.000 0.919 202 S HN 0.542 nan 8.310 nan 0.000 0.490 203 I N 0.011 120.588 120.570 0.013 0.000 2.797 203 I HA 0.484 4.654 4.170 0.001 0.000 0.310 203 I C -0.134 176.012 176.117 0.048 0.000 0.990 203 I CA -0.986 60.320 61.300 0.011 0.000 1.228 203 I CB 0.802 38.781 38.000 -0.035 0.000 1.406 203 I HN 0.308 nan 8.210 nan 0.000 0.534 204 K N 3.755 124.197 120.400 0.070 0.000 2.111 204 K HA 0.219 4.539 4.320 0.001 0.000 0.249 204 K C -0.576 176.184 176.600 0.266 0.000 1.157 204 K CA -0.227 56.142 56.287 0.138 0.000 1.048 204 K CB 0.167 32.705 32.500 0.064 0.000 1.498 204 K HN 0.445 nan 8.250 nan 0.000 0.344 205 K N 1.543 122.069 120.400 0.211 0.000 2.401 205 K HA -0.074 4.246 4.320 0.001 0.000 0.278 205 K C 0.824 177.593 176.600 0.282 0.000 1.018 205 K CA -0.144 56.278 56.287 0.225 0.000 0.981 205 K CB 0.585 33.157 32.500 0.121 0.000 0.933 205 K HN 0.573 nan 8.250 nan 0.000 0.477 206 W N 5.120 126.479 121.300 0.098 0.000 2.363 206 W HA -0.246 4.415 4.660 0.000 0.000 0.296 206 W C 1.074 177.495 176.519 -0.164 0.000 1.212 206 W CA 1.775 59.057 57.345 -0.104 0.000 1.260 206 W CB 0.150 29.569 29.460 -0.069 0.000 1.131 206 W HN 0.671 nan 8.180 nan 0.000 0.530 207 K N -0.077 120.309 120.400 -0.023 0.000 2.281 207 K HA -0.173 4.147 4.320 0.001 0.000 0.203 207 K C 0.241 176.725 176.600 -0.192 0.000 1.046 207 K CA 1.785 58.001 56.287 -0.117 0.000 0.938 207 K CB -0.528 31.971 32.500 -0.002 0.000 0.737 207 K HN -0.108 nan 8.250 nan 0.000 0.458 208 D N 1.430 121.737 120.400 -0.154 0.000 3.072 208 D HA 0.124 4.764 4.640 0.001 0.000 0.250 208 D C -0.614 175.567 176.300 -0.199 0.000 1.304 208 D CA 0.141 54.067 54.000 -0.123 0.000 0.861 208 D CB 0.422 41.209 40.800 -0.021 0.000 1.062 208 D HN 0.238 nan 8.370 nan 0.000 0.481 209 K N 0.557 120.702 120.400 -0.426 0.000 2.258 209 K HA 0.690 5.010 4.320 0.001 0.000 0.236 209 K C -0.612 175.749 176.600 -0.399 0.000 1.008 209 K CA -0.752 55.203 56.287 -0.553 0.000 0.869 209 K CB 1.963 33.720 32.500 -1.239 0.000 1.171 209 K HN -0.053 nan 8.250 nan 0.000 0.447 210 V N 0.000 119.721 119.914 -0.322 0.000 2.409 210 V HA 0.000 4.120 4.120 0.001 0.000 0.244 210 V CA 0.000 62.174 62.300 -0.209 0.000 1.235 210 V CB 0.000 31.739 31.823 -0.140 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556