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 1esq_1_C DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLX DATA SEQUENCE XXXXXXXXXG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGS LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.390 176.300 0.150 0.000 1.140 -11 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 -11 M CB 0.000 32.455 32.600 -0.241 0.000 1.302 -10 R N 2.771 123.316 120.500 0.075 0.000 2.612 -10 R HA 0.539 4.879 4.340 0.000 0.000 0.273 -10 R C 0.077 176.390 176.300 0.021 0.000 1.376 -10 R CA 0.494 56.634 56.100 0.066 0.000 1.171 -10 R CB 0.175 30.499 30.300 0.039 0.000 1.151 -10 R HN 0.467 nan 8.270 nan 0.000 0.560 -9 G N 0.559 109.354 108.800 -0.009 0.000 2.753 -9 G HA2 0.319 4.279 3.960 0.000 0.000 0.285 -9 G HA3 0.319 4.279 3.960 0.000 0.000 0.285 -9 G C -1.006 173.697 174.900 -0.328 0.000 1.344 -9 G CA -0.675 44.362 45.100 -0.105 0.000 1.050 -9 G HN 0.529 nan 8.290 nan 0.000 0.532 -8 S N -1.451 114.057 115.700 -0.320 0.000 2.454 -8 S HA 0.440 4.910 4.470 0.000 0.000 0.306 -8 S C -0.230 174.110 174.600 -0.434 0.000 1.100 -8 S CA -0.797 57.178 58.200 -0.376 0.000 1.087 -8 S CB 1.412 64.482 63.200 -0.216 0.000 1.019 -8 S HN 0.618 nan 8.310 nan 0.000 0.480 -7 H N 1.610 120.666 119.070 -0.023 0.000 2.594 -7 H HA 0.364 4.920 4.556 0.000 0.000 0.279 -7 H C 0.132 175.455 175.328 -0.009 0.000 1.042 -7 H CA 0.082 56.128 56.048 -0.003 0.000 1.177 -7 H CB 0.113 29.881 29.762 0.010 0.000 1.524 -7 H HN 0.817 nan 8.280 nan 0.000 0.537 -6 H N -0.034 118.886 119.070 -0.249 0.000 3.081 -6 H HA 0.209 4.765 4.556 0.000 0.000 0.322 -6 H C -1.486 173.471 175.328 -0.618 0.000 1.266 -6 H CA -0.333 55.486 56.048 -0.383 0.000 1.279 -6 H CB 1.572 30.953 29.762 -0.633 0.000 1.954 -6 H HN 0.204 nan 8.280 nan 0.000 0.530 -5 H N 2.450 121.142 119.070 -0.630 0.000 2.806 -5 H HA 0.127 4.683 4.556 0.000 0.000 0.367 -5 H C 0.411 175.527 175.328 -0.354 0.000 1.136 -5 H CA -0.411 55.437 56.048 -0.333 0.000 1.178 -5 H CB 1.619 31.092 29.762 -0.482 0.000 1.718 -5 H HN 0.814 nan 8.280 nan 0.000 0.540 -4 H N 0.721 119.887 119.070 0.160 0.000 2.489 -4 H HA -0.104 4.453 4.556 0.000 0.000 0.293 -4 H C 1.303 176.649 175.328 0.029 0.000 1.066 -4 H CA 0.593 56.731 56.048 0.149 0.000 1.305 -4 H CB 0.505 30.360 29.762 0.154 0.000 1.386 -4 H HN 0.522 nan 8.280 nan 0.000 0.551 -3 H N -0.427 118.690 119.070 0.077 0.000 2.518 -3 H HA -0.088 4.468 4.556 0.000 0.000 0.292 -3 H C 1.027 176.438 175.328 0.139 0.000 1.068 -3 H CA 1.249 57.322 56.048 0.042 0.000 1.275 -3 H CB 0.068 29.791 29.762 -0.065 0.000 1.375 -3 H HN 0.720 nan 8.280 nan 0.000 0.563 -2 H N -1.178 117.966 119.070 0.124 0.000 2.652 -2 H HA 0.344 4.900 4.556 0.000 0.000 0.274 -2 H C 1.161 176.534 175.328 0.075 0.000 1.021 -2 H CA -0.188 55.873 56.048 0.022 0.000 1.187 -2 H CB 1.226 30.902 29.762 -0.144 0.000 1.505 -2 H HN 0.385 nan 8.280 nan 0.000 0.530 -1 G N 0.332 109.293 108.800 0.268 0.000 2.331 -1 G HA2 -0.173 3.787 3.960 0.000 0.000 0.479 -1 G HA3 -0.173 3.787 3.960 0.000 0.000 0.479 -1 G C -0.864 174.324 174.900 0.479 0.000 1.262 -1 G CA -0.677 44.602 45.100 0.298 0.000 1.029 -1 G HN 0.143 nan 8.290 nan 0.000 0.487 0 S N -0.066 115.865 115.700 0.386 0.000 2.580 0 S HA 0.468 4.938 4.470 0.000 0.000 0.274 0 S C 0.754 175.505 174.600 0.253 0.000 1.329 0 S CA 0.061 58.532 58.200 0.452 0.000 1.036 0 S CB 1.204 64.566 63.200 0.269 0.000 0.919 0 S HN 1.022 nan 8.310 nan 0.000 0.515 1 M N 4.104 123.770 119.600 0.109 0.000 2.338 1 M HA 0.043 4.524 4.480 0.000 0.000 0.360 1 M C -0.345 175.791 176.300 -0.273 0.000 1.547 1 M CA -0.126 54.744 55.300 -0.717 0.000 1.001 1 M CB -0.894 31.333 32.600 -0.621 0.000 2.008 1 M HN 0.679 nan 8.290 nan 0.000 0.464 2 D N 3.825 124.016 120.400 -0.350 0.000 2.666 2 D HA 0.689 5.329 4.640 0.000 0.000 0.252 2 D C 0.513 176.772 176.300 -0.069 0.000 1.143 2 D CA -0.138 53.810 54.000 -0.086 0.000 1.096 2 D CB 0.157 40.959 40.800 0.003 0.000 1.260 2 D HN 0.500 nan 8.370 nan 0.000 0.633 3 A N -1.096 121.720 122.820 -0.006 0.000 1.929 3 A HA -0.163 4.158 4.320 0.000 0.000 0.216 3 A C 2.050 179.634 177.584 0.001 0.000 1.176 3 A CA 1.740 53.782 52.037 0.007 0.000 0.628 3 A CB -1.006 18.009 19.000 0.025 0.000 0.816 3 A HN 0.651 nan 8.150 nan 0.000 0.444 4 Q N -0.279 119.522 119.800 0.002 0.000 2.123 4 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 4 Q C 2.119 178.122 176.000 0.005 0.000 0.966 4 Q CA 1.622 57.429 55.803 0.006 0.000 0.845 4 Q CB -0.102 28.645 28.738 0.016 0.000 0.907 4 Q HN 0.577 nan 8.270 nan 0.000 0.439 5 S N 0.399 116.098 115.700 -0.002 0.000 2.382 5 S HA -0.123 4.347 4.470 0.000 0.000 0.228 5 S C 1.918 176.510 174.600 -0.014 0.000 1.027 5 S CA 0.953 59.151 58.200 -0.004 0.000 0.991 5 S CB -0.242 62.909 63.200 -0.083 0.000 0.823 5 S HN 0.561 nan 8.310 nan 0.000 0.469 6 A N 1.502 124.307 122.820 -0.025 0.000 1.898 6 A HA 0.159 4.479 4.320 0.000 0.000 0.216 6 A C 2.339 179.970 177.584 0.078 0.000 1.181 6 A CA 1.577 53.633 52.037 0.031 0.000 0.620 6 A CB -1.006 17.994 19.000 -0.000 0.000 0.819 6 A HN 0.506 nan 8.150 nan 0.000 0.442 7 A N -0.499 122.343 122.820 0.038 0.000 1.972 7 A HA -0.132 4.188 4.320 0.000 0.000 0.219 7 A C 2.054 179.631 177.584 -0.013 0.000 1.169 7 A CA 2.210 54.266 52.037 0.032 0.000 0.635 7 A CB -0.354 18.654 19.000 0.013 0.000 0.810 7 A HN 0.407 nan 8.150 nan 0.000 0.446 8 K N -0.328 120.046 120.400 -0.043 0.000 2.002 8 K HA -0.113 4.207 4.320 0.000 0.000 0.209 8 K C 1.903 178.345 176.600 -0.263 0.000 1.048 8 K CA 1.767 57.974 56.287 -0.134 0.000 0.930 8 K CB -0.937 31.497 32.500 -0.110 0.000 0.714 8 K HN 0.540 nan 8.250 nan 0.000 0.438 9 C N 0.240 119.425 119.300 -0.190 0.000 2.413 9 C HA -0.090 4.371 4.460 0.000 0.000 0.277 9 C C 2.458 177.248 174.990 -0.334 0.000 1.265 9 C CA 0.441 59.327 59.018 -0.220 0.000 1.752 9 C CB -0.936 26.937 27.740 0.221 0.000 1.998 9 C HN 0.483 nan 8.230 nan 0.000 0.489 10 L N 1.242 122.407 121.223 -0.096 0.000 2.017 10 L HA -0.120 4.220 4.340 0.000 0.000 0.208 10 L C 2.538 179.275 176.870 -0.222 0.000 1.073 10 L CA 2.316 57.076 54.840 -0.134 0.000 0.745 10 L CB -1.264 40.858 42.059 0.106 0.000 0.894 10 L HN 0.282 nan 8.230 nan 0.000 0.432 11 T N -0.035 114.412 114.554 -0.179 0.000 2.746 11 T HA -0.157 4.193 4.350 0.000 0.000 0.267 11 T C 1.928 176.473 174.700 -0.259 0.000 1.039 11 T CA 1.309 63.303 62.100 -0.176 0.000 1.142 11 T CB -0.627 68.154 68.868 -0.144 0.000 0.866 11 T HN 0.521 nan 8.240 nan 0.000 0.444 12 A N 1.120 123.724 122.820 -0.360 0.000 1.883 12 A HA -0.075 4.245 4.320 0.000 0.000 0.217 12 A C 2.611 179.935 177.584 -0.433 0.000 1.186 12 A CA 1.484 53.253 52.037 -0.448 0.000 0.624 12 A CB -1.148 17.539 19.000 -0.522 0.000 0.822 12 A HN 0.346 nan 8.150 nan 0.000 0.444 13 V N -0.115 119.535 119.914 -0.441 0.000 2.287 13 V HA -0.300 3.820 4.120 0.000 0.000 0.248 13 V C 2.651 178.608 176.094 -0.229 0.000 1.053 13 V CA 2.444 64.512 62.300 -0.387 0.000 1.027 13 V CB -0.773 30.682 31.823 -0.613 0.000 0.646 13 V HN 0.550 nan 8.190 nan 0.000 0.447 14 R N -0.659 119.717 120.500 -0.207 0.000 2.148 14 R HA -0.104 4.236 4.340 0.000 0.000 0.227 14 R C 2.481 178.722 176.300 -0.098 0.000 1.103 14 R CA 1.156 57.184 56.100 -0.120 0.000 0.983 14 R CB -0.321 29.921 30.300 -0.096 0.000 0.874 14 R HN 0.488 nan 8.270 nan 0.000 0.451 15 R N 0.235 120.642 120.500 -0.154 0.000 2.062 15 R HA -0.122 4.218 4.340 0.000 0.000 0.231 15 R C 1.238 177.554 176.300 0.026 0.000 1.136 15 R CA 1.730 57.763 56.100 -0.110 0.000 0.948 15 R CB -0.127 30.038 30.300 -0.226 0.000 0.845 15 R HN 0.444 nan 8.270 nan 0.000 0.430 16 H N -0.792 118.247 119.070 -0.051 0.000 2.544 16 H HA 0.109 4.665 4.556 0.000 0.000 0.269 16 H C 0.296 175.601 175.328 -0.038 0.000 0.970 16 H CA 0.218 56.245 56.048 -0.036 0.000 1.219 16 H CB 0.503 30.247 29.762 -0.029 0.000 1.421 16 H HN 0.218 nan 8.280 nan 0.000 0.555 17 S N 1.893 117.629 115.700 0.059 0.000 3.356 17 S HA -0.093 4.377 4.470 0.000 0.000 0.376 17 S C -2.421 172.195 174.600 0.026 0.000 0.924 17 S CA -0.555 57.655 58.200 0.016 0.000 1.316 17 S CB -0.632 62.573 63.200 0.009 0.000 0.922 17 S HN 0.373 nan 8.310 nan 0.000 0.553 18 P HA 0.124 nan 4.420 nan 0.000 0.266 18 P C -0.029 177.282 177.300 0.019 0.000 1.195 18 P CA -0.497 62.620 63.100 0.030 0.000 0.768 18 P CB 0.542 32.262 31.700 0.033 0.000 0.838 19 L N 5.063 126.296 121.223 0.016 0.000 2.342 19 L HA 0.146 4.486 4.340 0.000 0.000 0.285 19 L C -0.490 176.402 176.870 0.035 0.000 1.095 19 L CA -0.172 54.676 54.840 0.014 0.000 0.843 19 L CB 0.140 42.199 42.059 -0.001 0.000 1.201 19 L HN 0.063 nan 8.230 nan 0.000 0.445 20 V N 6.026 125.965 119.914 0.042 0.000 2.334 20 V HA 0.182 4.302 4.120 0.000 0.000 0.267 20 V C 0.178 176.335 176.094 0.105 0.000 1.040 20 V CA -0.528 61.808 62.300 0.061 0.000 0.866 20 V CB 0.381 32.231 31.823 0.044 0.000 1.019 20 V HN 0.742 nan 8.190 nan 0.000 0.468 21 H N 4.623 123.690 119.070 -0.005 0.000 2.652 21 H HA 0.494 5.050 4.556 0.000 0.000 0.298 21 H C -0.071 175.264 175.328 0.011 0.000 1.076 21 H CA -0.395 55.648 56.048 -0.009 0.000 1.360 21 H CB 0.885 30.636 29.762 -0.019 0.000 1.421 21 H HN 0.699 nan 8.280 nan 0.000 0.464 22 S N 6.152 121.938 115.700 0.144 0.000 2.561 22 S HA 0.381 4.851 4.470 0.000 0.000 0.303 22 S C -0.389 174.276 174.600 0.109 0.000 1.110 22 S CA -1.001 57.208 58.200 0.014 0.000 1.034 22 S CB 1.315 64.545 63.200 0.049 0.000 1.010 22 S HN 0.584 nan 8.310 nan 0.000 0.482 23 I N 3.151 123.735 120.570 0.024 0.000 2.310 23 I HA 0.344 4.514 4.170 0.000 0.000 0.287 23 I C 0.515 176.688 176.117 0.093 0.000 1.073 23 I CA -0.025 61.392 61.300 0.195 0.000 1.216 23 I CB 0.859 38.910 38.000 0.085 0.000 1.415 23 I HN 0.724 nan 8.210 nan 0.000 0.480 24 T N 3.991 118.621 114.554 0.126 0.000 2.724 24 T HA 0.388 4.738 4.350 0.000 0.000 0.274 24 T C -0.474 174.187 174.700 -0.064 0.000 0.984 24 T CA -0.740 61.377 62.100 0.027 0.000 1.024 24 T CB 1.350 70.261 68.868 0.071 0.000 1.320 24 T HN 0.688 nan 8.240 nan 0.000 0.555 25 N N 0.311 118.991 118.700 -0.033 0.000 2.530 25 N HA 0.183 4.923 4.740 0.000 0.000 0.277 25 N C 0.560 176.055 175.510 -0.025 0.000 1.168 25 N CA -0.309 52.710 53.050 -0.051 0.000 0.979 25 N CB -0.028 38.447 38.487 -0.020 0.000 1.141 25 N HN 0.773 nan 8.380 nan 0.000 0.459 26 N N 0.332 119.005 118.700 -0.044 0.000 2.515 26 N HA -0.071 4.669 4.740 0.000 0.000 0.191 26 N C -0.119 175.406 175.510 0.026 0.000 1.182 26 N CA -0.172 52.877 53.050 -0.002 0.000 0.879 26 N CB 0.082 38.559 38.487 -0.018 0.000 0.984 26 N HN 0.287 nan 8.380 nan 0.000 0.453 27 V N 0.449 120.378 119.914 0.025 0.000 3.354 27 V HA -0.028 4.092 4.120 0.000 0.000 0.258 27 V C 1.693 177.821 176.094 0.058 0.000 1.159 27 V CA 0.709 63.027 62.300 0.031 0.000 1.125 27 V CB 0.644 32.479 31.823 0.019 0.000 0.774 27 V HN 0.547 nan 8.190 nan 0.000 0.464 28 V N -3.329 116.634 119.914 0.083 0.000 3.252 28 V HA 0.143 4.263 4.120 0.000 0.000 0.320 28 V C 1.895 178.084 176.094 0.157 0.000 1.459 28 V CA 0.727 63.112 62.300 0.141 0.000 1.095 28 V CB -0.505 31.406 31.823 0.147 0.000 0.997 28 V HN 0.458 nan 8.190 nan 0.000 0.469 29 T N -1.233 113.398 114.554 0.128 0.000 2.607 29 T HA -0.322 4.028 4.350 0.000 0.000 0.267 29 T C 1.880 176.658 174.700 0.130 0.000 1.049 29 T CA 2.360 64.542 62.100 0.137 0.000 1.162 29 T CB -0.906 68.051 68.868 0.149 0.000 0.863 29 T HN 0.530 nan 8.240 nan 0.000 0.424 30 N N 0.455 119.235 118.700 0.132 0.000 2.120 30 N HA -0.128 4.613 4.740 0.000 0.000 0.188 30 N C 1.783 177.395 175.510 0.169 0.000 1.024 30 N CA 1.384 54.511 53.050 0.128 0.000 0.852 30 N CB -0.424 38.134 38.487 0.117 0.000 1.003 30 N HN 0.422 nan 8.380 nan 0.000 0.424 31 F N 1.847 121.820 119.950 0.038 0.000 2.186 31 F HA -0.034 4.493 4.527 0.000 0.000 0.299 31 F C 2.381 178.209 175.800 0.046 0.000 1.090 31 F CA 1.210 59.233 58.000 0.037 0.000 1.307 31 F CB -0.763 38.260 39.000 0.039 0.000 1.019 31 F HN -0.032 nan 8.300 nan 0.000 0.489 32 T N 0.425 115.006 114.554 0.045 0.000 2.674 32 T HA -0.167 4.183 4.350 0.000 0.000 0.265 32 T C 2.262 176.921 174.700 -0.068 0.000 1.039 32 T CA 1.596 63.669 62.100 -0.044 0.000 1.150 32 T CB -0.885 68.008 68.868 0.042 0.000 0.864 32 T HN 0.310 nan 8.240 nan 0.000 0.427 33 A N 1.713 124.528 122.820 -0.009 0.000 1.933 33 A HA -0.154 4.166 4.320 0.000 0.000 0.218 33 A C 2.139 179.699 177.584 -0.039 0.000 1.175 33 A CA 1.916 53.948 52.037 -0.009 0.000 0.628 33 A CB -0.881 18.131 19.000 0.019 0.000 0.814 33 A HN 0.616 nan 8.150 nan 0.000 0.444 34 N N -0.715 117.952 118.700 -0.056 0.000 2.216 34 N HA -0.050 4.690 4.740 0.000 0.000 0.183 34 N C 1.848 177.276 175.510 -0.136 0.000 1.017 34 N CA 0.720 53.730 53.050 -0.068 0.000 0.861 34 N CB -0.229 38.245 38.487 -0.021 0.000 0.986 34 N HN 0.488 nan 8.380 nan 0.000 0.428 35 G N 1.199 109.841 108.800 -0.263 0.000 2.404 35 G HA2 -0.175 3.786 3.960 0.000 0.000 0.215 35 G HA3 -0.175 3.786 3.960 0.000 0.000 0.215 35 G C 1.462 176.296 174.900 -0.109 0.000 1.174 35 G CA 0.367 45.307 45.100 -0.267 0.000 0.780 35 G HN 0.122 nan 8.290 nan 0.000 0.537 36 L N -0.121 121.054 121.223 -0.081 0.000 2.046 36 L HA -0.012 4.329 4.340 0.000 0.000 0.208 36 L C 2.918 179.775 176.870 -0.022 0.000 1.077 36 L CA 0.585 55.408 54.840 -0.028 0.000 0.747 36 L CB -0.357 41.692 42.059 -0.016 0.000 0.896 36 L HN 0.186 nan 8.230 nan 0.000 0.432 37 L N -0.650 120.554 121.223 -0.032 0.000 2.056 37 L HA -0.182 4.159 4.340 0.000 0.000 0.207 37 L C 2.876 179.732 176.870 -0.024 0.000 1.078 37 L CA 1.058 55.884 54.840 -0.023 0.000 0.749 37 L CB -0.664 41.382 42.059 -0.021 0.000 0.901 37 L HN 0.240 nan 8.230 nan 0.000 0.433 38 A N 0.081 122.880 122.820 -0.035 0.000 1.883 38 A HA -0.252 4.068 4.320 0.000 0.000 0.217 38 A C 2.209 179.783 177.584 -0.017 0.000 1.186 38 A CA 1.815 53.833 52.037 -0.031 0.000 0.624 38 A CB -0.776 18.194 19.000 -0.051 0.000 0.822 38 A HN 0.327 nan 8.150 nan 0.000 0.444 39 L N -1.164 120.055 121.223 -0.006 0.000 2.042 39 L HA 0.056 4.397 4.340 0.000 0.000 0.210 39 L C 1.663 178.532 176.870 -0.002 0.000 1.076 39 L CA 2.624 57.475 54.840 0.019 0.000 0.749 39 L CB -0.305 41.789 42.059 0.058 0.000 0.893 39 L HN 0.811 nan 8.230 nan 0.000 0.432 40 G N -2.956 105.837 108.800 -0.012 0.000 2.234 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.153 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.153 40 G C 0.277 175.162 174.900 -0.023 0.000 1.013 40 G CA 0.062 45.149 45.100 -0.022 0.000 0.712 40 G HN 0.760 nan 8.290 nan 0.000 0.491 41 A N -0.063 122.747 122.820 -0.016 0.000 2.274 41 A HA 0.883 5.203 4.320 0.000 0.000 0.297 41 A C 0.483 178.064 177.584 -0.006 0.000 1.191 41 A CA 0.194 52.224 52.037 -0.011 0.000 0.889 41 A CB 0.960 19.959 19.000 -0.001 0.000 1.294 41 A HN 0.899 nan 8.150 nan 0.000 0.506 42 S N 2.265 117.965 115.700 -0.001 0.000 2.594 42 S HA 0.513 4.983 4.470 0.000 0.000 0.322 42 S C -2.705 171.897 174.600 0.002 0.000 1.085 42 S CA -0.930 57.268 58.200 -0.003 0.000 1.116 42 S CB 1.139 64.335 63.200 -0.005 0.000 0.979 42 S HN 0.582 nan 8.310 nan 0.000 0.465 43 P HA 0.472 nan 4.420 nan 0.000 0.281 43 P C -0.961 176.339 177.300 0.001 0.000 1.249 43 P CA -0.526 62.580 63.100 0.009 0.000 0.810 43 P CB 1.535 33.238 31.700 0.006 0.000 1.008 44 V N 3.529 123.451 119.914 0.014 0.000 2.882 44 V HA 0.424 4.544 4.120 0.000 0.000 0.295 44 V C -1.496 174.606 176.094 0.013 0.000 1.273 44 V CA -0.583 61.702 62.300 -0.025 0.000 0.949 44 V CB 1.993 33.769 31.823 -0.078 0.000 1.071 44 V HN 0.361 nan 8.190 nan 0.000 0.432 45 M N 5.670 125.234 119.600 -0.060 0.000 2.311 45 M HA 0.916 5.397 4.480 0.000 0.000 0.325 45 M C -0.285 175.796 176.300 -0.365 0.000 1.061 45 M CA -0.117 55.118 55.300 -0.107 0.000 0.957 45 M CB 1.845 34.381 32.600 -0.107 0.000 1.646 45 M HN 0.945 nan 8.290 nan 0.000 0.434 46 A N 2.868 125.488 122.820 -0.333 0.000 2.437 46 A HA 0.680 5.001 4.320 0.000 0.000 0.293 46 A C -1.226 176.280 177.584 -0.129 0.000 1.038 46 A CA -0.595 51.228 52.037 -0.357 0.000 0.708 46 A CB 0.533 19.358 19.000 -0.292 0.000 1.251 46 A HN 0.928 nan 8.150 nan 0.000 0.409 47 Y N 1.479 121.833 120.300 0.090 0.000 2.430 47 Y HA 0.459 5.009 4.550 -0.000 0.000 0.254 47 Y C 1.529 177.463 175.900 0.056 0.000 1.088 47 Y CA 0.036 58.182 58.100 0.078 0.000 1.267 47 Y CB 0.400 38.892 38.460 0.054 0.000 1.204 47 Y HN 0.744 nan 8.280 nan 0.000 0.515 48 A N 2.623 125.529 122.820 0.144 0.000 2.520 48 A HA 0.063 4.383 4.320 0.000 0.000 0.245 48 A C 1.467 179.095 177.584 0.075 0.000 1.072 48 A CA -0.260 51.834 52.037 0.094 0.000 0.761 48 A CB 0.305 19.334 19.000 0.048 0.000 1.004 48 A HN 0.597 nan 8.150 nan 0.000 0.499 49 K N 1.709 122.149 120.400 0.067 0.000 2.280 49 K HA -0.152 4.168 4.320 0.000 0.000 0.202 49 K C 0.564 177.186 176.600 0.037 0.000 1.047 49 K CA 1.860 58.179 56.287 0.053 0.000 0.942 49 K CB -0.075 32.453 32.500 0.046 0.000 0.739 49 K HN 0.631 nan 8.250 nan 0.000 0.457 50 E N 1.216 121.434 120.200 0.030 0.000 2.409 50 E HA -0.160 4.190 4.350 0.000 0.000 0.198 50 E C 1.215 177.818 176.600 0.006 0.000 1.024 50 E CA 1.436 57.846 56.400 0.017 0.000 0.861 50 E CB 0.162 29.870 29.700 0.013 0.000 0.788 50 E HN 0.813 nan 8.360 nan 0.000 0.521 51 E N -1.485 118.718 120.200 0.006 0.000 2.633 51 E HA -0.032 4.318 4.350 0.000 0.000 0.214 51 E C 1.614 178.207 176.600 -0.011 0.000 0.898 51 E CA 0.547 56.937 56.400 -0.016 0.000 1.422 51 E CB -0.205 29.469 29.700 -0.043 0.000 1.398 51 E HN 0.106 nan 8.360 nan 0.000 0.752 52 V N 0.306 120.243 119.914 0.037 0.000 2.324 52 V HA -0.228 3.892 4.120 0.000 0.000 0.250 52 V C 2.546 178.691 176.094 0.086 0.000 1.060 52 V CA 1.979 64.345 62.300 0.110 0.000 1.042 52 V CB -1.201 30.714 31.823 0.153 0.000 0.650 52 V HN 0.345 nan 8.190 nan 0.000 0.450 53 A N 0.601 123.444 122.820 0.040 0.000 1.883 53 A HA -0.252 4.068 4.320 0.000 0.000 0.217 53 A C 2.036 179.596 177.584 -0.041 0.000 1.186 53 A CA 2.138 54.182 52.037 0.012 0.000 0.624 53 A CB -0.918 18.091 19.000 0.016 0.000 0.822 53 A HN 0.615 nan 8.150 nan 0.000 0.444 54 D N -1.038 119.335 120.400 -0.045 0.000 2.117 54 D HA -0.150 4.490 4.640 0.000 0.000 0.197 54 D C 1.858 178.096 176.300 -0.104 0.000 0.987 54 D CA 1.792 55.746 54.000 -0.076 0.000 0.829 54 D CB -0.284 40.482 40.800 -0.058 0.000 0.961 54 D HN 0.434 nan 8.370 nan 0.000 0.460 55 M N 0.891 120.423 119.600 -0.114 0.000 2.175 55 M HA -0.031 4.449 4.480 0.000 0.000 0.264 55 M C 1.938 178.179 176.300 -0.099 0.000 1.063 55 M CA 1.162 56.340 55.300 -0.203 0.000 1.119 55 M CB -0.108 32.215 32.600 -0.462 0.000 1.377 55 M HN -0.028 nan 8.290 nan 0.000 0.415 56 A N 0.806 123.662 122.820 0.060 0.000 1.902 56 A HA -0.215 4.106 4.320 0.000 0.000 0.217 56 A C 2.056 179.618 177.584 -0.036 0.000 1.181 56 A CA 2.025 54.149 52.037 0.146 0.000 0.623 56 A CB -0.890 18.182 19.000 0.119 0.000 0.818 56 A HN 0.711 nan 8.150 nan 0.000 0.443 57 K N 0.468 120.748 120.400 -0.201 0.000 2.280 57 K HA -0.045 4.276 4.320 0.000 0.000 0.202 57 K C 1.316 177.814 176.600 -0.170 0.000 1.047 57 K CA 1.612 57.663 56.287 -0.395 0.000 0.942 57 K CB -0.625 31.316 32.500 -0.931 0.000 0.739 57 K HN 0.683 nan 8.250 nan 0.000 0.457 58 I N -2.253 118.254 120.570 -0.106 0.000 3.891 58 I HA 0.377 4.548 4.170 0.000 0.000 0.331 58 I C 0.174 176.273 176.117 -0.031 0.000 1.406 58 I CA -0.961 60.305 61.300 -0.057 0.000 1.139 58 I CB 0.568 38.532 38.000 -0.061 0.000 1.056 58 I HN 0.032 nan 8.210 nan 0.000 0.399 59 A N 0.765 123.579 122.820 -0.009 0.000 2.306 59 A HA 0.726 5.046 4.320 0.000 0.000 0.330 59 A C 1.201 178.801 177.584 0.028 0.000 1.146 59 A CA -0.062 51.989 52.037 0.023 0.000 0.827 59 A CB 1.139 20.188 19.000 0.082 0.000 1.178 59 A HN 0.345 nan 8.150 nan 0.000 0.490 60 G N -0.261 108.558 108.800 0.032 0.000 2.464 60 G HA2 0.439 4.399 3.960 0.000 0.000 0.217 60 G HA3 0.439 4.399 3.960 0.000 0.000 0.217 60 G C 0.484 175.408 174.900 0.040 0.000 1.138 60 G CA 1.193 46.313 45.100 0.034 0.000 0.793 60 G HN 1.741 nan 8.290 nan 0.000 0.539 61 A N -0.719 122.127 122.820 0.044 0.000 2.566 61 A HA 0.617 4.937 4.320 0.000 0.000 0.297 61 A C -1.685 175.917 177.584 0.030 0.000 1.059 61 A CA -0.486 51.572 52.037 0.036 0.000 0.691 61 A CB 1.288 20.311 19.000 0.038 0.000 1.282 61 A HN 0.226 nan 8.150 nan 0.000 0.401 62 L N 2.727 123.948 121.223 -0.002 0.000 2.322 62 L HA 0.784 5.124 4.340 0.000 0.000 0.281 62 L C -1.422 175.405 176.870 -0.072 0.000 1.014 62 L CA -0.619 54.181 54.840 -0.066 0.000 0.815 62 L CB 1.571 43.581 42.059 -0.081 0.000 1.247 62 L HN 0.540 nan 8.230 nan 0.000 0.421 63 V N 6.072 125.927 119.914 -0.099 0.000 2.483 63 V HA 0.443 4.564 4.120 0.000 0.000 0.297 63 V C -0.064 175.983 176.094 -0.078 0.000 1.027 63 V CA -0.581 61.680 62.300 -0.065 0.000 0.855 63 V CB 1.958 33.761 31.823 -0.033 0.000 0.995 63 V HN 0.588 nan 8.190 nan 0.000 0.424 64 L N 4.692 125.877 121.223 -0.062 0.000 2.307 64 L HA 0.651 4.991 4.340 0.000 0.000 0.284 64 L C -0.120 176.726 176.870 -0.040 0.000 1.023 64 L CA -0.301 54.506 54.840 -0.055 0.000 0.810 64 L CB 1.476 43.502 42.059 -0.056 0.000 1.231 64 L HN 0.595 nan 8.230 nan 0.000 0.423 65 N N 3.813 122.493 118.700 -0.033 0.000 2.430 65 N HA 0.304 5.044 4.740 0.000 0.000 0.290 65 N C -0.129 175.357 175.510 -0.040 0.000 1.063 65 N CA -0.488 52.545 53.050 -0.029 0.000 0.883 65 N CB 2.168 40.648 38.487 -0.012 0.000 1.465 65 N HN 0.716 nan 8.380 nan 0.000 0.493 66 I N 0.893 121.435 120.570 -0.046 0.000 3.858 66 I HA 0.379 4.550 4.170 0.000 0.000 0.325 66 I C 1.560 177.655 176.117 -0.037 0.000 1.403 66 I CA -0.461 60.806 61.300 -0.056 0.000 1.169 66 I CB -0.030 37.919 38.000 -0.086 0.000 1.077 66 I HN 0.426 nan 8.210 nan 0.000 0.403 67 G N 2.368 111.153 108.800 -0.025 0.000 2.505 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 67 G C 1.097 175.994 174.900 -0.006 0.000 1.145 67 G CA 1.655 46.748 45.100 -0.012 0.000 0.761 67 G HN 0.597 nan 8.290 nan 0.000 0.571 68 T N -1.438 113.107 114.554 -0.015 0.000 3.741 68 T HA 0.544 4.894 4.350 0.000 0.000 0.242 68 T C 0.338 175.036 174.700 -0.003 0.000 1.042 68 T CA -0.619 61.478 62.100 -0.005 0.000 1.278 68 T CB -0.219 68.638 68.868 -0.020 0.000 0.994 68 T HN 0.485 nan 8.240 nan 0.000 0.594 69 L N 0.327 121.563 121.223 0.020 0.000 2.482 69 L HA 0.734 5.074 4.340 0.000 0.000 0.273 69 L C 0.014 176.967 176.870 0.139 0.000 1.228 69 L CA -0.418 54.445 54.840 0.039 0.000 0.827 69 L CB 0.456 42.513 42.059 -0.004 0.000 1.099 69 L HN 0.469 nan 8.230 nan 0.000 0.494 70 S N 0.529 116.306 115.700 0.129 0.000 2.697 70 S HA 0.323 4.793 4.470 0.000 0.000 0.289 70 S C 0.387 175.109 174.600 0.204 0.000 1.149 70 S CA -0.554 57.744 58.200 0.164 0.000 0.850 70 S CB 1.749 64.985 63.200 0.060 0.000 1.151 70 S HN 0.856 nan 8.310 nan 0.000 0.491 71 K N 0.499 121.018 120.400 0.198 0.000 2.002 71 K HA -0.146 4.174 4.320 0.000 0.000 0.209 71 K C 1.470 178.127 176.600 0.095 0.000 1.048 71 K CA 2.063 58.458 56.287 0.181 0.000 0.930 71 K CB -0.497 32.080 32.500 0.128 0.000 0.714 71 K HN 0.656 nan 8.250 nan 0.000 0.438 72 E N 0.646 120.886 120.200 0.068 0.000 2.070 72 E HA -0.167 4.183 4.350 0.000 0.000 0.197 72 E C 2.057 178.685 176.600 0.046 0.000 1.004 72 E CA 1.838 58.268 56.400 0.051 0.000 0.805 72 E CB -0.337 29.390 29.700 0.045 0.000 0.744 72 E HN 0.220 nan 8.360 nan 0.000 0.451 73 S N -0.053 115.667 115.700 0.034 0.000 2.368 73 S HA -0.134 4.336 4.470 0.000 0.000 0.225 73 S C 2.139 176.744 174.600 0.009 0.000 1.030 73 S CA 1.211 59.418 58.200 0.012 0.000 0.999 73 S CB -0.319 62.862 63.200 -0.030 0.000 0.844 73 S HN 0.075 nan 8.310 nan 0.000 0.459 74 V N 2.566 122.483 119.914 0.006 0.000 2.307 74 V HA -0.143 3.977 4.120 0.000 0.000 0.245 74 V C 2.494 178.587 176.094 -0.002 0.000 1.045 74 V CA 1.505 63.793 62.300 -0.020 0.000 1.024 74 V CB -0.695 31.097 31.823 -0.052 0.000 0.651 74 V HN 0.448 nan 8.190 nan 0.000 0.449 75 E N 0.956 121.168 120.200 0.020 0.000 2.085 75 E HA -0.229 4.121 4.350 0.000 0.000 0.194 75 E C 2.374 178.991 176.600 0.027 0.000 0.994 75 E CA 1.603 58.017 56.400 0.024 0.000 0.801 75 E CB -0.577 29.144 29.700 0.034 0.000 0.743 75 E HN 0.585 nan 8.360 nan 0.000 0.453 76 A N 1.628 124.471 122.820 0.037 0.000 1.877 76 A HA -0.158 4.162 4.320 0.000 0.000 0.216 76 A C 2.352 179.958 177.584 0.037 0.000 1.186 76 A CA 1.669 53.737 52.037 0.051 0.000 0.620 76 A CB -0.607 18.442 19.000 0.082 0.000 0.822 76 A HN 0.139 nan 8.150 nan 0.000 0.443 77 M N -0.721 118.890 119.600 0.018 0.000 2.144 77 M HA -0.163 4.317 4.480 0.000 0.000 0.260 77 M C 2.015 178.309 176.300 -0.010 0.000 1.067 77 M CA 1.661 56.957 55.300 -0.007 0.000 1.095 77 M CB -0.515 32.070 32.600 -0.025 0.000 1.365 77 M HN 0.431 nan 8.290 nan 0.000 0.406 78 I N -0.411 120.158 120.570 -0.003 0.000 2.406 78 I HA -0.236 3.935 4.170 0.000 0.000 0.249 78 I C 2.176 178.300 176.117 0.012 0.000 1.122 78 I CA 0.939 62.239 61.300 -0.000 0.000 1.431 78 I CB -0.272 37.728 38.000 -0.001 0.000 1.087 78 I HN 0.240 nan 8.210 nan 0.000 0.424 79 I N 1.058 121.641 120.570 0.021 0.000 2.163 79 I HA -0.304 3.866 4.170 0.000 0.000 0.243 79 I C 2.791 178.927 176.117 0.032 0.000 1.085 79 I CA 1.579 62.896 61.300 0.029 0.000 1.347 79 I CB -0.411 37.611 38.000 0.036 0.000 1.044 79 I HN 0.183 nan 8.210 nan 0.000 0.408 80 A N 0.686 123.525 122.820 0.031 0.000 1.930 80 A HA -0.059 4.261 4.320 0.000 0.000 0.217 80 A C 2.407 179.998 177.584 0.013 0.000 1.175 80 A CA 1.615 53.670 52.037 0.030 0.000 0.627 80 A CB -1.306 17.708 19.000 0.022 0.000 0.815 80 A HN 0.465 nan 8.150 nan 0.000 0.443 81 G N 0.120 108.921 108.800 0.001 0.000 2.459 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 81 G C 1.670 176.582 174.900 0.020 0.000 1.183 81 G CA 1.148 46.247 45.100 -0.001 0.000 0.776 81 G HN 0.572 nan 8.290 nan 0.000 0.552 82 K N 0.365 120.780 120.400 0.026 0.000 1.991 82 K HA -0.116 4.204 4.320 0.000 0.000 0.212 82 K C 2.835 179.477 176.600 0.070 0.000 1.049 82 K CA 1.515 57.825 56.287 0.039 0.000 0.932 82 K CB -0.479 32.042 32.500 0.034 0.000 0.717 82 K HN 0.302 nan 8.250 nan 0.000 0.441 83 S N 0.623 116.370 115.700 0.079 0.000 2.387 83 S HA -0.200 4.270 4.470 0.000 0.000 0.230 83 S C 2.078 176.782 174.600 0.174 0.000 1.035 83 S CA 1.363 59.642 58.200 0.133 0.000 1.014 83 S CB -0.252 62.979 63.200 0.052 0.000 0.836 83 S HN 0.384 nan 8.310 nan 0.000 0.466 84 A N 1.432 124.303 122.820 0.085 0.000 1.877 84 A HA -0.112 4.208 4.320 0.000 0.000 0.216 84 A C 1.966 179.613 177.584 0.105 0.000 1.186 84 A CA 1.811 53.895 52.037 0.079 0.000 0.620 84 A CB -1.154 17.867 19.000 0.034 0.000 0.822 84 A HN 0.776 nan 8.150 nan 0.000 0.443 85 N N -0.848 117.897 118.700 0.075 0.000 2.166 85 N HA -0.185 4.555 4.740 0.000 0.000 0.186 85 N C 1.746 177.291 175.510 0.058 0.000 1.019 85 N CA 1.262 54.343 53.050 0.053 0.000 0.856 85 N CB -0.112 38.394 38.487 0.032 0.000 0.993 85 N HN 0.527 nan 8.380 nan 0.000 0.426 86 E N 0.442 120.697 120.200 0.092 0.000 2.268 86 E HA -0.106 4.244 4.350 0.000 0.000 0.195 86 E C 0.358 176.896 176.600 -0.103 0.000 0.995 86 E CA 1.197 57.606 56.400 0.016 0.000 0.836 86 E CB 0.112 29.838 29.700 0.043 0.000 0.763 86 E HN 0.477 nan 8.360 nan 0.000 0.491 87 H N -1.849 117.225 119.070 0.008 0.000 2.528 87 H HA 0.393 4.950 4.556 0.000 0.000 0.282 87 H C 0.891 176.223 175.328 0.006 0.000 1.097 87 H CA 0.361 56.413 56.048 0.007 0.000 1.121 87 H CB 0.823 30.591 29.762 0.010 0.000 1.590 87 H HN 0.200 nan 8.280 nan 0.000 0.553 88 G N 0.662 109.511 108.800 0.081 0.000 2.187 88 G HA2 -0.307 3.654 3.960 0.000 0.000 0.261 88 G HA3 -0.307 3.654 3.960 0.000 0.000 0.261 88 G C 0.081 175.014 174.900 0.055 0.000 1.000 88 G CA 0.513 45.643 45.100 0.050 0.000 0.718 88 G HN 0.284 nan 8.290 nan 0.000 0.519 89 V N 2.839 122.796 119.914 0.073 0.000 2.455 89 V HA 0.357 4.477 4.120 0.000 0.000 0.273 89 V C -0.972 175.143 176.094 0.035 0.000 1.045 89 V CA -1.272 61.059 62.300 0.053 0.000 0.976 89 V CB 1.215 33.070 31.823 0.054 0.000 0.993 89 V HN 0.283 nan 8.190 nan 0.000 0.475 90 P HA 0.109 nan 4.420 nan 0.000 0.267 90 P C -0.705 176.600 177.300 0.008 0.000 1.209 90 P CA 0.166 63.276 63.100 0.016 0.000 0.763 90 P CB 0.975 32.686 31.700 0.018 0.000 0.816 91 V N 5.533 125.446 119.914 -0.001 0.000 2.435 91 V HA 0.316 4.437 4.120 0.000 0.000 0.290 91 V C 0.498 176.581 176.094 -0.018 0.000 1.030 91 V CA -0.561 61.731 62.300 -0.014 0.000 0.881 91 V CB 1.246 33.060 31.823 -0.016 0.000 0.983 91 V HN 0.354 nan 8.190 nan 0.000 0.445 92 I N 5.475 126.030 120.570 -0.025 0.000 2.433 92 I HA 0.526 4.696 4.170 0.000 0.000 0.292 92 I C -0.512 175.585 176.117 -0.034 0.000 1.001 92 I CA -0.405 60.879 61.300 -0.027 0.000 1.119 92 I CB 1.684 39.670 38.000 -0.024 0.000 1.289 92 I HN 0.494 nan 8.210 nan 0.000 0.438 93 L N 6.020 127.224 121.223 -0.032 0.000 2.329 93 L HA 0.628 4.969 4.340 0.000 0.000 0.279 93 L C -0.988 175.863 176.870 -0.032 0.000 1.014 93 L CA 0.005 54.824 54.840 -0.034 0.000 0.814 93 L CB 1.490 43.530 42.059 -0.032 0.000 1.257 93 L HN 0.523 nan 8.230 nan 0.000 0.424 94 D N 6.360 126.740 120.400 -0.033 0.000 2.446 94 D HA 0.339 4.979 4.640 0.000 0.000 0.251 94 D C -2.445 173.838 176.300 -0.028 0.000 1.137 94 D CA -1.754 52.230 54.000 -0.028 0.000 0.890 94 D CB 1.814 42.598 40.800 -0.026 0.000 1.071 94 D HN 0.378 nan 8.370 nan 0.000 0.528 95 P HA 0.013 nan 4.420 nan 0.000 0.231 95 P C 0.094 177.379 177.300 -0.025 0.000 1.756 95 P CA -0.287 62.795 63.100 -0.029 0.000 0.990 95 P CB -0.160 31.529 31.700 -0.019 0.000 1.973 96 V N 1.514 121.413 119.914 -0.025 0.000 2.434 96 V HA 0.170 4.291 4.120 0.000 0.000 0.281 96 V C 1.847 177.926 176.094 -0.026 0.000 1.005 96 V CA 1.498 63.787 62.300 -0.018 0.000 1.089 96 V CB -0.719 31.097 31.823 -0.012 0.000 0.978 96 V HN 0.735 nan 8.190 nan 0.000 0.474 97 G N 3.858 112.641 108.800 -0.027 0.000 2.176 97 G HA2 -0.123 3.837 3.960 0.000 0.000 0.253 97 G HA3 -0.123 3.837 3.960 0.000 0.000 0.253 97 G C 0.474 175.330 174.900 -0.074 0.000 0.979 97 G CA 0.079 45.154 45.100 -0.042 0.000 0.641 97 G HN 1.614 nan 8.290 nan 0.000 0.530 98 A N -0.144 122.637 122.820 -0.065 0.000 2.566 98 A HA 0.583 4.903 4.320 0.000 0.000 0.245 98 A C 2.066 179.529 177.584 -0.201 0.000 1.056 98 A CA 2.387 54.378 52.037 -0.077 0.000 0.757 98 A CB -0.181 18.810 19.000 -0.014 0.000 0.979 98 A HN 2.463 nan 8.150 nan 0.000 0.508 99 G N 1.487 110.091 108.800 -0.327 0.000 2.397 99 G HA2 -0.024 3.936 3.960 0.000 0.000 0.211 99 G HA3 -0.024 3.936 3.960 0.000 0.000 0.211 99 G C 1.498 176.129 174.900 -0.448 0.000 1.077 99 G CA 0.968 45.547 45.100 -0.868 0.000 0.649 99 G HN 1.947 nan 8.290 nan 0.000 0.511 100 A N 0.146 122.814 122.820 -0.254 0.000 1.908 100 A HA 0.372 4.692 4.320 0.000 0.000 0.218 100 A C 1.634 179.174 177.584 -0.074 0.000 1.181 100 A CA 2.994 54.954 52.037 -0.127 0.000 0.627 100 A CB -0.683 18.273 19.000 -0.073 0.000 0.818 100 A HN 2.122 nan 8.150 nan 0.000 0.445 101 T N -5.633 108.890 114.554 -0.052 0.000 2.909 101 T HA 0.539 4.889 4.350 0.000 0.000 0.299 101 T C -2.257 172.457 174.700 0.023 0.000 1.073 101 T CA -1.243 60.862 62.100 0.008 0.000 0.999 101 T CB 2.334 71.240 68.868 0.062 0.000 1.098 101 T HN -0.017 nan 8.240 nan 0.000 0.477 102 P HA -0.067 nan 4.420 nan 0.000 0.222 102 P C 1.260 178.620 177.300 0.101 0.000 1.147 102 P CA 0.531 63.668 63.100 0.061 0.000 0.790 102 P CB -0.038 31.702 31.700 0.066 0.000 0.780 103 F N 1.751 121.689 119.950 -0.020 0.000 2.102 103 F HA -0.079 4.449 4.527 0.001 0.000 0.298 103 F C 2.482 178.270 175.800 -0.019 0.000 1.105 103 F CA 1.346 59.336 58.000 -0.017 0.000 1.239 103 F CB -0.609 38.380 39.000 -0.019 0.000 0.991 103 F HN -0.275 nan 8.300 nan 0.000 0.474 104 R N -0.666 119.787 120.500 -0.078 0.000 2.075 104 R HA -0.113 4.227 4.340 0.000 0.000 0.232 104 R C 2.143 178.349 176.300 -0.157 0.000 1.126 104 R CA 1.933 57.928 56.100 -0.175 0.000 0.963 104 R CB -0.767 29.492 30.300 -0.068 0.000 0.858 104 R HN 0.254 nan 8.270 nan 0.000 0.435 105 T N 0.517 115.019 114.554 -0.087 0.000 2.674 105 T HA -0.187 4.163 4.350 0.000 0.000 0.265 105 T C 1.627 176.289 174.700 -0.063 0.000 1.039 105 T CA 1.673 63.744 62.100 -0.048 0.000 1.150 105 T CB -0.208 68.660 68.868 -0.000 0.000 0.864 105 T HN 0.244 nan 8.240 nan 0.000 0.427 106 E N 1.308 121.462 120.200 -0.076 0.000 2.077 106 E HA -0.082 4.268 4.350 0.000 0.000 0.193 106 E C 2.388 178.907 176.600 -0.135 0.000 0.989 106 E CA 1.445 57.800 56.400 -0.075 0.000 0.800 106 E CB -0.529 29.151 29.700 -0.035 0.000 0.746 106 E HN 0.331 nan 8.360 nan 0.000 0.452 107 S N 0.155 115.696 115.700 -0.265 0.000 2.370 107 S HA -0.170 4.300 4.470 0.000 0.000 0.226 107 S C 2.034 176.534 174.600 -0.168 0.000 1.033 107 S CA 1.127 59.157 58.200 -0.284 0.000 1.011 107 S CB -0.587 62.318 63.200 -0.491 0.000 0.852 107 S HN 0.521 nan 8.310 nan 0.000 0.457 108 A N 1.813 124.547 122.820 -0.143 0.000 1.908 108 A HA -0.125 4.195 4.320 0.000 0.000 0.218 108 A C 2.146 179.694 177.584 -0.061 0.000 1.181 108 A CA 1.369 53.354 52.037 -0.087 0.000 0.627 108 A CB -0.442 18.519 19.000 -0.065 0.000 0.818 108 A HN 0.436 nan 8.150 nan 0.000 0.445 109 R N -0.989 119.477 120.500 -0.055 0.000 2.148 109 R HA -0.080 4.260 4.340 0.000 0.000 0.223 109 R C 1.712 177.990 176.300 -0.036 0.000 1.088 109 R CA 1.224 57.303 56.100 -0.035 0.000 0.985 109 R CB -0.292 29.994 30.300 -0.023 0.000 0.880 109 R HN 0.590 nan 8.270 nan 0.000 0.451 110 D N 0.720 121.090 120.400 -0.051 0.000 2.144 110 D HA -0.067 4.573 4.640 0.000 0.000 0.200 110 D C 1.679 177.957 176.300 -0.036 0.000 0.978 110 D CA 0.928 54.903 54.000 -0.042 0.000 0.833 110 D CB 0.138 40.905 40.800 -0.055 0.000 0.961 110 D HN 0.105 nan 8.370 nan 0.000 0.470 111 I N 0.118 120.660 120.570 -0.046 0.000 2.252 111 I HA -0.185 3.985 4.170 0.000 0.000 0.245 111 I C 2.171 178.271 176.117 -0.027 0.000 1.102 111 I CA 0.648 61.925 61.300 -0.038 0.000 1.385 111 I CB -0.153 37.819 38.000 -0.048 0.000 1.064 111 I HN 0.082 nan 8.210 nan 0.000 0.414 112 I N 0.467 121.021 120.570 -0.027 0.000 2.315 112 I HA -0.243 3.928 4.170 0.000 0.000 0.248 112 I C 2.647 178.756 176.117 -0.014 0.000 1.117 112 I CA 1.279 62.567 61.300 -0.019 0.000 1.404 112 I CB -0.364 37.625 38.000 -0.018 0.000 1.071 112 I HN 0.168 nan 8.210 nan 0.000 0.419 113 R N 0.336 120.828 120.500 -0.014 0.000 2.115 113 R HA -0.119 4.221 4.340 0.000 0.000 0.226 113 R C 1.898 178.194 176.300 -0.007 0.000 1.100 113 R CA 1.007 57.101 56.100 -0.009 0.000 0.980 113 R CB -0.104 30.191 30.300 -0.009 0.000 0.875 113 R HN 0.221 nan 8.270 nan 0.000 0.445 114 E N -0.344 119.851 120.200 -0.009 0.000 2.340 114 E HA 0.084 4.434 4.350 0.000 0.000 0.194 114 E C -0.317 176.281 176.600 -0.003 0.000 0.996 114 E CA 0.352 56.749 56.400 -0.005 0.000 0.869 114 E CB 0.746 30.444 29.700 -0.005 0.000 0.835 114 E HN -0.075 nan 8.360 nan 0.000 0.493 115 V N 1.183 121.093 119.914 -0.007 0.000 2.656 115 V HA 0.378 4.498 4.120 0.000 0.000 0.307 115 V C -0.166 175.924 176.094 -0.006 0.000 1.051 115 V CA -0.944 61.353 62.300 -0.005 0.000 0.893 115 V CB 2.162 33.980 31.823 -0.010 0.000 0.999 115 V HN -0.065 nan 8.190 nan 0.000 0.426 116 R N 3.898 124.396 120.500 -0.002 0.000 2.267 116 R HA 0.548 4.888 4.340 0.000 0.000 0.319 116 R C -1.081 175.216 176.300 -0.006 0.000 1.067 116 R CA -0.261 55.837 56.100 -0.004 0.000 0.936 116 R CB 0.595 30.895 30.300 -0.000 0.000 1.006 116 R HN 0.529 nan 8.270 nan 0.000 0.452 117 L N 2.008 123.225 121.223 -0.010 0.000 2.317 117 L HA 0.354 4.694 4.340 0.000 0.000 0.281 117 L C 1.089 177.951 176.870 -0.014 0.000 1.024 117 L CA -0.334 54.498 54.840 -0.013 0.000 0.810 117 L CB 1.862 43.911 42.059 -0.017 0.000 1.240 117 L HN 0.732 nan 8.230 nan 0.000 0.427 118 A N 2.741 125.552 122.820 -0.015 0.000 1.930 118 A HA 0.506 4.826 4.320 0.000 0.000 0.215 118 A C 0.870 178.439 177.584 -0.025 0.000 1.176 118 A CA 1.322 53.347 52.037 -0.019 0.000 0.632 118 A CB -0.019 18.973 19.000 -0.014 0.000 0.819 118 A HN 0.781 nan 8.150 nan 0.000 0.445 119 A N -1.592 121.214 122.820 -0.023 0.000 2.610 119 A HA 0.696 5.016 4.320 0.000 0.000 0.291 119 A C -1.386 176.183 177.584 -0.025 0.000 1.086 119 A CA -0.455 51.566 52.037 -0.026 0.000 0.677 119 A CB 0.704 19.685 19.000 -0.032 0.000 1.278 119 A HN 0.300 nan 8.150 nan 0.000 0.414 120 I N 0.832 121.388 120.570 -0.025 0.000 2.512 120 I HA 0.485 4.655 4.170 0.000 0.000 0.287 120 I C -0.267 175.835 176.117 -0.025 0.000 1.069 120 I CA -0.416 60.870 61.300 -0.024 0.000 1.056 120 I CB 1.985 39.975 38.000 -0.018 0.000 1.229 120 I HN 0.688 nan 8.210 nan 0.000 0.429 121 R N 4.234 124.716 120.500 -0.030 0.000 2.599 121 R HA 0.868 5.209 4.340 0.000 0.000 0.295 121 R C -0.713 175.573 176.300 -0.023 0.000 0.963 121 R CA -0.421 55.660 56.100 -0.032 0.000 0.883 121 R CB 2.359 32.628 30.300 -0.051 0.000 1.171 121 R HN 0.922 nan 8.270 nan 0.000 0.450 122 G N 2.006 110.798 108.800 -0.014 0.000 2.349 122 G HA2 0.044 4.005 3.960 0.000 0.000 0.294 122 G HA3 0.044 4.005 3.960 0.000 0.000 0.294 122 G C -1.491 173.412 174.900 0.004 0.000 1.380 122 G CA -1.019 44.079 45.100 -0.004 0.000 0.811 122 G HN 0.774 nan 8.290 nan 0.000 0.519 123 N N -0.505 118.203 118.700 0.013 0.000 2.379 123 N HA 0.459 5.200 4.740 0.000 0.000 0.260 123 N C 1.659 177.183 175.510 0.024 0.000 1.254 123 N CA 0.052 53.112 53.050 0.017 0.000 0.958 123 N CB 1.771 40.270 38.487 0.021 0.000 1.208 123 N HN 0.719 nan 8.380 nan 0.000 0.532 124 A N 0.596 123.430 122.820 0.022 0.000 1.903 124 A HA -0.225 4.095 4.320 0.000 0.000 0.219 124 A C 2.332 179.940 177.584 0.039 0.000 1.191 124 A CA 2.440 54.490 52.037 0.023 0.000 0.638 124 A CB -1.544 17.466 19.000 0.017 0.000 0.823 124 A HN 0.866 nan 8.150 nan 0.000 0.451 125 A N -0.419 122.440 122.820 0.064 0.000 1.873 125 A HA -0.147 4.173 4.320 0.000 0.000 0.215 125 A C 1.903 179.616 177.584 0.215 0.000 1.186 125 A CA 1.632 53.749 52.037 0.134 0.000 0.616 125 A CB -0.605 18.485 19.000 0.149 0.000 0.823 125 A HN 0.654 nan 8.150 nan 0.000 0.442 126 E N -0.137 120.137 120.200 0.123 0.000 2.058 126 E HA -0.181 4.169 4.350 0.000 0.000 0.194 126 E C 1.886 178.540 176.600 0.089 0.000 0.997 126 E CA 1.238 57.695 56.400 0.095 0.000 0.801 126 E CB -0.295 29.425 29.700 0.033 0.000 0.746 126 E HN 0.508 nan 8.360 nan 0.000 0.450 127 I N 1.259 121.861 120.570 0.054 0.000 2.208 127 I HA -0.267 3.903 4.170 0.000 0.000 0.245 127 I C 2.507 178.638 176.117 0.023 0.000 1.097 127 I CA 1.345 62.662 61.300 0.029 0.000 1.363 127 I CB -1.306 36.703 38.000 0.014 0.000 1.051 127 I HN 0.070 nan 8.210 nan 0.000 0.413 128 A N -0.115 122.713 122.820 0.013 0.000 1.933 128 A HA -0.231 4.089 4.320 0.000 0.000 0.218 128 A C 2.124 179.650 177.584 -0.097 0.000 1.175 128 A CA 1.649 53.651 52.037 -0.058 0.000 0.628 128 A CB -0.988 17.945 19.000 -0.112 0.000 0.814 128 A HN 0.481 nan 8.150 nan 0.000 0.444 129 H N -0.907 118.158 119.070 -0.008 0.000 2.428 129 H HA -0.021 4.535 4.556 0.001 0.000 0.296 129 H C 2.301 177.620 175.328 -0.014 0.000 1.062 129 H CA 1.800 57.842 56.048 -0.009 0.000 1.350 129 H CB -0.160 29.597 29.762 -0.009 0.000 1.403 129 H HN 0.436 nan 8.280 nan 0.000 0.533 130 T N 0.130 114.743 114.554 0.098 0.000 2.746 130 T HA -0.156 4.194 4.350 0.000 0.000 0.267 130 T C 2.259 176.968 174.700 0.016 0.000 1.039 130 T CA 1.725 63.849 62.100 0.040 0.000 1.142 130 T CB -0.387 68.494 68.868 0.021 0.000 0.866 130 T HN 0.382 nan 8.240 nan 0.000 0.444 131 V N -1.512 118.405 119.914 0.006 0.000 2.599 131 V HA 0.609 4.729 4.120 0.000 0.000 0.245 131 V C 0.956 177.041 176.094 -0.013 0.000 1.046 131 V CA 0.838 63.135 62.300 -0.006 0.000 1.065 131 V CB -0.626 31.191 31.823 -0.010 0.000 0.703 131 V HN 0.603 nan 8.190 nan 0.000 0.464 132 G N -2.548 106.236 108.800 -0.027 0.000 2.329 132 G HA2 0.637 4.598 3.960 0.000 0.000 0.308 132 G HA3 0.637 4.598 3.960 0.000 0.000 0.308 132 G C -0.931 173.928 174.900 -0.068 0.000 1.587 132 G CA -0.127 44.951 45.100 -0.036 0.000 0.978 132 G HN 1.406 nan 8.290 nan 0.000 0.685 133 V N -1.824 118.047 119.914 -0.072 0.000 6.783 133 V HA 1.118 5.238 4.120 0.000 0.000 0.106 133 V C 1.696 177.747 176.094 -0.071 0.000 0.942 133 V CA 2.448 64.693 62.300 -0.092 0.000 0.816 133 V CB -0.541 nan 31.823 nan 0.000 1.542 133 V HN 2.955 nan 8.190 nan 0.000 0.637 134 T N -1.550 112.950 114.554 -0.090 0.000 7.877 134 T HA 0.372 4.722 4.350 0.000 0.000 0.302 134 T C 1.312 175.985 174.700 -0.044 0.000 2.092 134 T CA 1.675 63.747 62.100 -0.047 0.000 3.564 134 T CB -1.766 nan 68.868 nan 0.000 1.241 134 T HN 2.591 nan 8.240 nan 0.000 0.284 135 D N 0.328 120.700 120.400 -0.046 0.000 2.524 135 D HA 0.496 5.136 4.640 0.000 0.000 0.222 135 D C 0.133 176.405 176.300 -0.048 0.000 1.142 135 D CA 0.818 54.798 54.000 -0.034 0.000 0.973 135 D CB -1.344 nan 40.800 nan 0.000 1.025 135 D HN 1.464 nan 8.370 nan 0.000 0.519 136 W N -0.161 121.104 121.300 -0.059 0.000 2.272 136 W HA 0.880 5.540 4.660 0.000 0.000 0.318 136 W C 0.729 177.236 176.519 -0.020 0.000 1.255 136 W CA -0.201 57.105 57.345 -0.065 0.000 1.200 136 W CB -0.463 nan 29.460 nan 0.000 1.170 136 W HN 2.005 nan 8.180 nan 0.000 0.549 149 D N -0.265 120.137 120.400 0.004 0.000 2.277 149 D HA 0.369 5.009 4.640 0.000 0.000 0.209 149 D C 2.177 178.484 176.300 0.012 0.000 0.970 149 D CA 1.042 55.046 54.000 0.006 0.000 0.874 149 D CB -0.257 nan 40.800 nan 0.000 0.982 149 D HN 1.239 nan 8.370 nan 0.000 0.504 150 I N -0.417 120.162 120.570 0.016 0.000 3.264 150 I HA 0.507 4.677 4.170 0.000 0.000 0.310 150 I C 1.710 177.842 176.117 0.024 0.000 1.072 150 I CA 1.525 62.840 61.300 0.024 0.000 1.422 150 I CB -1.956 nan 38.000 nan 0.000 1.068 150 I HN 1.316 nan 8.210 nan 0.000 0.635 151 I N -1.720 118.863 120.570 0.020 0.000 2.082 151 I HA -0.042 4.129 4.170 0.000 0.000 0.254 151 I C 1.826 177.950 176.117 0.010 0.000 0.848 151 I CA 0.610 61.921 61.300 0.017 0.000 2.320 151 I CB -1.236 nan 38.000 nan 0.000 2.096 151 I HN 0.316 nan 8.210 nan 0.000 0.390 152 R N 0.604 121.106 120.500 0.003 0.000 2.222 152 R HA -0.219 4.121 4.340 0.000 0.000 0.235 152 R C 2.091 178.390 176.300 -0.001 0.000 1.112 152 R CA 2.649 58.748 56.100 -0.002 0.000 0.897 152 R CB -1.055 29.242 30.300 -0.004 0.000 0.882 152 R HN 1.025 nan 8.270 nan 0.000 0.429 153 L N 0.044 121.266 121.223 -0.002 0.000 1.990 153 L HA -0.173 4.167 4.340 0.000 0.000 0.213 153 L C 2.143 179.014 176.870 0.002 0.000 1.072 153 L CA 2.395 57.233 54.840 -0.004 0.000 0.755 153 L CB -1.045 41.011 42.059 -0.006 0.000 0.889 153 L HN 0.331 nan 8.230 nan 0.000 0.432 154 A N -1.053 121.772 122.820 0.009 0.000 1.859 154 A HA -0.351 3.970 4.320 0.000 0.000 0.217 154 A C 2.348 179.943 177.584 0.019 0.000 1.198 154 A CA 2.228 54.275 52.037 0.016 0.000 0.629 154 A CB -0.970 18.046 19.000 0.027 0.000 0.830 154 A HN 0.680 nan 8.150 nan 0.000 0.446 155 Q N -0.877 118.935 119.800 0.020 0.000 2.124 155 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 155 Q C 2.193 178.197 176.000 0.007 0.000 0.977 155 Q CA 1.764 57.578 55.803 0.018 0.000 0.850 155 Q CB -0.152 28.593 28.738 0.011 0.000 0.901 155 Q HN 0.813 nan 8.270 nan 0.000 0.429 156 Q N -0.593 119.208 119.800 0.001 0.000 2.172 156 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 156 Q C 1.999 177.998 176.000 -0.003 0.000 0.964 156 Q CA 1.006 56.807 55.803 -0.004 0.000 0.855 156 Q CB -0.021 28.712 28.738 -0.008 0.000 0.918 156 Q HN 0.450 nan 8.270 nan 0.000 0.444 157 A N 1.152 123.971 122.820 -0.001 0.000 1.898 157 A HA -0.069 4.251 4.320 0.000 0.000 0.216 157 A C 2.284 179.869 177.584 0.001 0.000 1.181 157 A CA 1.457 53.493 52.037 -0.002 0.000 0.620 157 A CB -0.653 18.347 19.000 -0.001 0.000 0.819 157 A HN 0.374 nan 8.150 nan 0.000 0.442 158 A N -0.706 122.118 122.820 0.007 0.000 1.898 158 A HA -0.190 4.130 4.320 0.000 0.000 0.216 158 A C 2.113 179.701 177.584 0.007 0.000 1.181 158 A CA 1.675 53.718 52.037 0.010 0.000 0.620 158 A CB -0.557 18.457 19.000 0.023 0.000 0.819 158 A HN 0.618 nan 8.150 nan 0.000 0.442 159 Q N -0.623 119.180 119.800 0.005 0.000 2.124 159 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 159 Q C 2.190 178.189 176.000 -0.001 0.000 0.977 159 Q CA 1.881 57.684 55.803 0.001 0.000 0.850 159 Q CB -0.137 28.599 28.738 -0.004 0.000 0.901 159 Q HN 0.736 nan 8.270 nan 0.000 0.429 160 K N 0.430 120.829 120.400 -0.003 0.000 1.991 160 K HA -0.123 4.198 4.320 0.000 0.000 0.207 160 K C 1.237 177.834 176.600 -0.004 0.000 1.045 160 K CA 0.942 57.226 56.287 -0.004 0.000 0.937 160 K CB 0.104 32.601 32.500 -0.006 0.000 0.720 160 K HN 0.076 nan 8.250 nan 0.000 0.438 161 L N 2.091 123.312 121.223 -0.004 0.000 2.627 161 L HA 0.060 4.400 4.340 0.000 0.000 0.233 161 L C 0.134 177.002 176.870 -0.004 0.000 1.144 161 L CA 0.305 55.142 54.840 -0.005 0.000 0.892 161 L CB -1.479 40.577 42.059 -0.006 0.000 1.039 161 L HN 0.347 nan 8.230 nan 0.000 0.442 162 N N 0.108 118.807 118.700 -0.002 0.000 2.678 162 N HA -0.247 4.494 4.740 0.000 0.000 0.268 162 N C 0.057 175.565 175.510 -0.004 0.000 1.010 162 N CA 1.103 54.153 53.050 -0.000 0.000 0.784 162 N CB -0.453 38.034 38.487 -0.001 0.000 0.905 162 N HN 0.504 nan 8.380 nan 0.000 0.552 163 T N -1.578 112.974 114.554 -0.004 0.000 2.626 163 T HA 0.614 4.964 4.350 0.000 0.000 0.299 163 T C -1.346 173.348 174.700 -0.010 0.000 1.181 163 T CA -0.159 61.934 62.100 -0.010 0.000 1.053 163 T CB 0.872 69.733 68.868 -0.012 0.000 1.566 163 T HN -0.070 nan 8.240 nan 0.000 0.486 164 V N 2.873 122.776 119.914 -0.018 0.000 2.398 164 V HA 0.539 4.659 4.120 0.000 0.000 0.286 164 V C -0.463 175.624 176.094 -0.013 0.000 1.026 164 V CA -0.762 61.527 62.300 -0.018 0.000 0.868 164 V CB 1.304 33.104 31.823 -0.039 0.000 0.982 164 V HN 0.576 nan 8.190 nan 0.000 0.443 165 I N 4.540 125.110 120.570 -0.001 0.000 2.339 165 I HA 0.604 4.774 4.170 0.000 0.000 0.290 165 I C 0.337 176.454 176.117 0.001 0.000 0.994 165 I CA -0.315 60.985 61.300 -0.001 0.000 1.191 165 I CB 1.492 39.496 38.000 0.006 0.000 1.343 165 I HN 0.671 nan 8.210 nan 0.000 0.458 166 A N 8.237 131.051 122.820 -0.010 0.000 2.323 166 A HA 0.701 5.022 4.320 0.000 0.000 0.305 166 A C -0.411 177.165 177.584 -0.013 0.000 1.275 166 A CA -0.443 51.585 52.037 -0.015 0.000 0.804 166 A CB 0.417 19.395 19.000 -0.035 0.000 1.152 166 A HN 0.638 nan 8.150 nan 0.000 0.487 167 I N 3.968 124.536 120.570 -0.004 0.000 2.307 167 I HA 0.197 4.367 4.170 0.000 0.000 0.287 167 I C 0.915 177.029 176.117 -0.006 0.000 1.054 167 I CA -0.214 61.085 61.300 -0.002 0.000 1.218 167 I CB 1.238 39.240 38.000 0.004 0.000 1.398 167 I HN 0.752 nan 8.210 nan 0.000 0.475 168 T N 2.235 116.785 114.554 -0.007 0.000 2.816 168 T HA 0.829 5.180 4.350 0.000 0.000 0.282 168 T C 0.387 175.090 174.700 0.004 0.000 0.993 168 T CA -0.219 61.879 62.100 -0.004 0.000 0.994 168 T CB 2.061 70.930 68.868 0.002 0.000 1.025 168 T HN 0.824 nan 8.240 nan 0.000 0.529 169 G N -0.384 108.420 108.800 0.006 0.000 2.344 169 G HA2 0.164 4.125 3.960 0.000 0.000 0.282 169 G HA3 0.164 4.125 3.960 0.000 0.000 0.282 169 G C 0.219 175.118 174.900 -0.000 0.000 1.281 169 G CA 0.048 45.152 45.100 0.006 0.000 0.877 169 G HN 0.754 nan 8.290 nan 0.000 0.494 170 E N -1.217 118.981 120.200 -0.004 0.000 2.097 170 E HA -0.016 4.334 4.350 0.000 0.000 0.196 170 E C 0.557 177.151 176.600 -0.011 0.000 1.000 170 E CA 1.496 57.892 56.400 -0.008 0.000 0.804 170 E CB -0.020 29.676 29.700 -0.007 0.000 0.740 170 E HN 0.289 nan 8.360 nan 0.000 0.454 171 V N 1.762 121.663 119.914 -0.021 0.000 2.604 171 V HA 0.189 4.309 4.120 0.000 0.000 0.305 171 V C -0.890 175.154 176.094 -0.083 0.000 1.043 171 V CA -0.827 61.426 62.300 -0.078 0.000 0.888 171 V CB 1.903 33.712 31.823 -0.023 0.000 0.995 171 V HN 0.116 nan 8.190 nan 0.000 0.429 172 D N 3.167 123.485 120.400 -0.138 0.000 2.168 172 D HA 0.451 5.091 4.640 0.000 0.000 0.246 172 D C -0.838 175.431 176.300 -0.052 0.000 1.050 172 D CA -0.179 53.776 54.000 -0.075 0.000 0.857 172 D CB 2.622 43.382 40.800 -0.067 0.000 1.169 172 D HN 0.216 nan 8.370 nan 0.000 0.453 173 V N 3.871 123.779 119.914 -0.011 0.000 2.326 173 V HA 0.255 4.375 4.120 0.000 0.000 0.281 173 V C -0.055 176.061 176.094 0.038 0.000 1.015 173 V CA -0.735 61.579 62.300 0.024 0.000 0.823 173 V CB 1.125 32.963 31.823 0.024 0.000 1.009 173 V HN 0.365 nan 8.190 nan 0.000 0.436 174 I N 3.976 124.591 120.570 0.075 0.000 2.412 174 I HA 0.913 5.083 4.170 0.000 0.000 0.296 174 I C 0.275 176.471 176.117 0.131 0.000 0.987 174 I CA -0.532 60.809 61.300 0.068 0.000 1.180 174 I CB 1.398 39.414 38.000 0.027 0.000 1.340 174 I HN 0.679 nan 8.210 nan 0.000 0.455 175 A N 4.953 127.829 122.820 0.094 0.000 2.612 175 A HA 0.767 5.087 4.320 0.000 0.000 0.293 175 A C -1.398 176.237 177.584 0.085 0.000 1.075 175 A CA -0.534 51.577 52.037 0.123 0.000 0.680 175 A CB 2.309 21.366 19.000 0.095 0.000 1.279 175 A HN 0.736 nan 8.150 nan 0.000 0.411 176 D N -0.987 119.484 120.400 0.119 0.000 2.714 176 D HA 0.397 5.037 4.640 0.000 0.000 0.278 176 D C 0.888 177.244 176.300 0.093 0.000 1.102 176 D CA 0.368 54.421 54.000 0.088 0.000 1.108 176 D CB 0.797 41.649 40.800 0.086 0.000 1.444 176 D HN 0.411 nan 8.370 nan 0.000 0.568 177 T N -1.448 113.148 114.554 0.070 0.000 2.848 177 T HA -0.154 4.196 4.350 0.000 0.000 0.269 177 T C 1.087 175.794 174.700 0.011 0.000 1.081 177 T CA 2.541 64.664 62.100 0.038 0.000 1.125 177 T CB -0.448 68.437 68.868 0.028 0.000 0.848 177 T HN 0.527 nan 8.240 nan 0.000 0.503 178 S N -1.227 114.483 115.700 0.016 0.000 3.067 178 S HA 0.314 4.784 4.470 0.000 0.000 0.253 178 S C -0.451 173.863 174.600 -0.477 0.000 0.942 178 S CA -0.854 57.221 58.200 -0.209 0.000 1.197 178 S CB 0.055 63.080 63.200 -0.292 0.000 1.143 178 S HN 0.609 nan 8.310 nan 0.000 0.638 179 H N 0.027 119.132 119.070 0.058 0.000 2.961 179 H HA 0.828 5.384 4.556 0.000 0.000 0.371 179 H C -1.193 174.216 175.328 0.135 0.000 1.190 179 H CA -0.772 55.331 56.048 0.091 0.000 1.138 179 H CB 1.990 31.895 29.762 0.237 0.000 1.816 179 H HN 0.259 nan 8.280 nan 0.000 0.551 180 V N 2.188 122.234 119.914 0.219 0.000 2.969 180 V HA 0.593 4.713 4.120 0.000 0.000 0.304 180 V C -1.969 174.214 176.094 0.148 0.000 1.192 180 V CA -0.418 62.011 62.300 0.215 0.000 0.962 180 V CB 1.473 33.352 31.823 0.092 0.000 1.045 180 V HN 0.724 nan 8.190 nan 0.000 0.428 181 Y N 2.209 122.559 120.300 0.083 0.000 2.634 181 Y HA 0.865 5.416 4.550 0.000 0.000 0.340 181 Y C 0.342 176.267 175.900 0.042 0.000 1.058 181 Y CA -0.255 57.892 58.100 0.078 0.000 1.081 181 Y CB 2.509 41.021 38.460 0.087 0.000 1.295 181 Y HN 0.799 nan 8.280 nan 0.000 0.487 182 T N 0.149 114.835 114.554 0.219 0.000 2.921 182 T HA 0.784 5.135 4.350 0.000 0.000 0.297 182 T C -1.326 173.331 174.700 -0.071 0.000 1.013 182 T CA -0.789 61.340 62.100 0.049 0.000 0.990 182 T CB 0.485 69.418 68.868 0.108 0.000 1.023 182 T HN 0.508 nan 8.240 nan 0.000 0.447 183 L N 3.364 124.424 121.223 -0.270 0.000 2.331 183 L HA 0.566 4.906 4.340 0.000 0.000 0.275 183 L C 0.389 176.904 176.870 -0.593 0.000 1.022 183 L CA -1.160 53.538 54.840 -0.238 0.000 0.812 183 L CB 1.412 43.420 42.059 -0.084 0.000 1.257 183 L HN 0.785 nan 8.230 nan 0.000 0.435 184 H N 1.058 120.167 119.070 0.064 0.000 2.587 184 H HA 0.358 4.915 4.556 0.001 0.000 0.245 184 H C -0.754 174.608 175.328 0.056 0.000 1.238 184 H CA -0.313 55.768 56.048 0.055 0.000 0.963 184 H CB 0.485 30.279 29.762 0.054 0.000 1.904 184 H HN 0.581 nan 8.280 nan 0.000 0.584 185 N N 0.476 119.225 118.700 0.083 0.000 2.525 185 N HA 0.495 5.235 4.740 0.000 0.000 0.288 185 N C 0.803 176.351 175.510 0.063 0.000 1.242 185 N CA 0.366 53.466 53.050 0.083 0.000 0.905 185 N CB 2.662 41.201 38.487 0.087 0.000 1.258 185 N HN 0.484 nan 8.380 nan 0.000 0.551 186 G N -0.487 108.352 108.800 0.064 0.000 2.549 186 G HA2 -0.082 3.879 3.960 0.000 0.000 0.404 186 G HA3 -0.082 3.879 3.960 0.000 0.000 0.404 186 G C -1.486 173.481 174.900 0.112 0.000 1.292 186 G CA -0.509 44.642 45.100 0.086 0.000 0.935 186 G HN 0.919 nan 8.290 nan 0.000 0.512 187 H N -0.867 118.205 119.070 0.003 0.000 3.012 187 H HA 0.659 5.216 4.556 0.000 0.000 0.367 187 H C 1.050 176.317 175.328 -0.100 0.000 1.211 187 H CA -0.090 55.917 56.048 -0.067 0.000 1.139 187 H CB 1.800 31.492 29.762 -0.117 0.000 1.838 187 H HN 0.642 nan 8.280 nan 0.000 0.550 188 K N 2.430 122.447 120.400 -0.639 0.000 2.360 188 K HA -0.031 4.289 4.320 0.000 0.000 0.201 188 K C 1.014 177.498 176.600 -0.193 0.000 1.046 188 K CA 1.101 57.177 56.287 -0.352 0.000 0.945 188 K CB 0.001 32.264 32.500 -0.395 0.000 0.750 188 K HN 0.635 nan 8.250 nan 0.000 0.464 189 L N 0.823 121.972 121.223 -0.123 0.000 2.362 189 L HA -0.101 4.239 4.340 0.000 0.000 0.219 189 L C 1.811 178.554 176.870 -0.211 0.000 1.134 189 L CA 0.413 55.038 54.840 -0.359 0.000 0.807 189 L CB -0.094 41.324 42.059 -1.069 0.000 0.927 189 L HN 0.209 nan 8.230 nan 0.000 0.447 190 L N -0.509 120.730 121.223 0.027 0.000 2.362 190 L HA -0.144 4.197 4.340 0.000 0.000 0.219 190 L C 2.546 179.512 176.870 0.160 0.000 1.134 190 L CA 1.385 56.394 54.840 0.283 0.000 0.807 190 L CB -0.745 41.487 42.059 0.287 0.000 0.927 190 L HN 0.443 nan 8.230 nan 0.000 0.447 191 T N -4.349 110.241 114.554 0.060 0.000 3.085 191 T HA -0.036 4.314 4.350 0.000 0.000 0.263 191 T C 1.522 176.241 174.700 0.031 0.000 1.127 191 T CA 0.339 62.462 62.100 0.038 0.000 1.103 191 T CB 0.006 68.873 68.868 -0.001 0.000 0.921 191 T HN 0.071 nan 8.240 nan 0.000 0.510 192 K N 1.164 121.584 120.400 0.033 0.000 2.372 192 K HA 0.373 4.693 4.320 0.000 0.000 0.200 192 K C -0.191 176.434 176.600 0.042 0.000 1.022 192 K CA -0.038 56.264 56.287 0.025 0.000 1.125 192 K CB 0.777 33.278 32.500 0.002 0.000 0.855 192 K HN 0.328 nan 8.250 nan 0.000 0.524 193 V N 1.213 121.168 119.914 0.069 0.000 2.448 193 V HA 0.176 4.296 4.120 0.000 0.000 0.295 193 V C 0.180 176.256 176.094 -0.030 0.000 1.025 193 V CA -0.903 61.394 62.300 -0.005 0.000 0.859 193 V CB 1.874 33.716 31.823 0.032 0.000 0.988 193 V HN 0.025 nan 8.190 nan 0.000 0.431 194 T N 3.512 118.008 114.554 -0.097 0.000 2.901 194 T HA 0.473 4.823 4.350 0.000 0.000 0.301 194 T C 1.220 175.904 174.700 -0.025 0.000 1.012 194 T CA 1.354 63.426 62.100 -0.047 0.000 1.135 194 T CB 0.461 69.299 68.868 -0.051 0.000 0.936 194 T HN 1.572 nan 8.240 nan 0.000 0.539 195 G N 3.077 111.929 108.800 0.087 0.000 2.217 195 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 195 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 195 G C 1.347 176.440 174.900 0.322 0.000 0.990 195 G CA 0.586 45.813 45.100 0.212 0.000 0.627 195 G HN 1.243 nan 8.290 nan 0.000 0.522 196 A N 0.328 123.333 122.820 0.309 0.000 1.915 196 A HA 0.133 4.453 4.320 0.000 0.000 0.220 196 A C 2.825 180.574 177.584 0.275 0.000 1.198 196 A CA 2.796 55.078 52.037 0.408 0.000 0.647 196 A CB -1.104 18.094 19.000 0.329 0.000 0.825 196 A HN 1.732 nan 8.150 nan 0.000 0.456 197 G N -1.672 107.221 108.800 0.154 0.000 2.408 197 G HA2 -0.008 3.952 3.960 0.000 0.000 0.215 197 G HA3 -0.008 3.952 3.960 0.000 0.000 0.215 197 G C 1.773 176.675 174.900 0.003 0.000 1.156 197 G CA 1.130 46.261 45.100 0.052 0.000 0.793 197 G HN 0.502 nan 8.290 nan 0.000 0.535 198 S N 0.304 116.034 115.700 0.051 0.000 2.402 198 S HA -0.081 4.389 4.470 0.000 0.000 0.229 198 S C 2.127 176.729 174.600 0.003 0.000 1.021 198 S CA 0.984 59.202 58.200 0.031 0.000 0.974 198 S CB -0.187 63.053 63.200 0.068 0.000 0.800 198 S HN 0.266 nan 8.310 nan 0.000 0.484 199 L N 1.630 122.873 121.223 0.034 0.000 2.056 199 L HA 0.066 4.406 4.340 0.000 0.000 0.207 199 L C 1.991 178.729 176.870 -0.221 0.000 1.078 199 L CA 1.408 56.222 54.840 -0.043 0.000 0.749 199 L CB -0.798 41.270 42.059 0.015 0.000 0.901 199 L HN 0.269 nan 8.230 nan 0.000 0.433 200 L N -0.752 120.228 121.223 -0.404 0.000 2.046 200 L HA -0.162 4.178 4.340 0.000 0.000 0.208 200 L C 2.306 178.968 176.870 -0.346 0.000 1.077 200 L CA 2.464 56.875 54.840 -0.714 0.000 0.747 200 L CB -1.236 40.397 42.059 -0.711 0.000 0.896 200 L HN 0.335 nan 8.230 nan 0.000 0.432 201 T N -0.892 113.546 114.554 -0.194 0.000 2.759 201 T HA -0.158 4.192 4.350 0.000 0.000 0.269 201 T C 1.995 176.642 174.700 -0.088 0.000 1.042 201 T CA 1.592 63.622 62.100 -0.116 0.000 1.140 201 T CB -0.306 68.520 68.868 -0.069 0.000 0.864 201 T HN 0.412 nan 8.240 nan 0.000 0.455 202 S N 0.771 116.421 115.700 -0.082 0.000 2.356 202 S HA -0.077 4.393 4.470 0.000 0.000 0.223 202 S C 2.300 176.888 174.600 -0.019 0.000 1.032 202 S CA 0.799 58.975 58.200 -0.039 0.000 1.005 202 S CB -0.465 62.718 63.200 -0.029 0.000 0.867 202 S HN 0.287 nan 8.310 nan 0.000 0.449 203 V N 1.577 121.455 119.914 -0.060 0.000 2.490 203 V HA -0.125 3.995 4.120 0.000 0.000 0.250 203 V C 2.206 178.355 176.094 0.092 0.000 1.061 203 V CA 1.225 63.544 62.300 0.032 0.000 1.064 203 V CB -0.691 31.099 31.823 -0.056 0.000 0.670 203 V HN 0.330 nan 8.190 nan 0.000 0.461 204 V N 0.828 120.720 119.914 -0.036 0.000 2.427 204 V HA -0.154 3.966 4.120 0.000 0.000 0.248 204 V C 2.571 178.707 176.094 0.071 0.000 1.051 204 V CA 2.057 64.345 62.300 -0.020 0.000 1.048 204 V CB -1.227 30.552 31.823 -0.074 0.000 0.666 204 V HN 0.608 nan 8.190 nan 0.000 0.456 205 G N -0.290 108.539 108.800 0.049 0.000 2.421 205 G HA2 -0.204 3.757 3.960 0.000 0.000 0.216 205 G HA3 -0.204 3.757 3.960 0.000 0.000 0.216 205 G C 1.812 176.767 174.900 0.093 0.000 1.171 205 G CA 1.023 46.156 45.100 0.054 0.000 0.775 205 G HN 0.585 nan 8.290 nan 0.000 0.543 206 A N 0.489 123.378 122.820 0.115 0.000 1.892 206 A HA 0.007 4.327 4.320 0.000 0.000 0.218 206 A C 2.200 179.840 177.584 0.093 0.000 1.188 206 A CA 1.690 53.783 52.037 0.093 0.000 0.631 206 A CB -0.662 18.391 19.000 0.088 0.000 0.822 206 A HN 0.291 nan 8.150 nan 0.000 0.447 207 F N -0.467 119.489 119.950 0.011 0.000 2.171 207 F HA -0.181 4.346 4.527 0.000 0.000 0.300 207 F C 2.682 178.506 175.800 0.040 0.000 1.090 207 F CA 1.094 59.110 58.000 0.026 0.000 1.293 207 F CB -0.826 38.182 39.000 0.014 0.000 1.013 207 F HN 0.252 nan 8.300 nan 0.000 0.486 208 C N -0.370 119.051 119.300 0.202 0.000 2.419 208 C HA -0.070 4.390 4.460 0.000 0.000 0.281 208 C C 3.019 178.060 174.990 0.085 0.000 1.336 208 C CA 0.942 60.028 59.018 0.114 0.000 1.770 208 C CB -1.638 26.142 27.740 0.068 0.000 1.929 208 C HN 0.472 nan 8.230 nan 0.000 0.509 209 A N 0.382 123.250 122.820 0.081 0.000 2.119 209 A HA 0.014 4.334 4.320 0.000 0.000 0.217 209 A C 1.979 179.617 177.584 0.089 0.000 1.153 209 A CA 1.951 54.028 52.037 0.068 0.000 0.692 209 A CB -0.305 18.729 19.000 0.056 0.000 0.799 209 A HN 0.639 nan 8.150 nan 0.000 0.458 210 V N -3.527 116.445 119.914 0.097 0.000 3.645 210 V HA 0.324 4.444 4.120 0.000 0.000 0.275 210 V C 0.196 176.401 176.094 0.184 0.000 1.356 210 V CA 0.559 62.951 62.300 0.154 0.000 1.051 210 V CB 0.114 31.978 31.823 0.068 0.000 0.828 210 V HN 0.300 nan 8.190 nan 0.000 0.441 211 E N 0.886 121.166 120.200 0.133 0.000 2.155 211 E HA 0.340 4.690 4.350 0.000 0.000 0.264 211 E C 0.788 177.400 176.600 0.019 0.000 0.886 211 E CA -0.318 56.125 56.400 0.073 0.000 0.752 211 E CB 1.877 31.710 29.700 0.222 0.000 1.133 211 E HN 0.249 nan 8.360 nan 0.000 0.414 212 E N 3.368 123.540 120.200 -0.046 0.000 2.070 212 E HA -0.188 4.162 4.350 0.000 0.000 0.197 212 E C 0.208 176.778 176.600 -0.051 0.000 1.004 212 E CA 1.112 57.490 56.400 -0.036 0.000 0.805 212 E CB 0.034 29.708 29.700 -0.043 0.000 0.744 212 E HN 0.440 nan 8.360 nan 0.000 0.451 213 N N 0.329 118.984 118.700 -0.074 0.000 2.402 213 N HA 0.018 4.759 4.740 0.000 0.000 0.252 213 N C -1.961 173.445 175.510 -0.172 0.000 1.118 213 N CA -1.502 51.419 53.050 -0.215 0.000 0.945 213 N CB 1.141 39.320 38.487 -0.513 0.000 1.147 213 N HN 0.023 nan 8.380 nan 0.000 0.495 214 P HA -0.189 nan 4.420 nan 0.000 0.216 214 P C 1.605 178.832 177.300 -0.122 0.000 1.150 214 P CA 0.583 63.628 63.100 -0.091 0.000 0.837 214 P CB 0.476 32.131 31.700 -0.076 0.000 0.786 215 L N -0.592 120.485 121.223 -0.243 0.000 2.046 215 L HA -0.096 4.244 4.340 0.000 0.000 0.208 215 L C 2.598 179.382 176.870 -0.144 0.000 1.077 215 L CA 1.702 56.401 54.840 -0.236 0.000 0.747 215 L CB -1.612 40.231 42.059 -0.361 0.000 0.896 215 L HN -0.169 nan 8.230 nan 0.000 0.432 216 F N -0.674 119.164 119.950 -0.187 0.000 2.146 216 F HA -0.155 4.372 4.527 0.000 0.000 0.298 216 F C 2.497 178.237 175.800 -0.100 0.000 1.096 216 F CA 0.430 58.312 58.000 -0.196 0.000 1.275 216 F CB -0.620 38.279 39.000 -0.167 0.000 1.008 216 F HN 0.234 nan 8.300 nan 0.000 0.480 217 A N 0.586 123.498 122.820 0.155 0.000 1.883 217 A HA -0.174 4.146 4.320 0.000 0.000 0.217 217 A C 2.370 179.969 177.584 0.026 0.000 1.186 217 A CA 1.848 53.989 52.037 0.173 0.000 0.624 217 A CB -1.237 17.857 19.000 0.158 0.000 0.822 217 A HN 0.336 nan 8.150 nan 0.000 0.444 218 A N -0.086 122.712 122.820 -0.036 0.000 1.883 218 A HA -0.135 4.185 4.320 0.000 0.000 0.217 218 A C 2.151 179.637 177.584 -0.163 0.000 1.186 218 A CA 1.667 53.640 52.037 -0.106 0.000 0.624 218 A CB -0.681 18.269 19.000 -0.083 0.000 0.822 218 A HN 0.509 nan 8.150 nan 0.000 0.444 219 I N -0.365 120.121 120.570 -0.140 0.000 2.226 219 I HA -0.290 3.880 4.170 0.000 0.000 0.245 219 I C 2.934 178.940 176.117 -0.185 0.000 1.100 219 I CA 1.104 62.304 61.300 -0.167 0.000 1.374 219 I CB -0.291 37.569 38.000 -0.234 0.000 1.057 219 I HN 0.376 nan 8.210 nan 0.000 0.413 220 A N 0.532 123.244 122.820 -0.180 0.000 1.930 220 A HA -0.074 4.246 4.320 0.000 0.000 0.217 220 A C 2.518 179.691 177.584 -0.684 0.000 1.175 220 A CA 1.594 53.510 52.037 -0.202 0.000 0.627 220 A CB -0.674 18.384 19.000 0.097 0.000 0.815 220 A HN 0.420 nan 8.150 nan 0.000 0.443 221 A N 0.243 122.425 122.820 -1.063 0.000 1.855 221 A HA -0.065 4.255 4.320 0.000 0.000 0.215 221 A C 2.086 179.329 177.584 -0.568 0.000 1.191 221 A CA 1.523 52.706 52.037 -1.422 0.000 0.613 221 A CB -0.640 17.844 19.000 -0.861 0.000 0.829 221 A HN 0.472 nan 8.150 nan 0.000 0.442 222 I N 0.011 120.385 120.570 -0.326 0.000 2.361 222 I HA -0.206 3.964 4.170 0.000 0.000 0.251 222 I C 2.567 178.667 176.117 -0.028 0.000 1.133 222 I CA 1.311 62.536 61.300 -0.124 0.000 1.413 222 I CB -0.261 37.678 38.000 -0.101 0.000 1.073 222 I HN 0.230 nan 8.210 nan 0.000 0.424 223 S N 0.299 115.951 115.700 -0.081 0.000 2.357 223 S HA -0.129 4.341 4.470 0.000 0.000 0.221 223 S C 2.222 176.840 174.600 0.029 0.000 1.031 223 S CA 1.515 59.710 58.200 -0.009 0.000 0.982 223 S CB -0.177 63.014 63.200 -0.016 0.000 0.853 223 S HN 0.364 nan 8.310 nan 0.000 0.458 224 S N 0.609 116.305 115.700 -0.006 0.000 2.368 224 S HA -0.117 4.353 4.470 0.000 0.000 0.225 224 S C 1.643 176.302 174.600 0.098 0.000 1.030 224 S CA 1.235 59.478 58.200 0.073 0.000 0.999 224 S CB -0.484 62.800 63.200 0.140 0.000 0.844 224 S HN 0.575 nan 8.310 nan 0.000 0.459 225 Y N 2.321 122.589 120.300 -0.052 0.000 2.181 225 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 225 Y C 2.448 178.356 175.900 0.012 0.000 1.146 225 Y CA 1.258 59.344 58.100 -0.023 0.000 1.164 225 Y CB -0.958 37.470 38.460 -0.053 0.000 0.982 225 Y HN 0.236 nan 8.280 nan 0.000 0.515 226 G N -0.913 107.954 108.800 0.111 0.000 2.402 226 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 226 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 226 G C 1.722 176.630 174.900 0.015 0.000 1.162 226 G CA 1.297 46.432 45.100 0.059 0.000 0.777 226 G HN 0.342 nan 8.290 nan 0.000 0.539 227 V N 1.670 121.604 119.914 0.034 0.000 2.295 227 V HA -0.138 3.982 4.120 0.000 0.000 0.246 227 V C 3.355 179.430 176.094 -0.032 0.000 1.049 227 V CA 2.021 64.335 62.300 0.024 0.000 1.024 227 V CB -0.985 30.908 31.823 0.117 0.000 0.648 227 V HN 0.471 nan 8.190 nan 0.000 0.447 228 A N 0.135 122.932 122.820 -0.039 0.000 1.917 228 A HA -0.222 4.098 4.320 0.000 0.000 0.219 228 A C 2.450 179.959 177.584 -0.126 0.000 1.182 228 A CA 2.492 54.478 52.037 -0.084 0.000 0.633 228 A CB -0.930 18.001 19.000 -0.114 0.000 0.819 228 A HN 0.606 nan 8.150 nan 0.000 0.448 229 A N -0.960 121.771 122.820 -0.149 0.000 1.865 229 A HA -0.272 4.048 4.320 0.000 0.000 0.217 229 A C 2.145 179.772 177.584 0.073 0.000 1.191 229 A CA 1.917 53.934 52.037 -0.033 0.000 0.623 229 A CB -0.727 18.282 19.000 0.015 0.000 0.826 229 A HN 0.651 nan 8.150 nan 0.000 0.444 230 Q N -0.561 119.239 119.800 -0.000 0.000 2.061 230 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 230 Q C 2.140 178.062 176.000 -0.131 0.000 0.984 230 Q CA 1.725 57.489 55.803 -0.064 0.000 0.846 230 Q CB -0.368 28.277 28.738 -0.155 0.000 0.902 230 Q HN 0.706 nan 8.270 nan 0.000 0.421 231 L N -0.172 120.966 121.223 -0.142 0.000 2.046 231 L HA -0.215 4.126 4.340 0.000 0.000 0.208 231 L C 2.487 179.310 176.870 -0.079 0.000 1.077 231 L CA 0.999 55.762 54.840 -0.127 0.000 0.747 231 L CB -0.631 41.378 42.059 -0.083 0.000 0.896 231 L HN 0.248 nan 8.230 nan 0.000 0.432 232 A N 0.046 122.832 122.820 -0.055 0.000 1.902 232 A HA -0.143 4.178 4.320 0.000 0.000 0.217 232 A C 2.537 180.168 177.584 0.078 0.000 1.181 232 A CA 1.641 53.655 52.037 -0.039 0.000 0.623 232 A CB -0.693 18.190 19.000 -0.196 0.000 0.818 232 A HN 0.392 nan 8.150 nan 0.000 0.443 233 A N -0.620 122.266 122.820 0.111 0.000 1.972 233 A HA -0.211 4.110 4.320 0.000 0.000 0.219 233 A C 2.097 179.571 177.584 -0.183 0.000 1.169 233 A CA 1.647 53.591 52.037 -0.156 0.000 0.635 233 A CB -0.541 17.941 19.000 -0.863 0.000 0.810 233 A HN 0.682 nan 8.150 nan 0.000 0.446 234 Q N -0.554 119.165 119.800 -0.136 0.000 2.084 234 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 234 Q C 2.157 178.121 176.000 -0.060 0.000 0.978 234 Q CA 1.498 57.239 55.803 -0.103 0.000 0.844 234 Q CB -0.224 28.451 28.738 -0.105 0.000 0.898 234 Q HN 0.738 nan 8.270 nan 0.000 0.426 235 Q N -0.055 119.721 119.800 -0.040 0.000 2.297 235 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 235 Q C 0.919 176.913 176.000 -0.010 0.000 0.962 235 Q CA 1.316 57.107 55.803 -0.021 0.000 0.879 235 Q CB 0.097 28.825 28.738 -0.017 0.000 0.947 235 Q HN 0.380 nan 8.270 nan 0.000 0.462 236 T N -3.566 110.988 114.554 -0.000 0.000 3.734 236 T HA 0.711 5.061 4.350 0.000 0.000 0.238 236 T C 0.384 175.083 174.700 -0.002 0.000 1.205 236 T CA 0.024 62.135 62.100 0.019 0.000 1.606 236 T CB 0.754 69.660 68.868 0.063 0.000 0.832 236 T HN 0.105 nan 8.240 nan 0.000 0.655 237 A N 0.681 123.471 122.820 -0.050 0.000 2.085 237 A HA 0.284 4.604 4.320 0.000 0.000 0.208 237 A C 1.810 179.371 177.584 -0.038 0.000 1.191 237 A CA 0.304 52.290 52.037 -0.084 0.000 0.799 237 A CB -0.021 18.915 19.000 -0.106 0.000 0.877 237 A HN 0.505 nan 8.150 nan 0.000 0.473 238 D N -0.071 120.316 120.400 -0.022 0.000 2.333 238 D HA 0.041 4.681 4.640 0.000 0.000 0.208 238 D C 1.767 178.064 176.300 -0.005 0.000 0.984 238 D CA 0.734 54.727 54.000 -0.012 0.000 0.873 238 D CB 0.102 40.896 40.800 -0.009 0.000 0.935 238 D HN 0.438 nan 8.370 nan 0.000 0.521 239 K N -0.214 120.187 120.400 0.000 0.000 2.076 239 K HA 0.267 4.587 4.320 0.000 0.000 0.204 239 K C 1.137 177.745 176.600 0.013 0.000 1.051 239 K CA 0.796 57.089 56.287 0.009 0.000 0.949 239 K CB 0.320 32.830 32.500 0.016 0.000 0.726 239 K HN 0.129 nan 8.250 nan 0.000 0.443 240 G N -0.309 108.502 108.800 0.017 0.000 2.355 240 G HA2 -0.097 3.863 3.960 0.000 0.000 0.619 240 G HA3 -0.097 3.863 3.960 0.000 0.000 0.619 240 G C -2.656 172.278 174.900 0.056 0.000 1.337 240 G CA -0.912 44.200 45.100 0.019 0.000 0.993 240 G HN -0.215 nan 8.290 nan 0.000 0.599 241 P HA -0.029 nan 4.420 nan 0.000 0.216 241 P C 2.084 179.455 177.300 0.119 0.000 1.150 241 P CA 2.348 65.509 63.100 0.101 0.000 0.843 241 P CB -0.046 31.681 31.700 0.045 0.000 0.787 242 G N -0.742 108.093 108.800 0.059 0.000 2.433 242 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 242 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 242 G C 1.718 176.645 174.900 0.045 0.000 1.186 242 G CA 1.054 46.174 45.100 0.033 0.000 0.779 242 G HN 0.198 nan 8.290 nan 0.000 0.543 243 S N 0.260 115.995 115.700 0.059 0.000 2.382 243 S HA -0.076 4.395 4.470 0.000 0.000 0.228 243 S C 1.886 176.531 174.600 0.074 0.000 1.027 243 S CA 1.055 59.287 58.200 0.052 0.000 0.991 243 S CB -0.352 62.876 63.200 0.047 0.000 0.823 243 S HN 0.393 nan 8.310 nan 0.000 0.469 244 F N 2.648 122.579 119.950 -0.031 0.000 2.095 244 F HA -0.178 4.349 4.527 0.000 0.000 0.298 244 F C 2.555 178.352 175.800 -0.006 0.000 1.104 244 F CA 1.999 59.977 58.000 -0.037 0.000 1.232 244 F CB -0.815 38.158 39.000 -0.044 0.000 0.987 244 F HN 0.196 nan 8.300 nan 0.000 0.475 245 Q N 0.354 120.121 119.800 -0.055 0.000 2.045 245 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 245 Q C 2.180 178.139 176.000 -0.069 0.000 0.991 245 Q CA 2.459 58.187 55.803 -0.125 0.000 0.851 245 Q CB -0.312 28.363 28.738 -0.104 0.000 0.911 245 Q HN 0.447 nan 8.270 nan 0.000 0.418 246 I N 1.220 121.767 120.570 -0.039 0.000 2.252 246 I HA -0.212 3.958 4.170 0.000 0.000 0.245 246 I C 2.328 178.405 176.117 -0.067 0.000 1.102 246 I CA 1.257 62.550 61.300 -0.013 0.000 1.385 246 I CB -1.362 36.637 38.000 -0.002 0.000 1.064 246 I HN 0.298 nan 8.210 nan 0.000 0.414 247 E N 0.580 120.709 120.200 -0.118 0.000 2.118 247 E HA -0.220 4.131 4.350 0.000 0.000 0.195 247 E C 2.180 178.647 176.600 -0.222 0.000 0.992 247 E CA 0.859 57.174 56.400 -0.141 0.000 0.804 247 E CB -0.528 29.103 29.700 -0.115 0.000 0.741 247 E HN 0.310 nan 8.360 nan 0.000 0.458 248 L N 0.896 121.882 121.223 -0.395 0.000 2.042 248 L HA -0.171 4.169 4.340 0.000 0.000 0.210 248 L C 2.235 178.978 176.870 -0.211 0.000 1.076 248 L CA 1.506 56.099 54.840 -0.411 0.000 0.749 248 L CB -0.625 41.105 42.059 -0.549 0.000 0.893 248 L HN 0.085 nan 8.230 nan 0.000 0.432 249 L N -0.609 120.542 121.223 -0.121 0.000 2.083 249 L HA -0.206 4.134 4.340 0.000 0.000 0.209 249 L C 2.359 179.185 176.870 -0.075 0.000 1.083 249 L CA 1.095 55.882 54.840 -0.088 0.000 0.752 249 L CB -0.838 41.205 42.059 -0.026 0.000 0.899 249 L HN 0.371 nan 8.230 nan 0.000 0.433 250 N N 0.119 118.777 118.700 -0.071 0.000 2.084 250 N HA -0.153 4.587 4.740 0.000 0.000 0.190 250 N C 1.806 177.284 175.510 -0.054 0.000 1.030 250 N CA 1.133 54.151 53.050 -0.053 0.000 0.849 250 N CB -0.152 38.307 38.487 -0.047 0.000 1.012 250 N HN 0.179 nan 8.380 nan 0.000 0.423 251 K N 1.104 121.457 120.400 -0.078 0.000 2.148 251 K HA 0.034 4.354 4.320 0.000 0.000 0.204 251 K C 2.125 178.695 176.600 -0.050 0.000 1.050 251 K CA 0.303 56.550 56.287 -0.066 0.000 0.942 251 K CB -0.582 31.863 32.500 -0.093 0.000 0.724 251 K HN 0.263 nan 8.250 nan 0.000 0.446 252 L N 1.477 122.660 121.223 -0.067 0.000 2.187 252 L HA -0.200 4.140 4.340 0.000 0.000 0.213 252 L C 2.422 179.289 176.870 -0.005 0.000 1.100 252 L CA 1.540 56.362 54.840 -0.029 0.000 0.765 252 L CB -0.461 41.577 42.059 -0.034 0.000 0.904 252 L HN 0.239 nan 8.230 nan 0.000 0.437 253 S N -2.308 113.381 115.700 -0.018 0.000 2.475 253 S HA -0.078 4.392 4.470 0.000 0.000 0.224 253 S C 1.852 176.450 174.600 -0.004 0.000 1.042 253 S CA 0.601 58.795 58.200 -0.010 0.000 0.935 253 S CB -0.265 62.926 63.200 -0.016 0.000 0.801 253 S HN 0.467 nan 8.310 nan 0.000 0.509 254 T N -0.415 114.136 114.554 -0.005 0.000 3.081 254 T HA 0.298 4.649 4.350 0.000 0.000 0.250 254 T C 0.559 175.269 174.700 0.017 0.000 1.100 254 T CA 0.077 62.179 62.100 0.003 0.000 1.038 254 T CB -0.411 68.458 68.868 0.001 0.000 0.962 254 T HN 0.245 nan 8.240 nan 0.000 0.516 255 V N 4.132 124.059 119.914 0.021 0.000 2.655 255 V HA 0.450 4.570 4.120 0.000 0.000 0.300 255 V C 0.605 176.728 176.094 0.049 0.000 1.044 255 V CA 0.254 62.581 62.300 0.046 0.000 1.095 255 V CB 0.713 32.566 31.823 0.051 0.000 0.952 255 V HN 0.781 nan 8.190 nan 0.000 0.485 256 T N 2.368 116.957 114.554 0.059 0.000 2.948 256 T HA 0.423 4.773 4.350 0.000 0.000 0.285 256 T C 0.969 175.697 174.700 0.047 0.000 1.019 256 T CA -0.008 62.117 62.100 0.041 0.000 1.013 256 T CB 1.459 70.346 68.868 0.031 0.000 1.117 256 T HN 0.825 nan 8.240 nan 0.000 0.533 257 E N 0.205 120.419 120.200 0.024 0.000 2.268 257 E HA -0.209 4.141 4.350 0.000 0.000 0.195 257 E C 1.669 178.278 176.600 0.015 0.000 0.995 257 E CA 0.759 57.171 56.400 0.021 0.000 0.836 257 E CB -0.219 29.478 29.700 -0.005 0.000 0.763 257 E HN 0.586 nan 8.360 nan 0.000 0.491 258 Q N 1.256 121.061 119.800 0.008 0.000 2.046 258 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 258 Q C 1.815 177.804 176.000 -0.019 0.000 0.975 258 Q CA 1.816 57.609 55.803 -0.017 0.000 0.836 258 Q CB -0.049 28.678 28.738 -0.018 0.000 0.896 258 Q HN 0.343 nan 8.270 nan 0.000 0.428 259 D N -0.578 119.856 120.400 0.056 0.000 2.123 259 D HA -0.140 4.500 4.640 0.000 0.000 0.196 259 D C 1.849 178.271 176.300 0.203 0.000 0.992 259 D CA 1.276 55.383 54.000 0.179 0.000 0.833 259 D CB -0.063 40.895 40.800 0.263 0.000 0.954 259 D HN 0.095 nan 8.370 nan 0.000 0.455 260 V N 0.678 120.675 119.914 0.138 0.000 2.358 260 V HA -0.220 3.901 4.120 0.000 0.000 0.246 260 V C 2.558 178.697 176.094 0.075 0.000 1.047 260 V CA 1.466 63.844 62.300 0.129 0.000 1.035 260 V CB -0.504 31.380 31.823 0.102 0.000 0.658 260 V HN 0.148 nan 8.190 nan 0.000 0.452 261 Q N 0.011 119.822 119.800 0.017 0.000 2.167 261 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 261 Q C 2.193 178.154 176.000 -0.065 0.000 0.970 261 Q CA 1.836 57.629 55.803 -0.017 0.000 0.855 261 Q CB 0.114 28.833 28.738 -0.032 0.000 0.911 261 Q HN 0.910 nan 8.270 nan 0.000 0.438 262 E N -2.062 118.042 120.200 -0.161 0.000 2.340 262 E HA -0.094 4.257 4.350 0.000 0.000 0.194 262 E C 1.181 177.583 176.600 -0.331 0.000 0.996 262 E CA 0.332 56.530 56.400 -0.336 0.000 0.869 262 E CB -0.284 29.067 29.700 -0.581 0.000 0.835 262 E HN 0.401 nan 8.360 nan 0.000 0.493 263 W N 1.442 122.758 121.300 0.027 0.000 2.735 263 W HA 0.473 5.133 4.660 0.000 0.000 0.264 263 W C 0.781 177.325 176.519 0.041 0.000 1.233 263 W CA -0.256 57.109 57.345 0.033 0.000 1.408 263 W CB 0.296 29.775 29.460 0.032 0.000 1.038 263 W HN -0.015 nan 8.180 nan 0.000 0.603 264 A N 1.465 124.440 122.820 0.259 0.000 2.567 264 A HA 0.266 4.586 4.320 0.000 0.000 0.240 264 A C 0.360 178.038 177.584 0.157 0.000 1.053 264 A CA 0.916 53.056 52.037 0.173 0.000 0.755 264 A CB -0.319 18.747 19.000 0.110 0.000 0.978 264 A HN 0.185 nan 8.150 nan 0.000 0.507 265 T N 1.388 116.045 114.554 0.170 0.000 2.912 265 T HA 0.635 4.986 4.350 0.000 0.000 0.326 265 T C -0.453 174.383 174.700 0.226 0.000 1.080 265 T CA -0.279 61.933 62.100 0.188 0.000 1.000 265 T CB -0.128 68.868 68.868 0.212 0.000 1.008 265 T HN 0.397 nan 8.240 nan 0.000 0.473 266 I N 2.776 123.460 120.570 0.189 0.000 2.404 266 I HA 0.467 4.637 4.170 0.000 0.000 0.293 266 I C -0.269 175.996 176.117 0.246 0.000 0.992 266 I CA -0.883 60.547 61.300 0.216 0.000 1.149 266 I CB 1.742 39.837 38.000 0.158 0.000 1.315 266 I HN 0.498 nan 8.210 nan 0.000 0.446 267 E N 5.223 125.598 120.200 0.293 0.000 2.191 267 E HA 0.316 4.666 4.350 0.000 0.000 0.263 267 E C -0.810 175.847 176.600 0.094 0.000 0.881 267 E CA -1.085 55.434 56.400 0.197 0.000 0.757 267 E CB 2.424 32.254 29.700 0.216 0.000 1.147 267 E HN 0.326 nan 8.360 nan 0.000 0.414 268 R N 2.017 122.474 120.500 -0.072 0.000 2.316 268 R HA 0.198 4.538 4.340 0.000 0.000 0.314 268 R C -0.897 175.260 176.300 -0.239 0.000 1.069 268 R CA -0.212 55.630 56.100 -0.429 0.000 0.959 268 R CB 0.197 30.289 30.300 -0.347 0.000 0.987 268 R HN 0.210 nan 8.270 nan 0.000 0.446 269 V N 5.193 124.958 119.914 -0.249 0.000 2.432 269 V HA 0.212 4.332 4.120 0.000 0.000 0.275 269 V C 0.206 176.232 176.094 -0.114 0.000 1.043 269 V CA -0.446 61.786 62.300 -0.112 0.000 0.925 269 V CB 1.499 33.293 31.823 -0.048 0.000 0.985 269 V HN 0.847 nan 8.190 nan 0.000 0.466 270 T N 5.164 119.672 114.554 -0.077 0.000 2.834 270 T HA 0.422 4.772 4.350 0.000 0.000 0.298 270 T C -0.191 174.474 174.700 -0.058 0.000 0.966 270 T CA 0.256 62.315 62.100 -0.068 0.000 1.141 270 T CB 1.087 69.927 68.868 -0.047 0.000 0.905 270 T HN 0.536 nan 8.240 nan 0.000 0.535 271 V N 2.796 122.670 119.914 -0.067 0.000 3.202 271 V HA 0.740 4.860 4.120 0.000 0.000 0.306 271 V C -0.647 175.409 176.094 -0.064 0.000 1.283 271 V CA -0.243 62.022 62.300 -0.059 0.000 1.065 271 V CB 2.006 33.794 31.823 -0.058 0.000 1.079 271 V HN 1.119 nan 8.190 nan 0.000 0.448 272 S N 0.000 115.668 115.700 -0.054 0.000 2.498 272 S HA 0.000 4.470 4.470 0.000 0.000 0.327 272 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 272 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517