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 1c3q_1_A DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGC 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 0.000 176.107 176.300 -0.322 0.000 1.140 -11 M CA 0.000 55.039 55.300 -0.435 0.000 0.988 -11 M CB 0.000 32.297 32.600 -0.505 0.000 1.302 -10 R N 2.475 122.883 120.500 -0.152 0.000 2.419 -10 R HA 0.601 4.942 4.340 0.002 0.000 0.305 -10 R C 0.041 176.291 176.300 -0.084 0.000 1.242 -10 R CA 0.335 56.386 56.100 -0.082 0.000 1.105 -10 R CB 0.457 30.733 30.300 -0.041 0.000 1.116 -10 R HN 0.454 nan 8.270 nan 0.000 0.523 -9 G N 0.557 109.286 108.800 -0.119 0.000 2.795 -9 G HA2 0.306 4.267 3.960 0.002 0.000 0.267 -9 G HA3 0.306 4.267 3.960 0.002 0.000 0.267 -9 G C -1.019 173.688 174.900 -0.322 0.000 1.362 -9 G CA -0.626 44.358 45.100 -0.194 0.000 1.048 -9 G HN 0.521 nan 8.290 nan 0.000 0.547 -8 S N -1.381 114.104 115.700 -0.358 0.000 2.498 -8 S HA 0.423 4.894 4.470 0.002 0.000 0.317 -8 S C -0.364 173.947 174.600 -0.481 0.000 1.090 -8 S CA -0.793 57.214 58.200 -0.321 0.000 1.089 -8 S CB 1.253 64.408 63.200 -0.074 0.000 0.997 -8 S HN 0.619 nan 8.310 nan 0.000 0.470 -7 H N 2.459 121.516 119.070 -0.022 0.000 2.505 -7 H HA 0.365 4.922 4.556 0.002 0.000 0.286 -7 H C 0.214 175.534 175.328 -0.014 0.000 1.072 -7 H CA 0.018 56.061 56.048 -0.008 0.000 1.141 -7 H CB 0.007 29.787 29.762 0.031 0.000 1.550 -7 H HN 0.837 nan 8.280 nan 0.000 0.547 -6 H N 0.056 118.974 119.070 -0.252 0.000 2.938 -6 H HA 0.153 4.710 4.556 0.002 0.000 0.273 -6 H C -1.692 173.348 175.328 -0.479 0.000 1.380 -6 H CA -0.376 55.479 56.048 -0.321 0.000 1.314 -6 H CB 1.242 30.720 29.762 -0.473 0.000 1.880 -6 H HN 0.207 nan 8.280 nan 0.000 0.489 -5 H N 2.783 121.630 119.070 -0.372 0.000 2.947 -5 H HA 0.137 4.694 4.556 0.002 0.000 0.354 -5 H C 0.846 176.097 175.328 -0.128 0.000 1.085 -5 H CA -0.490 55.508 56.048 -0.083 0.000 1.253 -5 H CB 1.265 30.828 29.762 -0.332 0.000 1.757 -5 H HN 0.682 nan 8.280 nan 0.000 0.523 -4 H N 1.397 120.695 119.070 0.381 0.000 2.520 -4 H HA -0.124 4.433 4.556 0.002 0.000 0.295 -4 H C 1.335 176.703 175.328 0.067 0.000 1.096 -4 H CA 1.184 57.379 56.048 0.246 0.000 1.249 -4 H CB 0.322 30.154 29.762 0.117 0.000 1.365 -4 H HN 0.579 nan 8.280 nan 0.000 0.556 -3 H N -0.349 118.791 119.070 0.118 0.000 2.423 -3 H HA -0.051 4.506 4.556 0.002 0.000 0.297 -3 H C 1.287 176.686 175.328 0.119 0.000 1.075 -3 H CA 0.888 56.970 56.048 0.056 0.000 1.342 -3 H CB -0.100 29.630 29.762 -0.054 0.000 1.395 -3 H HN 0.668 nan 8.280 nan 0.000 0.530 -2 H N -0.153 118.999 119.070 0.136 0.000 2.547 -2 H HA 0.276 4.833 4.556 0.002 0.000 0.274 -2 H C 1.162 176.523 175.328 0.055 0.000 1.024 -2 H CA -0.228 55.830 56.048 0.016 0.000 1.155 -2 H CB 0.510 30.177 29.762 -0.159 0.000 1.344 -2 H HN 0.439 nan 8.280 nan 0.000 0.598 -1 G N 0.628 109.577 108.800 0.249 0.000 2.447 -1 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 -1 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 -1 G C -0.313 174.814 174.900 0.378 0.000 1.261 -1 G CA -0.454 44.804 45.100 0.264 0.000 1.000 -1 G HN 0.375 nan 8.290 nan 0.000 0.515 0 S N -0.739 115.156 115.700 0.324 0.000 2.652 0 S HA 0.641 5.112 4.470 0.002 0.000 0.270 0 S C 0.528 175.157 174.600 0.048 0.000 1.243 0 S CA 0.348 58.759 58.200 0.352 0.000 0.999 0 S CB 1.525 64.931 63.200 0.343 0.000 0.973 0 S HN 1.557 nan 8.310 nan 0.000 0.544 1 M N 2.801 122.213 119.600 -0.314 0.000 2.251 1 M HA 0.224 4.705 4.480 0.002 0.000 0.343 1 M C -0.700 175.399 176.300 -0.334 0.000 1.245 1 M CA 0.319 55.065 55.300 -0.923 0.000 1.061 1 M CB -0.680 31.293 32.600 -1.045 0.000 1.723 1 M HN 0.900 nan 8.290 nan 0.000 0.449 2 D N 3.146 123.359 120.400 -0.312 0.000 2.592 2 D HA 0.607 5.248 4.640 0.002 0.000 0.263 2 D C 0.210 176.456 176.300 -0.089 0.000 1.132 2 D CA -0.201 53.741 54.000 -0.097 0.000 0.996 2 D CB 0.354 41.150 40.800 -0.005 0.000 1.442 2 D HN 0.540 nan 8.370 nan 0.000 0.486 3 A N -0.197 122.605 122.820 -0.030 0.000 1.917 3 A HA -0.288 4.033 4.320 0.002 0.000 0.219 3 A C 2.001 179.573 177.584 -0.020 0.000 1.182 3 A CA 2.450 54.476 52.037 -0.018 0.000 0.633 3 A CB -1.096 17.905 19.000 0.002 0.000 0.819 3 A HN 0.717 nan 8.150 nan 0.000 0.448 4 Q N -0.181 119.610 119.800 -0.015 0.000 2.077 4 Q HA -0.196 4.145 4.340 0.002 0.000 0.206 4 Q C 2.139 178.138 176.000 -0.002 0.000 0.989 4 Q CA 2.257 58.056 55.803 -0.007 0.000 0.853 4 Q CB -0.238 28.503 28.738 0.005 0.000 0.907 4 Q HN 0.577 nan 8.270 nan 0.000 0.418 5 S N 0.366 116.061 115.700 -0.008 0.000 2.402 5 S HA -0.052 4.419 4.470 0.002 0.000 0.229 5 S C 1.947 176.532 174.600 -0.024 0.000 1.021 5 S CA 0.761 58.958 58.200 -0.005 0.000 0.974 5 S CB -0.256 62.917 63.200 -0.046 0.000 0.800 5 S HN 0.575 nan 8.310 nan 0.000 0.484 6 A N 1.874 124.665 122.820 -0.047 0.000 1.877 6 A HA 0.065 4.386 4.320 0.002 0.000 0.216 6 A C 2.383 180.002 177.584 0.059 0.000 1.186 6 A CA 1.721 53.755 52.037 -0.003 0.000 0.620 6 A CB -1.173 17.807 19.000 -0.033 0.000 0.822 6 A HN 0.511 nan 8.150 nan 0.000 0.443 7 A N -0.309 122.527 122.820 0.027 0.000 1.908 7 A HA -0.201 4.120 4.320 0.002 0.000 0.218 7 A C 2.130 179.714 177.584 0.000 0.000 1.181 7 A CA 1.919 53.973 52.037 0.027 0.000 0.627 7 A CB -0.467 18.537 19.000 0.005 0.000 0.818 7 A HN 0.541 nan 8.150 nan 0.000 0.445 8 K N -0.869 119.517 120.400 -0.023 0.000 2.097 8 K HA -0.148 4.173 4.320 0.002 0.000 0.206 8 K C 2.078 178.545 176.600 -0.221 0.000 1.049 8 K CA 1.442 57.681 56.287 -0.080 0.000 0.933 8 K CB -0.440 32.043 32.500 -0.029 0.000 0.717 8 K HN 0.596 nan 8.250 nan 0.000 0.442 9 C N 0.653 119.846 119.300 -0.178 0.000 2.425 9 C HA -0.087 4.374 4.460 0.002 0.000 0.277 9 C C 2.521 177.333 174.990 -0.297 0.000 1.280 9 C CA 0.155 59.006 59.018 -0.278 0.000 1.744 9 C CB -0.726 27.091 27.740 0.128 0.000 1.989 9 C HN 0.459 nan 8.230 nan 0.000 0.491 10 L N 1.263 122.465 121.223 -0.035 0.000 2.012 10 L HA -0.143 4.198 4.340 0.002 0.000 0.210 10 L C 2.486 179.251 176.870 -0.176 0.000 1.073 10 L CA 2.300 57.103 54.840 -0.062 0.000 0.748 10 L CB -1.337 40.810 42.059 0.148 0.000 0.891 10 L HN 0.259 nan 8.230 nan 0.000 0.431 11 T N 0.007 114.481 114.554 -0.133 0.000 2.759 11 T HA -0.165 4.186 4.350 0.002 0.000 0.269 11 T C 1.903 176.494 174.700 -0.183 0.000 1.042 11 T CA 1.334 63.355 62.100 -0.132 0.000 1.140 11 T CB -0.540 68.268 68.868 -0.100 0.000 0.864 11 T HN 0.563 nan 8.240 nan 0.000 0.455 12 A N 0.927 123.598 122.820 -0.249 0.000 1.902 12 A HA -0.058 4.263 4.320 0.002 0.000 0.217 12 A C 2.579 180.089 177.584 -0.123 0.000 1.181 12 A CA 1.382 53.310 52.037 -0.181 0.000 0.623 12 A CB -1.020 17.780 19.000 -0.333 0.000 0.818 12 A HN 0.359 nan 8.150 nan 0.000 0.443 13 V N -0.058 119.682 119.914 -0.290 0.000 2.332 13 V HA -0.296 3.825 4.120 0.002 0.000 0.248 13 V C 2.655 178.652 176.094 -0.161 0.000 1.055 13 V CA 2.406 64.535 62.300 -0.285 0.000 1.038 13 V CB -0.809 30.674 31.823 -0.567 0.000 0.651 13 V HN 0.544 nan 8.190 nan 0.000 0.450 14 R N -0.498 119.905 120.500 -0.163 0.000 2.115 14 R HA -0.109 4.232 4.340 0.002 0.000 0.230 14 R C 2.509 178.730 176.300 -0.131 0.000 1.111 14 R CA 1.338 57.369 56.100 -0.116 0.000 0.976 14 R CB -0.353 29.890 30.300 -0.095 0.000 0.870 14 R HN 0.451 nan 8.270 nan 0.000 0.445 15 R N 0.113 120.494 120.500 -0.198 0.000 2.075 15 R HA -0.130 4.211 4.340 0.002 0.000 0.232 15 R C 1.114 177.200 176.300 -0.356 0.000 1.126 15 R CA 1.736 57.651 56.100 -0.308 0.000 0.963 15 R CB -0.029 29.998 30.300 -0.454 0.000 0.858 15 R HN 0.390 nan 8.270 nan 0.000 0.435 16 H N -1.148 117.890 119.070 -0.055 0.000 2.595 16 H HA 0.201 4.759 4.556 0.002 0.000 0.265 16 H C 0.342 175.645 175.328 -0.043 0.000 0.953 16 H CA 0.602 56.626 56.048 -0.040 0.000 1.197 16 H CB 0.722 30.465 29.762 -0.032 0.000 1.438 16 H HN 0.124 nan 8.280 nan 0.000 0.531 17 S N 1.560 117.276 115.700 0.027 0.000 3.447 17 S HA -0.100 4.371 4.470 0.002 0.000 0.371 17 S C -2.425 172.187 174.600 0.020 0.000 0.951 17 S CA -0.306 57.896 58.200 0.003 0.000 1.269 17 S CB -0.742 62.453 63.200 -0.007 0.000 0.919 17 S HN 0.369 nan 8.310 nan 0.000 0.516 18 P HA 0.088 nan 4.420 nan 0.000 0.264 18 P C 0.006 177.312 177.300 0.010 0.000 1.183 18 P CA -0.402 62.707 63.100 0.016 0.000 0.763 18 P CB 0.517 32.219 31.700 0.002 0.000 0.807 19 L N 5.570 126.799 121.223 0.010 0.000 2.385 19 L HA 0.139 4.480 4.340 0.002 0.000 0.281 19 L C -0.476 176.412 176.870 0.030 0.000 1.106 19 L CA -0.070 54.776 54.840 0.011 0.000 0.856 19 L CB 0.257 42.315 42.059 -0.002 0.000 1.186 19 L HN 0.091 nan 8.230 nan 0.000 0.453 20 V N 5.983 125.920 119.914 0.039 0.000 2.328 20 V HA 0.206 4.327 4.120 0.002 0.000 0.278 20 V C 0.053 176.214 176.094 0.111 0.000 1.021 20 V CA -0.587 61.751 62.300 0.063 0.000 0.838 20 V CB 0.680 32.531 31.823 0.046 0.000 0.999 20 V HN 0.752 nan 8.190 nan 0.000 0.447 21 H N 4.007 123.078 119.070 0.002 0.000 2.723 21 H HA 0.457 5.014 4.556 0.001 0.000 0.294 21 H C 0.059 175.403 175.328 0.027 0.000 1.079 21 H CA -0.183 55.867 56.048 0.003 0.000 1.411 21 H CB 0.903 30.662 29.762 -0.005 0.000 1.439 21 H HN 0.679 nan 8.280 nan 0.000 0.474 22 S N 5.897 121.743 115.700 0.244 0.000 2.473 22 S HA 0.382 4.853 4.470 0.002 0.000 0.307 22 S C -0.527 174.201 174.600 0.213 0.000 1.094 22 S CA -0.878 57.394 58.200 0.119 0.000 1.070 22 S CB 0.785 64.053 63.200 0.114 0.000 1.019 22 S HN 0.677 nan 8.310 nan 0.000 0.480 23 I N 4.206 124.835 120.570 0.099 0.000 2.460 23 I HA 0.307 4.478 4.170 0.002 0.000 0.277 23 I C 0.331 176.472 176.117 0.040 0.000 1.057 23 I CA -0.215 61.198 61.300 0.189 0.000 1.179 23 I CB 1.278 39.321 38.000 0.073 0.000 1.329 23 I HN 0.643 nan 8.210 nan 0.000 0.478 24 T N 3.543 118.115 114.554 0.030 0.000 2.773 24 T HA 0.396 4.747 4.350 0.002 0.000 0.278 24 T C -0.475 174.154 174.700 -0.117 0.000 1.011 24 T CA -0.693 61.389 62.100 -0.030 0.000 1.014 24 T CB 1.422 70.313 68.868 0.038 0.000 1.293 24 T HN 0.666 nan 8.240 nan 0.000 0.554 25 N N 1.326 119.988 118.700 -0.063 0.000 2.503 25 N HA 0.155 4.896 4.740 0.002 0.000 0.267 25 N C 0.632 176.118 175.510 -0.040 0.000 1.214 25 N CA -0.392 52.618 53.050 -0.067 0.000 0.959 25 N CB 0.315 38.783 38.487 -0.031 0.000 1.142 25 N HN 0.601 nan 8.380 nan 0.000 0.455 26 N N 1.042 119.715 118.700 -0.045 0.000 2.501 26 N HA -0.060 4.681 4.740 0.002 0.000 0.195 26 N C 0.032 175.555 175.510 0.022 0.000 1.213 26 N CA 0.190 53.236 53.050 -0.006 0.000 0.864 26 N CB -0.141 38.338 38.487 -0.013 0.000 0.999 26 N HN 0.413 nan 8.380 nan 0.000 0.454 27 V N -0.143 119.784 119.914 0.022 0.000 3.307 27 V HA 0.022 4.143 4.120 0.002 0.000 0.253 27 V C 1.758 177.885 176.094 0.054 0.000 1.149 27 V CA 0.982 63.299 62.300 0.029 0.000 1.112 27 V CB 0.292 32.124 31.823 0.016 0.000 0.777 27 V HN 0.428 nan 8.190 nan 0.000 0.464 28 V N -2.915 117.045 119.914 0.077 0.000 3.432 28 V HA 0.114 4.235 4.120 0.002 0.000 0.298 28 V C 2.019 178.208 176.094 0.158 0.000 1.464 28 V CA 0.855 63.237 62.300 0.137 0.000 1.046 28 V CB -0.458 31.453 31.823 0.148 0.000 0.887 28 V HN 0.487 nan 8.190 nan 0.000 0.441 29 T N -1.306 113.322 114.554 0.123 0.000 2.635 29 T HA -0.318 4.033 4.350 0.002 0.000 0.267 29 T C 1.881 176.657 174.700 0.128 0.000 1.040 29 T CA 2.378 64.557 62.100 0.132 0.000 1.156 29 T CB -0.911 68.044 68.868 0.145 0.000 0.863 29 T HN 0.562 nan 8.240 nan 0.000 0.430 30 N N 0.194 118.973 118.700 0.132 0.000 2.142 30 N HA -0.104 4.637 4.740 0.002 0.000 0.186 30 N C 1.785 177.395 175.510 0.167 0.000 1.023 30 N CA 1.180 54.306 53.050 0.126 0.000 0.852 30 N CB -0.333 38.223 38.487 0.114 0.000 0.998 30 N HN 0.400 nan 8.380 nan 0.000 0.424 31 F N 2.045 122.019 119.950 0.040 0.000 2.134 31 F HA -0.085 4.443 4.527 0.001 0.000 0.299 31 F C 2.416 178.246 175.800 0.050 0.000 1.097 31 F CA 1.331 59.356 58.000 0.041 0.000 1.264 31 F CB -0.846 38.181 39.000 0.045 0.000 1.001 31 F HN -0.039 nan 8.300 nan 0.000 0.479 32 T N 0.517 115.101 114.554 0.050 0.000 2.652 32 T HA -0.187 4.164 4.350 0.002 0.000 0.267 32 T C 2.235 176.898 174.700 -0.063 0.000 1.039 32 T CA 1.640 63.714 62.100 -0.044 0.000 1.153 32 T CB -0.883 68.013 68.868 0.047 0.000 0.863 32 T HN 0.338 nan 8.240 nan 0.000 0.428 33 A N 2.220 125.038 122.820 -0.004 0.000 1.902 33 A HA -0.155 4.166 4.320 0.002 0.000 0.217 33 A C 2.288 179.851 177.584 -0.036 0.000 1.181 33 A CA 1.522 53.556 52.037 -0.005 0.000 0.623 33 A CB -0.650 18.363 19.000 0.023 0.000 0.818 33 A HN 0.383 nan 8.150 nan 0.000 0.443 34 N N 0.015 118.687 118.700 -0.046 0.000 2.166 34 N HA -0.112 4.629 4.740 0.002 0.000 0.186 34 N C 1.858 177.294 175.510 -0.123 0.000 1.019 34 N CA 1.415 54.430 53.050 -0.059 0.000 0.856 34 N CB -0.649 37.828 38.487 -0.017 0.000 0.993 34 N HN 0.485 nan 8.380 nan 0.000 0.426 35 G N 1.234 109.886 108.800 -0.246 0.000 2.402 35 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 35 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 35 G C 1.756 176.590 174.900 -0.109 0.000 1.162 35 G CA 0.273 45.216 45.100 -0.262 0.000 0.777 35 G HN 0.212 nan 8.290 nan 0.000 0.539 36 L N -0.152 121.022 121.223 -0.081 0.000 2.056 36 L HA 0.020 4.361 4.340 0.002 0.000 0.207 36 L C 2.916 179.772 176.870 -0.022 0.000 1.078 36 L CA 0.503 55.326 54.840 -0.028 0.000 0.749 36 L CB -0.330 41.720 42.059 -0.015 0.000 0.901 36 L HN 0.186 nan 8.230 nan 0.000 0.433 37 L N -0.581 120.623 121.223 -0.031 0.000 2.017 37 L HA -0.217 4.124 4.340 0.002 0.000 0.208 37 L C 2.876 179.732 176.870 -0.024 0.000 1.073 37 L CA 1.246 56.072 54.840 -0.024 0.000 0.745 37 L CB -0.718 41.328 42.059 -0.022 0.000 0.894 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 A N -0.040 122.760 122.820 -0.032 0.000 1.908 38 A HA -0.247 4.074 4.320 0.002 0.000 0.218 38 A C 2.217 179.792 177.584 -0.014 0.000 1.181 38 A CA 1.835 53.855 52.037 -0.028 0.000 0.627 38 A CB -0.761 18.213 19.000 -0.043 0.000 0.818 38 A HN 0.348 nan 8.150 nan 0.000 0.445 39 L N -1.237 119.984 121.223 -0.002 0.000 2.083 39 L HA 0.088 4.429 4.340 0.002 0.000 0.209 39 L C 1.638 178.509 176.870 0.000 0.000 1.083 39 L CA 2.494 57.350 54.840 0.026 0.000 0.752 39 L CB -0.195 41.905 42.059 0.068 0.000 0.899 39 L HN 0.768 nan 8.230 nan 0.000 0.433 40 G N -2.763 106.029 108.800 -0.014 0.000 2.198 40 G HA2 0.010 3.971 3.960 0.002 0.000 0.156 40 G HA3 0.010 3.971 3.960 0.002 0.000 0.156 40 G C 0.308 175.189 174.900 -0.031 0.000 1.012 40 G CA 0.045 45.128 45.100 -0.029 0.000 0.692 40 G HN 0.765 nan 8.290 nan 0.000 0.492 41 A N -0.053 122.755 122.820 -0.021 0.000 2.239 41 A HA 0.873 5.194 4.320 0.002 0.000 0.303 41 A C 0.458 178.037 177.584 -0.010 0.000 1.114 41 A CA 0.258 52.286 52.037 -0.016 0.000 0.871 41 A CB 0.986 19.983 19.000 -0.005 0.000 1.201 41 A HN 0.919 nan 8.150 nan 0.000 0.506 42 S N 2.269 117.967 115.700 -0.004 0.000 2.601 42 S HA 0.517 4.988 4.470 0.002 0.000 0.312 42 S C -2.751 171.849 174.600 0.000 0.000 1.107 42 S CA -0.913 57.284 58.200 -0.005 0.000 1.129 42 S CB 1.178 64.374 63.200 -0.007 0.000 0.982 42 S HN 0.590 nan 8.310 nan 0.000 0.469 43 P HA 0.438 nan 4.420 nan 0.000 0.286 43 P C -0.967 176.333 177.300 -0.000 0.000 1.261 43 P CA -0.531 62.575 63.100 0.010 0.000 0.821 43 P CB 1.608 33.314 31.700 0.011 0.000 1.013 44 V N 4.196 124.115 119.914 0.009 0.000 2.808 44 V HA 0.536 4.657 4.120 0.002 0.000 0.308 44 V C -1.258 174.835 176.094 -0.000 0.000 1.099 44 V CA -0.812 61.468 62.300 -0.034 0.000 0.920 44 V CB 2.054 33.819 31.823 -0.096 0.000 1.014 44 V HN 0.365 nan 8.190 nan 0.000 0.425 45 M N 5.904 125.464 119.600 -0.067 0.000 2.181 45 M HA 0.872 5.353 4.480 0.002 0.000 0.323 45 M C -0.358 175.706 176.300 -0.394 0.000 1.004 45 M CA -0.100 55.136 55.300 -0.107 0.000 0.941 45 M CB 1.718 34.273 32.600 -0.074 0.000 1.579 45 M HN 0.887 nan 8.290 nan 0.000 0.427 46 A N 3.109 125.718 122.820 -0.352 0.000 2.427 46 A HA 0.730 5.051 4.320 0.002 0.000 0.298 46 A C -1.196 176.322 177.584 -0.110 0.000 1.036 46 A CA -0.545 51.271 52.037 -0.368 0.000 0.701 46 A CB 0.633 19.460 19.000 -0.289 0.000 1.250 46 A HN 0.933 nan 8.150 nan 0.000 0.412 47 Y N 1.268 121.624 120.300 0.094 0.000 2.425 47 Y HA 0.461 5.012 4.550 0.001 0.000 0.261 47 Y C 1.423 177.358 175.900 0.058 0.000 1.084 47 Y CA 0.005 58.154 58.100 0.082 0.000 1.248 47 Y CB 0.405 38.898 38.460 0.056 0.000 1.270 47 Y HN 0.738 nan 8.280 nan 0.000 0.524 48 A N 2.525 125.436 122.820 0.152 0.000 2.477 48 A HA 0.106 4.427 4.320 0.002 0.000 0.246 48 A C 1.394 179.026 177.584 0.080 0.000 1.078 48 A CA -0.354 51.743 52.037 0.100 0.000 0.770 48 A CB 0.350 19.383 19.000 0.055 0.000 1.011 48 A HN 0.576 nan 8.150 nan 0.000 0.494 49 K N 1.519 121.961 120.400 0.070 0.000 2.360 49 K HA -0.165 4.156 4.320 0.002 0.000 0.201 49 K C 0.461 177.086 176.600 0.042 0.000 1.046 49 K CA 1.948 58.269 56.287 0.057 0.000 0.940 49 K CB -0.054 32.474 32.500 0.048 0.000 0.748 49 K HN 0.646 nan 8.250 nan 0.000 0.465 50 E N 1.161 121.381 120.200 0.034 0.000 2.427 50 E HA -0.133 4.218 4.350 0.002 0.000 0.196 50 E C 1.218 177.825 176.600 0.011 0.000 1.028 50 E CA 1.254 57.666 56.400 0.020 0.000 0.864 50 E CB 0.239 29.948 29.700 0.014 0.000 0.813 50 E HN 0.790 nan 8.360 nan 0.000 0.514 51 E N -1.232 118.977 120.200 0.014 0.000 2.633 51 E HA -0.036 4.315 4.350 0.002 0.000 0.214 51 E C 1.550 178.155 176.600 0.009 0.000 0.898 51 E CA 0.550 56.946 56.400 -0.006 0.000 1.422 51 E CB -0.128 29.549 29.700 -0.037 0.000 1.398 51 E HN 0.113 nan 8.360 nan 0.000 0.752 52 V N -0.150 119.801 119.914 0.062 0.000 2.453 52 V HA -0.172 3.949 4.120 0.002 0.000 0.252 52 V C 2.438 178.613 176.094 0.135 0.000 1.068 52 V CA 1.867 64.258 62.300 0.151 0.000 1.070 52 V CB -0.950 30.979 31.823 0.176 0.000 0.664 52 V HN 0.352 nan 8.190 nan 0.000 0.461 53 A N 0.454 123.315 122.820 0.068 0.000 1.897 53 A HA -0.157 4.164 4.320 0.002 0.000 0.215 53 A C 1.954 179.542 177.584 0.006 0.000 1.181 53 A CA 1.743 53.809 52.037 0.047 0.000 0.620 53 A CB -0.750 18.273 19.000 0.039 0.000 0.821 53 A HN 0.546 nan 8.150 nan 0.000 0.443 54 D N -1.042 119.349 120.400 -0.014 0.000 2.144 54 D HA -0.109 4.532 4.640 0.002 0.000 0.200 54 D C 1.786 178.038 176.300 -0.080 0.000 0.978 54 D CA 1.452 55.420 54.000 -0.053 0.000 0.833 54 D CB -0.240 40.532 40.800 -0.047 0.000 0.961 54 D HN 0.388 nan 8.370 nan 0.000 0.470 55 M N 0.639 120.187 119.600 -0.086 0.000 2.193 55 M HA 0.074 4.555 4.480 0.002 0.000 0.265 55 M C 1.875 178.136 176.300 -0.064 0.000 1.071 55 M CA 0.977 56.168 55.300 -0.181 0.000 1.140 55 M CB -0.256 32.072 32.600 -0.453 0.000 1.369 55 M HN -0.037 nan 8.290 nan 0.000 0.423 56 A N 0.862 123.758 122.820 0.128 0.000 1.902 56 A HA -0.224 4.097 4.320 0.002 0.000 0.217 56 A C 2.086 179.685 177.584 0.026 0.000 1.181 56 A CA 2.114 54.276 52.037 0.209 0.000 0.623 56 A CB -0.966 18.133 19.000 0.164 0.000 0.818 56 A HN 0.705 nan 8.150 nan 0.000 0.443 57 K N 0.473 120.815 120.400 -0.097 0.000 2.360 57 K HA -0.043 4.278 4.320 0.002 0.000 0.201 57 K C 1.399 177.873 176.600 -0.211 0.000 1.046 57 K CA 1.652 57.759 56.287 -0.299 0.000 0.945 57 K CB -0.579 31.511 32.500 -0.684 0.000 0.750 57 K HN 0.691 nan 8.250 nan 0.000 0.464 58 I N -2.786 117.713 120.570 -0.119 0.000 3.956 58 I HA 0.340 4.511 4.170 0.002 0.000 0.333 58 I C 0.600 176.694 176.117 -0.039 0.000 1.302 58 I CA -0.881 60.372 61.300 -0.079 0.000 1.122 58 I CB 0.498 38.451 38.000 -0.078 0.000 1.013 58 I HN 0.039 nan 8.210 nan 0.000 0.405 59 A N 1.185 123.998 122.820 -0.012 0.000 2.271 59 A HA 0.673 4.994 4.320 0.002 0.000 0.288 59 A C 1.330 178.926 177.584 0.020 0.000 1.094 59 A CA 0.105 52.154 52.037 0.020 0.000 0.828 59 A CB 0.583 19.634 19.000 0.084 0.000 1.091 59 A HN 0.342 nan 8.150 nan 0.000 0.493 60 G N -0.996 107.817 108.800 0.022 0.000 2.539 60 G HA2 0.467 4.428 3.960 0.002 0.000 0.215 60 G HA3 0.467 4.428 3.960 0.002 0.000 0.215 60 G C 0.406 175.321 174.900 0.024 0.000 1.141 60 G CA 1.159 46.268 45.100 0.014 0.000 0.806 60 G HN 1.704 nan 8.290 nan 0.000 0.533 61 A N -1.015 121.828 122.820 0.037 0.000 2.605 61 A HA 0.619 4.940 4.320 0.002 0.000 0.294 61 A C -2.122 175.485 177.584 0.038 0.000 1.062 61 A CA -0.572 51.486 52.037 0.034 0.000 0.682 61 A CB 1.393 20.413 19.000 0.033 0.000 1.278 61 A HN 0.561 nan 8.150 nan 0.000 0.410 62 L N 1.653 122.879 121.223 0.005 0.000 2.333 62 L HA 0.803 5.144 4.340 0.002 0.000 0.280 62 L C -1.269 175.565 176.870 -0.061 0.000 1.004 62 L CA -0.422 54.384 54.840 -0.055 0.000 0.820 62 L CB 1.838 43.846 42.059 -0.085 0.000 1.247 62 L HN 0.518 nan 8.230 nan 0.000 0.416 63 V N 6.409 126.276 119.914 -0.079 0.000 2.448 63 V HA 0.485 4.606 4.120 0.002 0.000 0.295 63 V C -0.284 175.769 176.094 -0.068 0.000 1.025 63 V CA -0.532 61.737 62.300 -0.052 0.000 0.859 63 V CB 1.628 33.440 31.823 -0.018 0.000 0.988 63 V HN 0.603 nan 8.190 nan 0.000 0.431 64 L N 5.024 126.212 121.223 -0.059 0.000 2.305 64 L HA 0.633 4.974 4.340 0.002 0.000 0.284 64 L C -0.191 176.651 176.870 -0.047 0.000 1.013 64 L CA -0.300 54.505 54.840 -0.059 0.000 0.819 64 L CB 1.530 43.551 42.059 -0.063 0.000 1.227 64 L HN 0.592 nan 8.230 nan 0.000 0.417 65 N N 4.256 122.929 118.700 -0.045 0.000 2.410 65 N HA 0.309 5.050 4.740 0.002 0.000 0.287 65 N C -0.048 175.427 175.510 -0.058 0.000 1.044 65 N CA -0.514 52.511 53.050 -0.042 0.000 0.881 65 N CB 2.158 40.631 38.487 -0.023 0.000 1.405 65 N HN 0.718 nan 8.380 nan 0.000 0.490 66 I N 0.969 121.501 120.570 -0.065 0.000 3.812 66 I HA 0.367 4.538 4.170 0.002 0.000 0.319 66 I C 1.537 177.617 176.117 -0.061 0.000 1.353 66 I CA -0.469 60.782 61.300 -0.080 0.000 1.170 66 I CB -0.116 37.816 38.000 -0.114 0.000 1.057 66 I HN 0.431 nan 8.210 nan 0.000 0.411 67 G N 2.288 111.062 108.800 -0.043 0.000 2.503 67 G HA2 -0.281 3.680 3.960 0.002 0.000 0.221 67 G HA3 -0.281 3.680 3.960 0.002 0.000 0.221 67 G C 1.124 176.012 174.900 -0.020 0.000 1.131 67 G CA 1.610 46.694 45.100 -0.026 0.000 0.756 67 G HN 0.601 nan 8.290 nan 0.000 0.572 68 T N -1.549 112.987 114.554 -0.029 0.000 3.697 68 T HA 0.530 4.881 4.350 0.002 0.000 0.260 68 T C 0.433 175.126 174.700 -0.011 0.000 0.998 68 T CA -0.585 61.507 62.100 -0.014 0.000 1.128 68 T CB -0.331 68.523 68.868 -0.024 0.000 1.082 68 T HN 0.469 nan 8.240 nan 0.000 0.541 69 L N 0.351 121.571 121.223 -0.005 0.000 2.492 69 L HA 0.680 5.021 4.340 0.002 0.000 0.280 69 L C -0.011 176.937 176.870 0.130 0.000 1.240 69 L CA -0.343 54.501 54.840 0.007 0.000 0.831 69 L CB 0.322 42.332 42.059 -0.082 0.000 1.100 69 L HN 0.466 nan 8.230 nan 0.000 0.505 70 S N 0.276 116.059 115.700 0.138 0.000 2.618 70 S HA 0.298 4.769 4.470 0.002 0.000 0.277 70 S C 0.336 175.085 174.600 0.247 0.000 1.138 70 S CA -0.602 57.720 58.200 0.203 0.000 0.844 70 S CB 1.759 65.009 63.200 0.083 0.000 1.127 70 S HN 0.860 nan 8.310 nan 0.000 0.474 71 K N 0.676 121.233 120.400 0.261 0.000 2.063 71 K HA -0.140 4.181 4.320 0.002 0.000 0.208 71 K C 1.628 178.299 176.600 0.119 0.000 1.048 71 K CA 1.941 58.366 56.287 0.230 0.000 0.928 71 K CB -0.306 32.272 32.500 0.129 0.000 0.713 71 K HN 0.760 nan 8.250 nan 0.000 0.442 72 E N 0.098 120.348 120.200 0.082 0.000 2.072 72 E HA -0.153 4.198 4.350 0.002 0.000 0.191 72 E C 2.105 178.735 176.600 0.051 0.000 0.985 72 E CA 1.545 57.980 56.400 0.059 0.000 0.801 72 E CB -0.032 29.698 29.700 0.050 0.000 0.750 72 E HN 0.445 nan 8.360 nan 0.000 0.452 73 S N 0.648 116.371 115.700 0.040 0.000 2.383 73 S HA -0.106 4.365 4.470 0.002 0.000 0.227 73 S C 2.255 176.857 174.600 0.004 0.000 1.026 73 S CA 0.944 59.152 58.200 0.012 0.000 0.981 73 S CB -0.525 62.652 63.200 -0.038 0.000 0.818 73 S HN 0.037 nan 8.310 nan 0.000 0.472 74 V N 2.815 122.730 119.914 0.002 0.000 2.295 74 V HA -0.193 3.928 4.120 0.002 0.000 0.246 74 V C 2.865 178.957 176.094 -0.004 0.000 1.049 74 V CA 2.224 64.507 62.300 -0.029 0.000 1.024 74 V CB -1.009 30.777 31.823 -0.061 0.000 0.648 74 V HN 0.698 nan 8.190 nan 0.000 0.447 75 E N 0.763 120.976 120.200 0.022 0.000 2.058 75 E HA -0.271 4.080 4.350 0.002 0.000 0.194 75 E C 2.173 178.789 176.600 0.027 0.000 0.997 75 E CA 1.692 58.108 56.400 0.026 0.000 0.801 75 E CB -0.270 29.453 29.700 0.037 0.000 0.746 75 E HN 0.547 nan 8.360 nan 0.000 0.450 76 A N 0.843 123.685 122.820 0.037 0.000 1.933 76 A HA -0.145 4.176 4.320 0.002 0.000 0.218 76 A C 2.231 179.836 177.584 0.035 0.000 1.175 76 A CA 1.577 53.645 52.037 0.050 0.000 0.628 76 A CB -0.503 18.546 19.000 0.082 0.000 0.814 76 A HN 0.345 nan 8.150 nan 0.000 0.444 77 M N -0.763 118.844 119.600 0.012 0.000 2.117 77 M HA -0.113 4.368 4.480 0.002 0.000 0.262 77 M C 2.008 178.298 176.300 -0.016 0.000 1.065 77 M CA 1.565 56.856 55.300 -0.016 0.000 1.114 77 M CB -0.441 32.138 32.600 -0.036 0.000 1.361 77 M HN 0.412 nan 8.290 nan 0.000 0.408 78 I N -0.209 120.356 120.570 -0.008 0.000 2.286 78 I HA -0.261 3.910 4.170 0.002 0.000 0.245 78 I C 2.180 178.302 176.117 0.008 0.000 1.104 78 I CA 1.121 62.418 61.300 -0.005 0.000 1.397 78 I CB -0.258 37.740 38.000 -0.004 0.000 1.072 78 I HN 0.236 nan 8.210 nan 0.000 0.417 79 I N 0.827 121.408 120.570 0.019 0.000 2.226 79 I HA -0.300 3.871 4.170 0.002 0.000 0.245 79 I C 2.769 178.907 176.117 0.035 0.000 1.100 79 I CA 1.434 62.751 61.300 0.029 0.000 1.374 79 I CB -0.403 37.620 38.000 0.037 0.000 1.057 79 I HN 0.186 nan 8.210 nan 0.000 0.413 80 A N 0.701 123.539 122.820 0.031 0.000 1.898 80 A HA -0.089 4.232 4.320 0.002 0.000 0.216 80 A C 2.429 180.020 177.584 0.012 0.000 1.181 80 A CA 1.744 53.799 52.037 0.031 0.000 0.620 80 A CB -1.355 17.642 19.000 -0.006 0.000 0.819 80 A HN 0.454 nan 8.150 nan 0.000 0.442 81 G N -0.336 108.462 108.800 -0.004 0.000 2.418 81 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 81 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 81 G C 1.684 176.594 174.900 0.017 0.000 1.158 81 G CA 1.102 46.200 45.100 -0.004 0.000 0.771 81 G HN 0.556 nan 8.290 nan 0.000 0.545 82 K N 0.294 120.707 120.400 0.022 0.000 2.097 82 K HA -0.041 4.280 4.320 0.002 0.000 0.206 82 K C 2.838 179.471 176.600 0.056 0.000 1.049 82 K CA 1.203 57.509 56.287 0.030 0.000 0.933 82 K CB -0.186 32.329 32.500 0.026 0.000 0.717 82 K HN 0.305 nan 8.250 nan 0.000 0.442 83 S N 0.551 116.293 115.700 0.070 0.000 2.368 83 S HA -0.128 4.343 4.470 0.002 0.000 0.224 83 S C 2.055 176.752 174.600 0.162 0.000 1.029 83 S CA 1.213 59.484 58.200 0.118 0.000 0.988 83 S CB -0.170 63.079 63.200 0.082 0.000 0.838 83 S HN 0.361 nan 8.310 nan 0.000 0.462 84 A N 1.974 124.852 122.820 0.096 0.000 1.933 84 A HA -0.093 4.228 4.320 0.002 0.000 0.218 84 A C 2.013 179.653 177.584 0.093 0.000 1.175 84 A CA 1.733 53.824 52.037 0.090 0.000 0.628 84 A CB -0.841 18.185 19.000 0.044 0.000 0.814 84 A HN 0.613 nan 8.150 nan 0.000 0.444 85 N N -0.232 118.505 118.700 0.063 0.000 2.188 85 N HA -0.151 4.590 4.740 0.002 0.000 0.184 85 N C 1.657 177.184 175.510 0.028 0.000 1.018 85 N CA 1.439 54.511 53.050 0.037 0.000 0.858 85 N CB -0.383 38.115 38.487 0.019 0.000 0.989 85 N HN 0.787 nan 8.380 nan 0.000 0.426 86 E N -0.214 120.013 120.200 0.046 0.000 2.268 86 E HA -0.151 4.200 4.350 0.002 0.000 0.195 86 E C 0.420 176.899 176.600 -0.201 0.000 0.995 86 E CA 0.986 57.357 56.400 -0.048 0.000 0.836 86 E CB 0.076 29.765 29.700 -0.018 0.000 0.763 86 E HN 0.485 nan 8.360 nan 0.000 0.491 87 H N -1.915 117.158 119.070 0.005 0.000 2.755 87 H HA 0.306 4.863 4.556 0.001 0.000 0.273 87 H C 0.749 176.078 175.328 0.002 0.000 1.055 87 H CA 0.505 56.555 56.048 0.004 0.000 1.191 87 H CB 1.575 31.342 29.762 0.008 0.000 1.536 87 H HN 0.267 nan 8.280 nan 0.000 0.529 88 G N 0.722 109.566 108.800 0.074 0.000 2.143 88 G HA2 -0.279 3.682 3.960 0.002 0.000 0.248 88 G HA3 -0.279 3.682 3.960 0.002 0.000 0.248 88 G C -0.095 174.834 174.900 0.048 0.000 0.991 88 G CA 0.331 45.458 45.100 0.044 0.000 0.689 88 G HN 0.234 nan 8.290 nan 0.000 0.522 89 V N 3.037 122.990 119.914 0.065 0.000 2.408 89 V HA 0.369 4.490 4.120 0.002 0.000 0.267 89 V C -0.926 175.187 176.094 0.031 0.000 1.047 89 V CA -1.284 61.044 62.300 0.047 0.000 0.937 89 V CB 1.165 33.020 31.823 0.054 0.000 0.999 89 V HN 0.297 nan 8.190 nan 0.000 0.472 90 P HA 0.079 nan 4.420 nan 0.000 0.265 90 P C -0.751 176.554 177.300 0.008 0.000 1.193 90 P CA 0.192 63.300 63.100 0.014 0.000 0.765 90 P CB 0.973 32.683 31.700 0.017 0.000 0.823 91 V N 4.958 124.872 119.914 -0.001 0.000 2.448 91 V HA 0.345 4.466 4.120 0.002 0.000 0.295 91 V C 0.426 176.510 176.094 -0.017 0.000 1.025 91 V CA -0.662 61.630 62.300 -0.013 0.000 0.859 91 V CB 1.562 33.375 31.823 -0.017 0.000 0.988 91 V HN 0.386 nan 8.190 nan 0.000 0.431 92 I N 5.555 126.112 120.570 -0.022 0.000 2.441 92 I HA 0.525 4.696 4.170 0.002 0.000 0.295 92 I C -0.463 175.634 176.117 -0.032 0.000 0.994 92 I CA -0.750 60.536 61.300 -0.023 0.000 1.144 92 I CB 1.711 39.699 38.000 -0.019 0.000 1.314 92 I HN 0.465 nan 8.210 nan 0.000 0.445 93 L N 5.564 126.768 121.223 -0.032 0.000 2.346 93 L HA 0.563 4.904 4.340 0.002 0.000 0.276 93 L C -0.754 176.094 176.870 -0.036 0.000 1.006 93 L CA 0.055 54.873 54.840 -0.037 0.000 0.817 93 L CB 1.559 43.595 42.059 -0.038 0.000 1.272 93 L HN 0.469 nan 8.230 nan 0.000 0.421 94 D N 6.237 126.615 120.400 -0.038 0.000 2.461 94 D HA 0.358 4.999 4.640 0.002 0.000 0.240 94 D C -2.427 173.851 176.300 -0.037 0.000 1.094 94 D CA -1.710 52.270 54.000 -0.033 0.000 0.868 94 D CB 2.038 42.821 40.800 -0.029 0.000 1.062 94 D HN 0.362 nan 8.370 nan 0.000 0.530 95 P HA 0.041 nan 4.420 nan 0.000 0.225 95 P C 0.102 177.379 177.300 -0.037 0.000 1.768 95 P CA -0.325 62.749 63.100 -0.043 0.000 0.943 95 P CB -0.086 31.593 31.700 -0.035 0.000 1.936 96 V N 1.215 121.108 119.914 -0.036 0.000 2.539 96 V HA 0.100 4.221 4.120 0.002 0.000 0.300 96 V C 1.889 177.962 176.094 -0.035 0.000 1.019 96 V CA 1.607 63.890 62.300 -0.028 0.000 1.160 96 V CB -0.838 30.972 31.823 -0.022 0.000 0.901 96 V HN 0.722 nan 8.190 nan 0.000 0.481 97 G N 3.596 112.378 108.800 -0.030 0.000 2.168 97 G HA2 -0.149 3.812 3.960 0.002 0.000 0.263 97 G HA3 -0.149 3.812 3.960 0.002 0.000 0.263 97 G C 0.458 175.320 174.900 -0.062 0.000 0.977 97 G CA 0.204 45.279 45.100 -0.040 0.000 0.659 97 G HN 1.746 nan 8.290 nan 0.000 0.533 98 A N -0.444 122.343 122.820 -0.055 0.000 2.548 98 A HA 0.603 4.924 4.320 0.002 0.000 0.247 98 A C 2.022 179.540 177.584 -0.112 0.000 1.067 98 A CA 2.112 54.113 52.037 -0.060 0.000 0.757 98 A CB -0.130 18.856 19.000 -0.024 0.000 0.996 98 A HN 2.414 nan 8.150 nan 0.000 0.504 99 G N 1.159 109.847 108.800 -0.188 0.000 2.279 99 G HA2 -0.031 3.930 3.960 0.002 0.000 0.223 99 G HA3 -0.031 3.930 3.960 0.002 0.000 0.223 99 G C 1.304 175.958 174.900 -0.409 0.000 1.015 99 G CA 0.944 45.728 45.100 -0.526 0.000 0.621 99 G HN 1.907 nan 8.290 nan 0.000 0.506 100 A N -0.152 122.535 122.820 -0.221 0.000 1.929 100 A HA 0.482 4.803 4.320 0.002 0.000 0.216 100 A C 1.547 179.083 177.584 -0.080 0.000 1.176 100 A CA 2.669 54.627 52.037 -0.132 0.000 0.628 100 A CB -0.352 18.602 19.000 -0.077 0.000 0.816 100 A HN 2.004 nan 8.150 nan 0.000 0.444 101 T N -5.574 108.948 114.554 -0.055 0.000 2.916 101 T HA 0.521 4.872 4.350 0.002 0.000 0.305 101 T C -2.336 172.374 174.700 0.016 0.000 1.119 101 T CA -1.253 60.847 62.100 -0.001 0.000 1.008 101 T CB 2.255 71.153 68.868 0.050 0.000 1.129 101 T HN -0.058 nan 8.240 nan 0.000 0.480 102 P HA -0.097 nan 4.420 nan 0.000 0.216 102 P C 1.376 178.740 177.300 0.107 0.000 1.150 102 P CA 0.770 63.904 63.100 0.057 0.000 0.837 102 P CB -0.103 31.632 31.700 0.058 0.000 0.786 103 F N 1.731 121.666 119.950 -0.025 0.000 2.126 103 F HA -0.160 4.368 4.527 0.002 0.000 0.299 103 F C 2.410 178.196 175.800 -0.024 0.000 1.096 103 F CA 1.445 59.432 58.000 -0.022 0.000 1.255 103 F CB -0.667 38.320 39.000 -0.022 0.000 0.997 103 F HN -0.244 nan 8.300 nan 0.000 0.479 104 R N -0.875 119.572 120.500 -0.089 0.000 2.073 104 R HA -0.093 4.248 4.340 0.002 0.000 0.229 104 R C 2.150 178.358 176.300 -0.154 0.000 1.120 104 R CA 1.851 57.835 56.100 -0.194 0.000 0.967 104 R CB -0.870 29.374 30.300 -0.094 0.000 0.862 104 R HN 0.235 nan 8.270 nan 0.000 0.436 105 T N 0.961 115.465 114.554 -0.083 0.000 2.708 105 T HA -0.148 4.203 4.350 0.002 0.000 0.266 105 T C 1.542 176.203 174.700 -0.064 0.000 1.037 105 T CA 1.432 63.500 62.100 -0.054 0.000 1.146 105 T CB -0.139 68.718 68.868 -0.017 0.000 0.865 105 T HN 0.365 nan 8.240 nan 0.000 0.435 106 E N 0.951 121.115 120.200 -0.060 0.000 2.051 106 E HA -0.089 4.262 4.350 0.002 0.000 0.192 106 E C 2.638 179.172 176.600 -0.112 0.000 0.991 106 E CA 1.252 57.620 56.400 -0.054 0.000 0.799 106 E CB -0.155 29.547 29.700 0.002 0.000 0.748 106 E HN 0.310 nan 8.360 nan 0.000 0.449 107 S N 0.752 116.314 115.700 -0.231 0.000 2.368 107 S HA -0.189 4.282 4.470 0.002 0.000 0.225 107 S C 2.145 176.640 174.600 -0.175 0.000 1.030 107 S CA 1.020 59.050 58.200 -0.282 0.000 0.999 107 S CB -0.246 62.631 63.200 -0.538 0.000 0.844 107 S HN 0.398 nan 8.310 nan 0.000 0.459 108 A N 1.830 124.559 122.820 -0.151 0.000 1.908 108 A HA -0.147 4.174 4.320 0.002 0.000 0.218 108 A C 2.154 179.694 177.584 -0.074 0.000 1.181 108 A CA 1.472 53.449 52.037 -0.101 0.000 0.627 108 A CB -0.466 18.486 19.000 -0.080 0.000 0.818 108 A HN 0.440 nan 8.150 nan 0.000 0.445 109 R N -0.531 119.929 120.500 -0.067 0.000 2.092 109 R HA -0.079 4.262 4.340 0.002 0.000 0.231 109 R C 1.511 177.784 176.300 -0.045 0.000 1.119 109 R CA 1.254 57.325 56.100 -0.049 0.000 0.970 109 R CB -0.319 29.957 30.300 -0.041 0.000 0.864 109 R HN 0.460 nan 8.270 nan 0.000 0.440 110 D N 0.770 121.139 120.400 -0.053 0.000 2.144 110 D HA -0.123 4.518 4.640 0.002 0.000 0.199 110 D C 1.877 178.154 176.300 -0.039 0.000 0.984 110 D CA 1.094 55.070 54.000 -0.041 0.000 0.834 110 D CB -0.078 40.696 40.800 -0.043 0.000 0.955 110 D HN 0.219 nan 8.370 nan 0.000 0.465 111 I N 0.620 121.160 120.570 -0.051 0.000 2.202 111 I HA -0.210 3.961 4.170 0.002 0.000 0.242 111 I C 2.384 178.480 176.117 -0.035 0.000 1.091 111 I CA 0.694 61.967 61.300 -0.044 0.000 1.368 111 I CB -0.149 37.817 38.000 -0.056 0.000 1.058 111 I HN -0.060 nan 8.210 nan 0.000 0.410 112 I N 0.285 120.833 120.570 -0.037 0.000 2.264 112 I HA -0.299 3.872 4.170 0.002 0.000 0.248 112 I C 2.786 178.888 176.117 -0.025 0.000 1.111 112 I CA 1.238 62.520 61.300 -0.031 0.000 1.382 112 I CB -0.425 37.556 38.000 -0.033 0.000 1.060 112 I HN 0.215 nan 8.210 nan 0.000 0.418 113 R N 0.750 121.235 120.500 -0.024 0.000 2.115 113 R HA -0.120 4.221 4.340 0.002 0.000 0.226 113 R C 1.530 177.822 176.300 -0.014 0.000 1.100 113 R CA 1.166 57.255 56.100 -0.018 0.000 0.980 113 R CB 0.145 30.435 30.300 -0.017 0.000 0.875 113 R HN 0.316 nan 8.270 nan 0.000 0.445 114 E N -0.213 119.978 120.200 -0.015 0.000 2.476 114 E HA 0.112 4.463 4.350 0.002 0.000 0.199 114 E C -0.252 176.343 176.600 -0.009 0.000 1.021 114 E CA 0.142 56.536 56.400 -0.010 0.000 0.907 114 E CB 1.126 30.821 29.700 -0.008 0.000 0.974 114 E HN 0.012 nan 8.360 nan 0.000 0.489 115 V N 1.812 121.719 119.914 -0.013 0.000 2.577 115 V HA 0.312 4.433 4.120 0.002 0.000 0.303 115 V C 0.005 176.091 176.094 -0.012 0.000 1.042 115 V CA -0.884 61.410 62.300 -0.011 0.000 0.872 115 V CB 2.316 34.129 31.823 -0.015 0.000 0.998 115 V HN -0.046 nan 8.190 nan 0.000 0.423 116 R N 4.366 124.862 120.500 -0.008 0.000 2.351 116 R HA 0.463 4.804 4.340 0.002 0.000 0.318 116 R C -0.916 175.378 176.300 -0.010 0.000 1.055 116 R CA -0.160 55.935 56.100 -0.009 0.000 0.968 116 R CB 0.372 30.668 30.300 -0.006 0.000 0.974 116 R HN 0.536 nan 8.270 nan 0.000 0.439 117 L N 1.759 122.974 121.223 -0.013 0.000 2.322 117 L HA 0.330 4.671 4.340 0.002 0.000 0.279 117 L C 1.194 178.057 176.870 -0.012 0.000 1.036 117 L CA -0.308 54.524 54.840 -0.014 0.000 0.807 117 L CB 1.709 43.757 42.059 -0.019 0.000 1.226 117 L HN 0.696 nan 8.230 nan 0.000 0.433 118 A N 2.401 125.214 122.820 -0.010 0.000 1.975 118 A HA 0.573 4.894 4.320 0.002 0.000 0.215 118 A C 0.786 178.364 177.584 -0.011 0.000 1.170 118 A CA 1.090 53.122 52.037 -0.009 0.000 0.656 118 A CB 0.035 19.034 19.000 -0.003 0.000 0.821 118 A HN 0.783 nan 8.150 nan 0.000 0.449 119 A N -1.351 121.462 122.820 -0.013 0.000 2.597 119 A HA 0.647 4.968 4.320 0.002 0.000 0.292 119 A C -1.427 176.146 177.584 -0.020 0.000 1.057 119 A CA -0.461 51.567 52.037 -0.015 0.000 0.674 119 A CB 0.527 19.518 19.000 -0.015 0.000 1.278 119 A HN 0.260 nan 8.150 nan 0.000 0.416 120 I N 1.181 121.738 120.570 -0.020 0.000 2.466 120 I HA 0.541 4.712 4.170 0.002 0.000 0.289 120 I C -0.284 175.818 176.117 -0.024 0.000 1.026 120 I CA -0.765 60.521 61.300 -0.023 0.000 1.078 120 I CB 1.900 39.887 38.000 -0.022 0.000 1.249 120 I HN 0.538 nan 8.210 nan 0.000 0.429 121 R N 4.264 124.747 120.500 -0.029 0.000 2.409 121 R HA 0.821 5.162 4.340 0.002 0.000 0.313 121 R C -0.780 175.505 176.300 -0.025 0.000 0.953 121 R CA -0.478 55.603 56.100 -0.032 0.000 0.849 121 R CB 1.693 31.964 30.300 -0.047 0.000 1.171 121 R HN 0.943 nan 8.270 nan 0.000 0.458 122 G N 2.270 111.060 108.800 -0.017 0.000 2.606 122 G HA2 0.189 4.150 3.960 0.002 0.000 0.300 122 G HA3 0.189 4.150 3.960 0.002 0.000 0.300 122 G C -1.263 173.637 174.900 -0.001 0.000 1.360 122 G CA -0.805 44.290 45.100 -0.009 0.000 0.783 122 G HN 0.605 nan 8.290 nan 0.000 0.484 123 N N -0.702 118.002 118.700 0.007 0.000 2.434 123 N HA 0.555 5.296 4.740 0.002 0.000 0.266 123 N C 1.459 176.978 175.510 0.016 0.000 1.223 123 N CA 0.320 53.377 53.050 0.012 0.000 0.972 123 N CB 1.235 39.733 38.487 0.017 0.000 1.207 123 N HN 0.791 nan 8.380 nan 0.000 0.525 124 A N 0.343 123.172 122.820 0.015 0.000 1.892 124 A HA -0.148 4.173 4.320 0.002 0.000 0.218 124 A C 2.182 179.779 177.584 0.023 0.000 1.188 124 A CA 2.653 54.698 52.037 0.013 0.000 0.631 124 A CB -1.714 17.292 19.000 0.010 0.000 0.822 124 A HN 0.906 nan 8.150 nan 0.000 0.447 125 A N -0.356 122.492 122.820 0.047 0.000 1.902 125 A HA -0.195 4.126 4.320 0.002 0.000 0.217 125 A C 1.914 179.593 177.584 0.158 0.000 1.181 125 A CA 1.751 53.852 52.037 0.107 0.000 0.623 125 A CB -0.607 18.472 19.000 0.132 0.000 0.818 125 A HN 0.674 nan 8.150 nan 0.000 0.443 126 E N -0.337 119.917 120.200 0.091 0.000 2.077 126 E HA -0.154 4.197 4.350 0.002 0.000 0.193 126 E C 1.859 178.492 176.600 0.055 0.000 0.989 126 E CA 1.119 57.562 56.400 0.070 0.000 0.800 126 E CB -0.233 29.481 29.700 0.024 0.000 0.746 126 E HN 0.533 nan 8.360 nan 0.000 0.452 127 I N 1.170 121.756 120.570 0.026 0.000 2.252 127 I HA -0.192 3.979 4.170 0.002 0.000 0.245 127 I C 2.483 178.594 176.117 -0.010 0.000 1.102 127 I CA 1.049 62.350 61.300 0.003 0.000 1.385 127 I CB -1.365 36.632 38.000 -0.006 0.000 1.064 127 I HN 0.029 nan 8.210 nan 0.000 0.414 128 A N 0.083 122.890 122.820 -0.022 0.000 1.902 128 A HA -0.217 4.104 4.320 0.002 0.000 0.217 128 A C 2.224 179.726 177.584 -0.136 0.000 1.181 128 A CA 1.397 53.378 52.037 -0.093 0.000 0.623 128 A CB -0.907 18.013 19.000 -0.133 0.000 0.818 128 A HN 0.422 nan 8.150 nan 0.000 0.443 129 H N -0.654 118.395 119.070 -0.036 0.000 2.428 129 H HA -0.058 4.499 4.556 0.002 0.000 0.296 129 H C 2.255 177.554 175.328 -0.048 0.000 1.062 129 H CA 1.798 57.823 56.048 -0.039 0.000 1.350 129 H CB -0.254 29.490 29.762 -0.030 0.000 1.403 129 H HN 0.468 nan 8.280 nan 0.000 0.533 130 T N 0.472 115.064 114.554 0.064 0.000 2.701 130 T HA -0.074 4.277 4.350 0.002 0.000 0.263 130 T C 2.286 176.970 174.700 -0.026 0.000 1.040 130 T CA 1.323 63.428 62.100 0.010 0.000 1.147 130 T CB -0.288 68.577 68.868 -0.004 0.000 0.865 130 T HN 0.094 nan 8.240 nan 0.000 0.426 131 V N 0.894 120.782 119.914 -0.044 0.000 2.951 131 V HA 0.159 4.280 4.120 0.002 0.000 0.255 131 V C 1.986 178.016 176.094 -0.107 0.000 1.088 131 V CA 0.899 63.158 62.300 -0.069 0.000 1.109 131 V CB -0.852 30.931 31.823 -0.066 0.000 0.724 131 V HN 0.508 nan 8.190 nan 0.000 0.471 132 G N 1.081 109.811 108.800 -0.116 0.000 3.003 132 G HA2 0.224 4.185 3.960 0.002 0.000 0.266 132 G HA3 0.224 4.185 3.960 0.002 0.000 0.266 132 G C 1.228 176.031 174.900 -0.162 0.000 0.755 132 G CA 0.507 45.509 45.100 -0.163 0.000 2.061 132 G HN 0.438 nan 8.290 nan 0.000 0.599 133 V N -0.101 119.706 119.914 -0.179 0.000 2.688 133 V HA 0.040 4.161 4.120 0.002 0.000 0.256 133 V C 1.272 177.246 176.094 -0.200 0.000 1.084 133 V CA 1.573 63.779 62.300 -0.157 0.000 1.103 133 V CB -1.458 30.275 31.823 -0.149 0.000 0.688 133 V HN 0.607 nan 8.190 nan 0.000 0.480 134 T N -2.003 112.348 114.554 -0.339 0.000 2.883 134 T HA 0.497 4.848 4.350 0.002 0.000 0.296 134 T C 0.086 174.563 174.700 -0.373 0.000 1.117 134 T CA 0.077 61.937 62.100 -0.401 0.000 1.006 134 T CB 1.933 70.300 68.868 -0.836 0.000 1.191 134 T HN 0.374 nan 8.240 nan 0.000 0.508 135 D N -0.345 119.932 120.400 -0.205 0.000 2.363 135 D HA -0.021 4.620 4.640 0.002 0.000 0.220 135 D C 1.394 177.674 176.300 -0.032 0.000 0.994 135 D CA 0.238 54.181 54.000 -0.095 0.000 0.890 135 D CB -0.150 40.652 40.800 0.003 0.000 0.906 135 D HN 0.786 nan 8.370 nan 0.000 0.530 136 W N 0.013 121.302 121.300 -0.019 0.000 3.013 136 W HA 0.310 4.970 4.660 0.001 0.000 0.280 136 W C 1.225 177.733 176.519 -0.018 0.000 1.249 136 W CA -0.613 56.722 57.345 -0.017 0.000 1.577 136 W CB -0.621 28.832 29.460 -0.012 0.000 1.057 136 W HN -0.115 nan 8.180 nan 0.000 0.613 137 L N 2.394 123.241 121.223 -0.625 0.000 1.991 137 L HA -0.136 4.205 4.340 0.002 0.000 0.221 137 L C 0.834 177.634 176.870 -0.116 0.000 1.079 137 L CA 1.959 56.489 54.840 -0.517 0.000 0.778 137 L CB -0.987 40.722 42.059 -0.582 0.000 0.893 137 L HN -0.202 nan 8.230 nan 0.000 0.437 138 I N 1.992 122.499 120.570 -0.105 0.000 2.347 138 I HA 0.056 4.227 4.170 0.002 0.000 0.294 138 I C 0.697 176.824 176.117 0.016 0.000 1.090 138 I CA 0.079 61.354 61.300 -0.040 0.000 1.314 138 I CB 0.209 38.172 38.000 -0.062 0.000 1.423 138 I HN 0.182 nan 8.210 nan 0.000 0.503 139 K N 4.798 125.225 120.400 0.045 0.000 2.298 139 K HA 0.573 4.894 4.320 0.002 0.000 0.280 139 K C 0.165 176.785 176.600 0.033 0.000 1.032 139 K CA -0.128 56.196 56.287 0.062 0.000 0.958 139 K CB 0.978 33.521 32.500 0.072 0.000 0.978 139 K HN 0.908 nan 8.250 nan 0.000 0.472 140 G N 0.927 109.746 108.800 0.033 0.000 2.320 140 G HA2 0.170 4.131 3.960 0.002 0.000 0.296 140 G HA3 0.170 4.131 3.960 0.002 0.000 0.296 140 G C -1.738 173.173 174.900 0.019 0.000 1.306 140 G CA -0.886 44.226 45.100 0.020 0.000 0.836 140 G HN 0.404 nan 8.290 nan 0.000 0.517 141 V N 1.172 121.094 119.914 0.013 0.000 2.385 141 V HA 0.331 4.452 4.120 0.002 0.000 0.269 141 V C -0.519 175.581 176.094 0.009 0.000 1.043 141 V CA -0.455 61.852 62.300 0.012 0.000 0.906 141 V CB 1.099 32.928 31.823 0.010 0.000 0.995 141 V HN 0.590 nan 8.190 nan 0.000 0.467 142 D N 4.539 124.945 120.400 0.011 0.000 2.325 142 D HA 0.633 5.274 4.640 0.002 0.000 0.251 142 D C 0.254 176.558 176.300 0.007 0.000 1.196 142 D CA 0.546 54.551 54.000 0.008 0.000 0.866 142 D CB 1.284 42.091 40.800 0.011 0.000 1.101 142 D HN 0.857 nan 8.370 nan 0.000 0.476 143 A N 1.536 124.359 122.820 0.005 0.000 2.515 143 A HA 0.795 5.116 4.320 0.002 0.000 0.299 143 A C 0.003 177.590 177.584 0.005 0.000 1.179 143 A CA -0.651 51.389 52.037 0.006 0.000 0.656 143 A CB 0.453 19.456 19.000 0.006 0.000 1.306 143 A HN 0.485 nan 8.150 nan 0.000 0.459 144 G N 0.268 109.071 108.800 0.006 0.000 2.313 144 G HA2 0.473 4.434 3.960 0.002 0.000 0.250 144 G HA3 0.473 4.434 3.960 0.002 0.000 0.250 144 G C 0.122 175.026 174.900 0.006 0.000 1.281 144 G CA 1.199 46.303 45.100 0.006 0.000 0.917 144 G HN 0.977 nan 8.290 nan 0.000 0.501 145 E N -0.166 120.038 120.200 0.007 0.000 6.260 145 E HA -0.112 4.239 4.350 0.002 0.000 0.174 145 E C 0.405 177.008 176.600 0.006 0.000 1.475 145 E CA 1.041 57.445 56.400 0.007 0.000 2.515 145 E CB -1.001 28.703 29.700 0.007 0.000 1.897 145 E HN 1.225 nan 8.360 nan 0.000 0.457 146 G N -1.734 107.070 108.800 0.007 0.000 2.698 146 G HA2 0.608 4.569 3.960 0.002 0.000 0.293 146 G HA3 0.608 4.569 3.960 0.002 0.000 0.293 146 G C -0.104 174.801 174.900 0.010 0.000 1.437 146 G CA 0.316 45.420 45.100 0.006 0.000 0.852 146 G HN 0.744 nan 8.290 nan 0.000 0.499 147 G N -0.529 108.277 108.800 0.011 0.000 3.962 147 G HA2 0.401 4.362 3.960 0.002 0.000 0.147 147 G HA3 0.401 4.362 3.960 0.002 0.000 0.147 147 G C 1.371 176.282 174.900 0.019 0.000 1.294 147 G CA 1.020 46.130 45.100 0.017 0.000 1.011 147 G HN 1.543 nan 8.290 nan 0.000 0.432 148 G N 0.758 109.569 108.800 0.017 0.000 2.509 148 G HA2 0.041 4.002 3.960 0.002 0.000 0.218 148 G HA3 0.041 4.002 3.960 0.002 0.000 0.218 148 G C 1.052 175.960 174.900 0.013 0.000 1.124 148 G CA 1.555 46.665 45.100 0.018 0.000 0.776 148 G HN 0.350 nan 8.290 nan 0.000 0.547 149 D N 0.415 120.821 120.400 0.010 0.000 2.277 149 D HA -0.016 4.625 4.640 0.002 0.000 0.208 149 D C 2.406 178.709 176.300 0.005 0.000 0.962 149 D CA -0.004 54.000 54.000 0.006 0.000 0.865 149 D CB 0.120 40.922 40.800 0.003 0.000 0.939 149 D HN 0.212 nan 8.370 nan 0.000 0.510 150 I N 0.703 121.278 120.570 0.009 0.000 2.252 150 I HA -0.172 3.999 4.170 0.002 0.000 0.245 150 I C 2.374 178.498 176.117 0.011 0.000 1.102 150 I CA 0.782 62.087 61.300 0.008 0.000 1.385 150 I CB -0.773 37.234 38.000 0.012 0.000 1.064 150 I HN 0.062 nan 8.210 nan 0.000 0.414 151 I N 0.359 120.939 120.570 0.017 0.000 2.179 151 I HA -0.303 3.868 4.170 0.002 0.000 0.242 151 I C 2.802 178.927 176.117 0.013 0.000 1.088 151 I CA 1.313 62.624 61.300 0.020 0.000 1.357 151 I CB -0.390 37.623 38.000 0.022 0.000 1.051 151 I HN 0.180 nan 8.210 nan 0.000 0.409 152 R N 0.232 120.737 120.500 0.009 0.000 2.092 152 R HA -0.179 4.162 4.340 0.002 0.000 0.231 152 R C 2.263 178.563 176.300 0.001 0.000 1.119 152 R CA 1.163 57.266 56.100 0.005 0.000 0.970 152 R CB -0.266 30.037 30.300 0.005 0.000 0.864 152 R HN 0.221 nan 8.270 nan 0.000 0.440 153 L N 0.450 121.672 121.223 -0.001 0.000 2.017 153 L HA -0.091 4.250 4.340 0.002 0.000 0.208 153 L C 2.141 179.007 176.870 -0.007 0.000 1.073 153 L CA 2.123 56.958 54.840 -0.009 0.000 0.745 153 L CB -0.720 41.332 42.059 -0.012 0.000 0.894 153 L HN 0.116 nan 8.230 nan 0.000 0.432 154 A N -0.897 121.924 122.820 0.002 0.000 1.865 154 A HA -0.280 4.041 4.320 0.002 0.000 0.217 154 A C 2.176 179.766 177.584 0.009 0.000 1.191 154 A CA 1.984 54.026 52.037 0.009 0.000 0.623 154 A CB -0.731 18.282 19.000 0.021 0.000 0.826 154 A HN 0.676 nan 8.150 nan 0.000 0.444 155 Q N -0.664 119.142 119.800 0.009 0.000 2.045 155 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 155 Q C 2.396 178.393 176.000 -0.004 0.000 0.991 155 Q CA 2.030 57.835 55.803 0.004 0.000 0.851 155 Q CB -0.307 28.431 28.738 0.000 0.000 0.911 155 Q HN 0.789 nan 8.270 nan 0.000 0.418 156 Q N -0.009 119.787 119.800 -0.006 0.000 2.084 156 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 156 Q C 2.151 178.140 176.000 -0.018 0.000 0.978 156 Q CA 1.276 57.072 55.803 -0.011 0.000 0.844 156 Q CB -0.243 28.488 28.738 -0.012 0.000 0.898 156 Q HN 0.388 nan 8.270 nan 0.000 0.426 157 A N 1.260 124.068 122.820 -0.019 0.000 1.902 157 A HA -0.115 4.206 4.320 0.002 0.000 0.217 157 A C 2.336 179.910 177.584 -0.017 0.000 1.181 157 A CA 1.582 53.605 52.037 -0.023 0.000 0.623 157 A CB -0.813 18.174 19.000 -0.022 0.000 0.818 157 A HN 0.396 nan 8.150 nan 0.000 0.443 158 A N -0.628 122.187 122.820 -0.009 0.000 1.933 158 A HA -0.216 4.105 4.320 0.002 0.000 0.218 158 A C 2.124 179.702 177.584 -0.010 0.000 1.175 158 A CA 1.661 53.695 52.037 -0.005 0.000 0.628 158 A CB -0.541 18.463 19.000 0.007 0.000 0.814 158 A HN 0.674 nan 8.150 nan 0.000 0.444 159 Q N -0.999 118.793 119.800 -0.012 0.000 2.123 159 Q HA -0.082 4.259 4.340 0.002 0.000 0.199 159 Q C 2.035 178.026 176.000 -0.016 0.000 0.966 159 Q CA 1.062 56.856 55.803 -0.015 0.000 0.845 159 Q CB -0.126 28.603 28.738 -0.015 0.000 0.907 159 Q HN 0.425 nan 8.270 nan 0.000 0.439 160 K N 0.978 121.367 120.400 -0.019 0.000 2.167 160 K HA -0.015 4.306 4.320 0.002 0.000 0.203 160 K C 1.654 178.239 176.600 -0.024 0.000 1.052 160 K CA 0.780 57.053 56.287 -0.024 0.000 0.956 160 K CB 0.201 32.679 32.500 -0.036 0.000 0.735 160 K HN 0.227 nan 8.250 nan 0.000 0.451 161 L N -0.034 121.175 121.223 -0.022 0.000 2.590 161 L HA 0.071 4.412 4.340 0.002 0.000 0.227 161 L C 0.179 177.039 176.870 -0.017 0.000 1.099 161 L CA -0.111 54.716 54.840 -0.021 0.000 0.872 161 L CB -0.203 41.842 42.059 -0.023 0.000 1.088 161 L HN 0.187 nan 8.230 nan 0.000 0.479 162 N N 0.814 119.505 118.700 -0.015 0.000 2.727 162 N HA -0.189 4.552 4.740 0.002 0.000 0.251 162 N C -0.271 175.232 175.510 -0.011 0.000 1.040 162 N CA 1.075 54.117 53.050 -0.013 0.000 0.712 162 N CB -0.684 37.795 38.487 -0.012 0.000 0.912 162 N HN 0.437 nan 8.380 nan 0.000 0.545 163 T N -2.092 112.456 114.554 -0.009 0.000 2.665 163 T HA 0.566 4.917 4.350 0.002 0.000 0.303 163 T C -1.167 173.531 174.700 -0.003 0.000 1.334 163 T CA -0.084 62.011 62.100 -0.009 0.000 1.011 163 T CB 0.859 69.720 68.868 -0.012 0.000 1.573 163 T HN 0.010 nan 8.240 nan 0.000 0.492 164 V N 3.059 122.971 119.914 -0.003 0.000 2.498 164 V HA 0.471 4.592 4.120 0.002 0.000 0.279 164 V C -0.193 175.901 176.094 0.001 0.000 1.048 164 V CA -0.584 61.718 62.300 0.004 0.000 0.967 164 V CB 1.034 32.856 31.823 -0.002 0.000 0.988 164 V HN 0.561 nan 8.190 nan 0.000 0.473 165 I N 4.309 124.884 120.570 0.010 0.000 2.382 165 I HA 0.560 4.731 4.170 0.002 0.000 0.286 165 I C 0.274 176.395 176.117 0.007 0.000 1.002 165 I CA -0.418 60.885 61.300 0.004 0.000 1.135 165 I CB 1.393 39.396 38.000 0.004 0.000 1.288 165 I HN 0.679 nan 8.210 nan 0.000 0.448 166 A N 8.383 131.200 122.820 -0.006 0.000 2.277 166 A HA 0.758 5.079 4.320 0.002 0.000 0.318 166 A C -0.393 177.184 177.584 -0.012 0.000 1.339 166 A CA -0.433 51.598 52.037 -0.011 0.000 0.875 166 A CB 0.384 19.367 19.000 -0.028 0.000 1.158 166 A HN 0.629 nan 8.150 nan 0.000 0.514 167 I N 3.251 123.818 120.570 -0.005 0.000 2.330 167 I HA 0.330 4.501 4.170 0.002 0.000 0.289 167 I C 0.379 176.492 176.117 -0.006 0.000 1.001 167 I CA -0.311 60.987 61.300 -0.004 0.000 1.193 167 I CB 1.980 39.981 38.000 0.001 0.000 1.345 167 I HN 0.679 nan 8.210 nan 0.000 0.461 168 T N 2.134 116.686 114.554 -0.004 0.000 2.859 168 T HA 0.883 5.234 4.350 0.002 0.000 0.281 168 T C 0.039 174.745 174.700 0.010 0.000 1.005 168 T CA -0.678 61.423 62.100 0.001 0.000 1.025 168 T CB 2.246 71.118 68.868 0.006 0.000 0.977 168 T HN 0.854 nan 8.240 nan 0.000 0.458 169 G N 1.435 110.241 108.800 0.010 0.000 2.578 169 G HA2 0.378 4.339 3.960 0.002 0.000 0.302 169 G HA3 0.378 4.339 3.960 0.002 0.000 0.302 169 G C 0.337 175.244 174.900 0.012 0.000 1.243 169 G CA -0.125 44.983 45.100 0.013 0.000 0.843 169 G HN 0.720 nan 8.290 nan 0.000 0.486 170 E N -1.284 118.923 120.200 0.010 0.000 2.171 170 E HA -0.043 4.308 4.350 0.002 0.000 0.197 170 E C 0.350 176.965 176.600 0.025 0.000 0.997 170 E CA 1.393 57.800 56.400 0.011 0.000 0.810 170 E CB -0.000 29.705 29.700 0.008 0.000 0.738 170 E HN 0.192 nan 8.360 nan 0.000 0.467 171 V N 2.329 122.254 119.914 0.018 0.000 2.577 171 V HA 0.169 4.290 4.120 0.002 0.000 0.303 171 V C -1.018 175.047 176.094 -0.049 0.000 1.042 171 V CA -0.978 61.318 62.300 -0.007 0.000 0.872 171 V CB 1.884 33.742 31.823 0.058 0.000 0.998 171 V HN 0.140 nan 8.190 nan 0.000 0.423 172 D N 3.316 123.649 120.400 -0.112 0.000 2.225 172 D HA 0.558 5.199 4.640 0.002 0.000 0.249 172 D C -0.638 175.619 176.300 -0.071 0.000 1.052 172 D CA -0.111 53.844 54.000 -0.075 0.000 0.909 172 D CB 2.574 43.333 40.800 -0.068 0.000 1.186 172 D HN 0.239 nan 8.370 nan 0.000 0.431 173 V N 2.796 122.697 119.914 -0.021 0.000 2.525 173 V HA 0.405 4.526 4.120 0.002 0.000 0.299 173 V C -0.052 176.061 176.094 0.032 0.000 1.034 173 V CA -0.703 61.606 62.300 0.014 0.000 0.863 173 V CB 1.641 33.476 31.823 0.021 0.000 0.999 173 V HN 0.368 nan 8.190 nan 0.000 0.423 174 I N 3.737 124.350 120.570 0.072 0.000 2.465 174 I HA 0.929 5.100 4.170 0.002 0.000 0.291 174 I C 0.048 176.248 176.117 0.138 0.000 1.014 174 I CA -0.616 60.729 61.300 0.075 0.000 1.093 174 I CB 2.052 40.080 38.000 0.046 0.000 1.267 174 I HN 0.708 nan 8.210 nan 0.000 0.431 175 A N 4.236 127.119 122.820 0.105 0.000 2.594 175 A HA 0.768 5.089 4.320 0.002 0.000 0.295 175 A C -1.593 176.047 177.584 0.094 0.000 1.071 175 A CA -0.558 51.557 52.037 0.130 0.000 0.685 175 A CB 1.966 21.021 19.000 0.092 0.000 1.285 175 A HN 0.750 nan 8.150 nan 0.000 0.405 176 D N -0.662 119.805 120.400 0.112 0.000 2.723 176 D HA 0.409 5.050 4.640 0.002 0.000 0.247 176 D C 0.646 176.966 176.300 0.033 0.000 1.134 176 D CA 0.292 54.332 54.000 0.068 0.000 1.099 176 D CB -0.078 40.773 40.800 0.084 0.000 1.287 176 D HN 0.172 nan 8.370 nan 0.000 0.634 177 T N -1.145 113.412 114.554 0.005 0.000 3.051 177 T HA 0.002 4.353 4.350 0.002 0.000 0.269 177 T C 1.211 175.859 174.700 -0.088 0.000 1.127 177 T CA 1.766 63.847 62.100 -0.031 0.000 1.107 177 T CB -0.259 68.591 68.868 -0.030 0.000 0.898 177 T HN 0.528 nan 8.240 nan 0.000 0.517 178 S N -0.811 114.799 115.700 -0.150 0.000 2.744 178 S HA 0.204 4.675 4.470 0.002 0.000 0.265 178 S C 0.124 174.349 174.600 -0.625 0.000 1.065 178 S CA -0.694 57.270 58.200 -0.393 0.000 1.191 178 S CB 0.520 63.402 63.200 -0.531 0.000 1.150 178 S HN 0.445 nan 8.310 nan 0.000 0.646 179 H N 0.263 119.349 119.070 0.026 0.000 2.895 179 H HA 0.753 5.310 4.556 0.002 0.000 0.373 179 H C -1.501 173.895 175.328 0.114 0.000 1.174 179 H CA -0.691 55.394 56.048 0.063 0.000 1.144 179 H CB 2.169 32.059 29.762 0.214 0.000 1.793 179 H HN 0.069 nan 8.280 nan 0.000 0.551 180 V N 2.423 122.432 119.914 0.158 0.000 2.686 180 V HA 0.312 4.433 4.120 0.002 0.000 0.306 180 V C -1.329 174.776 176.094 0.018 0.000 1.065 180 V CA -0.794 61.584 62.300 0.132 0.000 0.894 180 V CB 1.677 33.528 31.823 0.046 0.000 1.004 180 V HN 0.589 nan 8.190 nan 0.000 0.424 181 Y N 1.310 121.661 120.300 0.085 0.000 2.545 181 Y HA 0.736 5.287 4.550 0.002 0.000 0.348 181 Y C 0.455 176.370 175.900 0.025 0.000 1.002 181 Y CA -0.823 57.317 58.100 0.067 0.000 1.039 181 Y CB 2.560 41.059 38.460 0.065 0.000 1.271 181 Y HN 0.708 nan 8.280 nan 0.000 0.467 182 T N 1.100 115.755 114.554 0.169 0.000 2.863 182 T HA 0.841 5.192 4.350 0.002 0.000 0.285 182 T C -1.063 173.558 174.700 -0.131 0.000 1.009 182 T CA -0.794 61.311 62.100 0.008 0.000 0.989 182 T CB 0.861 69.762 68.868 0.056 0.000 1.004 182 T HN 0.506 nan 8.240 nan 0.000 0.455 183 L N 2.840 123.853 121.223 -0.351 0.000 2.333 183 L HA 0.550 4.891 4.340 0.002 0.000 0.269 183 L C 0.033 176.505 176.870 -0.663 0.000 1.010 183 L CA -1.158 53.488 54.840 -0.324 0.000 0.818 183 L CB 1.826 43.815 42.059 -0.115 0.000 1.306 183 L HN 0.800 nan 8.230 nan 0.000 0.430 184 H N 1.557 120.663 119.070 0.060 0.000 2.616 184 H HA 0.381 4.938 4.556 0.002 0.000 0.229 184 H C -1.161 174.199 175.328 0.053 0.000 1.418 184 H CA -0.350 55.728 56.048 0.051 0.000 1.248 184 H CB 0.630 30.421 29.762 0.048 0.000 1.822 184 H HN 0.637 nan 8.280 nan 0.000 0.522 185 N N -0.229 118.529 118.700 0.097 0.000 2.509 185 N HA 0.629 5.370 4.740 0.002 0.000 0.280 185 N C 0.308 175.865 175.510 0.079 0.000 1.306 185 N CA 0.061 53.166 53.050 0.092 0.000 0.782 185 N CB 2.743 41.287 38.487 0.095 0.000 1.493 185 N HN 0.462 nan 8.380 nan 0.000 0.498 186 G N -0.512 108.335 108.800 0.079 0.000 2.352 186 G HA2 0.044 4.005 3.960 0.002 0.000 0.324 186 G HA3 0.044 4.005 3.960 0.002 0.000 0.324 186 G C -1.990 172.993 174.900 0.139 0.000 1.249 186 G CA -0.732 44.431 45.100 0.105 0.000 1.053 186 G HN 0.774 nan 8.290 nan 0.000 0.492 187 H N -0.368 118.713 119.070 0.017 0.000 3.068 187 H HA 0.406 4.963 4.556 0.002 0.000 0.342 187 H C 0.728 176.001 175.328 -0.092 0.000 1.284 187 H CA -0.471 55.545 56.048 -0.053 0.000 1.181 187 H CB 1.940 31.646 29.762 -0.094 0.000 1.898 187 H HN 0.432 nan 8.280 nan 0.000 0.540 188 K N 2.242 122.435 120.400 -0.345 0.000 2.280 188 K HA 0.059 4.380 4.320 0.002 0.000 0.202 188 K C 1.993 178.559 176.600 -0.057 0.000 1.047 188 K CA 0.597 56.784 56.287 -0.166 0.000 0.942 188 K CB -0.135 32.222 32.500 -0.238 0.000 0.739 188 K HN 0.487 nan 8.250 nan 0.000 0.457 189 L N 0.079 121.319 121.223 0.028 0.000 2.353 189 L HA -0.145 4.196 4.340 0.002 0.000 0.220 189 L C 1.620 178.337 176.870 -0.255 0.000 1.133 189 L CA 0.657 55.275 54.840 -0.370 0.000 0.798 189 L CB -0.231 41.086 42.059 -1.237 0.000 0.922 189 L HN 0.208 nan 8.230 nan 0.000 0.445 190 L N -0.550 120.656 121.223 -0.027 0.000 2.265 190 L HA -0.168 4.173 4.340 0.002 0.000 0.215 190 L C 2.502 179.446 176.870 0.124 0.000 1.117 190 L CA 1.556 56.520 54.840 0.207 0.000 0.782 190 L CB -0.723 41.491 42.059 0.258 0.000 0.914 190 L HN 0.436 nan 8.230 nan 0.000 0.441 191 T N -4.407 110.175 114.554 0.047 0.000 3.160 191 T HA -0.024 4.327 4.350 0.002 0.000 0.257 191 T C 1.413 176.123 174.700 0.016 0.000 1.147 191 T CA 0.335 62.453 62.100 0.031 0.000 1.064 191 T CB -0.017 68.855 68.868 0.006 0.000 0.949 191 T HN 0.067 nan 8.240 nan 0.000 0.526 192 K N 1.038 121.444 120.400 0.011 0.000 2.373 192 K HA 0.377 4.698 4.320 0.002 0.000 0.202 192 K C -0.356 176.251 176.600 0.011 0.000 1.025 192 K CA -0.062 56.225 56.287 -0.000 0.000 1.115 192 K CB 1.134 33.619 32.500 -0.025 0.000 0.858 192 K HN 0.315 nan 8.250 nan 0.000 0.525 193 V N 1.291 121.222 119.914 0.029 0.000 2.444 193 V HA 0.171 4.292 4.120 0.002 0.000 0.294 193 V C 0.178 176.221 176.094 -0.085 0.000 1.022 193 V CA -0.955 61.315 62.300 -0.049 0.000 0.850 193 V CB 1.798 33.607 31.823 -0.023 0.000 0.992 193 V HN 0.054 nan 8.190 nan 0.000 0.426 194 T N 3.572 118.043 114.554 -0.139 0.000 2.916 194 T HA 0.439 4.790 4.350 0.002 0.000 0.303 194 T C 1.281 175.929 174.700 -0.085 0.000 1.025 194 T CA 1.448 63.498 62.100 -0.084 0.000 1.142 194 T CB 0.363 69.187 68.868 -0.072 0.000 0.947 194 T HN 1.737 nan 8.240 nan 0.000 0.544 195 G N 2.910 111.744 108.800 0.057 0.000 2.179 195 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 195 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 195 G C 1.224 176.331 174.900 0.344 0.000 0.977 195 G CA 0.579 45.800 45.100 0.202 0.000 0.641 195 G HN 1.261 nan 8.290 nan 0.000 0.533 196 A N 0.152 123.144 122.820 0.286 0.000 1.908 196 A HA 0.244 4.565 4.320 0.002 0.000 0.218 196 A C 2.737 180.494 177.584 0.288 0.000 1.181 196 A CA 2.483 54.771 52.037 0.418 0.000 0.627 196 A CB -0.913 18.278 19.000 0.319 0.000 0.818 196 A HN 1.618 nan 8.150 nan 0.000 0.445 197 G N -1.341 107.557 108.800 0.162 0.000 2.408 197 G HA2 -0.138 3.823 3.960 0.002 0.000 0.215 197 G HA3 -0.138 3.823 3.960 0.002 0.000 0.215 197 G C 1.537 176.450 174.900 0.022 0.000 1.156 197 G CA 1.140 46.280 45.100 0.067 0.000 0.793 197 G HN 0.535 nan 8.290 nan 0.000 0.535 198 C N 0.163 119.502 119.300 0.065 0.000 2.429 198 C HA 0.015 4.476 4.460 0.002 0.000 0.277 198 C C 2.677 177.678 174.990 0.018 0.000 1.262 198 C CA 0.690 59.735 59.018 0.045 0.000 1.733 198 C CB -0.938 26.849 27.740 0.079 0.000 2.010 198 C HN 0.439 nan 8.230 nan 0.000 0.483 199 L N 0.983 122.237 121.223 0.052 0.000 2.027 199 L HA -0.039 4.302 4.340 0.002 0.000 0.206 199 L C 2.277 179.022 176.870 -0.209 0.000 1.074 199 L CA 1.671 56.485 54.840 -0.043 0.000 0.745 199 L CB -1.058 40.983 42.059 -0.030 0.000 0.898 199 L HN 0.266 nan 8.230 nan 0.000 0.433 200 L N -0.567 120.427 121.223 -0.383 0.000 2.043 200 L HA -0.214 4.127 4.340 0.002 0.000 0.212 200 L C 2.292 178.969 176.870 -0.321 0.000 1.075 200 L CA 2.586 57.025 54.840 -0.669 0.000 0.752 200 L CB -1.326 40.358 42.059 -0.626 0.000 0.891 200 L HN 0.385 nan 8.230 nan 0.000 0.432 201 T N -0.909 113.539 114.554 -0.178 0.000 2.746 201 T HA -0.139 4.212 4.350 0.002 0.000 0.267 201 T C 1.921 176.575 174.700 -0.077 0.000 1.039 201 T CA 1.599 63.636 62.100 -0.105 0.000 1.142 201 T CB -0.318 68.514 68.868 -0.061 0.000 0.866 201 T HN 0.458 nan 8.240 nan 0.000 0.444 202 S N 0.895 116.553 115.700 -0.069 0.000 2.402 202 S HA -0.048 4.423 4.470 0.002 0.000 0.229 202 S C 2.295 176.889 174.600 -0.011 0.000 1.021 202 S CA 0.594 58.776 58.200 -0.029 0.000 0.974 202 S CB -0.400 62.787 63.200 -0.021 0.000 0.800 202 S HN 0.283 nan 8.310 nan 0.000 0.484 203 V N 1.476 121.358 119.914 -0.053 0.000 2.427 203 V HA -0.107 4.014 4.120 0.002 0.000 0.248 203 V C 2.301 178.448 176.094 0.088 0.000 1.051 203 V CA 1.163 63.481 62.300 0.030 0.000 1.048 203 V CB -0.698 31.081 31.823 -0.073 0.000 0.666 203 V HN 0.332 nan 8.190 nan 0.000 0.456 204 V N 1.075 120.965 119.914 -0.040 0.000 2.332 204 V HA -0.227 3.894 4.120 0.002 0.000 0.248 204 V C 2.612 178.753 176.094 0.078 0.000 1.055 204 V CA 2.267 64.556 62.300 -0.019 0.000 1.038 204 V CB -1.381 30.403 31.823 -0.064 0.000 0.651 204 V HN 0.617 nan 8.190 nan 0.000 0.450 205 G N -0.470 108.362 108.800 0.053 0.000 2.421 205 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 205 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 205 G C 1.801 176.757 174.900 0.093 0.000 1.171 205 G CA 1.051 46.186 45.100 0.058 0.000 0.775 205 G HN 0.614 nan 8.290 nan 0.000 0.543 206 A N 0.328 123.218 122.820 0.117 0.000 1.908 206 A HA 0.038 4.359 4.320 0.002 0.000 0.218 206 A C 2.188 179.818 177.584 0.077 0.000 1.181 206 A CA 1.602 53.692 52.037 0.089 0.000 0.627 206 A CB -0.573 18.482 19.000 0.091 0.000 0.818 206 A HN 0.295 nan 8.150 nan 0.000 0.445 207 F N -0.534 119.420 119.950 0.007 0.000 2.186 207 F HA -0.143 4.385 4.527 0.001 0.000 0.299 207 F C 2.618 178.439 175.800 0.035 0.000 1.090 207 F CA 0.933 58.945 58.000 0.020 0.000 1.307 207 F CB -0.835 38.170 39.000 0.008 0.000 1.019 207 F HN 0.236 nan 8.300 nan 0.000 0.489 208 C N -0.237 119.179 119.300 0.193 0.000 2.419 208 C HA -0.046 4.415 4.460 0.002 0.000 0.283 208 C C 2.978 178.009 174.990 0.069 0.000 1.373 208 C CA 0.872 59.956 59.018 0.111 0.000 1.781 208 C CB -1.754 26.029 27.740 0.071 0.000 1.886 208 C HN 0.462 nan 8.230 nan 0.000 0.520 209 A N 0.421 123.272 122.820 0.053 0.000 2.066 209 A HA 0.038 4.359 4.320 0.002 0.000 0.218 209 A C 2.019 179.602 177.584 -0.002 0.000 1.157 209 A CA 1.871 53.918 52.037 0.017 0.000 0.670 209 A CB -0.285 18.720 19.000 0.008 0.000 0.804 209 A HN 0.653 nan 8.150 nan 0.000 0.453 210 V N -3.312 116.617 119.914 0.026 0.000 3.645 210 V HA 0.347 4.468 4.120 0.002 0.000 0.275 210 V C 0.091 176.304 176.094 0.198 0.000 1.356 210 V CA 0.631 62.973 62.300 0.069 0.000 1.051 210 V CB 0.189 32.057 31.823 0.076 0.000 0.828 210 V HN 0.314 nan 8.190 nan 0.000 0.441 211 E N 1.720 122.020 120.200 0.168 0.000 2.216 211 E HA 0.275 4.626 4.350 0.002 0.000 0.260 211 E C 1.006 177.653 176.600 0.078 0.000 0.880 211 E CA 0.046 56.553 56.400 0.179 0.000 0.765 211 E CB 1.709 31.601 29.700 0.319 0.000 1.174 211 E HN 0.568 nan 8.360 nan 0.000 0.417 212 E N 3.352 123.562 120.200 0.017 0.000 2.265 212 E HA -0.196 4.155 4.350 0.002 0.000 0.196 212 E C 0.227 176.826 176.600 -0.002 0.000 0.996 212 E CA 0.556 56.961 56.400 0.008 0.000 0.832 212 E CB 0.012 29.713 29.700 0.001 0.000 0.756 212 E HN 0.247 nan 8.360 nan 0.000 0.491 213 N N 1.791 120.487 118.700 -0.006 0.000 2.462 213 N HA 0.073 4.814 4.740 0.002 0.000 0.242 213 N C -1.668 173.793 175.510 -0.082 0.000 1.010 213 N CA -2.210 50.768 53.050 -0.121 0.000 0.939 213 N CB 1.424 39.692 38.487 -0.366 0.000 1.127 213 N HN -0.049 nan 8.380 nan 0.000 0.509 214 P HA -0.191 nan 4.420 nan 0.000 0.217 214 P C 1.576 178.854 177.300 -0.037 0.000 1.148 214 P CA 0.639 63.723 63.100 -0.026 0.000 0.828 214 P CB 0.550 32.235 31.700 -0.024 0.000 0.783 215 L N -0.659 120.500 121.223 -0.107 0.000 1.994 215 L HA -0.072 4.269 4.340 0.002 0.000 0.208 215 L C 2.680 179.556 176.870 0.010 0.000 1.071 215 L CA 1.717 56.513 54.840 -0.072 0.000 0.745 215 L CB -1.548 40.448 42.059 -0.105 0.000 0.892 215 L HN -0.183 nan 8.230 nan 0.000 0.431 216 F N -0.447 119.411 119.950 -0.153 0.000 2.134 216 F HA -0.232 4.296 4.527 0.002 0.000 0.299 216 F C 2.510 178.242 175.800 -0.113 0.000 1.097 216 F CA 0.415 58.288 58.000 -0.212 0.000 1.264 216 F CB -0.590 38.296 39.000 -0.190 0.000 1.001 216 F HN 0.290 nan 8.300 nan 0.000 0.479 217 A N 0.510 123.432 122.820 0.170 0.000 1.883 217 A HA -0.171 4.150 4.320 0.002 0.000 0.217 217 A C 2.364 179.971 177.584 0.038 0.000 1.186 217 A CA 1.802 53.943 52.037 0.173 0.000 0.624 217 A CB -1.182 17.921 19.000 0.172 0.000 0.822 217 A HN 0.337 nan 8.150 nan 0.000 0.444 218 A N -0.211 122.602 122.820 -0.013 0.000 1.902 218 A HA -0.095 4.226 4.320 0.002 0.000 0.217 218 A C 2.141 179.635 177.584 -0.150 0.000 1.181 218 A CA 1.580 53.566 52.037 -0.085 0.000 0.623 218 A CB -0.610 18.358 19.000 -0.054 0.000 0.818 218 A HN 0.512 nan 8.150 nan 0.000 0.443 219 I N -0.401 120.087 120.570 -0.137 0.000 2.179 219 I HA -0.267 3.904 4.170 0.002 0.000 0.242 219 I C 2.984 178.976 176.117 -0.208 0.000 1.088 219 I CA 1.052 62.244 61.300 -0.181 0.000 1.357 219 I CB -0.339 37.501 38.000 -0.268 0.000 1.051 219 I HN 0.361 nan 8.210 nan 0.000 0.409 220 A N 0.708 123.403 122.820 -0.209 0.000 1.902 220 A HA -0.161 4.160 4.320 0.002 0.000 0.217 220 A C 2.531 179.721 177.584 -0.656 0.000 1.181 220 A CA 1.862 53.755 52.037 -0.240 0.000 0.623 220 A CB -0.830 18.178 19.000 0.015 0.000 0.818 220 A HN 0.433 nan 8.150 nan 0.000 0.443 221 A N 0.104 122.323 122.820 -1.001 0.000 1.858 221 A HA -0.097 4.224 4.320 0.002 0.000 0.216 221 A C 2.109 179.368 177.584 -0.542 0.000 1.190 221 A CA 1.599 52.843 52.037 -1.321 0.000 0.617 221 A CB -0.674 17.833 19.000 -0.821 0.000 0.827 221 A HN 0.490 nan 8.150 nan 0.000 0.443 222 I N -0.173 120.207 120.570 -0.318 0.000 2.361 222 I HA -0.202 3.969 4.170 0.002 0.000 0.251 222 I C 2.588 178.677 176.117 -0.045 0.000 1.133 222 I CA 1.272 62.491 61.300 -0.135 0.000 1.413 222 I CB -0.229 37.708 38.000 -0.106 0.000 1.073 222 I HN 0.227 nan 8.210 nan 0.000 0.424 223 S N 0.167 115.809 115.700 -0.096 0.000 2.357 223 S HA -0.128 4.343 4.470 0.002 0.000 0.221 223 S C 2.236 176.845 174.600 0.015 0.000 1.031 223 S CA 1.481 59.666 58.200 -0.025 0.000 0.982 223 S CB -0.119 63.057 63.200 -0.040 0.000 0.853 223 S HN 0.358 nan 8.310 nan 0.000 0.458 224 S N 0.510 116.190 115.700 -0.032 0.000 2.359 224 S HA -0.121 4.350 4.470 0.002 0.000 0.224 224 S C 1.642 176.299 174.600 0.096 0.000 1.035 224 S CA 1.294 59.521 58.200 0.045 0.000 1.018 224 S CB -0.487 62.754 63.200 0.067 0.000 0.876 224 S HN 0.586 nan 8.310 nan 0.000 0.448 225 Y N 2.302 122.565 120.300 -0.062 0.000 2.145 225 Y HA -0.100 4.451 4.550 0.002 0.000 0.286 225 Y C 2.460 178.370 175.900 0.015 0.000 1.145 225 Y CA 1.342 59.428 58.100 -0.024 0.000 1.148 225 Y CB -1.014 37.417 38.460 -0.048 0.000 0.981 225 Y HN 0.235 nan 8.280 nan 0.000 0.507 226 G N -0.795 108.089 108.800 0.140 0.000 2.418 226 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 226 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 226 G C 1.747 176.666 174.900 0.031 0.000 1.158 226 G CA 1.383 46.529 45.100 0.076 0.000 0.771 226 G HN 0.360 nan 8.290 nan 0.000 0.545 227 V N 1.564 121.510 119.914 0.053 0.000 2.295 227 V HA -0.143 3.978 4.120 0.002 0.000 0.246 227 V C 3.343 179.439 176.094 0.002 0.000 1.049 227 V CA 2.047 64.384 62.300 0.062 0.000 1.024 227 V CB -0.890 31.024 31.823 0.151 0.000 0.648 227 V HN 0.480 nan 8.190 nan 0.000 0.447 228 A N -0.059 122.747 122.820 -0.023 0.000 1.940 228 A HA -0.152 4.169 4.320 0.002 0.000 0.219 228 A C 2.412 179.918 177.584 -0.130 0.000 1.176 228 A CA 2.199 54.189 52.037 -0.078 0.000 0.631 228 A CB -0.755 18.178 19.000 -0.111 0.000 0.814 228 A HN 0.585 nan 8.150 nan 0.000 0.446 229 A N -0.676 122.054 122.820 -0.150 0.000 1.898 229 A HA -0.194 4.127 4.320 0.002 0.000 0.216 229 A C 2.122 179.758 177.584 0.086 0.000 1.181 229 A CA 1.609 53.619 52.037 -0.045 0.000 0.620 229 A CB -0.556 18.446 19.000 0.003 0.000 0.819 229 A HN 0.664 nan 8.150 nan 0.000 0.442 230 Q N -0.329 119.486 119.800 0.024 0.000 2.084 230 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 230 Q C 2.066 178.020 176.000 -0.076 0.000 0.978 230 Q CA 1.387 57.184 55.803 -0.010 0.000 0.844 230 Q CB -0.353 28.329 28.738 -0.092 0.000 0.898 230 Q HN 0.659 nan 8.270 nan 0.000 0.426 231 L N 0.194 121.356 121.223 -0.103 0.000 2.083 231 L HA -0.177 4.164 4.340 0.002 0.000 0.209 231 L C 2.494 179.326 176.870 -0.063 0.000 1.083 231 L CA 0.918 55.697 54.840 -0.101 0.000 0.752 231 L CB -0.587 41.433 42.059 -0.066 0.000 0.899 231 L HN 0.232 nan 8.230 nan 0.000 0.433 232 A N -0.016 122.770 122.820 -0.057 0.000 1.898 232 A HA -0.097 4.224 4.320 0.002 0.000 0.216 232 A C 2.546 180.170 177.584 0.067 0.000 1.181 232 A CA 1.521 53.516 52.037 -0.070 0.000 0.620 232 A CB -0.595 18.232 19.000 -0.289 0.000 0.819 232 A HN 0.378 nan 8.150 nan 0.000 0.442 233 A N -0.757 122.153 122.820 0.150 0.000 1.858 233 A HA -0.249 4.072 4.320 0.002 0.000 0.216 233 A C 2.167 179.684 177.584 -0.113 0.000 1.190 233 A CA 1.829 53.822 52.037 -0.074 0.000 0.617 233 A CB -0.761 17.866 19.000 -0.622 0.000 0.827 233 A HN 0.622 nan 8.150 nan 0.000 0.443 234 Q N -1.509 118.238 119.800 -0.087 0.000 2.290 234 Q HA -0.307 4.034 4.340 0.002 0.000 0.211 234 Q C 1.863 177.836 176.000 -0.044 0.000 0.991 234 Q CA 2.116 57.878 55.803 -0.069 0.000 0.893 234 Q CB -0.056 28.632 28.738 -0.084 0.000 0.913 234 Q HN 0.700 nan 8.270 nan 0.000 0.428 235 Q N -1.813 117.969 119.800 -0.030 0.000 2.282 235 Q HA 0.084 4.425 4.340 0.002 0.000 0.206 235 Q C 0.442 176.441 176.000 -0.001 0.000 0.878 235 Q CA 0.785 56.579 55.803 -0.016 0.000 0.944 235 Q CB 0.891 29.620 28.738 -0.016 0.000 1.100 235 Q HN 0.249 nan 8.270 nan 0.000 0.509 236 T N -1.869 112.691 114.554 0.010 0.000 2.966 236 T HA 0.276 4.627 4.350 0.002 0.000 0.254 236 T C 1.549 176.242 174.700 -0.012 0.000 0.961 236 T CA 0.308 62.430 62.100 0.036 0.000 0.915 236 T CB 0.153 69.114 68.868 0.155 0.000 1.186 236 T HN 0.207 nan 8.240 nan 0.000 0.505 237 A N 2.423 125.192 122.820 -0.085 0.000 1.969 237 A HA -0.275 4.046 4.320 0.002 0.000 0.223 237 A C 1.718 179.271 177.584 -0.052 0.000 1.218 237 A CA 2.277 54.242 52.037 -0.119 0.000 0.667 237 A CB -0.540 18.408 19.000 -0.088 0.000 0.826 237 A HN 0.432 nan 8.150 nan 0.000 0.472 238 D N -1.949 118.434 120.400 -0.028 0.000 2.369 238 D HA 0.098 4.739 4.640 0.002 0.000 0.211 238 D C 1.592 177.886 176.300 -0.009 0.000 1.077 238 D CA 0.304 54.294 54.000 -0.016 0.000 0.842 238 D CB 0.166 40.960 40.800 -0.010 0.000 0.947 238 D HN 0.549 nan 8.370 nan 0.000 0.509 239 K N 0.284 120.682 120.400 -0.004 0.000 2.166 239 K HA 0.260 4.581 4.320 0.002 0.000 0.201 239 K C 1.056 177.660 176.600 0.007 0.000 1.052 239 K CA 0.474 56.764 56.287 0.005 0.000 0.969 239 K CB 0.809 33.317 32.500 0.014 0.000 0.761 239 K HN 0.099 nan 8.250 nan 0.000 0.459 240 G N 0.331 109.136 108.800 0.009 0.000 2.334 240 G HA2 -0.095 3.866 3.960 0.002 0.000 0.566 240 G HA3 -0.095 3.866 3.960 0.002 0.000 0.566 240 G C -2.611 172.314 174.900 0.040 0.000 1.413 240 G CA -0.765 44.341 45.100 0.010 0.000 0.993 240 G HN -0.201 nan 8.290 nan 0.000 0.642 241 P HA -0.071 nan 4.420 nan 0.000 0.219 241 P C 1.847 179.207 177.300 0.101 0.000 1.146 241 P CA 2.016 65.161 63.100 0.076 0.000 0.808 241 P CB -0.108 31.607 31.700 0.025 0.000 0.779 242 G N 0.171 109.002 108.800 0.052 0.000 2.414 242 G HA2 -0.192 3.769 3.960 0.002 0.000 0.215 242 G HA3 -0.192 3.769 3.960 0.002 0.000 0.215 242 G C 1.808 176.734 174.900 0.043 0.000 1.188 242 G CA 0.821 45.940 45.100 0.032 0.000 0.783 242 G HN 0.221 nan 8.290 nan 0.000 0.537 243 S N 0.316 116.048 115.700 0.053 0.000 2.368 243 S HA -0.093 4.378 4.470 0.002 0.000 0.225 243 S C 1.899 176.536 174.600 0.062 0.000 1.030 243 S CA 1.090 59.317 58.200 0.045 0.000 0.999 243 S CB -0.374 62.851 63.200 0.041 0.000 0.844 243 S HN 0.377 nan 8.310 nan 0.000 0.459 244 F N 2.497 122.421 119.950 -0.043 0.000 2.095 244 F HA -0.188 4.340 4.527 0.001 0.000 0.298 244 F C 2.568 178.355 175.800 -0.021 0.000 1.104 244 F CA 2.017 59.984 58.000 -0.054 0.000 1.232 244 F CB -0.744 38.212 39.000 -0.073 0.000 0.987 244 F HN 0.196 nan 8.300 nan 0.000 0.475 245 Q N 0.246 120.018 119.800 -0.046 0.000 2.045 245 Q HA -0.229 4.112 4.340 0.002 0.000 0.206 245 Q C 2.202 178.164 176.000 -0.064 0.000 0.991 245 Q CA 2.291 58.037 55.803 -0.095 0.000 0.851 245 Q CB -0.257 28.445 28.738 -0.062 0.000 0.911 245 Q HN 0.421 nan 8.270 nan 0.000 0.418 246 I N 1.016 121.562 120.570 -0.039 0.000 2.226 246 I HA -0.220 3.951 4.170 0.002 0.000 0.245 246 I C 2.269 178.339 176.117 -0.078 0.000 1.100 246 I CA 1.439 62.726 61.300 -0.022 0.000 1.374 246 I CB -1.284 36.710 38.000 -0.009 0.000 1.057 246 I HN 0.305 nan 8.210 nan 0.000 0.413 247 E N 0.885 121.003 120.200 -0.138 0.000 2.204 247 E HA -0.186 4.165 4.350 0.002 0.000 0.194 247 E C 1.976 178.428 176.600 -0.248 0.000 0.989 247 E CA 0.533 56.836 56.400 -0.163 0.000 0.824 247 E CB -0.257 29.359 29.700 -0.141 0.000 0.756 247 E HN 0.300 nan 8.360 nan 0.000 0.477 248 L N 0.012 120.997 121.223 -0.396 0.000 2.056 248 L HA -0.062 4.279 4.340 0.002 0.000 0.207 248 L C 1.846 178.592 176.870 -0.207 0.000 1.078 248 L CA 1.590 56.185 54.840 -0.409 0.000 0.749 248 L CB -0.488 41.261 42.059 -0.517 0.000 0.901 248 L HN 0.226 nan 8.230 nan 0.000 0.433 249 L N -0.399 120.752 121.223 -0.119 0.000 2.046 249 L HA -0.196 4.145 4.340 0.002 0.000 0.208 249 L C 2.352 179.178 176.870 -0.072 0.000 1.077 249 L CA 1.090 55.882 54.840 -0.080 0.000 0.747 249 L CB -0.847 41.197 42.059 -0.025 0.000 0.896 249 L HN 0.357 nan 8.230 nan 0.000 0.432 250 N N 0.118 118.774 118.700 -0.073 0.000 2.084 250 N HA -0.151 4.590 4.740 0.002 0.000 0.190 250 N C 1.788 177.265 175.510 -0.055 0.000 1.030 250 N CA 1.127 54.144 53.050 -0.055 0.000 0.849 250 N CB -0.155 38.301 38.487 -0.052 0.000 1.012 250 N HN 0.191 nan 8.380 nan 0.000 0.423 251 K N 0.990 121.342 120.400 -0.081 0.000 2.148 251 K HA 0.053 4.374 4.320 0.002 0.000 0.204 251 K C 2.078 178.649 176.600 -0.048 0.000 1.050 251 K CA 0.275 56.523 56.287 -0.066 0.000 0.942 251 K CB -0.482 31.960 32.500 -0.097 0.000 0.724 251 K HN 0.262 nan 8.250 nan 0.000 0.446 252 L N 0.840 122.026 121.223 -0.062 0.000 2.265 252 L HA -0.127 4.214 4.340 0.002 0.000 0.215 252 L C 2.490 179.360 176.870 -0.000 0.000 1.117 252 L CA 0.906 55.733 54.840 -0.021 0.000 0.782 252 L CB -0.235 41.810 42.059 -0.024 0.000 0.914 252 L HN 0.145 nan 8.230 nan 0.000 0.441 253 S N -1.174 114.516 115.700 -0.016 0.000 2.441 253 S HA -0.089 4.382 4.470 0.002 0.000 0.224 253 S C 1.970 176.567 174.600 -0.005 0.000 1.043 253 S CA 1.058 59.252 58.200 -0.011 0.000 0.948 253 S CB -0.004 63.185 63.200 -0.018 0.000 0.810 253 S HN 0.535 nan 8.310 nan 0.000 0.504 254 T N -0.593 113.958 114.554 -0.005 0.000 3.057 254 T HA 0.280 4.631 4.350 0.002 0.000 0.254 254 T C 0.734 175.444 174.700 0.017 0.000 1.094 254 T CA 0.227 62.329 62.100 0.003 0.000 1.088 254 T CB -0.513 68.355 68.868 -0.000 0.000 0.934 254 T HN 0.181 nan 8.240 nan 0.000 0.497 255 V N 4.236 124.164 119.914 0.023 0.000 2.694 255 V HA 0.363 4.484 4.120 0.002 0.000 0.306 255 V C 0.654 176.777 176.094 0.048 0.000 1.054 255 V CA 0.637 62.966 62.300 0.049 0.000 1.161 255 V CB 0.449 32.307 31.823 0.058 0.000 0.916 255 V HN 0.819 nan 8.190 nan 0.000 0.490 256 T N 2.086 116.673 114.554 0.055 0.000 2.919 256 T HA 0.433 4.784 4.350 0.002 0.000 0.282 256 T C 0.903 175.625 174.700 0.035 0.000 1.020 256 T CA -0.083 62.038 62.100 0.035 0.000 0.994 256 T CB 1.375 70.257 68.868 0.023 0.000 1.180 256 T HN 0.690 nan 8.240 nan 0.000 0.566 257 E N -0.163 120.045 120.200 0.014 0.000 2.058 257 E HA -0.236 4.115 4.350 0.002 0.000 0.194 257 E C 2.159 178.756 176.600 -0.007 0.000 0.997 257 E CA 1.484 57.887 56.400 0.005 0.000 0.801 257 E CB -0.099 29.595 29.700 -0.010 0.000 0.746 257 E HN 0.789 nan 8.360 nan 0.000 0.450 258 Q N 0.627 120.415 119.800 -0.019 0.000 2.061 258 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 258 Q C 1.606 177.559 176.000 -0.078 0.000 0.984 258 Q CA 1.978 57.749 55.803 -0.052 0.000 0.846 258 Q CB 0.045 28.755 28.738 -0.047 0.000 0.902 258 Q HN 0.205 nan 8.270 nan 0.000 0.421 259 D N -0.333 120.063 120.400 -0.006 0.000 2.104 259 D HA -0.158 4.483 4.640 0.002 0.000 0.194 259 D C 1.999 178.343 176.300 0.074 0.000 0.994 259 D CA 1.493 55.535 54.000 0.069 0.000 0.830 259 D CB -0.177 40.748 40.800 0.210 0.000 0.959 259 D HN 0.190 nan 8.370 nan 0.000 0.452 260 V N 1.099 121.056 119.914 0.073 0.000 2.307 260 V HA -0.257 3.864 4.120 0.002 0.000 0.245 260 V C 2.550 178.654 176.094 0.017 0.000 1.045 260 V CA 1.582 63.930 62.300 0.080 0.000 1.024 260 V CB -0.604 31.262 31.823 0.070 0.000 0.651 260 V HN 0.187 nan 8.190 nan 0.000 0.449 261 Q N -0.158 119.621 119.800 -0.035 0.000 2.077 261 Q HA -0.310 4.031 4.340 0.002 0.000 0.206 261 Q C 2.347 178.271 176.000 -0.128 0.000 0.989 261 Q CA 2.294 58.057 55.803 -0.066 0.000 0.853 261 Q CB -0.228 28.464 28.738 -0.076 0.000 0.907 261 Q HN 0.776 nan 8.270 nan 0.000 0.418 262 E N -0.503 119.536 120.200 -0.270 0.000 2.158 262 E HA -0.150 4.201 4.350 0.002 0.000 0.191 262 E C 1.323 177.638 176.600 -0.475 0.000 0.982 262 E CA 0.729 56.824 56.400 -0.510 0.000 0.823 262 E CB 0.061 29.223 29.700 -0.897 0.000 0.766 262 E HN 0.444 nan 8.360 nan 0.000 0.468 263 W N 0.724 122.037 121.300 0.021 0.000 2.735 263 W HA 0.408 5.069 4.660 0.002 0.000 0.264 263 W C 0.809 177.348 176.519 0.034 0.000 1.233 263 W CA -0.322 57.039 57.345 0.028 0.000 1.408 263 W CB 0.301 29.778 29.460 0.028 0.000 1.038 263 W HN -0.061 nan 8.180 nan 0.000 0.603 264 A N 1.322 124.278 122.820 0.226 0.000 2.545 264 A HA 0.293 4.614 4.320 0.002 0.000 0.253 264 A C 0.007 177.672 177.584 0.134 0.000 1.074 264 A CA 0.647 52.774 52.037 0.149 0.000 0.760 264 A CB -0.125 18.925 19.000 0.082 0.000 1.005 264 A HN 0.053 nan 8.150 nan 0.000 0.506 265 T N 4.449 119.093 114.554 0.150 0.000 2.947 265 T HA 0.483 4.834 4.350 0.002 0.000 0.337 265 T C -0.225 174.585 174.700 0.184 0.000 1.139 265 T CA 0.162 62.365 62.100 0.171 0.000 0.992 265 T CB -0.324 68.672 68.868 0.212 0.000 1.043 265 T HN 0.460 nan 8.240 nan 0.000 0.498 266 I N 2.917 123.576 120.570 0.149 0.000 2.362 266 I HA 0.409 4.580 4.170 0.002 0.000 0.289 266 I C 0.091 176.339 176.117 0.219 0.000 0.994 266 I CA -0.672 60.725 61.300 0.163 0.000 1.158 266 I CB 1.705 39.758 38.000 0.087 0.000 1.315 266 I HN 0.437 nan 8.210 nan 0.000 0.451 267 E N 5.575 125.936 120.200 0.268 0.000 2.241 267 E HA 0.356 4.707 4.350 0.002 0.000 0.263 267 E C -0.774 175.892 176.600 0.111 0.000 0.882 267 E CA -0.894 55.625 56.400 0.199 0.000 0.769 267 E CB 2.370 32.184 29.700 0.191 0.000 1.185 267 E HN 0.399 nan 8.360 nan 0.000 0.415 268 R N 2.513 122.974 120.500 -0.065 0.000 2.347 268 R HA 0.189 4.530 4.340 0.002 0.000 0.304 268 R C -0.676 175.495 176.300 -0.215 0.000 1.072 268 R CA -0.279 55.541 56.100 -0.467 0.000 0.980 268 R CB 0.612 30.624 30.300 -0.481 0.000 0.986 268 R HN 0.266 nan 8.270 nan 0.000 0.448 269 V N 5.044 124.832 119.914 -0.211 0.000 2.405 269 V HA 0.030 4.151 4.120 0.002 0.000 0.264 269 V C 0.231 176.281 176.094 -0.073 0.000 1.048 269 V CA -0.061 62.190 62.300 -0.082 0.000 0.966 269 V CB 1.200 33.002 31.823 -0.036 0.000 1.015 269 V HN 0.835 nan 8.190 nan 0.000 0.477 270 T N 5.894 120.421 114.554 -0.045 0.000 2.800 270 T HA 0.156 4.507 4.350 0.002 0.000 0.266 270 T C 0.033 174.718 174.700 -0.024 0.000 0.939 270 T CA 0.264 62.346 62.100 -0.031 0.000 1.199 270 T CB -0.261 68.598 68.868 -0.015 0.000 0.899 270 T HN 0.377 nan 8.240 nan 0.000 0.555 271 V N 3.238 123.133 119.914 -0.031 0.000 2.555 271 V HA 0.858 4.979 4.120 0.002 0.000 0.302 271 V C 0.188 176.264 176.094 -0.029 0.000 1.038 271 V CA -0.423 61.861 62.300 -0.027 0.000 0.887 271 V CB 1.936 33.741 31.823 -0.030 0.000 0.991 271 V HN 0.877 nan 8.190 nan 0.000 0.434 272 S N 0.000 115.687 115.700 -0.022 0.000 2.498 272 S HA 0.000 4.471 4.470 0.002 0.000 0.327 272 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 272 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517