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 2aaz_1_N DATA FIRST_RESID 16 DATA SEQUENCE PDHEEYQYLD LIRRIINVGE VRPDRTGTGT VALFAPPSFR FSLADNTLPL DATA SEQUENCE LTTKRVFLRG VIAELLWFVS GCTDAKMLSS QGVGIWDGNG SKEFLEKVGL DATA SEQUENCE GHRREGDLGP VYGFQWRHFG AEYTDADGDY KGKGVDQLQR VIDTIKNNPT DATA SEQUENCE DRRIILSAWN PKDLPLMALP PCHMFCQFFV SLPPXXXPGS KPKLSCLMYQ DATA SEQUENCE RSCDLGLGVP FNIASYALLT HMIALITDTE PHEFILQMGD AHVYRDHVEP DATA SEQUENCE LKTQLEREPR DFPKLKWARS KEEIGDIDGF KVEDFVVEGY KPWGKIDMKM DATA SEQUENCE SA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.327 177.300 0.045 0.000 1.155 16 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 16 P CB 0.000 31.633 31.700 -0.111 0.000 0.726 17 D N -0.868 119.604 120.400 0.120 0.000 2.369 17 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 17 D C 0.363 176.757 176.300 0.156 0.000 1.077 17 D CA 0.155 54.217 54.000 0.103 0.000 0.842 17 D CB 0.140 40.968 40.800 0.047 0.000 0.947 17 D HN 0.394 nan 8.370 nan 0.000 0.509 18 H N 2.238 121.413 119.070 0.176 0.000 3.046 18 H HA -0.008 4.548 4.556 -0.000 0.000 0.303 18 H C 0.923 176.284 175.328 0.055 0.000 1.002 18 H CA 0.793 56.869 56.048 0.048 0.000 1.460 18 H CB 0.698 30.414 29.762 -0.077 0.000 1.493 18 H HN 0.095 nan 8.280 nan 0.000 0.559 19 E N 3.180 123.434 120.200 0.090 0.000 2.273 19 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 19 E C 1.616 178.439 176.600 0.373 0.000 1.002 19 E CA 1.097 57.631 56.400 0.223 0.000 0.828 19 E CB 0.179 30.117 29.700 0.396 0.000 0.747 19 E HN 0.735 nan 8.360 nan 0.000 0.491 20 E N 0.005 120.499 120.200 0.489 0.000 2.268 20 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 20 E C 1.185 177.822 176.600 0.062 0.000 0.995 20 E CA 0.609 57.170 56.400 0.268 0.000 0.836 20 E CB -0.021 29.637 29.700 -0.071 0.000 0.763 20 E HN 0.428 nan 8.360 nan 0.000 0.491 21 Y N 0.702 121.065 120.300 0.104 0.000 2.403 21 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 21 Y C 2.320 178.199 175.900 -0.035 0.000 1.143 21 Y CA 1.062 59.177 58.100 0.026 0.000 1.257 21 Y CB 0.091 38.557 38.460 0.010 0.000 0.984 21 Y HN 0.146 nan 8.280 nan 0.000 0.550 22 Q N -0.965 118.830 119.800 -0.008 0.000 2.050 22 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 22 Q C 1.890 177.655 176.000 -0.391 0.000 0.980 22 Q CA 2.085 57.697 55.803 -0.318 0.000 0.840 22 Q CB -0.466 27.807 28.738 -0.774 0.000 0.898 22 Q HN 0.655 nan 8.270 nan 0.000 0.424 23 Y N 1.127 121.172 120.300 -0.424 0.000 2.163 23 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 23 Y C 1.827 177.777 175.900 0.083 0.000 1.136 23 Y CA 1.363 59.418 58.100 -0.076 0.000 1.147 23 Y CB -0.114 38.397 38.460 0.086 0.000 0.987 23 Y HN -0.009 nan 8.280 nan 0.000 0.509 24 L N -0.092 121.205 121.223 0.123 0.000 2.046 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 24 L C 2.075 178.956 176.870 0.019 0.000 1.077 24 L CA 1.525 56.397 54.840 0.052 0.000 0.747 24 L CB -0.656 41.492 42.059 0.149 0.000 0.896 24 L HN 0.202 nan 8.230 nan 0.000 0.432 25 D N 0.044 120.483 120.400 0.066 0.000 2.117 25 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 25 D C 2.056 178.377 176.300 0.034 0.000 0.987 25 D CA 1.007 55.036 54.000 0.049 0.000 0.829 25 D CB -0.143 40.690 40.800 0.054 0.000 0.961 25 D HN 0.114 nan 8.370 nan 0.000 0.460 26 L N 0.750 122.009 121.223 0.061 0.000 2.046 26 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 26 L C 2.066 178.935 176.870 -0.001 0.000 1.077 26 L CA 1.302 56.193 54.840 0.085 0.000 0.747 26 L CB -0.477 41.737 42.059 0.258 0.000 0.896 26 L HN 0.004 nan 8.230 nan 0.000 0.432 27 I N -0.716 119.803 120.570 -0.084 0.000 2.226 27 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 27 I C 2.734 178.826 176.117 -0.041 0.000 1.100 27 I CA 1.459 62.697 61.300 -0.104 0.000 1.374 27 I CB -0.371 37.510 38.000 -0.198 0.000 1.057 27 I HN 0.318 nan 8.210 nan 0.000 0.413 28 R N 1.102 121.585 120.500 -0.027 0.000 2.091 28 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 28 R C 2.523 178.822 176.300 -0.001 0.000 1.136 28 R CA 1.632 57.727 56.100 -0.008 0.000 0.959 28 R CB -0.232 30.069 30.300 0.001 0.000 0.856 28 R HN 0.233 nan 8.270 nan 0.000 0.437 29 R N 0.483 120.985 120.500 0.003 0.000 2.081 29 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 29 R C 2.260 178.564 176.300 0.007 0.000 1.131 29 R CA 1.722 57.827 56.100 0.007 0.000 0.960 29 R CB -0.278 30.031 30.300 0.015 0.000 0.856 29 R HN 0.290 nan 8.270 nan 0.000 0.436 30 I N 0.698 121.270 120.570 0.004 0.000 2.226 30 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 30 I C 2.257 178.379 176.117 0.008 0.000 1.100 30 I CA 1.338 62.642 61.300 0.006 0.000 1.374 30 I CB -0.220 37.780 38.000 0.001 0.000 1.057 30 I HN 0.236 nan 8.210 nan 0.000 0.413 31 I N 0.634 121.208 120.570 0.007 0.000 2.315 31 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 31 I C 2.075 178.197 176.117 0.008 0.000 1.117 31 I CA 1.684 62.990 61.300 0.010 0.000 1.404 31 I CB -0.555 37.452 38.000 0.011 0.000 1.071 31 I HN 0.323 nan 8.210 nan 0.000 0.419 32 N N 0.307 119.011 118.700 0.006 0.000 2.092 32 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 32 N C 1.456 176.970 175.510 0.006 0.000 1.040 32 N CA 1.620 54.673 53.050 0.005 0.000 0.845 32 N CB 0.142 38.631 38.487 0.003 0.000 1.017 32 N HN 0.234 nan 8.380 nan 0.000 0.426 33 V N -2.268 117.650 119.914 0.007 0.000 3.427 33 V HA 0.449 4.569 4.120 -0.000 0.000 0.305 33 V C 0.785 176.886 176.094 0.011 0.000 1.412 33 V CA -0.586 61.719 62.300 0.008 0.000 1.086 33 V CB -0.037 31.791 31.823 0.009 0.000 0.964 33 V HN 0.079 nan 8.190 nan 0.000 0.439 34 G N 0.859 109.666 108.800 0.012 0.000 2.594 34 G HA2 0.311 4.271 3.960 -0.000 0.000 0.243 34 G HA3 0.311 4.271 3.960 -0.000 0.000 0.243 34 G C -0.342 174.565 174.900 0.011 0.000 1.229 34 G CA -0.169 44.940 45.100 0.015 0.000 0.843 34 G HN 0.614 nan 8.290 nan 0.000 0.578 35 E N 0.190 120.397 120.200 0.012 0.000 2.174 35 E HA 0.329 4.679 4.350 -0.000 0.000 0.282 35 E C -0.344 176.251 176.600 -0.007 0.000 0.992 35 E CA -0.719 55.683 56.400 0.003 0.000 0.803 35 E CB 1.208 30.911 29.700 0.004 0.000 1.090 35 E HN 0.143 nan 8.360 nan 0.000 0.396 36 V N 5.752 125.661 119.914 -0.010 0.000 2.479 36 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 36 V C 0.258 176.337 176.094 -0.026 0.000 1.031 36 V CA 0.389 62.679 62.300 -0.017 0.000 1.038 36 V CB 0.265 32.082 31.823 -0.010 0.000 0.981 36 V HN 0.696 nan 8.190 nan 0.000 0.478 37 R N 4.684 125.158 120.500 -0.044 0.000 2.771 37 R HA 0.570 4.910 4.340 -0.000 0.000 0.274 37 R C -2.903 173.360 176.300 -0.061 0.000 0.987 37 R CA -1.797 54.272 56.100 -0.052 0.000 0.908 37 R CB 2.010 32.271 30.300 -0.066 0.000 1.213 37 R HN 0.384 nan 8.270 nan 0.000 0.468 38 P HA 0.198 nan 4.420 nan 0.000 0.278 38 P C -1.312 175.955 177.300 -0.054 0.000 1.258 38 P CA -0.306 62.773 63.100 -0.036 0.000 0.811 38 P CB 0.698 32.386 31.700 -0.021 0.000 1.063 39 D N -1.151 119.229 120.400 -0.033 0.000 2.643 39 D HA 0.140 4.780 4.640 -0.000 0.000 0.283 39 D C 0.589 176.900 176.300 0.019 0.000 1.242 39 D CA -0.732 53.246 54.000 -0.037 0.000 0.863 39 D CB 0.923 41.664 40.800 -0.097 0.000 1.382 39 D HN 0.207 nan 8.370 nan 0.000 0.444 40 R N -0.367 120.156 120.500 0.038 0.000 2.103 40 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 40 R C 1.971 178.330 176.300 0.099 0.000 1.142 40 R CA 2.851 58.996 56.100 0.074 0.000 0.960 40 R CB -0.726 29.634 30.300 0.101 0.000 0.858 40 R HN 0.681 nan 8.270 nan 0.000 0.439 41 T N -3.500 111.131 114.554 0.129 0.000 2.915 41 T HA 0.049 4.399 4.350 -0.000 0.000 0.269 41 T C 1.534 176.291 174.700 0.096 0.000 1.071 41 T CA 1.304 63.482 62.100 0.130 0.000 1.132 41 T CB -0.099 68.862 68.868 0.155 0.000 0.878 41 T HN 0.539 nan 8.240 nan 0.000 0.479 42 G N 0.417 109.268 108.800 0.086 0.000 2.175 42 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 42 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 42 G C 1.092 176.029 174.900 0.061 0.000 0.982 42 G CA 0.986 46.122 45.100 0.059 0.000 0.641 42 G HN 1.078 nan 8.290 nan 0.000 0.527 43 T N -1.137 113.475 114.554 0.096 0.000 3.054 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.259 43 T C 1.823 176.577 174.700 0.090 0.000 1.092 43 T CA 1.603 63.761 62.100 0.096 0.000 1.121 43 T CB 0.314 69.253 68.868 0.118 0.000 0.912 43 T HN 2.410 nan 8.240 nan 0.000 0.489 44 G N 0.579 109.422 108.800 0.072 0.000 2.712 44 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 44 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 44 G C -0.284 174.571 174.900 -0.075 0.000 1.321 44 G CA -0.173 44.922 45.100 -0.007 0.000 0.813 44 G HN 1.492 nan 8.290 nan 0.000 0.599 45 T N -3.245 111.222 114.554 -0.144 0.000 2.754 45 T HA 0.831 5.181 4.350 -0.000 0.000 0.296 45 T C -0.897 173.746 174.700 -0.094 0.000 1.205 45 T CA -0.020 61.962 62.100 -0.196 0.000 1.009 45 T CB 1.942 70.567 68.868 -0.405 0.000 1.368 45 T HN 2.243 nan 8.240 nan 0.000 0.509 46 V N 0.448 120.329 119.914 -0.054 0.000 2.531 46 V HA 0.884 5.004 4.120 -0.000 0.000 0.301 46 V C -0.510 175.591 176.094 0.011 0.000 1.034 46 V CA 0.006 62.297 62.300 -0.015 0.000 0.865 46 V CB 0.601 32.425 31.823 0.001 0.000 0.995 46 V HN 1.593 nan 8.190 nan 0.000 0.424 47 A N 6.480 129.312 122.820 0.019 0.000 2.569 47 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 47 A C -1.782 175.836 177.584 0.057 0.000 1.136 47 A CA -0.752 51.318 52.037 0.055 0.000 0.710 47 A CB 1.939 20.986 19.000 0.080 0.000 1.303 47 A HN 0.889 nan 8.150 nan 0.000 0.413 48 L N 0.284 121.552 121.223 0.076 0.000 2.422 48 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 48 L C -1.367 175.590 176.870 0.145 0.000 0.984 48 L CA -0.450 54.441 54.840 0.085 0.000 0.819 48 L CB 2.212 44.294 42.059 0.039 0.000 1.330 48 L HN 0.758 nan 8.230 nan 0.000 0.410 49 F N 2.736 122.683 119.950 -0.004 0.000 2.421 49 F HA 0.629 5.156 4.527 -0.000 0.000 0.337 49 F C 0.787 176.583 175.800 -0.007 0.000 1.105 49 F CA -0.304 57.696 58.000 -0.001 0.000 1.049 49 F CB 1.558 40.563 39.000 0.009 0.000 1.139 49 F HN 0.669 nan 8.300 nan 0.000 0.479 50 A N 4.785 127.113 122.820 -0.821 0.000 2.466 50 A HA -0.152 4.168 4.320 -0.000 0.000 0.295 50 A C -2.390 175.009 177.584 -0.309 0.000 1.465 50 A CA 0.385 52.017 52.037 -0.674 0.000 0.744 50 A CB -2.614 15.865 19.000 -0.867 0.000 1.098 50 A HN 0.542 nan 8.150 nan 0.000 0.402 51 P HA 0.440 nan 4.420 nan 0.000 0.274 51 P C -2.541 174.672 177.300 -0.145 0.000 1.256 51 P CA -1.454 61.562 63.100 -0.139 0.000 0.795 51 P CB -0.276 31.358 31.700 -0.110 0.000 1.038 52 P HA -0.020 nan 4.420 nan 0.000 0.265 52 P C 0.352 177.602 177.300 -0.084 0.000 1.187 52 P CA 0.456 63.521 63.100 -0.058 0.000 0.766 52 P CB 0.061 31.759 31.700 -0.003 0.000 0.820 53 S N 2.488 118.126 115.700 -0.103 0.000 2.593 53 S HA 0.345 4.815 4.470 -0.000 0.000 0.269 53 S C -0.152 174.463 174.600 0.025 0.000 1.334 53 S CA -0.432 57.677 58.200 -0.152 0.000 1.015 53 S CB 0.035 63.139 63.200 -0.160 0.000 0.912 53 S HN 0.112 nan 8.310 nan 0.000 0.541 54 F N 0.962 120.781 119.950 -0.219 0.000 2.397 54 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 54 F C 1.066 176.582 175.800 -0.474 0.000 1.090 54 F CA -1.289 56.514 58.000 -0.329 0.000 1.065 54 F CB 1.170 40.047 39.000 -0.204 0.000 1.184 54 F HN 0.568 nan 8.300 nan 0.000 0.499 55 R N 2.719 122.949 120.500 -0.451 0.000 2.532 55 R HA 0.569 4.909 4.340 -0.000 0.000 0.297 55 R C -1.880 174.076 176.300 -0.573 0.000 0.984 55 R CA -0.637 55.228 56.100 -0.392 0.000 0.884 55 R CB 1.862 32.025 30.300 -0.228 0.000 1.182 55 R HN 0.338 nan 8.270 nan 0.000 0.442 56 F N 0.344 120.304 119.950 0.017 0.000 2.529 56 F HA 0.297 4.824 4.527 0.000 0.000 0.320 56 F C 0.613 176.435 175.800 0.037 0.000 1.118 56 F CA -0.764 57.282 58.000 0.075 0.000 0.915 56 F CB 2.322 41.411 39.000 0.149 0.000 1.161 56 F HN 0.320 nan 8.300 nan 0.000 0.445 57 S N 3.401 119.214 115.700 0.189 0.000 2.528 57 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 57 S C 0.411 175.075 174.600 0.107 0.000 1.297 57 S CA -0.414 57.827 58.200 0.067 0.000 1.052 57 S CB 0.338 63.566 63.200 0.046 0.000 0.917 57 S HN 0.703 nan 8.310 nan 0.000 0.492 58 L N 3.721 124.978 121.223 0.056 0.000 2.808 58 L HA 0.382 4.722 4.340 -0.000 0.000 0.246 58 L C 1.102 178.040 176.870 0.112 0.000 1.153 58 L CA -0.407 54.478 54.840 0.075 0.000 0.956 58 L CB -0.405 41.620 42.059 -0.057 0.000 1.270 58 L HN 0.684 nan 8.230 nan 0.000 0.528 59 A N -0.197 122.686 122.820 0.105 0.000 2.366 59 A HA 0.184 4.504 4.320 -0.000 0.000 0.249 59 A C 0.534 178.188 177.584 0.118 0.000 1.084 59 A CA -0.038 52.077 52.037 0.130 0.000 0.794 59 A CB 0.070 19.151 19.000 0.136 0.000 1.034 59 A HN 0.518 nan 8.150 nan 0.000 0.491 60 D N 0.123 120.588 120.400 0.107 0.000 2.772 60 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 60 D C 0.158 176.499 176.300 0.070 0.000 1.143 60 D CA 1.438 55.486 54.000 0.080 0.000 0.700 60 D CB -1.675 39.164 40.800 0.066 0.000 1.076 60 D HN 0.828 nan 8.370 nan 0.000 0.430 61 N N -2.114 116.646 118.700 0.100 0.000 2.708 61 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 61 N C -0.493 175.016 175.510 -0.001 0.000 1.123 61 N CA 1.554 54.633 53.050 0.048 0.000 0.739 61 N CB -1.328 37.124 38.487 -0.058 0.000 1.113 61 N HN 0.319 nan 8.380 nan 0.000 0.561 62 T N 0.801 115.410 114.554 0.092 0.000 2.901 62 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 62 T C 0.202 174.926 174.700 0.040 0.000 1.012 62 T CA -0.231 61.908 62.100 0.064 0.000 1.135 62 T CB 1.143 70.080 68.868 0.115 0.000 0.936 62 T HN 0.218 nan 8.240 nan 0.000 0.539 63 L N 6.796 127.957 121.223 -0.103 0.000 2.342 63 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 63 L C -2.334 174.238 176.870 -0.496 0.000 0.997 63 L CA -2.345 52.356 54.840 -0.232 0.000 0.838 63 L CB 1.574 43.451 42.059 -0.304 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.042 nan 4.420 nan 0.000 0.235 64 P C -0.640 175.999 177.300 -1.102 0.000 1.765 64 P CA -0.180 61.992 63.100 -1.547 0.000 1.034 64 P CB 0.069 31.011 31.700 -1.262 0.000 1.984 65 L N 3.319 124.087 121.223 -0.758 0.000 2.255 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 65 L C 0.260 177.093 176.870 -0.061 0.000 1.046 65 L CA -0.742 53.833 54.840 -0.442 0.000 0.816 65 L CB 0.213 41.925 42.059 -0.579 0.000 1.197 65 L HN 0.085 nan 8.230 nan 0.000 0.427 66 L N 4.386 125.588 121.223 -0.034 0.000 2.628 66 L HA -0.026 4.314 4.340 -0.000 0.000 0.292 66 L C 1.329 178.379 176.870 0.300 0.000 1.250 66 L CA 0.821 55.755 54.840 0.156 0.000 0.892 66 L CB 0.089 42.091 42.059 -0.094 0.000 1.138 66 L HN 0.837 nan 8.230 nan 0.000 0.502 67 T N -4.391 110.329 114.554 0.277 0.000 2.985 67 T HA -0.037 4.313 4.350 -0.000 0.000 0.254 67 T C 1.381 176.216 174.700 0.225 0.000 1.021 67 T CA 0.349 62.584 62.100 0.225 0.000 0.957 67 T CB -0.060 68.894 68.868 0.145 0.000 1.047 67 T HN 0.721 nan 8.240 nan 0.000 0.511 68 T N 0.548 115.205 114.554 0.172 0.000 3.163 68 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 68 T C 0.360 175.154 174.700 0.156 0.000 1.156 68 T CA 0.000 62.199 62.100 0.165 0.000 1.072 68 T CB -0.685 68.195 68.868 0.020 0.000 0.937 68 T HN 0.845 nan 8.240 nan 0.000 0.528 69 K N -0.396 120.105 120.400 0.168 0.000 2.610 69 K HA 0.389 4.709 4.320 -0.000 0.000 0.278 69 K C -1.366 175.314 176.600 0.133 0.000 0.964 69 K CA -1.153 55.216 56.287 0.137 0.000 0.859 69 K CB 1.290 33.851 32.500 0.101 0.000 1.434 69 K HN -0.041 nan 8.250 nan 0.000 0.410 70 R N 2.294 122.856 120.500 0.102 0.000 2.370 70 R HA 0.237 4.577 4.340 -0.000 0.000 0.309 70 R C -0.954 175.448 176.300 0.170 0.000 1.059 70 R CA -0.385 55.783 56.100 0.114 0.000 0.981 70 R CB 0.673 31.005 30.300 0.053 0.000 0.972 70 R HN 0.448 nan 8.270 nan 0.000 0.437 71 V N 6.697 126.758 119.914 0.245 0.000 2.427 71 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 71 V C 0.234 176.411 176.094 0.138 0.000 1.034 71 V CA -0.557 61.823 62.300 0.133 0.000 0.893 71 V CB 1.373 33.178 31.823 -0.031 0.000 0.982 71 V HN 0.735 nan 8.190 nan 0.000 0.452 72 F N 5.040 124.958 119.950 -0.053 0.000 2.670 72 F HA 0.038 4.565 4.527 -0.000 0.000 0.345 72 F C 1.331 176.971 175.800 -0.267 0.000 1.303 72 F CA -0.472 57.490 58.000 -0.063 0.000 1.172 72 F CB 0.320 39.391 39.000 0.119 0.000 1.602 72 F HN 0.601 nan 8.300 nan 0.000 0.679 73 L N 4.364 125.507 121.223 -0.134 0.000 1.990 73 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 73 L C 2.599 179.175 176.870 -0.490 0.000 1.072 73 L CA 2.029 56.647 54.840 -0.369 0.000 0.755 73 L CB -0.731 41.164 42.059 -0.274 0.000 0.889 73 L HN 0.588 nan 8.230 nan 0.000 0.432 74 R N -0.784 119.464 120.500 -0.421 0.000 2.105 74 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 74 R C 2.154 177.967 176.300 -0.811 0.000 1.135 74 R CA 1.479 57.286 56.100 -0.488 0.000 0.967 74 R CB -0.781 29.390 30.300 -0.215 0.000 0.861 74 R HN 0.588 nan 8.270 nan 0.000 0.442 75 G N -0.308 107.565 108.800 -1.545 0.000 2.408 75 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 75 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 75 G C 1.361 175.952 174.900 -0.515 0.000 1.150 75 G CA 0.797 45.195 45.100 -1.170 0.000 0.776 75 G HN 0.222 nan 8.290 nan 0.000 0.542 76 V N 1.284 120.814 119.914 -0.640 0.000 2.295 76 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 76 V C 2.786 178.622 176.094 -0.431 0.000 1.049 76 V CA 1.562 63.545 62.300 -0.527 0.000 1.024 76 V CB -0.442 30.952 31.823 -0.716 0.000 0.648 76 V HN 0.386 nan 8.190 nan 0.000 0.447 77 I N 0.587 120.843 120.570 -0.523 0.000 2.179 77 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 77 I C 2.730 178.593 176.117 -0.423 0.000 1.088 77 I CA 1.585 62.525 61.300 -0.599 0.000 1.357 77 I CB -0.707 36.836 38.000 -0.761 0.000 1.051 77 I HN 0.291 nan 8.210 nan 0.000 0.409 78 A N 0.429 123.035 122.820 -0.358 0.000 1.883 78 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 78 A C 2.351 179.813 177.584 -0.202 0.000 1.186 78 A CA 2.151 54.043 52.037 -0.241 0.000 0.624 78 A CB -0.760 18.090 19.000 -0.249 0.000 0.822 78 A HN 0.536 nan 8.150 nan 0.000 0.444 79 E N -0.668 119.374 120.200 -0.263 0.000 2.077 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 79 E C 1.924 178.215 176.600 -0.516 0.000 0.989 79 E CA 1.399 57.607 56.400 -0.320 0.000 0.800 79 E CB -0.203 29.342 29.700 -0.259 0.000 0.746 79 E HN 0.440 nan 8.360 nan 0.000 0.452 80 L N 1.058 122.065 121.223 -0.360 0.000 2.017 80 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 80 L C 2.213 179.078 176.870 -0.008 0.000 1.073 80 L CA 1.617 56.354 54.840 -0.172 0.000 0.745 80 L CB -0.505 41.484 42.059 -0.117 0.000 0.894 80 L HN 0.229 nan 8.230 nan 0.000 0.432 81 L N -2.043 119.171 121.223 -0.015 0.000 2.191 81 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 81 L C 2.338 179.304 176.870 0.160 0.000 1.103 81 L CA 1.231 56.130 54.840 0.098 0.000 0.769 81 L CB -0.733 41.384 42.059 0.097 0.000 0.908 81 L HN 0.530 nan 8.230 nan 0.000 0.438 82 W N 0.679 121.909 121.300 -0.117 0.000 2.409 82 W HA -0.166 4.494 4.660 -0.000 0.000 0.299 82 W C 2.212 178.736 176.519 0.008 0.000 1.203 82 W CA 1.050 58.340 57.345 -0.091 0.000 1.298 82 W CB -0.308 29.029 29.460 -0.206 0.000 1.127 82 W HN -0.034 nan 8.180 nan 0.000 0.528 83 F N 0.461 120.378 119.950 -0.055 0.000 2.069 83 F HA -0.224 4.303 4.527 0.000 0.000 0.298 83 F C 2.469 178.182 175.800 -0.144 0.000 1.113 83 F CA 1.645 59.421 58.000 -0.374 0.000 1.214 83 F CB -1.591 37.079 39.000 -0.550 0.000 0.978 83 F HN -0.312 nan 8.300 nan 0.000 0.474 84 V N 0.398 120.493 119.914 0.301 0.000 2.324 84 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 84 V C 2.457 178.659 176.094 0.180 0.000 1.060 84 V CA 2.186 64.665 62.300 0.299 0.000 1.042 84 V CB -1.374 30.595 31.823 0.244 0.000 0.650 84 V HN 0.527 nan 8.190 nan 0.000 0.450 85 S N 0.030 115.807 115.700 0.130 0.000 2.474 85 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 85 S C 1.771 176.425 174.600 0.090 0.000 0.997 85 S CA 1.101 59.368 58.200 0.111 0.000 0.949 85 S CB -0.070 63.203 63.200 0.121 0.000 0.766 85 S HN 1.343 nan 8.310 nan 0.000 0.517 86 G N 0.073 108.891 108.800 0.028 0.000 2.179 86 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 86 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 86 G C 0.320 175.234 174.900 0.022 0.000 0.977 86 G CA 0.014 45.141 45.100 0.045 0.000 0.641 86 G HN 0.924 nan 8.290 nan 0.000 0.533 87 C N 1.684 120.904 119.300 -0.134 0.000 2.644 87 C HA 0.665 5.125 4.460 -0.000 0.000 0.417 87 C C 1.945 176.658 174.990 -0.462 0.000 1.304 87 C CA 1.215 60.148 59.018 -0.143 0.000 2.035 87 C CB 0.459 28.191 27.740 -0.012 0.000 2.673 87 C HN 0.984 nan 8.230 nan 0.000 0.602 88 T N -0.268 114.239 114.554 -0.078 0.000 3.145 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 88 T C -0.351 174.520 174.700 0.284 0.000 1.003 88 T CA -0.150 61.911 62.100 -0.066 0.000 0.901 88 T CB -0.270 68.577 68.868 -0.035 0.000 1.112 88 T HN 0.731 nan 8.240 nan 0.000 0.535 89 D N 1.468 122.129 120.400 0.436 0.000 2.359 89 D HA 0.597 5.237 4.640 -0.000 0.000 0.230 89 D C 1.271 177.814 176.300 0.404 0.000 1.118 89 D CA -0.399 53.821 54.000 0.368 0.000 0.844 89 D CB 1.501 42.458 40.800 0.260 0.000 1.059 89 D HN 0.190 nan 8.370 nan 0.000 0.493 90 A N 5.128 128.086 122.820 0.230 0.000 2.070 90 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 90 A C 1.916 179.463 177.584 -0.062 0.000 1.159 90 A CA 0.937 52.961 52.037 -0.022 0.000 0.656 90 A CB -0.195 18.838 19.000 0.055 0.000 0.800 90 A HN 0.455 nan 8.150 nan 0.000 0.453 91 K N -0.541 119.878 120.400 0.032 0.000 2.280 91 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 91 K C 1.545 178.143 176.600 -0.003 0.000 1.047 91 K CA 0.815 57.113 56.287 0.019 0.000 0.942 91 K CB -0.360 32.169 32.500 0.049 0.000 0.739 91 K HN 0.444 nan 8.250 nan 0.000 0.457 92 M N 0.098 119.703 119.600 0.009 0.000 2.476 92 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 92 M C 1.980 178.204 176.300 -0.126 0.000 1.079 92 M CA 1.057 56.363 55.300 0.010 0.000 1.104 92 M CB -0.597 32.105 32.600 0.170 0.000 1.409 92 M HN 0.053 nan 8.290 nan 0.000 0.467 93 L N -0.741 120.317 121.223 -0.275 0.000 2.200 93 L HA -0.036 4.304 4.340 -0.000 0.000 0.200 93 L C 2.537 179.325 176.870 -0.137 0.000 1.072 93 L CA 0.895 55.553 54.840 -0.303 0.000 0.787 93 L CB -0.609 41.145 42.059 -0.508 0.000 0.957 93 L HN 0.302 nan 8.230 nan 0.000 0.459 94 S N -0.367 115.274 115.700 -0.098 0.000 2.419 94 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 94 S C 2.084 176.675 174.600 -0.016 0.000 1.016 94 S CA 1.150 59.328 58.200 -0.037 0.000 0.974 94 S CB -0.597 62.591 63.200 -0.020 0.000 0.786 94 S HN 0.499 nan 8.310 nan 0.000 0.492 95 S N 2.282 117.972 115.700 -0.017 0.000 2.447 95 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 95 S C 1.719 176.321 174.600 0.004 0.000 1.006 95 S CA 0.680 58.880 58.200 0.001 0.000 0.957 95 S CB -0.705 62.500 63.200 0.009 0.000 0.773 95 S HN 0.898 nan 8.310 nan 0.000 0.507 96 Q N 0.243 120.039 119.800 -0.006 0.000 2.189 96 Q HA 0.517 4.857 4.340 -0.000 0.000 0.221 96 Q C 0.932 176.949 176.000 0.027 0.000 0.848 96 Q CA 0.052 55.858 55.803 0.005 0.000 1.007 96 Q CB -0.123 28.609 28.738 -0.011 0.000 1.116 96 Q HN 0.544 nan 8.270 nan 0.000 0.481 97 G N 0.336 109.157 108.800 0.035 0.000 2.147 97 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 97 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 97 G C -0.180 174.810 174.900 0.150 0.000 1.005 97 G CA 0.170 45.316 45.100 0.077 0.000 0.713 97 G HN 0.304 nan 8.290 nan 0.000 0.515 98 V N 0.210 120.177 119.914 0.087 0.000 2.376 98 V HA 0.697 4.817 4.120 -0.000 0.000 0.287 98 V C 1.014 177.125 176.094 0.028 0.000 1.015 98 V CA 0.247 62.618 62.300 0.119 0.000 0.834 98 V CB 1.399 33.199 31.823 -0.039 0.000 1.001 98 V HN 0.686 nan 8.190 nan 0.000 0.428 99 G N 3.563 112.394 108.800 0.051 0.000 3.805 99 G HA2 0.165 4.125 3.960 -0.000 0.000 0.290 99 G HA3 0.165 4.125 3.960 -0.000 0.000 0.290 99 G C 1.043 175.903 174.900 -0.066 0.000 1.077 99 G CA 0.063 45.155 45.100 -0.013 0.000 0.852 99 G HN 0.843 nan 8.290 nan 0.000 0.531 100 I N -4.503 116.000 120.570 -0.111 0.000 2.567 100 I HA 0.026 4.196 4.170 -0.000 0.000 0.257 100 I C 1.641 177.494 176.117 -0.440 0.000 1.184 100 I CA 0.772 61.887 61.300 -0.308 0.000 1.451 100 I CB -0.032 37.710 38.000 -0.429 0.000 1.089 100 I HN 0.208 nan 8.210 nan 0.000 0.441 101 W N 1.403 122.612 121.300 -0.152 0.000 3.132 101 W HA 0.188 4.848 4.660 -0.000 0.000 0.364 101 W C 1.416 177.875 176.519 -0.099 0.000 1.129 101 W CA -0.496 56.779 57.345 -0.116 0.000 1.815 101 W CB 0.202 29.581 29.460 -0.135 0.000 1.099 101 W HN 0.039 nan 8.180 nan 0.000 0.605 102 D N -0.305 120.125 120.400 0.051 0.000 2.144 102 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 102 D C 2.383 178.690 176.300 0.011 0.000 0.978 102 D CA 1.696 55.715 54.000 0.033 0.000 0.833 102 D CB -0.768 40.029 40.800 -0.004 0.000 0.961 102 D HN 0.232 nan 8.370 nan 0.000 0.470 103 G N 0.693 109.458 108.800 -0.059 0.000 2.421 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 103 G C 1.433 176.217 174.900 -0.194 0.000 1.171 103 G CA 0.601 45.630 45.100 -0.118 0.000 0.775 103 G HN 0.271 nan 8.290 nan 0.000 0.543 104 N N 0.190 118.766 118.700 -0.206 0.000 2.398 104 N HA 0.184 4.924 4.740 -0.000 0.000 0.188 104 N C 1.809 177.379 175.510 0.101 0.000 1.122 104 N CA 0.615 53.435 53.050 -0.383 0.000 0.866 104 N CB 0.407 38.778 38.487 -0.194 0.000 0.970 104 N HN 0.299 nan 8.380 nan 0.000 0.462 105 G N -0.313 108.578 108.800 0.152 0.000 3.159 105 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.232 105 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.232 105 G C 0.285 175.272 174.900 0.146 0.000 1.116 105 G CA -0.287 44.918 45.100 0.175 0.000 0.767 105 G HN 0.307 nan 8.290 nan 0.000 0.547 106 S N -0.024 115.760 115.700 0.140 0.000 2.568 106 S HA 0.179 4.649 4.470 -0.000 0.000 0.282 106 S C 1.232 175.911 174.600 0.131 0.000 1.338 106 S CA -0.127 58.144 58.200 0.119 0.000 1.045 106 S CB 1.809 65.074 63.200 0.107 0.000 0.873 106 S HN 0.044 nan 8.310 nan 0.000 0.516 107 K N 1.088 121.538 120.400 0.084 0.000 2.280 107 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 107 K C 1.973 178.609 176.600 0.059 0.000 1.047 107 K CA 1.803 58.126 56.287 0.059 0.000 0.942 107 K CB -0.274 32.249 32.500 0.039 0.000 0.739 107 K HN 0.861 nan 8.250 nan 0.000 0.457 108 E N -1.300 118.950 120.200 0.083 0.000 2.076 108 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 108 E C 1.696 178.352 176.600 0.094 0.000 0.979 108 E CA 0.692 57.137 56.400 0.076 0.000 0.807 108 E CB -0.194 29.555 29.700 0.082 0.000 0.761 108 E HN 0.334 nan 8.360 nan 0.000 0.454 109 F N 1.403 121.363 119.950 0.017 0.000 2.113 109 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 109 F C 1.917 177.725 175.800 0.014 0.000 1.103 109 F CA 1.149 59.163 58.000 0.023 0.000 1.248 109 F CB -0.140 38.885 39.000 0.040 0.000 0.999 109 F HN -0.009 nan 8.300 nan 0.000 0.475 110 L N 0.135 121.413 121.223 0.091 0.000 2.013 110 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 110 L C 2.374 179.167 176.870 -0.128 0.000 1.073 110 L CA 1.980 56.805 54.840 -0.024 0.000 0.753 110 L CB -0.892 41.179 42.059 0.020 0.000 0.890 110 L HN 0.182 nan 8.230 nan 0.000 0.432 111 E N -0.098 120.052 120.200 -0.084 0.000 2.153 111 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 111 E C 2.133 178.662 176.600 -0.119 0.000 0.988 111 E CA 0.907 57.258 56.400 -0.081 0.000 0.811 111 E CB -0.039 29.637 29.700 -0.040 0.000 0.746 111 E HN 0.357 nan 8.360 nan 0.000 0.466 112 K N 1.253 121.545 120.400 -0.181 0.000 2.097 112 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 112 K C 1.730 178.162 176.600 -0.280 0.000 1.049 112 K CA 1.419 57.570 56.287 -0.226 0.000 0.933 112 K CB 0.200 32.528 32.500 -0.286 0.000 0.717 112 K HN 0.128 nan 8.250 nan 0.000 0.442 113 V N -2.449 117.236 119.914 -0.382 0.000 3.421 113 V HA 0.388 4.508 4.120 -0.000 0.000 0.316 113 V C 0.626 176.626 176.094 -0.157 0.000 1.347 113 V CA 0.147 62.269 62.300 -0.298 0.000 1.183 113 V CB -0.287 31.304 31.823 -0.387 0.000 1.092 113 V HN 0.385 nan 8.190 nan 0.000 0.433 114 G N 1.221 109.949 108.800 -0.120 0.000 2.147 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G C 0.047 174.929 174.900 -0.030 0.000 1.005 114 G CA 0.458 45.525 45.100 -0.055 0.000 0.713 114 G HN 0.641 nan 8.290 nan 0.000 0.515 115 L N 0.493 121.657 121.223 -0.097 0.000 3.141 115 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 115 L C 2.052 178.758 176.870 -0.274 0.000 1.312 115 L CA 0.165 54.882 54.840 -0.204 0.000 1.012 115 L CB 0.391 42.336 42.059 -0.189 0.000 1.408 115 L HN 0.195 nan 8.230 nan 0.000 0.559 116 G N -0.555 108.169 108.800 -0.127 0.000 2.509 116 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 116 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 116 G C 1.209 176.069 174.900 -0.067 0.000 1.124 116 G CA 0.669 45.722 45.100 -0.077 0.000 0.776 116 G HN 0.749 nan 8.290 nan 0.000 0.547 117 H N -0.992 118.080 119.070 0.003 0.000 2.556 117 H HA 0.324 4.880 4.556 -0.000 0.000 0.268 117 H C 1.109 176.446 175.328 0.015 0.000 0.996 117 H CA -0.133 55.919 56.048 0.006 0.000 1.157 117 H CB 0.084 29.846 29.762 0.001 0.000 1.355 117 H HN 0.079 nan 8.280 nan 0.000 0.597 118 R N 1.798 122.107 120.500 -0.319 0.000 2.540 118 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 118 R C 0.073 176.345 176.300 -0.047 0.000 0.980 118 R CA -0.931 55.077 56.100 -0.152 0.000 0.966 118 R CB 1.649 31.820 30.300 -0.215 0.000 1.106 118 R HN 0.477 nan 8.270 nan 0.000 0.480 119 R N 0.543 121.046 120.500 0.005 0.000 2.582 119 R HA 0.114 4.454 4.340 -0.000 0.000 0.271 119 R C -0.136 176.182 176.300 0.030 0.000 1.078 119 R CA -0.512 55.601 56.100 0.021 0.000 1.127 119 R CB 0.667 30.986 30.300 0.032 0.000 1.038 119 R HN 0.531 nan 8.270 nan 0.000 0.500 120 E N 0.451 120.673 120.200 0.036 0.000 2.529 120 E HA 0.017 4.367 4.350 -0.000 0.000 0.259 120 E C 0.529 177.167 176.600 0.064 0.000 0.966 120 E CA 1.430 57.861 56.400 0.050 0.000 0.937 120 E CB 0.176 29.905 29.700 0.047 0.000 0.923 120 E HN 0.845 nan 8.360 nan 0.000 0.468 121 G N 4.253 113.102 108.800 0.082 0.000 2.234 121 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 121 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 121 G C 0.119 175.089 174.900 0.116 0.000 0.997 121 G CA 0.138 45.297 45.100 0.098 0.000 0.623 121 G HN 0.686 nan 8.290 nan 0.000 0.514 122 D N 1.488 121.947 120.400 0.098 0.000 2.435 122 D HA 0.410 5.050 4.640 -0.000 0.000 0.230 122 D C 1.894 178.239 176.300 0.075 0.000 1.215 122 D CA -0.327 53.738 54.000 0.108 0.000 0.947 122 D CB -0.174 40.684 40.800 0.097 0.000 1.048 122 D HN 0.315 nan 8.370 nan 0.000 0.512 123 L N 2.580 123.838 121.223 0.059 0.000 2.376 123 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 123 L C 1.619 178.401 176.870 -0.147 0.000 1.133 123 L CA 0.548 55.375 54.840 -0.021 0.000 0.816 123 L CB -0.725 41.290 42.059 -0.074 0.000 0.933 123 L HN 0.622 nan 8.230 nan 0.000 0.449 124 G N 0.044 108.722 108.800 -0.202 0.000 2.526 124 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.250 124 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.250 124 G C -2.612 171.604 174.900 -1.141 0.000 1.289 124 G CA -0.416 44.308 45.100 -0.626 0.000 0.947 124 G HN -0.032 nan 8.290 nan 0.000 0.517 125 P HA 0.346 nan 4.420 nan 0.000 0.226 125 P C 0.849 177.788 177.300 -0.602 0.000 1.783 125 P CA 0.572 62.876 63.100 -1.326 0.000 0.980 125 P CB -0.287 30.578 31.700 -1.391 0.000 1.967 126 V N -1.365 118.242 119.914 -0.511 0.000 3.610 126 V HA 0.169 4.289 4.120 -0.000 0.000 0.285 126 V C 1.531 177.368 176.094 -0.429 0.000 1.012 126 V CA -0.445 61.550 62.300 -0.508 0.000 0.975 126 V CB -0.829 30.659 31.823 -0.560 0.000 1.247 126 V HN 0.091 nan 8.190 nan 0.000 0.424 127 Y N 1.568 121.600 120.300 -0.447 0.000 1.788 127 Y HA -0.364 4.186 4.550 -0.000 0.000 0.174 127 Y C 2.724 178.118 175.900 -0.843 0.000 1.066 127 Y CA 3.022 60.653 58.100 -0.782 0.000 0.851 127 Y CB -1.971 35.729 38.460 -1.267 0.000 0.703 127 Y HN 0.797 nan 8.280 nan 0.000 0.602 128 G N -1.321 107.141 108.800 -0.564 0.000 2.505 128 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 128 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 128 G C 1.614 176.467 174.900 -0.079 0.000 1.145 128 G CA 1.239 46.128 45.100 -0.352 0.000 0.761 128 G HN 0.471 nan 8.290 nan 0.000 0.571 129 F N 1.075 120.912 119.950 -0.189 0.000 2.102 129 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 129 F C 2.941 178.742 175.800 0.002 0.000 1.105 129 F CA 1.900 59.867 58.000 -0.055 0.000 1.239 129 F CB -0.001 38.891 39.000 -0.180 0.000 0.991 129 F HN 0.075 nan 8.300 nan 0.000 0.474 130 Q N -0.415 119.460 119.800 0.124 0.000 2.079 130 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 130 Q C 2.085 178.287 176.000 0.338 0.000 0.974 130 Q CA 1.606 57.524 55.803 0.192 0.000 0.840 130 Q CB -1.063 27.832 28.738 0.262 0.000 0.898 130 Q HN 0.534 nan 8.270 nan 0.000 0.430 131 W N 1.318 122.645 121.300 0.045 0.000 2.338 131 W HA -0.133 4.527 4.660 -0.000 0.000 0.304 131 W C 1.960 178.433 176.519 -0.077 0.000 1.212 131 W CA 0.962 58.325 57.345 0.031 0.000 1.264 131 W CB -0.204 29.277 29.460 0.035 0.000 1.142 131 W HN 0.157 nan 8.180 nan 0.000 0.512 132 R N -1.787 118.709 120.500 -0.008 0.000 2.335 132 R HA 0.099 4.439 4.340 -0.000 0.000 0.210 132 R C 0.279 176.145 176.300 -0.723 0.000 0.892 132 R CA 0.615 56.493 56.100 -0.369 0.000 1.048 132 R CB -0.439 29.550 30.300 -0.518 0.000 1.067 132 R HN 0.297 nan 8.270 nan 0.000 0.524 133 H N -0.936 117.974 119.070 -0.266 0.000 2.750 133 H HA 0.153 4.709 4.556 -0.000 0.000 0.239 133 H C -0.605 174.483 175.328 -0.401 0.000 1.210 133 H CA -1.006 54.775 56.048 -0.445 0.000 0.936 133 H CB -0.303 28.903 29.762 -0.925 0.000 2.074 133 H HN -0.072 nan 8.280 nan 0.000 0.622 134 F N 2.252 122.101 119.950 -0.169 0.000 2.612 134 F HA 0.238 4.765 4.527 -0.000 0.000 0.389 134 F C 1.524 177.320 175.800 -0.005 0.000 1.055 134 F CA 2.199 60.169 58.000 -0.049 0.000 1.232 134 F CB 0.436 39.445 39.000 0.015 0.000 1.044 134 F HN 0.559 nan 8.300 nan 0.000 0.560 135 G N 3.243 111.931 108.800 -0.187 0.000 2.258 135 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.233 135 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.233 135 G C 0.360 175.292 174.900 0.054 0.000 1.006 135 G CA -0.019 45.095 45.100 0.022 0.000 0.620 135 G HN 1.335 nan 8.290 nan 0.000 0.511 136 A N 0.466 123.326 122.820 0.067 0.000 2.406 136 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 136 A C 0.543 178.276 177.584 0.249 0.000 1.082 136 A CA 0.841 52.966 52.037 0.147 0.000 0.786 136 A CB 0.272 19.328 19.000 0.093 0.000 1.029 136 A HN 0.700 nan 8.150 nan 0.000 0.495 137 E N 0.358 120.693 120.200 0.225 0.000 2.259 137 E HA 0.230 4.580 4.350 -0.000 0.000 0.281 137 E C -1.488 175.267 176.600 0.257 0.000 1.037 137 E CA -0.150 56.362 56.400 0.187 0.000 0.854 137 E CB 0.386 30.164 29.700 0.129 0.000 1.051 137 E HN 0.553 nan 8.360 nan 0.000 0.409 138 Y N 4.117 124.394 120.300 -0.038 0.000 2.320 138 Y HA 0.124 4.674 4.550 -0.000 0.000 0.334 138 Y C 0.918 176.808 175.900 -0.016 0.000 1.055 138 Y CA 0.133 58.119 58.100 -0.189 0.000 1.143 138 Y CB 1.305 39.397 38.460 -0.614 0.000 1.193 138 Y HN 0.646 nan 8.280 nan 0.000 0.477 139 T N 0.539 114.891 114.554 -0.336 0.000 3.348 139 T HA 0.253 4.603 4.350 -0.000 0.000 0.233 139 T C -0.187 174.289 174.700 -0.375 0.000 0.960 139 T CA 0.773 62.738 62.100 -0.225 0.000 1.343 139 T CB 0.039 68.815 68.868 -0.153 0.000 1.068 139 T HN 0.617 nan 8.240 nan 0.000 0.410 140 D N -0.281 119.798 120.400 -0.536 0.000 2.812 140 D HA 0.619 5.259 4.640 -0.000 0.000 0.318 140 D C 0.867 176.945 176.300 -0.370 0.000 1.234 140 D CA -0.293 53.495 54.000 -0.354 0.000 0.989 140 D CB 0.887 41.628 40.800 -0.098 0.000 1.442 140 D HN 0.315 nan 8.370 nan 0.000 0.537 141 A N -0.710 122.100 122.820 -0.016 0.000 2.168 141 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 141 A C 0.904 178.532 177.584 0.073 0.000 1.152 141 A CA 1.053 53.163 52.037 0.122 0.000 0.716 141 A CB -0.507 18.596 19.000 0.172 0.000 0.794 141 A HN 0.448 nan 8.150 nan 0.000 0.465 142 D N 0.003 120.387 120.400 -0.027 0.000 2.350 142 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 142 D C 1.183 177.372 176.300 -0.185 0.000 1.031 142 D CA 0.558 54.522 54.000 -0.060 0.000 0.861 142 D CB -0.191 40.581 40.800 -0.048 0.000 0.926 142 D HN 0.367 nan 8.370 nan 0.000 0.520 143 G N 0.744 109.346 108.800 -0.330 0.000 2.559 143 G HA2 0.009 3.969 3.960 -0.000 0.000 0.235 143 G HA3 0.009 3.969 3.960 -0.000 0.000 0.235 143 G C -0.296 174.044 174.900 -0.933 0.000 1.266 143 G CA -0.214 44.470 45.100 -0.692 0.000 0.847 143 G HN -0.035 nan 8.290 nan 0.000 0.583 144 D N 0.241 120.193 120.400 -0.746 0.000 2.380 144 D HA 0.302 4.942 4.640 -0.000 0.000 0.230 144 D C -0.112 175.850 176.300 -0.564 0.000 1.154 144 D CA -0.447 53.254 54.000 -0.498 0.000 0.859 144 D CB 0.356 41.006 40.800 -0.250 0.000 1.045 144 D HN 0.303 nan 8.370 nan 0.000 0.495 145 Y N 2.023 122.226 120.300 -0.161 0.000 2.481 145 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 145 Y C 1.089 176.809 175.900 -0.301 0.000 1.151 145 Y CA -0.568 57.327 58.100 -0.343 0.000 1.238 145 Y CB -0.212 37.810 38.460 -0.731 0.000 1.179 145 Y HN 0.253 nan 8.280 nan 0.000 0.524 146 K N 1.043 121.447 120.400 0.007 0.000 2.491 146 K HA 0.178 4.498 4.320 -0.000 0.000 0.279 146 K C 1.259 177.928 176.600 0.115 0.000 1.026 146 K CA 1.275 57.635 56.287 0.121 0.000 1.070 146 K CB -0.197 32.347 32.500 0.074 0.000 0.887 146 K HN 0.579 nan 8.250 nan 0.000 0.481 147 G N 3.248 112.149 108.800 0.168 0.000 2.162 147 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 147 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 147 G C -0.411 174.564 174.900 0.125 0.000 0.976 147 G CA 0.542 45.714 45.100 0.120 0.000 0.655 147 G HN 0.596 nan 8.290 nan 0.000 0.533 148 K N 0.128 120.631 120.400 0.172 0.000 2.164 148 K HA 0.621 4.941 4.320 -0.000 0.000 0.258 148 K C 0.789 177.498 176.600 0.182 0.000 0.951 148 K CA -0.089 56.286 56.287 0.146 0.000 0.844 148 K CB 1.845 34.422 32.500 0.128 0.000 1.099 148 K HN 1.364 nan 8.250 nan 0.000 0.435 149 G N 0.234 109.107 108.800 0.122 0.000 2.782 149 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 149 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 149 G C -0.819 174.141 174.900 0.101 0.000 1.372 149 G CA -0.927 44.237 45.100 0.107 0.000 0.862 149 G HN 0.377 nan 8.290 nan 0.000 0.547 150 V N 1.031 121.014 119.914 0.115 0.000 2.406 150 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 150 V C 0.289 176.398 176.094 0.024 0.000 1.043 150 V CA 0.189 62.532 62.300 0.073 0.000 0.915 150 V CB 1.625 33.491 31.823 0.072 0.000 0.988 150 V HN 0.766 nan 8.190 nan 0.000 0.466 151 D N 4.136 124.528 120.400 -0.013 0.000 2.483 151 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 151 D C 1.193 177.473 176.300 -0.033 0.000 1.173 151 D CA 0.048 54.017 54.000 -0.053 0.000 0.964 151 D CB 0.904 41.671 40.800 -0.056 0.000 1.046 151 D HN 0.606 nan 8.370 nan 0.000 0.517 152 Q N 1.467 121.256 119.800 -0.018 0.000 2.096 152 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 152 Q C 1.721 177.684 176.000 -0.062 0.000 0.982 152 Q CA 0.883 56.664 55.803 -0.035 0.000 0.850 152 Q CB 0.124 28.846 28.738 -0.026 0.000 0.901 152 Q HN 0.415 nan 8.270 nan 0.000 0.422 153 L N 1.037 122.220 121.223 -0.066 0.000 1.989 153 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 153 L C 2.389 179.207 176.870 -0.086 0.000 1.071 153 L CA 2.044 56.826 54.840 -0.096 0.000 0.749 153 L CB -0.604 41.432 42.059 -0.038 0.000 0.890 153 L HN 0.144 nan 8.230 nan 0.000 0.431 154 Q N -0.569 119.198 119.800 -0.054 0.000 2.170 154 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 154 Q C 2.335 178.301 176.000 -0.056 0.000 0.976 154 Q CA 1.581 57.355 55.803 -0.048 0.000 0.858 154 Q CB -0.315 28.406 28.738 -0.029 0.000 0.907 154 Q HN 0.364 nan 8.270 nan 0.000 0.433 155 R N -0.649 119.820 120.500 -0.052 0.000 2.096 155 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 155 R C 1.929 178.191 176.300 -0.062 0.000 1.127 155 R CA 1.486 57.558 56.100 -0.047 0.000 0.968 155 R CB -0.875 29.402 30.300 -0.038 0.000 0.861 155 R HN 0.238 nan 8.270 nan 0.000 0.440 156 V N 0.878 120.740 119.914 -0.086 0.000 2.295 156 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 156 V C 2.292 178.291 176.094 -0.158 0.000 1.049 156 V CA 1.689 63.915 62.300 -0.123 0.000 1.024 156 V CB -0.450 31.252 31.823 -0.201 0.000 0.648 156 V HN 0.238 nan 8.190 nan 0.000 0.447 157 I N 0.313 120.792 120.570 -0.153 0.000 2.127 157 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 157 I C 2.337 178.400 176.117 -0.091 0.000 1.075 157 I CA 1.811 63.032 61.300 -0.132 0.000 1.334 157 I CB -1.413 36.528 38.000 -0.097 0.000 1.040 157 I HN 0.345 nan 8.210 nan 0.000 0.405 158 D N 0.558 120.917 120.400 -0.069 0.000 2.123 158 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 158 D C 2.189 178.459 176.300 -0.051 0.000 0.992 158 D CA 1.609 55.578 54.000 -0.052 0.000 0.833 158 D CB -0.329 40.447 40.800 -0.040 0.000 0.954 158 D HN 0.294 nan 8.370 nan 0.000 0.455 159 T N 0.815 115.336 114.554 -0.055 0.000 2.777 159 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 159 T C 2.220 176.887 174.700 -0.056 0.000 1.040 159 T CA 0.402 62.473 62.100 -0.048 0.000 1.141 159 T CB -0.119 68.726 68.868 -0.039 0.000 0.868 159 T HN 0.159 nan 8.240 nan 0.000 0.444 160 I N 0.679 121.205 120.570 -0.072 0.000 2.286 160 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 160 I C 2.436 178.516 176.117 -0.063 0.000 1.115 160 I CA 1.355 62.611 61.300 -0.075 0.000 1.392 160 I CB -0.215 37.724 38.000 -0.102 0.000 1.065 160 I HN 0.212 nan 8.210 nan 0.000 0.418 161 K N 0.289 120.654 120.400 -0.059 0.000 2.116 161 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 161 K C 1.506 178.081 176.600 -0.041 0.000 1.052 161 K CA 0.957 57.215 56.287 -0.047 0.000 0.952 161 K CB 0.036 32.509 32.500 -0.044 0.000 0.729 161 K HN 0.295 nan 8.250 nan 0.000 0.446 162 N N 0.097 118.773 118.700 -0.040 0.000 2.294 162 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 162 N C -0.146 175.342 175.510 -0.036 0.000 1.107 162 N CA 0.439 53.468 53.050 -0.035 0.000 0.884 162 N CB 0.639 39.108 38.487 -0.030 0.000 1.030 162 N HN 0.038 nan 8.380 nan 0.000 0.482 163 N N 0.529 119.204 118.700 -0.042 0.000 2.679 163 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 163 N C -2.184 173.292 175.510 -0.058 0.000 1.537 163 N CA -1.133 51.891 53.050 -0.044 0.000 0.793 163 N CB 0.958 39.424 38.487 -0.035 0.000 1.391 163 N HN -0.161 nan 8.380 nan 0.000 0.524 164 P HA -0.168 nan 4.420 nan 0.000 0.217 164 P C 0.916 178.124 177.300 -0.154 0.000 1.148 164 P CA 1.469 64.505 63.100 -0.106 0.000 0.828 164 P CB -0.037 31.599 31.700 -0.106 0.000 0.783 165 T N -4.211 110.266 114.554 -0.130 0.000 3.148 165 T HA -0.018 4.332 4.350 -0.000 0.000 0.253 165 T C 0.769 175.415 174.700 -0.089 0.000 1.134 165 T CA -0.316 61.699 62.100 -0.142 0.000 1.051 165 T CB -0.791 68.021 68.868 -0.092 0.000 0.959 165 T HN 0.096 nan 8.240 nan 0.000 0.525 166 D N 1.521 121.882 120.400 -0.066 0.000 2.449 166 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 166 D C 0.471 176.765 176.300 -0.010 0.000 1.149 166 D CA 0.047 54.029 54.000 -0.030 0.000 0.878 166 D CB 0.679 41.465 40.800 -0.023 0.000 1.198 166 D HN 0.310 nan 8.370 nan 0.000 0.446 167 R N 2.303 122.812 120.500 0.016 0.000 2.552 167 R HA 0.143 4.483 4.340 -0.000 0.000 0.314 167 R C 0.313 176.643 176.300 0.050 0.000 1.041 167 R CA -0.155 55.976 56.100 0.050 0.000 1.076 167 R CB 0.539 30.872 30.300 0.055 0.000 1.290 167 R HN 0.151 nan 8.270 nan 0.000 0.563 168 R N 0.271 120.792 120.500 0.036 0.000 2.629 168 R HA 0.273 4.613 4.340 -0.000 0.000 0.386 168 R C -0.174 176.156 176.300 0.049 0.000 1.071 168 R CA -0.056 56.061 56.100 0.028 0.000 1.104 168 R CB 0.420 30.720 30.300 0.001 0.000 1.370 168 R HN 0.070 nan 8.270 nan 0.000 0.574 169 I N 2.245 122.869 120.570 0.089 0.000 2.366 169 I HA 0.077 4.247 4.170 -0.000 0.000 0.302 169 I C -0.263 175.983 176.117 0.215 0.000 1.194 169 I CA 0.353 61.735 61.300 0.136 0.000 1.667 169 I CB -0.236 37.866 38.000 0.170 0.000 1.501 169 I HN -0.023 nan 8.210 nan 0.000 0.776 170 I N 5.381 126.039 120.570 0.147 0.000 2.493 170 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 170 I C -0.413 175.787 176.117 0.138 0.000 0.998 170 I CA -0.946 60.456 61.300 0.169 0.000 1.137 170 I CB 2.028 40.078 38.000 0.083 0.000 1.310 170 I HN 0.222 nan 8.210 nan 0.000 0.445 171 L N 5.124 126.453 121.223 0.176 0.000 2.377 171 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 171 L C -0.530 176.424 176.870 0.140 0.000 0.991 171 L CA 0.218 55.074 54.840 0.027 0.000 0.851 171 L CB 1.355 43.356 42.059 -0.096 0.000 1.218 171 L HN 0.634 nan 8.230 nan 0.000 0.420 172 S N 2.987 118.800 115.700 0.189 0.000 2.526 172 S HA 0.850 5.320 4.470 -0.000 0.000 0.293 172 S C 0.396 175.326 174.600 0.550 0.000 1.092 172 S CA 0.122 58.563 58.200 0.402 0.000 0.980 172 S CB 1.880 65.262 63.200 0.302 0.000 1.048 172 S HN 0.820 nan 8.310 nan 0.000 0.483 173 A N 3.627 126.841 122.820 0.656 0.000 2.382 173 A HA 0.285 4.605 4.320 -0.000 0.000 0.228 173 A C 0.332 178.166 177.584 0.417 0.000 1.217 173 A CA -0.491 51.878 52.037 0.552 0.000 0.923 173 A CB 0.001 19.277 19.000 0.460 0.000 0.979 173 A HN 0.824 nan 8.150 nan 0.000 0.515 174 W N 1.994 123.476 121.300 0.304 0.000 2.368 174 W HA 0.293 4.953 4.660 -0.000 0.000 0.316 174 W C -0.846 175.843 176.519 0.283 0.000 1.375 174 W CA 0.135 57.615 57.345 0.225 0.000 1.261 174 W CB 0.449 30.036 29.460 0.212 0.000 1.298 174 W HN 0.256 nan 8.180 nan 0.000 0.539 175 N N 7.753 126.252 118.700 -0.336 0.000 2.607 175 N HA 0.194 4.934 4.740 -0.000 0.000 0.271 175 N C -2.120 173.121 175.510 -0.448 0.000 1.142 175 N CA -1.618 51.289 53.050 -0.239 0.000 0.810 175 N CB 1.708 39.971 38.487 -0.372 0.000 1.306 175 N HN 0.041 nan 8.380 nan 0.000 0.536 176 P HA -0.166 nan 4.420 nan 0.000 0.217 176 P C 1.204 178.393 177.300 -0.184 0.000 1.148 176 P CA 1.273 64.226 63.100 -0.246 0.000 0.828 176 P CB 0.533 32.225 31.700 -0.013 0.000 0.783 177 K N -0.462 119.849 120.400 -0.148 0.000 2.103 177 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 177 K C 1.063 177.561 176.600 -0.170 0.000 1.052 177 K CA 1.461 57.673 56.287 -0.124 0.000 0.945 177 K CB -0.248 32.198 32.500 -0.090 0.000 0.722 177 K HN -0.022 nan 8.250 nan 0.000 0.443 178 D N 0.823 121.077 120.400 -0.243 0.000 2.348 178 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 178 D C 1.781 177.905 176.300 -0.293 0.000 0.998 178 D CA 0.208 54.045 54.000 -0.272 0.000 0.873 178 D CB 0.123 40.725 40.800 -0.331 0.000 0.925 178 D HN 0.183 nan 8.370 nan 0.000 0.524 179 L N 1.578 122.608 121.223 -0.322 0.000 2.010 179 L HA -0.192 4.148 4.340 -0.000 0.000 0.219 179 L C -0.371 176.375 176.870 -0.207 0.000 1.077 179 L CA 1.668 56.316 54.840 -0.319 0.000 0.773 179 L CB -2.005 39.848 42.059 -0.344 0.000 0.892 179 L HN 0.144 nan 8.230 nan 0.000 0.436 180 P HA -0.169 nan 4.420 nan 0.000 0.223 180 P C 1.594 178.835 177.300 -0.099 0.000 1.144 180 P CA 1.468 64.508 63.100 -0.100 0.000 0.783 180 P CB 0.021 31.677 31.700 -0.073 0.000 0.771 181 L N -2.210 118.925 121.223 -0.146 0.000 2.558 181 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 181 L C 1.516 178.258 176.870 -0.214 0.000 1.128 181 L CA 0.066 54.815 54.840 -0.152 0.000 0.868 181 L CB -0.399 41.540 42.059 -0.200 0.000 1.006 181 L HN -0.038 nan 8.230 nan 0.000 0.454 182 M N -0.545 118.924 119.600 -0.218 0.000 2.233 182 M HA 0.247 4.727 4.480 -0.000 0.000 0.355 182 M C 1.327 177.581 176.300 -0.077 0.000 1.191 182 M CA -0.223 54.948 55.300 -0.215 0.000 1.101 182 M CB 1.782 34.225 32.600 -0.262 0.000 1.592 182 M HN 0.005 nan 8.290 nan 0.000 0.461 183 A N 3.461 126.272 122.820 -0.016 0.000 1.972 183 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 183 A C 0.452 178.211 177.584 0.291 0.000 1.169 183 A CA 1.368 53.514 52.037 0.182 0.000 0.635 183 A CB 0.088 19.233 19.000 0.241 0.000 0.810 183 A HN 0.621 nan 8.150 nan 0.000 0.446 184 L N -1.366 119.949 121.223 0.153 0.000 2.526 184 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 184 L C -2.950 173.955 176.870 0.059 0.000 0.943 184 L CA -1.803 53.155 54.840 0.197 0.000 0.859 184 L CB 2.054 44.315 42.059 0.336 0.000 1.313 184 L HN -0.158 nan 8.230 nan 0.000 0.406 185 P HA 0.306 nan 4.420 nan 0.000 0.271 185 P C -2.582 174.782 177.300 0.106 0.000 1.218 185 P CA -1.006 62.107 63.100 0.023 0.000 0.780 185 P CB -0.043 31.741 31.700 0.141 0.000 0.901 186 P HA -0.017 nan 4.420 nan 0.000 0.264 186 P C 0.204 177.742 177.300 0.397 0.000 1.193 186 P CA 0.332 63.454 63.100 0.036 0.000 0.763 186 P CB 0.184 31.941 31.700 0.094 0.000 0.810 187 C N 1.542 121.120 119.300 0.464 0.000 2.602 187 C HA -0.017 4.443 4.460 -0.000 0.000 0.282 187 C C 1.152 176.370 174.990 0.379 0.000 1.313 187 C CA 0.442 59.710 59.018 0.417 0.000 1.699 187 C CB -1.725 26.293 27.740 0.463 0.000 2.124 187 C HN 0.683 nan 8.230 nan 0.000 0.509 188 H N 1.092 120.425 119.070 0.439 0.000 3.008 188 H HA 0.404 4.960 4.556 -0.000 0.000 0.268 188 H C 0.999 176.610 175.328 0.472 0.000 1.323 188 H CA -0.294 55.937 56.048 0.306 0.000 1.401 188 H CB -0.232 29.713 29.762 0.305 0.000 1.556 188 H HN 0.480 nan 8.280 nan 0.000 0.502 189 M N 1.632 121.477 119.600 0.409 0.000 2.476 189 M HA 0.157 4.637 4.480 -0.000 0.000 0.262 189 M C -0.517 176.160 176.300 0.629 0.000 1.079 189 M CA 0.601 56.216 55.300 0.526 0.000 1.104 189 M CB -0.220 32.639 32.600 0.432 0.000 1.409 189 M HN 0.551 nan 8.290 nan 0.000 0.467 190 F N -0.282 119.860 119.950 0.320 0.000 2.952 190 F HA 0.526 5.053 4.527 -0.000 0.000 0.329 190 F C -1.953 173.915 175.800 0.112 0.000 1.137 190 F CA -1.868 56.274 58.000 0.237 0.000 0.889 190 F CB 0.434 39.531 39.000 0.162 0.000 1.335 190 F HN 0.218 nan 8.300 nan 0.000 0.449 191 C N 1.261 120.483 119.300 -0.129 0.000 3.173 191 C HA 0.861 5.321 4.460 -0.000 0.000 0.310 191 C C -1.424 173.527 174.990 -0.065 0.000 1.306 191 C CA -0.482 58.312 59.018 -0.373 0.000 1.426 191 C CB 1.432 28.980 27.740 -0.320 0.000 1.800 191 C HN 1.312 nan 8.230 nan 0.000 0.470 192 Q N 0.913 120.606 119.800 -0.178 0.000 2.356 192 Q HA 0.732 5.072 4.340 -0.000 0.000 0.270 192 Q C -1.893 173.987 176.000 -0.201 0.000 1.058 192 Q CA -0.365 55.429 55.803 -0.014 0.000 0.802 192 Q CB 1.471 30.309 28.738 0.167 0.000 1.303 192 Q HN 0.713 nan 8.270 nan 0.000 0.444 193 F N 2.660 122.697 119.950 0.145 0.000 2.425 193 F HA 0.594 5.121 4.527 -0.000 0.000 0.331 193 F C -0.525 175.400 175.800 0.207 0.000 1.085 193 F CA -0.674 57.418 58.000 0.154 0.000 1.028 193 F CB 1.282 40.336 39.000 0.090 0.000 1.177 193 F HN 0.513 nan 8.300 nan 0.000 0.487 194 F N 2.054 122.141 119.950 0.229 0.000 2.569 194 F HA 0.742 5.269 4.527 -0.000 0.000 0.312 194 F C -1.633 174.247 175.800 0.133 0.000 1.109 194 F CA -0.977 57.109 58.000 0.144 0.000 0.919 194 F CB 1.455 40.515 39.000 0.100 0.000 1.211 194 F HN 0.127 nan 8.300 nan 0.000 0.446 195 V N 4.372 124.009 119.914 -0.461 0.000 2.409 195 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 195 V C -0.452 175.409 176.094 -0.388 0.000 1.020 195 V CA -0.723 61.426 62.300 -0.253 0.000 0.848 195 V CB 1.401 33.118 31.823 -0.178 0.000 0.990 195 V HN 0.811 nan 8.190 nan 0.000 0.430 196 S N 5.825 121.493 115.700 -0.052 0.000 2.475 196 S HA 0.591 5.061 4.470 -0.000 0.000 0.281 196 S C -0.017 174.564 174.600 -0.031 0.000 1.198 196 S CA -0.486 57.730 58.200 0.026 0.000 1.063 196 S CB 0.673 63.944 63.200 0.119 0.000 0.972 196 S HN 0.506 nan 8.310 nan 0.000 0.486 197 L N 3.755 124.955 121.223 -0.039 0.000 2.452 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 197 L C -2.059 174.802 176.870 -0.015 0.000 1.188 197 L CA -1.917 52.903 54.840 -0.034 0.000 0.821 197 L CB -0.326 41.713 42.059 -0.034 0.000 1.102 197 L HN 0.334 nan 8.230 nan 0.000 0.470 198 P HA 0.114 nan 4.420 nan 0.000 0.264 198 P C -2.191 175.107 177.300 -0.004 0.000 1.193 198 P CA -0.592 62.503 63.100 -0.008 0.000 0.763 198 P CB -0.097 31.600 31.700 -0.007 0.000 0.810 204 G N 0.778 109.580 108.800 0.002 0.000 2.683 204 G HA2 0.120 4.080 3.960 -0.000 0.000 0.213 204 G HA3 0.120 4.080 3.960 -0.000 0.000 0.213 204 G C 0.595 175.499 174.900 0.006 0.000 1.142 204 G CA 0.413 45.515 45.100 0.003 0.000 0.793 204 G HN 0.370 nan 8.290 nan 0.000 0.534 205 S N 0.371 116.075 115.700 0.007 0.000 2.576 205 S HA 0.238 4.708 4.470 -0.000 0.000 0.272 205 S C 0.304 174.910 174.600 0.009 0.000 1.352 205 S CA -0.061 58.145 58.200 0.010 0.000 1.021 205 S CB 0.957 64.162 63.200 0.010 0.000 0.887 205 S HN 0.290 nan 8.310 nan 0.000 0.542 206 K N 1.877 122.286 120.400 0.016 0.000 2.218 206 K HA 0.292 4.612 4.320 -0.000 0.000 0.276 206 K C -2.510 174.097 176.600 0.012 0.000 1.022 206 K CA -1.551 54.746 56.287 0.016 0.000 0.946 206 K CB 0.106 32.624 32.500 0.031 0.000 1.000 206 K HN 0.306 nan 8.250 nan 0.000 0.468 207 P HA 0.006 nan 4.420 nan 0.000 0.269 207 P C -0.973 176.336 177.300 0.016 0.000 1.215 207 P CA -0.002 63.096 63.100 -0.003 0.000 0.780 207 P CB 0.518 32.208 31.700 -0.017 0.000 0.898 208 K N 1.750 122.158 120.400 0.013 0.000 2.201 208 K HA 0.419 4.739 4.320 -0.000 0.000 0.278 208 K C -0.586 176.087 176.600 0.121 0.000 1.027 208 K CA -0.778 55.537 56.287 0.046 0.000 0.909 208 K CB 0.769 33.223 32.500 -0.077 0.000 1.062 208 K HN 0.281 nan 8.250 nan 0.000 0.465 209 L N 1.813 123.138 121.223 0.170 0.000 2.296 209 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 209 L C -0.847 176.201 176.870 0.297 0.000 1.023 209 L CA 0.270 55.241 54.840 0.218 0.000 0.812 209 L CB 1.667 43.825 42.059 0.166 0.000 1.223 209 L HN 0.503 nan 8.230 nan 0.000 0.421 210 S N 3.161 119.075 115.700 0.357 0.000 2.600 210 S HA 0.721 5.191 4.470 -0.000 0.000 0.300 210 S C -1.477 173.288 174.600 0.274 0.000 1.087 210 S CA -0.603 57.784 58.200 0.313 0.000 0.965 210 S CB 1.715 65.095 63.200 0.301 0.000 1.089 210 S HN 0.827 nan 8.310 nan 0.000 0.496 211 C N 2.975 122.378 119.300 0.173 0.000 2.608 211 C HA 0.741 5.201 4.460 -0.000 0.000 0.325 211 C C -1.242 173.749 174.990 0.001 0.000 1.147 211 C CA -0.626 58.377 59.018 -0.025 0.000 1.359 211 C CB -0.244 27.488 27.740 -0.014 0.000 1.912 211 C HN 0.945 nan 8.230 nan 0.000 0.466 212 L N 7.688 128.813 121.223 -0.162 0.000 2.333 212 L HA 0.721 5.061 4.340 -0.000 0.000 0.280 212 L C -0.674 176.003 176.870 -0.321 0.000 1.004 212 L CA -0.319 54.393 54.840 -0.213 0.000 0.820 212 L CB 1.399 43.363 42.059 -0.158 0.000 1.247 212 L HN 0.800 nan 8.230 nan 0.000 0.416 213 M N 5.038 124.425 119.600 -0.354 0.000 2.393 213 M HA 0.317 4.797 4.480 -0.000 0.000 0.316 213 M C -2.118 173.913 176.300 -0.448 0.000 1.087 213 M CA -0.498 54.494 55.300 -0.514 0.000 0.937 213 M CB 1.879 34.107 32.600 -0.619 0.000 1.668 213 M HN 0.677 nan 8.290 nan 0.000 0.438 214 Y N 3.344 123.237 120.300 -0.679 0.000 2.335 214 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 214 Y C -0.889 174.896 175.900 -0.192 0.000 0.977 214 Y CA -0.235 57.624 58.100 -0.402 0.000 1.114 214 Y CB 1.175 39.436 38.460 -0.331 0.000 1.182 214 Y HN 0.707 nan 8.280 nan 0.000 0.463 215 Q N 6.661 126.061 119.800 -0.667 0.000 2.348 215 Q HA 0.271 4.611 4.340 -0.000 0.000 0.265 215 Q C 0.780 176.498 176.000 -0.469 0.000 0.998 215 Q CA -0.695 54.913 55.803 -0.325 0.000 0.831 215 Q CB 1.031 29.675 28.738 -0.156 0.000 1.251 215 Q HN 0.988 nan 8.270 nan 0.000 0.456 216 R N 1.337 121.760 120.500 -0.128 0.000 2.092 216 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 216 R C 0.408 176.758 176.300 0.083 0.000 1.119 216 R CA 0.864 56.980 56.100 0.028 0.000 0.970 216 R CB 0.163 30.530 30.300 0.112 0.000 0.864 216 R HN 0.277 nan 8.270 nan 0.000 0.440 217 S N -0.299 115.478 115.700 0.128 0.000 2.594 217 S HA 0.483 4.952 4.470 -0.000 0.000 0.296 217 S C -1.415 173.296 174.600 0.185 0.000 1.124 217 S CA -0.900 57.442 58.200 0.237 0.000 1.011 217 S CB 1.548 64.929 63.200 0.302 0.000 1.016 217 S HN 0.367 nan 8.310 nan 0.000 0.485 218 C N 3.882 123.215 119.300 0.055 0.000 2.344 218 C HA 0.490 4.950 4.460 -0.000 0.000 0.326 218 C C -0.339 174.358 174.990 -0.489 0.000 1.201 218 C CA -1.179 57.763 59.018 -0.126 0.000 1.410 218 C CB 0.448 28.112 27.740 -0.125 0.000 2.070 218 C HN 0.875 nan 8.230 nan 0.000 0.445 219 D N 2.456 122.756 120.400 -0.166 0.000 2.453 219 D HA 0.198 4.838 4.640 -0.000 0.000 0.223 219 D C 0.854 177.201 176.300 0.079 0.000 1.183 219 D CA -0.252 53.732 54.000 -0.027 0.000 0.933 219 D CB 0.544 41.527 40.800 0.304 0.000 1.038 219 D HN 0.447 nan 8.370 nan 0.000 0.513 220 L N 3.219 124.456 121.223 0.024 0.000 2.079 220 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 220 L C 2.504 179.542 176.870 0.281 0.000 1.081 220 L CA 1.890 56.820 54.840 0.150 0.000 0.752 220 L CB -0.313 41.753 42.059 0.013 0.000 0.896 220 L HN 0.554 nan 8.230 nan 0.000 0.433 221 G N -0.874 108.087 108.800 0.268 0.000 2.433 221 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 221 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 221 G C 1.545 176.527 174.900 0.136 0.000 1.186 221 G CA 0.907 46.127 45.100 0.201 0.000 0.779 221 G HN 0.301 nan 8.290 nan 0.000 0.543 222 L N -0.280 121.023 121.223 0.134 0.000 2.362 222 L HA 0.265 4.605 4.340 -0.000 0.000 0.204 222 L C 3.052 179.957 176.870 0.058 0.000 1.060 222 L CA 0.665 55.536 54.840 0.052 0.000 0.827 222 L CB -0.322 41.725 42.059 -0.021 0.000 1.027 222 L HN 0.311 nan 8.230 nan 0.000 0.474 223 G N 0.032 108.889 108.800 0.096 0.000 2.424 223 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 223 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 223 G C 1.546 176.565 174.900 0.199 0.000 1.202 223 G CA 0.798 45.959 45.100 0.101 0.000 0.793 223 G HN 0.071 nan 8.290 nan 0.000 0.534 224 V N 2.327 122.375 119.914 0.224 0.000 2.317 224 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 224 V C 0.336 176.568 176.094 0.230 0.000 1.065 224 V CA 2.451 64.911 62.300 0.266 0.000 1.049 224 V CB -1.261 30.790 31.823 0.380 0.000 0.651 224 V HN 0.307 nan 8.190 nan 0.000 0.450 225 P HA -0.124 nan 4.420 nan 0.000 0.216 225 P C 1.593 178.934 177.300 0.068 0.000 1.150 225 P CA 1.471 64.595 63.100 0.039 0.000 0.837 225 P CB -0.096 31.644 31.700 0.067 0.000 0.786 226 F N -0.228 119.702 119.950 -0.032 0.000 2.128 226 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 226 F C 2.030 177.804 175.800 -0.042 0.000 1.100 226 F CA 1.499 59.465 58.000 -0.057 0.000 1.260 226 F CB -1.466 37.512 39.000 -0.038 0.000 1.009 226 F HN -0.103 nan 8.300 nan 0.000 0.476 227 N N 0.403 119.238 118.700 0.224 0.000 2.069 227 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 227 N C 1.916 177.519 175.510 0.155 0.000 1.031 227 N CA 1.650 54.812 53.050 0.187 0.000 0.852 227 N CB -0.297 38.318 38.487 0.213 0.000 1.018 227 N HN 0.177 nan 8.380 nan 0.000 0.423 228 I N 0.810 121.451 120.570 0.118 0.000 2.142 228 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 228 I C 2.431 178.401 176.117 -0.245 0.000 1.078 228 I CA 1.094 62.424 61.300 0.050 0.000 1.343 228 I CB -0.416 37.547 38.000 -0.061 0.000 1.046 228 I HN 0.199 nan 8.210 nan 0.000 0.405 229 A N -0.381 122.275 122.820 -0.272 0.000 1.930 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 229 A C 2.474 179.881 177.584 -0.296 0.000 1.175 229 A CA 2.045 53.874 52.037 -0.346 0.000 0.627 229 A CB -0.747 18.011 19.000 -0.403 0.000 0.815 229 A HN 0.400 nan 8.150 nan 0.000 0.443 230 S N -1.479 114.082 115.700 -0.232 0.000 2.351 230 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 230 S C 1.900 176.330 174.600 -0.283 0.000 1.035 230 S CA 1.770 59.840 58.200 -0.217 0.000 1.031 230 S CB -0.551 62.568 63.200 -0.135 0.000 0.928 230 S HN 0.608 nan 8.310 nan 0.000 0.433 231 Y N 1.505 121.613 120.300 -0.321 0.000 2.352 231 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 231 Y C 2.573 178.135 175.900 -0.563 0.000 1.136 231 Y CA 0.756 58.597 58.100 -0.431 0.000 1.227 231 Y CB -0.534 37.563 38.460 -0.605 0.000 0.991 231 Y HN 0.389 nan 8.280 nan 0.000 0.545 232 A N -0.124 122.370 122.820 -0.543 0.000 1.898 232 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 232 A C 2.173 179.746 177.584 -0.018 0.000 1.181 232 A CA 1.347 53.181 52.037 -0.338 0.000 0.620 232 A CB -0.936 17.886 19.000 -0.298 0.000 0.819 232 A HN 0.456 nan 8.150 nan 0.000 0.442 233 L N -1.036 120.173 121.223 -0.023 0.000 2.056 233 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 233 L C 2.531 179.499 176.870 0.164 0.000 1.078 233 L CA 1.018 55.939 54.840 0.135 0.000 0.749 233 L CB -0.494 41.591 42.059 0.044 0.000 0.901 233 L HN 0.457 nan 8.230 nan 0.000 0.433 234 L N -0.417 120.825 121.223 0.032 0.000 2.042 234 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 234 L C 2.419 179.348 176.870 0.097 0.000 1.076 234 L CA 2.094 56.958 54.840 0.040 0.000 0.749 234 L CB -0.790 41.260 42.059 -0.015 0.000 0.893 234 L HN 0.152 nan 8.230 nan 0.000 0.432 235 T N -1.407 113.225 114.554 0.130 0.000 2.788 235 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 235 T C 1.785 176.533 174.700 0.080 0.000 1.044 235 T CA 1.456 63.652 62.100 0.159 0.000 1.139 235 T CB -0.441 68.497 68.868 0.116 0.000 0.867 235 T HN 0.465 nan 8.240 nan 0.000 0.454 236 H N 0.675 119.832 119.070 0.145 0.000 2.353 236 H HA 0.084 4.640 4.556 0.000 0.000 0.300 236 H C 2.385 177.911 175.328 0.329 0.000 1.090 236 H CA 1.256 57.443 56.048 0.232 0.000 1.327 236 H CB -0.288 29.585 29.762 0.186 0.000 1.383 236 H HN 0.369 nan 8.280 nan 0.000 0.508 237 M N -0.008 119.774 119.600 0.304 0.000 2.067 237 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 237 M C 2.543 178.818 176.300 -0.043 0.000 1.069 237 M CA 1.559 56.801 55.300 -0.096 0.000 1.117 237 M CB -0.298 31.989 32.600 -0.522 0.000 1.334 237 M HN 0.115 nan 8.290 nan 0.000 0.407 238 I N 0.097 120.638 120.570 -0.049 0.000 2.286 238 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 238 I C 2.689 178.789 176.117 -0.029 0.000 1.115 238 I CA 1.131 62.377 61.300 -0.091 0.000 1.392 238 I CB -0.614 37.242 38.000 -0.240 0.000 1.065 238 I HN 0.287 nan 8.210 nan 0.000 0.418 239 A N 0.745 123.591 122.820 0.045 0.000 1.902 239 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 239 A C 2.258 179.892 177.584 0.084 0.000 1.181 239 A CA 1.567 53.649 52.037 0.076 0.000 0.623 239 A CB -0.746 18.330 19.000 0.127 0.000 0.818 239 A HN 0.388 nan 8.150 nan 0.000 0.443 240 L N -0.181 121.111 121.223 0.115 0.000 2.046 240 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 240 L C 2.002 178.857 176.870 -0.024 0.000 1.077 240 L CA 1.692 56.554 54.840 0.038 0.000 0.747 240 L CB -0.334 41.650 42.059 -0.125 0.000 0.896 240 L HN 0.341 nan 8.230 nan 0.000 0.432 241 I N -0.423 120.145 120.570 -0.005 0.000 2.546 241 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 241 I C 1.988 178.085 176.117 -0.034 0.000 1.163 241 I CA 1.590 62.876 61.300 -0.025 0.000 1.457 241 I CB -1.946 36.061 38.000 0.012 0.000 1.092 241 I HN 0.512 nan 8.210 nan 0.000 0.434 242 T N -3.577 110.959 114.554 -0.030 0.000 3.105 242 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 242 T C 0.426 175.115 174.700 -0.020 0.000 1.047 242 T CA -0.219 61.860 62.100 -0.036 0.000 0.944 242 T CB 0.008 68.843 68.868 -0.056 0.000 1.016 242 T HN 0.130 nan 8.240 nan 0.000 0.544 243 D N 2.030 122.426 120.400 -0.006 0.000 2.772 243 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 243 D C 0.247 176.557 176.300 0.017 0.000 1.143 243 D CA 1.578 55.581 54.000 0.006 0.000 0.700 243 D CB -1.755 39.042 40.800 -0.006 0.000 1.076 243 D HN 0.810 nan 8.370 nan 0.000 0.430 244 T N -3.173 111.398 114.554 0.030 0.000 2.940 244 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 244 T C -0.129 174.614 174.700 0.072 0.000 1.045 244 T CA -0.981 61.142 62.100 0.040 0.000 1.018 244 T CB 2.987 71.873 68.868 0.031 0.000 1.151 244 T HN -0.040 nan 8.240 nan 0.000 0.529 245 E N 2.380 122.627 120.200 0.078 0.000 2.133 245 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 245 E C -2.539 174.132 176.600 0.119 0.000 0.930 245 E CA -2.746 53.715 56.400 0.102 0.000 0.770 245 E CB 1.031 30.785 29.700 0.091 0.000 1.104 245 E HN 0.400 nan 8.360 nan 0.000 0.403 246 P HA 0.007 nan 4.420 nan 0.000 0.264 246 P C -0.649 176.736 177.300 0.142 0.000 1.193 246 P CA 0.406 63.534 63.100 0.047 0.000 0.763 246 P CB 1.239 32.820 31.700 -0.198 0.000 0.810 247 H N 2.211 121.316 119.070 0.059 0.000 2.247 247 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 247 H C -0.139 175.246 175.328 0.096 0.000 0.952 247 H CA 0.562 56.659 56.048 0.083 0.000 1.250 247 H CB 0.897 30.721 29.762 0.103 0.000 1.441 247 H HN 0.494 nan 8.280 nan 0.000 0.553 248 E N -0.453 119.729 120.200 -0.030 0.000 2.366 248 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 248 E C -1.852 174.837 176.600 0.148 0.000 0.923 248 E CA -1.015 55.348 56.400 -0.063 0.000 0.761 248 E CB 1.975 31.544 29.700 -0.218 0.000 1.231 248 E HN 0.120 nan 8.360 nan 0.000 0.443 249 F N 4.626 124.595 119.950 0.032 0.000 2.477 249 F HA 0.558 5.085 4.527 0.000 0.000 0.335 249 F C -1.752 174.103 175.800 0.092 0.000 1.130 249 F CA -0.857 57.185 58.000 0.071 0.000 0.948 249 F CB 0.694 39.766 39.000 0.120 0.000 1.154 249 F HN 0.310 nan 8.300 nan 0.000 0.439 250 I N 6.726 126.913 120.570 -0.639 0.000 2.441 250 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 250 I C -1.315 174.254 176.117 -0.913 0.000 0.994 250 I CA -0.809 60.114 61.300 -0.629 0.000 1.144 250 I CB 1.752 39.564 38.000 -0.313 0.000 1.314 250 I HN 0.532 nan 8.210 nan 0.000 0.445 251 L N 5.880 126.702 121.223 -0.668 0.000 2.372 251 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 251 L C -0.770 175.876 176.870 -0.374 0.000 0.989 251 L CA -0.479 54.059 54.840 -0.503 0.000 0.841 251 L CB 1.298 43.173 42.059 -0.306 0.000 1.225 251 L HN 0.634 nan 8.230 nan 0.000 0.414 252 Q N 4.853 124.454 119.800 -0.332 0.000 2.290 252 Q HA 0.654 4.994 4.340 -0.000 0.000 0.259 252 Q C -1.317 174.389 176.000 -0.491 0.000 0.941 252 Q CA -0.006 55.619 55.803 -0.297 0.000 0.912 252 Q CB 1.391 30.091 28.738 -0.064 0.000 1.244 252 Q HN 0.745 nan 8.270 nan 0.000 0.441 253 M N 2.460 121.769 119.600 -0.485 0.000 2.537 253 M HA 0.567 5.047 4.480 -0.000 0.000 0.324 253 M C 0.586 176.585 176.300 -0.502 0.000 1.187 253 M CA -0.515 54.469 55.300 -0.525 0.000 0.993 253 M CB 1.985 34.346 32.600 -0.399 0.000 1.666 253 M HN 0.858 nan 8.290 nan 0.000 0.461 254 G N -0.235 108.308 108.800 -0.429 0.000 2.606 254 G HA2 0.003 3.963 3.960 -0.000 0.000 0.213 254 G HA3 0.003 3.963 3.960 -0.000 0.000 0.213 254 G C -0.284 174.670 174.900 0.089 0.000 2.020 254 G CA -0.012 45.008 45.100 -0.134 0.000 0.814 254 G HN 0.676 nan 8.290 nan 0.000 0.685 255 D N 1.981 122.529 120.400 0.247 0.000 2.402 255 D HA 0.452 5.092 4.640 -0.000 0.000 0.235 255 D C -0.053 176.382 176.300 0.225 0.000 1.226 255 D CA -0.228 53.950 54.000 0.296 0.000 0.918 255 D CB 0.536 41.490 40.800 0.256 0.000 1.043 255 D HN 0.251 nan 8.370 nan 0.000 0.506 256 A N 5.665 128.550 122.820 0.108 0.000 2.269 256 A HA 0.437 4.757 4.320 -0.000 0.000 0.302 256 A C -0.141 177.461 177.584 0.031 0.000 1.266 256 A CA -0.512 51.511 52.037 -0.023 0.000 0.894 256 A CB 0.301 19.248 19.000 -0.089 0.000 1.147 256 A HN 0.725 nan 8.150 nan 0.000 0.537 257 H N -0.250 118.800 119.070 -0.033 0.000 2.946 257 H HA 0.745 5.301 4.556 -0.000 0.000 0.365 257 H C -1.865 173.427 175.328 -0.061 0.000 1.197 257 H CA -1.297 54.702 56.048 -0.082 0.000 1.131 257 H CB 1.368 31.020 29.762 -0.182 0.000 1.849 257 H HN 0.257 nan 8.280 nan 0.000 0.555 258 V N 2.426 122.358 119.914 0.030 0.000 2.443 258 V HA 0.139 4.259 4.120 -0.000 0.000 0.293 258 V C -0.767 175.342 176.094 0.025 0.000 1.021 258 V CA -0.738 61.603 62.300 0.069 0.000 0.848 258 V CB 0.698 32.563 31.823 0.071 0.000 0.998 258 V HN 0.606 nan 8.190 nan 0.000 0.424 259 Y N 4.415 124.726 120.300 0.017 0.000 2.578 259 Y HA 0.111 4.661 4.550 -0.000 0.000 0.339 259 Y C 1.927 177.771 175.900 -0.095 0.000 1.231 259 Y CA -0.019 57.997 58.100 -0.139 0.000 1.461 259 Y CB 0.612 38.771 38.460 -0.503 0.000 1.323 259 Y HN 0.529 nan 8.280 nan 0.000 0.590 260 R N 1.350 121.894 120.500 0.074 0.000 2.103 260 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 260 R C 1.042 177.390 176.300 0.079 0.000 1.142 260 R CA 1.767 57.903 56.100 0.060 0.000 0.960 260 R CB -0.827 29.501 30.300 0.047 0.000 0.858 260 R HN 0.810 nan 8.270 nan 0.000 0.439 261 D N -0.880 119.562 120.400 0.071 0.000 2.324 261 D HA -0.081 4.559 4.640 -0.000 0.000 0.235 261 D C 0.967 177.421 176.300 0.256 0.000 1.095 261 D CA 0.513 54.579 54.000 0.110 0.000 0.871 261 D CB -0.444 40.403 40.800 0.077 0.000 0.906 261 D HN 0.477 nan 8.370 nan 0.000 0.522 262 H N -0.911 118.224 119.070 0.109 0.000 2.885 262 H HA 0.145 4.701 4.556 0.000 0.000 0.260 262 H C 1.936 177.307 175.328 0.071 0.000 0.985 262 H CA -0.158 55.947 56.048 0.096 0.000 1.210 262 H CB 1.132 30.979 29.762 0.143 0.000 1.466 262 H HN -0.056 nan 8.280 nan 0.000 0.493 263 V N 1.562 121.586 119.914 0.183 0.000 2.231 263 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 263 V C 2.244 178.383 176.094 0.075 0.000 1.054 263 V CA 1.918 64.281 62.300 0.105 0.000 1.015 263 V CB -0.261 31.606 31.823 0.073 0.000 0.638 263 V HN 0.444 nan 8.190 nan 0.000 0.444 264 E N -0.550 119.690 120.200 0.068 0.000 2.051 264 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 264 E C 0.412 177.033 176.600 0.036 0.000 0.991 264 E CA 1.729 58.155 56.400 0.043 0.000 0.799 264 E CB -1.805 27.918 29.700 0.038 0.000 0.748 264 E HN 0.510 nan 8.360 nan 0.000 0.449 265 P HA -0.098 nan 4.420 nan 0.000 0.216 265 P C 1.611 178.922 177.300 0.018 0.000 1.150 265 P CA 0.965 64.078 63.100 0.023 0.000 0.837 265 P CB -0.058 31.650 31.700 0.013 0.000 0.786 266 L N -0.813 120.432 121.223 0.037 0.000 2.141 266 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 266 L C 2.233 179.113 176.870 0.016 0.000 1.094 266 L CA 1.392 56.254 54.840 0.037 0.000 0.763 266 L CB -0.660 41.432 42.059 0.054 0.000 0.908 266 L HN -0.034 nan 8.230 nan 0.000 0.437 267 K N -0.526 119.882 120.400 0.013 0.000 2.152 267 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 267 K C 2.037 178.624 176.600 -0.023 0.000 1.048 267 K CA 1.691 57.977 56.287 -0.003 0.000 0.933 267 K CB -0.230 32.271 32.500 0.001 0.000 0.721 267 K HN 0.272 nan 8.250 nan 0.000 0.447 268 T N 1.019 115.558 114.554 -0.025 0.000 2.777 268 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 268 T C 1.859 176.508 174.700 -0.084 0.000 1.040 268 T CA 1.163 63.232 62.100 -0.052 0.000 1.141 268 T CB -0.050 68.795 68.868 -0.039 0.000 0.868 268 T HN 0.321 nan 8.240 nan 0.000 0.444 269 Q N 0.370 120.138 119.800 -0.052 0.000 2.167 269 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 269 Q C 2.117 178.072 176.000 -0.075 0.000 0.970 269 Q CA 0.904 56.671 55.803 -0.061 0.000 0.855 269 Q CB -0.269 28.484 28.738 0.024 0.000 0.911 269 Q HN 0.481 nan 8.270 nan 0.000 0.438 270 L N 0.542 121.741 121.223 -0.040 0.000 2.353 270 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 270 L C 1.699 178.534 176.870 -0.058 0.000 1.133 270 L CA 1.006 55.831 54.840 -0.026 0.000 0.798 270 L CB -0.230 41.823 42.059 -0.010 0.000 0.922 270 L HN 0.276 nan 8.230 nan 0.000 0.445 271 E N -0.168 119.966 120.200 -0.111 0.000 2.435 271 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 271 E C 0.426 176.881 176.600 -0.241 0.000 1.029 271 E CA 0.028 56.343 56.400 -0.142 0.000 0.865 271 E CB 0.254 29.866 29.700 -0.146 0.000 0.833 271 E HN 0.449 nan 8.360 nan 0.000 0.510 272 R N 1.509 121.801 120.500 -0.348 0.000 2.410 272 R HA 0.212 4.552 4.340 -0.000 0.000 0.288 272 R C -0.015 176.100 176.300 -0.308 0.000 1.051 272 R CA -0.227 55.509 56.100 -0.606 0.000 1.021 272 R CB 1.016 30.709 30.300 -1.012 0.000 1.032 272 R HN 0.025 nan 8.270 nan 0.000 0.481 273 E N 3.903 123.999 120.200 -0.174 0.000 2.200 273 E HA 0.220 4.570 4.350 -0.000 0.000 0.283 273 E C -2.237 174.401 176.600 0.064 0.000 1.015 273 E CA -2.242 54.167 56.400 0.014 0.000 0.819 273 E CB 1.022 30.798 29.700 0.127 0.000 1.081 273 E HN 0.213 nan 8.360 nan 0.000 0.397 274 P HA 0.055 nan 4.420 nan 0.000 0.267 274 P C -1.053 176.083 177.300 -0.273 0.000 1.200 274 P CA -0.059 62.776 63.100 -0.441 0.000 0.772 274 P CB 0.601 31.543 31.700 -1.264 0.000 0.855 275 R N 1.455 121.865 120.500 -0.150 0.000 2.643 275 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 275 R C -0.234 176.099 176.300 0.056 0.000 0.995 275 R CA -0.627 55.445 56.100 -0.047 0.000 1.032 275 R CB 0.186 30.435 30.300 -0.084 0.000 1.126 275 R HN 0.395 nan 8.270 nan 0.000 0.505 276 D N 1.537 121.983 120.400 0.077 0.000 2.488 276 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 276 D C 0.006 176.376 176.300 0.116 0.000 1.138 276 D CA 0.637 54.674 54.000 0.062 0.000 0.873 276 D CB 0.261 41.080 40.800 0.031 0.000 1.183 276 D HN 0.117 nan 8.370 nan 0.000 0.458 277 F N 2.712 122.732 119.950 0.117 0.000 2.545 277 F HA 0.117 4.644 4.527 -0.000 0.000 0.348 277 F C -1.061 174.765 175.800 0.043 0.000 1.163 277 F CA -1.593 56.456 58.000 0.080 0.000 1.331 277 F CB -0.491 38.521 39.000 0.019 0.000 1.138 277 F HN 0.171 nan 8.300 nan 0.000 0.602 278 P HA 0.221 nan 4.420 nan 0.000 0.279 278 P C -1.271 176.034 177.300 0.010 0.000 1.282 278 P CA -0.538 62.625 63.100 0.105 0.000 0.788 278 P CB 1.192 32.934 31.700 0.070 0.000 1.139 279 K N -0.227 120.146 120.400 -0.045 0.000 2.267 279 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 279 K C -0.747 175.728 176.600 -0.208 0.000 0.954 279 K CA -0.992 55.231 56.287 -0.107 0.000 0.824 279 K CB 1.538 33.998 32.500 -0.066 0.000 1.167 279 K HN 0.264 nan 8.250 nan 0.000 0.431 280 L N 2.162 123.180 121.223 -0.340 0.000 2.295 280 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 280 L C -1.185 175.355 176.870 -0.550 0.000 1.035 280 L CA 0.008 54.541 54.840 -0.512 0.000 0.806 280 L CB 0.775 42.350 42.059 -0.806 0.000 1.214 280 L HN 0.395 nan 8.230 nan 0.000 0.426 281 K N 3.907 123.985 120.400 -0.537 0.000 2.435 281 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 281 K C -1.694 174.604 176.600 -0.504 0.000 0.954 281 K CA -0.256 55.763 56.287 -0.447 0.000 0.820 281 K CB 1.600 33.983 32.500 -0.196 0.000 1.292 281 K HN 0.616 nan 8.250 nan 0.000 0.436 282 W N 0.148 121.396 121.300 -0.087 0.000 2.469 282 W HA 0.391 5.051 4.660 -0.000 0.000 0.320 282 W C 1.108 177.579 176.519 -0.079 0.000 1.086 282 W CA -0.741 56.537 57.345 -0.111 0.000 1.211 282 W CB 1.428 30.821 29.460 -0.112 0.000 1.298 282 W HN 0.781 nan 8.180 nan 0.000 0.525 283 A N 3.355 126.291 122.820 0.193 0.000 2.167 283 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 283 A C 0.866 178.489 177.584 0.064 0.000 1.151 283 A CA 0.747 52.843 52.037 0.098 0.000 0.735 283 A CB -0.107 18.945 19.000 0.087 0.000 0.802 283 A HN 0.670 nan 8.150 nan 0.000 0.467 284 R N -0.970 119.563 120.500 0.056 0.000 2.855 284 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 284 R C -0.364 175.900 176.300 -0.060 0.000 1.034 284 R CA -0.070 56.014 56.100 -0.027 0.000 0.944 284 R CB 1.539 31.784 30.300 -0.092 0.000 1.219 284 R HN 0.311 nan 8.270 nan 0.000 0.474 285 S N -0.221 115.424 115.700 -0.092 0.000 2.669 285 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 285 S C 0.994 175.471 174.600 -0.206 0.000 1.225 285 S CA -0.710 57.426 58.200 -0.107 0.000 0.991 285 S CB 1.652 64.811 63.200 -0.069 0.000 0.987 285 S HN 0.769 nan 8.310 nan 0.000 0.552 286 K N 0.507 120.792 120.400 -0.192 0.000 2.063 286 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 286 K C 1.568 178.046 176.600 -0.205 0.000 1.048 286 K CA 1.958 58.104 56.287 -0.235 0.000 0.928 286 K CB -0.396 32.014 32.500 -0.150 0.000 0.713 286 K HN 0.676 nan 8.250 nan 0.000 0.442 287 E N 0.964 121.080 120.200 -0.140 0.000 2.077 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 287 E C 1.868 178.390 176.600 -0.129 0.000 0.989 287 E CA 1.661 57.993 56.400 -0.113 0.000 0.800 287 E CB -0.061 29.593 29.700 -0.078 0.000 0.746 287 E HN 0.449 nan 8.360 nan 0.000 0.452 288 E N 0.135 120.251 120.200 -0.140 0.000 2.047 288 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 288 E C 2.152 178.637 176.600 -0.193 0.000 0.987 288 E CA 0.915 57.233 56.400 -0.138 0.000 0.799 288 E CB -0.171 29.457 29.700 -0.120 0.000 0.752 288 E HN 0.264 nan 8.360 nan 0.000 0.449 289 I N -0.021 120.367 120.570 -0.303 0.000 2.315 289 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 289 I C 2.024 177.945 176.117 -0.328 0.000 1.117 289 I CA 1.037 62.069 61.300 -0.446 0.000 1.404 289 I CB -0.490 36.992 38.000 -0.864 0.000 1.071 289 I HN 0.344 nan 8.210 nan 0.000 0.419 290 G N 1.358 110.006 108.800 -0.252 0.000 5.426 290 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 290 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 290 G C 0.018 174.838 174.900 -0.133 0.000 1.422 290 G CA 0.556 45.561 45.100 -0.158 0.000 0.938 290 G HN 0.535 nan 8.290 nan 0.000 0.754 291 D N -0.946 119.390 120.400 -0.107 0.000 2.781 291 D HA 0.637 5.277 4.640 -0.000 0.000 0.295 291 D C 0.990 177.338 176.300 0.079 0.000 1.143 291 D CA -0.287 53.697 54.000 -0.026 0.000 1.076 291 D CB 0.174 40.971 40.800 -0.005 0.000 1.444 291 D HN 0.551 nan 8.370 nan 0.000 0.567 292 I N -0.077 120.579 120.570 0.143 0.000 2.657 292 I HA -0.125 4.045 4.170 -0.000 0.000 0.261 292 I C 0.500 176.785 176.117 0.279 0.000 1.212 292 I CA 1.449 62.896 61.300 0.245 0.000 1.453 292 I CB -0.331 37.724 38.000 0.092 0.000 1.092 292 I HN 0.303 nan 8.210 nan 0.000 0.452 293 D N -0.422 120.084 120.400 0.177 0.000 2.349 293 D HA 0.158 4.798 4.640 -0.000 0.000 0.214 293 D C 1.777 178.163 176.300 0.144 0.000 1.063 293 D CA 0.684 54.780 54.000 0.161 0.000 0.847 293 D CB 0.281 41.142 40.800 0.103 0.000 0.933 293 D HN 0.451 nan 8.370 nan 0.000 0.513 294 G N -0.082 108.782 108.800 0.107 0.000 3.233 294 G HA2 0.083 4.043 3.960 -0.000 0.000 0.234 294 G HA3 0.083 4.043 3.960 -0.000 0.000 0.234 294 G C 0.267 175.126 174.900 -0.068 0.000 1.137 294 G CA -0.336 44.750 45.100 -0.022 0.000 0.763 294 G HN -0.019 nan 8.290 nan 0.000 0.549 295 F N 1.105 121.060 119.950 0.007 0.000 2.418 295 F HA 0.490 5.017 4.527 0.000 0.000 0.341 295 F C 0.827 176.713 175.800 0.144 0.000 1.120 295 F CA 0.001 58.032 58.000 0.051 0.000 1.232 295 F CB 1.173 40.246 39.000 0.120 0.000 1.175 295 F HN -0.202 nan 8.300 nan 0.000 0.569 296 K N 0.890 121.510 120.400 0.367 0.000 2.435 296 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 296 K C 0.353 177.198 176.600 0.410 0.000 0.954 296 K CA -0.875 55.586 56.287 0.291 0.000 0.820 296 K CB 2.432 35.029 32.500 0.162 0.000 1.292 296 K HN 0.280 nan 8.250 nan 0.000 0.436 297 V N 1.699 121.765 119.914 0.253 0.000 2.278 297 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 297 V C 1.993 178.260 176.094 0.288 0.000 1.062 297 V CA 2.049 64.459 62.300 0.184 0.000 1.038 297 V CB -0.569 31.276 31.823 0.036 0.000 0.646 297 V HN 0.851 nan 8.190 nan 0.000 0.447 298 E N -0.187 120.140 120.200 0.212 0.000 2.472 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 298 E C 1.315 178.047 176.600 0.221 0.000 1.046 298 E CA 1.050 57.557 56.400 0.177 0.000 0.871 298 E CB -0.504 29.262 29.700 0.111 0.000 0.806 298 E HN 0.598 nan 8.360 nan 0.000 0.533 299 D N 0.451 121.044 120.400 0.322 0.000 2.234 299 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 299 D C -0.132 176.339 176.300 0.285 0.000 0.962 299 D CA 0.419 54.580 54.000 0.268 0.000 0.855 299 D CB -0.137 40.788 40.800 0.209 0.000 0.951 299 D HN 0.150 nan 8.370 nan 0.000 0.500 300 F N 1.225 121.309 119.950 0.223 0.000 2.439 300 F HA 0.150 4.677 4.527 -0.000 0.000 0.356 300 F C 0.420 176.178 175.800 -0.069 0.000 1.161 300 F CA -0.445 57.578 58.000 0.038 0.000 1.151 300 F CB 0.623 39.621 39.000 -0.004 0.000 1.222 300 F HN -0.388 nan 8.300 nan 0.000 0.558 301 V N 5.295 125.189 119.914 -0.033 0.000 2.288 301 V HA 0.214 4.334 4.120 -0.000 0.000 0.266 301 V C -0.057 175.966 176.094 -0.119 0.000 1.048 301 V CA -0.680 61.590 62.300 -0.050 0.000 0.842 301 V CB 0.839 32.632 31.823 -0.050 0.000 1.064 301 V HN 0.374 nan 8.190 nan 0.000 0.472 302 V N 6.336 126.198 119.914 -0.087 0.000 2.385 302 V HA 0.351 4.471 4.120 -0.000 0.000 0.269 302 V C 0.379 176.440 176.094 -0.054 0.000 1.043 302 V CA -0.445 61.785 62.300 -0.117 0.000 0.906 302 V CB 1.120 32.854 31.823 -0.149 0.000 0.995 302 V HN 0.986 nan 8.190 nan 0.000 0.467 303 E N 3.572 123.740 120.200 -0.054 0.000 2.227 303 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 303 E C 0.603 177.213 176.600 0.018 0.000 0.907 303 E CA -0.391 56.001 56.400 -0.012 0.000 0.786 303 E CB 1.966 31.650 29.700 -0.027 0.000 1.191 303 E HN 0.797 nan 8.360 nan 0.000 0.411 304 G N 1.757 110.580 108.800 0.039 0.000 2.143 304 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 304 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 304 G C -0.421 174.548 174.900 0.115 0.000 0.981 304 G CA 0.281 45.411 45.100 0.050 0.000 0.665 304 G HN 0.686 nan 8.290 nan 0.000 0.528 305 Y N 1.392 121.674 120.300 -0.031 0.000 2.531 305 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 305 Y C 0.606 176.480 175.900 -0.044 0.000 1.024 305 Y CA -0.201 57.883 58.100 -0.025 0.000 1.306 305 Y CB 0.372 38.811 38.460 -0.035 0.000 1.149 305 Y HN 0.085 nan 8.280 nan 0.000 0.527 306 K N 9.060 129.310 120.400 -0.251 0.000 2.753 306 K HA 0.275 4.595 4.320 -0.000 0.000 0.185 306 K C -2.818 173.496 176.600 -0.475 0.000 1.071 306 K CA -1.698 54.369 56.287 -0.367 0.000 0.999 306 K CB 0.972 33.337 32.500 -0.226 0.000 1.244 306 K HN 0.439 nan 8.250 nan 0.000 0.594 307 P HA 0.198 nan 4.420 nan 0.000 0.280 307 P C -0.482 176.627 177.300 -0.318 0.000 1.272 307 P CA -0.554 62.284 63.100 -0.437 0.000 0.819 307 P CB 0.901 32.279 31.700 -0.536 0.000 1.122 308 W N -0.123 121.092 121.300 -0.142 0.000 1.870 308 W HA 0.467 5.127 4.660 0.000 0.000 0.428 308 W C 1.443 177.911 176.519 -0.085 0.000 1.853 308 W CA 0.259 57.545 57.345 -0.097 0.000 2.054 308 W CB -0.390 29.030 29.460 -0.067 0.000 1.431 308 W HN 0.365 nan 8.180 nan 0.000 0.739 309 G N 0.556 109.504 108.800 0.246 0.000 2.664 309 G HA2 0.232 4.192 3.960 -0.000 0.000 0.242 309 G HA3 0.232 4.192 3.960 -0.000 0.000 0.242 309 G C -0.469 174.483 174.900 0.087 0.000 1.225 309 G CA -0.760 44.408 45.100 0.112 0.000 0.849 309 G HN 0.434 nan 8.290 nan 0.000 0.581 310 K N -0.782 119.645 120.400 0.045 0.000 2.219 310 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 310 K C -0.610 176.006 176.600 0.027 0.000 1.008 310 K CA -0.210 56.098 56.287 0.035 0.000 0.928 310 K CB 1.053 33.558 32.500 0.009 0.000 0.983 310 K HN 0.268 nan 8.250 nan 0.000 0.484 311 I N 2.362 122.945 120.570 0.022 0.000 2.439 311 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 311 I C -0.866 175.241 176.117 -0.017 0.000 1.023 311 I CA -1.036 60.267 61.300 0.005 0.000 1.100 311 I CB 1.757 39.763 38.000 0.010 0.000 1.238 311 I HN 0.635 nan 8.210 nan 0.000 0.445 312 D N 8.535 128.921 120.400 -0.022 0.000 2.383 312 D HA 0.370 5.010 4.640 -0.000 0.000 0.252 312 D C -0.258 176.008 176.300 -0.056 0.000 1.166 312 D CA 0.511 54.490 54.000 -0.035 0.000 0.879 312 D CB 1.342 42.128 40.800 -0.023 0.000 1.164 312 D HN 0.361 nan 8.370 nan 0.000 0.462 313 M N 1.706 121.253 119.600 -0.089 0.000 2.271 313 M HA 0.160 4.640 4.480 -0.000 0.000 0.285 313 M C -0.268 176.003 176.300 -0.049 0.000 1.059 313 M CA -0.757 54.452 55.300 -0.151 0.000 0.940 313 M CB 3.181 35.486 32.600 -0.491 0.000 1.636 313 M HN 0.051 nan 8.290 nan 0.000 0.460 314 K N 3.538 123.985 120.400 0.077 0.000 2.249 314 K HA 0.462 4.782 4.320 -0.000 0.000 0.280 314 K C -0.817 175.832 176.600 0.081 0.000 1.033 314 K CA -0.284 56.034 56.287 0.053 0.000 0.946 314 K CB 1.213 33.731 32.500 0.031 0.000 1.005 314 K HN 0.797 nan 8.250 nan 0.000 0.469 315 M N 3.046 122.616 119.600 -0.051 0.000 2.216 315 M HA 0.129 4.609 4.480 -0.000 0.000 0.356 315 M C -0.916 175.255 176.300 -0.216 0.000 1.205 315 M CA -0.050 55.162 55.300 -0.147 0.000 1.122 315 M CB 1.224 33.715 32.600 -0.181 0.000 1.571 315 M HN 0.522 nan 8.290 nan 0.000 0.464 316 S N 4.132 119.607 115.700 -0.374 0.000 2.430 316 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 316 S C 0.201 174.684 174.600 -0.194 0.000 1.143 316 S CA -0.840 57.180 58.200 -0.300 0.000 1.067 316 S CB 0.911 63.844 63.200 -0.446 0.000 0.964 316 S HN 0.805 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.748 122.820 -0.120 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 317 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486