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 1c3c_1_A DATA FIRST_RESID 2 DATA SEQUENCE VERYSLSPMK DLWTEEAKYR RWLEVELAVT RAYEELGMIP KGVTERIRNN DATA SEQUENCE AKIDVELFKK IEEKTNHDVV AFVEGIGSMI GEDSRFFHYG LTSSDVLDTA DATA SEQUENCE NSLALVEAGK ILLESLKEFC DVLWEVANRY KHTPTIGRTH GVHAEPTSFG DATA SEQUENCE LKVLGWYSEM KRNVQRLERA IEEVSYGKIS GAVGNYANVP PEVEEKALSY DATA SEQUENCE LGLKPEPVST QVVPRDRHAF YLSTLAIVAA GIERIAVEIR HLQRTEVLEV DATA SEQUENCE EEPFRKXXXX XSAMPHKKNP ITCERLTGLS RMMRAYVDPS LENIALWHER DATA SEQUENCE DISHSSVERY VFPDATQTLY YMIVTATNVV RNMKVNEERM KKNIDLTKGL DATA SEQUENCE VFSQRVLLKL IEKGLTRKEA YDIVQRNALK TWNSEKHFLE YLLEDEEVKK DATA SEQUENCE LVTKEELEEL FDISYYLKHV DHIFERFEK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.015 176.094 -0.132 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 2 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 3 E N 4.316 124.446 120.200 -0.117 0.000 2.130 3 E HA -0.278 4.120 4.350 0.081 0.000 0.196 3 E C 1.976 178.480 176.600 -0.161 0.000 0.998 3 E CA 2.075 58.420 56.400 -0.092 0.000 0.806 3 E CB -0.360 29.300 29.700 -0.066 0.000 0.738 3 E HN 0.887 nan 8.360 nan 0.000 0.459 4 R N -0.904 119.408 120.500 -0.313 0.000 2.170 4 R HA -0.150 4.239 4.340 0.081 0.000 0.242 4 R C 1.443 177.395 176.300 -0.580 0.000 1.145 4 R CA 1.983 57.810 56.100 -0.455 0.000 0.984 4 R CB -0.614 29.343 30.300 -0.572 0.000 0.869 4 R HN 0.597 nan 8.270 nan 0.000 0.455 5 Y N 1.354 121.517 120.300 -0.228 0.000 2.493 5 Y HA 0.204 4.803 4.550 0.082 0.000 0.275 5 Y C 0.545 176.395 175.900 -0.084 0.000 1.183 5 Y CA -0.541 57.284 58.100 -0.458 0.000 1.258 5 Y CB 0.542 38.618 38.460 -0.640 0.000 1.108 5 Y HN 0.101 nan 8.280 nan 0.000 0.521 6 S N 1.219 116.974 115.700 0.093 0.000 2.537 6 S HA 0.696 5.214 4.470 0.081 0.000 0.275 6 S C -0.798 173.936 174.600 0.223 0.000 1.272 6 S CA -0.556 57.751 58.200 0.178 0.000 1.050 6 S CB 1.178 64.447 63.200 0.115 0.000 0.961 6 S HN 0.279 nan 8.310 nan 0.000 0.496 7 L N 2.188 123.591 121.223 0.301 0.000 2.436 7 L HA 0.430 4.819 4.340 0.081 0.000 0.268 7 L C 0.290 177.325 176.870 0.275 0.000 0.974 7 L CA -0.816 54.213 54.840 0.316 0.000 0.826 7 L CB 2.293 44.610 42.059 0.430 0.000 1.291 7 L HN 0.682 nan 8.230 nan 0.000 0.406 8 S N 2.930 118.742 115.700 0.187 0.000 2.572 8 S HA 0.006 4.525 4.470 0.081 0.000 0.262 8 S C -1.118 173.550 174.600 0.112 0.000 1.375 8 S CA -0.557 57.712 58.200 0.115 0.000 0.996 8 S CB 0.181 63.431 63.200 0.082 0.000 0.892 8 S HN 0.641 nan 8.310 nan 0.000 0.562 9 P HA -0.283 nan 4.420 nan 0.000 0.225 9 P C 1.164 178.377 177.300 -0.145 0.000 1.155 9 P CA 1.581 64.628 63.100 -0.088 0.000 0.863 9 P CB -0.004 31.631 31.700 -0.108 0.000 0.774 10 M N 1.223 120.676 119.600 -0.245 0.000 2.132 10 M HA -0.144 4.384 4.480 0.081 0.000 0.263 10 M C 2.279 178.606 176.300 0.044 0.000 1.065 10 M CA 2.105 57.297 55.300 -0.180 0.000 1.122 10 M CB -0.815 31.606 32.600 -0.299 0.000 1.365 10 M HN -0.024 nan 8.290 nan 0.000 0.411 11 K N -1.293 119.167 120.400 0.099 0.000 2.211 11 K HA -0.141 4.228 4.320 0.081 0.000 0.203 11 K C 1.222 177.872 176.600 0.083 0.000 1.050 11 K CA 1.669 58.051 56.287 0.159 0.000 0.945 11 K CB -0.766 31.819 32.500 0.142 0.000 0.732 11 K HN 0.379 nan 8.250 nan 0.000 0.451 12 D N 1.197 121.602 120.400 0.008 0.000 2.218 12 D HA -0.130 4.558 4.640 0.081 0.000 0.204 12 D C 1.843 178.074 176.300 -0.115 0.000 0.976 12 D CA 0.766 54.744 54.000 -0.035 0.000 0.853 12 D CB 0.039 40.813 40.800 -0.042 0.000 0.939 12 D HN 0.170 nan 8.370 nan 0.000 0.481 13 L N -0.670 120.415 121.223 -0.231 0.000 2.141 13 L HA -0.077 4.312 4.340 0.081 0.000 0.209 13 L C 1.046 177.566 176.870 -0.583 0.000 1.094 13 L CA 1.337 55.874 54.840 -0.505 0.000 0.763 13 L CB -0.399 41.176 42.059 -0.806 0.000 0.908 13 L HN 0.075 nan 8.230 nan 0.000 0.437 14 W N -0.372 120.908 121.300 -0.035 0.000 3.067 14 W HA 0.286 4.992 4.660 0.076 0.000 0.417 14 W C 0.934 177.416 176.519 -0.060 0.000 1.029 14 W CA -0.191 57.129 57.345 -0.041 0.000 1.992 14 W CB -0.406 29.044 29.460 -0.016 0.000 1.122 14 W HN 0.013 nan 8.180 nan 0.000 0.681 15 T N -2.998 111.592 114.554 0.060 0.000 2.816 15 T HA 0.148 4.547 4.350 0.081 0.000 0.282 15 T C 1.233 175.906 174.700 -0.044 0.000 0.993 15 T CA -0.427 61.686 62.100 0.022 0.000 0.994 15 T CB 1.615 70.487 68.868 0.006 0.000 1.025 15 T HN 0.027 nan 8.240 nan 0.000 0.529 16 E N 0.341 120.512 120.200 -0.049 0.000 2.110 16 E HA -0.187 4.212 4.350 0.081 0.000 0.193 16 E C 1.923 178.475 176.600 -0.079 0.000 0.988 16 E CA 1.365 57.687 56.400 -0.129 0.000 0.804 16 E CB -0.172 29.528 29.700 -0.001 0.000 0.745 16 E HN 0.927 nan 8.360 nan 0.000 0.458 17 E N 0.782 121.007 120.200 0.041 0.000 2.085 17 E HA -0.187 4.212 4.350 0.081 0.000 0.194 17 E C 2.029 178.638 176.600 0.016 0.000 0.994 17 E CA 1.113 57.573 56.400 0.099 0.000 0.801 17 E CB -0.027 29.710 29.700 0.063 0.000 0.743 17 E HN 0.172 nan 8.360 nan 0.000 0.453 18 A N 1.496 124.276 122.820 -0.066 0.000 1.933 18 A HA -0.213 4.156 4.320 0.081 0.000 0.218 18 A C 2.125 179.586 177.584 -0.205 0.000 1.175 18 A CA 1.717 53.682 52.037 -0.119 0.000 0.628 18 A CB -0.506 18.398 19.000 -0.161 0.000 0.814 18 A HN 0.236 nan 8.150 nan 0.000 0.444 19 K N -1.302 118.901 120.400 -0.329 0.000 2.002 19 K HA -0.185 4.184 4.320 0.081 0.000 0.209 19 K C 1.821 177.919 176.600 -0.838 0.000 1.048 19 K CA 1.871 57.804 56.287 -0.590 0.000 0.930 19 K CB -0.383 31.643 32.500 -0.789 0.000 0.714 19 K HN 0.600 nan 8.250 nan 0.000 0.438 20 Y N 0.496 120.435 120.300 -0.602 0.000 2.293 20 Y HA -0.109 4.490 4.550 0.082 0.000 0.291 20 Y C 2.444 178.259 175.900 -0.141 0.000 1.137 20 Y CA 0.915 58.701 58.100 -0.523 0.000 1.202 20 Y CB 0.062 38.487 38.460 -0.059 0.000 0.990 20 Y HN 0.067 nan 8.280 nan 0.000 0.537 21 R N 0.059 120.612 120.500 0.088 0.000 2.096 21 R HA -0.141 4.247 4.340 0.081 0.000 0.235 21 R C 2.230 178.586 176.300 0.092 0.000 1.127 21 R CA 1.281 57.454 56.100 0.121 0.000 0.968 21 R CB -0.267 30.077 30.300 0.072 0.000 0.861 21 R HN 0.362 nan 8.270 nan 0.000 0.440 22 R N -0.444 120.058 120.500 0.004 0.000 2.092 22 R HA -0.125 4.264 4.340 0.081 0.000 0.231 22 R C 1.965 178.390 176.300 0.207 0.000 1.119 22 R CA 1.222 57.361 56.100 0.065 0.000 0.970 22 R CB -0.130 30.181 30.300 0.018 0.000 0.864 22 R HN 0.267 nan 8.270 nan 0.000 0.440 23 W N 0.817 122.046 121.300 -0.119 0.000 2.358 23 W HA -0.138 4.569 4.660 0.079 0.000 0.303 23 W C 1.981 178.523 176.519 0.039 0.000 1.208 23 W CA 0.256 57.472 57.345 -0.215 0.000 1.274 23 W CB -1.132 27.876 29.460 -0.753 0.000 1.138 23 W HN 0.097 nan 8.180 nan 0.000 0.515 24 L N 0.953 122.450 121.223 0.456 0.000 2.046 24 L HA -0.161 4.228 4.340 0.081 0.000 0.208 24 L C 2.151 179.240 176.870 0.364 0.000 1.077 24 L CA 2.013 57.205 54.840 0.587 0.000 0.747 24 L CB -1.036 41.351 42.059 0.547 0.000 0.896 24 L HN -0.002 nan 8.230 nan 0.000 0.432 25 E N -0.979 119.373 120.200 0.253 0.000 2.058 25 E HA -0.220 4.179 4.350 0.081 0.000 0.194 25 E C 2.145 178.849 176.600 0.173 0.000 0.997 25 E CA 1.738 58.247 56.400 0.181 0.000 0.801 25 E CB -0.202 29.575 29.700 0.128 0.000 0.746 25 E HN 0.427 nan 8.360 nan 0.000 0.450 26 V N 1.805 121.821 119.914 0.169 0.000 2.295 26 V HA -0.244 3.924 4.120 0.081 0.000 0.246 26 V C 2.225 178.393 176.094 0.123 0.000 1.049 26 V CA 1.727 64.103 62.300 0.126 0.000 1.024 26 V CB -0.467 31.413 31.823 0.094 0.000 0.648 26 V HN 0.219 nan 8.190 nan 0.000 0.447 27 E N 0.103 120.394 120.200 0.151 0.000 2.085 27 E HA -0.208 4.191 4.350 0.081 0.000 0.194 27 E C 2.205 178.885 176.600 0.134 0.000 0.994 27 E CA 1.299 57.731 56.400 0.053 0.000 0.801 27 E CB -0.343 29.335 29.700 -0.036 0.000 0.743 27 E HN 0.526 nan 8.360 nan 0.000 0.453 28 L N 0.366 121.723 121.223 0.224 0.000 2.141 28 L HA -0.099 4.289 4.340 0.081 0.000 0.209 28 L C 2.523 179.490 176.870 0.162 0.000 1.094 28 L CA 0.825 55.791 54.840 0.210 0.000 0.763 28 L CB -0.424 41.751 42.059 0.194 0.000 0.908 28 L HN 0.053 nan 8.230 nan 0.000 0.437 29 A N -0.368 122.556 122.820 0.173 0.000 1.933 29 A HA -0.133 4.236 4.320 0.081 0.000 0.218 29 A C 2.320 180.056 177.584 0.252 0.000 1.175 29 A CA 1.632 53.821 52.037 0.253 0.000 0.628 29 A CB -0.664 18.489 19.000 0.255 0.000 0.814 29 A HN 0.188 nan 8.150 nan 0.000 0.444 30 V N 0.550 120.559 119.914 0.159 0.000 2.358 30 V HA -0.217 3.951 4.120 0.081 0.000 0.246 30 V C 3.029 179.258 176.094 0.225 0.000 1.047 30 V CA 2.404 64.776 62.300 0.120 0.000 1.035 30 V CB -1.328 30.544 31.823 0.082 0.000 0.658 30 V HN 0.842 nan 8.190 nan 0.000 0.452 31 T N -0.843 113.860 114.554 0.248 0.000 2.788 31 T HA -0.287 4.112 4.350 0.081 0.000 0.268 31 T C 1.963 176.789 174.700 0.210 0.000 1.044 31 T CA 1.650 63.919 62.100 0.281 0.000 1.139 31 T CB -0.426 68.592 68.868 0.250 0.000 0.867 31 T HN 0.417 nan 8.240 nan 0.000 0.454 32 R N 1.404 121.998 120.500 0.157 0.000 2.091 32 R HA -0.012 4.377 4.340 0.081 0.000 0.238 32 R C 2.709 179.124 176.300 0.191 0.000 1.136 32 R CA 1.509 57.659 56.100 0.083 0.000 0.959 32 R CB -0.798 29.430 30.300 -0.121 0.000 0.856 32 R HN 0.505 nan 8.270 nan 0.000 0.437 33 A N -0.140 122.866 122.820 0.309 0.000 1.898 33 A HA -0.163 4.206 4.320 0.081 0.000 0.216 33 A C 1.997 179.648 177.584 0.111 0.000 1.181 33 A CA 1.179 53.346 52.037 0.217 0.000 0.620 33 A CB -0.859 18.165 19.000 0.040 0.000 0.819 33 A HN 0.522 nan 8.150 nan 0.000 0.442 34 Y N -0.384 119.964 120.300 0.080 0.000 2.165 34 Y HA -0.240 4.359 4.550 0.082 0.000 0.286 34 Y C 2.592 178.489 175.900 -0.006 0.000 1.155 34 Y CA 1.762 59.884 58.100 0.035 0.000 1.164 34 Y CB -0.051 38.430 38.460 0.034 0.000 0.978 34 Y HN 0.496 nan 8.280 nan 0.000 0.513 35 E N 0.460 120.753 120.200 0.154 0.000 2.077 35 E HA -0.228 4.171 4.350 0.081 0.000 0.193 35 E C 1.771 178.394 176.600 0.039 0.000 0.989 35 E CA 1.384 57.807 56.400 0.037 0.000 0.800 35 E CB -0.029 29.676 29.700 0.007 0.000 0.746 35 E HN 0.539 nan 8.360 nan 0.000 0.452 36 E N -0.240 120.002 120.200 0.070 0.000 2.204 36 E HA -0.137 4.261 4.350 0.081 0.000 0.194 36 E C 1.382 178.012 176.600 0.050 0.000 0.989 36 E CA 0.272 56.709 56.400 0.062 0.000 0.824 36 E CB 0.187 29.953 29.700 0.110 0.000 0.756 36 E HN 0.227 nan 8.360 nan 0.000 0.477 37 L N -0.242 121.016 121.223 0.058 0.000 2.591 37 L HA 0.144 4.532 4.340 0.081 0.000 0.228 37 L C 1.283 178.177 176.870 0.040 0.000 1.133 37 L CA 0.923 55.788 54.840 0.043 0.000 0.880 37 L CB -0.545 41.541 42.059 0.045 0.000 1.033 37 L HN 0.199 nan 8.230 nan 0.000 0.450 38 G N -0.416 108.401 108.800 0.029 0.000 2.160 38 G HA2 -0.349 3.659 3.960 0.081 0.000 0.251 38 G HA3 -0.349 3.659 3.960 0.081 0.000 0.251 38 G C 0.990 175.892 174.900 0.002 0.000 1.008 38 G CA 0.797 45.899 45.100 0.004 0.000 0.724 38 G HN 0.386 nan 8.290 nan 0.000 0.514 39 M N -0.612 119.008 119.600 0.032 0.000 2.492 39 M HA 0.354 4.882 4.480 0.081 0.000 0.255 39 M C 1.331 177.561 176.300 -0.116 0.000 1.139 39 M CA 0.886 56.205 55.300 0.032 0.000 1.096 39 M CB 0.113 32.838 32.600 0.209 0.000 1.360 39 M HN 0.572 nan 8.290 nan 0.000 0.480 40 I N -2.405 118.048 120.570 -0.195 0.000 2.934 40 I HA 0.651 4.870 4.170 0.081 0.000 0.306 40 I C -2.895 172.982 176.117 -0.399 0.000 1.110 40 I CA -2.642 58.361 61.300 -0.495 0.000 1.019 40 I CB 1.595 39.141 38.000 -0.756 0.000 1.227 40 I HN -0.264 nan 8.210 nan 0.000 0.434 41 P HA 0.211 nan 4.420 nan 0.000 0.271 41 P C -0.521 176.656 177.300 -0.206 0.000 1.218 41 P CA -0.158 62.770 63.100 -0.285 0.000 0.780 41 P CB 0.382 31.927 31.700 -0.259 0.000 0.901 42 K N 1.370 121.700 120.400 -0.117 0.000 2.484 42 K HA 0.387 4.755 4.320 0.081 0.000 0.280 42 K C 1.337 177.897 176.600 -0.065 0.000 1.013 42 K CA 0.292 56.534 56.287 -0.076 0.000 1.029 42 K CB -1.324 31.147 32.500 -0.048 0.000 0.902 42 K HN 0.942 nan 8.250 nan 0.000 0.481 43 G N 0.214 108.984 108.800 -0.049 0.000 2.213 43 G HA2 -0.271 3.738 3.960 0.081 0.000 0.236 43 G HA3 -0.271 3.738 3.960 0.081 0.000 0.236 43 G C 1.396 176.284 174.900 -0.019 0.000 0.991 43 G CA 0.554 45.637 45.100 -0.029 0.000 0.629 43 G HN 1.067 nan 8.290 nan 0.000 0.517 44 V N 1.158 121.045 119.914 -0.045 0.000 2.287 44 V HA -0.188 3.980 4.120 0.081 0.000 0.248 44 V C 2.954 179.075 176.094 0.046 0.000 1.053 44 V CA 3.178 65.476 62.300 -0.002 0.000 1.027 44 V CB -0.950 30.823 31.823 -0.082 0.000 0.646 44 V HN 0.528 nan 8.190 nan 0.000 0.447 45 T N -0.880 113.694 114.554 0.034 0.000 2.746 45 T HA -0.204 4.195 4.350 0.081 0.000 0.267 45 T C 2.006 176.737 174.700 0.051 0.000 1.039 45 T CA 1.706 63.844 62.100 0.064 0.000 1.142 45 T CB -0.219 68.672 68.868 0.038 0.000 0.866 45 T HN 0.579 nan 8.240 nan 0.000 0.444 46 E N 1.195 121.409 120.200 0.023 0.000 2.077 46 E HA -0.122 4.277 4.350 0.081 0.000 0.193 46 E C 2.366 178.982 176.600 0.026 0.000 0.989 46 E CA 1.005 57.416 56.400 0.018 0.000 0.800 46 E CB -0.220 29.482 29.700 0.004 0.000 0.746 46 E HN 0.581 nan 8.360 nan 0.000 0.452 47 R N -0.438 120.079 120.500 0.029 0.000 2.075 47 R HA 0.045 4.434 4.340 0.081 0.000 0.232 47 R C 2.687 179.005 176.300 0.030 0.000 1.126 47 R CA 1.723 57.840 56.100 0.027 0.000 0.963 47 R CB -0.521 29.797 30.300 0.031 0.000 0.858 47 R HN 0.402 nan 8.270 nan 0.000 0.435 48 I N 0.365 120.967 120.570 0.054 0.000 2.226 48 I HA -0.289 3.930 4.170 0.081 0.000 0.245 48 I C 2.768 178.915 176.117 0.051 0.000 1.100 48 I CA 1.162 62.491 61.300 0.047 0.000 1.374 48 I CB -0.321 37.751 38.000 0.120 0.000 1.057 48 I HN 0.166 nan 8.210 nan 0.000 0.413 49 R N 1.189 121.732 120.500 0.072 0.000 2.103 49 R HA -0.204 4.184 4.340 0.081 0.000 0.242 49 R C 2.048 178.374 176.300 0.044 0.000 1.142 49 R CA 1.848 57.989 56.100 0.068 0.000 0.960 49 R CB -0.139 30.195 30.300 0.057 0.000 0.858 49 R HN 0.373 nan 8.270 nan 0.000 0.439 50 N N 0.311 119.028 118.700 0.028 0.000 2.270 50 N HA -0.101 4.687 4.740 0.081 0.000 0.181 50 N C 0.961 176.477 175.510 0.009 0.000 1.016 50 N CA 1.056 54.116 53.050 0.017 0.000 0.870 50 N CB -0.190 38.304 38.487 0.011 0.000 0.979 50 N HN 0.317 nan 8.380 nan 0.000 0.431 51 N N 0.210 118.910 118.700 0.000 0.000 2.388 51 N HA 0.092 4.881 4.740 0.081 0.000 0.176 51 N C -0.021 175.473 175.510 -0.026 0.000 1.062 51 N CA 0.035 53.074 53.050 -0.019 0.000 0.895 51 N CB 0.390 38.857 38.487 -0.034 0.000 1.018 51 N HN 0.039 nan 8.380 nan 0.000 0.456 52 A N 2.148 124.960 122.820 -0.014 0.000 2.376 52 A HA 0.291 4.659 4.320 0.081 0.000 0.298 52 A C 0.003 177.616 177.584 0.049 0.000 1.271 52 A CA -0.114 51.915 52.037 -0.014 0.000 0.926 52 A CB 0.176 19.171 19.000 -0.010 0.000 1.141 52 A HN -0.114 nan 8.150 nan 0.000 0.539 53 K N 2.556 122.982 120.400 0.042 0.000 2.203 53 K HA 0.443 4.811 4.320 0.081 0.000 0.251 53 K C -0.509 176.154 176.600 0.105 0.000 0.944 53 K CA -0.834 55.485 56.287 0.053 0.000 0.829 53 K CB 1.670 34.166 32.500 -0.006 0.000 1.125 53 K HN 0.490 nan 8.250 nan 0.000 0.430 54 I N 2.328 122.970 120.570 0.120 0.000 2.379 54 I HA 0.036 4.255 4.170 0.081 0.000 0.290 54 I C 0.193 176.228 176.117 -0.136 0.000 1.063 54 I CA -0.041 61.352 61.300 0.153 0.000 1.351 54 I CB -0.050 38.083 38.000 0.221 0.000 1.410 54 I HN 0.461 nan 8.210 nan 0.000 0.505 55 D N 6.984 127.038 120.400 -0.577 0.000 2.404 55 D HA 0.201 4.890 4.640 0.081 0.000 0.267 55 D C 0.919 176.659 176.300 -0.932 0.000 1.194 55 D CA -0.429 53.184 54.000 -0.644 0.000 0.910 55 D CB 1.295 41.753 40.800 -0.569 0.000 1.090 55 D HN 0.200 nan 8.370 nan 0.000 0.511 56 V N 3.398 123.042 119.914 -0.451 0.000 2.332 56 V HA -0.235 3.933 4.120 0.081 0.000 0.248 56 V C 2.721 178.688 176.094 -0.212 0.000 1.055 56 V CA 2.743 64.891 62.300 -0.253 0.000 1.038 56 V CB -0.943 30.901 31.823 0.036 0.000 0.651 56 V HN 0.683 nan 8.190 nan 0.000 0.450 57 E N 0.019 120.107 120.200 -0.186 0.000 2.077 57 E HA -0.278 4.120 4.350 0.081 0.000 0.193 57 E C 2.079 178.595 176.600 -0.140 0.000 0.989 57 E CA 1.781 58.111 56.400 -0.117 0.000 0.800 57 E CB -0.726 28.917 29.700 -0.095 0.000 0.746 57 E HN 0.502 nan 8.360 nan 0.000 0.452 58 L N -0.395 120.671 121.223 -0.263 0.000 2.017 58 L HA -0.013 4.376 4.340 0.081 0.000 0.208 58 L C 2.514 179.338 176.870 -0.076 0.000 1.073 58 L CA 2.121 56.835 54.840 -0.210 0.000 0.745 58 L CB -0.615 41.260 42.059 -0.306 0.000 0.894 58 L HN 0.468 nan 8.230 nan 0.000 0.432 59 F N -0.438 119.452 119.950 -0.101 0.000 2.134 59 F HA -0.210 4.366 4.527 0.081 0.000 0.299 59 F C 2.378 178.197 175.800 0.032 0.000 1.097 59 F CA 0.603 58.562 58.000 -0.068 0.000 1.264 59 F CB -0.471 38.359 39.000 -0.282 0.000 1.001 59 F HN 0.001 nan 8.300 nan 0.000 0.479 60 K N 1.105 121.620 120.400 0.193 0.000 2.097 60 K HA -0.175 4.194 4.320 0.081 0.000 0.206 60 K C 2.353 179.016 176.600 0.105 0.000 1.049 60 K CA 1.658 58.042 56.287 0.161 0.000 0.933 60 K CB -0.831 31.738 32.500 0.116 0.000 0.717 60 K HN 0.310 nan 8.250 nan 0.000 0.442 61 K N 1.342 121.782 120.400 0.066 0.000 2.097 61 K HA -0.033 4.336 4.320 0.081 0.000 0.205 61 K C 2.203 178.839 176.600 0.059 0.000 1.050 61 K CA 1.378 57.691 56.287 0.044 0.000 0.938 61 K CB -0.812 31.696 32.500 0.014 0.000 0.718 61 K HN 0.164 nan 8.250 nan 0.000 0.442 62 I N 0.605 121.228 120.570 0.088 0.000 2.315 62 I HA -0.198 4.021 4.170 0.081 0.000 0.248 62 I C 2.751 178.927 176.117 0.100 0.000 1.117 62 I CA 1.454 62.811 61.300 0.095 0.000 1.404 62 I CB -0.050 38.027 38.000 0.127 0.000 1.071 62 I HN 0.524 nan 8.210 nan 0.000 0.419 63 E N 1.217 121.496 120.200 0.131 0.000 2.204 63 E HA -0.244 4.155 4.350 0.081 0.000 0.194 63 E C 2.213 178.850 176.600 0.061 0.000 0.989 63 E CA 1.326 57.798 56.400 0.120 0.000 0.824 63 E CB 0.130 29.933 29.700 0.172 0.000 0.756 63 E HN 0.568 nan 8.360 nan 0.000 0.477 64 E N 0.824 121.056 120.200 0.053 0.000 2.085 64 E HA -0.262 4.137 4.350 0.081 0.000 0.194 64 E C 2.014 178.620 176.600 0.010 0.000 0.994 64 E CA 2.187 58.602 56.400 0.025 0.000 0.801 64 E CB -1.069 28.646 29.700 0.025 0.000 0.743 64 E HN 0.451 nan 8.360 nan 0.000 0.453 65 K N 0.024 120.436 120.400 0.020 0.000 2.007 65 K HA -0.031 4.337 4.320 0.081 0.000 0.206 65 K C 2.615 179.215 176.600 0.001 0.000 1.047 65 K CA 1.858 58.153 56.287 0.013 0.000 0.937 65 K CB -1.354 31.160 32.500 0.024 0.000 0.718 65 K HN 0.413 nan 8.250 nan 0.000 0.438 66 T N -0.039 114.525 114.554 0.017 0.000 2.708 66 T HA -0.002 4.397 4.350 0.081 0.000 0.266 66 T C 1.628 176.229 174.700 -0.165 0.000 1.037 66 T CA 2.568 64.676 62.100 0.013 0.000 1.146 66 T CB -0.908 68.018 68.868 0.097 0.000 0.865 66 T HN 1.189 nan 8.240 nan 0.000 0.435 67 N N 0.639 119.250 118.700 -0.147 0.000 2.741 67 N HA -0.229 4.559 4.740 0.081 0.000 0.251 67 N C -0.035 175.268 175.510 -0.346 0.000 1.112 67 N CA 1.598 54.505 53.050 -0.239 0.000 0.750 67 N CB -2.649 35.658 38.487 -0.300 0.000 1.119 67 N HN 0.839 nan 8.380 nan 0.000 0.561 68 H N -1.490 117.618 119.070 0.064 0.000 2.924 68 H HA 0.415 5.020 4.556 0.081 0.000 0.333 68 H C 0.780 176.171 175.328 0.105 0.000 0.979 68 H CA -0.331 55.753 56.048 0.060 0.000 1.326 68 H CB 1.674 31.456 29.762 0.033 0.000 1.600 68 H HN 0.398 nan 8.280 nan 0.000 0.520 69 D N 2.334 122.885 120.400 0.252 0.000 2.097 69 D HA -0.144 4.545 4.640 0.081 0.000 0.197 69 D C 1.604 178.123 176.300 0.365 0.000 0.984 69 D CA 0.828 55.036 54.000 0.346 0.000 0.826 69 D CB -0.314 40.734 40.800 0.414 0.000 0.973 69 D HN 0.350 nan 8.370 nan 0.000 0.460 70 V N 0.675 120.639 119.914 0.085 0.000 2.379 70 V HA -0.167 4.002 4.120 0.081 0.000 0.245 70 V C 2.855 178.973 176.094 0.039 0.000 1.044 70 V CA 1.038 63.259 62.300 -0.132 0.000 1.036 70 V CB -0.321 31.244 31.823 -0.430 0.000 0.664 70 V HN 0.108 nan 8.190 nan 0.000 0.453 71 V N 0.586 120.522 119.914 0.038 0.000 2.332 71 V HA -0.291 3.877 4.120 0.081 0.000 0.248 71 V C 2.725 178.876 176.094 0.096 0.000 1.055 71 V CA 2.150 64.470 62.300 0.034 0.000 1.038 71 V CB -1.133 30.735 31.823 0.076 0.000 0.651 71 V HN 0.565 nan 8.190 nan 0.000 0.450 72 A N -0.439 122.485 122.820 0.174 0.000 1.902 72 A HA -0.230 4.138 4.320 0.081 0.000 0.217 72 A C 2.111 179.788 177.584 0.155 0.000 1.181 72 A CA 1.954 54.099 52.037 0.180 0.000 0.623 72 A CB -0.710 18.430 19.000 0.232 0.000 0.818 72 A HN 0.561 nan 8.150 nan 0.000 0.443 73 F N 0.900 120.846 119.950 -0.006 0.000 2.095 73 F HA -0.178 4.398 4.527 0.082 0.000 0.298 73 F C 2.130 177.826 175.800 -0.174 0.000 1.104 73 F CA 2.114 59.910 58.000 -0.341 0.000 1.232 73 F CB -0.381 38.602 39.000 -0.029 0.000 0.987 73 F HN 0.023 nan 8.300 nan 0.000 0.475 74 V N 0.845 120.724 119.914 -0.058 0.000 2.343 74 V HA -0.291 3.878 4.120 0.081 0.000 0.247 74 V C 2.288 178.324 176.094 -0.097 0.000 1.051 74 V CA 2.344 64.600 62.300 -0.073 0.000 1.036 74 V CB -0.768 31.003 31.823 -0.087 0.000 0.654 74 V HN 0.395 nan 8.190 nan 0.000 0.451 75 E N 0.284 120.456 120.200 -0.046 0.000 2.077 75 E HA -0.146 4.252 4.350 0.081 0.000 0.193 75 E C 2.341 178.920 176.600 -0.036 0.000 0.989 75 E CA 1.238 57.625 56.400 -0.021 0.000 0.800 75 E CB -0.473 29.242 29.700 0.025 0.000 0.746 75 E HN 0.654 nan 8.360 nan 0.000 0.452 76 G N 1.772 110.571 108.800 -0.002 0.000 2.421 76 G HA2 -0.217 3.792 3.960 0.081 0.000 0.216 76 G HA3 -0.217 3.792 3.960 0.081 0.000 0.216 76 G C 1.565 176.467 174.900 0.003 0.000 1.171 76 G CA 0.431 45.602 45.100 0.118 0.000 0.775 76 G HN 0.068 nan 8.290 nan 0.000 0.543 77 I N 1.993 122.425 120.570 -0.231 0.000 2.226 77 I HA -0.103 4.116 4.170 0.081 0.000 0.245 77 I C 3.072 178.969 176.117 -0.367 0.000 1.100 77 I CA 1.365 62.431 61.300 -0.390 0.000 1.374 77 I CB -1.602 35.913 38.000 -0.808 0.000 1.057 77 I HN 0.241 nan 8.210 nan 0.000 0.413 78 G N 0.964 109.579 108.800 -0.309 0.000 2.469 78 G HA2 -0.295 3.714 3.960 0.081 0.000 0.220 78 G HA3 -0.295 3.714 3.960 0.081 0.000 0.220 78 G C 1.735 176.553 174.900 -0.137 0.000 1.136 78 G CA 1.305 46.282 45.100 -0.206 0.000 0.759 78 G HN 0.546 nan 8.290 nan 0.000 0.562 79 S N -0.372 115.267 115.700 -0.102 0.000 2.515 79 S HA 0.111 4.630 4.470 0.081 0.000 0.231 79 S C 2.115 176.670 174.600 -0.075 0.000 0.987 79 S CA 1.048 59.207 58.200 -0.069 0.000 0.936 79 S CB -0.183 62.991 63.200 -0.043 0.000 0.766 79 S HN 0.384 nan 8.310 nan 0.000 0.528 80 M N 0.691 120.230 119.600 -0.101 0.000 2.461 80 M HA 0.409 4.938 4.480 0.081 0.000 0.255 80 M C 1.448 177.691 176.300 -0.095 0.000 1.137 80 M CA 0.384 55.630 55.300 -0.091 0.000 1.086 80 M CB 0.134 32.678 32.600 -0.093 0.000 1.356 80 M HN 0.479 nan 8.290 nan 0.000 0.487 81 I N -3.266 117.230 120.570 -0.125 0.000 4.025 81 I HA 0.553 4.772 4.170 0.081 0.000 0.336 81 I C 0.938 177.014 176.117 -0.067 0.000 1.390 81 I CA -0.187 61.048 61.300 -0.107 0.000 1.099 81 I CB -0.336 37.559 38.000 -0.175 0.000 1.049 81 I HN 0.280 nan 8.210 nan 0.000 0.394 82 G N 2.641 111.404 108.800 -0.063 0.000 2.566 82 G HA2 -0.305 3.703 3.960 0.081 0.000 0.280 82 G HA3 -0.305 3.703 3.960 0.081 0.000 0.280 82 G C 0.625 175.498 174.900 -0.045 0.000 1.225 82 G CA 0.573 45.648 45.100 -0.043 0.000 0.966 82 G HN 0.425 nan 8.290 nan 0.000 0.560 83 E N 1.082 121.263 120.200 -0.031 0.000 2.418 83 E HA -0.024 4.374 4.350 0.081 0.000 0.197 83 E C 1.710 178.267 176.600 -0.072 0.000 1.026 83 E CA 0.977 57.345 56.400 -0.054 0.000 0.862 83 E CB -0.159 29.524 29.700 -0.027 0.000 0.799 83 E HN 0.517 nan 8.360 nan 0.000 0.518 84 D N 0.707 121.117 120.400 0.016 0.000 2.378 84 D HA -0.089 4.600 4.640 0.081 0.000 0.222 84 D C 1.889 178.209 176.300 0.033 0.000 0.980 84 D CA 0.698 54.769 54.000 0.118 0.000 0.907 84 D CB -0.079 40.820 40.800 0.165 0.000 0.899 84 D HN 0.150 nan 8.370 nan 0.000 0.527 85 S N 0.519 116.188 115.700 -0.051 0.000 2.442 85 S HA -0.164 4.354 4.470 0.081 0.000 0.236 85 S C 1.807 176.380 174.600 -0.046 0.000 1.007 85 S CA 0.428 58.615 58.200 -0.022 0.000 0.965 85 S CB -0.237 62.932 63.200 -0.051 0.000 0.773 85 S HN 0.250 nan 8.310 nan 0.000 0.504 86 R N 0.110 120.433 120.500 -0.294 0.000 2.152 86 R HA 0.051 4.439 4.340 0.081 0.000 0.232 86 R C 1.144 177.161 176.300 -0.473 0.000 1.117 86 R CA 1.634 57.448 56.100 -0.477 0.000 0.981 86 R CB -0.450 29.295 30.300 -0.925 0.000 0.870 86 R HN 0.586 nan 8.270 nan 0.000 0.451 87 F N -1.384 118.569 119.950 0.005 0.000 2.695 87 F HA 0.194 4.769 4.527 0.081 0.000 0.303 87 F C 0.458 176.335 175.800 0.129 0.000 1.091 87 F CA -0.811 57.142 58.000 -0.078 0.000 1.300 87 F CB 0.410 39.359 39.000 -0.086 0.000 1.071 87 F HN -0.127 nan 8.300 nan 0.000 0.578 88 F N 0.779 120.842 119.950 0.190 0.000 2.404 88 F HA 0.331 4.907 4.527 0.082 0.000 0.339 88 F C 1.130 177.107 175.800 0.295 0.000 1.105 88 F CA -0.787 57.345 58.000 0.219 0.000 1.087 88 F CB 0.227 39.312 39.000 0.140 0.000 1.143 88 F HN 0.102 nan 8.300 nan 0.000 0.491 89 H N 4.500 123.368 119.070 -0.338 0.000 2.791 89 H HA -0.298 4.306 4.556 0.081 0.000 0.302 89 H C -1.311 174.052 175.328 0.058 0.000 1.198 89 H CA 0.700 56.642 56.048 -0.177 0.000 1.145 89 H CB -1.196 28.485 29.762 -0.135 0.000 1.385 89 H HN 0.727 nan 8.280 nan 0.000 0.409 90 Y N 0.537 120.836 120.300 -0.002 0.000 2.452 90 Y HA 0.344 4.942 4.550 0.081 0.000 0.348 90 Y C 1.430 177.355 175.900 0.041 0.000 0.985 90 Y CA 1.136 59.239 58.100 0.005 0.000 1.214 90 Y CB 0.464 38.861 38.460 -0.106 0.000 1.136 90 Y HN 0.432 nan 8.280 nan 0.000 0.523 91 G N 4.725 113.243 108.800 -0.470 0.000 2.179 91 G HA2 -0.276 3.733 3.960 0.081 0.000 0.260 91 G HA3 -0.276 3.733 3.960 0.081 0.000 0.260 91 G C -0.123 174.644 174.900 -0.222 0.000 0.977 91 G CA 0.153 45.056 45.100 -0.328 0.000 0.641 91 G HN 0.635 nan 8.290 nan 0.000 0.533 92 L N 0.654 121.676 121.223 -0.336 0.000 2.418 92 L HA 0.601 4.989 4.340 0.081 0.000 0.265 92 L C 1.018 177.689 176.870 -0.333 0.000 1.143 92 L CA -0.089 54.497 54.840 -0.423 0.000 0.809 92 L CB 1.327 42.907 42.059 -0.798 0.000 1.124 92 L HN 0.204 nan 8.230 nan 0.000 0.456 93 T N -0.374 114.060 114.554 -0.200 0.000 2.943 93 T HA 0.166 4.565 4.350 0.081 0.000 0.284 93 T C 1.147 175.822 174.700 -0.040 0.000 1.015 93 T CA -0.431 61.615 62.100 -0.089 0.000 1.042 93 T CB 1.571 70.388 68.868 -0.086 0.000 1.055 93 T HN 0.662 nan 8.240 nan 0.000 0.500 94 S N 1.567 117.263 115.700 -0.006 0.000 2.383 94 S HA -0.092 4.427 4.470 0.081 0.000 0.229 94 S C 2.220 176.754 174.600 -0.110 0.000 1.030 94 S CA 1.466 59.638 58.200 -0.046 0.000 1.002 94 S CB -0.274 62.866 63.200 -0.100 0.000 0.829 94 S HN 0.714 nan 8.310 nan 0.000 0.467 95 S N 1.261 116.916 115.700 -0.075 0.000 2.481 95 S HA -0.045 4.473 4.470 0.081 0.000 0.231 95 S C 1.313 175.875 174.600 -0.063 0.000 0.996 95 S CA 0.450 58.614 58.200 -0.059 0.000 0.942 95 S CB -0.303 62.888 63.200 -0.014 0.000 0.768 95 S HN 0.429 nan 8.310 nan 0.000 0.520 96 D N 1.419 121.772 120.400 -0.079 0.000 2.123 96 D HA -0.087 4.602 4.640 0.081 0.000 0.196 96 D C 1.984 178.237 176.300 -0.078 0.000 0.992 96 D CA 0.980 54.934 54.000 -0.076 0.000 0.833 96 D CB -0.282 40.454 40.800 -0.108 0.000 0.954 96 D HN 0.240 nan 8.370 nan 0.000 0.455 97 V N 0.886 120.724 119.914 -0.127 0.000 2.283 97 V HA -0.164 4.004 4.120 0.081 0.000 0.243 97 V C 2.695 178.640 176.094 -0.248 0.000 1.039 97 V CA 0.951 63.129 62.300 -0.203 0.000 1.016 97 V CB -0.463 31.160 31.823 -0.334 0.000 0.650 97 V HN 0.137 nan 8.190 nan 0.000 0.449 98 L N -0.043 121.001 121.223 -0.298 0.000 2.017 98 L HA -0.199 4.190 4.340 0.081 0.000 0.208 98 L C 2.307 179.215 176.870 0.063 0.000 1.073 98 L CA 1.727 56.484 54.840 -0.138 0.000 0.745 98 L CB -0.663 41.342 42.059 -0.089 0.000 0.894 98 L HN 0.330 nan 8.230 nan 0.000 0.432 99 D N -1.150 119.278 120.400 0.046 0.000 2.162 99 D HA -0.103 4.586 4.640 0.081 0.000 0.203 99 D C 2.236 178.601 176.300 0.109 0.000 0.967 99 D CA 1.213 55.281 54.000 0.113 0.000 0.840 99 D CB -0.112 40.743 40.800 0.092 0.000 0.972 99 D HN 0.190 nan 8.370 nan 0.000 0.482 100 T N 0.452 115.042 114.554 0.060 0.000 2.746 100 T HA -0.093 4.305 4.350 0.081 0.000 0.267 100 T C 1.982 176.727 174.700 0.074 0.000 1.039 100 T CA 1.384 63.517 62.100 0.055 0.000 1.142 100 T CB -0.201 68.685 68.868 0.029 0.000 0.866 100 T HN 0.167 nan 8.240 nan 0.000 0.444 101 A N 2.106 124.992 122.820 0.109 0.000 1.930 101 A HA -0.106 4.263 4.320 0.081 0.000 0.217 101 A C 2.258 179.924 177.584 0.136 0.000 1.175 101 A CA 1.247 53.379 52.037 0.157 0.000 0.627 101 A CB -0.515 18.695 19.000 0.350 0.000 0.815 101 A HN 0.343 nan 8.150 nan 0.000 0.443 102 N N 0.229 119.039 118.700 0.184 0.000 2.244 102 N HA -0.074 4.715 4.740 0.081 0.000 0.183 102 N C 1.908 177.446 175.510 0.046 0.000 1.016 102 N CA 1.376 54.540 53.050 0.189 0.000 0.866 102 N CB -0.279 38.418 38.487 0.351 0.000 0.980 102 N HN 0.430 nan 8.380 nan 0.000 0.430 103 S N 1.257 116.984 115.700 0.045 0.000 2.356 103 S HA -0.005 4.514 4.470 0.081 0.000 0.223 103 S C 2.127 176.698 174.600 -0.049 0.000 1.032 103 S CA 0.615 58.798 58.200 -0.029 0.000 1.005 103 S CB -0.255 62.948 63.200 0.005 0.000 0.867 103 S HN 0.261 nan 8.310 nan 0.000 0.449 104 L N 1.178 122.389 121.223 -0.021 0.000 2.013 104 L HA -0.250 4.138 4.340 0.081 0.000 0.212 104 L C 2.809 179.624 176.870 -0.091 0.000 1.073 104 L CA 1.474 56.289 54.840 -0.042 0.000 0.753 104 L CB -0.786 41.261 42.059 -0.019 0.000 0.890 104 L HN 0.345 nan 8.230 nan 0.000 0.432 105 A N -0.041 122.708 122.820 -0.118 0.000 1.877 105 A HA -0.156 4.213 4.320 0.081 0.000 0.216 105 A C 2.222 179.716 177.584 -0.150 0.000 1.186 105 A CA 1.492 53.378 52.037 -0.251 0.000 0.620 105 A CB -0.717 18.084 19.000 -0.333 0.000 0.822 105 A HN 0.376 nan 8.150 nan 0.000 0.443 106 L N -0.527 120.621 121.223 -0.126 0.000 2.141 106 L HA -0.116 4.273 4.340 0.081 0.000 0.209 106 L C 2.476 179.318 176.870 -0.047 0.000 1.094 106 L CA 0.639 55.362 54.840 -0.196 0.000 0.763 106 L CB -0.494 41.160 42.059 -0.675 0.000 0.908 106 L HN 0.238 nan 8.230 nan 0.000 0.437 107 V N 0.022 119.904 119.914 -0.054 0.000 2.295 107 V HA -0.274 3.895 4.120 0.081 0.000 0.246 107 V C 2.542 178.651 176.094 0.024 0.000 1.049 107 V CA 2.042 64.351 62.300 0.016 0.000 1.024 107 V CB -0.359 31.454 31.823 -0.017 0.000 0.648 107 V HN 0.422 nan 8.190 nan 0.000 0.447 108 E N 0.717 120.898 120.200 -0.030 0.000 2.072 108 E HA -0.146 4.252 4.350 0.081 0.000 0.191 108 E C 2.106 178.691 176.600 -0.026 0.000 0.985 108 E CA 1.637 58.007 56.400 -0.050 0.000 0.801 108 E CB -0.512 29.119 29.700 -0.115 0.000 0.750 108 E HN 0.492 nan 8.360 nan 0.000 0.452 109 A N 0.268 123.092 122.820 0.007 0.000 1.902 109 A HA -0.049 4.320 4.320 0.081 0.000 0.217 109 A C 2.481 180.155 177.584 0.149 0.000 1.181 109 A CA 1.830 53.928 52.037 0.101 0.000 0.623 109 A CB -1.397 17.781 19.000 0.297 0.000 0.818 109 A HN 0.416 nan 8.150 nan 0.000 0.443 110 G N -0.222 108.708 108.800 0.218 0.000 2.446 110 G HA2 -0.271 3.737 3.960 0.081 0.000 0.217 110 G HA3 -0.271 3.737 3.960 0.081 0.000 0.217 110 G C 1.681 176.642 174.900 0.102 0.000 1.168 110 G CA 1.191 46.405 45.100 0.190 0.000 0.771 110 G HN 0.584 nan 8.290 nan 0.000 0.551 111 K N -0.187 120.258 120.400 0.074 0.000 2.097 111 K HA 0.065 4.433 4.320 0.081 0.000 0.206 111 K C 2.447 179.074 176.600 0.044 0.000 1.049 111 K CA 0.775 57.091 56.287 0.048 0.000 0.933 111 K CB -0.202 32.313 32.500 0.026 0.000 0.717 111 K HN 0.342 nan 8.250 nan 0.000 0.442 112 I N 0.795 121.379 120.570 0.023 0.000 2.179 112 I HA -0.284 3.935 4.170 0.081 0.000 0.242 112 I C 2.001 178.176 176.117 0.097 0.000 1.088 112 I CA 0.783 62.084 61.300 0.001 0.000 1.357 112 I CB -0.181 37.734 38.000 -0.141 0.000 1.051 112 I HN 0.092 nan 8.210 nan 0.000 0.409 113 L N -0.022 121.272 121.223 0.117 0.000 2.042 113 L HA -0.215 4.173 4.340 0.081 0.000 0.210 113 L C 2.411 179.360 176.870 0.132 0.000 1.076 113 L CA 1.772 56.717 54.840 0.175 0.000 0.749 113 L CB -1.359 40.777 42.059 0.129 0.000 0.893 113 L HN 0.262 nan 8.230 nan 0.000 0.432 114 L N 0.280 121.558 121.223 0.092 0.000 2.056 114 L HA -0.142 4.247 4.340 0.081 0.000 0.207 114 L C 2.699 179.620 176.870 0.084 0.000 1.078 114 L CA 2.368 57.252 54.840 0.072 0.000 0.749 114 L CB -0.981 41.111 42.059 0.055 0.000 0.901 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 E N -0.579 119.674 120.200 0.089 0.000 2.077 115 E HA -0.223 4.175 4.350 0.081 0.000 0.193 115 E C 2.270 178.941 176.600 0.119 0.000 0.989 115 E CA 1.643 58.099 56.400 0.093 0.000 0.800 115 E CB -1.401 28.350 29.700 0.086 0.000 0.746 115 E HN 0.797 nan 8.360 nan 0.000 0.452 116 S N 0.051 115.845 115.700 0.157 0.000 2.382 116 S HA -0.071 4.448 4.470 0.081 0.000 0.228 116 S C 2.133 176.815 174.600 0.136 0.000 1.027 116 S CA 1.386 59.673 58.200 0.145 0.000 0.991 116 S CB -0.280 63.020 63.200 0.167 0.000 0.823 116 S HN 0.417 nan 8.310 nan 0.000 0.469 117 L N 1.469 122.775 121.223 0.139 0.000 2.109 117 L HA 0.177 4.565 4.340 0.081 0.000 0.207 117 L C 2.334 179.298 176.870 0.157 0.000 1.086 117 L CA 1.624 56.566 54.840 0.170 0.000 0.760 117 L CB -0.621 41.509 42.059 0.118 0.000 0.910 117 L HN 0.186 nan 8.230 nan 0.000 0.437 118 K N -0.407 120.058 120.400 0.108 0.000 2.097 118 K HA -0.191 4.178 4.320 0.081 0.000 0.206 118 K C 1.932 178.606 176.600 0.123 0.000 1.049 118 K CA 1.818 58.158 56.287 0.089 0.000 0.933 118 K CB -0.162 32.377 32.500 0.066 0.000 0.717 118 K HN 0.467 nan 8.250 nan 0.000 0.442 119 E N 0.095 120.379 120.200 0.140 0.000 2.077 119 E HA -0.193 4.205 4.350 0.081 0.000 0.193 119 E C 1.847 178.587 176.600 0.233 0.000 0.989 119 E CA 0.887 57.380 56.400 0.155 0.000 0.800 119 E CB -0.154 29.622 29.700 0.127 0.000 0.746 119 E HN 0.188 nan 8.360 nan 0.000 0.452 120 F N 1.498 121.483 119.950 0.057 0.000 2.095 120 F HA -0.235 4.339 4.527 0.078 0.000 0.298 120 F C 2.179 178.054 175.800 0.125 0.000 1.104 120 F CA 0.690 58.730 58.000 0.065 0.000 1.232 120 F CB -0.793 38.224 39.000 0.028 0.000 0.987 120 F HN 0.052 nan 8.300 nan 0.000 0.475 121 C N 0.597 119.949 119.300 0.085 0.000 2.413 121 C HA -0.218 4.290 4.460 0.081 0.000 0.276 121 C C 2.555 177.706 174.990 0.267 0.000 1.248 121 C CA 1.383 60.451 59.018 0.084 0.000 1.742 121 C CB -1.184 26.572 27.740 0.026 0.000 2.017 121 C HN 0.462 nan 8.230 nan 0.000 0.481 122 D N 0.411 120.939 120.400 0.213 0.000 2.123 122 D HA -0.109 4.579 4.640 0.081 0.000 0.196 122 D C 2.173 178.606 176.300 0.221 0.000 0.992 122 D CA 1.105 55.235 54.000 0.217 0.000 0.833 122 D CB -0.535 40.361 40.800 0.159 0.000 0.954 122 D HN 0.295 nan 8.370 nan 0.000 0.455 123 V N 0.989 121.024 119.914 0.201 0.000 2.343 123 V HA -0.211 3.958 4.120 0.081 0.000 0.247 123 V C 2.644 178.834 176.094 0.161 0.000 1.051 123 V CA 1.128 63.542 62.300 0.190 0.000 1.036 123 V CB -0.435 31.539 31.823 0.252 0.000 0.654 123 V HN 0.182 nan 8.190 nan 0.000 0.451 124 L N -1.104 120.196 121.223 0.128 0.000 2.046 124 L HA -0.227 4.162 4.340 0.081 0.000 0.208 124 L C 2.390 179.296 176.870 0.060 0.000 1.077 124 L CA 2.027 56.923 54.840 0.094 0.000 0.747 124 L CB -0.549 41.529 42.059 0.033 0.000 0.896 124 L HN 0.551 nan 8.230 nan 0.000 0.432 125 W N 1.453 122.653 121.300 -0.166 0.000 2.358 125 W HA -0.233 4.478 4.660 0.085 0.000 0.303 125 W C 2.297 178.701 176.519 -0.191 0.000 1.208 125 W CA 1.936 59.030 57.345 -0.419 0.000 1.274 125 W CB 0.004 29.195 29.460 -0.449 0.000 1.138 125 W HN 0.299 nan 8.180 nan 0.000 0.515 126 E N 0.106 120.287 120.200 -0.032 0.000 2.058 126 E HA -0.234 4.165 4.350 0.081 0.000 0.194 126 E C 2.038 178.537 176.600 -0.167 0.000 0.997 126 E CA 2.073 58.403 56.400 -0.117 0.000 0.801 126 E CB -0.301 29.407 29.700 0.015 0.000 0.746 126 E HN 0.085 nan 8.360 nan 0.000 0.450 127 V N 0.927 120.808 119.914 -0.055 0.000 2.453 127 V HA -0.189 3.980 4.120 0.081 0.000 0.247 127 V C 2.392 178.462 176.094 -0.039 0.000 1.048 127 V CA 1.560 63.878 62.300 0.030 0.000 1.049 127 V CB -0.544 31.386 31.823 0.177 0.000 0.672 127 V HN 0.417 nan 8.190 nan 0.000 0.457 128 A N 0.274 122.995 122.820 -0.165 0.000 1.902 128 A HA -0.233 4.136 4.320 0.081 0.000 0.217 128 A C 2.106 179.564 177.584 -0.210 0.000 1.181 128 A CA 2.004 53.931 52.037 -0.183 0.000 0.623 128 A CB -0.650 18.187 19.000 -0.272 0.000 0.818 128 A HN 0.604 nan 8.150 nan 0.000 0.443 129 N N -0.736 117.690 118.700 -0.457 0.000 2.188 129 N HA -0.157 4.631 4.740 0.081 0.000 0.184 129 N C 1.974 177.183 175.510 -0.501 0.000 1.018 129 N CA 1.243 53.929 53.050 -0.607 0.000 0.858 129 N CB -0.290 37.752 38.487 -0.742 0.000 0.989 129 N HN 0.590 nan 8.380 nan 0.000 0.426 130 R N 0.443 120.673 120.500 -0.450 0.000 2.103 130 R HA -0.156 4.232 4.340 0.081 0.000 0.242 130 R C 0.564 176.444 176.300 -0.700 0.000 1.142 130 R CA 1.559 57.304 56.100 -0.592 0.000 0.960 130 R CB -0.124 29.748 30.300 -0.714 0.000 0.858 130 R HN 0.298 nan 8.270 nan 0.000 0.439 131 Y N 0.011 120.243 120.300 -0.115 0.000 2.756 131 Y HA 0.197 4.795 4.550 0.080 0.000 0.300 131 Y C 1.442 177.260 175.900 -0.136 0.000 1.113 131 Y CA -0.438 57.641 58.100 -0.035 0.000 1.291 131 Y CB 0.428 39.004 38.460 0.193 0.000 1.175 131 Y HN 0.046 nan 8.280 nan 0.000 0.534 132 K N 0.003 120.214 120.400 -0.314 0.000 2.113 132 K HA -0.196 4.173 4.320 0.081 0.000 0.208 132 K C 0.701 177.017 176.600 -0.472 0.000 1.047 132 K CA 1.641 57.553 56.287 -0.625 0.000 0.928 132 K CB 0.035 31.826 32.500 -1.183 0.000 0.716 132 K HN 0.436 nan 8.250 nan 0.000 0.446 133 H N -0.481 118.531 119.070 -0.096 0.000 2.592 133 H HA 0.146 4.751 4.556 0.082 0.000 0.279 133 H C -0.362 174.992 175.328 0.043 0.000 1.089 133 H CA 0.009 56.039 56.048 -0.030 0.000 1.150 133 H CB 0.449 30.178 29.762 -0.055 0.000 1.575 133 H HN 0.003 nan 8.280 nan 0.000 0.547 134 T N 5.079 119.737 114.554 0.174 0.000 2.769 134 T HA 0.133 4.532 4.350 0.081 0.000 0.293 134 T C -2.353 172.441 174.700 0.157 0.000 0.931 134 T CA -1.049 61.163 62.100 0.186 0.000 1.139 134 T CB 1.169 70.205 68.868 0.281 0.000 0.881 134 T HN 0.119 nan 8.240 nan 0.000 0.532 135 P HA 0.377 nan 4.420 nan 0.000 0.275 135 P C -0.215 177.121 177.300 0.060 0.000 1.227 135 P CA -0.221 62.938 63.100 0.098 0.000 0.781 135 P CB 0.880 32.638 31.700 0.096 0.000 0.906 136 T N 1.951 116.530 114.554 0.042 0.000 2.792 136 T HA 0.516 4.915 4.350 0.081 0.000 0.303 136 T C -1.355 173.305 174.700 -0.068 0.000 1.310 136 T CA -0.560 61.534 62.100 -0.009 0.000 1.007 136 T CB 0.661 69.554 68.868 0.042 0.000 1.335 136 T HN 0.124 nan 8.240 nan 0.000 0.504 137 I N 2.673 123.151 120.570 -0.153 0.000 2.325 137 I HA 0.629 4.848 4.170 0.081 0.000 0.291 137 I C 0.801 176.800 176.117 -0.196 0.000 1.019 137 I CA 0.005 61.147 61.300 -0.262 0.000 1.302 137 I CB 0.595 38.269 38.000 -0.545 0.000 1.401 137 I HN 0.691 nan 8.210 nan 0.000 0.485 138 G N 7.224 115.932 108.800 -0.153 0.000 2.442 138 G HA2 0.413 4.421 3.960 0.081 0.000 0.249 138 G HA3 0.413 4.421 3.960 0.081 0.000 0.249 138 G C -0.423 174.420 174.900 -0.095 0.000 1.263 138 G CA -0.575 44.470 45.100 -0.092 0.000 0.846 138 G HN 0.667 nan 8.290 nan 0.000 0.555 139 R N 0.414 120.880 120.500 -0.056 0.000 2.532 139 R HA 0.519 4.907 4.340 0.081 0.000 0.297 139 R C -0.600 175.668 176.300 -0.055 0.000 0.984 139 R CA -0.634 55.449 56.100 -0.028 0.000 0.884 139 R CB 2.149 32.442 30.300 -0.011 0.000 1.182 139 R HN 0.690 nan 8.270 nan 0.000 0.442 140 T N -0.807 113.712 114.554 -0.059 0.000 2.841 140 T HA 0.273 4.672 4.350 0.081 0.000 0.283 140 T C 0.210 174.807 174.700 -0.172 0.000 1.000 140 T CA -0.783 61.195 62.100 -0.204 0.000 0.977 140 T CB 1.011 69.735 68.868 -0.240 0.000 0.979 140 T HN 0.833 nan 8.240 nan 0.000 0.446 141 H N 1.290 120.357 119.070 -0.005 0.000 2.958 141 H HA -0.245 4.360 4.556 0.082 0.000 0.274 141 H C 1.512 176.828 175.328 -0.019 0.000 1.184 141 H CA 1.287 57.330 56.048 -0.009 0.000 1.143 141 H CB -1.805 27.953 29.762 -0.007 0.000 1.297 141 H HN 1.814 nan 8.280 nan 0.000 0.356 142 G N -1.111 107.697 108.800 0.015 0.000 2.148 142 G HA2 -0.276 3.732 3.960 0.081 0.000 0.254 142 G HA3 -0.276 3.732 3.960 0.081 0.000 0.254 142 G C 0.213 175.140 174.900 0.046 0.000 0.981 142 G CA 0.381 45.473 45.100 -0.014 0.000 0.670 142 G HN 0.514 nan 8.290 nan 0.000 0.528 143 V N 1.099 121.061 119.914 0.080 0.000 2.555 143 V HA 0.534 4.702 4.120 0.081 0.000 0.302 143 V C 0.420 176.608 176.094 0.156 0.000 1.038 143 V CA -1.406 60.951 62.300 0.095 0.000 0.887 143 V CB 1.607 33.478 31.823 0.079 0.000 0.991 143 V HN 0.326 nan 8.190 nan 0.000 0.434 144 H N 2.395 121.459 119.070 -0.010 0.000 2.964 144 H HA 0.428 5.032 4.556 0.081 0.000 0.328 144 H C 0.565 175.852 175.328 -0.068 0.000 1.030 144 H CA 0.642 56.663 56.048 -0.045 0.000 1.445 144 H CB 1.106 30.840 29.762 -0.046 0.000 1.449 144 H HN 0.833 nan 8.280 nan 0.000 0.581 145 A N 3.508 126.324 122.820 -0.006 0.000 2.195 145 A HA 0.316 4.685 4.320 0.081 0.000 0.212 145 A C -0.124 177.370 177.584 -0.150 0.000 2.368 145 A CA -0.015 51.993 52.037 -0.049 0.000 1.424 145 A CB 0.527 19.509 19.000 -0.031 0.000 1.095 145 A HN 0.647 nan 8.150 nan 0.000 0.516 146 E N -0.226 119.857 120.200 -0.196 0.000 2.343 146 E HA 0.456 4.855 4.350 0.081 0.000 0.270 146 E C -2.844 173.520 176.600 -0.393 0.000 0.895 146 E CA -2.316 53.850 56.400 -0.389 0.000 0.767 146 E CB 2.119 31.676 29.700 -0.238 0.000 1.248 146 E HN 0.147 nan 8.360 nan 0.000 0.440 147 P HA -0.005 nan 4.420 nan 0.000 0.268 147 P C -0.521 176.729 177.300 -0.085 0.000 1.208 147 P CA 0.213 63.131 63.100 -0.303 0.000 0.777 147 P CB 0.762 32.302 31.700 -0.267 0.000 0.875 148 T N -0.162 114.389 114.554 -0.005 0.000 2.626 148 T HA 0.539 4.937 4.350 0.081 0.000 0.299 148 T C -1.212 173.539 174.700 0.085 0.000 1.181 148 T CA -0.489 61.651 62.100 0.066 0.000 1.053 148 T CB 0.530 69.422 68.868 0.040 0.000 1.566 148 T HN 0.307 nan 8.240 nan 0.000 0.486 149 S N -0.018 115.739 115.700 0.095 0.000 2.537 149 S HA 0.520 5.039 4.470 0.081 0.000 0.301 149 S C 0.560 175.217 174.600 0.096 0.000 1.092 149 S CA -0.564 57.706 58.200 0.116 0.000 1.048 149 S CB 1.024 64.304 63.200 0.134 0.000 1.053 149 S HN 0.608 nan 8.310 nan 0.000 0.501 150 F N 3.951 123.887 119.950 -0.023 0.000 2.234 150 F HA 0.178 4.755 4.527 0.083 0.000 0.299 150 F C 2.067 177.810 175.800 -0.096 0.000 1.087 150 F CA 1.819 59.764 58.000 -0.092 0.000 1.340 150 F CB -0.836 38.091 39.000 -0.122 0.000 1.031 150 F HN 0.775 nan 8.300 nan 0.000 0.500 151 G N 0.710 109.475 108.800 -0.058 0.000 2.442 151 G HA2 -0.233 3.776 3.960 0.081 0.000 0.219 151 G HA3 -0.233 3.776 3.960 0.081 0.000 0.219 151 G C 1.846 176.683 174.900 -0.105 0.000 1.141 151 G CA 0.956 46.008 45.100 -0.079 0.000 0.763 151 G HN 0.433 nan 8.290 nan 0.000 0.554 152 L N -0.013 121.183 121.223 -0.044 0.000 2.083 152 L HA -0.054 4.335 4.340 0.081 0.000 0.209 152 L C 2.854 179.520 176.870 -0.339 0.000 1.083 152 L CA 1.497 56.251 54.840 -0.143 0.000 0.752 152 L CB -0.285 41.762 42.059 -0.021 0.000 0.899 152 L HN 0.281 nan 8.230 nan 0.000 0.433 153 K N 0.063 120.200 120.400 -0.438 0.000 2.026 153 K HA -0.166 4.203 4.320 0.081 0.000 0.208 153 K C 1.932 177.865 176.600 -1.111 0.000 1.048 153 K CA 1.601 57.511 56.287 -0.629 0.000 0.929 153 K CB 0.017 32.154 32.500 -0.606 0.000 0.713 153 K HN 0.095 nan 8.250 nan 0.000 0.439 154 V N 1.660 120.802 119.914 -1.285 0.000 2.490 154 V HA -0.221 3.948 4.120 0.081 0.000 0.250 154 V C 2.263 177.969 176.094 -0.647 0.000 1.061 154 V CA 1.304 62.841 62.300 -1.272 0.000 1.064 154 V CB -0.433 30.848 31.823 -0.904 0.000 0.670 154 V HN 0.348 nan 8.190 nan 0.000 0.461 155 L N 1.501 122.392 121.223 -0.554 0.000 2.131 155 L HA -0.004 4.385 4.340 0.081 0.000 0.210 155 L C 2.314 178.984 176.870 -0.334 0.000 1.092 155 L CA 2.168 56.704 54.840 -0.506 0.000 0.759 155 L CB -1.105 40.455 42.059 -0.833 0.000 0.903 155 L HN 0.270 nan 8.230 nan 0.000 0.435 156 G N -1.128 107.486 108.800 -0.309 0.000 2.418 156 G HA2 -0.268 3.740 3.960 0.081 0.000 0.217 156 G HA3 -0.268 3.740 3.960 0.081 0.000 0.217 156 G C 1.121 176.059 174.900 0.063 0.000 1.158 156 G CA 0.788 45.824 45.100 -0.107 0.000 0.771 156 G HN 0.455 nan 8.290 nan 0.000 0.545 157 W N -0.106 121.129 121.300 -0.107 0.000 2.379 157 W HA 0.020 4.727 4.660 0.078 0.000 0.307 157 W C 2.197 178.627 176.519 -0.147 0.000 1.200 157 W CA 0.202 57.480 57.345 -0.110 0.000 1.297 157 W CB -1.645 27.746 29.460 -0.115 0.000 1.140 157 W HN 0.318 nan 8.180 nan 0.000 0.507 158 Y N 1.453 121.719 120.300 -0.056 0.000 2.114 158 Y HA -0.350 4.253 4.550 0.089 0.000 0.282 158 Y C 2.912 178.729 175.900 -0.138 0.000 1.165 158 Y CA 2.766 60.771 58.100 -0.158 0.000 1.148 158 Y CB -0.960 37.370 38.460 -0.216 0.000 0.972 158 Y HN -0.125 nan 8.280 nan 0.000 0.504 159 S N -0.440 115.174 115.700 -0.143 0.000 2.370 159 S HA -0.291 4.228 4.470 0.081 0.000 0.226 159 S C 2.097 176.653 174.600 -0.073 0.000 1.033 159 S CA 1.712 59.869 58.200 -0.073 0.000 1.011 159 S CB -0.575 62.707 63.200 0.137 0.000 0.852 159 S HN 0.721 nan 8.310 nan 0.000 0.457 160 E N -0.226 119.956 120.200 -0.031 0.000 2.051 160 E HA -0.134 4.265 4.350 0.081 0.000 0.192 160 E C 2.098 178.657 176.600 -0.069 0.000 0.991 160 E CA 1.345 57.733 56.400 -0.019 0.000 0.799 160 E CB -0.104 29.613 29.700 0.029 0.000 0.748 160 E HN 0.427 nan 8.360 nan 0.000 0.449 161 M N 0.615 120.140 119.600 -0.125 0.000 2.229 161 M HA -0.099 4.429 4.480 0.081 0.000 0.264 161 M C 1.929 178.119 176.300 -0.183 0.000 1.063 161 M CA 1.186 56.404 55.300 -0.137 0.000 1.114 161 M CB -0.525 31.956 32.600 -0.200 0.000 1.387 161 M HN 0.015 nan 8.290 nan 0.000 0.420 162 K N 0.221 120.432 120.400 -0.314 0.000 2.097 162 K HA -0.068 4.301 4.320 0.081 0.000 0.205 162 K C 2.063 178.585 176.600 -0.129 0.000 1.050 162 K CA 0.958 57.080 56.287 -0.276 0.000 0.938 162 K CB -0.352 31.908 32.500 -0.399 0.000 0.718 162 K HN 0.419 nan 8.250 nan 0.000 0.442 163 R N 0.846 121.292 120.500 -0.090 0.000 2.105 163 R HA -0.068 4.321 4.340 0.081 0.000 0.239 163 R C 1.919 178.197 176.300 -0.036 0.000 1.135 163 R CA 1.118 57.192 56.100 -0.043 0.000 0.967 163 R CB -0.242 30.045 30.300 -0.022 0.000 0.861 163 R HN 0.205 nan 8.270 nan 0.000 0.442 164 N N 0.272 118.946 118.700 -0.043 0.000 2.331 164 N HA -0.088 4.701 4.740 0.081 0.000 0.180 164 N C 1.823 177.319 175.510 -0.023 0.000 1.019 164 N CA 0.743 53.775 53.050 -0.030 0.000 0.881 164 N CB -0.091 38.386 38.487 -0.018 0.000 0.972 164 N HN 0.012 nan 8.380 nan 0.000 0.435 165 V N 1.798 121.694 119.914 -0.031 0.000 2.287 165 V HA -0.218 3.950 4.120 0.081 0.000 0.248 165 V C 2.398 178.488 176.094 -0.007 0.000 1.053 165 V CA 1.497 63.787 62.300 -0.017 0.000 1.027 165 V CB -0.373 31.430 31.823 -0.032 0.000 0.646 165 V HN 0.282 nan 8.190 nan 0.000 0.447 166 Q N -0.137 119.655 119.800 -0.012 0.000 2.084 166 Q HA -0.173 4.215 4.340 0.081 0.000 0.202 166 Q C 2.376 178.391 176.000 0.026 0.000 0.978 166 Q CA 1.558 57.364 55.803 0.006 0.000 0.844 166 Q CB -0.423 28.316 28.738 0.001 0.000 0.898 166 Q HN 0.605 nan 8.270 nan 0.000 0.426 167 R N 0.064 120.574 120.500 0.017 0.000 2.096 167 R HA -0.103 4.286 4.340 0.081 0.000 0.235 167 R C 2.260 178.578 176.300 0.030 0.000 1.127 167 R CA 0.806 56.924 56.100 0.030 0.000 0.968 167 R CB -0.322 29.966 30.300 -0.020 0.000 0.861 167 R HN 0.110 nan 8.270 nan 0.000 0.440 168 L N 1.500 122.722 121.223 -0.002 0.000 2.109 168 L HA -0.085 4.304 4.340 0.081 0.000 0.207 168 L C 1.611 178.503 176.870 0.035 0.000 1.086 168 L CA 1.739 56.569 54.840 -0.017 0.000 0.760 168 L CB -0.306 41.738 42.059 -0.025 0.000 0.910 168 L HN 0.100 nan 8.230 nan 0.000 0.437 169 E N -0.604 119.622 120.200 0.043 0.000 2.097 169 E HA -0.260 4.139 4.350 0.081 0.000 0.196 169 E C 2.276 178.928 176.600 0.087 0.000 1.000 169 E CA 1.504 57.938 56.400 0.057 0.000 0.804 169 E CB -0.163 29.561 29.700 0.039 0.000 0.740 169 E HN 0.475 nan 8.360 nan 0.000 0.454 170 R N 0.208 120.775 120.500 0.113 0.000 2.092 170 R HA -0.058 4.330 4.340 0.081 0.000 0.231 170 R C 2.381 178.827 176.300 0.244 0.000 1.119 170 R CA 1.002 57.194 56.100 0.153 0.000 0.970 170 R CB -0.248 30.162 30.300 0.182 0.000 0.864 170 R HN 0.115 nan 8.270 nan 0.000 0.440 171 A N 1.245 124.255 122.820 0.317 0.000 1.933 171 A HA -0.134 4.234 4.320 0.081 0.000 0.218 171 A C 2.123 179.918 177.584 0.352 0.000 1.175 171 A CA 1.143 53.421 52.037 0.402 0.000 0.628 171 A CB -0.435 18.643 19.000 0.129 0.000 0.814 171 A HN 0.169 nan 8.150 nan 0.000 0.444 172 I N -0.342 120.369 120.570 0.235 0.000 2.163 172 I HA -0.291 3.928 4.170 0.081 0.000 0.243 172 I C 2.496 178.704 176.117 0.153 0.000 1.085 172 I CA 1.746 63.176 61.300 0.217 0.000 1.347 172 I CB -0.438 37.645 38.000 0.138 0.000 1.044 172 I HN 0.425 nan 8.210 nan 0.000 0.408 173 E N 0.470 120.744 120.200 0.123 0.000 2.085 173 E HA -0.235 4.163 4.350 0.081 0.000 0.194 173 E C 2.117 178.814 176.600 0.162 0.000 0.994 173 E CA 1.093 57.552 56.400 0.097 0.000 0.801 173 E CB -0.093 29.652 29.700 0.075 0.000 0.743 173 E HN 0.448 nan 8.360 nan 0.000 0.453 174 E N 0.271 120.554 120.200 0.138 0.000 2.153 174 E HA -0.148 4.251 4.350 0.081 0.000 0.194 174 E C 2.087 178.761 176.600 0.123 0.000 0.988 174 E CA 1.546 57.995 56.400 0.081 0.000 0.811 174 E CB 0.086 29.783 29.700 -0.006 0.000 0.746 174 E HN 0.283 nan 8.360 nan 0.000 0.466 175 V N -2.096 117.883 119.914 0.109 0.000 3.596 175 V HA 0.179 4.348 4.120 0.081 0.000 0.289 175 V C 1.230 177.339 176.094 0.025 0.000 1.336 175 V CA 0.152 62.432 62.300 -0.034 0.000 1.137 175 V CB 0.513 32.196 31.823 -0.234 0.000 0.966 175 V HN -0.100 nan 8.190 nan 0.000 0.428 176 S N 0.632 116.381 115.700 0.081 0.000 2.840 176 S HA 0.374 4.892 4.470 0.081 0.000 0.235 176 S C -0.425 174.021 174.600 -0.255 0.000 0.968 176 S CA -0.026 58.123 58.200 -0.084 0.000 1.026 176 S CB -0.703 62.406 63.200 -0.152 0.000 0.788 176 S HN 0.717 nan 8.310 nan 0.000 0.487 177 Y N 0.342 120.605 120.300 -0.062 0.000 2.393 177 Y HA 0.664 5.256 4.550 0.069 0.000 0.341 177 Y C 0.741 176.621 175.900 -0.033 0.000 0.988 177 Y CA -0.807 57.264 58.100 -0.047 0.000 1.078 177 Y CB 1.599 40.027 38.460 -0.053 0.000 1.203 177 Y HN 0.151 nan 8.280 nan 0.000 0.453 178 G N 1.689 110.544 108.800 0.092 0.000 3.042 178 G HA2 0.772 4.780 3.960 0.081 0.000 0.278 178 G HA3 0.772 4.780 3.960 0.081 0.000 0.278 178 G C -1.686 173.256 174.900 0.070 0.000 1.371 178 G CA -1.252 43.886 45.100 0.063 0.000 1.009 178 G HN 0.552 nan 8.290 nan 0.000 0.523 179 K N -1.093 119.332 120.400 0.041 0.000 2.535 179 K HA 0.591 4.960 4.320 0.081 0.000 0.251 179 K C -1.592 175.009 176.600 0.003 0.000 0.942 179 K CA -0.849 55.456 56.287 0.030 0.000 0.798 179 K CB 2.316 34.820 32.500 0.007 0.000 1.267 179 K HN 0.242 nan 8.250 nan 0.000 0.434 180 I N 3.567 124.150 120.570 0.021 0.000 2.871 180 I HA 0.094 4.312 4.170 0.081 0.000 0.284 180 I C 0.070 176.201 176.117 0.024 0.000 1.390 180 I CA -0.436 60.863 61.300 -0.003 0.000 0.958 180 I CB 0.413 38.408 38.000 -0.008 0.000 1.618 180 I HN 0.950 nan 8.210 nan 0.000 0.595 181 S N 0.538 116.168 115.700 -0.117 0.000 2.787 181 S HA 0.515 5.033 4.470 0.081 0.000 0.255 181 S C 0.848 175.246 174.600 -0.335 0.000 1.051 181 S CA 0.054 58.009 58.200 -0.408 0.000 1.124 181 S CB 1.143 63.897 63.200 -0.743 0.000 1.104 181 S HN 0.833 nan 8.310 nan 0.000 0.623 182 G N 1.608 110.294 108.800 -0.191 0.000 2.741 182 G HA2 0.077 4.086 3.960 0.081 0.000 0.222 182 G HA3 0.077 4.086 3.960 0.081 0.000 0.222 182 G C 0.903 175.714 174.900 -0.147 0.000 1.364 182 G CA -0.254 44.752 45.100 -0.156 0.000 0.866 182 G HN 1.248 nan 8.290 nan 0.000 0.555 183 A N -1.125 121.626 122.820 -0.116 0.000 1.884 183 A HA 0.092 4.461 4.320 0.081 0.000 0.219 183 A C 2.500 180.034 177.584 -0.083 0.000 1.197 183 A CA 4.601 56.585 52.037 -0.088 0.000 0.637 183 A CB -0.768 18.189 19.000 -0.073 0.000 0.827 183 A HN 2.377 nan 8.150 nan 0.000 0.450 184 V N -5.157 114.700 119.914 -0.095 0.000 3.085 184 V HA 0.632 4.801 4.120 0.081 0.000 0.345 184 V C 1.037 177.059 176.094 -0.121 0.000 1.397 184 V CA 0.474 62.725 62.300 -0.081 0.000 1.165 184 V CB -0.665 31.124 31.823 -0.057 0.000 1.153 184 V HN 1.720 nan 8.190 nan 0.000 0.495 185 G N 2.728 111.412 108.800 -0.194 0.000 2.141 185 G HA2 -0.293 3.715 3.960 0.081 0.000 0.242 185 G HA3 -0.293 3.715 3.960 0.081 0.000 0.242 185 G C 0.253 174.890 174.900 -0.439 0.000 0.982 185 G CA 0.476 45.399 45.100 -0.294 0.000 0.662 185 G HN 0.956 nan 8.290 nan 0.000 0.527 186 N N -0.708 117.783 118.700 -0.348 0.000 2.204 186 N HA 0.317 5.105 4.740 0.081 0.000 0.219 186 N C 0.724 176.155 175.510 -0.132 0.000 1.151 186 N CA -0.334 52.583 53.050 -0.222 0.000 0.867 186 N CB -0.284 38.166 38.487 -0.063 0.000 1.043 186 N HN 0.779 nan 8.380 nan 0.000 0.516 187 Y N -1.732 118.553 120.300 -0.025 0.000 4.490 187 Y HA -0.318 4.280 4.550 0.079 0.000 0.233 187 Y C 1.665 177.555 175.900 -0.017 0.000 1.101 187 Y CA 0.225 58.309 58.100 -0.025 0.000 2.010 187 Y CB -2.124 36.321 38.460 -0.024 0.000 1.622 187 Y HN 0.337 nan 8.280 nan 0.000 0.675 188 A N 0.325 123.166 122.820 0.034 0.000 1.969 188 A HA -0.161 4.208 4.320 0.081 0.000 0.218 188 A C 1.948 179.548 177.584 0.026 0.000 1.169 188 A CA 1.982 54.037 52.037 0.029 0.000 0.635 188 A CB -0.240 18.755 19.000 -0.008 0.000 0.810 188 A HN 0.579 nan 8.150 nan 0.000 0.445 189 N N -1.706 116.996 118.700 0.003 0.000 2.197 189 N HA 0.183 4.972 4.740 0.081 0.000 0.201 189 N C -0.425 175.095 175.510 0.017 0.000 1.148 189 N CA 0.580 53.615 53.050 -0.025 0.000 0.883 189 N CB 1.583 40.014 38.487 -0.092 0.000 1.012 189 N HN 0.284 nan 8.380 nan 0.000 0.507 190 V N 1.803 121.765 119.914 0.081 0.000 2.851 190 V HA 0.515 4.684 4.120 0.081 0.000 0.307 190 V C -2.854 173.340 176.094 0.166 0.000 1.129 190 V CA -1.979 60.404 62.300 0.140 0.000 0.932 190 V CB 3.042 34.913 31.823 0.080 0.000 1.024 190 V HN -0.175 nan 8.190 nan 0.000 0.426 191 P HA 0.421 nan 4.420 nan 0.000 0.277 191 P C -2.349 174.882 177.300 -0.114 0.000 1.240 191 P CA -1.770 61.341 63.100 0.018 0.000 0.798 191 P CB 0.637 32.330 31.700 -0.011 0.000 0.979 192 P HA -0.136 nan 4.420 nan 0.000 0.219 192 P C 0.891 177.981 177.300 -0.350 0.000 1.150 192 P CA 1.527 64.192 63.100 -0.725 0.000 0.814 192 P CB 0.161 31.222 31.700 -1.065 0.000 0.787 193 E N -0.080 119.976 120.200 -0.241 0.000 2.153 193 E HA -0.104 4.294 4.350 0.081 0.000 0.194 193 E C 2.125 178.616 176.600 -0.182 0.000 0.988 193 E CA 0.855 57.149 56.400 -0.176 0.000 0.811 193 E CB -1.150 28.477 29.700 -0.122 0.000 0.746 193 E HN 0.052 nan 8.360 nan 0.000 0.466 194 V N 1.032 120.819 119.914 -0.212 0.000 2.307 194 V HA -0.272 3.896 4.120 0.081 0.000 0.245 194 V C 2.383 178.348 176.094 -0.216 0.000 1.045 194 V CA 2.087 64.219 62.300 -0.281 0.000 1.024 194 V CB -0.448 31.058 31.823 -0.528 0.000 0.651 194 V HN 0.332 nan 8.190 nan 0.000 0.449 195 E N 0.307 120.417 120.200 -0.150 0.000 2.058 195 E HA -0.286 4.112 4.350 0.081 0.000 0.194 195 E C 2.123 178.646 176.600 -0.127 0.000 0.997 195 E CA 1.862 58.214 56.400 -0.081 0.000 0.801 195 E CB -0.098 29.636 29.700 0.057 0.000 0.746 195 E HN 0.734 nan 8.360 nan 0.000 0.450 196 E N 0.424 120.529 120.200 -0.157 0.000 2.051 196 E HA -0.174 4.225 4.350 0.081 0.000 0.192 196 E C 2.215 178.671 176.600 -0.240 0.000 0.991 196 E CA 1.214 57.514 56.400 -0.167 0.000 0.799 196 E CB 0.028 29.635 29.700 -0.156 0.000 0.748 196 E HN 0.178 nan 8.360 nan 0.000 0.449 197 K N 0.463 120.692 120.400 -0.285 0.000 2.002 197 K HA -0.108 4.261 4.320 0.081 0.000 0.209 197 K C 2.282 178.403 176.600 -0.799 0.000 1.048 197 K CA 1.074 57.070 56.287 -0.485 0.000 0.930 197 K CB -0.197 32.097 32.500 -0.342 0.000 0.714 197 K HN 0.057 nan 8.250 nan 0.000 0.438 198 A N 1.555 124.116 122.820 -0.432 0.000 1.883 198 A HA -0.163 4.206 4.320 0.081 0.000 0.217 198 A C 2.142 179.607 177.584 -0.198 0.000 1.186 198 A CA 1.423 53.322 52.037 -0.231 0.000 0.624 198 A CB -0.725 18.246 19.000 -0.049 0.000 0.822 198 A HN 0.179 nan 8.150 nan 0.000 0.444 199 L N 0.390 121.504 121.223 -0.182 0.000 2.141 199 L HA -0.157 4.232 4.340 0.081 0.000 0.209 199 L C 3.010 179.790 176.870 -0.149 0.000 1.094 199 L CA 1.397 56.166 54.840 -0.119 0.000 0.763 199 L CB -0.537 41.464 42.059 -0.097 0.000 0.908 199 L HN 0.638 nan 8.230 nan 0.000 0.437 200 S N -0.477 115.075 115.700 -0.247 0.000 2.383 200 S HA -0.246 4.273 4.470 0.081 0.000 0.229 200 S C 1.962 176.493 174.600 -0.115 0.000 1.030 200 S CA 1.089 59.163 58.200 -0.209 0.000 1.002 200 S CB -0.905 62.147 63.200 -0.248 0.000 0.829 200 S HN 0.489 nan 8.310 nan 0.000 0.467 201 Y N 1.457 121.742 120.300 -0.024 0.000 2.274 201 Y HA 0.110 4.709 4.550 0.082 0.000 0.290 201 Y C 2.160 178.054 175.900 -0.011 0.000 1.145 201 Y CA 0.558 58.650 58.100 -0.013 0.000 1.203 201 Y CB -0.314 38.145 38.460 -0.001 0.000 0.984 201 Y HN 0.244 nan 8.280 nan 0.000 0.533 202 L N -0.741 120.549 121.223 0.112 0.000 2.591 202 L HA 0.187 4.576 4.340 0.081 0.000 0.228 202 L C 1.535 178.413 176.870 0.012 0.000 1.133 202 L CA 0.648 55.525 54.840 0.061 0.000 0.880 202 L CB -0.316 41.770 42.059 0.044 0.000 1.033 202 L HN 0.456 nan 8.230 nan 0.000 0.450 203 G N 0.575 109.371 108.800 -0.008 0.000 2.136 203 G HA2 -0.247 3.762 3.960 0.081 0.000 0.242 203 G HA3 -0.247 3.762 3.960 0.081 0.000 0.242 203 G C -0.036 174.817 174.900 -0.078 0.000 0.989 203 G CA -0.047 45.032 45.100 -0.036 0.000 0.682 203 G HN 0.231 nan 8.290 nan 0.000 0.522 204 L N -0.955 120.208 121.223 -0.099 0.000 2.303 204 L HA 0.695 5.084 4.340 0.081 0.000 0.266 204 L C 0.498 177.243 176.870 -0.208 0.000 1.011 204 L CA -1.203 53.545 54.840 -0.153 0.000 0.818 204 L CB 1.743 43.740 42.059 -0.103 0.000 1.326 204 L HN -0.023 nan 8.230 nan 0.000 0.435 205 K N 1.311 121.501 120.400 -0.350 0.000 2.166 205 K HA 0.474 4.843 4.320 0.081 0.000 0.245 205 K C -2.533 173.971 176.600 -0.161 0.000 0.967 205 K CA -1.710 54.375 56.287 -0.336 0.000 0.863 205 K CB 1.449 33.562 32.500 -0.645 0.000 1.107 205 K HN 0.241 nan 8.250 nan 0.000 0.436 206 P HA 0.041 nan 4.420 nan 0.000 0.276 206 P C -0.795 176.652 177.300 0.244 0.000 1.235 206 P CA -0.223 62.927 63.100 0.084 0.000 0.772 206 P CB 0.693 32.425 31.700 0.053 0.000 0.871 207 E N 5.628 125.975 120.200 0.244 0.000 2.465 207 E HA -0.024 4.375 4.350 0.081 0.000 0.260 207 E C -1.485 175.189 176.600 0.123 0.000 0.980 207 E CA -1.007 55.503 56.400 0.183 0.000 0.927 207 E CB -0.035 29.718 29.700 0.089 0.000 0.934 207 E HN 0.296 nan 8.360 nan 0.000 0.459 208 P HA -0.058 nan 4.420 nan 0.000 0.217 208 P C -0.670 176.670 177.300 0.066 0.000 1.151 208 P CA 0.763 63.902 63.100 0.066 0.000 0.828 208 P CB 0.302 32.016 31.700 0.023 0.000 0.788 209 V N -1.512 118.422 119.914 0.033 0.000 2.524 209 V HA 0.429 4.597 4.120 0.081 0.000 0.297 209 V C -0.103 175.992 176.094 0.001 0.000 1.035 209 V CA -0.917 61.402 62.300 0.032 0.000 0.867 209 V CB 1.468 33.298 31.823 0.011 0.000 1.004 209 V HN 0.004 nan 8.190 nan 0.000 0.426 210 S N 2.274 117.964 115.700 -0.017 0.000 2.681 210 S HA 0.857 5.375 4.470 0.081 0.000 0.299 210 S C 0.351 174.914 174.600 -0.062 0.000 1.113 210 S CA 0.002 58.178 58.200 -0.039 0.000 1.013 210 S CB 2.128 65.300 63.200 -0.046 0.000 1.076 210 S HN 1.005 nan 8.310 nan 0.000 0.534 211 T N -1.417 113.109 114.554 -0.047 0.000 3.123 211 T HA 0.285 4.684 4.350 0.081 0.000 0.266 211 T C 1.279 175.942 174.700 -0.062 0.000 1.170 211 T CA -0.149 61.924 62.100 -0.045 0.000 0.978 211 T CB -0.607 68.255 68.868 -0.010 0.000 2.402 211 T HN 0.631 nan 8.240 nan 0.000 0.525 212 Q N 0.371 120.149 119.800 -0.038 0.000 2.291 212 Q HA 0.046 4.435 4.340 0.081 0.000 0.206 212 Q C 0.669 176.646 176.000 -0.038 0.000 0.976 212 Q CA 0.780 56.557 55.803 -0.043 0.000 0.875 212 Q CB -0.316 28.411 28.738 -0.019 0.000 0.927 212 Q HN 0.607 nan 8.270 nan 0.000 0.450 213 V N -4.035 115.859 119.914 -0.033 0.000 3.126 213 V HA 0.542 4.710 4.120 0.081 0.000 0.314 213 V C -0.029 176.053 176.094 -0.020 0.000 1.138 213 V CA -1.228 61.051 62.300 -0.035 0.000 1.034 213 V CB 1.623 33.392 31.823 -0.089 0.000 1.075 213 V HN -0.207 nan 8.190 nan 0.000 0.442 214 V N 3.453 123.377 119.914 0.017 0.000 2.555 214 V HA 0.287 4.455 4.120 0.081 0.000 0.286 214 V C -1.864 174.276 176.094 0.076 0.000 1.044 214 V CA -1.033 61.308 62.300 0.068 0.000 1.026 214 V CB 0.908 32.825 31.823 0.156 0.000 0.981 214 V HN 0.950 nan 8.190 nan 0.000 0.480 215 P HA 0.124 nan 4.420 nan 0.000 0.268 215 P C -0.084 177.298 177.300 0.137 0.000 1.204 215 P CA -0.284 62.839 63.100 0.039 0.000 0.768 215 P CB 0.786 32.486 31.700 -0.001 0.000 0.842 216 R N 1.896 122.464 120.500 0.114 0.000 2.313 216 R HA -0.028 4.360 4.340 0.081 0.000 0.199 216 R C 1.590 178.041 176.300 0.252 0.000 0.958 216 R CA 0.596 56.837 56.100 0.235 0.000 1.047 216 R CB -0.619 29.689 30.300 0.014 0.000 0.955 216 R HN 0.550 nan 8.270 nan 0.000 0.481 217 D N -0.371 120.117 120.400 0.146 0.000 2.219 217 D HA -0.191 4.498 4.640 0.081 0.000 0.205 217 D C 1.167 177.555 176.300 0.147 0.000 0.970 217 D CA 0.745 54.824 54.000 0.133 0.000 0.851 217 D CB -0.047 40.795 40.800 0.070 0.000 0.943 217 D HN 0.189 nan 8.370 nan 0.000 0.488 218 R N 0.054 120.595 120.500 0.068 0.000 2.073 218 R HA -0.112 4.277 4.340 0.081 0.000 0.234 218 R C 2.364 178.678 176.300 0.025 0.000 1.134 218 R CA 1.573 57.651 56.100 -0.037 0.000 0.952 218 R CB -0.603 29.539 30.300 -0.263 0.000 0.850 218 R HN 0.407 nan 8.270 nan 0.000 0.433 219 H N 0.248 119.398 119.070 0.133 0.000 2.387 219 H HA 0.020 4.629 4.556 0.088 0.000 0.299 219 H C 2.016 177.493 175.328 0.248 0.000 1.090 219 H CA 1.311 57.454 56.048 0.158 0.000 1.332 219 H CB -0.218 29.685 29.762 0.235 0.000 1.386 219 H HN 0.304 nan 8.280 nan 0.000 0.516 220 A N 0.547 123.573 122.820 0.344 0.000 1.930 220 A HA -0.147 4.222 4.320 0.081 0.000 0.217 220 A C 2.124 179.853 177.584 0.242 0.000 1.175 220 A CA 1.200 53.395 52.037 0.264 0.000 0.627 220 A CB -0.936 18.187 19.000 0.205 0.000 0.815 220 A HN 0.435 nan 8.150 nan 0.000 0.443 221 F N -0.910 119.120 119.950 0.133 0.000 2.102 221 F HA -0.216 4.316 4.527 0.008 0.000 0.298 221 F C 2.129 178.015 175.800 0.143 0.000 1.105 221 F CA 2.063 60.127 58.000 0.107 0.000 1.239 221 F CB -0.469 38.574 39.000 0.071 0.000 0.991 221 F HN 0.387 nan 8.300 nan 0.000 0.474 222 Y N 0.521 120.928 120.300 0.178 0.000 2.145 222 Y HA -0.237 4.359 4.550 0.077 0.000 0.286 222 Y C 2.037 177.939 175.900 0.004 0.000 1.145 222 Y CA 2.118 60.263 58.100 0.076 0.000 1.148 222 Y CB -0.419 38.091 38.460 0.084 0.000 0.981 222 Y HN 0.079 nan 8.280 nan 0.000 0.507 223 L N -1.141 120.259 121.223 0.295 0.000 2.156 223 L HA -0.178 4.211 4.340 0.081 0.000 0.208 223 L C 2.504 179.407 176.870 0.055 0.000 1.095 223 L CA 1.118 56.081 54.840 0.205 0.000 0.770 223 L CB -0.552 41.676 42.059 0.283 0.000 0.914 223 L HN 0.103 nan 8.230 nan 0.000 0.439 224 S N -0.704 114.990 115.700 -0.010 0.000 2.368 224 S HA -0.184 4.335 4.470 0.081 0.000 0.225 224 S C 2.030 176.528 174.600 -0.170 0.000 1.030 224 S CA 1.857 60.005 58.200 -0.086 0.000 0.999 224 S CB -0.288 62.830 63.200 -0.137 0.000 0.844 224 S HN 0.433 nan 8.310 nan 0.000 0.459 225 T N 2.742 117.117 114.554 -0.300 0.000 2.684 225 T HA -0.058 4.340 4.350 0.081 0.000 0.267 225 T C 1.673 176.261 174.700 -0.187 0.000 1.036 225 T CA 1.029 62.949 62.100 -0.300 0.000 1.148 225 T CB -0.414 68.220 68.868 -0.390 0.000 0.863 225 T HN 0.109 nan 8.240 nan 0.000 0.436 226 L N 1.212 122.328 121.223 -0.178 0.000 2.042 226 L HA -0.014 4.375 4.340 0.081 0.000 0.210 226 L C 2.798 179.645 176.870 -0.038 0.000 1.076 226 L CA 1.616 56.393 54.840 -0.105 0.000 0.749 226 L CB -1.452 40.565 42.059 -0.070 0.000 0.893 226 L HN 0.263 nan 8.230 nan 0.000 0.432 227 A N -0.823 121.984 122.820 -0.022 0.000 1.969 227 A HA -0.138 4.231 4.320 0.081 0.000 0.218 227 A C 2.337 179.902 177.584 -0.031 0.000 1.169 227 A CA 1.425 53.457 52.037 -0.009 0.000 0.635 227 A CB -0.598 18.402 19.000 0.002 0.000 0.810 227 A HN 0.386 nan 8.150 nan 0.000 0.445 228 I N -0.383 120.156 120.570 -0.052 0.000 2.252 228 I HA -0.200 4.019 4.170 0.081 0.000 0.245 228 I C 2.304 178.398 176.117 -0.038 0.000 1.102 228 I CA 0.993 62.263 61.300 -0.049 0.000 1.385 228 I CB -0.315 37.644 38.000 -0.068 0.000 1.064 228 I HN 0.149 nan 8.210 nan 0.000 0.414 229 V N 1.225 121.114 119.914 -0.041 0.000 2.287 229 V HA -0.335 3.833 4.120 0.081 0.000 0.248 229 V C 2.783 178.872 176.094 -0.009 0.000 1.053 229 V CA 2.076 64.365 62.300 -0.018 0.000 1.027 229 V CB -1.220 30.592 31.823 -0.017 0.000 0.646 229 V HN 0.508 nan 8.190 nan 0.000 0.447 230 A N 0.145 122.955 122.820 -0.015 0.000 1.908 230 A HA -0.181 4.188 4.320 0.081 0.000 0.218 230 A C 2.420 179.984 177.584 -0.032 0.000 1.181 230 A CA 2.388 54.412 52.037 -0.021 0.000 0.627 230 A CB -0.867 18.124 19.000 -0.016 0.000 0.818 230 A HN 0.620 nan 8.150 nan 0.000 0.445 231 A N -0.673 122.128 122.820 -0.031 0.000 1.969 231 A HA 0.167 4.536 4.320 0.081 0.000 0.218 231 A C 2.375 179.939 177.584 -0.034 0.000 1.169 231 A CA 1.794 53.811 52.037 -0.034 0.000 0.635 231 A CB -1.282 17.701 19.000 -0.028 0.000 0.810 231 A HN 0.736 nan 8.150 nan 0.000 0.445 232 G N 0.205 108.991 108.800 -0.024 0.000 2.418 232 G HA2 -0.197 3.811 3.960 0.081 0.000 0.217 232 G HA3 -0.197 3.811 3.960 0.081 0.000 0.217 232 G C 1.501 176.372 174.900 -0.049 0.000 1.158 232 G CA 1.153 46.239 45.100 -0.023 0.000 0.771 232 G HN 0.487 nan 8.290 nan 0.000 0.545 233 I N 0.393 120.945 120.570 -0.030 0.000 2.315 233 I HA -0.127 4.091 4.170 0.081 0.000 0.248 233 I C 2.634 178.683 176.117 -0.113 0.000 1.117 233 I CA 1.311 62.577 61.300 -0.056 0.000 1.404 233 I CB -0.202 37.760 38.000 -0.063 0.000 1.071 233 I HN 0.290 nan 8.210 nan 0.000 0.419 234 E N 1.430 121.577 120.200 -0.089 0.000 2.118 234 E HA -0.302 4.097 4.350 0.081 0.000 0.195 234 E C 2.356 178.895 176.600 -0.102 0.000 0.992 234 E CA 1.276 57.622 56.400 -0.090 0.000 0.804 234 E CB -0.019 29.642 29.700 -0.066 0.000 0.741 234 E HN 0.322 nan 8.360 nan 0.000 0.458 235 R N 0.374 120.816 120.500 -0.098 0.000 2.091 235 R HA -0.147 4.241 4.340 0.081 0.000 0.238 235 R C 2.404 178.589 176.300 -0.191 0.000 1.136 235 R CA 1.702 57.749 56.100 -0.088 0.000 0.959 235 R CB -0.246 30.023 30.300 -0.051 0.000 0.856 235 R HN 0.249 nan 8.270 nan 0.000 0.437 236 I N 0.504 120.838 120.570 -0.395 0.000 2.179 236 I HA -0.226 3.992 4.170 0.081 0.000 0.242 236 I C 2.586 178.454 176.117 -0.414 0.000 1.088 236 I CA 1.267 62.108 61.300 -0.765 0.000 1.357 236 I CB -0.455 36.989 38.000 -0.927 0.000 1.051 236 I HN 0.297 nan 8.210 nan 0.000 0.409 237 A N 0.437 123.107 122.820 -0.251 0.000 1.908 237 A HA -0.154 4.215 4.320 0.081 0.000 0.218 237 A C 2.441 179.957 177.584 -0.113 0.000 1.181 237 A CA 1.759 53.704 52.037 -0.154 0.000 0.627 237 A CB -0.961 17.964 19.000 -0.124 0.000 0.818 237 A HN 0.254 nan 8.150 nan 0.000 0.445 238 V N -0.126 119.728 119.914 -0.100 0.000 2.427 238 V HA -0.221 3.948 4.120 0.081 0.000 0.248 238 V C 2.555 178.639 176.094 -0.016 0.000 1.051 238 V CA 2.359 64.600 62.300 -0.098 0.000 1.048 238 V CB -0.579 31.215 31.823 -0.047 0.000 0.666 238 V HN 0.758 nan 8.190 nan 0.000 0.456 239 E N 0.653 120.904 120.200 0.085 0.000 2.051 239 E HA -0.204 4.195 4.350 0.081 0.000 0.192 239 E C 1.982 178.710 176.600 0.213 0.000 0.991 239 E CA 1.752 58.301 56.400 0.249 0.000 0.799 239 E CB -0.331 29.579 29.700 0.351 0.000 0.748 239 E HN 0.592 nan 8.360 nan 0.000 0.449 240 I N 0.095 120.733 120.570 0.112 0.000 2.286 240 I HA -0.249 3.969 4.170 0.081 0.000 0.248 240 I C 2.536 178.691 176.117 0.064 0.000 1.115 240 I CA 1.052 62.421 61.300 0.116 0.000 1.392 240 I CB -0.250 37.790 38.000 0.066 0.000 1.065 240 I HN 0.083 nan 8.210 nan 0.000 0.418 241 R N -0.266 120.227 120.500 -0.012 0.000 2.083 241 R HA -0.179 4.209 4.340 0.081 0.000 0.237 241 R C 2.420 178.702 176.300 -0.032 0.000 1.137 241 R CA 1.325 57.388 56.100 -0.063 0.000 0.951 241 R CB -0.479 29.720 30.300 -0.169 0.000 0.851 241 R HN 0.441 nan 8.270 nan 0.000 0.434 242 H N 0.523 119.622 119.070 0.048 0.000 2.353 242 H HA -0.072 4.532 4.556 0.080 0.000 0.300 242 H C 2.138 177.500 175.328 0.055 0.000 1.090 242 H CA 1.293 57.372 56.048 0.053 0.000 1.327 242 H CB -0.121 29.682 29.762 0.068 0.000 1.383 242 H HN 0.183 nan 8.280 nan 0.000 0.508 243 L N 0.360 121.706 121.223 0.205 0.000 2.376 243 L HA -0.106 4.282 4.340 0.081 0.000 0.219 243 L C 2.347 179.260 176.870 0.072 0.000 1.133 243 L CA 0.697 55.612 54.840 0.125 0.000 0.816 243 L CB -0.205 41.930 42.059 0.127 0.000 0.933 243 L HN 0.225 nan 8.230 nan 0.000 0.449 244 Q N 1.043 120.884 119.800 0.068 0.000 2.425 244 Q HA -0.028 4.361 4.340 0.081 0.000 0.204 244 Q C 0.934 176.955 176.000 0.035 0.000 0.933 244 Q CA -0.157 55.670 55.803 0.040 0.000 0.939 244 Q CB 0.353 29.112 28.738 0.034 0.000 1.044 244 Q HN 0.438 nan 8.270 nan 0.000 0.513 245 R N -0.736 119.795 120.500 0.053 0.000 2.784 245 R HA 0.060 4.448 4.340 0.081 0.000 0.266 245 R C 0.423 176.745 176.300 0.037 0.000 1.044 245 R CA 0.631 56.758 56.100 0.046 0.000 1.151 245 R CB 0.253 30.596 30.300 0.071 0.000 1.037 245 R HN -0.181 nan 8.270 nan 0.000 0.478 246 T N 1.503 116.075 114.554 0.030 0.000 2.803 246 T HA -0.110 4.288 4.350 0.081 0.000 0.269 246 T C 0.895 175.610 174.700 0.026 0.000 1.052 246 T CA 1.937 64.053 62.100 0.027 0.000 1.136 246 T CB -0.143 68.741 68.868 0.027 0.000 0.864 246 T HN 0.657 nan 8.240 nan 0.000 0.467 247 E N 0.075 120.293 120.200 0.030 0.000 2.427 247 E HA 0.072 4.471 4.350 0.081 0.000 0.196 247 E C 1.801 178.421 176.600 0.034 0.000 1.028 247 E CA 0.161 56.576 56.400 0.025 0.000 0.864 247 E CB 0.101 29.814 29.700 0.023 0.000 0.813 247 E HN 0.310 nan 8.360 nan 0.000 0.514 248 V N -0.765 119.174 119.914 0.041 0.000 2.840 248 V HA 0.072 4.241 4.120 0.081 0.000 0.234 248 V C 0.838 176.945 176.094 0.022 0.000 1.159 248 V CA 0.085 62.412 62.300 0.045 0.000 1.194 248 V CB -0.119 31.743 31.823 0.065 0.000 0.971 248 V HN 0.202 nan 8.190 nan 0.000 0.494 249 L N 0.901 122.135 121.223 0.018 0.000 3.678 249 L HA -0.285 4.103 4.340 0.081 0.000 0.425 249 L C 1.138 177.993 176.870 -0.026 0.000 1.240 249 L CA 0.534 55.376 54.840 0.003 0.000 0.876 249 L CB -1.628 40.434 42.059 0.005 0.000 1.766 249 L HN 0.473 nan 8.230 nan 0.000 0.917 250 E N -1.131 119.042 120.200 -0.044 0.000 2.307 250 E HA 0.200 4.599 4.350 0.081 0.000 0.195 250 E C 0.469 176.966 176.600 -0.172 0.000 0.975 250 E CA 0.385 56.711 56.400 -0.123 0.000 0.878 250 E CB 0.731 30.341 29.700 -0.151 0.000 0.845 250 E HN 0.356 nan 8.360 nan 0.000 0.488 251 V N 0.532 120.394 119.914 -0.086 0.000 3.159 251 V HA 0.324 4.493 4.120 0.081 0.000 0.308 251 V C -1.090 175.010 176.094 0.010 0.000 1.190 251 V CA -0.931 61.332 62.300 -0.062 0.000 1.037 251 V CB 2.416 34.233 31.823 -0.009 0.000 1.060 251 V HN -0.002 nan 8.190 nan 0.000 0.437 252 E N 1.603 121.828 120.200 0.042 0.000 2.278 252 E HA 0.387 4.786 4.350 0.081 0.000 0.272 252 E C -0.733 175.934 176.600 0.111 0.000 0.890 252 E CA -0.560 55.887 56.400 0.079 0.000 0.770 252 E CB 1.844 31.602 29.700 0.096 0.000 1.212 252 E HN 0.888 nan 8.360 nan 0.000 0.415 253 E N 3.968 124.235 120.200 0.111 0.000 2.408 253 E HA 0.283 4.681 4.350 0.081 0.000 0.259 253 E C -2.148 174.548 176.600 0.159 0.000 1.110 253 E CA -1.734 54.733 56.400 0.112 0.000 0.929 253 E CB 0.221 29.969 29.700 0.080 0.000 0.971 253 E HN 0.148 nan 8.360 nan 0.000 0.438 254 P HA 0.058 nan 4.420 nan 0.000 0.269 254 P C -0.957 176.409 177.300 0.110 0.000 1.215 254 P CA 0.095 63.212 63.100 0.030 0.000 0.780 254 P CB 0.109 31.791 31.700 -0.030 0.000 0.898 255 F N -2.895 117.063 119.950 0.013 0.000 2.824 255 F HA 0.789 5.364 4.527 0.081 0.000 0.330 255 F C 1.743 177.550 175.800 0.012 0.000 1.175 255 F CA -1.001 57.005 58.000 0.010 0.000 0.974 255 F CB -0.581 38.422 39.000 0.006 0.000 1.430 255 F HN 0.289 nan 8.300 nan 0.000 0.507 256 R N 0.749 121.462 120.500 0.355 0.000 2.407 256 R HA 0.225 4.614 4.340 0.081 0.000 0.206 256 R C 0.998 177.336 176.300 0.064 0.000 1.053 256 R CA 4.708 60.941 56.100 0.221 0.000 0.762 256 R CB -2.244 28.236 30.300 0.301 0.000 0.894 256 R HN 2.423 nan 8.270 nan 0.000 0.388 264 A N 1.763 124.611 122.820 0.046 0.000 2.406 264 A HA 0.602 4.970 4.320 0.081 0.000 0.243 264 A C 0.497 178.038 177.584 -0.071 0.000 1.082 264 A CA -0.333 51.668 52.037 -0.060 0.000 0.786 264 A CB -0.178 18.685 19.000 -0.229 0.000 1.029 264 A HN 0.751 nan 8.150 nan 0.000 0.495 265 M N 2.749 122.283 119.600 -0.110 0.000 2.219 265 M HA 0.146 4.675 4.480 0.081 0.000 0.353 265 M C -1.223 175.021 176.300 -0.094 0.000 1.304 265 M CA -1.990 53.267 55.300 -0.071 0.000 1.115 265 M CB 0.525 33.022 32.600 -0.172 0.000 1.664 265 M HN 0.525 nan 8.290 nan 0.000 0.459 266 P HA -0.137 nan 4.420 nan 0.000 0.221 266 P C 0.848 178.186 177.300 0.063 0.000 1.150 266 P CA 1.620 64.748 63.100 0.048 0.000 0.800 266 P CB -0.235 31.517 31.700 0.087 0.000 0.787 267 H N -0.888 118.150 119.070 -0.054 0.000 2.539 267 H HA 0.302 4.906 4.556 0.081 0.000 0.269 267 H C 0.494 175.789 175.328 -0.055 0.000 0.980 267 H CA 0.078 56.099 56.048 -0.045 0.000 1.152 267 H CB -0.246 29.498 29.762 -0.031 0.000 1.407 267 H HN 0.133 nan 8.280 nan 0.000 0.564 268 K N 1.329 121.506 120.400 -0.371 0.000 2.758 268 K HA 0.166 4.535 4.320 0.081 0.000 0.208 268 K C -0.290 176.169 176.600 -0.236 0.000 1.091 268 K CA -0.358 55.731 56.287 -0.331 0.000 1.059 268 K CB 0.926 33.160 32.500 -0.444 0.000 0.801 268 K HN -0.046 nan 8.250 nan 0.000 0.470 269 K N 1.866 122.147 120.400 -0.198 0.000 2.310 269 K HA 0.203 4.572 4.320 0.081 0.000 0.290 269 K C -0.461 176.074 176.600 -0.107 0.000 1.077 269 K CA -0.143 56.023 56.287 -0.202 0.000 0.922 269 K CB 0.492 32.877 32.500 -0.192 0.000 1.057 269 K HN 0.125 nan 8.250 nan 0.000 0.479 270 N N 3.467 122.113 118.700 -0.090 0.000 2.417 270 N HA 0.283 5.072 4.740 0.081 0.000 0.300 270 N C -2.349 173.151 175.510 -0.017 0.000 1.102 270 N CA -1.672 51.350 53.050 -0.047 0.000 0.886 270 N CB 1.605 40.064 38.487 -0.047 0.000 1.203 270 N HN 0.203 nan 8.380 nan 0.000 0.496 271 P HA 0.210 nan 4.420 nan 0.000 0.212 271 P C 0.786 178.086 177.300 -0.001 0.000 1.816 271 P CA -0.215 62.887 63.100 0.003 0.000 0.944 271 P CB 0.031 31.728 31.700 -0.005 0.000 1.896 272 I N 0.347 120.923 120.570 0.009 0.000 2.315 272 I HA -0.155 4.064 4.170 0.081 0.000 0.248 272 I C 1.979 178.109 176.117 0.021 0.000 1.117 272 I CA 1.537 62.844 61.300 0.013 0.000 1.404 272 I CB -1.853 36.162 38.000 0.025 0.000 1.071 272 I HN 0.106 nan 8.210 nan 0.000 0.419 273 T N 0.415 114.987 114.554 0.030 0.000 2.746 273 T HA -0.183 4.216 4.350 0.081 0.000 0.267 273 T C 2.107 176.803 174.700 -0.007 0.000 1.039 273 T CA 1.572 63.688 62.100 0.026 0.000 1.142 273 T CB -0.452 68.426 68.868 0.017 0.000 0.866 273 T HN 0.349 nan 8.240 nan 0.000 0.444 274 C N 1.340 120.628 119.300 -0.021 0.000 2.450 274 C HA 0.020 4.529 4.460 0.081 0.000 0.279 274 C C 2.745 177.704 174.990 -0.052 0.000 1.335 274 C CA 0.173 59.162 59.018 -0.048 0.000 1.749 274 C CB -0.970 26.741 27.740 -0.048 0.000 1.963 274 C HN 0.620 nan 8.230 nan 0.000 0.501 275 E N 0.504 120.680 120.200 -0.039 0.000 2.072 275 E HA -0.215 4.184 4.350 0.081 0.000 0.191 275 E C 2.398 178.973 176.600 -0.041 0.000 0.985 275 E CA 0.812 57.186 56.400 -0.043 0.000 0.801 275 E CB -0.223 29.458 29.700 -0.031 0.000 0.750 275 E HN 0.555 nan 8.360 nan 0.000 0.452 276 R N 1.044 121.529 120.500 -0.025 0.000 2.073 276 R HA -0.149 4.239 4.340 0.081 0.000 0.234 276 R C 2.323 178.579 176.300 -0.074 0.000 1.134 276 R CA 1.109 57.187 56.100 -0.036 0.000 0.952 276 R CB -0.261 30.048 30.300 0.015 0.000 0.850 276 R HN 0.159 nan 8.270 nan 0.000 0.433 277 L N 0.201 121.390 121.223 -0.057 0.000 2.079 277 L HA -0.179 4.209 4.340 0.081 0.000 0.210 277 L C 2.428 179.246 176.870 -0.086 0.000 1.081 277 L CA 1.800 56.594 54.840 -0.077 0.000 0.752 277 L CB -0.620 41.383 42.059 -0.093 0.000 0.896 277 L HN 0.318 nan 8.230 nan 0.000 0.433 278 T N -0.383 114.123 114.554 -0.080 0.000 2.708 278 T HA -0.141 4.258 4.350 0.081 0.000 0.266 278 T C 1.868 176.521 174.700 -0.079 0.000 1.037 278 T CA 1.388 63.441 62.100 -0.077 0.000 1.146 278 T CB -0.619 68.206 68.868 -0.073 0.000 0.865 278 T HN 0.567 nan 8.240 nan 0.000 0.435 279 G N 1.361 110.112 108.800 -0.081 0.000 2.418 279 G HA2 -0.129 3.880 3.960 0.081 0.000 0.217 279 G HA3 -0.129 3.880 3.960 0.081 0.000 0.217 279 G C 1.494 176.328 174.900 -0.111 0.000 1.158 279 G CA 0.443 45.492 45.100 -0.086 0.000 0.771 279 G HN 0.441 nan 8.290 nan 0.000 0.545 280 L N 0.626 121.766 121.223 -0.139 0.000 2.141 280 L HA -0.059 4.329 4.340 0.081 0.000 0.209 280 L C 3.073 179.879 176.870 -0.106 0.000 1.094 280 L CA 1.120 55.869 54.840 -0.151 0.000 0.763 280 L CB -0.330 41.617 42.059 -0.187 0.000 0.908 280 L HN 0.350 nan 8.230 nan 0.000 0.437 281 S N -0.000 115.645 115.700 -0.091 0.000 2.399 281 S HA -0.162 4.356 4.470 0.081 0.000 0.231 281 S C 2.096 176.638 174.600 -0.095 0.000 1.022 281 S CA 1.093 59.247 58.200 -0.077 0.000 0.983 281 S CB -0.055 63.104 63.200 -0.068 0.000 0.803 281 S HN 0.353 nan 8.310 nan 0.000 0.480 282 R N 0.096 120.534 120.500 -0.103 0.000 2.105 282 R HA -0.021 4.368 4.340 0.081 0.000 0.239 282 R C 2.366 178.555 176.300 -0.184 0.000 1.135 282 R CA 1.560 57.590 56.100 -0.118 0.000 0.967 282 R CB -0.297 29.943 30.300 -0.100 0.000 0.861 282 R HN 0.417 nan 8.270 nan 0.000 0.442 283 M N -0.200 119.266 119.600 -0.224 0.000 2.175 283 M HA -0.076 4.453 4.480 0.081 0.000 0.264 283 M C 2.170 178.096 176.300 -0.624 0.000 1.063 283 M CA 1.440 56.491 55.300 -0.415 0.000 1.119 283 M CB -0.532 31.887 32.600 -0.303 0.000 1.377 283 M HN 0.135 nan 8.290 nan 0.000 0.415 284 M N 0.173 119.611 119.600 -0.270 0.000 2.117 284 M HA -0.176 4.352 4.480 0.081 0.000 0.262 284 M C 2.178 178.428 176.300 -0.082 0.000 1.065 284 M CA 1.681 56.937 55.300 -0.074 0.000 1.114 284 M CB -1.261 31.347 32.600 0.013 0.000 1.361 284 M HN 0.369 nan 8.290 nan 0.000 0.408 285 R N 0.283 120.714 120.500 -0.115 0.000 2.148 285 R HA 0.111 4.500 4.340 0.081 0.000 0.223 285 R C 2.014 178.253 176.300 -0.102 0.000 1.088 285 R CA 1.279 57.335 56.100 -0.074 0.000 0.985 285 R CB -0.719 29.545 30.300 -0.060 0.000 0.880 285 R HN 0.204 nan 8.270 nan 0.000 0.451 286 A N 0.985 123.672 122.820 -0.221 0.000 2.019 286 A HA -0.102 4.267 4.320 0.081 0.000 0.219 286 A C 1.603 179.118 177.584 -0.115 0.000 1.164 286 A CA 0.813 52.726 52.037 -0.207 0.000 0.644 286 A CB -0.807 18.007 19.000 -0.309 0.000 0.805 286 A HN 0.558 nan 8.150 nan 0.000 0.449 287 Y N -0.799 119.503 120.300 0.003 0.000 2.571 287 Y HA -0.084 4.514 4.550 0.078 0.000 0.294 287 Y C 2.267 178.187 175.900 0.034 0.000 1.141 287 Y CA 0.233 58.344 58.100 0.019 0.000 1.308 287 Y CB -0.101 38.386 38.460 0.045 0.000 1.002 287 Y HN 0.143 nan 8.280 nan 0.000 0.551 288 V N -0.053 119.951 119.914 0.151 0.000 2.307 288 V HA -0.274 3.895 4.120 0.081 0.000 0.245 288 V C 1.732 177.879 176.094 0.089 0.000 1.045 288 V CA 1.915 64.281 62.300 0.110 0.000 1.024 288 V CB -0.452 31.407 31.823 0.059 0.000 0.651 288 V HN 0.364 nan 8.190 nan 0.000 0.449 289 D N -0.046 120.390 120.400 0.060 0.000 2.104 289 D HA -0.114 4.574 4.640 0.081 0.000 0.194 289 D C -0.192 176.139 176.300 0.051 0.000 0.994 289 D CA 1.885 55.912 54.000 0.044 0.000 0.830 289 D CB -1.644 39.169 40.800 0.021 0.000 0.959 289 D HN 0.397 nan 8.370 nan 0.000 0.452 290 P HA 0.009 nan 4.420 nan 0.000 0.219 290 P C 1.354 178.689 177.300 0.059 0.000 1.150 290 P CA 1.097 64.222 63.100 0.042 0.000 0.814 290 P CB 0.099 31.818 31.700 0.031 0.000 0.787 291 S N 0.117 115.874 115.700 0.095 0.000 2.383 291 S HA -0.040 4.478 4.470 0.081 0.000 0.227 291 S C 2.006 176.674 174.600 0.113 0.000 1.026 291 S CA 0.946 59.220 58.200 0.122 0.000 0.981 291 S CB -0.989 62.318 63.200 0.179 0.000 0.818 291 S HN 0.126 nan 8.310 nan 0.000 0.472 292 L N 1.215 122.495 121.223 0.095 0.000 2.109 292 L HA -0.029 4.360 4.340 0.081 0.000 0.207 292 L C 2.448 179.359 176.870 0.069 0.000 1.086 292 L CA 1.033 55.924 54.840 0.085 0.000 0.760 292 L CB -0.447 41.654 42.059 0.069 0.000 0.910 292 L HN 0.299 nan 8.230 nan 0.000 0.437 293 E N 0.033 120.267 120.200 0.056 0.000 2.268 293 E HA -0.169 4.229 4.350 0.081 0.000 0.195 293 E C 1.438 178.067 176.600 0.048 0.000 0.995 293 E CA 0.605 57.033 56.400 0.046 0.000 0.836 293 E CB -0.063 29.656 29.700 0.031 0.000 0.763 293 E HN 0.447 nan 8.360 nan 0.000 0.491 294 N N 0.637 119.369 118.700 0.053 0.000 2.512 294 N HA -0.029 4.759 4.740 0.081 0.000 0.183 294 N C 1.582 177.119 175.510 0.046 0.000 1.073 294 N CA 0.444 53.525 53.050 0.052 0.000 0.911 294 N CB 0.049 38.570 38.487 0.057 0.000 0.964 294 N HN 0.240 nan 8.380 nan 0.000 0.447 295 I N 0.508 121.113 120.570 0.059 0.000 2.252 295 I HA -0.147 4.072 4.170 0.081 0.000 0.245 295 I C 1.039 177.188 176.117 0.053 0.000 1.102 295 I CA 0.596 61.930 61.300 0.056 0.000 1.385 295 I CB -0.158 37.883 38.000 0.068 0.000 1.064 295 I HN 0.010 nan 8.210 nan 0.000 0.414 296 A N 2.035 124.895 122.820 0.068 0.000 3.118 296 A HA 0.390 4.759 4.320 0.081 0.000 0.256 296 A C 0.297 177.967 177.584 0.143 0.000 1.667 296 A CA -0.239 51.852 52.037 0.090 0.000 1.338 296 A CB -0.991 18.063 19.000 0.089 0.000 1.127 296 A HN 0.237 nan 8.150 nan 0.000 0.634 297 L N 0.406 121.697 121.223 0.113 0.000 2.439 297 L HA 0.133 4.522 4.340 0.081 0.000 0.269 297 L C -0.054 176.973 176.870 0.261 0.000 1.179 297 L CA -0.602 54.321 54.840 0.139 0.000 0.828 297 L CB 0.425 42.525 42.059 0.069 0.000 1.106 297 L HN 0.558 nan 8.230 nan 0.000 0.467 298 W N 3.507 124.781 121.300 -0.044 0.000 2.304 298 W HA 0.234 4.941 4.660 0.079 0.000 0.313 298 W C 0.983 177.478 176.519 -0.040 0.000 1.323 298 W CA -0.279 56.988 57.345 -0.131 0.000 1.223 298 W CB -0.664 28.736 29.460 -0.099 0.000 1.237 298 W HN 0.549 nan 8.180 nan 0.000 0.535 299 H N 1.228 120.403 119.070 0.175 0.000 1.452 299 H HA -0.299 4.306 4.556 0.081 0.000 0.090 299 H C 1.032 176.404 175.328 0.073 0.000 0.910 299 H CA 1.872 57.973 56.048 0.089 0.000 1.901 299 H CB -1.014 28.798 29.762 0.083 0.000 2.257 299 H HN 0.340 nan 8.280 nan 0.000 0.961 300 E N 2.697 123.027 120.200 0.217 0.000 2.502 300 E HA 0.133 4.531 4.350 0.081 0.000 0.194 300 E C 0.256 176.907 176.600 0.086 0.000 1.062 300 E CA 0.914 57.375 56.400 0.101 0.000 0.867 300 E CB 0.166 29.897 29.700 0.051 0.000 0.888 300 E HN 0.446 nan 8.360 nan 0.000 0.510 301 R N -1.463 119.114 120.500 0.128 0.000 4.476 301 R HA 0.131 4.520 4.340 0.081 0.000 0.257 301 R C -2.083 174.290 176.300 0.122 0.000 0.946 301 R CA -0.502 55.662 56.100 0.106 0.000 1.058 301 R CB -0.743 29.602 30.300 0.075 0.000 1.306 301 R HN -0.009 nan 8.270 nan 0.000 0.603 302 D N 0.802 121.255 120.400 0.089 0.000 2.497 302 D HA 0.455 5.144 4.640 0.081 0.000 0.243 302 D C -0.173 176.149 176.300 0.037 0.000 1.039 302 D CA -1.029 52.973 54.000 0.003 0.000 1.052 302 D CB 1.288 41.977 40.800 -0.185 0.000 1.344 302 D HN 0.557 nan 8.370 nan 0.000 0.553 303 I N 0.763 121.288 120.570 -0.075 0.000 3.891 303 I HA 0.018 4.237 4.170 0.081 0.000 0.331 303 I C 1.334 177.252 176.117 -0.331 0.000 1.406 303 I CA 0.092 61.265 61.300 -0.210 0.000 1.139 303 I CB -0.191 37.715 38.000 -0.158 0.000 1.056 303 I HN 0.542 nan 8.210 nan 0.000 0.399 304 S N 0.457 116.031 115.700 -0.210 0.000 2.383 304 S HA -0.287 4.232 4.470 0.081 0.000 0.229 304 S C 2.192 176.673 174.600 -0.198 0.000 1.030 304 S CA 1.580 59.664 58.200 -0.192 0.000 1.002 304 S CB -0.758 62.342 63.200 -0.168 0.000 0.829 304 S HN 0.718 nan 8.310 nan 0.000 0.467 305 H N 0.609 119.609 119.070 -0.117 0.000 2.456 305 H HA 0.048 4.653 4.556 0.083 0.000 0.296 305 H C 2.149 177.378 175.328 -0.164 0.000 1.079 305 H CA 1.365 57.333 56.048 -0.133 0.000 1.322 305 H CB -0.743 28.941 29.762 -0.130 0.000 1.388 305 H HN 0.551 nan 8.280 nan 0.000 0.538 306 S N 1.168 116.386 115.700 -0.803 0.000 2.368 306 S HA -0.182 4.337 4.470 0.081 0.000 0.224 306 S C 2.492 176.932 174.600 -0.266 0.000 1.029 306 S CA 1.593 59.492 58.200 -0.502 0.000 0.988 306 S CB -0.485 62.443 63.200 -0.453 0.000 0.838 306 S HN 0.734 nan 8.310 nan 0.000 0.462 307 S N 0.981 116.561 115.700 -0.199 0.000 2.368 307 S HA -0.062 4.457 4.470 0.081 0.000 0.225 307 S C 1.859 176.461 174.600 0.004 0.000 1.030 307 S CA 1.354 59.509 58.200 -0.074 0.000 0.999 307 S CB -1.032 62.147 63.200 -0.035 0.000 0.844 307 S HN 0.364 nan 8.310 nan 0.000 0.459 308 V N 2.507 122.381 119.914 -0.066 0.000 2.295 308 V HA -0.167 4.002 4.120 0.081 0.000 0.246 308 V C 2.693 178.702 176.094 -0.142 0.000 1.049 308 V CA 2.225 64.493 62.300 -0.054 0.000 1.024 308 V CB -0.895 30.879 31.823 -0.083 0.000 0.648 308 V HN 0.556 nan 8.190 nan 0.000 0.447 309 E N -0.439 119.552 120.200 -0.350 0.000 2.274 309 E HA -0.140 4.259 4.350 0.081 0.000 0.194 309 E C 2.394 178.652 176.600 -0.570 0.000 0.996 309 E CA 0.448 56.371 56.400 -0.795 0.000 0.840 309 E CB -0.114 28.873 29.700 -1.188 0.000 0.772 309 E HN 0.529 nan 8.360 nan 0.000 0.491 310 R N -0.313 120.002 120.500 -0.308 0.000 2.120 310 R HA -0.136 4.252 4.340 0.081 0.000 0.234 310 R C 1.580 177.677 176.300 -0.337 0.000 1.123 310 R CA 1.216 57.148 56.100 -0.280 0.000 0.975 310 R CB -0.116 30.023 30.300 -0.269 0.000 0.866 310 R HN 0.270 nan 8.270 nan 0.000 0.446 311 Y N -0.551 119.598 120.300 -0.251 0.000 2.201 311 Y HA -0.109 4.489 4.550 0.080 0.000 0.292 311 Y C 2.388 178.061 175.900 -0.378 0.000 1.119 311 Y CA 0.749 58.704 58.100 -0.241 0.000 1.127 311 Y CB -0.452 37.913 38.460 -0.159 0.000 1.019 311 Y HN -0.239 nan 8.280 nan 0.000 0.514 312 V N -0.305 119.461 119.914 -0.246 0.000 2.379 312 V HA -0.258 3.911 4.120 0.081 0.000 0.245 312 V C 2.092 178.023 176.094 -0.272 0.000 1.044 312 V CA 1.622 63.656 62.300 -0.443 0.000 1.036 312 V CB -0.816 30.847 31.823 -0.266 0.000 0.664 312 V HN 0.374 nan 8.190 nan 0.000 0.453 313 F N 0.500 120.225 119.950 -0.374 0.000 2.046 313 F HA -0.123 4.455 4.527 0.085 0.000 0.297 313 F C 0.298 175.526 175.800 -0.953 0.000 1.123 313 F CA 1.377 59.093 58.000 -0.473 0.000 1.199 313 F CB -1.694 37.096 39.000 -0.352 0.000 0.972 313 F HN 0.309 nan 8.300 nan 0.000 0.474 314 P HA -0.093 nan 4.420 nan 0.000 0.217 314 P C 0.595 177.503 177.300 -0.653 0.000 1.151 314 P CA 1.498 63.668 63.100 -1.550 0.000 0.828 314 P CB -0.090 31.012 31.700 -0.995 0.000 0.788 315 D N -0.330 119.818 120.400 -0.419 0.000 2.162 315 D HA -0.023 4.665 4.640 0.081 0.000 0.203 315 D C 2.073 178.311 176.300 -0.104 0.000 0.967 315 D CA 1.289 55.168 54.000 -0.203 0.000 0.840 315 D CB -0.757 39.958 40.800 -0.142 0.000 0.972 315 D HN 0.061 nan 8.370 nan 0.000 0.482 316 A N 0.624 123.317 122.820 -0.211 0.000 1.898 316 A HA -0.128 4.240 4.320 0.081 0.000 0.216 316 A C 2.339 179.995 177.584 0.119 0.000 1.181 316 A CA 2.365 54.422 52.037 0.033 0.000 0.620 316 A CB -0.961 18.055 19.000 0.027 0.000 0.819 316 A HN 0.367 nan 8.150 nan 0.000 0.442 317 T N -2.363 112.245 114.554 0.090 0.000 2.857 317 T HA -0.130 4.269 4.350 0.081 0.000 0.266 317 T C 1.911 176.760 174.700 0.248 0.000 1.048 317 T CA 1.385 63.618 62.100 0.221 0.000 1.139 317 T CB -0.378 68.717 68.868 0.378 0.000 0.874 317 T HN 0.551 nan 8.240 nan 0.000 0.455 318 Q N 0.538 120.451 119.800 0.189 0.000 2.123 318 Q HA -0.041 4.347 4.340 0.081 0.000 0.199 318 Q C 2.615 178.790 176.000 0.291 0.000 0.966 318 Q CA 1.665 57.628 55.803 0.266 0.000 0.845 318 Q CB -0.402 28.452 28.738 0.194 0.000 0.907 318 Q HN 0.526 nan 8.270 nan 0.000 0.439 319 T N 1.694 116.378 114.554 0.216 0.000 2.708 319 T HA -0.119 4.279 4.350 0.081 0.000 0.266 319 T C 1.741 176.562 174.700 0.202 0.000 1.037 319 T CA 0.741 62.960 62.100 0.197 0.000 1.146 319 T CB -0.221 68.752 68.868 0.176 0.000 0.865 319 T HN 0.217 nan 8.240 nan 0.000 0.435 320 L N -0.185 121.150 121.223 0.186 0.000 2.083 320 L HA -0.110 4.279 4.340 0.081 0.000 0.209 320 L C 2.381 179.343 176.870 0.153 0.000 1.083 320 L CA 1.642 56.564 54.840 0.137 0.000 0.752 320 L CB -0.374 41.756 42.059 0.118 0.000 0.899 320 L HN 0.329 nan 8.230 nan 0.000 0.433 321 Y N -0.480 119.885 120.300 0.108 0.000 2.181 321 Y HA -0.360 4.238 4.550 0.078 0.000 0.288 321 Y C 2.490 178.437 175.900 0.077 0.000 1.146 321 Y CA 1.995 60.148 58.100 0.089 0.000 1.164 321 Y CB -0.785 37.754 38.460 0.132 0.000 0.982 321 Y HN 0.276 nan 8.280 nan 0.000 0.515 322 Y N 0.036 120.333 120.300 -0.005 0.000 2.165 322 Y HA -0.339 4.259 4.550 0.080 0.000 0.286 322 Y C 2.312 178.104 175.900 -0.179 0.000 1.155 322 Y CA 2.307 60.346 58.100 -0.101 0.000 1.164 322 Y CB -0.406 38.082 38.460 0.046 0.000 0.978 322 Y HN 0.171 nan 8.280 nan 0.000 0.513 323 M N -0.592 118.971 119.600 -0.060 0.000 2.086 323 M HA -0.213 4.316 4.480 0.081 0.000 0.261 323 M C 2.121 178.209 176.300 -0.353 0.000 1.067 323 M CA 1.894 57.085 55.300 -0.181 0.000 1.116 323 M CB -0.392 32.164 32.600 -0.073 0.000 1.348 323 M HN 0.297 nan 8.290 nan 0.000 0.407 324 I N -0.657 119.721 120.570 -0.320 0.000 2.202 324 I HA -0.237 3.981 4.170 0.081 0.000 0.242 324 I C 2.311 178.098 176.117 -0.550 0.000 1.091 324 I CA 0.987 62.033 61.300 -0.423 0.000 1.368 324 I CB -0.351 37.523 38.000 -0.211 0.000 1.058 324 I HN 0.047 nan 8.210 nan 0.000 0.410 325 V N 0.491 120.079 119.914 -0.544 0.000 2.343 325 V HA -0.293 3.876 4.120 0.081 0.000 0.247 325 V C 2.487 178.299 176.094 -0.470 0.000 1.051 325 V CA 2.480 64.478 62.300 -0.505 0.000 1.036 325 V CB -0.938 30.520 31.823 -0.608 0.000 0.654 325 V HN 0.478 nan 8.190 nan 0.000 0.451 326 T N 0.263 114.470 114.554 -0.579 0.000 2.737 326 T HA -0.107 4.291 4.350 0.081 0.000 0.265 326 T C 2.079 176.543 174.700 -0.394 0.000 1.038 326 T CA 1.530 63.322 62.100 -0.514 0.000 1.144 326 T CB -0.425 68.012 68.868 -0.718 0.000 0.866 326 T HN 0.562 nan 8.240 nan 0.000 0.434 327 A N 1.348 123.875 122.820 -0.487 0.000 1.940 327 A HA -0.139 4.229 4.320 0.081 0.000 0.219 327 A C 2.533 179.825 177.584 -0.487 0.000 1.176 327 A CA 2.103 53.841 52.037 -0.498 0.000 0.631 327 A CB -1.289 17.282 19.000 -0.715 0.000 0.814 327 A HN 0.476 nan 8.150 nan 0.000 0.446 328 T N 0.267 114.432 114.554 -0.647 0.000 2.684 328 T HA -0.179 4.219 4.350 0.081 0.000 0.267 328 T C 1.976 176.655 174.700 -0.035 0.000 1.036 328 T CA 1.402 63.371 62.100 -0.218 0.000 1.148 328 T CB -0.453 68.319 68.868 -0.159 0.000 0.863 328 T HN 0.686 nan 8.240 nan 0.000 0.436 329 N N 0.801 119.433 118.700 -0.112 0.000 2.142 329 N HA -0.109 4.680 4.740 0.081 0.000 0.186 329 N C 1.944 177.446 175.510 -0.013 0.000 1.023 329 N CA 1.092 54.111 53.050 -0.051 0.000 0.852 329 N CB -0.160 38.274 38.487 -0.087 0.000 0.998 329 N HN 0.200 nan 8.380 nan 0.000 0.424 330 V N 1.115 121.007 119.914 -0.037 0.000 2.252 330 V HA -0.216 3.952 4.120 0.081 0.000 0.249 330 V C 2.516 178.669 176.094 0.098 0.000 1.056 330 V CA 1.457 63.767 62.300 0.016 0.000 1.022 330 V CB -0.469 31.344 31.823 -0.017 0.000 0.641 330 V HN 0.159 nan 8.190 nan 0.000 0.445 331 V N -0.446 119.565 119.914 0.161 0.000 2.453 331 V HA -0.183 3.985 4.120 0.081 0.000 0.247 331 V C 2.526 178.757 176.094 0.229 0.000 1.048 331 V CA 2.011 64.474 62.300 0.271 0.000 1.049 331 V CB -0.768 31.307 31.823 0.419 0.000 0.672 331 V HN 0.464 nan 8.190 nan 0.000 0.457 332 R N 0.517 121.125 120.500 0.181 0.000 2.091 332 R HA -0.156 4.233 4.340 0.081 0.000 0.238 332 R C 1.570 177.938 176.300 0.115 0.000 1.136 332 R CA 1.869 58.053 56.100 0.141 0.000 0.959 332 R CB -0.050 30.310 30.300 0.101 0.000 0.856 332 R HN 0.491 nan 8.270 nan 0.000 0.437 333 N N 0.359 119.112 118.700 0.088 0.000 2.184 333 N HA 0.043 4.832 4.740 0.081 0.000 0.206 333 N C -0.023 175.527 175.510 0.066 0.000 1.151 333 N CA 0.026 53.111 53.050 0.057 0.000 0.878 333 N CB 0.453 38.946 38.487 0.011 0.000 1.014 333 N HN 0.323 nan 8.380 nan 0.000 0.512 334 M N 0.085 119.747 119.600 0.104 0.000 2.252 334 M HA 0.285 4.813 4.480 0.081 0.000 0.333 334 M C 0.400 176.758 176.300 0.095 0.000 1.111 334 M CA -0.068 55.295 55.300 0.106 0.000 1.140 334 M CB 0.033 32.717 32.600 0.140 0.000 1.538 334 M HN -0.161 nan 8.290 nan 0.000 0.448 335 K N 2.880 123.325 120.400 0.074 0.000 2.249 335 K HA 0.579 4.948 4.320 0.081 0.000 0.280 335 K C -0.900 175.691 176.600 -0.016 0.000 1.033 335 K CA -0.657 55.660 56.287 0.050 0.000 0.946 335 K CB 0.836 33.373 32.500 0.061 0.000 1.005 335 K HN 0.620 nan 8.250 nan 0.000 0.469 336 V N 3.680 123.551 119.914 -0.071 0.000 2.378 336 V HA 0.249 4.417 4.120 0.081 0.000 0.288 336 V C -0.658 175.307 176.094 -0.216 0.000 1.016 336 V CA -1.218 60.911 62.300 -0.286 0.000 0.840 336 V CB 1.510 32.955 31.823 -0.630 0.000 0.994 336 V HN 0.909 nan 8.190 nan 0.000 0.431 337 N N 4.157 122.723 118.700 -0.223 0.000 2.767 337 N HA 0.220 5.008 4.740 0.081 0.000 0.238 337 N C 0.981 176.403 175.510 -0.146 0.000 1.083 337 N CA -0.124 52.849 53.050 -0.128 0.000 0.964 337 N CB 1.289 39.722 38.487 -0.090 0.000 1.252 337 N HN 0.658 nan 8.380 nan 0.000 0.512 338 E N 0.527 120.666 120.200 -0.101 0.000 2.106 338 E HA -0.208 4.191 4.350 0.081 0.000 0.192 338 E C 1.056 177.633 176.600 -0.038 0.000 0.984 338 E CA 0.929 57.284 56.400 -0.074 0.000 0.806 338 E CB 0.320 30.036 29.700 0.026 0.000 0.750 338 E HN 0.390 nan 8.360 nan 0.000 0.458 339 E N 1.357 121.547 120.200 -0.017 0.000 2.072 339 E HA -0.200 4.199 4.350 0.081 0.000 0.191 339 E C 1.949 178.544 176.600 -0.009 0.000 0.985 339 E CA 1.179 57.578 56.400 -0.001 0.000 0.801 339 E CB -0.039 29.666 29.700 0.008 0.000 0.750 339 E HN -0.037 nan 8.360 nan 0.000 0.452 340 R N -0.132 120.352 120.500 -0.027 0.000 2.081 340 R HA -0.007 4.382 4.340 0.081 0.000 0.235 340 R C 2.292 178.569 176.300 -0.037 0.000 1.131 340 R CA 1.878 57.962 56.100 -0.026 0.000 0.960 340 R CB -0.414 29.865 30.300 -0.035 0.000 0.856 340 R HN 0.283 nan 8.270 nan 0.000 0.436 341 M N 0.103 119.658 119.600 -0.075 0.000 2.108 341 M HA -0.206 4.323 4.480 0.081 0.000 0.261 341 M C 2.321 178.598 176.300 -0.038 0.000 1.066 341 M CA 2.078 57.327 55.300 -0.085 0.000 1.107 341 M CB -0.328 32.186 32.600 -0.143 0.000 1.356 341 M HN 0.118 nan 8.290 nan 0.000 0.406 342 K N 0.775 121.169 120.400 -0.011 0.000 2.057 342 K HA -0.207 4.161 4.320 0.081 0.000 0.206 342 K C 2.049 178.672 176.600 0.037 0.000 1.050 342 K CA 1.497 57.798 56.287 0.023 0.000 0.935 342 K CB -0.055 32.468 32.500 0.038 0.000 0.715 342 K HN 0.165 nan 8.250 nan 0.000 0.439 343 K N 0.346 120.765 120.400 0.032 0.000 2.097 343 K HA -0.119 4.250 4.320 0.081 0.000 0.205 343 K C 1.558 178.190 176.600 0.053 0.000 1.050 343 K CA 1.495 57.810 56.287 0.048 0.000 0.938 343 K CB 0.009 32.531 32.500 0.037 0.000 0.718 343 K HN 0.108 nan 8.250 nan 0.000 0.442 344 N N 1.087 119.807 118.700 0.033 0.000 2.381 344 N HA -0.089 4.699 4.740 0.081 0.000 0.182 344 N C 1.602 177.138 175.510 0.044 0.000 1.025 344 N CA 0.879 53.963 53.050 0.057 0.000 0.888 344 N CB -0.100 38.404 38.487 0.028 0.000 0.965 344 N HN 0.298 nan 8.380 nan 0.000 0.438 345 I N 0.219 120.783 120.570 -0.010 0.000 2.335 345 I HA -0.229 3.990 4.170 0.081 0.000 0.251 345 I C 1.160 177.318 176.117 0.068 0.000 1.129 345 I CA 1.216 62.495 61.300 -0.034 0.000 1.402 345 I CB -0.086 37.907 38.000 -0.012 0.000 1.069 345 I HN -0.039 nan 8.210 nan 0.000 0.424 346 D N 0.039 120.509 120.400 0.117 0.000 2.342 346 D HA -0.013 4.676 4.640 0.081 0.000 0.221 346 D C 1.684 178.047 176.300 0.104 0.000 1.101 346 D CA -0.001 54.093 54.000 0.156 0.000 0.837 346 D CB 0.217 41.135 40.800 0.196 0.000 0.938 346 D HN 0.044 nan 8.370 nan 0.000 0.508 347 L N 0.465 121.756 121.223 0.113 0.000 2.079 347 L HA -0.087 4.302 4.340 0.081 0.000 0.210 347 L C 1.965 178.817 176.870 -0.030 0.000 1.081 347 L CA 1.998 56.866 54.840 0.048 0.000 0.752 347 L CB -0.902 41.215 42.059 0.097 0.000 0.896 347 L HN 0.201 nan 8.230 nan 0.000 0.433 348 T N -4.220 110.350 114.554 0.026 0.000 3.235 348 T HA 0.115 4.514 4.350 0.081 0.000 0.251 348 T C 0.685 175.389 174.700 0.007 0.000 1.060 348 T CA -0.166 61.942 62.100 0.013 0.000 0.949 348 T CB -0.424 68.514 68.868 0.118 0.000 1.020 348 T HN 0.409 nan 8.240 nan 0.000 0.564 349 K N 0.472 120.851 120.400 -0.036 0.000 3.117 349 K HA -0.191 4.178 4.320 0.081 0.000 0.269 349 K C 1.047 177.747 176.600 0.167 0.000 1.098 349 K CA 0.364 56.548 56.287 -0.172 0.000 0.785 349 K CB -2.071 30.149 32.500 -0.467 0.000 1.242 349 K HN 0.910 nan 8.250 nan 0.000 0.491 350 G N -0.437 108.571 108.800 0.346 0.000 2.195 350 G HA2 -0.311 3.698 3.960 0.081 0.000 0.224 350 G HA3 -0.311 3.698 3.960 0.081 0.000 0.224 350 G C 0.642 175.861 174.900 0.532 0.000 0.990 350 G CA 0.179 45.711 45.100 0.719 0.000 0.639 350 G HN 0.214 nan 8.290 nan 0.000 0.514 351 L N 0.724 121.992 121.223 0.075 0.000 2.362 351 L HA 0.027 4.416 4.340 0.081 0.000 0.219 351 L C 2.753 179.512 176.870 -0.186 0.000 1.134 351 L CA 0.859 55.537 54.840 -0.270 0.000 0.807 351 L CB -0.280 41.636 42.059 -0.238 0.000 0.927 351 L HN 0.226 nan 8.230 nan 0.000 0.447 352 V N -0.561 119.232 119.914 -0.201 0.000 2.720 352 V HA -0.245 3.924 4.120 0.081 0.000 0.256 352 V C 1.558 177.320 176.094 -0.554 0.000 1.082 352 V CA 1.621 63.671 62.300 -0.416 0.000 1.101 352 V CB -0.577 30.893 31.823 -0.589 0.000 0.693 352 V HN 0.345 nan 8.190 nan 0.000 0.479 353 F N -0.012 119.899 119.950 -0.064 0.000 2.692 353 F HA 0.069 4.645 4.527 0.081 0.000 0.303 353 F C 2.305 178.080 175.800 -0.043 0.000 1.114 353 F CA 0.480 58.399 58.000 -0.135 0.000 1.361 353 F CB -0.390 38.286 39.000 -0.540 0.000 1.063 353 F HN 0.193 nan 8.300 nan 0.000 0.550 354 S N -0.291 115.477 115.700 0.114 0.000 2.399 354 S HA -0.283 4.236 4.470 0.081 0.000 0.231 354 S C 2.021 176.694 174.600 0.121 0.000 1.022 354 S CA 1.279 59.584 58.200 0.174 0.000 0.983 354 S CB -0.330 62.816 63.200 -0.091 0.000 0.803 354 S HN 0.393 nan 8.310 nan 0.000 0.480 355 Q N 1.693 121.535 119.800 0.070 0.000 2.119 355 Q HA 0.052 4.441 4.340 0.081 0.000 0.201 355 Q C 2.283 178.318 176.000 0.059 0.000 0.972 355 Q CA 1.437 57.283 55.803 0.071 0.000 0.847 355 Q CB -0.319 28.466 28.738 0.079 0.000 0.903 355 Q HN 0.647 nan 8.270 nan 0.000 0.433 356 R N -0.822 119.701 120.500 0.039 0.000 2.081 356 R HA -0.082 4.307 4.340 0.081 0.000 0.235 356 R C 2.232 178.519 176.300 -0.022 0.000 1.131 356 R CA 1.493 57.563 56.100 -0.050 0.000 0.960 356 R CB -0.532 29.677 30.300 -0.151 0.000 0.856 356 R HN 0.175 nan 8.270 nan 0.000 0.436 357 V N 1.938 121.868 119.914 0.027 0.000 2.295 357 V HA -0.245 3.924 4.120 0.081 0.000 0.246 357 V C 2.422 178.550 176.094 0.058 0.000 1.049 357 V CA 1.603 63.931 62.300 0.047 0.000 1.024 357 V CB -0.539 31.347 31.823 0.105 0.000 0.648 357 V HN 0.294 nan 8.190 nan 0.000 0.447 358 L N -0.572 120.699 121.223 0.080 0.000 1.990 358 L HA -0.239 4.149 4.340 0.081 0.000 0.213 358 L C 2.388 179.292 176.870 0.057 0.000 1.072 358 L CA 1.889 56.773 54.840 0.074 0.000 0.755 358 L CB -0.224 41.885 42.059 0.083 0.000 0.889 358 L HN 0.282 nan 8.230 nan 0.000 0.432 359 L N -0.447 120.803 121.223 0.046 0.000 2.083 359 L HA -0.246 4.142 4.340 0.081 0.000 0.209 359 L C 2.636 179.519 176.870 0.023 0.000 1.083 359 L CA 1.195 56.056 54.840 0.035 0.000 0.752 359 L CB -0.602 41.474 42.059 0.028 0.000 0.899 359 L HN 0.245 nan 8.230 nan 0.000 0.433 360 K N 1.013 121.420 120.400 0.011 0.000 2.057 360 K HA -0.137 4.232 4.320 0.081 0.000 0.207 360 K C 1.968 178.578 176.600 0.016 0.000 1.049 360 K CA 1.527 57.818 56.287 0.006 0.000 0.931 360 K CB -0.460 32.038 32.500 -0.004 0.000 0.714 360 K HN 0.163 nan 8.250 nan 0.000 0.440 361 L N 0.237 121.474 121.223 0.024 0.000 2.042 361 L HA -0.166 4.223 4.340 0.081 0.000 0.210 361 L C 2.368 179.256 176.870 0.030 0.000 1.076 361 L CA 1.353 56.210 54.840 0.028 0.000 0.749 361 L CB -0.437 41.644 42.059 0.036 0.000 0.893 361 L HN 0.170 nan 8.230 nan 0.000 0.432 362 I N -0.477 120.114 120.570 0.036 0.000 2.179 362 I HA -0.289 3.929 4.170 0.081 0.000 0.242 362 I C 2.608 178.741 176.117 0.026 0.000 1.088 362 I CA 1.303 62.624 61.300 0.034 0.000 1.357 362 I CB -0.423 37.601 38.000 0.040 0.000 1.051 362 I HN 0.335 nan 8.210 nan 0.000 0.409 363 E N 1.328 121.542 120.200 0.023 0.000 2.130 363 E HA -0.234 4.165 4.350 0.081 0.000 0.196 363 E C 1.265 177.874 176.600 0.016 0.000 0.998 363 E CA 1.125 57.536 56.400 0.018 0.000 0.806 363 E CB 0.190 29.899 29.700 0.015 0.000 0.738 363 E HN 0.228 nan 8.360 nan 0.000 0.459 364 K N -0.736 119.673 120.400 0.015 0.000 2.551 364 K HA 0.088 4.457 4.320 0.081 0.000 0.204 364 K C 0.745 177.353 176.600 0.014 0.000 1.033 364 K CA 0.686 56.981 56.287 0.013 0.000 1.187 364 K CB 0.888 33.395 32.500 0.011 0.000 0.900 364 K HN 0.354 nan 8.250 nan 0.000 0.499 365 G N 0.255 109.065 108.800 0.017 0.000 2.799 365 G HA2 -0.215 3.794 3.960 0.081 0.000 0.200 365 G HA3 -0.215 3.794 3.960 0.081 0.000 0.200 365 G C 0.171 175.082 174.900 0.020 0.000 1.206 365 G CA -0.544 44.566 45.100 0.016 0.000 0.827 365 G HN 0.198 nan 8.290 nan 0.000 0.511 366 L N 1.765 123.002 121.223 0.023 0.000 2.503 366 L HA 0.403 4.791 4.340 0.081 0.000 0.287 366 L C 1.331 178.219 176.870 0.031 0.000 1.252 366 L CA 0.876 55.733 54.840 0.028 0.000 0.835 366 L CB 0.283 42.363 42.059 0.034 0.000 1.099 366 L HN 0.373 nan 8.230 nan 0.000 0.516 367 T N 0.013 114.587 114.554 0.032 0.000 2.902 367 T HA 0.373 4.772 4.350 0.081 0.000 0.280 367 T C 1.250 175.977 174.700 0.046 0.000 0.992 367 T CA 0.163 62.282 62.100 0.032 0.000 1.015 367 T CB 1.516 70.399 68.868 0.025 0.000 1.044 367 T HN 0.716 nan 8.240 nan 0.000 0.520 368 R N 1.690 122.216 120.500 0.044 0.000 2.112 368 R HA -0.114 4.274 4.340 0.081 0.000 0.242 368 R C 2.671 179.022 176.300 0.086 0.000 1.137 368 R CA 3.221 59.357 56.100 0.061 0.000 0.944 368 R CB -2.067 28.256 30.300 0.038 0.000 0.857 368 R HN 0.888 nan 8.270 nan 0.000 0.435 369 K N 1.156 121.587 120.400 0.052 0.000 2.026 369 K HA -0.155 4.213 4.320 0.081 0.000 0.208 369 K C 2.217 178.879 176.600 0.103 0.000 1.048 369 K CA 1.872 58.194 56.287 0.059 0.000 0.929 369 K CB -0.598 31.910 32.500 0.012 0.000 0.713 369 K HN 0.836 nan 8.250 nan 0.000 0.439 370 E N 0.036 120.281 120.200 0.075 0.000 2.058 370 E HA -0.104 4.295 4.350 0.081 0.000 0.194 370 E C 2.487 179.141 176.600 0.089 0.000 0.997 370 E CA 1.038 57.482 56.400 0.073 0.000 0.801 370 E CB -0.281 29.449 29.700 0.050 0.000 0.746 370 E HN 0.592 nan 8.360 nan 0.000 0.450 371 A N 0.785 123.662 122.820 0.095 0.000 1.898 371 A HA -0.207 4.161 4.320 0.081 0.000 0.216 371 A C 2.041 179.693 177.584 0.114 0.000 1.181 371 A CA 1.312 53.404 52.037 0.091 0.000 0.620 371 A CB -0.843 18.207 19.000 0.083 0.000 0.819 371 A HN 0.385 nan 8.150 nan 0.000 0.442 372 Y N 1.175 121.496 120.300 0.034 0.000 2.114 372 Y HA -0.298 4.301 4.550 0.081 0.000 0.282 372 Y C 1.987 177.906 175.900 0.032 0.000 1.165 372 Y CA 2.305 60.423 58.100 0.031 0.000 1.148 372 Y CB -0.119 38.350 38.460 0.016 0.000 0.972 372 Y HN 0.362 nan 8.280 nan 0.000 0.504 373 D N 0.104 120.638 120.400 0.223 0.000 2.117 373 D HA -0.183 4.505 4.640 0.081 0.000 0.197 373 D C 2.238 178.564 176.300 0.043 0.000 0.987 373 D CA 1.802 55.882 54.000 0.133 0.000 0.829 373 D CB -0.359 40.515 40.800 0.123 0.000 0.961 373 D HN 0.461 nan 8.370 nan 0.000 0.460 374 I N 0.339 120.936 120.570 0.046 0.000 2.226 374 I HA -0.221 3.997 4.170 0.081 0.000 0.245 374 I C 2.451 178.591 176.117 0.038 0.000 1.100 374 I CA 0.609 61.932 61.300 0.038 0.000 1.374 374 I CB -0.136 37.889 38.000 0.042 0.000 1.057 374 I HN -0.122 nan 8.210 nan 0.000 0.413 375 V N 0.208 120.135 119.914 0.021 0.000 2.358 375 V HA -0.266 3.902 4.120 0.081 0.000 0.246 375 V C 2.483 178.571 176.094 -0.009 0.000 1.047 375 V CA 1.708 64.054 62.300 0.077 0.000 1.035 375 V CB -0.667 31.176 31.823 0.034 0.000 0.658 375 V HN 0.486 nan 8.190 nan 0.000 0.452 376 Q N 0.475 120.149 119.800 -0.211 0.000 2.084 376 Q HA -0.252 4.136 4.340 0.081 0.000 0.202 376 Q C 2.496 178.437 176.000 -0.098 0.000 0.978 376 Q CA 2.648 58.306 55.803 -0.242 0.000 0.844 376 Q CB -0.179 28.351 28.738 -0.346 0.000 0.898 376 Q HN 0.679 nan 8.270 nan 0.000 0.426 377 R N 1.336 121.811 120.500 -0.042 0.000 2.083 377 R HA -0.119 4.270 4.340 0.081 0.000 0.237 377 R C 1.779 178.056 176.300 -0.037 0.000 1.137 377 R CA 1.739 57.823 56.100 -0.027 0.000 0.951 377 R CB -1.611 28.687 30.300 -0.003 0.000 0.851 377 R HN 0.490 nan 8.270 nan 0.000 0.434 378 N N 0.225 118.945 118.700 0.033 0.000 2.331 378 N HA -0.030 4.759 4.740 0.081 0.000 0.180 378 N C 2.088 177.674 175.510 0.126 0.000 1.019 378 N CA 1.285 54.377 53.050 0.070 0.000 0.881 378 N CB -0.096 38.524 38.487 0.223 0.000 0.972 378 N HN 0.576 nan 8.380 nan 0.000 0.435 379 A N 1.344 124.222 122.820 0.097 0.000 1.873 379 A HA -0.083 4.286 4.320 0.081 0.000 0.215 379 A C 2.226 179.781 177.584 -0.049 0.000 1.186 379 A CA 0.814 52.804 52.037 -0.079 0.000 0.616 379 A CB -0.647 18.219 19.000 -0.223 0.000 0.823 379 A HN 0.154 nan 8.150 nan 0.000 0.442 380 L N 0.036 121.217 121.223 -0.070 0.000 2.046 380 L HA -0.161 4.227 4.340 0.081 0.000 0.208 380 L C 2.279 179.135 176.870 -0.024 0.000 1.077 380 L CA 2.216 57.037 54.840 -0.032 0.000 0.747 380 L CB -0.552 41.474 42.059 -0.054 0.000 0.896 380 L HN 0.377 nan 8.230 nan 0.000 0.432 381 K N -1.479 118.817 120.400 -0.172 0.000 2.032 381 K HA -0.157 4.212 4.320 0.081 0.000 0.209 381 K C 1.875 178.323 176.600 -0.254 0.000 1.048 381 K CA 1.987 58.064 56.287 -0.350 0.000 0.927 381 K CB -0.584 31.386 32.500 -0.883 0.000 0.712 381 K HN 0.360 nan 8.250 nan 0.000 0.441 382 T N 0.657 115.106 114.554 -0.175 0.000 2.652 382 T HA -0.219 4.180 4.350 0.081 0.000 0.267 382 T C 1.256 176.041 174.700 0.142 0.000 1.039 382 T CA 1.252 63.444 62.100 0.154 0.000 1.153 382 T CB -0.368 68.638 68.868 0.231 0.000 0.863 382 T HN 0.437 nan 8.240 nan 0.000 0.428 383 W N 2.355 123.616 121.300 -0.065 0.000 2.338 383 W HA -0.092 4.616 4.660 0.081 0.000 0.304 383 W C 0.877 177.373 176.519 -0.039 0.000 1.212 383 W CA 0.982 58.288 57.345 -0.066 0.000 1.264 383 W CB -0.216 29.191 29.460 -0.088 0.000 1.142 383 W HN 0.222 nan 8.180 nan 0.000 0.512 384 N N 0.554 119.326 118.700 0.119 0.000 2.276 384 N HA -0.015 4.773 4.740 0.081 0.000 0.212 384 N C -0.033 175.492 175.510 0.025 0.000 1.127 384 N CA 0.827 53.904 53.050 0.045 0.000 0.834 384 N CB 0.554 39.095 38.487 0.090 0.000 1.014 384 N HN 0.041 nan 8.380 nan 0.000 0.491 385 S N -1.397 114.326 115.700 0.038 0.000 2.819 385 S HA 0.412 4.931 4.470 0.081 0.000 0.299 385 S C 0.440 175.074 174.600 0.057 0.000 1.192 385 S CA -0.580 57.666 58.200 0.078 0.000 0.847 385 S CB 1.822 65.136 63.200 0.189 0.000 1.224 385 S HN -0.159 nan 8.310 nan 0.000 0.537 386 E N 0.444 120.693 120.200 0.081 0.000 2.447 386 E HA 0.280 4.678 4.350 0.081 0.000 0.195 386 E C 0.673 177.362 176.600 0.149 0.000 1.028 386 E CA 0.606 57.051 56.400 0.075 0.000 0.876 386 E CB 0.023 29.758 29.700 0.059 0.000 0.885 386 E HN 0.747 nan 8.360 nan 0.000 0.500 387 K N 0.405 120.916 120.400 0.184 0.000 2.174 387 K HA 0.277 4.645 4.320 0.081 0.000 0.275 387 K C -0.696 176.086 176.600 0.304 0.000 1.015 387 K CA -0.391 55.986 56.287 0.150 0.000 0.933 387 K CB 0.101 32.468 32.500 -0.223 0.000 1.025 387 K HN 0.139 nan 8.250 nan 0.000 0.463 388 H N 0.231 119.344 119.070 0.071 0.000 2.607 388 H HA 0.274 4.878 4.556 0.081 0.000 0.367 388 H C 1.010 176.528 175.328 0.318 0.000 1.181 388 H CA -0.558 55.596 56.048 0.178 0.000 1.402 388 H CB 0.644 30.456 29.762 0.084 0.000 1.474 388 H HN 0.699 nan 8.280 nan 0.000 0.596 389 F N 1.077 121.209 119.950 0.304 0.000 2.095 389 F HA -0.230 4.345 4.527 0.081 0.000 0.298 389 F C 2.147 178.074 175.800 0.211 0.000 1.104 389 F CA 0.923 59.120 58.000 0.328 0.000 1.232 389 F CB 0.027 39.253 39.000 0.376 0.000 0.987 389 F HN 0.451 nan 8.300 nan 0.000 0.475 390 L N 0.817 122.039 121.223 -0.002 0.000 2.012 390 L HA -0.256 4.132 4.340 0.081 0.000 0.210 390 L C 2.798 179.527 176.870 -0.235 0.000 1.073 390 L CA 2.248 56.802 54.840 -0.478 0.000 0.748 390 L CB -1.196 40.353 42.059 -0.849 0.000 0.891 390 L HN 0.401 nan 8.230 nan 0.000 0.431 391 E N -0.552 119.568 120.200 -0.134 0.000 2.085 391 E HA -0.323 4.076 4.350 0.081 0.000 0.194 391 E C 1.723 178.239 176.600 -0.140 0.000 0.994 391 E CA 1.871 58.178 56.400 -0.154 0.000 0.801 391 E CB -1.370 28.221 29.700 -0.183 0.000 0.743 391 E HN 0.710 nan 8.360 nan 0.000 0.453 392 Y N 0.394 120.697 120.300 0.005 0.000 2.165 392 Y HA -0.089 4.509 4.550 0.081 0.000 0.286 392 Y C 2.539 178.413 175.900 -0.044 0.000 1.155 392 Y CA 1.540 59.649 58.100 0.015 0.000 1.164 392 Y CB -0.195 38.321 38.460 0.093 0.000 0.978 392 Y HN 0.143 nan 8.280 nan 0.000 0.513 393 L N -0.777 120.458 121.223 0.020 0.000 2.056 393 L HA -0.236 4.153 4.340 0.081 0.000 0.207 393 L C 2.202 179.037 176.870 -0.059 0.000 1.078 393 L CA 1.085 55.877 54.840 -0.080 0.000 0.749 393 L CB -0.638 41.284 42.059 -0.229 0.000 0.901 393 L HN 0.266 nan 8.230 nan 0.000 0.433 394 L N -0.405 120.767 121.223 -0.084 0.000 2.131 394 L HA -0.184 4.204 4.340 0.081 0.000 0.210 394 L C 2.133 178.976 176.870 -0.046 0.000 1.092 394 L CA 1.204 55.998 54.840 -0.076 0.000 0.759 394 L CB -0.314 41.682 42.059 -0.105 0.000 0.903 394 L HN 0.313 nan 8.230 nan 0.000 0.435 395 E N -1.108 119.073 120.200 -0.030 0.000 2.489 395 E HA -0.057 4.342 4.350 0.081 0.000 0.193 395 E C 0.241 176.854 176.600 0.023 0.000 1.057 395 E CA -0.168 56.227 56.400 -0.008 0.000 0.866 395 E CB 0.127 29.820 29.700 -0.011 0.000 0.916 395 E HN 0.254 nan 8.360 nan 0.000 0.500 396 D N 0.617 121.034 120.400 0.029 0.000 2.277 396 D HA 0.039 4.728 4.640 0.081 0.000 0.249 396 D C 1.012 177.322 176.300 0.017 0.000 1.134 396 D CA 0.314 54.335 54.000 0.036 0.000 0.863 396 D CB 1.220 42.044 40.800 0.040 0.000 1.143 396 D HN 0.178 nan 8.370 nan 0.000 0.458 397 E N 3.030 123.242 120.200 0.020 0.000 2.106 397 E HA -0.177 4.222 4.350 0.081 0.000 0.192 397 E C 1.819 178.426 176.600 0.011 0.000 0.984 397 E CA 1.858 58.266 56.400 0.012 0.000 0.806 397 E CB -1.049 28.659 29.700 0.014 0.000 0.750 397 E HN 0.746 nan 8.360 nan 0.000 0.458 398 E N 0.351 120.561 120.200 0.015 0.000 2.077 398 E HA -0.043 4.355 4.350 0.081 0.000 0.193 398 E C 2.442 179.048 176.600 0.011 0.000 0.989 398 E CA 1.375 57.783 56.400 0.015 0.000 0.800 398 E CB -1.057 28.655 29.700 0.020 0.000 0.746 398 E HN 0.454 nan 8.360 nan 0.000 0.452 399 V N 1.239 121.158 119.914 0.008 0.000 2.295 399 V HA -0.172 3.997 4.120 0.081 0.000 0.246 399 V C 3.094 179.186 176.094 -0.003 0.000 1.049 399 V CA 2.745 65.045 62.300 -0.000 0.000 1.024 399 V CB -1.065 30.751 31.823 -0.011 0.000 0.648 399 V HN 0.730 nan 8.190 nan 0.000 0.447 400 K N 0.465 120.863 120.400 -0.004 0.000 2.209 400 K HA -0.171 4.197 4.320 0.081 0.000 0.204 400 K C 2.234 178.832 176.600 -0.004 0.000 1.048 400 K CA 2.015 58.298 56.287 -0.008 0.000 0.940 400 K CB -1.138 31.358 32.500 -0.008 0.000 0.729 400 K HN 0.651 nan 8.250 nan 0.000 0.451 401 K N 0.403 120.803 120.400 -0.000 0.000 2.366 401 K HA 0.353 4.721 4.320 0.081 0.000 0.198 401 K C 2.059 178.661 176.600 0.002 0.000 1.044 401 K CA 1.163 57.451 56.287 0.002 0.000 0.973 401 K CB -0.282 32.221 32.500 0.005 0.000 0.767 401 K HN 0.461 nan 8.250 nan 0.000 0.475 402 L N -0.948 120.276 121.223 0.002 0.000 2.537 402 L HA 0.287 4.675 4.340 0.081 0.000 0.224 402 L C 0.511 177.382 176.870 0.002 0.000 1.065 402 L CA 0.058 54.901 54.840 0.004 0.000 0.860 402 L CB 1.569 43.633 42.059 0.008 0.000 1.086 402 L HN 0.199 nan 8.230 nan 0.000 0.482 403 V N -0.828 119.085 119.914 -0.002 0.000 2.808 403 V HA 0.485 4.653 4.120 0.081 0.000 0.308 403 V C -0.034 176.056 176.094 -0.008 0.000 1.099 403 V CA -0.446 61.852 62.300 -0.003 0.000 0.920 403 V CB 1.934 33.756 31.823 -0.001 0.000 1.014 403 V HN 0.265 nan 8.190 nan 0.000 0.425 404 T N 2.259 116.808 114.554 -0.008 0.000 2.802 404 T HA 0.200 4.599 4.350 0.081 0.000 0.305 404 T C 1.012 175.701 174.700 -0.018 0.000 1.053 404 T CA 0.693 62.785 62.100 -0.013 0.000 1.058 404 T CB 0.843 69.705 68.868 -0.011 0.000 0.988 404 T HN 1.038 nan 8.240 nan 0.000 0.539 405 K N 0.725 121.110 120.400 -0.025 0.000 2.057 405 K HA -0.086 4.283 4.320 0.081 0.000 0.206 405 K C 2.744 179.325 176.600 -0.032 0.000 1.050 405 K CA 1.672 57.937 56.287 -0.036 0.000 0.935 405 K CB -0.885 31.589 32.500 -0.044 0.000 0.715 405 K HN 0.828 nan 8.250 nan 0.000 0.439 406 E N 1.487 121.673 120.200 -0.024 0.000 2.085 406 E HA -0.257 4.142 4.350 0.081 0.000 0.194 406 E C 1.772 178.367 176.600 -0.009 0.000 0.994 406 E CA 1.836 58.225 56.400 -0.018 0.000 0.801 406 E CB -0.691 29.000 29.700 -0.015 0.000 0.743 406 E HN 0.658 nan 8.360 nan 0.000 0.453 407 E N -0.255 119.941 120.200 -0.007 0.000 2.077 407 E HA -0.064 4.334 4.350 0.081 0.000 0.193 407 E C 2.344 178.951 176.600 0.012 0.000 0.989 407 E CA 0.885 57.285 56.400 -0.001 0.000 0.800 407 E CB -0.152 29.547 29.700 -0.002 0.000 0.746 407 E HN 0.431 nan 8.360 nan 0.000 0.452 408 L N 1.014 122.247 121.223 0.017 0.000 1.989 408 L HA -0.235 4.154 4.340 0.081 0.000 0.211 408 L C 2.267 179.213 176.870 0.127 0.000 1.071 408 L CA 1.616 56.490 54.840 0.057 0.000 0.749 408 L CB -0.343 41.721 42.059 0.008 0.000 0.890 408 L HN 0.209 nan 8.230 nan 0.000 0.431 409 E N -0.326 119.896 120.200 0.037 0.000 2.153 409 E HA -0.261 4.137 4.350 0.081 0.000 0.194 409 E C 1.804 178.453 176.600 0.081 0.000 0.988 409 E CA 1.338 57.754 56.400 0.026 0.000 0.811 409 E CB -0.008 29.665 29.700 -0.045 0.000 0.746 409 E HN 0.626 nan 8.360 nan 0.000 0.466 410 E N 1.009 121.232 120.200 0.038 0.000 2.418 410 E HA -0.130 4.268 4.350 0.081 0.000 0.197 410 E C 1.801 178.380 176.600 -0.035 0.000 1.026 410 E CA 0.384 56.787 56.400 0.005 0.000 0.862 410 E CB -0.171 29.526 29.700 -0.004 0.000 0.799 410 E HN 0.292 nan 8.360 nan 0.000 0.518 411 L N -0.218 120.990 121.223 -0.025 0.000 2.376 411 L HA 0.003 4.392 4.340 0.081 0.000 0.219 411 L C 1.102 177.659 176.870 -0.521 0.000 1.133 411 L CA 0.563 55.278 54.840 -0.208 0.000 0.816 411 L CB -0.197 41.752 42.059 -0.182 0.000 0.933 411 L HN 0.103 nan 8.230 nan 0.000 0.449 412 F N -1.067 118.590 119.950 -0.487 0.000 2.660 412 F HA 0.129 4.705 4.527 0.081 0.000 0.302 412 F C 0.841 176.162 175.800 -0.799 0.000 1.103 412 F CA -0.455 56.899 58.000 -1.078 0.000 1.340 412 F CB -0.126 38.526 39.000 -0.579 0.000 1.048 412 F HN -0.090 nan 8.300 nan 0.000 0.551 413 D N 0.892 121.147 120.400 -0.243 0.000 2.317 413 D HA 0.164 4.853 4.640 0.081 0.000 0.252 413 D C 1.476 177.912 176.300 0.226 0.000 1.174 413 D CA 0.223 54.226 54.000 0.005 0.000 0.866 413 D CB 0.960 41.779 40.800 0.031 0.000 1.127 413 D HN 0.178 nan 8.370 nan 0.000 0.467 414 I N 2.076 122.827 120.570 0.302 0.000 2.614 414 I HA -0.255 3.963 4.170 0.081 0.000 0.258 414 I C 2.339 178.672 176.117 0.359 0.000 1.189 414 I CA 0.588 62.156 61.300 0.446 0.000 1.462 414 I CB -0.067 38.120 38.000 0.312 0.000 1.092 414 I HN 0.358 nan 8.210 nan 0.000 0.442 415 S N 0.565 116.391 115.700 0.210 0.000 2.399 415 S HA -0.302 4.217 4.470 0.081 0.000 0.231 415 S C 2.123 176.779 174.600 0.093 0.000 1.022 415 S CA 0.932 59.203 58.200 0.117 0.000 0.983 415 S CB -0.909 62.323 63.200 0.053 0.000 0.803 415 S HN 0.582 nan 8.310 nan 0.000 0.480 416 Y N 1.409 121.689 120.300 -0.034 0.000 2.193 416 Y HA -0.240 4.359 4.550 0.082 0.000 0.285 416 Y C 1.786 177.519 175.900 -0.278 0.000 1.166 416 Y CA 1.885 59.860 58.100 -0.208 0.000 1.181 416 Y CB -0.531 37.723 38.460 -0.344 0.000 0.976 416 Y HN 0.344 nan 8.280 nan 0.000 0.520 417 Y N -1.001 119.403 120.300 0.173 0.000 2.490 417 Y HA 0.036 4.634 4.550 0.080 0.000 0.285 417 Y C 1.668 177.579 175.900 0.018 0.000 1.117 417 Y CA 0.581 58.736 58.100 0.092 0.000 1.262 417 Y CB 0.128 38.699 38.460 0.184 0.000 1.043 417 Y HN 0.055 nan 8.280 nan 0.000 0.553 418 L N 0.766 122.067 121.223 0.130 0.000 2.667 418 L HA 0.075 4.464 4.340 0.081 0.000 0.232 418 L C 1.797 178.665 176.870 -0.003 0.000 1.138 418 L CA 0.157 55.056 54.840 0.098 0.000 0.921 418 L CB -0.157 41.975 42.059 0.122 0.000 1.180 418 L HN 0.253 nan 8.230 nan 0.000 0.487 419 K N -1.119 119.191 120.400 -0.149 0.000 2.362 419 K HA -0.120 4.249 4.320 0.081 0.000 0.200 419 K C 1.045 177.405 176.600 -0.401 0.000 1.046 419 K CA 1.138 57.242 56.287 -0.304 0.000 0.952 419 K CB -0.033 32.185 32.500 -0.470 0.000 0.753 419 K HN 0.343 nan 8.250 nan 0.000 0.466 420 H N 0.120 119.199 119.070 0.015 0.000 2.674 420 H HA 0.187 4.792 4.556 0.081 0.000 0.274 420 H C 1.555 176.975 175.328 0.153 0.000 1.121 420 H CA -0.226 55.856 56.048 0.056 0.000 1.132 420 H CB 0.673 30.422 29.762 -0.020 0.000 1.606 420 H HN -0.032 nan 8.280 nan 0.000 0.558 421 V N 0.891 120.948 119.914 0.239 0.000 2.282 421 V HA -0.273 3.896 4.120 0.081 0.000 0.249 421 V C 1.875 178.194 176.094 0.375 0.000 1.057 421 V CA 2.142 64.626 62.300 0.308 0.000 1.032 421 V CB -0.092 31.899 31.823 0.279 0.000 0.645 421 V HN 0.344 nan 8.190 nan 0.000 0.447 422 D N -1.163 119.415 120.400 0.297 0.000 2.144 422 D HA -0.191 4.497 4.640 0.081 0.000 0.199 422 D C 2.020 178.505 176.300 0.308 0.000 0.984 422 D CA 1.782 55.940 54.000 0.263 0.000 0.834 422 D CB -0.404 40.511 40.800 0.191 0.000 0.955 422 D HN 0.696 nan 8.370 nan 0.000 0.465 423 H N 0.161 119.364 119.070 0.223 0.000 2.352 423 H HA -0.037 4.567 4.556 0.081 0.000 0.299 423 H C 2.100 177.540 175.328 0.187 0.000 1.097 423 H CA 1.368 57.527 56.048 0.184 0.000 1.311 423 H CB -0.126 29.737 29.762 0.168 0.000 1.377 423 H HN 0.085 nan 8.280 nan 0.000 0.504 424 I N -0.720 120.077 120.570 0.379 0.000 2.202 424 I HA -0.230 3.988 4.170 0.081 0.000 0.242 424 I C 1.636 177.941 176.117 0.312 0.000 1.091 424 I CA 0.911 62.386 61.300 0.292 0.000 1.368 424 I CB -0.300 37.849 38.000 0.248 0.000 1.058 424 I HN 0.218 nan 8.210 nan 0.000 0.410 425 F N 1.109 121.196 119.950 0.229 0.000 2.171 425 F HA -0.208 4.370 4.527 0.084 0.000 0.300 425 F C 2.586 178.578 175.800 0.320 0.000 1.090 425 F CA 1.568 59.737 58.000 0.282 0.000 1.293 425 F CB -0.431 38.611 39.000 0.071 0.000 1.013 425 F HN 0.108 nan 8.300 nan 0.000 0.486 426 E N 0.485 120.877 120.200 0.320 0.000 2.209 426 E HA -0.241 4.158 4.350 0.081 0.000 0.196 426 E C 2.150 178.779 176.600 0.047 0.000 0.993 426 E CA 0.995 57.488 56.400 0.155 0.000 0.819 426 E CB -0.027 29.693 29.700 0.033 0.000 0.745 426 E HN 0.392 nan 8.360 nan 0.000 0.477 427 R N -0.999 119.477 120.500 -0.039 0.000 2.241 427 R HA -0.110 4.279 4.340 0.081 0.000 0.224 427 R C 1.281 177.352 176.300 -0.382 0.000 1.101 427 R CA 1.014 56.960 56.100 -0.256 0.000 0.995 427 R CB -0.062 29.998 30.300 -0.400 0.000 0.870 427 R HN 0.210 nan 8.270 nan 0.000 0.463 428 F N 0.312 120.297 119.950 0.059 0.000 2.678 428 F HA 0.167 4.740 4.527 0.077 0.000 0.305 428 F C 0.878 176.630 175.800 -0.081 0.000 1.090 428 F CA -0.264 57.750 58.000 0.022 0.000 1.272 428 F CB 0.407 39.471 39.000 0.106 0.000 1.060 428 F HN -0.202 nan 8.300 nan 0.000 0.576 429 E N 1.208 121.500 120.200 0.152 0.000 2.369 429 E HA 0.126 4.524 4.350 0.081 0.000 0.255 429 E C 0.394 176.995 176.600 0.002 0.000 1.172 429 E CA -0.289 56.168 56.400 0.095 0.000 0.932 429 E CB 0.514 30.313 29.700 0.165 0.000 1.040 429 E HN 0.155 nan 8.360 nan 0.000 0.454 430 K N 0.000 120.393 120.400 -0.011 0.000 2.780 430 K HA 0.000 4.369 4.320 0.081 0.000 0.191 430 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 430 K CB 0.000 32.508 32.500 0.013 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543