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 3jrk_1_H DATA FIRST_RESID 1 DATA SEQUENCE TENKRKSXEK LSVDGVISAL AFDQRGALKR XXAQHQTKEP TVEQIEELKS DATA SEQUENCE LVSEELTPFA SSILLDPEYG LPASRVRSEE AGLLLAYEKT GYDATTTSRL DATA SEQUENCE PDCLDVWSAK RIKEAGAEAV KFLLYYDIDG DQDVNEQKKA YIERIGSECR DATA SEQUENCE AEDIPFYLEI LTYDEKIADN ASPEFAKVKA HKVNEAXKVF SKERFGVDVL DATA SEQUENCE KVEVPVNXKF VEGFADGEVL FTKEEAAQAF RDQEASTDLP YIYLSAGVSA DATA SEQUENCE KLFQDTLVFA AESGAKFNGV LCGRATWAGS VKVYIEEGPQ AAREWLRTEG DATA SEQUENCE FKNIDELNKV LDKTASPWT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.885 68.868 0.029 0.000 0.612 2 E N 0.271 120.495 120.200 0.040 0.000 2.170 2 E HA -0.007 4.344 4.350 0.001 0.000 0.191 2 E C 1.752 178.381 176.600 0.049 0.000 0.981 2 E CA 0.983 57.412 56.400 0.048 0.000 0.830 2 E CB -0.010 29.714 29.700 0.040 0.000 0.775 2 E HN 0.583 nan 8.360 nan 0.000 0.470 3 N N 0.548 119.271 118.700 0.038 0.000 2.331 3 N HA -0.108 4.633 4.740 0.001 0.000 0.180 3 N C 1.383 176.915 175.510 0.037 0.000 1.019 3 N CA 1.045 54.116 53.050 0.035 0.000 0.881 3 N CB 0.188 38.691 38.487 0.026 0.000 0.972 3 N HN 0.022 nan 8.380 nan 0.000 0.435 4 K N 0.142 120.564 120.400 0.036 0.000 2.025 4 K HA -0.127 4.193 4.320 0.001 0.000 0.207 4 K C 2.097 178.713 176.600 0.025 0.000 1.049 4 K CA 0.996 57.301 56.287 0.029 0.000 0.933 4 K CB -0.164 32.352 32.500 0.026 0.000 0.714 4 K HN 0.185 nan 8.250 nan 0.000 0.438 5 R N 1.913 122.446 120.500 0.055 0.000 2.091 5 R HA -0.190 4.150 4.340 0.001 0.000 0.238 5 R C 2.203 178.591 176.300 0.146 0.000 1.136 5 R CA 1.878 58.049 56.100 0.118 0.000 0.959 5 R CB -0.068 30.329 30.300 0.162 0.000 0.856 5 R HN 0.022 nan 8.270 nan 0.000 0.437 6 K N 0.358 120.820 120.400 0.103 0.000 2.026 6 K HA -0.056 4.265 4.320 0.001 0.000 0.208 6 K C 0.448 177.099 176.600 0.084 0.000 1.048 6 K CA 1.398 57.742 56.287 0.094 0.000 0.929 6 K CB -0.078 32.461 32.500 0.065 0.000 0.713 6 K HN 0.126 nan 8.250 nan 0.000 0.439 10 K N 0.950 121.425 120.400 0.124 0.000 2.288 10 K HA 0.080 4.400 4.320 0.001 0.000 0.201 10 K C 1.812 178.457 176.600 0.075 0.000 1.048 10 K CA 0.725 57.061 56.287 0.081 0.000 0.956 10 K CB 0.384 32.914 32.500 0.051 0.000 0.746 10 K HN 0.220 nan 8.250 nan 0.000 0.461 11 L N 0.850 122.126 121.223 0.087 0.000 2.375 11 L HA -0.011 4.330 4.340 0.001 0.000 0.215 11 L C 1.092 178.037 176.870 0.126 0.000 1.108 11 L CA 0.094 54.976 54.840 0.070 0.000 0.830 11 L CB 0.066 42.142 42.059 0.028 0.000 0.959 11 L HN 0.048 nan 8.230 nan 0.000 0.457 12 S N -0.666 115.150 115.700 0.193 0.000 2.715 12 S HA 0.701 5.172 4.470 0.001 0.000 0.307 12 S C -0.476 174.229 174.600 0.175 0.000 1.119 12 S CA -0.727 57.613 58.200 0.233 0.000 0.937 12 S CB 2.196 65.650 63.200 0.422 0.000 1.150 12 S HN -0.085 nan 8.310 nan 0.000 0.521 13 V N -1.879 118.120 119.914 0.142 0.000 2.447 13 V HA 0.592 4.712 4.120 0.001 0.000 0.292 13 V C -0.895 175.225 176.094 0.043 0.000 1.021 13 V CA -0.738 61.613 62.300 0.085 0.000 0.850 13 V CB 0.334 32.203 31.823 0.076 0.000 1.005 13 V HN 0.928 nan 8.190 nan 0.000 0.426 14 D N 3.741 124.143 120.400 0.003 0.000 2.800 14 D HA -0.160 4.481 4.640 0.001 0.000 0.232 14 D C 1.308 177.521 176.300 -0.145 0.000 1.137 14 D CA 2.036 55.995 54.000 -0.067 0.000 0.718 14 D CB -1.207 39.561 40.800 -0.053 0.000 1.084 14 D HN 2.052 nan 8.370 nan 0.000 0.432 15 G N -1.633 107.058 108.800 -0.182 0.000 2.176 15 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 15 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 15 G C 0.194 175.052 174.900 -0.070 0.000 1.024 15 G CA 0.355 45.175 45.100 -0.467 0.000 0.755 15 G HN 0.654 nan 8.290 nan 0.000 0.507 16 V N 0.453 120.427 119.914 0.099 0.000 2.531 16 V HA 0.594 4.714 4.120 0.001 0.000 0.301 16 V C 0.120 176.331 176.094 0.194 0.000 1.034 16 V CA -0.963 61.411 62.300 0.124 0.000 0.865 16 V CB 1.838 33.678 31.823 0.028 0.000 0.995 16 V HN 0.267 nan 8.190 nan 0.000 0.424 17 I N 4.331 125.026 120.570 0.209 0.000 2.301 17 I HA 0.283 4.453 4.170 0.001 0.000 0.292 17 I C 0.609 176.834 176.117 0.179 0.000 1.046 17 I CA 0.519 61.938 61.300 0.199 0.000 1.282 17 I CB 1.488 39.615 38.000 0.212 0.000 1.409 17 I HN 0.666 nan 8.210 nan 0.000 0.484 18 S N 5.018 120.815 115.700 0.162 0.000 2.217 18 S HA 0.794 5.264 4.470 0.001 0.000 0.168 18 S C -0.090 174.606 174.600 0.159 0.000 1.526 18 S CA -0.769 57.530 58.200 0.164 0.000 1.150 18 S CB 0.630 63.918 63.200 0.146 0.000 1.158 18 S HN 0.600 nan 8.310 nan 0.000 0.473 19 A N 2.349 125.266 122.820 0.163 0.000 2.312 19 A HA 0.774 5.094 4.320 0.001 0.000 0.328 19 A C -0.488 177.188 177.584 0.152 0.000 1.158 19 A CA -0.778 51.343 52.037 0.141 0.000 0.821 19 A CB 0.742 19.813 19.000 0.118 0.000 1.170 19 A HN 0.741 nan 8.150 nan 0.000 0.490 20 L N 2.347 123.661 121.223 0.150 0.000 2.265 20 L HA 0.634 4.974 4.340 0.001 0.000 0.288 20 L C 0.394 177.382 176.870 0.197 0.000 1.058 20 L CA -0.043 54.907 54.840 0.183 0.000 0.809 20 L CB 0.778 42.952 42.059 0.191 0.000 1.179 20 L HN 0.753 nan 8.230 nan 0.000 0.429 21 A N 5.133 128.095 122.820 0.236 0.000 2.260 21 A HA 0.596 4.916 4.320 0.001 0.000 0.308 21 A C -0.672 177.179 177.584 0.445 0.000 1.254 21 A CA -0.236 51.957 52.037 0.260 0.000 0.874 21 A CB 0.005 19.123 19.000 0.198 0.000 1.153 21 A HN 0.639 nan 8.150 nan 0.000 0.527 22 F N 3.408 123.424 119.950 0.111 0.000 2.514 22 F HA 0.198 4.725 4.527 0.001 0.000 0.374 22 F C -0.031 175.725 175.800 -0.073 0.000 1.532 22 F CA -1.443 56.542 58.000 -0.025 0.000 1.082 22 F CB 0.901 39.745 39.000 -0.260 0.000 1.610 22 F HN 0.663 nan 8.300 nan 0.000 0.531 23 D N -0.766 119.718 120.400 0.140 0.000 2.369 23 D HA 0.062 4.702 4.640 0.001 0.000 0.211 23 D C 0.255 176.562 176.300 0.012 0.000 1.077 23 D CA 0.039 54.037 54.000 -0.002 0.000 0.842 23 D CB -0.058 40.744 40.800 0.003 0.000 0.947 23 D HN 0.233 nan 8.370 nan 0.000 0.509 24 Q N 0.769 120.638 119.800 0.116 0.000 2.283 24 Q HA 0.192 4.532 4.340 0.001 0.000 0.301 24 Q C 0.769 176.761 176.000 -0.014 0.000 1.063 24 Q CA 0.770 56.647 55.803 0.124 0.000 0.952 24 Q CB 1.133 30.060 28.738 0.315 0.000 1.166 24 Q HN 0.175 nan 8.270 nan 0.000 0.381 25 R N 0.850 121.351 120.500 0.002 0.000 2.580 25 R HA 0.208 4.548 4.340 0.001 0.000 0.161 25 R C 1.889 178.162 176.300 -0.044 0.000 1.659 25 R CA 0.328 56.399 56.100 -0.047 0.000 1.325 25 R CB -0.609 29.727 30.300 0.060 0.000 1.254 25 R HN 0.753 nan 8.270 nan 0.000 0.474 26 G N 0.885 109.685 108.800 -0.001 0.000 2.442 26 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 26 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 26 G C 1.460 176.359 174.900 -0.001 0.000 1.141 26 G CA 1.131 46.226 45.100 -0.009 0.000 0.763 26 G HN 0.416 nan 8.290 nan 0.000 0.554 27 A N 0.160 122.999 122.820 0.032 0.000 1.930 27 A HA 0.141 4.461 4.320 0.001 0.000 0.217 27 A C 2.325 179.962 177.584 0.087 0.000 1.175 27 A CA 1.576 53.650 52.037 0.061 0.000 0.627 27 A CB -0.367 18.693 19.000 0.100 0.000 0.815 27 A HN 0.415 nan 8.150 nan 0.000 0.443 28 L N -0.126 121.152 121.223 0.092 0.000 2.056 28 L HA -0.083 4.258 4.340 0.001 0.000 0.207 28 L C 2.157 179.037 176.870 0.016 0.000 1.078 28 L CA 2.097 56.991 54.840 0.090 0.000 0.749 28 L CB -0.589 41.478 42.059 0.013 0.000 0.901 28 L HN 0.327 nan 8.230 nan 0.000 0.433 29 K N -0.640 119.735 120.400 -0.041 0.000 2.063 29 K HA -0.138 4.183 4.320 0.001 0.000 0.208 29 K C 1.083 177.673 176.600 -0.017 0.000 1.048 29 K CA 1.008 57.265 56.287 -0.050 0.000 0.928 29 K CB -0.135 32.325 32.500 -0.068 0.000 0.713 29 K HN 0.338 nan 8.250 nan 0.000 0.442 34 Q N -0.018 119.666 119.800 -0.192 0.000 2.436 34 Q HA -0.037 4.304 4.340 0.001 0.000 0.209 34 Q C 0.868 176.607 176.000 -0.435 0.000 0.965 34 Q CA 1.402 57.000 55.803 -0.342 0.000 0.910 34 Q CB -0.404 28.070 28.738 -0.441 0.000 0.980 34 Q HN 0.778 nan 8.270 nan 0.000 0.491 35 H N 0.310 119.378 119.070 -0.002 0.000 2.755 35 H HA 0.233 4.789 4.556 0.001 0.000 0.273 35 H C 0.020 175.342 175.328 -0.011 0.000 1.055 35 H CA 0.272 56.316 56.048 -0.007 0.000 1.191 35 H CB 0.562 30.321 29.762 -0.006 0.000 1.536 35 H HN 0.520 nan 8.280 nan 0.000 0.529 36 Q N -0.448 119.386 119.800 0.056 0.000 2.511 36 Q HA 0.305 4.645 4.340 0.001 0.000 0.289 36 Q C 0.503 176.506 176.000 0.005 0.000 1.021 36 Q CA -0.461 55.359 55.803 0.029 0.000 0.785 36 Q CB 1.532 30.288 28.738 0.031 0.000 1.472 36 Q HN -0.041 nan 8.270 nan 0.000 0.411 37 T N -1.113 113.442 114.554 0.001 0.000 2.732 37 T HA -0.029 4.322 4.350 0.001 0.000 0.261 37 T C 0.472 175.169 174.700 -0.005 0.000 1.040 37 T CA 1.207 63.303 62.100 -0.005 0.000 1.145 37 T CB -0.370 68.496 68.868 -0.005 0.000 0.866 37 T HN 0.660 nan 8.240 nan 0.000 0.427 38 K N 2.720 123.120 120.400 -0.001 0.000 2.202 38 K HA 0.268 4.588 4.320 0.001 0.000 0.264 38 K C 0.372 176.974 176.600 0.002 0.000 1.010 38 K CA -0.861 55.427 56.287 0.001 0.000 0.940 38 K CB 0.460 32.962 32.500 0.003 0.000 0.983 38 K HN 0.381 nan 8.250 nan 0.000 0.475 39 E N 2.340 122.541 120.200 0.002 0.000 2.413 39 E HA 0.062 4.412 4.350 0.001 0.000 0.263 39 E C -2.123 174.481 176.600 0.007 0.000 1.015 39 E CA -1.667 54.734 56.400 0.001 0.000 0.916 39 E CB -0.040 29.661 29.700 0.001 0.000 0.947 39 E HN 0.397 nan 8.360 nan 0.000 0.440 40 P HA 0.009 nan 4.420 nan 0.000 0.265 40 P C -0.382 176.920 177.300 0.003 0.000 1.193 40 P CA 0.275 63.378 63.100 0.005 0.000 0.765 40 P CB 0.440 32.128 31.700 -0.020 0.000 0.823 41 T N -1.284 113.283 114.554 0.021 0.000 2.881 41 T HA 0.220 4.571 4.350 0.001 0.000 0.278 41 T C 1.318 176.047 174.700 0.047 0.000 0.982 41 T CA -0.734 61.389 62.100 0.038 0.000 0.989 41 T CB 0.303 69.198 68.868 0.045 0.000 1.058 41 T HN 0.007 nan 8.240 nan 0.000 0.529 42 V N 1.278 121.256 119.914 0.107 0.000 2.295 42 V HA -0.138 3.982 4.120 0.001 0.000 0.246 42 V C 2.751 178.918 176.094 0.122 0.000 1.049 42 V CA 2.088 64.504 62.300 0.194 0.000 1.024 42 V CB -1.192 30.744 31.823 0.188 0.000 0.648 42 V HN 0.874 nan 8.190 nan 0.000 0.447 43 E N 0.022 120.272 120.200 0.083 0.000 2.085 43 E HA -0.244 4.106 4.350 0.001 0.000 0.194 43 E C 2.268 178.911 176.600 0.073 0.000 0.994 43 E CA 1.400 57.841 56.400 0.069 0.000 0.801 43 E CB -0.334 29.402 29.700 0.060 0.000 0.743 43 E HN 0.639 nan 8.360 nan 0.000 0.453 44 Q N -0.170 119.679 119.800 0.083 0.000 2.050 44 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 44 Q C 2.291 178.284 176.000 -0.012 0.000 0.980 44 Q CA 1.224 57.110 55.803 0.139 0.000 0.840 44 Q CB -0.137 28.693 28.738 0.154 0.000 0.898 44 Q HN 0.340 nan 8.270 nan 0.000 0.424 45 I N 0.663 121.171 120.570 -0.103 0.000 2.179 45 I HA -0.264 3.906 4.170 0.001 0.000 0.242 45 I C 2.111 178.080 176.117 -0.246 0.000 1.088 45 I CA 1.213 62.347 61.300 -0.276 0.000 1.357 45 I CB -0.287 37.384 38.000 -0.549 0.000 1.051 45 I HN 0.217 nan 8.210 nan 0.000 0.409 46 E N 0.533 120.680 120.200 -0.088 0.000 2.085 46 E HA -0.297 4.054 4.350 0.001 0.000 0.194 46 E C 2.083 178.622 176.600 -0.102 0.000 0.994 46 E CA 1.451 57.819 56.400 -0.054 0.000 0.801 46 E CB -0.136 29.585 29.700 0.034 0.000 0.743 46 E HN 0.496 nan 8.360 nan 0.000 0.453 47 E N 0.643 120.794 120.200 -0.082 0.000 2.051 47 E HA -0.207 4.143 4.350 0.001 0.000 0.192 47 E C 2.138 178.608 176.600 -0.217 0.000 0.991 47 E CA 0.605 56.960 56.400 -0.075 0.000 0.799 47 E CB 0.024 29.760 29.700 0.060 0.000 0.748 47 E HN 0.071 nan 8.360 nan 0.000 0.449 48 L N 1.611 122.561 121.223 -0.454 0.000 2.046 48 L HA -0.181 4.160 4.340 0.001 0.000 0.208 48 L C 1.918 178.650 176.870 -0.230 0.000 1.077 48 L CA 1.877 56.385 54.840 -0.553 0.000 0.747 48 L CB -0.382 41.244 42.059 -0.721 0.000 0.896 48 L HN 0.023 nan 8.230 nan 0.000 0.432 49 K N -1.017 119.206 120.400 -0.295 0.000 2.097 49 K HA -0.089 4.232 4.320 0.001 0.000 0.206 49 K C 1.997 178.534 176.600 -0.105 0.000 1.049 49 K CA 1.503 57.599 56.287 -0.319 0.000 0.933 49 K CB -0.241 31.904 32.500 -0.592 0.000 0.717 49 K HN 0.344 nan 8.250 nan 0.000 0.442 50 S N 1.751 117.391 115.700 -0.100 0.000 2.382 50 S HA -0.077 4.393 4.470 0.001 0.000 0.228 50 S C 2.024 176.623 174.600 -0.003 0.000 1.027 50 S CA 0.966 59.142 58.200 -0.040 0.000 0.991 50 S CB -0.237 62.942 63.200 -0.034 0.000 0.823 50 S HN 0.186 nan 8.310 nan 0.000 0.469 51 L N 0.966 122.184 121.223 -0.009 0.000 2.027 51 L HA -0.070 4.271 4.340 0.001 0.000 0.206 51 L C 2.398 179.312 176.870 0.074 0.000 1.074 51 L CA 0.941 55.801 54.840 0.035 0.000 0.745 51 L CB -0.774 41.301 42.059 0.028 0.000 0.898 51 L HN 0.195 nan 8.230 nan 0.000 0.433 52 V N -0.957 119.008 119.914 0.085 0.000 2.343 52 V HA -0.291 3.830 4.120 0.001 0.000 0.247 52 V C 2.697 178.862 176.094 0.119 0.000 1.051 52 V CA 1.974 64.341 62.300 0.111 0.000 1.036 52 V CB -0.320 31.524 31.823 0.036 0.000 0.654 52 V HN 0.454 nan 8.190 nan 0.000 0.451 53 S N -0.498 115.262 115.700 0.100 0.000 2.344 53 S HA -0.279 4.192 4.470 0.001 0.000 0.217 53 S C 2.123 176.750 174.600 0.045 0.000 1.033 53 S CA 2.075 60.317 58.200 0.071 0.000 1.017 53 S CB -0.349 62.872 63.200 0.035 0.000 0.941 53 S HN 0.702 nan 8.310 nan 0.000 0.430 54 E N -0.007 120.213 120.200 0.033 0.000 2.070 54 E HA -0.206 4.144 4.350 0.001 0.000 0.197 54 E C 1.900 178.512 176.600 0.020 0.000 1.004 54 E CA 1.587 57.998 56.400 0.017 0.000 0.805 54 E CB -0.096 29.616 29.700 0.021 0.000 0.744 54 E HN 0.490 nan 8.360 nan 0.000 0.451 55 E N -0.339 119.902 120.200 0.068 0.000 2.170 55 E HA -0.027 4.323 4.350 0.001 0.000 0.191 55 E C 2.052 178.757 176.600 0.175 0.000 0.981 55 E CA 0.559 57.026 56.400 0.111 0.000 0.830 55 E CB 0.267 30.061 29.700 0.156 0.000 0.775 55 E HN 0.392 nan 8.360 nan 0.000 0.470 56 L N 0.411 121.742 121.223 0.181 0.000 2.642 56 L HA 0.040 4.380 4.340 0.001 0.000 0.233 56 L C 2.340 179.316 176.870 0.177 0.000 1.077 56 L CA 0.735 55.759 54.840 0.307 0.000 0.879 56 L CB -0.142 42.108 42.059 0.317 0.000 1.151 56 L HN 0.075 nan 8.230 nan 0.000 0.495 57 T N -2.180 112.407 114.554 0.055 0.000 2.803 57 T HA -0.081 4.269 4.350 0.001 0.000 0.269 57 T C -0.600 174.028 174.700 -0.118 0.000 1.052 57 T CA 0.655 62.759 62.100 0.006 0.000 1.136 57 T CB -1.576 67.296 68.868 0.006 0.000 0.864 57 T HN 0.087 nan 8.240 nan 0.000 0.467 58 P HA -0.038 nan 4.420 nan 0.000 0.220 58 P C 0.481 177.427 177.300 -0.590 0.000 1.144 58 P CA 0.975 63.720 63.100 -0.593 0.000 0.800 58 P CB -0.353 30.736 31.700 -1.018 0.000 0.772 59 F N -2.724 117.294 119.950 0.114 0.000 2.661 59 F HA 0.441 4.969 4.527 0.001 0.000 0.306 59 F C 1.059 176.927 175.800 0.115 0.000 1.094 59 F CA -0.640 57.442 58.000 0.137 0.000 1.254 59 F CB 0.219 39.347 39.000 0.213 0.000 1.040 59 F HN -0.227 nan 8.300 nan 0.000 0.562 60 A N 0.217 123.149 122.820 0.187 0.000 2.356 60 A HA 0.549 4.869 4.320 0.001 0.000 0.323 60 A C 1.071 178.720 177.584 0.109 0.000 1.119 60 A CA 0.029 52.160 52.037 0.157 0.000 0.790 60 A CB 0.970 20.062 19.000 0.153 0.000 1.273 60 A HN 0.146 nan 8.150 nan 0.000 0.452 61 S N 0.253 116.021 115.700 0.113 0.000 2.436 61 S HA 0.189 4.659 4.470 0.001 0.000 0.228 61 S C 0.707 175.353 174.600 0.077 0.000 1.014 61 S CA 1.037 59.295 58.200 0.097 0.000 0.950 61 S CB -0.516 62.753 63.200 0.115 0.000 0.784 61 S HN 1.931 nan 8.310 nan 0.000 0.504 62 S N -0.306 115.440 115.700 0.075 0.000 2.611 62 S HA 0.699 5.169 4.470 0.001 0.000 0.268 62 S C -1.295 173.338 174.600 0.055 0.000 1.156 62 S CA -1.016 57.212 58.200 0.046 0.000 0.817 62 S CB 1.136 64.347 63.200 0.019 0.000 1.122 62 S HN 0.472 nan 8.310 nan 0.000 0.466 63 I N 1.054 121.644 120.570 0.033 0.000 2.582 63 I HA 0.614 4.785 4.170 0.001 0.000 0.292 63 I C -1.840 174.288 176.117 0.018 0.000 1.066 63 I CA -1.343 59.988 61.300 0.051 0.000 1.053 63 I CB 1.726 39.763 38.000 0.062 0.000 1.241 63 I HN 0.781 nan 8.210 nan 0.000 0.421 64 L N 8.500 129.749 121.223 0.043 0.000 2.257 64 L HA 0.602 4.942 4.340 0.001 0.000 0.290 64 L C -1.569 175.315 176.870 0.024 0.000 1.044 64 L CA 0.145 54.993 54.840 0.014 0.000 0.810 64 L CB 0.837 42.915 42.059 0.031 0.000 1.193 64 L HN 0.552 nan 8.230 nan 0.000 0.425 65 L N 3.775 124.975 121.223 -0.039 0.000 2.303 65 L HA 0.585 4.925 4.340 0.001 0.000 0.266 65 L C -0.558 176.241 176.870 -0.118 0.000 1.011 65 L CA -0.977 53.813 54.840 -0.084 0.000 0.818 65 L CB 1.941 43.936 42.059 -0.106 0.000 1.326 65 L HN 0.646 nan 8.230 nan 0.000 0.435 66 D N 0.398 120.714 120.400 -0.140 0.000 2.225 66 D HA 0.202 4.843 4.640 0.001 0.000 0.249 66 D C -2.356 173.807 176.300 -0.228 0.000 1.052 66 D CA -1.746 52.157 54.000 -0.162 0.000 0.909 66 D CB 2.023 42.767 40.800 -0.093 0.000 1.186 66 D HN 0.233 nan 8.370 nan 0.000 0.431 67 P HA 0.055 nan 4.420 nan 0.000 0.249 67 P C 0.687 177.838 177.300 -0.249 0.000 1.229 67 P CA 0.370 63.189 63.100 -0.469 0.000 0.788 67 P CB 0.558 31.518 31.700 -1.234 0.000 1.072 68 E N -0.766 119.298 120.200 -0.226 0.000 2.076 68 E HA -0.104 4.246 4.350 0.001 0.000 0.190 68 E C 0.907 177.212 176.600 -0.492 0.000 0.979 68 E CA 1.263 57.479 56.400 -0.307 0.000 0.807 68 E CB -0.156 29.329 29.700 -0.357 0.000 0.761 68 E HN 0.413 nan 8.360 nan 0.000 0.454 69 Y N -1.781 118.453 120.300 -0.110 0.000 2.423 69 Y HA 0.279 4.829 4.550 0.001 0.000 0.257 69 Y C 1.975 177.776 175.900 -0.164 0.000 1.087 69 Y CA 0.029 58.051 58.100 -0.130 0.000 1.258 69 Y CB 0.950 39.306 38.460 -0.174 0.000 1.237 69 Y HN 0.003 nan 8.280 nan 0.000 0.517 70 G N -0.129 108.638 108.800 -0.055 0.000 3.189 70 G HA2 0.097 4.058 3.960 0.001 0.000 0.225 70 G HA3 0.097 4.058 3.960 0.001 0.000 0.225 70 G C 1.261 176.107 174.900 -0.090 0.000 1.159 70 G CA 0.037 45.066 45.100 -0.119 0.000 0.763 70 G HN 0.219 nan 8.290 nan 0.000 0.549 71 L N 0.623 121.810 121.223 -0.060 0.000 2.005 71 L HA -0.021 4.320 4.340 0.001 0.000 0.207 71 L C 0.029 176.887 176.870 -0.021 0.000 1.072 71 L CA 1.180 56.002 54.840 -0.029 0.000 0.744 71 L CB -1.228 40.842 42.059 0.018 0.000 0.895 71 L HN 0.071 nan 8.230 nan 0.000 0.433 72 P HA -0.215 nan 4.420 nan 0.000 0.217 72 P C 1.389 178.675 177.300 -0.024 0.000 1.151 72 P CA 1.931 65.022 63.100 -0.014 0.000 0.849 72 P CB -0.037 31.656 31.700 -0.011 0.000 0.787 73 A N -0.136 122.657 122.820 -0.044 0.000 1.969 73 A HA -0.152 4.168 4.320 0.001 0.000 0.218 73 A C 2.334 179.898 177.584 -0.033 0.000 1.169 73 A CA 1.989 53.997 52.037 -0.048 0.000 0.635 73 A CB -1.492 17.453 19.000 -0.090 0.000 0.810 73 A HN 0.347 nan 8.150 nan 0.000 0.445 74 S N -0.081 115.597 115.700 -0.036 0.000 2.402 74 S HA -0.154 4.317 4.470 0.001 0.000 0.229 74 S C 1.898 176.489 174.600 -0.016 0.000 1.021 74 S CA 1.164 59.347 58.200 -0.028 0.000 0.974 74 S CB -0.387 62.792 63.200 -0.035 0.000 0.800 74 S HN 0.580 nan 8.310 nan 0.000 0.484 75 R N 0.871 121.364 120.500 -0.012 0.000 2.189 75 R HA 0.059 4.399 4.340 0.001 0.000 0.223 75 R C 1.876 178.172 176.300 -0.007 0.000 1.092 75 R CA 1.209 57.305 56.100 -0.007 0.000 0.989 75 R CB -0.286 30.012 30.300 -0.003 0.000 0.876 75 R HN 0.597 nan 8.270 nan 0.000 0.457 76 V N -0.500 119.409 119.914 -0.008 0.000 3.483 76 V HA 0.173 4.294 4.120 0.001 0.000 0.301 76 V C 0.593 176.682 176.094 -0.009 0.000 1.389 76 V CA -0.598 61.698 62.300 -0.007 0.000 1.101 76 V CB -0.666 31.155 31.823 -0.003 0.000 0.971 76 V HN 0.122 nan 8.190 nan 0.000 0.434 77 R N 1.676 122.170 120.500 -0.010 0.000 2.734 77 R HA 0.336 4.676 4.340 0.001 0.000 0.266 77 R C 0.506 176.793 176.300 -0.022 0.000 1.044 77 R CA 0.591 56.684 56.100 -0.011 0.000 1.128 77 R CB 0.322 30.618 30.300 -0.006 0.000 1.010 77 R HN 0.523 nan 8.270 nan 0.000 0.461 78 S N 0.145 115.822 115.700 -0.037 0.000 2.572 78 S HA -0.063 4.407 4.470 0.001 0.000 0.279 78 S C 1.015 175.596 174.600 -0.032 0.000 1.341 78 S CA -0.075 58.094 58.200 -0.051 0.000 1.043 78 S CB 1.387 64.531 63.200 -0.093 0.000 0.887 78 S HN 0.914 nan 8.310 nan 0.000 0.516 79 E N 0.799 120.982 120.200 -0.029 0.000 2.233 79 E HA -0.277 4.073 4.350 0.001 0.000 0.199 79 E C 1.473 178.066 176.600 -0.010 0.000 1.004 79 E CA 1.694 58.084 56.400 -0.016 0.000 0.819 79 E CB -0.068 29.623 29.700 -0.015 0.000 0.738 79 E HN 0.849 nan 8.360 nan 0.000 0.478 80 E N 0.070 120.260 120.200 -0.016 0.000 2.230 80 E HA 0.100 4.450 4.350 0.001 0.000 0.192 80 E C -0.240 176.364 176.600 0.007 0.000 0.987 80 E CA 0.609 57.007 56.400 -0.003 0.000 0.841 80 E CB 0.189 29.883 29.700 -0.010 0.000 0.783 80 E HN 0.306 nan 8.360 nan 0.000 0.481 81 A N 0.351 123.171 122.820 -0.000 0.000 2.366 81 A HA 0.600 4.920 4.320 0.001 0.000 0.272 81 A C 0.701 178.291 177.584 0.010 0.000 1.135 81 A CA 0.066 52.109 52.037 0.010 0.000 0.804 81 A CB 0.498 19.501 19.000 0.006 0.000 1.064 81 A HN 0.260 nan 8.150 nan 0.000 0.499 82 G N 0.100 108.909 108.800 0.016 0.000 2.616 82 G HA2 0.493 4.454 3.960 0.001 0.000 0.268 82 G HA3 0.493 4.454 3.960 0.001 0.000 0.268 82 G C -0.717 174.174 174.900 -0.015 0.000 1.213 82 G CA -0.315 44.786 45.100 0.002 0.000 0.926 82 G HN 0.937 nan 8.290 nan 0.000 0.523 83 L N -0.536 120.666 121.223 -0.036 0.000 2.385 83 L HA 0.716 5.056 4.340 0.001 0.000 0.273 83 L C -1.112 175.702 176.870 -0.094 0.000 0.990 83 L CA -0.640 54.168 54.840 -0.053 0.000 0.821 83 L CB 1.868 43.901 42.059 -0.044 0.000 1.279 83 L HN 0.340 nan 8.230 nan 0.000 0.412 84 L N 5.430 126.587 121.223 -0.110 0.000 2.346 84 L HA 0.616 4.956 4.340 0.001 0.000 0.276 84 L C -0.903 175.898 176.870 -0.115 0.000 1.006 84 L CA -0.268 54.482 54.840 -0.150 0.000 0.817 84 L CB 1.868 43.797 42.059 -0.217 0.000 1.272 84 L HN 0.462 nan 8.230 nan 0.000 0.421 85 L N 2.640 123.791 121.223 -0.120 0.000 2.333 85 L HA 0.727 5.067 4.340 0.001 0.000 0.280 85 L C 0.178 176.991 176.870 -0.094 0.000 1.004 85 L CA -0.846 53.907 54.840 -0.145 0.000 0.820 85 L CB 1.891 43.816 42.059 -0.224 0.000 1.247 85 L HN 0.755 nan 8.230 nan 0.000 0.416 86 A N 2.029 124.795 122.820 -0.091 0.000 2.477 86 A HA 0.074 4.394 4.320 0.001 0.000 0.246 86 A C -0.142 177.453 177.584 0.018 0.000 1.078 86 A CA 0.289 52.307 52.037 -0.030 0.000 0.770 86 A CB 0.130 19.091 19.000 -0.065 0.000 1.011 86 A HN 0.732 nan 8.150 nan 0.000 0.494 87 Y N 0.976 121.258 120.300 -0.029 0.000 2.444 87 Y HA 0.138 4.688 4.550 0.001 0.000 0.252 87 Y C 0.868 176.825 175.900 0.095 0.000 1.091 87 Y CA 0.303 58.454 58.100 0.085 0.000 1.276 87 Y CB 0.335 38.966 38.460 0.286 0.000 1.170 87 Y HN 0.759 nan 8.280 nan 0.000 0.517 88 E N 1.893 121.987 120.200 -0.178 0.000 2.319 88 E HA 0.144 4.494 4.350 0.001 0.000 0.268 88 E C -0.820 175.690 176.600 -0.151 0.000 1.050 88 E CA -0.459 55.693 56.400 -0.415 0.000 0.878 88 E CB 1.209 30.288 29.700 -1.037 0.000 1.066 88 E HN 0.170 nan 8.360 nan 0.000 0.406 89 K N 0.934 121.292 120.400 -0.070 0.000 2.355 89 K HA 0.072 4.392 4.320 0.001 0.000 0.270 89 K C 0.336 176.921 176.600 -0.024 0.000 1.003 89 K CA 0.024 56.303 56.287 -0.014 0.000 0.957 89 K CB 0.574 33.089 32.500 0.024 0.000 0.939 89 K HN 0.531 nan 8.250 nan 0.000 0.482 90 T N 1.134 115.692 114.554 0.006 0.000 2.913 90 T HA 0.377 4.728 4.350 0.001 0.000 0.297 90 T C 0.462 175.189 174.700 0.045 0.000 1.029 90 T CA 0.768 62.882 62.100 0.023 0.000 1.104 90 T CB 0.352 69.238 68.868 0.031 0.000 0.964 90 T HN 0.805 nan 8.240 nan 0.000 0.532 91 G N 2.326 111.183 108.800 0.096 0.000 2.698 91 G HA2 -0.054 3.906 3.960 0.001 0.000 0.233 91 G HA3 -0.054 3.906 3.960 0.001 0.000 0.233 91 G C -0.910 174.078 174.900 0.148 0.000 1.352 91 G CA 0.411 45.552 45.100 0.068 0.000 0.879 91 G HN 1.633 nan 8.290 nan 0.000 0.567 92 Y N -2.711 117.534 120.300 -0.092 0.000 2.689 92 Y HA 0.711 5.262 4.550 0.001 0.000 0.333 92 Y C -0.866 174.945 175.900 -0.148 0.000 1.208 92 Y CA -0.962 57.042 58.100 -0.160 0.000 1.055 92 Y CB 1.078 39.305 38.460 -0.388 0.000 1.304 92 Y HN 0.602 nan 8.280 nan 0.000 0.455 93 D N 1.030 121.448 120.400 0.030 0.000 2.316 93 D HA 0.430 5.070 4.640 0.001 0.000 0.245 93 D C 0.405 176.737 176.300 0.052 0.000 1.171 93 D CA 0.244 54.228 54.000 -0.027 0.000 0.856 93 D CB 1.772 42.570 40.800 -0.003 0.000 1.090 93 D HN 0.855 nan 8.370 nan 0.000 0.476 94 A N 2.862 125.650 122.820 -0.053 0.000 2.251 94 A HA -0.026 4.294 4.320 0.001 0.000 0.209 94 A C 1.880 179.474 177.584 0.016 0.000 1.187 94 A CA 1.004 53.061 52.037 0.033 0.000 0.823 94 A CB -0.331 18.629 19.000 -0.067 0.000 0.846 94 A HN 0.626 nan 8.150 nan 0.000 0.486 95 T N -1.869 112.683 114.554 -0.003 0.000 2.896 95 T HA 0.013 4.364 4.350 0.001 0.000 0.263 95 T C 1.103 175.808 174.700 0.009 0.000 1.050 95 T CA 1.350 63.449 62.100 -0.002 0.000 1.140 95 T CB -0.800 68.062 68.868 -0.010 0.000 0.877 95 T HN 0.488 nan 8.240 nan 0.000 0.457 96 T N 0.222 114.785 114.554 0.014 0.000 2.944 96 T HA 0.514 4.864 4.350 0.001 0.000 0.284 96 T C 1.071 175.784 174.700 0.022 0.000 1.010 96 T CA -0.087 62.024 62.100 0.018 0.000 1.025 96 T CB 1.578 70.456 68.868 0.016 0.000 1.079 96 T HN 0.251 nan 8.240 nan 0.000 0.516 97 T N -2.498 112.077 114.554 0.034 0.000 3.086 97 T HA 0.108 4.458 4.350 0.001 0.000 0.250 97 T C 1.819 176.583 174.700 0.107 0.000 1.074 97 T CA 0.325 62.467 62.100 0.070 0.000 0.988 97 T CB -0.471 68.449 68.868 0.087 0.000 0.988 97 T HN 0.667 nan 8.240 nan 0.000 0.530 98 S N 1.641 117.374 115.700 0.054 0.000 2.446 98 S HA 0.084 4.554 4.470 0.001 0.000 0.225 98 S C 1.064 175.695 174.600 0.051 0.000 1.016 98 S CA -0.382 57.863 58.200 0.076 0.000 0.943 98 S CB -0.633 62.596 63.200 0.049 0.000 0.786 98 S HN 0.554 nan 8.310 nan 0.000 0.508 99 R N 1.093 121.556 120.500 -0.061 0.000 3.158 99 R HA -0.112 4.229 4.340 0.001 0.000 0.244 99 R C -0.980 175.334 176.300 0.023 0.000 0.900 99 R CA 0.296 56.317 56.100 -0.131 0.000 0.618 99 R CB -2.091 27.875 30.300 -0.556 0.000 1.061 99 R HN 0.525 nan 8.270 nan 0.000 0.471 100 L N 2.394 123.634 121.223 0.030 0.000 2.416 100 L HA 0.231 4.571 4.340 0.001 0.000 0.272 100 L C -0.936 175.929 176.870 -0.008 0.000 1.161 100 L CA -1.677 53.173 54.840 0.018 0.000 0.845 100 L CB 0.203 42.253 42.059 -0.014 0.000 1.119 100 L HN 0.059 nan 8.230 nan 0.000 0.464 101 P HA 0.106 nan 4.420 nan 0.000 0.269 101 P C -1.210 175.929 177.300 -0.269 0.000 1.215 101 P CA -0.129 62.951 63.100 -0.034 0.000 0.780 101 P CB 1.097 32.839 31.700 0.070 0.000 0.898 102 D N 1.031 121.441 120.400 0.016 0.000 2.738 102 D HA 0.162 4.802 4.640 0.001 0.000 0.218 102 D C -0.816 175.620 176.300 0.228 0.000 1.345 102 D CA -0.274 53.756 54.000 0.051 0.000 0.943 102 D CB 0.752 41.564 40.800 0.020 0.000 1.514 102 D HN 0.234 nan 8.370 nan 0.000 0.585 103 C N 2.980 122.481 119.300 0.335 0.000 2.689 103 C HA 0.320 4.780 4.460 0.001 0.000 0.409 103 C C 0.952 176.028 174.990 0.142 0.000 1.293 103 C CA -0.649 58.448 59.018 0.133 0.000 2.136 103 C CB -0.312 27.325 27.740 -0.173 0.000 2.719 103 C HN 0.516 nan 8.230 nan 0.000 0.644 104 L N 2.969 124.302 121.223 0.183 0.000 2.525 104 L HA -0.006 4.335 4.340 0.001 0.000 0.278 104 L C 1.345 178.401 176.870 0.310 0.000 1.218 104 L CA 0.300 55.297 54.840 0.262 0.000 0.878 104 L CB 0.262 42.522 42.059 0.336 0.000 1.127 104 L HN 0.692 nan 8.230 nan 0.000 0.492 105 D N 1.584 122.120 120.400 0.226 0.000 2.178 105 D HA -0.098 4.542 4.640 0.001 0.000 0.202 105 D C 1.512 177.886 176.300 0.123 0.000 0.974 105 D CA 1.282 55.375 54.000 0.156 0.000 0.841 105 D CB 0.233 41.092 40.800 0.099 0.000 0.953 105 D HN 0.458 nan 8.370 nan 0.000 0.478 106 V N -3.197 116.782 119.914 0.107 0.000 3.177 106 V HA 0.353 4.473 4.120 0.001 0.000 0.342 106 V C -0.417 175.469 176.094 -0.347 0.000 1.379 106 V CA -0.753 61.477 62.300 -0.117 0.000 1.191 106 V CB -0.907 30.788 31.823 -0.212 0.000 1.167 106 V HN -0.083 nan 8.190 nan 0.000 0.471 107 W N 0.346 121.720 121.300 0.123 0.000 2.719 107 W HA 0.803 5.463 4.660 0.001 0.000 0.352 107 W C 0.287 176.929 176.519 0.206 0.000 1.085 107 W CA 0.120 57.548 57.345 0.138 0.000 1.187 107 W CB 2.115 31.685 29.460 0.184 0.000 1.417 107 W HN 0.234 nan 8.180 nan 0.000 0.557 108 S N -0.404 115.457 115.700 0.269 0.000 2.625 108 S HA 0.680 5.150 4.470 0.001 0.000 0.271 108 S C 0.203 174.664 174.600 -0.232 0.000 1.161 108 S CA -0.314 57.935 58.200 0.082 0.000 0.820 108 S CB 1.199 64.437 63.200 0.063 0.000 1.137 108 S HN 0.783 nan 8.310 nan 0.000 0.470 109 A N 1.239 123.869 122.820 -0.317 0.000 1.940 109 A HA -0.066 4.255 4.320 0.001 0.000 0.219 109 A C 2.027 179.530 177.584 -0.134 0.000 1.176 109 A CA 1.989 53.841 52.037 -0.310 0.000 0.631 109 A CB -0.973 17.902 19.000 -0.208 0.000 0.814 109 A HN 0.889 nan 8.150 nan 0.000 0.446 110 K N -0.402 119.952 120.400 -0.076 0.000 2.032 110 K HA -0.186 4.135 4.320 0.001 0.000 0.209 110 K C 2.297 178.892 176.600 -0.009 0.000 1.048 110 K CA 1.664 57.928 56.287 -0.038 0.000 0.927 110 K CB -0.190 32.290 32.500 -0.033 0.000 0.712 110 K HN 0.463 nan 8.250 nan 0.000 0.441 111 R N 0.315 120.823 120.500 0.013 0.000 2.096 111 R HA -0.066 4.275 4.340 0.001 0.000 0.235 111 R C 2.354 178.812 176.300 0.264 0.000 1.127 111 R CA 1.242 57.390 56.100 0.080 0.000 0.968 111 R CB -0.264 30.011 30.300 -0.043 0.000 0.861 111 R HN 0.243 nan 8.270 nan 0.000 0.440 112 I N 1.477 122.166 120.570 0.200 0.000 2.127 112 I HA -0.304 3.866 4.170 0.001 0.000 0.241 112 I C 2.379 178.513 176.117 0.028 0.000 1.075 112 I CA 1.509 62.847 61.300 0.064 0.000 1.334 112 I CB -0.900 37.014 38.000 -0.144 0.000 1.040 112 I HN 0.085 nan 8.210 nan 0.000 0.405 113 K N 1.760 122.159 120.400 -0.003 0.000 2.034 113 K HA -0.237 4.083 4.320 0.001 0.000 0.214 113 K C 1.943 178.554 176.600 0.019 0.000 1.051 113 K CA 1.955 58.240 56.287 -0.003 0.000 0.931 113 K CB -0.405 32.087 32.500 -0.014 0.000 0.715 113 K HN 0.314 nan 8.250 nan 0.000 0.446 114 E N -0.698 119.521 120.200 0.032 0.000 2.209 114 E HA -0.147 4.203 4.350 0.001 0.000 0.196 114 E C 1.692 178.324 176.600 0.054 0.000 0.993 114 E CA 0.982 57.401 56.400 0.032 0.000 0.819 114 E CB -0.177 29.533 29.700 0.018 0.000 0.745 114 E HN 0.510 nan 8.360 nan 0.000 0.477 115 A N -0.131 122.750 122.820 0.101 0.000 2.209 115 A HA 0.139 4.459 4.320 0.001 0.000 0.212 115 A C 1.774 179.386 177.584 0.047 0.000 1.158 115 A CA 1.085 53.190 52.037 0.113 0.000 0.742 115 A CB -0.200 18.923 19.000 0.204 0.000 0.790 115 A HN 0.372 nan 8.150 nan 0.000 0.472 116 G N -2.586 106.229 108.800 0.025 0.000 2.184 116 G HA2 0.172 4.132 3.960 0.001 0.000 0.206 116 G HA3 0.172 4.132 3.960 0.001 0.000 0.206 116 G C 0.413 175.307 174.900 -0.010 0.000 0.995 116 G CA 0.108 45.212 45.100 0.006 0.000 0.651 116 G HN 1.492 nan 8.290 nan 0.000 0.511 117 A N -0.042 122.766 122.820 -0.021 0.000 2.445 117 A HA 0.646 4.967 4.320 0.001 0.000 0.242 117 A C 0.940 178.502 177.584 -0.036 0.000 1.075 117 A CA 1.167 53.177 52.037 -0.044 0.000 0.777 117 A CB 0.342 19.301 19.000 -0.067 0.000 1.013 117 A HN 0.340 nan 8.150 nan 0.000 0.493 118 E N -0.264 119.907 120.200 -0.048 0.000 2.472 118 E HA 0.432 4.782 4.350 0.001 0.000 0.196 118 E C 0.145 176.715 176.600 -0.050 0.000 1.033 118 E CA 0.978 57.356 56.400 -0.037 0.000 0.886 118 E CB 0.631 30.312 29.700 -0.033 0.000 0.944 118 E HN 0.835 nan 8.360 nan 0.000 0.492 119 A N -0.422 122.347 122.820 -0.085 0.000 2.604 119 A HA 0.550 4.870 4.320 0.001 0.000 0.295 119 A C -1.391 176.162 177.584 -0.050 0.000 1.067 119 A CA -0.672 51.318 52.037 -0.078 0.000 0.683 119 A CB 1.412 20.230 19.000 -0.303 0.000 1.281 119 A HN -0.053 nan 8.150 nan 0.000 0.407 120 V N 2.321 122.275 119.914 0.067 0.000 2.370 120 V HA 0.507 4.628 4.120 0.001 0.000 0.279 120 V C 0.080 176.345 176.094 0.286 0.000 1.029 120 V CA -0.277 62.093 62.300 0.116 0.000 0.870 120 V CB 1.213 33.093 31.823 0.094 0.000 0.984 120 V HN 1.002 nan 8.190 nan 0.000 0.451 121 K N 5.027 125.561 120.400 0.225 0.000 2.182 121 K HA 0.691 5.012 4.320 0.001 0.000 0.262 121 K C -1.410 175.428 176.600 0.396 0.000 0.957 121 K CA -0.324 56.140 56.287 0.294 0.000 0.842 121 K CB 1.756 34.334 32.500 0.129 0.000 1.099 121 K HN 0.394 nan 8.250 nan 0.000 0.438 122 F N 3.823 123.941 119.950 0.280 0.000 2.557 122 F HA 0.401 4.929 4.527 0.001 0.000 0.316 122 F C -1.643 174.201 175.800 0.073 0.000 1.141 122 F CA -1.153 56.984 58.000 0.228 0.000 0.922 122 F CB 1.619 40.845 39.000 0.377 0.000 1.194 122 F HN 0.606 nan 8.300 nan 0.000 0.443 123 L N 7.648 128.632 121.223 -0.398 0.000 2.264 123 L HA 0.577 4.918 4.340 0.001 0.000 0.289 123 L C -1.637 175.065 176.870 -0.280 0.000 1.044 123 L CA -0.839 53.815 54.840 -0.310 0.000 0.807 123 L CB 1.028 42.864 42.059 -0.371 0.000 1.192 123 L HN 0.704 nan 8.230 nan 0.000 0.425 124 L N 5.508 126.661 121.223 -0.117 0.000 2.313 124 L HA 0.453 4.793 4.340 0.001 0.000 0.283 124 L C -1.273 175.529 176.870 -0.114 0.000 1.013 124 L CA -0.046 54.782 54.840 -0.019 0.000 0.816 124 L CB 1.341 43.383 42.059 -0.029 0.000 1.236 124 L HN 0.426 nan 8.230 nan 0.000 0.419 125 Y N 4.972 125.321 120.300 0.083 0.000 2.336 125 Y HA 0.386 4.937 4.550 0.001 0.000 0.335 125 Y C -0.780 175.351 175.900 0.385 0.000 1.046 125 Y CA 0.353 58.523 58.100 0.116 0.000 1.198 125 Y CB 0.842 39.181 38.460 -0.202 0.000 1.182 125 Y HN 0.535 nan 8.280 nan 0.000 0.502 126 Y N 2.514 123.069 120.300 0.426 0.000 2.442 126 Y HA 0.337 4.888 4.550 0.001 0.000 0.344 126 Y C -1.277 174.698 175.900 0.126 0.000 0.976 126 Y CA -1.519 56.760 58.100 0.299 0.000 1.040 126 Y CB 1.663 40.245 38.460 0.203 0.000 1.228 126 Y HN 0.549 nan 8.280 nan 0.000 0.451 127 D N 5.129 125.208 120.400 -0.535 0.000 2.440 127 D HA 0.117 4.757 4.640 0.001 0.000 0.252 127 D C 0.476 176.474 176.300 -0.505 0.000 1.180 127 D CA -0.302 53.368 54.000 -0.550 0.000 0.894 127 D CB 1.007 41.284 40.800 -0.872 0.000 1.111 127 D HN 0.600 nan 8.370 nan 0.000 0.544 128 I N 2.732 123.184 120.570 -0.198 0.000 2.399 128 I HA -0.176 3.995 4.170 0.001 0.000 0.254 128 I C 0.909 176.990 176.117 -0.060 0.000 1.146 128 I CA 1.643 62.919 61.300 -0.040 0.000 1.412 128 I CB 0.207 38.272 38.000 0.109 0.000 1.076 128 I HN 0.323 nan 8.210 nan 0.000 0.432 129 D N 0.322 120.672 120.400 -0.085 0.000 2.339 129 D HA 0.154 4.794 4.640 0.001 0.000 0.217 129 D C 1.204 177.440 176.300 -0.107 0.000 1.050 129 D CA 0.621 54.583 54.000 -0.063 0.000 0.856 129 D CB -0.087 40.684 40.800 -0.049 0.000 0.922 129 D HN 0.426 nan 8.370 nan 0.000 0.518 130 G N 0.553 109.244 108.800 -0.182 0.000 2.525 130 G HA2 0.016 3.977 3.960 0.001 0.000 0.276 130 G HA3 0.016 3.977 3.960 0.001 0.000 0.276 130 G C -0.328 174.510 174.900 -0.103 0.000 1.388 130 G CA -0.418 44.580 45.100 -0.170 0.000 1.050 130 G HN -0.022 nan 8.290 nan 0.000 0.520 131 D N -1.114 119.243 120.400 -0.071 0.000 2.487 131 D HA 0.056 4.696 4.640 0.001 0.000 0.243 131 D C 1.610 177.897 176.300 -0.022 0.000 1.154 131 D CA 0.317 54.298 54.000 -0.032 0.000 0.876 131 D CB 0.778 41.573 40.800 -0.010 0.000 1.161 131 D HN 0.371 nan 8.370 nan 0.000 0.478 132 Q N 1.963 121.760 119.800 -0.005 0.000 2.170 132 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 132 Q C 0.848 176.871 176.000 0.038 0.000 0.976 132 Q CA 1.147 56.959 55.803 0.015 0.000 0.858 132 Q CB 0.218 28.967 28.738 0.018 0.000 0.907 132 Q HN 0.594 nan 8.270 nan 0.000 0.433 133 D N -0.484 119.937 120.400 0.035 0.000 2.162 133 D HA -0.088 4.552 4.640 0.001 0.000 0.203 133 D C 1.876 178.214 176.300 0.063 0.000 0.967 133 D CA 0.589 54.618 54.000 0.048 0.000 0.840 133 D CB -0.050 40.773 40.800 0.038 0.000 0.972 133 D HN 0.009 nan 8.370 nan 0.000 0.482 134 V N 1.572 121.517 119.914 0.051 0.000 2.287 134 V HA -0.255 3.865 4.120 0.001 0.000 0.248 134 V C 1.989 178.144 176.094 0.103 0.000 1.053 134 V CA 1.585 63.923 62.300 0.063 0.000 1.027 134 V CB -0.400 31.447 31.823 0.041 0.000 0.646 134 V HN 0.184 nan 8.190 nan 0.000 0.447 135 N N -0.513 118.241 118.700 0.090 0.000 2.216 135 N HA -0.116 4.624 4.740 0.001 0.000 0.183 135 N C 1.865 177.526 175.510 0.251 0.000 1.017 135 N CA 0.873 54.033 53.050 0.184 0.000 0.861 135 N CB -0.289 38.260 38.487 0.104 0.000 0.986 135 N HN 0.440 nan 8.380 nan 0.000 0.428 136 E N 1.135 121.438 120.200 0.172 0.000 2.058 136 E HA -0.222 4.129 4.350 0.001 0.000 0.194 136 E C 1.860 178.575 176.600 0.191 0.000 0.997 136 E CA 0.829 57.330 56.400 0.168 0.000 0.801 136 E CB -0.224 29.545 29.700 0.115 0.000 0.746 136 E HN 0.515 nan 8.360 nan 0.000 0.450 137 Q N 0.843 120.743 119.800 0.167 0.000 2.096 137 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 137 Q C 2.002 178.141 176.000 0.232 0.000 0.982 137 Q CA 1.680 57.586 55.803 0.172 0.000 0.850 137 Q CB 0.081 28.892 28.738 0.122 0.000 0.901 137 Q HN 0.104 nan 8.270 nan 0.000 0.422 138 K N 0.147 120.705 120.400 0.263 0.000 2.026 138 K HA -0.136 4.184 4.320 0.001 0.000 0.208 138 K C 2.190 179.033 176.600 0.406 0.000 1.048 138 K CA 1.583 58.072 56.287 0.337 0.000 0.929 138 K CB -0.009 32.758 32.500 0.446 0.000 0.713 138 K HN 0.138 nan 8.250 nan 0.000 0.439 139 K N 0.487 121.144 120.400 0.428 0.000 2.032 139 K HA -0.148 4.172 4.320 0.001 0.000 0.209 139 K C 2.263 179.172 176.600 0.516 0.000 1.048 139 K CA 1.383 57.975 56.287 0.508 0.000 0.927 139 K CB -0.233 32.530 32.500 0.438 0.000 0.712 139 K HN 0.137 nan 8.250 nan 0.000 0.441 140 A N 0.700 123.725 122.820 0.341 0.000 1.940 140 A HA -0.220 4.100 4.320 0.001 0.000 0.219 140 A C 2.048 179.772 177.584 0.233 0.000 1.176 140 A CA 1.362 53.547 52.037 0.245 0.000 0.631 140 A CB -0.800 18.308 19.000 0.182 0.000 0.814 140 A HN 0.399 nan 8.150 nan 0.000 0.446 141 Y N 0.014 120.391 120.300 0.127 0.000 2.242 141 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 141 Y C 2.119 178.010 175.900 -0.015 0.000 1.137 141 Y CA 1.472 59.591 58.100 0.032 0.000 1.181 141 Y CB 0.061 38.533 38.460 0.019 0.000 0.989 141 Y HN 0.242 nan 8.280 nan 0.000 0.527 142 I N 0.360 121.070 120.570 0.233 0.000 2.252 142 I HA -0.240 3.931 4.170 0.001 0.000 0.245 142 I C 2.074 178.361 176.117 0.283 0.000 1.102 142 I CA 1.398 62.829 61.300 0.219 0.000 1.385 142 I CB -1.361 36.803 38.000 0.274 0.000 1.064 142 I HN 0.338 nan 8.210 nan 0.000 0.414 143 E N 0.635 121.052 120.200 0.361 0.000 2.097 143 E HA -0.235 4.116 4.350 0.001 0.000 0.196 143 E C 2.327 178.932 176.600 0.009 0.000 1.000 143 E CA 1.267 57.774 56.400 0.178 0.000 0.804 143 E CB -0.130 29.619 29.700 0.083 0.000 0.740 143 E HN 0.469 nan 8.360 nan 0.000 0.454 144 R N 0.372 120.828 120.500 -0.074 0.000 2.083 144 R HA -0.137 4.204 4.340 0.001 0.000 0.237 144 R C 2.450 178.615 176.300 -0.224 0.000 1.137 144 R CA 1.416 57.414 56.100 -0.170 0.000 0.951 144 R CB -0.432 29.700 30.300 -0.280 0.000 0.851 144 R HN 0.205 nan 8.270 nan 0.000 0.434 145 I N 0.145 120.515 120.570 -0.333 0.000 2.202 145 I HA -0.165 4.005 4.170 0.001 0.000 0.242 145 I C 2.629 178.405 176.117 -0.567 0.000 1.091 145 I CA 1.465 62.489 61.300 -0.460 0.000 1.368 145 I CB -0.789 36.815 38.000 -0.661 0.000 1.058 145 I HN 0.321 nan 8.210 nan 0.000 0.410 146 G N 0.214 108.770 108.800 -0.407 0.000 2.469 146 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 146 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 146 G C 1.761 176.610 174.900 -0.085 0.000 1.136 146 G CA 1.213 46.232 45.100 -0.135 0.000 0.759 146 G HN 0.385 nan 8.290 nan 0.000 0.562 147 S N 0.227 115.875 115.700 -0.086 0.000 2.371 147 S HA -0.031 4.439 4.470 0.001 0.000 0.224 147 S C 2.089 176.643 174.600 -0.076 0.000 1.029 147 S CA 1.082 59.245 58.200 -0.062 0.000 0.978 147 S CB -0.206 62.960 63.200 -0.056 0.000 0.833 147 S HN 0.540 nan 8.310 nan 0.000 0.466 148 E N 0.270 120.403 120.200 -0.111 0.000 2.070 148 E HA -0.198 4.153 4.350 0.001 0.000 0.197 148 E C 2.215 178.758 176.600 -0.096 0.000 1.004 148 E CA 1.458 57.800 56.400 -0.097 0.000 0.805 148 E CB -0.251 29.387 29.700 -0.104 0.000 0.744 148 E HN 0.477 nan 8.360 nan 0.000 0.451 149 C N 0.186 119.405 119.300 -0.136 0.000 2.440 149 C HA -0.057 4.403 4.460 0.001 0.000 0.278 149 C C 2.676 177.652 174.990 -0.025 0.000 1.295 149 C CA 0.355 59.319 59.018 -0.091 0.000 1.738 149 C CB -0.875 26.794 27.740 -0.119 0.000 1.987 149 C HN 0.408 nan 8.230 nan 0.000 0.492 150 R N 1.281 121.771 120.500 -0.016 0.000 2.080 150 R HA -0.144 4.196 4.340 0.001 0.000 0.236 150 R C 2.230 178.526 176.300 -0.006 0.000 1.137 150 R CA 1.936 58.038 56.100 0.004 0.000 0.943 150 R CB -0.430 29.874 30.300 0.007 0.000 0.846 150 R HN 0.464 nan 8.270 nan 0.000 0.431 151 A N 0.746 123.555 122.820 -0.019 0.000 1.930 151 A HA -0.108 4.212 4.320 0.001 0.000 0.217 151 A C 1.685 179.258 177.584 -0.017 0.000 1.175 151 A CA 1.377 53.403 52.037 -0.018 0.000 0.627 151 A CB -0.205 18.780 19.000 -0.025 0.000 0.815 151 A HN 0.358 nan 8.150 nan 0.000 0.443 152 E N -0.653 119.532 120.200 -0.024 0.000 2.478 152 E HA 0.009 4.359 4.350 0.001 0.000 0.194 152 E C -0.303 176.291 176.600 -0.010 0.000 1.045 152 E CA 0.502 56.889 56.400 -0.021 0.000 0.868 152 E CB -0.151 29.527 29.700 -0.036 0.000 0.885 152 E HN 0.498 nan 8.360 nan 0.000 0.505 153 D N 0.415 120.814 120.400 -0.002 0.000 2.718 153 D HA -0.196 4.445 4.640 0.001 0.000 0.242 153 D C -0.773 175.537 176.300 0.017 0.000 1.123 153 D CA 0.375 54.382 54.000 0.011 0.000 0.690 153 D CB -1.296 39.510 40.800 0.010 0.000 1.059 153 D HN 0.308 nan 8.370 nan 0.000 0.429 154 I N -0.539 120.044 120.570 0.022 0.000 2.582 154 I HA 0.469 4.640 4.170 0.001 0.000 0.292 154 I C -2.417 173.748 176.117 0.079 0.000 1.066 154 I CA -2.460 58.859 61.300 0.033 0.000 1.053 154 I CB 2.133 40.138 38.000 0.007 0.000 1.241 154 I HN -0.255 nan 8.210 nan 0.000 0.421 155 P HA 0.007 nan 4.420 nan 0.000 0.265 155 P C -1.186 176.318 177.300 0.340 0.000 1.193 155 P CA 0.214 63.431 63.100 0.195 0.000 0.765 155 P CB 0.100 31.932 31.700 0.220 0.000 0.823 156 F N 5.150 125.188 119.950 0.147 0.000 2.361 156 F HA 0.358 4.886 4.527 0.001 0.000 0.364 156 F C -1.105 174.820 175.800 0.208 0.000 1.120 156 F CA -1.550 56.550 58.000 0.168 0.000 1.102 156 F CB -0.093 38.966 39.000 0.099 0.000 1.183 156 F HN 0.222 nan 8.300 nan 0.000 0.476 157 Y N 6.915 127.272 120.300 0.094 0.000 2.404 157 Y HA 0.391 4.942 4.550 0.001 0.000 0.344 157 Y C -0.470 175.287 175.900 -0.237 0.000 0.970 157 Y CA -0.941 57.093 58.100 -0.110 0.000 1.180 157 Y CB 1.161 39.622 38.460 0.001 0.000 1.138 157 Y HN 0.487 nan 8.280 nan 0.000 0.510 158 L N 4.776 125.754 121.223 -0.407 0.000 2.255 158 L HA 0.377 4.717 4.340 0.001 0.000 0.289 158 L C -0.084 176.688 176.870 -0.163 0.000 1.046 158 L CA -0.385 54.229 54.840 -0.377 0.000 0.816 158 L CB 0.758 42.424 42.059 -0.656 0.000 1.197 158 L HN 0.583 nan 8.230 nan 0.000 0.427 159 E N 5.616 125.785 120.200 -0.052 0.000 2.200 159 E HA 0.329 4.679 4.350 0.001 0.000 0.283 159 E C -1.109 175.424 176.600 -0.111 0.000 1.015 159 E CA -0.441 55.929 56.400 -0.051 0.000 0.819 159 E CB 0.775 30.460 29.700 -0.024 0.000 1.081 159 E HN 0.664 nan 8.360 nan 0.000 0.397 160 I N 5.337 125.849 120.570 -0.096 0.000 2.339 160 I HA 0.183 4.354 4.170 0.001 0.000 0.290 160 I C -0.843 175.257 176.117 -0.028 0.000 0.994 160 I CA -0.931 60.315 61.300 -0.091 0.000 1.191 160 I CB 1.097 39.050 38.000 -0.078 0.000 1.343 160 I HN 0.371 nan 8.210 nan 0.000 0.458 161 L N 6.743 127.929 121.223 -0.063 0.000 2.276 161 L HA 0.375 4.715 4.340 0.001 0.000 0.286 161 L C 0.603 177.622 176.870 0.248 0.000 1.024 161 L CA -0.225 54.632 54.840 0.029 0.000 0.826 161 L CB 1.365 43.325 42.059 -0.165 0.000 1.211 161 L HN 0.638 nan 8.230 nan 0.000 0.422 162 T N 1.285 116.019 114.554 0.299 0.000 2.882 162 T HA 0.647 4.997 4.350 0.001 0.000 0.287 162 T C -0.383 174.621 174.700 0.507 0.000 1.014 162 T CA -0.277 62.067 62.100 0.406 0.000 1.049 162 T CB 1.408 70.485 68.868 0.348 0.000 1.001 162 T HN 0.456 nan 8.240 nan 0.000 0.525 163 Y N -1.588 118.856 120.300 0.240 0.000 2.725 163 Y HA 0.694 5.244 4.550 0.001 0.000 0.333 163 Y C -1.898 174.116 175.900 0.189 0.000 1.242 163 Y CA -1.590 56.546 58.100 0.059 0.000 1.059 163 Y CB 0.973 39.343 38.460 -0.149 0.000 1.306 163 Y HN 0.744 nan 8.280 nan 0.000 0.454 164 D N 0.782 121.197 120.400 0.024 0.000 2.649 164 D HA 0.233 4.874 4.640 0.001 0.000 0.249 164 D C -0.105 176.162 176.300 -0.056 0.000 1.112 164 D CA -0.291 53.664 54.000 -0.075 0.000 0.850 164 D CB 2.270 43.157 40.800 0.146 0.000 1.399 164 D HN 0.880 nan 8.370 nan 0.000 0.503 165 E N 1.675 121.787 120.200 -0.146 0.000 2.160 165 E HA -0.184 4.166 4.350 0.001 0.000 0.195 165 E C 0.931 177.547 176.600 0.026 0.000 0.991 165 E CA 1.254 57.651 56.400 -0.005 0.000 0.810 165 E CB 0.358 30.031 29.700 -0.046 0.000 0.742 165 E HN 0.384 nan 8.360 nan 0.000 0.466 166 K N -0.152 120.254 120.400 0.009 0.000 2.367 166 K HA 0.199 4.519 4.320 0.001 0.000 0.194 166 K C 0.175 176.790 176.600 0.024 0.000 1.027 166 K CA 0.156 56.452 56.287 0.014 0.000 1.075 166 K CB 0.792 33.294 32.500 0.004 0.000 0.845 166 K HN 0.024 nan 8.250 nan 0.000 0.529 167 I N 0.807 121.399 120.570 0.037 0.000 2.390 167 I HA 0.214 4.384 4.170 0.001 0.000 0.283 167 I C 0.627 176.741 176.117 -0.005 0.000 1.016 167 I CA -0.475 60.844 61.300 0.032 0.000 1.151 167 I CB 1.812 39.862 38.000 0.083 0.000 1.293 167 I HN -0.043 nan 8.210 nan 0.000 0.458 168 A N 3.504 126.320 122.820 -0.007 0.000 2.067 168 A HA -0.021 4.299 4.320 0.001 0.000 0.217 168 A C 0.914 178.469 177.584 -0.049 0.000 1.156 168 A CA 0.735 52.759 52.037 -0.021 0.000 0.683 168 A CB -0.099 18.899 19.000 -0.002 0.000 0.808 168 A HN 0.643 nan 8.150 nan 0.000 0.455 169 D N -0.167 120.208 120.400 -0.043 0.000 2.365 169 D HA 0.143 4.783 4.640 0.001 0.000 0.237 169 D C 0.680 176.919 176.300 -0.102 0.000 1.190 169 D CA -0.189 53.787 54.000 -0.040 0.000 0.867 169 D CB 0.670 41.473 40.800 0.004 0.000 1.050 169 D HN 0.139 nan 8.370 nan 0.000 0.491 170 N N 2.930 121.539 118.700 -0.151 0.000 2.109 170 N HA -0.101 4.639 4.740 0.001 0.000 0.188 170 N C 1.450 176.923 175.510 -0.062 0.000 1.034 170 N CA 1.369 54.239 53.050 -0.299 0.000 0.846 170 N CB -0.005 38.350 38.487 -0.219 0.000 1.010 170 N HN 0.429 nan 8.380 nan 0.000 0.425 171 A N -0.399 122.451 122.820 0.049 0.000 2.209 171 A HA 0.125 4.445 4.320 0.001 0.000 0.212 171 A C 1.182 178.894 177.584 0.214 0.000 1.158 171 A CA 0.132 52.263 52.037 0.157 0.000 0.742 171 A CB -0.507 18.572 19.000 0.131 0.000 0.790 171 A HN 0.251 nan 8.150 nan 0.000 0.472 172 S N 0.715 116.505 115.700 0.150 0.000 2.558 172 S HA 0.157 4.628 4.470 0.001 0.000 0.291 172 S C -1.113 173.512 174.600 0.042 0.000 1.306 172 S CA -0.784 57.494 58.200 0.129 0.000 1.056 172 S CB 0.689 63.940 63.200 0.086 0.000 0.836 172 S HN 0.231 nan 8.310 nan 0.000 0.504 173 P HA -0.205 nan 4.420 nan 0.000 0.217 173 P C 1.363 178.468 177.300 -0.325 0.000 1.162 173 P CA 1.192 63.999 63.100 -0.489 0.000 0.901 173 P CB 0.071 31.653 31.700 -0.197 0.000 0.793 174 E N -2.022 118.107 120.200 -0.118 0.000 2.150 174 E HA -0.176 4.175 4.350 0.001 0.000 0.193 174 E C 1.876 178.468 176.600 -0.013 0.000 0.985 174 E CA 0.571 56.928 56.400 -0.071 0.000 0.814 174 E CB -0.390 29.298 29.700 -0.020 0.000 0.752 174 E HN 0.120 nan 8.360 nan 0.000 0.466 175 F N 1.127 121.025 119.950 -0.086 0.000 2.113 175 F HA -0.056 4.471 4.527 0.001 0.000 0.297 175 F C 2.179 177.951 175.800 -0.047 0.000 1.103 175 F CA 1.435 59.407 58.000 -0.045 0.000 1.248 175 F CB -0.515 38.479 39.000 -0.010 0.000 0.999 175 F HN 0.018 nan 8.300 nan 0.000 0.475 176 A N 0.224 123.014 122.820 -0.050 0.000 1.986 176 A HA -0.275 4.046 4.320 0.001 0.000 0.220 176 A C 2.193 179.737 177.584 -0.067 0.000 1.171 176 A CA 2.104 54.073 52.037 -0.113 0.000 0.640 176 A CB -0.767 18.088 19.000 -0.240 0.000 0.811 176 A HN 0.505 nan 8.150 nan 0.000 0.451 177 K N -1.514 118.808 120.400 -0.130 0.000 2.217 177 K HA 0.057 4.377 4.320 0.001 0.000 0.202 177 K C 1.118 177.709 176.600 -0.014 0.000 1.051 177 K CA 1.168 57.432 56.287 -0.037 0.000 0.952 177 K CB 0.008 32.422 32.500 -0.142 0.000 0.736 177 K HN 0.262 nan 8.250 nan 0.000 0.453 178 V N 0.699 120.513 119.914 -0.167 0.000 3.176 178 V HA 0.040 4.161 4.120 0.001 0.000 0.332 178 V C 1.320 177.213 176.094 -0.334 0.000 1.414 178 V CA 0.007 62.191 62.300 -0.192 0.000 1.133 178 V CB 0.337 32.058 31.823 -0.169 0.000 1.088 178 V HN 0.098 nan 8.190 nan 0.000 0.473 179 K N 1.419 121.544 120.400 -0.458 0.000 2.057 179 K HA -0.045 4.275 4.320 0.001 0.000 0.207 179 K C 2.011 178.449 176.600 -0.270 0.000 1.049 179 K CA 2.126 58.092 56.287 -0.535 0.000 0.931 179 K CB -0.353 31.896 32.500 -0.419 0.000 0.714 179 K HN 0.442 nan 8.250 nan 0.000 0.440 180 A N 0.751 123.444 122.820 -0.211 0.000 1.908 180 A HA -0.247 4.073 4.320 0.001 0.000 0.218 180 A C 2.306 179.825 177.584 -0.108 0.000 1.181 180 A CA 1.898 53.826 52.037 -0.182 0.000 0.627 180 A CB -1.081 17.794 19.000 -0.208 0.000 0.818 180 A HN 0.632 nan 8.150 nan 0.000 0.445 181 H N -0.063 118.917 119.070 -0.150 0.000 2.389 181 H HA -0.050 4.507 4.556 0.001 0.000 0.299 181 H C 1.595 176.874 175.328 -0.082 0.000 1.081 181 H CA 1.665 57.651 56.048 -0.104 0.000 1.345 181 H CB 0.055 29.762 29.762 -0.092 0.000 1.393 181 H HN 0.310 nan 8.280 nan 0.000 0.520 182 K N 0.403 120.793 120.400 -0.016 0.000 2.057 182 K HA -0.054 4.266 4.320 0.001 0.000 0.206 182 K C 2.388 178.983 176.600 -0.008 0.000 1.050 182 K CA 0.901 57.187 56.287 -0.001 0.000 0.935 182 K CB -0.522 31.979 32.500 0.000 0.000 0.715 182 K HN 0.179 nan 8.250 nan 0.000 0.439 183 V N 2.346 122.234 119.914 -0.044 0.000 2.323 183 V HA -0.204 3.917 4.120 0.001 0.000 0.244 183 V C 1.885 177.939 176.094 -0.067 0.000 1.041 183 V CA 1.689 63.973 62.300 -0.027 0.000 1.025 183 V CB -0.546 31.250 31.823 -0.046 0.000 0.656 183 V HN 0.262 nan 8.190 nan 0.000 0.451 184 N N -0.029 118.597 118.700 -0.123 0.000 2.135 184 N HA -0.106 4.634 4.740 0.001 0.000 0.186 184 N C 1.853 177.274 175.510 -0.148 0.000 1.027 184 N CA 1.045 54.009 53.050 -0.143 0.000 0.849 184 N CB -0.284 38.111 38.487 -0.154 0.000 1.002 184 N HN 0.421 nan 8.380 nan 0.000 0.425 185 E N 0.928 121.003 120.200 -0.208 0.000 2.150 185 E HA 0.016 4.367 4.350 0.001 0.000 0.193 185 E C 0.873 177.422 176.600 -0.085 0.000 0.985 185 E CA 0.231 56.514 56.400 -0.196 0.000 0.814 185 E CB -0.311 29.178 29.700 -0.352 0.000 0.752 185 E HN 0.300 nan 8.360 nan 0.000 0.466 189 V N 1.406 121.210 119.914 -0.184 0.000 2.261 189 V HA -0.165 3.955 4.120 0.001 0.000 0.246 189 V C 1.658 177.465 176.094 -0.479 0.000 1.047 189 V CA 1.991 64.062 62.300 -0.382 0.000 1.015 189 V CB -0.447 30.980 31.823 -0.660 0.000 0.642 189 V HN 0.169 nan 8.190 nan 0.000 0.446 190 F N -0.183 119.606 119.950 -0.268 0.000 2.773 190 F HA 0.101 4.628 4.527 0.001 0.000 0.304 190 F C 2.164 177.934 175.800 -0.049 0.000 1.129 190 F CA 0.300 58.102 58.000 -0.331 0.000 1.378 190 F CB -0.157 38.541 39.000 -0.503 0.000 1.095 190 F HN 0.002 nan 8.300 nan 0.000 0.565 191 S N -0.777 114.976 115.700 0.089 0.000 2.501 191 S HA 0.013 4.484 4.470 0.001 0.000 0.220 191 S C 0.808 175.479 174.600 0.119 0.000 0.997 191 S CA -0.033 58.216 58.200 0.081 0.000 0.919 191 S CB -0.124 63.088 63.200 0.019 0.000 0.778 191 S HN 0.195 nan 8.310 nan 0.000 0.523 192 K N 2.120 122.624 120.400 0.174 0.000 2.489 192 K HA -0.026 4.294 4.320 0.001 0.000 0.278 192 K C 1.181 177.846 176.600 0.108 0.000 1.000 192 K CA 0.007 56.371 56.287 0.128 0.000 1.012 192 K CB 0.382 32.953 32.500 0.118 0.000 0.903 192 K HN 0.246 nan 8.250 nan 0.000 0.485 193 E N 3.873 124.086 120.200 0.022 0.000 2.171 193 E HA -0.289 4.061 4.350 0.001 0.000 0.197 193 E C 1.596 178.175 176.600 -0.036 0.000 0.997 193 E CA 1.438 57.843 56.400 0.009 0.000 0.810 193 E CB 0.147 29.841 29.700 -0.009 0.000 0.738 193 E HN 0.558 nan 8.360 nan 0.000 0.467 194 R N -0.527 119.867 120.500 -0.178 0.000 2.241 194 R HA -0.108 4.232 4.340 0.001 0.000 0.224 194 R C 1.430 177.537 176.300 -0.322 0.000 1.101 194 R CA 1.336 57.249 56.100 -0.311 0.000 0.995 194 R CB -0.490 29.519 30.300 -0.486 0.000 0.870 194 R HN 0.188 nan 8.270 nan 0.000 0.463 195 F N 1.004 121.014 119.950 0.100 0.000 2.789 195 F HA 0.322 4.849 4.527 0.001 0.000 0.300 195 F C 1.642 177.590 175.800 0.247 0.000 1.132 195 F CA 0.461 58.574 58.000 0.189 0.000 1.404 195 F CB 0.423 39.587 39.000 0.274 0.000 1.114 195 F HN 0.277 nan 8.300 nan 0.000 0.584 196 G N 1.181 110.153 108.800 0.287 0.000 2.233 196 G HA2 -0.306 3.654 3.960 0.001 0.000 0.270 196 G HA3 -0.306 3.654 3.960 0.001 0.000 0.270 196 G C 0.175 175.298 174.900 0.372 0.000 1.011 196 G CA 0.245 45.508 45.100 0.272 0.000 0.762 196 G HN 0.172 nan 8.290 nan 0.000 0.511 197 V N 0.741 120.810 119.914 0.258 0.000 2.521 197 V HA 0.157 4.277 4.120 0.001 0.000 0.286 197 V C 1.253 177.328 176.094 -0.031 0.000 1.034 197 V CA 0.468 62.758 62.300 -0.016 0.000 1.045 197 V CB 1.293 33.012 31.823 -0.173 0.000 0.974 197 V HN 0.361 nan 8.190 nan 0.000 0.480 198 D N 2.900 123.251 120.400 -0.081 0.000 2.259 198 D HA 0.080 4.721 4.640 0.001 0.000 0.216 198 D C 0.117 176.246 176.300 -0.286 0.000 0.961 198 D CA 1.142 55.065 54.000 -0.129 0.000 0.878 198 D CB 0.956 41.709 40.800 -0.079 0.000 1.009 198 D HN 0.385 nan 8.370 nan 0.000 0.490 199 V N 1.812 121.444 119.914 -0.469 0.000 2.686 199 V HA 0.276 4.396 4.120 0.001 0.000 0.306 199 V C -0.385 175.450 176.094 -0.432 0.000 1.065 199 V CA -0.712 61.240 62.300 -0.581 0.000 0.894 199 V CB 2.607 33.697 31.823 -1.222 0.000 1.004 199 V HN -0.027 nan 8.190 nan 0.000 0.424 200 L N 4.362 125.451 121.223 -0.224 0.000 2.290 200 L HA 0.519 4.859 4.340 0.001 0.000 0.284 200 L C 0.240 177.086 176.870 -0.040 0.000 1.078 200 L CA -0.104 54.658 54.840 -0.129 0.000 0.815 200 L CB 0.948 42.969 42.059 -0.063 0.000 1.162 200 L HN 0.580 nan 8.230 nan 0.000 0.435 201 K N 4.563 124.953 120.400 -0.018 0.000 2.293 201 K HA 0.617 4.937 4.320 0.001 0.000 0.267 201 K C -1.069 175.581 176.600 0.083 0.000 1.010 201 K CA -0.537 55.793 56.287 0.072 0.000 0.875 201 K CB 1.240 33.804 32.500 0.108 0.000 1.106 201 K HN 0.473 nan 8.250 nan 0.000 0.450 202 V N 0.097 120.109 119.914 0.164 0.000 3.130 202 V HA 0.505 4.625 4.120 0.001 0.000 0.310 202 V C -0.569 175.688 176.094 0.271 0.000 1.158 202 V CA -1.211 61.196 62.300 0.178 0.000 1.029 202 V CB 1.639 33.558 31.823 0.160 0.000 1.057 202 V HN 0.764 nan 8.190 nan 0.000 0.436 203 E N 0.702 121.015 120.200 0.189 0.000 2.374 203 E HA 0.442 4.792 4.350 0.001 0.000 0.260 203 E C -0.520 176.157 176.600 0.127 0.000 1.101 203 E CA -0.539 55.954 56.400 0.156 0.000 0.907 203 E CB 1.563 31.328 29.700 0.108 0.000 1.014 203 E HN 0.599 nan 8.360 nan 0.000 0.427 204 V N 4.187 124.068 119.914 -0.055 0.000 2.673 204 V HA -0.006 4.115 4.120 0.001 0.000 0.303 204 V C -1.461 174.472 176.094 -0.268 0.000 1.046 204 V CA -0.692 61.423 62.300 -0.308 0.000 1.126 204 V CB 0.739 32.364 31.823 -0.329 0.000 0.934 204 V HN 0.709 nan 8.190 nan 0.000 0.487 205 P HA 0.136 nan 4.420 nan 0.000 0.269 205 P C -0.421 176.641 177.300 -0.398 0.000 1.461 205 P CA 0.588 63.462 63.100 -0.377 0.000 0.809 205 P CB 0.324 31.766 31.700 -0.429 0.000 1.503 206 V N -0.617 119.098 119.914 -0.332 0.000 2.971 206 V HA 0.243 4.364 4.120 0.001 0.000 0.281 206 V C -0.934 175.104 176.094 -0.093 0.000 1.470 206 V CA -0.898 61.258 62.300 -0.240 0.000 0.966 206 V CB 2.137 33.755 31.823 -0.342 0.000 1.156 206 V HN -0.035 nan 8.190 nan 0.000 0.441 210 F N 1.558 121.553 119.950 0.075 0.000 2.684 210 F HA 0.247 4.774 4.527 0.001 0.000 0.298 210 F C 0.137 176.008 175.800 0.118 0.000 1.120 210 F CA -0.282 57.764 58.000 0.077 0.000 1.332 210 F CB 1.158 40.197 39.000 0.065 0.000 0.986 210 F HN -0.302 nan 8.300 nan 0.000 0.524 211 V N 0.063 120.108 119.914 0.218 0.000 2.581 211 V HA 0.216 4.336 4.120 0.001 0.000 0.303 211 V C 0.288 176.505 176.094 0.204 0.000 1.041 211 V CA -1.360 61.057 62.300 0.195 0.000 0.907 211 V CB 1.710 33.555 31.823 0.037 0.000 0.994 211 V HN -0.009 nan 8.190 nan 0.000 0.442 212 E N 2.429 122.737 120.200 0.181 0.000 2.465 212 E HA 0.198 4.548 4.350 0.001 0.000 0.260 212 E C 1.256 177.919 176.600 0.104 0.000 0.980 212 E CA 1.196 57.673 56.400 0.128 0.000 0.927 212 E CB 0.643 30.413 29.700 0.116 0.000 0.934 212 E HN 1.098 nan 8.360 nan 0.000 0.459 213 G N 3.142 111.919 108.800 -0.038 0.000 2.284 213 G HA2 -0.331 3.629 3.960 0.001 0.000 0.247 213 G HA3 -0.331 3.629 3.960 0.001 0.000 0.247 213 G C 0.626 175.251 174.900 -0.458 0.000 1.012 213 G CA 0.304 45.239 45.100 -0.276 0.000 0.618 213 G HN 0.487 nan 8.290 nan 0.000 0.521 214 F N 1.663 121.577 119.950 -0.060 0.000 2.727 214 F HA 0.694 5.221 4.527 0.001 0.000 0.302 214 F C 1.768 177.526 175.800 -0.072 0.000 1.107 214 F CA 0.054 58.014 58.000 -0.067 0.000 1.277 214 F CB 0.366 39.312 39.000 -0.090 0.000 1.079 214 F HN 0.387 nan 8.300 nan 0.000 0.594 215 A N 0.774 123.643 122.820 0.081 0.000 2.454 215 A HA 0.157 4.478 4.320 0.001 0.000 0.260 215 A C 0.856 178.407 177.584 -0.056 0.000 1.106 215 A CA -0.135 51.889 52.037 -0.022 0.000 0.780 215 A CB 0.061 19.040 19.000 -0.034 0.000 1.044 215 A HN 0.218 nan 8.150 nan 0.000 0.498 216 D N 2.244 122.591 120.400 -0.089 0.000 2.262 216 D HA 0.068 4.708 4.640 0.001 0.000 0.212 216 D C 1.469 177.714 176.300 -0.092 0.000 0.964 216 D CA 1.626 55.579 54.000 -0.078 0.000 0.875 216 D CB 0.288 41.046 40.800 -0.070 0.000 0.996 216 D HN 0.642 nan 8.370 nan 0.000 0.497 217 G N 0.090 108.802 108.800 -0.146 0.000 3.392 217 G HA2 0.073 4.034 3.960 0.001 0.000 0.188 217 G HA3 0.073 4.034 3.960 0.001 0.000 0.188 217 G C 0.012 174.836 174.900 -0.127 0.000 1.485 217 G CA -0.214 44.807 45.100 -0.133 0.000 0.943 217 G HN -0.103 nan 8.290 nan 0.000 0.627 218 E N 0.094 120.218 120.200 -0.127 0.000 2.373 218 E HA 0.328 4.679 4.350 0.001 0.000 0.267 218 E C -0.797 175.796 176.600 -0.012 0.000 1.032 218 E CA -0.087 56.298 56.400 -0.025 0.000 0.889 218 E CB 1.271 31.023 29.700 0.085 0.000 0.984 218 E HN 0.041 nan 8.360 nan 0.000 0.425 219 V N 6.283 126.234 119.914 0.061 0.000 2.384 219 V HA 0.153 4.274 4.120 0.001 0.000 0.287 219 V C 0.867 177.022 176.094 0.101 0.000 1.020 219 V CA -0.594 61.767 62.300 0.102 0.000 0.850 219 V CB 1.425 33.283 31.823 0.058 0.000 0.987 219 V HN 0.673 nan 8.190 nan 0.000 0.436 220 L N 3.545 124.832 121.223 0.106 0.000 2.575 220 L HA 0.517 4.857 4.340 0.001 0.000 0.228 220 L C -0.190 176.391 176.870 -0.482 0.000 1.075 220 L CA 1.076 55.768 54.840 -0.246 0.000 0.867 220 L CB 0.258 42.031 42.059 -0.476 0.000 1.097 220 L HN 0.503 nan 8.230 nan 0.000 0.485 221 F N -0.004 120.010 119.950 0.107 0.000 2.540 221 F HA 0.293 4.820 4.527 0.001 0.000 0.317 221 F C 0.959 176.809 175.800 0.083 0.000 1.104 221 F CA -0.907 57.138 58.000 0.075 0.000 0.913 221 F CB 1.778 40.813 39.000 0.057 0.000 1.170 221 F HN -0.151 nan 8.300 nan 0.000 0.450 222 T N -1.252 113.476 114.554 0.290 0.000 2.729 222 T HA 0.233 4.583 4.350 0.001 0.000 0.298 222 T C 1.102 175.936 174.700 0.222 0.000 1.013 222 T CA -0.648 61.576 62.100 0.207 0.000 0.957 222 T CB 0.898 69.864 68.868 0.164 0.000 1.130 222 T HN 0.614 nan 8.240 nan 0.000 0.526 223 K N -0.063 120.470 120.400 0.221 0.000 2.148 223 K HA -0.099 4.221 4.320 0.001 0.000 0.204 223 K C 2.285 179.098 176.600 0.355 0.000 1.050 223 K CA 1.378 57.858 56.287 0.323 0.000 0.942 223 K CB -0.210 32.500 32.500 0.351 0.000 0.724 223 K HN 0.734 nan 8.250 nan 0.000 0.446 224 E N 1.865 122.204 120.200 0.232 0.000 2.058 224 E HA -0.203 4.147 4.350 0.001 0.000 0.194 224 E C 1.739 178.441 176.600 0.170 0.000 0.997 224 E CA 1.687 58.194 56.400 0.178 0.000 0.801 224 E CB 0.054 29.833 29.700 0.131 0.000 0.746 224 E HN 0.202 nan 8.360 nan 0.000 0.450 225 E N 0.669 120.970 120.200 0.168 0.000 2.028 225 E HA -0.151 4.200 4.350 0.001 0.000 0.191 225 E C 2.231 178.839 176.600 0.012 0.000 0.988 225 E CA 1.193 57.645 56.400 0.088 0.000 0.799 225 E CB -0.895 28.903 29.700 0.163 0.000 0.755 225 E HN 0.380 nan 8.360 nan 0.000 0.447 226 A N 1.992 124.860 122.820 0.080 0.000 1.948 226 A HA -0.123 4.197 4.320 0.001 0.000 0.220 226 A C 2.471 180.339 177.584 0.473 0.000 1.177 226 A CA 2.397 54.512 52.037 0.130 0.000 0.636 226 A CB -0.681 18.368 19.000 0.083 0.000 0.815 226 A HN 0.303 nan 8.150 nan 0.000 0.449 227 A N -1.215 121.920 122.820 0.524 0.000 1.969 227 A HA -0.107 4.213 4.320 0.001 0.000 0.218 227 A C 2.103 179.822 177.584 0.226 0.000 1.169 227 A CA 1.927 54.173 52.037 0.349 0.000 0.635 227 A CB -0.381 18.677 19.000 0.097 0.000 0.810 227 A HN 0.560 nan 8.150 nan 0.000 0.445 228 Q N -0.001 119.883 119.800 0.140 0.000 2.123 228 Q HA 0.059 4.399 4.340 0.001 0.000 0.199 228 Q C 1.934 177.951 176.000 0.030 0.000 0.966 228 Q CA 1.887 57.731 55.803 0.068 0.000 0.845 228 Q CB -0.562 28.196 28.738 0.034 0.000 0.907 228 Q HN 0.520 nan 8.270 nan 0.000 0.439 229 A N -0.910 121.887 122.820 -0.038 0.000 2.067 229 A HA -0.060 4.261 4.320 0.001 0.000 0.219 229 A C 1.652 179.148 177.584 -0.147 0.000 1.158 229 A CA 0.899 52.842 52.037 -0.157 0.000 0.661 229 A CB -0.651 18.156 19.000 -0.323 0.000 0.801 229 A HN 0.448 nan 8.150 nan 0.000 0.452 230 F N 0.527 120.492 119.950 0.023 0.000 2.149 230 F HA -0.068 4.460 4.527 0.001 0.000 0.294 230 F C 2.625 178.473 175.800 0.081 0.000 1.095 230 F CA 1.642 59.688 58.000 0.076 0.000 1.276 230 F CB -0.175 38.880 39.000 0.092 0.000 1.023 230 F HN 0.271 nan 8.300 nan 0.000 0.480 231 R N -0.207 120.433 120.500 0.232 0.000 2.148 231 R HA -0.078 4.262 4.340 0.001 0.000 0.223 231 R C 1.112 177.459 176.300 0.079 0.000 1.088 231 R CA 1.676 57.861 56.100 0.142 0.000 0.985 231 R CB -0.831 29.526 30.300 0.095 0.000 0.880 231 R HN 0.175 nan 8.270 nan 0.000 0.451 232 D N 1.187 121.612 120.400 0.041 0.000 2.123 232 D HA -0.151 4.489 4.640 0.001 0.000 0.200 232 D C 1.995 178.273 176.300 -0.037 0.000 0.976 232 D CA 1.011 55.006 54.000 -0.008 0.000 0.831 232 D CB -0.120 40.659 40.800 -0.035 0.000 0.974 232 D HN 0.304 nan 8.370 nan 0.000 0.469 233 Q N 0.313 120.086 119.800 -0.044 0.000 2.096 233 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 233 Q C 1.841 177.758 176.000 -0.140 0.000 0.982 233 Q CA 1.506 57.248 55.803 -0.102 0.000 0.850 233 Q CB 0.037 28.731 28.738 -0.073 0.000 0.901 233 Q HN 0.099 nan 8.270 nan 0.000 0.422 234 E N 0.089 120.299 120.200 0.017 0.000 2.204 234 E HA -0.140 4.211 4.350 0.001 0.000 0.195 234 E C 1.334 177.945 176.600 0.019 0.000 0.990 234 E CA 1.457 57.905 56.400 0.079 0.000 0.821 234 E CB -0.229 29.599 29.700 0.213 0.000 0.750 234 E HN 0.419 nan 8.360 nan 0.000 0.477 235 A N -0.507 122.312 122.820 -0.002 0.000 2.169 235 A HA 0.103 4.424 4.320 0.001 0.000 0.212 235 A C 2.167 179.728 177.584 -0.038 0.000 1.153 235 A CA 0.836 52.868 52.037 -0.008 0.000 0.756 235 A CB -0.151 18.849 19.000 -0.001 0.000 0.813 235 A HN 0.228 nan 8.150 nan 0.000 0.471 236 S N -1.090 114.562 115.700 -0.080 0.000 2.414 236 S HA 0.040 4.510 4.470 0.001 0.000 0.227 236 S C 0.908 175.456 174.600 -0.087 0.000 1.022 236 S CA 1.200 59.343 58.200 -0.095 0.000 0.958 236 S CB 0.002 63.122 63.200 -0.134 0.000 0.797 236 S HN 0.583 nan 8.310 nan 0.000 0.493 237 T N 0.083 114.579 114.554 -0.098 0.000 2.909 237 T HA 0.335 4.685 4.350 0.001 0.000 0.299 237 T C -1.002 173.695 174.700 -0.005 0.000 1.073 237 T CA -0.643 61.419 62.100 -0.062 0.000 0.999 237 T CB 1.714 70.521 68.868 -0.101 0.000 1.098 237 T HN -0.125 nan 8.240 nan 0.000 0.477 238 D N 1.742 122.153 120.400 0.018 0.000 2.354 238 D HA 0.207 4.848 4.640 0.001 0.000 0.209 238 D C 0.303 176.642 176.300 0.065 0.000 1.015 238 D CA 0.067 54.094 54.000 0.045 0.000 0.867 238 D CB 0.186 41.007 40.800 0.035 0.000 0.933 238 D HN 0.165 nan 8.370 nan 0.000 0.520 239 L N 1.813 123.068 121.223 0.052 0.000 2.439 239 L HA 0.231 4.572 4.340 0.001 0.000 0.269 239 L C -1.904 175.035 176.870 0.115 0.000 1.179 239 L CA -2.242 52.628 54.840 0.049 0.000 0.828 239 L CB -0.276 41.784 42.059 0.002 0.000 1.106 239 L HN -0.108 nan 8.230 nan 0.000 0.467 240 P HA 0.064 nan 4.420 nan 0.000 0.262 240 P C -1.411 175.934 177.300 0.075 0.000 1.182 240 P CA 0.331 63.467 63.100 0.060 0.000 0.761 240 P CB -0.029 31.652 31.700 -0.032 0.000 0.795 241 Y N 2.739 122.997 120.300 -0.071 0.000 2.545 241 Y HA 0.796 5.347 4.550 0.001 0.000 0.348 241 Y C -0.466 175.375 175.900 -0.099 0.000 1.002 241 Y CA -1.870 56.169 58.100 -0.102 0.000 1.039 241 Y CB 1.251 39.658 38.460 -0.089 0.000 1.271 241 Y HN 0.340 nan 8.280 nan 0.000 0.467 242 I N -0.306 120.240 120.570 -0.041 0.000 2.934 242 I HA 0.599 4.769 4.170 0.001 0.000 0.306 242 I C -1.787 174.343 176.117 0.022 0.000 1.110 242 I CA -1.513 59.752 61.300 -0.058 0.000 1.019 242 I CB 2.650 40.704 38.000 0.090 0.000 1.227 242 I HN 0.725 nan 8.210 nan 0.000 0.434 243 Y N 3.572 123.997 120.300 0.208 0.000 2.323 243 Y HA 0.551 5.101 4.550 0.001 0.000 0.331 243 Y C 0.012 176.058 175.900 0.242 0.000 1.092 243 Y CA -1.219 57.009 58.100 0.214 0.000 1.150 243 Y CB 1.839 40.389 38.460 0.150 0.000 1.200 243 Y HN 0.460 nan 8.280 nan 0.000 0.472 244 L N 0.396 121.825 121.223 0.343 0.000 2.334 244 L HA 0.478 4.819 4.340 0.001 0.000 0.277 244 L C 0.751 177.607 176.870 -0.022 0.000 1.075 244 L CA -0.328 54.595 54.840 0.139 0.000 0.804 244 L CB 1.322 43.436 42.059 0.092 0.000 1.174 244 L HN 0.594 nan 8.230 nan 0.000 0.438 245 S N 1.289 116.750 115.700 -0.398 0.000 2.754 245 S HA 0.440 4.911 4.470 0.001 0.000 0.223 245 S C 1.208 175.555 174.600 -0.422 0.000 0.951 245 S CA -0.112 57.496 58.200 -0.986 0.000 0.954 245 S CB -0.745 61.580 63.200 -1.459 0.000 0.780 245 S HN 1.508 nan 8.310 nan 0.000 0.509 246 A N 1.594 124.311 122.820 -0.173 0.000 5.195 246 A HA -0.153 4.168 4.320 0.001 0.000 0.339 246 A C 1.521 179.043 177.584 -0.102 0.000 1.740 246 A CA 1.328 53.321 52.037 -0.073 0.000 0.704 246 A CB -1.878 17.113 19.000 -0.014 0.000 1.441 246 A HN 1.627 nan 8.150 nan 0.000 0.397 247 G N -1.614 107.134 108.800 -0.087 0.000 4.008 247 G HA2 0.560 4.520 3.960 0.001 0.000 0.278 247 G HA3 0.560 4.520 3.960 0.001 0.000 0.278 247 G C 0.358 175.200 174.900 -0.096 0.000 1.021 247 G CA 1.311 46.351 45.100 -0.099 0.000 0.833 247 G HN 2.015 nan 8.290 nan 0.000 0.454 248 V N 0.402 120.264 119.914 -0.086 0.000 3.051 248 V HA 0.652 4.772 4.120 0.001 0.000 0.306 248 V C 0.782 176.843 176.094 -0.054 0.000 1.083 248 V CA -0.352 61.926 62.300 -0.037 0.000 1.104 248 V CB 0.952 32.790 31.823 0.026 0.000 1.027 248 V HN 0.416 nan 8.190 nan 0.000 0.483 249 S N 2.391 118.085 115.700 -0.010 0.000 2.593 249 S HA 0.503 4.973 4.470 0.001 0.000 0.269 249 S C 1.355 175.975 174.600 0.033 0.000 1.334 249 S CA -0.080 58.115 58.200 -0.007 0.000 1.015 249 S CB 1.045 64.251 63.200 0.010 0.000 0.912 249 S HN 1.795 nan 8.310 nan 0.000 0.541 250 A N 1.886 124.719 122.820 0.022 0.000 1.892 250 A HA -0.167 4.154 4.320 0.001 0.000 0.218 250 A C 2.128 179.773 177.584 0.102 0.000 1.188 250 A CA 2.224 54.300 52.037 0.065 0.000 0.631 250 A CB -1.096 17.919 19.000 0.024 0.000 0.822 250 A HN 0.897 nan 8.150 nan 0.000 0.447 251 K N -0.184 120.255 120.400 0.064 0.000 2.009 251 K HA -0.078 4.243 4.320 0.001 0.000 0.210 251 K C 1.852 178.504 176.600 0.087 0.000 1.049 251 K CA 1.552 57.875 56.287 0.060 0.000 0.929 251 K CB -0.547 31.977 32.500 0.040 0.000 0.714 251 K HN 0.353 nan 8.250 nan 0.000 0.440 252 L N 0.263 121.546 121.223 0.100 0.000 2.141 252 L HA -0.099 4.241 4.340 0.001 0.000 0.209 252 L C 2.006 178.950 176.870 0.124 0.000 1.094 252 L CA 1.667 56.576 54.840 0.115 0.000 0.763 252 L CB -0.630 41.489 42.059 0.100 0.000 0.908 252 L HN 0.314 nan 8.230 nan 0.000 0.437 253 F N 0.881 120.823 119.950 -0.014 0.000 2.128 253 F HA -0.246 4.282 4.527 0.001 0.000 0.295 253 F C 2.602 178.392 175.800 -0.017 0.000 1.100 253 F CA 1.394 59.375 58.000 -0.030 0.000 1.260 253 F CB 0.066 39.050 39.000 -0.027 0.000 1.009 253 F HN 0.123 nan 8.300 nan 0.000 0.476 254 Q N 0.193 119.979 119.800 -0.023 0.000 2.096 254 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 254 Q C 1.724 177.669 176.000 -0.090 0.000 0.982 254 Q CA 1.957 57.704 55.803 -0.094 0.000 0.850 254 Q CB -0.285 28.457 28.738 0.007 0.000 0.901 254 Q HN 0.404 nan 8.270 nan 0.000 0.422 255 D N -0.433 119.960 120.400 -0.013 0.000 2.117 255 D HA -0.109 4.532 4.640 0.001 0.000 0.197 255 D C 1.879 178.168 176.300 -0.018 0.000 0.987 255 D CA 1.537 55.575 54.000 0.062 0.000 0.829 255 D CB -0.328 40.591 40.800 0.199 0.000 0.961 255 D HN 0.207 nan 8.370 nan 0.000 0.460 256 T N 1.242 115.704 114.554 -0.154 0.000 2.759 256 T HA -0.100 4.250 4.350 0.001 0.000 0.269 256 T C 2.206 176.729 174.700 -0.295 0.000 1.042 256 T CA 0.575 62.518 62.100 -0.261 0.000 1.140 256 T CB -0.283 68.430 68.868 -0.258 0.000 0.864 256 T HN 0.146 nan 8.240 nan 0.000 0.455 257 L N 0.808 121.799 121.223 -0.387 0.000 2.042 257 L HA -0.116 4.224 4.340 0.001 0.000 0.210 257 L C 2.697 179.502 176.870 -0.109 0.000 1.076 257 L CA 0.992 55.627 54.840 -0.343 0.000 0.749 257 L CB -0.884 40.986 42.059 -0.314 0.000 0.893 257 L HN 0.176 nan 8.230 nan 0.000 0.432 258 V N -0.371 119.512 119.914 -0.052 0.000 2.287 258 V HA -0.346 3.775 4.120 0.001 0.000 0.248 258 V C 2.253 178.330 176.094 -0.029 0.000 1.053 258 V CA 2.150 64.453 62.300 0.005 0.000 1.027 258 V CB -0.744 31.110 31.823 0.052 0.000 0.646 258 V HN 0.311 nan 8.190 nan 0.000 0.447 259 F N 1.204 121.044 119.950 -0.184 0.000 2.171 259 F HA -0.126 4.401 4.527 0.001 0.000 0.300 259 F C 2.311 177.805 175.800 -0.510 0.000 1.090 259 F CA 1.269 59.117 58.000 -0.254 0.000 1.293 259 F CB -0.475 38.364 39.000 -0.269 0.000 1.013 259 F HN 0.067 nan 8.300 nan 0.000 0.486 260 A N 0.406 122.846 122.820 -0.634 0.000 1.883 260 A HA -0.156 4.164 4.320 0.001 0.000 0.217 260 A C 2.438 179.815 177.584 -0.346 0.000 1.186 260 A CA 2.093 53.551 52.037 -0.966 0.000 0.624 260 A CB -1.618 17.020 19.000 -0.603 0.000 0.822 260 A HN 0.495 nan 8.150 nan 0.000 0.444 261 A N 0.752 123.523 122.820 -0.081 0.000 1.851 261 A HA -0.234 4.087 4.320 0.001 0.000 0.216 261 A C 2.023 179.533 177.584 -0.124 0.000 1.195 261 A CA 2.001 54.035 52.037 -0.005 0.000 0.622 261 A CB -0.880 18.140 19.000 0.033 0.000 0.831 261 A HN 0.795 nan 8.150 nan 0.000 0.444 262 E N -0.199 119.880 120.200 -0.202 0.000 2.267 262 E HA -0.148 4.202 4.350 0.001 0.000 0.197 262 E C 1.648 178.089 176.600 -0.265 0.000 0.998 262 E CA 1.564 57.833 56.400 -0.218 0.000 0.830 262 E CB -0.341 29.222 29.700 -0.229 0.000 0.751 262 E HN 0.472 nan 8.360 nan 0.000 0.491 263 S N -0.239 115.238 115.700 -0.372 0.000 2.501 263 S HA 0.214 4.684 4.470 0.001 0.000 0.220 263 S C 1.325 175.866 174.600 -0.098 0.000 0.997 263 S CA 0.480 58.503 58.200 -0.295 0.000 0.919 263 S CB 0.744 63.697 63.200 -0.411 0.000 0.778 263 S HN 0.665 nan 8.310 nan 0.000 0.523 264 G N 0.948 109.710 108.800 -0.063 0.000 2.148 264 G HA2 0.009 3.969 3.960 0.001 0.000 0.157 264 G HA3 0.009 3.969 3.960 0.001 0.000 0.157 264 G C -0.035 174.924 174.900 0.099 0.000 1.012 264 G CA -0.357 44.752 45.100 0.015 0.000 0.677 264 G HN 0.713 nan 8.290 nan 0.000 0.506 265 A N 0.661 123.571 122.820 0.150 0.000 2.362 265 A HA 0.655 4.975 4.320 0.001 0.000 0.276 265 A C 0.778 178.504 177.584 0.236 0.000 1.153 265 A CA -0.196 52.039 52.037 0.329 0.000 0.813 265 A CB 0.422 19.743 19.000 0.535 0.000 1.081 265 A HN 0.165 nan 8.150 nan 0.000 0.507 266 K N 3.818 124.327 120.400 0.181 0.000 3.127 266 K HA 0.162 4.483 4.320 0.001 0.000 0.236 266 K C -0.389 176.052 176.600 -0.264 0.000 1.271 266 K CA -0.125 56.138 56.287 -0.041 0.000 1.224 266 K CB -0.685 31.818 32.500 0.005 0.000 1.482 266 K HN 0.665 nan 8.250 nan 0.000 0.435 267 F N -0.591 119.088 119.950 -0.452 0.000 2.506 267 F HA 0.135 4.662 4.527 0.001 0.000 0.351 267 F C 0.313 175.836 175.800 -0.461 0.000 1.136 267 F CA -0.328 57.132 58.000 -0.901 0.000 1.298 267 F CB 0.278 38.730 39.000 -0.914 0.000 1.145 267 F HN 0.018 nan 8.300 nan 0.000 0.593 268 N N 1.085 119.556 118.700 -0.382 0.000 2.234 268 N HA 0.516 5.256 4.740 0.001 0.000 0.227 268 N C 0.099 175.595 175.510 -0.024 0.000 1.151 268 N CA 0.059 52.991 53.050 -0.197 0.000 0.865 268 N CB 1.173 39.640 38.487 -0.033 0.000 1.066 268 N HN 1.104 nan 8.380 nan 0.000 0.515 269 G N -0.403 108.456 108.800 0.099 0.000 2.320 269 G HA2 0.242 4.202 3.960 0.001 0.000 0.274 269 G HA3 0.242 4.202 3.960 0.001 0.000 0.274 269 G C -1.865 173.230 174.900 0.325 0.000 1.324 269 G CA -0.332 44.903 45.100 0.225 0.000 0.957 269 G HN 0.410 nan 8.290 nan 0.000 0.481 270 V N -2.640 117.449 119.914 0.291 0.000 3.114 270 V HA 0.880 5.000 4.120 0.001 0.000 0.308 270 V C -0.708 175.540 176.094 0.257 0.000 1.168 270 V CA -1.106 61.389 62.300 0.326 0.000 1.015 270 V CB 1.976 34.071 31.823 0.453 0.000 1.050 270 V HN 1.078 nan 8.190 nan 0.000 0.433 271 L N 2.626 123.989 121.223 0.233 0.000 2.356 271 L HA 0.560 4.900 4.340 0.001 0.000 0.264 271 L C -0.462 176.474 176.870 0.111 0.000 1.029 271 L CA -0.224 54.718 54.840 0.170 0.000 0.897 271 L CB 0.992 43.142 42.059 0.153 0.000 1.256 271 L HN 0.993 nan 8.230 nan 0.000 0.444 272 C N 2.681 122.044 119.300 0.106 0.000 2.341 272 C HA 0.846 5.306 4.460 0.001 0.000 0.338 272 C C 1.122 176.118 174.990 0.010 0.000 1.257 272 C CA 0.059 59.069 59.018 -0.014 0.000 1.883 272 C CB 0.388 28.158 27.740 0.050 0.000 2.334 272 C HN 0.980 nan 8.230 nan 0.000 0.524 273 G N 3.656 112.390 108.800 -0.111 0.000 2.506 273 G HA2 0.180 4.141 3.960 0.001 0.000 0.188 273 G HA3 0.180 4.141 3.960 0.001 0.000 0.188 273 G C 1.261 175.655 174.900 -0.842 0.000 1.780 273 G CA -0.224 44.820 45.100 -0.094 0.000 0.727 273 G HN 0.665 nan 8.290 nan 0.000 0.784 274 R N 0.617 120.575 120.500 -0.903 0.000 2.119 274 R HA -0.144 4.197 4.340 0.001 0.000 0.246 274 R C 2.857 178.663 176.300 -0.823 0.000 1.146 274 R CA 1.569 56.927 56.100 -1.236 0.000 0.962 274 R CB -0.496 29.415 30.300 -0.648 0.000 0.863 274 R HN 0.355 nan 8.270 nan 0.000 0.442 275 A N 0.177 122.697 122.820 -0.499 0.000 1.948 275 A HA -0.214 4.107 4.320 0.001 0.000 0.220 275 A C 2.133 179.589 177.584 -0.214 0.000 1.177 275 A CA 2.246 54.114 52.037 -0.282 0.000 0.636 275 A CB -0.657 18.221 19.000 -0.204 0.000 0.815 275 A HN 0.356 nan 8.150 nan 0.000 0.449 276 T N -0.997 113.391 114.554 -0.277 0.000 2.781 276 T HA -0.061 4.290 4.350 0.001 0.000 0.252 276 T C 1.581 176.326 174.700 0.075 0.000 1.039 276 T CA 1.037 63.091 62.100 -0.077 0.000 1.147 276 T CB -0.311 68.564 68.868 0.012 0.000 0.865 276 T HN 0.927 nan 8.240 nan 0.000 0.423 277 W N 1.216 122.533 121.300 0.028 0.000 3.278 277 W HA 0.659 5.319 4.660 0.001 0.000 0.308 277 W C 1.786 178.242 176.519 -0.105 0.000 1.253 277 W CA 0.109 57.467 57.345 0.022 0.000 1.759 277 W CB -0.591 28.701 29.460 -0.280 0.000 1.093 277 W HN 0.209 nan 8.180 nan 0.000 0.648 278 A N 2.666 125.360 122.820 -0.211 0.000 1.892 278 A HA -0.124 4.197 4.320 0.001 0.000 0.218 278 A C 2.347 179.829 177.584 -0.172 0.000 1.188 278 A CA 2.685 54.600 52.037 -0.202 0.000 0.631 278 A CB -1.535 17.298 19.000 -0.279 0.000 0.822 278 A HN 0.376 nan 8.150 nan 0.000 0.447 279 G N -0.392 108.221 108.800 -0.312 0.000 2.470 279 G HA2 -0.128 3.833 3.960 0.001 0.000 0.220 279 G HA3 -0.128 3.833 3.960 0.001 0.000 0.220 279 G C 1.822 175.903 174.900 -1.366 0.000 1.121 279 G CA 1.581 46.272 45.100 -0.681 0.000 0.766 279 G HN 0.912 nan 8.290 nan 0.000 0.553 280 S N 0.093 114.908 115.700 -1.475 0.000 2.447 280 S HA -0.052 4.419 4.470 0.001 0.000 0.233 280 S C 2.217 176.611 174.600 -0.343 0.000 1.006 280 S CA 1.156 58.833 58.200 -0.872 0.000 0.957 280 S CB -0.200 62.818 63.200 -0.304 0.000 0.773 280 S HN 0.096 nan 8.310 nan 0.000 0.507 281 V N 2.220 122.002 119.914 -0.219 0.000 2.270 281 V HA -0.140 3.980 4.120 0.001 0.000 0.245 281 V C 2.793 178.806 176.094 -0.135 0.000 1.043 281 V CA 2.129 64.401 62.300 -0.046 0.000 1.014 281 V CB -0.764 31.109 31.823 0.083 0.000 0.645 281 V HN 0.535 nan 8.190 nan 0.000 0.447 282 K N -0.054 120.129 120.400 -0.361 0.000 2.032 282 K HA -0.181 4.140 4.320 0.001 0.000 0.209 282 K C 2.112 178.499 176.600 -0.356 0.000 1.048 282 K CA 1.823 57.718 56.287 -0.653 0.000 0.927 282 K CB -0.258 31.867 32.500 -0.626 0.000 0.712 282 K HN 0.316 nan 8.250 nan 0.000 0.441 283 V N 0.719 120.457 119.914 -0.293 0.000 2.295 283 V HA -0.274 3.846 4.120 0.001 0.000 0.246 283 V C 2.141 178.194 176.094 -0.069 0.000 1.049 283 V CA 2.060 64.255 62.300 -0.174 0.000 1.024 283 V CB -0.705 30.993 31.823 -0.209 0.000 0.648 283 V HN 0.393 nan 8.190 nan 0.000 0.447 284 Y N 0.505 120.718 120.300 -0.145 0.000 2.114 284 Y HA -0.289 4.261 4.550 0.001 0.000 0.282 284 Y C 2.191 178.056 175.900 -0.057 0.000 1.165 284 Y CA 2.066 60.123 58.100 -0.073 0.000 1.148 284 Y CB -0.295 38.131 38.460 -0.058 0.000 0.972 284 Y HN 0.199 nan 8.280 nan 0.000 0.504 285 I N 0.136 120.638 120.570 -0.113 0.000 2.233 285 I HA -0.244 3.927 4.170 0.001 0.000 0.243 285 I C 2.263 178.289 176.117 -0.151 0.000 1.093 285 I CA 1.790 62.997 61.300 -0.155 0.000 1.380 285 I CB -0.340 37.675 38.000 0.024 0.000 1.067 285 I HN 0.248 nan 8.210 nan 0.000 0.413 286 E N 0.081 120.209 120.200 -0.119 0.000 2.216 286 E HA -0.118 4.232 4.350 0.001 0.000 0.192 286 E C 1.254 177.803 176.600 -0.085 0.000 0.988 286 E CA 0.824 57.173 56.400 -0.085 0.000 0.834 286 E CB 0.153 29.806 29.700 -0.078 0.000 0.772 286 E HN 0.533 nan 8.360 nan 0.000 0.479 287 E N -0.426 119.713 120.200 -0.102 0.000 2.641 287 E HA 0.204 4.555 4.350 0.001 0.000 0.224 287 E C 0.268 176.818 176.600 -0.082 0.000 0.951 287 E CA 0.118 56.477 56.400 -0.068 0.000 1.102 287 E CB 1.650 31.332 29.700 -0.031 0.000 1.091 287 E HN 0.175 nan 8.360 nan 0.000 0.507 288 G N 2.519 111.218 108.800 -0.169 0.000 2.746 288 G HA2 -0.191 3.770 3.960 0.001 0.000 0.685 288 G HA3 -0.191 3.770 3.960 0.001 0.000 0.685 288 G C -2.230 172.616 174.900 -0.089 0.000 1.350 288 G CA -0.444 44.537 45.100 -0.198 0.000 0.837 288 G HN -0.115 nan 8.290 nan 0.000 0.564 289 P HA -0.116 nan 4.420 nan 0.000 0.218 289 P C 1.547 178.938 177.300 0.152 0.000 1.149 289 P CA 1.794 65.019 63.100 0.208 0.000 0.817 289 P CB 0.160 31.989 31.700 0.216 0.000 0.785 290 Q N 0.820 120.674 119.800 0.089 0.000 2.046 290 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 290 Q C 2.242 178.301 176.000 0.098 0.000 0.975 290 Q CA 2.083 57.936 55.803 0.083 0.000 0.836 290 Q CB -1.357 27.413 28.738 0.054 0.000 0.896 290 Q HN 0.136 nan 8.270 nan 0.000 0.428 291 A N 0.084 122.956 122.820 0.086 0.000 1.972 291 A HA 0.010 4.331 4.320 0.001 0.000 0.219 291 A C 2.217 179.898 177.584 0.162 0.000 1.169 291 A CA 1.658 53.757 52.037 0.103 0.000 0.635 291 A CB -0.955 18.084 19.000 0.065 0.000 0.810 291 A HN 0.495 nan 8.150 nan 0.000 0.446 292 A N -0.164 122.757 122.820 0.169 0.000 1.898 292 A HA -0.122 4.198 4.320 0.001 0.000 0.216 292 A C 2.234 179.976 177.584 0.263 0.000 1.181 292 A CA 1.552 53.720 52.037 0.218 0.000 0.620 292 A CB -0.494 18.662 19.000 0.259 0.000 0.819 292 A HN 0.539 nan 8.150 nan 0.000 0.442 293 R N -0.321 120.302 120.500 0.205 0.000 2.105 293 R HA -0.216 4.125 4.340 0.001 0.000 0.239 293 R C 2.074 178.483 176.300 0.181 0.000 1.135 293 R CA 1.974 58.182 56.100 0.179 0.000 0.967 293 R CB -0.209 30.169 30.300 0.130 0.000 0.861 293 R HN 0.530 nan 8.270 nan 0.000 0.442 294 E N -0.360 119.943 120.200 0.171 0.000 2.106 294 E HA -0.203 4.148 4.350 0.001 0.000 0.192 294 E C 1.547 178.257 176.600 0.183 0.000 0.984 294 E CA 1.455 57.942 56.400 0.145 0.000 0.806 294 E CB -0.455 29.314 29.700 0.116 0.000 0.750 294 E HN 0.497 nan 8.360 nan 0.000 0.458 295 W N 0.477 121.818 121.300 0.068 0.000 2.358 295 W HA -0.130 4.530 4.660 0.001 0.000 0.303 295 W C 1.608 178.180 176.519 0.089 0.000 1.208 295 W CA 1.607 58.994 57.345 0.070 0.000 1.274 295 W CB -0.165 29.336 29.460 0.067 0.000 1.138 295 W HN 0.102 nan 8.180 nan 0.000 0.515 296 L N 0.248 121.749 121.223 0.462 0.000 2.131 296 L HA -0.162 4.178 4.340 0.001 0.000 0.210 296 L C 2.463 179.421 176.870 0.146 0.000 1.092 296 L CA 1.342 56.381 54.840 0.332 0.000 0.759 296 L CB -0.703 41.569 42.059 0.355 0.000 0.903 296 L HN -0.122 nan 8.230 nan 0.000 0.435 297 R N -0.843 119.724 120.500 0.112 0.000 2.235 297 R HA -0.084 4.256 4.340 0.001 0.000 0.213 297 R C 2.087 178.394 176.300 0.012 0.000 1.059 297 R CA 1.602 57.736 56.100 0.057 0.000 0.997 297 R CB -0.067 30.256 30.300 0.038 0.000 0.884 297 R HN 0.560 nan 8.270 nan 0.000 0.462 298 T N -3.418 111.110 114.554 -0.043 0.000 3.311 298 T HA 0.081 4.431 4.350 0.001 0.000 0.239 298 T C 1.644 176.229 174.700 -0.191 0.000 0.976 298 T CA 0.052 62.112 62.100 -0.066 0.000 1.283 298 T CB -0.276 68.537 68.868 -0.091 0.000 1.113 298 T HN -0.031 nan 8.240 nan 0.000 0.392 299 E N 1.641 121.534 120.200 -0.512 0.000 2.072 299 E HA 0.160 4.510 4.350 0.001 0.000 0.190 299 E C 2.327 178.477 176.600 -0.750 0.000 0.982 299 E CA 1.499 57.448 56.400 -0.753 0.000 0.803 299 E CB -0.988 27.925 29.700 -1.312 0.000 0.755 299 E HN 0.579 nan 8.360 nan 0.000 0.453 300 G N 0.134 108.420 108.800 -0.856 0.000 2.446 300 G HA2 -0.309 3.651 3.960 0.001 0.000 0.217 300 G HA3 -0.309 3.651 3.960 0.001 0.000 0.217 300 G C 1.554 176.408 174.900 -0.077 0.000 1.168 300 G CA 0.796 45.715 45.100 -0.301 0.000 0.771 300 G HN 0.416 nan 8.290 nan 0.000 0.551 301 F N 1.824 121.649 119.950 -0.209 0.000 2.134 301 F HA -0.079 4.449 4.527 0.001 0.000 0.299 301 F C 2.662 178.308 175.800 -0.256 0.000 1.097 301 F CA 2.001 59.846 58.000 -0.257 0.000 1.264 301 F CB 0.015 38.826 39.000 -0.316 0.000 1.001 301 F HN 0.158 nan 8.300 nan 0.000 0.479 302 K N 1.058 121.205 120.400 -0.422 0.000 2.044 302 K HA -0.258 4.063 4.320 0.001 0.000 0.210 302 K C 1.532 177.927 176.600 -0.342 0.000 1.049 302 K CA 2.472 58.493 56.287 -0.443 0.000 0.927 302 K CB -0.845 31.490 32.500 -0.274 0.000 0.713 302 K HN 0.499 nan 8.250 nan 0.000 0.443 303 N N -0.227 118.330 118.700 -0.238 0.000 2.120 303 N HA -0.124 4.616 4.740 0.001 0.000 0.188 303 N C 1.900 177.343 175.510 -0.111 0.000 1.024 303 N CA 1.403 54.372 53.050 -0.135 0.000 0.852 303 N CB -0.160 38.285 38.487 -0.071 0.000 1.003 303 N HN 0.204 nan 8.380 nan 0.000 0.424 304 I N 0.383 120.879 120.570 -0.123 0.000 2.406 304 I HA -0.180 3.990 4.170 0.001 0.000 0.249 304 I C 1.680 177.717 176.117 -0.134 0.000 1.122 304 I CA 1.086 62.355 61.300 -0.051 0.000 1.431 304 I CB 0.064 38.109 38.000 0.074 0.000 1.087 304 I HN 0.049 nan 8.210 nan 0.000 0.424 305 D N 0.834 121.008 120.400 -0.377 0.000 2.084 305 D HA -0.263 4.378 4.640 0.001 0.000 0.194 305 D C 2.052 178.210 176.300 -0.236 0.000 0.990 305 D CA 1.453 55.195 54.000 -0.430 0.000 0.826 305 D CB -0.017 40.235 40.800 -0.913 0.000 0.971 305 D HN 0.314 nan 8.370 nan 0.000 0.453 306 E N -0.666 119.395 120.200 -0.232 0.000 2.068 306 E HA -0.254 4.096 4.350 0.001 0.000 0.207 306 E C 2.137 178.703 176.600 -0.057 0.000 1.032 306 E CA 1.254 57.578 56.400 -0.128 0.000 0.839 306 E CB -0.284 29.347 29.700 -0.115 0.000 0.758 306 E HN 0.214 nan 8.360 nan 0.000 0.457 307 L N 1.624 122.832 121.223 -0.025 0.000 2.042 307 L HA -0.198 4.142 4.340 0.001 0.000 0.210 307 L C 1.752 178.650 176.870 0.047 0.000 1.076 307 L CA 1.803 56.668 54.840 0.041 0.000 0.749 307 L CB -0.655 41.466 42.059 0.103 0.000 0.893 307 L HN 0.114 nan 8.230 nan 0.000 0.432 308 N N 0.240 118.959 118.700 0.032 0.000 2.104 308 N HA -0.207 4.534 4.740 0.001 0.000 0.190 308 N C 1.794 177.320 175.510 0.027 0.000 1.024 308 N CA 1.667 54.745 53.050 0.047 0.000 0.853 308 N CB -0.219 38.298 38.487 0.050 0.000 1.008 308 N HN 0.463 nan 8.380 nan 0.000 0.424 309 K N 0.279 120.678 120.400 -0.002 0.000 2.147 309 K HA -0.002 4.319 4.320 0.001 0.000 0.205 309 K C 1.975 178.577 176.600 0.002 0.000 1.049 309 K CA 0.572 56.855 56.287 -0.007 0.000 0.936 309 K CB -0.004 32.478 32.500 -0.028 0.000 0.722 309 K HN -0.038 nan 8.250 nan 0.000 0.446 310 V N 1.602 121.521 119.914 0.008 0.000 2.358 310 V HA -0.219 3.901 4.120 0.001 0.000 0.246 310 V C 2.146 178.264 176.094 0.040 0.000 1.047 310 V CA 1.479 63.790 62.300 0.018 0.000 1.035 310 V CB -0.373 31.457 31.823 0.011 0.000 0.658 310 V HN 0.267 nan 8.190 nan 0.000 0.452 311 L N -0.086 121.172 121.223 0.058 0.000 2.042 311 L HA -0.215 4.125 4.340 0.001 0.000 0.210 311 L C 2.365 179.247 176.870 0.021 0.000 1.076 311 L CA 1.657 56.543 54.840 0.076 0.000 0.749 311 L CB -0.718 41.402 42.059 0.101 0.000 0.893 311 L HN 0.345 nan 8.230 nan 0.000 0.432 312 D N -0.263 120.144 120.400 0.012 0.000 2.221 312 D HA -0.214 4.427 4.640 0.001 0.000 0.204 312 D C 2.017 178.301 176.300 -0.027 0.000 0.982 312 D CA 1.212 55.206 54.000 -0.010 0.000 0.857 312 D CB -0.026 40.773 40.800 -0.002 0.000 0.934 312 D HN 0.268 nan 8.370 nan 0.000 0.475 313 K N -0.725 119.665 120.400 -0.017 0.000 2.361 313 K HA 0.029 4.350 4.320 0.001 0.000 0.194 313 K C 1.518 178.098 176.600 -0.033 0.000 1.032 313 K CA 0.440 56.712 56.287 -0.024 0.000 1.048 313 K CB 0.526 33.020 32.500 -0.011 0.000 0.842 313 K HN -0.057 nan 8.250 nan 0.000 0.526 314 T N -0.975 113.561 114.554 -0.031 0.000 3.019 314 T HA 0.347 4.698 4.350 0.001 0.000 0.247 314 T C 0.197 174.730 174.700 -0.278 0.000 0.992 314 T CA 0.093 62.182 62.100 -0.019 0.000 1.036 314 T CB 0.237 69.208 68.868 0.172 0.000 1.063 314 T HN 0.174 nan 8.240 nan 0.000 0.476 315 A N 1.211 123.798 122.820 -0.389 0.000 2.332 315 A HA 0.683 5.004 4.320 0.001 0.000 0.258 315 A C 0.079 177.361 177.584 -0.504 0.000 1.087 315 A CA -0.307 51.262 52.037 -0.780 0.000 0.802 315 A CB 0.460 19.191 19.000 -0.448 0.000 1.042 315 A HN 0.427 nan 8.150 nan 0.000 0.489 316 S N 1.835 117.212 115.700 -0.537 0.000 2.509 316 S HA 0.601 5.072 4.470 0.001 0.000 0.297 316 S C -2.699 171.766 174.600 -0.225 0.000 1.118 316 S CA -0.991 57.026 58.200 -0.306 0.000 1.074 316 S CB 1.288 64.333 63.200 -0.258 0.000 1.038 316 S HN 0.560 nan 8.310 nan 0.000 0.498 317 P HA 0.091 nan 4.420 nan 0.000 0.271 317 P C 0.812 178.026 177.300 -0.143 0.000 1.216 317 P CA -0.504 62.477 63.100 -0.198 0.000 0.776 317 P CB 0.245 31.796 31.700 -0.249 0.000 0.881 318 W N 2.533 123.786 121.300 -0.078 0.000 2.961 318 W HA -0.007 4.653 4.660 0.001 0.000 0.240 318 W C -0.473 176.024 176.519 -0.036 0.000 1.305 318 W CA 0.057 57.366 57.345 -0.061 0.000 1.465 318 W CB -1.433 27.999 29.460 -0.047 0.000 1.135 318 W HN 0.209 nan 8.180 nan 0.000 0.688 319 T N 0.000 114.301 114.554 -0.421 0.000 3.816 319 T HA 0.000 4.350 4.350 0.001 0.000 0.228 319 T CA 0.000 61.867 62.100 -0.389 0.000 1.349 319 T CB 0.000 68.476 68.868 -0.653 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658