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 2i16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPXDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 A N 2.181 125.041 122.820 0.066 0.000 2.567 2 A HA 0.316 4.653 4.320 0.029 0.000 0.240 2 A C 0.966 178.591 177.584 0.069 0.000 1.053 2 A CA 0.689 52.745 52.037 0.031 0.000 0.755 2 A CB -0.158 18.845 19.000 0.005 0.000 0.978 2 A HN 1.155 nan 8.150 nan 0.000 0.507 3 S N 2.487 118.176 115.700 -0.018 0.000 2.496 3 S HA 0.098 4.586 4.470 0.029 0.000 0.224 3 S C 0.781 175.398 174.600 0.030 0.000 0.996 3 S CA 0.243 58.426 58.200 -0.028 0.000 0.927 3 S CB 0.058 63.112 63.200 -0.244 0.000 0.774 3 S HN 0.736 nan 8.310 nan 0.000 0.524 4 R N -0.123 120.376 120.500 -0.002 0.000 2.807 4 R HA 0.666 5.024 4.340 0.029 0.000 0.276 4 R C -1.431 174.845 176.300 -0.040 0.000 0.979 4 R CA -0.732 55.349 56.100 -0.031 0.000 0.928 4 R CB 1.925 32.202 30.300 -0.040 0.000 1.191 4 R HN 0.261 nan 8.270 nan 0.000 0.471 5 I N 2.034 122.559 120.570 -0.074 0.000 2.530 5 I HA 0.258 4.446 4.170 0.029 0.000 0.297 5 I C -0.956 175.117 176.117 -0.074 0.000 1.011 5 I CA -1.283 59.976 61.300 -0.069 0.000 1.107 5 I CB 1.632 39.587 38.000 -0.076 0.000 1.285 5 I HN 0.416 nan 8.210 nan 0.000 0.436 6 L N 7.996 129.190 121.223 -0.048 0.000 2.360 6 L HA 0.370 4.727 4.340 0.029 0.000 0.276 6 L C -0.856 175.994 176.870 -0.033 0.000 1.121 6 L CA 0.367 55.186 54.840 -0.034 0.000 0.845 6 L CB 0.455 42.500 42.059 -0.023 0.000 1.143 6 L HN 0.478 nan 8.230 nan 0.000 0.452 7 L N 4.115 125.326 121.223 -0.019 0.000 2.416 7 L HA 0.350 4.707 4.340 0.029 0.000 0.262 7 L C 1.088 177.961 176.870 0.005 0.000 1.093 7 L CA -0.712 54.125 54.840 -0.005 0.000 0.801 7 L CB 0.717 42.792 42.059 0.028 0.000 1.191 7 L HN 0.749 nan 8.230 nan 0.000 0.459 8 N N 0.436 119.142 118.700 0.009 0.000 2.515 8 N HA -0.145 4.612 4.740 0.029 0.000 0.191 8 N C 0.570 176.100 175.510 0.033 0.000 1.182 8 N CA 0.293 53.353 53.050 0.017 0.000 0.879 8 N CB -0.531 37.963 38.487 0.013 0.000 0.984 8 N HN 0.645 nan 8.380 nan 0.000 0.453 9 N N -0.632 118.085 118.700 0.029 0.000 2.280 9 N HA 0.121 4.878 4.740 0.029 0.000 0.192 9 N C 1.101 176.614 175.510 0.005 0.000 1.109 9 N CA 0.510 53.568 53.050 0.013 0.000 0.855 9 N CB -0.161 38.317 38.487 -0.015 0.000 0.974 9 N HN 0.277 nan 8.380 nan 0.000 0.482 10 G N -0.861 107.947 108.800 0.012 0.000 2.199 10 G HA2 -0.199 3.779 3.960 0.029 0.000 0.254 10 G HA3 -0.199 3.779 3.960 0.029 0.000 0.254 10 G C 0.235 175.144 174.900 0.015 0.000 0.982 10 G CA 0.265 45.370 45.100 0.008 0.000 0.632 10 G HN 0.831 nan 8.290 nan 0.000 0.529 11 A N -0.114 122.727 122.820 0.035 0.000 2.279 11 A HA 0.775 5.113 4.320 0.029 0.000 0.303 11 A C 0.281 177.906 177.584 0.069 0.000 1.108 11 A CA -0.144 51.935 52.037 0.070 0.000 0.830 11 A CB 0.728 19.802 19.000 0.123 0.000 1.106 11 A HN 0.329 nan 8.150 nan 0.000 0.493 12 K N 0.538 120.983 120.400 0.075 0.000 2.182 12 K HA 0.510 4.848 4.320 0.029 0.000 0.262 12 K C -0.913 175.642 176.600 -0.075 0.000 0.957 12 K CA -0.129 56.160 56.287 0.003 0.000 0.842 12 K CB 1.884 34.386 32.500 0.005 0.000 1.099 12 K HN 0.753 nan 8.250 nan 0.000 0.438 13 M N 4.237 123.656 119.600 -0.303 0.000 2.243 13 M HA 0.355 4.852 4.480 0.029 0.000 0.324 13 M C -2.573 173.461 176.300 -0.444 0.000 1.031 13 M CA -2.100 52.704 55.300 -0.826 0.000 0.949 13 M CB 1.788 33.806 32.600 -0.970 0.000 1.615 13 M HN 0.199 nan 8.290 nan 0.000 0.430 14 P HA 0.044 nan 4.420 nan 0.000 0.267 14 P C 0.546 177.890 177.300 0.073 0.000 1.205 14 P CA 0.045 63.132 63.100 -0.021 0.000 0.765 14 P CB 0.179 31.967 31.700 0.146 0.000 0.828 15 I N 0.794 121.420 120.570 0.093 0.000 2.676 15 I HA 0.023 4.210 4.170 0.029 0.000 0.259 15 I C 0.185 176.384 176.117 0.137 0.000 1.194 15 I CA 1.097 62.449 61.300 0.086 0.000 1.473 15 I CB -0.086 37.934 38.000 0.035 0.000 1.096 15 I HN 0.119 nan 8.210 nan 0.000 0.443 16 L N 2.855 124.204 121.223 0.209 0.000 2.289 16 L HA 0.645 5.002 4.340 0.029 0.000 0.285 16 L C 0.322 177.310 176.870 0.195 0.000 1.049 16 L CA 0.231 55.172 54.840 0.169 0.000 0.804 16 L CB 0.959 43.097 42.059 0.133 0.000 1.195 16 L HN 0.286 nan 8.230 nan 0.000 0.428 17 G N 3.174 111.977 108.800 0.005 0.000 2.680 17 G HA2 0.532 4.509 3.960 0.029 0.000 0.290 17 G HA3 0.532 4.509 3.960 0.029 0.000 0.290 17 G C -1.806 173.167 174.900 0.121 0.000 1.355 17 G CA -0.575 44.393 45.100 -0.220 0.000 0.903 17 G HN 0.383 nan 8.290 nan 0.000 0.474 18 L N 1.404 122.682 121.223 0.091 0.000 2.264 18 L HA 0.705 5.063 4.340 0.029 0.000 0.289 18 L C 0.832 177.707 176.870 0.008 0.000 1.044 18 L CA -0.246 54.589 54.840 -0.008 0.000 0.807 18 L CB 0.860 42.764 42.059 -0.258 0.000 1.192 18 L HN 0.649 nan 8.230 nan 0.000 0.425 19 G N 2.002 110.829 108.800 0.045 0.000 2.503 19 G HA2 0.412 4.390 3.960 0.029 0.000 0.257 19 G HA3 0.412 4.390 3.960 0.029 0.000 0.257 19 G C 0.449 175.385 174.900 0.059 0.000 1.214 19 G CA 0.311 45.463 45.100 0.087 0.000 0.839 19 G HN 0.822 nan 8.290 nan 0.000 0.559 20 T N -2.739 111.881 114.554 0.109 0.000 3.087 20 T HA 0.051 4.419 4.350 0.029 0.000 0.283 20 T C 0.155 174.857 174.700 0.003 0.000 0.956 20 T CA -0.503 61.649 62.100 0.087 0.000 0.894 20 T CB -0.068 68.901 68.868 0.169 0.000 1.160 20 T HN 0.450 nan 8.240 nan 0.000 0.532 21 W N 3.935 124.957 121.300 -0.464 0.000 2.308 21 W HA 0.443 5.123 4.660 0.033 0.000 0.324 21 W C 0.557 176.856 176.519 -0.367 0.000 1.387 21 W CA -0.411 56.415 57.345 -0.865 0.000 1.250 21 W CB 0.052 28.849 29.460 -1.106 0.000 1.257 21 W HN 0.441 nan 8.180 nan 0.000 0.554 22 K N 1.994 122.119 120.400 -0.458 0.000 3.548 22 K HA -0.184 4.154 4.320 0.029 0.000 0.296 22 K C 0.323 176.781 176.600 -0.236 0.000 1.324 22 K CA 1.065 57.072 56.287 -0.466 0.000 0.976 22 K CB -1.844 30.193 32.500 -0.772 0.000 1.294 22 K HN 0.363 nan 8.250 nan 0.000 0.464 23 S N 2.641 118.254 115.700 -0.145 0.000 2.481 23 S HA 0.191 4.678 4.470 0.029 0.000 0.282 23 S C -2.166 172.408 174.600 -0.044 0.000 1.243 23 S CA -0.764 57.385 58.200 -0.084 0.000 1.078 23 S CB 0.537 63.710 63.200 -0.046 0.000 0.916 23 S HN 0.004 nan 8.310 nan 0.000 0.495 24 P HA 0.142 nan 4.420 nan 0.000 0.269 24 P C -1.932 175.366 177.300 -0.003 0.000 1.209 24 P CA -1.288 61.798 63.100 -0.023 0.000 0.776 24 P CB 0.117 31.798 31.700 -0.032 0.000 0.876 25 P HA -0.091 nan 4.420 nan 0.000 0.220 25 P C 1.316 178.622 177.300 0.010 0.000 1.148 25 P CA 1.537 64.649 63.100 0.020 0.000 0.803 25 P CB -0.246 31.473 31.700 0.030 0.000 0.782 26 G N -0.924 107.878 108.800 0.003 0.000 2.920 26 G HA2 -0.122 3.856 3.960 0.029 0.000 0.208 26 G HA3 -0.122 3.856 3.960 0.029 0.000 0.208 26 G C 1.233 176.128 174.900 -0.008 0.000 1.159 26 G CA 0.217 45.316 45.100 -0.001 0.000 0.784 26 G HN 0.316 nan 8.290 nan 0.000 0.535 27 Q N -1.088 118.704 119.800 -0.012 0.000 2.288 27 Q HA 0.219 4.576 4.340 0.029 0.000 0.256 27 Q C 2.150 178.138 176.000 -0.021 0.000 0.835 27 Q CA -0.113 55.679 55.803 -0.020 0.000 0.958 27 Q CB 0.605 29.326 28.738 -0.028 0.000 1.125 27 Q HN 0.241 nan 8.270 nan 0.000 0.513 28 V N 0.794 120.700 119.914 -0.014 0.000 2.667 28 V HA -0.180 3.958 4.120 0.029 0.000 0.252 28 V C 1.795 177.880 176.094 -0.015 0.000 1.065 28 V CA 2.096 64.388 62.300 -0.014 0.000 1.083 28 V CB -0.119 31.707 31.823 0.005 0.000 0.692 28 V HN 0.387 nan 8.190 nan 0.000 0.468 29 T N -0.062 114.487 114.554 -0.008 0.000 2.708 29 T HA -0.234 4.133 4.350 0.029 0.000 0.266 29 T C 1.758 176.446 174.700 -0.020 0.000 1.037 29 T CA 2.009 64.103 62.100 -0.010 0.000 1.146 29 T CB -0.236 68.629 68.868 -0.004 0.000 0.865 29 T HN 0.717 nan 8.240 nan 0.000 0.435 30 E N 0.948 121.135 120.200 -0.021 0.000 2.110 30 E HA -0.121 4.247 4.350 0.029 0.000 0.193 30 E C 2.368 178.944 176.600 -0.041 0.000 0.988 30 E CA 0.979 57.363 56.400 -0.026 0.000 0.804 30 E CB -0.228 29.459 29.700 -0.022 0.000 0.745 30 E HN 0.464 nan 8.360 nan 0.000 0.458 31 A N 0.555 123.346 122.820 -0.049 0.000 1.883 31 A HA -0.153 4.184 4.320 0.029 0.000 0.217 31 A C 2.403 179.923 177.584 -0.107 0.000 1.186 31 A CA 1.624 53.615 52.037 -0.077 0.000 0.624 31 A CB -0.697 18.257 19.000 -0.077 0.000 0.822 31 A HN 0.238 nan 8.150 nan 0.000 0.444 32 V N -0.015 119.850 119.914 -0.083 0.000 2.427 32 V HA -0.238 3.899 4.120 0.029 0.000 0.248 32 V C 2.418 178.468 176.094 -0.073 0.000 1.051 32 V CA 2.228 64.475 62.300 -0.088 0.000 1.048 32 V CB -0.665 31.131 31.823 -0.044 0.000 0.666 32 V HN 0.535 nan 8.190 nan 0.000 0.456 33 K N -0.172 120.198 120.400 -0.050 0.000 2.032 33 K HA -0.156 4.181 4.320 0.029 0.000 0.209 33 K C 2.102 178.675 176.600 -0.044 0.000 1.048 33 K CA 1.557 57.821 56.287 -0.038 0.000 0.927 33 K CB -0.485 31.999 32.500 -0.026 0.000 0.712 33 K HN 0.307 nan 8.250 nan 0.000 0.441 34 V N 1.429 121.311 119.914 -0.053 0.000 2.287 34 V HA -0.292 3.845 4.120 0.029 0.000 0.248 34 V C 2.374 178.430 176.094 -0.064 0.000 1.053 34 V CA 2.080 64.351 62.300 -0.047 0.000 1.027 34 V CB -0.746 31.052 31.823 -0.043 0.000 0.646 34 V HN 0.398 nan 8.190 nan 0.000 0.447 35 A N -0.066 122.667 122.820 -0.144 0.000 1.883 35 A HA -0.227 4.110 4.320 0.029 0.000 0.217 35 A C 2.180 179.739 177.584 -0.042 0.000 1.186 35 A CA 2.241 54.134 52.037 -0.240 0.000 0.624 35 A CB -0.613 18.027 19.000 -0.600 0.000 0.822 35 A HN 0.515 nan 8.150 nan 0.000 0.444 36 I N -0.207 120.334 120.570 -0.048 0.000 2.226 36 I HA -0.234 3.953 4.170 0.029 0.000 0.245 36 I C 1.774 177.870 176.117 -0.035 0.000 1.100 36 I CA 1.450 62.740 61.300 -0.016 0.000 1.374 36 I CB -0.495 37.499 38.000 -0.009 0.000 1.057 36 I HN 0.254 nan 8.210 nan 0.000 0.413 37 D N 0.427 120.808 120.400 -0.033 0.000 2.182 37 D HA -0.135 4.523 4.640 0.029 0.000 0.201 37 D C 2.032 178.307 176.300 -0.041 0.000 0.986 37 D CA 1.535 55.518 54.000 -0.029 0.000 0.847 37 D CB -0.107 40.683 40.800 -0.018 0.000 0.942 37 D HN 0.379 nan 8.370 nan 0.000 0.467 38 V N -3.844 116.037 119.914 -0.055 0.000 3.647 38 V HA 0.565 4.703 4.120 0.029 0.000 0.279 38 V C 1.315 177.220 176.094 -0.316 0.000 1.314 38 V CA 0.805 63.055 62.300 -0.083 0.000 1.125 38 V CB 0.420 32.249 31.823 0.010 0.000 0.907 38 V HN 0.219 nan 8.190 nan 0.000 0.434 39 G N -1.209 107.352 108.800 -0.399 0.000 2.367 39 G HA2 -0.189 3.789 3.960 0.029 0.000 0.181 39 G HA3 -0.189 3.789 3.960 0.029 0.000 0.181 39 G C -0.231 174.220 174.900 -0.748 0.000 1.000 39 G CA -0.140 44.588 45.100 -0.620 0.000 0.693 39 G HN 0.477 nan 8.290 nan 0.000 0.480 40 Y N 1.166 121.005 120.300 -0.769 0.000 2.597 40 Y HA 0.497 5.064 4.550 0.029 0.000 0.336 40 Y C 1.818 177.686 175.900 -0.053 0.000 1.216 40 Y CA 0.303 58.234 58.100 -0.281 0.000 1.463 40 Y CB 0.631 39.020 38.460 -0.119 0.000 1.303 40 Y HN 0.005 nan 8.280 nan 0.000 0.576 41 R N 0.468 121.119 120.500 0.252 0.000 2.469 41 R HA 0.059 4.417 4.340 0.029 0.000 0.250 41 R C -0.480 176.016 176.300 0.326 0.000 0.909 41 R CA 0.028 56.262 56.100 0.223 0.000 1.050 41 R CB 0.181 30.589 30.300 0.180 0.000 1.256 41 R HN 0.769 nan 8.270 nan 0.000 0.550 42 H N 0.845 120.076 119.070 0.268 0.000 2.547 42 H HA 0.422 4.995 4.556 0.029 0.000 0.342 42 H C -0.939 174.545 175.328 0.261 0.000 1.048 42 H CA -0.645 55.576 56.048 0.289 0.000 1.204 42 H CB 1.150 31.063 29.762 0.251 0.000 1.493 42 H HN -0.204 nan 8.280 nan 0.000 0.511 43 I N 4.376 125.205 120.570 0.432 0.000 2.465 43 I HA 0.113 4.301 4.170 0.029 0.000 0.291 43 I C -0.396 175.901 176.117 0.301 0.000 1.014 43 I CA -0.610 60.825 61.300 0.226 0.000 1.093 43 I CB 1.458 39.542 38.000 0.141 0.000 1.267 43 I HN 0.736 nan 8.210 nan 0.000 0.431 44 D N 5.062 125.581 120.400 0.199 0.000 2.274 44 D HA 0.541 5.198 4.640 0.029 0.000 0.239 44 D C -0.844 175.601 176.300 0.242 0.000 1.104 44 D CA 0.121 54.267 54.000 0.244 0.000 0.840 44 D CB 0.998 41.930 40.800 0.220 0.000 1.100 44 D HN 0.524 nan 8.370 nan 0.000 0.477 45 C N 2.759 122.176 119.300 0.194 0.000 2.973 45 C HA 1.047 5.525 4.460 0.029 0.000 0.329 45 C C -0.408 174.538 174.990 -0.072 0.000 1.327 45 C CA -0.592 58.524 59.018 0.162 0.000 1.632 45 C CB 1.000 28.806 27.740 0.111 0.000 2.098 45 C HN 0.801 nan 8.230 nan 0.000 0.469 46 A N -0.818 121.840 122.820 -0.270 0.000 2.594 46 A HA 0.582 4.920 4.320 0.029 0.000 0.296 46 A C -0.075 177.359 177.584 -0.250 0.000 1.061 46 A CA -0.246 51.507 52.037 -0.472 0.000 0.689 46 A CB 0.199 18.518 19.000 -1.135 0.000 1.280 46 A HN 1.075 nan 8.150 nan 0.000 0.406 47 H N 1.364 120.344 119.070 -0.151 0.000 2.352 47 H HA -0.115 4.458 4.556 0.029 0.000 0.299 47 H C 1.614 176.819 175.328 -0.205 0.000 1.097 47 H CA 3.119 59.111 56.048 -0.094 0.000 1.311 47 H CB 0.296 30.031 29.762 -0.044 0.000 1.377 47 H HN 0.467 nan 8.280 nan 0.000 0.504 48 V N 0.193 119.797 119.914 -0.517 0.000 2.913 48 V HA -0.212 3.926 4.120 0.029 0.000 0.260 48 V C 1.286 177.215 176.094 -0.275 0.000 1.098 48 V CA 1.348 63.084 62.300 -0.939 0.000 1.121 48 V CB -0.793 30.140 31.823 -1.483 0.000 0.714 48 V HN 0.516 nan 8.190 nan 0.000 0.487 49 Y N 0.334 120.569 120.300 -0.108 0.000 2.509 49 Y HA 0.043 4.612 4.550 0.031 0.000 0.293 49 Y C 1.872 177.811 175.900 0.065 0.000 1.133 49 Y CA 0.060 58.203 58.100 0.072 0.000 1.283 49 Y CB -0.854 37.702 38.460 0.161 0.000 1.001 49 Y HN 0.484 nan 8.280 nan 0.000 0.555 50 Q N -0.242 119.630 119.800 0.120 0.000 2.460 50 Q HA -0.252 4.105 4.340 0.029 0.000 0.248 50 Q C -0.057 176.008 176.000 0.107 0.000 0.847 50 Q CA 0.842 56.700 55.803 0.093 0.000 1.214 50 Q CB -2.001 26.819 28.738 0.136 0.000 1.523 50 Q HN 0.666 nan 8.270 nan 0.000 0.602 51 N N -1.600 117.179 118.700 0.132 0.000 2.240 51 N HA 0.097 4.854 4.740 0.029 0.000 0.240 51 N C 0.513 176.085 175.510 0.103 0.000 1.277 51 N CA -0.054 53.063 53.050 0.112 0.000 0.873 51 N CB 0.322 38.879 38.487 0.117 0.000 1.222 51 N HN 0.203 nan 8.380 nan 0.000 0.507 52 E N 0.411 120.673 120.200 0.104 0.000 2.150 52 E HA -0.158 4.210 4.350 0.029 0.000 0.193 52 E C 0.978 177.618 176.600 0.065 0.000 0.985 52 E CA 0.757 57.211 56.400 0.090 0.000 0.814 52 E CB -0.037 29.721 29.700 0.097 0.000 0.752 52 E HN 0.343 nan 8.360 nan 0.000 0.466 53 N N 1.346 120.085 118.700 0.065 0.000 2.069 53 N HA -0.200 4.558 4.740 0.029 0.000 0.191 53 N C 1.466 176.997 175.510 0.034 0.000 1.031 53 N CA 1.533 54.611 53.050 0.046 0.000 0.852 53 N CB 0.065 38.581 38.487 0.048 0.000 1.018 53 N HN 0.064 nan 8.380 nan 0.000 0.423 54 E N -0.643 119.580 120.200 0.039 0.000 2.107 54 E HA -0.027 4.340 4.350 0.029 0.000 0.191 54 E C 2.086 178.700 176.600 0.024 0.000 0.982 54 E CA 0.589 57.006 56.400 0.028 0.000 0.809 54 E CB -0.220 29.498 29.700 0.030 0.000 0.756 54 E HN 0.109 nan 8.360 nan 0.000 0.459 55 V N 0.719 120.654 119.914 0.036 0.000 2.287 55 V HA -0.244 3.893 4.120 0.029 0.000 0.248 55 V C 2.274 178.377 176.094 0.016 0.000 1.053 55 V CA 2.110 64.428 62.300 0.031 0.000 1.027 55 V CB -1.137 30.718 31.823 0.054 0.000 0.646 55 V HN 0.460 nan 8.190 nan 0.000 0.447 56 G N -0.423 108.386 108.800 0.015 0.000 2.442 56 G HA2 -0.207 3.770 3.960 0.029 0.000 0.219 56 G HA3 -0.207 3.770 3.960 0.029 0.000 0.219 56 G C 1.669 176.567 174.900 -0.005 0.000 1.141 56 G CA 1.166 46.266 45.100 -0.000 0.000 0.763 56 G HN 0.386 nan 8.290 nan 0.000 0.554 57 V N 1.517 121.432 119.914 0.002 0.000 2.332 57 V HA -0.184 3.953 4.120 0.029 0.000 0.248 57 V C 3.319 179.410 176.094 -0.005 0.000 1.055 57 V CA 2.121 64.420 62.300 -0.001 0.000 1.038 57 V CB -0.880 30.945 31.823 0.003 0.000 0.651 57 V HN 0.493 nan 8.190 nan 0.000 0.450 58 A N -0.079 122.738 122.820 -0.005 0.000 1.877 58 A HA -0.177 4.160 4.320 0.029 0.000 0.216 58 A C 2.176 179.754 177.584 -0.011 0.000 1.186 58 A CA 1.997 54.028 52.037 -0.010 0.000 0.620 58 A CB -0.557 18.435 19.000 -0.013 0.000 0.822 58 A HN 0.496 nan 8.150 nan 0.000 0.443 59 I N -0.500 120.064 120.570 -0.011 0.000 2.163 59 I HA -0.308 3.880 4.170 0.029 0.000 0.243 59 I C 2.727 178.832 176.117 -0.020 0.000 1.085 59 I CA 1.393 62.684 61.300 -0.016 0.000 1.347 59 I CB -0.391 37.595 38.000 -0.023 0.000 1.044 59 I HN 0.301 nan 8.210 nan 0.000 0.408 60 Q N 0.279 120.066 119.800 -0.021 0.000 2.084 60 Q HA -0.245 4.113 4.340 0.029 0.000 0.202 60 Q C 2.043 178.034 176.000 -0.015 0.000 0.978 60 Q CA 1.503 57.293 55.803 -0.021 0.000 0.844 60 Q CB -0.444 28.282 28.738 -0.020 0.000 0.898 60 Q HN 0.433 nan 8.270 nan 0.000 0.426 61 E N 0.754 120.947 120.200 -0.012 0.000 2.077 61 E HA -0.134 4.234 4.350 0.029 0.000 0.193 61 E C 1.592 178.187 176.600 -0.009 0.000 0.989 61 E CA 1.164 57.558 56.400 -0.009 0.000 0.800 61 E CB 0.121 29.816 29.700 -0.008 0.000 0.746 61 E HN 0.031 nan 8.360 nan 0.000 0.452 62 K N 0.027 120.421 120.400 -0.010 0.000 2.148 62 K HA -0.030 4.307 4.320 0.029 0.000 0.204 62 K C 2.240 178.836 176.600 -0.006 0.000 1.050 62 K CA 0.702 56.984 56.287 -0.008 0.000 0.942 62 K CB -0.324 32.172 32.500 -0.008 0.000 0.724 62 K HN 0.275 nan 8.250 nan 0.000 0.446 63 L N 0.345 121.562 121.223 -0.009 0.000 2.056 63 L HA -0.090 4.267 4.340 0.029 0.000 0.207 63 L C 2.776 179.642 176.870 -0.007 0.000 1.078 63 L CA 1.111 55.946 54.840 -0.009 0.000 0.749 63 L CB -0.371 41.678 42.059 -0.017 0.000 0.901 63 L HN 0.150 nan 8.230 nan 0.000 0.433 64 R N 0.452 120.947 120.500 -0.008 0.000 2.120 64 R HA -0.159 4.198 4.340 0.029 0.000 0.234 64 R C 1.767 178.065 176.300 -0.004 0.000 1.123 64 R CA 1.416 57.513 56.100 -0.006 0.000 0.975 64 R CB 0.057 30.353 30.300 -0.007 0.000 0.866 64 R HN 0.442 nan 8.270 nan 0.000 0.446 65 E N -0.216 119.981 120.200 -0.004 0.000 2.447 65 E HA -0.020 4.348 4.350 0.029 0.000 0.195 65 E C -0.238 176.361 176.600 -0.002 0.000 1.028 65 E CA 0.040 56.438 56.400 -0.003 0.000 0.876 65 E CB 0.551 30.249 29.700 -0.003 0.000 0.885 65 E HN 0.279 nan 8.360 nan 0.000 0.500 66 Q N -0.849 118.950 119.800 -0.001 0.000 2.488 66 Q HA -0.156 4.201 4.340 0.029 0.000 0.279 66 Q C 0.875 176.876 176.000 0.001 0.000 1.174 66 Q CA 0.159 55.962 55.803 0.001 0.000 0.888 66 Q CB -2.085 26.654 28.738 0.002 0.000 1.254 66 Q HN 0.153 nan 8.270 nan 0.000 0.475 67 V N -1.005 118.909 119.914 -0.000 0.000 2.515 67 V HA -0.037 4.100 4.120 0.029 0.000 0.250 67 V C 0.938 177.034 176.094 0.003 0.000 1.058 67 V CA 1.792 64.091 62.300 -0.000 0.000 1.064 67 V CB 0.634 32.455 31.823 -0.003 0.000 0.675 67 V HN 0.382 nan 8.190 nan 0.000 0.461 68 V N -0.688 119.229 119.914 0.005 0.000 3.087 68 V HA 0.439 4.577 4.120 0.029 0.000 0.306 68 V C -1.020 175.082 176.094 0.014 0.000 1.187 68 V CA -1.108 61.200 62.300 0.012 0.000 0.999 68 V CB 2.500 34.333 31.823 0.016 0.000 1.049 68 V HN 0.292 nan 8.190 nan 0.000 0.431 69 K N 2.664 123.076 120.400 0.020 0.000 2.118 69 K HA 0.434 4.771 4.320 0.029 0.000 0.264 69 K C 0.717 177.334 176.600 0.029 0.000 1.000 69 K CA -0.640 55.660 56.287 0.022 0.000 0.929 69 K CB 1.234 33.750 32.500 0.026 0.000 1.021 69 K HN 0.627 nan 8.250 nan 0.000 0.463 70 R N 2.359 122.875 120.500 0.027 0.000 2.105 70 R HA -0.192 4.165 4.340 0.029 0.000 0.239 70 R C 1.773 178.116 176.300 0.072 0.000 1.135 70 R CA 2.181 58.294 56.100 0.023 0.000 0.967 70 R CB -0.260 30.051 30.300 0.019 0.000 0.861 70 R HN 0.830 nan 8.270 nan 0.000 0.442 71 E N 0.153 120.409 120.200 0.094 0.000 2.265 71 E HA -0.217 4.151 4.350 0.029 0.000 0.196 71 E C 0.970 177.630 176.600 0.100 0.000 0.996 71 E CA 1.517 57.983 56.400 0.110 0.000 0.832 71 E CB -0.170 29.573 29.700 0.072 0.000 0.756 71 E HN 0.588 nan 8.360 nan 0.000 0.491 72 E N 0.520 120.769 120.200 0.081 0.000 2.435 72 E HA 0.145 4.513 4.350 0.029 0.000 0.195 72 E C 0.411 177.080 176.600 0.115 0.000 1.029 72 E CA -0.067 56.385 56.400 0.087 0.000 0.865 72 E CB 0.274 30.009 29.700 0.060 0.000 0.833 72 E HN 0.262 nan 8.360 nan 0.000 0.510 73 L N 0.580 121.866 121.223 0.104 0.000 2.379 73 L HA 0.350 4.708 4.340 0.029 0.000 0.269 73 L C -0.559 176.406 176.870 0.159 0.000 1.084 73 L CA -0.702 54.212 54.840 0.123 0.000 0.802 73 L CB 0.823 42.913 42.059 0.052 0.000 1.175 73 L HN -0.033 nan 8.230 nan 0.000 0.448 74 F N 3.744 123.733 119.950 0.065 0.000 2.646 74 F HA 0.463 5.008 4.527 0.029 0.000 0.364 74 F C -0.665 175.165 175.800 0.050 0.000 1.137 74 F CA -0.643 57.373 58.000 0.027 0.000 1.085 74 F CB 0.671 39.649 39.000 -0.037 0.000 1.331 74 F HN 0.070 nan 8.300 nan 0.000 0.472 75 I N 6.584 127.079 120.570 -0.125 0.000 2.336 75 I HA 0.410 4.597 4.170 0.029 0.000 0.292 75 I C -0.432 175.655 176.117 -0.049 0.000 0.991 75 I CA -0.942 60.352 61.300 -0.010 0.000 1.227 75 I CB 1.238 39.188 38.000 -0.082 0.000 1.366 75 I HN 0.116 nan 8.210 nan 0.000 0.466 76 V N 5.307 125.297 119.914 0.127 0.000 2.513 76 V HA 0.654 4.791 4.120 0.029 0.000 0.299 76 V C 0.174 176.341 176.094 0.122 0.000 1.035 76 V CA -0.315 62.069 62.300 0.140 0.000 0.889 76 V CB 1.870 33.853 31.823 0.267 0.000 0.988 76 V HN 0.910 nan 8.190 nan 0.000 0.440 77 S N 3.614 119.397 115.700 0.138 0.000 2.806 77 S HA 0.787 5.274 4.470 0.029 0.000 0.306 77 S C -1.510 173.130 174.600 0.066 0.000 1.167 77 S CA -0.814 57.463 58.200 0.127 0.000 0.847 77 S CB 2.056 65.358 63.200 0.171 0.000 1.216 77 S HN 0.723 nan 8.310 nan 0.000 0.532 78 K N 1.020 121.382 120.400 -0.064 0.000 2.525 78 K HA 0.437 4.774 4.320 0.029 0.000 0.254 78 K C -1.744 174.702 176.600 -0.256 0.000 0.934 78 K CA -0.766 55.308 56.287 -0.355 0.000 0.802 78 K CB 1.914 34.133 32.500 -0.468 0.000 1.295 78 K HN 0.431 nan 8.250 nan 0.000 0.433 79 L N 3.416 124.316 121.223 -0.539 0.000 2.361 79 L HA 0.225 4.583 4.340 0.029 0.000 0.278 79 L C -0.243 176.716 176.870 0.149 0.000 1.113 79 L CA 0.020 54.751 54.840 -0.182 0.000 0.849 79 L CB 0.207 42.072 42.059 -0.323 0.000 1.155 79 L HN 0.650 nan 8.230 nan 0.000 0.452 80 W N 5.774 127.163 121.300 0.148 0.000 2.129 80 W HA 0.096 4.780 4.660 0.041 0.000 0.349 80 W C 0.793 177.381 176.519 0.114 0.000 1.279 80 W CA -0.887 56.533 57.345 0.124 0.000 1.306 80 W CB 1.333 30.842 29.460 0.082 0.000 1.140 80 W HN 0.652 nan 8.180 nan 0.000 0.613 81 C N 1.200 119.378 119.300 -1.869 0.000 2.419 81 C HA -0.189 4.288 4.460 0.029 0.000 0.281 81 C C 2.452 176.794 174.990 -1.079 0.000 1.336 81 C CA 1.810 59.762 59.018 -1.777 0.000 1.770 81 C CB -1.741 24.220 27.740 -2.964 0.000 1.929 81 C HN 0.724 nan 8.230 nan 0.000 0.509 82 T N -3.237 110.930 114.554 -0.646 0.000 3.194 82 T HA 0.031 4.398 4.350 0.029 0.000 0.251 82 T C 0.484 174.919 174.700 -0.441 0.000 1.132 82 T CA 0.627 62.513 62.100 -0.355 0.000 1.028 82 T CB -0.574 68.195 68.868 -0.166 0.000 0.976 82 T HN 0.640 nan 8.240 nan 0.000 0.535 83 Y N -0.680 119.640 120.300 0.034 0.000 2.706 83 Y HA 0.417 4.984 4.550 0.028 0.000 0.255 83 Y C 1.754 177.743 175.900 0.148 0.000 1.163 83 Y CA -1.276 56.887 58.100 0.106 0.000 1.174 83 Y CB -0.309 38.222 38.460 0.120 0.000 1.200 83 Y HN 0.399 nan 8.280 nan 0.000 0.544 84 H N -0.152 118.925 119.070 0.013 0.000 2.524 84 H HA -0.017 4.548 4.556 0.016 0.000 0.282 84 H C 0.273 175.626 175.328 0.043 0.000 1.016 84 H CA 0.173 56.228 56.048 0.013 0.000 1.270 84 H CB 0.483 30.219 29.762 -0.043 0.000 1.394 84 H HN 0.318 nan 8.280 nan 0.000 0.568 85 E N 1.208 121.504 120.200 0.159 0.000 2.437 85 E HA -0.067 4.301 4.350 0.029 0.000 0.263 85 E C 1.341 177.995 176.600 0.090 0.000 1.030 85 E CA 0.057 56.520 56.400 0.106 0.000 0.934 85 E CB 0.821 30.572 29.700 0.085 0.000 0.943 85 E HN 0.221 nan 8.360 nan 0.000 0.444 86 K N 1.767 122.204 120.400 0.062 0.000 2.074 86 K HA -0.154 4.183 4.320 0.029 0.000 0.209 86 K C 1.522 178.148 176.600 0.043 0.000 1.048 86 K CA 1.692 58.005 56.287 0.043 0.000 0.926 86 K CB -0.278 32.242 32.500 0.033 0.000 0.713 86 K HN 0.623 nan 8.250 nan 0.000 0.444 87 G N 0.156 108.986 108.800 0.051 0.000 2.920 87 G HA2 0.031 4.008 3.960 0.029 0.000 0.208 87 G HA3 0.031 4.008 3.960 0.029 0.000 0.208 87 G C 1.127 176.068 174.900 0.069 0.000 1.159 87 G CA -0.019 45.111 45.100 0.049 0.000 0.784 87 G HN 0.229 nan 8.290 nan 0.000 0.535 88 L N -0.421 120.861 121.223 0.099 0.000 2.642 88 L HA 0.154 4.511 4.340 0.029 0.000 0.233 88 L C 2.484 179.434 176.870 0.133 0.000 1.077 88 L CA -0.051 54.880 54.840 0.152 0.000 0.879 88 L CB 0.225 42.432 42.059 0.247 0.000 1.151 88 L HN -0.007 nan 8.230 nan 0.000 0.495 89 V N 0.803 120.776 119.914 0.099 0.000 2.295 89 V HA -0.318 3.819 4.120 0.029 0.000 0.246 89 V C 2.582 178.692 176.094 0.026 0.000 1.049 89 V CA 2.045 64.392 62.300 0.080 0.000 1.024 89 V CB -0.427 31.428 31.823 0.053 0.000 0.648 89 V HN 0.419 nan 8.190 nan 0.000 0.447 90 K N 0.115 120.514 120.400 -0.002 0.000 2.026 90 K HA -0.154 4.184 4.320 0.029 0.000 0.208 90 K C 2.161 178.720 176.600 -0.069 0.000 1.048 90 K CA 1.683 57.942 56.287 -0.046 0.000 0.929 90 K CB -0.622 31.855 32.500 -0.038 0.000 0.713 90 K HN 0.499 nan 8.250 nan 0.000 0.439 91 G N 0.232 109.008 108.800 -0.041 0.000 2.432 91 G HA2 -0.234 3.744 3.960 0.029 0.000 0.219 91 G HA3 -0.234 3.744 3.960 0.029 0.000 0.219 91 G C 1.525 176.341 174.900 -0.139 0.000 1.135 91 G CA 0.876 45.940 45.100 -0.060 0.000 0.767 91 G HN 0.439 nan 8.290 nan 0.000 0.550 92 A N -0.047 122.662 122.820 -0.185 0.000 1.902 92 A HA -0.108 4.230 4.320 0.029 0.000 0.217 92 A C 2.584 180.010 177.584 -0.264 0.000 1.181 92 A CA 1.774 53.566 52.037 -0.407 0.000 0.623 92 A CB -1.217 17.473 19.000 -0.518 0.000 0.818 92 A HN 0.496 nan 8.150 nan 0.000 0.443 93 C N -0.557 118.628 119.300 -0.191 0.000 2.429 93 C HA -0.134 4.344 4.460 0.029 0.000 0.277 93 C C 2.791 177.597 174.990 -0.306 0.000 1.262 93 C CA 1.637 60.418 59.018 -0.395 0.000 1.733 93 C CB -1.455 25.970 27.740 -0.526 0.000 2.010 93 C HN 0.689 nan 8.230 nan 0.000 0.483 94 Q N 0.132 119.805 119.800 -0.210 0.000 2.167 94 Q HA -0.198 4.160 4.340 0.029 0.000 0.202 94 Q C 2.199 178.119 176.000 -0.132 0.000 0.970 94 Q CA 1.693 57.403 55.803 -0.155 0.000 0.855 94 Q CB -0.155 28.517 28.738 -0.109 0.000 0.911 94 Q HN 0.545 nan 8.270 nan 0.000 0.438 95 K N 0.422 120.732 120.400 -0.150 0.000 2.057 95 K HA -0.100 4.238 4.320 0.029 0.000 0.207 95 K C 1.912 178.461 176.600 -0.085 0.000 1.049 95 K CA 1.814 58.030 56.287 -0.118 0.000 0.931 95 K CB -0.625 31.768 32.500 -0.180 0.000 0.714 95 K HN 0.020 nan 8.250 nan 0.000 0.440 96 T N 1.425 115.907 114.554 -0.120 0.000 2.684 96 T HA -0.091 4.277 4.350 0.029 0.000 0.267 96 T C 1.714 176.367 174.700 -0.078 0.000 1.036 96 T CA 1.621 63.688 62.100 -0.055 0.000 1.148 96 T CB -0.242 68.600 68.868 -0.043 0.000 0.863 96 T HN 0.137 nan 8.240 nan 0.000 0.436 97 L N 0.675 121.818 121.223 -0.134 0.000 2.012 97 L HA -0.139 4.219 4.340 0.029 0.000 0.210 97 L C 2.877 179.696 176.870 -0.084 0.000 1.073 97 L CA 1.169 55.932 54.840 -0.128 0.000 0.748 97 L CB -0.589 41.381 42.059 -0.148 0.000 0.891 97 L HN 0.232 nan 8.230 nan 0.000 0.431 98 S N -0.484 115.176 115.700 -0.067 0.000 2.368 98 S HA -0.179 4.309 4.470 0.029 0.000 0.225 98 S C 1.539 176.127 174.600 -0.021 0.000 1.030 98 S CA 1.378 59.554 58.200 -0.040 0.000 0.999 98 S CB -0.292 62.889 63.200 -0.031 0.000 0.844 98 S HN 0.439 nan 8.310 nan 0.000 0.459 99 D N 1.534 121.931 120.400 -0.005 0.000 2.117 99 D HA -0.008 4.650 4.640 0.029 0.000 0.198 99 D C 1.728 178.032 176.300 0.006 0.000 0.982 99 D CA 0.804 54.815 54.000 0.019 0.000 0.828 99 D CB -0.329 40.507 40.800 0.059 0.000 0.967 99 D HN 0.313 nan 8.370 nan 0.000 0.464 100 L N -0.071 121.145 121.223 -0.013 0.000 2.478 100 L HA 0.015 4.372 4.340 0.029 0.000 0.223 100 L C 0.476 177.319 176.870 -0.046 0.000 1.140 100 L CA 0.308 55.132 54.840 -0.026 0.000 0.842 100 L CB -0.275 41.758 42.059 -0.043 0.000 0.953 100 L HN -0.004 nan 8.230 nan 0.000 0.452 101 K N 0.313 120.685 120.400 -0.046 0.000 3.117 101 K HA -0.173 4.165 4.320 0.029 0.000 0.269 101 K C -0.504 176.049 176.600 -0.078 0.000 1.098 101 K CA 0.386 56.643 56.287 -0.050 0.000 0.785 101 K CB -1.814 30.666 32.500 -0.034 0.000 1.242 101 K HN 0.262 nan 8.250 nan 0.000 0.491 102 L N -0.171 120.986 121.223 -0.110 0.000 2.334 102 L HA 0.285 4.643 4.340 0.029 0.000 0.270 102 L C 1.200 177.987 176.870 -0.139 0.000 1.018 102 L CA -0.863 53.876 54.840 -0.169 0.000 0.811 102 L CB 1.131 43.041 42.059 -0.248 0.000 1.271 102 L HN 0.008 nan 8.230 nan 0.000 0.443 103 D N -0.175 120.138 120.400 -0.146 0.000 2.301 103 D HA 0.034 4.691 4.640 0.029 0.000 0.206 103 D C -0.463 175.842 176.300 0.009 0.000 0.979 103 D CA 1.147 55.121 54.000 -0.042 0.000 0.874 103 D CB 0.459 41.282 40.800 0.040 0.000 0.968 103 D HN 0.431 nan 8.370 nan 0.000 0.510 104 Y N -1.266 118.963 120.300 -0.119 0.000 2.597 104 Y HA 0.572 5.139 4.550 0.028 0.000 0.340 104 Y C -1.371 174.428 175.900 -0.169 0.000 1.097 104 Y CA -1.398 56.612 58.100 -0.151 0.000 1.037 104 Y CB 0.760 39.134 38.460 -0.145 0.000 1.305 104 Y HN -0.361 nan 8.280 nan 0.000 0.463 105 L N 2.734 123.901 121.223 -0.094 0.000 2.334 105 L HA 0.359 4.717 4.340 0.029 0.000 0.275 105 L C 0.430 177.263 176.870 -0.063 0.000 1.036 105 L CA -0.637 54.104 54.840 -0.166 0.000 0.807 105 L CB 1.344 43.307 42.059 -0.160 0.000 1.231 105 L HN 0.824 nan 8.230 nan 0.000 0.438 106 D N 1.342 121.575 120.400 -0.278 0.000 2.183 106 D HA -0.001 4.656 4.640 0.029 0.000 0.203 106 D C -0.017 176.021 176.300 -0.437 0.000 0.969 106 D CA 1.429 55.110 54.000 -0.532 0.000 0.842 106 D CB 0.590 40.513 40.800 -1.460 0.000 0.957 106 D HN 0.094 nan 8.370 nan 0.000 0.484 107 L N -0.277 120.796 121.223 -0.250 0.000 2.526 107 L HA 0.333 4.691 4.340 0.029 0.000 0.263 107 L C -2.090 174.842 176.870 0.103 0.000 0.943 107 L CA -0.904 53.931 54.840 -0.009 0.000 0.859 107 L CB 2.170 44.320 42.059 0.151 0.000 1.313 107 L HN -0.226 nan 8.230 nan 0.000 0.406 108 Y N 4.965 125.227 120.300 -0.063 0.000 2.361 108 Y HA 0.749 5.316 4.550 0.028 0.000 0.337 108 Y C -1.534 174.336 175.900 -0.049 0.000 0.965 108 Y CA -0.996 57.063 58.100 -0.069 0.000 1.091 108 Y CB 1.550 39.951 38.460 -0.099 0.000 1.182 108 Y HN 0.583 nan 8.280 nan 0.000 0.450 109 L N 6.586 127.629 121.223 -0.300 0.000 2.334 109 L HA 0.534 4.891 4.340 0.029 0.000 0.273 109 L C -0.379 176.267 176.870 -0.373 0.000 1.013 109 L CA -1.096 53.592 54.840 -0.253 0.000 0.816 109 L CB 2.016 43.962 42.059 -0.189 0.000 1.278 109 L HN 0.537 nan 8.230 nan 0.000 0.431 110 I N 1.831 122.278 120.570 -0.205 0.000 2.494 110 I HA -0.058 4.130 4.170 0.029 0.000 0.289 110 I C 1.321 177.441 176.117 0.005 0.000 1.106 110 I CA 0.201 61.433 61.300 -0.113 0.000 1.369 110 I CB 0.407 38.420 38.000 0.021 0.000 1.410 110 I HN 0.719 nan 8.210 nan 0.000 0.523 111 H N 5.895 124.913 119.070 -0.087 0.000 2.321 111 H HA -0.073 4.500 4.556 0.028 0.000 0.300 111 H C -0.268 174.893 175.328 -0.278 0.000 1.087 111 H CA 1.252 57.238 56.048 -0.103 0.000 1.319 111 H CB 0.426 30.243 29.762 0.092 0.000 1.379 111 H HN 0.531 nan 8.280 nan 0.000 0.501 112 W N -1.300 120.040 121.300 0.067 0.000 3.033 112 W HA 0.278 4.952 4.660 0.023 0.000 0.336 112 W C -1.888 174.600 176.519 -0.053 0.000 1.173 112 W CA -2.204 55.109 57.345 -0.054 0.000 1.185 112 W CB 1.321 30.577 29.460 -0.340 0.000 1.425 112 W HN -0.133 nan 8.180 nan 0.000 0.536 113 P HA -0.008 nan 4.420 nan 0.000 0.245 113 P C 0.324 177.480 177.300 -0.239 0.000 1.212 113 P CA 0.627 63.489 63.100 -0.398 0.000 0.774 113 P CB 0.003 31.071 31.700 -1.054 0.000 0.999 114 T N -2.194 112.152 114.554 -0.347 0.000 2.767 114 T HA 0.606 4.974 4.350 0.029 0.000 0.288 114 T C 0.589 174.753 174.700 -0.894 0.000 0.963 114 T CA -0.746 60.931 62.100 -0.705 0.000 1.019 114 T CB 1.688 70.020 68.868 -0.895 0.000 0.923 114 T HN -0.016 nan 8.240 nan 0.000 0.468 115 G N 2.528 110.999 108.800 -0.548 0.000 2.377 115 G HA2 0.579 4.556 3.960 0.029 0.000 0.299 115 G HA3 0.579 4.556 3.960 0.029 0.000 0.299 115 G C -1.020 173.836 174.900 -0.074 0.000 1.150 115 G CA -0.605 44.084 45.100 -0.686 0.000 0.847 115 G HN 0.569 nan 8.290 nan 0.000 0.501 116 F N -0.124 119.632 119.950 -0.324 0.000 2.575 116 F HA 0.508 5.048 4.527 0.021 0.000 0.330 116 F C 0.670 176.397 175.800 -0.121 0.000 1.056 116 F CA -2.166 55.735 58.000 -0.166 0.000 0.964 116 F CB 1.786 40.660 39.000 -0.210 0.000 1.258 116 F HN 0.385 nan 8.300 nan 0.000 0.484 117 K N 4.202 124.686 120.400 0.139 0.000 2.491 117 K HA 0.061 4.398 4.320 0.029 0.000 0.279 117 K C -2.435 174.186 176.600 0.035 0.000 1.026 117 K CA -0.974 55.348 56.287 0.058 0.000 1.070 117 K CB 0.143 32.665 32.500 0.037 0.000 0.887 117 K HN 0.214 nan 8.250 nan 0.000 0.481 118 P HA 0.183 nan 4.420 nan 0.000 0.272 118 P C -0.092 177.200 177.300 -0.013 0.000 1.230 118 P CA -0.055 63.017 63.100 -0.047 0.000 0.788 118 P CB 1.102 32.784 31.700 -0.030 0.000 0.949 119 G N 0.656 109.443 108.800 -0.023 0.000 2.356 119 G HA2 -0.024 3.954 3.960 0.029 0.000 0.288 119 G HA3 -0.024 3.954 3.960 0.029 0.000 0.288 119 G C 0.245 175.161 174.900 0.026 0.000 1.302 119 G CA -0.546 44.562 45.100 0.014 0.000 0.887 119 G HN 0.300 nan 8.290 nan 0.000 0.521 120 K N 0.036 120.448 120.400 0.020 0.000 2.097 120 K HA 0.020 4.358 4.320 0.029 0.000 0.205 120 K C 0.713 177.264 176.600 -0.083 0.000 1.050 120 K CA 0.880 57.160 56.287 -0.010 0.000 0.938 120 K CB 0.006 32.492 32.500 -0.025 0.000 0.718 120 K HN 0.513 nan 8.250 nan 0.000 0.442 121 E N 0.575 120.763 120.200 -0.022 0.000 2.344 121 E HA -0.007 4.360 4.350 0.029 0.000 0.270 121 E C 0.244 176.953 176.600 0.182 0.000 1.021 121 E CA -0.407 55.994 56.400 0.003 0.000 0.887 121 E CB 0.435 30.174 29.700 0.065 0.000 0.997 121 E HN 0.028 nan 8.360 nan 0.000 0.429 122 F N 1.307 121.362 119.950 0.176 0.000 2.325 122 F HA 0.012 4.555 4.527 0.026 0.000 0.299 122 F C 0.711 176.650 175.800 0.231 0.000 1.090 122 F CA 0.540 58.663 58.000 0.205 0.000 1.392 122 F CB 0.012 38.952 39.000 -0.101 0.000 1.053 122 F HN 0.347 nan 8.300 nan 0.000 0.521 123 F N 1.557 121.767 119.950 0.433 0.000 2.660 123 F HA 0.340 4.887 4.527 0.033 0.000 0.352 123 F C -2.344 173.474 175.800 0.029 0.000 1.257 123 F CA -2.774 55.350 58.000 0.207 0.000 1.200 123 F CB 0.319 39.393 39.000 0.123 0.000 1.473 123 F HN -0.281 nan 8.300 nan 0.000 0.561 124 P HA 0.167 nan 4.420 nan 0.000 0.271 124 P C -0.640 176.644 177.300 -0.027 0.000 1.220 124 P CA 0.256 63.384 63.100 0.046 0.000 0.768 124 P CB 1.448 33.171 31.700 0.038 0.000 0.848 125 L N 2.766 123.981 121.223 -0.013 0.000 2.333 125 L HA 0.397 4.754 4.340 0.029 0.000 0.269 125 L C 0.873 177.721 176.870 -0.037 0.000 1.010 125 L CA -1.105 53.710 54.840 -0.042 0.000 0.818 125 L CB 1.553 43.593 42.059 -0.032 0.000 1.306 125 L HN 0.357 nan 8.230 nan 0.000 0.430 126 D N -0.088 120.283 120.400 -0.049 0.000 2.398 126 D HA 0.021 4.678 4.640 0.029 0.000 0.247 126 D C 0.535 176.815 176.300 -0.035 0.000 1.227 126 D CA -0.395 53.581 54.000 -0.040 0.000 0.980 126 D CB 0.706 41.479 40.800 -0.045 0.000 1.106 126 D HN 0.335 nan 8.370 nan 0.000 0.493 127 E N -0.850 119.333 120.200 -0.029 0.000 2.472 127 E HA -0.089 4.278 4.350 0.029 0.000 0.200 127 E C 1.246 177.829 176.600 -0.029 0.000 1.046 127 E CA 0.699 57.084 56.400 -0.025 0.000 0.871 127 E CB -0.297 29.390 29.700 -0.020 0.000 0.806 127 E HN 0.552 nan 8.360 nan 0.000 0.533 128 S N -1.427 114.252 115.700 -0.035 0.000 2.557 128 S HA 0.303 4.790 4.470 0.029 0.000 0.223 128 S C 1.396 175.967 174.600 -0.048 0.000 0.969 128 S CA 0.492 58.669 58.200 -0.039 0.000 0.927 128 S CB 0.507 63.684 63.200 -0.039 0.000 0.806 128 S HN 0.212 nan 8.310 nan 0.000 0.489 129 G N 1.535 110.304 108.800 -0.052 0.000 2.175 129 G HA2 -0.219 3.759 3.960 0.029 0.000 0.244 129 G HA3 -0.219 3.759 3.960 0.029 0.000 0.244 129 G C -0.249 174.601 174.900 -0.083 0.000 0.982 129 G CA -0.165 44.898 45.100 -0.063 0.000 0.641 129 G HN 0.554 nan 8.290 nan 0.000 0.527 130 N N 0.285 118.935 118.700 -0.084 0.000 2.529 130 N HA 0.374 5.132 4.740 0.029 0.000 0.278 130 N C 0.473 175.910 175.510 -0.122 0.000 1.146 130 N CA -0.127 52.861 53.050 -0.104 0.000 0.980 130 N CB 2.232 40.663 38.487 -0.093 0.000 1.124 130 N HN 0.173 nan 8.380 nan 0.000 0.458 131 V N 2.107 121.920 119.914 -0.169 0.000 2.872 131 V HA -0.017 4.120 4.120 0.029 0.000 0.307 131 V C -0.051 175.928 176.094 -0.192 0.000 1.072 131 V CA -0.147 61.995 62.300 -0.263 0.000 1.148 131 V CB 0.915 32.420 31.823 -0.530 0.000 0.954 131 V HN 0.314 nan 8.190 nan 0.000 0.490 132 V N 9.304 129.112 119.914 -0.176 0.000 2.368 132 V HA 0.292 4.429 4.120 0.029 0.000 0.266 132 V C -2.107 173.965 176.094 -0.037 0.000 1.045 132 V CA -1.440 60.807 62.300 -0.089 0.000 0.899 132 V CB 0.961 32.754 31.823 -0.051 0.000 1.006 132 V HN 0.841 nan 8.190 nan 0.000 0.470 133 P HA 0.211 nan 4.420 nan 0.000 0.272 133 P C -0.270 177.060 177.300 0.049 0.000 1.230 133 P CA -0.100 63.018 63.100 0.031 0.000 0.788 133 P CB 0.623 32.160 31.700 -0.272 0.000 0.949 134 S N -0.325 115.444 115.700 0.114 0.000 2.651 134 S HA 0.378 4.866 4.470 0.029 0.000 0.291 134 S C 0.073 174.698 174.600 0.041 0.000 1.141 134 S CA -0.614 57.620 58.200 0.056 0.000 1.027 134 S CB 0.683 63.915 63.200 0.054 0.000 1.043 134 S HN 0.455 nan 8.310 nan 0.000 0.530 135 D N 0.414 120.828 120.400 0.023 0.000 2.870 135 D HA 0.128 4.785 4.640 0.029 0.000 0.241 135 D C 0.564 176.892 176.300 0.047 0.000 1.234 135 D CA -0.441 53.570 54.000 0.018 0.000 0.844 135 D CB -0.906 39.896 40.800 0.004 0.000 1.051 135 D HN 0.586 nan 8.370 nan 0.000 0.469 136 T N -1.394 113.203 114.554 0.071 0.000 2.909 136 T HA 0.446 4.814 4.350 0.029 0.000 0.289 136 T C 0.130 174.900 174.700 0.117 0.000 1.005 136 T CA -1.022 61.138 62.100 0.100 0.000 1.084 136 T CB 1.575 70.528 68.868 0.142 0.000 0.975 136 T HN 0.314 nan 8.240 nan 0.000 0.509 137 N N 1.768 120.534 118.700 0.110 0.000 2.380 137 N HA 0.331 5.089 4.740 0.029 0.000 0.290 137 N C 0.694 176.275 175.510 0.119 0.000 1.236 137 N CA -1.372 51.740 53.050 0.103 0.000 0.780 137 N CB 0.788 39.316 38.487 0.069 0.000 1.438 137 N HN 0.562 nan 8.380 nan 0.000 0.491 138 I N 0.380 121.015 120.570 0.107 0.000 2.163 138 I HA -0.264 3.923 4.170 0.029 0.000 0.243 138 I C 1.896 178.125 176.117 0.186 0.000 1.085 138 I CA 1.198 62.581 61.300 0.139 0.000 1.347 138 I CB -0.190 37.861 38.000 0.084 0.000 1.044 138 I HN 0.451 nan 8.210 nan 0.000 0.408 139 L N 0.021 121.332 121.223 0.147 0.000 2.046 139 L HA -0.233 4.124 4.340 0.029 0.000 0.208 139 L C 2.127 179.103 176.870 0.178 0.000 1.077 139 L CA 1.262 56.203 54.840 0.169 0.000 0.747 139 L CB -0.788 41.335 42.059 0.106 0.000 0.896 139 L HN 0.276 nan 8.230 nan 0.000 0.432 140 D N -0.572 119.901 120.400 0.122 0.000 2.144 140 D HA -0.124 4.533 4.640 0.029 0.000 0.200 140 D C 2.189 178.539 176.300 0.083 0.000 0.978 140 D CA 1.456 55.511 54.000 0.093 0.000 0.833 140 D CB -0.183 40.660 40.800 0.071 0.000 0.961 140 D HN 0.255 nan 8.370 nan 0.000 0.470 141 T N 0.288 114.896 114.554 0.090 0.000 2.746 141 T HA -0.165 4.202 4.350 0.029 0.000 0.267 141 T C 1.649 176.382 174.700 0.054 0.000 1.039 141 T CA 0.667 62.780 62.100 0.021 0.000 1.142 141 T CB -0.276 68.532 68.868 -0.101 0.000 0.866 141 T HN 0.368 nan 8.240 nan 0.000 0.444 142 W N 1.921 123.209 121.300 -0.018 0.000 2.358 142 W HA -0.155 4.516 4.660 0.018 0.000 0.303 142 W C 2.566 179.090 176.519 0.009 0.000 1.208 142 W CA 1.207 58.547 57.345 -0.008 0.000 1.274 142 W CB -0.407 29.060 29.460 0.012 0.000 1.138 142 W HN 0.305 nan 8.180 nan 0.000 0.515 143 A N 0.864 123.701 122.820 0.028 0.000 1.940 143 A HA -0.141 4.197 4.320 0.029 0.000 0.219 143 A C 2.117 179.627 177.584 -0.124 0.000 1.176 143 A CA 2.663 54.667 52.037 -0.055 0.000 0.631 143 A CB -1.272 17.742 19.000 0.023 0.000 0.814 143 A HN 0.317 nan 8.150 nan 0.000 0.446 144 A N -0.882 121.881 122.820 -0.095 0.000 1.933 144 A HA -0.100 4.237 4.320 0.029 0.000 0.218 144 A C 2.166 179.659 177.584 -0.152 0.000 1.175 144 A CA 1.846 53.830 52.037 -0.089 0.000 0.628 144 A CB -0.462 18.513 19.000 -0.042 0.000 0.814 144 A HN 0.446 nan 8.150 nan 0.000 0.444 145 M N -0.288 119.146 119.600 -0.277 0.000 2.117 145 M HA -0.152 4.345 4.480 0.029 0.000 0.262 145 M C 1.866 177.931 176.300 -0.392 0.000 1.065 145 M CA 1.525 56.599 55.300 -0.376 0.000 1.114 145 M CB -1.512 30.682 32.600 -0.676 0.000 1.361 145 M HN 0.536 nan 8.290 nan 0.000 0.408 146 E N 0.190 120.115 120.200 -0.458 0.000 2.118 146 E HA -0.191 4.176 4.350 0.029 0.000 0.195 146 E C 1.925 178.503 176.600 -0.038 0.000 0.992 146 E CA 1.003 57.300 56.400 -0.171 0.000 0.804 146 E CB -0.125 29.498 29.700 -0.128 0.000 0.741 146 E HN 0.579 nan 8.360 nan 0.000 0.458 147 E N 0.637 120.790 120.200 -0.079 0.000 2.110 147 E HA -0.183 4.185 4.350 0.029 0.000 0.193 147 E C 2.226 178.790 176.600 -0.060 0.000 0.988 147 E CA 0.728 57.102 56.400 -0.044 0.000 0.804 147 E CB -0.114 29.558 29.700 -0.047 0.000 0.745 147 E HN 0.322 nan 8.360 nan 0.000 0.458 148 L N 0.566 121.732 121.223 -0.094 0.000 2.083 148 L HA -0.170 4.188 4.340 0.029 0.000 0.209 148 L C 2.520 179.316 176.870 -0.124 0.000 1.083 148 L CA 0.649 55.424 54.840 -0.110 0.000 0.752 148 L CB -0.517 41.469 42.059 -0.120 0.000 0.899 148 L HN 0.016 nan 8.230 nan 0.000 0.433 149 V N -0.212 119.613 119.914 -0.148 0.000 2.295 149 V HA -0.294 3.843 4.120 0.029 0.000 0.246 149 V C 1.953 177.963 176.094 -0.139 0.000 1.049 149 V CA 1.954 64.126 62.300 -0.212 0.000 1.024 149 V CB -0.516 31.050 31.823 -0.429 0.000 0.648 149 V HN 0.443 nan 8.190 nan 0.000 0.447 150 D N -0.328 120.047 120.400 -0.042 0.000 2.350 150 D HA -0.100 4.558 4.640 0.029 0.000 0.216 150 D C 1.898 178.179 176.300 -0.032 0.000 0.968 150 D CA 0.786 54.786 54.000 -0.000 0.000 0.894 150 D CB -0.016 40.820 40.800 0.059 0.000 0.909 150 D HN 0.598 nan 8.370 nan 0.000 0.520 151 E N -0.722 119.446 120.200 -0.054 0.000 2.481 151 E HA 0.230 4.598 4.350 0.029 0.000 0.198 151 E C 1.161 177.719 176.600 -0.070 0.000 1.027 151 E CA 0.173 56.539 56.400 -0.057 0.000 0.900 151 E CB 0.761 30.427 29.700 -0.058 0.000 0.993 151 E HN 0.180 nan 8.360 nan 0.000 0.482 152 G N 1.272 110.018 108.800 -0.090 0.000 2.159 152 G HA2 -0.257 3.721 3.960 0.029 0.000 0.256 152 G HA3 -0.257 3.721 3.960 0.029 0.000 0.256 152 G C 0.901 175.749 174.900 -0.087 0.000 0.977 152 G CA 0.217 45.256 45.100 -0.102 0.000 0.652 152 G HN 0.207 nan 8.290 nan 0.000 0.531 153 L N -0.231 120.935 121.223 -0.096 0.000 2.240 153 L HA 0.282 4.639 4.340 0.029 0.000 0.211 153 L C 1.562 178.374 176.870 -0.097 0.000 1.106 153 L CA 2.040 56.819 54.840 -0.101 0.000 0.793 153 L CB -1.190 40.779 42.059 -0.150 0.000 0.927 153 L HN 0.852 nan 8.230 nan 0.000 0.446 154 V N -4.250 115.595 119.914 -0.115 0.000 2.841 154 V HA 0.409 4.546 4.120 0.029 0.000 0.310 154 V C 0.639 176.656 176.094 -0.128 0.000 1.090 154 V CA -0.965 61.273 62.300 -0.104 0.000 0.930 154 V CB 2.498 34.246 31.823 -0.125 0.000 1.014 154 V HN -0.004 nan 8.190 nan 0.000 0.425 155 K N 2.133 122.465 120.400 -0.113 0.000 2.262 155 K HA 0.612 4.950 4.320 0.029 0.000 0.200 155 K C 0.595 177.104 176.600 -0.151 0.000 1.049 155 K CA 1.210 57.397 56.287 -0.166 0.000 0.979 155 K CB 0.746 33.142 32.500 -0.173 0.000 0.773 155 K HN 1.032 nan 8.250 nan 0.000 0.474 156 A N 1.310 124.068 122.820 -0.104 0.000 2.572 156 A HA 0.631 4.968 4.320 0.029 0.000 0.295 156 A C -1.067 176.505 177.584 -0.020 0.000 1.072 156 A CA -0.929 51.076 52.037 -0.054 0.000 0.691 156 A CB 1.115 20.140 19.000 0.040 0.000 1.291 156 A HN 0.221 nan 8.150 nan 0.000 0.404 157 I N -1.007 119.567 120.570 0.007 0.000 2.785 157 I HA 1.000 5.187 4.170 0.029 0.000 0.302 157 I C 0.168 176.426 176.117 0.235 0.000 1.069 157 I CA -0.797 60.527 61.300 0.041 0.000 1.045 157 I CB 2.285 40.158 38.000 -0.212 0.000 1.236 157 I HN 0.937 nan 8.210 nan 0.000 0.429 158 G N 3.816 112.757 108.800 0.234 0.000 2.706 158 G HA2 0.703 4.681 3.960 0.029 0.000 0.307 158 G HA3 0.703 4.681 3.960 0.029 0.000 0.307 158 G C -1.311 173.605 174.900 0.027 0.000 1.307 158 G CA -0.794 44.414 45.100 0.179 0.000 0.790 158 G HN 0.983 nan 8.290 nan 0.000 0.503 159 I N -2.818 117.610 120.570 -0.236 0.000 3.145 159 I HA 0.903 5.091 4.170 0.029 0.000 0.313 159 I C -0.884 175.034 176.117 -0.331 0.000 1.122 159 I CA -1.105 59.858 61.300 -0.563 0.000 0.987 159 I CB 2.260 39.418 38.000 -1.404 0.000 1.236 159 I HN 0.654 nan 8.210 nan 0.000 0.453 160 S N 2.097 117.665 115.700 -0.221 0.000 2.543 160 S HA 0.410 4.898 4.470 0.029 0.000 0.271 160 S C -0.385 174.224 174.600 0.016 0.000 1.148 160 S CA -0.501 57.654 58.200 -0.076 0.000 0.914 160 S CB 0.854 63.972 63.200 -0.137 0.000 1.096 160 S HN 0.937 nan 8.310 nan 0.000 0.471 161 N N 1.271 119.965 118.700 -0.010 0.000 2.741 161 N HA -0.151 4.606 4.740 0.029 0.000 0.250 161 N C -1.154 174.429 175.510 0.121 0.000 1.115 161 N CA 0.864 53.882 53.050 -0.053 0.000 0.724 161 N CB -1.427 36.641 38.487 -0.698 0.000 1.090 161 N HN 0.445 nan 8.380 nan 0.000 0.558 162 F N 1.892 121.793 119.950 -0.083 0.000 2.404 162 F HA 0.254 4.797 4.527 0.027 0.000 0.345 162 F C 1.424 177.225 175.800 0.003 0.000 1.110 162 F CA -1.251 56.714 58.000 -0.059 0.000 1.130 162 F CB 0.650 39.609 39.000 -0.068 0.000 1.129 162 F HN 0.082 nan 8.300 nan 0.000 0.500 163 N N 2.043 120.804 118.700 0.101 0.000 2.379 163 N HA -0.004 4.753 4.740 0.029 0.000 0.260 163 N C 1.166 176.747 175.510 0.119 0.000 1.254 163 N CA -0.093 53.032 53.050 0.125 0.000 0.958 163 N CB -0.031 38.508 38.487 0.087 0.000 1.208 163 N HN 0.662 nan 8.380 nan 0.000 0.532 164 H N -0.547 118.526 119.070 0.003 0.000 2.457 164 H HA -0.051 4.524 4.556 0.032 0.000 0.294 164 H C 1.687 176.948 175.328 -0.111 0.000 1.064 164 H CA 0.999 57.002 56.048 -0.075 0.000 1.330 164 H CB -0.374 29.229 29.762 -0.265 0.000 1.395 164 H HN 0.607 nan 8.280 nan 0.000 0.541 165 L N 0.799 121.597 121.223 -0.708 0.000 2.013 165 L HA -0.241 4.116 4.340 0.029 0.000 0.212 165 L C 2.559 179.308 176.870 -0.202 0.000 1.073 165 L CA 1.714 56.262 54.840 -0.486 0.000 0.753 165 L CB -0.242 41.613 42.059 -0.340 0.000 0.890 165 L HN 0.237 nan 8.230 nan 0.000 0.432 166 Q N -1.066 118.667 119.800 -0.112 0.000 2.083 166 Q HA -0.148 4.210 4.340 0.029 0.000 0.198 166 Q C 2.221 178.307 176.000 0.144 0.000 0.969 166 Q CA 1.611 57.399 55.803 -0.025 0.000 0.838 166 Q CB -0.113 28.527 28.738 -0.164 0.000 0.900 166 Q HN 0.466 nan 8.270 nan 0.000 0.436 167 V N 1.369 121.387 119.914 0.174 0.000 2.287 167 V HA -0.303 3.835 4.120 0.029 0.000 0.248 167 V C 2.183 178.339 176.094 0.103 0.000 1.053 167 V CA 2.208 64.599 62.300 0.152 0.000 1.027 167 V CB -0.597 31.372 31.823 0.242 0.000 0.646 167 V HN 0.422 nan 8.190 nan 0.000 0.447 168 E N -0.369 119.897 120.200 0.111 0.000 2.085 168 E HA -0.292 4.076 4.350 0.029 0.000 0.194 168 E C 2.257 178.863 176.600 0.010 0.000 0.994 168 E CA 1.809 58.259 56.400 0.085 0.000 0.801 168 E CB -0.182 29.503 29.700 -0.026 0.000 0.743 168 E HN 0.571 nan 8.360 nan 0.000 0.453 169 M N 0.372 119.961 119.600 -0.019 0.000 2.082 169 M HA -0.216 4.281 4.480 0.029 0.000 0.258 169 M C 2.037 178.314 176.300 -0.038 0.000 1.069 169 M CA 1.648 56.935 55.300 -0.022 0.000 1.102 169 M CB -0.084 32.505 32.600 -0.017 0.000 1.336 169 M HN 0.206 nan 8.290 nan 0.000 0.404 170 I N 0.020 120.542 120.570 -0.081 0.000 2.286 170 I HA -0.291 3.896 4.170 0.029 0.000 0.245 170 I C 2.155 178.159 176.117 -0.187 0.000 1.104 170 I CA 0.873 62.043 61.300 -0.216 0.000 1.397 170 I CB -0.341 37.349 38.000 -0.516 0.000 1.072 170 I HN 0.336 nan 8.210 nan 0.000 0.417 171 L N 0.692 121.835 121.223 -0.134 0.000 2.127 171 L HA -0.218 4.139 4.340 0.029 0.000 0.211 171 L C 1.469 178.315 176.870 -0.040 0.000 1.089 171 L CA 1.157 55.946 54.840 -0.085 0.000 0.757 171 L CB -0.615 41.422 42.059 -0.036 0.000 0.899 171 L HN 0.351 nan 8.230 nan 0.000 0.434 172 N N -0.051 118.634 118.700 -0.024 0.000 2.322 172 N HA -0.005 4.753 4.740 0.029 0.000 0.194 172 N C 0.388 175.894 175.510 -0.007 0.000 1.126 172 N CA 0.204 53.249 53.050 -0.008 0.000 0.845 172 N CB 0.063 38.550 38.487 0.000 0.000 0.976 172 N HN 0.256 nan 8.380 nan 0.000 0.475 173 K N 2.245 122.637 120.400 -0.013 0.000 2.451 173 K HA 0.074 4.412 4.320 0.029 0.000 0.280 173 K C -2.435 174.177 176.600 0.020 0.000 1.020 173 K CA -1.140 55.154 56.287 0.012 0.000 1.008 173 K CB 0.468 32.987 32.500 0.033 0.000 0.917 173 K HN -0.123 nan 8.250 nan 0.000 0.478 174 P HA 0.010 nan 4.420 nan 0.000 0.264 174 P C 0.052 177.365 177.300 0.022 0.000 1.193 174 P CA 0.709 63.819 63.100 0.017 0.000 0.763 174 P CB 0.739 32.449 31.700 0.016 0.000 0.810 175 G N 2.167 110.973 108.800 0.010 0.000 2.153 175 G HA2 -0.282 3.695 3.960 0.029 0.000 0.252 175 G HA3 -0.282 3.695 3.960 0.029 0.000 0.252 175 G C 0.035 174.938 174.900 0.005 0.000 0.994 175 G CA -0.298 44.803 45.100 0.002 0.000 0.698 175 G HN 0.601 nan 8.290 nan 0.000 0.521 176 L N 0.163 121.401 121.223 0.025 0.000 2.615 176 L HA 0.356 4.714 4.340 0.029 0.000 0.284 176 L C 1.486 178.347 176.870 -0.014 0.000 1.237 176 L CA 1.879 56.754 54.840 0.059 0.000 0.905 176 L CB 0.552 42.639 42.059 0.047 0.000 1.149 176 L HN 0.299 nan 8.230 nan 0.000 0.499 177 K N 3.392 123.755 120.400 -0.061 0.000 2.240 177 K HA 0.110 4.448 4.320 0.029 0.000 0.202 177 K C -0.641 175.649 176.600 -0.517 0.000 1.053 177 K CA 0.250 56.320 56.287 -0.362 0.000 0.973 177 K CB 0.304 32.481 32.500 -0.538 0.000 0.924 177 K HN 0.569 nan 8.250 nan 0.000 0.477 178 Y N 1.606 122.017 120.300 0.185 0.000 2.361 178 Y HA 0.346 4.913 4.550 0.028 0.000 0.337 178 Y C -0.623 175.491 175.900 0.357 0.000 0.965 178 Y CA -1.215 57.005 58.100 0.200 0.000 1.091 178 Y CB 1.540 40.075 38.460 0.125 0.000 1.182 178 Y HN -0.215 nan 8.280 nan 0.000 0.450 179 K N 4.062 124.661 120.400 0.333 0.000 2.319 179 K HA 0.213 4.550 4.320 0.029 0.000 0.265 179 K C -2.520 174.240 176.600 0.267 0.000 1.000 179 K CA -1.535 54.864 56.287 0.187 0.000 0.943 179 K CB 0.095 32.634 32.500 0.064 0.000 0.950 179 K HN 0.297 nan 8.250 nan 0.000 0.485 180 P HA -0.065 nan 4.420 nan 0.000 0.268 180 P C -0.441 176.887 177.300 0.045 0.000 1.204 180 P CA 0.272 63.381 63.100 0.015 0.000 0.768 180 P CB 0.935 32.407 31.700 -0.381 0.000 0.842 181 A N 3.215 126.095 122.820 0.101 0.000 1.975 181 A HA 0.141 4.479 4.320 0.029 0.000 0.215 181 A C 0.661 178.251 177.584 0.010 0.000 1.170 181 A CA 1.323 53.393 52.037 0.055 0.000 0.656 181 A CB -0.001 19.048 19.000 0.082 0.000 0.821 181 A HN 0.424 nan 8.150 nan 0.000 0.449 182 V N 0.105 120.019 119.914 -0.001 0.000 2.971 182 V HA 0.378 4.516 4.120 0.029 0.000 0.309 182 V C -1.520 174.532 176.094 -0.069 0.000 1.130 182 V CA -0.976 61.311 62.300 -0.022 0.000 0.964 182 V CB 2.059 33.891 31.823 0.016 0.000 1.029 182 V HN 0.390 nan 8.190 nan 0.000 0.427 183 N N 2.878 121.538 118.700 -0.068 0.000 2.443 183 N HA 0.309 5.067 4.740 0.029 0.000 0.269 183 N C -0.794 174.703 175.510 -0.023 0.000 0.985 183 N CA -0.361 52.643 53.050 -0.078 0.000 0.921 183 N CB 1.854 40.304 38.487 -0.062 0.000 1.195 183 N HN 0.801 nan 8.380 nan 0.000 0.492 184 Q N 4.752 124.551 119.800 -0.001 0.000 2.331 184 Q HA 0.490 4.847 4.340 0.029 0.000 0.257 184 Q C -0.603 175.466 176.000 0.115 0.000 0.957 184 Q CA -0.557 55.294 55.803 0.080 0.000 0.923 184 Q CB 0.537 29.341 28.738 0.111 0.000 1.212 184 Q HN 0.739 nan 8.270 nan 0.000 0.443 185 I N -0.258 120.314 120.570 0.005 0.000 2.969 185 I HA 0.552 4.740 4.170 0.029 0.000 0.307 185 I C -0.724 174.920 176.117 -0.788 0.000 1.149 185 I CA -1.233 59.925 61.300 -0.236 0.000 1.008 185 I CB 2.108 40.031 38.000 -0.128 0.000 1.232 185 I HN 0.543 nan 8.210 nan 0.000 0.435 186 E N 2.463 121.898 120.200 -1.275 0.000 2.376 186 E HA 0.311 4.678 4.350 0.029 0.000 0.266 186 E C -1.478 174.822 176.600 -0.499 0.000 1.009 186 E CA -0.178 55.552 56.400 -1.116 0.000 0.902 186 E CB 1.034 30.351 29.700 -0.640 0.000 0.972 186 E HN 0.738 nan 8.360 nan 0.000 0.439 187 C N 5.450 124.554 119.300 -0.326 0.000 3.046 187 C HA 0.592 5.069 4.460 0.029 0.000 0.388 187 C C -1.800 173.110 174.990 -0.135 0.000 1.041 187 C CA -0.354 58.485 59.018 -0.297 0.000 1.241 187 C CB 0.083 27.704 27.740 -0.198 0.000 1.638 187 C HN 1.067 nan 8.230 nan 0.000 0.539 188 H N 2.261 121.401 119.070 0.117 0.000 2.887 188 H HA 0.470 5.043 4.556 0.029 0.000 0.290 188 H C -3.015 172.481 175.328 0.280 0.000 1.429 188 H CA -1.193 54.977 56.048 0.204 0.000 1.137 188 H CB -0.053 29.799 29.762 0.150 0.000 1.824 188 H HN 0.078 nan 8.280 nan 0.000 0.520 189 P HA -0.104 nan 4.420 nan 0.000 0.223 189 P C 0.163 177.727 177.300 0.440 0.000 1.144 189 P CA 1.361 64.633 63.100 0.286 0.000 0.783 189 P CB -0.019 31.682 31.700 0.002 0.000 0.771 190 Y N -2.076 118.606 120.300 0.638 0.000 2.457 190 Y HA 0.378 4.945 4.550 0.029 0.000 0.263 190 Y C 0.949 177.086 175.900 0.394 0.000 1.164 190 Y CA -0.627 57.794 58.100 0.534 0.000 1.274 190 Y CB -0.049 38.769 38.460 0.598 0.000 1.097 190 Y HN -0.152 nan 8.280 nan 0.000 0.523 191 L N 0.432 121.768 121.223 0.189 0.000 2.440 191 L HA 0.262 4.620 4.340 0.029 0.000 0.261 191 L C 0.915 177.705 176.870 -0.132 0.000 1.382 191 L CA 0.103 54.888 54.840 -0.092 0.000 0.871 191 L CB 0.132 41.984 42.059 -0.345 0.000 1.052 191 L HN 0.083 nan 8.230 nan 0.000 0.509 192 T N -2.317 112.241 114.554 0.008 0.000 3.014 192 T HA 0.036 4.404 4.350 0.029 0.000 0.263 192 T C 0.676 175.353 174.700 -0.039 0.000 1.078 192 T CA 0.732 62.849 62.100 0.027 0.000 1.135 192 T CB -0.067 68.872 68.868 0.118 0.000 0.895 192 T HN 0.506 nan 8.240 nan 0.000 0.480 193 Q N 0.168 119.944 119.800 -0.039 0.000 2.504 193 Q HA -0.190 4.168 4.340 0.029 0.000 0.274 193 Q C 0.752 176.728 176.000 -0.040 0.000 1.103 193 Q CA 0.911 56.683 55.803 -0.052 0.000 0.962 193 Q CB -1.882 26.803 28.738 -0.088 0.000 1.322 193 Q HN 0.761 nan 8.270 nan 0.000 0.500 194 E N 0.816 121.001 120.200 -0.025 0.000 2.085 194 E HA -0.205 4.163 4.350 0.029 0.000 0.194 194 E C 1.800 178.387 176.600 -0.023 0.000 0.994 194 E CA 1.486 57.872 56.400 -0.024 0.000 0.801 194 E CB 0.015 29.710 29.700 -0.009 0.000 0.743 194 E HN 0.428 nan 8.360 nan 0.000 0.453 195 K N 0.778 121.162 120.400 -0.027 0.000 2.001 195 K HA -0.153 4.185 4.320 0.029 0.000 0.208 195 K C 2.278 178.870 176.600 -0.014 0.000 1.048 195 K CA 0.745 57.007 56.287 -0.041 0.000 0.932 195 K CB -0.091 32.359 32.500 -0.084 0.000 0.715 195 K HN 0.004 nan 8.250 nan 0.000 0.437 196 L N 1.578 122.800 121.223 -0.002 0.000 2.093 196 L HA -0.066 4.292 4.340 0.029 0.000 0.208 196 L C 1.923 178.839 176.870 0.077 0.000 1.085 196 L CA 1.422 56.300 54.840 0.064 0.000 0.755 196 L CB -0.249 41.846 42.059 0.060 0.000 0.904 196 L HN 0.260 nan 8.230 nan 0.000 0.435 197 I N -0.670 119.908 120.570 0.013 0.000 2.179 197 I HA -0.316 3.871 4.170 0.029 0.000 0.242 197 I C 2.534 178.648 176.117 -0.006 0.000 1.088 197 I CA 1.551 62.842 61.300 -0.015 0.000 1.357 197 I CB -0.326 37.640 38.000 -0.056 0.000 1.051 197 I HN 0.410 nan 8.210 nan 0.000 0.409 198 Q N 0.719 120.523 119.800 0.006 0.000 2.084 198 Q HA -0.288 4.070 4.340 0.029 0.000 0.202 198 Q C 2.164 178.182 176.000 0.030 0.000 0.978 198 Q CA 1.931 57.737 55.803 0.005 0.000 0.844 198 Q CB -0.745 27.998 28.738 0.009 0.000 0.898 198 Q HN 0.548 nan 8.270 nan 0.000 0.426 199 Y N 0.035 120.314 120.300 -0.036 0.000 2.097 199 Y HA -0.264 4.303 4.550 0.028 0.000 0.282 199 Y C 2.224 178.116 175.900 -0.014 0.000 1.152 199 Y CA 1.710 59.800 58.100 -0.017 0.000 1.136 199 Y CB -0.779 37.682 38.460 0.001 0.000 0.975 199 Y HN 0.325 nan 8.280 nan 0.000 0.498 200 C N 0.511 119.761 119.300 -0.083 0.000 2.429 200 C HA -0.228 4.250 4.460 0.029 0.000 0.277 200 C C 2.642 177.520 174.990 -0.186 0.000 1.262 200 C CA 1.511 60.425 59.018 -0.175 0.000 1.733 200 C CB -1.229 26.483 27.740 -0.047 0.000 2.010 200 C HN 0.633 nan 8.230 nan 0.000 0.483 201 Q N 0.890 120.619 119.800 -0.119 0.000 2.124 201 Q HA -0.165 4.192 4.340 0.029 0.000 0.202 201 Q C 2.379 178.307 176.000 -0.121 0.000 0.977 201 Q CA 1.902 57.643 55.803 -0.104 0.000 0.850 201 Q CB -0.334 28.358 28.738 -0.076 0.000 0.901 201 Q HN 0.850 nan 8.270 nan 0.000 0.429 202 S N 0.298 115.913 115.700 -0.140 0.000 2.469 202 S HA -0.072 4.416 4.470 0.029 0.000 0.238 202 S C 1.467 175.961 174.600 -0.177 0.000 0.998 202 S CA 0.780 58.899 58.200 -0.135 0.000 0.957 202 S CB 0.114 63.249 63.200 -0.109 0.000 0.764 202 S HN 0.110 nan 8.310 nan 0.000 0.514 203 K N 0.522 120.771 120.400 -0.251 0.000 2.373 203 K HA 0.312 4.650 4.320 0.029 0.000 0.202 203 K C 1.215 177.724 176.600 -0.152 0.000 1.025 203 K CA 0.492 56.637 56.287 -0.237 0.000 1.115 203 K CB 0.019 32.294 32.500 -0.376 0.000 0.858 203 K HN 0.535 nan 8.250 nan 0.000 0.525 204 G N 2.049 110.775 108.800 -0.123 0.000 2.153 204 G HA2 -0.260 3.718 3.960 0.029 0.000 0.252 204 G HA3 -0.260 3.718 3.960 0.029 0.000 0.252 204 G C 0.086 174.939 174.900 -0.079 0.000 0.994 204 G CA -0.009 45.040 45.100 -0.084 0.000 0.698 204 G HN 0.316 nan 8.290 nan 0.000 0.521 205 I N 1.047 121.555 120.570 -0.105 0.000 2.304 205 I HA 0.321 4.509 4.170 0.029 0.000 0.291 205 I C 0.866 176.937 176.117 -0.077 0.000 1.018 205 I CA -0.951 60.294 61.300 -0.091 0.000 1.260 205 I CB 1.493 39.423 38.000 -0.117 0.000 1.390 205 I HN -0.128 nan 8.210 nan 0.000 0.475 206 V N 7.697 127.576 119.914 -0.058 0.000 2.614 206 V HA 0.113 4.250 4.120 0.029 0.000 0.291 206 V C 0.332 176.397 176.094 -0.048 0.000 1.049 206 V CA -0.335 61.932 62.300 -0.056 0.000 1.038 206 V CB 1.550 33.340 31.823 -0.055 0.000 0.980 206 V HN 0.376 nan 8.190 nan 0.000 0.481 207 V N 4.418 124.302 119.914 -0.050 0.000 2.427 207 V HA 0.358 4.496 4.120 0.029 0.000 0.286 207 V C 0.349 176.427 176.094 -0.026 0.000 1.034 207 V CA -0.335 61.941 62.300 -0.040 0.000 0.893 207 V CB 1.865 33.656 31.823 -0.052 0.000 0.982 207 V HN 0.966 nan 8.190 nan 0.000 0.452 208 T N 4.407 118.966 114.554 0.008 0.000 2.767 208 T HA 0.597 4.964 4.350 0.029 0.000 0.284 208 T C 0.150 174.878 174.700 0.048 0.000 0.973 208 T CA -0.226 61.905 62.100 0.051 0.000 0.996 208 T CB 1.408 70.346 68.868 0.116 0.000 0.927 208 T HN 0.874 nan 8.240 nan 0.000 0.456 209 A N 3.875 126.716 122.820 0.036 0.000 2.269 209 A HA 0.610 4.947 4.320 0.029 0.000 0.302 209 A C -0.360 177.315 177.584 0.152 0.000 1.266 209 A CA -0.664 51.385 52.037 0.019 0.000 0.894 209 A CB -0.301 18.689 19.000 -0.016 0.000 1.147 209 A HN 0.826 nan 8.150 nan 0.000 0.537 210 Y N 0.850 121.215 120.300 0.108 0.000 2.488 210 Y HA 0.572 5.139 4.550 0.028 0.000 0.325 210 Y C 0.580 176.611 175.900 0.217 0.000 1.204 210 Y CA -1.312 56.885 58.100 0.162 0.000 1.229 210 Y CB 0.471 39.037 38.460 0.177 0.000 1.274 210 Y HN 0.762 nan 8.280 nan 0.000 0.493 211 S N 1.255 117.316 115.700 0.600 0.000 3.559 211 S HA -0.133 4.355 4.470 0.029 0.000 0.369 211 S C -1.763 173.054 174.600 0.362 0.000 0.987 211 S CA 0.668 59.150 58.200 0.470 0.000 1.187 211 S CB -1.356 62.191 63.200 0.578 0.000 0.914 211 S HN 0.857 nan 8.310 nan 0.000 0.480 212 P HA -0.008 nan 4.420 nan 0.000 0.226 212 P C 0.921 178.333 177.300 0.187 0.000 1.153 212 P CA 0.754 64.001 63.100 0.244 0.000 0.777 212 P CB -0.025 31.782 31.700 0.178 0.000 0.794 213 L N -1.703 119.599 121.223 0.131 0.000 2.628 213 L HA 0.371 4.729 4.340 0.029 0.000 0.229 213 L C 1.421 178.304 176.870 0.021 0.000 1.137 213 L CA 0.470 55.348 54.840 0.063 0.000 0.909 213 L CB -0.851 41.241 42.059 0.056 0.000 1.137 213 L HN 0.051 nan 8.230 nan 0.000 0.470 214 G N -0.015 108.787 108.800 0.003 0.000 2.143 214 G HA2 -0.339 3.638 3.960 0.029 0.000 0.248 214 G HA3 -0.339 3.638 3.960 0.029 0.000 0.248 214 G C 0.510 175.461 174.900 0.085 0.000 0.991 214 G CA 0.364 45.452 45.100 -0.021 0.000 0.689 214 G HN 0.334 nan 8.290 nan 0.000 0.522 215 S N -0.263 115.484 115.700 0.079 0.000 3.405 215 S HA -0.152 4.335 4.470 0.029 0.000 0.373 215 S C 0.163 174.728 174.600 -0.057 0.000 0.939 215 S CA 1.091 59.300 58.200 0.014 0.000 1.295 215 S CB -0.250 63.004 63.200 0.090 0.000 0.919 215 S HN 0.658 nan 8.310 nan 0.000 0.535 216 P HA -0.099 nan 4.420 nan 0.000 0.221 216 P C 0.837 178.061 177.300 -0.128 0.000 1.145 216 P CA 1.523 64.596 63.100 -0.045 0.000 0.795 216 P CB -0.130 31.556 31.700 -0.024 0.000 0.775 217 D N -0.440 119.835 120.400 -0.208 0.000 2.339 217 D HA -0.048 4.609 4.640 0.029 0.000 0.217 217 D C 0.858 176.884 176.300 -0.456 0.000 1.050 217 D CA -0.209 53.619 54.000 -0.286 0.000 0.856 217 D CB -0.716 39.911 40.800 -0.289 0.000 0.922 217 D HN 0.253 nan 8.370 nan 0.000 0.518 218 R N 1.002 121.165 120.500 -0.561 0.000 2.640 218 R HA 0.089 4.446 4.340 0.029 0.000 0.270 218 R C -1.716 174.131 176.300 -0.755 0.000 1.024 218 R CA -0.735 54.832 56.100 -0.888 0.000 1.085 218 R CB -0.249 29.395 30.300 -1.094 0.000 0.963 218 R HN -0.147 nan 8.270 nan 0.000 0.426 219 P HA -0.078 nan 4.420 nan 0.000 0.226 219 P C 0.206 177.481 177.300 -0.042 0.000 1.153 219 P CA 0.931 63.892 63.100 -0.230 0.000 0.777 219 P CB -0.118 31.578 31.700 -0.007 0.000 0.794 220 W N -1.218 120.129 121.300 0.079 0.000 3.239 220 W HA 0.673 5.352 4.660 0.030 0.000 0.368 220 W C 0.104 176.676 176.519 0.088 0.000 1.154 220 W CA -0.889 56.503 57.345 0.078 0.000 1.860 220 W CB -1.181 28.330 29.460 0.086 0.000 1.094 220 W HN -0.167 nan 8.180 nan 0.000 0.643 221 A N 2.564 125.363 122.820 -0.036 0.000 2.531 221 A HA 0.318 4.656 4.320 0.029 0.000 0.236 221 A C 0.400 178.056 177.584 0.121 0.000 1.062 221 A CA 0.230 52.300 52.037 0.056 0.000 0.760 221 A CB 0.275 19.259 19.000 -0.028 0.000 0.995 221 A HN 0.191 nan 8.150 nan 0.000 0.501 222 K N 1.997 122.493 120.400 0.160 0.000 2.328 222 K HA 0.571 4.909 4.320 0.029 0.000 0.246 222 K C -2.710 173.946 176.600 0.093 0.000 0.955 222 K CA -1.880 54.481 56.287 0.124 0.000 0.817 222 K CB 0.971 33.558 32.500 0.145 0.000 1.208 222 K HN 0.440 nan 8.250 nan 0.000 0.432 226 P HA 0.242 nan 4.420 nan 0.000 0.269 226 P C -0.641 176.458 177.300 -0.335 0.000 1.215 226 P CA -0.270 62.444 63.100 -0.643 0.000 0.780 226 P CB 0.692 31.648 31.700 -1.240 0.000 0.898 227 S N 1.655 117.319 115.700 -0.061 0.000 2.733 227 S HA 0.268 4.756 4.470 0.029 0.000 0.307 227 S C 1.123 175.764 174.600 0.069 0.000 1.127 227 S CA -0.762 57.460 58.200 0.037 0.000 1.097 227 S CB -0.130 63.070 63.200 0.000 0.000 1.003 227 S HN 0.327 nan 8.310 nan 0.000 0.477 228 L N 4.369 125.593 121.223 0.002 0.000 2.012 228 L HA -0.119 4.238 4.340 0.029 0.000 0.210 228 L C 2.125 178.946 176.870 -0.081 0.000 1.073 228 L CA 1.545 56.277 54.840 -0.179 0.000 0.748 228 L CB -0.388 41.501 42.059 -0.284 0.000 0.891 228 L HN 0.657 nan 8.230 nan 0.000 0.431 229 L N -0.740 120.459 121.223 -0.039 0.000 2.275 229 L HA -0.145 4.212 4.340 0.029 0.000 0.215 229 L C 2.006 178.863 176.870 -0.023 0.000 1.119 229 L CA 0.744 55.569 54.840 -0.025 0.000 0.790 229 L CB -0.248 41.804 42.059 -0.011 0.000 0.919 229 L HN 0.269 nan 8.230 nan 0.000 0.443 230 E N -0.925 119.263 120.200 -0.021 0.000 2.481 230 E HA 0.032 4.400 4.350 0.029 0.000 0.198 230 E C -0.015 176.566 176.600 -0.032 0.000 1.027 230 E CA 0.011 56.397 56.400 -0.024 0.000 0.900 230 E CB -0.005 29.682 29.700 -0.022 0.000 0.993 230 E HN 0.245 nan 8.360 nan 0.000 0.482 231 D N 1.711 122.090 120.400 -0.036 0.000 2.383 231 D HA 0.022 4.679 4.640 0.029 0.000 0.252 231 D C -1.723 174.534 176.300 -0.072 0.000 1.166 231 D CA -1.939 52.028 54.000 -0.055 0.000 0.879 231 D CB 1.753 42.520 40.800 -0.054 0.000 1.164 231 D HN -0.158 nan 8.370 nan 0.000 0.462 232 P HA -0.063 nan 4.420 nan 0.000 0.218 232 P C 1.043 178.304 177.300 -0.064 0.000 1.149 232 P CA 1.096 64.158 63.100 -0.063 0.000 0.817 232 P CB 0.304 31.967 31.700 -0.061 0.000 0.785 233 R N -0.981 119.458 120.500 -0.102 0.000 2.119 233 R HA 0.085 4.442 4.340 0.029 0.000 0.222 233 R C 2.240 178.555 176.300 0.026 0.000 1.088 233 R CA 0.933 56.995 56.100 -0.063 0.000 0.984 233 R CB -0.617 29.548 30.300 -0.224 0.000 0.884 233 R HN 0.248 nan 8.270 nan 0.000 0.447 234 I N 0.881 121.445 120.570 -0.009 0.000 2.406 234 I HA -0.180 4.008 4.170 0.029 0.000 0.249 234 I C 1.858 177.985 176.117 0.016 0.000 1.122 234 I CA 1.149 62.470 61.300 0.036 0.000 1.431 234 I CB -0.193 37.804 38.000 -0.006 0.000 1.087 234 I HN 0.057 nan 8.210 nan 0.000 0.424 235 K N 1.355 121.750 120.400 -0.007 0.000 2.103 235 K HA -0.157 4.181 4.320 0.029 0.000 0.207 235 K C 2.283 178.886 176.600 0.004 0.000 1.048 235 K CA 1.586 57.869 56.287 -0.006 0.000 0.930 235 K CB -0.289 32.201 32.500 -0.017 0.000 0.716 235 K HN 0.316 nan 8.250 nan 0.000 0.444 236 A N 1.360 124.186 122.820 0.010 0.000 1.902 236 A HA -0.140 4.198 4.320 0.029 0.000 0.217 236 A C 2.124 179.727 177.584 0.032 0.000 1.181 236 A CA 1.267 53.312 52.037 0.014 0.000 0.623 236 A CB -0.553 18.457 19.000 0.017 0.000 0.818 236 A HN 0.177 nan 8.150 nan 0.000 0.443 237 I N -0.223 120.385 120.570 0.064 0.000 2.226 237 I HA -0.284 3.903 4.170 0.029 0.000 0.245 237 I C 2.978 179.185 176.117 0.151 0.000 1.100 237 I CA 0.993 62.363 61.300 0.116 0.000 1.374 237 I CB -0.356 37.717 38.000 0.121 0.000 1.057 237 I HN 0.364 nan 8.210 nan 0.000 0.413 238 A N 0.873 123.738 122.820 0.075 0.000 1.883 238 A HA -0.220 4.117 4.320 0.029 0.000 0.217 238 A C 2.568 180.157 177.584 0.009 0.000 1.186 238 A CA 2.068 54.125 52.037 0.033 0.000 0.624 238 A CB -0.975 18.023 19.000 -0.004 0.000 0.822 238 A HN 0.433 nan 8.150 nan 0.000 0.444 239 A N -0.289 122.530 122.820 -0.002 0.000 1.908 239 A HA -0.211 4.126 4.320 0.029 0.000 0.218 239 A C 2.141 179.701 177.584 -0.040 0.000 1.181 239 A CA 2.152 54.175 52.037 -0.024 0.000 0.627 239 A CB -0.505 18.482 19.000 -0.021 0.000 0.818 239 A HN 0.590 nan 8.150 nan 0.000 0.445 240 K N -1.230 119.141 120.400 -0.048 0.000 2.103 240 K HA -0.194 4.143 4.320 0.029 0.000 0.207 240 K C 1.395 177.859 176.600 -0.226 0.000 1.048 240 K CA 1.563 57.769 56.287 -0.135 0.000 0.930 240 K CB -0.237 32.158 32.500 -0.175 0.000 0.716 240 K HN 0.667 nan 8.250 nan 0.000 0.444 241 H N 0.265 119.294 119.070 -0.067 0.000 2.539 241 H HA 0.107 4.681 4.556 0.029 0.000 0.269 241 H C -0.288 174.929 175.328 -0.184 0.000 0.980 241 H CA 0.510 56.491 56.048 -0.112 0.000 1.152 241 H CB -0.019 29.653 29.762 -0.149 0.000 1.407 241 H HN 0.357 nan 8.280 nan 0.000 0.564 242 N N 1.460 120.120 118.700 -0.067 0.000 2.727 242 N HA -0.160 4.597 4.740 0.029 0.000 0.249 242 N C -0.673 174.745 175.510 -0.153 0.000 1.048 242 N CA 0.475 53.473 53.050 -0.088 0.000 0.714 242 N CB -0.219 38.228 38.487 -0.068 0.000 0.959 242 N HN 0.211 nan 8.380 nan 0.000 0.544 243 K N -0.312 119.972 120.400 -0.193 0.000 2.395 243 K HA 0.521 4.859 4.320 0.029 0.000 0.245 243 K C 0.575 177.092 176.600 -0.137 0.000 1.017 243 K CA -0.550 55.576 56.287 -0.268 0.000 0.852 243 K CB 0.958 33.082 32.500 -0.626 0.000 1.311 243 K HN 0.159 nan 8.250 nan 0.000 0.452 244 T N -2.722 111.774 114.554 -0.098 0.000 2.849 244 T HA 0.032 4.399 4.350 0.029 0.000 0.284 244 T C 1.367 176.053 174.700 -0.023 0.000 1.004 244 T CA 0.034 62.110 62.100 -0.041 0.000 1.021 244 T CB 0.989 69.849 68.868 -0.013 0.000 1.013 244 T HN 0.530 nan 8.240 nan 0.000 0.527 245 T N 0.498 115.047 114.554 -0.009 0.000 2.746 245 T HA -0.096 4.272 4.350 0.029 0.000 0.267 245 T C 2.221 176.933 174.700 0.020 0.000 1.039 245 T CA 1.771 63.872 62.100 0.002 0.000 1.142 245 T CB -1.113 67.751 68.868 -0.007 0.000 0.866 245 T HN 0.800 nan 8.240 nan 0.000 0.444 246 A N 0.756 123.592 122.820 0.026 0.000 1.908 246 A HA -0.158 4.180 4.320 0.029 0.000 0.218 246 A C 2.278 179.905 177.584 0.072 0.000 1.181 246 A CA 1.981 54.046 52.037 0.047 0.000 0.627 246 A CB -0.780 18.249 19.000 0.049 0.000 0.818 246 A HN 0.699 nan 8.150 nan 0.000 0.445 247 Q N -0.629 119.214 119.800 0.072 0.000 2.124 247 Q HA -0.113 4.244 4.340 0.029 0.000 0.202 247 Q C 2.132 178.267 176.000 0.225 0.000 0.977 247 Q CA 1.598 57.481 55.803 0.133 0.000 0.850 247 Q CB -0.349 28.440 28.738 0.086 0.000 0.901 247 Q HN 0.501 nan 8.270 nan 0.000 0.429 248 V N 1.049 121.058 119.914 0.158 0.000 2.343 248 V HA -0.262 3.876 4.120 0.029 0.000 0.247 248 V C 2.124 178.296 176.094 0.130 0.000 1.051 248 V CA 1.563 63.962 62.300 0.165 0.000 1.036 248 V CB -0.460 31.410 31.823 0.078 0.000 0.654 248 V HN 0.365 nan 8.190 nan 0.000 0.451 249 L N -0.902 120.381 121.223 0.101 0.000 2.191 249 L HA -0.149 4.208 4.340 0.029 0.000 0.212 249 L C 2.213 179.177 176.870 0.158 0.000 1.103 249 L CA 1.426 56.344 54.840 0.130 0.000 0.769 249 L CB -0.391 41.720 42.059 0.087 0.000 0.908 249 L HN 0.303 nan 8.230 nan 0.000 0.438 250 I N -0.952 119.679 120.570 0.102 0.000 2.400 250 I HA -0.172 4.015 4.170 0.029 0.000 0.248 250 I C 2.684 178.778 176.117 -0.039 0.000 1.109 250 I CA 0.487 61.811 61.300 0.040 0.000 1.425 250 I CB -0.093 37.921 38.000 0.023 0.000 1.094 250 I HN 0.118 nan 8.210 nan 0.000 0.425 251 R N 1.090 121.559 120.500 -0.052 0.000 2.115 251 R HA -0.198 4.159 4.340 0.029 0.000 0.230 251 R C 2.149 178.394 176.300 -0.091 0.000 1.111 251 R CA 1.413 57.385 56.100 -0.213 0.000 0.976 251 R CB -0.805 29.255 30.300 -0.400 0.000 0.870 251 R HN 0.251 nan 8.270 nan 0.000 0.445 252 F N 2.442 122.318 119.950 -0.125 0.000 2.043 252 F HA -0.109 4.436 4.527 0.029 0.000 0.297 252 F C -1.012 174.731 175.800 -0.095 0.000 1.121 252 F CA 1.421 59.365 58.000 -0.094 0.000 1.199 252 F CB -1.207 37.768 39.000 -0.043 0.000 0.968 252 F HN 0.092 nan 8.300 nan 0.000 0.478 253 P HA -0.185 nan 4.420 nan 0.000 0.218 253 P C 2.007 179.157 177.300 -0.251 0.000 1.149 253 P CA 1.976 64.856 63.100 -0.367 0.000 0.817 253 P CB -0.377 31.201 31.700 -0.203 0.000 0.785 254 M N -0.413 119.065 119.600 -0.205 0.000 2.106 254 M HA -0.192 4.305 4.480 0.029 0.000 0.259 254 M C 2.237 178.420 176.300 -0.195 0.000 1.068 254 M CA 1.908 57.083 55.300 -0.208 0.000 1.100 254 M CB -0.939 31.485 32.600 -0.294 0.000 1.351 254 M HN -0.025 nan 8.290 nan 0.000 0.404 255 Q N -0.300 119.381 119.800 -0.197 0.000 2.482 255 Q HA -0.023 4.334 4.340 0.029 0.000 0.209 255 Q C 1.181 177.090 176.000 -0.152 0.000 0.961 255 Q CA 0.473 56.181 55.803 -0.158 0.000 0.945 255 Q CB 0.090 28.753 28.738 -0.126 0.000 1.012 255 Q HN 0.507 nan 8.270 nan 0.000 0.515 256 R N 0.358 120.735 120.500 -0.204 0.000 2.388 256 R HA 0.066 4.424 4.340 0.029 0.000 0.247 256 R C 0.175 176.384 176.300 -0.150 0.000 0.931 256 R CA -0.016 55.965 56.100 -0.198 0.000 1.082 256 R CB 0.030 30.150 30.300 -0.300 0.000 1.135 256 R HN 0.154 nan 8.270 nan 0.000 0.525 257 N N 0.477 119.099 118.700 -0.129 0.000 2.741 257 N HA -0.170 4.588 4.740 0.029 0.000 0.251 257 N C -0.859 174.590 175.510 -0.101 0.000 1.112 257 N CA 0.606 53.594 53.050 -0.102 0.000 0.750 257 N CB -1.058 37.379 38.487 -0.084 0.000 1.119 257 N HN 0.209 nan 8.380 nan 0.000 0.561 258 L N -0.366 120.785 121.223 -0.121 0.000 2.421 258 L HA 0.478 4.836 4.340 0.029 0.000 0.263 258 L C 0.930 177.756 176.870 -0.073 0.000 1.122 258 L CA -1.073 53.707 54.840 -0.100 0.000 0.804 258 L CB 0.880 42.862 42.059 -0.128 0.000 1.150 258 L HN -0.183 nan 8.230 nan 0.000 0.457 259 V N 1.845 121.739 119.914 -0.033 0.000 2.686 259 V HA 0.416 4.554 4.120 0.029 0.000 0.295 259 V C -0.004 176.112 176.094 0.037 0.000 1.057 259 V CA -0.415 61.896 62.300 0.019 0.000 1.012 259 V CB 1.995 33.852 31.823 0.055 0.000 1.006 259 V HN 0.480 nan 8.190 nan 0.000 0.477 260 V N 5.701 125.649 119.914 0.056 0.000 2.888 260 V HA 0.620 4.758 4.120 0.029 0.000 0.309 260 V C -0.638 175.503 176.094 0.079 0.000 1.114 260 V CA -0.546 61.791 62.300 0.061 0.000 0.940 260 V CB 2.101 33.935 31.823 0.018 0.000 1.021 260 V HN 0.806 nan 8.190 nan 0.000 0.426 261 I N 3.925 124.560 120.570 0.109 0.000 2.956 261 I HA 0.537 4.725 4.170 0.029 0.000 0.311 261 I C -2.590 173.609 176.117 0.136 0.000 1.436 261 I CA -1.750 59.605 61.300 0.091 0.000 0.872 261 I CB 1.288 39.336 38.000 0.081 0.000 2.099 261 I HN 0.375 nan 8.210 nan 0.000 0.624 262 P HA -0.000 nan 4.420 nan 0.000 0.268 262 P C -0.598 176.770 177.300 0.114 0.000 1.205 262 P CA 0.136 63.320 63.100 0.141 0.000 0.771 262 P CB 1.161 32.950 31.700 0.149 0.000 0.858 263 K N 2.122 122.567 120.400 0.075 0.000 2.156 263 K HA 0.471 4.808 4.320 0.029 0.000 0.271 263 K C -0.898 175.700 176.600 -0.004 0.000 0.995 263 K CA -0.382 55.917 56.287 0.020 0.000 0.890 263 K CB 0.952 33.445 32.500 -0.011 0.000 1.073 263 K HN 0.489 nan 8.250 nan 0.000 0.454 264 S N 2.090 117.772 115.700 -0.030 0.000 2.550 264 S HA 0.350 4.838 4.470 0.029 0.000 0.270 264 S C -0.276 174.287 174.600 -0.062 0.000 1.145 264 S CA -0.518 57.659 58.200 -0.039 0.000 0.852 264 S CB 1.191 64.387 63.200 -0.005 0.000 1.119 264 S HN 0.422 nan 8.310 nan 0.000 0.465 265 V N 0.737 120.616 119.914 -0.059 0.000 3.319 265 V HA 0.463 4.600 4.120 0.029 0.000 0.317 265 V C 0.231 176.299 176.094 -0.042 0.000 1.411 265 V CA -0.047 62.219 62.300 -0.057 0.000 1.112 265 V CB 0.016 31.804 31.823 -0.058 0.000 1.031 265 V HN 0.686 nan 8.190 nan 0.000 0.448 266 T N 3.512 118.048 114.554 -0.031 0.000 2.738 266 T HA 0.380 4.748 4.350 0.029 0.000 0.298 266 T C -1.747 172.948 174.700 -0.007 0.000 0.962 266 T CA -0.718 61.371 62.100 -0.017 0.000 0.972 266 T CB 1.660 70.522 68.868 -0.010 0.000 0.928 266 T HN 0.187 nan 8.240 nan 0.000 0.474 267 P HA -0.123 nan 4.420 nan 0.000 0.216 267 P C 1.232 178.548 177.300 0.025 0.000 1.153 267 P CA 1.037 64.138 63.100 0.002 0.000 0.858 267 P CB 0.284 31.984 31.700 -0.001 0.000 0.789 268 E N -0.856 119.360 120.200 0.026 0.000 2.110 268 E HA -0.135 4.232 4.350 0.029 0.000 0.193 268 E C 2.071 178.706 176.600 0.059 0.000 0.988 268 E CA 1.065 57.489 56.400 0.040 0.000 0.804 268 E CB -0.500 29.217 29.700 0.028 0.000 0.745 268 E HN 0.226 nan 8.360 nan 0.000 0.458 269 R N 0.034 120.564 120.500 0.051 0.000 2.090 269 R HA 0.034 4.392 4.340 0.029 0.000 0.228 269 R C 2.338 178.708 176.300 0.117 0.000 1.110 269 R CA 0.938 57.079 56.100 0.069 0.000 0.973 269 R CB -0.338 29.989 30.300 0.045 0.000 0.869 269 R HN 0.175 nan 8.270 nan 0.000 0.440 270 I N 0.840 121.467 120.570 0.095 0.000 2.091 270 I HA -0.341 3.846 4.170 0.029 0.000 0.239 270 I C 2.628 178.931 176.117 0.310 0.000 1.061 270 I CA 1.653 63.036 61.300 0.139 0.000 1.317 270 I CB -0.467 37.523 38.000 -0.016 0.000 1.031 270 I HN 0.214 nan 8.210 nan 0.000 0.401 271 A N -0.106 122.832 122.820 0.197 0.000 1.902 271 A HA -0.266 4.072 4.320 0.029 0.000 0.217 271 A C 2.314 180.042 177.584 0.240 0.000 1.181 271 A CA 1.950 54.119 52.037 0.221 0.000 0.623 271 A CB -0.682 18.396 19.000 0.131 0.000 0.818 271 A HN 0.508 nan 8.150 nan 0.000 0.443 272 E N -0.127 120.180 120.200 0.178 0.000 2.077 272 E HA -0.213 4.154 4.350 0.029 0.000 0.193 272 E C 1.574 178.281 176.600 0.178 0.000 0.989 272 E CA 1.174 57.664 56.400 0.151 0.000 0.800 272 E CB -0.128 29.631 29.700 0.099 0.000 0.746 272 E HN 0.540 nan 8.360 nan 0.000 0.452 273 N N 0.069 118.903 118.700 0.223 0.000 2.272 273 N HA -0.172 4.585 4.740 0.029 0.000 0.185 273 N C 1.314 176.950 175.510 0.211 0.000 1.014 273 N CA 0.713 53.894 53.050 0.218 0.000 0.870 273 N CB -0.348 38.302 38.487 0.271 0.000 0.975 273 N HN 0.202 nan 8.380 nan 0.000 0.433 274 F N 1.315 121.314 119.950 0.082 0.000 2.502 274 F HA 0.067 4.611 4.527 0.029 0.000 0.298 274 F C 0.635 176.499 175.800 0.107 0.000 1.111 274 F CA 0.599 58.577 58.000 -0.037 0.000 1.445 274 F CB 0.183 39.088 39.000 -0.159 0.000 1.081 274 F HN -0.175 nan 8.300 nan 0.000 0.558 275 K N 0.898 121.388 120.400 0.151 0.000 2.502 275 K HA 0.181 4.519 4.320 0.029 0.000 0.244 275 K C 0.383 177.066 176.600 0.138 0.000 1.249 275 K CA 0.094 56.468 56.287 0.145 0.000 1.193 275 K CB 0.155 32.749 32.500 0.156 0.000 1.674 275 K HN 0.181 nan 8.250 nan 0.000 0.302 276 V N -2.964 116.946 119.914 -0.007 0.000 3.330 276 V HA 0.206 4.344 4.120 0.029 0.000 0.309 276 V C 0.708 176.496 176.094 -0.511 0.000 1.481 276 V CA -0.148 62.065 62.300 -0.145 0.000 1.068 276 V CB -0.582 31.054 31.823 -0.313 0.000 0.935 276 V HN 0.293 nan 8.190 nan 0.000 0.453 277 F N 2.488 122.324 119.950 -0.191 0.000 2.746 277 F HA 0.301 4.845 4.527 0.029 0.000 0.297 277 F C 1.778 177.487 175.800 -0.151 0.000 1.113 277 F CA 0.879 58.746 58.000 -0.221 0.000 1.367 277 F CB 0.563 39.434 39.000 -0.215 0.000 1.111 277 F HN 0.399 nan 8.300 nan 0.000 0.590 278 D N -0.353 120.089 120.400 0.070 0.000 2.501 278 D HA 0.050 4.707 4.640 0.029 0.000 0.224 278 D C -0.147 176.256 176.300 0.172 0.000 1.202 278 D CA 0.006 54.073 54.000 0.111 0.000 0.829 278 D CB -0.487 40.400 40.800 0.145 0.000 1.023 278 D HN 0.194 nan 8.370 nan 0.000 0.499 279 F N -0.691 119.239 119.950 -0.034 0.000 2.640 279 F HA 0.776 5.321 4.527 0.029 0.000 0.324 279 F C -0.904 174.855 175.800 -0.069 0.000 1.077 279 F CA -1.204 56.779 58.000 -0.027 0.000 0.965 279 F CB 1.236 40.222 39.000 -0.024 0.000 1.351 279 F HN -0.307 nan 8.300 nan 0.000 0.487 280 E N 1.848 122.036 120.200 -0.021 0.000 2.275 280 E HA 0.410 4.777 4.350 0.029 0.000 0.270 280 E C -1.431 175.123 176.600 -0.077 0.000 0.882 280 E CA -0.755 55.556 56.400 -0.149 0.000 0.758 280 E CB 2.995 32.671 29.700 -0.040 0.000 1.195 280 E HN 0.601 nan 8.360 nan 0.000 0.419 281 L N 2.326 123.442 121.223 -0.178 0.000 2.380 281 L HA 0.142 4.499 4.340 0.029 0.000 0.273 281 L C 1.010 177.896 176.870 0.027 0.000 1.138 281 L CA -0.178 54.606 54.840 -0.094 0.000 0.832 281 L CB 0.603 42.620 42.059 -0.071 0.000 1.124 281 L HN 0.566 nan 8.230 nan 0.000 0.454 282 S N 0.593 116.360 115.700 0.111 0.000 2.608 282 S HA 0.054 4.542 4.470 0.029 0.000 0.261 282 S C 1.292 175.920 174.600 0.047 0.000 1.314 282 S CA -0.202 58.046 58.200 0.081 0.000 0.992 282 S CB 1.328 64.586 63.200 0.096 0.000 0.935 282 S HN 0.755 nan 8.310 nan 0.000 0.564 283 S N 0.161 115.880 115.700 0.032 0.000 2.383 283 S HA -0.281 4.207 4.470 0.029 0.000 0.229 283 S C 1.899 176.512 174.600 0.022 0.000 1.030 283 S CA 1.388 59.602 58.200 0.022 0.000 1.002 283 S CB -0.944 62.264 63.200 0.012 0.000 0.829 283 S HN 0.847 nan 8.310 nan 0.000 0.467 284 Q N 1.043 120.857 119.800 0.023 0.000 2.084 284 Q HA -0.185 4.173 4.340 0.029 0.000 0.202 284 Q C 1.433 177.436 176.000 0.006 0.000 0.978 284 Q CA 1.841 57.652 55.803 0.013 0.000 0.844 284 Q CB -0.288 28.461 28.738 0.019 0.000 0.898 284 Q HN 0.556 nan 8.270 nan 0.000 0.426 285 D N 0.038 120.458 120.400 0.033 0.000 2.104 285 D HA -0.188 4.470 4.640 0.029 0.000 0.194 285 D C 1.939 178.220 176.300 -0.032 0.000 0.994 285 D CA 1.206 55.219 54.000 0.022 0.000 0.830 285 D CB -0.106 40.748 40.800 0.090 0.000 0.959 285 D HN 0.329 nan 8.370 nan 0.000 0.452 286 M N 0.454 120.069 119.600 0.025 0.000 2.086 286 M HA -0.099 4.399 4.480 0.029 0.000 0.261 286 M C 2.268 178.600 176.300 0.054 0.000 1.067 286 M CA 1.221 56.581 55.300 0.100 0.000 1.116 286 M CB -1.365 31.306 32.600 0.119 0.000 1.348 286 M HN -0.043 nan 8.290 nan 0.000 0.407 287 T N 0.433 114.989 114.554 0.003 0.000 2.821 287 T HA -0.099 4.269 4.350 0.029 0.000 0.267 287 T C 1.825 176.452 174.700 -0.122 0.000 1.046 287 T CA 1.841 63.925 62.100 -0.027 0.000 1.139 287 T CB -0.297 68.562 68.868 -0.016 0.000 0.871 287 T HN 0.410 nan 8.240 nan 0.000 0.454 288 T N 2.430 116.883 114.554 -0.169 0.000 2.708 288 T HA 0.037 4.404 4.350 0.029 0.000 0.266 288 T C 1.979 176.230 174.700 -0.747 0.000 1.037 288 T CA 0.883 62.789 62.100 -0.322 0.000 1.146 288 T CB -0.450 68.305 68.868 -0.188 0.000 0.865 288 T HN 0.245 nan 8.240 nan 0.000 0.435 289 L N 0.395 121.241 121.223 -0.630 0.000 2.046 289 L HA -0.041 4.317 4.340 0.029 0.000 0.208 289 L C 2.442 178.964 176.870 -0.580 0.000 1.077 289 L CA 1.063 55.388 54.840 -0.858 0.000 0.747 289 L CB -0.583 40.797 42.059 -1.131 0.000 0.896 289 L HN 0.243 nan 8.230 nan 0.000 0.432 290 L N -0.431 120.671 121.223 -0.202 0.000 2.131 290 L HA -0.195 4.163 4.340 0.029 0.000 0.210 290 L C 2.752 179.600 176.870 -0.038 0.000 1.092 290 L CA 1.388 56.257 54.840 0.047 0.000 0.759 290 L CB -0.563 41.561 42.059 0.108 0.000 0.903 290 L HN 0.406 nan 8.230 nan 0.000 0.435 291 S N -1.238 114.346 115.700 -0.193 0.000 2.507 291 S HA -0.157 4.330 4.470 0.029 0.000 0.235 291 S C 1.571 176.224 174.600 0.088 0.000 0.988 291 S CA 0.506 58.656 58.200 -0.084 0.000 0.944 291 S CB -0.446 62.684 63.200 -0.117 0.000 0.762 291 S HN 0.391 nan 8.310 nan 0.000 0.526 292 Y N 2.019 122.376 120.300 0.096 0.000 2.529 292 Y HA 0.379 4.946 4.550 0.029 0.000 0.290 292 Y C 0.959 177.009 175.900 0.250 0.000 1.177 292 Y CA -1.639 56.562 58.100 0.169 0.000 1.305 292 Y CB -1.618 36.960 38.460 0.197 0.000 1.047 292 Y HN 0.340 nan 8.280 nan 0.000 0.522 293 N N 1.501 120.389 118.700 0.313 0.000 2.412 293 N HA -0.054 4.704 4.740 0.029 0.000 0.254 293 N C 0.629 176.277 175.510 0.231 0.000 1.232 293 N CA 0.490 53.709 53.050 0.282 0.000 0.880 293 N CB 0.489 39.083 38.487 0.178 0.000 1.076 293 N HN -0.036 nan 8.380 nan 0.000 0.458 294 R N 2.022 122.672 120.500 0.250 0.000 2.544 294 R HA 0.177 4.535 4.340 0.029 0.000 0.426 294 R C -0.446 175.979 176.300 0.207 0.000 0.943 294 R CA -0.367 55.833 56.100 0.166 0.000 1.162 294 R CB -0.766 29.565 30.300 0.052 0.000 1.588 294 R HN 0.701 nan 8.270 nan 0.000 0.563 295 N N 0.367 119.194 118.700 0.212 0.000 2.708 295 N HA -0.233 4.525 4.740 0.029 0.000 0.249 295 N C -0.614 175.040 175.510 0.240 0.000 1.097 295 N CA 0.913 54.064 53.050 0.169 0.000 0.710 295 N CB -1.271 37.280 38.487 0.108 0.000 1.032 295 N HN 0.372 nan 8.380 nan 0.000 0.551 296 W N 2.045 123.427 121.300 0.137 0.000 2.416 296 W HA 0.299 4.978 4.660 0.031 0.000 0.318 296 W C 0.561 177.223 176.519 0.238 0.000 1.150 296 W CA -0.740 56.704 57.345 0.166 0.000 1.392 296 W CB 0.324 29.880 29.460 0.161 0.000 1.311 296 W HN -0.006 nan 8.180 nan 0.000 0.436 297 R N 5.842 126.213 120.500 -0.215 0.000 2.246 297 R HA 0.240 4.597 4.340 0.029 0.000 0.332 297 R C 0.902 176.980 176.300 -0.371 0.000 0.974 297 R CA -0.094 55.861 56.100 -0.241 0.000 0.837 297 R CB 1.141 31.304 30.300 -0.228 0.000 1.145 297 R HN 0.596 nan 8.270 nan 0.000 0.467 298 V N 1.688 121.422 119.914 -0.300 0.000 2.649 298 V HA 0.063 4.201 4.120 0.029 0.000 0.248 298 V C 0.685 177.012 176.094 0.389 0.000 1.054 298 V CA 0.460 62.697 62.300 -0.104 0.000 1.073 298 V CB 0.093 31.842 31.823 -0.123 0.000 0.699 298 V HN 0.670 nan 8.190 nan 0.000 0.463 299 C N 2.469 122.008 119.300 0.398 0.000 2.184 299 C HA 0.871 5.349 4.460 0.029 0.000 0.328 299 C C 0.385 175.676 174.990 0.502 0.000 1.081 299 C CA 0.119 59.503 59.018 0.610 0.000 1.533 299 C CB -1.478 26.760 27.740 0.830 0.000 1.905 299 C HN 0.902 nan 8.230 nan 0.000 0.439 300 A N 4.651 127.619 122.820 0.248 0.000 2.609 300 A HA 0.891 5.229 4.320 0.029 0.000 0.291 300 A C -1.868 175.688 177.584 -0.046 0.000 1.096 300 A CA -0.516 51.688 52.037 0.278 0.000 0.684 300 A CB 1.381 20.530 19.000 0.248 0.000 1.282 300 A HN 0.944 nan 8.150 nan 0.000 0.412 301 L N 1.186 122.438 121.223 0.049 0.000 2.661 301 L HA 0.421 4.778 4.340 0.029 0.000 0.263 301 L C 0.159 176.921 176.870 -0.180 0.000 0.956 301 L CA -0.452 54.286 54.840 -0.171 0.000 0.918 301 L CB 1.578 43.512 42.059 -0.208 0.000 1.280 301 L HN 0.835 nan 8.230 nan 0.000 0.416 302 L N 3.115 124.212 121.223 -0.210 0.000 2.042 302 L HA -0.108 4.249 4.340 0.029 0.000 0.210 302 L C 2.233 178.963 176.870 -0.233 0.000 1.076 302 L CA 2.508 57.221 54.840 -0.211 0.000 0.749 302 L CB -0.225 41.740 42.059 -0.158 0.000 0.893 302 L HN 0.908 nan 8.230 nan 0.000 0.432 303 S N -2.588 112.986 115.700 -0.210 0.000 2.442 303 S HA -0.190 4.297 4.470 0.029 0.000 0.236 303 S C 1.761 176.245 174.600 -0.194 0.000 1.007 303 S CA 1.132 59.221 58.200 -0.186 0.000 0.965 303 S CB -1.348 61.745 63.200 -0.178 0.000 0.773 303 S HN 0.551 nan 8.310 nan 0.000 0.504 304 C N 2.206 121.375 119.300 -0.218 0.000 2.906 304 C HA 0.269 4.747 4.460 0.029 0.000 0.274 304 C C 2.817 177.574 174.990 -0.388 0.000 1.257 304 C CA 0.202 59.120 59.018 -0.167 0.000 1.695 304 C CB -1.190 26.578 27.740 0.047 0.000 1.958 304 C HN 0.845 nan 8.230 nan 0.000 0.619 305 T N -0.039 114.108 114.554 -0.679 0.000 2.929 305 T HA -0.139 4.228 4.350 0.029 0.000 0.271 305 T C 1.683 176.158 174.700 -0.376 0.000 1.085 305 T CA 1.802 63.322 62.100 -0.967 0.000 1.125 305 T CB -0.509 67.952 68.868 -0.677 0.000 0.874 305 T HN 0.601 nan 8.240 nan 0.000 0.494 306 S N 0.126 115.701 115.700 -0.209 0.000 2.507 306 S HA -0.070 4.417 4.470 0.029 0.000 0.235 306 S C 0.912 175.497 174.600 -0.026 0.000 0.988 306 S CA -0.123 58.016 58.200 -0.102 0.000 0.944 306 S CB -0.835 62.304 63.200 -0.102 0.000 0.762 306 S HN 0.724 nan 8.310 nan 0.000 0.526 307 H N 3.129 122.163 119.070 -0.061 0.000 2.683 307 H HA 0.199 4.770 4.556 0.024 0.000 0.339 307 H C 1.399 176.744 175.328 0.029 0.000 1.081 307 H CA 0.515 56.567 56.048 0.006 0.000 1.432 307 H CB 1.173 30.978 29.762 0.072 0.000 1.462 307 H HN 0.421 nan 8.280 nan 0.000 0.557 308 K N 2.946 123.359 120.400 0.020 0.000 2.211 308 K HA -0.117 4.221 4.320 0.029 0.000 0.204 308 K C -0.075 176.641 176.600 0.192 0.000 1.047 308 K CA 1.723 58.057 56.287 0.079 0.000 0.935 308 K CB 0.304 32.790 32.500 -0.024 0.000 0.728 308 K HN 0.389 nan 8.250 nan 0.000 0.452 309 D N 0.020 120.676 120.400 0.426 0.000 2.368 309 D HA -0.000 4.657 4.640 0.029 0.000 0.218 309 D C -0.614 175.679 176.300 -0.012 0.000 1.112 309 D CA -0.293 53.779 54.000 0.120 0.000 0.834 309 D CB -0.199 40.620 40.800 0.032 0.000 0.953 309 D HN 0.183 nan 8.370 nan 0.000 0.505 310 Y N 3.220 123.499 120.300 -0.034 0.000 2.717 310 Y HA 0.020 4.586 4.550 0.025 0.000 0.330 310 Y C -1.276 174.508 175.900 -0.193 0.000 1.217 310 Y CA -1.006 57.012 58.100 -0.137 0.000 1.506 310 Y CB 1.032 39.455 38.460 -0.062 0.000 1.268 310 Y HN -0.068 nan 8.280 nan 0.000 0.561 311 P HA -0.028 nan 4.420 nan 0.000 0.239 311 P C -0.328 176.761 177.300 -0.352 0.000 1.188 311 P CA 0.783 63.508 63.100 -0.626 0.000 0.794 311 P CB 0.355 31.589 31.700 -0.776 0.000 0.937 312 F N -0.140 119.705 119.950 -0.175 0.000 2.355 312 F HA 0.442 4.990 4.527 0.035 0.000 0.340 312 F C 1.651 177.542 175.800 0.152 0.000 1.067 312 F CA -0.763 57.260 58.000 0.039 0.000 1.116 312 F CB -0.298 38.747 39.000 0.075 0.000 1.582 312 F HN -0.191 nan 8.300 nan 0.000 0.512 313 H N -3.100 116.201 119.070 0.384 0.000 2.883 313 H HA 0.784 5.357 4.556 0.029 0.000 0.277 313 H C -0.597 174.849 175.328 0.196 0.000 1.451 313 H CA -0.893 55.308 56.048 0.255 0.000 1.157 313 H CB 0.818 30.684 29.762 0.173 0.000 1.851 313 H HN 0.854 nan 8.280 nan 0.000 0.566 314 E N 0.000 120.286 120.200 0.143 0.000 2.725 314 E HA 0.000 4.367 4.350 0.029 0.000 0.291 314 E CA 0.000 nan 56.400 nan 0.000 0.976 314 E CB 0.000 nan 29.700 nan 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440