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 2i17_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 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 A N 2.303 125.160 122.820 0.062 0.000 2.587 2 A HA 0.296 4.634 4.320 0.029 0.000 0.235 2 A C 0.982 178.607 177.584 0.068 0.000 1.044 2 A CA 0.739 52.793 52.037 0.029 0.000 0.754 2 A CB -0.129 18.874 19.000 0.004 0.000 0.968 2 A HN 1.179 nan 8.150 nan 0.000 0.509 3 S N 2.457 118.149 115.700 -0.014 0.000 2.496 3 S HA 0.101 4.588 4.470 0.029 0.000 0.224 3 S C 0.792 175.410 174.600 0.029 0.000 0.996 3 S CA 0.266 58.449 58.200 -0.029 0.000 0.927 3 S CB 0.065 63.121 63.200 -0.240 0.000 0.774 3 S HN 0.738 nan 8.310 nan 0.000 0.524 4 R N -0.131 120.368 120.500 -0.002 0.000 2.807 4 R HA 0.668 5.026 4.340 0.029 0.000 0.276 4 R C -1.439 174.837 176.300 -0.040 0.000 0.979 4 R CA -0.730 55.351 56.100 -0.031 0.000 0.928 4 R CB 1.933 32.210 30.300 -0.040 0.000 1.191 4 R HN 0.265 nan 8.270 nan 0.000 0.471 5 I N 2.025 122.551 120.570 -0.073 0.000 2.530 5 I HA 0.259 4.447 4.170 0.029 0.000 0.297 5 I C -0.981 175.092 176.117 -0.073 0.000 1.011 5 I CA -1.280 59.979 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 0.411 nan 8.210 nan 0.000 0.436 6 L N 7.998 129.192 121.223 -0.048 0.000 2.360 6 L HA 0.382 4.740 4.340 0.029 0.000 0.276 6 L C -0.853 175.998 176.870 -0.033 0.000 1.121 6 L CA 0.344 55.164 54.840 -0.034 0.000 0.845 6 L CB 0.501 42.547 42.059 -0.023 0.000 1.143 6 L HN 0.482 nan 8.230 nan 0.000 0.452 7 L N 4.056 125.268 121.223 -0.019 0.000 2.416 7 L HA 0.356 4.713 4.340 0.029 0.000 0.262 7 L C 1.078 177.951 176.870 0.005 0.000 1.093 7 L CA -0.718 54.119 54.840 -0.005 0.000 0.801 7 L CB 0.725 42.800 42.059 0.027 0.000 1.191 7 L HN 0.747 nan 8.230 nan 0.000 0.459 8 N N 0.383 119.088 118.700 0.009 0.000 2.515 8 N HA -0.143 4.614 4.740 0.029 0.000 0.191 8 N C 0.565 176.095 175.510 0.032 0.000 1.182 8 N CA 0.287 53.347 53.050 0.016 0.000 0.879 8 N CB -0.529 37.965 38.487 0.012 0.000 0.984 8 N HN 0.641 nan 8.380 nan 0.000 0.453 9 N N -0.631 118.086 118.700 0.028 0.000 2.280 9 N HA 0.124 4.881 4.740 0.029 0.000 0.192 9 N C 1.102 176.615 175.510 0.005 0.000 1.109 9 N CA 0.499 53.556 53.050 0.012 0.000 0.855 9 N CB -0.168 38.309 38.487 -0.016 0.000 0.974 9 N HN 0.275 nan 8.380 nan 0.000 0.482 10 G N -0.887 107.920 108.800 0.012 0.000 2.199 10 G HA2 -0.199 3.778 3.960 0.029 0.000 0.254 10 G HA3 -0.199 3.778 3.960 0.029 0.000 0.254 10 G C 0.237 175.145 174.900 0.014 0.000 0.982 10 G CA 0.269 45.374 45.100 0.007 0.000 0.632 10 G HN 0.833 nan 8.290 nan 0.000 0.529 11 A N -0.153 122.687 122.820 0.034 0.000 2.264 11 A HA 0.779 5.117 4.320 0.029 0.000 0.304 11 A C 0.278 177.903 177.584 0.068 0.000 1.100 11 A CA -0.136 51.943 52.037 0.069 0.000 0.839 11 A CB 0.726 19.800 19.000 0.123 0.000 1.121 11 A HN 0.337 nan 8.150 nan 0.000 0.496 12 K N 0.517 120.961 120.400 0.074 0.000 2.182 12 K HA 0.513 4.851 4.320 0.029 0.000 0.262 12 K C -0.892 175.663 176.600 -0.074 0.000 0.957 12 K CA -0.105 56.184 56.287 0.003 0.000 0.842 12 K CB 1.877 34.380 32.500 0.005 0.000 1.099 12 K HN 0.748 nan 8.250 nan 0.000 0.438 13 M N 4.266 123.686 119.600 -0.300 0.000 2.243 13 M HA 0.359 4.857 4.480 0.029 0.000 0.324 13 M C -2.572 173.462 176.300 -0.442 0.000 1.031 13 M CA -2.116 52.692 55.300 -0.819 0.000 0.949 13 M CB 1.773 33.793 32.600 -0.967 0.000 1.615 13 M HN 0.206 nan 8.290 nan 0.000 0.430 14 P HA 0.042 nan 4.420 nan 0.000 0.267 14 P C 0.546 177.889 177.300 0.073 0.000 1.205 14 P CA 0.049 63.137 63.100 -0.021 0.000 0.765 14 P CB 0.173 31.959 31.700 0.144 0.000 0.828 15 I N 0.776 121.402 120.570 0.093 0.000 2.676 15 I HA 0.025 4.213 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 1.092 62.443 61.300 0.086 0.000 1.473 15 I CB -0.081 37.940 38.000 0.036 0.000 1.096 15 I HN 0.120 nan 8.210 nan 0.000 0.443 16 L N 2.901 124.248 121.223 0.207 0.000 2.275 16 L HA 0.644 5.002 4.340 0.029 0.000 0.288 16 L C 0.316 177.301 176.870 0.192 0.000 1.046 16 L CA 0.232 55.173 54.840 0.167 0.000 0.805 16 L CB 0.933 43.076 42.059 0.140 0.000 1.193 16 L HN 0.286 nan 8.230 nan 0.000 0.426 17 G N 3.261 112.066 108.800 0.007 0.000 2.658 17 G HA2 0.532 4.510 3.960 0.029 0.000 0.292 17 G HA3 0.532 4.510 3.960 0.029 0.000 0.292 17 G C -1.795 173.179 174.900 0.123 0.000 1.320 17 G CA -0.579 44.392 45.100 -0.214 0.000 0.933 17 G HN 0.385 nan 8.290 nan 0.000 0.476 18 L N 1.395 122.673 121.223 0.092 0.000 2.264 18 L HA 0.705 5.063 4.340 0.029 0.000 0.289 18 L C 0.830 177.706 176.870 0.009 0.000 1.044 18 L CA -0.241 54.596 54.840 -0.005 0.000 0.807 18 L CB 0.865 42.772 42.059 -0.254 0.000 1.192 18 L HN 0.647 nan 8.230 nan 0.000 0.425 19 G N 1.985 110.813 108.800 0.046 0.000 2.503 19 G HA2 0.413 4.391 3.960 0.029 0.000 0.257 19 G HA3 0.413 4.391 3.960 0.029 0.000 0.257 19 G C 0.445 175.381 174.900 0.059 0.000 1.214 19 G CA 0.310 45.462 45.100 0.087 0.000 0.839 19 G HN 0.819 nan 8.290 nan 0.000 0.559 20 T N -2.759 111.861 114.554 0.110 0.000 3.087 20 T HA 0.052 4.420 4.350 0.029 0.000 0.283 20 T C 0.147 174.848 174.700 0.002 0.000 0.956 20 T CA -0.503 61.649 62.100 0.087 0.000 0.894 20 T CB -0.067 68.902 68.868 0.170 0.000 1.160 20 T HN 0.449 nan 8.240 nan 0.000 0.532 21 W N 3.920 124.942 121.300 -0.464 0.000 2.308 21 W HA 0.445 5.126 4.660 0.034 0.000 0.324 21 W C 0.553 176.852 176.519 -0.366 0.000 1.387 21 W CA -0.421 56.406 57.345 -0.865 0.000 1.250 21 W CB 0.044 28.844 29.460 -1.101 0.000 1.257 21 W HN 0.441 nan 8.180 nan 0.000 0.554 22 K N 2.006 122.132 120.400 -0.456 0.000 3.548 22 K HA -0.182 4.156 4.320 0.029 0.000 0.296 22 K C 0.316 176.774 176.600 -0.236 0.000 1.324 22 K CA 1.054 57.062 56.287 -0.466 0.000 0.976 22 K CB -1.837 30.198 32.500 -0.774 0.000 1.294 22 K HN 0.362 nan 8.250 nan 0.000 0.464 23 S N 2.615 118.229 115.700 -0.145 0.000 2.465 23 S HA 0.196 4.684 4.470 0.029 0.000 0.280 23 S C -2.170 172.404 174.600 -0.043 0.000 1.232 23 S CA -0.777 57.373 58.200 -0.084 0.000 1.066 23 S CB 0.560 63.733 63.200 -0.046 0.000 0.929 23 S HN 0.001 nan 8.310 nan 0.000 0.494 24 P HA 0.145 nan 4.420 nan 0.000 0.269 24 P C -1.945 175.353 177.300 -0.003 0.000 1.209 24 P CA -1.284 61.802 63.100 -0.023 0.000 0.776 24 P CB 0.121 31.802 31.700 -0.032 0.000 0.876 25 P HA -0.090 nan 4.420 nan 0.000 0.220 25 P C 1.323 178.630 177.300 0.010 0.000 1.148 25 P CA 1.523 64.635 63.100 0.020 0.000 0.803 25 P CB -0.236 31.482 31.700 0.030 0.000 0.782 26 G N -0.914 107.888 108.800 0.003 0.000 2.920 26 G HA2 -0.129 3.849 3.960 0.029 0.000 0.208 26 G HA3 -0.129 3.849 3.960 0.029 0.000 0.208 26 G C 1.237 176.133 174.900 -0.008 0.000 1.159 26 G CA 0.237 45.336 45.100 -0.001 0.000 0.784 26 G HN 0.318 nan 8.290 nan 0.000 0.535 27 Q N -1.099 118.694 119.800 -0.012 0.000 2.322 27 Q HA 0.222 4.580 4.340 0.029 0.000 0.250 27 Q C 2.151 178.139 176.000 -0.021 0.000 0.853 27 Q CA -0.116 55.675 55.803 -0.019 0.000 0.951 27 Q CB 0.612 29.333 28.738 -0.028 0.000 1.114 27 Q HN 0.242 nan 8.270 nan 0.000 0.523 28 V N 0.778 120.684 119.914 -0.014 0.000 2.667 28 V HA -0.178 3.960 4.120 0.029 0.000 0.252 28 V C 1.785 177.870 176.094 -0.015 0.000 1.065 28 V CA 2.082 64.374 62.300 -0.014 0.000 1.083 28 V CB -0.117 31.709 31.823 0.005 0.000 0.692 28 V HN 0.388 nan 8.190 nan 0.000 0.468 29 T N -0.076 114.473 114.554 -0.008 0.000 2.674 29 T HA -0.235 4.132 4.350 0.029 0.000 0.265 29 T C 1.759 176.446 174.700 -0.020 0.000 1.039 29 T CA 2.009 64.103 62.100 -0.010 0.000 1.150 29 T CB -0.239 68.627 68.868 -0.004 0.000 0.864 29 T HN 0.708 nan 8.240 nan 0.000 0.427 30 E N 0.929 121.116 120.200 -0.021 0.000 2.110 30 E HA -0.130 4.238 4.350 0.029 0.000 0.193 30 E C 2.376 178.952 176.600 -0.041 0.000 0.988 30 E CA 0.995 57.379 56.400 -0.026 0.000 0.804 30 E CB -0.227 29.460 29.700 -0.023 0.000 0.745 30 E HN 0.465 nan 8.360 nan 0.000 0.458 31 A N 0.527 123.318 122.820 -0.049 0.000 1.883 31 A HA -0.157 4.181 4.320 0.029 0.000 0.217 31 A C 2.405 179.925 177.584 -0.107 0.000 1.186 31 A CA 1.636 53.627 52.037 -0.076 0.000 0.624 31 A CB -0.709 18.245 19.000 -0.077 0.000 0.822 31 A HN 0.238 nan 8.150 nan 0.000 0.444 32 V N -0.005 119.860 119.914 -0.083 0.000 2.427 32 V HA -0.242 3.895 4.120 0.029 0.000 0.248 32 V C 2.421 178.471 176.094 -0.073 0.000 1.051 32 V CA 2.242 64.489 62.300 -0.088 0.000 1.048 32 V CB -0.672 31.124 31.823 -0.045 0.000 0.666 32 V HN 0.537 nan 8.190 nan 0.000 0.456 33 K N -0.177 120.193 120.400 -0.050 0.000 2.032 33 K HA -0.159 4.179 4.320 0.029 0.000 0.209 33 K C 2.099 178.672 176.600 -0.045 0.000 1.048 33 K CA 1.572 57.836 56.287 -0.038 0.000 0.927 33 K CB -0.490 31.995 32.500 -0.026 0.000 0.712 33 K HN 0.309 nan 8.250 nan 0.000 0.441 34 V N 1.420 121.302 119.914 -0.053 0.000 2.295 34 V HA -0.291 3.847 4.120 0.029 0.000 0.246 34 V C 2.374 178.429 176.094 -0.065 0.000 1.049 34 V CA 2.070 64.341 62.300 -0.048 0.000 1.024 34 V CB -0.748 31.049 31.823 -0.043 0.000 0.648 34 V HN 0.398 nan 8.190 nan 0.000 0.447 35 A N -0.038 122.695 122.820 -0.145 0.000 1.883 35 A HA -0.231 4.107 4.320 0.029 0.000 0.217 35 A C 2.181 179.738 177.584 -0.045 0.000 1.186 35 A CA 2.259 54.151 52.037 -0.242 0.000 0.624 35 A CB -0.619 18.023 19.000 -0.596 0.000 0.822 35 A HN 0.514 nan 8.150 nan 0.000 0.444 36 I N -0.205 120.335 120.570 -0.049 0.000 2.226 36 I HA -0.238 3.950 4.170 0.029 0.000 0.245 36 I C 1.786 177.882 176.117 -0.036 0.000 1.100 36 I CA 1.470 62.759 61.300 -0.017 0.000 1.374 36 I CB -0.501 37.493 38.000 -0.010 0.000 1.057 36 I HN 0.256 nan 8.210 nan 0.000 0.413 37 D N 0.420 120.800 120.400 -0.033 0.000 2.182 37 D HA -0.135 4.523 4.640 0.029 0.000 0.201 37 D C 2.030 178.305 176.300 -0.041 0.000 0.986 37 D CA 1.542 55.525 54.000 -0.029 0.000 0.847 37 D CB -0.110 40.679 40.800 -0.018 0.000 0.942 37 D HN 0.380 nan 8.370 nan 0.000 0.467 38 V N -3.857 116.023 119.914 -0.055 0.000 3.647 38 V HA 0.567 4.704 4.120 0.029 0.000 0.279 38 V C 1.314 177.220 176.094 -0.314 0.000 1.314 38 V CA 0.803 63.053 62.300 -0.082 0.000 1.125 38 V CB 0.426 32.255 31.823 0.010 0.000 0.907 38 V HN 0.219 nan 8.190 nan 0.000 0.434 39 G N -1.195 107.366 108.800 -0.397 0.000 2.367 39 G HA2 -0.188 3.790 3.960 0.029 0.000 0.181 39 G HA3 -0.188 3.790 3.960 0.029 0.000 0.181 39 G C -0.238 174.218 174.900 -0.739 0.000 1.000 39 G CA -0.144 44.588 45.100 -0.614 0.000 0.693 39 G HN 0.475 nan 8.290 nan 0.000 0.480 40 Y N 1.238 121.078 120.300 -0.767 0.000 2.597 40 Y HA 0.491 5.058 4.550 0.029 0.000 0.336 40 Y C 1.807 177.674 175.900 -0.054 0.000 1.216 40 Y CA 0.273 58.203 58.100 -0.282 0.000 1.463 40 Y CB 0.642 39.029 38.460 -0.121 0.000 1.303 40 Y HN 0.000 nan 8.280 nan 0.000 0.576 41 R N 0.620 121.272 120.500 0.253 0.000 2.469 41 R HA 0.060 4.417 4.340 0.029 0.000 0.250 41 R C -0.473 176.023 176.300 0.326 0.000 0.909 41 R CA 0.027 56.261 56.100 0.224 0.000 1.050 41 R CB 0.168 30.575 30.300 0.179 0.000 1.256 41 R HN 0.763 nan 8.270 nan 0.000 0.550 42 H N 0.798 120.027 119.070 0.266 0.000 2.547 42 H HA 0.412 4.986 4.556 0.029 0.000 0.342 42 H C -0.933 174.551 175.328 0.260 0.000 1.048 42 H CA -0.644 55.577 56.048 0.288 0.000 1.204 42 H CB 1.130 31.042 29.762 0.249 0.000 1.493 42 H HN -0.202 nan 8.280 nan 0.000 0.511 43 I N 4.390 125.218 120.570 0.430 0.000 2.465 43 I HA 0.113 4.301 4.170 0.029 0.000 0.291 43 I C -0.385 175.912 176.117 0.299 0.000 1.014 43 I CA -0.610 60.825 61.300 0.225 0.000 1.093 43 I CB 1.456 39.541 38.000 0.140 0.000 1.267 43 I HN 0.736 nan 8.210 nan 0.000 0.431 44 D N 5.068 125.586 120.400 0.198 0.000 2.274 44 D HA 0.540 5.197 4.640 0.029 0.000 0.239 44 D C -0.848 175.596 176.300 0.240 0.000 1.104 44 D CA 0.121 54.267 54.000 0.243 0.000 0.840 44 D CB 1.000 41.931 40.800 0.219 0.000 1.100 44 D HN 0.523 nan 8.370 nan 0.000 0.477 45 C N 2.761 122.176 119.300 0.192 0.000 2.973 45 C HA 1.047 5.524 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 -0.591 58.523 59.018 0.161 0.000 1.632 45 C CB 1.001 28.807 27.740 0.110 0.000 2.098 45 C HN 0.801 nan 8.230 nan 0.000 0.469 46 A N -0.811 121.845 122.820 -0.273 0.000 2.594 46 A HA 0.584 4.921 4.320 0.029 0.000 0.296 46 A C -0.070 177.363 177.584 -0.251 0.000 1.061 46 A CA -0.247 51.506 52.037 -0.473 0.000 0.689 46 A CB 0.206 18.523 19.000 -1.139 0.000 1.280 46 A HN 1.075 nan 8.150 nan 0.000 0.406 47 H N 1.361 120.341 119.070 -0.150 0.000 2.352 47 H HA -0.116 4.458 4.556 0.030 0.000 0.299 47 H C 1.609 176.814 175.328 -0.205 0.000 1.097 47 H CA 3.120 59.113 56.048 -0.092 0.000 1.311 47 H CB 0.296 30.034 29.762 -0.039 0.000 1.377 47 H HN 0.465 nan 8.280 nan 0.000 0.504 48 V N 0.195 119.798 119.914 -0.518 0.000 2.913 48 V HA -0.208 3.930 4.120 0.029 0.000 0.260 48 V C 1.274 177.204 176.094 -0.274 0.000 1.098 48 V CA 1.324 63.059 62.300 -0.943 0.000 1.121 48 V CB -0.796 30.137 31.823 -1.484 0.000 0.714 48 V HN 0.515 nan 8.190 nan 0.000 0.487 49 Y N 0.341 120.576 120.300 -0.109 0.000 2.509 49 Y HA 0.047 4.616 4.550 0.031 0.000 0.293 49 Y C 1.867 177.806 175.900 0.065 0.000 1.133 49 Y CA 0.047 58.190 58.100 0.071 0.000 1.283 49 Y CB -0.849 37.707 38.460 0.160 0.000 1.001 49 Y HN 0.483 nan 8.280 nan 0.000 0.555 50 Q N -0.228 119.643 119.800 0.119 0.000 2.460 50 Q HA -0.252 4.105 4.340 0.029 0.000 0.248 50 Q C -0.072 175.991 176.000 0.106 0.000 0.847 50 Q CA 0.841 56.699 55.803 0.093 0.000 1.214 50 Q CB -2.010 26.810 28.738 0.136 0.000 1.523 50 Q HN 0.667 nan 8.270 nan 0.000 0.602 51 N N -1.627 117.152 118.700 0.131 0.000 2.240 51 N HA 0.099 4.856 4.740 0.029 0.000 0.240 51 N C 0.508 176.080 175.510 0.103 0.000 1.277 51 N CA -0.059 53.058 53.050 0.112 0.000 0.873 51 N CB 0.320 38.877 38.487 0.116 0.000 1.222 51 N HN 0.202 nan 8.380 nan 0.000 0.507 52 E N 0.414 120.675 120.200 0.103 0.000 2.150 52 E HA -0.157 4.210 4.350 0.029 0.000 0.193 52 E C 0.980 177.619 176.600 0.065 0.000 0.985 52 E CA 0.765 57.219 56.400 0.089 0.000 0.814 52 E CB -0.038 29.720 29.700 0.096 0.000 0.752 52 E HN 0.345 nan 8.360 nan 0.000 0.466 53 N N 1.336 120.074 118.700 0.064 0.000 2.069 53 N HA -0.199 4.559 4.740 0.029 0.000 0.191 53 N C 1.462 176.993 175.510 0.034 0.000 1.031 53 N CA 1.520 54.597 53.050 0.046 0.000 0.852 53 N CB 0.070 38.586 38.487 0.048 0.000 1.018 53 N HN 0.063 nan 8.380 nan 0.000 0.423 54 E N -0.661 119.562 120.200 0.039 0.000 2.107 54 E HA -0.024 4.344 4.350 0.029 0.000 0.191 54 E C 2.079 178.693 176.600 0.024 0.000 0.982 54 E CA 0.561 56.978 56.400 0.028 0.000 0.809 54 E CB -0.201 29.516 29.700 0.029 0.000 0.756 54 E HN 0.110 nan 8.360 nan 0.000 0.459 55 V N 0.709 120.644 119.914 0.036 0.000 2.287 55 V HA -0.243 3.895 4.120 0.029 0.000 0.248 55 V C 2.273 178.376 176.094 0.016 0.000 1.053 55 V CA 2.106 64.425 62.300 0.030 0.000 1.027 55 V CB -1.130 30.725 31.823 0.054 0.000 0.646 55 V HN 0.459 nan 8.190 nan 0.000 0.447 56 G N -0.422 108.387 108.800 0.015 0.000 2.422 56 G HA2 -0.204 3.773 3.960 0.029 0.000 0.218 56 G HA3 -0.204 3.773 3.960 0.029 0.000 0.218 56 G C 1.668 176.565 174.900 -0.005 0.000 1.146 56 G CA 1.155 46.255 45.100 -0.001 0.000 0.769 56 G HN 0.385 nan 8.290 nan 0.000 0.547 57 V N 1.521 121.436 119.914 0.002 0.000 2.332 57 V HA -0.186 3.952 4.120 0.029 0.000 0.248 57 V C 3.319 179.409 176.094 -0.006 0.000 1.055 57 V CA 2.123 64.422 62.300 -0.002 0.000 1.038 57 V CB -0.880 30.944 31.823 0.003 0.000 0.651 57 V HN 0.492 nan 8.190 nan 0.000 0.450 58 A N -0.080 122.737 122.820 -0.005 0.000 1.877 58 A HA -0.176 4.162 4.320 0.029 0.000 0.216 58 A C 2.176 179.753 177.584 -0.012 0.000 1.186 58 A CA 1.991 54.022 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 -0.496 120.068 120.570 -0.011 0.000 2.163 59 I HA -0.309 3.879 4.170 0.029 0.000 0.243 59 I C 2.726 178.831 176.117 -0.020 0.000 1.085 59 I CA 1.395 62.685 61.300 -0.016 0.000 1.347 59 I CB -0.392 37.595 38.000 -0.023 0.000 1.044 59 I HN 0.300 nan 8.210 nan 0.000 0.408 60 Q N 0.278 120.065 119.800 -0.021 0.000 2.084 60 Q HA -0.244 4.114 4.340 0.029 0.000 0.202 60 Q C 2.048 178.039 176.000 -0.015 0.000 0.978 60 Q CA 1.495 57.285 55.803 -0.022 0.000 0.844 60 Q CB -0.444 28.283 28.738 -0.020 0.000 0.898 60 Q HN 0.429 nan 8.270 nan 0.000 0.426 61 E N 0.755 120.948 120.200 -0.012 0.000 2.077 61 E HA -0.134 4.234 4.350 0.029 0.000 0.193 61 E C 1.589 178.184 176.600 -0.009 0.000 0.989 61 E CA 1.160 57.554 56.400 -0.009 0.000 0.800 61 E CB 0.122 29.817 29.700 -0.008 0.000 0.746 61 E HN 0.034 nan 8.360 nan 0.000 0.452 62 K N 0.015 120.409 120.400 -0.010 0.000 2.148 62 K HA -0.029 4.309 4.320 0.029 0.000 0.204 62 K C 2.240 178.836 176.600 -0.007 0.000 1.050 62 K CA 0.690 56.972 56.287 -0.008 0.000 0.942 62 K CB -0.322 32.173 32.500 -0.008 0.000 0.724 62 K HN 0.274 nan 8.250 nan 0.000 0.446 63 L N 0.345 121.562 121.223 -0.010 0.000 2.056 63 L HA -0.090 4.268 4.340 0.029 0.000 0.207 63 L C 2.763 179.629 176.870 -0.007 0.000 1.078 63 L CA 1.114 55.949 54.840 -0.009 0.000 0.749 63 L CB -0.374 41.675 42.059 -0.017 0.000 0.901 63 L HN 0.146 nan 8.230 nan 0.000 0.433 64 R N 0.416 120.911 120.500 -0.008 0.000 2.152 64 R HA -0.156 4.201 4.340 0.029 0.000 0.232 64 R C 1.732 178.030 176.300 -0.004 0.000 1.117 64 R CA 1.371 57.468 56.100 -0.006 0.000 0.981 64 R CB 0.071 30.367 30.300 -0.007 0.000 0.870 64 R HN 0.458 nan 8.270 nan 0.000 0.451 65 E N -0.290 119.907 120.200 -0.004 0.000 2.452 65 E HA -0.013 4.355 4.350 0.029 0.000 0.197 65 E C -0.230 176.369 176.600 -0.002 0.000 1.022 65 E CA 0.023 56.421 56.400 -0.003 0.000 0.890 65 E CB 0.583 30.281 29.700 -0.004 0.000 0.918 65 E HN 0.277 nan 8.360 nan 0.000 0.496 66 Q N -0.725 119.074 119.800 -0.001 0.000 2.501 66 Q HA -0.152 4.206 4.340 0.029 0.000 0.275 66 Q C 0.881 176.882 176.000 0.001 0.000 1.074 66 Q CA 0.159 55.962 55.803 0.001 0.000 0.974 66 Q CB -2.085 26.654 28.738 0.001 0.000 1.307 66 Q HN 0.148 nan 8.270 nan 0.000 0.513 67 V N -0.989 118.925 119.914 -0.000 0.000 2.515 67 V HA -0.028 4.110 4.120 0.029 0.000 0.250 67 V C 0.912 177.008 176.094 0.003 0.000 1.058 67 V CA 1.757 64.057 62.300 -0.000 0.000 1.064 67 V CB 0.709 32.529 31.823 -0.004 0.000 0.675 67 V HN 0.369 nan 8.190 nan 0.000 0.461 68 V N -0.602 119.315 119.914 0.005 0.000 3.048 68 V HA 0.416 4.554 4.120 0.029 0.000 0.303 68 V C -1.045 175.057 176.094 0.013 0.000 1.214 68 V CA -1.099 61.208 62.300 0.012 0.000 0.984 68 V CB 2.491 34.324 31.823 0.016 0.000 1.054 68 V HN 0.288 nan 8.190 nan 0.000 0.430 69 K N 2.835 123.246 120.400 0.019 0.000 2.118 69 K HA 0.438 4.776 4.320 0.029 0.000 0.264 69 K C 0.730 177.347 176.600 0.028 0.000 1.000 69 K CA -0.662 55.638 56.287 0.022 0.000 0.929 69 K CB 1.257 33.773 32.500 0.026 0.000 1.021 69 K HN 0.621 nan 8.250 nan 0.000 0.463 70 R N 2.335 122.851 120.500 0.026 0.000 2.105 70 R HA -0.193 4.165 4.340 0.029 0.000 0.239 70 R C 1.772 178.115 176.300 0.072 0.000 1.135 70 R CA 2.188 58.302 56.100 0.022 0.000 0.967 70 R CB -0.258 30.053 30.300 0.018 0.000 0.861 70 R HN 0.828 nan 8.270 nan 0.000 0.442 71 E N 0.130 120.386 120.200 0.093 0.000 2.265 71 E HA -0.217 4.151 4.350 0.029 0.000 0.196 71 E C 0.973 177.633 176.600 0.099 0.000 0.996 71 E CA 1.520 57.985 56.400 0.109 0.000 0.832 71 E CB -0.169 29.573 29.700 0.071 0.000 0.756 71 E HN 0.586 nan 8.360 nan 0.000 0.491 72 E N 0.509 120.757 120.200 0.080 0.000 2.442 72 E HA 0.148 4.515 4.350 0.029 0.000 0.195 72 E C 0.402 177.070 176.600 0.114 0.000 1.030 72 E CA -0.073 56.379 56.400 0.086 0.000 0.869 72 E CB 0.283 30.019 29.700 0.059 0.000 0.857 72 E HN 0.262 nan 8.360 nan 0.000 0.505 73 L N 0.574 121.859 121.223 0.103 0.000 2.379 73 L HA 0.355 4.712 4.340 0.029 0.000 0.269 73 L C -0.570 176.394 176.870 0.158 0.000 1.084 73 L CA -0.714 54.199 54.840 0.123 0.000 0.802 73 L CB 0.841 42.930 42.059 0.051 0.000 1.175 73 L HN -0.033 nan 8.230 nan 0.000 0.448 74 F N 3.724 123.712 119.950 0.064 0.000 2.646 74 F HA 0.465 5.009 4.527 0.029 0.000 0.364 74 F C -0.665 175.164 175.800 0.050 0.000 1.137 74 F CA -0.641 57.375 58.000 0.026 0.000 1.085 74 F CB 0.678 39.656 39.000 -0.037 0.000 1.331 74 F HN 0.069 nan 8.300 nan 0.000 0.472 75 I N 6.606 127.099 120.570 -0.129 0.000 2.354 75 I HA 0.410 4.598 4.170 0.029 0.000 0.292 75 I C -0.443 175.645 176.117 -0.048 0.000 0.989 75 I CA -0.944 60.349 61.300 -0.011 0.000 1.188 75 I CB 1.250 39.201 38.000 -0.082 0.000 1.342 75 I HN 0.117 nan 8.210 nan 0.000 0.457 76 V N 5.299 125.289 119.914 0.126 0.000 2.459 76 V HA 0.651 4.788 4.120 0.029 0.000 0.295 76 V C 0.177 176.343 176.094 0.121 0.000 1.029 76 V CA -0.311 62.073 62.300 0.140 0.000 0.874 76 V CB 1.860 33.843 31.823 0.266 0.000 0.985 76 V HN 0.911 nan 8.190 nan 0.000 0.438 77 S N 3.645 119.428 115.700 0.139 0.000 2.806 77 S HA 0.786 5.274 4.470 0.029 0.000 0.306 77 S C -1.500 173.141 174.600 0.068 0.000 1.167 77 S CA -0.814 57.462 58.200 0.128 0.000 0.847 77 S CB 2.055 65.357 63.200 0.171 0.000 1.216 77 S HN 0.722 nan 8.310 nan 0.000 0.532 78 K N 1.016 121.379 120.400 -0.063 0.000 2.525 78 K HA 0.438 4.776 4.320 0.029 0.000 0.254 78 K C -1.744 174.707 176.600 -0.249 0.000 0.934 78 K CA -0.767 55.309 56.287 -0.351 0.000 0.802 78 K CB 1.916 34.137 32.500 -0.466 0.000 1.295 78 K HN 0.430 nan 8.250 nan 0.000 0.433 79 L N 3.411 124.315 121.223 -0.532 0.000 2.361 79 L HA 0.227 4.584 4.340 0.029 0.000 0.278 79 L C -0.245 176.719 176.870 0.157 0.000 1.113 79 L CA 0.015 54.749 54.840 -0.177 0.000 0.849 79 L CB 0.208 42.075 42.059 -0.321 0.000 1.155 79 L HN 0.649 nan 8.230 nan 0.000 0.452 80 W N 5.770 127.163 121.300 0.155 0.000 2.129 80 W HA 0.096 4.780 4.660 0.041 0.000 0.349 80 W C 0.795 177.382 176.519 0.114 0.000 1.279 80 W CA -0.882 56.540 57.345 0.129 0.000 1.306 80 W CB 1.333 30.846 29.460 0.088 0.000 1.140 80 W HN 0.652 nan 8.180 nan 0.000 0.613 81 C N 1.198 119.385 119.300 -1.856 0.000 2.419 81 C HA -0.189 4.289 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 1.806 59.761 59.018 -1.773 0.000 1.770 81 C CB -1.746 24.221 27.740 -2.955 0.000 1.929 81 C HN 0.724 nan 8.230 nan 0.000 0.509 82 T N -3.259 110.905 114.554 -0.649 0.000 3.194 82 T HA 0.031 4.399 4.350 0.029 0.000 0.251 82 T C 0.477 174.909 174.700 -0.447 0.000 1.132 82 T CA 0.630 62.514 62.100 -0.360 0.000 1.028 82 T CB -0.571 68.195 68.868 -0.171 0.000 0.976 82 T HN 0.637 nan 8.240 nan 0.000 0.535 83 Y N -0.660 119.662 120.300 0.036 0.000 2.706 83 Y HA 0.416 4.983 4.550 0.028 0.000 0.255 83 Y C 1.732 177.722 175.900 0.151 0.000 1.163 83 Y CA -1.284 56.880 58.100 0.108 0.000 1.174 83 Y CB -0.305 38.227 38.460 0.121 0.000 1.200 83 Y HN 0.403 nan 8.280 nan 0.000 0.544 84 H N -0.165 118.913 119.070 0.013 0.000 2.524 84 H HA -0.013 4.553 4.556 0.016 0.000 0.282 84 H C 0.246 175.599 175.328 0.043 0.000 1.016 84 H CA 0.127 56.182 56.048 0.013 0.000 1.270 84 H CB 0.476 30.213 29.762 -0.042 0.000 1.394 84 H HN 0.319 nan 8.280 nan 0.000 0.568 85 E N 1.271 121.567 120.200 0.161 0.000 2.437 85 E HA -0.075 4.292 4.350 0.029 0.000 0.263 85 E C 1.332 177.986 176.600 0.090 0.000 1.030 85 E CA 0.074 56.538 56.400 0.107 0.000 0.934 85 E CB 0.804 30.555 29.700 0.086 0.000 0.943 85 E HN 0.234 nan 8.360 nan 0.000 0.444 86 K N 1.886 122.323 120.400 0.062 0.000 2.074 86 K HA -0.161 4.177 4.320 0.029 0.000 0.209 86 K C 1.547 178.173 176.600 0.043 0.000 1.048 86 K CA 1.702 58.014 56.287 0.043 0.000 0.926 86 K CB -0.282 32.238 32.500 0.033 0.000 0.713 86 K HN 0.629 nan 8.250 nan 0.000 0.444 87 G N 0.144 108.974 108.800 0.051 0.000 2.920 87 G HA2 0.023 4.000 3.960 0.029 0.000 0.208 87 G HA3 0.023 4.000 3.960 0.029 0.000 0.208 87 G C 1.133 176.074 174.900 0.069 0.000 1.159 87 G CA 0.003 45.132 45.100 0.049 0.000 0.784 87 G HN 0.231 nan 8.290 nan 0.000 0.535 88 L N -0.429 120.854 121.223 0.099 0.000 2.642 88 L HA 0.154 4.512 4.340 0.029 0.000 0.233 88 L C 2.491 179.440 176.870 0.132 0.000 1.077 88 L CA -0.050 54.882 54.840 0.153 0.000 0.879 88 L CB 0.220 42.428 42.059 0.250 0.000 1.151 88 L HN -0.005 nan 8.230 nan 0.000 0.495 89 V N 0.797 120.770 119.914 0.098 0.000 2.295 89 V HA -0.313 3.825 4.120 0.029 0.000 0.246 89 V C 2.579 178.688 176.094 0.026 0.000 1.049 89 V CA 2.032 64.379 62.300 0.079 0.000 1.024 89 V CB -0.424 31.431 31.823 0.053 0.000 0.648 89 V HN 0.419 nan 8.190 nan 0.000 0.447 90 K N 0.137 120.536 120.400 -0.002 0.000 2.026 90 K HA -0.148 4.189 4.320 0.029 0.000 0.208 90 K C 2.154 178.713 176.600 -0.070 0.000 1.048 90 K CA 1.662 57.921 56.287 -0.046 0.000 0.929 90 K CB -0.603 31.874 32.500 -0.039 0.000 0.713 90 K HN 0.497 nan 8.250 nan 0.000 0.439 91 G N 0.240 109.015 108.800 -0.042 0.000 2.432 91 G HA2 -0.228 3.750 3.960 0.029 0.000 0.219 91 G HA3 -0.228 3.750 3.960 0.029 0.000 0.219 91 G C 1.526 176.342 174.900 -0.141 0.000 1.135 91 G CA 0.853 45.916 45.100 -0.062 0.000 0.767 91 G HN 0.436 nan 8.290 nan 0.000 0.550 92 A N -0.036 122.670 122.820 -0.190 0.000 1.902 92 A HA -0.110 4.227 4.320 0.029 0.000 0.217 92 A C 2.583 180.009 177.584 -0.264 0.000 1.181 92 A CA 1.775 53.567 52.037 -0.408 0.000 0.623 92 A CB -1.214 17.473 19.000 -0.521 0.000 0.818 92 A HN 0.495 nan 8.150 nan 0.000 0.443 93 C N -0.540 118.645 119.300 -0.192 0.000 2.429 93 C HA -0.134 4.344 4.460 0.029 0.000 0.277 93 C C 2.793 177.600 174.990 -0.305 0.000 1.262 93 C CA 1.634 60.415 59.018 -0.395 0.000 1.733 93 C CB -1.457 25.968 27.740 -0.525 0.000 2.010 93 C HN 0.690 nan 8.230 nan 0.000 0.483 94 Q N 0.138 119.812 119.800 -0.210 0.000 2.170 94 Q HA -0.199 4.158 4.340 0.029 0.000 0.203 94 Q C 2.197 178.118 176.000 -0.132 0.000 0.976 94 Q CA 1.689 57.398 55.803 -0.155 0.000 0.858 94 Q CB -0.163 28.510 28.738 -0.109 0.000 0.907 94 Q HN 0.540 nan 8.270 nan 0.000 0.433 95 K N 0.446 120.756 120.400 -0.150 0.000 2.057 95 K HA -0.099 4.239 4.320 0.029 0.000 0.207 95 K C 1.923 178.472 176.600 -0.085 0.000 1.049 95 K CA 1.799 58.016 56.287 -0.118 0.000 0.931 95 K CB -0.623 31.769 32.500 -0.180 0.000 0.714 95 K HN 0.023 nan 8.250 nan 0.000 0.440 96 T N 1.420 115.902 114.554 -0.120 0.000 2.684 96 T HA -0.091 4.277 4.350 0.029 0.000 0.267 96 T C 1.714 176.368 174.700 -0.078 0.000 1.036 96 T CA 1.612 63.679 62.100 -0.055 0.000 1.148 96 T CB -0.240 68.601 68.868 -0.044 0.000 0.863 96 T HN 0.136 nan 8.240 nan 0.000 0.436 97 L N 0.662 121.804 121.223 -0.134 0.000 2.012 97 L HA -0.140 4.218 4.340 0.029 0.000 0.210 97 L C 2.880 179.700 176.870 -0.084 0.000 1.073 97 L CA 1.165 55.928 54.840 -0.128 0.000 0.748 97 L CB -0.595 41.376 42.059 -0.148 0.000 0.891 97 L HN 0.232 nan 8.230 nan 0.000 0.431 98 S N -0.470 115.190 115.700 -0.067 0.000 2.368 98 S HA -0.182 4.306 4.470 0.029 0.000 0.225 98 S C 1.540 176.128 174.600 -0.021 0.000 1.030 98 S CA 1.407 59.582 58.200 -0.041 0.000 0.999 98 S CB -0.291 62.890 63.200 -0.032 0.000 0.844 98 S HN 0.439 nan 8.310 nan 0.000 0.459 99 D N 1.496 121.893 120.400 -0.005 0.000 2.117 99 D HA -0.008 4.650 4.640 0.029 0.000 0.198 99 D C 1.717 178.020 176.300 0.005 0.000 0.982 99 D CA 0.806 54.818 54.000 0.019 0.000 0.828 99 D CB -0.327 40.509 40.800 0.059 0.000 0.967 99 D HN 0.312 nan 8.370 nan 0.000 0.464 100 L N -0.122 121.093 121.223 -0.014 0.000 2.478 100 L HA 0.024 4.381 4.340 0.029 0.000 0.223 100 L C 0.475 177.317 176.870 -0.046 0.000 1.140 100 L CA 0.313 55.137 54.840 -0.027 0.000 0.842 100 L CB -0.252 41.781 42.059 -0.044 0.000 0.953 100 L HN -0.003 nan 8.230 nan 0.000 0.452 101 K N 0.191 120.562 120.400 -0.048 0.000 3.167 101 K HA -0.164 4.174 4.320 0.029 0.000 0.272 101 K C -0.503 176.050 176.600 -0.078 0.000 1.137 101 K CA 0.357 56.613 56.287 -0.051 0.000 0.800 101 K CB -1.794 30.686 32.500 -0.034 0.000 1.253 101 K HN 0.248 nan 8.250 nan 0.000 0.497 102 L N -0.139 121.018 121.223 -0.110 0.000 2.334 102 L HA 0.292 4.649 4.340 0.029 0.000 0.270 102 L C 1.207 177.994 176.870 -0.139 0.000 1.018 102 L CA -0.851 53.888 54.840 -0.169 0.000 0.811 102 L CB 1.101 43.011 42.059 -0.248 0.000 1.271 102 L HN 0.012 nan 8.230 nan 0.000 0.443 103 D N -0.185 120.126 120.400 -0.147 0.000 2.301 103 D HA 0.034 4.692 4.640 0.029 0.000 0.206 103 D C -0.463 175.841 176.300 0.007 0.000 0.979 103 D CA 1.121 55.095 54.000 -0.042 0.000 0.874 103 D CB 0.477 41.300 40.800 0.038 0.000 0.968 103 D HN 0.431 nan 8.370 nan 0.000 0.510 104 Y N -1.236 118.993 120.300 -0.119 0.000 2.597 104 Y HA 0.574 5.141 4.550 0.028 0.000 0.340 104 Y C -1.384 174.415 175.900 -0.169 0.000 1.097 104 Y CA -1.393 56.616 58.100 -0.151 0.000 1.037 104 Y CB 0.766 39.139 38.460 -0.144 0.000 1.305 104 Y HN -0.361 nan 8.280 nan 0.000 0.463 105 L N 2.708 123.874 121.223 -0.095 0.000 2.334 105 L HA 0.360 4.717 4.340 0.029 0.000 0.275 105 L C 0.430 177.262 176.870 -0.063 0.000 1.036 105 L CA -0.633 54.107 54.840 -0.166 0.000 0.807 105 L CB 1.356 43.319 42.059 -0.160 0.000 1.231 105 L HN 0.825 nan 8.230 nan 0.000 0.438 106 D N 1.326 121.559 120.400 -0.278 0.000 2.183 106 D HA 0.003 4.660 4.640 0.029 0.000 0.203 106 D C -0.027 176.012 176.300 -0.435 0.000 0.969 106 D CA 1.415 55.097 54.000 -0.530 0.000 0.842 106 D CB 0.602 40.530 40.800 -1.452 0.000 0.957 106 D HN 0.090 nan 8.370 nan 0.000 0.484 107 L N -0.260 120.814 121.223 -0.248 0.000 2.526 107 L HA 0.330 4.688 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 -0.900 53.934 54.840 -0.010 0.000 0.859 107 L CB 2.165 44.315 42.059 0.150 0.000 1.313 107 L HN -0.227 nan 8.230 nan 0.000 0.406 108 Y N 4.979 125.241 120.300 -0.063 0.000 2.361 108 Y HA 0.749 5.316 4.550 0.028 0.000 0.337 108 Y C -1.517 174.353 175.900 -0.049 0.000 0.965 108 Y CA -0.997 57.061 58.100 -0.069 0.000 1.091 108 Y CB 1.537 39.938 38.460 -0.099 0.000 1.182 108 Y HN 0.582 nan 8.280 nan 0.000 0.450 109 L N 6.596 127.640 121.223 -0.299 0.000 2.334 109 L HA 0.532 4.890 4.340 0.029 0.000 0.273 109 L C -0.374 176.273 176.870 -0.372 0.000 1.013 109 L CA -1.091 53.596 54.840 -0.254 0.000 0.816 109 L CB 2.010 43.955 42.059 -0.189 0.000 1.278 109 L HN 0.535 nan 8.230 nan 0.000 0.431 110 I N 1.844 122.291 120.570 -0.205 0.000 2.494 110 I HA -0.059 4.129 4.170 0.029 0.000 0.289 110 I C 1.320 177.440 176.117 0.005 0.000 1.106 110 I CA 0.207 61.439 61.300 -0.113 0.000 1.369 110 I CB 0.403 38.415 38.000 0.020 0.000 1.410 110 I HN 0.719 nan 8.210 nan 0.000 0.523 111 H N 5.899 124.918 119.070 -0.085 0.000 2.321 111 H HA -0.072 4.502 4.556 0.028 0.000 0.300 111 H C -0.263 174.898 175.328 -0.279 0.000 1.087 111 H CA 1.250 57.237 56.048 -0.102 0.000 1.319 111 H CB 0.427 30.247 29.762 0.096 0.000 1.379 111 H HN 0.531 nan 8.280 nan 0.000 0.501 112 W N -1.279 120.063 121.300 0.069 0.000 3.033 112 W HA 0.277 4.951 4.660 0.023 0.000 0.336 112 W C -1.870 174.618 176.519 -0.051 0.000 1.173 112 W CA -2.206 55.108 57.345 -0.053 0.000 1.185 112 W CB 1.308 30.564 29.460 -0.340 0.000 1.425 112 W HN -0.130 nan 8.180 nan 0.000 0.536 113 P HA -0.013 nan 4.420 nan 0.000 0.245 113 P C 0.321 177.478 177.300 -0.239 0.000 1.212 113 P CA 0.670 63.533 63.100 -0.395 0.000 0.774 113 P CB 0.001 31.070 31.700 -1.052 0.000 0.999 114 T N -2.212 112.134 114.554 -0.346 0.000 2.767 114 T HA 0.610 4.978 4.350 0.029 0.000 0.288 114 T C 0.580 174.744 174.700 -0.893 0.000 0.963 114 T CA -0.755 60.922 62.100 -0.704 0.000 1.019 114 T CB 1.713 70.044 68.868 -0.895 0.000 0.923 114 T HN -0.015 nan 8.240 nan 0.000 0.468 115 G N 2.518 110.991 108.800 -0.544 0.000 2.377 115 G HA2 0.579 4.557 3.960 0.029 0.000 0.299 115 G HA3 0.579 4.557 3.960 0.029 0.000 0.299 115 G C -1.026 173.832 174.900 -0.071 0.000 1.150 115 G CA -0.599 44.093 45.100 -0.680 0.000 0.847 115 G HN 0.568 nan 8.290 nan 0.000 0.501 116 F N -0.125 119.630 119.950 -0.324 0.000 2.575 116 F HA 0.505 5.045 4.527 0.022 0.000 0.330 116 F C 0.665 176.392 175.800 -0.122 0.000 1.056 116 F CA -2.170 55.730 58.000 -0.168 0.000 0.964 116 F CB 1.804 40.676 39.000 -0.213 0.000 1.258 116 F HN 0.391 nan 8.300 nan 0.000 0.484 117 K N 4.197 124.680 120.400 0.138 0.000 2.491 117 K HA 0.066 4.403 4.320 0.029 0.000 0.279 117 K C -2.459 174.162 176.600 0.035 0.000 1.026 117 K CA -0.977 55.344 56.287 0.058 0.000 1.070 117 K CB 0.147 32.669 32.500 0.036 0.000 0.887 117 K HN 0.204 nan 8.250 nan 0.000 0.481 118 P HA 0.193 nan 4.420 nan 0.000 0.272 118 P C -0.114 177.178 177.300 -0.013 0.000 1.223 118 P CA -0.061 63.011 63.100 -0.046 0.000 0.784 118 P CB 1.164 32.847 31.700 -0.028 0.000 0.923 119 G N 0.788 109.574 108.800 -0.022 0.000 2.356 119 G HA2 -0.011 3.967 3.960 0.029 0.000 0.288 119 G HA3 -0.011 3.967 3.960 0.029 0.000 0.288 119 G C 0.219 175.135 174.900 0.027 0.000 1.302 119 G CA -0.560 44.548 45.100 0.015 0.000 0.887 119 G HN 0.293 nan 8.290 nan 0.000 0.521 120 K N 0.019 120.431 120.400 0.020 0.000 2.097 120 K HA 0.026 4.364 4.320 0.029 0.000 0.205 120 K C 0.720 177.271 176.600 -0.082 0.000 1.050 120 K CA 0.896 57.177 56.287 -0.010 0.000 0.938 120 K CB 0.005 32.490 32.500 -0.024 0.000 0.718 120 K HN 0.508 nan 8.250 nan 0.000 0.442 121 E N 0.519 120.706 120.200 -0.021 0.000 2.344 121 E HA -0.009 4.359 4.350 0.029 0.000 0.270 121 E C 0.220 176.928 176.600 0.181 0.000 1.021 121 E CA -0.410 55.991 56.400 0.002 0.000 0.887 121 E CB 0.439 30.178 29.700 0.065 0.000 0.997 121 E HN 0.032 nan 8.360 nan 0.000 0.429 122 F N 1.298 121.353 119.950 0.176 0.000 2.325 122 F HA 0.019 4.562 4.527 0.026 0.000 0.299 122 F C 0.698 176.636 175.800 0.230 0.000 1.090 122 F CA 0.521 58.644 58.000 0.205 0.000 1.392 122 F CB 0.024 38.965 39.000 -0.099 0.000 1.053 122 F HN 0.346 nan 8.300 nan 0.000 0.521 123 F N 1.610 121.819 119.950 0.431 0.000 2.550 123 F HA 0.341 4.889 4.527 0.034 0.000 0.348 123 F C -2.340 173.476 175.800 0.027 0.000 1.219 123 F CA -2.787 55.335 58.000 0.203 0.000 1.203 123 F CB 0.314 39.388 39.000 0.122 0.000 1.436 123 F HN -0.280 nan 8.300 nan 0.000 0.541 124 P HA 0.175 nan 4.420 nan 0.000 0.271 124 P C -0.656 176.627 177.300 -0.028 0.000 1.220 124 P CA 0.241 63.367 63.100 0.044 0.000 0.768 124 P CB 1.474 33.196 31.700 0.037 0.000 0.848 125 L N 2.737 123.952 121.223 -0.014 0.000 2.333 125 L HA 0.397 4.755 4.340 0.029 0.000 0.269 125 L C 0.847 177.695 176.870 -0.038 0.000 1.010 125 L CA -1.110 53.705 54.840 -0.042 0.000 0.818 125 L CB 1.596 43.636 42.059 -0.032 0.000 1.306 125 L HN 0.357 nan 8.230 nan 0.000 0.430 126 D N -0.073 120.297 120.400 -0.050 0.000 2.398 126 D HA 0.021 4.678 4.640 0.029 0.000 0.247 126 D C 0.552 176.831 176.300 -0.035 0.000 1.227 126 D CA -0.396 53.580 54.000 -0.040 0.000 0.980 126 D CB 0.705 41.477 40.800 -0.045 0.000 1.106 126 D HN 0.339 nan 8.370 nan 0.000 0.493 127 E N -0.824 119.359 120.200 -0.029 0.000 2.472 127 E HA -0.096 4.271 4.350 0.029 0.000 0.200 127 E C 1.270 177.853 176.600 -0.029 0.000 1.046 127 E CA 0.753 57.138 56.400 -0.025 0.000 0.871 127 E CB -0.309 29.379 29.700 -0.020 0.000 0.806 127 E HN 0.553 nan 8.360 nan 0.000 0.533 128 S N -1.403 114.276 115.700 -0.035 0.000 2.557 128 S HA 0.301 4.788 4.470 0.029 0.000 0.223 128 S C 1.392 175.963 174.600 -0.048 0.000 0.969 128 S CA 0.504 58.681 58.200 -0.039 0.000 0.927 128 S CB 0.497 63.673 63.200 -0.039 0.000 0.806 128 S HN 0.215 nan 8.310 nan 0.000 0.489 129 G N 1.534 110.303 108.800 -0.052 0.000 2.175 129 G HA2 -0.218 3.760 3.960 0.029 0.000 0.244 129 G HA3 -0.218 3.760 3.960 0.029 0.000 0.244 129 G C -0.254 174.596 174.900 -0.083 0.000 0.982 129 G CA -0.156 44.906 45.100 -0.063 0.000 0.641 129 G HN 0.555 nan 8.290 nan 0.000 0.527 130 N N 0.242 118.891 118.700 -0.084 0.000 2.529 130 N HA 0.379 5.137 4.740 0.029 0.000 0.278 130 N C 0.469 175.906 175.510 -0.122 0.000 1.146 130 N CA -0.145 52.843 53.050 -0.104 0.000 0.980 130 N CB 2.238 40.669 38.487 -0.093 0.000 1.124 130 N HN 0.169 nan 8.380 nan 0.000 0.458 131 V N 2.081 121.894 119.914 -0.169 0.000 2.872 131 V HA -0.014 4.123 4.120 0.029 0.000 0.307 131 V C -0.059 175.919 176.094 -0.192 0.000 1.072 131 V CA -0.146 61.995 62.300 -0.264 0.000 1.148 131 V CB 0.922 32.430 31.823 -0.526 0.000 0.954 131 V HN 0.313 nan 8.190 nan 0.000 0.490 132 V N 9.280 129.088 119.914 -0.177 0.000 2.368 132 V HA 0.295 4.432 4.120 0.029 0.000 0.266 132 V C -2.105 173.965 176.094 -0.039 0.000 1.045 132 V CA -1.437 60.809 62.300 -0.091 0.000 0.899 132 V CB 0.971 32.763 31.823 -0.053 0.000 1.006 132 V HN 0.840 nan 8.190 nan 0.000 0.470 133 P HA 0.218 nan 4.420 nan 0.000 0.272 133 P C -0.295 177.035 177.300 0.049 0.000 1.230 133 P CA -0.110 63.009 63.100 0.031 0.000 0.788 133 P CB 0.626 32.164 31.700 -0.270 0.000 0.949 134 S N -0.410 115.359 115.700 0.115 0.000 2.651 134 S HA 0.388 4.876 4.470 0.029 0.000 0.291 134 S C 0.078 174.703 174.600 0.042 0.000 1.141 134 S CA -0.606 57.628 58.200 0.057 0.000 1.027 134 S CB 0.744 63.977 63.200 0.055 0.000 1.043 134 S HN 0.455 nan 8.310 nan 0.000 0.530 135 D N 0.342 120.756 120.400 0.024 0.000 2.870 135 D HA 0.112 4.770 4.640 0.029 0.000 0.241 135 D C 0.571 176.899 176.300 0.047 0.000 1.234 135 D CA -0.420 53.590 54.000 0.018 0.000 0.844 135 D CB -0.941 39.862 40.800 0.004 0.000 1.051 135 D HN 0.589 nan 8.370 nan 0.000 0.469 136 T N -1.213 113.383 114.554 0.071 0.000 2.897 136 T HA 0.400 4.768 4.350 0.029 0.000 0.294 136 T C 0.147 174.917 174.700 0.117 0.000 1.004 136 T CA -1.014 61.147 62.100 0.102 0.000 1.106 136 T CB 1.406 70.361 68.868 0.144 0.000 0.949 136 T HN 0.307 nan 8.240 nan 0.000 0.520 137 N N 2.262 121.027 118.700 0.108 0.000 2.312 137 N HA 0.328 5.085 4.740 0.029 0.000 0.296 137 N C 0.779 176.359 175.510 0.118 0.000 1.193 137 N CA -1.404 51.707 53.050 0.102 0.000 0.773 137 N CB 0.797 39.325 38.487 0.068 0.000 1.435 137 N HN 0.558 nan 8.380 nan 0.000 0.484 138 I N 0.407 121.041 120.570 0.107 0.000 2.151 138 I HA -0.303 3.885 4.170 0.029 0.000 0.243 138 I C 1.895 178.122 176.117 0.184 0.000 1.080 138 I CA 1.329 62.711 61.300 0.137 0.000 1.339 138 I CB -0.209 37.840 38.000 0.082 0.000 1.039 138 I HN 0.467 nan 8.210 nan 0.000 0.409 139 L N -0.016 121.295 121.223 0.146 0.000 2.046 139 L HA -0.236 4.122 4.340 0.029 0.000 0.208 139 L C 2.133 179.109 176.870 0.177 0.000 1.077 139 L CA 1.266 56.207 54.840 0.168 0.000 0.747 139 L CB -0.791 41.331 42.059 0.106 0.000 0.896 139 L HN 0.282 nan 8.230 nan 0.000 0.432 140 D N -0.595 119.877 120.400 0.121 0.000 2.144 140 D HA -0.123 4.535 4.640 0.029 0.000 0.200 140 D C 2.191 178.541 176.300 0.082 0.000 0.978 140 D CA 1.437 55.492 54.000 0.092 0.000 0.833 140 D CB -0.170 40.673 40.800 0.071 0.000 0.961 140 D HN 0.255 nan 8.370 nan 0.000 0.470 141 T N 0.272 114.879 114.554 0.089 0.000 2.746 141 T HA -0.161 4.207 4.350 0.029 0.000 0.267 141 T C 1.646 176.378 174.700 0.054 0.000 1.039 141 T CA 0.630 62.743 62.100 0.020 0.000 1.142 141 T CB -0.257 68.550 68.868 -0.102 0.000 0.866 141 T HN 0.366 nan 8.240 nan 0.000 0.444 142 W N 1.940 123.228 121.300 -0.019 0.000 2.338 142 W HA -0.156 4.515 4.660 0.019 0.000 0.304 142 W C 2.556 179.080 176.519 0.009 0.000 1.212 142 W CA 1.220 58.560 57.345 -0.009 0.000 1.264 142 W CB -0.410 29.056 29.460 0.011 0.000 1.142 142 W HN 0.304 nan 8.180 nan 0.000 0.512 143 A N 0.851 123.688 122.820 0.029 0.000 1.940 143 A HA -0.136 4.201 4.320 0.029 0.000 0.219 143 A C 2.119 179.629 177.584 -0.123 0.000 1.176 143 A CA 2.654 54.659 52.037 -0.054 0.000 0.631 143 A CB -1.265 17.749 19.000 0.023 0.000 0.814 143 A HN 0.314 nan 8.150 nan 0.000 0.446 144 A N -0.911 121.852 122.820 -0.095 0.000 1.930 144 A HA -0.089 4.249 4.320 0.029 0.000 0.217 144 A C 2.161 179.654 177.584 -0.151 0.000 1.175 144 A CA 1.814 53.799 52.037 -0.088 0.000 0.627 144 A CB -0.456 18.519 19.000 -0.041 0.000 0.815 144 A HN 0.443 nan 8.150 nan 0.000 0.443 145 M N -0.268 119.167 119.600 -0.276 0.000 2.117 145 M HA -0.152 4.346 4.480 0.029 0.000 0.262 145 M C 1.860 177.926 176.300 -0.391 0.000 1.065 145 M CA 1.512 56.588 55.300 -0.374 0.000 1.114 145 M CB -1.501 30.694 32.600 -0.674 0.000 1.361 145 M HN 0.535 nan 8.290 nan 0.000 0.408 146 E N 0.205 120.130 120.200 -0.457 0.000 2.118 146 E HA -0.192 4.176 4.350 0.029 0.000 0.195 146 E C 1.917 178.495 176.600 -0.037 0.000 0.992 146 E CA 1.020 57.316 56.400 -0.172 0.000 0.804 146 E CB -0.127 29.497 29.700 -0.127 0.000 0.741 146 E HN 0.585 nan 8.360 nan 0.000 0.458 147 E N 0.654 120.806 120.200 -0.079 0.000 2.110 147 E HA -0.185 4.183 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 0.735 57.108 56.400 -0.044 0.000 0.804 147 E CB -0.125 29.548 29.700 -0.046 0.000 0.745 147 E HN 0.319 nan 8.360 nan 0.000 0.458 148 L N 0.589 121.755 121.223 -0.094 0.000 2.083 148 L HA -0.171 4.186 4.340 0.029 0.000 0.209 148 L C 2.519 179.315 176.870 -0.124 0.000 1.083 148 L CA 0.662 55.437 54.840 -0.109 0.000 0.752 148 L CB -0.519 41.469 42.059 -0.119 0.000 0.899 148 L HN 0.019 nan 8.230 nan 0.000 0.433 149 V N -0.234 119.591 119.914 -0.149 0.000 2.295 149 V HA -0.292 3.846 4.120 0.029 0.000 0.246 149 V C 1.935 177.946 176.094 -0.139 0.000 1.049 149 V CA 1.940 64.112 62.300 -0.213 0.000 1.024 149 V CB -0.515 31.049 31.823 -0.432 0.000 0.648 149 V HN 0.442 nan 8.190 nan 0.000 0.447 150 D N -0.327 120.047 120.400 -0.043 0.000 2.350 150 D HA -0.095 4.563 4.640 0.029 0.000 0.216 150 D C 1.885 178.166 176.300 -0.033 0.000 0.968 150 D CA 0.759 54.758 54.000 -0.001 0.000 0.894 150 D CB -0.007 40.828 40.800 0.058 0.000 0.909 150 D HN 0.597 nan 8.370 nan 0.000 0.520 151 E N -0.710 119.458 120.200 -0.055 0.000 2.481 151 E HA 0.229 4.597 4.350 0.029 0.000 0.198 151 E C 1.155 177.713 176.600 -0.070 0.000 1.027 151 E CA 0.164 56.530 56.400 -0.057 0.000 0.900 151 E CB 0.773 30.439 29.700 -0.057 0.000 0.993 151 E HN 0.179 nan 8.360 nan 0.000 0.482 152 G N 1.277 110.023 108.800 -0.090 0.000 2.159 152 G HA2 -0.256 3.722 3.960 0.029 0.000 0.256 152 G HA3 -0.256 3.722 3.960 0.029 0.000 0.256 152 G C 0.902 175.750 174.900 -0.086 0.000 0.977 152 G CA 0.210 45.249 45.100 -0.101 0.000 0.652 152 G HN 0.208 nan 8.290 nan 0.000 0.531 153 L N -0.227 120.938 121.223 -0.095 0.000 2.240 153 L HA 0.285 4.642 4.340 0.029 0.000 0.211 153 L C 1.550 178.362 176.870 -0.097 0.000 1.106 153 L CA 2.037 56.816 54.840 -0.100 0.000 0.793 153 L CB -1.176 40.792 42.059 -0.151 0.000 0.927 153 L HN 0.850 nan 8.230 nan 0.000 0.446 154 V N -4.311 115.534 119.914 -0.115 0.000 2.888 154 V HA 0.408 4.545 4.120 0.029 0.000 0.309 154 V C 0.633 176.650 176.094 -0.128 0.000 1.114 154 V CA -0.971 61.267 62.300 -0.103 0.000 0.940 154 V CB 2.505 34.254 31.823 -0.124 0.000 1.021 154 V HN -0.009 nan 8.190 nan 0.000 0.426 155 K N 2.062 122.394 120.400 -0.113 0.000 2.262 155 K HA 0.608 4.946 4.320 0.029 0.000 0.200 155 K C 0.596 177.105 176.600 -0.151 0.000 1.049 155 K CA 1.217 57.405 56.287 -0.166 0.000 0.979 155 K CB 0.747 33.144 32.500 -0.171 0.000 0.773 155 K HN 1.033 nan 8.250 nan 0.000 0.474 156 A N 1.306 124.064 122.820 -0.104 0.000 2.572 156 A HA 0.633 4.970 4.320 0.029 0.000 0.295 156 A C -1.062 176.509 177.584 -0.022 0.000 1.072 156 A CA -0.927 51.077 52.037 -0.055 0.000 0.691 156 A CB 1.124 20.147 19.000 0.039 0.000 1.291 156 A HN 0.219 nan 8.150 nan 0.000 0.404 157 I N -1.032 119.542 120.570 0.005 0.000 2.785 157 I HA 0.998 5.186 4.170 0.029 0.000 0.302 157 I C 0.165 176.421 176.117 0.232 0.000 1.069 157 I CA -0.803 60.520 61.300 0.039 0.000 1.045 157 I CB 2.284 40.157 38.000 -0.213 0.000 1.236 157 I HN 0.937 nan 8.210 nan 0.000 0.429 158 G N 3.806 112.744 108.800 0.229 0.000 2.706 158 G HA2 0.706 4.684 3.960 0.029 0.000 0.307 158 G HA3 0.706 4.684 3.960 0.029 0.000 0.307 158 G C -1.313 173.600 174.900 0.023 0.000 1.307 158 G CA -0.797 44.407 45.100 0.174 0.000 0.790 158 G HN 0.983 nan 8.290 nan 0.000 0.503 159 I N -2.811 117.616 120.570 -0.239 0.000 3.145 159 I HA 0.904 5.091 4.170 0.029 0.000 0.313 159 I C -0.882 175.036 176.117 -0.333 0.000 1.122 159 I CA -1.102 59.860 61.300 -0.565 0.000 0.987 159 I CB 2.263 39.423 38.000 -1.401 0.000 1.236 159 I HN 0.652 nan 8.210 nan 0.000 0.453 160 S N 2.097 117.661 115.700 -0.226 0.000 2.543 160 S HA 0.412 4.900 4.470 0.029 0.000 0.271 160 S C -0.376 174.232 174.600 0.014 0.000 1.148 160 S CA -0.499 57.654 58.200 -0.079 0.000 0.914 160 S CB 0.858 63.975 63.200 -0.138 0.000 1.096 160 S HN 0.936 nan 8.310 nan 0.000 0.471 161 N N 1.261 119.954 118.700 -0.012 0.000 2.741 161 N HA -0.151 4.606 4.740 0.029 0.000 0.250 161 N C -1.149 174.431 175.510 0.117 0.000 1.115 161 N CA 0.861 53.878 53.050 -0.056 0.000 0.724 161 N CB -1.426 36.638 38.487 -0.704 0.000 1.090 161 N HN 0.446 nan 8.380 nan 0.000 0.558 162 F N 1.901 121.799 119.950 -0.087 0.000 2.404 162 F HA 0.251 4.794 4.527 0.027 0.000 0.345 162 F C 1.432 177.233 175.800 0.001 0.000 1.110 162 F CA -1.240 56.723 58.000 -0.062 0.000 1.130 162 F CB 0.635 39.593 39.000 -0.070 0.000 1.129 162 F HN 0.084 nan 8.300 nan 0.000 0.500 163 N N 2.045 120.805 118.700 0.100 0.000 2.379 163 N HA -0.001 4.756 4.740 0.029 0.000 0.260 163 N C 1.165 176.751 175.510 0.127 0.000 1.254 163 N CA -0.088 53.037 53.050 0.126 0.000 0.958 163 N CB -0.029 38.508 38.487 0.084 0.000 1.208 163 N HN 0.666 nan 8.380 nan 0.000 0.532 164 H N -0.478 118.605 119.070 0.021 0.000 2.428 164 H HA -0.045 4.530 4.556 0.032 0.000 0.296 164 H C 1.701 176.980 175.328 -0.082 0.000 1.062 164 H CA 1.011 57.034 56.048 -0.042 0.000 1.350 164 H CB -0.387 29.236 29.762 -0.231 0.000 1.403 164 H HN 0.599 nan 8.280 nan 0.000 0.533 165 L N 0.818 121.597 121.223 -0.740 0.000 2.043 165 L HA -0.257 4.101 4.340 0.029 0.000 0.212 165 L C 2.570 179.327 176.870 -0.189 0.000 1.075 165 L CA 1.792 56.354 54.840 -0.464 0.000 0.752 165 L CB -0.245 41.619 42.059 -0.326 0.000 0.891 165 L HN 0.263 nan 8.230 nan 0.000 0.432 166 Q N -1.136 118.601 119.800 -0.105 0.000 2.083 166 Q HA -0.147 4.211 4.340 0.029 0.000 0.198 166 Q C 2.214 178.303 176.000 0.150 0.000 0.969 166 Q CA 1.585 57.376 55.803 -0.020 0.000 0.838 166 Q CB -0.096 28.544 28.738 -0.163 0.000 0.900 166 Q HN 0.466 nan 8.270 nan 0.000 0.436 167 V N 1.369 121.393 119.914 0.183 0.000 2.287 167 V HA -0.302 3.836 4.120 0.029 0.000 0.248 167 V C 2.185 178.342 176.094 0.106 0.000 1.053 167 V CA 2.203 64.596 62.300 0.155 0.000 1.027 167 V CB -0.598 31.369 31.823 0.240 0.000 0.646 167 V HN 0.422 nan 8.190 nan 0.000 0.447 168 E N -0.353 119.927 120.200 0.132 0.000 2.085 168 E HA -0.297 4.070 4.350 0.029 0.000 0.194 168 E C 2.251 178.861 176.600 0.017 0.000 0.994 168 E CA 1.872 58.334 56.400 0.102 0.000 0.801 168 E CB -0.182 29.519 29.700 0.001 0.000 0.743 168 E HN 0.577 nan 8.360 nan 0.000 0.453 169 M N 0.351 119.944 119.600 -0.013 0.000 2.080 169 M HA -0.213 4.285 4.480 0.029 0.000 0.260 169 M C 2.050 178.327 176.300 -0.037 0.000 1.068 169 M CA 1.667 56.956 55.300 -0.020 0.000 1.109 169 M CB -0.085 32.506 32.600 -0.015 0.000 1.342 169 M HN 0.196 nan 8.290 nan 0.000 0.405 170 I N 0.061 120.583 120.570 -0.081 0.000 2.286 170 I HA -0.293 3.895 4.170 0.029 0.000 0.245 170 I C 2.145 178.148 176.117 -0.190 0.000 1.104 170 I CA 0.896 62.066 61.300 -0.216 0.000 1.397 170 I CB -0.343 37.345 38.000 -0.520 0.000 1.072 170 I HN 0.345 nan 8.210 nan 0.000 0.417 171 L N 0.647 121.788 121.223 -0.136 0.000 2.127 171 L HA -0.215 4.142 4.340 0.029 0.000 0.211 171 L C 1.449 178.294 176.870 -0.042 0.000 1.089 171 L CA 1.144 55.931 54.840 -0.088 0.000 0.757 171 L CB -0.607 41.426 42.059 -0.043 0.000 0.899 171 L HN 0.348 nan 8.230 nan 0.000 0.434 172 N N -0.061 118.624 118.700 -0.025 0.000 2.322 172 N HA -0.002 4.756 4.740 0.029 0.000 0.194 172 N C 0.377 175.882 175.510 -0.007 0.000 1.126 172 N CA 0.198 53.243 53.050 -0.008 0.000 0.845 172 N CB 0.068 38.556 38.487 0.001 0.000 0.976 172 N HN 0.249 nan 8.380 nan 0.000 0.475 173 K N 2.214 122.605 120.400 -0.014 0.000 2.484 173 K HA 0.072 4.410 4.320 0.029 0.000 0.280 173 K C -2.436 174.176 176.600 0.020 0.000 1.013 173 K CA -1.127 55.167 56.287 0.012 0.000 1.029 173 K CB 0.465 32.984 32.500 0.032 0.000 0.902 173 K HN -0.121 nan 8.250 nan 0.000 0.481 174 P HA 0.014 nan 4.420 nan 0.000 0.264 174 P C 0.032 177.345 177.300 0.021 0.000 1.193 174 P CA 0.693 63.803 63.100 0.017 0.000 0.763 174 P CB 0.759 32.469 31.700 0.016 0.000 0.810 175 G N 2.181 110.987 108.800 0.010 0.000 2.153 175 G HA2 -0.282 3.696 3.960 0.029 0.000 0.252 175 G HA3 -0.282 3.696 3.960 0.029 0.000 0.252 175 G C 0.038 174.940 174.900 0.005 0.000 0.994 175 G CA -0.302 44.799 45.100 0.002 0.000 0.698 175 G HN 0.598 nan 8.290 nan 0.000 0.521 176 L N 0.137 121.375 121.223 0.025 0.000 2.615 176 L HA 0.360 4.718 4.340 0.029 0.000 0.284 176 L C 1.486 178.347 176.870 -0.015 0.000 1.237 176 L CA 1.868 56.743 54.840 0.058 0.000 0.905 176 L CB 0.558 42.645 42.059 0.046 0.000 1.149 176 L HN 0.297 nan 8.230 nan 0.000 0.499 177 K N 3.378 123.740 120.400 -0.063 0.000 2.240 177 K HA 0.110 4.448 4.320 0.029 0.000 0.202 177 K C -0.640 175.651 176.600 -0.515 0.000 1.053 177 K CA 0.256 56.324 56.287 -0.364 0.000 0.973 177 K CB 0.301 32.476 32.500 -0.542 0.000 0.924 177 K HN 0.569 nan 8.250 nan 0.000 0.477 178 Y N 1.608 122.017 120.300 0.182 0.000 2.361 178 Y HA 0.346 4.913 4.550 0.028 0.000 0.337 178 Y C -0.629 175.484 175.900 0.354 0.000 0.965 178 Y CA -1.209 57.009 58.100 0.197 0.000 1.091 178 Y CB 1.547 40.079 38.460 0.121 0.000 1.182 178 Y HN -0.212 nan 8.280 nan 0.000 0.450 179 K N 4.092 124.691 120.400 0.331 0.000 2.319 179 K HA 0.216 4.554 4.320 0.029 0.000 0.265 179 K C -2.519 174.242 176.600 0.268 0.000 1.000 179 K CA -1.535 54.865 56.287 0.188 0.000 0.943 179 K CB 0.100 32.637 32.500 0.062 0.000 0.950 179 K HN 0.296 nan 8.250 nan 0.000 0.485 180 P HA -0.060 nan 4.420 nan 0.000 0.268 180 P C -0.450 176.875 177.300 0.041 0.000 1.204 180 P CA 0.260 63.371 63.100 0.018 0.000 0.768 180 P CB 0.959 32.432 31.700 -0.379 0.000 0.842 181 A N 3.213 126.091 122.820 0.098 0.000 1.975 181 A HA 0.142 4.479 4.320 0.029 0.000 0.215 181 A C 0.662 178.251 177.584 0.007 0.000 1.170 181 A CA 1.326 53.394 52.037 0.053 0.000 0.656 181 A CB -0.004 19.044 19.000 0.080 0.000 0.821 181 A HN 0.424 nan 8.150 nan 0.000 0.449 182 V N 0.115 120.027 119.914 -0.004 0.000 2.971 182 V HA 0.382 4.520 4.120 0.029 0.000 0.309 182 V C -1.520 174.531 176.094 -0.073 0.000 1.130 182 V CA -0.974 61.311 62.300 -0.025 0.000 0.964 182 V CB 2.058 33.889 31.823 0.014 0.000 1.029 182 V HN 0.393 nan 8.190 nan 0.000 0.427 183 N N 2.865 121.523 118.700 -0.071 0.000 2.442 183 N HA 0.310 5.067 4.740 0.029 0.000 0.274 183 N C -0.802 174.693 175.510 -0.025 0.000 1.002 183 N CA -0.369 52.632 53.050 -0.081 0.000 0.910 183 N CB 1.884 40.331 38.487 -0.067 0.000 1.244 183 N HN 0.802 nan 8.380 nan 0.000 0.492 184 Q N 4.727 124.526 119.800 -0.002 0.000 2.331 184 Q HA 0.494 4.851 4.340 0.029 0.000 0.257 184 Q C -0.605 175.465 176.000 0.116 0.000 0.957 184 Q CA -0.553 55.298 55.803 0.080 0.000 0.923 184 Q CB 0.530 29.335 28.738 0.112 0.000 1.212 184 Q HN 0.738 nan 8.270 nan 0.000 0.443 185 I N -0.271 120.303 120.570 0.007 0.000 2.969 185 I HA 0.550 4.738 4.170 0.029 0.000 0.307 185 I C -0.717 174.927 176.117 -0.788 0.000 1.149 185 I CA -1.237 59.923 61.300 -0.234 0.000 1.008 185 I CB 2.099 40.024 38.000 -0.125 0.000 1.232 185 I HN 0.542 nan 8.210 nan 0.000 0.435 186 E N 2.458 121.895 120.200 -1.272 0.000 2.384 186 E HA 0.309 4.676 4.350 0.029 0.000 0.266 186 E C -1.476 174.827 176.600 -0.494 0.000 1.012 186 E CA -0.169 55.565 56.400 -1.110 0.000 0.901 186 E CB 1.033 30.350 29.700 -0.638 0.000 0.967 186 E HN 0.739 nan 8.360 nan 0.000 0.435 187 C N 5.417 124.523 119.300 -0.323 0.000 3.046 187 C HA 0.586 5.064 4.460 0.029 0.000 0.388 187 C C -1.802 173.108 174.990 -0.133 0.000 1.041 187 C CA -0.356 58.486 59.018 -0.294 0.000 1.241 187 C CB 0.082 27.704 27.740 -0.196 0.000 1.638 187 C HN 1.066 nan 8.230 nan 0.000 0.539 188 H N 2.258 121.399 119.070 0.118 0.000 2.887 188 H HA 0.472 5.046 4.556 0.029 0.000 0.290 188 H C -3.014 172.481 175.328 0.279 0.000 1.429 188 H CA -1.197 54.974 56.048 0.204 0.000 1.137 188 H CB -0.060 29.791 29.762 0.149 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 0.181 177.744 177.300 0.437 0.000 1.144 189 P CA 1.360 64.631 63.100 0.284 0.000 0.783 189 P CB -0.015 31.686 31.700 0.002 0.000 0.771 190 Y N -2.075 118.600 120.300 0.625 0.000 2.457 190 Y HA 0.374 4.942 4.550 0.029 0.000 0.263 190 Y C 0.949 177.084 175.900 0.391 0.000 1.164 190 Y CA -0.631 57.783 58.100 0.523 0.000 1.274 190 Y CB -0.040 38.772 38.460 0.587 0.000 1.097 190 Y HN -0.151 nan 8.280 nan 0.000 0.523 191 L N 0.434 121.768 121.223 0.185 0.000 2.440 191 L HA 0.270 4.628 4.340 0.029 0.000 0.261 191 L C 0.893 177.686 176.870 -0.129 0.000 1.382 191 L CA 0.095 54.884 54.840 -0.084 0.000 0.871 191 L CB 0.176 42.039 42.059 -0.326 0.000 1.052 191 L HN 0.079 nan 8.230 nan 0.000 0.509 192 T N -2.227 112.334 114.554 0.012 0.000 3.014 192 T HA 0.034 4.401 4.350 0.029 0.000 0.263 192 T C 0.670 175.348 174.700 -0.037 0.000 1.078 192 T CA 0.687 62.805 62.100 0.030 0.000 1.135 192 T CB -0.079 68.861 68.868 0.119 0.000 0.895 192 T HN 0.511 nan 8.240 nan 0.000 0.480 193 Q N 0.235 120.013 119.800 -0.036 0.000 2.504 193 Q HA -0.193 4.165 4.340 0.029 0.000 0.274 193 Q C 0.747 176.725 176.000 -0.038 0.000 1.103 193 Q CA 0.900 56.674 55.803 -0.049 0.000 0.962 193 Q CB -1.861 26.827 28.738 -0.084 0.000 1.322 193 Q HN 0.764 nan 8.270 nan 0.000 0.500 194 E N 0.780 120.966 120.200 -0.023 0.000 2.085 194 E HA -0.207 4.160 4.350 0.029 0.000 0.194 194 E C 1.795 178.383 176.600 -0.021 0.000 0.994 194 E CA 1.485 57.871 56.400 -0.023 0.000 0.801 194 E CB 0.013 29.708 29.700 -0.008 0.000 0.743 194 E HN 0.425 nan 8.360 nan 0.000 0.453 195 K N 0.759 121.144 120.400 -0.026 0.000 2.001 195 K HA -0.153 4.185 4.320 0.029 0.000 0.208 195 K C 2.270 178.861 176.600 -0.014 0.000 1.048 195 K CA 0.726 56.988 56.287 -0.042 0.000 0.932 195 K CB -0.090 32.359 32.500 -0.084 0.000 0.715 195 K HN -0.002 nan 8.250 nan 0.000 0.437 196 L N 1.600 122.822 121.223 -0.001 0.000 2.056 196 L HA -0.079 4.279 4.340 0.029 0.000 0.207 196 L C 1.928 178.844 176.870 0.077 0.000 1.078 196 L CA 1.461 56.341 54.840 0.066 0.000 0.749 196 L CB -0.276 41.821 42.059 0.065 0.000 0.901 196 L HN 0.263 nan 8.230 nan 0.000 0.433 197 I N -0.710 119.869 120.570 0.014 0.000 2.179 197 I HA -0.321 3.867 4.170 0.029 0.000 0.242 197 I C 2.534 178.648 176.117 -0.005 0.000 1.088 197 I CA 1.539 62.831 61.300 -0.014 0.000 1.357 197 I CB -0.306 37.660 38.000 -0.055 0.000 1.051 197 I HN 0.418 nan 8.210 nan 0.000 0.409 198 Q N 0.720 120.525 119.800 0.008 0.000 2.084 198 Q HA -0.289 4.068 4.340 0.029 0.000 0.202 198 Q C 2.178 178.201 176.000 0.038 0.000 0.978 198 Q CA 1.947 57.755 55.803 0.009 0.000 0.844 198 Q CB -0.743 28.002 28.738 0.010 0.000 0.898 198 Q HN 0.538 nan 8.270 nan 0.000 0.426 199 Y N 0.162 120.440 120.300 -0.037 0.000 2.097 199 Y HA -0.278 4.289 4.550 0.028 0.000 0.282 199 Y C 2.258 178.150 175.900 -0.014 0.000 1.152 199 Y CA 1.689 59.779 58.100 -0.018 0.000 1.136 199 Y CB -0.835 37.624 38.460 -0.001 0.000 0.975 199 Y HN 0.335 nan 8.280 nan 0.000 0.498 200 C N 0.509 119.754 119.300 -0.092 0.000 2.413 200 C HA -0.240 4.238 4.460 0.029 0.000 0.276 200 C C 2.653 177.530 174.990 -0.188 0.000 1.236 200 C CA 1.532 60.436 59.018 -0.189 0.000 1.735 200 C CB -1.267 26.436 27.740 -0.061 0.000 2.031 200 C HN 0.634 nan 8.230 nan 0.000 0.474 201 Q N 0.895 120.625 119.800 -0.117 0.000 2.124 201 Q HA -0.172 4.185 4.340 0.029 0.000 0.202 201 Q C 2.390 178.321 176.000 -0.115 0.000 0.977 201 Q CA 1.934 57.677 55.803 -0.100 0.000 0.850 201 Q CB -0.333 28.361 28.738 -0.073 0.000 0.901 201 Q HN 0.860 nan 8.270 nan 0.000 0.429 202 S N 0.284 115.905 115.700 -0.131 0.000 2.442 202 S HA -0.077 4.411 4.470 0.029 0.000 0.236 202 S C 1.488 175.989 174.600 -0.164 0.000 1.007 202 S CA 0.797 58.923 58.200 -0.122 0.000 0.965 202 S CB 0.107 63.252 63.200 -0.091 0.000 0.773 202 S HN 0.108 nan 8.310 nan 0.000 0.504 203 K N 0.530 120.786 120.400 -0.239 0.000 2.372 203 K HA 0.317 4.655 4.320 0.029 0.000 0.200 203 K C 1.251 177.762 176.600 -0.149 0.000 1.022 203 K CA 0.506 56.656 56.287 -0.229 0.000 1.125 203 K CB -0.017 32.260 32.500 -0.371 0.000 0.855 203 K HN 0.548 nan 8.250 nan 0.000 0.524 204 G N 1.964 110.691 108.800 -0.121 0.000 2.143 204 G HA2 -0.256 3.721 3.960 0.029 0.000 0.248 204 G HA3 -0.256 3.721 3.960 0.029 0.000 0.248 204 G C 0.082 174.935 174.900 -0.079 0.000 0.991 204 G CA -0.042 45.008 45.100 -0.083 0.000 0.689 204 G HN 0.307 nan 8.290 nan 0.000 0.522 205 I N 1.176 121.682 120.570 -0.107 0.000 2.312 205 I HA 0.327 4.515 4.170 0.029 0.000 0.291 205 I C 0.873 176.943 176.117 -0.079 0.000 1.031 205 I CA -0.951 60.292 61.300 -0.094 0.000 1.293 205 I CB 1.493 39.419 38.000 -0.124 0.000 1.403 205 I HN -0.127 nan 8.210 nan 0.000 0.484 206 V N 7.702 127.580 119.914 -0.060 0.000 2.614 206 V HA 0.105 4.242 4.120 0.029 0.000 0.291 206 V C 0.339 176.403 176.094 -0.050 0.000 1.049 206 V CA -0.326 61.940 62.300 -0.057 0.000 1.038 206 V CB 1.533 33.323 31.823 -0.056 0.000 0.980 206 V HN 0.376 nan 8.190 nan 0.000 0.481 207 V N 4.467 124.351 119.914 -0.051 0.000 2.427 207 V HA 0.352 4.490 4.120 0.029 0.000 0.286 207 V C 0.358 176.436 176.094 -0.026 0.000 1.034 207 V CA -0.327 61.949 62.300 -0.041 0.000 0.893 207 V CB 1.847 33.638 31.823 -0.053 0.000 0.982 207 V HN 0.968 nan 8.190 nan 0.000 0.452 208 T N 4.440 118.999 114.554 0.008 0.000 2.767 208 T HA 0.597 4.964 4.350 0.029 0.000 0.284 208 T C 0.152 174.880 174.700 0.048 0.000 0.973 208 T CA -0.228 61.903 62.100 0.051 0.000 0.996 208 T CB 1.408 70.345 68.868 0.116 0.000 0.927 208 T HN 0.872 nan 8.240 nan 0.000 0.456 209 A N 3.874 126.716 122.820 0.037 0.000 2.269 209 A HA 0.612 4.950 4.320 0.029 0.000 0.302 209 A C -0.363 177.312 177.584 0.152 0.000 1.266 209 A CA -0.668 51.380 52.037 0.019 0.000 0.894 209 A CB -0.296 18.694 19.000 -0.016 0.000 1.147 209 A HN 0.826 nan 8.150 nan 0.000 0.537 210 Y N 0.822 121.187 120.300 0.108 0.000 2.488 210 Y HA 0.576 5.143 4.550 0.028 0.000 0.325 210 Y C 0.581 176.611 175.900 0.217 0.000 1.204 210 Y CA -1.324 56.874 58.100 0.162 0.000 1.229 210 Y CB 0.463 39.029 38.460 0.177 0.000 1.274 210 Y HN 0.760 nan 8.280 nan 0.000 0.493 211 S N 1.230 117.292 115.700 0.602 0.000 3.559 211 S HA -0.132 4.355 4.470 0.029 0.000 0.369 211 S C -1.763 173.053 174.600 0.361 0.000 0.987 211 S CA 0.663 59.145 58.200 0.470 0.000 1.187 211 S CB -1.353 62.194 63.200 0.578 0.000 0.914 211 S HN 0.857 nan 8.310 nan 0.000 0.480 212 P HA -0.009 nan 4.420 nan 0.000 0.223 212 P C 0.936 178.348 177.300 0.186 0.000 1.151 212 P CA 0.757 64.002 63.100 0.242 0.000 0.787 212 P CB -0.023 31.783 31.700 0.177 0.000 0.788 213 L N -1.705 119.596 121.223 0.130 0.000 2.628 213 L HA 0.366 4.723 4.340 0.029 0.000 0.229 213 L C 1.436 178.318 176.870 0.020 0.000 1.137 213 L CA 0.486 55.364 54.840 0.063 0.000 0.909 213 L CB -0.860 41.232 42.059 0.055 0.000 1.137 213 L HN 0.054 nan 8.230 nan 0.000 0.470 214 G N -0.043 108.758 108.800 0.003 0.000 2.136 214 G HA2 -0.339 3.638 3.960 0.029 0.000 0.242 214 G HA3 -0.339 3.638 3.960 0.029 0.000 0.242 214 G C 0.515 175.464 174.900 0.082 0.000 0.989 214 G CA 0.357 45.443 45.100 -0.023 0.000 0.682 214 G HN 0.329 nan 8.290 nan 0.000 0.522 215 S N -0.327 115.419 115.700 0.077 0.000 3.524 215 S HA -0.153 4.335 4.470 0.029 0.000 0.377 215 S C 0.141 174.705 174.600 -0.060 0.000 0.949 215 S CA 1.124 59.331 58.200 0.013 0.000 1.264 215 S CB -0.290 62.963 63.200 0.088 0.000 0.918 215 S HN 0.666 nan 8.310 nan 0.000 0.517 216 P HA -0.096 nan 4.420 nan 0.000 0.222 216 P C 0.833 178.056 177.300 -0.128 0.000 1.147 216 P CA 1.522 64.595 63.100 -0.046 0.000 0.790 216 P CB -0.145 31.541 31.700 -0.025 0.000 0.780 217 D N -0.379 119.896 120.400 -0.209 0.000 2.339 217 D HA -0.047 4.611 4.640 0.029 0.000 0.217 217 D C 0.840 176.866 176.300 -0.456 0.000 1.050 217 D CA -0.218 53.610 54.000 -0.287 0.000 0.856 217 D CB -0.695 39.931 40.800 -0.290 0.000 0.922 217 D HN 0.259 nan 8.370 nan 0.000 0.518 218 R N 0.928 121.094 120.500 -0.557 0.000 2.698 218 R HA 0.111 4.469 4.340 0.029 0.000 0.266 218 R C -1.722 174.127 176.300 -0.751 0.000 1.026 218 R CA -0.795 54.774 56.100 -0.884 0.000 1.102 218 R CB -0.247 29.384 30.300 -1.115 0.000 0.978 218 R HN -0.155 nan 8.270 nan 0.000 0.436 219 P HA -0.080 nan 4.420 nan 0.000 0.226 219 P C 0.184 177.461 177.300 -0.037 0.000 1.153 219 P CA 0.936 63.899 63.100 -0.229 0.000 0.777 219 P CB -0.114 31.582 31.700 -0.007 0.000 0.794 220 W N -1.251 120.095 121.300 0.077 0.000 3.239 220 W HA 0.680 5.359 4.660 0.031 0.000 0.368 220 W C 0.086 176.657 176.519 0.085 0.000 1.154 220 W CA -0.911 56.479 57.345 0.075 0.000 1.860 220 W CB -1.157 28.353 29.460 0.083 0.000 1.094 220 W HN -0.166 nan 8.180 nan 0.000 0.643 221 A N 2.572 125.370 122.820 -0.036 0.000 2.531 221 A HA 0.322 4.660 4.320 0.029 0.000 0.236 221 A C 0.431 178.088 177.584 0.121 0.000 1.062 221 A CA 0.200 52.270 52.037 0.056 0.000 0.760 221 A CB 0.299 19.282 19.000 -0.027 0.000 0.995 221 A HN 0.204 nan 8.150 nan 0.000 0.501 222 K N 1.903 122.400 120.400 0.162 0.000 2.267 222 K HA 0.573 4.911 4.320 0.029 0.000 0.246 222 K C -2.686 173.970 176.600 0.095 0.000 0.954 222 K CA -1.812 54.550 56.287 0.125 0.000 0.824 222 K CB 0.867 33.454 32.500 0.144 0.000 1.167 222 K HN 0.448 nan 8.250 nan 0.000 0.431 226 P HA 0.257 nan 4.420 nan 0.000 0.269 226 P C -0.655 176.452 177.300 -0.321 0.000 1.215 226 P CA -0.282 62.438 63.100 -0.633 0.000 0.780 226 P CB 0.688 31.638 31.700 -1.250 0.000 0.898 227 S N 1.598 117.267 115.700 -0.052 0.000 2.733 227 S HA 0.274 4.762 4.470 0.029 0.000 0.307 227 S C 1.093 175.737 174.600 0.074 0.000 1.127 227 S CA -0.753 57.473 58.200 0.042 0.000 1.097 227 S CB -0.103 63.099 63.200 0.003 0.000 1.003 227 S HN 0.323 nan 8.310 nan 0.000 0.477 228 L N 4.395 125.620 121.223 0.003 0.000 2.012 228 L HA -0.110 4.248 4.340 0.029 0.000 0.210 228 L C 2.111 178.932 176.870 -0.081 0.000 1.073 228 L CA 1.513 56.245 54.840 -0.181 0.000 0.748 228 L CB -0.386 41.501 42.059 -0.287 0.000 0.891 228 L HN 0.658 nan 8.230 nan 0.000 0.431 229 L N -0.723 120.477 121.223 -0.039 0.000 2.265 229 L HA -0.148 4.210 4.340 0.029 0.000 0.215 229 L C 2.010 178.866 176.870 -0.023 0.000 1.117 229 L CA 0.765 55.590 54.840 -0.025 0.000 0.782 229 L CB -0.257 41.795 42.059 -0.011 0.000 0.914 229 L HN 0.270 nan 8.230 nan 0.000 0.441 230 E N -0.937 119.250 120.200 -0.021 0.000 2.481 230 E HA 0.035 4.403 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 56.396 56.400 -0.024 0.000 0.900 230 E CB 0.016 29.704 29.700 -0.021 0.000 0.993 230 E HN 0.250 nan 8.360 nan 0.000 0.482 231 D N 1.695 122.073 120.400 -0.035 0.000 2.383 231 D HA 0.026 4.684 4.640 0.029 0.000 0.252 231 D C -1.737 174.520 176.300 -0.072 0.000 1.166 231 D CA -1.949 52.018 54.000 -0.055 0.000 0.879 231 D CB 1.781 42.549 40.800 -0.054 0.000 1.164 231 D HN -0.163 nan 8.370 nan 0.000 0.462 232 P HA -0.043 nan 4.420 nan 0.000 0.220 232 P C 1.036 178.297 177.300 -0.065 0.000 1.148 232 P CA 1.024 64.085 63.100 -0.064 0.000 0.803 232 P CB 0.314 31.978 31.700 -0.061 0.000 0.782 233 R N -0.980 119.458 120.500 -0.103 0.000 2.119 233 R HA 0.090 4.448 4.340 0.029 0.000 0.222 233 R C 2.217 178.532 176.300 0.025 0.000 1.088 233 R CA 0.909 56.971 56.100 -0.063 0.000 0.984 233 R CB -0.601 29.560 30.300 -0.232 0.000 0.884 233 R HN 0.248 nan 8.270 nan 0.000 0.447 234 I N 0.896 121.459 120.570 -0.011 0.000 2.333 234 I HA -0.186 4.001 4.170 0.029 0.000 0.246 234 I C 1.867 177.994 176.117 0.016 0.000 1.106 234 I CA 1.171 62.491 61.300 0.034 0.000 1.411 234 I CB -0.199 37.797 38.000 -0.007 0.000 1.082 234 I HN 0.055 nan 8.210 nan 0.000 0.420 235 K N 1.344 121.739 120.400 -0.007 0.000 2.103 235 K HA -0.162 4.175 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 1.588 57.871 56.287 -0.006 0.000 0.930 235 K CB -0.297 32.193 32.500 -0.017 0.000 0.716 235 K HN 0.319 nan 8.250 nan 0.000 0.444 236 A N 1.391 124.217 122.820 0.010 0.000 1.902 236 A HA -0.147 4.191 4.320 0.029 0.000 0.217 236 A C 2.126 179.730 177.584 0.032 0.000 1.181 236 A CA 1.288 53.334 52.037 0.014 0.000 0.623 236 A CB -0.565 18.446 19.000 0.017 0.000 0.818 236 A HN 0.179 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 -0.291 3.896 4.170 0.029 0.000 0.245 237 I C 2.985 179.193 176.117 0.152 0.000 1.100 237 I CA 1.022 62.392 61.300 0.117 0.000 1.374 237 I CB -0.368 37.705 38.000 0.122 0.000 1.057 237 I HN 0.365 nan 8.210 nan 0.000 0.413 238 A N 0.860 123.725 122.820 0.075 0.000 1.883 238 A HA -0.222 4.115 4.320 0.029 0.000 0.217 238 A C 2.566 180.155 177.584 0.009 0.000 1.186 238 A CA 2.078 54.135 52.037 0.033 0.000 0.624 238 A CB -0.978 18.020 19.000 -0.004 0.000 0.822 238 A HN 0.436 nan 8.150 nan 0.000 0.444 239 A N -0.295 122.524 122.820 -0.002 0.000 1.908 239 A HA -0.211 4.126 4.320 0.029 0.000 0.218 239 A C 2.141 179.700 177.584 -0.041 0.000 1.181 239 A CA 2.152 54.174 52.037 -0.024 0.000 0.627 239 A CB -0.503 18.485 19.000 -0.021 0.000 0.818 239 A HN 0.591 nan 8.150 nan 0.000 0.445 240 K N -1.233 119.138 120.400 -0.049 0.000 2.097 240 K HA -0.194 4.144 4.320 0.029 0.000 0.206 240 K C 1.401 177.865 176.600 -0.227 0.000 1.049 240 K CA 1.565 57.770 56.287 -0.137 0.000 0.933 240 K CB -0.238 32.156 32.500 -0.177 0.000 0.717 240 K HN 0.664 nan 8.250 nan 0.000 0.442 241 H N 0.253 119.280 119.070 -0.071 0.000 2.539 241 H HA 0.107 4.681 4.556 0.030 0.000 0.269 241 H C -0.275 174.939 175.328 -0.190 0.000 0.980 241 H CA 0.499 56.476 56.048 -0.119 0.000 1.152 241 H CB -0.011 29.653 29.762 -0.164 0.000 1.407 241 H HN 0.355 nan 8.280 nan 0.000 0.564 242 N N 1.403 120.062 118.700 -0.069 0.000 2.740 242 N HA -0.160 4.598 4.740 0.029 0.000 0.248 242 N C -0.669 174.749 175.510 -0.153 0.000 1.062 242 N CA 0.495 53.492 53.050 -0.089 0.000 0.704 242 N CB -0.207 38.239 38.487 -0.068 0.000 0.968 242 N HN 0.210 nan 8.380 nan 0.000 0.547 243 K N -0.360 119.925 120.400 -0.192 0.000 2.395 243 K HA 0.526 4.864 4.320 0.029 0.000 0.245 243 K C 0.574 177.093 176.600 -0.134 0.000 1.017 243 K CA -0.545 55.583 56.287 -0.265 0.000 0.852 243 K CB 0.939 33.068 32.500 -0.618 0.000 1.311 243 K HN 0.157 nan 8.250 nan 0.000 0.452 244 T N -2.758 111.740 114.554 -0.094 0.000 2.849 244 T HA 0.033 4.401 4.350 0.029 0.000 0.284 244 T C 1.369 176.055 174.700 -0.022 0.000 1.004 244 T CA 0.031 62.107 62.100 -0.040 0.000 1.021 244 T CB 1.002 69.863 68.868 -0.012 0.000 1.013 244 T HN 0.538 nan 8.240 nan 0.000 0.527 245 T N 0.421 114.970 114.554 -0.008 0.000 2.746 245 T HA -0.094 4.274 4.350 0.029 0.000 0.267 245 T C 2.212 176.925 174.700 0.020 0.000 1.039 245 T CA 1.755 63.856 62.100 0.002 0.000 1.142 245 T CB -1.109 67.755 68.868 -0.007 0.000 0.866 245 T HN 0.799 nan 8.240 nan 0.000 0.444 246 A N 0.748 123.583 122.820 0.026 0.000 1.908 246 A HA -0.144 4.194 4.320 0.029 0.000 0.218 246 A C 2.287 179.913 177.584 0.071 0.000 1.181 246 A CA 1.937 54.002 52.037 0.047 0.000 0.627 246 A CB -0.773 18.257 19.000 0.049 0.000 0.818 246 A HN 0.700 nan 8.150 nan 0.000 0.445 247 Q N -0.611 119.232 119.800 0.072 0.000 2.084 247 Q HA -0.115 4.242 4.340 0.029 0.000 0.202 247 Q C 2.130 178.263 176.000 0.222 0.000 0.978 247 Q CA 1.610 57.492 55.803 0.132 0.000 0.844 247 Q CB -0.351 28.441 28.738 0.089 0.000 0.898 247 Q HN 0.499 nan 8.270 nan 0.000 0.426 248 V N 1.041 121.051 119.914 0.159 0.000 2.343 248 V HA -0.260 3.877 4.120 0.029 0.000 0.247 248 V C 2.123 178.294 176.094 0.130 0.000 1.051 248 V CA 1.558 63.958 62.300 0.166 0.000 1.036 248 V CB -0.455 31.415 31.823 0.078 0.000 0.654 248 V HN 0.366 nan 8.190 nan 0.000 0.451 249 L N -0.902 120.381 121.223 0.100 0.000 2.191 249 L HA -0.148 4.210 4.340 0.029 0.000 0.212 249 L C 2.206 179.170 176.870 0.157 0.000 1.103 249 L CA 1.416 56.334 54.840 0.129 0.000 0.769 249 L CB -0.385 41.725 42.059 0.086 0.000 0.908 249 L HN 0.305 nan 8.230 nan 0.000 0.438 250 I N -0.973 119.657 120.570 0.100 0.000 2.400 250 I HA -0.169 4.018 4.170 0.029 0.000 0.248 250 I C 2.679 178.771 176.117 -0.041 0.000 1.109 250 I CA 0.467 61.789 61.300 0.037 0.000 1.425 250 I CB -0.089 37.923 38.000 0.020 0.000 1.094 250 I HN 0.117 nan 8.210 nan 0.000 0.425 251 R N 1.101 121.567 120.500 -0.056 0.000 2.115 251 R HA -0.198 4.159 4.340 0.029 0.000 0.230 251 R C 2.148 178.392 176.300 -0.093 0.000 1.111 251 R CA 1.418 57.388 56.100 -0.217 0.000 0.976 251 R CB -0.812 29.246 30.300 -0.403 0.000 0.870 251 R HN 0.251 nan 8.270 nan 0.000 0.445 252 F N 2.438 122.313 119.950 -0.126 0.000 2.043 252 F HA -0.109 4.436 4.527 0.030 0.000 0.297 252 F C -1.013 174.730 175.800 -0.095 0.000 1.121 252 F CA 1.415 59.358 58.000 -0.094 0.000 1.199 252 F CB -1.210 37.764 39.000 -0.043 0.000 0.968 252 F HN 0.093 nan 8.300 nan 0.000 0.478 253 P HA -0.184 nan 4.420 nan 0.000 0.218 253 P C 2.010 179.159 177.300 -0.251 0.000 1.149 253 P CA 1.972 64.852 63.100 -0.367 0.000 0.817 253 P CB -0.375 31.202 31.700 -0.204 0.000 0.785 254 M N -0.433 119.044 119.600 -0.205 0.000 2.108 254 M HA -0.188 4.309 4.480 0.029 0.000 0.261 254 M C 2.229 178.413 176.300 -0.194 0.000 1.066 254 M CA 1.895 57.071 55.300 -0.208 0.000 1.107 254 M CB -0.922 31.502 32.600 -0.293 0.000 1.356 254 M HN -0.026 nan 8.290 nan 0.000 0.406 255 Q N -0.297 119.385 119.800 -0.197 0.000 2.482 255 Q HA -0.020 4.338 4.340 0.029 0.000 0.209 255 Q C 1.164 177.074 176.000 -0.151 0.000 0.961 255 Q CA 0.460 56.168 55.803 -0.157 0.000 0.945 255 Q CB 0.101 28.764 28.738 -0.125 0.000 1.012 255 Q HN 0.506 nan 8.270 nan 0.000 0.515 256 R N 0.330 120.709 120.500 -0.203 0.000 2.388 256 R HA 0.070 4.428 4.340 0.029 0.000 0.247 256 R C 0.155 176.366 176.300 -0.149 0.000 0.931 256 R CA -0.016 55.967 56.100 -0.196 0.000 1.082 256 R CB 0.030 30.152 30.300 -0.297 0.000 1.135 256 R HN 0.156 nan 8.270 nan 0.000 0.525 257 N N 0.425 119.048 118.700 -0.128 0.000 2.741 257 N HA -0.166 4.591 4.740 0.029 0.000 0.251 257 N C -0.876 174.574 175.510 -0.100 0.000 1.112 257 N CA 0.590 53.580 53.050 -0.101 0.000 0.750 257 N CB -1.036 37.402 38.487 -0.082 0.000 1.119 257 N HN 0.203 nan 8.380 nan 0.000 0.561 258 L N -0.387 120.764 121.223 -0.120 0.000 2.421 258 L HA 0.503 4.860 4.340 0.029 0.000 0.263 258 L C 0.910 177.737 176.870 -0.072 0.000 1.122 258 L CA -1.103 53.677 54.840 -0.100 0.000 0.804 258 L CB 0.923 42.905 42.059 -0.127 0.000 1.150 258 L HN -0.187 nan 8.230 nan 0.000 0.457 259 V N 1.790 121.684 119.914 -0.033 0.000 2.686 259 V HA 0.421 4.559 4.120 0.029 0.000 0.295 259 V C -0.019 176.098 176.094 0.037 0.000 1.057 259 V CA -0.422 61.889 62.300 0.018 0.000 1.012 259 V CB 2.014 33.870 31.823 0.056 0.000 1.006 259 V HN 0.479 nan 8.190 nan 0.000 0.477 260 V N 5.726 125.673 119.914 0.056 0.000 2.888 260 V HA 0.621 4.758 4.120 0.029 0.000 0.309 260 V C -0.635 175.505 176.094 0.078 0.000 1.114 260 V CA -0.545 61.791 62.300 0.060 0.000 0.940 260 V CB 2.096 33.930 31.823 0.017 0.000 1.021 260 V HN 0.805 nan 8.190 nan 0.000 0.426 261 I N 3.945 124.580 120.570 0.108 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 1.285 39.334 38.000 0.080 0.000 2.099 261 I HN 0.375 nan 8.210 nan 0.000 0.624 262 P HA -0.001 nan 4.420 nan 0.000 0.268 262 P C -0.595 176.773 177.300 0.114 0.000 1.205 262 P CA 0.137 63.321 63.100 0.140 0.000 0.771 262 P CB 1.159 32.948 31.700 0.149 0.000 0.858 263 K N 2.121 122.566 120.400 0.075 0.000 2.156 263 K HA 0.470 4.808 4.320 0.029 0.000 0.271 263 K C -0.899 175.699 176.600 -0.004 0.000 0.995 263 K CA -0.383 55.916 56.287 0.020 0.000 0.890 263 K CB 0.950 33.443 32.500 -0.011 0.000 1.073 263 K HN 0.488 nan 8.250 nan 0.000 0.454 264 S N 2.101 117.783 115.700 -0.030 0.000 2.537 264 S HA 0.348 4.835 4.470 0.029 0.000 0.270 264 S C -0.252 174.311 174.600 -0.062 0.000 1.142 264 S CA -0.519 57.658 58.200 -0.039 0.000 0.870 264 S CB 1.191 64.387 63.200 -0.006 0.000 1.112 264 S HN 0.421 nan 8.310 nan 0.000 0.466 265 V N 0.757 120.636 119.914 -0.059 0.000 3.427 265 V HA 0.459 4.596 4.120 0.029 0.000 0.305 265 V C 0.252 176.321 176.094 -0.042 0.000 1.412 265 V CA -0.033 62.233 62.300 -0.057 0.000 1.086 265 V CB 0.005 31.793 31.823 -0.058 0.000 0.964 265 V HN 0.688 nan 8.190 nan 0.000 0.439 266 T N 3.510 118.046 114.554 -0.031 0.000 2.733 266 T HA 0.379 4.747 4.350 0.029 0.000 0.294 266 T C -1.748 172.947 174.700 -0.007 0.000 0.956 266 T CA -0.710 61.379 62.100 -0.018 0.000 0.987 266 T CB 1.659 70.521 68.868 -0.011 0.000 0.920 266 T HN 0.186 nan 8.240 nan 0.000 0.470 267 P HA -0.117 nan 4.420 nan 0.000 0.216 267 P C 1.234 178.549 177.300 0.025 0.000 1.153 267 P CA 1.020 64.121 63.100 0.001 0.000 0.858 267 P CB 0.286 31.985 31.700 -0.001 0.000 0.789 268 E N -0.850 119.366 120.200 0.026 0.000 2.110 268 E HA -0.138 4.230 4.350 0.029 0.000 0.193 268 E C 2.076 178.712 176.600 0.059 0.000 0.988 268 E CA 1.078 57.502 56.400 0.040 0.000 0.804 268 E CB -0.479 29.238 29.700 0.028 0.000 0.745 268 E HN 0.222 nan 8.360 nan 0.000 0.458 269 R N 0.011 120.542 120.500 0.051 0.000 2.090 269 R HA 0.038 4.396 4.340 0.029 0.000 0.228 269 R C 2.334 178.703 176.300 0.116 0.000 1.110 269 R CA 0.907 57.048 56.100 0.069 0.000 0.973 269 R CB -0.323 30.004 30.300 0.045 0.000 0.869 269 R HN 0.172 nan 8.270 nan 0.000 0.440 270 I N 0.878 121.504 120.570 0.094 0.000 2.091 270 I HA -0.346 3.842 4.170 0.029 0.000 0.239 270 I C 2.648 178.949 176.117 0.307 0.000 1.061 270 I CA 1.640 63.023 61.300 0.138 0.000 1.317 270 I CB -0.508 37.482 38.000 -0.016 0.000 1.031 270 I HN 0.210 nan 8.210 nan 0.000 0.401 271 A N -0.002 122.937 122.820 0.199 0.000 1.883 271 A HA -0.292 4.045 4.320 0.029 0.000 0.217 271 A C 2.317 180.046 177.584 0.242 0.000 1.186 271 A CA 2.135 54.304 52.037 0.220 0.000 0.624 271 A CB -0.768 18.310 19.000 0.130 0.000 0.822 271 A HN 0.523 nan 8.150 nan 0.000 0.444 272 E N -0.278 120.028 120.200 0.176 0.000 2.110 272 E HA -0.215 4.153 4.350 0.029 0.000 0.193 272 E C 1.607 178.313 176.600 0.177 0.000 0.988 272 E CA 1.172 57.662 56.400 0.150 0.000 0.804 272 E CB -0.128 29.631 29.700 0.099 0.000 0.745 272 E HN 0.550 nan 8.360 nan 0.000 0.458 273 N N 0.037 118.870 118.700 0.222 0.000 2.272 273 N HA -0.166 4.592 4.740 0.029 0.000 0.185 273 N C 1.305 176.938 175.510 0.206 0.000 1.014 273 N CA 0.690 53.869 53.050 0.216 0.000 0.870 273 N CB -0.340 38.309 38.487 0.270 0.000 0.975 273 N HN 0.197 nan 8.380 nan 0.000 0.433 274 F N 1.328 121.327 119.950 0.082 0.000 2.502 274 F HA 0.062 4.607 4.527 0.029 0.000 0.298 274 F C 0.630 176.494 175.800 0.108 0.000 1.111 274 F CA 0.613 58.593 58.000 -0.034 0.000 1.445 274 F CB 0.180 39.086 39.000 -0.156 0.000 1.081 274 F HN -0.175 nan 8.300 nan 0.000 0.558 275 K N 0.836 121.324 120.400 0.148 0.000 2.751 275 K HA 0.179 4.517 4.320 0.029 0.000 0.252 275 K C 0.418 177.097 176.600 0.131 0.000 1.277 275 K CA 0.090 56.463 56.287 0.143 0.000 1.226 275 K CB 0.160 32.754 32.500 0.155 0.000 1.658 275 K HN 0.184 nan 8.250 nan 0.000 0.303 276 V N -3.053 116.852 119.914 -0.016 0.000 3.398 276 V HA 0.202 4.340 4.120 0.029 0.000 0.298 276 V C 0.735 176.526 176.094 -0.505 0.000 1.496 276 V CA -0.133 62.075 62.300 -0.153 0.000 1.044 276 V CB -0.551 31.080 31.823 -0.320 0.000 0.880 276 V HN 0.285 nan 8.190 nan 0.000 0.443 277 F N 2.562 122.393 119.950 -0.198 0.000 2.776 277 F HA 0.302 4.846 4.527 0.029 0.000 0.300 277 F C 1.753 177.463 175.800 -0.150 0.000 1.116 277 F CA 0.874 58.740 58.000 -0.223 0.000 1.375 277 F CB 0.539 39.408 39.000 -0.217 0.000 1.109 277 F HN 0.402 nan 8.300 nan 0.000 0.585 278 D N -0.392 120.047 120.400 0.065 0.000 2.535 278 D HA 0.051 4.709 4.640 0.029 0.000 0.229 278 D C -0.143 176.260 176.300 0.172 0.000 1.238 278 D CA -0.002 54.064 54.000 0.109 0.000 0.824 278 D CB -0.480 40.406 40.800 0.144 0.000 1.045 278 D HN 0.198 nan 8.370 nan 0.000 0.500 279 F N -0.701 119.228 119.950 -0.035 0.000 2.675 279 F HA 0.779 5.323 4.527 0.030 0.000 0.324 279 F C -0.972 174.787 175.800 -0.069 0.000 1.106 279 F CA -1.160 56.823 58.000 -0.028 0.000 0.970 279 F CB 1.276 40.262 39.000 -0.024 0.000 1.385 279 F HN -0.307 nan 8.300 nan 0.000 0.489 280 E N 1.870 122.065 120.200 -0.009 0.000 2.275 280 E HA 0.408 4.776 4.350 0.029 0.000 0.270 280 E C -1.439 175.121 176.600 -0.068 0.000 0.882 280 E CA -0.750 55.563 56.400 -0.143 0.000 0.758 280 E CB 2.995 32.673 29.700 -0.036 0.000 1.195 280 E HN 0.605 nan 8.360 nan 0.000 0.419 281 L N 2.299 123.419 121.223 -0.173 0.000 2.380 281 L HA 0.146 4.504 4.340 0.029 0.000 0.273 281 L C 1.017 177.906 176.870 0.031 0.000 1.138 281 L CA -0.177 54.610 54.840 -0.089 0.000 0.832 281 L CB 0.629 42.647 42.059 -0.069 0.000 1.124 281 L HN 0.566 nan 8.230 nan 0.000 0.454 282 S N 0.569 116.338 115.700 0.115 0.000 2.608 282 S HA 0.060 4.547 4.470 0.029 0.000 0.261 282 S C 1.280 175.909 174.600 0.048 0.000 1.314 282 S CA -0.202 58.047 58.200 0.082 0.000 0.992 282 S CB 1.314 64.572 63.200 0.096 0.000 0.935 282 S HN 0.748 nan 8.310 nan 0.000 0.564 283 S N 0.102 115.821 115.700 0.032 0.000 2.382 283 S HA -0.271 4.216 4.470 0.029 0.000 0.228 283 S C 1.899 176.512 174.600 0.022 0.000 1.027 283 S CA 1.332 59.546 58.200 0.023 0.000 0.991 283 S CB -0.928 62.279 63.200 0.013 0.000 0.823 283 S HN 0.844 nan 8.310 nan 0.000 0.469 284 Q N 1.104 120.918 119.800 0.023 0.000 2.084 284 Q HA -0.186 4.172 4.340 0.029 0.000 0.202 284 Q C 1.415 177.419 176.000 0.006 0.000 0.978 284 Q CA 1.824 57.635 55.803 0.013 0.000 0.844 284 Q CB -0.284 28.465 28.738 0.019 0.000 0.898 284 Q HN 0.545 nan 8.270 nan 0.000 0.426 285 D N 0.054 120.475 120.400 0.034 0.000 2.104 285 D HA -0.191 4.467 4.640 0.029 0.000 0.194 285 D C 1.940 178.220 176.300 -0.033 0.000 0.994 285 D CA 1.222 55.236 54.000 0.023 0.000 0.830 285 D CB -0.109 40.746 40.800 0.092 0.000 0.959 285 D HN 0.332 nan 8.370 nan 0.000 0.452 286 M N 0.445 120.059 119.600 0.024 0.000 2.086 286 M HA -0.098 4.399 4.480 0.029 0.000 0.261 286 M C 2.269 178.599 176.300 0.050 0.000 1.067 286 M CA 1.218 56.575 55.300 0.096 0.000 1.116 286 M CB -1.362 31.308 32.600 0.118 0.000 1.348 286 M HN -0.044 nan 8.290 nan 0.000 0.407 287 T N 0.451 115.006 114.554 0.001 0.000 2.821 287 T HA -0.097 4.271 4.350 0.029 0.000 0.267 287 T C 1.825 176.451 174.700 -0.123 0.000 1.046 287 T CA 1.828 63.911 62.100 -0.028 0.000 1.139 287 T CB -0.291 68.567 68.868 -0.016 0.000 0.871 287 T HN 0.411 nan 8.240 nan 0.000 0.454 288 T N 2.453 116.905 114.554 -0.170 0.000 2.708 288 T HA 0.031 4.398 4.350 0.029 0.000 0.266 288 T C 1.977 176.229 174.700 -0.747 0.000 1.037 288 T CA 0.896 62.801 62.100 -0.324 0.000 1.146 288 T CB -0.457 68.298 68.868 -0.189 0.000 0.865 288 T HN 0.246 nan 8.240 nan 0.000 0.435 289 L N 0.391 121.237 121.223 -0.628 0.000 2.046 289 L HA -0.043 4.314 4.340 0.029 0.000 0.208 289 L C 2.446 178.970 176.870 -0.578 0.000 1.077 289 L CA 1.064 55.392 54.840 -0.852 0.000 0.747 289 L CB -0.586 40.804 42.059 -1.114 0.000 0.896 289 L HN 0.244 nan 8.230 nan 0.000 0.432 290 L N -0.433 120.667 121.223 -0.205 0.000 2.131 290 L HA -0.196 4.162 4.340 0.029 0.000 0.210 290 L C 2.752 179.598 176.870 -0.041 0.000 1.092 290 L CA 1.393 56.258 54.840 0.042 0.000 0.759 290 L CB -0.562 41.560 42.059 0.105 0.000 0.903 290 L HN 0.406 nan 8.230 nan 0.000 0.435 291 S N -1.251 114.331 115.700 -0.196 0.000 2.507 291 S HA -0.155 4.332 4.470 0.029 0.000 0.235 291 S C 1.577 176.229 174.600 0.087 0.000 0.988 291 S CA 0.493 58.642 58.200 -0.086 0.000 0.944 291 S CB -0.440 62.689 63.200 -0.118 0.000 0.762 291 S HN 0.390 nan 8.310 nan 0.000 0.526 292 Y N 2.027 122.384 120.300 0.095 0.000 2.529 292 Y HA 0.377 4.945 4.550 0.029 0.000 0.290 292 Y C 0.955 177.004 175.900 0.248 0.000 1.177 292 Y CA -1.635 56.566 58.100 0.168 0.000 1.305 292 Y CB -1.630 36.948 38.460 0.197 0.000 1.047 292 Y HN 0.340 nan 8.280 nan 0.000 0.522 293 N N 1.501 120.388 118.700 0.312 0.000 2.412 293 N HA -0.059 4.699 4.740 0.029 0.000 0.254 293 N C 0.644 176.292 175.510 0.229 0.000 1.232 293 N CA 0.487 53.706 53.050 0.281 0.000 0.880 293 N CB 0.488 39.082 38.487 0.178 0.000 1.076 293 N HN -0.038 nan 8.380 nan 0.000 0.458 294 R N 2.050 122.699 120.500 0.248 0.000 2.569 294 R HA 0.179 4.537 4.340 0.029 0.000 0.422 294 R C -0.451 175.973 176.300 0.206 0.000 0.980 294 R CA -0.361 55.837 56.100 0.164 0.000 1.164 294 R CB -0.749 29.578 30.300 0.045 0.000 1.520 294 R HN 0.702 nan 8.270 nan 0.000 0.567 295 N N 0.369 119.196 118.700 0.213 0.000 2.708 295 N HA -0.232 4.526 4.740 0.029 0.000 0.249 295 N C -0.648 175.008 175.510 0.243 0.000 1.097 295 N CA 0.906 54.059 53.050 0.171 0.000 0.710 295 N CB -1.304 37.248 38.487 0.109 0.000 1.032 295 N HN 0.373 nan 8.380 nan 0.000 0.551 296 W N 1.960 123.342 121.300 0.138 0.000 2.357 296 W HA 0.324 5.003 4.660 0.032 0.000 0.317 296 W C 0.498 177.157 176.519 0.234 0.000 1.101 296 W CA -0.806 56.637 57.345 0.164 0.000 1.380 296 W CB 0.382 29.937 29.460 0.158 0.000 1.266 296 W HN 0.001 nan 8.180 nan 0.000 0.419 297 R N 5.860 126.235 120.500 -0.209 0.000 2.265 297 R HA 0.245 4.602 4.340 0.029 0.000 0.328 297 R C 0.899 176.978 176.300 -0.368 0.000 0.969 297 R CA -0.097 55.861 56.100 -0.236 0.000 0.832 297 R CB 1.178 31.339 30.300 -0.232 0.000 1.139 297 R HN 0.608 nan 8.270 nan 0.000 0.457 298 V N 1.674 121.415 119.914 -0.288 0.000 2.649 298 V HA 0.062 4.199 4.120 0.029 0.000 0.248 298 V C 0.693 177.020 176.094 0.388 0.000 1.054 298 V CA 0.471 62.718 62.300 -0.089 0.000 1.073 298 V CB 0.090 31.851 31.823 -0.103 0.000 0.699 298 V HN 0.672 nan 8.190 nan 0.000 0.463 299 C N 2.468 122.005 119.300 0.396 0.000 2.184 299 C HA 0.871 5.349 4.460 0.029 0.000 0.328 299 C C 0.389 175.673 174.990 0.490 0.000 1.081 299 C CA 0.108 59.492 59.018 0.609 0.000 1.533 299 C CB -1.489 26.748 27.740 0.829 0.000 1.905 299 C HN 0.899 nan 8.230 nan 0.000 0.439 300 A N 4.618 127.581 122.820 0.238 0.000 2.609 300 A HA 0.900 5.237 4.320 0.029 0.000 0.291 300 A C -1.854 175.703 177.584 -0.045 0.000 1.096 300 A CA -0.522 51.678 52.037 0.270 0.000 0.684 300 A CB 1.396 20.537 19.000 0.235 0.000 1.282 300 A HN 0.948 nan 8.150 nan 0.000 0.412 301 L N 1.093 122.346 121.223 0.050 0.000 2.661 301 L HA 0.414 4.771 4.340 0.029 0.000 0.263 301 L C 0.145 176.909 176.870 -0.177 0.000 0.956 301 L CA -0.448 54.291 54.840 -0.169 0.000 0.918 301 L CB 1.572 43.508 42.059 -0.206 0.000 1.280 301 L HN 0.832 nan 8.230 nan 0.000 0.416 302 L N 3.116 124.214 121.223 -0.209 0.000 2.042 302 L HA -0.108 4.249 4.340 0.029 0.000 0.210 302 L C 2.231 178.961 176.870 -0.232 0.000 1.076 302 L CA 2.516 57.230 54.840 -0.210 0.000 0.749 302 L CB -0.224 41.741 42.059 -0.157 0.000 0.893 302 L HN 0.909 nan 8.230 nan 0.000 0.432 303 S N -2.601 112.974 115.700 -0.209 0.000 2.442 303 S HA -0.189 4.299 4.470 0.029 0.000 0.236 303 S C 1.756 176.240 174.600 -0.193 0.000 1.007 303 S CA 1.124 59.213 58.200 -0.185 0.000 0.965 303 S CB -1.341 61.753 63.200 -0.177 0.000 0.773 303 S HN 0.551 nan 8.310 nan 0.000 0.504 304 C N 2.202 121.372 119.300 -0.217 0.000 2.906 304 C HA 0.271 4.749 4.460 0.029 0.000 0.274 304 C C 2.807 177.562 174.990 -0.390 0.000 1.257 304 C CA 0.196 59.114 59.018 -0.167 0.000 1.695 304 C CB -1.182 26.588 27.740 0.050 0.000 1.958 304 C HN 0.843 nan 8.230 nan 0.000 0.619 305 T N -0.038 114.111 114.554 -0.675 0.000 2.977 305 T HA -0.139 4.229 4.350 0.029 0.000 0.271 305 T C 1.679 176.154 174.700 -0.375 0.000 1.105 305 T CA 1.793 63.318 62.100 -0.959 0.000 1.116 305 T CB -0.505 67.960 68.868 -0.673 0.000 0.878 305 T HN 0.602 nan 8.240 nan 0.000 0.509 306 S N 0.107 115.682 115.700 -0.208 0.000 2.474 306 S HA -0.071 4.416 4.470 0.029 0.000 0.235 306 S C 0.920 175.505 174.600 -0.025 0.000 0.997 306 S CA -0.107 58.032 58.200 -0.102 0.000 0.949 306 S CB -0.824 62.315 63.200 -0.102 0.000 0.766 306 S HN 0.727 nan 8.310 nan 0.000 0.517 307 H N 3.112 122.146 119.070 -0.060 0.000 2.683 307 H HA 0.204 4.775 4.556 0.025 0.000 0.339 307 H C 1.395 176.741 175.328 0.029 0.000 1.081 307 H CA 0.494 56.546 56.048 0.006 0.000 1.432 307 H CB 1.178 30.984 29.762 0.073 0.000 1.462 307 H HN 0.414 nan 8.280 nan 0.000 0.557 308 K N 2.882 123.294 120.400 0.019 0.000 2.211 308 K HA -0.115 4.223 4.320 0.029 0.000 0.204 308 K C -0.094 176.621 176.600 0.191 0.000 1.047 308 K CA 1.702 58.038 56.287 0.081 0.000 0.935 308 K CB 0.310 32.795 32.500 -0.025 0.000 0.728 308 K HN 0.387 nan 8.250 nan 0.000 0.452 309 D N 0.031 120.688 120.400 0.428 0.000 2.368 309 D HA 0.000 4.658 4.640 0.029 0.000 0.218 309 D C -0.621 175.672 176.300 -0.011 0.000 1.112 309 D CA -0.296 53.776 54.000 0.120 0.000 0.834 309 D CB -0.190 40.630 40.800 0.033 0.000 0.953 309 D HN 0.182 nan 8.370 nan 0.000 0.505 310 Y N 3.227 123.507 120.300 -0.033 0.000 2.717 310 Y HA 0.022 4.588 4.550 0.026 0.000 0.330 310 Y C -1.275 174.508 175.900 -0.195 0.000 1.217 310 Y CA -1.011 57.007 58.100 -0.136 0.000 1.506 310 Y CB 1.033 39.457 38.460 -0.060 0.000 1.268 310 Y HN -0.068 nan 8.280 nan 0.000 0.561 311 P HA -0.029 nan 4.420 nan 0.000 0.235 311 P C -0.314 176.764 177.300 -0.370 0.000 1.177 311 P CA 0.784 63.499 63.100 -0.642 0.000 0.785 311 P CB 0.355 31.581 31.700 -0.792 0.000 0.885 312 F N -0.054 119.790 119.950 -0.176 0.000 2.355 312 F HA 0.437 4.985 4.527 0.035 0.000 0.340 312 F C 1.638 177.530 175.800 0.154 0.000 1.067 312 F CA -0.738 57.285 58.000 0.038 0.000 1.116 312 F CB -0.285 38.762 39.000 0.079 0.000 1.582 312 F HN -0.182 nan 8.300 nan 0.000 0.512 313 H N -3.165 116.139 119.070 0.389 0.000 2.887 313 H HA 0.780 5.354 4.556 0.029 0.000 0.290 313 H C -0.602 174.844 175.328 0.196 0.000 1.429 313 H CA -0.971 55.230 56.048 0.255 0.000 1.137 313 H CB 0.781 30.648 29.762 0.174 0.000 1.824 313 H HN 0.862 nan 8.280 nan 0.000 0.520 314 E N 0.000 120.286 120.200 0.144 0.000 2.725 314 E HA 0.000 4.368 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