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 1xjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD XIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIXXXXX DATA SEQUENCE XRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.055 177.584 -0.881 0.000 1.274 1 A CA 0.000 51.241 52.037 -1.326 0.000 0.836 1 A CB 0.000 18.485 19.000 -0.858 0.000 0.831 2 P HA 0.413 nan 4.420 nan 0.000 0.274 2 P C -1.008 176.079 177.300 -0.354 0.000 1.246 2 P CA -0.118 62.676 63.100 -0.510 0.000 0.795 2 P CB 0.550 31.994 31.700 -0.427 0.000 1.006 3 D N 0.895 121.166 120.400 -0.215 0.000 2.351 3 D HA 0.101 4.740 4.640 -0.002 0.000 0.251 3 D C -0.316 175.905 176.300 -0.131 0.000 1.137 3 D CA -0.229 53.685 54.000 -0.143 0.000 0.879 3 D CB 0.333 41.077 40.800 -0.095 0.000 1.181 3 D HN 0.043 nan 8.370 nan 0.000 0.448 4 I N 5.558 126.060 120.570 -0.113 0.000 2.371 4 I HA 0.199 4.368 4.170 -0.002 0.000 0.290 4 I C -2.005 174.077 176.117 -0.058 0.000 1.028 4 I CA -2.476 58.773 61.300 -0.085 0.000 1.345 4 I CB 0.709 38.659 38.000 -0.083 0.000 1.407 4 I HN 0.197 nan 8.210 nan 0.000 0.501 5 P HA 0.098 nan 4.420 nan 0.000 0.276 5 P C 0.816 178.094 177.300 -0.037 0.000 1.253 5 P CA -0.425 62.650 63.100 -0.042 0.000 0.766 5 P CB 0.891 32.566 31.700 -0.042 0.000 0.845 6 L N 4.829 126.034 121.223 -0.030 0.000 2.079 6 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 6 L C 2.109 178.958 176.870 -0.036 0.000 1.081 6 L CA 2.398 57.224 54.840 -0.023 0.000 0.752 6 L CB -1.319 40.733 42.059 -0.013 0.000 0.896 6 L HN 0.390 nan 8.230 nan 0.000 0.433 7 A N -0.450 122.344 122.820 -0.043 0.000 1.940 7 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 7 A C 2.054 179.581 177.584 -0.095 0.000 1.176 7 A CA 1.941 53.944 52.037 -0.058 0.000 0.631 7 A CB -0.800 18.170 19.000 -0.050 0.000 0.814 7 A HN 0.618 nan 8.150 nan 0.000 0.446 8 N N -0.017 118.622 118.700 -0.102 0.000 2.188 8 N HA -0.087 4.651 4.740 -0.002 0.000 0.184 8 N C 1.603 176.948 175.510 -0.274 0.000 1.018 8 N CA 1.437 54.376 53.050 -0.185 0.000 0.858 8 N CB -0.580 37.842 38.487 -0.108 0.000 0.989 8 N HN 0.250 nan 8.380 nan 0.000 0.426 9 V N 1.561 121.422 119.914 -0.089 0.000 2.343 9 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 9 V C 2.082 178.165 176.094 -0.018 0.000 1.051 9 V CA 1.509 63.822 62.300 0.021 0.000 1.036 9 V CB -0.369 31.476 31.823 0.036 0.000 0.654 9 V HN 0.327 nan 8.190 nan 0.000 0.451 10 K N 0.240 120.608 120.400 -0.053 0.000 2.097 10 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 10 K C 2.292 178.843 176.600 -0.082 0.000 1.049 10 K CA 1.382 57.642 56.287 -0.045 0.000 0.933 10 K CB -0.390 32.088 32.500 -0.037 0.000 0.717 10 K HN 0.482 nan 8.250 nan 0.000 0.442 11 A N 1.481 124.204 122.820 -0.161 0.000 1.933 11 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 11 A C 1.756 179.242 177.584 -0.165 0.000 1.175 11 A CA 1.322 53.250 52.037 -0.181 0.000 0.628 11 A CB -0.606 18.258 19.000 -0.226 0.000 0.814 11 A HN 0.264 nan 8.150 nan 0.000 0.444 12 H N -0.048 119.029 119.070 0.010 0.000 2.389 12 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 12 H C 2.062 177.335 175.328 -0.091 0.000 1.081 12 H CA 1.438 57.491 56.048 0.010 0.000 1.345 12 H CB -0.485 29.338 29.762 0.102 0.000 1.393 12 H HN 0.431 nan 8.280 nan 0.000 0.520 13 L N 0.109 121.367 121.223 0.057 0.000 2.046 13 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 13 L C 2.508 179.351 176.870 -0.045 0.000 1.077 13 L CA 1.447 56.294 54.840 0.011 0.000 0.747 13 L CB -0.669 41.402 42.059 0.020 0.000 0.896 13 L HN 0.215 nan 8.230 nan 0.000 0.432 14 T N -1.128 113.389 114.554 -0.062 0.000 2.746 14 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 14 T C 1.951 176.574 174.700 -0.128 0.000 1.039 14 T CA 1.053 63.106 62.100 -0.078 0.000 1.142 14 T CB -0.108 68.716 68.868 -0.073 0.000 0.866 14 T HN 0.287 nan 8.240 nan 0.000 0.444 15 Q N 0.751 120.426 119.800 -0.208 0.000 2.084 15 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 15 Q C 2.493 178.290 176.000 -0.338 0.000 0.978 15 Q CA 1.156 56.738 55.803 -0.367 0.000 0.844 15 Q CB -0.692 27.547 28.738 -0.832 0.000 0.898 15 Q HN 0.499 nan 8.270 nan 0.000 0.426 16 L N 0.236 121.295 121.223 -0.272 0.000 2.131 16 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 16 L C 2.630 179.443 176.870 -0.095 0.000 1.092 16 L CA 1.058 55.798 54.840 -0.167 0.000 0.759 16 L CB -0.485 41.528 42.059 -0.077 0.000 0.903 16 L HN 0.172 nan 8.230 nan 0.000 0.435 17 S N -0.722 114.931 115.700 -0.078 0.000 2.368 17 S HA -0.194 4.274 4.470 -0.002 0.000 0.225 17 S C 2.002 176.572 174.600 -0.051 0.000 1.030 17 S CA 2.091 60.264 58.200 -0.045 0.000 0.999 17 S CB -0.179 62.999 63.200 -0.036 0.000 0.844 17 S HN 0.433 nan 8.310 nan 0.000 0.459 18 T N 2.233 116.741 114.554 -0.077 0.000 2.821 18 T HA 0.079 4.428 4.350 -0.002 0.000 0.267 18 T C 1.722 176.383 174.700 -0.065 0.000 1.046 18 T CA 1.334 63.393 62.100 -0.068 0.000 1.139 18 T CB -0.333 68.486 68.868 -0.083 0.000 0.871 18 T HN 0.384 nan 8.240 nan 0.000 0.454 19 I N 1.336 121.852 120.570 -0.089 0.000 2.208 19 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 19 I C 2.885 178.980 176.117 -0.038 0.000 1.097 19 I CA 1.183 62.440 61.300 -0.072 0.000 1.363 19 I CB -0.429 37.511 38.000 -0.099 0.000 1.051 19 I HN 0.204 nan 8.210 nan 0.000 0.413 20 A N 0.639 123.443 122.820 -0.027 0.000 1.877 20 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 20 A C 2.546 180.128 177.584 -0.003 0.000 1.186 20 A CA 1.806 53.842 52.037 -0.002 0.000 0.620 20 A CB -0.904 18.102 19.000 0.010 0.000 0.822 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 A N 0.230 123.043 122.820 -0.012 0.000 1.940 21 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 21 A C 1.789 179.367 177.584 -0.010 0.000 1.176 21 A CA 1.755 53.787 52.037 -0.009 0.000 0.631 21 A CB -0.860 18.132 19.000 -0.014 0.000 0.814 21 A HN 0.744 nan 8.150 nan 0.000 0.446 22 N N -0.772 117.918 118.700 -0.016 0.000 2.467 22 N HA -0.016 4.723 4.740 -0.002 0.000 0.184 22 N C -0.363 175.142 175.510 -0.009 0.000 1.106 22 N CA 0.430 53.471 53.050 -0.015 0.000 0.892 22 N CB 0.037 38.510 38.487 -0.023 0.000 0.969 22 N HN 0.510 nan 8.380 nan 0.000 0.454 23 N N -0.650 118.047 118.700 -0.004 0.000 2.642 23 N HA 0.225 4.964 4.740 -0.002 0.000 0.308 23 N C -0.005 175.510 175.510 0.010 0.000 1.914 23 N CA -0.084 52.967 53.050 0.003 0.000 0.893 23 N CB 1.473 39.963 38.487 0.006 0.000 1.322 23 N HN 0.068 nan 8.380 nan 0.000 0.490 24 G N -0.228 108.577 108.800 0.007 0.000 2.159 24 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.256 24 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.256 24 G C 0.927 175.835 174.900 0.013 0.000 0.977 24 G CA 0.109 45.215 45.100 0.010 0.000 0.652 24 G HN 0.951 nan 8.290 nan 0.000 0.531 25 G N -1.247 107.561 108.800 0.013 0.000 2.175 25 G HA2 0.049 4.008 3.960 -0.002 0.000 0.244 25 G HA3 0.049 4.008 3.960 -0.002 0.000 0.244 25 G C 0.063 174.979 174.900 0.026 0.000 0.982 25 G CA 1.032 46.142 45.100 0.016 0.000 0.641 25 G HN 2.381 nan 8.290 nan 0.000 0.527 26 N N -2.120 116.601 118.700 0.034 0.000 2.972 26 N HA 0.710 5.449 4.740 -0.002 0.000 0.262 26 N C -0.158 175.397 175.510 0.074 0.000 1.478 26 N CA -1.236 51.846 53.050 0.052 0.000 0.841 26 N CB 0.507 39.023 38.487 0.048 0.000 1.512 26 N HN 0.073 nan 8.380 nan 0.000 0.548 27 R N -0.605 119.963 120.500 0.113 0.000 2.772 27 R HA 0.585 4.924 4.340 -0.002 0.000 0.358 27 R C -0.750 175.709 176.300 0.265 0.000 1.143 27 R CA -0.575 55.631 56.100 0.177 0.000 1.153 27 R CB 0.937 31.340 30.300 0.172 0.000 1.329 27 R HN 0.639 nan 8.270 nan 0.000 0.615 28 A N 0.551 123.480 122.820 0.181 0.000 2.304 28 A HA 0.184 4.503 4.320 -0.002 0.000 0.271 28 A C -0.290 177.378 177.584 0.140 0.000 1.091 28 A CA -0.399 51.729 52.037 0.151 0.000 0.812 28 A CB 0.179 19.230 19.000 0.085 0.000 1.056 28 A HN 0.544 nan 8.150 nan 0.000 0.489 29 H N -0.098 118.946 119.070 -0.043 0.000 3.094 29 H HA 0.301 4.856 4.556 -0.002 0.000 0.320 29 H C 1.428 176.739 175.328 -0.028 0.000 1.000 29 H CA 1.710 57.676 56.048 -0.137 0.000 1.413 29 H CB 0.240 29.924 29.762 -0.130 0.000 1.405 29 H HN 1.552 nan 8.280 nan 0.000 0.586 30 G N 3.389 111.839 108.800 -0.583 0.000 2.179 30 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.260 30 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.260 30 G C 0.308 175.133 174.900 -0.124 0.000 0.977 30 G CA 0.427 45.277 45.100 -0.417 0.000 0.641 30 G HN 0.775 nan 8.290 nan 0.000 0.533 31 R N -0.090 120.398 120.500 -0.021 0.000 2.787 31 R HA 0.613 4.952 4.340 -0.002 0.000 0.271 31 R C -1.320 175.025 176.300 0.076 0.000 0.993 31 R CA -1.606 54.512 56.100 0.029 0.000 0.993 31 R CB 1.257 31.584 30.300 0.045 0.000 1.155 31 R HN -0.011 nan 8.270 nan 0.000 0.486 32 P HA -0.077 nan 4.420 nan 0.000 0.220 32 P C 0.910 178.236 177.300 0.043 0.000 1.148 32 P CA 1.148 64.273 63.100 0.042 0.000 0.803 32 P CB 0.146 31.856 31.700 0.017 0.000 0.782 33 G N -1.327 107.509 108.800 0.059 0.000 2.470 33 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.220 33 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.220 33 G C 1.528 176.471 174.900 0.070 0.000 1.121 33 G CA 0.357 45.487 45.100 0.050 0.000 0.766 33 G HN 0.224 nan 8.290 nan 0.000 0.553 34 Y N 1.463 121.789 120.300 0.042 0.000 2.153 34 Y HA -0.022 4.527 4.550 -0.001 0.000 0.289 34 Y C 2.720 178.646 175.900 0.043 0.000 1.127 34 Y CA 1.992 60.139 58.100 0.077 0.000 1.131 34 Y CB -0.191 38.346 38.460 0.128 0.000 0.995 34 Y HN 0.135 nan 8.280 nan 0.000 0.505 35 K N 0.917 121.282 120.400 -0.058 0.000 2.103 35 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 35 K C 2.072 178.514 176.600 -0.264 0.000 1.048 35 K CA 1.599 57.752 56.287 -0.223 0.000 0.930 35 K CB -0.853 31.583 32.500 -0.107 0.000 0.716 35 K HN 0.387 nan 8.250 nan 0.000 0.444 36 A N -0.287 122.439 122.820 -0.157 0.000 1.969 36 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 36 A C 2.248 179.749 177.584 -0.138 0.000 1.169 36 A CA 1.956 53.919 52.037 -0.123 0.000 0.635 36 A CB -0.682 18.275 19.000 -0.071 0.000 0.810 36 A HN 0.359 nan 8.150 nan 0.000 0.445 37 S N -0.421 115.162 115.700 -0.194 0.000 2.356 37 S HA -0.131 4.338 4.470 -0.002 0.000 0.223 37 S C 1.915 176.368 174.600 -0.244 0.000 1.032 37 S CA 1.418 59.508 58.200 -0.184 0.000 1.005 37 S CB -0.481 62.589 63.200 -0.216 0.000 0.867 37 S HN 0.345 nan 8.310 nan 0.000 0.449 38 V N 2.611 122.275 119.914 -0.417 0.000 2.332 38 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 38 V C 2.066 177.980 176.094 -0.301 0.000 1.055 38 V CA 1.912 63.982 62.300 -0.384 0.000 1.038 38 V CB -0.762 30.795 31.823 -0.442 0.000 0.651 38 V HN 0.388 nan 8.190 nan 0.000 0.450 39 D N -1.161 119.089 120.400 -0.251 0.000 2.123 39 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 39 D C 1.908 178.114 176.300 -0.158 0.000 0.992 39 D CA 1.655 55.543 54.000 -0.187 0.000 0.833 39 D CB -0.329 40.387 40.800 -0.140 0.000 0.954 39 D HN 0.607 nan 8.370 nan 0.000 0.455 40 Y N 1.571 121.734 120.300 -0.228 0.000 2.145 40 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 40 Y C 2.203 177.935 175.900 -0.280 0.000 1.145 40 Y CA 1.157 59.133 58.100 -0.208 0.000 1.148 40 Y CB -0.422 37.930 38.460 -0.180 0.000 0.981 40 Y HN -0.200 nan 8.280 nan 0.000 0.507 41 V N 1.092 120.720 119.914 -0.478 0.000 2.343 41 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 41 V C 2.450 178.136 176.094 -0.681 0.000 1.051 41 V CA 2.316 64.162 62.300 -0.756 0.000 1.036 41 V CB -0.744 30.536 31.823 -0.905 0.000 0.654 41 V HN 0.360 nan 8.190 nan 0.000 0.451 42 K N 0.291 120.400 120.400 -0.485 0.000 2.057 42 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 42 K C 2.197 178.628 176.600 -0.283 0.000 1.049 42 K CA 1.575 57.657 56.287 -0.341 0.000 0.931 42 K CB -0.328 32.035 32.500 -0.229 0.000 0.714 42 K HN 0.430 nan 8.250 nan 0.000 0.440 43 A N 1.623 124.267 122.820 -0.294 0.000 1.902 43 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 43 A C 1.902 179.335 177.584 -0.253 0.000 1.181 43 A CA 1.454 53.353 52.037 -0.229 0.000 0.623 43 A CB -0.324 18.550 19.000 -0.211 0.000 0.818 43 A HN 0.193 nan 8.150 nan 0.000 0.443 44 K N -0.108 120.051 120.400 -0.402 0.000 2.057 44 K HA -0.053 4.265 4.320 -0.002 0.000 0.207 44 K C 1.909 178.371 176.600 -0.229 0.000 1.049 44 K CA 1.274 57.353 56.287 -0.347 0.000 0.931 44 K CB -0.722 31.477 32.500 -0.503 0.000 0.714 44 K HN 0.561 nan 8.250 nan 0.000 0.440 45 L N 1.134 122.189 121.223 -0.281 0.000 2.056 45 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 45 L C 2.022 178.947 176.870 0.092 0.000 1.078 45 L CA 1.117 55.867 54.840 -0.149 0.000 0.749 45 L CB -0.465 41.407 42.059 -0.311 0.000 0.901 45 L HN 0.073 nan 8.230 nan 0.000 0.433 46 D N 0.420 120.827 120.400 0.011 0.000 2.117 46 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 46 D C 2.255 178.598 176.300 0.072 0.000 0.987 46 D CA 1.552 55.589 54.000 0.062 0.000 0.829 46 D CB -0.030 40.772 40.800 0.004 0.000 0.961 46 D HN 0.310 nan 8.370 nan 0.000 0.460 47 A N 0.695 123.531 122.820 0.027 0.000 2.019 47 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 47 A C 2.148 179.784 177.584 0.086 0.000 1.164 47 A CA 1.750 53.807 52.037 0.035 0.000 0.644 47 A CB -0.346 18.652 19.000 -0.004 0.000 0.805 47 A HN 0.222 nan 8.150 nan 0.000 0.449 48 A N -2.090 120.818 122.820 0.146 0.000 2.251 48 A HA 0.424 4.743 4.320 -0.002 0.000 0.209 48 A C 1.706 179.484 177.584 0.323 0.000 1.187 48 A CA 1.195 53.370 52.037 0.230 0.000 0.823 48 A CB -0.656 18.511 19.000 0.278 0.000 0.846 48 A HN 1.798 nan 8.150 nan 0.000 0.486 49 G N -2.643 106.316 108.800 0.265 0.000 2.163 49 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.213 49 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.213 49 G C 0.006 175.003 174.900 0.161 0.000 0.991 49 G CA 0.071 45.276 45.100 0.176 0.000 0.653 49 G HN 0.359 nan 8.290 nan 0.000 0.518 50 Y N 1.030 121.505 120.300 0.291 0.000 2.299 50 Y HA 0.530 5.079 4.550 -0.002 0.000 0.335 50 Y C 1.380 177.381 175.900 0.168 0.000 1.287 50 Y CA 0.725 59.013 58.100 0.314 0.000 1.424 50 Y CB 0.938 39.566 38.460 0.280 0.000 1.326 50 Y HN 0.020 nan 8.280 nan 0.000 0.567 51 T N 2.020 116.763 114.554 0.314 0.000 2.733 51 T HA 0.311 4.660 4.350 -0.002 0.000 0.294 51 T C -0.317 174.539 174.700 0.260 0.000 0.956 51 T CA -0.746 61.485 62.100 0.218 0.000 0.987 51 T CB -0.104 68.867 68.868 0.171 0.000 0.920 51 T HN 0.654 nan 8.240 nan 0.000 0.470 52 T N 0.847 115.517 114.554 0.194 0.000 2.895 52 T HA 0.709 5.058 4.350 -0.002 0.000 0.283 52 T C -0.289 174.505 174.700 0.156 0.000 1.014 52 T CA -0.800 61.406 62.100 0.176 0.000 1.037 52 T CB 1.521 70.451 68.868 0.104 0.000 1.006 52 T HN 0.352 nan 8.240 nan 0.000 0.468 53 T N 2.941 117.605 114.554 0.182 0.000 2.881 53 T HA 0.516 4.865 4.350 -0.002 0.000 0.290 53 T C -1.080 173.744 174.700 0.207 0.000 1.000 53 T CA -0.634 61.580 62.100 0.190 0.000 0.978 53 T CB 1.365 70.372 68.868 0.231 0.000 0.997 53 T HN 0.542 nan 8.240 nan 0.000 0.443 54 L N 3.530 124.871 121.223 0.196 0.000 2.264 54 L HA 0.458 4.797 4.340 -0.002 0.000 0.289 54 L C 0.053 177.103 176.870 0.300 0.000 1.044 54 L CA -0.125 54.857 54.840 0.236 0.000 0.807 54 L CB 1.271 43.437 42.059 0.179 0.000 1.192 54 L HN 0.630 nan 8.230 nan 0.000 0.425 55 Q N 4.368 124.394 119.800 0.376 0.000 2.325 55 Q HA 0.357 4.696 4.340 -0.002 0.000 0.262 55 Q C -0.998 175.188 176.000 0.310 0.000 0.968 55 Q CA -0.521 55.521 55.803 0.399 0.000 0.877 55 Q CB 1.257 30.319 28.738 0.540 0.000 1.253 55 Q HN 0.698 nan 8.270 nan 0.000 0.448 56 Q N 4.152 124.037 119.800 0.142 0.000 2.235 56 Q HA 0.586 4.925 4.340 -0.002 0.000 0.256 56 Q C -1.490 174.316 176.000 -0.324 0.000 0.951 56 Q CA -0.577 55.111 55.803 -0.192 0.000 0.890 56 Q CB 0.875 29.537 28.738 -0.126 0.000 1.279 56 Q HN 0.593 nan 8.270 nan 0.000 0.444 57 F N -1.591 118.063 119.950 -0.493 0.000 2.711 57 F HA 0.655 5.180 4.527 -0.002 0.000 0.313 57 F C -1.257 174.348 175.800 -0.325 0.000 1.141 57 F CA -1.009 56.623 58.000 -0.614 0.000 0.941 57 F CB 1.604 39.903 39.000 -1.168 0.000 1.349 57 F HN 0.289 nan 8.300 nan 0.000 0.464 58 T N 0.943 115.515 114.554 0.030 0.000 2.824 58 T HA 0.634 4.983 4.350 -0.002 0.000 0.282 58 T C -1.267 173.532 174.700 0.165 0.000 0.993 58 T CA -0.675 61.446 62.100 0.034 0.000 0.967 58 T CB 1.452 70.323 68.868 0.006 0.000 0.960 58 T HN 0.795 nan 8.240 nan 0.000 0.441 59 S N 1.386 117.204 115.700 0.197 0.000 2.572 59 S HA 0.581 5.050 4.470 -0.002 0.000 0.274 59 S C 0.660 175.368 174.600 0.180 0.000 1.150 59 S CA 0.251 58.542 58.200 0.152 0.000 0.944 59 S CB 0.936 64.165 63.200 0.049 0.000 1.071 59 S HN 1.338 nan 8.310 nan 0.000 0.479 60 G N 2.557 111.411 108.800 0.090 0.000 2.366 60 G HA2 0.011 3.970 3.960 -0.002 0.000 0.299 60 G HA3 0.011 3.970 3.960 -0.002 0.000 0.299 60 G C 1.320 176.263 174.900 0.072 0.000 1.020 60 G CA 0.980 46.125 45.100 0.075 0.000 1.026 60 G HN 2.199 nan 8.290 nan 0.000 0.512 61 G N -2.333 106.500 108.800 0.055 0.000 2.184 61 G HA2 0.177 4.136 3.960 -0.002 0.000 0.264 61 G HA3 0.177 4.136 3.960 -0.002 0.000 0.264 61 G C 0.657 175.560 174.900 0.005 0.000 0.975 61 G CA 1.402 46.518 45.100 0.026 0.000 0.642 61 G HN 2.424 nan 8.290 nan 0.000 0.536 62 A N -0.813 122.019 122.820 0.021 0.000 2.423 62 A HA 0.858 5.177 4.320 -0.002 0.000 0.304 62 A C 0.148 177.647 177.584 -0.141 0.000 1.104 62 A CA 0.463 52.441 52.037 -0.098 0.000 0.757 62 A CB 1.180 20.047 19.000 -0.222 0.000 1.313 62 A HN 0.670 nan 8.150 nan 0.000 0.423 63 T N 1.069 115.473 114.554 -0.251 0.000 2.884 63 T HA 0.529 4.878 4.350 -0.002 0.000 0.298 63 T C 0.574 174.904 174.700 -0.617 0.000 0.998 63 T CA 0.743 62.595 62.100 -0.414 0.000 1.124 63 T CB 1.000 69.637 68.868 -0.385 0.000 0.931 63 T HN 1.072 nan 8.240 nan 0.000 0.531 64 G N 1.276 109.493 108.800 -0.973 0.000 2.714 64 G HA2 0.717 4.676 3.960 -0.002 0.000 0.292 64 G HA3 0.717 4.676 3.960 -0.002 0.000 0.292 64 G C -2.050 171.923 174.900 -1.545 0.000 1.308 64 G CA -0.715 43.798 45.100 -0.978 0.000 0.964 64 G HN 0.596 nan 8.290 nan 0.000 0.484 65 Y N -0.776 119.357 120.300 -0.279 0.000 2.534 65 Y HA 0.478 5.028 4.550 -0.001 0.000 0.345 65 Y C -0.165 176.034 175.900 0.498 0.000 1.031 65 Y CA -1.236 56.906 58.100 0.070 0.000 1.022 65 Y CB 2.329 40.910 38.460 0.201 0.000 1.292 65 Y HN 0.325 nan 8.280 nan 0.000 0.459 66 N N 1.648 120.763 118.700 0.693 0.000 2.370 66 N HA 0.536 5.275 4.740 -0.002 0.000 0.303 66 N C -1.820 173.963 175.510 0.455 0.000 1.103 66 N CA -0.693 52.747 53.050 0.650 0.000 0.848 66 N CB 2.512 41.434 38.487 0.726 0.000 1.235 66 N HN 0.601 nan 8.380 nan 0.000 0.496 67 L N 2.637 124.067 121.223 0.345 0.000 2.325 67 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 67 L C -1.346 175.689 176.870 0.274 0.000 1.004 67 L CA -0.445 54.556 54.840 0.268 0.000 0.823 67 L CB 0.699 42.859 42.059 0.169 0.000 1.236 67 L HN 0.334 nan 8.230 nan 0.000 0.415 68 I N 4.926 125.645 120.570 0.248 0.000 2.404 68 I HA 0.706 4.875 4.170 -0.002 0.000 0.293 68 I C -0.010 176.276 176.117 0.282 0.000 0.992 68 I CA -0.684 60.750 61.300 0.224 0.000 1.149 68 I CB 1.295 39.452 38.000 0.261 0.000 1.315 68 I HN 0.789 nan 8.210 nan 0.000 0.446 69 A N 6.763 129.784 122.820 0.336 0.000 2.343 69 A HA 0.645 4.964 4.320 -0.002 0.000 0.308 69 A C -0.653 177.237 177.584 0.509 0.000 1.092 69 A CA -0.738 51.540 52.037 0.402 0.000 0.751 69 A CB 1.066 20.260 19.000 0.324 0.000 1.203 69 A HN 0.724 nan 8.150 nan 0.000 0.452 70 N N 1.925 120.944 118.700 0.532 0.000 2.372 70 N HA 0.209 4.948 4.740 -0.002 0.000 0.291 70 N C -1.269 174.551 175.510 0.516 0.000 1.024 70 N CA -0.185 53.156 53.050 0.484 0.000 0.873 70 N CB 1.779 40.536 38.487 0.451 0.000 1.206 70 N HN 0.853 nan 8.380 nan 0.000 0.486 71 W N 5.068 126.413 121.300 0.075 0.000 2.342 71 W HA 0.279 4.938 4.660 -0.002 0.000 0.310 71 W C -2.447 174.036 176.519 -0.060 0.000 1.128 71 W CA -1.688 55.540 57.345 -0.195 0.000 1.322 71 W CB 0.932 30.261 29.460 -0.218 0.000 1.251 71 W HN 0.328 nan 8.180 nan 0.000 0.439 72 P HA 0.167 nan 4.420 nan 0.000 0.264 72 P C 0.204 177.293 177.300 -0.351 0.000 1.183 72 P CA 1.101 64.016 63.100 -0.307 0.000 0.763 72 P CB 0.677 32.165 31.700 -0.353 0.000 0.807 73 G N 0.835 109.573 108.800 -0.102 0.000 2.408 73 G HA2 0.483 4.442 3.960 -0.002 0.000 0.682 73 G HA3 0.483 4.442 3.960 -0.002 0.000 0.682 73 G C -0.257 174.674 174.900 0.052 0.000 1.303 73 G CA 0.282 45.322 45.100 -0.101 0.000 0.966 73 G HN 0.979 nan 8.290 nan 0.000 0.560 74 G N -0.771 108.021 108.800 -0.013 0.000 2.814 74 G HA2 0.343 4.302 3.960 -0.002 0.000 0.677 74 G HA3 0.343 4.302 3.960 -0.002 0.000 0.677 74 G C -0.258 174.659 174.900 0.028 0.000 1.429 74 G CA 0.840 45.950 45.100 0.018 0.000 0.868 74 G HN 1.978 nan 8.290 nan 0.000 0.553 75 D N 1.084 121.498 120.400 0.024 0.000 2.358 75 D HA 0.361 5.000 4.640 -0.002 0.000 0.258 75 D C -0.221 176.091 176.300 0.019 0.000 1.223 75 D CA -1.631 52.375 54.000 0.010 0.000 0.886 75 D CB 1.195 42.001 40.800 0.011 0.000 1.120 75 D HN 0.086 nan 8.370 nan 0.000 0.482 76 P HA -0.059 nan 4.420 nan 0.000 0.226 76 P C 0.363 177.647 177.300 -0.026 0.000 1.153 76 P CA 0.669 63.718 63.100 -0.084 0.000 0.777 76 P CB 0.331 31.968 31.700 -0.104 0.000 0.794 77 N N -0.109 118.589 118.700 -0.003 0.000 2.336 77 N HA 0.047 4.786 4.740 -0.002 0.000 0.189 77 N C 0.110 175.638 175.510 0.030 0.000 1.113 77 N CA 0.403 53.459 53.050 0.011 0.000 0.858 77 N CB 0.399 38.889 38.487 0.004 0.000 0.970 77 N HN 0.293 nan 8.380 nan 0.000 0.471 78 K N 0.939 121.364 120.400 0.042 0.000 2.690 78 K HA 0.375 4.694 4.320 -0.002 0.000 0.243 78 K C -1.295 175.352 176.600 0.078 0.000 0.982 78 K CA -0.284 56.034 56.287 0.050 0.000 0.955 78 K CB 2.601 35.120 32.500 0.033 0.000 1.185 78 K HN -0.251 nan 8.250 nan 0.000 0.467 79 V N 3.757 123.730 119.914 0.098 0.000 2.435 79 V HA 0.378 4.497 4.120 -0.002 0.000 0.290 79 V C -0.712 175.419 176.094 0.062 0.000 1.030 79 V CA -0.955 61.423 62.300 0.129 0.000 0.881 79 V CB 1.559 33.502 31.823 0.200 0.000 0.983 79 V HN 0.522 nan 8.190 nan 0.000 0.445 80 L N 6.494 127.708 121.223 -0.016 0.000 2.296 80 L HA 0.666 5.004 4.340 -0.002 0.000 0.286 80 L C -0.354 176.435 176.870 -0.135 0.000 1.023 80 L CA 0.194 54.996 54.840 -0.064 0.000 0.812 80 L CB 1.233 43.232 42.059 -0.100 0.000 1.223 80 L HN 0.629 nan 8.230 nan 0.000 0.421 81 M N 4.221 123.769 119.600 -0.087 0.000 2.598 81 M HA 0.798 5.277 4.480 -0.002 0.000 0.317 81 M C -0.693 175.504 176.300 -0.171 0.000 1.179 81 M CA -0.694 54.535 55.300 -0.118 0.000 0.936 81 M CB 2.188 34.845 32.600 0.096 0.000 1.713 81 M HN 0.738 nan 8.290 nan 0.000 0.460 82 A N 1.218 123.911 122.820 -0.211 0.000 2.449 82 A HA 0.972 5.291 4.320 -0.002 0.000 0.302 82 A C -0.653 176.895 177.584 -0.060 0.000 1.048 82 A CA -0.502 51.463 52.037 -0.119 0.000 0.708 82 A CB 1.781 20.861 19.000 0.132 0.000 1.274 82 A HN 0.927 nan 8.150 nan 0.000 0.410 83 G N -0.745 108.037 108.800 -0.030 0.000 2.682 83 G HA2 0.926 4.885 3.960 -0.002 0.000 0.290 83 G HA3 0.926 4.885 3.960 -0.002 0.000 0.290 83 G C -1.001 173.972 174.900 0.122 0.000 1.425 83 G CA 0.049 45.131 45.100 -0.029 0.000 0.807 83 G HN 2.108 nan 8.290 nan 0.000 0.482 84 A N -0.180 122.614 122.820 -0.043 0.000 2.577 84 A HA 0.700 5.019 4.320 -0.002 0.000 0.297 84 A C -0.821 176.945 177.584 0.305 0.000 1.060 84 A CA -0.657 51.499 52.037 0.197 0.000 0.697 84 A CB 0.666 19.707 19.000 0.068 0.000 1.281 84 A HN 1.900 nan 8.150 nan 0.000 0.402 85 H N 0.359 119.704 119.070 0.458 0.000 2.582 85 H HA 0.582 5.137 4.556 -0.001 0.000 0.345 85 H C 0.309 175.900 175.328 0.438 0.000 1.104 85 H CA -0.514 55.834 56.048 0.501 0.000 1.390 85 H CB 0.876 30.915 29.762 0.462 0.000 1.461 85 H HN 0.525 nan 8.280 nan 0.000 0.551 86 L N 1.576 123.136 121.223 0.562 0.000 2.585 86 L HA 0.124 4.463 4.340 -0.002 0.000 0.226 86 L C -0.124 177.098 176.870 0.587 0.000 1.113 86 L CA 0.138 55.279 54.840 0.502 0.000 0.876 86 L CB -0.376 41.992 42.059 0.515 0.000 1.072 86 L HN 0.913 nan 8.230 nan 0.000 0.468 87 D N -0.462 120.343 120.400 0.676 0.000 2.312 87 D HA 0.267 4.906 4.640 -0.002 0.000 0.248 87 D C 0.007 176.569 176.300 0.436 0.000 1.086 87 D CA -0.029 54.291 54.000 0.532 0.000 0.948 87 D CB 1.215 42.149 40.800 0.223 0.000 1.162 87 D HN 0.193 nan 8.370 nan 0.000 0.446 88 S N -0.669 115.208 115.700 0.295 0.000 2.726 88 S HA 0.616 5.085 4.470 -0.002 0.000 0.308 88 S C 0.414 175.074 174.600 0.099 0.000 1.115 88 S CA -0.749 57.576 58.200 0.207 0.000 0.965 88 S CB 1.002 64.294 63.200 0.153 0.000 1.145 88 S HN 0.630 nan 8.310 nan 0.000 0.532 89 V N -0.163 119.743 119.914 -0.013 0.000 3.264 89 V HA 0.463 4.582 4.120 -0.002 0.000 0.304 89 V C 1.224 177.298 176.094 -0.033 0.000 1.086 89 V CA 0.033 62.261 62.300 -0.120 0.000 1.090 89 V CB 0.593 32.213 31.823 -0.338 0.000 1.112 89 V HN 1.210 nan 8.190 nan 0.000 0.472 90 S N -0.558 115.122 115.700 -0.033 0.000 2.603 90 S HA -0.038 4.430 4.470 -0.002 0.000 0.220 90 S C 1.422 176.021 174.600 -0.002 0.000 0.967 90 S CA 0.488 58.688 58.200 0.000 0.000 0.920 90 S CB -0.548 62.654 63.200 0.005 0.000 0.773 90 S HN 0.949 nan 8.310 nan 0.000 0.529 91 S N 0.922 116.611 115.700 -0.017 0.000 2.522 91 S HA 0.465 4.934 4.470 -0.002 0.000 0.227 91 S C 1.037 175.645 174.600 0.014 0.000 0.986 91 S CA 0.229 58.428 58.200 -0.002 0.000 0.929 91 S CB -0.034 63.162 63.200 -0.005 0.000 0.769 91 S HN 0.875 nan 8.310 nan 0.000 0.529 92 G N -0.229 108.585 108.800 0.023 0.000 2.490 92 G HA2 0.539 4.498 3.960 -0.002 0.000 0.308 92 G HA3 0.539 4.498 3.960 -0.002 0.000 0.308 92 G C 0.156 175.085 174.900 0.049 0.000 1.286 92 G CA -0.226 44.896 45.100 0.036 0.000 0.825 92 G HN 0.113 nan 8.290 nan 0.000 0.479 93 A N -1.085 121.766 122.820 0.052 0.000 2.119 93 A HA 0.461 4.780 4.320 -0.002 0.000 0.216 93 A C 1.998 179.630 177.584 0.080 0.000 1.152 93 A CA 1.693 53.764 52.037 0.056 0.000 0.708 93 A CB -0.860 18.163 19.000 0.038 0.000 0.805 93 A HN 2.769 nan 8.150 nan 0.000 0.460 94 G N -0.141 108.718 108.800 0.098 0.000 2.350 94 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.298 94 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.298 94 G C 0.520 175.489 174.900 0.116 0.000 1.037 94 G CA 0.348 45.529 45.100 0.135 0.000 1.074 94 G HN 0.245 nan 8.290 nan 0.000 0.511 95 I N 0.371 120.998 120.570 0.096 0.000 2.193 95 I HA -0.080 4.089 4.170 -0.002 0.000 0.240 95 I C 2.448 178.618 176.117 0.089 0.000 1.084 95 I CA 1.927 63.273 61.300 0.076 0.000 1.365 95 I CB -0.987 37.047 38.000 0.055 0.000 1.064 95 I HN 0.431 nan 8.210 nan 0.000 0.410 96 N N 0.645 119.408 118.700 0.105 0.000 2.171 96 N HA -0.154 4.584 4.740 -0.002 0.000 0.184 96 N C 0.318 175.920 175.510 0.153 0.000 1.021 96 N CA 1.040 54.157 53.050 0.112 0.000 0.854 96 N CB 0.029 38.582 38.487 0.110 0.000 0.994 96 N HN 0.161 nan 8.380 nan 0.000 0.426 97 D N -0.399 120.125 120.400 0.207 0.000 2.462 97 D HA 0.244 4.883 4.640 -0.002 0.000 0.249 97 D C -1.232 175.198 176.300 0.217 0.000 1.117 97 D CA -0.257 53.906 54.000 0.273 0.000 0.900 97 D CB -0.679 40.391 40.800 0.449 0.000 1.039 97 D HN 0.270 nan 8.370 nan 0.000 0.516 98 N N 2.637 121.365 118.700 0.047 0.000 2.628 98 N HA 0.135 4.874 4.740 -0.002 0.000 0.299 98 N C 0.976 176.493 175.510 0.012 0.000 1.834 98 N CA -0.296 52.726 53.050 -0.047 0.000 0.871 98 N CB 0.448 38.636 38.487 -0.497 0.000 1.377 98 N HN 0.414 nan 8.380 nan 0.000 0.493 99 G N 0.256 109.097 108.800 0.069 0.000 2.432 99 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 99 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 99 G C 1.570 176.524 174.900 0.090 0.000 1.135 99 G CA 1.337 46.487 45.100 0.083 0.000 0.767 99 G HN 0.502 nan 8.290 nan 0.000 0.550 100 S N 0.862 116.612 115.700 0.084 0.000 2.353 100 S HA -0.029 4.440 4.470 -0.002 0.000 0.222 100 S C 2.502 177.154 174.600 0.086 0.000 1.035 100 S CA 1.775 60.022 58.200 0.079 0.000 1.025 100 S CB -1.130 62.114 63.200 0.074 0.000 0.902 100 S HN 0.438 nan 8.310 nan 0.000 0.440 101 G N 1.053 109.919 108.800 0.110 0.000 2.421 101 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 101 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 101 G C 1.652 176.623 174.900 0.119 0.000 1.171 101 G CA 1.023 46.207 45.100 0.141 0.000 0.775 101 G HN 0.579 nan 8.290 nan 0.000 0.543 102 S N 0.980 116.775 115.700 0.158 0.000 2.370 102 S HA -0.046 4.423 4.470 -0.002 0.000 0.226 102 S C 2.752 177.527 174.600 0.291 0.000 1.033 102 S CA 1.303 59.689 58.200 0.311 0.000 1.011 102 S CB -0.354 63.049 63.200 0.337 0.000 0.852 102 S HN 0.587 nan 8.310 nan 0.000 0.457 103 A N 1.218 124.131 122.820 0.155 0.000 1.968 103 A HA 0.252 4.571 4.320 -0.002 0.000 0.217 103 A C 2.306 179.939 177.584 0.082 0.000 1.169 103 A CA 1.464 53.573 52.037 0.120 0.000 0.638 103 A CB -0.888 18.216 19.000 0.173 0.000 0.812 103 A HN 0.496 nan 8.150 nan 0.000 0.446 104 A N -0.510 122.325 122.820 0.026 0.000 1.898 104 A HA 0.016 4.334 4.320 -0.002 0.000 0.216 104 A C 2.189 179.684 177.584 -0.149 0.000 1.181 104 A CA 1.734 53.725 52.037 -0.078 0.000 0.620 104 A CB -0.825 18.073 19.000 -0.169 0.000 0.819 104 A HN 0.355 nan 8.150 nan 0.000 0.442 105 V N -0.265 119.571 119.914 -0.130 0.000 2.427 105 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 105 V C 2.471 178.503 176.094 -0.103 0.000 1.051 105 V CA 1.800 63.987 62.300 -0.187 0.000 1.048 105 V CB -0.671 31.000 31.823 -0.254 0.000 0.666 105 V HN 0.595 nan 8.190 nan 0.000 0.456 106 L N 0.591 121.884 121.223 0.117 0.000 2.017 106 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 106 L C 2.362 179.103 176.870 -0.214 0.000 1.073 106 L CA 2.277 57.086 54.840 -0.052 0.000 0.745 106 L CB -0.748 41.125 42.059 -0.309 0.000 0.894 106 L HN 0.355 nan 8.230 nan 0.000 0.432 107 E N -1.042 119.094 120.200 -0.105 0.000 2.150 107 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 107 E C 1.980 178.532 176.600 -0.080 0.000 0.985 107 E CA 1.643 58.037 56.400 -0.009 0.000 0.814 107 E CB -0.288 29.474 29.700 0.103 0.000 0.752 107 E HN 0.533 nan 8.360 nan 0.000 0.466 108 T N -0.061 114.410 114.554 -0.138 0.000 2.777 108 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 108 T C 1.788 176.371 174.700 -0.195 0.000 1.040 108 T CA 1.349 63.388 62.100 -0.101 0.000 1.141 108 T CB -0.433 68.382 68.868 -0.088 0.000 0.868 108 T HN 0.341 nan 8.240 nan 0.000 0.444 109 A N 1.265 123.753 122.820 -0.553 0.000 1.902 109 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 109 A C 2.278 179.696 177.584 -0.276 0.000 1.181 109 A CA 1.204 52.786 52.037 -0.758 0.000 0.623 109 A CB -0.803 17.458 19.000 -1.231 0.000 0.818 109 A HN 0.482 nan 8.150 nan 0.000 0.443 110 L N -0.983 120.116 121.223 -0.206 0.000 2.141 110 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 110 L C 3.066 179.923 176.870 -0.021 0.000 1.094 110 L CA 0.840 55.639 54.840 -0.069 0.000 0.763 110 L CB -0.585 41.446 42.059 -0.047 0.000 0.908 110 L HN 0.441 nan 8.230 nan 0.000 0.437 111 A N -0.087 122.735 122.820 0.003 0.000 1.940 111 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 111 A C 2.366 180.057 177.584 0.179 0.000 1.176 111 A CA 1.701 53.793 52.037 0.091 0.000 0.631 111 A CB -0.785 18.284 19.000 0.115 0.000 0.814 111 A HN 0.187 nan 8.150 nan 0.000 0.446 112 V N -0.370 119.591 119.914 0.078 0.000 2.287 112 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 112 V C 2.877 178.832 176.094 -0.231 0.000 1.053 112 V CA 2.467 64.692 62.300 -0.124 0.000 1.027 112 V CB -0.751 30.787 31.823 -0.474 0.000 0.646 112 V HN 0.704 nan 8.190 nan 0.000 0.447 113 S N -0.706 114.778 115.700 -0.360 0.000 2.368 113 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 113 S C 2.197 176.843 174.600 0.077 0.000 1.029 113 S CA 1.701 59.782 58.200 -0.198 0.000 0.988 113 S CB -0.301 62.813 63.200 -0.143 0.000 0.838 113 S HN 0.512 nan 8.310 nan 0.000 0.462 114 R N 0.246 120.785 120.500 0.066 0.000 2.120 114 R HA 0.053 4.392 4.340 -0.002 0.000 0.234 114 R C 2.217 178.586 176.300 0.114 0.000 1.123 114 R CA 1.258 57.409 56.100 0.086 0.000 0.975 114 R CB -0.428 29.908 30.300 0.059 0.000 0.866 114 R HN 0.492 nan 8.270 nan 0.000 0.446 115 A N -0.524 122.391 122.820 0.158 0.000 2.123 115 A HA 0.172 4.491 4.320 -0.002 0.000 0.214 115 A C 1.301 179.028 177.584 0.238 0.000 1.152 115 A CA 0.762 52.922 52.037 0.205 0.000 0.728 115 A CB -0.194 19.000 19.000 0.323 0.000 0.814 115 A HN 0.475 nan 8.150 nan 0.000 0.464 116 G N -1.661 107.290 108.800 0.251 0.000 2.246 116 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.273 116 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.273 116 G C -0.075 175.027 174.900 0.337 0.000 1.055 116 G CA 0.287 45.554 45.100 0.279 0.000 0.851 116 G HN 0.841 nan 8.290 nan 0.000 0.500 117 Y N 0.428 120.842 120.300 0.190 0.000 2.442 117 Y HA 0.477 5.026 4.550 -0.002 0.000 0.330 117 Y C 0.551 176.561 175.900 0.183 0.000 1.129 117 Y CA -0.633 57.536 58.100 0.116 0.000 1.365 117 Y CB 0.969 39.364 38.460 -0.109 0.000 1.233 117 Y HN 0.354 nan 8.280 nan 0.000 0.529 118 Q N 9.338 129.020 119.800 -0.196 0.000 2.571 118 Q HA 0.380 4.719 4.340 -0.002 0.000 0.243 118 Q C -2.643 172.997 176.000 -0.599 0.000 1.055 118 Q CA -2.254 53.382 55.803 -0.277 0.000 0.815 118 Q CB 0.710 29.403 28.738 -0.074 0.000 1.151 118 Q HN 0.469 nan 8.270 nan 0.000 0.519 119 P HA 0.105 nan 4.420 nan 0.000 0.274 119 P C -0.329 176.809 177.300 -0.270 0.000 1.246 119 P CA -0.139 62.515 63.100 -0.744 0.000 0.795 119 P CB 1.230 32.522 31.700 -0.680 0.000 1.006 120 D N -0.124 120.192 120.400 -0.140 0.000 2.120 120 D HA -0.028 4.611 4.640 -0.002 0.000 0.202 120 D C 0.443 176.716 176.300 -0.044 0.000 0.972 120 D CA 1.333 55.296 54.000 -0.062 0.000 0.837 120 D CB 0.135 40.922 40.800 -0.022 0.000 0.989 120 D HN 0.407 nan 8.370 nan 0.000 0.469 121 K N 0.815 121.188 120.400 -0.045 0.000 2.218 121 K HA 0.143 4.462 4.320 -0.002 0.000 0.276 121 K C -0.027 176.571 176.600 -0.004 0.000 1.022 121 K CA -0.456 55.825 56.287 -0.011 0.000 0.946 121 K CB 1.086 33.577 32.500 -0.016 0.000 1.000 121 K HN 0.078 nan 8.250 nan 0.000 0.468 122 H N 2.393 121.437 119.070 -0.044 0.000 2.764 122 H HA 0.124 4.679 4.556 -0.002 0.000 0.341 122 H C -0.759 174.548 175.328 -0.035 0.000 1.072 122 H CA 0.071 56.101 56.048 -0.029 0.000 1.444 122 H CB 0.366 30.123 29.762 -0.008 0.000 1.458 122 H HN 0.325 nan 8.280 nan 0.000 0.572 123 L N 6.220 127.062 121.223 -0.636 0.000 2.307 123 L HA 0.466 4.805 4.340 -0.002 0.000 0.282 123 L C 0.201 176.700 176.870 -0.619 0.000 1.051 123 L CA -0.568 53.950 54.840 -0.536 0.000 0.804 123 L CB 1.166 43.015 42.059 -0.350 0.000 1.197 123 L HN 0.644 nan 8.230 nan 0.000 0.431 124 R N 2.827 123.010 120.500 -0.527 0.000 2.574 124 R HA 0.576 4.915 4.340 -0.002 0.000 0.288 124 R C -1.812 174.198 176.300 -0.483 0.000 1.004 124 R CA -0.495 55.446 56.100 -0.265 0.000 0.895 124 R CB 1.454 31.770 30.300 0.027 0.000 1.191 124 R HN 0.327 nan 8.270 nan 0.000 0.444 125 F N 1.904 121.833 119.950 -0.035 0.000 2.538 125 F HA 0.794 5.321 4.527 -0.001 0.000 0.325 125 F C 0.136 175.681 175.800 -0.425 0.000 1.066 125 F CA -0.565 57.264 58.000 -0.286 0.000 0.946 125 F CB 2.475 41.265 39.000 -0.350 0.000 1.199 125 F HN 0.637 nan 8.300 nan 0.000 0.473 126 A N 1.815 124.242 122.820 -0.656 0.000 2.515 126 A HA 0.700 5.019 4.320 -0.002 0.000 0.298 126 A C -2.098 174.757 177.584 -1.215 0.000 1.059 126 A CA -0.619 50.929 52.037 -0.815 0.000 0.698 126 A CB 1.417 19.654 19.000 -1.270 0.000 1.289 126 A HN 0.759 nan 8.150 nan 0.000 0.404 127 W N 1.804 122.771 121.300 -0.555 0.000 2.475 127 W HA 0.408 5.067 4.660 -0.002 0.000 0.320 127 W C -1.449 174.971 176.519 -0.165 0.000 1.022 127 W CA -0.627 56.533 57.345 -0.308 0.000 1.240 127 W CB 1.476 30.878 29.460 -0.097 0.000 1.328 127 W HN 0.753 nan 8.180 nan 0.000 0.439 128 W N 1.995 123.563 121.300 0.446 0.000 2.376 128 W HA 0.536 5.195 4.660 -0.001 0.000 0.322 128 W C 0.802 177.617 176.519 0.494 0.000 1.160 128 W CA -0.416 57.179 57.345 0.417 0.000 1.218 128 W CB 0.983 30.629 29.460 0.311 0.000 1.205 128 W HN 0.333 nan 8.180 nan 0.000 0.559 129 G N 0.455 109.702 108.800 0.746 0.000 2.488 129 G HA2 0.485 4.444 3.960 -0.002 0.000 0.318 129 G HA3 0.485 4.444 3.960 -0.002 0.000 0.318 129 G C 0.375 175.459 174.900 0.306 0.000 1.188 129 G CA -0.356 45.021 45.100 0.462 0.000 0.944 129 G HN 1.305 nan 8.290 nan 0.000 0.495 130 A N -0.699 122.154 122.820 0.055 0.000 2.771 130 A HA -0.184 4.135 4.320 -0.002 0.000 0.294 130 A C 1.626 179.166 177.584 -0.074 0.000 1.500 130 A CA 1.556 53.540 52.037 -0.089 0.000 0.829 130 A CB -1.516 17.333 19.000 -0.252 0.000 0.998 130 A HN 0.808 nan 8.150 nan 0.000 0.526 131 E N 0.050 120.247 120.200 -0.006 0.000 2.153 131 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 131 E C 1.423 177.913 176.600 -0.182 0.000 0.988 131 E CA 1.429 57.746 56.400 -0.138 0.000 0.811 131 E CB -0.064 29.426 29.700 -0.350 0.000 0.746 131 E HN 0.781 nan 8.360 nan 0.000 0.466 132 E N 0.136 120.252 120.200 -0.139 0.000 2.418 132 E HA -0.098 4.251 4.350 -0.002 0.000 0.197 132 E C 1.520 178.065 176.600 -0.090 0.000 1.026 132 E CA 0.248 56.584 56.400 -0.108 0.000 0.862 132 E CB 0.084 29.731 29.700 -0.090 0.000 0.799 132 E HN 0.215 nan 8.360 nan 0.000 0.518 133 L N -0.536 120.623 121.223 -0.107 0.000 2.592 133 L HA 0.207 4.546 4.340 -0.002 0.000 0.227 133 L C 1.059 177.868 176.870 -0.101 0.000 1.127 133 L CA 0.584 55.362 54.840 -0.103 0.000 0.884 133 L CB 0.393 42.361 42.059 -0.152 0.000 1.065 133 L HN 0.144 nan 8.230 nan 0.000 0.457 134 G N -0.513 108.222 108.800 -0.107 0.000 2.338 134 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.115 134 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.115 134 G C 0.395 175.212 174.900 -0.139 0.000 1.053 134 G CA -0.333 44.703 45.100 -0.106 0.000 0.733 134 G HN 0.114 nan 8.290 nan 0.000 0.482 135 L N -1.270 119.862 121.223 -0.152 0.000 3.717 135 L HA -0.258 4.081 4.340 -0.002 0.000 0.414 135 L C 2.015 178.748 176.870 -0.228 0.000 1.228 135 L CA 0.493 55.222 54.840 -0.186 0.000 0.918 135 L CB -1.825 40.116 42.059 -0.196 0.000 1.865 135 L HN 0.410 nan 8.230 nan 0.000 0.922 136 I N 0.257 120.691 120.570 -0.228 0.000 2.226 136 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 136 I C 2.591 178.432 176.117 -0.462 0.000 1.100 136 I CA 2.229 63.342 61.300 -0.313 0.000 1.374 136 I CB -1.214 36.596 38.000 -0.317 0.000 1.057 136 I HN 0.529 nan 8.210 nan 0.000 0.413 137 G N 1.049 109.597 108.800 -0.420 0.000 2.402 137 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 137 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 137 G C 1.799 176.588 174.900 -0.186 0.000 1.162 137 G CA 1.232 46.113 45.100 -0.366 0.000 0.777 137 G HN 0.533 nan 8.290 nan 0.000 0.539 138 S N 0.368 115.793 115.700 -0.457 0.000 2.406 138 S HA 0.041 4.509 4.470 -0.002 0.000 0.228 138 S C 2.065 176.312 174.600 -0.589 0.000 1.020 138 S CA 1.281 58.897 58.200 -0.973 0.000 0.965 138 S CB -0.146 62.300 63.200 -1.257 0.000 0.798 138 S HN 0.387 nan 8.310 nan 0.000 0.488 139 K N 0.303 120.453 120.400 -0.416 0.000 2.057 139 K HA 0.039 4.358 4.320 -0.002 0.000 0.206 139 K C 1.816 178.261 176.600 -0.259 0.000 1.050 139 K CA 1.381 57.465 56.287 -0.339 0.000 0.935 139 K CB -0.361 31.983 32.500 -0.260 0.000 0.715 139 K HN 0.408 nan 8.250 nan 0.000 0.439 140 F N 0.587 120.328 119.950 -0.348 0.000 2.102 140 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 140 F C 2.198 177.910 175.800 -0.147 0.000 1.105 140 F CA 1.422 59.266 58.000 -0.260 0.000 1.239 140 F CB -0.437 38.331 39.000 -0.386 0.000 0.991 140 F HN 0.048 nan 8.300 nan 0.000 0.474 141 Y N 0.338 120.596 120.300 -0.070 0.000 2.097 141 Y HA -0.258 4.291 4.550 -0.002 0.000 0.282 141 Y C 2.306 178.053 175.900 -0.254 0.000 1.152 141 Y CA 2.289 60.366 58.100 -0.039 0.000 1.136 141 Y CB -0.857 37.675 38.460 0.120 0.000 0.975 141 Y HN -0.069 nan 8.280 nan 0.000 0.498 142 V N 0.827 120.513 119.914 -0.380 0.000 2.358 142 V HA -0.331 3.788 4.120 -0.002 0.000 0.246 142 V C 1.831 177.669 176.094 -0.428 0.000 1.047 142 V CA 2.335 64.333 62.300 -0.503 0.000 1.035 142 V CB -0.773 30.666 31.823 -0.640 0.000 0.658 142 V HN 0.490 nan 8.190 nan 0.000 0.452 143 N N 0.323 118.778 118.700 -0.408 0.000 2.381 143 N HA -0.105 4.634 4.740 -0.002 0.000 0.182 143 N C 1.312 176.586 175.510 -0.392 0.000 1.025 143 N CA 0.789 53.622 53.050 -0.361 0.000 0.888 143 N CB -0.066 38.212 38.487 -0.348 0.000 0.965 143 N HN 0.498 nan 8.380 nan 0.000 0.438 144 N N 0.396 118.791 118.700 -0.508 0.000 2.280 144 N HA 0.101 4.840 4.740 -0.002 0.000 0.192 144 N C -0.358 174.928 175.510 -0.373 0.000 1.109 144 N CA 0.079 52.848 53.050 -0.468 0.000 0.855 144 N CB 0.855 38.962 38.487 -0.633 0.000 0.974 144 N HN 0.179 nan 8.380 nan 0.000 0.482 145 L N 2.790 123.769 121.223 -0.407 0.000 2.305 145 L HA 0.305 4.644 4.340 -0.002 0.000 0.281 145 L C -1.984 174.767 176.870 -0.197 0.000 1.085 145 L CA -1.487 53.163 54.840 -0.316 0.000 0.813 145 L CB 0.940 42.802 42.059 -0.329 0.000 1.157 145 L HN -0.198 nan 8.230 nan 0.000 0.436 146 P HA 0.108 nan 4.420 nan 0.000 0.272 146 P C 0.463 177.717 177.300 -0.076 0.000 1.230 146 P CA -0.269 62.774 63.100 -0.095 0.000 0.788 146 P CB 0.800 32.460 31.700 -0.066 0.000 0.949 147 S N 1.099 116.761 115.700 -0.063 0.000 2.374 147 S HA -0.232 4.237 4.470 -0.002 0.000 0.227 147 S C 1.919 176.502 174.600 -0.027 0.000 1.037 147 S CA 1.855 60.027 58.200 -0.046 0.000 1.024 147 S CB -0.895 62.282 63.200 -0.039 0.000 0.861 147 S HN 0.631 nan 8.310 nan 0.000 0.456 148 A N 1.306 124.110 122.820 -0.025 0.000 1.933 148 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 148 A C 1.810 179.392 177.584 -0.003 0.000 1.175 148 A CA 1.797 53.826 52.037 -0.013 0.000 0.628 148 A CB -0.551 18.440 19.000 -0.014 0.000 0.814 148 A HN 0.385 nan 8.150 nan 0.000 0.444 149 D N -1.129 119.266 120.400 -0.009 0.000 2.194 149 D HA -0.055 4.584 4.640 -0.002 0.000 0.204 149 D C 2.069 178.392 176.300 0.037 0.000 0.964 149 D CA 0.849 54.856 54.000 0.012 0.000 0.846 149 D CB -0.227 40.571 40.800 -0.004 0.000 0.962 149 D HN 0.461 nan 8.370 nan 0.000 0.490 150 R N 0.692 121.200 120.500 0.013 0.000 2.096 150 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 150 R C 2.043 178.379 176.300 0.060 0.000 1.127 150 R CA 1.519 57.643 56.100 0.039 0.000 0.968 150 R CB 0.014 30.309 30.300 -0.009 0.000 0.861 150 R HN 0.132 nan 8.270 nan 0.000 0.440 151 S N -0.298 115.424 115.700 0.036 0.000 2.555 151 S HA -0.014 4.455 4.470 -0.002 0.000 0.230 151 S C 1.344 175.974 174.600 0.050 0.000 0.978 151 S CA 0.528 58.751 58.200 0.039 0.000 0.934 151 S CB 0.070 63.282 63.200 0.020 0.000 0.766 151 S HN 0.302 nan 8.310 nan 0.000 0.533 152 K N 0.624 121.058 120.400 0.058 0.000 2.418 152 K HA 0.245 4.564 4.320 -0.002 0.000 0.195 152 K C -0.038 176.616 176.600 0.090 0.000 1.035 152 K CA 0.077 56.402 56.287 0.063 0.000 1.003 152 K CB -0.176 32.358 32.500 0.057 0.000 0.793 152 K HN 0.425 nan 8.250 nan 0.000 0.494 153 L N 1.185 122.479 121.223 0.118 0.000 2.433 153 L HA 0.046 4.385 4.340 -0.002 0.000 0.275 153 L C 1.208 178.143 176.870 0.109 0.000 1.128 153 L CA -0.427 54.500 54.840 0.145 0.000 0.875 153 L CB 0.967 43.156 42.059 0.217 0.000 1.171 153 L HN 0.119 nan 8.230 nan 0.000 0.463 154 A N 3.258 126.129 122.820 0.084 0.000 2.132 154 A HA 0.463 4.782 4.320 -0.002 0.000 0.213 154 A C 0.946 178.564 177.584 0.056 0.000 1.154 154 A CA 0.839 52.912 52.037 0.059 0.000 0.753 154 A CB 0.079 19.101 19.000 0.038 0.000 0.826 154 A HN 0.819 nan 8.150 nan 0.000 0.469 155 G N -2.552 106.286 108.800 0.062 0.000 2.387 155 G HA2 0.415 4.374 3.960 -0.002 0.000 0.294 155 G HA3 0.415 4.374 3.960 -0.002 0.000 0.294 155 G C -1.908 173.019 174.900 0.045 0.000 1.509 155 G CA -0.391 44.741 45.100 0.053 0.000 0.806 155 G HN 0.566 nan 8.290 nan 0.000 0.546 156 Y N 0.811 121.038 120.300 -0.121 0.000 2.346 156 Y HA 0.731 5.280 4.550 -0.002 0.000 0.332 156 Y C -1.086 174.710 175.900 -0.173 0.000 0.985 156 Y CA -1.185 56.753 58.100 -0.271 0.000 1.112 156 Y CB 1.438 39.462 38.460 -0.727 0.000 1.170 156 Y HN 0.521 nan 8.280 nan 0.000 0.447 157 L N 5.884 126.560 121.223 -0.911 0.000 2.307 157 L HA 0.491 4.830 4.340 -0.002 0.000 0.284 157 L C -0.634 175.482 176.870 -1.257 0.000 1.023 157 L CA -0.830 53.531 54.840 -0.797 0.000 0.810 157 L CB 1.583 43.458 42.059 -0.308 0.000 1.231 157 L HN 0.641 nan 8.230 nan 0.000 0.423 158 N N 2.010 120.026 118.700 -1.141 0.000 2.362 158 N HA 0.600 5.339 4.740 -0.002 0.000 0.298 158 N C -1.593 173.302 175.510 -1.024 0.000 1.048 158 N CA -0.301 52.301 53.050 -0.746 0.000 0.858 158 N CB 1.088 39.500 38.487 -0.126 0.000 1.218 158 N HN 0.262 nan 8.380 nan 0.000 0.488 159 F N 1.576 121.494 119.950 -0.053 0.000 2.500 159 F HA 0.386 4.912 4.527 -0.001 0.000 0.349 159 F C 0.066 175.920 175.800 0.090 0.000 1.127 159 F CA -0.792 57.188 58.000 -0.035 0.000 0.998 159 F CB 1.390 40.362 39.000 -0.047 0.000 1.237 159 F HN 0.341 nan 8.300 nan 0.000 0.439 163 G N 1.095 109.882 108.800 -0.023 0.000 4.250 163 G HA2 0.382 4.341 3.960 -0.002 0.000 0.295 163 G HA3 0.382 4.341 3.960 -0.002 0.000 0.295 163 G C 0.035 174.908 174.900 -0.046 0.000 1.081 163 G CA -0.038 45.046 45.100 -0.028 0.000 0.854 163 G HN 0.203 nan 8.290 nan 0.000 0.524 164 S N 2.492 118.133 115.700 -0.098 0.000 2.563 164 S HA 0.097 4.566 4.470 -0.002 0.000 0.294 164 S C -0.745 173.826 174.600 -0.047 0.000 1.279 164 S CA -0.435 57.722 58.200 -0.072 0.000 1.069 164 S CB 1.708 64.834 63.200 -0.123 0.000 0.828 164 S HN 0.274 nan 8.310 nan 0.000 0.497 165 P HA -0.115 nan 4.420 nan 0.000 0.219 165 P C 0.307 177.609 177.300 0.003 0.000 1.146 165 P CA 1.216 64.319 63.100 0.004 0.000 0.808 165 P CB 0.056 31.768 31.700 0.020 0.000 0.779 166 N N -0.333 118.374 118.700 0.011 0.000 2.813 166 N HA 0.218 4.957 4.740 -0.002 0.000 0.282 166 N C -2.765 172.790 175.510 0.074 0.000 1.748 166 N CA -2.628 50.434 53.050 0.019 0.000 0.860 166 N CB 0.412 38.888 38.487 -0.018 0.000 1.204 166 N HN 0.016 nan 8.380 nan 0.000 0.490 167 P HA 0.293 nan 4.420 nan 0.000 0.274 167 P C 0.204 177.294 177.300 -0.351 0.000 1.231 167 P CA -0.048 62.926 63.100 -0.210 0.000 0.790 167 P CB 1.421 32.832 31.700 -0.482 0.000 0.951 168 G N 0.487 108.872 108.800 -0.692 0.000 2.537 168 G HA2 0.565 4.524 3.960 -0.002 0.000 0.323 168 G HA3 0.565 4.524 3.960 -0.002 0.000 0.323 168 G C -1.809 171.780 174.900 -2.183 0.000 1.207 168 G CA -0.585 43.537 45.100 -1.630 0.000 0.976 168 G HN 0.373 nan 8.290 nan 0.000 0.487 169 Y N 0.072 118.911 120.300 -2.435 0.000 2.555 169 Y HA 0.473 5.022 4.550 -0.002 0.000 0.326 169 Y C -0.778 174.435 175.900 -1.146 0.000 0.984 169 Y CA -0.510 56.761 58.100 -1.381 0.000 1.298 169 Y CB 1.161 38.931 38.460 -1.150 0.000 1.094 169 Y HN 0.271 nan 8.280 nan 0.000 0.500 170 F N 1.662 121.392 119.950 -0.368 0.000 2.480 170 F HA 0.686 5.212 4.527 -0.002 0.000 0.329 170 F C -0.248 175.509 175.800 -0.071 0.000 1.091 170 F CA -1.312 56.614 58.000 -0.124 0.000 0.972 170 F CB 1.473 40.454 39.000 -0.031 0.000 1.150 170 F HN -0.033 nan 8.300 nan 0.000 0.467 171 V N 3.217 123.238 119.914 0.178 0.000 2.555 171 V HA 0.308 4.427 4.120 -0.002 0.000 0.302 171 V C -0.609 175.637 176.094 0.255 0.000 1.038 171 V CA -1.088 61.277 62.300 0.108 0.000 0.887 171 V CB 1.256 33.145 31.823 0.111 0.000 0.991 171 V HN 0.407 nan 8.190 nan 0.000 0.434 172 Y N 1.972 122.257 120.300 -0.025 0.000 2.597 172 Y HA 0.144 4.693 4.550 -0.002 0.000 0.336 172 Y C 0.833 176.766 175.900 0.054 0.000 1.216 172 Y CA -0.683 57.403 58.100 -0.023 0.000 1.463 172 Y CB 0.131 38.529 38.460 -0.103 0.000 1.303 172 Y HN 0.718 nan 8.280 nan 0.000 0.576 173 D N 1.854 122.376 120.400 0.202 0.000 2.970 173 D HA 0.158 4.797 4.640 -0.002 0.000 0.282 173 D C -0.376 176.007 176.300 0.138 0.000 1.291 173 D CA -0.018 54.074 54.000 0.153 0.000 0.967 173 D CB -0.080 40.785 40.800 0.109 0.000 1.017 173 D HN 0.455 nan 8.370 nan 0.000 0.512 174 D N -0.425 120.079 120.400 0.172 0.000 3.387 174 D HA 0.047 4.685 4.640 -0.002 0.000 0.216 174 D C -0.275 176.104 176.300 0.132 0.000 1.147 174 D CA -0.385 53.706 54.000 0.152 0.000 1.258 174 D CB -0.361 40.563 40.800 0.208 0.000 0.945 174 D HN 0.247 nan 8.370 nan 0.000 0.225 175 D N 1.606 122.085 120.400 0.131 0.000 2.586 175 D HA -0.055 4.583 4.640 -0.002 0.000 0.234 175 D C -1.510 174.848 176.300 0.098 0.000 1.132 175 D CA -0.741 53.320 54.000 0.102 0.000 0.860 175 D CB 1.328 42.183 40.800 0.092 0.000 1.159 175 D HN -0.081 nan 8.370 nan 0.000 0.490 176 P HA -0.102 nan 4.420 nan 0.000 0.222 176 P C 1.336 178.680 177.300 0.072 0.000 1.153 176 P CA 0.335 63.484 63.100 0.081 0.000 0.798 176 P CB 0.230 31.971 31.700 0.068 0.000 0.796 177 V N 0.217 120.164 119.914 0.055 0.000 2.427 177 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 177 V C 2.611 178.713 176.094 0.014 0.000 1.051 177 V CA 1.413 63.734 62.300 0.036 0.000 1.048 177 V CB -0.950 30.888 31.823 0.024 0.000 0.666 177 V HN -0.008 nan 8.190 nan 0.000 0.456 178 I N 0.060 120.639 120.570 0.015 0.000 2.202 178 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 178 I C 2.617 178.750 176.117 0.027 0.000 1.091 178 I CA 1.878 63.151 61.300 -0.044 0.000 1.368 178 I CB -0.321 37.678 38.000 -0.002 0.000 1.058 178 I HN 0.396 nan 8.210 nan 0.000 0.410 179 E N 1.538 121.825 120.200 0.144 0.000 2.085 179 E HA -0.325 4.024 4.350 -0.002 0.000 0.194 179 E C 2.198 178.928 176.600 0.217 0.000 0.994 179 E CA 1.653 58.196 56.400 0.239 0.000 0.801 179 E CB -0.008 29.807 29.700 0.191 0.000 0.743 179 E HN 0.318 nan 8.360 nan 0.000 0.453 180 K N -0.303 120.178 120.400 0.135 0.000 2.097 180 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 180 K C 2.026 178.709 176.600 0.137 0.000 1.050 180 K CA 1.782 58.147 56.287 0.131 0.000 0.938 180 K CB -0.090 32.464 32.500 0.090 0.000 0.718 180 K HN 0.065 nan 8.250 nan 0.000 0.442 181 T N 0.740 115.331 114.554 0.062 0.000 2.665 181 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 181 T C 1.422 176.207 174.700 0.142 0.000 1.035 181 T CA 1.645 63.766 62.100 0.035 0.000 1.151 181 T CB -0.335 68.439 68.868 -0.155 0.000 0.862 181 T HN 0.141 nan 8.240 nan 0.000 0.438 182 F N 1.377 121.457 119.950 0.216 0.000 2.146 182 F HA 0.079 4.605 4.527 -0.002 0.000 0.298 182 F C 2.359 178.393 175.800 0.389 0.000 1.096 182 F CA 0.695 58.872 58.000 0.295 0.000 1.275 182 F CB -0.477 38.696 39.000 0.288 0.000 1.008 182 F HN 0.050 nan 8.300 nan 0.000 0.480 183 K N 0.249 120.946 120.400 0.494 0.000 2.063 183 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 183 K C 1.763 178.532 176.600 0.282 0.000 1.048 183 K CA 1.884 58.393 56.287 0.369 0.000 0.928 183 K CB -0.466 32.179 32.500 0.242 0.000 0.713 183 K HN 0.372 nan 8.250 nan 0.000 0.442 184 N N -0.487 118.342 118.700 0.214 0.000 2.166 184 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 184 N C 1.741 177.274 175.510 0.038 0.000 1.019 184 N CA 0.845 53.966 53.050 0.119 0.000 0.856 184 N CB -0.125 38.430 38.487 0.114 0.000 0.993 184 N HN 0.192 nan 8.380 nan 0.000 0.426 185 Y N 0.882 121.137 120.300 -0.075 0.000 2.145 185 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 185 Y C 1.691 177.398 175.900 -0.321 0.000 1.145 185 Y CA 1.525 59.410 58.100 -0.357 0.000 1.148 185 Y CB -0.432 37.728 38.460 -0.499 0.000 0.981 185 Y HN -0.042 nan 8.280 nan 0.000 0.507 186 F N -0.041 119.902 119.950 -0.011 0.000 2.171 186 F HA -0.157 4.369 4.527 -0.002 0.000 0.300 186 F C 2.612 178.309 175.800 -0.172 0.000 1.090 186 F CA 1.300 59.234 58.000 -0.110 0.000 1.293 186 F CB -1.135 37.870 39.000 0.008 0.000 1.013 186 F HN 0.155 nan 8.300 nan 0.000 0.486 187 A N 0.326 123.176 122.820 0.051 0.000 1.917 187 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 187 A C 2.546 180.067 177.584 -0.105 0.000 1.182 187 A CA 1.907 53.940 52.037 -0.006 0.000 0.633 187 A CB -1.653 17.356 19.000 0.016 0.000 0.819 187 A HN 0.409 nan 8.150 nan 0.000 0.448 188 G N -0.846 107.826 108.800 -0.213 0.000 2.509 188 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.218 188 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.218 188 G C 1.310 176.045 174.900 -0.275 0.000 1.124 188 G CA 0.889 45.838 45.100 -0.252 0.000 0.776 188 G HN 0.465 nan 8.290 nan 0.000 0.547 189 L N -0.787 120.243 121.223 -0.321 0.000 2.554 189 L HA 0.222 4.561 4.340 -0.002 0.000 0.225 189 L C 1.168 177.955 176.870 -0.137 0.000 1.104 189 L CA 0.026 54.710 54.840 -0.260 0.000 0.866 189 L CB -0.102 41.777 42.059 -0.300 0.000 1.047 189 L HN 0.308 nan 8.230 nan 0.000 0.468 190 N N 0.660 119.300 118.700 -0.101 0.000 2.780 190 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 190 N C -0.765 174.730 175.510 -0.024 0.000 1.102 190 N CA -0.139 52.880 53.050 -0.052 0.000 0.697 190 N CB -0.375 38.081 38.487 -0.052 0.000 1.028 190 N HN 0.021 nan 8.380 nan 0.000 0.554 191 V N 2.002 121.917 119.914 0.001 0.000 2.384 191 V HA 0.472 4.591 4.120 -0.002 0.000 0.287 191 V C -1.860 174.279 176.094 0.075 0.000 1.020 191 V CA -1.061 61.248 62.300 0.014 0.000 0.850 191 V CB 1.738 33.518 31.823 -0.073 0.000 0.987 191 V HN 0.072 nan 8.190 nan 0.000 0.436 192 P HA 0.355 nan 4.420 nan 0.000 0.274 192 P C -0.366 177.074 177.300 0.233 0.000 1.231 192 P CA -0.050 63.116 63.100 0.111 0.000 0.790 192 P CB 0.757 32.448 31.700 -0.015 0.000 0.951 193 T N -1.743 112.893 114.554 0.138 0.000 2.916 193 T HA 0.634 4.983 4.350 -0.002 0.000 0.292 193 T C -0.490 174.304 174.700 0.156 0.000 1.055 193 T CA -0.792 61.366 62.100 0.097 0.000 1.009 193 T CB 1.986 70.812 68.868 -0.070 0.000 1.118 193 T HN 0.340 nan 8.240 nan 0.000 0.497 194 E N 0.418 120.716 120.200 0.164 0.000 2.378 194 E HA 0.563 4.912 4.350 -0.002 0.000 0.265 194 E C -0.230 176.542 176.600 0.287 0.000 0.932 194 E CA -1.057 55.481 56.400 0.231 0.000 0.795 194 E CB 2.407 32.323 29.700 0.360 0.000 1.296 194 E HN 0.522 nan 8.360 nan 0.000 0.438 203 S N -1.094 114.632 115.700 0.044 0.000 2.705 203 S HA 0.422 4.891 4.470 -0.002 0.000 0.280 203 S C -0.714 174.004 174.600 0.196 0.000 1.174 203 S CA 0.056 58.368 58.200 0.188 0.000 0.823 203 S CB 1.707 65.090 63.200 0.306 0.000 1.162 203 S HN 0.274 nan 8.310 nan 0.000 0.487 204 D N 1.056 121.628 120.400 0.286 0.000 2.311 204 D HA -0.123 4.516 4.640 -0.002 0.000 0.212 204 D C 1.447 177.893 176.300 0.245 0.000 0.972 204 D CA 1.077 55.154 54.000 0.128 0.000 0.887 204 D CB -0.239 40.591 40.800 0.049 0.000 0.915 204 D HN 0.692 nan 8.370 nan 0.000 0.497 205 H N 0.102 119.367 119.070 0.324 0.000 2.524 205 H HA 0.215 4.770 4.556 -0.002 0.000 0.282 205 H C 1.856 177.328 175.328 0.239 0.000 1.016 205 H CA 0.868 57.169 56.048 0.422 0.000 1.270 205 H CB -0.491 29.562 29.762 0.487 0.000 1.394 205 H HN 0.016 nan 8.280 nan 0.000 0.568 206 A N 2.684 125.209 122.820 -0.491 0.000 1.892 206 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 206 A C 0.120 177.584 177.584 -0.199 0.000 1.188 206 A CA 1.566 53.356 52.037 -0.411 0.000 0.631 206 A CB -1.339 17.420 19.000 -0.401 0.000 0.822 206 A HN 0.425 nan 8.150 nan 0.000 0.447 207 P HA -0.115 nan 4.420 nan 0.000 0.216 207 P C 1.055 178.182 177.300 -0.289 0.000 1.150 207 P CA 1.045 63.956 63.100 -0.314 0.000 0.837 207 P CB -0.213 31.182 31.700 -0.508 0.000 0.786 208 F N 0.332 120.173 119.950 -0.182 0.000 2.163 208 F HA -0.044 4.482 4.527 -0.002 0.000 0.297 208 F C 2.535 178.321 175.800 -0.024 0.000 1.094 208 F CA 1.268 59.216 58.000 -0.088 0.000 1.290 208 F CB -0.742 38.226 39.000 -0.053 0.000 1.017 208 F HN -0.165 nan 8.300 nan 0.000 0.483 209 K N 0.842 121.355 120.400 0.190 0.000 2.103 209 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 209 K C 1.623 178.246 176.600 0.039 0.000 1.048 209 K CA 1.910 58.269 56.287 0.119 0.000 0.930 209 K CB -0.378 32.165 32.500 0.072 0.000 0.716 209 K HN 0.319 nan 8.250 nan 0.000 0.444 210 N N -0.007 118.680 118.700 -0.022 0.000 2.272 210 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 210 N C 1.176 176.661 175.510 -0.043 0.000 1.014 210 N CA 1.203 54.222 53.050 -0.052 0.000 0.870 210 N CB 0.136 38.565 38.487 -0.098 0.000 0.975 210 N HN 0.167 nan 8.380 nan 0.000 0.433 211 V N -3.508 116.386 119.914 -0.034 0.000 3.342 211 V HA 0.537 4.656 4.120 -0.002 0.000 0.322 211 V C 1.060 177.164 176.094 0.016 0.000 1.370 211 V CA 0.185 62.467 62.300 -0.029 0.000 1.170 211 V CB -0.137 31.645 31.823 -0.069 0.000 1.101 211 V HN 0.257 nan 8.190 nan 0.000 0.442 212 G N -0.019 108.804 108.800 0.039 0.000 2.176 212 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.253 212 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.253 212 G C 0.079 175.032 174.900 0.089 0.000 0.979 212 G CA 0.030 45.162 45.100 0.055 0.000 0.641 212 G HN 0.812 nan 8.290 nan 0.000 0.530 213 V N 2.105 122.102 119.914 0.138 0.000 2.583 213 V HA 0.429 4.548 4.120 -0.002 0.000 0.287 213 V C -1.459 174.736 176.094 0.168 0.000 1.051 213 V CA -1.339 61.067 62.300 0.177 0.000 1.010 213 V CB 1.340 33.341 31.823 0.298 0.000 0.988 213 V HN 0.134 nan 8.190 nan 0.000 0.478 214 P HA 0.258 nan 4.420 nan 0.000 0.271 214 P C -0.689 176.696 177.300 0.142 0.000 1.220 214 P CA 0.182 63.353 63.100 0.119 0.000 0.768 214 P CB 0.790 32.540 31.700 0.083 0.000 0.848 215 V N 0.773 120.789 119.914 0.170 0.000 3.102 215 V HA 1.043 5.162 4.120 -0.002 0.000 0.312 215 V C -0.188 176.007 176.094 0.168 0.000 1.135 215 V CA -0.591 61.826 62.300 0.196 0.000 1.022 215 V CB 1.991 34.030 31.823 0.361 0.000 1.056 215 V HN 0.731 nan 8.190 nan 0.000 0.436 216 G N -0.639 108.201 108.800 0.068 0.000 2.606 216 G HA2 0.948 4.907 3.960 -0.002 0.000 0.300 216 G HA3 0.948 4.907 3.960 -0.002 0.000 0.300 216 G C -0.431 174.165 174.900 -0.507 0.000 1.360 216 G CA -0.041 45.075 45.100 0.026 0.000 0.783 216 G HN 2.048 nan 8.290 nan 0.000 0.484 217 G N -1.721 106.536 108.800 -0.904 0.000 2.313 217 G HA2 0.566 4.525 3.960 -0.002 0.000 0.296 217 G HA3 0.566 4.525 3.960 -0.002 0.000 0.296 217 G C -1.903 172.104 174.900 -1.487 0.000 1.356 217 G CA -0.738 43.352 45.100 -1.683 0.000 0.833 217 G HN 0.836 nan 8.290 nan 0.000 0.552 218 L N -0.381 120.206 121.223 -1.060 0.000 2.354 218 L HA 0.899 5.238 4.340 -0.002 0.000 0.264 218 L C -1.149 175.716 176.870 -0.009 0.000 1.008 218 L CA -0.946 53.629 54.840 -0.441 0.000 0.819 218 L CB 2.407 44.315 42.059 -0.252 0.000 1.339 218 L HN 0.614 nan 8.230 nan 0.000 0.420 219 F N -0.054 119.852 119.950 -0.073 0.000 2.650 219 F HA 0.363 4.889 4.527 -0.002 0.000 0.310 219 F C 0.244 176.025 175.800 -0.032 0.000 1.112 219 F CA -0.617 57.378 58.000 -0.009 0.000 0.986 219 F CB 1.978 41.010 39.000 0.053 0.000 1.285 219 F HN 0.467 nan 8.300 nan 0.000 0.440 220 T N 0.908 115.083 114.554 -0.631 0.000 3.085 220 T HA 0.604 4.953 4.350 -0.002 0.000 0.264 220 T C 0.544 174.652 174.700 -0.986 0.000 1.019 220 T CA 0.051 61.718 62.100 -0.721 0.000 0.910 220 T CB -0.480 68.057 68.868 -0.550 0.000 1.059 220 T HN 1.835 nan 8.240 nan 0.000 0.542 221 G N 0.058 107.659 108.800 -1.999 0.000 2.697 221 G HA2 0.438 4.396 3.960 -0.002 0.000 0.686 221 G HA3 0.438 4.396 3.960 -0.002 0.000 0.686 221 G C -0.207 174.252 174.900 -0.734 0.000 1.179 221 G CA -0.523 43.631 45.100 -1.575 0.000 0.765 221 G HN 0.826 nan 8.290 nan 0.000 0.649 222 A N 0.641 123.278 122.820 -0.305 0.000 3.251 222 A HA 0.940 5.259 4.320 -0.002 0.000 0.194 222 A C 2.164 179.684 177.584 -0.106 0.000 1.365 222 A CA 0.837 52.712 52.037 -0.270 0.000 1.543 222 A CB -0.454 18.162 19.000 -0.639 0.000 1.626 222 A HN 2.343 nan 8.150 nan 0.000 0.563 223 G N -2.022 106.636 108.800 -0.236 0.000 2.650 223 G HA2 0.335 4.294 3.960 -0.002 0.000 0.214 223 G HA3 0.335 4.294 3.960 -0.002 0.000 0.214 223 G C 0.746 175.677 174.900 0.052 0.000 1.136 223 G CA 1.103 46.187 45.100 -0.027 0.000 0.789 223 G HN 1.137 nan 8.290 nan 0.000 0.536 224 Y N 0.286 120.659 120.300 0.121 0.000 2.550 224 Y HA 0.477 5.025 4.550 -0.002 0.000 0.343 224 Y C 0.924 176.871 175.900 0.080 0.000 1.245 224 Y CA -0.158 58.040 58.100 0.164 0.000 1.462 224 Y CB -0.098 38.488 38.460 0.210 0.000 1.340 224 Y HN 0.075 nan 8.280 nan 0.000 0.604 225 T N 3.984 118.525 114.554 -0.022 0.000 2.856 225 T HA 0.321 4.670 4.350 -0.002 0.000 0.292 225 T C 0.069 174.564 174.700 -0.341 0.000 0.980 225 T CA -0.541 61.442 62.100 -0.195 0.000 1.091 225 T CB 0.602 69.419 68.868 -0.086 0.000 0.936 225 T HN 0.719 nan 8.240 nan 0.000 0.503 226 K N 2.536 122.535 120.400 -0.669 0.000 2.298 226 K HA 0.288 4.607 4.320 -0.002 0.000 0.280 226 K C 0.633 177.152 176.600 -0.135 0.000 1.032 226 K CA -0.549 55.398 56.287 -0.567 0.000 0.958 226 K CB 0.469 32.607 32.500 -0.603 0.000 0.978 226 K HN 0.714 nan 8.250 nan 0.000 0.472 227 S N 3.010 118.725 115.700 0.024 0.000 2.681 227 S HA 0.323 4.792 4.470 -0.002 0.000 0.270 227 S C 1.251 175.857 174.600 0.010 0.000 1.209 227 S CA -0.211 58.003 58.200 0.024 0.000 0.988 227 S CB 1.430 64.666 63.200 0.061 0.000 1.006 227 S HN 0.700 nan 8.310 nan 0.000 0.558 228 A N 1.027 123.845 122.820 -0.003 0.000 1.902 228 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 228 A C 2.392 179.961 177.584 -0.026 0.000 1.181 228 A CA 1.840 53.869 52.037 -0.012 0.000 0.623 228 A CB -1.737 17.255 19.000 -0.014 0.000 0.818 228 A HN 1.357 nan 8.150 nan 0.000 0.443 229 A N -0.955 121.844 122.820 -0.034 0.000 1.930 229 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 229 A C 2.110 179.612 177.584 -0.137 0.000 1.175 229 A CA 1.623 53.614 52.037 -0.076 0.000 0.627 229 A CB -0.482 18.478 19.000 -0.067 0.000 0.815 229 A HN 0.648 nan 8.150 nan 0.000 0.443 230 Q N -0.853 118.899 119.800 -0.079 0.000 2.123 230 Q HA 0.002 4.340 4.340 -0.002 0.000 0.199 230 Q C 2.325 178.325 176.000 -0.002 0.000 0.966 230 Q CA 1.126 56.858 55.803 -0.118 0.000 0.845 230 Q CB -0.294 28.578 28.738 0.224 0.000 0.907 230 Q HN 0.681 nan 8.270 nan 0.000 0.439 231 A N 0.430 123.278 122.820 0.046 0.000 2.014 231 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 231 A C 1.952 179.549 177.584 0.023 0.000 1.163 231 A CA 1.368 53.450 52.037 0.075 0.000 0.652 231 A CB -0.329 18.695 19.000 0.040 0.000 0.808 231 A HN 0.253 nan 8.150 nan 0.000 0.449 232 Q N 1.035 120.809 119.800 -0.043 0.000 2.050 232 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 232 Q C 1.983 177.917 176.000 -0.109 0.000 0.980 232 Q CA 2.434 58.198 55.803 -0.065 0.000 0.840 232 Q CB -0.316 28.374 28.738 -0.079 0.000 0.898 232 Q HN 0.769 nan 8.270 nan 0.000 0.424 233 K N -2.175 118.072 120.400 -0.256 0.000 2.296 233 K HA -0.090 4.229 4.320 -0.002 0.000 0.200 233 K C 0.824 177.286 176.600 -0.230 0.000 1.048 233 K CA 1.003 57.055 56.287 -0.393 0.000 0.966 233 K CB 0.014 32.115 32.500 -0.665 0.000 0.754 233 K HN 0.262 nan 8.250 nan 0.000 0.466 234 W N 1.107 122.432 121.300 0.043 0.000 2.555 234 W HA 0.344 5.003 4.660 -0.002 0.000 0.324 234 W C 0.368 176.933 176.519 0.077 0.000 0.973 234 W CA 0.420 57.815 57.345 0.083 0.000 1.481 234 W CB 0.454 29.992 29.460 0.131 0.000 1.064 234 W HN 0.392 nan 8.180 nan 0.000 0.543 235 G N 0.891 109.841 108.800 0.250 0.000 2.698 235 G HA2 0.301 4.260 3.960 -0.002 0.000 0.225 235 G HA3 0.301 4.260 3.960 -0.002 0.000 0.225 235 G C 0.374 175.367 174.900 0.154 0.000 1.345 235 G CA 0.101 45.299 45.100 0.163 0.000 0.871 235 G HN 1.043 nan 8.290 nan 0.000 0.540 236 G N -2.498 106.359 108.800 0.096 0.000 2.527 236 G HA2 0.408 4.367 3.960 -0.002 0.000 0.227 236 G HA3 0.408 4.367 3.960 -0.002 0.000 0.227 236 G C -0.014 174.906 174.900 0.035 0.000 1.291 236 G CA 0.649 45.788 45.100 0.065 0.000 0.904 236 G HN 2.379 nan 8.290 nan 0.000 0.577 237 T N 1.070 115.627 114.554 0.006 0.000 2.847 237 T HA 0.757 5.106 4.350 -0.002 0.000 0.291 237 T C 0.460 175.133 174.700 -0.045 0.000 0.998 237 T CA 0.622 62.712 62.100 -0.016 0.000 0.967 237 T CB 1.454 70.308 68.868 -0.023 0.000 0.954 237 T HN 1.802 nan 8.240 nan 0.000 0.441 238 A N 1.739 124.540 122.820 -0.032 0.000 2.351 238 A HA 0.680 4.998 4.320 -0.002 0.000 0.257 238 A C 1.526 179.074 177.584 -0.059 0.000 1.087 238 A CA 0.329 52.338 52.037 -0.048 0.000 0.798 238 A CB -0.546 18.439 19.000 -0.024 0.000 1.033 238 A HN 1.772 nan 8.150 nan 0.000 0.488 239 G N -0.201 108.553 108.800 -0.077 0.000 2.184 239 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.264 239 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.264 239 G C 0.161 175.011 174.900 -0.083 0.000 0.975 239 G CA 0.604 45.664 45.100 -0.067 0.000 0.642 239 G HN 0.826 nan 8.290 nan 0.000 0.536 240 Q N -0.076 119.652 119.800 -0.120 0.000 2.301 240 Q HA 0.743 5.082 4.340 -0.002 0.000 0.267 240 Q C 0.524 176.400 176.000 -0.206 0.000 1.035 240 Q CA 0.023 55.757 55.803 -0.115 0.000 0.856 240 Q CB 1.834 30.522 28.738 -0.083 0.000 1.337 240 Q HN 0.784 nan 8.270 nan 0.000 0.450 241 A N 0.966 123.699 122.820 -0.146 0.000 2.448 241 A HA 0.173 4.492 4.320 -0.002 0.000 0.239 241 A C 0.415 177.875 177.584 -0.206 0.000 1.080 241 A CA 0.019 51.958 52.037 -0.163 0.000 0.779 241 A CB -0.069 18.917 19.000 -0.023 0.000 1.026 241 A HN 0.700 nan 8.150 nan 0.000 0.499 242 F N -0.272 119.651 119.950 -0.046 0.000 2.234 242 F HA -0.018 4.508 4.527 -0.002 0.000 0.299 242 F C 0.988 176.736 175.800 -0.086 0.000 1.087 242 F CA 1.855 59.806 58.000 -0.081 0.000 1.340 242 F CB 0.180 39.088 39.000 -0.153 0.000 1.031 242 F HN 0.499 nan 8.300 nan 0.000 0.500 243 D N -0.839 119.626 120.400 0.108 0.000 2.358 243 D HA 0.209 4.848 4.640 -0.002 0.000 0.253 243 D C 0.608 176.968 176.300 0.100 0.000 1.288 243 D CA -0.306 53.744 54.000 0.084 0.000 0.950 243 D CB 0.679 41.530 40.800 0.085 0.000 1.197 243 D HN -0.019 nan 8.370 nan 0.000 0.550 244 R N 1.542 122.086 120.500 0.074 0.000 2.285 244 R HA 0.053 4.392 4.340 -0.002 0.000 0.213 244 R C 0.877 177.239 176.300 0.103 0.000 1.068 244 R CA 0.645 56.789 56.100 0.073 0.000 1.004 244 R CB 0.125 30.450 30.300 0.043 0.000 0.873 244 R HN 0.345 nan 8.270 nan 0.000 0.467 245 c N -0.040 118.634 118.600 0.124 0.000 2.760 245 c HA 0.181 4.750 4.570 -0.002 0.000 0.293 245 c C -0.099 174.103 174.090 0.186 0.000 1.383 245 c CA -1.175 55.231 56.329 0.128 0.000 1.771 245 c CB -1.419 41.151 42.510 0.099 0.000 2.353 245 c HN 0.356 nan 8.230 nan 0.000 0.578 246 Y N 2.059 122.399 120.300 0.068 0.000 2.865 246 Y HA -0.024 4.524 4.550 -0.002 0.000 0.338 246 Y C 1.256 177.243 175.900 0.146 0.000 1.269 246 Y CA 0.939 59.076 58.100 0.061 0.000 1.585 246 Y CB -0.712 37.739 38.460 -0.015 0.000 1.224 246 Y HN 0.649 nan 8.280 nan 0.000 0.554 247 H N 2.149 121.027 119.070 -0.321 0.000 2.921 247 H HA -0.206 4.349 4.556 -0.002 0.000 0.281 247 H C 0.005 175.260 175.328 -0.121 0.000 1.165 247 H CA 0.464 56.314 56.048 -0.329 0.000 1.151 247 H CB -1.034 28.363 29.762 -0.608 0.000 1.311 247 H HN 0.518 nan 8.280 nan 0.000 0.361 248 S N -0.787 114.958 115.700 0.075 0.000 2.704 248 S HA 0.243 4.712 4.470 -0.002 0.000 0.305 248 S C 1.253 175.885 174.600 0.053 0.000 1.107 248 S CA -0.244 57.991 58.200 0.059 0.000 0.993 248 S CB 1.809 65.050 63.200 0.069 0.000 1.110 248 S HN 0.380 nan 8.310 nan 0.000 0.534 249 S N -0.289 115.436 115.700 0.041 0.000 2.474 249 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 249 S C 1.741 176.366 174.600 0.042 0.000 0.997 249 S CA 0.932 59.154 58.200 0.036 0.000 0.949 249 S CB -1.175 62.041 63.200 0.027 0.000 0.766 249 S HN 0.861 nan 8.310 nan 0.000 0.517 250 c N 0.632 119.261 118.600 0.048 0.000 2.573 250 c HA 0.337 4.906 4.570 -0.002 0.000 0.273 250 c C 0.825 174.951 174.090 0.060 0.000 1.346 250 c CA -0.729 55.629 56.329 0.048 0.000 1.702 250 c CB -1.905 40.632 42.510 0.044 0.000 1.751 250 c HN 0.388 nan 8.230 nan 0.000 0.583 251 D N 2.565 123.009 120.400 0.073 0.000 2.608 251 D HA 0.240 4.879 4.640 -0.002 0.000 0.224 251 D C 0.729 177.071 176.300 0.071 0.000 1.123 251 D CA 0.448 54.502 54.000 0.089 0.000 1.030 251 D CB 0.092 40.966 40.800 0.123 0.000 1.093 251 D HN 0.773 nan 8.370 nan 0.000 0.497 252 S N 0.888 116.620 115.700 0.054 0.000 2.795 252 S HA 0.353 4.822 4.470 -0.002 0.000 0.308 252 S C 1.470 176.090 174.600 0.033 0.000 1.098 252 S CA -0.822 57.401 58.200 0.039 0.000 0.934 252 S CB 0.495 63.713 63.200 0.030 0.000 1.300 252 S HN 0.223 nan 8.310 nan 0.000 0.566 253 L N 1.387 122.622 121.223 0.020 0.000 2.187 253 L HA -0.068 4.271 4.340 -0.002 0.000 0.213 253 L C 2.430 179.309 176.870 0.016 0.000 1.100 253 L CA 1.496 56.345 54.840 0.014 0.000 0.765 253 L CB -0.569 41.491 42.059 0.002 0.000 0.904 253 L HN 0.908 nan 8.230 nan 0.000 0.437 254 S N -2.188 113.522 115.700 0.018 0.000 2.631 254 S HA -0.040 4.429 4.470 -0.002 0.000 0.217 254 S C 1.052 175.666 174.600 0.024 0.000 0.958 254 S CA -0.003 58.207 58.200 0.018 0.000 0.920 254 S CB -0.449 62.760 63.200 0.015 0.000 0.776 254 S HN 0.321 nan 8.310 nan 0.000 0.517 255 N N 1.478 120.197 118.700 0.033 0.000 2.466 255 N HA 0.259 4.998 4.740 -0.002 0.000 0.251 255 N C -1.008 174.523 175.510 0.037 0.000 1.164 255 N CA -0.174 52.901 53.050 0.040 0.000 0.888 255 N CB -0.150 38.372 38.487 0.059 0.000 1.177 255 N HN 0.314 nan 8.380 nan 0.000 0.498 256 I N 0.413 120.999 120.570 0.026 0.000 2.545 256 I HA 0.253 4.422 4.170 -0.002 0.000 0.292 256 I C -0.430 175.695 176.117 0.013 0.000 1.040 256 I CA -0.771 60.542 61.300 0.020 0.000 1.068 256 I CB 1.728 39.742 38.000 0.022 0.000 1.251 256 I HN 0.155 nan 8.210 nan 0.000 0.424 257 N N 4.998 123.701 118.700 0.004 0.000 2.439 257 N HA 0.103 4.842 4.740 -0.002 0.000 0.249 257 N C 0.266 175.786 175.510 0.016 0.000 1.003 257 N CA -0.237 52.817 53.050 0.007 0.000 0.942 257 N CB 1.413 39.894 38.487 -0.010 0.000 1.115 257 N HN 0.396 nan 8.380 nan 0.000 0.505 258 D N 2.356 122.769 120.400 0.022 0.000 2.123 258 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 258 D C 1.301 177.626 176.300 0.041 0.000 0.992 258 D CA 1.630 55.645 54.000 0.025 0.000 0.833 258 D CB 0.016 40.827 40.800 0.018 0.000 0.954 258 D HN 0.563 nan 8.370 nan 0.000 0.455 259 T N 0.541 115.129 114.554 0.055 0.000 2.708 259 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 259 T C 2.009 176.794 174.700 0.142 0.000 1.037 259 T CA 1.599 63.751 62.100 0.088 0.000 1.146 259 T CB -0.335 68.593 68.868 0.100 0.000 0.865 259 T HN 0.202 nan 8.240 nan 0.000 0.435 260 A N 1.234 124.133 122.820 0.132 0.000 1.902 260 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 260 A C 2.257 179.908 177.584 0.112 0.000 1.181 260 A CA 1.340 53.460 52.037 0.137 0.000 0.623 260 A CB -0.847 18.081 19.000 -0.119 0.000 0.818 260 A HN 0.405 nan 8.150 nan 0.000 0.443 261 L N 0.200 121.456 121.223 0.056 0.000 2.046 261 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 261 L C 1.978 178.879 176.870 0.052 0.000 1.077 261 L CA 2.792 57.658 54.840 0.044 0.000 0.747 261 L CB -0.596 41.479 42.059 0.028 0.000 0.896 261 L HN 0.469 nan 8.230 nan 0.000 0.432 262 D N -0.721 119.713 120.400 0.056 0.000 2.097 262 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 262 D C 2.301 178.634 176.300 0.057 0.000 0.984 262 D CA 1.409 55.433 54.000 0.039 0.000 0.826 262 D CB 0.020 40.840 40.800 0.034 0.000 0.973 262 D HN 0.276 nan 8.370 nan 0.000 0.460 263 R N -0.125 120.448 120.500 0.121 0.000 2.083 263 R HA -0.060 4.279 4.340 -0.002 0.000 0.237 263 R C 2.146 178.537 176.300 0.153 0.000 1.137 263 R CA 1.366 57.565 56.100 0.165 0.000 0.951 263 R CB -0.288 30.189 30.300 0.294 0.000 0.851 263 R HN 0.261 nan 8.270 nan 0.000 0.434 264 N N 0.045 118.873 118.700 0.213 0.000 2.244 264 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 264 N C 1.694 177.212 175.510 0.013 0.000 1.016 264 N CA 1.220 54.385 53.050 0.192 0.000 0.866 264 N CB -0.070 38.526 38.487 0.182 0.000 0.980 264 N HN 0.102 nan 8.380 nan 0.000 0.430 265 S N 1.102 116.784 115.700 -0.031 0.000 2.368 265 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 265 S C 1.236 175.744 174.600 -0.152 0.000 1.029 265 S CA 0.935 59.067 58.200 -0.114 0.000 0.988 265 S CB -0.117 63.041 63.200 -0.070 0.000 0.838 265 S HN 0.291 nan 8.310 nan 0.000 0.462 266 D N 1.749 122.062 120.400 -0.145 0.000 2.144 266 D HA 0.039 4.678 4.640 -0.002 0.000 0.200 266 D C 2.101 178.108 176.300 -0.488 0.000 0.978 266 D CA 1.099 54.960 54.000 -0.232 0.000 0.833 266 D CB -0.432 40.296 40.800 -0.120 0.000 0.961 266 D HN 0.375 nan 8.370 nan 0.000 0.470 267 A N 1.037 123.518 122.820 -0.566 0.000 1.933 267 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 267 A C 2.310 179.836 177.584 -0.096 0.000 1.175 267 A CA 2.060 53.675 52.037 -0.703 0.000 0.628 267 A CB -0.641 18.139 19.000 -0.366 0.000 0.814 267 A HN 0.228 nan 8.150 nan 0.000 0.444 268 A N -0.047 122.753 122.820 -0.033 0.000 1.877 268 A HA 0.140 4.459 4.320 -0.002 0.000 0.216 268 A C 2.519 180.118 177.584 0.025 0.000 1.186 268 A CA 2.166 54.208 52.037 0.008 0.000 0.620 268 A CB -1.050 17.565 19.000 -0.641 0.000 0.822 268 A HN 1.056 nan 8.150 nan 0.000 0.443 269 A N -0.968 121.822 122.820 -0.051 0.000 1.902 269 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 269 A C 2.017 179.651 177.584 0.083 0.000 1.181 269 A CA 2.100 54.175 52.037 0.064 0.000 0.623 269 A CB -0.916 18.037 19.000 -0.079 0.000 0.818 269 A HN 0.808 nan 8.150 nan 0.000 0.443 270 H N -0.160 118.793 119.070 -0.195 0.000 2.353 270 H HA 0.028 4.583 4.556 -0.002 0.000 0.300 270 H C 2.142 177.436 175.328 -0.057 0.000 1.090 270 H CA 2.011 57.948 56.048 -0.184 0.000 1.327 270 H CB -0.198 29.320 29.762 -0.407 0.000 1.383 270 H HN 0.389 nan 8.280 nan 0.000 0.508 271 A N 0.637 123.455 122.820 -0.003 0.000 1.902 271 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 271 A C 2.546 180.089 177.584 -0.069 0.000 1.181 271 A CA 1.626 53.577 52.037 -0.143 0.000 0.623 271 A CB -0.790 17.968 19.000 -0.403 0.000 0.818 271 A HN 0.535 nan 8.150 nan 0.000 0.443 272 I N -2.108 118.502 120.570 0.065 0.000 2.252 272 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 272 I C 2.577 178.753 176.117 0.097 0.000 1.102 272 I CA 1.004 62.354 61.300 0.083 0.000 1.385 272 I CB -0.264 37.836 38.000 0.168 0.000 1.064 272 I HN 0.564 nan 8.210 nan 0.000 0.414 273 W N 1.155 122.375 121.300 -0.132 0.000 2.355 273 W HA -0.207 4.452 4.660 -0.002 0.000 0.309 273 W C 2.697 179.135 176.519 -0.135 0.000 1.206 273 W CA 1.660 58.898 57.345 -0.178 0.000 1.284 273 W CB -0.522 28.728 29.460 -0.350 0.000 1.145 273 W HN 0.123 nan 8.180 nan 0.000 0.502 274 T N 1.442 115.999 114.554 0.005 0.000 2.674 274 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 274 T C 1.814 176.493 174.700 -0.035 0.000 1.039 274 T CA 1.482 63.531 62.100 -0.084 0.000 1.150 274 T CB -0.624 68.089 68.868 -0.258 0.000 0.864 274 T HN 0.033 nan 8.240 nan 0.000 0.427 275 L N 1.573 122.765 121.223 -0.053 0.000 2.478 275 L HA 0.046 4.385 4.340 -0.002 0.000 0.223 275 L C 2.348 179.205 176.870 -0.021 0.000 1.140 275 L CA 0.708 55.521 54.840 -0.045 0.000 0.842 275 L CB -0.405 41.607 42.059 -0.079 0.000 0.953 275 L HN 0.312 nan 8.230 nan 0.000 0.452 276 S N -3.360 112.340 115.700 -0.001 0.000 2.556 276 S HA 0.164 4.633 4.470 -0.002 0.000 0.216 276 S C 0.842 175.451 174.600 0.015 0.000 0.970 276 S CA -0.476 57.719 58.200 -0.009 0.000 0.912 276 S CB 0.323 63.502 63.200 -0.036 0.000 0.790 276 S HN 0.164 nan 8.310 nan 0.000 0.504 277 S N 0.000 115.729 115.700 0.048 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 277 S CA 0.000 58.237 58.200 0.062 0.000 1.107 277 S CB 0.000 63.271 63.200 0.118 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517