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 1xu7_1_D DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY S 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.016 176.000 0.026 0.000 1.003 21 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 21 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 22 P HA 0.337 nan 4.420 nan 0.000 0.276 22 P C -0.302 177.009 177.300 0.018 0.000 1.244 22 P CA -0.511 62.599 63.100 0.016 0.000 0.801 22 P CB 0.983 32.687 31.700 0.006 0.000 1.006 23 L N 2.259 123.495 121.223 0.022 0.000 2.361 23 L HA 0.148 4.489 4.340 0.001 0.000 0.278 23 L C 0.914 177.796 176.870 0.020 0.000 1.113 23 L CA -0.288 54.565 54.840 0.022 0.000 0.849 23 L CB -0.365 41.711 42.059 0.028 0.000 1.155 23 L HN 0.238 nan 8.230 nan 0.000 0.452 24 N N 4.870 123.579 118.700 0.014 0.000 3.210 24 N HA 0.047 4.787 4.740 0.001 0.000 0.314 24 N C -0.323 175.194 175.510 0.011 0.000 1.291 24 N CA 0.052 53.108 53.050 0.011 0.000 1.202 24 N CB -0.244 38.248 38.487 0.008 0.000 1.475 24 N HN 0.717 nan 8.380 nan 0.000 0.554 25 E N -1.635 118.576 120.200 0.018 0.000 2.423 25 E HA 0.349 4.699 4.350 0.001 0.000 0.280 25 E C -1.180 175.440 176.600 0.034 0.000 1.030 25 E CA -0.886 55.524 56.400 0.017 0.000 0.812 25 E CB 1.350 31.054 29.700 0.007 0.000 1.313 25 E HN -0.056 nan 8.360 nan 0.000 0.456 26 E N 0.563 120.782 120.200 0.031 0.000 2.366 26 E HA 0.164 4.515 4.350 0.001 0.000 0.266 26 E C -0.925 175.722 176.600 0.080 0.000 1.051 26 E CA -0.486 55.949 56.400 0.058 0.000 0.884 26 E CB 0.700 30.424 29.700 0.040 0.000 1.006 26 E HN 0.340 nan 8.360 nan 0.000 0.417 27 F N 2.516 122.455 119.950 -0.019 0.000 2.484 27 F HA 0.182 4.710 4.527 0.000 0.000 0.360 27 F C -0.117 175.672 175.800 -0.019 0.000 1.101 27 F CA 0.155 58.142 58.000 -0.022 0.000 1.251 27 F CB 0.483 39.464 39.000 -0.031 0.000 1.132 27 F HN 0.276 nan 8.300 nan 0.000 0.570 28 R N 6.364 126.304 120.500 -0.934 0.000 2.621 28 R HA 0.307 4.647 4.340 0.001 0.000 0.292 28 R C -2.069 173.548 176.300 -1.139 0.000 0.969 28 R CA -1.678 53.971 56.100 -0.750 0.000 0.887 28 R CB 1.546 31.629 30.300 -0.361 0.000 1.180 28 R HN 0.346 nan 8.270 nan 0.000 0.450 29 P HA -0.150 nan 4.420 nan 0.000 0.221 29 P C 0.151 177.321 177.300 -0.217 0.000 1.145 29 P CA 1.070 63.992 63.100 -0.297 0.000 0.795 29 P CB 0.392 32.060 31.700 -0.053 0.000 0.775 30 E N -1.535 118.525 120.200 -0.232 0.000 2.418 30 E HA -0.034 4.317 4.350 0.001 0.000 0.197 30 E C 1.762 178.284 176.600 -0.131 0.000 1.026 30 E CA 0.726 57.042 56.400 -0.140 0.000 0.862 30 E CB -0.792 28.837 29.700 -0.118 0.000 0.799 30 E HN 0.299 nan 8.360 nan 0.000 0.518 31 M N -0.427 119.047 119.600 -0.210 0.000 2.374 31 M HA -0.092 4.389 4.480 0.001 0.000 0.264 31 M C 0.791 177.079 176.300 -0.020 0.000 1.067 31 M CA 0.786 56.013 55.300 -0.122 0.000 1.103 31 M CB 0.211 32.714 32.600 -0.161 0.000 1.402 31 M HN 0.103 nan 8.290 nan 0.000 0.444 32 L N -0.516 120.707 121.223 0.001 0.000 2.616 32 L HA 0.175 4.516 4.340 0.001 0.000 0.229 32 L C 0.874 177.769 176.870 0.041 0.000 1.110 32 L CA 0.537 55.412 54.840 0.058 0.000 0.884 32 L CB -0.735 41.392 42.059 0.113 0.000 1.115 32 L HN 0.311 nan 8.230 nan 0.000 0.481 33 Q N 0.357 120.163 119.800 0.010 0.000 2.244 33 Q HA 0.256 4.596 4.340 0.001 0.000 0.278 33 Q C 1.203 177.223 176.000 0.035 0.000 1.093 33 Q CA 0.987 56.793 55.803 0.006 0.000 0.916 33 Q CB 0.270 29.000 28.738 -0.014 0.000 1.159 33 Q HN 0.484 nan 8.270 nan 0.000 0.384 34 G N 3.331 112.162 108.800 0.052 0.000 2.184 34 G HA2 -0.243 3.717 3.960 0.001 0.000 0.264 34 G HA3 -0.243 3.717 3.960 0.001 0.000 0.264 34 G C -0.162 174.884 174.900 0.242 0.000 0.975 34 G CA 0.079 45.277 45.100 0.163 0.000 0.642 34 G HN 0.521 nan 8.290 nan 0.000 0.536 35 K N 0.549 121.042 120.400 0.155 0.000 2.237 35 K HA 0.349 4.669 4.320 0.001 0.000 0.270 35 K C 0.388 177.086 176.600 0.165 0.000 1.015 35 K CA -0.089 56.273 56.287 0.124 0.000 0.949 35 K CB 0.877 33.427 32.500 0.083 0.000 0.976 35 K HN 0.300 nan 8.250 nan 0.000 0.472 36 K N 1.742 122.199 120.400 0.096 0.000 2.268 36 K HA 0.295 4.615 4.320 0.001 0.000 0.276 36 K C -0.715 175.923 176.600 0.063 0.000 1.080 36 K CA -0.451 55.882 56.287 0.077 0.000 0.910 36 K CB 1.074 33.561 32.500 -0.021 0.000 1.163 36 K HN 0.171 nan 8.250 nan 0.000 0.465 37 V N 4.825 124.793 119.914 0.090 0.000 2.588 37 V HA 0.411 4.532 4.120 0.001 0.000 0.304 37 V C -0.157 175.989 176.094 0.086 0.000 1.042 37 V CA -0.923 61.423 62.300 0.076 0.000 0.877 37 V CB 1.673 33.547 31.823 0.084 0.000 0.996 37 V HN 0.645 nan 8.190 nan 0.000 0.425 38 I N 4.299 124.914 120.570 0.076 0.000 2.353 38 I HA 0.464 4.634 4.170 0.001 0.000 0.293 38 I C -0.616 175.578 176.117 0.128 0.000 0.992 38 I CA -0.530 60.847 61.300 0.129 0.000 1.268 38 I CB 1.808 39.883 38.000 0.124 0.000 1.387 38 I HN 0.340 nan 8.210 nan 0.000 0.478 39 V N 4.710 124.717 119.914 0.155 0.000 2.407 39 V HA 0.349 4.470 4.120 0.001 0.000 0.291 39 V C 0.259 176.418 176.094 0.108 0.000 1.018 39 V CA -0.700 61.661 62.300 0.102 0.000 0.842 39 V CB 1.508 33.374 31.823 0.072 0.000 0.996 39 V HN 0.838 nan 8.190 nan 0.000 0.426 40 T N 0.546 115.149 114.554 0.081 0.000 2.918 40 T HA 0.597 4.947 4.350 0.001 0.000 0.283 40 T C 0.958 175.715 174.700 0.095 0.000 1.001 40 T CA 0.239 62.383 62.100 0.073 0.000 1.041 40 T CB 1.464 70.442 68.868 0.184 0.000 1.028 40 T HN 2.029 nan 8.240 nan 0.000 0.511 41 G N 0.400 109.256 108.800 0.092 0.000 2.366 41 G HA2 0.028 3.988 3.960 0.001 0.000 0.299 41 G HA3 0.028 3.988 3.960 0.001 0.000 0.299 41 G C 0.545 175.467 174.900 0.036 0.000 1.020 41 G CA 0.027 45.186 45.100 0.097 0.000 1.026 41 G HN 1.557 nan 8.290 nan 0.000 0.512 42 A N -0.334 122.492 122.820 0.010 0.000 2.465 42 A HA 0.606 4.927 4.320 0.001 0.000 0.255 42 A C 2.120 179.670 177.584 -0.057 0.000 1.274 42 A CA 1.307 53.331 52.037 -0.022 0.000 0.920 42 A CB -0.062 18.942 19.000 0.007 0.000 1.033 42 A HN 1.514 nan 8.150 nan 0.000 0.516 43 S N 0.454 116.127 115.700 -0.044 0.000 2.461 43 S HA 0.075 4.546 4.470 0.001 0.000 0.228 43 S C 0.798 175.353 174.600 -0.074 0.000 1.005 43 S CA 0.711 58.875 58.200 -0.059 0.000 0.942 43 S CB -0.274 62.896 63.200 -0.051 0.000 0.776 43 S HN 0.736 nan 8.310 nan 0.000 0.514 44 K N -1.355 119.003 120.400 -0.070 0.000 2.499 44 K HA 0.619 4.940 4.320 0.001 0.000 0.284 44 K C 0.593 177.155 176.600 -0.065 0.000 1.039 44 K CA -0.693 55.551 56.287 -0.070 0.000 0.873 44 K CB 0.219 32.695 32.500 -0.040 0.000 1.545 44 K HN 0.329 nan 8.250 nan 0.000 0.402 45 G N 0.858 109.626 108.800 -0.053 0.000 2.582 45 G HA2 -0.337 3.624 3.960 0.001 0.000 0.288 45 G HA3 -0.337 3.624 3.960 0.001 0.000 0.288 45 G C 0.740 175.611 174.900 -0.049 0.000 1.247 45 G CA 0.516 45.596 45.100 -0.034 0.000 0.972 45 G HN 0.652 nan 8.290 nan 0.000 0.557 46 I N 1.809 122.364 120.570 -0.025 0.000 2.315 46 I HA 0.006 4.177 4.170 0.001 0.000 0.248 46 I C 3.075 179.167 176.117 -0.042 0.000 1.117 46 I CA 1.871 63.155 61.300 -0.027 0.000 1.404 46 I CB -0.673 37.322 38.000 -0.008 0.000 1.071 46 I HN 0.656 nan 8.210 nan 0.000 0.419 47 G N 0.688 109.466 108.800 -0.035 0.000 2.446 47 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 47 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 47 G C 1.780 176.619 174.900 -0.102 0.000 1.168 47 G CA 0.893 45.970 45.100 -0.039 0.000 0.771 47 G HN 0.302 nan 8.290 nan 0.000 0.551 48 R N 0.221 120.616 120.500 -0.175 0.000 2.081 48 R HA -0.076 4.264 4.340 0.001 0.000 0.235 48 R C 2.407 178.377 176.300 -0.549 0.000 1.131 48 R CA 1.537 57.405 56.100 -0.388 0.000 0.960 48 R CB -0.186 29.872 30.300 -0.404 0.000 0.856 48 R HN 0.221 nan 8.270 nan 0.000 0.436 49 E N 0.490 120.506 120.200 -0.306 0.000 2.110 49 E HA -0.213 4.137 4.350 0.001 0.000 0.193 49 E C 2.024 178.603 176.600 -0.035 0.000 0.988 49 E CA 1.387 57.684 56.400 -0.172 0.000 0.804 49 E CB -0.199 29.473 29.700 -0.046 0.000 0.745 49 E HN 0.501 nan 8.360 nan 0.000 0.458 50 M N 0.171 119.768 119.600 -0.005 0.000 2.132 50 M HA -0.109 4.371 4.480 0.001 0.000 0.263 50 M C 2.434 178.781 176.300 0.079 0.000 1.065 50 M CA 1.444 56.786 55.300 0.071 0.000 1.122 50 M CB -0.373 32.242 32.600 0.024 0.000 1.365 50 M HN 0.062 nan 8.290 nan 0.000 0.411 51 A N -0.014 122.811 122.820 0.008 0.000 1.908 51 A HA -0.204 4.116 4.320 0.001 0.000 0.218 51 A C 1.860 179.558 177.584 0.189 0.000 1.181 51 A CA 1.619 53.694 52.037 0.064 0.000 0.627 51 A CB -1.020 17.984 19.000 0.006 0.000 0.818 51 A HN 0.444 nan 8.150 nan 0.000 0.445 52 Y N -0.380 119.931 120.300 0.019 0.000 2.200 52 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 52 Y C 2.654 178.523 175.900 -0.052 0.000 1.137 52 Y CA 0.994 59.075 58.100 -0.030 0.000 1.163 52 Y CB -1.185 37.241 38.460 -0.057 0.000 0.988 52 Y HN 0.465 nan 8.280 nan 0.000 0.518 53 H N -0.304 118.876 119.070 0.183 0.000 2.353 53 H HA -0.104 4.452 4.556 0.000 0.000 0.300 53 H C 2.420 177.802 175.328 0.090 0.000 1.090 53 H CA 1.484 57.595 56.048 0.105 0.000 1.327 53 H CB -0.482 29.317 29.762 0.062 0.000 1.383 53 H HN 0.292 nan 8.280 nan 0.000 0.508 54 L N -0.018 121.333 121.223 0.213 0.000 2.083 54 L HA -0.132 4.208 4.340 0.001 0.000 0.209 54 L C 2.875 179.805 176.870 0.099 0.000 1.083 54 L CA 0.932 55.858 54.840 0.143 0.000 0.752 54 L CB -0.429 41.703 42.059 0.121 0.000 0.899 54 L HN 0.194 nan 8.230 nan 0.000 0.433 55 A N 0.087 122.964 122.820 0.094 0.000 1.902 55 A HA -0.221 4.099 4.320 0.001 0.000 0.217 55 A C 2.320 179.905 177.584 0.002 0.000 1.181 55 A CA 1.660 53.717 52.037 0.034 0.000 0.623 55 A CB -0.351 18.667 19.000 0.030 0.000 0.818 55 A HN 0.301 nan 8.150 nan 0.000 0.443 56 K N -1.036 119.379 120.400 0.025 0.000 2.147 56 K HA -0.030 4.290 4.320 0.001 0.000 0.205 56 K C 1.733 178.354 176.600 0.035 0.000 1.049 56 K CA 1.603 57.901 56.287 0.018 0.000 0.936 56 K CB -0.222 32.313 32.500 0.059 0.000 0.722 56 K HN 0.500 nan 8.250 nan 0.000 0.446 57 M N -0.574 119.064 119.600 0.064 0.000 2.618 57 M HA 0.058 4.538 4.480 0.001 0.000 0.240 57 M C 0.611 176.918 176.300 0.012 0.000 1.123 57 M CA 0.551 55.882 55.300 0.052 0.000 1.060 57 M CB 0.659 33.316 32.600 0.095 0.000 1.535 57 M HN 0.374 nan 8.290 nan 0.000 0.507 58 G N 1.261 110.054 108.800 -0.011 0.000 2.182 58 G HA2 -0.174 3.786 3.960 0.001 0.000 0.248 58 G HA3 -0.174 3.786 3.960 0.001 0.000 0.248 58 G C 0.035 174.888 174.900 -0.078 0.000 1.042 58 G CA 0.067 45.134 45.100 -0.055 0.000 0.775 58 G HN 0.673 nan 8.290 nan 0.000 0.501 59 A N 0.162 122.962 122.820 -0.033 0.000 2.304 59 A HA 0.687 5.008 4.320 0.001 0.000 0.271 59 A C 0.473 178.015 177.584 -0.071 0.000 1.091 59 A CA -0.503 51.532 52.037 -0.003 0.000 0.812 59 A CB 0.378 19.418 19.000 0.067 0.000 1.056 59 A HN 0.501 nan 8.150 nan 0.000 0.489 60 H N 0.236 119.334 119.070 0.046 0.000 2.690 60 H HA 0.409 4.965 4.556 0.001 0.000 0.314 60 H C -0.761 174.610 175.328 0.070 0.000 1.069 60 H CA 0.088 56.171 56.048 0.057 0.000 1.436 60 H CB 0.869 30.663 29.762 0.053 0.000 1.462 60 H HN 0.323 nan 8.280 nan 0.000 0.511 61 V N 4.182 124.205 119.914 0.182 0.000 2.656 61 V HA 0.215 4.335 4.120 0.001 0.000 0.307 61 V C -0.010 176.199 176.094 0.192 0.000 1.051 61 V CA -0.877 61.519 62.300 0.160 0.000 0.893 61 V CB 2.226 34.128 31.823 0.131 0.000 0.999 61 V HN 0.435 nan 8.190 nan 0.000 0.426 62 V N 4.935 124.962 119.914 0.189 0.000 2.378 62 V HA 0.518 4.638 4.120 0.001 0.000 0.288 62 V C -0.090 176.175 176.094 0.286 0.000 1.016 62 V CA -0.595 61.848 62.300 0.238 0.000 0.840 62 V CB 1.850 33.773 31.823 0.165 0.000 0.994 62 V HN 0.779 nan 8.190 nan 0.000 0.431 63 V N 2.158 122.245 119.914 0.289 0.000 2.612 63 V HA 0.918 5.038 4.120 0.001 0.000 0.301 63 V C -0.144 176.099 176.094 0.248 0.000 1.046 63 V CA -0.174 62.268 62.300 0.236 0.000 0.946 63 V CB 1.704 33.628 31.823 0.168 0.000 1.003 63 V HN 0.819 nan 8.190 nan 0.000 0.459 64 T N 1.990 116.605 114.554 0.102 0.000 2.900 64 T HA 0.899 5.250 4.350 0.001 0.000 0.303 64 T C -0.519 174.151 174.700 -0.050 0.000 1.142 64 T CA 0.410 62.492 62.100 -0.030 0.000 1.007 64 T CB 1.618 70.180 68.868 -0.511 0.000 1.156 64 T HN 2.092 nan 8.240 nan 0.000 0.490 65 A N 2.697 125.488 122.820 -0.048 0.000 2.428 65 A HA 0.581 4.902 4.320 0.001 0.000 0.304 65 A C 0.310 177.841 177.584 -0.089 0.000 1.085 65 A CA -0.534 51.465 52.037 -0.063 0.000 0.605 65 A CB 0.348 19.326 19.000 -0.036 0.000 1.393 65 A HN 0.756 nan 8.150 nan 0.000 0.541 66 R N 0.072 120.515 120.500 -0.094 0.000 2.127 66 R HA 0.124 4.465 4.340 0.001 0.000 0.217 66 R C 0.834 177.083 176.300 -0.087 0.000 1.074 66 R CA 1.215 57.244 56.100 -0.120 0.000 0.991 66 R CB 0.055 30.295 30.300 -0.100 0.000 0.895 66 R HN 0.570 nan 8.270 nan 0.000 0.450 67 S N 1.665 117.322 115.700 -0.072 0.000 2.411 67 S HA 0.083 4.553 4.470 0.001 0.000 0.294 67 S C 1.094 175.623 174.600 -0.118 0.000 1.115 67 S CA -0.697 57.457 58.200 -0.076 0.000 1.071 67 S CB 0.801 63.960 63.200 -0.067 0.000 0.967 67 S HN 0.281 nan 8.310 nan 0.000 0.488 68 K N 3.690 124.027 120.400 -0.106 0.000 2.148 68 K HA -0.100 4.220 4.320 0.001 0.000 0.204 68 K C 1.090 177.471 176.600 -0.364 0.000 1.050 68 K CA 1.441 57.593 56.287 -0.225 0.000 0.942 68 K CB -0.165 32.362 32.500 0.046 0.000 0.724 68 K HN 0.535 nan 8.250 nan 0.000 0.446 69 E N 1.235 121.327 120.200 -0.180 0.000 2.072 69 E HA -0.130 4.220 4.350 0.001 0.000 0.191 69 E C 2.184 178.693 176.600 -0.152 0.000 0.985 69 E CA 2.189 58.505 56.400 -0.140 0.000 0.801 69 E CB -0.306 29.351 29.700 -0.071 0.000 0.750 69 E HN 0.630 nan 8.360 nan 0.000 0.452 70 T N -0.855 113.616 114.554 -0.138 0.000 2.904 70 T HA -0.020 4.330 4.350 0.001 0.000 0.267 70 T C 1.947 176.566 174.700 -0.135 0.000 1.059 70 T CA 0.541 62.577 62.100 -0.107 0.000 1.137 70 T CB -0.281 68.540 68.868 -0.077 0.000 0.879 70 T HN 0.016 nan 8.240 nan 0.000 0.467 71 L N 0.448 121.532 121.223 -0.233 0.000 2.093 71 L HA -0.048 4.292 4.340 0.001 0.000 0.208 71 L C 3.184 179.870 176.870 -0.306 0.000 1.085 71 L CA 1.350 56.031 54.840 -0.265 0.000 0.755 71 L CB -0.579 41.260 42.059 -0.367 0.000 0.904 71 L HN 0.291 nan 8.230 nan 0.000 0.435 72 Q N 0.196 119.705 119.800 -0.484 0.000 2.112 72 Q HA -0.273 4.067 4.340 0.001 0.000 0.206 72 Q C 2.205 178.181 176.000 -0.040 0.000 0.987 72 Q CA 1.875 57.538 55.803 -0.234 0.000 0.858 72 Q CB 0.079 28.709 28.738 -0.180 0.000 0.905 72 Q HN 0.287 nan 8.270 nan 0.000 0.420 73 K N -0.959 119.416 120.400 -0.042 0.000 2.057 73 K HA -0.141 4.180 4.320 0.001 0.000 0.207 73 K C 1.936 178.601 176.600 0.107 0.000 1.049 73 K CA 1.432 57.733 56.287 0.023 0.000 0.931 73 K CB -0.040 32.461 32.500 0.002 0.000 0.714 73 K HN 0.059 nan 8.250 nan 0.000 0.440 74 V N 0.449 120.430 119.914 0.112 0.000 2.295 74 V HA -0.234 3.886 4.120 0.001 0.000 0.246 74 V C 2.166 178.417 176.094 0.261 0.000 1.049 74 V CA 1.526 63.971 62.300 0.242 0.000 1.024 74 V CB -0.275 31.606 31.823 0.097 0.000 0.648 74 V HN 0.111 nan 8.190 nan 0.000 0.447 75 V N -0.255 119.758 119.914 0.165 0.000 2.287 75 V HA -0.275 3.846 4.120 0.001 0.000 0.248 75 V C 2.714 178.874 176.094 0.110 0.000 1.053 75 V CA 2.442 64.833 62.300 0.152 0.000 1.027 75 V CB -0.670 31.269 31.823 0.193 0.000 0.646 75 V HN 0.646 nan 8.190 nan 0.000 0.447 76 S N -1.259 114.504 115.700 0.106 0.000 2.370 76 S HA -0.296 4.175 4.470 0.001 0.000 0.226 76 S C 2.118 176.763 174.600 0.075 0.000 1.033 76 S CA 1.905 60.150 58.200 0.075 0.000 1.011 76 S CB -0.541 62.700 63.200 0.069 0.000 0.852 76 S HN 0.776 nan 8.310 nan 0.000 0.457 77 H N -0.583 118.482 119.070 -0.008 0.000 2.428 77 H HA -0.049 4.508 4.556 0.000 0.000 0.296 77 H C 2.261 177.507 175.328 -0.136 0.000 1.062 77 H CA 1.481 57.456 56.048 -0.122 0.000 1.350 77 H CB -0.251 29.362 29.762 -0.248 0.000 1.403 77 H HN 0.506 nan 8.280 nan 0.000 0.533 78 C N 0.587 119.895 119.300 0.013 0.000 2.429 78 C HA -0.139 4.321 4.460 0.001 0.000 0.277 78 C C 2.975 177.915 174.990 -0.084 0.000 1.262 78 C CA 0.650 59.665 59.018 -0.005 0.000 1.733 78 C CB -1.024 26.783 27.740 0.113 0.000 2.010 78 C HN 0.495 nan 8.230 nan 0.000 0.483 79 L N 0.285 121.470 121.223 -0.062 0.000 2.141 79 L HA -0.143 4.198 4.340 0.001 0.000 0.209 79 L C 2.598 179.404 176.870 -0.106 0.000 1.094 79 L CA 1.421 56.216 54.840 -0.074 0.000 0.763 79 L CB -0.694 41.334 42.059 -0.051 0.000 0.908 79 L HN 0.450 nan 8.230 nan 0.000 0.437 80 E N 0.204 120.316 120.200 -0.146 0.000 2.106 80 E HA -0.190 4.160 4.350 0.001 0.000 0.192 80 E C 2.206 178.670 176.600 -0.227 0.000 0.984 80 E CA 1.015 57.309 56.400 -0.177 0.000 0.806 80 E CB -0.067 29.512 29.700 -0.202 0.000 0.750 80 E HN 0.474 nan 8.360 nan 0.000 0.458 81 L N -0.716 120.315 121.223 -0.319 0.000 2.478 81 L HA 0.066 4.407 4.340 0.001 0.000 0.223 81 L C 1.199 177.978 176.870 -0.151 0.000 1.140 81 L CA 0.553 55.227 54.840 -0.276 0.000 0.842 81 L CB 0.182 42.027 42.059 -0.356 0.000 0.953 81 L HN 0.287 nan 8.230 nan 0.000 0.452 82 G N -0.154 108.571 108.800 -0.125 0.000 2.181 82 G HA2 -0.103 3.857 3.960 0.001 0.000 0.152 82 G HA3 -0.103 3.857 3.960 0.001 0.000 0.152 82 G C 0.190 175.040 174.900 -0.084 0.000 1.026 82 G CA -0.322 44.724 45.100 -0.090 0.000 0.699 82 G HN 0.393 nan 8.290 nan 0.000 0.497 83 A N 0.080 122.849 122.820 -0.085 0.000 2.477 83 A HA 0.778 5.098 4.320 0.001 0.000 0.246 83 A C 1.792 179.292 177.584 -0.141 0.000 1.078 83 A CA 1.002 52.986 52.037 -0.089 0.000 0.770 83 A CB 0.490 19.459 19.000 -0.053 0.000 1.011 83 A HN 1.860 nan 8.150 nan 0.000 0.494 84 A N 2.204 124.874 122.820 -0.251 0.000 1.940 84 A HA 0.239 4.559 4.320 0.001 0.000 0.219 84 A C 1.247 178.658 177.584 -0.288 0.000 1.176 84 A CA 1.924 53.719 52.037 -0.403 0.000 0.631 84 A CB -0.580 17.868 19.000 -0.921 0.000 0.814 84 A HN 2.132 nan 8.150 nan 0.000 0.446 85 S N -3.754 111.828 115.700 -0.198 0.000 2.567 85 S HA 0.694 5.165 4.470 0.001 0.000 0.270 85 S C -0.880 173.715 174.600 -0.009 0.000 1.152 85 S CA -0.147 58.047 58.200 -0.011 0.000 0.835 85 S CB 1.191 64.532 63.200 0.235 0.000 1.115 85 S HN 1.653 nan 8.310 nan 0.000 0.459 86 A N 1.934 124.671 122.820 -0.138 0.000 2.427 86 A HA 0.827 5.147 4.320 0.001 0.000 0.298 86 A C -1.184 176.219 177.584 -0.301 0.000 1.036 86 A CA -0.606 51.380 52.037 -0.084 0.000 0.701 86 A CB 1.074 20.067 19.000 -0.012 0.000 1.250 86 A HN 0.875 nan 8.150 nan 0.000 0.412 87 H N 0.666 119.814 119.070 0.130 0.000 2.895 87 H HA 0.514 5.071 4.556 0.001 0.000 0.373 87 H C -1.560 173.886 175.328 0.197 0.000 1.174 87 H CA -0.159 55.957 56.048 0.114 0.000 1.144 87 H CB 2.134 31.921 29.762 0.042 0.000 1.793 87 H HN 0.813 nan 8.280 nan 0.000 0.551 88 Y N -0.083 120.359 120.300 0.238 0.000 2.468 88 Y HA 0.731 5.281 4.550 0.001 0.000 0.342 88 Y C -1.189 174.850 175.900 0.232 0.000 1.021 88 Y CA -1.131 57.094 58.100 0.208 0.000 1.079 88 Y CB 1.238 39.781 38.460 0.138 0.000 1.226 88 Y HN 0.391 nan 8.280 nan 0.000 0.460 89 I N 3.473 124.264 120.570 0.369 0.000 2.478 89 I HA 0.658 4.828 4.170 0.001 0.000 0.287 89 I C -0.579 175.794 176.117 0.427 0.000 1.042 89 I CA -1.182 60.324 61.300 0.343 0.000 1.067 89 I CB 1.906 40.200 38.000 0.489 0.000 1.233 89 I HN 0.930 nan 8.210 nan 0.000 0.431 90 A N 4.569 127.614 122.820 0.374 0.000 2.306 90 A HA 0.972 5.293 4.320 0.001 0.000 0.314 90 A C 0.160 177.645 177.584 -0.164 0.000 1.164 90 A CA -0.127 52.011 52.037 0.169 0.000 0.822 90 A CB 1.035 20.143 19.000 0.181 0.000 1.130 90 A HN 0.964 nan 8.150 nan 0.000 0.496 91 G N -0.683 107.803 108.800 -0.523 0.000 2.316 91 G HA2 0.483 4.444 3.960 0.001 0.000 0.296 91 G HA3 0.483 4.444 3.960 0.001 0.000 0.296 91 G C -0.751 173.609 174.900 -0.901 0.000 1.399 91 G CA 0.135 44.507 45.100 -1.213 0.000 0.833 91 G HN 1.123 nan 8.290 nan 0.000 0.565 92 T N 0.409 114.532 114.554 -0.718 0.000 2.829 92 T HA 0.461 4.811 4.350 0.001 0.000 0.282 92 T C 1.383 176.012 174.700 -0.117 0.000 0.990 92 T CA -0.590 61.329 62.100 -0.302 0.000 1.028 92 T CB 0.729 69.500 68.868 -0.162 0.000 0.951 92 T HN 0.349 nan 8.240 nan 0.000 0.460 93 M N 3.277 122.848 119.600 -0.050 0.000 2.682 93 M HA 0.131 4.611 4.480 0.001 0.000 0.235 93 M C 1.671 178.026 176.300 0.093 0.000 1.114 93 M CA 0.566 55.886 55.300 0.034 0.000 1.053 93 M CB -0.688 31.786 32.600 -0.210 0.000 1.599 93 M HN 0.763 nan 8.290 nan 0.000 0.520 94 E N 0.287 120.525 120.200 0.063 0.000 2.204 94 E HA -0.121 4.229 4.350 0.001 0.000 0.194 94 E C 0.233 176.878 176.600 0.075 0.000 0.989 94 E CA 0.531 56.974 56.400 0.071 0.000 0.824 94 E CB 0.201 29.932 29.700 0.051 0.000 0.756 94 E HN 0.331 nan 8.360 nan 0.000 0.477 95 D N 0.314 120.766 120.400 0.088 0.000 2.411 95 D HA 0.023 4.663 4.640 0.001 0.000 0.225 95 D C 0.966 177.361 176.300 0.158 0.000 1.156 95 D CA -0.135 53.933 54.000 0.114 0.000 0.874 95 D CB 0.790 41.659 40.800 0.115 0.000 1.034 95 D HN -0.129 nan 8.370 nan 0.000 0.502 96 M N 2.070 121.735 119.600 0.107 0.000 2.296 96 M HA -0.095 4.385 4.480 0.001 0.000 0.265 96 M C 1.760 178.110 176.300 0.084 0.000 1.064 96 M CA 0.926 56.279 55.300 0.087 0.000 1.109 96 M CB -1.046 31.586 32.600 0.054 0.000 1.396 96 M HN 0.293 nan 8.290 nan 0.000 0.430 97 T N 0.655 115.267 114.554 0.096 0.000 2.777 97 T HA -0.140 4.211 4.350 0.001 0.000 0.266 97 T C 1.550 176.318 174.700 0.114 0.000 1.040 97 T CA 1.212 63.364 62.100 0.087 0.000 1.141 97 T CB -0.455 68.464 68.868 0.085 0.000 0.868 97 T HN 0.345 nan 8.240 nan 0.000 0.444 98 F N 2.442 122.414 119.950 0.038 0.000 2.102 98 F HA -0.016 4.512 4.527 0.000 0.000 0.298 98 F C 2.416 178.272 175.800 0.092 0.000 1.105 98 F CA 0.986 59.017 58.000 0.052 0.000 1.239 98 F CB -0.787 38.224 39.000 0.019 0.000 0.991 98 F HN 0.140 nan 8.300 nan 0.000 0.474 99 A N 0.174 122.967 122.820 -0.046 0.000 1.873 99 A HA -0.308 4.012 4.320 0.001 0.000 0.218 99 A C 2.280 179.822 177.584 -0.070 0.000 1.193 99 A CA 2.097 54.080 52.037 -0.091 0.000 0.629 99 A CB -1.272 17.761 19.000 0.055 0.000 0.826 99 A HN 0.614 nan 8.150 nan 0.000 0.447 100 E N -0.585 119.593 120.200 -0.036 0.000 2.051 100 E HA -0.254 4.096 4.350 0.001 0.000 0.192 100 E C 2.222 178.776 176.600 -0.076 0.000 0.991 100 E CA 1.498 57.877 56.400 -0.034 0.000 0.799 100 E CB -0.168 29.526 29.700 -0.010 0.000 0.748 100 E HN 0.770 nan 8.360 nan 0.000 0.449 101 Q N -0.598 119.148 119.800 -0.090 0.000 2.230 101 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 101 Q C 2.013 177.917 176.000 -0.159 0.000 0.963 101 Q CA 0.981 56.728 55.803 -0.095 0.000 0.866 101 Q CB -0.165 28.554 28.738 -0.032 0.000 0.931 101 Q HN 0.344 nan 8.270 nan 0.000 0.452 102 F N 0.967 120.648 119.950 -0.448 0.000 2.102 102 F HA -0.216 4.312 4.527 0.000 0.000 0.298 102 F C 1.919 177.566 175.800 -0.254 0.000 1.105 102 F CA 1.160 58.866 58.000 -0.489 0.000 1.239 102 F CB -0.448 38.013 39.000 -0.898 0.000 0.991 102 F HN -0.224 nan 8.300 nan 0.000 0.474 103 V N 1.018 120.616 119.914 -0.525 0.000 2.287 103 V HA -0.316 3.804 4.120 0.001 0.000 0.248 103 V C 2.853 178.717 176.094 -0.382 0.000 1.053 103 V CA 1.927 63.914 62.300 -0.522 0.000 1.027 103 V CB -1.685 30.017 31.823 -0.202 0.000 0.646 103 V HN 0.550 nan 8.190 nan 0.000 0.447 104 A N -1.041 121.627 122.820 -0.253 0.000 1.902 104 A HA -0.318 4.002 4.320 0.001 0.000 0.217 104 A C 2.258 179.720 177.584 -0.204 0.000 1.181 104 A CA 2.215 54.142 52.037 -0.184 0.000 0.623 104 A CB -0.545 18.382 19.000 -0.122 0.000 0.818 104 A HN 0.599 nan 8.150 nan 0.000 0.443 105 Q N -0.837 118.822 119.800 -0.234 0.000 2.079 105 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 105 Q C 2.239 178.082 176.000 -0.263 0.000 0.974 105 Q CA 1.286 56.965 55.803 -0.205 0.000 0.840 105 Q CB -0.294 28.357 28.738 -0.145 0.000 0.898 105 Q HN 0.620 nan 8.270 nan 0.000 0.430 106 A N 0.276 122.842 122.820 -0.422 0.000 1.902 106 A HA -0.107 4.213 4.320 0.001 0.000 0.217 106 A C 2.207 179.630 177.584 -0.267 0.000 1.181 106 A CA 1.608 53.401 52.037 -0.406 0.000 0.623 106 A CB -1.143 17.418 19.000 -0.732 0.000 0.818 106 A HN 0.575 nan 8.150 nan 0.000 0.443 107 G N -0.517 108.128 108.800 -0.259 0.000 2.408 107 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 107 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 107 G C 1.634 176.443 174.900 -0.151 0.000 1.150 107 G CA 1.192 46.185 45.100 -0.178 0.000 0.776 107 G HN 0.575 nan 8.290 nan 0.000 0.542 108 K N -0.579 119.727 120.400 -0.157 0.000 2.026 108 K HA 0.001 4.321 4.320 0.001 0.000 0.208 108 K C 2.361 178.872 176.600 -0.148 0.000 1.048 108 K CA 0.720 56.926 56.287 -0.135 0.000 0.929 108 K CB -0.231 32.192 32.500 -0.127 0.000 0.713 108 K HN 0.167 nan 8.250 nan 0.000 0.439 109 L N 0.674 121.785 121.223 -0.187 0.000 2.131 109 L HA -0.088 4.252 4.340 0.001 0.000 0.210 109 L C 2.012 178.785 176.870 -0.162 0.000 1.092 109 L CA 1.732 56.429 54.840 -0.239 0.000 0.759 109 L CB -0.301 41.549 42.059 -0.348 0.000 0.903 109 L HN 0.334 nan 8.230 nan 0.000 0.435 110 M N -2.373 117.147 119.600 -0.133 0.000 2.414 110 M HA 0.250 4.730 4.480 0.001 0.000 0.251 110 M C 1.187 177.384 176.300 -0.171 0.000 1.116 110 M CA 0.665 55.885 55.300 -0.133 0.000 1.056 110 M CB 0.388 32.929 32.600 -0.097 0.000 1.388 110 M HN 0.317 nan 8.290 nan 0.000 0.487 111 G N 1.703 110.422 108.800 -0.135 0.000 2.198 111 G HA2 -0.038 3.922 3.960 0.001 0.000 0.257 111 G HA3 -0.038 3.922 3.960 0.001 0.000 0.257 111 G C 0.272 175.106 174.900 -0.109 0.000 1.042 111 G CA 0.110 45.140 45.100 -0.117 0.000 0.791 111 G HN 0.845 nan 8.290 nan 0.000 0.502 112 G N -1.892 106.844 108.800 -0.107 0.000 2.346 112 G HA2 0.532 4.492 3.960 0.001 0.000 0.294 112 G HA3 0.532 4.492 3.960 0.001 0.000 0.294 112 G C -1.543 173.307 174.900 -0.083 0.000 1.294 112 G CA -0.063 44.983 45.100 -0.088 0.000 0.962 112 G HN 1.734 nan 8.290 nan 0.000 0.508 113 L N -0.125 121.061 121.223 -0.061 0.000 2.543 113 L HA 0.697 5.038 4.340 0.001 0.000 0.265 113 L C -0.321 176.537 176.870 -0.021 0.000 0.945 113 L CA -0.452 54.362 54.840 -0.043 0.000 0.869 113 L CB 2.016 44.043 42.059 -0.053 0.000 1.294 113 L HN 0.641 nan 8.230 nan 0.000 0.405 114 D N 3.754 124.153 120.400 -0.002 0.000 2.431 114 D HA 0.200 4.840 4.640 0.001 0.000 0.227 114 D C -0.010 176.303 176.300 0.021 0.000 1.030 114 D CA 0.659 54.666 54.000 0.011 0.000 0.897 114 D CB 0.900 41.714 40.800 0.023 0.000 1.058 114 D HN 0.432 nan 8.370 nan 0.000 0.500 115 M N 1.322 120.937 119.600 0.025 0.000 2.271 115 M HA 0.292 4.772 4.480 0.001 0.000 0.285 115 M C -2.162 174.153 176.300 0.025 0.000 1.059 115 M CA -0.775 54.542 55.300 0.028 0.000 0.940 115 M CB 2.672 35.294 32.600 0.036 0.000 1.636 115 M HN -0.183 nan 8.290 nan 0.000 0.460 116 L N 6.982 128.216 121.223 0.018 0.000 2.295 116 L HA 0.591 4.931 4.340 0.001 0.000 0.281 116 L C -1.539 175.318 176.870 -0.022 0.000 1.018 116 L CA -0.035 54.812 54.840 0.013 0.000 0.841 116 L CB 0.910 42.982 42.059 0.022 0.000 1.218 116 L HN 0.665 nan 8.230 nan 0.000 0.424 117 I N 6.476 127.036 120.570 -0.016 0.000 2.297 117 I HA 0.250 4.421 4.170 0.001 0.000 0.291 117 I C -0.598 175.455 176.117 -0.108 0.000 1.033 117 I CA -0.343 60.924 61.300 -0.055 0.000 1.253 117 I CB 0.784 38.773 38.000 -0.019 0.000 1.396 117 I HN 0.452 nan 8.210 nan 0.000 0.476 118 L N 7.060 128.132 121.223 -0.251 0.000 2.255 118 L HA 0.378 4.719 4.340 0.001 0.000 0.289 118 L C 0.923 177.544 176.870 -0.416 0.000 1.046 118 L CA -0.046 54.459 54.840 -0.557 0.000 0.816 118 L CB 0.620 42.021 42.059 -1.098 0.000 1.197 118 L HN 0.674 nan 8.230 nan 0.000 0.427 119 N N 1.356 119.927 118.700 -0.214 0.000 2.200 119 N HA -0.052 4.688 4.740 0.001 0.000 0.233 119 N C 0.336 175.903 175.510 0.096 0.000 1.236 119 N CA -0.253 52.800 53.050 0.006 0.000 0.845 119 N CB 0.559 39.054 38.487 0.015 0.000 1.257 119 N HN 0.797 nan 8.380 nan 0.000 0.472 120 H N 1.522 120.679 119.070 0.144 0.000 2.871 120 H HA 0.411 4.967 4.556 0.000 0.000 0.355 120 H C 0.502 175.979 175.328 0.249 0.000 1.092 120 H CA 0.019 56.168 56.048 0.167 0.000 1.420 120 H CB 0.400 30.234 29.762 0.121 0.000 1.400 120 H HN 0.174 nan 8.280 nan 0.000 0.604 121 I N -1.275 119.440 120.570 0.242 0.000 2.969 121 I HA 0.437 4.608 4.170 0.001 0.000 0.307 121 I C -0.149 176.097 176.117 0.214 0.000 1.149 121 I CA -1.333 60.084 61.300 0.195 0.000 1.008 121 I CB 2.372 40.495 38.000 0.205 0.000 1.232 121 I HN 0.686 nan 8.210 nan 0.000 0.435 122 T N 1.860 116.528 114.554 0.191 0.000 2.898 122 T HA 0.194 4.544 4.350 0.001 0.000 0.301 122 T C 0.251 175.058 174.700 0.180 0.000 1.049 122 T CA -0.226 61.977 62.100 0.172 0.000 1.095 122 T CB 0.002 68.961 68.868 0.152 0.000 0.976 122 T HN 0.639 nan 8.240 nan 0.000 0.539 123 N N 2.885 121.674 118.700 0.149 0.000 2.359 123 N HA 0.096 4.836 4.740 0.001 0.000 0.261 123 N C -0.211 175.393 175.510 0.157 0.000 1.267 123 N CA 0.478 53.600 53.050 0.120 0.000 0.864 123 N CB 0.546 39.081 38.487 0.080 0.000 1.063 123 N HN 0.629 nan 8.380 nan 0.000 0.474 124 T N -0.286 114.334 114.554 0.110 0.000 2.916 124 T HA 0.637 4.987 4.350 0.001 0.000 0.298 124 T C -0.599 174.094 174.700 -0.011 0.000 1.031 124 T CA -0.690 61.471 62.100 0.101 0.000 0.993 124 T CB 0.541 69.501 68.868 0.152 0.000 1.045 124 T HN 0.450 nan 8.240 nan 0.000 0.454 125 S N 3.878 119.557 115.700 -0.034 0.000 2.704 125 S HA 0.713 5.183 4.470 0.001 0.000 0.296 125 S C -0.636 173.942 174.600 -0.037 0.000 1.138 125 S CA -1.113 57.058 58.200 -0.048 0.000 0.875 125 S CB 0.926 64.099 63.200 -0.044 0.000 1.151 125 S HN 0.750 nan 8.310 nan 0.000 0.500 126 L N 1.916 123.118 121.223 -0.035 0.000 2.342 126 L HA 0.463 4.803 4.340 0.001 0.000 0.285 126 L C -0.320 176.554 176.870 0.008 0.000 1.095 126 L CA -0.112 54.721 54.840 -0.012 0.000 0.843 126 L CB -0.717 41.331 42.059 -0.018 0.000 1.201 126 L HN 0.677 nan 8.230 nan 0.000 0.445 127 N N 2.350 121.075 118.700 0.042 0.000 2.331 127 N HA 0.474 5.214 4.740 0.001 0.000 0.280 127 N C -0.993 174.594 175.510 0.129 0.000 1.155 127 N CA -0.807 52.277 53.050 0.057 0.000 0.822 127 N CB 2.125 40.642 38.487 0.050 0.000 1.619 127 N HN 0.321 nan 8.380 nan 0.000 0.476 128 L N 1.517 122.811 121.223 0.118 0.000 2.506 128 L HA 0.112 4.453 4.340 0.001 0.000 0.281 128 L C 0.035 177.098 176.870 0.322 0.000 1.228 128 L CA 0.238 55.184 54.840 0.177 0.000 0.850 128 L CB 0.099 42.223 42.059 0.108 0.000 1.110 128 L HN 0.526 nan 8.230 nan 0.000 0.496 129 F N 4.268 124.304 119.950 0.144 0.000 2.490 129 F HA 0.081 4.608 4.527 0.000 0.000 0.357 129 F C 0.792 176.659 175.800 0.112 0.000 1.166 129 F CA -0.507 57.550 58.000 0.096 0.000 1.116 129 F CB -0.314 38.709 39.000 0.038 0.000 1.171 129 F HN 0.400 nan 8.300 nan 0.000 0.576 130 H N 4.048 122.828 119.070 -0.483 0.000 2.432 130 H HA 0.259 4.815 4.556 0.001 0.000 0.226 130 H C -0.322 174.648 175.328 -0.596 0.000 1.634 130 H CA -0.780 55.023 56.048 -0.407 0.000 1.253 130 H CB -0.476 29.169 29.762 -0.194 0.000 1.584 130 H HN 0.621 nan 8.280 nan 0.000 0.545 131 D N 1.796 121.547 120.400 -1.082 0.000 2.737 131 D HA -0.182 4.458 4.640 0.001 0.000 0.233 131 D C -0.502 175.412 176.300 -0.644 0.000 1.155 131 D CA 1.267 54.791 54.000 -0.794 0.000 0.667 131 D CB -1.172 39.461 40.800 -0.279 0.000 1.060 131 D HN 0.808 nan 8.370 nan 0.000 0.427 132 D N -0.036 119.793 120.400 -0.952 0.000 2.619 132 D HA 0.132 4.772 4.640 0.001 0.000 0.224 132 D C 1.545 177.865 176.300 0.033 0.000 1.133 132 D CA -0.510 53.251 54.000 -0.399 0.000 1.017 132 D CB -0.006 40.477 40.800 -0.528 0.000 1.077 132 D HN 0.234 nan 8.370 nan 0.000 0.503 133 I N 0.833 121.457 120.570 0.089 0.000 2.286 133 I HA -0.309 3.861 4.170 0.001 0.000 0.248 133 I C 2.454 178.651 176.117 0.133 0.000 1.115 133 I CA 1.163 62.562 61.300 0.164 0.000 1.392 133 I CB -0.443 37.633 38.000 0.127 0.000 1.065 133 I HN 0.380 nan 8.210 nan 0.000 0.418 134 H N -0.090 119.023 119.070 0.072 0.000 2.352 134 H HA -0.284 4.272 4.556 0.000 0.000 0.299 134 H C 2.245 177.645 175.328 0.120 0.000 1.097 134 H CA 2.341 58.434 56.048 0.075 0.000 1.311 134 H CB -0.470 29.325 29.762 0.055 0.000 1.377 134 H HN 0.434 nan 8.280 nan 0.000 0.504 135 H N -0.082 118.668 119.070 -0.534 0.000 2.395 135 H HA 0.004 4.560 4.556 0.001 0.000 0.299 135 H C 2.216 177.482 175.328 -0.104 0.000 1.070 135 H CA 1.618 57.425 56.048 -0.402 0.000 1.356 135 H CB -0.329 29.261 29.762 -0.287 0.000 1.401 135 H HN 0.255 nan 8.280 nan 0.000 0.524 136 V N 0.733 120.602 119.914 -0.075 0.000 2.255 136 V HA -0.265 3.856 4.120 0.001 0.000 0.247 136 V C 2.690 178.728 176.094 -0.094 0.000 1.051 136 V CA 2.267 64.508 62.300 -0.098 0.000 1.018 136 V CB -0.577 31.243 31.823 -0.004 0.000 0.641 136 V HN 0.377 nan 8.190 nan 0.000 0.445 137 R N 0.074 120.561 120.500 -0.021 0.000 2.080 137 R HA -0.224 4.116 4.340 0.001 0.000 0.236 137 R C 2.504 178.810 176.300 0.010 0.000 1.137 137 R CA 2.158 58.267 56.100 0.014 0.000 0.943 137 R CB -0.297 30.042 30.300 0.065 0.000 0.846 137 R HN 0.433 nan 8.270 nan 0.000 0.431 138 K N -0.302 120.104 120.400 0.011 0.000 2.097 138 K HA -0.092 4.228 4.320 0.001 0.000 0.206 138 K C 2.004 178.594 176.600 -0.017 0.000 1.049 138 K CA 1.753 58.062 56.287 0.036 0.000 0.933 138 K CB 0.038 32.595 32.500 0.095 0.000 0.717 138 K HN 0.126 nan 8.250 nan 0.000 0.442 139 S N 0.862 116.476 115.700 -0.142 0.000 2.356 139 S HA -0.171 4.300 4.470 0.001 0.000 0.223 139 S C 1.738 176.295 174.600 -0.072 0.000 1.032 139 S CA 1.380 59.489 58.200 -0.152 0.000 1.005 139 S CB -0.206 62.808 63.200 -0.310 0.000 0.867 139 S HN 0.257 nan 8.310 nan 0.000 0.449 140 M N 1.763 121.332 119.600 -0.053 0.000 2.117 140 M HA -0.032 4.449 4.480 0.001 0.000 0.262 140 M C 1.813 178.173 176.300 0.099 0.000 1.065 140 M CA 1.406 56.721 55.300 0.024 0.000 1.114 140 M CB -0.581 32.024 32.600 0.009 0.000 1.361 140 M HN 0.108 nan 8.290 nan 0.000 0.408 141 E N -0.872 119.368 120.200 0.065 0.000 2.028 141 E HA -0.117 4.233 4.350 0.001 0.000 0.191 141 E C 2.120 178.775 176.600 0.091 0.000 0.988 141 E CA 1.664 58.109 56.400 0.075 0.000 0.799 141 E CB -0.525 29.217 29.700 0.070 0.000 0.755 141 E HN 0.386 nan 8.360 nan 0.000 0.447 142 V N 2.282 122.257 119.914 0.100 0.000 2.346 142 V HA -0.159 3.961 4.120 0.001 0.000 0.244 142 V C 1.737 177.923 176.094 0.153 0.000 1.037 142 V CA 1.511 63.918 62.300 0.179 0.000 1.029 142 V CB -0.474 31.456 31.823 0.178 0.000 0.663 142 V HN 0.145 nan 8.190 nan 0.000 0.454 143 N N -0.782 117.906 118.700 -0.020 0.000 2.354 143 N HA -0.025 4.716 4.740 0.001 0.000 0.179 143 N C 1.330 176.528 175.510 -0.520 0.000 1.021 143 N CA 1.164 54.042 53.050 -0.287 0.000 0.887 143 N CB -0.020 38.320 38.487 -0.245 0.000 0.974 143 N HN 0.585 nan 8.380 nan 0.000 0.437 144 F N -0.276 119.473 119.950 -0.335 0.000 2.423 144 F HA 0.294 4.821 4.527 0.000 0.000 0.269 144 F C 1.737 177.482 175.800 -0.092 0.000 0.880 144 F CA -0.249 57.590 58.000 -0.267 0.000 1.134 144 F CB -0.600 38.285 39.000 -0.191 0.000 1.143 144 F HN -0.204 nan 8.300 nan 0.000 0.802 145 L N 1.130 122.176 121.223 -0.295 0.000 2.042 145 L HA -0.162 4.178 4.340 0.001 0.000 0.210 145 L C 2.779 179.530 176.870 -0.198 0.000 1.076 145 L CA 2.343 56.954 54.840 -0.381 0.000 0.749 145 L CB -0.865 41.141 42.059 -0.089 0.000 0.893 145 L HN 0.478 nan 8.230 nan 0.000 0.432 146 S N -2.007 113.709 115.700 0.028 0.000 2.382 146 S HA -0.246 4.225 4.470 0.001 0.000 0.228 146 S C 2.070 176.829 174.600 0.265 0.000 1.027 146 S CA 1.057 59.364 58.200 0.178 0.000 0.991 146 S CB -0.920 62.475 63.200 0.326 0.000 0.823 146 S HN 0.417 nan 8.310 nan 0.000 0.469 147 Y N 2.120 122.425 120.300 0.008 0.000 2.181 147 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 147 Y C 2.798 178.759 175.900 0.102 0.000 1.146 147 Y CA 0.237 58.384 58.100 0.078 0.000 1.164 147 Y CB -1.096 37.416 38.460 0.087 0.000 0.982 147 Y HN 0.153 nan 8.280 nan 0.000 0.515 148 V N -1.243 118.645 119.914 -0.043 0.000 2.307 148 V HA -0.252 3.868 4.120 0.001 0.000 0.245 148 V C 2.359 178.414 176.094 -0.065 0.000 1.045 148 V CA 1.537 63.686 62.300 -0.251 0.000 1.024 148 V CB -1.085 30.252 31.823 -0.811 0.000 0.651 148 V HN 0.193 nan 8.190 nan 0.000 0.449 149 V N 0.000 119.880 119.914 -0.057 0.000 2.287 149 V HA -0.289 3.832 4.120 0.001 0.000 0.248 149 V C 2.356 178.480 176.094 0.049 0.000 1.053 149 V CA 2.175 64.475 62.300 -0.001 0.000 1.027 149 V CB -0.625 31.204 31.823 0.009 0.000 0.646 149 V HN 0.444 nan 8.190 nan 0.000 0.447 150 L N -0.477 120.800 121.223 0.090 0.000 2.083 150 L HA -0.188 4.153 4.340 0.001 0.000 0.209 150 L C 2.619 179.553 176.870 0.106 0.000 1.083 150 L CA 1.994 56.895 54.840 0.103 0.000 0.752 150 L CB -1.015 41.122 42.059 0.130 0.000 0.899 150 L HN 0.344 nan 8.230 nan 0.000 0.433 151 T N -0.668 113.982 114.554 0.162 0.000 2.708 151 T HA -0.156 4.194 4.350 0.001 0.000 0.266 151 T C 2.026 176.816 174.700 0.151 0.000 1.037 151 T CA 1.407 63.634 62.100 0.212 0.000 1.146 151 T CB -0.229 68.867 68.868 0.380 0.000 0.865 151 T HN 0.043 nan 8.240 nan 0.000 0.435 152 V N 1.765 121.749 119.914 0.117 0.000 2.332 152 V HA -0.223 3.897 4.120 0.001 0.000 0.248 152 V C 2.853 178.976 176.094 0.049 0.000 1.055 152 V CA 1.861 64.211 62.300 0.083 0.000 1.038 152 V CB -1.157 30.700 31.823 0.057 0.000 0.651 152 V HN 0.548 nan 8.190 nan 0.000 0.450 153 A N -0.465 122.375 122.820 0.034 0.000 1.930 153 A HA 0.002 4.322 4.320 0.001 0.000 0.217 153 A C 2.288 179.866 177.584 -0.011 0.000 1.175 153 A CA 1.880 53.917 52.037 0.001 0.000 0.627 153 A CB -0.521 18.470 19.000 -0.014 0.000 0.815 153 A HN 0.586 nan 8.150 nan 0.000 0.443 154 A N -1.184 121.642 122.820 0.011 0.000 2.081 154 A HA 0.265 4.585 4.320 0.001 0.000 0.214 154 A C 1.926 179.515 177.584 0.008 0.000 1.158 154 A CA 0.984 53.020 52.037 -0.002 0.000 0.724 154 A CB -0.388 18.623 19.000 0.017 0.000 0.826 154 A HN 0.441 nan 8.150 nan 0.000 0.463 155 L N 0.641 121.883 121.223 0.031 0.000 2.012 155 L HA -0.066 4.275 4.340 0.001 0.000 0.210 155 L C -0.752 176.104 176.870 -0.023 0.000 1.073 155 L CA 2.363 57.215 54.840 0.020 0.000 0.748 155 L CB -1.105 40.981 42.059 0.045 0.000 0.891 155 L HN 0.153 nan 8.230 nan 0.000 0.431 156 P HA -0.213 nan 4.420 nan 0.000 0.215 156 P C 2.026 179.301 177.300 -0.041 0.000 1.157 156 P CA 1.879 64.957 63.100 -0.036 0.000 0.874 156 P CB -0.094 31.587 31.700 -0.032 0.000 0.790 157 M N -1.875 117.701 119.600 -0.040 0.000 2.175 157 M HA -0.111 4.369 4.480 0.001 0.000 0.264 157 M C 2.073 178.350 176.300 -0.037 0.000 1.063 157 M CA 1.622 56.895 55.300 -0.044 0.000 1.119 157 M CB -0.779 31.789 32.600 -0.054 0.000 1.377 157 M HN -0.076 nan 8.290 nan 0.000 0.415 158 L N -0.301 120.905 121.223 -0.028 0.000 2.141 158 L HA -0.187 4.153 4.340 0.001 0.000 0.209 158 L C 2.353 179.201 176.870 -0.038 0.000 1.094 158 L CA 1.159 55.987 54.840 -0.020 0.000 0.763 158 L CB -0.508 41.553 42.059 0.004 0.000 0.908 158 L HN 0.243 nan 8.230 nan 0.000 0.437 159 K N -0.380 119.985 120.400 -0.059 0.000 2.148 159 K HA -0.224 4.096 4.320 0.001 0.000 0.204 159 K C 2.148 178.715 176.600 -0.055 0.000 1.050 159 K CA 1.108 57.348 56.287 -0.077 0.000 0.942 159 K CB -0.028 32.415 32.500 -0.095 0.000 0.724 159 K HN 0.107 nan 8.250 nan 0.000 0.446 160 Q N 0.879 120.652 119.800 -0.046 0.000 2.119 160 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 160 Q C 1.646 177.627 176.000 -0.032 0.000 0.972 160 Q CA 2.025 57.805 55.803 -0.038 0.000 0.847 160 Q CB 0.059 28.773 28.738 -0.039 0.000 0.903 160 Q HN 0.261 nan 8.270 nan 0.000 0.433 161 S N -1.174 114.508 115.700 -0.029 0.000 2.556 161 S HA 0.149 4.620 4.470 0.001 0.000 0.216 161 S C 0.106 174.698 174.600 -0.014 0.000 0.970 161 S CA 0.051 58.238 58.200 -0.021 0.000 0.912 161 S CB -0.017 63.172 63.200 -0.019 0.000 0.790 161 S HN 0.425 nan 8.310 nan 0.000 0.504 162 N N 1.897 120.585 118.700 -0.020 0.000 2.725 162 N HA -0.108 4.632 4.740 0.001 0.000 0.251 162 N C 0.390 175.900 175.510 0.000 0.000 1.031 162 N CA 0.944 53.986 53.050 -0.014 0.000 0.720 162 N CB -1.592 36.889 38.487 -0.010 0.000 0.930 162 N HN 0.712 nan 8.380 nan 0.000 0.543 163 G N -1.084 107.716 108.800 0.001 0.000 2.494 163 G HA2 0.624 4.584 3.960 0.001 0.000 0.270 163 G HA3 0.624 4.584 3.960 0.001 0.000 0.270 163 G C -0.347 174.572 174.900 0.033 0.000 1.423 163 G CA -0.089 45.020 45.100 0.016 0.000 1.055 163 G HN 0.214 nan 8.290 nan 0.000 0.536 164 S N -1.146 114.577 115.700 0.039 0.000 2.540 164 S HA 0.510 4.981 4.470 0.001 0.000 0.275 164 S C -0.853 173.777 174.600 0.049 0.000 1.123 164 S CA -0.312 57.918 58.200 0.050 0.000 0.907 164 S CB 1.694 64.917 63.200 0.037 0.000 1.081 164 S HN 0.458 nan 8.310 nan 0.000 0.476 165 I N 2.179 122.788 120.570 0.065 0.000 2.354 165 I HA 0.476 4.646 4.170 0.001 0.000 0.292 165 I C -0.882 175.217 176.117 -0.030 0.000 0.989 165 I CA -0.807 60.514 61.300 0.035 0.000 1.188 165 I CB 1.600 39.668 38.000 0.114 0.000 1.342 165 I HN 0.252 nan 8.210 nan 0.000 0.457 166 V N 7.267 127.135 119.914 -0.077 0.000 2.378 166 V HA 0.351 4.472 4.120 0.001 0.000 0.288 166 V C -0.145 175.847 176.094 -0.170 0.000 1.016 166 V CA -0.672 61.568 62.300 -0.101 0.000 0.840 166 V CB 1.830 33.612 31.823 -0.068 0.000 0.994 166 V HN 0.393 nan 8.190 nan 0.000 0.431 167 V N 5.970 125.768 119.914 -0.193 0.000 2.347 167 V HA 0.353 4.473 4.120 0.001 0.000 0.280 167 V C 0.043 176.105 176.094 -0.054 0.000 1.021 167 V CA -0.639 61.544 62.300 -0.195 0.000 0.847 167 V CB 1.814 33.405 31.823 -0.387 0.000 0.990 167 V HN 0.613 nan 8.190 nan 0.000 0.444 168 V N 4.750 124.674 119.914 0.017 0.000 2.455 168 V HA 0.431 4.551 4.120 0.001 0.000 0.273 168 V C 0.527 176.661 176.094 0.066 0.000 1.045 168 V CA 0.574 62.899 62.300 0.041 0.000 0.976 168 V CB 1.026 32.875 31.823 0.044 0.000 0.993 168 V HN 0.954 nan 8.190 nan 0.000 0.475 169 S N 3.538 119.265 115.700 0.046 0.000 2.998 169 S HA 0.860 5.330 4.470 0.001 0.000 0.307 169 S C -0.441 174.207 174.600 0.081 0.000 1.063 169 S CA -0.355 57.865 58.200 0.033 0.000 0.895 169 S CB 2.061 65.260 63.200 -0.000 0.000 1.362 169 S HN 0.752 nan 8.310 nan 0.000 0.657 170 S N -0.023 115.726 115.700 0.082 0.000 2.565 170 S HA 0.439 4.909 4.470 0.001 0.000 0.269 170 S C 0.650 175.326 174.600 0.126 0.000 1.153 170 S CA -0.764 57.520 58.200 0.140 0.000 0.835 170 S CB 1.058 64.421 63.200 0.272 0.000 1.122 170 S HN 0.595 nan 8.310 nan 0.000 0.462 171 L N 1.054 122.357 121.223 0.135 0.000 2.079 171 L HA -0.154 4.186 4.340 0.001 0.000 0.210 171 L C 2.482 179.561 176.870 0.350 0.000 1.081 171 L CA 1.788 56.744 54.840 0.194 0.000 0.752 171 L CB -0.535 41.645 42.059 0.201 0.000 0.896 171 L HN 0.936 nan 8.230 nan 0.000 0.433 172 A N -0.320 122.698 122.820 0.330 0.000 2.239 172 A HA 0.025 4.345 4.320 0.001 0.000 0.209 172 A C 1.996 179.847 177.584 0.446 0.000 1.171 172 A CA 1.141 53.484 52.037 0.510 0.000 0.768 172 A CB -0.675 18.577 19.000 0.420 0.000 0.790 172 A HN 0.453 nan 8.150 nan 0.000 0.478 173 G N -1.709 107.193 108.800 0.171 0.000 3.126 173 G HA2 0.192 4.152 3.960 0.001 0.000 0.224 173 G HA3 0.192 4.152 3.960 0.001 0.000 0.224 173 G C 1.227 175.707 174.900 -0.700 0.000 1.142 173 G CA 0.075 45.089 45.100 -0.143 0.000 0.759 173 G HN 0.290 nan 8.290 nan 0.000 0.550 174 K N -0.373 119.796 120.400 -0.384 0.000 2.504 174 K HA 0.235 4.555 4.320 0.001 0.000 0.203 174 K C 0.461 177.007 176.600 -0.090 0.000 1.350 174 K CA 0.393 56.445 56.287 -0.392 0.000 0.953 174 K CB 1.291 33.701 32.500 -0.150 0.000 1.243 174 K HN 0.308 nan 8.250 nan 0.000 0.534 175 V N -1.998 118.023 119.914 0.179 0.000 3.102 175 V HA 0.850 4.970 4.120 0.001 0.000 0.312 175 V C -1.007 175.248 176.094 0.269 0.000 1.135 175 V CA -1.322 61.104 62.300 0.210 0.000 1.022 175 V CB 1.768 33.581 31.823 -0.016 0.000 1.056 175 V HN 0.034 nan 8.190 nan 0.000 0.436 176 A N 1.707 124.549 122.820 0.036 0.000 2.309 176 A HA 0.840 5.161 4.320 0.001 0.000 0.298 176 A C -1.162 176.300 177.584 -0.203 0.000 1.165 176 A CA -0.301 51.729 52.037 -0.011 0.000 0.821 176 A CB 0.124 19.079 19.000 -0.075 0.000 1.102 176 A HN 0.975 nan 8.150 nan 0.000 0.500 177 Y N 1.973 122.317 120.300 0.075 0.000 2.477 177 Y HA 0.509 5.059 4.550 0.000 0.000 0.347 177 Y C -1.880 174.048 175.900 0.046 0.000 0.981 177 Y CA -1.973 56.163 58.100 0.061 0.000 1.033 177 Y CB 1.745 40.250 38.460 0.075 0.000 1.245 177 Y HN 0.573 nan 8.280 nan 0.000 0.455 178 P HA 0.117 nan 4.420 nan 0.000 0.272 178 P C -0.070 177.316 177.300 0.143 0.000 1.230 178 P CA -0.055 63.123 63.100 0.131 0.000 0.788 178 P CB 0.848 32.607 31.700 0.098 0.000 0.949 179 M N -1.766 117.909 119.600 0.125 0.000 2.990 179 M HA -0.148 4.333 4.480 0.001 0.000 0.206 179 M C 0.372 176.741 176.300 0.115 0.000 0.594 179 M CA 1.186 56.553 55.300 0.112 0.000 0.787 179 M CB -3.136 29.508 32.600 0.074 0.000 2.812 179 M HN 0.375 nan 8.290 nan 0.000 0.300 180 V N -2.930 117.068 119.914 0.139 0.000 2.872 180 V HA 0.810 4.931 4.120 0.001 0.000 0.367 180 V C 1.548 177.763 176.094 0.202 0.000 1.343 180 V CA 0.339 62.736 62.300 0.162 0.000 1.219 180 V CB -0.132 31.749 31.823 0.096 0.000 1.308 180 V HN 0.343 nan 8.190 nan 0.000 0.610 181 A N 1.524 124.431 122.820 0.146 0.000 1.883 181 A HA 0.044 4.364 4.320 0.001 0.000 0.217 181 A C 2.412 179.991 177.584 -0.008 0.000 1.186 181 A CA 2.583 54.639 52.037 0.030 0.000 0.624 181 A CB -0.697 18.264 19.000 -0.065 0.000 0.822 181 A HN 1.256 nan 8.150 nan 0.000 0.444 182 A N -1.665 121.181 122.820 0.044 0.000 1.902 182 A HA -0.098 4.223 4.320 0.001 0.000 0.217 182 A C 2.169 179.732 177.584 -0.035 0.000 1.181 182 A CA 1.682 53.686 52.037 -0.055 0.000 0.623 182 A CB -0.849 18.071 19.000 -0.134 0.000 0.818 182 A HN 0.777 nan 8.150 nan 0.000 0.443 183 Y N 0.582 120.854 120.300 -0.046 0.000 2.114 183 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 183 Y C 2.905 178.817 175.900 0.019 0.000 1.143 183 Y CA 2.021 60.112 58.100 -0.014 0.000 1.135 183 Y CB -0.494 37.995 38.460 0.048 0.000 0.980 183 Y HN 0.313 nan 8.280 nan 0.000 0.499 184 S N 0.134 115.959 115.700 0.208 0.000 2.359 184 S HA -0.274 4.196 4.470 0.001 0.000 0.224 184 S C 2.280 176.920 174.600 0.067 0.000 1.035 184 S CA 1.548 59.860 58.200 0.186 0.000 1.018 184 S CB -0.991 62.329 63.200 0.201 0.000 0.876 184 S HN 0.683 nan 8.310 nan 0.000 0.448 185 A N 1.303 124.075 122.820 -0.079 0.000 1.892 185 A HA -0.149 4.172 4.320 0.001 0.000 0.218 185 A C 2.510 180.011 177.584 -0.138 0.000 1.188 185 A CA 2.753 54.702 52.037 -0.146 0.000 0.631 185 A CB -1.468 17.420 19.000 -0.186 0.000 0.822 185 A HN 0.891 nan 8.150 nan 0.000 0.447 186 S N -0.741 114.855 115.700 -0.174 0.000 2.383 186 S HA -0.137 4.333 4.470 0.001 0.000 0.227 186 S C 1.862 176.342 174.600 -0.200 0.000 1.026 186 S CA 1.378 59.454 58.200 -0.207 0.000 0.981 186 S CB -0.215 62.863 63.200 -0.204 0.000 0.818 186 S HN 0.462 nan 8.310 nan 0.000 0.472 187 K N 0.628 120.893 120.400 -0.226 0.000 2.116 187 K HA 0.199 4.519 4.320 0.001 0.000 0.203 187 K C 1.731 178.305 176.600 -0.043 0.000 1.052 187 K CA 0.731 56.906 56.287 -0.188 0.000 0.952 187 K CB -0.794 31.526 32.500 -0.299 0.000 0.729 187 K HN 0.491 nan 8.250 nan 0.000 0.446 188 F N 1.696 121.563 119.950 -0.137 0.000 2.126 188 F HA -0.244 4.284 4.527 0.000 0.000 0.299 188 F C 2.455 178.185 175.800 -0.117 0.000 1.096 188 F CA 1.315 59.259 58.000 -0.094 0.000 1.255 188 F CB -0.346 38.596 39.000 -0.097 0.000 0.997 188 F HN 0.033 nan 8.300 nan 0.000 0.479 189 A N 0.146 122.930 122.820 -0.061 0.000 1.908 189 A HA -0.183 4.137 4.320 0.001 0.000 0.218 189 A C 2.196 179.734 177.584 -0.077 0.000 1.181 189 A CA 1.542 53.372 52.037 -0.345 0.000 0.627 189 A CB -1.088 17.302 19.000 -1.016 0.000 0.818 189 A HN 0.412 nan 8.150 nan 0.000 0.445 190 L N -0.661 120.651 121.223 0.147 0.000 2.046 190 L HA -0.209 4.131 4.340 0.001 0.000 0.208 190 L C 2.501 179.629 176.870 0.429 0.000 1.077 190 L CA 1.690 56.823 54.840 0.488 0.000 0.747 190 L CB -0.586 41.638 42.059 0.276 0.000 0.896 190 L HN 0.415 nan 8.230 nan 0.000 0.432 191 D N 0.133 120.637 120.400 0.174 0.000 2.092 191 D HA -0.160 4.480 4.640 0.001 0.000 0.193 191 D C 2.081 178.457 176.300 0.127 0.000 0.994 191 D CA 1.656 55.719 54.000 0.105 0.000 0.828 191 D CB -0.267 40.501 40.800 -0.055 0.000 0.963 191 D HN 0.216 nan 8.370 nan 0.000 0.450 192 G N -0.476 108.385 108.800 0.102 0.000 2.491 192 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 192 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 192 G C 1.726 176.692 174.900 0.111 0.000 1.180 192 G CA 0.880 46.029 45.100 0.081 0.000 0.774 192 G HN 0.388 nan 8.290 nan 0.000 0.562 193 F N 0.300 120.293 119.950 0.071 0.000 2.060 193 F HA 0.098 4.625 4.527 0.000 0.000 0.295 193 F C 2.383 178.117 175.800 -0.109 0.000 1.120 193 F CA 1.450 59.455 58.000 0.007 0.000 1.205 193 F CB -0.114 38.965 39.000 0.132 0.000 0.986 193 F HN 0.111 nan 8.300 nan 0.000 0.470 194 F N 0.011 120.056 119.950 0.158 0.000 2.259 194 F HA -0.133 4.394 4.527 0.001 0.000 0.298 194 F C 2.573 178.306 175.800 -0.112 0.000 1.088 194 F CA 1.352 59.355 58.000 0.004 0.000 1.358 194 F CB -0.766 38.324 39.000 0.151 0.000 1.040 194 F HN -0.116 nan 8.300 nan 0.000 0.505 195 S N -1.042 114.710 115.700 0.087 0.000 2.406 195 S HA -0.178 4.292 4.470 0.001 0.000 0.228 195 S C 2.232 176.780 174.600 -0.088 0.000 1.020 195 S CA 1.192 59.398 58.200 0.009 0.000 0.965 195 S CB -0.407 62.809 63.200 0.028 0.000 0.798 195 S HN 0.368 nan 8.310 nan 0.000 0.488 196 S N 2.120 117.724 115.700 -0.161 0.000 2.355 196 S HA -0.060 4.410 4.470 0.001 0.000 0.222 196 S C 1.960 176.363 174.600 -0.328 0.000 1.031 196 S CA 1.273 59.341 58.200 -0.220 0.000 0.993 196 S CB -0.504 62.556 63.200 -0.234 0.000 0.859 196 S HN 0.629 nan 8.310 nan 0.000 0.453 197 I N -0.366 119.879 120.570 -0.541 0.000 2.493 197 I HA 0.019 4.189 4.170 0.001 0.000 0.254 197 I C 2.480 178.155 176.117 -0.737 0.000 1.160 197 I CA 1.155 62.025 61.300 -0.717 0.000 1.445 197 I CB -0.465 36.951 38.000 -0.974 0.000 1.086 197 I HN 0.179 nan 8.210 nan 0.000 0.433 198 R N 1.861 122.112 120.500 -0.414 0.000 2.083 198 R HA -0.196 4.144 4.340 0.001 0.000 0.237 198 R C 2.282 178.521 176.300 -0.101 0.000 1.137 198 R CA 1.892 57.871 56.100 -0.202 0.000 0.951 198 R CB -0.145 30.123 30.300 -0.053 0.000 0.851 198 R HN 0.353 nan 8.270 nan 0.000 0.434 199 K N 0.237 120.581 120.400 -0.094 0.000 2.097 199 K HA -0.145 4.175 4.320 0.001 0.000 0.206 199 K C 1.999 178.593 176.600 -0.010 0.000 1.049 199 K CA 1.831 58.104 56.287 -0.023 0.000 0.933 199 K CB 0.051 32.546 32.500 -0.009 0.000 0.717 199 K HN 0.320 nan 8.250 nan 0.000 0.442 200 E N -0.615 119.539 120.200 -0.076 0.000 2.072 200 E HA -0.184 4.167 4.350 0.001 0.000 0.191 200 E C 1.788 178.483 176.600 0.159 0.000 0.985 200 E CA 1.046 57.444 56.400 -0.003 0.000 0.801 200 E CB -0.058 29.597 29.700 -0.074 0.000 0.750 200 E HN 0.316 nan 8.360 nan 0.000 0.452 201 Y N 0.588 120.881 120.300 -0.012 0.000 2.293 201 Y HA -0.128 4.423 4.550 0.000 0.000 0.291 201 Y C 2.693 178.598 175.900 0.008 0.000 1.137 201 Y CA 0.687 58.787 58.100 0.001 0.000 1.202 201 Y CB -1.014 37.451 38.460 0.009 0.000 0.990 201 Y HN 0.011 nan 8.280 nan 0.000 0.537 202 S N 0.018 115.819 115.700 0.169 0.000 2.368 202 S HA -0.119 4.352 4.470 0.001 0.000 0.225 202 S C 2.103 176.749 174.600 0.076 0.000 1.030 202 S CA 1.660 59.922 58.200 0.103 0.000 0.999 202 S CB -0.657 62.590 63.200 0.079 0.000 0.844 202 S HN 0.281 nan 8.310 nan 0.000 0.459 203 V N -1.368 118.589 119.914 0.072 0.000 3.052 203 V HA 0.289 4.409 4.120 0.001 0.000 0.254 203 V C 1.815 177.936 176.094 0.046 0.000 1.100 203 V CA 1.461 63.790 62.300 0.047 0.000 1.112 203 V CB -0.381 31.463 31.823 0.035 0.000 0.738 203 V HN 0.369 nan 8.190 nan 0.000 0.469 204 S N 0.008 115.749 115.700 0.069 0.000 2.577 204 S HA 0.301 4.771 4.470 0.001 0.000 0.219 204 S C 0.735 175.352 174.600 0.028 0.000 0.962 204 S CA -0.256 57.975 58.200 0.052 0.000 0.921 204 S CB -0.279 62.968 63.200 0.078 0.000 0.789 204 S HN 0.671 nan 8.310 nan 0.000 0.497 205 R N -0.074 120.446 120.500 0.033 0.000 3.641 205 R HA -0.123 4.218 4.340 0.001 0.000 0.286 205 R C -0.764 175.526 176.300 -0.016 0.000 1.153 205 R CA 0.269 56.377 56.100 0.013 0.000 0.775 205 R CB -2.759 27.543 30.300 0.004 0.000 1.215 205 R HN 0.212 nan 8.270 nan 0.000 0.474 206 V N 2.430 122.325 119.914 -0.032 0.000 2.389 206 V HA 0.072 4.192 4.120 0.001 0.000 0.264 206 V C 1.154 177.192 176.094 -0.093 0.000 1.049 206 V CA -0.217 61.992 62.300 -0.152 0.000 0.932 206 V CB 1.263 32.817 31.823 -0.448 0.000 1.011 206 V HN 0.202 nan 8.190 nan 0.000 0.475 207 N N 4.245 122.900 118.700 -0.075 0.000 2.843 207 N HA 0.109 4.849 4.740 0.001 0.000 0.284 207 N C -0.499 174.998 175.510 -0.020 0.000 1.274 207 N CA 0.105 53.141 53.050 -0.024 0.000 1.045 207 N CB 0.970 39.447 38.487 -0.017 0.000 1.370 207 N HN 0.412 nan 8.380 nan 0.000 0.525 208 V N 1.007 120.908 119.914 -0.021 0.000 2.357 208 V HA 0.206 4.326 4.120 0.001 0.000 0.284 208 V C 0.501 176.686 176.094 0.151 0.000 1.018 208 V CA -0.916 61.406 62.300 0.037 0.000 0.841 208 V CB 1.482 33.296 31.823 -0.015 0.000 0.991 208 V HN 0.299 nan 8.190 nan 0.000 0.437 209 S N 5.890 121.658 115.700 0.113 0.000 2.601 209 S HA 0.743 5.214 4.470 0.001 0.000 0.271 209 S C -0.575 174.102 174.600 0.129 0.000 1.305 209 S CA -0.509 57.759 58.200 0.114 0.000 1.022 209 S CB 1.037 64.277 63.200 0.067 0.000 0.940 209 S HN 0.498 nan 8.310 nan 0.000 0.525 210 I N 1.787 122.426 120.570 0.114 0.000 2.447 210 I HA 0.318 4.489 4.170 0.001 0.000 0.287 210 I C -0.486 175.654 176.117 0.039 0.000 1.023 210 I CA -0.364 60.995 61.300 0.098 0.000 1.083 210 I CB 2.336 40.426 38.000 0.151 0.000 1.245 210 I HN 0.626 nan 8.210 nan 0.000 0.434 211 T N 6.933 121.484 114.554 -0.004 0.000 2.786 211 T HA 0.486 4.836 4.350 0.001 0.000 0.283 211 T C -0.676 173.990 174.700 -0.056 0.000 0.992 211 T CA -0.362 61.717 62.100 -0.035 0.000 0.954 211 T CB 1.325 70.164 68.868 -0.048 0.000 0.934 211 T HN 0.216 nan 8.240 nan 0.000 0.440 212 L N 4.261 125.458 121.223 -0.042 0.000 2.272 212 L HA 0.572 4.912 4.340 0.001 0.000 0.289 212 L C -0.769 176.085 176.870 -0.027 0.000 1.032 212 L CA -0.378 54.444 54.840 -0.029 0.000 0.810 212 L CB 0.312 42.380 42.059 0.015 0.000 1.205 212 L HN 0.741 nan 8.230 nan 0.000 0.422 213 C N 4.594 123.887 119.300 -0.013 0.000 2.295 213 C HA 0.624 5.084 4.460 0.001 0.000 0.331 213 C C 0.032 175.070 174.990 0.079 0.000 1.280 213 C CA -1.080 57.945 59.018 0.012 0.000 1.746 213 C CB 0.687 28.424 27.740 -0.006 0.000 2.328 213 C HN 0.541 nan 8.230 nan 0.000 0.521 214 V N 5.550 125.562 119.914 0.163 0.000 2.313 214 V HA 0.396 4.517 4.120 0.001 0.000 0.278 214 V C -0.118 176.091 176.094 0.193 0.000 1.017 214 V CA -0.112 62.303 62.300 0.191 0.000 0.823 214 V CB 0.721 32.703 31.823 0.265 0.000 1.010 214 V HN 0.706 nan 8.190 nan 0.000 0.443 215 L N 4.281 125.594 121.223 0.150 0.000 2.317 215 L HA 0.756 5.096 4.340 0.001 0.000 0.281 215 L C 1.067 178.004 176.870 0.111 0.000 1.024 215 L CA -0.347 54.587 54.840 0.157 0.000 0.810 215 L CB 1.570 43.717 42.059 0.147 0.000 1.240 215 L HN 0.676 nan 8.230 nan 0.000 0.427 216 G N 1.746 110.603 108.800 0.094 0.000 2.504 216 G HA2 0.312 4.272 3.960 0.001 0.000 0.257 216 G HA3 0.312 4.272 3.960 0.001 0.000 0.257 216 G C -0.536 174.383 174.900 0.031 0.000 1.451 216 G CA -0.686 44.439 45.100 0.042 0.000 1.059 216 G HN 0.404 nan 8.290 nan 0.000 0.550 217 L N 0.709 121.933 121.223 0.001 0.000 2.500 217 L HA 0.284 4.624 4.340 0.001 0.000 0.272 217 L C -0.433 176.457 176.870 0.033 0.000 1.149 217 L CA -0.149 54.687 54.840 -0.006 0.000 0.897 217 L CB -0.123 41.919 42.059 -0.028 0.000 1.178 217 L HN 0.109 nan 8.230 nan 0.000 0.473 218 I N 4.735 125.332 120.570 0.045 0.000 2.474 218 I HA 0.226 4.397 4.170 0.001 0.000 0.294 218 I C 0.220 176.359 176.117 0.037 0.000 1.005 218 I CA -0.717 60.627 61.300 0.075 0.000 1.113 218 I CB 1.510 39.566 38.000 0.092 0.000 1.289 218 I HN 0.599 nan 8.210 nan 0.000 0.436 219 D N 2.718 123.142 120.400 0.040 0.000 2.644 219 D HA -0.041 4.599 4.640 0.001 0.000 0.252 219 D C 0.614 176.921 176.300 0.012 0.000 1.254 219 D CA -0.267 53.744 54.000 0.019 0.000 0.884 219 D CB -0.718 40.095 40.800 0.021 0.000 1.034 219 D HN 0.575 nan 8.370 nan 0.000 0.473 220 T N -3.823 110.736 114.554 0.009 0.000 2.856 220 T HA 0.050 4.400 4.350 0.001 0.000 0.306 220 T C 1.151 175.848 174.700 -0.004 0.000 1.062 220 T CA -0.578 61.523 62.100 0.001 0.000 1.083 220 T CB 1.842 70.711 68.868 0.002 0.000 0.984 220 T HN 0.182 nan 8.240 nan 0.000 0.542 221 E N 1.004 121.200 120.200 -0.006 0.000 2.097 221 E HA -0.196 4.155 4.350 0.001 0.000 0.196 221 E C 2.006 178.600 176.600 -0.010 0.000 1.000 221 E CA 1.875 58.270 56.400 -0.008 0.000 0.804 221 E CB -0.427 29.268 29.700 -0.009 0.000 0.740 221 E HN 0.837 nan 8.360 nan 0.000 0.454 222 T N 0.347 114.896 114.554 -0.009 0.000 2.652 222 T HA -0.201 4.150 4.350 0.001 0.000 0.267 222 T C 1.825 176.512 174.700 -0.023 0.000 1.039 222 T CA 1.499 63.592 62.100 -0.012 0.000 1.153 222 T CB -0.363 68.502 68.868 -0.004 0.000 0.863 222 T HN 0.353 nan 8.240 nan 0.000 0.428 223 A N 1.723 124.528 122.820 -0.024 0.000 1.877 223 A HA -0.060 4.260 4.320 0.001 0.000 0.216 223 A C 2.307 179.871 177.584 -0.034 0.000 1.186 223 A CA 1.433 53.448 52.037 -0.037 0.000 0.620 223 A CB -0.544 18.438 19.000 -0.030 0.000 0.822 223 A HN 0.315 nan 8.150 nan 0.000 0.443 224 M N -0.154 119.432 119.600 -0.023 0.000 2.229 224 M HA -0.076 4.404 4.480 0.001 0.000 0.264 224 M C 1.877 178.166 176.300 -0.017 0.000 1.063 224 M CA 1.375 56.663 55.300 -0.021 0.000 1.114 224 M CB -1.156 31.436 32.600 -0.014 0.000 1.387 224 M HN 0.397 nan 8.290 nan 0.000 0.420 225 K N 0.115 120.505 120.400 -0.016 0.000 2.057 225 K HA -0.014 4.306 4.320 0.001 0.000 0.206 225 K C 2.137 178.726 176.600 -0.019 0.000 1.050 225 K CA 1.385 57.663 56.287 -0.014 0.000 0.935 225 K CB -0.181 32.311 32.500 -0.013 0.000 0.715 225 K HN 0.275 nan 8.250 nan 0.000 0.439 226 A N 1.279 124.082 122.820 -0.029 0.000 1.902 226 A HA -0.123 4.197 4.320 0.001 0.000 0.217 226 A C 2.245 179.808 177.584 -0.034 0.000 1.181 226 A CA 1.853 53.867 52.037 -0.038 0.000 0.623 226 A CB -0.607 18.357 19.000 -0.059 0.000 0.818 226 A HN 0.230 nan 8.150 nan 0.000 0.443 227 V N -3.003 116.892 119.914 -0.033 0.000 3.406 227 V HA 0.160 4.280 4.120 0.001 0.000 0.263 227 V C 1.095 177.189 176.094 -0.001 0.000 1.172 227 V CA 0.573 62.859 62.300 -0.023 0.000 1.140 227 V CB -1.076 30.727 31.823 -0.034 0.000 0.784 227 V HN 0.307 nan 8.190 nan 0.000 0.467 228 S N 1.506 117.206 115.700 -0.000 0.000 2.596 228 S HA 0.364 4.834 4.470 0.001 0.000 0.298 228 S C 1.558 176.171 174.600 0.022 0.000 1.255 228 S CA 1.025 59.234 58.200 0.015 0.000 1.083 228 S CB -0.470 62.735 63.200 0.008 0.000 0.837 228 S HN 1.939 nan 8.310 nan 0.000 0.499 229 G N 4.046 112.872 108.800 0.043 0.000 2.175 229 G HA2 -0.263 3.697 3.960 0.001 0.000 0.265 229 G HA3 -0.263 3.697 3.960 0.001 0.000 0.265 229 G C 0.494 175.412 174.900 0.031 0.000 0.979 229 G CA 0.838 45.960 45.100 0.036 0.000 0.663 229 G HN 0.700 nan 8.290 nan 0.000 0.533 230 I N -1.405 119.186 120.570 0.035 0.000 3.739 230 I HA 0.257 4.427 4.170 0.001 0.000 0.272 230 I C 0.532 176.675 176.117 0.045 0.000 1.167 230 I CA 0.269 61.586 61.300 0.029 0.000 1.386 230 I CB 0.662 38.670 38.000 0.014 0.000 1.490 230 I HN -0.016 nan 8.210 nan 0.000 0.452 231 V N 0.772 120.712 119.914 0.045 0.000 2.409 231 V HA 0.276 4.397 4.120 0.001 0.000 0.291 231 V C -1.046 175.096 176.094 0.080 0.000 1.020 231 V CA -0.537 61.795 62.300 0.054 0.000 0.848 231 V CB 1.098 32.931 31.823 0.016 0.000 0.990 231 V HN 0.237 nan 8.190 nan 0.000 0.430 232 H N 5.325 124.399 119.070 0.007 0.000 2.628 232 H HA 0.680 5.236 4.556 0.001 0.000 0.250 232 H C -0.418 174.916 175.328 0.010 0.000 1.442 232 H CA 0.005 56.057 56.048 0.007 0.000 1.282 232 H CB 0.330 30.096 29.762 0.006 0.000 1.487 232 H HN 0.620 nan 8.280 nan 0.000 0.544 233 M N 1.781 121.301 119.600 -0.134 0.000 2.644 233 M HA 0.234 4.715 4.480 0.001 0.000 0.304 233 M C -0.655 175.559 176.300 -0.143 0.000 1.215 233 M CA -1.215 54.029 55.300 -0.092 0.000 0.871 233 M CB 2.634 35.218 32.600 -0.026 0.000 1.740 233 M HN 0.524 nan 8.290 nan 0.000 0.464 234 Q N 1.347 121.093 119.800 -0.090 0.000 2.304 234 Q HA 0.638 4.978 4.340 0.001 0.000 0.260 234 Q C -0.955 175.015 176.000 -0.050 0.000 0.965 234 Q CA -0.535 55.223 55.803 -0.075 0.000 0.898 234 Q CB 1.035 29.749 28.738 -0.041 0.000 1.196 234 Q HN 0.654 nan 8.270 nan 0.000 0.402 235 A N 2.790 125.584 122.820 -0.042 0.000 2.309 235 A HA 0.678 4.999 4.320 0.001 0.000 0.298 235 A C -0.239 177.354 177.584 0.014 0.000 1.165 235 A CA -0.303 51.725 52.037 -0.014 0.000 0.821 235 A CB 0.855 19.846 19.000 -0.014 0.000 1.102 235 A HN 0.968 nan 8.150 nan 0.000 0.500 236 A N 3.900 126.746 122.820 0.043 0.000 2.340 236 A HA 0.675 4.996 4.320 0.001 0.000 0.268 236 A C -2.371 175.310 177.584 0.163 0.000 1.100 236 A CA -1.613 50.487 52.037 0.105 0.000 0.803 236 A CB -0.205 18.864 19.000 0.115 0.000 1.043 236 A HN 0.640 nan 8.150 nan 0.000 0.488 237 P HA 0.062 nan 4.420 nan 0.000 0.267 237 P C 0.174 177.539 177.300 0.110 0.000 1.205 237 P CA -0.098 63.076 63.100 0.123 0.000 0.765 237 P CB 0.756 32.524 31.700 0.113 0.000 0.828 238 K N 2.855 123.293 120.400 0.063 0.000 2.148 238 K HA -0.163 4.157 4.320 0.001 0.000 0.204 238 K C 1.642 178.251 176.600 0.015 0.000 1.050 238 K CA 1.121 57.425 56.287 0.027 0.000 0.942 238 K CB -0.234 32.276 32.500 0.017 0.000 0.724 238 K HN 0.323 nan 8.250 nan 0.000 0.446 239 E N 1.332 121.564 120.200 0.053 0.000 2.031 239 E HA -0.220 4.131 4.350 0.001 0.000 0.193 239 E C 2.129 178.820 176.600 0.152 0.000 0.994 239 E CA 1.295 57.771 56.400 0.127 0.000 0.800 239 E CB 0.077 29.849 29.700 0.120 0.000 0.752 239 E HN 0.461 nan 8.360 nan 0.000 0.447 240 E N -0.078 120.141 120.200 0.032 0.000 2.106 240 E HA -0.189 4.162 4.350 0.001 0.000 0.192 240 E C 2.212 178.542 176.600 -0.449 0.000 0.984 240 E CA 0.918 57.260 56.400 -0.098 0.000 0.806 240 E CB -0.125 29.597 29.700 0.037 0.000 0.750 240 E HN 0.309 nan 8.360 nan 0.000 0.458 241 C N 0.423 119.356 119.300 -0.612 0.000 2.413 241 C HA -0.147 4.314 4.460 0.001 0.000 0.277 241 C C 2.889 177.601 174.990 -0.463 0.000 1.228 241 C CA 1.565 60.025 59.018 -0.929 0.000 1.731 241 C CB -1.162 26.322 27.740 -0.428 0.000 2.042 241 C HN 0.587 nan 8.230 nan 0.000 0.468 242 A N 0.015 122.709 122.820 -0.210 0.000 1.917 242 A HA -0.163 4.157 4.320 0.001 0.000 0.219 242 A C 2.109 179.587 177.584 -0.176 0.000 1.182 242 A CA 2.077 54.062 52.037 -0.087 0.000 0.633 242 A CB -0.919 18.140 19.000 0.098 0.000 0.819 242 A HN 0.672 nan 8.150 nan 0.000 0.448 243 L N -0.328 120.695 121.223 -0.332 0.000 2.046 243 L HA -0.127 4.213 4.340 0.001 0.000 0.208 243 L C 2.180 178.778 176.870 -0.454 0.000 1.077 243 L CA 2.260 56.755 54.840 -0.574 0.000 0.747 243 L CB -0.659 40.962 42.059 -0.729 0.000 0.896 243 L HN 0.343 nan 8.230 nan 0.000 0.432 244 E N -0.183 119.775 120.200 -0.403 0.000 2.110 244 E HA -0.185 4.165 4.350 0.001 0.000 0.193 244 E C 2.337 178.770 176.600 -0.278 0.000 0.988 244 E CA 1.515 57.715 56.400 -0.333 0.000 0.804 244 E CB -0.294 29.227 29.700 -0.298 0.000 0.745 244 E HN 0.584 nan 8.360 nan 0.000 0.458 245 I N 0.639 121.059 120.570 -0.249 0.000 2.179 245 I HA -0.268 3.902 4.170 0.001 0.000 0.242 245 I C 2.385 178.396 176.117 -0.177 0.000 1.088 245 I CA 0.941 62.137 61.300 -0.173 0.000 1.357 245 I CB -0.227 37.697 38.000 -0.127 0.000 1.051 245 I HN 0.032 nan 8.210 nan 0.000 0.409 246 I N 0.433 120.880 120.570 -0.205 0.000 2.226 246 I HA -0.308 3.862 4.170 0.001 0.000 0.245 246 I C 2.540 178.489 176.117 -0.280 0.000 1.100 246 I CA 1.436 62.628 61.300 -0.180 0.000 1.374 246 I CB -0.394 37.520 38.000 -0.144 0.000 1.057 246 I HN 0.151 nan 8.210 nan 0.000 0.413 247 K N 0.666 120.738 120.400 -0.546 0.000 2.009 247 K HA -0.178 4.143 4.320 0.001 0.000 0.210 247 K C 2.187 178.608 176.600 -0.297 0.000 1.049 247 K CA 1.751 57.575 56.287 -0.772 0.000 0.929 247 K CB -0.657 31.360 32.500 -0.806 0.000 0.714 247 K HN 0.470 nan 8.250 nan 0.000 0.440 248 G N 0.559 109.226 108.800 -0.221 0.000 2.418 248 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 248 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 248 G C 1.565 176.418 174.900 -0.078 0.000 1.158 248 G CA 1.093 46.113 45.100 -0.133 0.000 0.771 248 G HN 0.442 nan 8.290 nan 0.000 0.545 249 G N 1.068 109.824 108.800 -0.074 0.000 2.421 249 G HA2 0.056 4.017 3.960 0.001 0.000 0.216 249 G HA3 0.056 4.017 3.960 0.001 0.000 0.216 249 G C 2.070 176.979 174.900 0.016 0.000 1.171 249 G CA 1.522 46.605 45.100 -0.028 0.000 0.775 249 G HN 0.636 nan 8.290 nan 0.000 0.543 250 A N 0.503 123.351 122.820 0.047 0.000 1.902 250 A HA 0.122 4.442 4.320 0.001 0.000 0.217 250 A C 2.271 179.924 177.584 0.115 0.000 1.181 250 A CA 1.082 53.197 52.037 0.131 0.000 0.623 250 A CB -0.357 18.836 19.000 0.322 0.000 0.818 250 A HN 0.350 nan 8.150 nan 0.000 0.443 251 L N -1.635 119.645 121.223 0.095 0.000 2.599 251 L HA 0.069 4.409 4.340 0.001 0.000 0.230 251 L C 0.544 177.434 176.870 0.033 0.000 1.141 251 L CA 0.105 54.988 54.840 0.071 0.000 0.877 251 L CB -0.206 41.890 42.059 0.062 0.000 1.009 251 L HN 0.408 nan 8.230 nan 0.000 0.447 252 R N -0.086 120.429 120.500 0.025 0.000 3.641 252 R HA -0.193 4.147 4.340 0.001 0.000 0.286 252 R C -0.050 176.253 176.300 0.005 0.000 1.153 252 R CA 0.339 56.450 56.100 0.019 0.000 0.775 252 R CB -2.030 28.288 30.300 0.030 0.000 1.215 252 R HN 0.511 nan 8.270 nan 0.000 0.474 253 Q N 0.527 120.315 119.800 -0.019 0.000 2.373 253 Q HA 0.030 4.370 4.340 0.001 0.000 0.255 253 Q C 1.041 177.014 176.000 -0.045 0.000 0.980 253 Q CA -0.023 55.754 55.803 -0.043 0.000 0.882 253 Q CB 0.686 29.375 28.738 -0.082 0.000 1.249 253 Q HN 0.252 nan 8.270 nan 0.000 0.438 254 E N 1.377 121.552 120.200 -0.042 0.000 2.047 254 E HA -0.117 4.234 4.350 0.001 0.000 0.191 254 E C -0.250 176.312 176.600 -0.063 0.000 0.987 254 E CA 1.046 57.430 56.400 -0.028 0.000 0.799 254 E CB 0.334 30.032 29.700 -0.003 0.000 0.752 254 E HN 0.521 nan 8.360 nan 0.000 0.449 255 E N 0.230 120.343 120.200 -0.146 0.000 2.293 255 E HA 0.410 4.761 4.350 0.001 0.000 0.270 255 E C -1.393 174.912 176.600 -0.492 0.000 0.879 255 E CA -0.483 55.760 56.400 -0.262 0.000 0.756 255 E CB 3.130 32.707 29.700 -0.205 0.000 1.208 255 E HN -0.169 nan 8.360 nan 0.000 0.428 256 V N 2.875 122.533 119.914 -0.426 0.000 2.495 256 V HA 0.373 4.493 4.120 0.001 0.000 0.298 256 V C -1.282 174.638 176.094 -0.290 0.000 1.031 256 V CA -0.680 61.392 62.300 -0.379 0.000 0.871 256 V CB 0.911 32.634 31.823 -0.166 0.000 0.988 256 V HN 0.570 nan 8.190 nan 0.000 0.432 257 Y N 4.181 124.505 120.300 0.041 0.000 2.328 257 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 257 Y C -0.780 175.188 175.900 0.114 0.000 0.960 257 Y CA -0.807 57.326 58.100 0.055 0.000 1.134 257 Y CB 1.761 40.232 38.460 0.019 0.000 1.166 257 Y HN 0.631 nan 8.280 nan 0.000 0.464 258 Y N 2.990 123.368 120.300 0.130 0.000 2.329 258 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 258 Y C -1.337 174.597 175.900 0.057 0.000 0.992 258 Y CA -0.763 57.374 58.100 0.062 0.000 1.151 258 Y CB 1.527 40.000 38.460 0.022 0.000 1.150 258 Y HN 0.795 nan 8.280 nan 0.000 0.450 259 D N 1.239 121.368 120.400 -0.453 0.000 2.609 259 D HA 0.237 4.877 4.640 0.001 0.000 0.239 259 D C 0.212 176.260 176.300 -0.420 0.000 1.229 259 D CA -0.078 53.735 54.000 -0.312 0.000 0.808 259 D CB 1.826 42.563 40.800 -0.105 0.000 1.448 259 D HN 0.364 nan 8.370 nan 0.000 0.433 260 S N 0.353 115.905 115.700 -0.247 0.000 2.447 260 S HA -0.004 4.467 4.470 0.001 0.000 0.233 260 S C 0.963 175.496 174.600 -0.111 0.000 1.006 260 S CA 0.255 58.349 58.200 -0.176 0.000 0.957 260 S CB -0.089 63.061 63.200 -0.083 0.000 0.773 260 S HN 0.285 nan 8.310 nan 0.000 0.507 261 S N -0.164 115.493 115.700 -0.072 0.000 2.451 261 S HA 0.549 5.019 4.470 0.001 0.000 0.301 261 S C 0.510 175.077 174.600 -0.056 0.000 1.116 261 S CA -0.852 57.345 58.200 -0.006 0.000 1.093 261 S CB 1.133 64.388 63.200 0.092 0.000 1.017 261 S HN 0.366 nan 8.310 nan 0.000 0.482 262 L N 4.042 125.186 121.223 -0.132 0.000 2.217 262 L HA 0.083 4.424 4.340 0.001 0.000 0.211 262 L C 1.253 177.968 176.870 -0.259 0.000 1.107 262 L CA 1.036 55.727 54.840 -0.249 0.000 0.783 262 L CB -0.124 41.703 42.059 -0.386 0.000 0.919 262 L HN 0.809 nan 8.230 nan 0.000 0.442 263 W N -0.805 120.478 121.300 -0.029 0.000 2.425 263 W HA -0.135 4.526 4.660 0.000 0.000 0.277 263 W C 2.484 178.980 176.519 -0.038 0.000 1.231 263 W CA 0.957 58.286 57.345 -0.027 0.000 1.248 263 W CB -0.691 28.756 29.460 -0.021 0.000 1.117 263 W HN -0.009 nan 8.180 nan 0.000 0.568 264 T N -0.193 114.447 114.554 0.143 0.000 2.708 264 T HA -0.260 4.091 4.350 0.001 0.000 0.266 264 T C 1.920 176.609 174.700 -0.019 0.000 1.037 264 T CA 2.491 64.626 62.100 0.059 0.000 1.146 264 T CB -0.949 67.939 68.868 0.033 0.000 0.865 264 T HN 0.311 nan 8.240 nan 0.000 0.435 265 T N 1.244 115.769 114.554 -0.048 0.000 2.759 265 T HA -0.067 4.283 4.350 0.001 0.000 0.269 265 T C 1.960 176.575 174.700 -0.143 0.000 1.042 265 T CA 1.034 63.069 62.100 -0.109 0.000 1.140 265 T CB -0.675 68.204 68.868 0.018 0.000 0.864 265 T HN 0.189 nan 8.240 nan 0.000 0.455 266 L N 0.421 121.611 121.223 -0.054 0.000 2.046 266 L HA 0.210 4.550 4.340 0.001 0.000 0.208 266 L C 2.327 179.184 176.870 -0.023 0.000 1.077 266 L CA 1.532 56.363 54.840 -0.015 0.000 0.747 266 L CB -0.477 41.623 42.059 0.069 0.000 0.896 266 L HN 0.293 nan 8.230 nan 0.000 0.432 267 L N -0.900 120.317 121.223 -0.010 0.000 2.395 267 L HA -0.047 4.293 4.340 0.001 0.000 0.218 267 L C 2.211 179.030 176.870 -0.086 0.000 1.130 267 L CA 0.655 55.484 54.840 -0.020 0.000 0.826 267 L CB -0.273 41.796 42.059 0.017 0.000 0.941 267 L HN 0.450 nan 8.230 nan 0.000 0.451 268 I N -1.921 118.537 120.570 -0.186 0.000 2.852 268 I HA 0.005 4.175 4.170 0.001 0.000 0.264 268 I C 1.376 177.305 176.117 -0.314 0.000 1.179 268 I CA 0.272 61.408 61.300 -0.274 0.000 1.480 268 I CB -0.065 37.706 38.000 -0.381 0.000 1.111 268 I HN -0.057 nan 8.210 nan 0.000 0.441 269 R N 2.455 122.766 120.500 -0.315 0.000 2.638 269 R HA -0.009 4.331 4.340 0.001 0.000 0.268 269 R C -0.231 176.033 176.300 -0.060 0.000 1.006 269 R CA 0.614 56.627 56.100 -0.144 0.000 1.088 269 R CB -0.243 30.028 30.300 -0.049 0.000 0.950 269 R HN 0.462 nan 8.270 nan 0.000 0.419 270 N N 3.266 121.959 118.700 -0.011 0.000 2.790 270 N HA 0.167 4.908 4.740 0.001 0.000 0.256 270 N C -1.840 173.682 175.510 0.021 0.000 1.409 270 N CA -1.365 51.686 53.050 0.001 0.000 0.799 270 N CB 0.944 39.430 38.487 -0.002 0.000 1.170 270 N HN 0.345 nan 8.380 nan 0.000 0.507 271 P HA -0.078 nan 4.420 nan 0.000 0.218 271 P C 1.042 178.359 177.300 0.027 0.000 1.149 271 P CA 0.959 64.072 63.100 0.022 0.000 0.817 271 P CB 0.433 32.142 31.700 0.015 0.000 0.785 272 S N 0.113 115.828 115.700 0.025 0.000 2.368 272 S HA -0.161 4.309 4.470 0.001 0.000 0.225 272 S C 2.152 176.775 174.600 0.039 0.000 1.030 272 S CA 1.311 59.529 58.200 0.030 0.000 0.999 272 S CB -0.660 62.553 63.200 0.023 0.000 0.844 272 S HN 0.217 nan 8.310 nan 0.000 0.459 273 R N 1.289 121.809 120.500 0.033 0.000 2.073 273 R HA -0.092 4.248 4.340 0.001 0.000 0.234 273 R C 1.865 178.198 176.300 0.055 0.000 1.134 273 R CA 1.300 57.422 56.100 0.036 0.000 0.952 273 R CB -0.104 30.212 30.300 0.027 0.000 0.850 273 R HN 0.048 nan 8.270 nan 0.000 0.433 274 K N 0.766 121.200 120.400 0.058 0.000 2.103 274 K HA -0.115 4.205 4.320 0.001 0.000 0.207 274 K C 2.044 178.714 176.600 0.117 0.000 1.048 274 K CA 1.366 57.699 56.287 0.077 0.000 0.930 274 K CB -0.417 32.115 32.500 0.053 0.000 0.716 274 K HN 0.344 nan 8.250 nan 0.000 0.444 275 I N 0.366 120.996 120.570 0.100 0.000 2.142 275 I HA -0.284 3.886 4.170 0.001 0.000 0.240 275 I C 2.121 178.347 176.117 0.182 0.000 1.078 275 I CA 0.681 62.068 61.300 0.145 0.000 1.343 275 I CB -0.246 37.810 38.000 0.094 0.000 1.046 275 I HN 0.007 nan 8.210 nan 0.000 0.405 276 L N 0.779 122.073 121.223 0.118 0.000 2.042 276 L HA -0.246 4.094 4.340 0.001 0.000 0.210 276 L C 2.424 179.368 176.870 0.123 0.000 1.076 276 L CA 1.905 56.805 54.840 0.100 0.000 0.749 276 L CB -0.875 41.217 42.059 0.055 0.000 0.893 276 L HN 0.262 nan 8.230 nan 0.000 0.432 277 E N -1.881 118.394 120.200 0.125 0.000 2.072 277 E HA -0.266 4.084 4.350 0.001 0.000 0.191 277 E C 2.074 178.791 176.600 0.195 0.000 0.985 277 E CA 1.275 57.758 56.400 0.139 0.000 0.801 277 E CB -0.284 29.480 29.700 0.108 0.000 0.750 277 E HN 0.435 nan 8.360 nan 0.000 0.452 278 F N 1.363 121.354 119.950 0.069 0.000 2.134 278 F HA -0.144 4.383 4.527 0.001 0.000 0.299 278 F C 1.840 177.677 175.800 0.061 0.000 1.097 278 F CA 1.187 59.222 58.000 0.057 0.000 1.264 278 F CB -0.122 38.901 39.000 0.039 0.000 1.001 278 F HN -0.090 nan 8.300 nan 0.000 0.479 279 L N -1.076 120.149 121.223 0.004 0.000 2.083 279 L HA -0.247 4.093 4.340 0.001 0.000 0.209 279 L C 2.331 179.152 176.870 -0.082 0.000 1.083 279 L CA 1.513 56.298 54.840 -0.091 0.000 0.752 279 L CB -0.937 41.157 42.059 0.057 0.000 0.899 279 L HN 0.223 nan 8.230 nan 0.000 0.433 280 Y N -0.534 119.707 120.300 -0.099 0.000 2.200 280 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 280 Y C 1.314 177.143 175.900 -0.118 0.000 1.137 280 Y CA 0.994 59.044 58.100 -0.083 0.000 1.163 280 Y CB 0.365 38.800 38.460 -0.041 0.000 0.988 280 Y HN 0.113 nan 8.280 nan 0.000 0.518 281 S N 0.000 115.649 115.700 -0.085 0.000 2.498 281 S HA 0.000 4.470 4.470 0.001 0.000 0.327 281 S CA 0.000 58.086 58.200 -0.189 0.000 1.107 281 S CB 0.000 63.083 63.200 -0.194 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517