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 1cp7_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 MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEXX 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 0.000 177.081 177.584 -0.839 0.000 1.274 1 A CA 0.000 51.291 52.037 -1.243 0.000 0.836 1 A CB 0.000 18.521 19.000 -0.798 0.000 0.831 2 P HA 0.424 nan 4.420 nan 0.000 0.276 2 P C -1.214 175.855 177.300 -0.384 0.000 1.244 2 P CA -0.135 62.644 63.100 -0.534 0.000 0.801 2 P CB 0.777 32.184 31.700 -0.489 0.000 1.006 3 D N 1.443 121.703 120.400 -0.233 0.000 2.343 3 D HA 0.098 4.737 4.640 -0.002 0.000 0.255 3 D C -0.125 176.086 176.300 -0.148 0.000 1.187 3 D CA -0.292 53.614 54.000 -0.156 0.000 0.875 3 D CB 0.241 40.978 40.800 -0.105 0.000 1.136 3 D HN 0.070 nan 8.370 nan 0.000 0.469 4 I N 5.796 126.284 120.570 -0.137 0.000 2.471 4 I HA 0.156 4.325 4.170 -0.002 0.000 0.286 4 I C -1.938 174.136 176.117 -0.072 0.000 1.079 4 I CA -2.319 58.917 61.300 -0.105 0.000 1.398 4 I CB 0.542 38.481 38.000 -0.102 0.000 1.403 4 I HN 0.212 nan 8.210 nan 0.000 0.530 5 P HA 0.072 nan 4.420 nan 0.000 0.276 5 P C 0.833 178.105 177.300 -0.045 0.000 1.264 5 P CA -0.349 62.720 63.100 -0.051 0.000 0.769 5 P CB 0.757 32.427 31.700 -0.051 0.000 0.840 6 L N 5.183 126.384 121.223 -0.037 0.000 2.043 6 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 6 L C 2.078 178.924 176.870 -0.040 0.000 1.075 6 L CA 2.418 57.241 54.840 -0.029 0.000 0.752 6 L CB -1.259 40.790 42.059 -0.017 0.000 0.891 6 L HN 0.385 nan 8.230 nan 0.000 0.432 7 A N -0.662 122.130 122.820 -0.047 0.000 1.978 7 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 7 A C 2.039 179.565 177.584 -0.097 0.000 1.170 7 A CA 1.900 53.901 52.037 -0.059 0.000 0.636 7 A CB -0.770 18.199 19.000 -0.052 0.000 0.810 7 A HN 0.617 nan 8.150 nan 0.000 0.448 8 N N -0.125 118.510 118.700 -0.108 0.000 2.216 8 N HA -0.072 4.667 4.740 -0.002 0.000 0.183 8 N C 1.578 176.921 175.510 -0.279 0.000 1.017 8 N CA 1.394 54.329 53.050 -0.191 0.000 0.861 8 N CB -0.465 37.950 38.487 -0.120 0.000 0.986 8 N HN 0.254 nan 8.380 nan 0.000 0.428 9 V N 1.503 121.357 119.914 -0.101 0.000 2.307 9 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 9 V C 2.060 178.138 176.094 -0.027 0.000 1.045 9 V CA 1.429 63.732 62.300 0.006 0.000 1.024 9 V CB -0.345 31.495 31.823 0.029 0.000 0.651 9 V HN 0.306 nan 8.190 nan 0.000 0.449 10 K N 0.330 120.697 120.400 -0.054 0.000 2.147 10 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 10 K C 2.275 178.830 176.600 -0.076 0.000 1.049 10 K CA 1.376 57.637 56.287 -0.043 0.000 0.936 10 K CB -0.378 32.100 32.500 -0.037 0.000 0.722 10 K HN 0.483 nan 8.250 nan 0.000 0.446 11 A N 1.505 124.233 122.820 -0.153 0.000 1.933 11 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 11 A C 1.768 179.267 177.584 -0.141 0.000 1.175 11 A CA 1.296 53.232 52.037 -0.168 0.000 0.628 11 A CB -0.588 18.281 19.000 -0.219 0.000 0.814 11 A HN 0.264 nan 8.150 nan 0.000 0.444 12 H N 0.010 119.089 119.070 0.015 0.000 2.357 12 H HA -0.013 4.543 4.556 -0.001 0.000 0.301 12 H C 2.070 177.350 175.328 -0.079 0.000 1.082 12 H CA 1.489 57.550 56.048 0.021 0.000 1.342 12 H CB -0.522 29.305 29.762 0.110 0.000 1.389 12 H HN 0.435 nan 8.280 nan 0.000 0.511 13 L N 0.163 121.426 121.223 0.066 0.000 2.083 13 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 13 L C 2.508 179.353 176.870 -0.042 0.000 1.083 13 L CA 1.423 56.271 54.840 0.014 0.000 0.752 13 L CB -0.691 41.381 42.059 0.022 0.000 0.899 13 L HN 0.210 nan 8.230 nan 0.000 0.433 14 T N -1.161 113.358 114.554 -0.058 0.000 2.746 14 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 14 T C 1.967 176.592 174.700 -0.125 0.000 1.039 14 T CA 1.040 63.096 62.100 -0.075 0.000 1.142 14 T CB -0.101 68.727 68.868 -0.067 0.000 0.866 14 T HN 0.281 nan 8.240 nan 0.000 0.444 15 Q N 0.701 120.377 119.800 -0.206 0.000 2.084 15 Q HA 0.053 4.392 4.340 -0.002 0.000 0.202 15 Q C 2.500 178.293 176.000 -0.345 0.000 0.978 15 Q CA 1.080 56.662 55.803 -0.367 0.000 0.844 15 Q CB -0.621 27.645 28.738 -0.786 0.000 0.898 15 Q HN 0.504 nan 8.270 nan 0.000 0.426 16 L N 0.159 121.216 121.223 -0.278 0.000 2.083 16 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 16 L C 2.622 179.436 176.870 -0.093 0.000 1.083 16 L CA 1.089 55.829 54.840 -0.168 0.000 0.752 16 L CB -0.523 41.490 42.059 -0.077 0.000 0.899 16 L HN 0.176 nan 8.230 nan 0.000 0.433 17 S N -0.663 114.992 115.700 -0.075 0.000 2.356 17 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 17 S C 2.005 176.575 174.600 -0.049 0.000 1.032 17 S CA 2.091 60.265 58.200 -0.042 0.000 1.005 17 S CB -0.178 63.002 63.200 -0.034 0.000 0.867 17 S HN 0.423 nan 8.310 nan 0.000 0.449 18 T N 2.287 116.797 114.554 -0.074 0.000 2.777 18 T HA 0.056 4.404 4.350 -0.002 0.000 0.266 18 T C 1.723 176.384 174.700 -0.065 0.000 1.040 18 T CA 1.423 63.483 62.100 -0.066 0.000 1.141 18 T CB -0.357 68.462 68.868 -0.083 0.000 0.868 18 T HN 0.390 nan 8.240 nan 0.000 0.444 19 I N 1.301 121.817 120.570 -0.090 0.000 2.208 19 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 19 I C 2.873 178.968 176.117 -0.037 0.000 1.097 19 I CA 1.176 62.433 61.300 -0.072 0.000 1.363 19 I CB -0.424 37.515 38.000 -0.100 0.000 1.051 19 I HN 0.202 nan 8.210 nan 0.000 0.413 20 A N 0.614 123.419 122.820 -0.026 0.000 1.877 20 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 20 A C 2.538 180.121 177.584 -0.002 0.000 1.186 20 A CA 1.769 53.806 52.037 -0.000 0.000 0.620 20 A CB -0.876 18.131 19.000 0.012 0.000 0.822 20 A HN 0.427 nan 8.150 nan 0.000 0.443 21 A N 0.177 122.991 122.820 -0.011 0.000 1.972 21 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 21 A C 1.788 179.367 177.584 -0.009 0.000 1.169 21 A CA 1.680 53.712 52.037 -0.008 0.000 0.635 21 A CB -0.822 18.170 19.000 -0.013 0.000 0.810 21 A HN 0.737 nan 8.150 nan 0.000 0.446 22 N N -0.746 117.945 118.700 -0.015 0.000 2.467 22 N HA -0.020 4.719 4.740 -0.002 0.000 0.184 22 N C -0.285 175.220 175.510 -0.008 0.000 1.106 22 N CA 0.449 53.490 53.050 -0.014 0.000 0.892 22 N CB 0.023 38.497 38.487 -0.021 0.000 0.969 22 N HN 0.526 nan 8.380 nan 0.000 0.454 23 N N -0.694 118.003 118.700 -0.004 0.000 2.599 23 N HA 0.223 4.962 4.740 -0.002 0.000 0.309 23 N C 0.147 175.663 175.510 0.010 0.000 1.743 23 N CA -0.067 52.985 53.050 0.003 0.000 0.918 23 N CB 1.481 39.972 38.487 0.006 0.000 1.339 23 N HN 0.073 nan 8.380 nan 0.000 0.493 24 G N -0.224 108.581 108.800 0.007 0.000 2.176 24 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.253 24 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.253 24 G C 0.909 175.817 174.900 0.014 0.000 0.979 24 G CA 0.008 45.115 45.100 0.011 0.000 0.641 24 G HN 0.912 nan 8.290 nan 0.000 0.530 25 G N -1.124 107.685 108.800 0.014 0.000 2.176 25 G HA2 0.081 4.040 3.960 -0.002 0.000 0.232 25 G HA3 0.081 4.040 3.960 -0.002 0.000 0.232 25 G C -0.013 174.903 174.900 0.026 0.000 0.986 25 G CA 0.981 46.091 45.100 0.017 0.000 0.643 25 G HN 2.350 nan 8.290 nan 0.000 0.522 26 N N -2.036 116.684 118.700 0.034 0.000 2.853 26 N HA 0.717 5.456 4.740 -0.002 0.000 0.258 26 N C -0.190 175.363 175.510 0.072 0.000 1.444 26 N CA -1.280 51.800 53.050 0.051 0.000 0.837 26 N CB 0.613 39.129 38.487 0.048 0.000 1.489 26 N HN 0.070 nan 8.380 nan 0.000 0.529 27 R N -0.408 120.158 120.500 0.110 0.000 2.834 27 R HA 0.579 4.918 4.340 -0.002 0.000 0.362 27 R C -0.769 175.682 176.300 0.251 0.000 1.147 27 R CA -0.585 55.618 56.100 0.172 0.000 1.125 27 R CB 0.903 31.305 30.300 0.170 0.000 1.361 27 R HN 0.639 nan 8.270 nan 0.000 0.598 28 A N 0.488 123.412 122.820 0.173 0.000 2.302 28 A HA 0.194 4.513 4.320 -0.002 0.000 0.285 28 A C -0.328 177.337 177.584 0.135 0.000 1.105 28 A CA -0.441 51.683 52.037 0.145 0.000 0.816 28 A CB 0.205 19.253 19.000 0.081 0.000 1.067 28 A HN 0.557 nan 8.150 nan 0.000 0.489 29 H N 0.038 119.082 119.070 -0.045 0.000 3.140 29 H HA 0.277 4.832 4.556 -0.002 0.000 0.316 29 H C 1.472 176.787 175.328 -0.022 0.000 0.986 29 H CA 1.815 57.790 56.048 -0.121 0.000 1.397 29 H CB 0.242 29.933 29.762 -0.119 0.000 1.377 29 H HN 1.559 nan 8.280 nan 0.000 0.585 30 G N 3.394 111.814 108.800 -0.633 0.000 2.184 30 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.264 30 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.264 30 G C 0.355 175.175 174.900 -0.133 0.000 0.975 30 G CA 0.483 45.322 45.100 -0.436 0.000 0.642 30 G HN 0.767 nan 8.290 nan 0.000 0.536 31 R N 0.161 120.644 120.500 -0.028 0.000 2.720 31 R HA 0.580 4.919 4.340 -0.002 0.000 0.272 31 R C -0.959 175.382 176.300 0.067 0.000 0.991 31 R CA -1.476 54.638 56.100 0.024 0.000 1.010 31 R CB 1.196 31.521 30.300 0.041 0.000 1.141 31 R HN 0.029 nan 8.270 nan 0.000 0.494 32 P HA -0.117 nan 4.420 nan 0.000 0.219 32 P C 0.855 178.179 177.300 0.039 0.000 1.146 32 P CA 1.266 64.389 63.100 0.039 0.000 0.808 32 P CB 0.180 31.889 31.700 0.016 0.000 0.779 33 G N -1.131 107.702 108.800 0.056 0.000 2.448 33 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 33 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 33 G C 1.546 176.489 174.900 0.071 0.000 1.127 33 G CA 0.323 45.453 45.100 0.049 0.000 0.766 33 G HN 0.228 nan 8.290 nan 0.000 0.552 34 Y N 1.359 121.686 120.300 0.045 0.000 2.184 34 Y HA 0.029 4.578 4.550 -0.002 0.000 0.290 34 Y C 2.682 178.614 175.900 0.054 0.000 1.129 34 Y CA 1.865 60.014 58.100 0.081 0.000 1.144 34 Y CB -0.106 38.430 38.460 0.127 0.000 0.995 34 Y HN 0.125 nan 8.280 nan 0.000 0.513 35 K N 0.935 121.287 120.400 -0.079 0.000 2.097 35 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 35 K C 2.077 178.524 176.600 -0.255 0.000 1.049 35 K CA 1.474 57.620 56.287 -0.235 0.000 0.933 35 K CB -0.818 31.619 32.500 -0.104 0.000 0.717 35 K HN 0.370 nan 8.250 nan 0.000 0.442 36 A N -0.249 122.480 122.820 -0.152 0.000 1.969 36 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 36 A C 2.213 179.717 177.584 -0.133 0.000 1.169 36 A CA 1.973 53.939 52.037 -0.118 0.000 0.635 36 A CB -0.648 18.311 19.000 -0.068 0.000 0.810 36 A HN 0.355 nan 8.150 nan 0.000 0.445 37 S N -0.384 115.204 115.700 -0.185 0.000 2.355 37 S HA -0.123 4.346 4.470 -0.002 0.000 0.222 37 S C 1.889 176.350 174.600 -0.232 0.000 1.031 37 S CA 1.362 59.460 58.200 -0.171 0.000 0.993 37 S CB -0.483 62.613 63.200 -0.173 0.000 0.859 37 S HN 0.341 nan 8.310 nan 0.000 0.453 38 V N 2.655 122.329 119.914 -0.400 0.000 2.332 38 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 38 V C 2.053 177.974 176.094 -0.288 0.000 1.055 38 V CA 1.892 63.971 62.300 -0.369 0.000 1.038 38 V CB -0.735 30.829 31.823 -0.432 0.000 0.651 38 V HN 0.382 nan 8.190 nan 0.000 0.450 39 D N -1.240 119.017 120.400 -0.239 0.000 2.144 39 D HA -0.193 4.446 4.640 -0.002 0.000 0.199 39 D C 1.898 178.107 176.300 -0.152 0.000 0.984 39 D CA 1.471 55.362 54.000 -0.181 0.000 0.834 39 D CB -0.293 40.424 40.800 -0.138 0.000 0.955 39 D HN 0.599 nan 8.370 nan 0.000 0.465 40 Y N 1.567 121.735 120.300 -0.220 0.000 2.145 40 Y HA -0.205 4.343 4.550 -0.002 0.000 0.286 40 Y C 2.180 177.915 175.900 -0.275 0.000 1.145 40 Y CA 1.148 59.127 58.100 -0.202 0.000 1.148 40 Y CB -0.419 37.937 38.460 -0.173 0.000 0.981 40 Y HN -0.204 nan 8.280 nan 0.000 0.507 41 V N 1.055 120.697 119.914 -0.454 0.000 2.343 41 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 41 V C 2.437 178.131 176.094 -0.667 0.000 1.051 41 V CA 2.305 64.166 62.300 -0.732 0.000 1.036 41 V CB -0.724 30.570 31.823 -0.882 0.000 0.654 41 V HN 0.357 nan 8.190 nan 0.000 0.451 42 K N 0.343 120.460 120.400 -0.470 0.000 2.057 42 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 42 K C 2.183 178.618 176.600 -0.275 0.000 1.049 42 K CA 1.484 57.572 56.287 -0.333 0.000 0.931 42 K CB -0.310 32.057 32.500 -0.221 0.000 0.714 42 K HN 0.425 nan 8.250 nan 0.000 0.440 43 A N 1.501 124.150 122.820 -0.285 0.000 1.933 43 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 43 A C 1.862 179.301 177.584 -0.243 0.000 1.175 43 A CA 1.346 53.251 52.037 -0.220 0.000 0.628 43 A CB -0.279 18.604 19.000 -0.195 0.000 0.814 43 A HN 0.174 nan 8.150 nan 0.000 0.444 44 K N -0.085 120.083 120.400 -0.386 0.000 2.057 44 K HA -0.001 4.318 4.320 -0.002 0.000 0.206 44 K C 1.889 178.360 176.600 -0.214 0.000 1.050 44 K CA 1.084 57.172 56.287 -0.332 0.000 0.935 44 K CB -0.697 31.507 32.500 -0.494 0.000 0.715 44 K HN 0.556 nan 8.250 nan 0.000 0.439 45 L N 1.149 122.211 121.223 -0.268 0.000 2.056 45 L HA -0.193 4.145 4.340 -0.002 0.000 0.207 45 L C 1.984 178.909 176.870 0.092 0.000 1.078 45 L CA 1.178 55.936 54.840 -0.137 0.000 0.749 45 L CB -0.470 41.406 42.059 -0.305 0.000 0.901 45 L HN 0.085 nan 8.230 nan 0.000 0.433 46 D N 0.367 120.774 120.400 0.012 0.000 2.117 46 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 46 D C 2.222 178.561 176.300 0.065 0.000 0.987 46 D CA 1.566 55.600 54.000 0.057 0.000 0.829 46 D CB -0.038 40.764 40.800 0.002 0.000 0.961 46 D HN 0.318 nan 8.370 nan 0.000 0.460 47 A N 0.660 123.495 122.820 0.025 0.000 2.015 47 A HA 0.045 4.364 4.320 -0.002 0.000 0.219 47 A C 2.136 179.767 177.584 0.079 0.000 1.163 47 A CA 1.666 53.721 52.037 0.031 0.000 0.646 47 A CB -0.307 18.689 19.000 -0.006 0.000 0.806 47 A HN 0.219 nan 8.150 nan 0.000 0.448 48 A N -2.070 120.834 122.820 0.139 0.000 2.251 48 A HA 0.431 4.750 4.320 -0.002 0.000 0.209 48 A C 1.682 179.446 177.584 0.300 0.000 1.187 48 A CA 1.168 53.334 52.037 0.215 0.000 0.823 48 A CB -0.651 18.503 19.000 0.256 0.000 0.846 48 A HN 1.772 nan 8.150 nan 0.000 0.486 49 G N -2.489 106.457 108.800 0.243 0.000 2.179 49 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.220 49 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.220 49 G C 0.013 174.983 174.900 0.117 0.000 0.990 49 G CA 0.028 45.221 45.100 0.156 0.000 0.646 49 G HN 0.361 nan 8.290 nan 0.000 0.517 50 Y N 1.342 121.812 120.300 0.283 0.000 2.379 50 Y HA 0.475 5.024 4.550 -0.002 0.000 0.337 50 Y C 1.413 177.407 175.900 0.155 0.000 1.238 50 Y CA 0.877 59.147 58.100 0.285 0.000 1.405 50 Y CB 0.824 39.442 38.460 0.263 0.000 1.310 50 Y HN 0.021 nan 8.280 nan 0.000 0.569 51 T N 2.404 117.139 114.554 0.301 0.000 2.728 51 T HA 0.296 4.645 4.350 -0.002 0.000 0.296 51 T C -0.187 174.668 174.700 0.258 0.000 0.940 51 T CA -0.754 61.472 62.100 0.211 0.000 1.013 51 T CB -0.173 68.793 68.868 0.165 0.000 0.912 51 T HN 0.663 nan 8.240 nan 0.000 0.484 52 T N 0.831 115.500 114.554 0.193 0.000 2.895 52 T HA 0.695 5.044 4.350 -0.002 0.000 0.283 52 T C -0.264 174.528 174.700 0.153 0.000 1.014 52 T CA -0.817 61.387 62.100 0.174 0.000 1.037 52 T CB 1.511 70.441 68.868 0.104 0.000 1.006 52 T HN 0.342 nan 8.240 nan 0.000 0.468 53 T N 3.006 117.667 114.554 0.178 0.000 2.848 53 T HA 0.492 4.841 4.350 -0.002 0.000 0.285 53 T C -0.497 174.322 174.700 0.199 0.000 0.995 53 T CA -0.700 61.511 62.100 0.185 0.000 0.970 53 T CB 0.968 69.972 68.868 0.227 0.000 0.976 53 T HN 0.562 nan 8.240 nan 0.000 0.441 54 L N 3.237 124.570 121.223 0.185 0.000 2.264 54 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 54 L C 0.245 177.288 176.870 0.287 0.000 1.044 54 L CA -0.561 54.412 54.840 0.222 0.000 0.807 54 L CB 1.477 43.633 42.059 0.162 0.000 1.192 54 L HN 0.562 nan 8.230 nan 0.000 0.425 55 Q N 3.983 124.001 119.800 0.365 0.000 2.325 55 Q HA 0.309 4.648 4.340 -0.002 0.000 0.262 55 Q C -1.037 175.143 176.000 0.300 0.000 0.968 55 Q CA -0.575 55.459 55.803 0.384 0.000 0.877 55 Q CB 1.464 30.520 28.738 0.530 0.000 1.253 55 Q HN 0.550 nan 8.270 nan 0.000 0.448 56 Q N 3.181 123.063 119.800 0.138 0.000 2.222 56 Q HA 0.528 4.867 4.340 -0.002 0.000 0.252 56 Q C -1.032 174.773 176.000 -0.326 0.000 0.926 56 Q CA -0.474 55.227 55.803 -0.169 0.000 0.899 56 Q CB 1.185 29.847 28.738 -0.128 0.000 1.250 56 Q HN 0.586 nan 8.270 nan 0.000 0.441 57 F N -2.339 117.311 119.950 -0.500 0.000 2.685 57 F HA 0.661 5.187 4.527 -0.002 0.000 0.315 57 F C -0.976 174.639 175.800 -0.309 0.000 1.126 57 F CA -1.022 56.610 58.000 -0.614 0.000 0.950 57 F CB 1.417 39.727 39.000 -1.150 0.000 1.360 57 F HN 0.171 nan 8.300 nan 0.000 0.469 58 T N 1.191 115.759 114.554 0.023 0.000 2.824 58 T HA 0.630 4.979 4.350 -0.002 0.000 0.282 58 T C -1.213 173.588 174.700 0.169 0.000 0.993 58 T CA -0.667 61.447 62.100 0.024 0.000 0.967 58 T CB 1.395 70.266 68.868 0.005 0.000 0.960 58 T HN 0.795 nan 8.240 nan 0.000 0.441 59 S N 1.380 117.197 115.700 0.196 0.000 2.548 59 S HA 0.587 5.056 4.470 -0.002 0.000 0.276 59 S C 0.737 175.438 174.600 0.169 0.000 1.129 59 S CA 0.280 58.570 58.200 0.149 0.000 0.931 59 S CB 0.955 64.192 63.200 0.061 0.000 1.068 59 S HN 1.331 nan 8.310 nan 0.000 0.480 60 G N 2.469 111.322 108.800 0.088 0.000 2.305 60 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.287 60 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.287 60 G C 1.292 176.235 174.900 0.072 0.000 1.036 60 G CA 0.899 46.046 45.100 0.078 0.000 0.887 60 G HN 2.200 nan 8.290 nan 0.000 0.505 61 G N -2.431 106.403 108.800 0.055 0.000 2.168 61 G HA2 0.190 4.149 3.960 -0.002 0.000 0.263 61 G HA3 0.190 4.149 3.960 -0.002 0.000 0.263 61 G C 0.609 175.512 174.900 0.005 0.000 0.977 61 G CA 1.388 46.504 45.100 0.026 0.000 0.659 61 G HN 2.414 nan 8.290 nan 0.000 0.533 62 A N -0.803 122.029 122.820 0.019 0.000 2.413 62 A HA 0.855 5.174 4.320 -0.002 0.000 0.307 62 A C 0.155 177.652 177.584 -0.146 0.000 1.087 62 A CA 0.369 52.352 52.037 -0.091 0.000 0.750 62 A CB 1.227 20.108 19.000 -0.198 0.000 1.296 62 A HN 0.670 nan 8.150 nan 0.000 0.423 63 T N 1.389 115.785 114.554 -0.264 0.000 2.851 63 T HA 0.525 4.874 4.350 -0.002 0.000 0.298 63 T C 0.589 174.898 174.700 -0.652 0.000 0.977 63 T CA 0.676 62.514 62.100 -0.437 0.000 1.126 63 T CB 0.974 69.596 68.868 -0.410 0.000 0.916 63 T HN 1.033 nan 8.240 nan 0.000 0.529 64 G N 1.530 109.743 108.800 -0.979 0.000 2.685 64 G HA2 0.715 4.674 3.960 -0.002 0.000 0.298 64 G HA3 0.715 4.674 3.960 -0.002 0.000 0.298 64 G C -1.958 172.040 174.900 -1.503 0.000 1.277 64 G CA -0.727 43.746 45.100 -1.044 0.000 0.986 64 G HN 0.611 nan 8.290 nan 0.000 0.487 65 Y N -0.627 119.513 120.300 -0.267 0.000 2.504 65 Y HA 0.436 4.985 4.550 -0.001 0.000 0.344 65 Y C -0.132 176.073 175.900 0.508 0.000 1.023 65 Y CA -1.205 56.950 58.100 0.092 0.000 1.020 65 Y CB 2.335 40.913 38.460 0.196 0.000 1.282 65 Y HN 0.333 nan 8.280 nan 0.000 0.454 66 N N 1.788 120.904 118.700 0.694 0.000 2.417 66 N HA 0.528 5.267 4.740 -0.002 0.000 0.300 66 N C -1.772 174.007 175.510 0.449 0.000 1.102 66 N CA -0.706 52.729 53.050 0.642 0.000 0.886 66 N CB 2.470 41.382 38.487 0.708 0.000 1.203 66 N HN 0.573 nan 8.380 nan 0.000 0.496 67 L N 2.535 123.963 121.223 0.342 0.000 2.325 67 L HA 0.567 4.906 4.340 -0.002 0.000 0.281 67 L C -1.331 175.695 176.870 0.262 0.000 1.004 67 L CA -0.438 54.559 54.840 0.261 0.000 0.823 67 L CB 0.667 42.827 42.059 0.169 0.000 1.236 67 L HN 0.340 nan 8.230 nan 0.000 0.415 68 I N 4.805 125.519 120.570 0.239 0.000 2.433 68 I HA 0.703 4.872 4.170 -0.002 0.000 0.292 68 I C -0.064 176.217 176.117 0.274 0.000 1.001 68 I CA -0.710 60.718 61.300 0.214 0.000 1.119 68 I CB 1.405 39.556 38.000 0.252 0.000 1.289 68 I HN 0.767 nan 8.210 nan 0.000 0.438 69 A N 6.619 129.635 122.820 0.327 0.000 2.343 69 A HA 0.662 4.981 4.320 -0.002 0.000 0.308 69 A C -0.650 177.234 177.584 0.499 0.000 1.092 69 A CA -0.724 51.549 52.037 0.392 0.000 0.751 69 A CB 1.053 20.231 19.000 0.297 0.000 1.203 69 A HN 0.730 nan 8.150 nan 0.000 0.452 70 N N 1.880 120.898 118.700 0.530 0.000 2.372 70 N HA 0.209 4.948 4.740 -0.002 0.000 0.291 70 N C -1.248 174.579 175.510 0.528 0.000 1.024 70 N CA -0.211 53.132 53.050 0.489 0.000 0.873 70 N CB 1.791 40.559 38.487 0.469 0.000 1.206 70 N HN 0.859 nan 8.380 nan 0.000 0.486 71 W N 4.829 126.182 121.300 0.087 0.000 2.358 71 W HA 0.284 4.943 4.660 -0.002 0.000 0.307 71 W C -2.500 173.987 176.519 -0.054 0.000 1.203 71 W CA -1.556 55.679 57.345 -0.184 0.000 1.279 71 W CB 0.859 30.210 29.460 -0.183 0.000 1.264 71 W HN 0.327 nan 8.180 nan 0.000 0.474 72 P HA 0.151 nan 4.420 nan 0.000 0.265 72 P C 0.236 177.325 177.300 -0.352 0.000 1.193 72 P CA 1.301 64.214 63.100 -0.313 0.000 0.765 72 P CB 0.665 32.127 31.700 -0.396 0.000 0.823 73 G N 1.033 109.778 108.800 -0.092 0.000 2.549 73 G HA2 0.443 4.402 3.960 -0.002 0.000 0.404 73 G HA3 0.443 4.402 3.960 -0.002 0.000 0.404 73 G C -0.148 174.791 174.900 0.066 0.000 1.292 73 G CA 0.115 45.169 45.100 -0.077 0.000 0.935 73 G HN 1.039 nan 8.290 nan 0.000 0.512 74 G N -0.980 107.817 108.800 -0.004 0.000 2.795 74 G HA2 0.351 4.310 3.960 -0.002 0.000 0.664 74 G HA3 0.351 4.310 3.960 -0.002 0.000 0.664 74 G C -0.316 174.600 174.900 0.026 0.000 1.381 74 G CA 0.896 46.008 45.100 0.019 0.000 0.853 74 G HN 2.028 nan 8.290 nan 0.000 0.545 75 D N 1.131 121.545 120.400 0.024 0.000 2.358 75 D HA 0.330 4.969 4.640 -0.002 0.000 0.258 75 D C 0.011 176.320 176.300 0.015 0.000 1.223 75 D CA -1.476 52.530 54.000 0.010 0.000 0.886 75 D CB 1.173 41.979 40.800 0.010 0.000 1.120 75 D HN 0.130 nan 8.370 nan 0.000 0.482 76 P HA -0.091 nan 4.420 nan 0.000 0.225 76 P C 0.449 177.734 177.300 -0.024 0.000 1.148 76 P CA 0.537 63.590 63.100 -0.078 0.000 0.779 76 P CB 0.494 32.131 31.700 -0.105 0.000 0.780 77 N N 0.085 118.783 118.700 -0.003 0.000 2.398 77 N HA 0.040 4.779 4.740 -0.002 0.000 0.188 77 N C 0.188 175.715 175.510 0.029 0.000 1.122 77 N CA 0.511 53.568 53.050 0.011 0.000 0.866 77 N CB 0.329 38.819 38.487 0.005 0.000 0.970 77 N HN 0.320 nan 8.380 nan 0.000 0.462 78 K N 0.906 121.330 120.400 0.040 0.000 2.664 78 K HA 0.355 4.674 4.320 -0.002 0.000 0.234 78 K C -1.227 175.416 176.600 0.072 0.000 0.980 78 K CA -0.280 56.036 56.287 0.047 0.000 0.996 78 K CB 2.454 34.972 32.500 0.030 0.000 1.190 78 K HN -0.259 nan 8.250 nan 0.000 0.479 79 V N 3.851 123.820 119.914 0.092 0.000 2.398 79 V HA 0.360 4.479 4.120 -0.002 0.000 0.286 79 V C -0.574 175.555 176.094 0.059 0.000 1.026 79 V CA -0.947 61.428 62.300 0.124 0.000 0.868 79 V CB 1.424 33.362 31.823 0.192 0.000 0.982 79 V HN 0.518 nan 8.190 nan 0.000 0.443 80 L N 6.548 127.762 121.223 -0.016 0.000 2.296 80 L HA 0.669 5.008 4.340 -0.002 0.000 0.286 80 L C -0.334 176.446 176.870 -0.150 0.000 1.023 80 L CA 0.203 54.999 54.840 -0.073 0.000 0.812 80 L CB 1.237 43.231 42.059 -0.109 0.000 1.223 80 L HN 0.628 nan 8.230 nan 0.000 0.421 81 M N 4.285 123.818 119.600 -0.112 0.000 2.598 81 M HA 0.805 5.284 4.480 -0.002 0.000 0.317 81 M C -0.717 175.442 176.300 -0.235 0.000 1.179 81 M CA -0.700 54.509 55.300 -0.151 0.000 0.936 81 M CB 2.199 34.843 32.600 0.074 0.000 1.713 81 M HN 0.734 nan 8.290 nan 0.000 0.460 82 A N 1.146 123.794 122.820 -0.287 0.000 2.449 82 A HA 0.983 5.302 4.320 -0.002 0.000 0.302 82 A C -0.688 176.810 177.584 -0.144 0.000 1.048 82 A CA -0.489 51.417 52.037 -0.217 0.000 0.708 82 A CB 1.873 20.898 19.000 0.041 0.000 1.274 82 A HN 0.932 nan 8.150 nan 0.000 0.410 83 G N -0.854 107.883 108.800 -0.106 0.000 2.687 83 G HA2 0.924 4.883 3.960 -0.002 0.000 0.291 83 G HA3 0.924 4.883 3.960 -0.002 0.000 0.291 83 G C -1.020 173.912 174.900 0.054 0.000 1.420 83 G CA 0.074 45.102 45.100 -0.120 0.000 0.796 83 G HN 2.126 nan 8.290 nan 0.000 0.485 84 A N -0.240 122.523 122.820 -0.095 0.000 2.577 84 A HA 0.697 5.016 4.320 -0.002 0.000 0.297 84 A C -0.784 176.965 177.584 0.275 0.000 1.060 84 A CA -0.618 51.513 52.037 0.157 0.000 0.697 84 A CB 0.682 19.711 19.000 0.048 0.000 1.281 84 A HN 1.943 nan 8.150 nan 0.000 0.402 85 H N 0.383 119.710 119.070 0.427 0.000 2.582 85 H HA 0.578 5.133 4.556 -0.002 0.000 0.345 85 H C 0.263 175.841 175.328 0.417 0.000 1.104 85 H CA -0.457 55.874 56.048 0.472 0.000 1.390 85 H CB 0.849 30.873 29.762 0.437 0.000 1.461 85 H HN 0.514 nan 8.280 nan 0.000 0.551 86 L N 1.542 123.103 121.223 0.563 0.000 2.590 86 L HA 0.137 4.476 4.340 -0.002 0.000 0.227 86 L C -0.128 177.105 176.870 0.606 0.000 1.099 86 L CA 0.145 55.294 54.840 0.516 0.000 0.872 86 L CB -0.321 42.061 42.059 0.539 0.000 1.088 86 L HN 0.929 nan 8.230 nan 0.000 0.479 87 D N -0.463 120.337 120.400 0.667 0.000 2.312 87 D HA 0.271 4.910 4.640 -0.002 0.000 0.248 87 D C -0.039 176.511 176.300 0.417 0.000 1.086 87 D CA -0.045 54.256 54.000 0.502 0.000 0.948 87 D CB 1.305 42.214 40.800 0.182 0.000 1.162 87 D HN 0.175 nan 8.370 nan 0.000 0.446 88 S N -0.633 115.237 115.700 0.283 0.000 2.689 88 S HA 0.605 5.074 4.470 -0.002 0.000 0.306 88 S C 0.425 175.079 174.600 0.091 0.000 1.104 88 S CA -0.732 57.588 58.200 0.199 0.000 0.973 88 S CB 1.024 64.313 63.200 0.150 0.000 1.121 88 S HN 0.620 nan 8.310 nan 0.000 0.523 89 V N -0.017 119.886 119.914 -0.020 0.000 3.319 89 V HA 0.418 4.537 4.120 -0.002 0.000 0.303 89 V C 1.319 177.395 176.094 -0.031 0.000 1.094 89 V CA 0.089 62.321 62.300 -0.114 0.000 1.106 89 V CB 0.428 32.055 31.823 -0.326 0.000 1.099 89 V HN 1.243 nan 8.190 nan 0.000 0.476 90 S N -0.554 115.127 115.700 -0.032 0.000 2.603 90 S HA -0.058 4.411 4.470 -0.002 0.000 0.220 90 S C 1.558 176.158 174.600 -0.000 0.000 0.967 90 S CA 0.480 58.680 58.200 0.001 0.000 0.920 90 S CB -0.667 62.536 63.200 0.006 0.000 0.773 90 S HN 1.344 nan 8.310 nan 0.000 0.529 91 S N 0.078 115.769 115.700 -0.014 0.000 2.527 91 S HA 0.521 4.990 4.470 -0.002 0.000 0.222 91 S C 0.925 175.535 174.600 0.016 0.000 0.985 91 S CA 0.157 58.357 58.200 0.000 0.000 0.921 91 S CB -0.083 63.115 63.200 -0.004 0.000 0.772 91 S HN 0.873 nan 8.310 nan 0.000 0.529 92 G N -0.508 108.306 108.800 0.024 0.000 2.490 92 G HA2 0.564 4.523 3.960 -0.002 0.000 0.308 92 G HA3 0.564 4.523 3.960 -0.002 0.000 0.308 92 G C 0.237 175.166 174.900 0.049 0.000 1.286 92 G CA -0.220 44.902 45.100 0.036 0.000 0.825 92 G HN 0.413 nan 8.290 nan 0.000 0.479 93 A N -1.105 121.746 122.820 0.051 0.000 2.119 93 A HA 0.476 4.795 4.320 -0.002 0.000 0.216 93 A C 1.943 179.573 177.584 0.077 0.000 1.152 93 A CA 1.617 53.687 52.037 0.055 0.000 0.708 93 A CB -0.801 18.222 19.000 0.038 0.000 0.805 93 A HN 2.755 nan 8.150 nan 0.000 0.460 94 G N -0.051 108.804 108.800 0.093 0.000 2.333 94 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.296 94 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.296 94 G C 0.511 175.477 174.900 0.110 0.000 1.059 94 G CA 0.353 45.528 45.100 0.125 0.000 1.050 94 G HN 0.246 nan 8.290 nan 0.000 0.508 95 I N 0.272 120.897 120.570 0.091 0.000 2.235 95 I HA -0.059 4.110 4.170 -0.002 0.000 0.241 95 I C 2.416 178.584 176.117 0.085 0.000 1.085 95 I CA 1.843 63.188 61.300 0.074 0.000 1.378 95 I CB -0.947 37.085 38.000 0.053 0.000 1.076 95 I HN 0.422 nan 8.210 nan 0.000 0.415 96 N N 0.681 119.441 118.700 0.100 0.000 2.250 96 N HA -0.149 4.590 4.740 -0.002 0.000 0.181 96 N C 0.322 175.918 175.510 0.143 0.000 1.017 96 N CA 0.976 54.089 53.050 0.105 0.000 0.866 96 N CB 0.047 38.596 38.487 0.103 0.000 0.985 96 N HN 0.141 nan 8.380 nan 0.000 0.429 97 D N -0.359 120.157 120.400 0.192 0.000 2.477 97 D HA 0.244 4.883 4.640 -0.002 0.000 0.239 97 D C -1.184 175.233 176.300 0.194 0.000 1.102 97 D CA -0.329 53.822 54.000 0.251 0.000 0.901 97 D CB -0.315 40.740 40.800 0.426 0.000 1.026 97 D HN 0.105 nan 8.370 nan 0.000 0.515 98 N N 1.899 120.623 118.700 0.040 0.000 2.622 98 N HA 0.231 4.970 4.740 -0.002 0.000 0.304 98 N C 1.300 176.816 175.510 0.010 0.000 1.844 98 N CA -0.145 52.871 53.050 -0.057 0.000 0.886 98 N CB 0.513 38.716 38.487 -0.473 0.000 1.366 98 N HN 0.359 nan 8.380 nan 0.000 0.491 99 G N -0.405 108.435 108.800 0.067 0.000 2.442 99 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.219 99 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.219 99 G C 1.546 176.499 174.900 0.088 0.000 1.141 99 G CA 1.345 46.494 45.100 0.083 0.000 0.763 99 G HN 0.494 nan 8.290 nan 0.000 0.554 100 S N 0.739 116.488 115.700 0.080 0.000 2.353 100 S HA -0.007 4.462 4.470 -0.002 0.000 0.222 100 S C 2.497 177.146 174.600 0.082 0.000 1.035 100 S CA 1.730 59.975 58.200 0.076 0.000 1.025 100 S CB -1.049 62.192 63.200 0.069 0.000 0.902 100 S HN 0.448 nan 8.310 nan 0.000 0.440 101 G N 0.935 109.798 108.800 0.105 0.000 2.402 101 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.216 101 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.216 101 G C 1.623 176.593 174.900 0.118 0.000 1.162 101 G CA 0.890 46.070 45.100 0.134 0.000 0.777 101 G HN 0.571 nan 8.290 nan 0.000 0.539 102 S N 0.987 116.782 115.700 0.159 0.000 2.370 102 S HA -0.042 4.426 4.470 -0.002 0.000 0.226 102 S C 2.755 177.534 174.600 0.299 0.000 1.033 102 S CA 1.274 59.663 58.200 0.316 0.000 1.011 102 S CB -0.325 63.077 63.200 0.336 0.000 0.852 102 S HN 0.571 nan 8.310 nan 0.000 0.457 103 A N 1.242 124.158 122.820 0.160 0.000 1.929 103 A HA 0.249 4.568 4.320 -0.002 0.000 0.216 103 A C 2.312 179.952 177.584 0.093 0.000 1.176 103 A CA 1.478 53.593 52.037 0.129 0.000 0.628 103 A CB -0.912 18.194 19.000 0.178 0.000 0.816 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 A N -0.519 122.319 122.820 0.030 0.000 1.898 104 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 104 A C 2.196 179.696 177.584 -0.140 0.000 1.181 104 A CA 1.726 53.717 52.037 -0.077 0.000 0.620 104 A CB -0.817 18.082 19.000 -0.167 0.000 0.819 104 A HN 0.352 nan 8.150 nan 0.000 0.442 105 V N -0.246 119.599 119.914 -0.115 0.000 2.358 105 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 105 V C 2.483 178.546 176.094 -0.052 0.000 1.047 105 V CA 1.822 64.034 62.300 -0.146 0.000 1.035 105 V CB -0.710 30.987 31.823 -0.210 0.000 0.658 105 V HN 0.606 nan 8.190 nan 0.000 0.452 106 L N 0.548 121.867 121.223 0.159 0.000 2.046 106 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 106 L C 2.343 179.098 176.870 -0.192 0.000 1.077 106 L CA 2.269 57.089 54.840 -0.033 0.000 0.747 106 L CB -0.669 41.197 42.059 -0.321 0.000 0.896 106 L HN 0.346 nan 8.230 nan 0.000 0.432 107 E N -1.010 119.143 120.200 -0.079 0.000 2.152 107 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 107 E C 1.982 178.538 176.600 -0.073 0.000 0.983 107 E CA 1.566 57.969 56.400 0.005 0.000 0.818 107 E CB -0.285 29.478 29.700 0.105 0.000 0.758 107 E HN 0.533 nan 8.360 nan 0.000 0.467 108 T N -0.041 114.438 114.554 -0.125 0.000 2.746 108 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 108 T C 1.782 176.362 174.700 -0.199 0.000 1.039 108 T CA 1.342 63.391 62.100 -0.086 0.000 1.142 108 T CB -0.407 68.427 68.868 -0.056 0.000 0.866 108 T HN 0.335 nan 8.240 nan 0.000 0.444 109 A N 1.289 123.764 122.820 -0.574 0.000 1.902 109 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 109 A C 2.274 179.685 177.584 -0.287 0.000 1.181 109 A CA 1.158 52.715 52.037 -0.800 0.000 0.623 109 A CB -0.802 17.431 19.000 -1.278 0.000 0.818 109 A HN 0.483 nan 8.150 nan 0.000 0.443 110 L N -0.892 120.208 121.223 -0.206 0.000 2.141 110 L HA -0.159 4.179 4.340 -0.002 0.000 0.209 110 L C 3.026 179.882 176.870 -0.023 0.000 1.094 110 L CA 0.912 55.711 54.840 -0.068 0.000 0.763 110 L CB -0.550 41.484 42.059 -0.043 0.000 0.908 110 L HN 0.437 nan 8.230 nan 0.000 0.437 111 A N -0.333 122.489 122.820 0.003 0.000 1.969 111 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 111 A C 2.355 180.060 177.584 0.201 0.000 1.169 111 A CA 1.367 53.456 52.037 0.087 0.000 0.635 111 A CB -0.654 18.395 19.000 0.082 0.000 0.810 111 A HN 0.185 nan 8.150 nan 0.000 0.445 112 V N -0.483 119.498 119.914 0.112 0.000 2.343 112 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 112 V C 2.845 178.787 176.094 -0.254 0.000 1.051 112 V CA 2.351 64.592 62.300 -0.098 0.000 1.036 112 V CB -0.518 31.022 31.823 -0.471 0.000 0.654 112 V HN 0.681 nan 8.190 nan 0.000 0.451 113 S N -0.588 114.898 115.700 -0.357 0.000 2.371 113 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 113 S C 2.168 176.810 174.600 0.070 0.000 1.029 113 S CA 1.138 59.220 58.200 -0.196 0.000 0.978 113 S CB -0.209 62.940 63.200 -0.086 0.000 0.833 113 S HN 0.534 nan 8.310 nan 0.000 0.466 114 R N 0.591 121.126 120.500 0.058 0.000 2.096 114 R HA 0.015 4.354 4.340 -0.002 0.000 0.235 114 R C 2.425 178.789 176.300 0.107 0.000 1.127 114 R CA 1.275 57.421 56.100 0.078 0.000 0.968 114 R CB -0.485 29.845 30.300 0.050 0.000 0.861 114 R HN 0.495 nan 8.270 nan 0.000 0.440 115 A N 0.156 123.066 122.820 0.149 0.000 2.119 115 A HA 0.128 4.447 4.320 -0.002 0.000 0.216 115 A C 1.402 179.125 177.584 0.231 0.000 1.152 115 A CA 0.856 53.011 52.037 0.196 0.000 0.708 115 A CB -0.182 19.009 19.000 0.319 0.000 0.805 115 A HN 0.452 nan 8.150 nan 0.000 0.460 116 G N -1.784 107.162 108.800 0.243 0.000 2.246 116 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.273 116 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.273 116 G C -0.067 175.036 174.900 0.339 0.000 1.055 116 G CA 0.311 45.576 45.100 0.275 0.000 0.851 116 G HN 0.849 nan 8.290 nan 0.000 0.500 117 Y N 0.449 120.862 120.300 0.188 0.000 2.442 117 Y HA 0.486 5.035 4.550 -0.002 0.000 0.330 117 Y C 0.511 176.527 175.900 0.194 0.000 1.129 117 Y CA -0.647 57.523 58.100 0.117 0.000 1.365 117 Y CB 0.980 39.379 38.460 -0.102 0.000 1.233 117 Y HN 0.359 nan 8.280 nan 0.000 0.529 118 Q N 9.479 129.185 119.800 -0.157 0.000 2.508 118 Q HA 0.396 4.735 4.340 -0.002 0.000 0.247 118 Q C -2.680 172.984 176.000 -0.560 0.000 1.047 118 Q CA -2.255 53.407 55.803 -0.236 0.000 0.783 118 Q CB 0.795 29.497 28.738 -0.062 0.000 1.172 118 Q HN 0.482 nan 8.270 nan 0.000 0.515 119 P HA 0.074 nan 4.420 nan 0.000 0.274 119 P C -0.389 176.748 177.300 -0.271 0.000 1.237 119 P CA -0.139 62.524 63.100 -0.728 0.000 0.793 119 P CB 1.273 32.566 31.700 -0.678 0.000 0.977 120 D N 0.290 120.599 120.400 -0.151 0.000 2.103 120 D HA -0.026 4.613 4.640 -0.002 0.000 0.199 120 D C 0.543 176.814 176.300 -0.049 0.000 0.978 120 D CA 1.409 55.368 54.000 -0.067 0.000 0.829 120 D CB 0.196 40.980 40.800 -0.026 0.000 0.981 120 D HN 0.410 nan 8.370 nan 0.000 0.464 121 K N 0.410 120.778 120.400 -0.052 0.000 2.144 121 K HA 0.175 4.494 4.320 -0.002 0.000 0.270 121 K C -0.111 176.486 176.600 -0.005 0.000 1.005 121 K CA -0.570 55.709 56.287 -0.015 0.000 0.932 121 K CB 1.235 33.724 32.500 -0.019 0.000 1.021 121 K HN 0.044 nan 8.250 nan 0.000 0.462 122 H N 2.071 121.116 119.070 -0.040 0.000 2.764 122 H HA 0.144 4.699 4.556 -0.002 0.000 0.341 122 H C -0.811 174.502 175.328 -0.024 0.000 1.072 122 H CA 0.077 56.114 56.048 -0.019 0.000 1.444 122 H CB 0.347 30.110 29.762 0.002 0.000 1.458 122 H HN 0.299 nan 8.280 nan 0.000 0.572 123 L N 6.245 127.139 121.223 -0.549 0.000 2.309 123 L HA 0.484 4.823 4.340 -0.002 0.000 0.282 123 L C 0.163 176.705 176.870 -0.546 0.000 1.036 123 L CA -0.593 53.962 54.840 -0.475 0.000 0.806 123 L CB 1.225 43.103 42.059 -0.301 0.000 1.220 123 L HN 0.633 nan 8.230 nan 0.000 0.429 124 R N 2.771 122.985 120.500 -0.477 0.000 2.574 124 R HA 0.583 4.922 4.340 -0.002 0.000 0.288 124 R C -1.835 174.188 176.300 -0.462 0.000 1.004 124 R CA -0.503 55.464 56.100 -0.221 0.000 0.895 124 R CB 1.543 31.872 30.300 0.048 0.000 1.191 124 R HN 0.335 nan 8.270 nan 0.000 0.444 125 F N 1.847 121.769 119.950 -0.045 0.000 2.522 125 F HA 0.792 5.319 4.527 -0.001 0.000 0.324 125 F C 0.117 175.664 175.800 -0.421 0.000 1.077 125 F CA -0.594 57.229 58.000 -0.295 0.000 0.944 125 F CB 2.487 41.285 39.000 -0.335 0.000 1.175 125 F HN 0.623 nan 8.300 nan 0.000 0.468 126 A N 1.918 124.346 122.820 -0.654 0.000 2.515 126 A HA 0.709 5.027 4.320 -0.002 0.000 0.298 126 A C -2.103 174.757 177.584 -1.207 0.000 1.059 126 A CA -0.619 50.926 52.037 -0.819 0.000 0.698 126 A CB 1.426 19.646 19.000 -1.301 0.000 1.289 126 A HN 0.761 nan 8.150 nan 0.000 0.404 127 W N 1.817 122.785 121.300 -0.554 0.000 2.475 127 W HA 0.402 5.061 4.660 -0.002 0.000 0.320 127 W C -1.439 174.996 176.519 -0.140 0.000 1.022 127 W CA -0.665 56.505 57.345 -0.292 0.000 1.240 127 W CB 1.454 30.864 29.460 -0.083 0.000 1.328 127 W HN 0.753 nan 8.180 nan 0.000 0.439 128 W N 2.020 123.574 121.300 0.424 0.000 2.376 128 W HA 0.524 5.183 4.660 -0.001 0.000 0.322 128 W C 0.828 177.631 176.519 0.473 0.000 1.160 128 W CA -0.476 57.107 57.345 0.397 0.000 1.218 128 W CB 1.015 30.651 29.460 0.292 0.000 1.205 128 W HN 0.340 nan 8.180 nan 0.000 0.559 129 G N 0.693 109.939 108.800 0.744 0.000 2.477 129 G HA2 0.475 4.434 3.960 -0.002 0.000 0.304 129 G HA3 0.475 4.434 3.960 -0.002 0.000 0.304 129 G C 0.419 175.506 174.900 0.312 0.000 1.175 129 G CA -0.293 45.085 45.100 0.463 0.000 0.907 129 G HN 1.316 nan 8.290 nan 0.000 0.509 130 A N -0.513 122.347 122.820 0.066 0.000 2.799 130 A HA -0.181 4.138 4.320 -0.002 0.000 0.287 130 A C 1.628 179.158 177.584 -0.091 0.000 1.484 130 A CA 1.499 53.490 52.037 -0.076 0.000 0.813 130 A CB -1.537 17.339 19.000 -0.206 0.000 1.009 130 A HN 0.806 nan 8.150 nan 0.000 0.545 131 E N 0.095 120.269 120.200 -0.043 0.000 2.204 131 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 131 E C 1.387 177.863 176.600 -0.206 0.000 0.989 131 E CA 1.415 57.711 56.400 -0.172 0.000 0.824 131 E CB -0.055 29.418 29.700 -0.378 0.000 0.756 131 E HN 0.784 nan 8.360 nan 0.000 0.477 132 E N 0.091 120.194 120.200 -0.162 0.000 2.482 132 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 132 E C 1.404 177.943 176.600 -0.100 0.000 1.047 132 E CA 0.177 56.503 56.400 -0.123 0.000 0.869 132 E CB 0.129 29.767 29.700 -0.102 0.000 0.836 132 E HN 0.211 nan 8.360 nan 0.000 0.520 133 L N -0.501 120.652 121.223 -0.116 0.000 2.592 133 L HA 0.215 4.553 4.340 -0.002 0.000 0.227 133 L C 1.062 177.867 176.870 -0.108 0.000 1.127 133 L CA 0.538 55.312 54.840 -0.110 0.000 0.884 133 L CB 0.484 42.449 42.059 -0.158 0.000 1.065 133 L HN 0.142 nan 8.230 nan 0.000 0.457 134 G N -0.484 108.246 108.800 -0.115 0.000 2.338 134 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.115 134 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.115 134 G C 0.414 175.225 174.900 -0.149 0.000 1.053 134 G CA -0.330 44.701 45.100 -0.115 0.000 0.733 134 G HN 0.124 nan 8.290 nan 0.000 0.482 135 L N -1.402 119.721 121.223 -0.166 0.000 3.717 135 L HA -0.257 4.081 4.340 -0.002 0.000 0.414 135 L C 1.965 178.685 176.870 -0.250 0.000 1.228 135 L CA 0.473 55.190 54.840 -0.204 0.000 0.918 135 L CB -1.870 40.062 42.059 -0.212 0.000 1.865 135 L HN 0.383 nan 8.230 nan 0.000 0.922 136 I N 0.423 120.842 120.570 -0.251 0.000 2.226 136 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 136 I C 2.595 178.398 176.117 -0.523 0.000 1.100 136 I CA 2.236 63.332 61.300 -0.340 0.000 1.374 136 I CB -1.276 36.530 38.000 -0.324 0.000 1.057 136 I HN 0.505 nan 8.210 nan 0.000 0.413 137 G N 0.828 109.334 108.800 -0.490 0.000 2.402 137 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 137 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 137 G C 1.789 176.553 174.900 -0.226 0.000 1.162 137 G CA 1.165 45.999 45.100 -0.443 0.000 0.777 137 G HN 0.525 nan 8.290 nan 0.000 0.539 138 S N 0.575 115.987 115.700 -0.481 0.000 2.387 138 S HA 0.015 4.484 4.470 -0.002 0.000 0.226 138 S C 2.069 176.314 174.600 -0.591 0.000 1.026 138 S CA 1.296 58.912 58.200 -0.973 0.000 0.972 138 S CB -0.183 62.249 63.200 -1.280 0.000 0.814 138 S HN 0.398 nan 8.310 nan 0.000 0.477 139 K N 0.417 120.559 120.400 -0.431 0.000 2.057 139 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 139 K C 1.827 178.262 176.600 -0.276 0.000 1.049 139 K CA 1.504 57.582 56.287 -0.350 0.000 0.931 139 K CB -0.416 31.921 32.500 -0.273 0.000 0.714 139 K HN 0.398 nan 8.250 nan 0.000 0.440 140 F N 0.660 120.397 119.950 -0.355 0.000 2.095 140 F HA -0.305 4.221 4.527 -0.002 0.000 0.298 140 F C 2.271 177.989 175.800 -0.136 0.000 1.104 140 F CA 1.524 59.370 58.000 -0.256 0.000 1.232 140 F CB -0.409 38.370 39.000 -0.367 0.000 0.987 140 F HN 0.051 nan 8.300 nan 0.000 0.475 141 Y N 0.230 120.489 120.300 -0.069 0.000 2.114 141 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 141 Y C 2.269 178.022 175.900 -0.246 0.000 1.143 141 Y CA 2.187 60.270 58.100 -0.027 0.000 1.135 141 Y CB -0.786 37.776 38.460 0.170 0.000 0.980 141 Y HN -0.084 nan 8.280 nan 0.000 0.499 142 V N 0.939 120.619 119.914 -0.391 0.000 2.427 142 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 142 V C 1.858 177.697 176.094 -0.426 0.000 1.051 142 V CA 2.003 63.998 62.300 -0.509 0.000 1.048 142 V CB -0.713 30.715 31.823 -0.659 0.000 0.666 142 V HN 0.456 nan 8.190 nan 0.000 0.456 143 N N 0.639 119.092 118.700 -0.412 0.000 2.381 143 N HA -0.077 4.662 4.740 -0.002 0.000 0.182 143 N C 1.415 176.691 175.510 -0.390 0.000 1.025 143 N CA 0.866 53.697 53.050 -0.365 0.000 0.888 143 N CB -0.313 37.961 38.487 -0.354 0.000 0.965 143 N HN 0.507 nan 8.380 nan 0.000 0.438 144 N N 0.040 118.447 118.700 -0.488 0.000 2.236 144 N HA 0.111 4.850 4.740 -0.002 0.000 0.196 144 N C -0.214 175.091 175.510 -0.342 0.000 1.114 144 N CA -0.030 52.759 53.050 -0.436 0.000 0.859 144 N CB 1.120 39.255 38.487 -0.586 0.000 0.982 144 N HN 0.189 nan 8.380 nan 0.000 0.493 145 L N 2.752 123.745 121.223 -0.382 0.000 2.290 145 L HA 0.307 4.646 4.340 -0.002 0.000 0.284 145 L C -2.042 174.714 176.870 -0.191 0.000 1.078 145 L CA -1.451 53.208 54.840 -0.302 0.000 0.815 145 L CB 0.872 42.734 42.059 -0.329 0.000 1.162 145 L HN -0.247 nan 8.230 nan 0.000 0.435 146 P HA 0.008 nan 4.420 nan 0.000 0.269 146 P C 0.605 177.860 177.300 -0.076 0.000 1.215 146 P CA -0.230 62.816 63.100 -0.092 0.000 0.780 146 P CB 0.710 32.371 31.700 -0.064 0.000 0.898 147 S N 1.410 117.071 115.700 -0.064 0.000 2.400 147 S HA -0.223 4.246 4.470 -0.002 0.000 0.232 147 S C 1.844 176.427 174.600 -0.028 0.000 1.025 147 S CA 1.159 59.331 58.200 -0.048 0.000 0.993 147 S CB -1.296 61.878 63.200 -0.043 0.000 0.808 147 S HN 0.481 nan 8.310 nan 0.000 0.478 148 A N 2.051 124.856 122.820 -0.025 0.000 1.933 148 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 148 A C 1.934 179.517 177.584 -0.003 0.000 1.175 148 A CA 1.611 53.640 52.037 -0.013 0.000 0.628 148 A CB -0.666 18.326 19.000 -0.014 0.000 0.814 148 A HN 0.512 nan 8.150 nan 0.000 0.444 149 D N -1.096 119.299 120.400 -0.008 0.000 2.194 149 D HA -0.049 4.590 4.640 -0.002 0.000 0.204 149 D C 2.041 178.362 176.300 0.036 0.000 0.964 149 D CA 0.843 54.851 54.000 0.013 0.000 0.846 149 D CB -0.258 40.542 40.800 0.001 0.000 0.962 149 D HN 0.492 nan 8.370 nan 0.000 0.490 150 R N 0.947 121.454 120.500 0.011 0.000 2.096 150 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 150 R C 2.059 178.395 176.300 0.060 0.000 1.127 150 R CA 1.669 57.791 56.100 0.037 0.000 0.968 150 R CB -0.040 30.254 30.300 -0.010 0.000 0.861 150 R HN 0.142 nan 8.270 nan 0.000 0.440 151 S N -0.225 115.496 115.700 0.035 0.000 2.507 151 S HA -0.051 4.418 4.470 -0.002 0.000 0.235 151 S C 1.353 175.982 174.600 0.049 0.000 0.988 151 S CA 0.770 58.992 58.200 0.038 0.000 0.944 151 S CB 0.028 63.240 63.200 0.020 0.000 0.762 151 S HN 0.349 nan 8.310 nan 0.000 0.526 152 K N 0.512 120.947 120.400 0.058 0.000 2.426 152 K HA 0.296 4.615 4.320 -0.002 0.000 0.193 152 K C -0.128 176.525 176.600 0.089 0.000 1.028 152 K CA -0.006 56.318 56.287 0.062 0.000 1.047 152 K CB -0.071 32.463 32.500 0.056 0.000 0.821 152 K HN 0.406 nan 8.250 nan 0.000 0.513 153 L N 1.086 122.378 121.223 0.115 0.000 2.369 153 L HA 0.099 4.438 4.340 -0.002 0.000 0.279 153 L C 1.137 178.072 176.870 0.108 0.000 1.108 153 L CA -0.425 54.500 54.840 0.142 0.000 0.852 153 L CB 1.103 43.291 42.059 0.216 0.000 1.169 153 L HN 0.120 nan 8.230 nan 0.000 0.452 154 A N 3.195 126.064 122.820 0.081 0.000 2.081 154 A HA 0.485 4.804 4.320 -0.002 0.000 0.214 154 A C 0.923 178.538 177.584 0.052 0.000 1.158 154 A CA 0.799 52.870 52.037 0.056 0.000 0.724 154 A CB 0.123 19.143 19.000 0.034 0.000 0.826 154 A HN 0.807 nan 8.150 nan 0.000 0.463 155 G N -2.482 106.352 108.800 0.057 0.000 2.387 155 G HA2 0.416 4.374 3.960 -0.002 0.000 0.294 155 G HA3 0.416 4.374 3.960 -0.002 0.000 0.294 155 G C -1.938 172.981 174.900 0.033 0.000 1.509 155 G CA -0.415 44.712 45.100 0.045 0.000 0.806 155 G HN 0.515 nan 8.290 nan 0.000 0.546 156 Y N 0.920 121.141 120.300 -0.130 0.000 2.346 156 Y HA 0.736 5.285 4.550 -0.002 0.000 0.332 156 Y C -1.056 174.729 175.900 -0.192 0.000 0.985 156 Y CA -1.227 56.702 58.100 -0.285 0.000 1.112 156 Y CB 1.478 39.532 38.460 -0.677 0.000 1.170 156 Y HN 0.511 nan 8.280 nan 0.000 0.447 157 L N 6.027 126.673 121.223 -0.962 0.000 2.296 157 L HA 0.479 4.818 4.340 -0.002 0.000 0.286 157 L C -0.682 175.434 176.870 -1.258 0.000 1.023 157 L CA -0.795 53.560 54.840 -0.808 0.000 0.812 157 L CB 1.616 43.492 42.059 -0.306 0.000 1.223 157 L HN 0.645 nan 8.230 nan 0.000 0.421 158 N N 2.127 120.118 118.700 -1.181 0.000 2.361 158 N HA 0.615 5.354 4.740 -0.002 0.000 0.302 158 N C -1.600 173.249 175.510 -1.102 0.000 1.074 158 N CA -0.311 52.269 53.050 -0.783 0.000 0.850 158 N CB 1.182 39.577 38.487 -0.153 0.000 1.228 158 N HN 0.246 nan 8.380 nan 0.000 0.491 159 F N 1.301 121.213 119.950 -0.063 0.000 2.577 159 F HA 0.314 4.840 4.527 -0.001 0.000 0.344 159 F C -0.473 175.375 175.800 0.080 0.000 1.145 159 F CA -0.863 57.113 58.000 -0.040 0.000 0.996 159 F CB 1.514 40.480 39.000 -0.056 0.000 1.248 159 F HN 0.280 nan 8.300 nan 0.000 0.447 160 D N 5.489 126.038 120.400 0.248 0.000 2.479 160 D HA 0.493 5.132 4.640 -0.002 0.000 0.246 160 D C -0.499 176.007 176.300 0.343 0.000 1.336 160 D CA -0.221 53.954 54.000 0.292 0.000 0.967 160 D CB 0.916 41.928 40.800 0.353 0.000 1.275 160 D HN 0.589 nan 8.370 nan 0.000 0.577 161 M N 3.867 123.631 119.600 0.272 0.000 3.976 161 M HA -0.190 4.289 4.480 -0.002 0.000 0.158 161 M C 0.085 176.468 176.300 0.138 0.000 1.519 161 M CA 0.409 55.845 55.300 0.227 0.000 1.075 161 M CB -0.989 31.800 32.600 0.315 0.000 1.340 161 M HN 0.587 nan 8.290 nan 0.000 0.271 162 I N -2.134 118.483 120.570 0.079 0.000 4.102 162 I HA 0.528 4.697 4.170 -0.002 0.000 0.325 162 I C 0.970 177.068 176.117 -0.032 0.000 1.471 162 I CA 0.319 61.631 61.300 0.020 0.000 1.133 162 I CB 1.137 39.194 38.000 0.095 0.000 1.184 162 I HN 0.593 nan 8.210 nan 0.000 0.451 163 G N 0.831 109.615 108.800 -0.027 0.000 4.250 163 G HA2 0.283 4.242 3.960 -0.002 0.000 0.295 163 G HA3 0.283 4.242 3.960 -0.002 0.000 0.295 163 G C -0.041 174.830 174.900 -0.047 0.000 1.081 163 G CA -0.124 44.957 45.100 -0.031 0.000 0.854 163 G HN 0.214 nan 8.290 nan 0.000 0.524 164 S N 1.524 117.164 115.700 -0.100 0.000 2.552 164 S HA 0.100 4.569 4.470 -0.002 0.000 0.289 164 S C -1.262 173.311 174.600 -0.044 0.000 1.304 164 S CA -0.378 57.780 58.200 -0.070 0.000 1.063 164 S CB 1.734 64.859 63.200 -0.125 0.000 0.848 164 S HN 0.086 nan 8.310 nan 0.000 0.499 165 P HA -0.054 nan 4.420 nan 0.000 0.220 165 P C 0.356 177.661 177.300 0.009 0.000 1.148 165 P CA 0.983 64.088 63.100 0.008 0.000 0.803 165 P CB 0.128 31.842 31.700 0.023 0.000 0.782 166 N N -1.117 117.595 118.700 0.020 0.000 2.844 166 N HA 0.167 4.906 4.740 -0.002 0.000 0.268 166 N C -2.786 172.779 175.510 0.092 0.000 1.574 166 N CA -2.647 50.422 53.050 0.031 0.000 0.838 166 N CB 0.347 38.831 38.487 -0.006 0.000 1.177 166 N HN -0.018 nan 8.380 nan 0.000 0.495 167 P HA 0.291 nan 4.420 nan 0.000 0.274 167 P C 0.105 177.203 177.300 -0.337 0.000 1.231 167 P CA -0.035 62.944 63.100 -0.201 0.000 0.790 167 P CB 1.596 33.017 31.700 -0.466 0.000 0.951 168 G N 0.867 109.234 108.800 -0.722 0.000 2.568 168 G HA2 0.566 4.525 3.960 -0.002 0.000 0.313 168 G HA3 0.566 4.525 3.960 -0.002 0.000 0.313 168 G C -1.830 171.744 174.900 -2.211 0.000 1.227 168 G CA -0.606 43.487 45.100 -1.678 0.000 0.979 168 G HN 0.385 nan 8.290 nan 0.000 0.486 169 Y N 0.099 118.926 120.300 -2.455 0.000 2.555 169 Y HA 0.478 5.026 4.550 -0.002 0.000 0.326 169 Y C -0.796 174.417 175.900 -1.144 0.000 0.984 169 Y CA -0.542 56.710 58.100 -1.413 0.000 1.298 169 Y CB 1.194 38.932 38.460 -1.202 0.000 1.094 169 Y HN 0.263 nan 8.280 nan 0.000 0.500 170 F N 1.918 121.643 119.950 -0.376 0.000 2.469 170 F HA 0.670 5.196 4.527 -0.002 0.000 0.332 170 F C -0.265 175.493 175.800 -0.071 0.000 1.103 170 F CA -1.336 56.588 58.000 -0.127 0.000 0.979 170 F CB 1.418 40.394 39.000 -0.040 0.000 1.137 170 F HN -0.011 nan 8.300 nan 0.000 0.463 171 V N 3.481 123.498 119.914 0.173 0.000 2.555 171 V HA 0.317 4.436 4.120 -0.002 0.000 0.302 171 V C -0.558 175.689 176.094 0.255 0.000 1.038 171 V CA -1.102 61.263 62.300 0.107 0.000 0.887 171 V CB 1.264 33.153 31.823 0.110 0.000 0.991 171 V HN 0.411 nan 8.190 nan 0.000 0.434 172 Y N 1.899 122.178 120.300 -0.035 0.000 2.578 172 Y HA 0.145 4.694 4.550 -0.002 0.000 0.339 172 Y C 0.875 176.804 175.900 0.049 0.000 1.231 172 Y CA -0.613 57.468 58.100 -0.032 0.000 1.461 172 Y CB 0.163 38.554 38.460 -0.115 0.000 1.323 172 Y HN 0.705 nan 8.280 nan 0.000 0.590 173 D N 1.543 122.060 120.400 0.196 0.000 3.133 173 D HA 0.150 4.789 4.640 -0.002 0.000 0.288 173 D C -0.299 176.083 176.300 0.135 0.000 1.346 173 D CA -0.011 54.080 54.000 0.151 0.000 0.934 173 D CB -0.081 40.786 40.800 0.112 0.000 1.042 173 D HN 0.445 nan 8.370 nan 0.000 0.506 174 D N -0.583 119.919 120.400 0.171 0.000 3.132 174 D HA 0.030 4.669 4.640 -0.002 0.000 0.233 174 D C -0.132 176.247 176.300 0.132 0.000 1.216 174 D CA -0.288 53.804 54.000 0.153 0.000 1.227 174 D CB -0.438 40.487 40.800 0.209 0.000 0.930 174 D HN 0.247 nan 8.370 nan 0.000 0.202 175 D N 1.834 122.313 120.400 0.132 0.000 2.487 175 D HA -0.028 4.611 4.640 -0.002 0.000 0.243 175 D C -1.369 174.989 176.300 0.097 0.000 1.154 175 D CA -0.883 53.178 54.000 0.102 0.000 0.876 175 D CB 1.373 42.227 40.800 0.090 0.000 1.161 175 D HN -0.080 nan 8.370 nan 0.000 0.478 176 P HA -0.167 nan 4.420 nan 0.000 0.217 176 P C 1.336 178.680 177.300 0.073 0.000 1.150 176 P CA 0.640 63.788 63.100 0.080 0.000 0.832 176 P CB 0.246 31.985 31.700 0.066 0.000 0.787 177 V N 0.414 120.360 119.914 0.055 0.000 2.379 177 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 177 V C 2.781 178.884 176.094 0.016 0.000 1.044 177 V CA 1.442 63.763 62.300 0.035 0.000 1.036 177 V CB -0.959 30.877 31.823 0.022 0.000 0.664 177 V HN -0.023 nan 8.190 nan 0.000 0.453 178 I N 0.095 120.672 120.570 0.012 0.000 2.252 178 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 178 I C 2.616 178.757 176.117 0.041 0.000 1.102 178 I CA 1.879 63.151 61.300 -0.046 0.000 1.385 178 I CB -0.325 37.669 38.000 -0.009 0.000 1.064 178 I HN 0.422 nan 8.210 nan 0.000 0.414 179 E N 1.580 121.871 120.200 0.152 0.000 2.058 179 E HA -0.317 4.032 4.350 -0.002 0.000 0.194 179 E C 2.228 178.961 176.600 0.222 0.000 0.997 179 E CA 1.578 58.125 56.400 0.244 0.000 0.801 179 E CB -0.013 29.804 29.700 0.196 0.000 0.746 179 E HN 0.304 nan 8.360 nan 0.000 0.450 180 K N -0.348 120.137 120.400 0.142 0.000 2.057 180 K HA -0.132 4.186 4.320 -0.002 0.000 0.207 180 K C 2.072 178.756 176.600 0.141 0.000 1.049 180 K CA 1.851 58.218 56.287 0.133 0.000 0.931 180 K CB -0.096 32.459 32.500 0.092 0.000 0.714 180 K HN 0.107 nan 8.250 nan 0.000 0.440 181 T N 0.618 115.215 114.554 0.072 0.000 2.684 181 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 181 T C 1.461 176.251 174.700 0.150 0.000 1.036 181 T CA 1.580 63.705 62.100 0.041 0.000 1.148 181 T CB -0.307 68.470 68.868 -0.152 0.000 0.863 181 T HN 0.135 nan 8.240 nan 0.000 0.436 182 F N 1.401 121.486 119.950 0.226 0.000 2.163 182 F HA 0.099 4.625 4.527 -0.002 0.000 0.297 182 F C 2.350 178.388 175.800 0.396 0.000 1.094 182 F CA 0.712 58.899 58.000 0.311 0.000 1.290 182 F CB -0.429 38.746 39.000 0.292 0.000 1.017 182 F HN 0.046 nan 8.300 nan 0.000 0.483 183 K N 0.205 120.899 120.400 0.490 0.000 2.103 183 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 183 K C 1.713 178.482 176.600 0.282 0.000 1.048 183 K CA 1.729 58.239 56.287 0.373 0.000 0.930 183 K CB -0.468 32.180 32.500 0.247 0.000 0.716 183 K HN 0.389 nan 8.250 nan 0.000 0.444 184 N N -0.324 118.506 118.700 0.217 0.000 2.244 184 N HA -0.188 4.551 4.740 -0.002 0.000 0.183 184 N C 1.714 177.242 175.510 0.029 0.000 1.016 184 N CA 0.700 53.821 53.050 0.119 0.000 0.866 184 N CB -0.096 38.463 38.487 0.119 0.000 0.980 184 N HN 0.188 nan 8.380 nan 0.000 0.430 185 Y N 0.778 121.029 120.300 -0.082 0.000 2.200 185 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 185 Y C 1.620 177.324 175.900 -0.327 0.000 1.137 185 Y CA 1.420 59.299 58.100 -0.369 0.000 1.163 185 Y CB -0.357 37.798 38.460 -0.508 0.000 0.988 185 Y HN -0.055 nan 8.280 nan 0.000 0.518 186 F N -0.145 119.767 119.950 -0.064 0.000 2.234 186 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 186 F C 2.544 178.243 175.800 -0.170 0.000 1.087 186 F CA 1.131 59.051 58.000 -0.134 0.000 1.340 186 F CB -0.973 38.032 39.000 0.007 0.000 1.031 186 F HN 0.146 nan 8.300 nan 0.000 0.500 187 A N 0.108 122.949 122.820 0.034 0.000 1.933 187 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 187 A C 2.546 180.067 177.584 -0.105 0.000 1.175 187 A CA 1.648 53.680 52.037 -0.009 0.000 0.628 187 A CB -1.536 17.474 19.000 0.016 0.000 0.814 187 A HN 0.386 nan 8.150 nan 0.000 0.444 188 G N -0.607 108.062 108.800 -0.218 0.000 2.471 188 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.219 188 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.219 188 G C 1.315 176.047 174.900 -0.280 0.000 1.125 188 G CA 0.843 45.786 45.100 -0.261 0.000 0.775 188 G HN 0.456 nan 8.290 nan 0.000 0.548 189 L N -0.636 120.390 121.223 -0.328 0.000 2.567 189 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 189 L C 1.123 177.913 176.870 -0.132 0.000 1.119 189 L CA 0.045 54.731 54.840 -0.255 0.000 0.871 189 L CB -0.100 41.773 42.059 -0.310 0.000 1.036 189 L HN 0.201 nan 8.230 nan 0.000 0.459 190 N N 0.353 118.996 118.700 -0.095 0.000 2.758 190 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 190 N C -0.971 174.530 175.510 -0.016 0.000 1.076 190 N CA 0.291 53.314 53.050 -0.045 0.000 0.696 190 N CB -1.102 37.358 38.487 -0.045 0.000 0.979 190 N HN 0.019 nan 8.380 nan 0.000 0.550 191 V N 1.736 121.656 119.914 0.010 0.000 2.384 191 V HA 0.527 4.646 4.120 -0.002 0.000 0.287 191 V C -1.753 174.402 176.094 0.100 0.000 1.020 191 V CA -1.240 61.079 62.300 0.031 0.000 0.850 191 V CB 1.781 33.570 31.823 -0.057 0.000 0.987 191 V HN 0.124 nan 8.190 nan 0.000 0.436 192 P HA 0.328 nan 4.420 nan 0.000 0.274 192 P C -0.416 177.062 177.300 0.296 0.000 1.231 192 P CA -0.005 63.185 63.100 0.150 0.000 0.790 192 P CB 0.979 32.683 31.700 0.007 0.000 0.951 193 T N -1.637 113.024 114.554 0.178 0.000 2.916 193 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 193 T C -0.500 174.322 174.700 0.203 0.000 1.055 193 T CA -0.801 61.388 62.100 0.150 0.000 1.009 193 T CB 2.010 70.857 68.868 -0.036 0.000 1.118 193 T HN 0.374 nan 8.240 nan 0.000 0.497 194 E N 0.358 120.692 120.200 0.223 0.000 2.359 194 E HA 0.517 4.866 4.350 -0.002 0.000 0.266 194 E C -0.537 176.260 176.600 0.329 0.000 0.920 194 E CA -1.042 55.529 56.400 0.285 0.000 0.788 194 E CB 2.466 32.425 29.700 0.433 0.000 1.279 194 E HN 0.563 nan 8.360 nan 0.000 0.438 195 I N 1.762 122.506 120.570 0.291 0.000 2.634 195 I HA -0.018 4.151 4.170 -0.002 0.000 0.284 195 I C 0.709 176.990 176.117 0.273 0.000 1.124 195 I CA 0.098 61.543 61.300 0.242 0.000 1.417 195 I CB 0.434 38.531 38.000 0.163 0.000 1.396 195 I HN 0.315 nan 8.210 nan 0.000 0.571 196 E N 4.833 125.148 120.200 0.192 0.000 2.257 196 E HA 0.059 4.408 4.350 -0.002 0.000 0.278 196 E C 0.416 176.956 176.600 -0.099 0.000 1.049 196 E CA 0.141 56.563 56.400 0.036 0.000 0.876 196 E CB 0.955 30.665 29.700 0.017 0.000 1.035 196 E HN 0.768 nan 8.360 nan 0.000 0.419 197 T N 0.163 114.614 114.554 -0.172 0.000 2.980 197 T HA 0.125 4.474 4.350 -0.002 0.000 0.252 197 T C 0.861 175.448 174.700 -0.189 0.000 0.962 197 T CA -0.269 61.761 62.100 -0.118 0.000 0.932 197 T CB 0.193 69.066 68.868 0.008 0.000 1.188 197 T HN 0.405 nan 8.240 nan 0.000 0.500 203 S N -1.339 114.363 115.700 0.003 0.000 2.776 203 S HA 0.415 4.884 4.470 -0.002 0.000 0.292 203 S C -0.686 173.996 174.600 0.137 0.000 1.187 203 S CA 0.085 58.370 58.200 0.141 0.000 0.834 203 S CB 1.551 64.919 63.200 0.280 0.000 1.199 203 S HN 0.252 nan 8.310 nan 0.000 0.514 204 D N 0.985 121.531 120.400 0.242 0.000 2.378 204 D HA -0.070 4.569 4.640 -0.002 0.000 0.222 204 D C 1.342 177.775 176.300 0.221 0.000 0.980 204 D CA 0.744 54.792 54.000 0.082 0.000 0.907 204 D CB -0.235 40.572 40.800 0.013 0.000 0.899 204 D HN 0.672 nan 8.370 nan 0.000 0.527 205 H N 0.051 119.307 119.070 0.310 0.000 2.529 205 H HA 0.215 4.770 4.556 -0.002 0.000 0.277 205 H C 1.819 177.284 175.328 0.228 0.000 0.999 205 H CA 0.802 57.097 56.048 0.412 0.000 1.256 205 H CB -0.388 29.657 29.762 0.472 0.000 1.402 205 H HN 0.011 nan 8.280 nan 0.000 0.566 206 A N 2.545 125.089 122.820 -0.460 0.000 1.883 206 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 206 A C 0.125 177.584 177.584 -0.207 0.000 1.186 206 A CA 1.339 53.139 52.037 -0.396 0.000 0.624 206 A CB -1.264 17.502 19.000 -0.390 0.000 0.822 206 A HN 0.420 nan 8.150 nan 0.000 0.444 207 P HA -0.104 nan 4.420 nan 0.000 0.217 207 P C 0.974 178.079 177.300 -0.324 0.000 1.150 207 P CA 0.977 63.878 63.100 -0.333 0.000 0.832 207 P CB -0.152 31.242 31.700 -0.510 0.000 0.787 208 F N 0.213 120.051 119.950 -0.188 0.000 2.128 208 F HA -0.062 4.464 4.527 -0.002 0.000 0.295 208 F C 2.469 178.253 175.800 -0.027 0.000 1.100 208 F CA 1.323 59.267 58.000 -0.094 0.000 1.260 208 F CB -0.767 38.190 39.000 -0.071 0.000 1.009 208 F HN -0.194 nan 8.300 nan 0.000 0.476 209 K N 0.427 120.937 120.400 0.184 0.000 2.063 209 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 209 K C 1.772 178.392 176.600 0.035 0.000 1.048 209 K CA 1.681 58.039 56.287 0.118 0.000 0.928 209 K CB -0.167 32.382 32.500 0.082 0.000 0.713 209 K HN 0.118 nan 8.250 nan 0.000 0.442 210 N N 0.535 119.219 118.700 -0.028 0.000 2.289 210 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 210 N C 1.312 176.793 175.510 -0.048 0.000 1.016 210 N CA 1.455 54.470 53.050 -0.057 0.000 0.872 210 N CB 0.064 38.490 38.487 -0.102 0.000 0.973 210 N HN 0.278 nan 8.380 nan 0.000 0.433 211 V N -4.077 115.812 119.914 -0.042 0.000 3.342 211 V HA 0.567 4.686 4.120 -0.002 0.000 0.322 211 V C 1.124 177.224 176.094 0.010 0.000 1.370 211 V CA 0.219 62.497 62.300 -0.036 0.000 1.170 211 V CB -0.063 31.712 31.823 -0.079 0.000 1.101 211 V HN 0.217 nan 8.190 nan 0.000 0.442 212 G N 0.013 108.834 108.800 0.036 0.000 2.157 212 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.248 212 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.248 212 G C 0.042 174.995 174.900 0.088 0.000 0.979 212 G CA 0.010 45.142 45.100 0.053 0.000 0.650 212 G HN 0.829 nan 8.290 nan 0.000 0.529 213 V N 1.753 121.749 119.914 0.137 0.000 2.530 213 V HA 0.414 4.533 4.120 -0.002 0.000 0.282 213 V C -1.448 174.750 176.094 0.173 0.000 1.048 213 V CA -1.386 61.023 62.300 0.182 0.000 0.997 213 V CB 1.384 33.392 31.823 0.308 0.000 0.987 213 V HN 0.116 nan 8.190 nan 0.000 0.477 214 P HA 0.228 nan 4.420 nan 0.000 0.267 214 P C -0.694 176.692 177.300 0.145 0.000 1.205 214 P CA 0.228 63.400 63.100 0.120 0.000 0.765 214 P CB 0.698 32.447 31.700 0.082 0.000 0.828 215 V N 0.879 120.895 119.914 0.170 0.000 3.102 215 V HA 1.042 5.161 4.120 -0.002 0.000 0.312 215 V C -0.148 176.040 176.094 0.157 0.000 1.135 215 V CA -0.569 61.847 62.300 0.193 0.000 1.022 215 V CB 1.991 34.032 31.823 0.363 0.000 1.056 215 V HN 0.717 nan 8.190 nan 0.000 0.436 216 G N -0.727 108.102 108.800 0.048 0.000 2.619 216 G HA2 0.954 4.913 3.960 -0.002 0.000 0.305 216 G HA3 0.954 4.913 3.960 -0.002 0.000 0.305 216 G C -0.403 174.165 174.900 -0.554 0.000 1.330 216 G CA 0.054 45.151 45.100 -0.005 0.000 0.789 216 G HN 2.099 nan 8.290 nan 0.000 0.487 217 G N -1.785 106.460 108.800 -0.926 0.000 2.324 217 G HA2 0.555 4.514 3.960 -0.002 0.000 0.293 217 G HA3 0.555 4.514 3.960 -0.002 0.000 0.293 217 G C -1.910 172.082 174.900 -1.513 0.000 1.297 217 G CA -0.693 43.399 45.100 -1.680 0.000 0.853 217 G HN 0.895 nan 8.290 nan 0.000 0.535 218 L N -0.477 120.097 121.223 -1.082 0.000 2.354 218 L HA 0.907 5.246 4.340 -0.002 0.000 0.264 218 L C -1.141 175.727 176.870 -0.003 0.000 1.008 218 L CA -0.940 53.640 54.840 -0.434 0.000 0.819 218 L CB 2.427 44.338 42.059 -0.247 0.000 1.339 218 L HN 0.648 nan 8.230 nan 0.000 0.420 219 F N -0.060 119.846 119.950 -0.074 0.000 2.650 219 F HA 0.381 4.907 4.527 -0.002 0.000 0.310 219 F C 0.136 175.900 175.800 -0.060 0.000 1.112 219 F CA -0.562 57.428 58.000 -0.017 0.000 0.986 219 F CB 1.983 41.004 39.000 0.035 0.000 1.285 219 F HN 0.455 nan 8.300 nan 0.000 0.440 220 T N 1.032 115.204 114.554 -0.635 0.000 3.084 220 T HA 0.613 4.962 4.350 -0.002 0.000 0.270 220 T C 0.534 174.659 174.700 -0.959 0.000 1.008 220 T CA 0.009 61.668 62.100 -0.734 0.000 0.900 220 T CB -0.462 68.071 68.868 -0.559 0.000 1.084 220 T HN 1.836 nan 8.240 nan 0.000 0.538 221 G N 0.040 107.690 108.800 -1.917 0.000 2.650 221 G HA2 0.432 4.391 3.960 -0.002 0.000 0.686 221 G HA3 0.432 4.391 3.960 -0.002 0.000 0.686 221 G C -0.194 174.224 174.900 -0.803 0.000 1.205 221 G CA -0.564 43.548 45.100 -1.646 0.000 0.781 221 G HN 0.912 nan 8.290 nan 0.000 0.648 222 A N 0.224 122.805 122.820 -0.400 0.000 2.905 222 A HA 0.928 5.247 4.320 -0.002 0.000 0.193 222 A C 2.190 179.676 177.584 -0.163 0.000 1.268 222 A CA 1.012 52.834 52.037 -0.358 0.000 1.416 222 A CB -0.509 18.039 19.000 -0.753 0.000 1.753 222 A HN 2.371 nan 8.150 nan 0.000 0.583 223 G N -1.273 107.350 108.800 -0.294 0.000 2.534 223 G HA2 0.196 4.154 3.960 -0.002 0.000 0.217 223 G HA3 0.196 4.154 3.960 -0.002 0.000 0.217 223 G C 0.367 175.411 174.900 0.240 0.000 1.128 223 G CA 0.394 45.510 45.100 0.026 0.000 0.784 223 G HN 0.335 nan 8.290 nan 0.000 0.542 224 Y N 1.243 121.606 120.300 0.104 0.000 2.511 224 Y HA 0.237 4.785 4.550 -0.002 0.000 0.347 224 Y C 1.120 177.065 175.900 0.074 0.000 1.257 224 Y CA -0.846 57.345 58.100 0.151 0.000 1.469 224 Y CB 0.040 38.651 38.460 0.252 0.000 1.353 224 Y HN -0.208 nan 8.280 nan 0.000 0.617 225 T N 3.403 118.027 114.554 0.117 0.000 2.845 225 T HA 0.173 4.522 4.350 -0.002 0.000 0.288 225 T C 0.054 174.594 174.700 -0.267 0.000 0.980 225 T CA -0.882 61.144 62.100 -0.123 0.000 1.071 225 T CB 0.463 69.291 68.868 -0.065 0.000 0.941 225 T HN 0.366 nan 8.240 nan 0.000 0.487 226 K N 2.740 122.777 120.400 -0.605 0.000 2.368 226 K HA 0.244 4.563 4.320 -0.002 0.000 0.282 226 K C 0.654 177.191 176.600 -0.105 0.000 1.035 226 K CA -0.490 55.500 56.287 -0.494 0.000 0.973 226 K CB 0.416 32.603 32.500 -0.522 0.000 0.957 226 K HN 0.732 nan 8.250 nan 0.000 0.474 227 S N 3.024 118.751 115.700 0.045 0.000 2.681 227 S HA 0.307 4.776 4.470 -0.002 0.000 0.270 227 S C 1.187 175.795 174.600 0.013 0.000 1.209 227 S CA -0.250 57.969 58.200 0.031 0.000 0.988 227 S CB 1.504 64.742 63.200 0.063 0.000 1.006 227 S HN 0.680 nan 8.310 nan 0.000 0.558 228 A N 0.778 123.596 122.820 -0.002 0.000 1.969 228 A HA 0.253 4.572 4.320 -0.002 0.000 0.218 228 A C 2.329 179.898 177.584 -0.024 0.000 1.169 228 A CA 1.480 53.511 52.037 -0.011 0.000 0.635 228 A CB -1.619 nan 19.000 nan 0.000 0.810 228 A HN 1.291 nan 8.150 nan 0.000 0.445 229 A N -0.578 122.223 122.820 -0.032 0.000 1.930 229 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 229 A C 2.096 179.599 177.584 -0.134 0.000 1.175 229 A CA 1.624 53.618 52.037 -0.073 0.000 0.627 229 A CB -0.489 18.472 19.000 -0.065 0.000 0.815 229 A HN 0.638 nan 8.150 nan 0.000 0.443 230 Q N -0.792 118.959 119.800 -0.081 0.000 2.172 230 Q HA 0.013 4.351 4.340 -0.002 0.000 0.200 230 Q C 2.301 178.294 176.000 -0.012 0.000 0.964 230 Q CA 1.103 56.824 55.803 -0.136 0.000 0.855 230 Q CB -0.311 28.555 28.738 0.213 0.000 0.918 230 Q HN 0.679 nan 8.270 nan 0.000 0.444 231 A N 0.546 123.390 122.820 0.041 0.000 2.015 231 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 231 A C 1.973 179.570 177.584 0.021 0.000 1.163 231 A CA 1.385 53.464 52.037 0.070 0.000 0.646 231 A CB -0.311 18.712 19.000 0.038 0.000 0.806 231 A HN 0.253 nan 8.150 nan 0.000 0.448 232 Q N 0.963 120.736 119.800 -0.045 0.000 2.079 232 Q HA -0.177 4.162 4.340 -0.002 0.000 0.200 232 Q C 1.923 177.858 176.000 -0.107 0.000 0.974 232 Q CA 2.341 58.104 55.803 -0.066 0.000 0.840 232 Q CB -0.267 28.421 28.738 -0.084 0.000 0.898 232 Q HN 0.769 nan 8.270 nan 0.000 0.430 233 K N -2.259 117.993 120.400 -0.247 0.000 2.314 233 K HA -0.025 4.294 4.320 -0.002 0.000 0.198 233 K C 0.812 177.292 176.600 -0.200 0.000 1.045 233 K CA 0.653 56.731 56.287 -0.348 0.000 0.988 233 K CB 0.086 32.203 32.500 -0.638 0.000 0.783 233 K HN 0.212 nan 8.250 nan 0.000 0.484 234 W N 1.455 122.784 121.300 0.048 0.000 2.714 234 W HA 0.369 5.028 4.660 -0.002 0.000 0.353 234 W C 0.416 176.984 176.519 0.082 0.000 0.999 234 W CA 0.348 57.747 57.345 0.089 0.000 1.629 234 W CB 0.275 29.825 29.460 0.150 0.000 1.106 234 W HN 0.368 nan 8.180 nan 0.000 0.545 235 G N 0.916 109.859 108.800 0.239 0.000 2.660 235 G HA2 0.277 4.236 3.960 -0.002 0.000 0.215 235 G HA3 0.277 4.236 3.960 -0.002 0.000 0.215 235 G C 0.358 175.350 174.900 0.153 0.000 1.345 235 G CA 0.142 45.337 45.100 0.158 0.000 0.877 235 G HN 1.030 nan 8.290 nan 0.000 0.549 236 G N -2.676 106.184 108.800 0.100 0.000 2.484 236 G HA2 0.425 4.384 3.960 -0.002 0.000 0.225 236 G HA3 0.425 4.384 3.960 -0.002 0.000 0.225 236 G C -0.053 174.871 174.900 0.039 0.000 1.250 236 G CA 0.630 45.772 45.100 0.071 0.000 0.926 236 G HN 2.370 nan 8.290 nan 0.000 0.581 237 T N 1.084 115.646 114.554 0.013 0.000 2.890 237 T HA 0.750 5.099 4.350 -0.002 0.000 0.295 237 T C 0.414 175.092 174.700 -0.035 0.000 0.993 237 T CA 0.625 62.720 62.100 -0.009 0.000 0.979 237 T CB 1.424 70.283 68.868 -0.016 0.000 0.967 237 T HN 1.820 nan 8.240 nan 0.000 0.441 238 A N 1.719 124.524 122.820 -0.025 0.000 2.407 238 A HA 0.656 4.975 4.320 -0.002 0.000 0.248 238 A C 1.509 179.063 177.584 -0.051 0.000 1.082 238 A CA 0.426 52.439 52.037 -0.040 0.000 0.785 238 A CB -0.529 18.459 19.000 -0.020 0.000 1.020 238 A HN 1.768 nan 8.150 nan 0.000 0.489 239 G N 0.166 108.924 108.800 -0.070 0.000 2.176 239 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.253 239 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.253 239 G C 0.110 174.968 174.900 -0.071 0.000 0.979 239 G CA 0.478 45.541 45.100 -0.061 0.000 0.641 239 G HN 0.830 nan 8.290 nan 0.000 0.530 240 Q N -0.023 119.715 119.800 -0.103 0.000 2.348 240 Q HA 0.744 5.083 4.340 -0.002 0.000 0.271 240 Q C 0.527 176.422 176.000 -0.174 0.000 1.067 240 Q CA 0.024 55.769 55.803 -0.097 0.000 0.839 240 Q CB 1.851 30.547 28.738 -0.070 0.000 1.354 240 Q HN 0.840 nan 8.270 nan 0.000 0.447 241 A N 1.135 123.890 122.820 -0.108 0.000 2.492 241 A HA 0.112 4.431 4.320 -0.002 0.000 0.236 241 A C 0.442 177.925 177.584 -0.170 0.000 1.078 241 A CA 0.116 52.086 52.037 -0.112 0.000 0.773 241 A CB -0.049 18.963 19.000 0.020 0.000 1.023 241 A HN 0.692 nan 8.150 nan 0.000 0.504 242 F N -0.175 119.773 119.950 -0.003 0.000 2.134 242 F HA -0.027 4.498 4.527 -0.002 0.000 0.299 242 F C 1.116 176.873 175.800 -0.073 0.000 1.097 242 F CA 2.037 60.004 58.000 -0.056 0.000 1.264 242 F CB 0.126 39.048 39.000 -0.129 0.000 1.001 242 F HN 0.514 nan 8.300 nan 0.000 0.479 243 D N -0.771 119.699 120.400 0.117 0.000 2.421 243 D HA 0.211 4.850 4.640 -0.002 0.000 0.254 243 D C 0.606 176.970 176.300 0.108 0.000 1.238 243 D CA -0.292 53.760 54.000 0.086 0.000 0.919 243 D CB 0.737 41.584 40.800 0.078 0.000 1.152 243 D HN 0.003 nan 8.370 nan 0.000 0.552 244 R N 1.686 122.236 120.500 0.084 0.000 2.316 244 R HA 0.064 4.403 4.340 -0.002 0.000 0.202 244 R C 0.770 177.136 176.300 0.110 0.000 1.029 244 R CA 0.517 56.667 56.100 0.084 0.000 1.018 244 R CB 0.134 30.465 30.300 0.052 0.000 0.888 244 R HN 0.348 nan 8.270 nan 0.000 0.471 245 c N -0.107 118.573 118.600 0.132 0.000 2.863 245 c HA 0.179 4.748 4.570 -0.002 0.000 0.284 245 c C -0.158 174.049 174.090 0.195 0.000 1.426 245 c CA -1.136 55.274 56.329 0.136 0.000 1.782 245 c CB -1.308 41.264 42.510 0.104 0.000 2.554 245 c HN 0.360 nan 8.230 nan 0.000 0.566 246 Y N 2.103 122.445 120.300 0.071 0.000 2.802 246 Y HA 0.013 4.562 4.550 -0.002 0.000 0.333 246 Y C 1.246 177.232 175.900 0.144 0.000 1.244 246 Y CA 0.863 58.998 58.100 0.059 0.000 1.558 246 Y CB -0.715 37.736 38.460 -0.015 0.000 1.233 246 Y HN 0.648 nan 8.280 nan 0.000 0.547 247 H N 2.337 121.242 119.070 -0.276 0.000 2.861 247 H HA -0.204 4.351 4.556 -0.002 0.000 0.289 247 H C -0.041 175.222 175.328 -0.109 0.000 1.176 247 H CA 0.459 56.333 56.048 -0.290 0.000 1.146 247 H CB -1.043 28.390 29.762 -0.548 0.000 1.330 247 H HN 0.512 nan 8.280 nan 0.000 0.379 248 S N -0.795 114.958 115.700 0.088 0.000 2.689 248 S HA 0.242 4.711 4.470 -0.002 0.000 0.306 248 S C 1.249 175.885 174.600 0.059 0.000 1.104 248 S CA -0.261 57.980 58.200 0.068 0.000 0.973 248 S CB 1.814 65.061 63.200 0.078 0.000 1.121 248 S HN 0.389 nan 8.310 nan 0.000 0.523 249 S N -0.291 115.436 115.700 0.046 0.000 2.474 249 S HA -0.120 4.349 4.470 -0.002 0.000 0.235 249 S C 1.716 176.343 174.600 0.045 0.000 0.997 249 S CA 1.018 59.242 58.200 0.040 0.000 0.949 249 S CB -1.182 62.037 63.200 0.031 0.000 0.766 249 S HN 0.859 nan 8.310 nan 0.000 0.517 250 c N 0.520 119.151 118.600 0.052 0.000 2.578 250 c HA 0.359 4.928 4.570 -0.002 0.000 0.285 250 c C 0.783 174.910 174.090 0.062 0.000 1.297 250 c CA -0.796 55.563 56.329 0.051 0.000 1.690 250 c CB -1.885 40.654 42.510 0.049 0.000 1.773 250 c HN 0.376 nan 8.230 nan 0.000 0.594 251 D N 2.685 123.130 120.400 0.075 0.000 2.608 251 D HA 0.232 4.871 4.640 -0.002 0.000 0.224 251 D C 0.710 177.051 176.300 0.070 0.000 1.123 251 D CA 0.488 54.541 54.000 0.089 0.000 1.030 251 D CB 0.132 41.005 40.800 0.122 0.000 1.093 251 D HN 0.775 nan 8.370 nan 0.000 0.497 252 S N 0.936 116.668 115.700 0.054 0.000 2.776 252 S HA 0.362 4.831 4.470 -0.002 0.000 0.306 252 S C 1.543 176.162 174.600 0.033 0.000 1.114 252 S CA -0.831 57.392 58.200 0.039 0.000 0.973 252 S CB 0.558 63.776 63.200 0.030 0.000 1.250 252 S HN 0.226 nan 8.310 nan 0.000 0.549 253 L N 1.408 122.643 121.223 0.020 0.000 2.187 253 L HA -0.080 4.259 4.340 -0.002 0.000 0.213 253 L C 2.583 179.463 176.870 0.017 0.000 1.100 253 L CA 1.467 56.316 54.840 0.015 0.000 0.765 253 L CB -0.685 41.376 42.059 0.003 0.000 0.904 253 L HN 0.909 nan 8.230 nan 0.000 0.437 254 S N -2.008 113.703 115.700 0.019 0.000 2.603 254 S HA -0.060 4.409 4.470 -0.002 0.000 0.220 254 S C 1.143 175.759 174.600 0.026 0.000 0.967 254 S CA 0.165 58.377 58.200 0.020 0.000 0.920 254 S CB -0.391 62.820 63.200 0.018 0.000 0.773 254 S HN 0.333 nan 8.310 nan 0.000 0.529 255 N N 1.384 120.104 118.700 0.033 0.000 2.575 255 N HA 0.301 5.040 4.740 -0.002 0.000 0.275 255 N C -1.156 174.377 175.510 0.037 0.000 1.202 255 N CA -0.211 52.864 53.050 0.041 0.000 0.945 255 N CB -0.136 38.387 38.487 0.059 0.000 1.247 255 N HN 0.311 nan 8.380 nan 0.000 0.510 256 I N 0.309 120.895 120.570 0.027 0.000 2.582 256 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 256 I C -0.502 175.624 176.117 0.014 0.000 1.066 256 I CA -0.765 60.548 61.300 0.021 0.000 1.053 256 I CB 1.817 39.830 38.000 0.021 0.000 1.241 256 I HN 0.146 nan 8.210 nan 0.000 0.421 257 N N 4.804 123.508 118.700 0.006 0.000 2.426 257 N HA 0.117 4.856 4.740 -0.002 0.000 0.257 257 N C 0.243 175.763 175.510 0.017 0.000 1.002 257 N CA -0.203 52.853 53.050 0.009 0.000 0.942 257 N CB 1.522 40.007 38.487 -0.004 0.000 1.112 257 N HN 0.397 nan 8.380 nan 0.000 0.499 258 D N 2.307 122.721 120.400 0.023 0.000 2.144 258 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 258 D C 1.279 177.604 176.300 0.041 0.000 0.984 258 D CA 1.570 55.586 54.000 0.025 0.000 0.834 258 D CB 0.073 40.883 40.800 0.018 0.000 0.955 258 D HN 0.565 nan 8.370 nan 0.000 0.465 259 T N 0.401 114.989 114.554 0.056 0.000 2.708 259 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 259 T C 2.002 176.786 174.700 0.139 0.000 1.037 259 T CA 1.498 63.650 62.100 0.087 0.000 1.146 259 T CB -0.282 68.646 68.868 0.100 0.000 0.865 259 T HN 0.192 nan 8.240 nan 0.000 0.435 260 A N 1.205 124.105 122.820 0.132 0.000 1.898 260 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 260 A C 2.239 179.890 177.584 0.112 0.000 1.181 260 A CA 1.206 53.333 52.037 0.149 0.000 0.620 260 A CB -0.810 18.130 19.000 -0.099 0.000 0.819 260 A HN 0.396 nan 8.150 nan 0.000 0.442 261 L N 0.222 121.478 121.223 0.055 0.000 2.046 261 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 261 L C 1.963 178.862 176.870 0.047 0.000 1.077 261 L CA 2.738 57.603 54.840 0.041 0.000 0.747 261 L CB -0.612 41.462 42.059 0.025 0.000 0.896 261 L HN 0.463 nan 8.230 nan 0.000 0.432 262 D N -0.686 119.745 120.400 0.052 0.000 2.097 262 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 262 D C 2.315 178.648 176.300 0.054 0.000 0.989 262 D CA 1.413 55.434 54.000 0.035 0.000 0.827 262 D CB 0.021 40.839 40.800 0.030 0.000 0.966 262 D HN 0.267 nan 8.370 nan 0.000 0.456 263 R N -0.172 120.400 120.500 0.119 0.000 2.083 263 R HA -0.057 4.282 4.340 -0.002 0.000 0.237 263 R C 2.094 178.495 176.300 0.169 0.000 1.137 263 R CA 1.349 57.549 56.100 0.167 0.000 0.951 263 R CB -0.252 30.216 30.300 0.280 0.000 0.851 263 R HN 0.254 nan 8.270 nan 0.000 0.434 264 N N -0.050 118.781 118.700 0.219 0.000 2.270 264 N HA -0.055 4.684 4.740 -0.002 0.000 0.181 264 N C 1.638 177.150 175.510 0.003 0.000 1.016 264 N CA 1.078 54.245 53.050 0.195 0.000 0.870 264 N CB -0.000 38.596 38.487 0.183 0.000 0.979 264 N HN 0.094 nan 8.380 nan 0.000 0.431 265 S N 1.086 116.760 115.700 -0.043 0.000 2.368 265 S HA -0.072 4.397 4.470 -0.002 0.000 0.224 265 S C 1.216 175.719 174.600 -0.162 0.000 1.029 265 S CA 0.895 59.019 58.200 -0.127 0.000 0.988 265 S CB -0.094 63.058 63.200 -0.080 0.000 0.838 265 S HN 0.292 nan 8.310 nan 0.000 0.462 266 D N 1.807 122.118 120.400 -0.148 0.000 2.144 266 D HA 0.030 4.669 4.640 -0.002 0.000 0.200 266 D C 2.077 178.060 176.300 -0.528 0.000 0.978 266 D CA 1.112 54.963 54.000 -0.248 0.000 0.833 266 D CB -0.403 40.323 40.800 -0.122 0.000 0.961 266 D HN 0.385 nan 8.370 nan 0.000 0.470 267 A N 1.049 123.529 122.820 -0.567 0.000 1.930 267 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 267 A C 2.317 179.861 177.584 -0.067 0.000 1.175 267 A CA 1.919 53.561 52.037 -0.659 0.000 0.627 267 A CB -0.630 18.225 19.000 -0.243 0.000 0.815 267 A HN 0.219 nan 8.150 nan 0.000 0.443 268 A N 0.033 122.837 122.820 -0.027 0.000 1.908 268 A HA 0.106 4.425 4.320 -0.002 0.000 0.218 268 A C 2.503 180.092 177.584 0.008 0.000 1.181 268 A CA 2.235 54.262 52.037 -0.016 0.000 0.627 268 A CB -1.021 17.578 19.000 -0.667 0.000 0.818 268 A HN 1.053 nan 8.150 nan 0.000 0.445 269 A N -1.119 121.658 122.820 -0.072 0.000 1.898 269 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 269 A C 2.006 179.609 177.584 0.032 0.000 1.181 269 A CA 2.042 54.095 52.037 0.026 0.000 0.620 269 A CB -0.875 18.035 19.000 -0.151 0.000 0.819 269 A HN 0.787 nan 8.150 nan 0.000 0.442 270 H N 0.008 118.939 119.070 -0.231 0.000 2.353 270 H HA 0.009 4.564 4.556 -0.002 0.000 0.300 270 H C 2.123 177.407 175.328 -0.074 0.000 1.090 270 H CA 2.029 57.951 56.048 -0.210 0.000 1.327 270 H CB -0.199 29.296 29.762 -0.445 0.000 1.383 270 H HN 0.386 nan 8.280 nan 0.000 0.508 271 A N 0.520 123.279 122.820 -0.102 0.000 1.898 271 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 271 A C 2.560 180.073 177.584 -0.119 0.000 1.181 271 A CA 1.495 53.392 52.037 -0.233 0.000 0.620 271 A CB -0.732 17.979 19.000 -0.483 0.000 0.819 271 A HN 0.516 nan 8.150 nan 0.000 0.442 272 I N -2.018 118.572 120.570 0.034 0.000 2.226 272 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 272 I C 2.569 178.731 176.117 0.076 0.000 1.100 272 I CA 1.074 62.415 61.300 0.068 0.000 1.374 272 I CB -0.266 37.834 38.000 0.167 0.000 1.057 272 I HN 0.556 nan 8.210 nan 0.000 0.413 273 W N 1.038 122.248 121.300 -0.151 0.000 2.381 273 W HA -0.162 4.497 4.660 -0.002 0.000 0.301 273 W C 2.653 179.086 176.519 -0.143 0.000 1.205 273 W CA 1.409 58.645 57.345 -0.182 0.000 1.285 273 W CB -0.437 28.810 29.460 -0.354 0.000 1.133 273 W HN 0.137 nan 8.180 nan 0.000 0.521 274 T N 1.250 115.782 114.554 -0.037 0.000 2.737 274 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 274 T C 1.838 176.505 174.700 -0.055 0.000 1.038 274 T CA 1.095 63.129 62.100 -0.109 0.000 1.144 274 T CB -0.535 68.163 68.868 -0.285 0.000 0.866 274 T HN 0.030 nan 8.240 nan 0.000 0.434 275 L N 1.577 122.756 121.223 -0.074 0.000 2.492 275 L HA 0.074 4.413 4.340 -0.002 0.000 0.223 275 L C 2.234 179.083 176.870 -0.035 0.000 1.132 275 L CA 0.590 55.393 54.840 -0.062 0.000 0.850 275 L CB -0.312 41.689 42.059 -0.097 0.000 0.966 275 L HN 0.302 nan 8.230 nan 0.000 0.454 276 S N -2.984 112.707 115.700 -0.014 0.000 2.577 276 S HA 0.183 4.652 4.470 -0.002 0.000 0.219 276 S C 0.799 175.404 174.600 0.008 0.000 0.962 276 S CA -0.561 57.627 58.200 -0.019 0.000 0.921 276 S CB 0.194 63.363 63.200 -0.051 0.000 0.789 276 S HN 0.145 nan 8.310 nan 0.000 0.497 277 S N 0.000 115.724 115.700 0.040 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 277 S CA 0.000 58.233 58.200 0.054 0.000 1.107 277 S CB 0.000 63.253 63.200 0.089 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517