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 2fmx_1_B DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKDXXXXX XXPTLHPTSE DATA SEQUENCE ELTIAGMTFT TFDLGXXXXX XXVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.664 174.600 0.107 0.000 1.055 13 S CA 0.000 58.306 58.200 0.176 0.000 1.107 13 S CB 0.000 63.286 63.200 0.143 0.000 0.593 14 S N 0.372 116.095 115.700 0.038 0.000 2.402 14 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 14 S C 1.829 176.466 174.600 0.061 0.000 1.021 14 S CA 1.239 59.445 58.200 0.009 0.000 0.974 14 S CB -0.436 62.747 63.200 -0.028 0.000 0.800 14 S HN 0.602 nan 8.310 nan 0.000 0.484 15 V N 2.316 122.270 119.914 0.067 0.000 2.261 15 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 15 V C 2.187 178.389 176.094 0.180 0.000 1.047 15 V CA 1.525 63.880 62.300 0.093 0.000 1.015 15 V CB -0.691 31.154 31.823 0.036 0.000 0.642 15 V HN 0.440 nan 8.190 nan 0.000 0.446 16 L N -0.545 120.800 121.223 0.204 0.000 2.083 16 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 16 L C 2.692 179.709 176.870 0.246 0.000 1.083 16 L CA 1.622 56.616 54.840 0.258 0.000 0.752 16 L CB -0.704 41.533 42.059 0.297 0.000 0.899 16 L HN 0.417 nan 8.230 nan 0.000 0.433 17 Q N -0.690 119.236 119.800 0.210 0.000 2.084 17 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 17 Q C 2.165 178.248 176.000 0.138 0.000 0.978 17 Q CA 1.789 57.665 55.803 0.122 0.000 0.844 17 Q CB -0.258 28.457 28.738 -0.039 0.000 0.898 17 Q HN 0.401 nan 8.270 nan 0.000 0.426 18 F N 1.080 121.032 119.950 0.004 0.000 2.171 18 F HA -0.128 4.397 4.527 -0.002 0.000 0.300 18 F C 1.513 177.319 175.800 0.009 0.000 1.090 18 F CA 1.161 59.150 58.000 -0.017 0.000 1.293 18 F CB 0.035 39.005 39.000 -0.049 0.000 1.013 18 F HN -0.047 nan 8.300 nan 0.000 0.486 19 L N -0.327 120.896 121.223 0.001 0.000 2.591 19 L HA 0.232 4.571 4.340 -0.002 0.000 0.228 19 L C 1.777 178.684 176.870 0.062 0.000 1.133 19 L CA 0.603 55.424 54.840 -0.031 0.000 0.880 19 L CB -1.047 41.069 42.059 0.096 0.000 1.033 19 L HN 0.388 nan 8.230 nan 0.000 0.450 20 G N 0.678 109.509 108.800 0.052 0.000 2.143 20 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 20 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 20 G C 0.566 175.530 174.900 0.106 0.000 0.991 20 G CA 0.307 45.443 45.100 0.060 0.000 0.689 20 G HN 0.374 nan 8.290 nan 0.000 0.522 21 L N -0.686 120.636 121.223 0.164 0.000 2.728 21 L HA 0.357 4.695 4.340 -0.002 0.000 0.238 21 L C 1.206 178.172 176.870 0.160 0.000 1.143 21 L CA -0.905 54.032 54.840 0.162 0.000 0.937 21 L CB 0.103 42.297 42.059 0.224 0.000 1.225 21 L HN 0.284 nan 8.230 nan 0.000 0.507 22 Y N 2.553 122.892 120.300 0.066 0.000 2.811 22 Y HA -0.133 4.416 4.550 -0.002 0.000 0.334 22 Y C 1.186 177.108 175.900 0.035 0.000 1.247 22 Y CA 0.159 58.291 58.100 0.053 0.000 1.526 22 Y CB 0.351 38.837 38.460 0.045 0.000 1.284 22 Y HN 0.045 nan 8.280 nan 0.000 0.586 23 K N 1.524 121.546 120.400 -0.630 0.000 3.426 23 K HA -0.269 4.050 4.320 -0.002 0.000 0.315 23 K C -0.441 176.053 176.600 -0.177 0.000 1.293 23 K CA 1.213 57.236 56.287 -0.439 0.000 0.955 23 K CB -1.238 31.047 32.500 -0.359 0.000 1.238 23 K HN 0.766 nan 8.250 nan 0.000 0.441 24 K N 0.475 120.814 120.400 -0.102 0.000 2.098 24 K HA 0.396 4.715 4.320 -0.002 0.000 0.258 24 K C 0.008 176.572 176.600 -0.059 0.000 0.973 24 K CA -0.343 55.911 56.287 -0.054 0.000 0.898 24 K CB 1.313 33.805 32.500 -0.013 0.000 1.057 24 K HN -0.123 nan 8.250 nan 0.000 0.447 25 T N 0.539 115.062 114.554 -0.052 0.000 2.841 25 T HA 0.691 5.040 4.350 -0.002 0.000 0.283 25 T C -0.526 174.141 174.700 -0.054 0.000 1.000 25 T CA -0.682 61.383 62.100 -0.058 0.000 0.977 25 T CB 1.718 70.556 68.868 -0.049 0.000 0.979 25 T HN 0.832 nan 8.240 nan 0.000 0.446 26 G N 1.937 110.691 108.800 -0.078 0.000 2.313 26 G HA2 0.502 4.461 3.960 -0.002 0.000 0.296 26 G HA3 0.502 4.461 3.960 -0.002 0.000 0.296 26 G C -2.289 172.542 174.900 -0.115 0.000 1.356 26 G CA -0.960 44.098 45.100 -0.069 0.000 0.833 26 G HN 0.573 nan 8.290 nan 0.000 0.552 27 K N 0.238 120.596 120.400 -0.070 0.000 2.463 27 K HA 0.640 4.958 4.320 -0.002 0.000 0.255 27 K C -0.743 175.845 176.600 -0.020 0.000 0.942 27 K CA -0.563 55.678 56.287 -0.076 0.000 0.814 27 K CB 2.426 34.927 32.500 0.002 0.000 1.122 27 K HN 0.348 nan 8.250 nan 0.000 0.425 28 L N 2.246 123.434 121.223 -0.057 0.000 2.330 28 L HA 0.655 4.994 4.340 -0.002 0.000 0.271 28 L C -0.657 176.279 176.870 0.110 0.000 1.013 28 L CA -1.386 53.517 54.840 0.105 0.000 0.816 28 L CB 1.903 44.125 42.059 0.273 0.000 1.287 28 L HN 0.320 nan 8.230 nan 0.000 0.435 29 V N 2.245 122.298 119.914 0.233 0.000 2.604 29 V HA 0.538 4.656 4.120 -0.002 0.000 0.305 29 V C -1.158 175.199 176.094 0.438 0.000 1.043 29 V CA -0.354 62.091 62.300 0.241 0.000 0.888 29 V CB 1.823 33.852 31.823 0.343 0.000 0.995 29 V HN 0.398 nan 8.190 nan 0.000 0.429 30 F N 7.199 127.241 119.950 0.153 0.000 2.385 30 F HA 0.643 5.168 4.527 -0.003 0.000 0.360 30 F C 0.157 175.980 175.800 0.039 0.000 1.122 30 F CA -1.128 56.927 58.000 0.091 0.000 1.090 30 F CB 0.901 39.936 39.000 0.058 0.000 1.150 30 F HN 0.285 nan 8.300 nan 0.000 0.472 31 L N 1.650 122.979 121.223 0.176 0.000 2.271 31 L HA 1.033 5.372 4.340 -0.002 0.000 0.265 31 L C 0.385 177.041 176.870 -0.358 0.000 1.013 31 L CA -0.969 53.859 54.840 -0.020 0.000 0.820 31 L CB 2.218 44.316 42.059 0.065 0.000 1.352 31 L HN 0.704 nan 8.230 nan 0.000 0.443 32 G N -0.183 108.322 108.800 -0.491 0.000 2.351 32 G HA2 0.113 4.072 3.960 -0.002 0.000 0.353 32 G HA3 0.113 4.072 3.960 -0.002 0.000 0.353 32 G C -1.399 173.295 174.900 -0.343 0.000 1.358 32 G CA -1.130 43.508 45.100 -0.769 0.000 0.995 32 G HN 0.431 nan 8.290 nan 0.000 0.611 33 L N 0.913 121.987 121.223 -0.248 0.000 2.479 33 L HA 0.262 4.601 4.340 -0.002 0.000 0.270 33 L C 0.939 177.749 176.870 -0.100 0.000 1.236 33 L CA -0.375 54.396 54.840 -0.116 0.000 0.823 33 L CB 0.161 42.190 42.059 -0.051 0.000 1.098 33 L HN 0.833 nan 8.230 nan 0.000 0.500 34 D N 0.589 120.949 120.400 -0.067 0.000 2.382 34 D HA -0.029 4.610 4.640 -0.002 0.000 0.240 34 D C 0.478 176.753 176.300 -0.043 0.000 1.146 34 D CA -0.281 53.688 54.000 -0.052 0.000 0.897 34 D CB 0.567 41.325 40.800 -0.070 0.000 1.197 34 D HN 0.650 nan 8.370 nan 0.000 0.432 35 N N -0.273 118.415 118.700 -0.019 0.000 2.965 35 N HA -0.253 4.486 4.740 -0.002 0.000 0.232 35 N C 0.980 176.479 175.510 -0.018 0.000 0.913 35 N CA 1.642 54.687 53.050 -0.007 0.000 0.981 35 N CB -1.340 37.139 38.487 -0.013 0.000 1.077 35 N HN 0.542 nan 8.380 nan 0.000 0.589 36 A N -0.078 122.715 122.820 -0.045 0.000 2.015 36 A HA 0.423 4.742 4.320 -0.002 0.000 0.219 36 A C 1.873 179.424 177.584 -0.055 0.000 1.163 36 A CA 2.020 54.019 52.037 -0.065 0.000 0.646 36 A CB -0.534 18.385 19.000 -0.134 0.000 0.806 36 A HN 1.567 nan 8.150 nan 0.000 0.448 37 G N -0.694 108.081 108.800 -0.043 0.000 2.148 37 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.157 37 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.157 37 G C 0.770 175.644 174.900 -0.044 0.000 1.012 37 G CA 0.657 45.734 45.100 -0.037 0.000 0.677 37 G HN 0.765 nan 8.290 nan 0.000 0.506 38 K N -0.706 119.679 120.400 -0.026 0.000 2.097 38 K HA 0.015 4.334 4.320 -0.002 0.000 0.205 38 K C 1.977 178.634 176.600 0.095 0.000 1.050 38 K CA 1.745 58.054 56.287 0.037 0.000 0.938 38 K CB -0.403 32.146 32.500 0.082 0.000 0.718 38 K HN 0.140 nan 8.250 nan 0.000 0.442 39 T N 1.211 115.790 114.554 0.041 0.000 2.857 39 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 39 T C 1.757 176.475 174.700 0.029 0.000 1.048 39 T CA 1.799 63.915 62.100 0.025 0.000 1.139 39 T CB -0.329 68.528 68.868 -0.020 0.000 0.874 39 T HN 0.394 nan 8.240 nan 0.000 0.455 40 T N 2.480 117.037 114.554 0.005 0.000 2.788 40 T HA -0.035 4.314 4.350 -0.002 0.000 0.268 40 T C 1.844 176.548 174.700 0.006 0.000 1.044 40 T CA 0.733 62.841 62.100 0.012 0.000 1.139 40 T CB -0.370 68.492 68.868 -0.010 0.000 0.867 40 T HN 0.125 nan 8.240 nan 0.000 0.454 41 L N 0.932 122.120 121.223 -0.057 0.000 2.027 41 L HA 0.106 4.445 4.340 -0.002 0.000 0.206 41 L C 2.150 178.984 176.870 -0.059 0.000 1.074 41 L CA 1.450 56.179 54.840 -0.184 0.000 0.745 41 L CB -0.975 40.906 42.059 -0.297 0.000 0.898 41 L HN 0.131 nan 8.230 nan 0.000 0.433 42 L N -0.576 120.718 121.223 0.119 0.000 2.042 42 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 42 L C 2.634 179.503 176.870 -0.001 0.000 1.076 42 L CA 2.259 57.156 54.840 0.095 0.000 0.749 42 L CB -0.840 41.261 42.059 0.070 0.000 0.893 42 L HN 0.607 nan 8.230 nan 0.000 0.432 43 H N -1.619 117.415 119.070 -0.060 0.000 2.387 43 H HA -0.175 4.381 4.556 0.000 0.000 0.299 43 H C 2.026 177.309 175.328 -0.075 0.000 1.099 43 H CA 1.995 58.004 56.048 -0.065 0.000 1.315 43 H CB 0.059 29.787 29.762 -0.056 0.000 1.380 43 H HN 0.182 nan 8.280 nan 0.000 0.513 44 M N 0.005 119.505 119.600 -0.166 0.000 2.358 44 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 44 M C 1.827 178.003 176.300 -0.207 0.000 1.064 44 M CA 0.986 56.165 55.300 -0.202 0.000 1.093 44 M CB -0.524 32.013 32.600 -0.105 0.000 1.401 44 M HN 0.385 nan 8.290 nan 0.000 0.440 45 L N -0.310 120.782 121.223 -0.219 0.000 2.554 45 L HA -0.041 4.298 4.340 -0.002 0.000 0.226 45 L C 1.384 178.146 176.870 -0.181 0.000 1.137 45 L CA 0.235 54.938 54.840 -0.228 0.000 0.863 45 L CB -0.389 41.448 42.059 -0.371 0.000 0.985 45 L HN 0.316 nan 8.230 nan 0.000 0.451 46 K N -0.342 119.943 120.400 -0.191 0.000 1.966 46 K HA 0.598 4.917 4.320 -0.002 0.000 0.252 46 K C -0.997 175.498 176.600 -0.174 0.000 1.033 46 K CA -0.713 55.489 56.287 -0.142 0.000 1.000 46 K CB 1.060 33.502 32.500 -0.097 0.000 1.778 46 K HN -0.093 nan 8.250 nan 0.000 0.750 56 T N -1.400 113.089 114.554 -0.108 0.000 3.129 56 T HA 0.227 4.576 4.350 -0.002 0.000 0.251 56 T C 0.436 175.064 174.700 -0.119 0.000 1.117 56 T CA 0.158 62.256 62.100 -0.003 0.000 1.034 56 T CB -0.185 68.703 68.868 0.032 0.000 0.968 56 T HN -0.131 nan 8.240 nan 0.000 0.526 57 L N 3.060 124.093 121.223 -0.317 0.000 2.283 57 L HA 0.377 4.716 4.340 -0.002 0.000 0.287 57 L C -0.594 175.982 176.870 -0.489 0.000 1.073 57 L CA -0.191 54.490 54.840 -0.266 0.000 0.822 57 L CB -0.011 41.945 42.059 -0.172 0.000 1.186 57 L HN 0.310 nan 8.230 nan 0.000 0.436 58 H N 2.933 121.994 119.070 -0.015 0.000 2.541 58 H HA 0.377 4.932 4.556 -0.002 0.000 0.246 58 H C -1.975 173.349 175.328 -0.006 0.000 1.341 58 H CA -1.413 54.626 56.048 -0.014 0.000 1.469 58 H CB 0.160 29.916 29.762 -0.010 0.000 1.472 58 H HN 0.486 nan 8.280 nan 0.000 0.503 59 P HA 0.114 nan 4.420 nan 0.000 0.276 59 P C 0.787 178.112 177.300 0.043 0.000 1.252 59 P CA -0.485 62.634 63.100 0.033 0.000 0.802 59 P CB 1.611 33.306 31.700 -0.008 0.000 1.035 60 T N -0.285 114.309 114.554 0.066 0.000 2.714 60 T HA -0.096 4.253 4.350 -0.002 0.000 0.268 60 T C 0.994 175.732 174.700 0.063 0.000 1.036 60 T CA 1.933 64.105 62.100 0.119 0.000 1.148 60 T CB -0.434 68.526 68.868 0.154 0.000 0.856 60 T HN 0.856 nan 8.240 nan 0.000 0.462 61 S N -0.672 114.979 115.700 -0.081 0.000 2.578 61 S HA 0.502 4.971 4.470 -0.002 0.000 0.272 61 S C -2.225 172.225 174.600 -0.250 0.000 1.145 61 S CA -1.243 56.757 58.200 -0.334 0.000 0.835 61 S CB 2.190 64.962 63.200 -0.713 0.000 1.104 61 S HN 0.242 nan 8.310 nan 0.000 0.458 62 E N 0.442 120.461 120.200 -0.301 0.000 2.234 62 E HA 0.487 4.835 4.350 -0.002 0.000 0.266 62 E C -1.273 175.194 176.600 -0.222 0.000 0.877 62 E CA -0.580 55.705 56.400 -0.191 0.000 0.758 62 E CB 2.519 32.141 29.700 -0.130 0.000 1.170 62 E HN 0.692 nan 8.360 nan 0.000 0.415 63 E N 3.591 123.704 120.200 -0.144 0.000 2.238 63 E HA 0.498 4.847 4.350 -0.002 0.000 0.267 63 E C -1.545 175.032 176.600 -0.038 0.000 0.887 63 E CA -0.682 55.651 56.400 -0.111 0.000 0.769 63 E CB 1.709 31.361 29.700 -0.080 0.000 1.187 63 E HN 0.355 nan 8.360 nan 0.000 0.416 64 L N 3.480 124.712 121.223 0.014 0.000 2.410 64 L HA 0.547 4.885 4.340 -0.002 0.000 0.270 64 L C -1.136 175.831 176.870 0.162 0.000 0.983 64 L CA -0.399 54.489 54.840 0.079 0.000 0.822 64 L CB 2.096 44.200 42.059 0.074 0.000 1.285 64 L HN 0.737 nan 8.230 nan 0.000 0.409 65 T N 2.490 117.114 114.554 0.116 0.000 2.824 65 T HA 0.684 5.033 4.350 -0.002 0.000 0.282 65 T C -0.538 174.235 174.700 0.121 0.000 0.993 65 T CA -0.549 61.609 62.100 0.098 0.000 0.967 65 T CB 1.544 70.435 68.868 0.039 0.000 0.960 65 T HN 0.418 nan 8.240 nan 0.000 0.441 66 I N 2.840 123.498 120.570 0.147 0.000 2.497 66 I HA 0.561 4.730 4.170 -0.002 0.000 0.284 66 I C 0.943 177.109 176.117 0.081 0.000 1.060 66 I CA -0.831 60.556 61.300 0.144 0.000 1.071 66 I CB 1.110 39.258 38.000 0.246 0.000 1.216 66 I HN 1.128 nan 8.210 nan 0.000 0.442 67 A N 5.292 128.139 122.820 0.045 0.000 5.236 67 A HA -0.272 4.047 4.320 -0.002 0.000 0.326 67 A C 1.557 179.130 177.584 -0.019 0.000 1.825 67 A CA 1.463 53.504 52.037 0.006 0.000 0.710 67 A CB -1.894 17.100 19.000 -0.010 0.000 1.383 67 A HN 1.061 nan 8.150 nan 0.000 0.386 68 G N -1.977 106.797 108.800 -0.043 0.000 3.042 68 G HA2 0.437 4.395 3.960 -0.002 0.000 0.212 68 G HA3 0.437 4.395 3.960 -0.002 0.000 0.212 68 G C 0.427 175.275 174.900 -0.087 0.000 1.166 68 G CA 0.792 45.857 45.100 -0.058 0.000 0.767 68 G HN 0.460 nan 8.290 nan 0.000 0.546 69 M N 1.090 120.626 119.600 -0.107 0.000 2.363 69 M HA 0.456 4.935 4.480 -0.002 0.000 0.343 69 M C -0.599 175.490 176.300 -0.352 0.000 1.165 69 M CA -0.159 54.978 55.300 -0.270 0.000 1.046 69 M CB 1.336 33.746 32.600 -0.316 0.000 1.648 69 M HN -0.214 nan 8.290 nan 0.000 0.452 70 T N 3.290 117.552 114.554 -0.487 0.000 2.876 70 T HA 0.778 5.127 4.350 -0.002 0.000 0.289 70 T C -1.164 173.196 174.700 -0.566 0.000 1.014 70 T CA -0.317 61.578 62.100 -0.342 0.000 0.986 70 T CB 1.020 69.808 68.868 -0.134 0.000 1.021 70 T HN 0.330 nan 8.240 nan 0.000 0.458 71 F N 1.217 121.088 119.950 -0.132 0.000 2.539 71 F HA 0.592 5.118 4.527 -0.002 0.000 0.318 71 F C 0.433 175.980 175.800 -0.421 0.000 1.135 71 F CA -0.791 57.006 58.000 -0.339 0.000 0.915 71 F CB 2.231 40.956 39.000 -0.458 0.000 1.176 71 F HN 0.356 nan 8.300 nan 0.000 0.440 72 T N 0.598 114.970 114.554 -0.304 0.000 2.893 72 T HA 0.601 4.950 4.350 -0.002 0.000 0.293 72 T C -0.370 174.066 174.700 -0.441 0.000 1.027 72 T CA -0.926 60.953 62.100 -0.368 0.000 0.988 72 T CB 1.859 70.530 68.868 -0.328 0.000 1.043 72 T HN 0.639 nan 8.240 nan 0.000 0.461 73 T N 0.078 114.325 114.554 -0.512 0.000 2.895 73 T HA 0.837 5.186 4.350 -0.002 0.000 0.283 73 T C -0.966 173.370 174.700 -0.607 0.000 1.014 73 T CA -0.721 61.179 62.100 -0.334 0.000 1.037 73 T CB 0.615 69.397 68.868 -0.143 0.000 1.006 73 T HN 0.437 nan 8.240 nan 0.000 0.468 74 F N 0.348 120.267 119.950 -0.051 0.000 2.588 74 F HA 0.350 4.877 4.527 -0.001 0.000 0.314 74 F C -0.497 175.208 175.800 -0.159 0.000 1.134 74 F CA -1.156 56.789 58.000 -0.091 0.000 0.961 74 F CB 2.097 41.047 39.000 -0.084 0.000 1.239 74 F HN 0.506 nan 8.300 nan 0.000 0.448 75 D N 3.713 124.145 120.400 0.053 0.000 2.304 75 D HA 0.488 5.126 4.640 -0.002 0.000 0.250 75 D C -0.220 175.985 176.300 -0.158 0.000 1.107 75 D CA 0.129 54.099 54.000 -0.051 0.000 0.885 75 D CB 1.518 42.311 40.800 -0.012 0.000 1.192 75 D HN 0.319 nan 8.370 nan 0.000 0.436 76 L N 0.824 121.915 121.223 -0.220 0.000 2.332 76 L HA 0.642 4.981 4.340 -0.002 0.000 0.269 76 L C 1.182 177.990 176.870 -0.103 0.000 1.016 76 L CA -0.726 53.950 54.840 -0.273 0.000 0.809 76 L CB 1.349 43.214 42.059 -0.324 0.000 1.280 76 L HN 0.584 nan 8.230 nan 0.000 0.447 86 W N 0.309 121.377 121.300 -0.387 0.000 2.364 86 W HA -0.018 4.640 4.660 -0.002 0.000 0.281 86 W C 1.386 177.701 176.519 -0.340 0.000 1.219 86 W CA 1.612 58.370 57.345 -0.979 0.000 1.220 86 W CB -1.062 27.702 29.460 -1.159 0.000 1.127 86 W HN 0.780 nan 8.180 nan 0.000 0.556 87 K N 0.802 120.567 120.400 -1.059 0.000 2.147 87 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 87 K C 1.663 178.040 176.600 -0.372 0.000 1.049 87 K CA 1.612 57.353 56.287 -0.910 0.000 0.936 87 K CB -0.322 31.630 32.500 -0.914 0.000 0.722 87 K HN 0.039 nan 8.250 nan 0.000 0.446 88 N N 0.172 118.728 118.700 -0.239 0.000 2.443 88 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 88 N C 1.189 176.564 175.510 -0.225 0.000 1.037 88 N CA 1.163 54.090 53.050 -0.206 0.000 0.896 88 N CB -0.096 38.261 38.487 -0.217 0.000 0.959 88 N HN 0.310 nan 8.380 nan 0.000 0.442 89 Y N 0.132 120.362 120.300 -0.116 0.000 2.517 89 Y HA 0.110 4.659 4.550 -0.001 0.000 0.281 89 Y C 1.751 177.662 175.900 0.018 0.000 1.125 89 Y CA -0.122 57.978 58.100 0.001 0.000 1.283 89 Y CB -0.053 38.472 38.460 0.108 0.000 1.042 89 Y HN -0.105 nan 8.280 nan 0.000 0.547 90 L N 1.014 122.298 121.223 0.101 0.000 1.990 90 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 90 L C -0.129 176.774 176.870 0.055 0.000 1.072 90 L CA 2.063 56.955 54.840 0.086 0.000 0.755 90 L CB -2.292 39.771 42.059 0.006 0.000 0.889 90 L HN 0.109 nan 8.230 nan 0.000 0.432 91 P HA -0.213 nan 4.420 nan 0.000 0.217 91 P C 1.088 178.397 177.300 0.013 0.000 1.148 91 P CA 2.149 65.247 63.100 -0.003 0.000 0.828 91 P CB -0.017 31.662 31.700 -0.034 0.000 0.783 92 A N -0.704 122.131 122.820 0.026 0.000 2.218 92 A HA 0.143 4.462 4.320 -0.002 0.000 0.209 92 A C 1.177 178.799 177.584 0.063 0.000 1.168 92 A CA -0.041 52.016 52.037 0.034 0.000 0.804 92 A CB -1.025 17.991 19.000 0.025 0.000 0.834 92 A HN 0.248 nan 8.150 nan 0.000 0.482 93 I N -2.983 117.643 120.570 0.093 0.000 2.720 93 I HA 0.282 4.450 4.170 -0.002 0.000 0.287 93 I C 0.432 176.594 176.117 0.076 0.000 1.090 93 I CA -0.425 60.938 61.300 0.105 0.000 1.384 93 I CB 0.188 38.283 38.000 0.158 0.000 1.420 93 I HN 0.019 nan 8.210 nan 0.000 0.575 94 N N 2.511 121.252 118.700 0.069 0.000 2.227 94 N HA 0.281 5.019 4.740 -0.002 0.000 0.196 94 N C 0.324 175.877 175.510 0.073 0.000 1.142 94 N CA 0.400 53.483 53.050 0.055 0.000 0.887 94 N CB 1.243 39.749 38.487 0.033 0.000 1.022 94 N HN 0.899 nan 8.380 nan 0.000 0.500 95 G N 0.571 109.433 108.800 0.104 0.000 2.732 95 G HA2 0.608 4.567 3.960 -0.002 0.000 0.296 95 G HA3 0.608 4.567 3.960 -0.002 0.000 0.296 95 G C -1.611 173.398 174.900 0.181 0.000 1.448 95 G CA -0.496 44.681 45.100 0.128 0.000 0.911 95 G HN -0.033 nan 8.290 nan 0.000 0.528 96 I N 0.984 121.671 120.570 0.195 0.000 2.465 96 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 96 I C -0.497 175.759 176.117 0.231 0.000 1.014 96 I CA -1.150 60.295 61.300 0.242 0.000 1.093 96 I CB 2.409 40.550 38.000 0.235 0.000 1.267 96 I HN 0.144 nan 8.210 nan 0.000 0.431 97 V N 6.637 126.705 119.914 0.257 0.000 2.334 97 V HA 0.304 4.423 4.120 -0.002 0.000 0.281 97 V C -0.739 175.458 176.094 0.173 0.000 1.016 97 V CA -0.551 61.818 62.300 0.114 0.000 0.832 97 V CB 1.369 33.118 31.823 -0.123 0.000 0.999 97 V HN 0.443 nan 8.190 nan 0.000 0.439 98 F N 6.492 126.463 119.950 0.035 0.000 2.361 98 F HA 0.679 5.206 4.527 -0.000 0.000 0.364 98 F C -0.510 175.300 175.800 0.016 0.000 1.117 98 F CA -0.622 57.406 58.000 0.046 0.000 1.071 98 F CB 1.014 40.060 39.000 0.076 0.000 1.188 98 F HN 0.290 nan 8.300 nan 0.000 0.464 99 L N 6.466 127.487 121.223 -0.336 0.000 2.312 99 L HA 0.561 4.900 4.340 -0.002 0.000 0.281 99 L C -0.633 176.078 176.870 -0.265 0.000 1.070 99 L CA -0.527 54.179 54.840 -0.223 0.000 0.805 99 L CB 1.485 43.427 42.059 -0.196 0.000 1.174 99 L HN 0.321 nan 8.230 nan 0.000 0.434 100 V N 1.337 121.207 119.914 -0.072 0.000 2.540 100 V HA 0.295 4.414 4.120 -0.002 0.000 0.302 100 V C -0.557 175.521 176.094 -0.027 0.000 1.035 100 V CA -0.792 61.505 62.300 -0.005 0.000 0.873 100 V CB 1.907 33.747 31.823 0.028 0.000 0.992 100 V HN 0.657 nan 8.190 nan 0.000 0.428 101 D N 2.886 123.283 120.400 -0.006 0.000 2.374 101 D HA 0.125 4.764 4.640 -0.002 0.000 0.240 101 D C 0.887 177.197 176.300 0.017 0.000 1.229 101 D CA -0.160 53.842 54.000 0.003 0.000 0.895 101 D CB 0.975 41.783 40.800 0.013 0.000 1.046 101 D HN 0.591 nan 8.370 nan 0.000 0.498 102 C N 3.223 122.521 119.300 -0.004 0.000 2.491 102 C HA 0.125 4.583 4.460 -0.002 0.000 0.277 102 C C 2.082 177.108 174.990 0.060 0.000 1.455 102 C CA 0.638 59.647 59.018 -0.015 0.000 1.758 102 C CB -1.404 26.309 27.740 -0.045 0.000 1.745 102 C HN 0.732 nan 8.230 nan 0.000 0.558 103 A N -0.758 122.116 122.820 0.090 0.000 2.308 103 A HA 0.098 4.416 4.320 -0.002 0.000 0.217 103 A C 0.675 178.369 177.584 0.183 0.000 1.216 103 A CA 0.459 52.581 52.037 0.141 0.000 0.864 103 A CB -0.090 18.951 19.000 0.068 0.000 0.902 103 A HN 0.455 nan 8.150 nan 0.000 0.499 104 D N -0.512 119.988 120.400 0.167 0.000 2.505 104 D HA 0.249 4.887 4.640 -0.002 0.000 0.242 104 D C 0.518 176.947 176.300 0.215 0.000 1.136 104 D CA -0.386 53.704 54.000 0.151 0.000 0.954 104 D CB 0.020 40.868 40.800 0.081 0.000 1.002 104 D HN 0.294 nan 8.370 nan 0.000 0.512 105 H N 1.510 120.596 119.070 0.027 0.000 2.352 105 H HA -0.093 4.461 4.556 -0.002 0.000 0.299 105 H C 1.306 176.659 175.328 0.042 0.000 1.097 105 H CA 1.310 57.380 56.048 0.036 0.000 1.311 105 H CB 0.246 30.024 29.762 0.027 0.000 1.377 105 H HN 0.507 nan 8.280 nan 0.000 0.504 106 E N 0.109 120.409 120.200 0.166 0.000 2.333 106 E HA -0.097 4.252 4.350 -0.002 0.000 0.198 106 E C 1.266 177.913 176.600 0.078 0.000 1.007 106 E CA 0.529 56.988 56.400 0.098 0.000 0.845 106 E CB 0.142 29.881 29.700 0.065 0.000 0.766 106 E HN 0.429 nan 8.360 nan 0.000 0.507 107 R N -0.223 120.329 120.500 0.087 0.000 2.472 107 R HA 0.208 4.547 4.340 -0.002 0.000 0.279 107 R C 1.707 178.069 176.300 0.103 0.000 0.953 107 R CA -0.171 55.974 56.100 0.076 0.000 1.088 107 R CB 0.385 30.721 30.300 0.061 0.000 1.197 107 R HN 0.110 nan 8.270 nan 0.000 0.536 108 L N 0.311 121.606 121.223 0.121 0.000 2.046 108 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 108 L C 1.718 178.685 176.870 0.162 0.000 1.077 108 L CA 1.299 56.255 54.840 0.193 0.000 0.747 108 L CB -0.249 41.903 42.059 0.155 0.000 0.896 108 L HN 0.174 nan 8.230 nan 0.000 0.432 109 L N -0.227 121.041 121.223 0.075 0.000 2.056 109 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 109 L C 2.555 179.408 176.870 -0.028 0.000 1.078 109 L CA 1.620 56.460 54.840 0.001 0.000 0.749 109 L CB -0.705 41.358 42.059 0.006 0.000 0.901 109 L HN 0.286 nan 8.230 nan 0.000 0.433 110 E N -1.270 118.940 120.200 0.016 0.000 2.077 110 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 110 E C 2.362 178.980 176.600 0.031 0.000 0.989 110 E CA 1.349 57.759 56.400 0.017 0.000 0.800 110 E CB -0.035 29.684 29.700 0.032 0.000 0.746 110 E HN 0.385 nan 8.360 nan 0.000 0.452 111 S N 0.279 116.029 115.700 0.084 0.000 2.356 111 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 111 S C 1.987 176.597 174.600 0.018 0.000 1.032 111 S CA 1.660 59.982 58.200 0.203 0.000 1.005 111 S CB -0.257 63.172 63.200 0.382 0.000 0.867 111 S HN 0.286 nan 8.310 nan 0.000 0.449 112 K N 0.594 120.763 120.400 -0.385 0.000 2.063 112 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 112 K C 1.952 178.291 176.600 -0.435 0.000 1.048 112 K CA 1.786 57.528 56.287 -0.909 0.000 0.928 112 K CB -0.240 31.713 32.500 -0.912 0.000 0.713 112 K HN 0.512 nan 8.250 nan 0.000 0.442 113 E N 0.132 120.201 120.200 -0.219 0.000 2.110 113 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 113 E C 1.960 178.510 176.600 -0.083 0.000 0.988 113 E CA 0.925 57.250 56.400 -0.126 0.000 0.804 113 E CB 0.084 29.747 29.700 -0.061 0.000 0.745 113 E HN 0.326 nan 8.360 nan 0.000 0.458 114 E N 0.691 120.875 120.200 -0.026 0.000 2.106 114 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 114 E C 2.172 178.736 176.600 -0.059 0.000 0.984 114 E CA 0.491 56.922 56.400 0.051 0.000 0.806 114 E CB -0.212 29.604 29.700 0.194 0.000 0.750 114 E HN 0.170 nan 8.360 nan 0.000 0.458 115 L N 1.888 122.918 121.223 -0.321 0.000 2.056 115 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 115 L C 1.519 178.195 176.870 -0.324 0.000 1.078 115 L CA 1.833 56.277 54.840 -0.660 0.000 0.749 115 L CB -0.442 41.039 42.059 -0.963 0.000 0.901 115 L HN -0.104 nan 8.230 nan 0.000 0.433 116 D N -0.986 119.262 120.400 -0.254 0.000 2.117 116 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 116 D C 2.333 178.585 176.300 -0.079 0.000 0.987 116 D CA 1.542 55.449 54.000 -0.156 0.000 0.829 116 D CB -0.256 40.460 40.800 -0.140 0.000 0.961 116 D HN 0.437 nan 8.370 nan 0.000 0.460 117 S N -0.079 115.595 115.700 -0.043 0.000 2.370 117 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 117 S C 2.153 176.789 174.600 0.060 0.000 1.033 117 S CA 0.754 58.969 58.200 0.026 0.000 1.011 117 S CB -0.292 62.955 63.200 0.079 0.000 0.852 117 S HN 0.187 nan 8.310 nan 0.000 0.457 118 L N 0.576 121.835 121.223 0.060 0.000 2.056 118 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 118 L C 2.627 179.524 176.870 0.044 0.000 1.078 118 L CA 1.344 56.246 54.840 0.104 0.000 0.749 118 L CB -0.400 41.716 42.059 0.095 0.000 0.901 118 L HN 0.395 nan 8.230 nan 0.000 0.433 119 M N -0.857 118.734 119.600 -0.016 0.000 2.549 119 M HA -0.099 4.380 4.480 -0.002 0.000 0.260 119 M C 1.773 178.068 176.300 -0.008 0.000 1.076 119 M CA 1.581 56.869 55.300 -0.019 0.000 1.090 119 M CB -0.465 32.103 32.600 -0.053 0.000 1.418 119 M HN 0.397 nan 8.290 nan 0.000 0.486 120 T N -4.203 110.350 114.554 -0.001 0.000 3.040 120 T HA 0.052 4.401 4.350 -0.002 0.000 0.250 120 T C 0.550 175.253 174.700 0.005 0.000 1.058 120 T CA -0.355 61.744 62.100 -0.002 0.000 0.988 120 T CB -0.079 68.785 68.868 -0.006 0.000 0.993 120 T HN 0.164 nan 8.240 nan 0.000 0.519 121 D N 2.481 122.891 120.400 0.018 0.000 2.349 121 D HA 0.027 4.666 4.640 -0.002 0.000 0.266 121 D C 0.842 177.146 176.300 0.006 0.000 1.293 121 D CA 0.137 54.145 54.000 0.013 0.000 0.926 121 D CB 0.861 41.680 40.800 0.031 0.000 1.090 121 D HN 0.458 nan 8.370 nan 0.000 0.502 122 E N 1.622 121.820 120.200 -0.004 0.000 2.160 122 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 122 E C 1.602 178.199 176.600 -0.006 0.000 0.991 122 E CA 1.114 57.511 56.400 -0.006 0.000 0.810 122 E CB 0.078 29.771 29.700 -0.011 0.000 0.742 122 E HN 0.500 nan 8.360 nan 0.000 0.466 123 T N 1.630 116.177 114.554 -0.011 0.000 2.849 123 T HA -0.122 4.227 4.350 -0.002 0.000 0.270 123 T C 1.646 176.348 174.700 0.004 0.000 1.066 123 T CA 1.238 63.331 62.100 -0.012 0.000 1.130 123 T CB -0.226 68.625 68.868 -0.028 0.000 0.864 123 T HN 0.354 nan 8.240 nan 0.000 0.481 124 I N -2.031 118.549 120.570 0.018 0.000 3.491 124 I HA 0.670 4.839 4.170 -0.002 0.000 0.332 124 I C 1.622 177.755 176.117 0.028 0.000 1.565 124 I CA -0.645 60.675 61.300 0.034 0.000 1.050 124 I CB -0.013 38.026 38.000 0.065 0.000 1.348 124 I HN -0.071 nan 8.210 nan 0.000 0.506 125 A N 1.897 124.725 122.820 0.014 0.000 2.024 125 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 125 A C 1.670 179.255 177.584 0.002 0.000 1.164 125 A CA 1.640 53.681 52.037 0.007 0.000 0.643 125 A CB -0.467 18.534 19.000 0.001 0.000 0.806 125 A HN 0.651 nan 8.150 nan 0.000 0.451 126 N N -0.545 118.156 118.700 0.001 0.000 2.205 126 N HA 0.137 4.876 4.740 -0.002 0.000 0.201 126 N C -0.347 175.155 175.510 -0.014 0.000 1.128 126 N CA 0.070 53.112 53.050 -0.012 0.000 0.867 126 N CB 0.741 39.221 38.487 -0.012 0.000 0.996 126 N HN 0.194 nan 8.380 nan 0.000 0.503 127 V N 3.511 123.431 119.914 0.011 0.000 2.521 127 V HA 0.152 4.271 4.120 -0.002 0.000 0.286 127 V C -2.007 174.100 176.094 0.022 0.000 1.034 127 V CA -1.205 61.111 62.300 0.027 0.000 1.045 127 V CB 0.724 32.585 31.823 0.064 0.000 0.974 127 V HN -0.046 nan 8.190 nan 0.000 0.480 128 P HA 0.238 nan 4.420 nan 0.000 0.268 128 P C -0.561 176.819 177.300 0.133 0.000 1.205 128 P CA 0.203 63.301 63.100 -0.003 0.000 0.771 128 P CB 0.466 32.107 31.700 -0.099 0.000 0.858 129 I N 3.079 123.783 120.570 0.224 0.000 2.447 129 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 129 I C -0.532 175.784 176.117 0.331 0.000 1.023 129 I CA -0.995 60.446 61.300 0.235 0.000 1.083 129 I CB 1.700 39.782 38.000 0.138 0.000 1.245 129 I HN 0.146 nan 8.210 nan 0.000 0.434 130 L N 8.577 129.985 121.223 0.308 0.000 2.272 130 L HA 0.585 4.923 4.340 -0.002 0.000 0.289 130 L C -0.843 176.111 176.870 0.139 0.000 1.032 130 L CA 0.085 55.066 54.840 0.236 0.000 0.810 130 L CB 0.868 43.052 42.059 0.208 0.000 1.205 130 L HN 0.401 nan 8.230 nan 0.000 0.422 131 I N 6.325 126.947 120.570 0.087 0.000 2.321 131 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 131 I C -0.585 175.575 176.117 0.072 0.000 0.998 131 I CA -0.393 60.978 61.300 0.119 0.000 1.227 131 I CB 1.198 39.234 38.000 0.060 0.000 1.368 131 I HN 0.483 nan 8.210 nan 0.000 0.466 132 L N 6.200 127.465 121.223 0.071 0.000 2.265 132 L HA 0.442 4.781 4.340 -0.002 0.000 0.289 132 L C 0.689 177.562 176.870 0.004 0.000 1.033 132 L CA -0.518 54.349 54.840 0.044 0.000 0.814 132 L CB 1.354 43.422 42.059 0.015 0.000 1.203 132 L HN 0.684 nan 8.230 nan 0.000 0.423 133 G N 2.261 111.049 108.800 -0.020 0.000 2.530 133 G HA2 0.117 4.076 3.960 -0.002 0.000 0.313 133 G HA3 0.117 4.076 3.960 -0.002 0.000 0.313 133 G C -0.212 174.677 174.900 -0.018 0.000 0.971 133 G CA -0.285 44.776 45.100 -0.065 0.000 1.237 133 G HN 0.551 nan 8.290 nan 0.000 0.446 134 N N 1.258 119.949 118.700 -0.016 0.000 2.463 134 N HA 0.272 5.011 4.740 -0.002 0.000 0.270 134 N C 0.707 176.222 175.510 0.009 0.000 1.205 134 N CA -0.477 52.577 53.050 0.006 0.000 0.974 134 N CB 0.500 38.980 38.487 -0.012 0.000 1.197 134 N HN 0.496 nan 8.380 nan 0.000 0.504 135 K N 0.311 120.725 120.400 0.023 0.000 3.251 135 K HA -0.141 4.178 4.320 -0.002 0.000 0.282 135 K C 0.919 177.535 176.600 0.027 0.000 1.201 135 K CA 0.812 57.114 56.287 0.025 0.000 0.827 135 K CB -2.138 30.374 32.500 0.020 0.000 1.286 135 K HN 0.656 nan 8.250 nan 0.000 0.503 136 I N -1.337 119.250 120.570 0.028 0.000 2.756 136 I HA -0.198 3.971 4.170 -0.002 0.000 0.262 136 I C 1.915 178.047 176.117 0.025 0.000 1.225 136 I CA 1.625 62.939 61.300 0.024 0.000 1.472 136 I CB -0.394 37.619 38.000 0.022 0.000 1.094 136 I HN 0.185 nan 8.210 nan 0.000 0.454 137 D N 1.599 122.015 120.400 0.028 0.000 2.263 137 D HA -0.169 4.470 4.640 -0.002 0.000 0.208 137 D C 0.791 177.102 176.300 0.020 0.000 0.971 137 D CA 0.532 54.546 54.000 0.023 0.000 0.867 137 D CB -0.312 40.503 40.800 0.025 0.000 0.929 137 D HN 0.405 nan 8.370 nan 0.000 0.492 138 R N 1.808 122.321 120.500 0.022 0.000 2.347 138 R HA 0.111 4.450 4.340 -0.002 0.000 0.304 138 R C -1.236 175.077 176.300 0.022 0.000 1.072 138 R CA -1.216 54.896 56.100 0.020 0.000 0.980 138 R CB 0.712 31.025 30.300 0.023 0.000 0.986 138 R HN 0.114 nan 8.270 nan 0.000 0.448 139 P HA -0.216 nan 4.420 nan 0.000 0.216 139 P C 0.691 178.005 177.300 0.023 0.000 1.150 139 P CA 1.451 64.560 63.100 0.014 0.000 0.843 139 P CB 0.238 31.942 31.700 0.006 0.000 0.787 140 E N 0.038 120.250 120.200 0.021 0.000 2.476 140 E HA 0.128 4.477 4.350 -0.002 0.000 0.191 140 E C 0.499 177.183 176.600 0.139 0.000 1.064 140 E CA -0.224 56.198 56.400 0.036 0.000 0.866 140 E CB -0.579 29.087 29.700 -0.056 0.000 0.952 140 E HN 0.058 nan 8.360 nan 0.000 0.492 141 A N 2.491 125.370 122.820 0.098 0.000 2.511 141 A HA 0.313 4.632 4.320 -0.002 0.000 0.242 141 A C 0.882 178.515 177.584 0.081 0.000 1.069 141 A CA -0.427 51.669 52.037 0.098 0.000 0.763 141 A CB -0.307 18.720 19.000 0.044 0.000 1.001 141 A HN 0.501 nan 8.150 nan 0.000 0.498 142 I N 1.122 121.710 120.570 0.030 0.000 2.882 142 I HA 0.434 4.602 4.170 -0.002 0.000 0.286 142 I C 0.740 176.830 176.117 -0.044 0.000 1.139 142 I CA -0.207 61.068 61.300 -0.042 0.000 1.379 142 I CB 0.745 38.643 38.000 -0.170 0.000 1.410 142 I HN 0.683 nan 8.210 nan 0.000 0.594 143 S N 2.455 118.131 115.700 -0.040 0.000 2.655 143 S HA 0.143 4.612 4.470 -0.002 0.000 0.265 143 S C 0.845 175.400 174.600 -0.075 0.000 1.240 143 S CA -0.124 58.051 58.200 -0.041 0.000 0.986 143 S CB 1.442 64.629 63.200 -0.022 0.000 0.985 143 S HN 0.880 nan 8.310 nan 0.000 0.562 144 E N 0.271 120.424 120.200 -0.078 0.000 2.077 144 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 144 E C 1.963 178.492 176.600 -0.119 0.000 0.989 144 E CA 1.323 57.650 56.400 -0.121 0.000 0.800 144 E CB -0.203 29.423 29.700 -0.122 0.000 0.746 144 E HN 0.867 nan 8.360 nan 0.000 0.452 145 E N 0.482 120.651 120.200 -0.051 0.000 2.110 145 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 145 E C 2.229 178.846 176.600 0.028 0.000 0.988 145 E CA 0.980 57.395 56.400 0.025 0.000 0.804 145 E CB -0.030 29.711 29.700 0.069 0.000 0.745 145 E HN 0.077 nan 8.360 nan 0.000 0.458 146 R N 0.045 120.536 120.500 -0.015 0.000 2.092 146 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 146 R C 2.477 178.737 176.300 -0.067 0.000 1.119 146 R CA 1.006 57.094 56.100 -0.019 0.000 0.970 146 R CB -0.202 30.073 30.300 -0.042 0.000 0.864 146 R HN 0.247 nan 8.270 nan 0.000 0.440 147 L N 1.089 122.223 121.223 -0.148 0.000 2.027 147 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 147 L C 2.067 178.787 176.870 -0.251 0.000 1.074 147 L CA 1.735 56.413 54.840 -0.271 0.000 0.745 147 L CB -0.397 41.443 42.059 -0.366 0.000 0.898 147 L HN 0.064 nan 8.230 nan 0.000 0.433 148 R N -0.374 119.965 120.500 -0.268 0.000 2.091 148 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 148 R C 2.154 178.311 176.300 -0.238 0.000 1.136 148 R CA 1.851 57.708 56.100 -0.405 0.000 0.959 148 R CB -0.382 29.434 30.300 -0.806 0.000 0.856 148 R HN 0.551 nan 8.270 nan 0.000 0.437 149 E N 0.405 120.616 120.200 0.018 0.000 2.031 149 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 149 E C 2.104 178.789 176.600 0.141 0.000 0.994 149 E CA 1.448 57.985 56.400 0.229 0.000 0.800 149 E CB -0.124 29.711 29.700 0.225 0.000 0.752 149 E HN 0.317 nan 8.360 nan 0.000 0.447 150 M N -0.167 119.504 119.600 0.117 0.000 2.149 150 M HA -0.136 4.343 4.480 -0.002 0.000 0.261 150 M C 1.752 178.234 176.300 0.303 0.000 1.064 150 M CA 1.520 56.926 55.300 0.176 0.000 1.102 150 M CB -0.186 32.514 32.600 0.166 0.000 1.369 150 M HN 0.082 nan 8.290 nan 0.000 0.408 151 F N -0.178 119.738 119.950 -0.057 0.000 2.797 151 F HA 0.187 4.712 4.527 -0.003 0.000 0.302 151 F C 1.463 177.222 175.800 -0.069 0.000 1.130 151 F CA -0.100 57.858 58.000 -0.070 0.000 1.387 151 F CB 0.137 39.079 39.000 -0.097 0.000 1.107 151 F HN 0.361 nan 8.300 nan 0.000 0.577 152 G N 1.517 110.386 108.800 0.116 0.000 2.295 152 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.287 152 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.287 152 G C 0.623 175.543 174.900 0.033 0.000 1.055 152 G CA 0.145 45.290 45.100 0.075 0.000 0.922 152 G HN 0.463 nan 8.290 nan 0.000 0.503 153 L N -1.371 119.824 121.223 -0.047 0.000 2.558 153 L HA 0.230 4.569 4.340 -0.002 0.000 0.225 153 L C 1.266 178.045 176.870 -0.152 0.000 1.128 153 L CA -0.374 54.394 54.840 -0.119 0.000 0.868 153 L CB -0.024 41.926 42.059 -0.182 0.000 1.006 153 L HN 0.345 nan 8.230 nan 0.000 0.454 154 Y N 0.783 121.076 120.300 -0.012 0.000 2.721 154 Y HA 0.167 4.716 4.550 -0.002 0.000 0.329 154 Y C 1.587 177.477 175.900 -0.015 0.000 1.211 154 Y CA 1.009 59.097 58.100 -0.020 0.000 1.512 154 Y CB 0.458 38.908 38.460 -0.018 0.000 1.249 154 Y HN 0.239 nan 8.280 nan 0.000 0.549 155 G N 2.250 111.130 108.800 0.132 0.000 2.179 155 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 155 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 155 G C 0.799 175.720 174.900 0.035 0.000 0.977 155 G CA 0.554 45.698 45.100 0.074 0.000 0.641 155 G HN 0.641 nan 8.290 nan 0.000 0.533 156 Q N -0.213 119.594 119.800 0.011 0.000 2.423 156 Q HA 0.126 4.465 4.340 -0.002 0.000 0.231 156 Q C 1.427 177.418 176.000 -0.016 0.000 0.894 156 Q CA 0.845 56.645 55.803 -0.005 0.000 0.938 156 Q CB 0.567 29.295 28.738 -0.016 0.000 1.079 156 Q HN 0.704 nan 8.270 nan 0.000 0.552 157 T N -0.632 113.894 114.554 -0.046 0.000 2.918 157 T HA 0.082 4.431 4.350 -0.002 0.000 0.302 157 T C 1.118 175.816 174.700 -0.003 0.000 1.045 157 T CA 0.117 62.181 62.100 -0.059 0.000 1.114 157 T CB 1.313 70.092 68.868 -0.149 0.000 0.965 157 T HN 0.175 nan 8.240 nan 0.000 0.540 158 T N -1.947 112.638 114.554 0.051 0.000 3.086 158 T HA 0.516 4.865 4.350 -0.002 0.000 0.250 158 T C 1.014 175.808 174.700 0.157 0.000 1.074 158 T CA -0.028 62.142 62.100 0.115 0.000 0.988 158 T CB -0.510 68.456 68.868 0.162 0.000 0.988 158 T HN 1.747 nan 8.240 nan 0.000 0.530 159 G N 1.158 110.021 108.800 0.105 0.000 2.885 159 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.685 159 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.685 159 G C -0.057 174.959 174.900 0.193 0.000 1.216 159 G CA -0.530 44.640 45.100 0.117 0.000 0.790 159 G HN 0.145 nan 8.290 nan 0.000 0.631 160 K N 0.658 121.086 120.400 0.046 0.000 2.305 160 K HA 0.117 4.436 4.320 -0.002 0.000 0.199 160 K C 2.009 178.858 176.600 0.415 0.000 1.047 160 K CA 0.672 57.021 56.287 0.103 0.000 0.976 160 K CB 0.211 32.642 32.500 -0.115 0.000 0.765 160 K HN 0.737 nan 8.250 nan 0.000 0.474 161 G N 0.906 109.874 108.800 0.280 0.000 2.583 161 G HA2 0.024 3.982 3.960 -0.002 0.000 0.275 161 G HA3 0.024 3.982 3.960 -0.002 0.000 0.275 161 G C -0.524 174.530 174.900 0.258 0.000 1.342 161 G CA -0.577 44.666 45.100 0.239 0.000 1.030 161 G HN 0.048 nan 8.290 nan 0.000 0.520 162 S N -1.029 114.755 115.700 0.140 0.000 2.465 162 S HA 0.426 4.895 4.470 -0.002 0.000 0.279 162 S C -0.513 174.126 174.600 0.066 0.000 1.201 162 S CA -0.424 57.811 58.200 0.058 0.000 1.053 162 S CB 1.291 64.498 63.200 0.012 0.000 0.953 162 S HN 0.826 nan 8.310 nan 0.000 0.488 163 V N 4.113 124.066 119.914 0.065 0.000 2.653 163 V HA 0.429 4.548 4.120 -0.002 0.000 0.298 163 V C 0.009 176.178 176.094 0.124 0.000 1.097 163 V CA -0.666 61.697 62.300 0.105 0.000 0.908 163 V CB 1.735 33.656 31.823 0.164 0.000 1.024 163 V HN 0.997 nan 8.190 nan 0.000 0.435 164 S N 6.612 122.358 115.700 0.076 0.000 2.566 164 S HA 0.195 4.664 4.470 -0.002 0.000 0.280 164 S C 1.362 176.070 174.600 0.181 0.000 1.343 164 S CA 0.251 58.508 58.200 0.096 0.000 1.036 164 S CB 0.797 64.025 63.200 0.047 0.000 0.866 164 S HN 1.355 nan 8.310 nan 0.000 0.526 165 L N -0.727 120.629 121.223 0.221 0.000 2.456 165 L HA 0.092 4.431 4.340 -0.002 0.000 0.224 165 L C 2.307 179.222 176.870 0.074 0.000 1.148 165 L CA 1.104 56.032 54.840 0.146 0.000 0.825 165 L CB -0.650 41.478 42.059 0.117 0.000 0.937 165 L HN 0.774 nan 8.230 nan 0.000 0.450 166 K N 1.066 121.507 120.400 0.068 0.000 2.031 166 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 166 K C 1.946 178.572 176.600 0.044 0.000 1.049 166 K CA 1.325 57.638 56.287 0.044 0.000 0.939 166 K CB 0.045 32.567 32.500 0.036 0.000 0.717 166 K HN 0.412 nan 8.250 nan 0.000 0.438 167 E N 0.278 120.511 120.200 0.055 0.000 2.058 167 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 167 E C 0.057 176.689 176.600 0.054 0.000 0.997 167 E CA 0.538 56.970 56.400 0.054 0.000 0.801 167 E CB 0.001 29.740 29.700 0.064 0.000 0.746 167 E HN 0.075 nan 8.360 nan 0.000 0.450 168 L N 1.394 122.656 121.223 0.066 0.000 2.467 168 L HA -0.000 4.338 4.340 -0.002 0.000 0.270 168 L C 0.877 177.765 176.870 0.030 0.000 1.205 168 L CA 0.701 55.572 54.840 0.052 0.000 0.828 168 L CB 0.376 42.464 42.059 0.048 0.000 1.101 168 L HN -0.004 nan 8.230 nan 0.000 0.479 169 N N 1.116 119.829 118.700 0.022 0.000 2.235 169 N HA 0.414 5.153 4.740 -0.002 0.000 0.231 169 N C -0.523 174.990 175.510 0.005 0.000 1.177 169 N CA 0.152 53.210 53.050 0.013 0.000 0.874 169 N CB 1.062 39.558 38.487 0.015 0.000 1.097 169 N HN 0.677 nan 8.380 nan 0.000 0.518 170 A N 0.046 122.865 122.820 -0.001 0.000 2.564 170 A HA 0.521 4.840 4.320 -0.002 0.000 0.288 170 A C -0.426 177.135 177.584 -0.037 0.000 1.164 170 A CA -0.730 51.301 52.037 -0.010 0.000 0.712 170 A CB 1.643 20.644 19.000 0.001 0.000 1.303 170 A HN 0.137 nan 8.150 nan 0.000 0.418 171 R N 0.581 121.059 120.500 -0.037 0.000 2.489 171 R HA 0.280 4.619 4.340 -0.002 0.000 0.287 171 R C -2.518 173.737 176.300 -0.075 0.000 1.053 171 R CA -0.940 55.121 56.100 -0.066 0.000 1.036 171 R CB 0.035 30.317 30.300 -0.030 0.000 0.966 171 R HN 0.318 nan 8.270 nan 0.000 0.432 172 P HA -0.005 nan 4.420 nan 0.000 0.264 172 P C -1.232 176.190 177.300 0.202 0.000 1.193 172 P CA 0.015 63.032 63.100 -0.139 0.000 0.763 172 P CB 0.532 31.710 31.700 -0.871 0.000 0.810 173 L N 3.348 124.765 121.223 0.322 0.000 2.516 173 L HA 0.565 4.904 4.340 -0.002 0.000 0.267 173 L C -1.117 175.746 176.870 -0.013 0.000 0.957 173 L CA -0.098 54.860 54.840 0.196 0.000 0.860 173 L CB 1.649 43.746 42.059 0.062 0.000 1.265 173 L HN 0.161 nan 8.230 nan 0.000 0.403 174 E N 2.869 122.876 120.200 -0.320 0.000 2.413 174 E HA 0.631 4.980 4.350 -0.002 0.000 0.277 174 E C -1.650 174.669 176.600 -0.468 0.000 0.958 174 E CA -0.528 55.500 56.400 -0.620 0.000 0.779 174 E CB 2.840 31.746 29.700 -1.322 0.000 1.278 174 E HN 0.339 nan 8.360 nan 0.000 0.456 175 V N 2.326 121.925 119.914 -0.525 0.000 2.495 175 V HA 0.553 4.672 4.120 -0.002 0.000 0.298 175 V C -0.852 174.912 176.094 -0.551 0.000 1.031 175 V CA -0.567 61.512 62.300 -0.369 0.000 0.871 175 V CB 0.903 32.526 31.823 -0.334 0.000 0.988 175 V HN 0.463 nan 8.190 nan 0.000 0.432 176 F N 3.999 123.830 119.950 -0.199 0.000 2.547 176 F HA 0.647 5.173 4.527 -0.002 0.000 0.316 176 F C 0.022 175.773 175.800 -0.082 0.000 1.121 176 F CA -0.844 57.075 58.000 -0.135 0.000 0.911 176 F CB 2.128 41.067 39.000 -0.101 0.000 1.179 176 F HN 0.224 nan 8.300 nan 0.000 0.443 177 M N 3.498 123.148 119.600 0.083 0.000 2.249 177 M HA 0.540 5.019 4.480 -0.002 0.000 0.351 177 M C -0.135 176.224 176.300 0.098 0.000 1.180 177 M CA -0.547 54.781 55.300 0.047 0.000 1.127 177 M CB 0.744 33.344 32.600 -0.000 0.000 1.546 177 M HN 0.839 nan 8.290 nan 0.000 0.461 178 C N -0.234 119.120 119.300 0.090 0.000 3.321 178 C HA 0.839 5.298 4.460 -0.002 0.000 0.329 178 C C -0.298 174.758 174.990 0.109 0.000 1.394 178 C CA -1.009 58.086 59.018 0.128 0.000 1.291 178 C CB 1.735 29.607 27.740 0.220 0.000 1.606 178 C HN 0.886 nan 8.230 nan 0.000 0.463 179 S N 0.660 116.442 115.700 0.136 0.000 2.653 179 S HA 0.477 4.946 4.470 -0.002 0.000 0.272 179 S C 0.507 175.217 174.600 0.183 0.000 1.221 179 S CA -0.337 57.930 58.200 0.112 0.000 1.149 179 S CB 0.817 64.062 63.200 0.076 0.000 1.029 179 S HN 0.971 nan 8.310 nan 0.000 0.481 180 V N 5.451 125.461 119.914 0.160 0.000 2.332 180 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 180 V C 2.339 178.520 176.094 0.145 0.000 1.055 180 V CA 1.901 64.290 62.300 0.149 0.000 1.038 180 V CB -0.627 31.173 31.823 -0.038 0.000 0.651 180 V HN 0.788 nan 8.190 nan 0.000 0.450 181 L N -0.101 121.173 121.223 0.085 0.000 2.079 181 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 181 L C 2.163 179.076 176.870 0.072 0.000 1.081 181 L CA 1.941 56.821 54.840 0.066 0.000 0.752 181 L CB -0.528 41.555 42.059 0.041 0.000 0.896 181 L HN 0.213 nan 8.230 nan 0.000 0.433 182 K N -0.461 119.986 120.400 0.079 0.000 2.417 182 K HA 0.143 4.462 4.320 -0.002 0.000 0.196 182 K C -0.119 176.517 176.600 0.060 0.000 1.023 182 K CA -0.149 56.172 56.287 0.056 0.000 1.122 182 K CB 0.195 32.720 32.500 0.041 0.000 0.850 182 K HN 0.205 nan 8.250 nan 0.000 0.521 183 R N 1.261 121.844 120.500 0.137 0.000 3.333 183 R HA -0.209 4.130 4.340 -0.002 0.000 0.256 183 R C -0.919 175.342 176.300 -0.065 0.000 1.010 183 R CA 0.659 56.841 56.100 0.137 0.000 0.680 183 R CB -1.982 28.333 30.300 0.024 0.000 1.102 183 R HN 0.372 nan 8.270 nan 0.000 0.440 184 Q N -1.049 118.744 119.800 -0.012 0.000 2.347 184 Q HA 0.493 4.832 4.340 -0.002 0.000 0.271 184 Q C 0.961 176.943 176.000 -0.031 0.000 1.064 184 Q CA -0.150 55.618 55.803 -0.057 0.000 0.800 184 Q CB 2.256 30.995 28.738 0.002 0.000 1.304 184 Q HN 0.291 nan 8.270 nan 0.000 0.438 185 G N 1.150 109.911 108.800 -0.066 0.000 2.363 185 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.238 185 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.238 185 G C 0.578 175.505 174.900 0.045 0.000 1.062 185 G CA 0.926 46.036 45.100 0.016 0.000 0.629 185 G HN 0.783 nan 8.290 nan 0.000 0.514 186 Y N 0.308 120.668 120.300 0.100 0.000 2.395 186 Y HA 0.390 4.939 4.550 -0.001 0.000 0.293 186 Y C 2.465 178.440 175.900 0.125 0.000 1.123 186 Y CA 1.077 59.256 58.100 0.132 0.000 1.227 186 Y CB -1.083 37.483 38.460 0.176 0.000 1.012 186 Y HN 0.292 nan 8.280 nan 0.000 0.552 187 G N 0.811 109.465 108.800 -0.244 0.000 2.440 187 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.218 187 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.218 187 G C 1.560 176.244 174.900 -0.361 0.000 1.154 187 G CA 1.055 45.833 45.100 -0.537 0.000 0.767 187 G HN 0.563 nan 8.290 nan 0.000 0.552 188 E N 0.208 120.247 120.200 -0.267 0.000 2.110 188 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 188 E C 2.634 178.922 176.600 -0.520 0.000 0.988 188 E CA 0.990 57.239 56.400 -0.252 0.000 0.804 188 E CB -0.464 29.179 29.700 -0.095 0.000 0.745 188 E HN 0.346 nan 8.360 nan 0.000 0.458 189 G N -0.076 108.335 108.800 -0.649 0.000 2.402 189 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 189 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 189 G C 1.209 175.947 174.900 -0.270 0.000 1.162 189 G CA 0.472 44.982 45.100 -0.983 0.000 0.777 189 G HN 0.224 nan 8.290 nan 0.000 0.539 190 F N 0.904 120.764 119.950 -0.150 0.000 2.186 190 F HA 0.104 4.630 4.527 -0.002 0.000 0.299 190 F C 2.905 178.689 175.800 -0.027 0.000 1.090 190 F CA 1.065 59.064 58.000 -0.002 0.000 1.307 190 F CB -0.093 38.928 39.000 0.036 0.000 1.019 190 F HN -0.022 nan 8.300 nan 0.000 0.489 191 R N -1.347 119.187 120.500 0.056 0.000 2.115 191 R HA -0.215 4.123 4.340 -0.002 0.000 0.230 191 R C 2.008 178.311 176.300 0.005 0.000 1.111 191 R CA 1.617 57.714 56.100 -0.006 0.000 0.976 191 R CB -0.764 29.490 30.300 -0.076 0.000 0.870 191 R HN 0.463 nan 8.270 nan 0.000 0.445 192 W N 1.221 122.424 121.300 -0.162 0.000 2.378 192 W HA -0.162 4.496 4.660 -0.003 0.000 0.313 192 W C 2.056 178.584 176.519 0.016 0.000 1.197 192 W CA 1.265 58.574 57.345 -0.060 0.000 1.304 192 W CB -0.234 29.202 29.460 -0.040 0.000 1.148 192 W HN -0.072 nan 8.180 nan 0.000 0.494 193 M N 0.805 120.396 119.600 -0.015 0.000 2.229 193 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 193 M C 2.104 178.298 176.300 -0.177 0.000 1.063 193 M CA 2.057 57.214 55.300 -0.239 0.000 1.114 193 M CB -0.416 32.222 32.600 0.063 0.000 1.387 193 M HN 0.131 nan 8.290 nan 0.000 0.420 194 A N 0.909 123.672 122.820 -0.094 0.000 1.978 194 A HA -0.262 4.057 4.320 -0.002 0.000 0.220 194 A C 1.968 179.435 177.584 -0.195 0.000 1.170 194 A CA 1.901 53.901 52.037 -0.063 0.000 0.636 194 A CB -1.037 17.969 19.000 0.009 0.000 0.810 194 A HN 0.835 nan 8.150 nan 0.000 0.448 195 Q N -1.837 117.719 119.800 -0.408 0.000 2.437 195 Q HA -0.135 4.204 4.340 -0.002 0.000 0.210 195 Q C 0.609 176.198 176.000 -0.685 0.000 0.972 195 Q CA 1.483 56.947 55.803 -0.566 0.000 0.903 195 Q CB -0.422 27.865 28.738 -0.751 0.000 0.967 195 Q HN 0.797 nan 8.270 nan 0.000 0.486 196 Y N 0.071 120.241 120.300 -0.218 0.000 2.584 196 Y HA 0.367 4.916 4.550 -0.002 0.000 0.254 196 Y C 0.128 175.964 175.900 -0.107 0.000 1.177 196 Y CA -0.889 57.106 58.100 -0.175 0.000 1.216 196 Y CB 0.949 39.264 38.460 -0.242 0.000 1.172 196 Y HN 0.073 nan 8.280 nan 0.000 0.529 197 I N 0.796 121.363 120.570 -0.006 0.000 2.441 197 I HA 0.187 4.356 4.170 -0.002 0.000 0.295 197 I C 0.290 176.402 176.117 -0.008 0.000 0.994 197 I CA -0.897 60.409 61.300 0.010 0.000 1.144 197 I CB 1.045 39.056 38.000 0.020 0.000 1.314 197 I HN 0.202 nan 8.210 nan 0.000 0.445 198 D N 0.000 120.398 120.400 -0.003 0.000 6.856 198 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 198 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 198 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683