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 1uwx_1_M DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL KKPGETVKLS cKASGYTFTN FGLNWMKQAP GKGLKWMGWI DATA SEQUENCE TYTGESTYAD DFKGRFAFSL ETSASTAYLQ VKNEDTATYF cARGFYYYFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPVXXXX XXSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRGP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.923 176.094 -0.284 0.000 1.182 2 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 2 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 3 Q N 3.417 123.164 119.800 -0.088 0.000 2.340 3 Q HA 0.686 5.027 4.340 0.001 0.000 0.276 3 Q C -1.787 174.240 176.000 0.045 0.000 1.048 3 Q CA -0.772 54.984 55.803 -0.077 0.000 0.832 3 Q CB 3.081 31.797 28.738 -0.036 0.000 1.373 3 Q HN 0.671 nan 8.270 nan 0.000 0.409 4 L N 2.581 123.836 121.223 0.054 0.000 2.280 4 L HA 0.452 4.793 4.340 0.001 0.000 0.287 4 L C -0.509 176.401 176.870 0.066 0.000 1.023 4 L CA -0.385 54.502 54.840 0.079 0.000 0.819 4 L CB 1.596 43.704 42.059 0.081 0.000 1.212 4 L HN 0.515 nan 8.230 nan 0.000 0.420 5 Q N 4.270 124.099 119.800 0.050 0.000 2.341 5 Q HA 0.369 4.710 4.340 0.001 0.000 0.268 5 Q C -1.165 174.868 176.000 0.055 0.000 1.013 5 Q CA -0.599 55.235 55.803 0.050 0.000 0.798 5 Q CB 1.808 30.564 28.738 0.030 0.000 1.253 5 Q HN 0.608 nan 8.270 nan 0.000 0.457 6 Q N 1.170 121.020 119.800 0.084 0.000 2.193 6 Q HA 0.374 4.715 4.340 0.001 0.000 0.246 6 Q C -0.071 175.984 176.000 0.092 0.000 0.959 6 Q CA -0.537 55.331 55.803 0.108 0.000 0.904 6 Q CB 1.736 30.566 28.738 0.154 0.000 1.238 6 Q HN 0.819 nan 8.270 nan 0.000 0.469 7 S N -0.327 115.434 115.700 0.102 0.000 2.641 7 S HA 0.492 4.963 4.470 0.001 0.000 0.261 7 S C 0.420 175.066 174.600 0.077 0.000 1.257 7 S CA -0.601 57.649 58.200 0.083 0.000 0.983 7 S CB 0.591 63.846 63.200 0.091 0.000 0.990 7 S HN 0.701 nan 8.310 nan 0.000 0.572 8 G N 0.019 108.855 108.800 0.061 0.000 2.557 8 G HA2 0.557 4.517 3.960 0.001 0.000 0.292 8 G HA3 0.557 4.517 3.960 0.001 0.000 0.292 8 G C -2.668 172.264 174.900 0.052 0.000 1.237 8 G CA -1.775 43.355 45.100 0.051 0.000 0.978 8 G HN 0.636 nan 8.290 nan 0.000 0.498 9 P HA 0.125 nan 4.420 nan 0.000 0.266 9 P C -0.718 176.612 177.300 0.050 0.000 1.195 9 P CA 0.401 63.530 63.100 0.048 0.000 0.768 9 P CB 0.915 32.633 31.700 0.030 0.000 0.838 10 E N 2.396 122.636 120.200 0.066 0.000 2.222 10 E HA 0.461 4.812 4.350 0.001 0.000 0.267 10 E C -0.526 176.131 176.600 0.094 0.000 0.884 10 E CA -0.757 55.683 56.400 0.067 0.000 0.764 10 E CB 1.965 31.697 29.700 0.054 0.000 1.169 10 E HN 0.396 nan 8.360 nan 0.000 0.413 11 L N 2.531 123.816 121.223 0.103 0.000 2.356 11 L HA 0.537 4.878 4.340 0.001 0.000 0.277 11 L C -0.206 176.748 176.870 0.141 0.000 0.996 11 L CA -0.870 54.070 54.840 0.167 0.000 0.822 11 L CB 1.117 43.301 42.059 0.208 0.000 1.256 11 L HN 0.060 nan 8.230 nan 0.000 0.413 12 K N 2.782 123.264 120.400 0.137 0.000 2.464 12 K HA 0.516 4.836 4.320 0.001 0.000 0.253 12 K C -0.986 175.648 176.600 0.056 0.000 0.933 12 K CA -0.801 55.531 56.287 0.076 0.000 0.801 12 K CB 2.908 35.433 32.500 0.042 0.000 1.271 12 K HN 0.419 nan 8.250 nan 0.000 0.430 13 K N 1.980 122.392 120.400 0.020 0.000 2.118 13 K HA 0.346 4.667 4.320 0.001 0.000 0.264 13 K C -2.309 174.280 176.600 -0.018 0.000 1.000 13 K CA -1.809 54.469 56.287 -0.014 0.000 0.929 13 K CB 0.267 32.752 32.500 -0.025 0.000 1.021 13 K HN 0.195 nan 8.250 nan 0.000 0.463 14 P HA -0.102 nan 4.420 nan 0.000 0.261 14 P C 0.548 177.829 177.300 -0.032 0.000 1.173 14 P CA 1.001 64.085 63.100 -0.028 0.000 0.760 14 P CB 0.345 32.026 31.700 -0.033 0.000 0.783 15 G N 1.785 110.563 108.800 -0.038 0.000 2.213 15 G HA2 -0.215 3.746 3.960 0.001 0.000 0.236 15 G HA3 -0.215 3.746 3.960 0.001 0.000 0.236 15 G C 0.226 175.096 174.900 -0.050 0.000 0.991 15 G CA -0.209 44.864 45.100 -0.045 0.000 0.629 15 G HN 0.527 nan 8.290 nan 0.000 0.517 16 E N 0.167 120.340 120.200 -0.044 0.000 2.385 16 E HA 0.609 4.959 4.350 0.001 0.000 0.254 16 E C -0.020 176.541 176.600 -0.065 0.000 1.228 16 E CA 0.174 56.547 56.400 -0.045 0.000 0.956 16 E CB 0.616 30.299 29.700 -0.027 0.000 1.116 16 E HN 0.129 nan 8.360 nan 0.000 0.507 17 T N 0.546 115.060 114.554 -0.066 0.000 2.856 17 T HA 0.455 4.806 4.350 0.001 0.000 0.283 17 T C -0.855 173.798 174.700 -0.078 0.000 1.008 17 T CA -0.790 61.257 62.100 -0.089 0.000 0.997 17 T CB 1.168 69.981 68.868 -0.092 0.000 0.992 17 T HN 0.255 nan 8.240 nan 0.000 0.454 18 V N 1.162 121.015 119.914 -0.102 0.000 2.667 18 V HA 0.732 4.853 4.120 0.001 0.000 0.308 18 V C -0.321 175.710 176.094 -0.105 0.000 1.048 18 V CA -1.104 61.142 62.300 -0.090 0.000 0.928 18 V CB 1.769 33.528 31.823 -0.105 0.000 1.004 18 V HN 0.824 nan 8.190 nan 0.000 0.444 19 K N 3.563 123.923 120.400 -0.067 0.000 2.545 19 K HA 0.704 5.025 4.320 0.001 0.000 0.252 19 K C -1.486 175.129 176.600 0.025 0.000 0.948 19 K CA -0.673 55.590 56.287 -0.040 0.000 0.827 19 K CB 1.621 34.094 32.500 -0.045 0.000 1.128 19 K HN 0.834 nan 8.250 nan 0.000 0.429 20 L N 1.155 122.382 121.223 0.008 0.000 2.346 20 L HA 0.664 5.004 4.340 0.001 0.000 0.274 20 L C -0.238 176.746 176.870 0.190 0.000 1.007 20 L CA -0.565 54.320 54.840 0.074 0.000 0.818 20 L CB 1.898 43.959 42.059 0.003 0.000 1.284 20 L HN 0.527 nan 8.230 nan 0.000 0.424 21 S N 1.214 117.037 115.700 0.204 0.000 2.654 21 S HA 0.706 5.177 4.470 0.001 0.000 0.283 21 S C -0.385 174.296 174.600 0.136 0.000 1.180 21 S CA -0.659 57.581 58.200 0.067 0.000 1.021 21 S CB 1.650 64.829 63.200 -0.036 0.000 1.018 21 S HN 1.026 nan 8.310 nan 0.000 0.532 22 c N 2.629 121.240 118.600 0.018 0.000 2.547 22 c HA 0.634 5.205 4.570 0.001 0.000 0.327 22 c C -0.525 173.533 174.090 -0.054 0.000 1.076 22 c CA -0.620 55.715 56.329 0.010 0.000 1.390 22 c CB -0.487 41.968 42.510 -0.092 0.000 1.918 22 c HN 1.089 nan 8.230 nan 0.000 0.438 23 K N 4.337 124.713 120.400 -0.039 0.000 2.248 23 K HA 0.732 5.053 4.320 0.001 0.000 0.281 23 K C -0.095 176.509 176.600 0.006 0.000 1.054 23 K CA 0.015 56.270 56.287 -0.054 0.000 0.903 23 K CB 1.079 33.543 32.500 -0.061 0.000 1.077 23 K HN 0.819 nan 8.250 nan 0.000 0.474 24 A N 3.168 126.006 122.820 0.030 0.000 2.305 24 A HA 0.621 4.942 4.320 0.001 0.000 0.322 24 A C -0.864 176.698 177.584 -0.037 0.000 1.187 24 A CA -0.559 51.529 52.037 0.085 0.000 0.825 24 A CB 0.839 19.966 19.000 0.211 0.000 1.164 24 A HN 0.835 nan 8.150 nan 0.000 0.498 25 S N 0.237 115.938 115.700 0.002 0.000 2.618 25 S HA 0.792 5.262 4.470 0.001 0.000 0.277 25 S C 0.502 175.142 174.600 0.067 0.000 1.138 25 S CA -0.016 58.167 58.200 -0.028 0.000 0.844 25 S CB 1.359 64.551 63.200 -0.013 0.000 1.127 25 S HN 2.556 nan 8.310 nan 0.000 0.474 26 G N -0.111 108.725 108.800 0.059 0.000 2.195 26 G HA2 -0.158 3.802 3.960 0.001 0.000 0.246 26 G HA3 -0.158 3.802 3.960 0.001 0.000 0.246 26 G C -0.267 174.799 174.900 0.277 0.000 0.984 26 G CA 0.603 45.793 45.100 0.151 0.000 0.633 26 G HN 1.926 nan 8.290 nan 0.000 0.525 27 Y N -1.271 119.118 120.300 0.149 0.000 2.615 27 Y HA 0.730 5.280 4.550 0.001 0.000 0.341 27 Y C 0.166 176.181 175.900 0.192 0.000 1.089 27 Y CA -0.831 57.384 58.100 0.191 0.000 1.049 27 Y CB 0.467 39.095 38.460 0.281 0.000 1.296 27 Y HN 0.103 nan 8.280 nan 0.000 0.470 28 T N 3.767 118.468 114.554 0.245 0.000 2.793 28 T HA -0.034 4.316 4.350 0.001 0.000 0.289 28 T C 0.588 175.364 174.700 0.126 0.000 0.956 28 T CA 0.263 62.444 62.100 0.135 0.000 1.177 28 T CB -0.198 68.750 68.868 0.134 0.000 0.897 28 T HN 0.671 nan 8.240 nan 0.000 0.533 29 F N 3.938 123.791 119.950 -0.162 0.000 2.120 29 F HA -0.192 4.336 4.527 0.001 0.000 0.300 29 F C 2.518 178.361 175.800 0.071 0.000 1.095 29 F CA 1.983 59.884 58.000 -0.164 0.000 1.249 29 F CB -0.588 38.316 39.000 -0.159 0.000 0.995 29 F HN 0.633 nan 8.300 nan 0.000 0.480 30 T N -2.268 112.318 114.554 0.053 0.000 3.160 30 T HA -0.036 4.315 4.350 0.001 0.000 0.257 30 T C 1.574 176.277 174.700 0.004 0.000 1.147 30 T CA 0.691 62.799 62.100 0.014 0.000 1.064 30 T CB -0.569 68.381 68.868 0.138 0.000 0.949 30 T HN 0.210 nan 8.240 nan 0.000 0.526 31 N N 0.887 119.527 118.700 -0.098 0.000 2.270 31 N HA 0.153 4.894 4.740 0.001 0.000 0.181 31 N C -0.279 174.798 175.510 -0.721 0.000 1.016 31 N CA 0.662 53.419 53.050 -0.489 0.000 0.870 31 N CB -0.071 37.945 38.487 -0.786 0.000 0.979 31 N HN 0.504 nan 8.380 nan 0.000 0.431 32 F N -0.908 119.083 119.950 0.068 0.000 2.576 32 F HA 0.561 5.088 4.527 0.001 0.000 0.313 32 F C 0.995 176.786 175.800 -0.014 0.000 1.078 32 F CA -1.332 56.676 58.000 0.014 0.000 0.921 32 F CB 1.537 40.511 39.000 -0.043 0.000 1.232 32 F HN -0.223 nan 8.300 nan 0.000 0.459 33 G N 1.238 110.179 108.800 0.235 0.000 2.562 33 G HA2 0.638 4.599 3.960 0.001 0.000 0.275 33 G HA3 0.638 4.599 3.960 0.001 0.000 0.275 33 G C -1.334 173.589 174.900 0.039 0.000 1.196 33 G CA -0.615 44.625 45.100 0.233 0.000 0.908 33 G HN 0.555 nan 8.290 nan 0.000 0.524 34 L N 0.994 122.205 121.223 -0.019 0.000 2.362 34 L HA 0.385 4.725 4.340 0.001 0.000 0.275 34 L C -0.394 176.241 176.870 -0.392 0.000 0.998 34 L CA -0.834 53.832 54.840 -0.290 0.000 0.820 34 L CB 1.951 43.806 42.059 -0.339 0.000 1.270 34 L HN 0.468 nan 8.230 nan 0.000 0.415 35 N N 2.029 120.361 118.700 -0.613 0.000 2.370 35 N HA 0.428 5.169 4.740 0.001 0.000 0.303 35 N C -1.589 173.510 175.510 -0.686 0.000 1.103 35 N CA -0.498 52.228 53.050 -0.541 0.000 0.848 35 N CB 2.181 40.309 38.487 -0.598 0.000 1.235 35 N HN 0.392 nan 8.380 nan 0.000 0.496 36 W N 1.827 122.857 121.300 -0.449 0.000 2.587 36 W HA 0.482 5.143 4.660 0.001 0.000 0.324 36 W C -0.125 176.293 176.519 -0.169 0.000 1.040 36 W CA -0.806 56.360 57.345 -0.298 0.000 1.222 36 W CB 1.236 30.459 29.460 -0.395 0.000 1.381 36 W HN 0.109 nan 8.180 nan 0.000 0.483 37 M N 2.758 122.558 119.600 0.333 0.000 2.535 37 M HA 0.492 4.972 4.480 0.001 0.000 0.314 37 M C -0.855 175.647 176.300 0.337 0.000 1.153 37 M CA -1.278 54.227 55.300 0.341 0.000 0.924 37 M CB 1.710 34.610 32.600 0.500 0.000 1.710 37 M HN 0.399 nan 8.290 nan 0.000 0.451 38 K N 1.582 122.090 120.400 0.180 0.000 2.206 38 K HA 0.447 4.767 4.320 0.001 0.000 0.264 38 K C -1.238 175.418 176.600 0.093 0.000 0.967 38 K CA -0.224 56.056 56.287 -0.012 0.000 0.844 38 K CB 1.814 34.321 32.500 0.012 0.000 1.099 38 K HN 0.823 nan 8.250 nan 0.000 0.441 39 Q N 3.170 122.973 119.800 0.006 0.000 2.347 39 Q HA 0.397 4.738 4.340 0.001 0.000 0.265 39 Q C -1.324 174.687 176.000 0.018 0.000 1.024 39 Q CA -0.601 55.264 55.803 0.103 0.000 0.731 39 Q CB 1.729 30.627 28.738 0.266 0.000 1.245 39 Q HN 0.792 nan 8.270 nan 0.000 0.472 40 A N 5.077 127.924 122.820 0.046 0.000 2.386 40 A HA 0.334 4.654 4.320 0.001 0.000 0.248 40 A C -1.751 175.873 177.584 0.067 0.000 1.082 40 A CA -1.021 51.046 52.037 0.050 0.000 0.789 40 A CB -0.092 18.953 19.000 0.076 0.000 1.025 40 A HN 0.703 nan 8.150 nan 0.000 0.490 41 P HA -0.244 nan 4.420 nan 0.000 0.214 41 P C 1.252 178.599 177.300 0.079 0.000 1.099 41 P CA 2.575 65.723 63.100 0.080 0.000 0.976 41 P CB -0.010 31.742 31.700 0.086 0.000 0.774 42 G N -2.100 106.744 108.800 0.074 0.000 3.383 42 G HA2 0.113 4.073 3.960 0.001 0.000 0.251 42 G HA3 0.113 4.073 3.960 0.001 0.000 0.251 42 G C 0.204 175.143 174.900 0.065 0.000 1.203 42 G CA 0.004 45.145 45.100 0.068 0.000 0.852 42 G HN 0.234 nan 8.290 nan 0.000 0.531 43 K N -0.611 119.832 120.400 0.073 0.000 2.354 43 K HA 0.677 4.998 4.320 0.001 0.000 0.238 43 K C 0.812 177.462 176.600 0.082 0.000 1.068 43 K CA -0.281 56.050 56.287 0.075 0.000 0.925 43 K CB 0.860 33.408 32.500 0.081 0.000 1.286 43 K HN 0.038 nan 8.250 nan 0.000 0.500 44 G N -0.134 108.717 108.800 0.085 0.000 2.547 44 G HA2 0.424 4.384 3.960 0.001 0.000 0.291 44 G HA3 0.424 4.384 3.960 0.001 0.000 0.291 44 G C -0.752 174.224 174.900 0.128 0.000 1.211 44 G CA -0.771 44.383 45.100 0.089 0.000 0.950 44 G HN 0.339 nan 8.290 nan 0.000 0.504 45 L N 0.852 122.156 121.223 0.135 0.000 2.367 45 L HA 0.300 4.641 4.340 0.001 0.000 0.275 45 L C 0.050 177.060 176.870 0.233 0.000 1.129 45 L CA -0.290 54.670 54.840 0.200 0.000 0.839 45 L CB 0.842 43.017 42.059 0.194 0.000 1.133 45 L HN 0.155 nan 8.230 nan 0.000 0.453 46 K N 3.228 123.797 120.400 0.282 0.000 2.323 46 K HA 0.190 4.511 4.320 0.001 0.000 0.259 46 K C -1.118 175.710 176.600 0.381 0.000 0.947 46 K CA -0.560 55.928 56.287 0.335 0.000 0.819 46 K CB 1.803 34.521 32.500 0.363 0.000 1.109 46 K HN 0.434 nan 8.250 nan 0.000 0.429 47 W N 5.113 126.553 121.300 0.233 0.000 2.419 47 W HA 0.111 4.771 4.660 0.001 0.000 0.312 47 W C 0.684 177.331 176.519 0.213 0.000 1.323 47 W CA -0.006 57.476 57.345 0.228 0.000 1.293 47 W CB 0.489 30.084 29.460 0.225 0.000 1.324 47 W HN 0.657 nan 8.180 nan 0.000 0.512 48 M N 4.793 124.172 119.600 -0.369 0.000 2.435 48 M HA 0.273 4.753 4.480 0.001 0.000 0.265 48 M C 1.146 177.171 176.300 -0.458 0.000 1.104 48 M CA 1.279 56.234 55.300 -0.575 0.000 1.140 48 M CB -0.089 32.051 32.600 -0.766 0.000 1.372 48 M HN 0.598 nan 8.290 nan 0.000 0.456 49 G N -0.323 107.748 108.800 -1.215 0.000 2.362 49 G HA2 0.186 4.146 3.960 0.001 0.000 0.288 49 G HA3 0.186 4.146 3.960 0.001 0.000 0.288 49 G C -2.561 171.988 174.900 -0.584 0.000 1.305 49 G CA -0.622 43.859 45.100 -1.032 0.000 0.910 49 G HN 0.363 nan 8.290 nan 0.000 0.518 50 W N -0.438 120.698 121.300 -0.273 0.000 3.075 50 W HA 0.837 5.498 4.660 0.001 0.000 0.334 50 W C -1.218 175.260 176.519 -0.067 0.000 1.243 50 W CA -1.058 56.160 57.345 -0.211 0.000 1.170 50 W CB 0.792 30.287 29.460 0.058 0.000 1.452 50 W HN 0.932 nan 8.180 nan 0.000 0.572 51 I N 0.839 121.251 120.570 -0.265 0.000 4.371 51 I HA 0.552 4.722 4.170 0.001 0.000 0.216 51 I C 1.146 177.057 176.117 -0.345 0.000 0.978 51 I CA 0.135 61.217 61.300 -0.364 0.000 1.572 51 I CB 1.834 39.798 38.000 -0.061 0.000 1.275 51 I HN 0.593 nan 8.210 nan 0.000 0.399 52 T N -2.838 111.711 114.554 -0.007 0.000 3.074 52 T HA 0.083 4.434 4.350 0.001 0.000 0.258 52 T C 0.945 175.661 174.700 0.026 0.000 0.891 52 T CA 0.000 62.051 62.100 -0.082 0.000 0.867 52 T CB -0.339 68.276 68.868 -0.422 0.000 1.261 52 T HN 0.555 nan 8.240 nan 0.000 0.537 53 Y N 1.688 121.971 120.300 -0.029 0.000 2.448 53 Y HA 0.328 4.878 4.550 0.001 0.000 0.289 53 Y C 2.249 178.155 175.900 0.010 0.000 1.114 53 Y CA 0.976 59.074 58.100 -0.003 0.000 1.235 53 Y CB 0.536 38.989 38.460 -0.012 0.000 1.045 53 Y HN 0.202 nan 8.280 nan 0.000 0.554 54 T N -1.872 112.776 114.554 0.158 0.000 2.978 54 T HA 0.231 4.581 4.350 0.001 0.000 0.248 54 T C 1.388 176.107 174.700 0.031 0.000 1.018 54 T CA 0.767 62.932 62.100 0.107 0.000 1.026 54 T CB 0.083 69.021 68.868 0.118 0.000 1.032 54 T HN 0.465 nan 8.240 nan 0.000 0.485 55 G N 1.929 110.736 108.800 0.012 0.000 2.205 55 G HA2 -0.237 3.724 3.960 0.001 0.000 0.261 55 G HA3 -0.237 3.724 3.960 0.001 0.000 0.261 55 G C 0.009 174.894 174.900 -0.025 0.000 0.980 55 G CA 0.239 45.346 45.100 0.011 0.000 0.632 55 G HN 0.547 nan 8.290 nan 0.000 0.533 56 E N 1.296 121.454 120.200 -0.071 0.000 2.351 56 E HA 0.434 4.784 4.350 0.001 0.000 0.266 56 E C -0.019 176.424 176.600 -0.263 0.000 1.031 56 E CA 0.105 56.433 56.400 -0.119 0.000 0.911 56 E CB 0.249 29.886 29.700 -0.105 0.000 0.986 56 E HN 0.230 nan 8.360 nan 0.000 0.446 57 S N 2.425 118.004 115.700 -0.202 0.000 2.541 57 S HA 0.364 4.835 4.470 0.001 0.000 0.283 57 S C -0.629 173.721 174.600 -0.416 0.000 1.196 57 S CA -0.635 57.372 58.200 -0.321 0.000 1.062 57 S CB 1.805 64.862 63.200 -0.238 0.000 1.009 57 S HN 0.435 nan 8.310 nan 0.000 0.502 58 T N 3.230 117.470 114.554 -0.523 0.000 2.812 58 T HA 0.459 4.810 4.350 0.001 0.000 0.282 58 T C -1.370 173.172 174.700 -0.263 0.000 0.990 58 T CA -0.337 61.626 62.100 -0.229 0.000 0.960 58 T CB 0.364 69.294 68.868 0.104 0.000 0.948 58 T HN 0.414 nan 8.240 nan 0.000 0.438 59 Y N 1.481 121.855 120.300 0.123 0.000 2.341 59 Y HA 0.606 5.156 4.550 0.001 0.000 0.337 59 Y C 0.745 176.767 175.900 0.204 0.000 1.014 59 Y CA -1.176 56.975 58.100 0.086 0.000 1.111 59 Y CB 0.909 39.356 38.460 -0.022 0.000 1.194 59 Y HN 0.822 nan 8.280 nan 0.000 0.462 60 A N 1.925 124.968 122.820 0.372 0.000 2.466 60 A HA 0.029 4.349 4.320 0.001 0.000 0.238 60 A C 0.942 178.719 177.584 0.322 0.000 1.074 60 A CA -0.222 52.084 52.037 0.450 0.000 0.774 60 A CB 0.163 19.503 19.000 0.567 0.000 1.015 60 A HN 0.889 nan 8.150 nan 0.000 0.498 61 D N 0.314 120.854 120.400 0.234 0.000 2.190 61 D HA -0.126 4.515 4.640 0.001 0.000 0.200 61 D C 0.772 177.076 176.300 0.007 0.000 0.992 61 D CA 1.774 55.846 54.000 0.119 0.000 0.854 61 D CB 0.007 40.865 40.800 0.096 0.000 0.936 61 D HN 0.582 nan 8.370 nan 0.000 0.462 62 D N -1.261 119.083 120.400 -0.093 0.000 2.349 62 D HA -0.012 4.628 4.640 0.001 0.000 0.224 62 D C 0.200 175.989 176.300 -0.852 0.000 1.029 62 D CA 0.264 53.986 54.000 -0.464 0.000 0.879 62 D CB 0.087 40.497 40.800 -0.649 0.000 0.906 62 D HN 0.295 nan 8.370 nan 0.000 0.528 63 F N 0.372 120.267 119.950 -0.092 0.000 2.790 63 F HA 0.246 4.774 4.527 0.001 0.000 0.371 63 F C 0.382 176.134 175.800 -0.080 0.000 1.293 63 F CA -0.636 57.171 58.000 -0.322 0.000 1.205 63 F CB 0.646 39.312 39.000 -0.556 0.000 1.047 63 F HN -0.486 nan 8.300 nan 0.000 0.510 64 K N 0.498 120.946 120.400 0.079 0.000 2.183 64 K HA 0.703 5.023 4.320 0.001 0.000 0.274 64 K C 0.682 177.299 176.600 0.028 0.000 1.009 64 K CA 0.132 56.415 56.287 -0.007 0.000 0.888 64 K CB 1.858 34.362 32.500 0.006 0.000 1.078 64 K HN 0.355 nan 8.250 nan 0.000 0.459 65 G N 2.673 111.437 108.800 -0.060 0.000 2.698 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.200 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.200 65 G C 0.668 175.500 174.900 -0.114 0.000 2.083 65 G CA -0.589 44.475 45.100 -0.060 0.000 1.629 65 G HN 0.554 nan 8.290 nan 0.000 0.565 66 R N 0.138 120.567 120.500 -0.117 0.000 2.310 66 R HA 0.378 4.719 4.340 0.001 0.000 0.202 66 R C -0.261 175.696 176.300 -0.572 0.000 0.933 66 R CA 0.227 56.093 56.100 -0.391 0.000 1.054 66 R CB 0.041 30.015 30.300 -0.544 0.000 0.985 66 R HN 0.272 nan 8.270 nan 0.000 0.489 67 F N 0.434 120.252 119.950 -0.219 0.000 2.458 67 F HA 0.555 5.083 4.527 0.001 0.000 0.336 67 F C 0.034 175.568 175.800 -0.443 0.000 1.114 67 F CA -1.155 56.693 58.000 -0.254 0.000 0.987 67 F CB 1.853 40.775 39.000 -0.130 0.000 1.130 67 F HN -0.195 nan 8.300 nan 0.000 0.458 68 A N 4.372 127.112 122.820 -0.133 0.000 2.402 68 A HA 0.731 5.051 4.320 0.001 0.000 0.291 68 A C -1.319 176.315 177.584 0.083 0.000 1.051 68 A CA -0.541 51.442 52.037 -0.090 0.000 0.716 68 A CB 0.421 19.372 19.000 -0.081 0.000 1.223 68 A HN 0.677 nan 8.150 nan 0.000 0.425 69 F N 2.019 122.112 119.950 0.238 0.000 2.379 69 F HA 0.658 5.185 4.527 0.001 0.000 0.332 69 F C 1.133 177.027 175.800 0.157 0.000 1.096 69 F CA -0.120 57.966 58.000 0.145 0.000 1.105 69 F CB 2.129 41.201 39.000 0.120 0.000 1.189 69 F HN 0.718 nan 8.300 nan 0.000 0.515 70 S N 1.867 117.821 115.700 0.422 0.000 2.688 70 S HA 0.803 5.273 4.470 0.001 0.000 0.275 70 S C -1.477 173.360 174.600 0.396 0.000 1.175 70 S CA -1.048 57.347 58.200 0.326 0.000 0.818 70 S CB 2.083 65.412 63.200 0.216 0.000 1.157 70 S HN 0.553 nan 8.310 nan 0.000 0.482 71 L N 0.601 122.020 121.223 0.327 0.000 2.401 71 L HA 0.668 5.009 4.340 0.001 0.000 0.266 71 L C -0.968 176.072 176.870 0.283 0.000 0.991 71 L CA -0.473 54.561 54.840 0.323 0.000 0.818 71 L CB 2.192 44.411 42.059 0.267 0.000 1.321 71 L HN 0.970 nan 8.230 nan 0.000 0.413 72 E N 0.693 121.044 120.200 0.252 0.000 2.346 72 E HA 0.231 4.582 4.350 0.001 0.000 0.239 72 E C 0.062 176.617 176.600 -0.074 0.000 0.943 72 E CA -0.303 56.174 56.400 0.129 0.000 0.751 72 E CB 1.355 31.195 29.700 0.234 0.000 1.241 72 E HN 0.578 nan 8.360 nan 0.000 0.423 73 T N 1.331 115.858 114.554 -0.044 0.000 2.833 73 T HA -0.178 4.173 4.350 0.001 0.000 0.269 73 T C 1.749 176.324 174.700 -0.208 0.000 1.054 73 T CA 1.725 63.759 62.100 -0.111 0.000 1.135 73 T CB -0.084 68.815 68.868 0.053 0.000 0.869 73 T HN 0.556 nan 8.240 nan 0.000 0.466 74 S N 1.398 117.021 115.700 -0.129 0.000 2.428 74 S HA 0.172 4.643 4.470 0.001 0.000 0.230 74 S C 1.973 176.479 174.600 -0.157 0.000 1.014 74 S CA 0.596 58.727 58.200 -0.116 0.000 0.957 74 S CB -0.228 62.934 63.200 -0.064 0.000 0.784 74 S HN 0.441 nan 8.310 nan 0.000 0.499 75 A N 0.612 123.320 122.820 -0.187 0.000 2.415 75 A HA 0.618 4.938 4.320 0.001 0.000 0.248 75 A C 0.983 178.353 177.584 -0.357 0.000 1.299 75 A CA 0.169 52.089 52.037 -0.196 0.000 0.899 75 A CB -0.703 18.237 19.000 -0.101 0.000 0.997 75 A HN 0.537 nan 8.150 nan 0.000 0.506 76 S N 0.161 115.483 115.700 -0.631 0.000 3.486 76 S HA -0.137 4.334 4.470 0.001 0.000 0.371 76 S C 0.231 174.219 174.600 -1.021 0.000 1.001 76 S CA 1.225 58.706 58.200 -1.199 0.000 1.164 76 S CB -1.622 61.229 63.200 -0.581 0.000 0.911 76 S HN 0.747 nan 8.310 nan 0.000 0.472 77 T N 1.296 115.375 114.554 -0.791 0.000 2.861 77 T HA 0.723 5.073 4.350 0.001 0.000 0.287 77 T C 0.023 174.585 174.700 -0.230 0.000 1.003 77 T CA 0.056 61.906 62.100 -0.416 0.000 0.977 77 T CB 1.900 70.509 68.868 -0.433 0.000 0.996 77 T HN 0.494 nan 8.240 nan 0.000 0.448 78 A N 2.670 125.436 122.820 -0.090 0.000 2.320 78 A HA 0.873 5.194 4.320 0.001 0.000 0.334 78 A C -1.597 175.972 177.584 -0.025 0.000 1.147 78 A CA -0.654 51.436 52.037 0.088 0.000 0.820 78 A CB 0.746 19.875 19.000 0.214 0.000 1.218 78 A HN 0.816 nan 8.150 nan 0.000 0.482 79 Y N -0.013 120.512 120.300 0.376 0.000 2.462 79 Y HA 0.560 5.111 4.550 0.001 0.000 0.346 79 Y C -0.395 175.555 175.900 0.082 0.000 0.976 79 Y CA -0.794 57.456 58.100 0.249 0.000 1.044 79 Y CB 2.162 40.691 38.460 0.116 0.000 1.230 79 Y HN 0.635 nan 8.280 nan 0.000 0.455 80 L N 3.280 124.384 121.223 -0.198 0.000 2.313 80 L HA 0.574 4.914 4.340 0.001 0.000 0.283 80 L C -0.859 175.871 176.870 -0.233 0.000 1.013 80 L CA -0.367 54.175 54.840 -0.498 0.000 0.816 80 L CB 1.568 42.757 42.059 -1.450 0.000 1.236 80 L HN 0.761 nan 8.230 nan 0.000 0.419 81 Q N 3.811 123.541 119.800 -0.118 0.000 2.348 81 Q HA 0.876 5.216 4.340 0.001 0.000 0.271 81 Q C -1.623 174.257 176.000 -0.199 0.000 1.067 81 Q CA -0.769 54.951 55.803 -0.138 0.000 0.839 81 Q CB 2.243 30.923 28.738 -0.097 0.000 1.354 81 Q HN 0.742 nan 8.270 nan 0.000 0.447 82 V N -0.049 119.808 119.914 -0.095 0.000 3.108 82 V HA 0.661 4.781 4.120 0.001 0.000 0.287 82 V C -1.675 174.404 176.094 -0.025 0.000 1.436 82 V CA -1.043 61.218 62.300 -0.064 0.000 1.001 82 V CB 1.671 33.470 31.823 -0.040 0.000 1.141 82 V HN 0.910 nan 8.190 nan 0.000 0.443 83 K N 1.538 121.942 120.400 0.007 0.000 2.372 83 K HA 0.604 4.924 4.320 0.001 0.000 0.251 83 K C 0.151 176.781 176.600 0.049 0.000 1.055 83 K CA -0.845 55.454 56.287 0.020 0.000 0.879 83 K CB 1.088 33.597 32.500 0.015 0.000 1.384 83 K HN 0.420 nan 8.250 nan 0.000 0.465 84 N N 1.511 120.233 118.700 0.037 0.000 2.184 84 N HA -0.229 4.512 4.740 0.001 0.000 0.190 84 N C 1.379 176.935 175.510 0.077 0.000 1.011 84 N CA 1.987 55.063 53.050 0.045 0.000 0.867 84 N CB -0.154 38.345 38.487 0.021 0.000 0.993 84 N HN 0.743 nan 8.380 nan 0.000 0.433 85 E N 0.019 120.273 120.200 0.090 0.000 2.347 85 E HA -0.117 4.234 4.350 0.001 0.000 0.196 85 E C 0.099 176.812 176.600 0.188 0.000 1.008 85 E CA 0.849 57.322 56.400 0.121 0.000 0.852 85 E CB -0.049 29.718 29.700 0.111 0.000 0.783 85 E HN 0.252 nan 8.360 nan 0.000 0.505 86 D N 1.253 121.778 120.400 0.208 0.000 2.349 86 D HA -0.012 4.629 4.640 0.001 0.000 0.215 86 D C 0.024 176.515 176.300 0.317 0.000 1.016 86 D CA 0.452 54.643 54.000 0.317 0.000 0.870 86 D CB 0.148 41.099 40.800 0.252 0.000 0.917 86 D HN 0.025 nan 8.370 nan 0.000 0.524 87 T N 1.693 116.371 114.554 0.207 0.000 2.754 87 T HA 0.428 4.778 4.350 0.001 0.000 0.282 87 T C 0.189 174.972 174.700 0.138 0.000 0.923 87 T CA 0.048 62.256 62.100 0.179 0.000 1.164 87 T CB 0.366 69.315 68.868 0.135 0.000 0.873 87 T HN 0.156 nan 8.240 nan 0.000 0.537 88 A N 3.566 126.453 122.820 0.111 0.000 2.483 88 A HA 0.677 4.998 4.320 0.001 0.000 0.294 88 A C -0.436 177.057 177.584 -0.151 0.000 1.077 88 A CA -0.983 51.010 52.037 -0.074 0.000 0.633 88 A CB 0.899 19.742 19.000 -0.261 0.000 1.318 88 A HN 0.492 nan 8.150 nan 0.000 0.455 89 T N 0.864 115.258 114.554 -0.268 0.000 2.867 89 T HA 0.647 4.997 4.350 0.001 0.000 0.282 89 T C -1.431 172.936 174.700 -0.556 0.000 1.000 89 T CA 0.324 62.246 62.100 -0.296 0.000 1.042 89 T CB 0.352 69.065 68.868 -0.258 0.000 0.973 89 T HN 0.354 nan 8.240 nan 0.000 0.465 90 Y N 1.580 121.747 120.300 -0.221 0.000 2.364 90 Y HA 0.616 5.166 4.550 0.001 0.000 0.340 90 Y C -0.528 175.293 175.900 -0.132 0.000 0.975 90 Y CA -1.203 56.864 58.100 -0.055 0.000 1.089 90 Y CB 1.214 39.719 38.460 0.075 0.000 1.192 90 Y HN 0.544 nan 8.280 nan 0.000 0.454 91 F N 2.140 122.369 119.950 0.465 0.000 2.520 91 F HA 0.576 5.103 4.527 0.001 0.000 0.322 91 F C 0.043 175.926 175.800 0.139 0.000 1.103 91 F CA -1.174 57.034 58.000 0.347 0.000 0.926 91 F CB 1.183 40.438 39.000 0.425 0.000 1.154 91 F HN 0.550 nan 8.300 nan 0.000 0.453 92 c N 1.316 119.898 118.600 -0.029 0.000 2.351 92 c HA 0.987 5.558 4.570 0.001 0.000 0.359 92 c C -0.122 173.668 174.090 -0.500 0.000 1.193 92 c CA -0.648 55.261 56.329 -0.698 0.000 2.270 92 c CB 0.408 42.190 42.510 -1.213 0.000 2.369 92 c HN 1.092 nan 8.230 nan 0.000 0.553 93 A N 2.250 124.617 122.820 -0.755 0.000 2.517 93 A HA 0.726 5.046 4.320 0.001 0.000 0.297 93 A C -0.569 176.543 177.584 -0.787 0.000 1.050 93 A CA -0.595 50.906 52.037 -0.893 0.000 0.694 93 A CB 0.907 18.910 19.000 -1.663 0.000 1.277 93 A HN 1.049 nan 8.150 nan 0.000 0.400 94 R N 1.538 121.728 120.500 -0.517 0.000 2.347 94 R HA 0.410 4.751 4.340 0.001 0.000 0.304 94 R C 0.485 176.520 176.300 -0.442 0.000 1.072 94 R CA 0.442 56.320 56.100 -0.370 0.000 0.980 94 R CB 0.652 30.818 30.300 -0.223 0.000 0.986 94 R HN 0.925 nan 8.270 nan 0.000 0.448 95 G N 4.697 113.265 108.800 -0.387 0.000 2.391 95 G HA2 0.113 4.073 3.960 0.001 0.000 0.305 95 G HA3 0.113 4.073 3.960 0.001 0.000 0.305 95 G C -0.821 174.057 174.900 -0.036 0.000 1.072 95 G CA -0.492 44.472 45.100 -0.226 0.000 1.016 95 G HN 0.599 nan 8.290 nan 0.000 0.418 96 F N 4.750 124.608 119.950 -0.153 0.000 2.434 96 F HA 0.564 5.091 4.527 0.001 0.000 0.358 96 F C -0.465 175.397 175.800 0.104 0.000 1.136 96 F CA -0.525 57.348 58.000 -0.211 0.000 1.157 96 F CB 0.091 38.901 39.000 -0.316 0.000 1.167 96 F HN 0.462 nan 8.300 nan 0.000 0.539 97 Y N 5.906 125.992 120.300 -0.356 0.000 2.641 97 Y HA 0.499 5.050 4.550 0.001 0.000 0.333 97 Y C -1.858 174.005 175.900 -0.062 0.000 1.174 97 Y CA -1.455 56.474 58.100 -0.284 0.000 1.057 97 Y CB 1.151 39.508 38.460 -0.172 0.000 1.322 97 Y HN 0.528 nan 8.280 nan 0.000 0.457 98 Y N 0.275 120.030 120.300 -0.909 0.000 2.713 98 Y HA 0.319 4.869 4.550 0.001 0.000 0.335 98 Y C -1.109 174.435 175.900 -0.594 0.000 1.222 98 Y CA -1.820 55.972 58.100 -0.514 0.000 1.061 98 Y CB 0.239 38.493 38.460 -0.342 0.000 1.314 98 Y HN 0.586 nan 8.280 nan 0.000 0.453 99 Y N 2.472 122.690 120.300 -0.136 0.000 2.769 99 Y HA 0.244 4.795 4.550 0.001 0.000 0.368 99 Y C -0.946 174.903 175.900 -0.085 0.000 1.130 99 Y CA -0.545 57.493 58.100 -0.103 0.000 1.435 99 Y CB -0.978 37.465 38.460 -0.030 0.000 1.474 99 Y HN 0.418 nan 8.280 nan 0.000 0.464 100 F N 1.452 121.404 119.950 0.004 0.000 2.334 100 F HA 0.160 4.688 4.527 0.001 0.000 0.367 100 F C 0.696 176.523 175.800 0.046 0.000 1.115 100 F CA -1.099 56.875 58.000 -0.045 0.000 1.116 100 F CB 0.877 39.805 39.000 -0.120 0.000 1.230 100 F HN 0.211 nan 8.300 nan 0.000 0.484 101 D N 1.642 122.060 120.400 0.030 0.000 2.214 101 D HA -0.103 4.537 4.640 0.001 0.000 0.217 101 D C -0.042 176.256 176.300 -0.003 0.000 0.973 101 D CA 1.050 54.962 54.000 -0.147 0.000 0.880 101 D CB -0.326 40.121 40.800 -0.588 0.000 1.031 101 D HN 0.133 nan 8.370 nan 0.000 0.468 102 Y N -0.383 119.937 120.300 0.034 0.000 2.320 102 Y HA 0.419 4.970 4.550 0.001 0.000 0.334 102 Y C -0.394 175.540 175.900 0.057 0.000 1.055 102 Y CA -1.619 56.529 58.100 0.080 0.000 1.143 102 Y CB 0.582 39.034 38.460 -0.013 0.000 1.193 102 Y HN -0.045 nan 8.280 nan 0.000 0.477 103 W N 1.194 122.589 121.300 0.159 0.000 2.666 103 W HA 0.659 5.319 4.660 0.001 0.000 0.334 103 W C 0.497 177.082 176.519 0.109 0.000 1.051 103 W CA -1.229 56.172 57.345 0.093 0.000 1.224 103 W CB 1.491 30.976 29.460 0.041 0.000 1.405 103 W HN 0.719 nan 8.180 nan 0.000 0.513 104 G N 1.728 110.704 108.800 0.293 0.000 2.684 104 G HA2 0.120 4.081 3.960 0.001 0.000 0.255 104 G HA3 0.120 4.081 3.960 0.001 0.000 0.255 104 G C 0.743 175.871 174.900 0.380 0.000 1.219 104 G CA -0.337 44.919 45.100 0.260 0.000 0.901 104 G HN 0.562 nan 8.290 nan 0.000 0.548 105 Q N -0.011 119.957 119.800 0.281 0.000 2.451 105 Q HA 0.228 4.569 4.340 0.001 0.000 0.206 105 Q C 0.847 177.052 176.000 0.342 0.000 0.947 105 Q CA 0.955 56.927 55.803 0.280 0.000 0.937 105 Q CB -0.291 28.547 28.738 0.166 0.000 1.025 105 Q HN 1.842 nan 8.270 nan 0.000 0.511 106 G N 0.827 109.801 108.800 0.289 0.000 2.719 106 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 106 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 106 G C -0.715 174.155 174.900 -0.049 0.000 1.201 106 G CA -0.151 44.891 45.100 -0.098 0.000 0.768 106 G HN 0.607 nan 8.290 nan 0.000 0.629 107 T N -0.391 114.120 114.554 -0.072 0.000 2.921 107 T HA 0.712 5.063 4.350 0.001 0.000 0.297 107 T C 0.135 174.883 174.700 0.080 0.000 1.013 107 T CA 0.418 62.544 62.100 0.043 0.000 0.990 107 T CB 1.930 70.861 68.868 0.105 0.000 1.023 107 T HN 1.063 nan 8.240 nan 0.000 0.447 108 T N 5.209 119.809 114.554 0.076 0.000 2.869 108 T HA 0.478 4.828 4.350 0.001 0.000 0.295 108 T C -0.520 174.273 174.700 0.154 0.000 0.987 108 T CA -0.578 61.585 62.100 0.104 0.000 1.109 108 T CB 0.416 69.326 68.868 0.071 0.000 0.932 108 T HN 0.587 nan 8.240 nan 0.000 0.518 109 L N 3.769 125.123 121.223 0.219 0.000 2.333 109 L HA 0.528 4.869 4.340 0.001 0.000 0.280 109 L C -0.624 176.365 176.870 0.199 0.000 1.004 109 L CA -0.439 54.527 54.840 0.209 0.000 0.820 109 L CB 1.779 44.006 42.059 0.280 0.000 1.247 109 L HN 0.633 nan 8.230 nan 0.000 0.416 110 T N 3.909 118.575 114.554 0.186 0.000 2.824 110 T HA 0.502 4.853 4.350 0.001 0.000 0.282 110 T C -0.435 174.392 174.700 0.211 0.000 0.993 110 T CA -0.336 61.895 62.100 0.220 0.000 0.967 110 T CB 2.112 71.148 68.868 0.279 0.000 0.960 110 T HN 0.299 nan 8.240 nan 0.000 0.441 111 V N 2.752 122.764 119.914 0.163 0.000 2.459 111 V HA 0.853 4.974 4.120 0.001 0.000 0.295 111 V C -0.003 176.118 176.094 0.046 0.000 1.029 111 V CA -0.444 61.916 62.300 0.100 0.000 0.874 111 V CB 1.591 33.456 31.823 0.069 0.000 0.985 111 V HN 0.946 nan 8.190 nan 0.000 0.438 112 S N 2.074 117.759 115.700 -0.025 0.000 2.580 112 S HA 0.282 4.752 4.470 0.001 0.000 0.281 112 S C 0.617 175.076 174.600 -0.235 0.000 1.129 112 S CA 0.110 58.191 58.200 -0.199 0.000 0.862 112 S CB 1.892 64.823 63.200 -0.449 0.000 1.090 112 S HN 0.999 nan 8.310 nan 0.000 0.451 113 S N 2.353 117.907 115.700 -0.242 0.000 2.527 113 S HA 0.409 4.879 4.470 0.001 0.000 0.222 113 S C 0.988 175.447 174.600 -0.235 0.000 0.985 113 S CA 0.343 58.434 58.200 -0.180 0.000 0.921 113 S CB -0.284 62.837 63.200 -0.131 0.000 0.772 113 S HN 1.196 nan 8.310 nan 0.000 0.529 114 A N 2.859 125.420 122.820 -0.432 0.000 2.406 114 A HA 0.485 4.805 4.320 0.001 0.000 0.243 114 A C 0.619 178.031 177.584 -0.286 0.000 1.082 114 A CA -0.492 51.280 52.037 -0.441 0.000 0.786 114 A CB 0.280 18.845 19.000 -0.725 0.000 1.029 114 A HN 0.550 nan 8.150 nan 0.000 0.495 115 K N 0.411 120.770 120.400 -0.068 0.000 2.280 115 K HA 0.457 4.778 4.320 0.001 0.000 0.234 115 K C -0.629 176.122 176.600 0.253 0.000 1.028 115 K CA -0.433 55.915 56.287 0.101 0.000 0.882 115 K CB 0.055 32.596 32.500 0.068 0.000 1.194 115 K HN 0.462 nan 8.250 nan 0.000 0.458 116 T N 1.903 116.628 114.554 0.284 0.000 2.849 116 T HA 0.084 4.435 4.350 0.001 0.000 0.289 116 T C -0.547 174.310 174.700 0.262 0.000 1.010 116 T CA 0.617 62.901 62.100 0.308 0.000 1.161 116 T CB -0.238 68.746 68.868 0.194 0.000 0.989 116 T HN 0.517 nan 8.240 nan 0.000 0.523 117 T N 2.744 117.495 114.554 0.329 0.000 3.011 117 T HA 0.576 4.927 4.350 0.001 0.000 0.303 117 T C 0.068 174.897 174.700 0.214 0.000 0.997 117 T CA -0.754 61.484 62.100 0.231 0.000 1.007 117 T CB 1.395 70.374 68.868 0.184 0.000 1.017 117 T HN 0.762 nan 8.240 nan 0.000 0.443 118 A N 5.103 128.021 122.820 0.164 0.000 2.445 118 A HA 0.632 4.952 4.320 0.001 0.000 0.242 118 A C -2.097 175.491 177.584 0.006 0.000 1.075 118 A CA -1.123 50.976 52.037 0.103 0.000 0.777 118 A CB -0.283 18.781 19.000 0.106 0.000 1.013 118 A HN 0.536 nan 8.150 nan 0.000 0.493 119 P HA 0.213 nan 4.420 nan 0.000 0.275 119 P C -0.531 176.706 177.300 -0.105 0.000 1.228 119 P CA -0.152 62.909 63.100 -0.066 0.000 0.786 119 P CB 0.995 32.573 31.700 -0.203 0.000 0.927 120 S N 0.957 116.563 115.700 -0.157 0.000 2.525 120 S HA 0.320 4.791 4.470 0.001 0.000 0.278 120 S C 0.059 174.347 174.600 -0.520 0.000 1.234 120 S CA -0.583 57.404 58.200 -0.355 0.000 1.058 120 S CB 0.646 63.554 63.200 -0.488 0.000 0.983 120 S HN 0.207 nan 8.310 nan 0.000 0.495 121 V N 4.858 124.496 119.914 -0.460 0.000 2.313 121 V HA 0.319 4.439 4.120 0.001 0.000 0.278 121 V C -1.234 174.708 176.094 -0.254 0.000 1.017 121 V CA -0.677 61.435 62.300 -0.313 0.000 0.823 121 V CB -0.216 31.503 31.823 -0.174 0.000 1.010 121 V HN 0.725 nan 8.190 nan 0.000 0.443 122 Y N 6.463 126.784 120.300 0.035 0.000 2.323 122 Y HA 0.540 5.090 4.550 0.001 0.000 0.331 122 Y C -1.975 173.959 175.900 0.057 0.000 1.092 122 Y CA -3.354 54.772 58.100 0.045 0.000 1.150 122 Y CB 1.098 39.586 38.460 0.046 0.000 1.200 122 Y HN 0.400 nan 8.280 nan 0.000 0.472 123 P HA 0.308 nan 4.420 nan 0.000 0.284 123 P C -1.067 176.325 177.300 0.154 0.000 1.253 123 P CA -0.298 62.906 63.100 0.173 0.000 0.800 123 P CB 1.389 33.184 31.700 0.160 0.000 0.961 124 L N 2.229 123.534 121.223 0.137 0.000 2.345 124 L HA 0.699 5.040 4.340 0.001 0.000 0.274 124 L C 0.127 177.016 176.870 0.031 0.000 0.999 124 L CA -0.598 54.296 54.840 0.090 0.000 0.849 124 L CB 1.474 43.590 42.059 0.094 0.000 1.220 124 L HN 0.381 nan 8.230 nan 0.000 0.422 125 A N 4.555 127.401 122.820 0.042 0.000 2.401 125 A HA 0.956 5.277 4.320 0.001 0.000 0.310 125 A C -2.555 175.061 177.584 0.053 0.000 1.075 125 A CA -1.349 50.704 52.037 0.026 0.000 0.746 125 A CB 1.155 20.255 19.000 0.166 0.000 1.277 125 A HN 0.431 nan 8.150 nan 0.000 0.425 126 P HA 0.429 nan 4.420 nan 0.000 0.271 126 P C -0.479 176.886 177.300 0.109 0.000 1.218 126 P CA 0.027 63.171 63.100 0.074 0.000 0.780 126 P CB 1.245 32.998 31.700 0.088 0.000 0.901 135 S N 0.375 116.086 115.700 0.018 0.000 2.677 135 S HA 0.877 5.347 4.470 0.001 0.000 0.304 135 S C -1.414 173.194 174.600 0.014 0.000 1.108 135 S CA -0.139 58.068 58.200 0.011 0.000 0.944 135 S CB 1.965 65.162 63.200 -0.005 0.000 1.127 135 S HN 1.003 nan 8.310 nan 0.000 0.511 136 V N 1.623 121.534 119.914 -0.005 0.000 2.760 136 V HA 0.662 4.782 4.120 0.001 0.000 0.309 136 V C -1.027 174.996 176.094 -0.119 0.000 1.077 136 V CA -0.139 62.146 62.300 -0.025 0.000 0.910 136 V CB 2.086 33.945 31.823 0.060 0.000 1.008 136 V HN 0.892 nan 8.190 nan 0.000 0.424 137 T N 8.004 122.479 114.554 -0.133 0.000 2.794 137 T HA 0.683 5.034 4.350 0.001 0.000 0.280 137 T C -0.406 174.141 174.700 -0.255 0.000 0.987 137 T CA -0.209 61.787 62.100 -0.174 0.000 0.993 137 T CB 1.005 69.823 68.868 -0.082 0.000 0.939 137 T HN 0.563 nan 8.240 nan 0.000 0.449 138 L N 1.472 122.484 121.223 -0.353 0.000 2.235 138 L HA 0.993 5.334 4.340 0.001 0.000 0.260 138 L C 0.526 177.270 176.870 -0.209 0.000 1.025 138 L CA -1.113 53.507 54.840 -0.365 0.000 0.836 138 L CB 2.151 43.853 42.059 -0.593 0.000 1.395 138 L HN 0.818 nan 8.230 nan 0.000 0.443 139 G N -0.895 107.908 108.800 0.006 0.000 2.506 139 G HA2 0.520 4.480 3.960 0.001 0.000 0.292 139 G HA3 0.520 4.480 3.960 0.001 0.000 0.292 139 G C -2.309 172.846 174.900 0.425 0.000 1.425 139 G CA -0.336 44.932 45.100 0.281 0.000 0.788 139 G HN 0.576 nan 8.290 nan 0.000 0.490 140 c N 0.246 119.085 118.600 0.399 0.000 2.547 140 c HA 0.748 5.319 4.570 0.001 0.000 0.313 140 c C -0.238 173.948 174.090 0.160 0.000 1.191 140 c CA -0.626 55.819 56.329 0.193 0.000 1.474 140 c CB 1.079 43.581 42.510 -0.012 0.000 2.081 140 c HN 0.716 nan 8.230 nan 0.000 0.476 141 L N 4.145 125.455 121.223 0.145 0.000 2.298 141 L HA 0.615 4.956 4.340 0.001 0.000 0.284 141 L C -0.992 175.928 176.870 0.083 0.000 1.013 141 L CA -0.154 54.777 54.840 0.151 0.000 0.824 141 L CB 1.211 43.395 42.059 0.208 0.000 1.221 141 L HN 0.513 nan 8.230 nan 0.000 0.418 142 V N 5.943 125.905 119.914 0.080 0.000 2.294 142 V HA 0.373 4.494 4.120 0.001 0.000 0.272 142 V C 0.116 176.306 176.094 0.160 0.000 1.027 142 V CA -0.600 61.724 62.300 0.039 0.000 0.823 142 V CB 1.219 33.045 31.823 0.005 0.000 1.030 142 V HN 0.678 nan 8.190 nan 0.000 0.457 143 K N 2.519 122.969 120.400 0.083 0.000 2.203 143 K HA 0.649 4.969 4.320 0.001 0.000 0.251 143 K C 0.892 177.565 176.600 0.122 0.000 0.944 143 K CA -0.082 56.281 56.287 0.127 0.000 0.829 143 K CB 1.874 34.471 32.500 0.163 0.000 1.125 143 K HN 0.870 nan 8.250 nan 0.000 0.430 144 G N 2.006 110.854 108.800 0.081 0.000 2.160 144 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 144 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 144 G C -0.444 174.510 174.900 0.090 0.000 1.022 144 G CA 0.908 46.040 45.100 0.054 0.000 0.741 144 G HN 0.626 nan 8.290 nan 0.000 0.508 145 Y N -1.778 118.542 120.300 0.032 0.000 2.488 145 Y HA 0.864 5.414 4.550 0.001 0.000 0.325 145 Y C -0.312 175.734 175.900 0.244 0.000 1.204 145 Y CA -2.765 55.323 58.100 -0.020 0.000 1.229 145 Y CB 1.327 39.583 38.460 -0.340 0.000 1.274 145 Y HN 0.425 nan 8.280 nan 0.000 0.493 146 F N 3.061 123.147 119.950 0.227 0.000 2.654 146 F HA 0.575 5.103 4.527 0.001 0.000 0.314 146 F C -2.978 173.077 175.800 0.426 0.000 1.116 146 F CA -2.008 56.188 58.000 0.327 0.000 1.017 146 F CB 2.196 41.309 39.000 0.189 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.254 nan 4.420 nan 0.000 0.321 147 P C -1.017 176.203 177.300 -0.134 0.000 1.304 147 P CA -0.241 62.397 63.100 -0.769 0.000 0.759 147 P CB 1.064 32.235 31.700 -0.882 0.000 1.385 148 E N 0.121 120.107 120.200 -0.358 0.000 2.374 148 E HA 0.258 4.609 4.350 0.001 0.000 0.260 148 E C -1.713 174.814 176.600 -0.122 0.000 1.101 148 E CA -0.953 55.289 56.400 -0.264 0.000 0.907 148 E CB -0.186 29.261 29.700 -0.421 0.000 1.014 148 E HN 0.422 nan 8.360 nan 0.000 0.427 149 P HA 0.281 nan 4.420 nan 0.000 0.285 149 P C -0.818 176.444 177.300 -0.063 0.000 1.285 149 P CA -0.626 62.430 63.100 -0.073 0.000 0.854 149 P CB 1.230 32.887 31.700 -0.071 0.000 1.180 150 V N -2.829 116.986 119.914 -0.166 0.000 2.667 150 V HA 0.732 4.853 4.120 0.001 0.000 0.308 150 V C -0.372 175.628 176.094 -0.156 0.000 1.048 150 V CA -0.317 61.835 62.300 -0.247 0.000 0.928 150 V CB 1.513 32.997 31.823 -0.565 0.000 1.004 150 V HN 0.541 nan 8.190 nan 0.000 0.444 151 T N 5.096 119.565 114.554 -0.142 0.000 2.855 151 T HA 0.715 5.065 4.350 0.001 0.000 0.281 151 T C -0.866 173.750 174.700 -0.140 0.000 1.007 151 T CA -0.333 61.700 62.100 -0.112 0.000 1.009 151 T CB 1.180 69.993 68.868 -0.092 0.000 0.983 151 T HN 0.911 nan 8.240 nan 0.000 0.455 152 L N 3.634 124.777 121.223 -0.133 0.000 2.438 152 L HA 0.748 5.089 4.340 0.001 0.000 0.270 152 L C -0.265 176.488 176.870 -0.196 0.000 0.972 152 L CA -0.336 54.383 54.840 -0.201 0.000 0.831 152 L CB 1.953 43.880 42.059 -0.220 0.000 1.273 152 L HN 0.825 nan 8.230 nan 0.000 0.405 153 T N -0.705 113.695 114.554 -0.256 0.000 2.888 153 T HA 0.628 4.978 4.350 0.001 0.000 0.288 153 T C -1.288 173.194 174.700 -0.364 0.000 1.063 153 T CA -0.617 61.371 62.100 -0.188 0.000 1.010 153 T CB 1.324 70.148 68.868 -0.072 0.000 1.214 153 T HN 0.518 nan 8.240 nan 0.000 0.533 154 W N 0.741 122.025 121.300 -0.027 0.000 2.587 154 W HA 0.529 5.189 4.660 0.001 0.000 0.324 154 W C -0.048 176.463 176.519 -0.014 0.000 1.040 154 W CA -0.483 56.848 57.345 -0.022 0.000 1.222 154 W CB 0.898 30.338 29.460 -0.033 0.000 1.381 154 W HN 0.774 nan 8.180 nan 0.000 0.483 155 N N 2.019 120.846 118.700 0.213 0.000 2.714 155 N HA -0.247 4.494 4.740 0.001 0.000 0.252 155 N C 0.147 175.702 175.510 0.074 0.000 1.014 155 N CA 1.720 54.848 53.050 0.129 0.000 0.735 155 N CB -1.639 36.929 38.487 0.135 0.000 0.924 155 N HN 0.553 nan 8.380 nan 0.000 0.540 156 S N -3.065 112.657 115.700 0.036 0.000 3.635 156 S HA -0.145 4.325 4.470 0.001 0.000 0.328 156 S C 1.347 175.958 174.600 0.019 0.000 1.135 156 S CA 1.737 59.944 58.200 0.011 0.000 0.942 156 S CB -1.613 61.594 63.200 0.011 0.000 0.930 156 S HN 1.665 nan 8.310 nan 0.000 0.512 157 G N -0.229 108.595 108.800 0.039 0.000 2.176 157 G HA2 -0.334 3.627 3.960 0.001 0.000 0.253 157 G HA3 -0.334 3.627 3.960 0.001 0.000 0.253 157 G C 0.831 175.759 174.900 0.047 0.000 0.979 157 G CA 0.873 45.998 45.100 0.041 0.000 0.641 157 G HN 1.730 nan 8.290 nan 0.000 0.530 158 S N -0.844 114.888 115.700 0.053 0.000 2.527 158 S HA 0.429 4.900 4.470 0.001 0.000 0.222 158 S C 0.957 175.586 174.600 0.048 0.000 0.985 158 S CA 0.182 58.408 58.200 0.043 0.000 0.921 158 S CB 0.251 63.474 63.200 0.038 0.000 0.772 158 S HN 0.499 nan 8.310 nan 0.000 0.529 159 L N 2.944 124.215 121.223 0.079 0.000 2.297 159 L HA 0.384 4.724 4.340 0.001 0.000 0.277 159 L C 0.821 177.726 176.870 0.059 0.000 1.040 159 L CA -0.266 54.608 54.840 0.058 0.000 0.867 159 L CB 1.317 43.422 42.059 0.075 0.000 1.244 159 L HN 0.461 nan 8.230 nan 0.000 0.433 160 S N -0.854 114.854 115.700 0.014 0.000 2.575 160 S HA 0.155 4.626 4.470 0.001 0.000 0.230 160 S C 0.771 175.342 174.600 -0.048 0.000 1.062 160 S CA -0.347 57.855 58.200 0.003 0.000 0.913 160 S CB 0.441 63.645 63.200 0.007 0.000 0.837 160 S HN 0.409 nan 8.310 nan 0.000 0.487 161 S N 1.171 116.834 115.700 -0.061 0.000 2.592 161 S HA 0.551 5.022 4.470 0.001 0.000 0.271 161 S C 1.219 175.735 174.600 -0.141 0.000 1.326 161 S CA 0.212 58.358 58.200 -0.090 0.000 1.024 161 S CB 0.631 63.792 63.200 -0.065 0.000 0.921 161 S HN 1.278 nan 8.310 nan 0.000 0.527 162 G N 0.520 109.210 108.800 -0.183 0.000 2.148 162 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 162 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 162 G C -0.033 174.654 174.900 -0.355 0.000 0.981 162 G CA 0.080 45.037 45.100 -0.237 0.000 0.670 162 G HN 0.668 nan 8.290 nan 0.000 0.528 163 V N 0.568 120.255 119.914 -0.378 0.000 2.427 163 V HA 0.609 4.729 4.120 0.001 0.000 0.286 163 V C 0.039 175.814 176.094 -0.532 0.000 1.034 163 V CA -0.650 61.443 62.300 -0.345 0.000 0.893 163 V CB 1.513 33.263 31.823 -0.121 0.000 0.982 163 V HN 0.401 nan 8.190 nan 0.000 0.452 164 H N 1.490 120.490 119.070 -0.116 0.000 2.708 164 H HA 0.475 5.032 4.556 0.001 0.000 0.320 164 H C -0.335 174.779 175.328 -0.358 0.000 0.991 164 H CA -0.357 55.500 56.048 -0.319 0.000 1.243 164 H CB 1.429 30.924 29.762 -0.446 0.000 1.446 164 H HN 0.584 nan 8.280 nan 0.000 0.502 165 T N 4.617 119.042 114.554 -0.215 0.000 2.756 165 T HA 0.273 4.623 4.350 0.001 0.000 0.290 165 T C -0.383 174.208 174.700 -0.181 0.000 0.985 165 T CA -0.562 61.496 62.100 -0.070 0.000 0.955 165 T CB 0.064 68.946 68.868 0.023 0.000 0.930 165 T HN 0.238 nan 8.240 nan 0.000 0.451 166 F N 3.920 123.944 119.950 0.123 0.000 2.385 166 F HA 0.433 4.960 4.527 0.001 0.000 0.336 166 F C -1.659 174.196 175.800 0.092 0.000 1.100 166 F CA -2.543 55.517 58.000 0.100 0.000 1.116 166 F CB 0.256 39.311 39.000 0.092 0.000 1.166 166 F HN 0.341 nan 8.300 nan 0.000 0.511 167 P HA 0.099 nan 4.420 nan 0.000 0.267 167 P C -0.882 176.542 177.300 0.206 0.000 1.201 167 P CA -0.280 62.927 63.100 0.178 0.000 0.775 167 P CB 0.390 32.180 31.700 0.151 0.000 0.854 168 A N 2.129 125.062 122.820 0.187 0.000 2.388 168 A HA 0.461 4.782 4.320 0.001 0.000 0.257 168 A C -0.050 177.693 177.584 0.265 0.000 1.095 168 A CA -0.300 51.880 52.037 0.238 0.000 0.791 168 A CB 0.113 19.238 19.000 0.208 0.000 1.029 168 A HN 0.478 nan 8.150 nan 0.000 0.489 169 V N 3.127 123.187 119.914 0.243 0.000 2.555 169 V HA 0.682 4.803 4.120 0.001 0.000 0.302 169 V C -0.685 175.455 176.094 0.076 0.000 1.038 169 V CA -0.941 61.467 62.300 0.180 0.000 0.887 169 V CB 1.459 33.341 31.823 0.100 0.000 0.991 169 V HN 0.907 nan 8.190 nan 0.000 0.434 170 L N 6.210 127.384 121.223 -0.081 0.000 2.278 170 L HA 0.420 4.760 4.340 0.001 0.000 0.287 170 L C 1.053 177.809 176.870 -0.191 0.000 1.072 170 L CA 0.856 55.456 54.840 -0.400 0.000 0.819 170 L CB 1.057 42.817 42.059 -0.498 0.000 1.176 170 L HN 1.010 nan 8.230 nan 0.000 0.435 171 Q N 2.954 122.648 119.800 -0.177 0.000 2.377 171 Q HA 0.171 4.511 4.340 0.001 0.000 0.193 171 Q C -0.417 175.523 176.000 -0.101 0.000 0.986 171 Q CA 0.616 56.359 55.803 -0.099 0.000 0.851 171 Q CB 0.250 28.949 28.738 -0.065 0.000 0.986 171 Q HN 0.644 nan 8.270 nan 0.000 0.559 172 S N 1.283 116.918 115.700 -0.109 0.000 2.259 172 S HA 0.350 4.821 4.470 0.001 0.000 0.181 172 S C -0.953 173.564 174.600 -0.137 0.000 1.589 172 S CA -0.302 57.836 58.200 -0.104 0.000 1.234 172 S CB 0.850 64.008 63.200 -0.071 0.000 1.119 172 S HN 0.495 nan 8.310 nan 0.000 0.458 173 D N 0.312 120.600 120.400 -0.186 0.000 2.946 173 D HA -0.159 4.481 4.640 0.001 0.000 0.202 173 D C -0.075 176.054 176.300 -0.285 0.000 1.068 173 D CA 1.199 55.044 54.000 -0.258 0.000 1.011 173 D CB -1.105 39.550 40.800 -0.242 0.000 1.105 173 D HN 0.518 nan 8.370 nan 0.000 0.425 174 L N -0.667 120.419 121.223 -0.228 0.000 2.333 174 L HA 0.560 4.901 4.340 0.001 0.000 0.263 174 L C -0.186 176.502 176.870 -0.303 0.000 1.014 174 L CA -1.115 53.614 54.840 -0.184 0.000 0.820 174 L CB 1.288 43.292 42.059 -0.091 0.000 1.352 174 L HN -0.210 nan 8.230 nan 0.000 0.421 175 Y N -0.537 119.554 120.300 -0.348 0.000 2.376 175 Y HA 0.539 5.090 4.550 0.001 0.000 0.325 175 Y C 0.142 175.768 175.900 -0.456 0.000 1.199 175 Y CA -0.315 57.470 58.100 -0.525 0.000 1.206 175 Y CB 2.177 40.016 38.460 -1.035 0.000 1.229 175 Y HN 0.378 nan 8.280 nan 0.000 0.480 176 T N 4.570 119.135 114.554 0.020 0.000 2.921 176 T HA 0.541 4.891 4.350 0.001 0.000 0.297 176 T C -1.707 173.124 174.700 0.219 0.000 1.013 176 T CA -0.628 61.550 62.100 0.129 0.000 0.990 176 T CB 1.219 70.139 68.868 0.087 0.000 1.023 176 T HN 0.423 nan 8.240 nan 0.000 0.447 177 L N 1.822 123.213 121.223 0.279 0.000 2.393 177 L HA 1.002 5.342 4.340 0.001 0.000 0.260 177 L C -0.603 176.394 176.870 0.212 0.000 1.002 177 L CA -0.930 54.062 54.840 0.253 0.000 0.818 177 L CB 1.695 43.920 42.059 0.276 0.000 1.369 177 L HN 0.706 nan 8.230 nan 0.000 0.412 178 S N 1.335 117.186 115.700 0.251 0.000 2.632 178 S HA 0.929 5.400 4.470 0.001 0.000 0.289 178 S C -0.676 174.174 174.600 0.418 0.000 1.115 178 S CA -0.404 57.958 58.200 0.271 0.000 0.889 178 S CB 1.580 64.896 63.200 0.193 0.000 1.116 178 S HN 1.216 nan 8.310 nan 0.000 0.486 179 S N 0.545 116.488 115.700 0.406 0.000 2.540 179 S HA 0.762 5.232 4.470 0.001 0.000 0.275 179 S C -0.892 174.013 174.600 0.509 0.000 1.123 179 S CA -0.413 58.076 58.200 0.481 0.000 0.907 179 S CB 1.355 64.823 63.200 0.447 0.000 1.081 179 S HN 1.445 nan 8.310 nan 0.000 0.476 180 S N 2.366 118.299 115.700 0.388 0.000 2.568 180 S HA 0.866 5.337 4.470 0.001 0.000 0.302 180 S C -0.881 173.618 174.600 -0.169 0.000 1.082 180 S CA -0.725 57.560 58.200 0.141 0.000 1.009 180 S CB 1.597 64.911 63.200 0.190 0.000 1.069 180 S HN 1.004 nan 8.310 nan 0.000 0.500 181 V N 1.451 121.050 119.914 -0.525 0.000 2.709 181 V HA 0.724 4.845 4.120 0.001 0.000 0.308 181 V C -0.981 174.844 176.094 -0.449 0.000 1.062 181 V CA -0.110 61.776 62.300 -0.690 0.000 0.901 181 V CB 2.248 33.249 31.823 -1.371 0.000 1.003 181 V HN 1.141 nan 8.190 nan 0.000 0.425 182 T N 5.933 120.300 114.554 -0.311 0.000 2.807 182 T HA 0.735 5.086 4.350 0.001 0.000 0.279 182 T C -0.646 173.950 174.700 -0.173 0.000 0.993 182 T CA -0.303 61.676 62.100 -0.201 0.000 0.970 182 T CB 1.391 70.190 68.868 -0.114 0.000 0.950 182 T HN 1.096 nan 8.240 nan 0.000 0.441 183 V N 0.286 120.120 119.914 -0.133 0.000 3.078 183 V HA 0.837 4.957 4.120 0.001 0.000 0.311 183 V C 0.346 176.426 176.094 -0.023 0.000 1.138 183 V CA -1.348 60.907 62.300 -0.075 0.000 1.007 183 V CB 1.256 33.042 31.823 -0.062 0.000 1.045 183 V HN 0.932 nan 8.190 nan 0.000 0.432 184 T N 0.034 114.587 114.554 -0.002 0.000 2.906 184 T HA 0.131 4.481 4.350 0.001 0.000 0.320 184 T C 1.318 176.048 174.700 0.050 0.000 1.088 184 T CA 0.446 62.557 62.100 0.019 0.000 1.120 184 T CB 0.668 69.547 68.868 0.018 0.000 1.000 184 T HN 1.671 nan 8.240 nan 0.000 0.550 185 S N 0.789 116.522 115.700 0.055 0.000 2.481 185 S HA -0.082 4.388 4.470 0.001 0.000 0.231 185 S C 1.968 176.616 174.600 0.081 0.000 0.996 185 S CA 0.449 58.701 58.200 0.086 0.000 0.942 185 S CB -0.705 62.538 63.200 0.072 0.000 0.768 185 S HN 0.882 nan 8.310 nan 0.000 0.520 186 S N 1.124 116.856 115.700 0.054 0.000 2.522 186 S HA -0.004 4.467 4.470 0.001 0.000 0.227 186 S C 1.585 176.216 174.600 0.052 0.000 0.986 186 S CA 0.803 59.027 58.200 0.040 0.000 0.929 186 S CB -0.798 62.417 63.200 0.024 0.000 0.769 186 S HN 0.540 nan 8.310 nan 0.000 0.529 187 T N 0.728 115.330 114.554 0.081 0.000 2.668 187 T HA -0.002 4.348 4.350 0.001 0.000 0.258 187 T C 0.178 174.976 174.700 0.162 0.000 1.051 187 T CA 0.842 63.004 62.100 0.103 0.000 1.155 187 T CB -0.179 68.748 68.868 0.099 0.000 0.864 187 T HN 0.704 nan 8.240 nan 0.000 0.413 188 W N 3.500 124.794 121.300 -0.010 0.000 2.551 188 W HA 0.454 5.115 4.660 0.001 0.000 0.330 188 W C -2.286 174.233 176.519 0.000 0.000 1.063 188 W CA -2.215 55.128 57.345 -0.003 0.000 1.222 188 W CB 1.413 30.867 29.460 -0.010 0.000 1.349 188 W HN -0.057 nan 8.180 nan 0.000 0.536 189 P HA 0.117 nan 4.420 nan 0.000 0.263 189 P C 0.814 177.890 177.300 -0.373 0.000 1.448 189 P CA 0.241 62.715 63.100 -1.044 0.000 0.983 189 P CB 0.901 31.758 31.700 -1.406 0.000 1.481 190 S N 0.098 115.691 115.700 -0.179 0.000 2.365 190 S HA -0.136 4.335 4.470 0.001 0.000 0.225 190 S C 1.002 175.585 174.600 -0.029 0.000 1.039 190 S CA 1.216 59.365 58.200 -0.083 0.000 1.033 190 S CB -0.320 62.857 63.200 -0.039 0.000 0.887 190 S HN 0.438 nan 8.310 nan 0.000 0.447 191 Q N 1.369 121.187 119.800 0.029 0.000 2.241 191 Q HA 0.394 4.735 4.340 0.001 0.000 0.254 191 Q C -0.182 175.905 176.000 0.145 0.000 0.917 191 Q CA -0.523 55.326 55.803 0.077 0.000 0.919 191 Q CB 1.538 30.335 28.738 0.098 0.000 1.237 191 Q HN 0.415 nan 8.270 nan 0.000 0.434 192 S N 2.147 117.928 115.700 0.135 0.000 2.572 192 S HA 0.380 4.850 4.470 0.001 0.000 0.279 192 S C -0.052 174.705 174.600 0.261 0.000 1.341 192 S CA -0.358 57.964 58.200 0.204 0.000 1.043 192 S CB 0.406 63.690 63.200 0.139 0.000 0.887 192 S HN 0.504 nan 8.310 nan 0.000 0.516 193 I N 1.889 122.662 120.570 0.339 0.000 2.466 193 I HA 0.364 4.535 4.170 0.001 0.000 0.289 193 I C -0.482 175.818 176.117 0.305 0.000 1.026 193 I CA -0.376 61.090 61.300 0.277 0.000 1.078 193 I CB 2.417 40.502 38.000 0.142 0.000 1.249 193 I HN 0.664 nan 8.210 nan 0.000 0.429 194 T N 4.409 119.144 114.554 0.302 0.000 2.886 194 T HA 0.328 4.678 4.350 0.001 0.000 0.292 194 T C -0.551 174.190 174.700 0.068 0.000 1.012 194 T CA -0.503 61.708 62.100 0.185 0.000 0.982 194 T CB 1.253 70.181 68.868 0.101 0.000 1.018 194 T HN 0.718 nan 8.240 nan 0.000 0.451 195 c N 3.525 121.986 118.600 -0.231 0.000 2.330 195 c HA 0.685 5.255 4.570 0.001 0.000 0.344 195 c C -0.014 173.831 174.090 -0.408 0.000 1.273 195 c CA -1.187 54.697 56.329 -0.742 0.000 1.879 195 c CB -0.400 41.353 42.510 -1.263 0.000 2.376 195 c HN 0.790 nan 8.230 nan 0.000 0.534 196 N N 2.765 121.238 118.700 -0.378 0.000 2.424 196 N HA 0.516 5.256 4.740 0.001 0.000 0.271 196 N C -1.203 174.166 175.510 -0.236 0.000 0.985 196 N CA -0.297 52.617 53.050 -0.228 0.000 0.921 196 N CB 2.077 40.475 38.487 -0.148 0.000 1.149 196 N HN 0.627 nan 8.380 nan 0.000 0.492 197 V N 1.061 120.860 119.914 -0.192 0.000 2.487 197 V HA 0.668 4.788 4.120 0.001 0.000 0.298 197 V C -0.234 175.775 176.094 -0.141 0.000 1.028 197 V CA -0.801 61.386 62.300 -0.189 0.000 0.860 197 V CB 1.451 33.152 31.823 -0.202 0.000 0.991 197 V HN 0.807 nan 8.190 nan 0.000 0.427 198 A N 3.169 125.909 122.820 -0.134 0.000 2.342 198 A HA 0.753 5.074 4.320 0.001 0.000 0.323 198 A C -0.654 176.886 177.584 -0.075 0.000 1.125 198 A CA -0.475 51.505 52.037 -0.095 0.000 0.785 198 A CB 0.899 19.847 19.000 -0.087 0.000 1.221 198 A HN 1.002 nan 8.150 nan 0.000 0.463 199 H N 4.330 123.297 119.070 -0.171 0.000 2.761 199 H HA 0.274 4.831 4.556 0.001 0.000 0.263 199 H C -2.345 172.916 175.328 -0.111 0.000 1.292 199 H CA -1.793 54.145 56.048 -0.183 0.000 1.540 199 H CB 1.630 31.270 29.762 -0.203 0.000 1.569 199 H HN 0.389 nan 8.280 nan 0.000 0.510 200 P HA -0.132 nan 4.420 nan 0.000 0.218 200 P C 1.351 178.464 177.300 -0.310 0.000 1.146 200 P CA 1.507 64.471 63.100 -0.228 0.000 0.813 200 P CB 0.184 31.787 31.700 -0.162 0.000 0.778 201 A N -0.105 122.379 122.820 -0.561 0.000 2.015 201 A HA -0.103 4.217 4.320 0.001 0.000 0.219 201 A C 2.062 179.474 177.584 -0.287 0.000 1.163 201 A CA 1.916 53.701 52.037 -0.420 0.000 0.646 201 A CB -1.094 17.668 19.000 -0.396 0.000 0.806 201 A HN 0.354 nan 8.150 nan 0.000 0.448 202 S N -2.038 113.464 115.700 -0.331 0.000 2.554 202 S HA 0.273 4.743 4.470 0.001 0.000 0.226 202 S C 0.487 175.066 174.600 -0.035 0.000 0.980 202 S CA 0.633 58.806 58.200 -0.045 0.000 0.939 202 S CB -0.293 63.013 63.200 0.177 0.000 0.832 202 S HN 0.681 nan 8.310 nan 0.000 0.486 203 S N 1.159 116.803 115.700 -0.092 0.000 3.614 203 S HA -0.137 4.334 4.470 0.001 0.000 0.360 203 S C 0.098 174.680 174.600 -0.029 0.000 1.023 203 S CA 0.940 59.104 58.200 -0.060 0.000 1.114 203 S CB -2.324 60.852 63.200 -0.040 0.000 0.907 203 S HN 0.753 nan 8.310 nan 0.000 0.470 204 T N 2.117 116.663 114.554 -0.014 0.000 2.799 204 T HA 0.494 4.844 4.350 0.001 0.000 0.286 204 T C 0.086 174.772 174.700 -0.024 0.000 0.973 204 T CA -0.295 61.807 62.100 0.004 0.000 1.035 204 T CB 1.238 70.138 68.868 0.053 0.000 0.932 204 T HN 0.286 nan 8.240 nan 0.000 0.469 205 K N 3.149 123.529 120.400 -0.032 0.000 2.668 205 K HA 0.556 4.876 4.320 0.001 0.000 0.246 205 K C -1.164 175.408 176.600 -0.047 0.000 0.976 205 K CA -0.610 55.649 56.287 -0.047 0.000 0.902 205 K CB 0.985 33.460 32.500 -0.041 0.000 1.172 205 K HN 0.518 nan 8.250 nan 0.000 0.452 206 V N -0.529 119.346 119.914 -0.064 0.000 2.962 206 V HA 0.647 4.767 4.120 0.001 0.000 0.313 206 V C -1.138 174.911 176.094 -0.075 0.000 1.099 206 V CA -0.909 61.355 62.300 -0.061 0.000 0.971 206 V CB 2.160 33.948 31.823 -0.059 0.000 1.028 206 V HN 0.535 nan 8.190 nan 0.000 0.430 207 D N 2.057 122.424 120.400 -0.055 0.000 2.375 207 D HA 0.592 5.232 4.640 0.001 0.000 0.247 207 D C -0.853 175.425 176.300 -0.037 0.000 1.061 207 D CA -0.288 53.678 54.000 -0.056 0.000 0.834 207 D CB 2.394 43.175 40.800 -0.030 0.000 1.247 207 D HN 0.755 nan 8.370 nan 0.000 0.489 208 K N 1.580 121.953 120.400 -0.045 0.000 2.483 208 K HA 0.241 4.562 4.320 0.001 0.000 0.256 208 K C -0.711 175.915 176.600 0.043 0.000 0.961 208 K CA -0.722 55.562 56.287 -0.004 0.000 0.873 208 K CB 1.184 33.672 32.500 -0.020 0.000 1.107 208 K HN 0.128 nan 8.250 nan 0.000 0.432 209 K N 5.178 125.625 120.400 0.078 0.000 2.249 209 K HA 0.245 4.566 4.320 0.001 0.000 0.280 209 K C -0.434 176.270 176.600 0.174 0.000 1.033 209 K CA -0.582 55.784 56.287 0.131 0.000 0.946 209 K CB 0.545 33.115 32.500 0.116 0.000 1.005 209 K HN 0.542 nan 8.250 nan 0.000 0.469 210 I N 4.759 125.476 120.570 0.246 0.000 2.291 210 I HA 0.177 4.347 4.170 0.001 0.000 0.290 210 I C 0.169 176.553 176.117 0.445 0.000 1.050 210 I CA -0.107 61.366 61.300 0.289 0.000 1.245 210 I CB 0.672 38.804 38.000 0.219 0.000 1.405 210 I HN 0.675 nan 8.210 nan 0.000 0.478 211 E N 7.573 127.976 120.200 0.338 0.000 2.248 211 E HA 0.432 4.782 4.350 0.001 0.000 0.272 211 E C -2.160 174.653 176.600 0.356 0.000 1.008 211 E CA -1.640 54.934 56.400 0.289 0.000 0.856 211 E CB 1.243 31.032 29.700 0.148 0.000 1.120 211 E HN 0.349 nan 8.360 nan 0.000 0.397 212 P HA 0.094 nan 4.420 nan 0.000 0.274 212 P C -0.365 177.009 177.300 0.123 0.000 1.237 212 P CA -0.126 63.056 63.100 0.136 0.000 0.793 212 P CB 0.622 32.126 31.700 -0.326 0.000 0.977 213 R N 0.007 120.595 120.500 0.147 0.000 2.534 213 R HA 0.475 4.816 4.340 0.001 0.000 0.438 213 R C 0.390 176.729 176.300 0.066 0.000 0.913 213 R CA -0.363 55.790 56.100 0.089 0.000 1.130 213 R CB -0.093 30.265 30.300 0.096 0.000 1.611 213 R HN 0.553 nan 8.270 nan 0.000 0.571 214 G N 1.604 110.440 108.800 0.059 0.000 3.226 214 G HA2 0.336 4.297 3.960 0.001 0.000 0.175 214 G HA3 0.336 4.297 3.960 0.001 0.000 0.175 214 G C -1.998 172.910 174.900 0.015 0.000 1.509 214 G CA -0.307 44.809 45.100 0.027 0.000 1.046 214 G HN 0.166 nan 8.290 nan 0.000 0.768 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.101 63.100 0.002 0.000 0.800 215 P CB 0.000 31.706 31.700 0.009 0.000 0.726