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 1qyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 3 K N 1.012 121.385 120.400 -0.046 0.000 2.057 3 K HA 0.044 4.427 4.320 0.106 0.000 0.206 3 K C 1.863 178.449 176.600 -0.022 0.000 1.050 3 K CA 1.504 57.769 56.287 -0.035 0.000 0.935 3 K CB -0.722 31.756 32.500 -0.037 0.000 0.715 3 K HN 0.384 nan 8.250 nan 0.000 0.439 4 G N 0.723 109.517 108.800 -0.009 0.000 2.471 4 G HA2 -0.258 3.766 3.960 0.106 0.000 0.219 4 G HA3 -0.258 3.766 3.960 0.106 0.000 0.219 4 G C 1.228 176.226 174.900 0.164 0.000 1.125 4 G CA 0.736 45.871 45.100 0.058 0.000 0.775 4 G HN 0.469 nan 8.290 nan 0.000 0.548 5 E N 0.892 121.139 120.200 0.078 0.000 2.153 5 E HA -0.134 4.279 4.350 0.106 0.000 0.194 5 E C 2.186 178.879 176.600 0.154 0.000 0.988 5 E CA 1.328 57.789 56.400 0.103 0.000 0.811 5 E CB -0.173 29.523 29.700 -0.007 0.000 0.746 5 E HN 0.614 nan 8.360 nan 0.000 0.466 6 E N 0.053 120.292 120.200 0.064 0.000 2.160 6 E HA -0.191 4.222 4.350 0.106 0.000 0.195 6 E C 1.944 178.534 176.600 -0.017 0.000 0.991 6 E CA 1.192 57.600 56.400 0.013 0.000 0.810 6 E CB -0.150 29.529 29.700 -0.034 0.000 0.742 6 E HN 0.383 nan 8.360 nan 0.000 0.466 7 L N -0.414 120.771 121.223 -0.064 0.000 2.465 7 L HA -0.049 4.354 4.340 0.106 0.000 0.224 7 L C 1.033 177.704 176.870 -0.331 0.000 1.145 7 L CA 0.479 55.128 54.840 -0.319 0.000 0.834 7 L CB 0.044 41.684 42.059 -0.699 0.000 0.944 7 L HN 0.081 nan 8.230 nan 0.000 0.451 8 F N -1.414 118.553 119.950 0.028 0.000 2.668 8 F HA 0.066 4.655 4.527 0.102 0.000 0.301 8 F C 2.173 178.018 175.800 0.074 0.000 1.106 8 F CA 0.100 58.154 58.000 0.089 0.000 1.289 8 F CB -0.346 38.673 39.000 0.032 0.000 1.006 8 F HN -0.004 nan 8.300 nan 0.000 0.535 9 T N -2.777 111.870 114.554 0.155 0.000 2.995 9 T HA 0.211 4.625 4.350 0.106 0.000 0.269 9 T C 1.246 176.002 174.700 0.093 0.000 1.091 9 T CA 0.878 63.037 62.100 0.098 0.000 1.128 9 T CB -0.189 68.709 68.868 0.050 0.000 0.891 9 T HN 0.229 nan 8.240 nan 0.000 0.492 10 G N 0.379 109.242 108.800 0.106 0.000 3.262 10 G HA2 0.561 4.584 3.960 0.106 0.000 0.229 10 G HA3 0.561 4.584 3.960 0.106 0.000 0.229 10 G C -1.206 173.782 174.900 0.146 0.000 1.280 10 G CA -0.731 44.434 45.100 0.108 0.000 0.951 10 G HN 0.200 nan 8.290 nan 0.000 0.589 11 V N 0.607 120.590 119.914 0.116 0.000 2.455 11 V HA 0.375 4.558 4.120 0.106 0.000 0.273 11 V C -0.107 176.044 176.094 0.095 0.000 1.045 11 V CA -0.316 62.046 62.300 0.104 0.000 0.976 11 V CB 0.917 32.777 31.823 0.061 0.000 0.993 11 V HN 0.372 nan 8.190 nan 0.000 0.475 12 V N 7.853 127.845 119.914 0.129 0.000 2.417 12 V HA 0.376 4.560 4.120 0.106 0.000 0.291 12 V C -2.355 173.764 176.094 0.041 0.000 1.024 12 V CA -2.113 60.276 62.300 0.148 0.000 0.861 12 V CB 1.848 33.874 31.823 0.338 0.000 0.985 12 V HN 0.719 nan 8.190 nan 0.000 0.436 13 P HA 0.371 nan 4.420 nan 0.000 0.271 13 P C -0.747 176.531 177.300 -0.037 0.000 1.216 13 P CA 0.078 63.161 63.100 -0.028 0.000 0.776 13 P CB 0.581 32.276 31.700 -0.008 0.000 0.881 14 I N 3.131 123.648 120.570 -0.087 0.000 2.530 14 I HA 0.431 4.665 4.170 0.106 0.000 0.297 14 I C -0.284 175.795 176.117 -0.063 0.000 1.011 14 I CA -0.747 60.510 61.300 -0.071 0.000 1.107 14 I CB 1.571 39.501 38.000 -0.117 0.000 1.285 14 I HN 0.045 nan 8.210 nan 0.000 0.436 15 L N 6.190 127.395 121.223 -0.031 0.000 2.381 15 L HA 0.646 5.049 4.340 0.106 0.000 0.274 15 L C -1.070 175.819 176.870 0.032 0.000 0.988 15 L CA -0.818 54.015 54.840 -0.012 0.000 0.824 15 L CB 2.260 44.312 42.059 -0.010 0.000 1.263 15 L HN 0.269 nan 8.230 nan 0.000 0.410 16 V N 2.395 122.356 119.914 0.077 0.000 2.604 16 V HA 0.556 4.739 4.120 0.106 0.000 0.305 16 V C -0.654 175.531 176.094 0.151 0.000 1.043 16 V CA -0.683 61.710 62.300 0.156 0.000 0.888 16 V CB 2.197 34.227 31.823 0.345 0.000 0.995 16 V HN 0.602 nan 8.190 nan 0.000 0.429 17 E N 4.078 124.346 120.200 0.112 0.000 2.260 17 E HA 0.559 4.972 4.350 0.106 0.000 0.266 17 E C -1.397 175.239 176.600 0.060 0.000 0.887 17 E CA -0.423 56.030 56.400 0.088 0.000 0.777 17 E CB 3.062 32.792 29.700 0.050 0.000 1.205 17 E HN 0.643 nan 8.360 nan 0.000 0.414 18 L N 2.291 123.546 121.223 0.053 0.000 2.386 18 L HA 0.539 4.942 4.340 0.106 0.000 0.271 18 L C -1.319 175.490 176.870 -0.103 0.000 0.993 18 L CA -0.556 54.273 54.840 -0.019 0.000 0.819 18 L CB 1.666 43.723 42.059 -0.004 0.000 1.294 18 L HN 0.200 nan 8.230 nan 0.000 0.414 19 D N 3.781 124.075 120.400 -0.177 0.000 2.408 19 D HA 0.635 5.338 4.640 0.106 0.000 0.243 19 D C -0.383 175.649 176.300 -0.447 0.000 1.075 19 D CA -0.002 53.839 54.000 -0.266 0.000 0.832 19 D CB 2.187 42.893 40.800 -0.157 0.000 1.162 19 D HN 0.748 nan 8.370 nan 0.000 0.515 20 G N 0.636 108.921 108.800 -0.859 0.000 2.533 20 G HA2 0.516 4.539 3.960 0.106 0.000 0.304 20 G HA3 0.516 4.539 3.960 0.106 0.000 0.304 20 G C -1.382 173.065 174.900 -0.756 0.000 1.263 20 G CA -0.476 43.967 45.100 -1.095 0.000 0.964 20 G HN 0.269 nan 8.290 nan 0.000 0.479 21 D N 0.244 120.450 120.400 -0.323 0.000 2.478 21 D HA 0.353 5.057 4.640 0.106 0.000 0.240 21 D C -1.280 175.083 176.300 0.104 0.000 1.364 21 D CA -0.209 53.772 54.000 -0.032 0.000 0.987 21 D CB 1.846 42.624 40.800 -0.037 0.000 1.328 21 D HN 0.165 nan 8.370 nan 0.000 0.584 22 V N 4.573 124.624 119.914 0.229 0.000 2.350 22 V HA 0.302 4.486 4.120 0.106 0.000 0.285 22 V C 0.429 176.663 176.094 0.233 0.000 1.014 22 V CA -0.752 61.664 62.300 0.194 0.000 0.831 22 V CB 1.159 33.002 31.823 0.034 0.000 1.000 22 V HN 0.649 nan 8.190 nan 0.000 0.433 23 N N 4.023 122.876 118.700 0.255 0.000 2.693 23 N HA -0.223 4.581 4.740 0.106 0.000 0.249 23 N C 1.145 176.747 175.510 0.153 0.000 1.119 23 N CA 1.954 55.149 53.050 0.241 0.000 0.717 23 N CB -1.035 37.626 38.487 0.289 0.000 1.071 23 N HN 1.438 nan 8.380 nan 0.000 0.555 24 G N -2.111 106.749 108.800 0.099 0.000 2.194 24 G HA2 -0.297 3.727 3.960 0.106 0.000 0.236 24 G HA3 -0.297 3.727 3.960 0.106 0.000 0.236 24 G C -0.314 174.545 174.900 -0.069 0.000 0.987 24 G CA 0.202 45.293 45.100 -0.015 0.000 0.635 24 G HN 0.636 nan 8.290 nan 0.000 0.520 25 H N 1.746 120.855 119.070 0.064 0.000 2.911 25 H HA 0.303 4.923 4.556 0.107 0.000 0.273 25 H C 0.399 175.830 175.328 0.172 0.000 1.157 25 H CA 0.084 56.180 56.048 0.079 0.000 1.402 25 H CB 0.468 30.250 29.762 0.033 0.000 1.463 25 H HN 0.307 nan 8.280 nan 0.000 0.475 26 K N 3.764 124.281 120.400 0.194 0.000 2.249 26 K HA 0.306 4.689 4.320 0.106 0.000 0.280 26 K C -0.374 176.374 176.600 0.248 0.000 1.033 26 K CA -0.205 56.165 56.287 0.138 0.000 0.946 26 K CB 0.831 33.350 32.500 0.032 0.000 1.005 26 K HN 0.377 nan 8.250 nan 0.000 0.469 27 F N -2.150 117.782 119.950 -0.030 0.000 2.711 27 F HA 0.601 5.182 4.527 0.088 0.000 0.313 27 F C -1.107 174.672 175.800 -0.034 0.000 1.141 27 F CA -1.028 56.949 58.000 -0.039 0.000 0.941 27 F CB 1.413 40.365 39.000 -0.081 0.000 1.349 27 F HN 0.224 nan 8.300 nan 0.000 0.464 28 S N 0.785 116.565 115.700 0.133 0.000 2.541 28 S HA 0.806 5.339 4.470 0.106 0.000 0.280 28 S C -1.521 173.193 174.600 0.191 0.000 1.112 28 S CA -0.730 57.500 58.200 0.050 0.000 0.925 28 S CB 2.086 65.305 63.200 0.031 0.000 1.067 28 S HN 0.645 nan 8.310 nan 0.000 0.479 29 V N 1.968 121.991 119.914 0.181 0.000 2.656 29 V HA 0.715 4.899 4.120 0.106 0.000 0.307 29 V C -0.269 175.977 176.094 0.253 0.000 1.051 29 V CA -0.599 61.875 62.300 0.290 0.000 0.893 29 V CB 2.010 34.047 31.823 0.357 0.000 0.999 29 V HN 0.806 nan 8.190 nan 0.000 0.426 30 S N 2.671 118.538 115.700 0.277 0.000 2.473 30 S HA 0.862 5.395 4.470 0.106 0.000 0.307 30 S C -0.142 174.608 174.600 0.250 0.000 1.094 30 S CA -0.044 58.282 58.200 0.210 0.000 1.070 30 S CB 1.368 64.647 63.200 0.131 0.000 1.019 30 S HN 1.184 nan 8.310 nan 0.000 0.480 31 G N 2.814 111.732 108.800 0.196 0.000 2.591 31 G HA2 0.660 4.683 3.960 0.106 0.000 0.306 31 G HA3 0.660 4.683 3.960 0.106 0.000 0.306 31 G C -1.651 173.168 174.900 -0.134 0.000 1.334 31 G CA -0.606 44.483 45.100 -0.018 0.000 0.981 31 G HN 0.646 nan 8.290 nan 0.000 0.491 32 E N -0.273 119.763 120.200 -0.274 0.000 2.314 32 E HA 0.709 5.122 4.350 0.106 0.000 0.272 32 E C -0.061 176.382 176.600 -0.263 0.000 0.884 32 E CA -0.761 55.519 56.400 -0.200 0.000 0.753 32 E CB 2.779 32.398 29.700 -0.135 0.000 1.213 32 E HN 0.910 nan 8.360 nan 0.000 0.432 33 G N 1.445 110.122 108.800 -0.205 0.000 2.348 33 G HA2 0.322 4.346 3.960 0.106 0.000 0.296 33 G HA3 0.322 4.346 3.960 0.106 0.000 0.296 33 G C -1.509 173.275 174.900 -0.192 0.000 1.258 33 G CA -0.684 44.287 45.100 -0.216 0.000 0.868 33 G HN 0.397 nan 8.290 nan 0.000 0.488 34 E N -1.335 118.731 120.200 -0.224 0.000 2.340 34 E HA 0.580 4.994 4.350 0.106 0.000 0.273 34 E C -0.670 175.706 176.600 -0.373 0.000 0.891 34 E CA -0.903 55.358 56.400 -0.232 0.000 0.757 34 E CB 2.636 32.250 29.700 -0.144 0.000 1.231 34 E HN 0.803 nan 8.360 nan 0.000 0.439 35 G N 1.010 109.504 108.800 -0.510 0.000 2.566 35 G HA2 0.417 4.441 3.960 0.106 0.000 0.311 35 G HA3 0.417 4.441 3.960 0.106 0.000 0.311 35 G C -1.376 173.402 174.900 -0.202 0.000 1.322 35 G CA -0.318 44.293 45.100 -0.815 0.000 0.969 35 G HN 0.360 nan 8.290 nan 0.000 0.490 36 D N 1.669 122.085 120.400 0.026 0.000 2.375 36 D HA 0.444 5.147 4.640 0.106 0.000 0.259 36 D C 1.200 177.686 176.300 0.311 0.000 1.235 36 D CA -0.150 53.990 54.000 0.234 0.000 0.924 36 D CB 1.365 42.313 40.800 0.247 0.000 1.143 36 D HN 0.363 nan 8.370 nan 0.000 0.529 37 A N 2.185 125.270 122.820 0.442 0.000 2.024 37 A HA -0.142 4.241 4.320 0.106 0.000 0.220 37 A C 1.967 179.618 177.584 0.113 0.000 1.164 37 A CA 1.599 53.831 52.037 0.325 0.000 0.643 37 A CB -0.340 18.849 19.000 0.316 0.000 0.806 37 A HN 0.527 nan 8.150 nan 0.000 0.451 38 T N -1.349 113.197 114.554 -0.013 0.000 2.803 38 T HA -0.143 4.271 4.350 0.106 0.000 0.269 38 T C 0.893 175.282 174.700 -0.517 0.000 1.052 38 T CA 1.755 63.659 62.100 -0.325 0.000 1.136 38 T CB -0.369 68.175 68.868 -0.540 0.000 0.864 38 T HN 0.688 nan 8.240 nan 0.000 0.467 39 Y N -0.403 119.979 120.300 0.136 0.000 2.557 39 Y HA 0.472 5.083 4.550 0.103 0.000 0.247 39 Y C 1.621 177.629 175.900 0.181 0.000 1.164 39 Y CA -0.866 57.320 58.100 0.143 0.000 1.218 39 Y CB -0.026 38.526 38.460 0.152 0.000 1.210 39 Y HN 0.185 nan 8.280 nan 0.000 0.529 40 G N 1.600 110.537 108.800 0.228 0.000 2.305 40 G HA2 -0.357 3.667 3.960 0.106 0.000 0.287 40 G HA3 -0.357 3.667 3.960 0.106 0.000 0.287 40 G C 0.149 175.153 174.900 0.174 0.000 1.036 40 G CA 0.544 45.763 45.100 0.199 0.000 0.887 40 G HN 0.373 nan 8.290 nan 0.000 0.505 41 K N -0.413 120.071 120.400 0.141 0.000 2.206 41 K HA 0.705 5.089 4.320 0.106 0.000 0.264 41 K C -0.587 175.897 176.600 -0.194 0.000 0.967 41 K CA -0.987 55.235 56.287 -0.107 0.000 0.844 41 K CB 0.593 33.099 32.500 0.010 0.000 1.099 41 K HN 0.068 nan 8.250 nan 0.000 0.441 42 L N 2.907 123.931 121.223 -0.331 0.000 2.410 42 L HA 0.403 4.806 4.340 0.106 0.000 0.270 42 L C -0.592 176.096 176.870 -0.303 0.000 0.983 42 L CA -0.575 54.077 54.840 -0.314 0.000 0.822 42 L CB 1.982 43.901 42.059 -0.234 0.000 1.285 42 L HN 0.722 nan 8.230 nan 0.000 0.409 43 T N 1.321 115.715 114.554 -0.266 0.000 2.847 43 T HA 0.880 5.294 4.350 0.106 0.000 0.291 43 T C -0.588 173.969 174.700 -0.237 0.000 0.998 43 T CA -0.563 61.404 62.100 -0.222 0.000 0.967 43 T CB 0.838 69.598 68.868 -0.180 0.000 0.954 43 T HN 0.347 nan 8.240 nan 0.000 0.441 44 L N 2.022 123.092 121.223 -0.255 0.000 2.409 44 L HA 0.657 5.061 4.340 0.106 0.000 0.262 44 L C -0.493 176.067 176.870 -0.517 0.000 0.992 44 L CA -0.946 53.637 54.840 -0.428 0.000 0.817 44 L CB 2.814 44.554 42.059 -0.532 0.000 1.350 44 L HN 0.613 nan 8.230 nan 0.000 0.411 45 K N 2.192 122.229 120.400 -0.606 0.000 2.376 45 K HA 0.618 5.001 4.320 0.106 0.000 0.257 45 K C -1.738 174.500 176.600 -0.604 0.000 0.939 45 K CA -0.405 55.615 56.287 -0.445 0.000 0.809 45 K CB 1.138 33.502 32.500 -0.225 0.000 1.121 45 K HN 0.313 nan 8.250 nan 0.000 0.425 46 F N 4.378 124.272 119.950 -0.092 0.000 2.480 46 F HA 0.542 5.174 4.527 0.175 0.000 0.329 46 F C 0.070 175.846 175.800 -0.039 0.000 1.091 46 F CA -0.895 57.079 58.000 -0.043 0.000 0.972 46 F CB 1.474 40.455 39.000 -0.032 0.000 1.150 46 F HN 0.231 nan 8.300 nan 0.000 0.467 47 I N 2.085 122.850 120.570 0.326 0.000 2.533 47 I HA 0.233 4.467 4.170 0.106 0.000 0.290 47 I C -1.075 175.311 176.117 0.448 0.000 1.056 47 I CA -0.685 60.807 61.300 0.319 0.000 1.057 47 I CB 2.012 40.113 38.000 0.169 0.000 1.240 47 I HN 0.596 nan 8.210 nan 0.000 0.423 48 C N 5.123 124.735 119.300 0.521 0.000 2.442 48 C HA 0.218 4.742 4.460 0.106 0.000 0.362 48 C C 1.822 176.955 174.990 0.239 0.000 1.242 48 C CA -0.032 59.213 59.018 0.378 0.000 1.741 48 C CB -0.765 27.148 27.740 0.288 0.000 2.378 48 C HN 0.974 nan 8.230 nan 0.000 0.549 49 T N 0.905 115.577 114.554 0.197 0.000 3.085 49 T HA -0.083 4.330 4.350 0.106 0.000 0.263 49 T C 1.227 175.991 174.700 0.107 0.000 1.127 49 T CA 1.418 63.598 62.100 0.134 0.000 1.103 49 T CB -0.403 68.532 68.868 0.112 0.000 0.921 49 T HN 0.836 nan 8.240 nan 0.000 0.510 50 T N -2.071 112.555 114.554 0.120 0.000 3.086 50 T HA 0.619 5.033 4.350 0.106 0.000 0.250 50 T C 1.299 176.047 174.700 0.081 0.000 1.074 50 T CA 0.114 62.272 62.100 0.096 0.000 0.988 50 T CB 0.151 69.087 68.868 0.114 0.000 0.988 50 T HN 0.802 nan 8.240 nan 0.000 0.530 51 G N 1.363 110.214 108.800 0.084 0.000 2.436 51 G HA2 -0.039 3.984 3.960 0.106 0.000 0.205 51 G HA3 -0.039 3.984 3.960 0.106 0.000 0.205 51 G C -1.213 173.722 174.900 0.058 0.000 1.188 51 G CA -0.689 44.449 45.100 0.063 0.000 1.267 51 G HN 0.502 nan 8.290 nan 0.000 0.536 52 K N 0.273 120.682 120.400 0.014 0.000 2.172 52 K HA 0.639 5.023 4.320 0.106 0.000 0.276 52 K C -0.356 176.170 176.600 -0.123 0.000 1.013 52 K CA -0.689 55.580 56.287 -0.030 0.000 0.913 52 K CB 1.300 33.765 32.500 -0.057 0.000 1.055 52 K HN 0.427 nan 8.250 nan 0.000 0.461 53 L N 7.077 128.162 121.223 -0.230 0.000 2.410 53 L HA 0.166 4.570 4.340 0.106 0.000 0.273 53 L C -1.591 175.013 176.870 -0.444 0.000 1.144 53 L CA -1.102 53.421 54.840 -0.528 0.000 0.863 53 L CB 0.983 42.489 42.059 -0.921 0.000 1.140 53 L HN 0.639 nan 8.230 nan 0.000 0.463 54 P HA -0.021 nan 4.420 nan 0.000 0.241 54 P C -0.259 176.771 177.300 -0.449 0.000 1.191 54 P CA 0.537 63.396 63.100 -0.402 0.000 0.771 54 P CB 0.102 31.535 31.700 -0.445 0.000 0.929 55 V N -4.786 114.735 119.914 -0.655 0.000 2.960 55 V HA 0.695 4.878 4.120 0.106 0.000 0.315 55 V C -3.152 172.554 176.094 -0.647 0.000 1.087 55 V CA -3.378 58.489 62.300 -0.721 0.000 0.982 55 V CB 1.406 32.873 31.823 -0.594 0.000 1.039 55 V HN -0.319 nan 8.190 nan 0.000 0.437 56 P HA 0.257 nan 4.420 nan 0.000 0.275 56 P C -0.173 177.034 177.300 -0.154 0.000 1.228 56 P CA 0.049 62.983 63.100 -0.278 0.000 0.786 56 P CB 0.498 32.072 31.700 -0.209 0.000 0.927 57 W N 3.301 124.623 121.300 0.037 0.000 2.321 57 W HA -0.133 4.559 4.660 0.053 0.000 0.306 57 W C -0.704 175.855 176.519 0.066 0.000 1.217 57 W CA 1.416 58.808 57.345 0.078 0.000 1.257 57 W CB -2.362 27.236 29.460 0.231 0.000 1.145 57 W HN 0.558 nan 8.180 nan 0.000 0.509 58 P HA -0.188 nan 4.420 nan 0.000 0.219 58 P C 1.629 179.138 177.300 0.348 0.000 1.146 58 P CA 2.657 65.943 63.100 0.310 0.000 0.808 58 P CB -0.457 31.418 31.700 0.291 0.000 0.779 59 T N -3.854 110.777 114.554 0.130 0.000 3.035 59 T HA -0.015 4.398 4.350 0.106 0.000 0.268 59 T C 1.466 176.461 174.700 0.491 0.000 1.109 59 T CA 0.829 63.102 62.100 0.288 0.000 1.119 59 T CB -0.867 68.076 68.868 0.124 0.000 0.900 59 T HN 0.074 nan 8.240 nan 0.000 0.503 60 L N 0.283 121.684 121.223 0.296 0.000 2.616 60 L HA 0.242 4.645 4.340 0.106 0.000 0.229 60 L C 2.491 179.441 176.870 0.134 0.000 1.110 60 L CA -0.079 54.884 54.840 0.205 0.000 0.884 60 L CB -0.111 41.990 42.059 0.070 0.000 1.115 60 L HN 0.121 nan 8.230 nan 0.000 0.481 61 V N 0.742 120.737 119.914 0.135 0.000 2.282 61 V HA -0.348 3.836 4.120 0.106 0.000 0.249 61 V C 2.783 178.910 176.094 0.055 0.000 1.057 61 V CA 2.816 65.097 62.300 -0.032 0.000 1.032 61 V CB -1.045 30.569 31.823 -0.348 0.000 0.645 61 V HN 0.670 nan 8.190 nan 0.000 0.447 62 T N -3.334 111.358 114.554 0.232 0.000 2.915 62 T HA -0.172 4.242 4.350 0.106 0.000 0.269 62 T C 1.712 176.579 174.700 0.278 0.000 1.071 62 T CA 1.856 64.142 62.100 0.310 0.000 1.132 62 T CB -0.536 68.620 68.868 0.481 0.000 0.878 62 T HN 0.483 nan 8.240 nan 0.000 0.479 63 T N 1.776 116.472 114.554 0.237 0.000 2.851 63 T HA 0.300 4.713 4.350 0.106 0.000 0.262 63 T C 0.986 175.748 174.700 0.103 0.000 1.043 63 T CA 0.324 62.529 62.100 0.176 0.000 1.140 63 T CB -0.299 68.654 68.868 0.142 0.000 0.872 63 T HN 0.283 nan 8.240 nan 0.000 0.446 69 Q N 0.423 120.168 119.800 -0.090 0.000 2.541 69 Q HA -0.060 4.343 4.340 0.106 0.000 0.215 69 Q C 1.957 177.574 176.000 -0.638 0.000 0.977 69 Q CA 1.547 57.050 55.803 -0.500 0.000 0.934 69 Q CB -0.025 28.110 28.738 -1.005 0.000 0.988 69 Q HN 1.128 nan 8.270 nan 0.000 0.521 70 C N -1.885 117.220 119.300 -0.325 0.000 2.522 70 C HA 0.090 4.613 4.460 0.106 0.000 0.271 70 C C 1.408 175.974 174.990 -0.706 0.000 1.425 70 C CA -0.462 58.295 59.018 -0.434 0.000 1.751 70 C CB -1.249 26.308 27.740 -0.306 0.000 1.775 70 C HN 0.236 nan 8.230 nan 0.000 0.557 71 F N 1.890 121.776 119.950 -0.106 0.000 2.693 71 F HA 0.262 4.847 4.527 0.097 0.000 0.303 71 F C 1.404 177.192 175.800 -0.020 0.000 1.097 71 F CA -0.144 57.849 58.000 -0.012 0.000 1.330 71 F CB -0.370 38.669 39.000 0.064 0.000 1.067 71 F HN 0.021 nan 8.300 nan 0.000 0.565 72 S N 0.971 116.705 115.700 0.057 0.000 2.562 72 S HA 0.133 4.666 4.470 0.106 0.000 0.281 72 S C 0.523 175.203 174.600 0.133 0.000 1.333 72 S CA -0.555 57.691 58.200 0.075 0.000 1.052 72 S CB 0.632 63.879 63.200 0.079 0.000 0.884 72 S HN 0.248 nan 8.310 nan 0.000 0.506 73 R N 2.309 122.847 120.500 0.064 0.000 2.210 73 R HA 0.180 4.584 4.340 0.106 0.000 0.338 73 R C -1.557 174.739 176.300 -0.008 0.000 1.062 73 R CA -0.187 55.947 56.100 0.057 0.000 0.902 73 R CB 0.105 30.428 30.300 0.037 0.000 1.050 73 R HN 0.573 nan 8.270 nan 0.000 0.461 74 Y N 6.024 126.286 120.300 -0.063 0.000 2.341 74 Y HA 0.296 4.907 4.550 0.102 0.000 0.340 74 Y C -1.744 174.090 175.900 -0.110 0.000 0.997 74 Y CA -2.220 55.824 58.100 -0.092 0.000 1.149 74 Y CB 1.376 39.782 38.460 -0.091 0.000 1.171 74 Y HN 0.578 nan 8.280 nan 0.000 0.494 75 P HA -0.034 nan 4.420 nan 0.000 0.269 75 P C 0.445 177.710 177.300 -0.059 0.000 1.215 75 P CA 0.148 63.204 63.100 -0.073 0.000 0.780 75 P CB 0.857 32.461 31.700 -0.159 0.000 0.898 76 D N 0.889 121.304 120.400 0.024 0.000 2.149 76 D HA -0.271 4.432 4.640 0.106 0.000 0.194 76 D C 1.490 177.816 176.300 0.044 0.000 1.001 76 D CA 1.406 55.429 54.000 0.038 0.000 0.849 76 D CB -0.170 40.666 40.800 0.061 0.000 0.939 76 D HN 0.564 nan 8.370 nan 0.000 0.449 77 H N -0.829 118.254 119.070 0.021 0.000 2.559 77 H HA 0.043 4.663 4.556 0.107 0.000 0.273 77 H C 1.202 176.568 175.328 0.063 0.000 1.000 77 H CA 0.586 56.650 56.048 0.028 0.000 1.195 77 H CB -0.237 29.538 29.762 0.022 0.000 1.368 77 H HN 0.334 nan 8.280 nan 0.000 0.592 78 M N 0.160 119.601 119.600 -0.265 0.000 2.306 78 M HA 0.147 4.691 4.480 0.106 0.000 0.292 78 M C 1.456 177.791 176.300 0.060 0.000 1.018 78 M CA -0.089 55.173 55.300 -0.063 0.000 1.007 78 M CB 0.725 33.193 32.600 -0.219 0.000 1.510 78 M HN -0.000 nan 8.290 nan 0.000 0.537 79 K N 1.200 121.584 120.400 -0.026 0.000 2.281 79 K HA -0.149 4.235 4.320 0.106 0.000 0.203 79 K C 1.938 178.419 176.600 -0.199 0.000 1.046 79 K CA 1.001 57.237 56.287 -0.086 0.000 0.938 79 K CB 0.041 32.500 32.500 -0.068 0.000 0.737 79 K HN 0.431 nan 8.250 nan 0.000 0.458 80 Q N -0.071 119.572 119.800 -0.262 0.000 2.482 80 Q HA -0.116 4.287 4.340 0.106 0.000 0.209 80 Q C 0.512 176.226 176.000 -0.477 0.000 0.961 80 Q CA 1.254 56.840 55.803 -0.362 0.000 0.945 80 Q CB 0.042 28.548 28.738 -0.385 0.000 1.012 80 Q HN 0.482 nan 8.270 nan 0.000 0.515 81 H N 0.184 119.152 119.070 -0.169 0.000 2.594 81 H HA 0.196 4.815 4.556 0.105 0.000 0.279 81 H C -0.426 174.713 175.328 -0.316 0.000 1.042 81 H CA -0.218 55.717 56.048 -0.188 0.000 1.177 81 H CB 0.650 30.260 29.762 -0.253 0.000 1.524 81 H HN 0.218 nan 8.280 nan 0.000 0.537 82 D N 1.013 121.107 120.400 -0.509 0.000 2.483 82 D HA -0.053 4.650 4.640 0.106 0.000 0.220 82 D C 0.995 177.045 176.300 -0.416 0.000 1.173 82 D CA -0.394 53.107 54.000 -0.831 0.000 0.964 82 D CB -0.271 39.907 40.800 -1.036 0.000 1.046 82 D HN 0.068 nan 8.370 nan 0.000 0.517 83 F N 3.811 123.482 119.950 -0.465 0.000 2.075 83 F HA -0.156 4.431 4.527 0.100 0.000 0.297 83 F C 1.357 176.922 175.800 -0.393 0.000 1.113 83 F CA 1.324 59.055 58.000 -0.449 0.000 1.218 83 F CB -0.328 38.309 39.000 -0.605 0.000 0.984 83 F HN 0.210 nan 8.300 nan 0.000 0.472 84 F N 1.283 120.989 119.950 -0.406 0.000 2.063 84 F HA -0.270 4.329 4.527 0.120 0.000 0.298 84 F C 2.441 178.041 175.800 -0.334 0.000 1.109 84 F CA 2.198 59.935 58.000 -0.437 0.000 1.212 84 F CB -1.248 37.620 39.000 -0.219 0.000 0.973 84 F HN -0.065 nan 8.300 nan 0.000 0.480 85 K N 0.021 120.289 120.400 -0.220 0.000 2.155 85 K HA -0.085 4.298 4.320 0.106 0.000 0.203 85 K C 2.254 178.779 176.600 -0.124 0.000 1.052 85 K CA 1.349 57.476 56.287 -0.267 0.000 0.948 85 K CB -0.390 31.842 32.500 -0.446 0.000 0.728 85 K HN 0.341 nan 8.250 nan 0.000 0.448 86 S N 0.853 116.409 115.700 -0.241 0.000 2.442 86 S HA -0.071 4.463 4.470 0.106 0.000 0.236 86 S C 2.068 176.552 174.600 -0.193 0.000 1.007 86 S CA 0.906 58.983 58.200 -0.206 0.000 0.965 86 S CB -0.098 62.962 63.200 -0.234 0.000 0.773 86 S HN 0.263 nan 8.310 nan 0.000 0.504 87 A N 1.037 123.689 122.820 -0.280 0.000 2.169 87 A HA 0.397 4.781 4.320 0.106 0.000 0.212 87 A C 1.036 178.634 177.584 0.025 0.000 1.153 87 A CA 0.174 52.107 52.037 -0.174 0.000 0.756 87 A CB -0.330 18.500 19.000 -0.283 0.000 0.813 87 A HN 0.481 nan 8.150 nan 0.000 0.471 88 M N 0.208 119.868 119.600 0.099 0.000 2.255 88 M HA 0.198 4.741 4.480 0.106 0.000 0.336 88 M C -1.489 174.866 176.300 0.093 0.000 1.135 88 M CA -2.460 52.968 55.300 0.213 0.000 1.145 88 M CB 0.122 33.007 32.600 0.476 0.000 1.473 88 M HN -0.004 nan 8.290 nan 0.000 0.462 89 P HA -0.064 nan 4.420 nan 0.000 0.225 89 P C 0.486 177.886 177.300 0.165 0.000 1.156 89 P CA 1.134 64.320 63.100 0.144 0.000 0.787 89 P CB 0.270 31.952 31.700 -0.031 0.000 0.802 90 E N 0.442 120.697 120.200 0.091 0.000 2.118 90 E HA 0.076 4.489 4.350 0.106 0.000 0.195 90 E C 1.446 178.086 176.600 0.067 0.000 0.992 90 E CA 1.336 57.777 56.400 0.069 0.000 0.804 90 E CB -0.907 28.823 29.700 0.051 0.000 0.741 90 E HN 0.372 nan 8.360 nan 0.000 0.458 91 G N -0.586 108.263 108.800 0.081 0.000 2.660 91 G HA2 -0.143 3.881 3.960 0.106 0.000 0.215 91 G HA3 -0.143 3.881 3.960 0.106 0.000 0.215 91 G C -0.850 174.115 174.900 0.110 0.000 1.345 91 G CA -0.390 44.727 45.100 0.029 0.000 0.877 91 G HN 0.328 nan 8.290 nan 0.000 0.549 92 Y N -3.399 116.961 120.300 0.100 0.000 2.615 92 Y HA 0.766 5.373 4.550 0.095 0.000 0.341 92 Y C -0.220 175.773 175.900 0.154 0.000 1.089 92 Y CA -1.586 56.610 58.100 0.160 0.000 1.049 92 Y CB 1.294 39.919 38.460 0.276 0.000 1.296 92 Y HN 0.720 nan 8.280 nan 0.000 0.470 93 V N 2.680 122.807 119.914 0.355 0.000 2.370 93 V HA 0.334 4.518 4.120 0.106 0.000 0.279 93 V C -0.556 175.741 176.094 0.338 0.000 1.029 93 V CA -0.509 61.934 62.300 0.239 0.000 0.870 93 V CB 1.178 33.093 31.823 0.153 0.000 0.984 93 V HN 0.836 nan 8.190 nan 0.000 0.451 94 Q N 4.132 124.122 119.800 0.317 0.000 2.348 94 Q HA 0.456 4.860 4.340 0.106 0.000 0.265 94 Q C -0.741 175.366 176.000 0.179 0.000 0.998 94 Q CA -0.425 55.566 55.803 0.313 0.000 0.831 94 Q CB 1.319 30.313 28.738 0.426 0.000 1.251 94 Q HN 0.776 nan 8.270 nan 0.000 0.456 95 E N 3.459 123.729 120.200 0.116 0.000 2.183 95 E HA 0.531 4.944 4.350 0.106 0.000 0.271 95 E C -0.936 175.683 176.600 0.031 0.000 0.919 95 E CA -0.741 55.697 56.400 0.064 0.000 0.781 95 E CB 1.898 31.616 29.700 0.030 0.000 1.140 95 E HN 0.428 nan 8.360 nan 0.000 0.402 96 R N 1.022 121.549 120.500 0.046 0.000 2.771 96 R HA 0.489 4.892 4.340 0.106 0.000 0.274 96 R C -1.144 175.177 176.300 0.034 0.000 0.987 96 R CA -0.806 55.310 56.100 0.027 0.000 0.908 96 R CB 2.493 32.835 30.300 0.070 0.000 1.213 96 R HN 0.378 nan 8.270 nan 0.000 0.468 97 T N 2.736 117.302 114.554 0.019 0.000 2.864 97 T HA 0.453 4.866 4.350 0.106 0.000 0.299 97 T C -0.142 174.490 174.700 -0.112 0.000 1.011 97 T CA -0.453 61.664 62.100 0.028 0.000 0.975 97 T CB 0.572 69.505 68.868 0.109 0.000 0.962 97 T HN 0.315 nan 8.240 nan 0.000 0.448 98 I N 2.972 123.431 120.570 -0.186 0.000 2.330 98 I HA 0.282 4.516 4.170 0.106 0.000 0.286 98 I C 0.245 176.085 176.117 -0.462 0.000 1.025 98 I CA -0.478 60.507 61.300 -0.524 0.000 1.197 98 I CB 1.119 38.742 38.000 -0.628 0.000 1.358 98 I HN 0.465 nan 8.210 nan 0.000 0.467 99 S N 6.464 121.900 115.700 -0.439 0.000 2.410 99 S HA 0.461 4.995 4.470 0.106 0.000 0.304 99 S C -0.371 173.996 174.600 -0.389 0.000 1.095 99 S CA -0.449 57.565 58.200 -0.308 0.000 1.089 99 S CB 0.148 63.234 63.200 -0.189 0.000 0.968 99 S HN 0.243 nan 8.310 nan 0.000 0.480 100 F N 2.843 122.683 119.950 -0.182 0.000 2.424 100 F HA 0.295 4.870 4.527 0.080 0.000 0.356 100 F C 0.905 176.637 175.800 -0.113 0.000 1.110 100 F CA -0.702 57.228 58.000 -0.117 0.000 1.161 100 F CB 0.662 39.610 39.000 -0.087 0.000 1.115 100 F HN 0.378 nan 8.300 nan 0.000 0.507 101 K N 3.927 124.366 120.400 0.066 0.000 2.472 101 K HA -0.076 4.307 4.320 0.106 0.000 0.280 101 K C 0.099 176.717 176.600 0.030 0.000 1.028 101 K CA 0.386 56.685 56.287 0.020 0.000 1.045 101 K CB 0.161 32.667 32.500 0.010 0.000 0.902 101 K HN 0.722 nan 8.250 nan 0.000 0.478 102 D N 1.793 122.189 120.400 -0.007 0.000 3.012 102 D HA -0.214 4.490 4.640 0.106 0.000 0.222 102 D C -0.404 175.881 176.300 -0.026 0.000 1.167 102 D CA 1.339 55.329 54.000 -0.015 0.000 0.854 102 D CB -0.462 40.337 40.800 -0.003 0.000 1.107 102 D HN 0.683 nan 8.370 nan 0.000 0.421 103 D N -2.033 118.336 120.400 -0.051 0.000 3.009 103 D HA 0.546 5.249 4.640 0.106 0.000 0.318 103 D C 0.787 176.889 176.300 -0.330 0.000 1.273 103 D CA 0.233 54.157 54.000 -0.127 0.000 1.001 103 D CB 0.712 41.489 40.800 -0.038 0.000 1.411 103 D HN 0.001 nan 8.370 nan 0.000 0.577 104 G N -0.749 107.536 108.800 -0.859 0.000 2.489 104 G HA2 0.460 4.484 3.960 0.106 0.000 0.271 104 G HA3 0.460 4.484 3.960 0.106 0.000 0.271 104 G C -0.464 173.927 174.900 -0.847 0.000 1.427 104 G CA -0.178 44.143 45.100 -1.299 0.000 1.057 104 G HN 0.664 nan 8.290 nan 0.000 0.532 105 N N -3.120 115.234 118.700 -0.576 0.000 2.277 105 N HA 0.456 5.259 4.740 0.106 0.000 0.286 105 N C -1.905 173.827 175.510 0.369 0.000 1.140 105 N CA -0.832 52.206 53.050 -0.021 0.000 0.799 105 N CB 1.633 40.092 38.487 -0.047 0.000 1.596 105 N HN 0.317 nan 8.380 nan 0.000 0.473 106 Y N 0.174 120.666 120.300 0.319 0.000 2.360 106 Y HA 0.507 5.098 4.550 0.069 0.000 0.337 106 Y C -0.099 175.871 175.900 0.117 0.000 1.039 106 Y CA -1.069 57.194 58.100 0.271 0.000 1.109 106 Y CB 1.759 40.389 38.460 0.284 0.000 1.201 106 Y HN 0.455 nan 8.280 nan 0.000 0.458 107 K N 2.162 122.719 120.400 0.262 0.000 2.450 107 K HA 0.471 4.854 4.320 0.106 0.000 0.257 107 K C -0.656 176.007 176.600 0.105 0.000 0.953 107 K CA -0.560 55.813 56.287 0.144 0.000 0.844 107 K CB 1.468 34.034 32.500 0.110 0.000 1.103 107 K HN 0.764 nan 8.250 nan 0.000 0.429 108 T N 0.103 114.712 114.554 0.091 0.000 2.885 108 T HA 0.533 4.946 4.350 0.106 0.000 0.285 108 T C -0.507 174.230 174.700 0.062 0.000 1.019 108 T CA -1.003 61.136 62.100 0.066 0.000 1.010 108 T CB 1.969 70.886 68.868 0.082 0.000 1.022 108 T HN 0.522 nan 8.240 nan 0.000 0.466 109 R N 1.019 121.549 120.500 0.049 0.000 2.538 109 R HA 0.686 5.089 4.340 0.106 0.000 0.292 109 R C -1.663 174.669 176.300 0.054 0.000 1.008 109 R CA -0.643 55.490 56.100 0.056 0.000 0.896 109 R CB 1.619 31.944 30.300 0.042 0.000 1.187 109 R HN 1.006 nan 8.270 nan 0.000 0.440 110 A N 3.627 126.494 122.820 0.079 0.000 2.414 110 A HA 0.485 4.869 4.320 0.106 0.000 0.306 110 A C -1.227 176.390 177.584 0.056 0.000 1.054 110 A CA -0.728 51.350 52.037 0.068 0.000 0.724 110 A CB 1.750 20.806 19.000 0.093 0.000 1.267 110 A HN 0.778 nan 8.150 nan 0.000 0.418 111 E N 1.066 121.274 120.200 0.013 0.000 2.114 111 E HA 0.479 4.893 4.350 0.106 0.000 0.266 111 E C -1.328 175.214 176.600 -0.097 0.000 0.896 111 E CA -0.497 55.888 56.400 -0.025 0.000 0.750 111 E CB 1.957 31.651 29.700 -0.010 0.000 1.121 111 E HN 0.361 nan 8.360 nan 0.000 0.413 112 V N 5.119 124.887 119.914 -0.243 0.000 2.357 112 V HA 0.410 4.593 4.120 0.106 0.000 0.284 112 V C -0.120 175.753 176.094 -0.369 0.000 1.018 112 V CA -0.494 61.583 62.300 -0.371 0.000 0.841 112 V CB 0.701 32.125 31.823 -0.664 0.000 0.991 112 V HN 0.656 nan 8.190 nan 0.000 0.437 113 K N 3.309 123.574 120.400 -0.224 0.000 2.571 113 K HA 0.611 4.995 4.320 0.106 0.000 0.289 113 K C -1.600 174.909 176.600 -0.151 0.000 1.028 113 K CA -0.955 55.258 56.287 -0.124 0.000 0.895 113 K CB 1.495 33.975 32.500 -0.033 0.000 1.534 113 K HN 0.182 nan 8.250 nan 0.000 0.421 114 F N 1.310 121.237 119.950 -0.038 0.000 2.396 114 F HA 0.272 4.867 4.527 0.113 0.000 0.343 114 F C 0.199 175.982 175.800 -0.030 0.000 1.104 114 F CA 0.023 57.998 58.000 -0.041 0.000 1.161 114 F CB 1.279 40.240 39.000 -0.065 0.000 1.146 114 F HN 0.338 nan 8.300 nan 0.000 0.522 115 E N 3.016 123.309 120.200 0.154 0.000 2.437 115 E HA 0.388 4.801 4.350 0.106 0.000 0.238 115 E C 0.600 177.266 176.600 0.111 0.000 0.969 115 E CA -0.018 56.438 56.400 0.092 0.000 0.759 115 E CB 1.068 30.791 29.700 0.038 0.000 1.283 115 E HN 0.827 nan 8.360 nan 0.000 0.416 116 G N 3.972 112.837 108.800 0.108 0.000 2.523 116 G HA2 -0.311 3.712 3.960 0.106 0.000 0.271 116 G HA3 -0.311 3.712 3.960 0.106 0.000 0.271 116 G C 0.344 175.318 174.900 0.124 0.000 1.146 116 G CA 0.193 45.339 45.100 0.075 0.000 0.961 116 G HN 0.461 nan 8.290 nan 0.000 0.549 117 D N 1.503 121.970 120.400 0.111 0.000 2.340 117 D HA 0.286 4.989 4.640 0.106 0.000 0.217 117 D C 0.795 177.248 176.300 0.253 0.000 1.081 117 D CA 1.014 55.099 54.000 0.141 0.000 0.842 117 D CB 0.260 41.090 40.800 0.051 0.000 0.934 117 D HN 0.367 nan 8.370 nan 0.000 0.511 118 T N 1.449 116.125 114.554 0.204 0.000 2.795 118 T HA 0.251 4.665 4.350 0.106 0.000 0.282 118 T C -0.003 174.633 174.700 -0.106 0.000 0.980 118 T CA -0.632 61.511 62.100 0.071 0.000 1.012 118 T CB 2.051 70.934 68.868 0.025 0.000 0.936 118 T HN -0.084 nan 8.240 nan 0.000 0.457 119 L N 5.126 126.176 121.223 -0.288 0.000 2.281 119 L HA 0.507 4.911 4.340 0.106 0.000 0.285 119 L C -0.800 175.945 176.870 -0.208 0.000 1.074 119 L CA -0.226 54.285 54.840 -0.548 0.000 0.817 119 L CB 0.646 42.439 42.059 -0.442 0.000 1.168 119 L HN 0.412 nan 8.230 nan 0.000 0.434 120 V N 5.239 125.034 119.914 -0.198 0.000 2.581 120 V HA 0.401 4.585 4.120 0.106 0.000 0.303 120 V C -0.116 175.937 176.094 -0.069 0.000 1.041 120 V CA -0.835 61.413 62.300 -0.086 0.000 0.907 120 V CB 1.977 33.766 31.823 -0.057 0.000 0.994 120 V HN 0.782 nan 8.190 nan 0.000 0.442 121 N N 3.669 122.364 118.700 -0.009 0.000 2.623 121 N HA 0.346 5.149 4.740 0.106 0.000 0.256 121 N C -0.656 174.872 175.510 0.031 0.000 1.045 121 N CA -0.473 52.585 53.050 0.014 0.000 0.863 121 N CB 0.879 39.409 38.487 0.071 0.000 1.182 121 N HN 0.571 nan 8.380 nan 0.000 0.523 122 R N 3.354 123.860 120.500 0.010 0.000 2.207 122 R HA 0.515 4.918 4.340 0.106 0.000 0.334 122 R C -0.389 175.921 176.300 0.017 0.000 1.013 122 R CA -0.445 55.664 56.100 0.015 0.000 0.858 122 R CB 0.875 31.177 30.300 0.003 0.000 1.094 122 R HN 0.499 nan 8.270 nan 0.000 0.457 123 I N 1.102 121.681 120.570 0.015 0.000 2.646 123 I HA 0.340 4.573 4.170 0.106 0.000 0.299 123 I C -0.238 175.859 176.117 -0.033 0.000 1.036 123 I CA -0.757 60.547 61.300 0.006 0.000 1.074 123 I CB 2.415 40.426 38.000 0.018 0.000 1.258 123 I HN 0.366 nan 8.210 nan 0.000 0.430 124 E N 5.067 125.246 120.200 -0.035 0.000 2.191 124 E HA 0.568 4.981 4.350 0.106 0.000 0.263 124 E C -1.451 175.104 176.600 -0.074 0.000 0.881 124 E CA -0.668 55.690 56.400 -0.069 0.000 0.757 124 E CB 2.933 32.608 29.700 -0.043 0.000 1.147 124 E HN 0.412 nan 8.360 nan 0.000 0.414 125 L N 3.221 124.357 121.223 -0.145 0.000 2.346 125 L HA 0.569 4.972 4.340 0.106 0.000 0.276 125 L C -1.234 175.560 176.870 -0.126 0.000 1.006 125 L CA -0.711 54.042 54.840 -0.144 0.000 0.817 125 L CB 1.042 42.955 42.059 -0.244 0.000 1.272 125 L HN 0.242 nan 8.230 nan 0.000 0.421 126 K N 3.231 123.618 120.400 -0.022 0.000 2.579 126 K HA 0.671 5.055 4.320 0.106 0.000 0.250 126 K C -0.793 175.916 176.600 0.181 0.000 0.952 126 K CA -0.315 56.001 56.287 0.048 0.000 0.857 126 K CB 1.856 34.387 32.500 0.052 0.000 1.123 126 K HN 0.650 nan 8.250 nan 0.000 0.433 127 G N 4.783 113.735 108.800 0.253 0.000 2.416 127 G HA2 0.666 4.690 3.960 0.106 0.000 0.324 127 G HA3 0.666 4.690 3.960 0.106 0.000 0.324 127 G C -0.669 174.519 174.900 0.481 0.000 1.194 127 G CA -0.745 44.689 45.100 0.557 0.000 0.922 127 G HN 0.698 nan 8.290 nan 0.000 0.467 128 I N -1.373 119.454 120.570 0.427 0.000 3.145 128 I HA 0.668 4.901 4.170 0.106 0.000 0.313 128 I C -0.348 175.803 176.117 0.057 0.000 1.122 128 I CA -1.075 60.372 61.300 0.245 0.000 0.987 128 I CB 2.544 40.618 38.000 0.124 0.000 1.236 128 I HN 0.425 nan 8.210 nan 0.000 0.453 129 D N 0.679 121.100 120.400 0.035 0.000 3.012 129 D HA -0.210 4.493 4.640 0.106 0.000 0.222 129 D C -0.561 175.640 176.300 -0.165 0.000 1.167 129 D CA 1.189 55.144 54.000 -0.075 0.000 0.854 129 D CB -1.315 39.408 40.800 -0.129 0.000 1.107 129 D HN 0.417 nan 8.370 nan 0.000 0.421 130 F N 0.853 120.813 119.950 0.017 0.000 2.429 130 F HA 0.212 4.799 4.527 0.100 0.000 0.348 130 F C 1.620 177.408 175.800 -0.020 0.000 1.109 130 F CA -0.065 57.922 58.000 -0.023 0.000 1.232 130 F CB 0.710 39.681 39.000 -0.048 0.000 1.157 130 F HN -0.412 nan 8.300 nan 0.000 0.564 131 K N 2.694 123.181 120.400 0.145 0.000 2.276 131 K HA 0.098 4.481 4.320 0.106 0.000 0.283 131 K C 0.778 177.424 176.600 0.076 0.000 1.044 131 K CA -0.260 56.074 56.287 0.078 0.000 0.944 131 K CB 0.958 33.480 32.500 0.037 0.000 1.012 131 K HN 0.673 nan 8.250 nan 0.000 0.472 132 E N 1.363 121.599 120.200 0.060 0.000 2.209 132 E HA -0.210 4.203 4.350 0.106 0.000 0.196 132 E C 0.217 176.829 176.600 0.019 0.000 0.993 132 E CA 1.269 57.694 56.400 0.042 0.000 0.819 132 E CB 0.081 29.810 29.700 0.049 0.000 0.745 132 E HN 0.519 nan 8.360 nan 0.000 0.477 133 D N -0.303 120.108 120.400 0.019 0.000 2.462 133 D HA 0.124 4.828 4.640 0.106 0.000 0.221 133 D C 0.253 176.556 176.300 0.005 0.000 1.173 133 D CA -0.107 53.899 54.000 0.010 0.000 0.831 133 D CB 0.581 41.388 40.800 0.011 0.000 1.001 133 D HN 0.105 nan 8.370 nan 0.000 0.499 134 G N -0.430 108.374 108.800 0.005 0.000 2.588 134 G HA2 -0.051 3.973 3.960 0.106 0.000 0.278 134 G HA3 -0.051 3.973 3.960 0.106 0.000 0.278 134 G C 1.040 175.922 174.900 -0.030 0.000 1.307 134 G CA -0.404 44.697 45.100 0.001 0.000 1.016 134 G HN 0.068 nan 8.290 nan 0.000 0.503 135 N N -0.809 117.869 118.700 -0.037 0.000 2.381 135 N HA -0.076 4.727 4.740 0.106 0.000 0.182 135 N C 1.997 177.408 175.510 -0.165 0.000 1.025 135 N CA 0.660 53.671 53.050 -0.065 0.000 0.888 135 N CB 0.015 38.485 38.487 -0.027 0.000 0.965 135 N HN 0.365 nan 8.380 nan 0.000 0.438 136 I N 0.645 121.075 120.570 -0.234 0.000 2.405 136 I HA -0.059 4.175 4.170 0.106 0.000 0.236 136 I C 2.150 177.968 176.117 -0.499 0.000 1.071 136 I CA 0.573 61.607 61.300 -0.442 0.000 1.398 136 I CB -0.410 37.218 38.000 -0.620 0.000 1.162 136 I HN -0.053 nan 8.210 nan 0.000 0.432 137 L N 0.340 121.354 121.223 -0.349 0.000 2.362 137 L HA -0.047 4.357 4.340 0.106 0.000 0.219 137 L C 2.111 178.915 176.870 -0.111 0.000 1.134 137 L CA 1.086 55.754 54.840 -0.286 0.000 0.807 137 L CB -0.823 41.131 42.059 -0.174 0.000 0.927 137 L HN 0.420 nan 8.230 nan 0.000 0.447 138 G N -2.890 105.860 108.800 -0.084 0.000 3.042 138 G HA2 -0.050 3.973 3.960 0.106 0.000 0.212 138 G HA3 -0.050 3.973 3.960 0.106 0.000 0.212 138 G C 0.361 175.309 174.900 0.079 0.000 1.166 138 G CA -0.279 44.827 45.100 0.011 0.000 0.767 138 G HN 0.552 nan 8.290 nan 0.000 0.546 139 H N -0.271 118.728 119.070 -0.120 0.000 2.672 139 H HA -0.118 4.504 4.556 0.109 0.000 0.325 139 H C 0.605 175.899 175.328 -0.057 0.000 1.158 139 H CA 1.131 57.117 56.048 -0.104 0.000 1.134 139 H CB -0.977 28.722 29.762 -0.105 0.000 1.553 139 H HN 0.466 nan 8.280 nan 0.000 0.419 140 K N 0.719 121.119 120.400 0.000 0.000 2.397 140 K HA 0.270 4.653 4.320 0.106 0.000 0.202 140 K C 0.657 177.270 176.600 0.021 0.000 1.022 140 K CA 0.028 56.325 56.287 0.017 0.000 1.141 140 K CB 0.905 33.409 32.500 0.006 0.000 0.857 140 K HN 0.196 nan 8.250 nan 0.000 0.514 141 L N 1.717 122.946 121.223 0.010 0.000 2.307 141 L HA 0.253 4.657 4.340 0.106 0.000 0.282 141 L C 0.278 177.205 176.870 0.095 0.000 1.051 141 L CA -0.676 54.185 54.840 0.035 0.000 0.804 141 L CB 1.175 43.216 42.059 -0.030 0.000 1.197 141 L HN 0.068 nan 8.230 nan 0.000 0.431 142 E N 1.036 121.304 120.200 0.114 0.000 2.383 142 E HA -0.028 4.385 4.350 0.106 0.000 0.264 142 E C -1.025 175.702 176.600 0.212 0.000 1.050 142 E CA -0.179 56.311 56.400 0.150 0.000 0.896 142 E CB 0.782 30.555 29.700 0.120 0.000 0.982 142 E HN 0.340 nan 8.360 nan 0.000 0.424 143 Y N 4.757 125.119 120.300 0.104 0.000 2.636 143 Y HA 0.083 4.705 4.550 0.121 0.000 0.334 143 Y C -0.809 175.170 175.900 0.131 0.000 1.286 143 Y CA -0.243 57.930 58.100 0.122 0.000 1.688 143 Y CB -0.803 37.711 38.460 0.090 0.000 1.662 143 Y HN 0.482 nan 8.280 nan 0.000 0.465 144 N N 1.122 119.823 118.700 0.003 0.000 3.106 144 N HA 0.363 5.166 4.740 0.106 0.000 0.253 144 N C -2.326 173.292 175.510 0.181 0.000 1.506 144 N CA -1.062 52.008 53.050 0.034 0.000 0.876 144 N CB 1.257 39.792 38.487 0.080 0.000 1.452 144 N HN 0.170 nan 8.380 nan 0.000 0.542 145 Y N -0.717 119.588 120.300 0.009 0.000 2.513 145 Y HA 0.489 5.166 4.550 0.213 0.000 0.340 145 Y C -1.211 174.729 175.900 0.068 0.000 1.055 145 Y CA -0.841 57.294 58.100 0.059 0.000 1.020 145 Y CB 1.903 40.398 38.460 0.058 0.000 1.301 145 Y HN 0.543 nan 8.280 nan 0.000 0.453 146 N N 1.453 120.052 118.700 -0.168 0.000 2.489 146 N HA 0.344 5.148 4.740 0.106 0.000 0.284 146 N C -0.982 174.568 175.510 0.067 0.000 1.158 146 N CA -0.414 52.603 53.050 -0.056 0.000 0.965 146 N CB 1.728 40.141 38.487 -0.123 0.000 1.195 146 N HN 0.489 nan 8.380 nan 0.000 0.506 147 S N 0.556 116.308 115.700 0.087 0.000 2.580 147 S HA 0.229 4.762 4.470 0.106 0.000 0.274 147 S C -0.028 174.644 174.600 0.120 0.000 1.329 147 S CA -0.523 57.737 58.200 0.099 0.000 1.036 147 S CB 0.245 63.472 63.200 0.044 0.000 0.919 147 S HN 0.626 nan 8.310 nan 0.000 0.515 148 H N 0.384 119.447 119.070 -0.012 0.000 2.990 148 H HA 0.496 5.110 4.556 0.097 0.000 0.343 148 H C -1.731 173.529 175.328 -0.114 0.000 1.270 148 H CA -1.170 54.847 56.048 -0.051 0.000 1.118 148 H CB 0.860 30.600 29.762 -0.038 0.000 1.861 148 H HN 0.424 nan 8.280 nan 0.000 0.544 149 N N 0.591 119.236 118.700 -0.091 0.000 2.372 149 N HA 0.276 5.080 4.740 0.106 0.000 0.285 149 N C -0.863 174.366 175.510 -0.468 0.000 1.008 149 N CA -0.603 52.238 53.050 -0.349 0.000 0.880 149 N CB 2.768 40.885 38.487 -0.618 0.000 1.239 149 N HN 0.335 nan 8.380 nan 0.000 0.484 150 V N 3.693 123.301 119.914 -0.510 0.000 2.334 150 V HA 0.225 4.409 4.120 0.106 0.000 0.267 150 V C -0.633 175.262 176.094 -0.332 0.000 1.040 150 V CA -0.582 61.411 62.300 -0.512 0.000 0.866 150 V CB -0.702 30.756 31.823 -0.608 0.000 1.019 150 V HN 0.456 nan 8.190 nan 0.000 0.468 151 Y N 5.366 125.714 120.300 0.080 0.000 2.486 151 Y HA 0.459 5.074 4.550 0.109 0.000 0.348 151 Y C 0.472 176.391 175.900 0.033 0.000 1.000 151 Y CA -0.236 57.901 58.100 0.062 0.000 1.253 151 Y CB 0.357 38.858 38.460 0.069 0.000 1.140 151 Y HN 0.449 nan 8.280 nan 0.000 0.526 152 I N 2.625 123.196 120.570 0.002 0.000 2.460 152 I HA 0.471 4.704 4.170 0.106 0.000 0.298 152 I C 0.180 176.280 176.117 -0.029 0.000 0.989 152 I CA -0.517 60.738 61.300 -0.076 0.000 1.173 152 I CB 2.094 39.914 38.000 -0.299 0.000 1.338 152 I HN 0.498 nan 8.210 nan 0.000 0.456 153 T N 3.796 118.349 114.554 -0.002 0.000 2.900 153 T HA 0.689 5.103 4.350 0.106 0.000 0.303 153 T C -0.829 173.852 174.700 -0.031 0.000 1.142 153 T CA -0.465 61.645 62.100 0.017 0.000 1.007 153 T CB 1.501 70.394 68.868 0.041 0.000 1.156 153 T HN 0.671 nan 8.240 nan 0.000 0.490 154 A N 2.216 125.025 122.820 -0.017 0.000 2.371 154 A HA 0.539 4.923 4.320 0.106 0.000 0.257 154 A C -0.137 177.406 177.584 -0.068 0.000 1.089 154 A CA -0.175 51.825 52.037 -0.061 0.000 0.794 154 A CB 0.205 19.195 19.000 -0.016 0.000 1.029 154 A HN 0.754 nan 8.150 nan 0.000 0.488 155 D N 1.101 121.432 120.400 -0.115 0.000 2.412 155 D HA 0.255 4.959 4.640 0.106 0.000 0.276 155 D C 0.689 176.944 176.300 -0.075 0.000 1.196 155 D CA -0.291 53.657 54.000 -0.087 0.000 0.905 155 D CB 0.423 41.153 40.800 -0.116 0.000 1.081 155 D HN 0.505 nan 8.370 nan 0.000 0.502 156 K N 0.830 121.206 120.400 -0.039 0.000 2.280 156 K HA -0.109 4.275 4.320 0.106 0.000 0.202 156 K C 1.527 178.119 176.600 -0.012 0.000 1.047 156 K CA 0.867 57.142 56.287 -0.021 0.000 0.942 156 K CB 0.394 32.890 32.500 -0.006 0.000 0.739 156 K HN 0.483 nan 8.250 nan 0.000 0.457 157 Q N 0.528 120.321 119.800 -0.012 0.000 2.172 157 Q HA -0.071 4.333 4.340 0.106 0.000 0.200 157 Q C 1.151 177.149 176.000 -0.003 0.000 0.964 157 Q CA 1.082 56.883 55.803 -0.003 0.000 0.855 157 Q CB 0.201 28.939 28.738 0.001 0.000 0.918 157 Q HN 0.216 nan 8.270 nan 0.000 0.444 158 K N -0.005 120.385 120.400 -0.017 0.000 2.373 158 K HA 0.130 4.513 4.320 0.106 0.000 0.202 158 K C -0.029 176.566 176.600 -0.009 0.000 1.025 158 K CA -0.171 56.108 56.287 -0.012 0.000 1.115 158 K CB 0.502 32.987 32.500 -0.025 0.000 0.858 158 K HN 0.143 nan 8.250 nan 0.000 0.525 159 N N 1.036 119.727 118.700 -0.014 0.000 2.725 159 N HA -0.158 4.646 4.740 0.106 0.000 0.249 159 N C -0.142 175.361 175.510 -0.011 0.000 1.103 159 N CA 0.798 53.856 53.050 0.012 0.000 0.707 159 N CB -0.513 38.008 38.487 0.057 0.000 1.043 159 N HN 0.530 nan 8.380 nan 0.000 0.553 160 G N -0.348 108.336 108.800 -0.192 0.000 3.195 160 G HA2 0.795 4.818 3.960 0.106 0.000 0.217 160 G HA3 0.795 4.818 3.960 0.106 0.000 0.217 160 G C -0.427 174.044 174.900 -0.713 0.000 1.166 160 G CA -0.198 44.535 45.100 -0.612 0.000 0.812 160 G HN 0.268 nan 8.290 nan 0.000 0.617 161 I N -3.113 116.952 120.570 -0.842 0.000 3.174 161 I HA 0.822 5.056 4.170 0.106 0.000 0.313 161 I C -1.219 174.705 176.117 -0.322 0.000 1.155 161 I CA -1.195 59.777 61.300 -0.545 0.000 0.977 161 I CB 2.622 40.236 38.000 -0.644 0.000 1.248 161 I HN 0.255 nan 8.210 nan 0.000 0.453 162 K N 1.863 122.154 120.400 -0.182 0.000 2.375 162 K HA 0.882 5.265 4.320 0.106 0.000 0.249 162 K C -1.377 175.220 176.600 -0.005 0.000 0.942 162 K CA -0.907 55.319 56.287 -0.102 0.000 0.806 162 K CB 2.463 34.946 32.500 -0.029 0.000 1.227 162 K HN 0.868 nan 8.250 nan 0.000 0.430 163 A N 2.477 125.333 122.820 0.059 0.000 2.486 163 A HA 0.601 4.984 4.320 0.106 0.000 0.300 163 A C -1.412 176.367 177.584 0.325 0.000 1.048 163 A CA -0.844 51.321 52.037 0.213 0.000 0.696 163 A CB 1.228 20.396 19.000 0.280 0.000 1.278 163 A HN 0.700 nan 8.150 nan 0.000 0.405 164 N N 0.782 119.734 118.700 0.420 0.000 2.295 164 N HA 0.802 5.606 4.740 0.106 0.000 0.293 164 N C -1.453 174.413 175.510 0.593 0.000 1.040 164 N CA 0.032 53.325 53.050 0.406 0.000 0.840 164 N CB 2.293 40.949 38.487 0.281 0.000 1.468 164 N HN 0.724 nan 8.380 nan 0.000 0.478 165 F N -1.132 118.941 119.950 0.204 0.000 2.741 165 F HA 0.557 5.110 4.527 0.042 0.000 0.311 165 F C -1.500 174.339 175.800 0.065 0.000 1.149 165 F CA -1.145 56.952 58.000 0.162 0.000 0.930 165 F CB 1.398 40.460 39.000 0.103 0.000 1.312 165 F HN -0.016 nan 8.300 nan 0.000 0.450 166 K N 2.540 123.052 120.400 0.186 0.000 2.345 166 K HA 0.641 5.024 4.320 0.106 0.000 0.255 166 K C -1.438 175.130 176.600 -0.054 0.000 0.934 166 K CA -0.840 55.450 56.287 0.004 0.000 0.801 166 K CB 2.546 35.052 32.500 0.011 0.000 1.137 166 K HN 0.453 nan 8.250 nan 0.000 0.424 167 I N 2.780 123.228 120.570 -0.203 0.000 2.412 167 I HA 0.323 4.557 4.170 0.106 0.000 0.296 167 I C -0.135 175.751 176.117 -0.384 0.000 0.987 167 I CA -0.748 60.323 61.300 -0.382 0.000 1.180 167 I CB 1.603 39.292 38.000 -0.519 0.000 1.340 167 I HN 0.498 nan 8.210 nan 0.000 0.455 168 R N 5.150 125.419 120.500 -0.386 0.000 2.272 168 R HA 0.339 4.743 4.340 0.106 0.000 0.323 168 R C -0.674 175.450 176.300 -0.293 0.000 1.002 168 R CA -0.608 55.340 56.100 -0.254 0.000 0.900 168 R CB 0.737 30.956 30.300 -0.135 0.000 1.151 168 R HN 0.458 nan 8.270 nan 0.000 0.507 169 H N 1.905 120.943 119.070 -0.053 0.000 2.620 169 H HA 0.164 4.756 4.556 0.059 0.000 0.313 169 H C -0.070 175.259 175.328 0.001 0.000 1.075 169 H CA -0.444 55.589 56.048 -0.025 0.000 1.397 169 H CB 0.939 30.744 29.762 0.071 0.000 1.446 169 H HN 0.348 nan 8.280 nan 0.000 0.493 170 N N 3.724 122.499 118.700 0.124 0.000 2.470 170 N HA 0.126 4.930 4.740 0.106 0.000 0.268 170 N C 0.445 176.010 175.510 0.091 0.000 1.136 170 N CA -0.071 53.029 53.050 0.084 0.000 0.961 170 N CB 1.199 39.725 38.487 0.065 0.000 1.067 170 N HN 0.454 nan 8.380 nan 0.000 0.468 171 I N 1.018 121.631 120.570 0.071 0.000 2.577 171 I HA 0.033 4.266 4.170 0.106 0.000 0.300 171 I C 1.909 178.056 176.117 0.051 0.000 0.990 171 I CA -0.575 60.760 61.300 0.058 0.000 1.283 171 I CB 1.045 39.074 38.000 0.047 0.000 1.411 171 I HN 0.579 nan 8.210 nan 0.000 0.515 172 E N 2.303 122.531 120.200 0.047 0.000 2.267 172 E HA -0.266 4.148 4.350 0.106 0.000 0.197 172 E C 0.625 177.246 176.600 0.035 0.000 0.998 172 E CA 1.485 57.911 56.400 0.044 0.000 0.830 172 E CB -0.288 29.437 29.700 0.042 0.000 0.751 172 E HN 0.789 nan 8.360 nan 0.000 0.491 173 D N -0.298 120.121 120.400 0.031 0.000 2.340 173 D HA 0.078 4.782 4.640 0.106 0.000 0.220 173 D C 1.373 177.688 176.300 0.025 0.000 1.039 173 D CA 0.631 54.647 54.000 0.025 0.000 0.866 173 D CB 0.447 41.260 40.800 0.021 0.000 0.913 173 D HN 0.367 nan 8.370 nan 0.000 0.523 174 G N -0.751 108.066 108.800 0.030 0.000 2.176 174 G HA2 -0.264 3.759 3.960 0.106 0.000 0.232 174 G HA3 -0.264 3.759 3.960 0.106 0.000 0.232 174 G C 0.435 175.351 174.900 0.026 0.000 0.986 174 G CA 0.312 45.428 45.100 0.028 0.000 0.643 174 G HN 0.602 nan 8.290 nan 0.000 0.522 175 S N -1.346 114.370 115.700 0.028 0.000 2.632 175 S HA 0.741 5.275 4.470 0.106 0.000 0.267 175 S C 0.326 174.946 174.600 0.034 0.000 1.193 175 S CA 0.313 58.529 58.200 0.027 0.000 1.003 175 S CB 1.344 64.559 63.200 0.025 0.000 1.073 175 S HN 0.926 nan 8.310 nan 0.000 0.553 176 V N 2.233 122.167 119.914 0.033 0.000 2.588 176 V HA 0.476 4.659 4.120 0.106 0.000 0.304 176 V C -0.858 175.270 176.094 0.058 0.000 1.042 176 V CA -0.675 61.649 62.300 0.039 0.000 0.877 176 V CB 1.590 33.423 31.823 0.016 0.000 0.996 176 V HN 0.818 nan 8.190 nan 0.000 0.425 177 Q N 4.069 123.929 119.800 0.099 0.000 2.372 177 Q HA 0.539 4.942 4.340 0.106 0.000 0.259 177 Q C -1.241 174.852 176.000 0.154 0.000 0.993 177 Q CA -0.061 55.830 55.803 0.147 0.000 0.854 177 Q CB 1.296 30.156 28.738 0.204 0.000 1.231 177 Q HN 0.739 nan 8.270 nan 0.000 0.462 178 L N 2.655 123.931 121.223 0.088 0.000 2.380 178 L HA 0.661 5.064 4.340 0.106 0.000 0.273 178 L C -0.317 176.553 176.870 0.000 0.000 1.138 178 L CA -0.537 54.312 54.840 0.014 0.000 0.832 178 L CB 1.082 43.131 42.059 -0.017 0.000 1.124 178 L HN 0.828 nan 8.230 nan 0.000 0.454 179 A N 3.516 126.265 122.820 -0.119 0.000 2.545 179 A HA 0.318 4.701 4.320 0.106 0.000 0.300 179 A C -0.864 176.598 177.584 -0.204 0.000 1.252 179 A CA -0.733 51.099 52.037 -0.342 0.000 0.753 179 A CB 0.258 19.054 19.000 -0.340 0.000 1.144 179 A HN 0.648 nan 8.150 nan 0.000 0.457 180 D N 2.118 122.369 120.400 -0.247 0.000 2.343 180 D HA 0.235 4.939 4.640 0.106 0.000 0.255 180 D C -0.658 175.501 176.300 -0.236 0.000 1.187 180 D CA 0.727 54.628 54.000 -0.165 0.000 0.875 180 D CB 0.707 41.420 40.800 -0.145 0.000 1.136 180 D HN 0.555 nan 8.370 nan 0.000 0.469 181 H N 1.440 120.232 119.070 -0.463 0.000 2.476 181 H HA 0.234 4.831 4.556 0.068 0.000 0.328 181 H C -0.832 174.335 175.328 -0.269 0.000 1.073 181 H CA -0.473 55.242 56.048 -0.555 0.000 1.229 181 H CB 0.787 29.734 29.762 -1.358 0.000 1.432 181 H HN 0.324 nan 8.280 nan 0.000 0.477 182 Y N 2.637 122.844 120.300 -0.155 0.000 2.331 182 Y HA 0.347 4.960 4.550 0.104 0.000 0.334 182 Y C -0.853 175.054 175.900 0.011 0.000 0.960 182 Y CA -0.847 57.224 58.100 -0.049 0.000 1.130 182 Y CB 1.234 39.663 38.460 -0.050 0.000 1.164 182 Y HN 0.653 nan 8.280 nan 0.000 0.458 183 Q N 4.302 123.966 119.800 -0.225 0.000 2.377 183 Q HA 0.540 4.943 4.340 0.106 0.000 0.271 183 Q C -1.822 173.990 176.000 -0.313 0.000 1.077 183 Q CA -1.045 54.664 55.803 -0.157 0.000 0.820 183 Q CB 2.102 30.933 28.738 0.155 0.000 1.347 183 Q HN 0.733 nan 8.270 nan 0.000 0.444 184 Q N 2.249 121.929 119.800 -0.201 0.000 2.285 184 Q HA 0.451 4.855 4.340 0.106 0.000 0.269 184 Q C -2.078 173.890 176.000 -0.054 0.000 1.030 184 Q CA -0.408 55.285 55.803 -0.182 0.000 0.788 184 Q CB 1.708 30.320 28.738 -0.209 0.000 1.266 184 Q HN 0.655 nan 8.270 nan 0.000 0.438 185 N N 1.512 120.148 118.700 -0.107 0.000 2.314 185 N HA 0.720 5.524 4.740 0.106 0.000 0.294 185 N C -1.653 173.804 175.510 -0.089 0.000 1.029 185 N CA -0.523 52.512 53.050 -0.026 0.000 0.845 185 N CB 2.402 40.825 38.487 -0.107 0.000 1.321 185 N HN 0.501 nan 8.380 nan 0.000 0.481 186 T N 1.721 116.363 114.554 0.145 0.000 2.921 186 T HA 0.493 4.906 4.350 0.106 0.000 0.297 186 T C -2.833 172.070 174.700 0.338 0.000 1.013 186 T CA -1.239 60.959 62.100 0.163 0.000 0.990 186 T CB 2.127 71.051 68.868 0.094 0.000 1.023 186 T HN 0.288 nan 8.240 nan 0.000 0.447 187 P HA 0.313 nan 4.420 nan 0.000 0.271 187 P C 0.395 177.806 177.300 0.185 0.000 1.218 187 P CA -0.315 62.968 63.100 0.305 0.000 0.780 187 P CB 1.200 33.047 31.700 0.245 0.000 0.901 188 I N 0.928 121.589 120.570 0.151 0.000 2.400 188 I HA 0.016 4.249 4.170 0.106 0.000 0.248 188 I C 1.702 177.864 176.117 0.075 0.000 1.109 188 I CA 0.921 62.281 61.300 0.099 0.000 1.425 188 I CB -0.551 37.494 38.000 0.075 0.000 1.094 188 I HN 0.432 nan 8.210 nan 0.000 0.425 189 G N 0.022 108.864 108.800 0.070 0.000 2.547 189 G HA2 0.111 4.135 3.960 0.106 0.000 0.291 189 G HA3 0.111 4.135 3.960 0.106 0.000 0.291 189 G C -0.612 174.318 174.900 0.050 0.000 1.211 189 G CA -0.240 44.891 45.100 0.050 0.000 0.950 189 G HN 0.179 nan 8.290 nan 0.000 0.504 190 D N -0.850 119.571 120.400 0.036 0.000 2.358 190 D HA 0.266 4.969 4.640 0.106 0.000 0.224 190 D C 1.315 177.630 176.300 0.026 0.000 1.123 190 D CA 0.088 54.107 54.000 0.033 0.000 0.833 190 D CB 0.615 41.431 40.800 0.026 0.000 0.946 190 D HN 0.464 nan 8.370 nan 0.000 0.505 191 G N 1.482 110.296 108.800 0.023 0.000 2.562 191 G HA2 0.378 4.401 3.960 0.106 0.000 0.275 191 G HA3 0.378 4.401 3.960 0.106 0.000 0.275 191 G C -2.032 172.874 174.900 0.011 0.000 1.196 191 G CA -1.011 44.096 45.100 0.011 0.000 0.908 191 G HN -0.034 nan 8.290 nan 0.000 0.524 192 P HA 0.298 nan 4.420 nan 0.000 0.276 192 P C -0.311 176.980 177.300 -0.015 0.000 1.230 192 P CA -0.080 63.018 63.100 -0.002 0.000 0.776 192 P CB 1.307 33.000 31.700 -0.012 0.000 0.888 193 V N 0.911 120.828 119.914 0.006 0.000 2.960 193 V HA 0.523 4.707 4.120 0.106 0.000 0.315 193 V C -0.215 175.891 176.094 0.021 0.000 1.087 193 V CA -1.306 60.992 62.300 -0.003 0.000 0.982 193 V CB 1.834 33.713 31.823 0.092 0.000 1.039 193 V HN 0.296 nan 8.190 nan 0.000 0.437 194 L N 3.217 124.438 121.223 -0.004 0.000 2.265 194 L HA 0.470 4.873 4.340 0.106 0.000 0.288 194 L C -0.477 176.446 176.870 0.090 0.000 1.058 194 L CA -0.248 54.589 54.840 -0.005 0.000 0.809 194 L CB 1.040 43.042 42.059 -0.095 0.000 1.179 194 L HN 0.515 nan 8.230 nan 0.000 0.429 195 L N 6.679 127.938 121.223 0.059 0.000 2.259 195 L HA 0.402 4.805 4.340 0.106 0.000 0.288 195 L C -1.757 175.165 176.870 0.086 0.000 1.051 195 L CA -1.718 53.156 54.840 0.057 0.000 0.824 195 L CB 0.804 42.881 42.059 0.030 0.000 1.206 195 L HN 0.423 nan 8.230 nan 0.000 0.429 196 P HA 0.180 nan 4.420 nan 0.000 0.274 196 P C -0.923 176.508 177.300 0.218 0.000 1.256 196 P CA -0.477 62.797 63.100 0.290 0.000 0.795 196 P CB 1.436 33.326 31.700 0.317 0.000 1.038 197 D N 0.205 120.713 120.400 0.180 0.000 2.432 197 D HA 0.163 4.866 4.640 0.106 0.000 0.258 197 D C 0.040 176.395 176.300 0.091 0.000 1.146 197 D CA -0.234 53.803 54.000 0.061 0.000 1.015 197 D CB 0.404 41.191 40.800 -0.020 0.000 1.107 197 D HN 0.265 nan 8.370 nan 0.000 0.529 198 N N 1.498 120.247 118.700 0.083 0.000 2.440 198 N HA 0.044 4.847 4.740 0.106 0.000 0.265 198 N C 0.025 175.641 175.510 0.176 0.000 1.239 198 N CA 0.479 53.601 53.050 0.119 0.000 0.909 198 N CB 0.124 38.668 38.487 0.095 0.000 1.066 198 N HN 0.418 nan 8.380 nan 0.000 0.474 199 H N -0.234 118.875 119.070 0.065 0.000 2.928 199 H HA 0.454 5.075 4.556 0.107 0.000 0.285 199 H C -1.250 174.176 175.328 0.162 0.000 1.438 199 H CA -0.863 55.221 56.048 0.061 0.000 1.176 199 H CB 0.829 30.531 29.762 -0.100 0.000 1.864 199 H HN 0.488 nan 8.280 nan 0.000 0.567 200 Y N -0.480 119.749 120.300 -0.117 0.000 2.609 200 Y HA 0.684 5.294 4.550 0.100 0.000 0.342 200 Y C -1.764 173.987 175.900 -0.249 0.000 1.058 200 Y CA -1.469 56.447 58.100 -0.308 0.000 1.055 200 Y CB 1.693 39.875 38.460 -0.463 0.000 1.292 200 Y HN 0.480 nan 8.280 nan 0.000 0.476 201 L N 2.858 123.976 121.223 -0.174 0.000 2.298 201 L HA 0.436 4.839 4.340 0.106 0.000 0.284 201 L C -0.103 176.663 176.870 -0.173 0.000 1.013 201 L CA -0.891 53.812 54.840 -0.228 0.000 0.824 201 L CB 1.879 43.815 42.059 -0.205 0.000 1.221 201 L HN 0.807 nan 8.230 nan 0.000 0.418 202 S N 2.199 117.809 115.700 -0.151 0.000 2.448 202 S HA 0.425 4.958 4.470 0.106 0.000 0.279 202 S C -0.095 174.410 174.600 -0.159 0.000 1.195 202 S CA -0.283 57.870 58.200 -0.078 0.000 1.051 202 S CB 0.222 63.415 63.200 -0.012 0.000 0.948 202 S HN 0.589 nan 8.310 nan 0.000 0.493 203 T N 5.018 119.405 114.554 -0.279 0.000 2.856 203 T HA 0.499 4.912 4.350 0.106 0.000 0.283 203 T C -0.845 173.752 174.700 -0.171 0.000 1.008 203 T CA -0.639 61.281 62.100 -0.301 0.000 0.997 203 T CB 1.653 70.138 68.868 -0.638 0.000 0.992 203 T HN 0.667 nan 8.240 nan 0.000 0.454 204 Q N 1.175 120.978 119.800 0.005 0.000 2.285 204 Q HA 0.604 5.008 4.340 0.106 0.000 0.269 204 Q C -1.628 174.479 176.000 0.178 0.000 1.030 204 Q CA -0.531 55.342 55.803 0.117 0.000 0.788 204 Q CB 1.433 30.254 28.738 0.138 0.000 1.266 204 Q HN 0.732 nan 8.270 nan 0.000 0.438 205 S N 1.302 117.130 115.700 0.213 0.000 2.536 205 S HA 0.901 5.435 4.470 0.106 0.000 0.287 205 S C -1.432 173.253 174.600 0.141 0.000 1.101 205 S CA -0.745 57.541 58.200 0.144 0.000 0.950 205 S CB 1.929 65.161 63.200 0.054 0.000 1.056 205 S HN 0.666 nan 8.310 nan 0.000 0.481 206 A N 2.876 125.735 122.820 0.065 0.000 2.335 206 A HA 0.763 5.146 4.320 0.106 0.000 0.304 206 A C -0.928 176.641 177.584 -0.025 0.000 1.118 206 A CA -0.659 51.409 52.037 0.051 0.000 0.757 206 A CB 0.501 19.552 19.000 0.085 0.000 1.188 206 A HN 0.778 nan 8.150 nan 0.000 0.460 207 L N 2.519 123.692 121.223 -0.083 0.000 2.309 207 L HA 0.741 5.144 4.340 0.106 0.000 0.282 207 L C 0.482 177.317 176.870 -0.058 0.000 1.036 207 L CA -0.382 54.333 54.840 -0.209 0.000 0.806 207 L CB 1.757 43.439 42.059 -0.630 0.000 1.220 207 L HN 0.895 nan 8.230 nan 0.000 0.429 208 S N 1.634 117.389 115.700 0.092 0.000 2.705 208 S HA 0.698 5.232 4.470 0.106 0.000 0.280 208 S C -1.235 173.487 174.600 0.205 0.000 1.174 208 S CA -1.148 57.176 58.200 0.206 0.000 0.823 208 S CB 2.617 65.877 63.200 0.100 0.000 1.162 208 S HN 0.363 nan 8.310 nan 0.000 0.487 209 K N 0.883 121.359 120.400 0.127 0.000 2.328 209 K HA 0.491 4.875 4.320 0.106 0.000 0.246 209 K C -1.593 175.123 176.600 0.195 0.000 0.955 209 K CA -0.551 55.794 56.287 0.097 0.000 0.817 209 K CB 1.706 34.199 32.500 -0.011 0.000 1.208 209 K HN 0.793 nan 8.250 nan 0.000 0.432 210 D N 3.546 124.164 120.400 0.364 0.000 2.347 210 D HA 0.130 4.834 4.640 0.106 0.000 0.235 210 D C -1.377 174.953 176.300 0.051 0.000 1.149 210 D CA -2.056 51.994 54.000 0.084 0.000 0.850 210 D CB 1.236 41.979 40.800 -0.095 0.000 1.061 210 D HN 0.098 nan 8.370 nan 0.000 0.487 211 P HA -0.132 nan 4.420 nan 0.000 0.219 211 P C 0.448 177.739 177.300 -0.016 0.000 1.146 211 P CA 0.813 63.922 63.100 0.015 0.000 0.808 211 P CB 0.504 32.210 31.700 0.010 0.000 0.779 212 N N -0.351 118.321 118.700 -0.047 0.000 2.336 212 N HA 0.007 4.810 4.740 0.106 0.000 0.189 212 N C 0.397 175.844 175.510 -0.104 0.000 1.113 212 N CA 0.287 53.300 53.050 -0.061 0.000 0.858 212 N CB 0.120 38.574 38.487 -0.055 0.000 0.970 212 N HN 0.254 nan 8.380 nan 0.000 0.471 213 E N 1.031 121.119 120.200 -0.185 0.000 2.200 213 E HA 0.188 4.601 4.350 0.106 0.000 0.283 213 E C 0.281 176.771 176.600 -0.183 0.000 1.015 213 E CA -0.052 56.164 56.400 -0.306 0.000 0.819 213 E CB 0.972 30.221 29.700 -0.752 0.000 1.081 213 E HN -0.077 nan 8.360 nan 0.000 0.397 214 K N 2.848 123.191 120.400 -0.096 0.000 2.352 214 K HA 0.218 4.602 4.320 0.106 0.000 0.194 214 K C 0.287 176.908 176.600 0.035 0.000 1.038 214 K CA 0.006 56.286 56.287 -0.013 0.000 1.023 214 K CB 0.447 32.940 32.500 -0.012 0.000 0.840 214 K HN 0.312 nan 8.250 nan 0.000 0.519 215 R N 1.452 121.969 120.500 0.027 0.000 2.637 215 R HA 0.051 4.454 4.340 0.106 0.000 0.269 215 R C -0.266 176.172 176.300 0.231 0.000 1.089 215 R CA -0.500 55.659 56.100 0.098 0.000 1.177 215 R CB 0.334 30.680 30.300 0.077 0.000 1.091 215 R HN -0.052 nan 8.270 nan 0.000 0.540 216 D N 2.039 122.595 120.400 0.260 0.000 2.382 216 D HA -0.001 4.703 4.640 0.106 0.000 0.259 216 D C -0.438 176.158 176.300 0.494 0.000 1.224 216 D CA 0.564 54.793 54.000 0.381 0.000 0.894 216 D CB 0.237 41.253 40.800 0.360 0.000 1.127 216 D HN 0.498 nan 8.370 nan 0.000 0.487 217 H N 1.609 120.713 119.070 0.056 0.000 2.943 217 H HA 0.649 5.271 4.556 0.109 0.000 0.323 217 H C -1.412 173.352 175.328 -0.940 0.000 1.296 217 H CA -1.212 54.626 56.048 -0.351 0.000 1.155 217 H CB 1.284 30.943 29.762 -0.172 0.000 1.882 217 H HN 0.398 nan 8.280 nan 0.000 0.553 218 M N 1.772 120.847 119.600 -0.876 0.000 2.322 218 M HA 0.402 4.946 4.480 0.106 0.000 0.285 218 M C -2.241 173.982 176.300 -0.129 0.000 1.119 218 M CA -0.678 54.261 55.300 -0.601 0.000 0.953 218 M CB 2.099 34.239 32.600 -0.766 0.000 1.701 218 M HN 0.367 nan 8.290 nan 0.000 0.479 219 V N 5.194 125.094 119.914 -0.024 0.000 2.370 219 V HA 0.554 4.737 4.120 0.106 0.000 0.283 219 V C -0.882 175.211 176.094 -0.001 0.000 1.023 219 V CA -0.688 61.605 62.300 -0.011 0.000 0.857 219 V CB 1.469 33.300 31.823 0.014 0.000 0.985 219 V HN 0.757 nan 8.190 nan 0.000 0.443 220 L N 6.464 127.687 121.223 -0.001 0.000 2.341 220 L HA 0.770 5.173 4.340 0.106 0.000 0.278 220 L C -1.039 175.789 176.870 -0.071 0.000 1.005 220 L CA -0.418 54.424 54.840 0.003 0.000 0.818 220 L CB 1.656 43.809 42.059 0.156 0.000 1.259 220 L HN 0.610 nan 8.230 nan 0.000 0.418 221 L N 4.355 125.522 121.223 -0.093 0.000 2.349 221 L HA 0.606 5.010 4.340 0.106 0.000 0.278 221 L C -0.973 175.771 176.870 -0.210 0.000 0.996 221 L CA 0.123 54.856 54.840 -0.178 0.000 0.825 221 L CB 1.541 43.535 42.059 -0.108 0.000 1.243 221 L HN 0.755 nan 8.230 nan 0.000 0.412 222 E N 4.170 124.168 120.200 -0.337 0.000 2.248 222 E HA 0.473 4.887 4.350 0.106 0.000 0.267 222 E C -1.731 174.601 176.600 -0.446 0.000 0.877 222 E CA -0.499 55.750 56.400 -0.252 0.000 0.759 222 E CB 1.774 31.399 29.700 -0.126 0.000 1.182 222 E HN 0.502 nan 8.360 nan 0.000 0.418 223 F N 2.425 122.370 119.950 -0.008 0.000 2.445 223 F HA 0.372 4.966 4.527 0.111 0.000 0.348 223 F C -0.573 175.204 175.800 -0.039 0.000 1.125 223 F CA -0.820 57.176 58.000 -0.006 0.000 0.983 223 F CB 1.456 40.456 39.000 -0.001 0.000 1.198 223 F HN 0.102 nan 8.300 nan 0.000 0.436 224 V N 2.346 122.330 119.914 0.116 0.000 2.540 224 V HA 0.660 4.844 4.120 0.106 0.000 0.302 224 V C -0.437 175.651 176.094 -0.009 0.000 1.035 224 V CA -0.588 61.715 62.300 0.004 0.000 0.873 224 V CB 2.040 33.835 31.823 -0.046 0.000 0.992 224 V HN 0.739 nan 8.190 nan 0.000 0.428 225 T N 3.234 117.736 114.554 -0.087 0.000 2.921 225 T HA 0.689 5.102 4.350 0.106 0.000 0.297 225 T C -0.058 174.467 174.700 -0.292 0.000 1.013 225 T CA -0.326 61.687 62.100 -0.145 0.000 0.990 225 T CB 1.792 70.605 68.868 -0.091 0.000 1.023 225 T HN 0.990 nan 8.240 nan 0.000 0.447 226 A N 2.263 124.808 122.820 -0.459 0.000 2.388 226 A HA 0.877 5.260 4.320 0.106 0.000 0.257 226 A C 0.287 177.557 177.584 -0.523 0.000 1.095 226 A CA -0.267 51.391 52.037 -0.630 0.000 0.791 226 A CB 0.105 18.346 19.000 -1.265 0.000 1.029 226 A HN 1.232 nan 8.150 nan 0.000 0.489 227 A N 0.824 123.255 122.820 -0.647 0.000 2.588 227 A HA 0.976 5.359 4.320 0.106 0.000 0.290 227 A C 0.281 177.460 177.584 -0.675 0.000 1.136 227 A CA 0.145 51.779 52.037 -0.672 0.000 0.681 227 A CB 0.515 19.035 19.000 -0.801 0.000 1.282 227 A HN 2.891 nan 8.150 nan 0.000 0.421 228 G N 0.000 108.618 108.800 -0.304 0.000 5.446 228 G HA2 0.000 4.023 3.960 0.106 0.000 0.244 228 G HA3 0.000 4.023 3.960 0.106 0.000 0.244 228 G CA 0.000 45.120 45.100 0.034 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925