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 2h2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIVLYGGQ FNPIHTAHMI VASEVFHELQ PDEFYFLPSF MSPLKKHHDF DATA SEQUENCE IDVQHRLTMI QMIIDELGFG DIXDDEIKRG GQSYTYDTIK AFKEQHKDSE DATA SEQUENCE LYFVIGTDQY NQLEKWYQIE YLKEMVTFVV VNRDKNSQNV ENAMIAIQIP DATA SEQUENCE RVDISSTMIR QRVSEGKSIQ VLVPKSVENY IKGEGLYEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 K N 3.065 123.516 120.400 0.084 0.000 2.412 2 K HA 0.095 4.414 4.320 -0.002 0.000 0.281 2 K C -0.429 176.251 176.600 0.134 0.000 1.027 2 K CA 0.431 56.779 56.287 0.101 0.000 0.989 2 K CB 0.643 33.212 32.500 0.116 0.000 0.935 2 K HN 0.075 nan 8.250 nan 0.000 0.475 3 K N 5.267 125.742 120.400 0.123 0.000 2.234 3 K HA 0.348 4.667 4.320 -0.002 0.000 0.277 3 K C -0.303 176.397 176.600 0.166 0.000 1.038 3 K CA -0.437 55.951 56.287 0.169 0.000 0.888 3 K CB 1.004 33.527 32.500 0.038 0.000 1.091 3 K HN 0.511 nan 8.250 nan 0.000 0.467 4 I N 2.892 123.617 120.570 0.257 0.000 2.436 4 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 4 I C -0.415 175.821 176.117 0.199 0.000 1.010 4 I CA -1.180 60.259 61.300 0.232 0.000 1.098 4 I CB 2.089 40.266 38.000 0.296 0.000 1.266 4 I HN 0.119 nan 8.210 nan 0.000 0.434 5 V N 7.350 127.298 119.914 0.057 0.000 2.394 5 V HA 0.420 4.539 4.120 -0.002 0.000 0.282 5 V C -0.213 175.693 176.094 -0.313 0.000 1.031 5 V CA -0.497 61.730 62.300 -0.121 0.000 0.881 5 V CB 1.679 33.362 31.823 -0.233 0.000 0.982 5 V HN 0.410 nan 8.190 nan 0.000 0.451 6 L N 5.480 126.509 121.223 -0.322 0.000 2.322 6 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 6 L C -0.893 175.611 176.870 -0.610 0.000 1.014 6 L CA -0.442 54.139 54.840 -0.432 0.000 0.815 6 L CB 1.354 43.218 42.059 -0.324 0.000 1.247 6 L HN 0.607 nan 8.230 nan 0.000 0.421 7 Y N 2.658 122.542 120.300 -0.693 0.000 2.575 7 Y HA 0.688 5.237 4.550 -0.001 0.000 0.326 7 Y C 0.359 176.158 175.900 -0.167 0.000 0.979 7 Y CA -1.544 56.264 58.100 -0.487 0.000 1.286 7 Y CB 1.124 39.388 38.460 -0.326 0.000 1.093 7 Y HN 0.599 nan 8.280 nan 0.000 0.501 8 G N 2.218 110.802 108.800 -0.361 0.000 2.444 8 G HA2 0.538 4.497 3.960 -0.002 0.000 0.268 8 G HA3 0.538 4.497 3.960 -0.002 0.000 0.268 8 G C -0.335 174.320 174.900 -0.409 0.000 1.203 8 G CA 0.055 45.079 45.100 -0.127 0.000 0.835 8 G HN 1.088 nan 8.290 nan 0.000 0.543 9 G N 0.197 108.606 108.800 -0.652 0.000 2.519 9 G HA2 0.372 4.331 3.960 -0.002 0.000 0.292 9 G HA3 0.372 4.331 3.960 -0.002 0.000 0.292 9 G C 0.001 174.376 174.900 -0.875 0.000 1.507 9 G CA -0.250 44.109 45.100 -1.236 0.000 0.806 9 G HN 0.581 nan 8.290 nan 0.000 0.523 10 Q N 0.136 119.605 119.800 -0.552 0.000 2.172 10 Q HA 0.210 4.549 4.340 -0.002 0.000 0.200 10 Q C 0.894 176.799 176.000 -0.158 0.000 0.964 10 Q CA 0.933 56.598 55.803 -0.230 0.000 0.855 10 Q CB -0.533 28.192 28.738 -0.022 0.000 0.918 10 Q HN 0.765 nan 8.270 nan 0.000 0.444 11 F N 0.395 120.269 119.950 -0.128 0.000 2.797 11 F HA -0.267 4.259 4.527 -0.001 0.000 0.273 11 F C -0.269 175.504 175.800 -0.044 0.000 1.020 11 F CA 0.417 58.307 58.000 -0.183 0.000 0.961 11 F CB -1.694 37.145 39.000 -0.268 0.000 1.020 11 F HN 0.163 nan 8.300 nan 0.000 0.840 12 N N 1.817 120.607 118.700 0.150 0.000 2.813 12 N HA 0.349 5.088 4.740 -0.002 0.000 0.282 12 N C -2.678 172.887 175.510 0.092 0.000 1.748 12 N CA -1.895 51.245 53.050 0.149 0.000 0.860 12 N CB 1.084 39.628 38.487 0.095 0.000 1.204 12 N HN 0.025 nan 8.380 nan 0.000 0.490 13 P HA 0.301 nan 4.420 nan 0.000 0.283 13 P C 0.065 177.520 177.300 0.259 0.000 1.278 13 P CA -0.705 62.536 63.100 0.236 0.000 0.834 13 P CB 1.717 33.583 31.700 0.277 0.000 1.150 14 I N 1.758 122.436 120.570 0.180 0.000 2.754 14 I HA 0.075 4.244 4.170 -0.002 0.000 0.285 14 I C 0.411 176.659 176.117 0.218 0.000 1.166 14 I CA 0.529 61.928 61.300 0.166 0.000 1.417 14 I CB 0.161 38.038 38.000 -0.206 0.000 1.382 14 I HN 0.600 nan 8.210 nan 0.000 0.588 15 H N 1.634 120.946 119.070 0.404 0.000 2.959 15 H HA 0.411 4.965 4.556 -0.002 0.000 0.296 15 H C 0.320 175.709 175.328 0.101 0.000 1.421 15 H CA -0.590 55.544 56.048 0.143 0.000 1.206 15 H CB 0.377 30.166 29.762 0.045 0.000 1.891 15 H HN 0.355 nan 8.280 nan 0.000 0.573 16 T N -0.419 114.304 114.554 0.283 0.000 2.821 16 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 16 T C 2.060 176.889 174.700 0.215 0.000 1.046 16 T CA 1.791 63.998 62.100 0.178 0.000 1.139 16 T CB -0.575 68.352 68.868 0.098 0.000 0.871 16 T HN 0.682 nan 8.240 nan 0.000 0.454 17 A N 1.302 124.305 122.820 0.305 0.000 1.930 17 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 17 A C 2.016 179.764 177.584 0.274 0.000 1.175 17 A CA 1.236 53.417 52.037 0.240 0.000 0.627 17 A CB -0.717 18.389 19.000 0.177 0.000 0.815 17 A HN 0.517 nan 8.150 nan 0.000 0.443 18 H N -0.473 118.791 119.070 0.324 0.000 2.352 18 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 18 H C 2.090 177.647 175.328 0.382 0.000 1.097 18 H CA 1.861 58.137 56.048 0.380 0.000 1.311 18 H CB -0.476 29.428 29.762 0.236 0.000 1.377 18 H HN 0.508 nan 8.280 nan 0.000 0.504 19 M N -0.148 119.659 119.600 0.345 0.000 2.117 19 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 19 M C 2.459 178.885 176.300 0.209 0.000 1.065 19 M CA 1.351 56.785 55.300 0.225 0.000 1.114 19 M CB -0.197 32.472 32.600 0.115 0.000 1.361 19 M HN 0.117 nan 8.290 nan 0.000 0.408 20 I N -0.674 120.011 120.570 0.191 0.000 2.226 20 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 20 I C 2.276 178.484 176.117 0.151 0.000 1.100 20 I CA 0.956 62.348 61.300 0.153 0.000 1.374 20 I CB -0.323 37.751 38.000 0.124 0.000 1.057 20 I HN 0.059 nan 8.210 nan 0.000 0.413 21 V N 1.064 121.078 119.914 0.166 0.000 2.255 21 V HA -0.336 3.783 4.120 -0.002 0.000 0.247 21 V C 2.729 178.837 176.094 0.022 0.000 1.051 21 V CA 2.163 64.502 62.300 0.065 0.000 1.018 21 V CB -1.097 30.738 31.823 0.020 0.000 0.641 21 V HN 0.507 nan 8.190 nan 0.000 0.445 22 A N -0.772 122.114 122.820 0.110 0.000 1.883 22 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 22 A C 2.566 180.234 177.584 0.139 0.000 1.186 22 A CA 2.446 54.569 52.037 0.144 0.000 0.624 22 A CB -0.970 18.182 19.000 0.253 0.000 0.822 22 A HN 0.479 nan 8.150 nan 0.000 0.444 23 S N -0.702 115.159 115.700 0.267 0.000 2.359 23 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 23 S C 1.995 176.762 174.600 0.278 0.000 1.035 23 S CA 1.676 60.083 58.200 0.346 0.000 1.018 23 S CB -0.403 62.995 63.200 0.330 0.000 0.876 23 S HN 0.583 nan 8.310 nan 0.000 0.448 24 E N 0.579 120.885 120.200 0.177 0.000 2.077 24 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 24 E C 2.322 178.965 176.600 0.071 0.000 0.989 24 E CA 1.147 57.619 56.400 0.120 0.000 0.800 24 E CB -0.721 29.024 29.700 0.075 0.000 0.746 24 E HN 0.457 nan 8.360 nan 0.000 0.452 25 V N 1.298 121.248 119.914 0.060 0.000 2.358 25 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 25 V C 2.171 178.260 176.094 -0.008 0.000 1.047 25 V CA 1.672 63.995 62.300 0.039 0.000 1.035 25 V CB -0.621 31.255 31.823 0.087 0.000 0.658 25 V HN 0.117 nan 8.190 nan 0.000 0.452 26 F N 1.095 120.902 119.950 -0.237 0.000 2.069 26 F HA -0.230 4.295 4.527 -0.004 0.000 0.298 26 F C 2.384 177.868 175.800 -0.527 0.000 1.113 26 F CA 2.339 60.014 58.000 -0.541 0.000 1.214 26 F CB -0.471 37.707 39.000 -1.369 0.000 0.978 26 F HN 0.269 nan 8.300 nan 0.000 0.474 27 H N -1.270 117.647 119.070 -0.254 0.000 2.428 27 H HA -0.065 4.491 4.556 0.000 0.000 0.296 27 H C 1.997 177.184 175.328 -0.235 0.000 1.062 27 H CA 1.434 57.325 56.048 -0.262 0.000 1.350 27 H CB -0.069 29.635 29.762 -0.096 0.000 1.403 27 H HN 0.267 nan 8.280 nan 0.000 0.533 28 E N 0.363 120.512 120.200 -0.086 0.000 2.076 28 E HA -0.020 4.329 4.350 -0.002 0.000 0.190 28 E C 1.607 178.107 176.600 -0.166 0.000 0.979 28 E CA 0.650 56.993 56.400 -0.095 0.000 0.807 28 E CB 0.120 29.786 29.700 -0.057 0.000 0.761 28 E HN 0.398 nan 8.360 nan 0.000 0.454 29 L N -0.121 120.959 121.223 -0.238 0.000 2.416 29 L HA 0.125 4.464 4.340 -0.002 0.000 0.216 29 L C 0.057 176.713 176.870 -0.358 0.000 1.098 29 L CA 0.131 54.793 54.840 -0.297 0.000 0.840 29 L CB -0.219 41.623 42.059 -0.361 0.000 0.981 29 L HN 0.088 nan 8.230 nan 0.000 0.462 30 Q N 0.353 119.859 119.800 -0.489 0.000 2.447 30 Q HA -0.158 4.181 4.340 -0.002 0.000 0.348 30 Q C -2.142 173.596 176.000 -0.437 0.000 1.421 30 Q CA -0.295 55.159 55.803 -0.582 0.000 0.978 30 Q CB -1.576 26.931 28.738 -0.384 0.000 1.191 30 Q HN 0.356 nan 8.270 nan 0.000 0.371 31 P HA 0.050 nan 4.420 nan 0.000 0.276 31 P C 0.113 177.354 177.300 -0.099 0.000 1.261 31 P CA -0.286 62.694 63.100 -0.199 0.000 0.800 31 P CB 0.744 32.386 31.700 -0.097 0.000 1.066 32 D N -0.509 119.886 120.400 -0.008 0.000 2.149 32 D HA -0.035 4.604 4.640 -0.002 0.000 0.201 32 D C 0.297 176.655 176.300 0.098 0.000 0.972 32 D CA 1.440 55.467 54.000 0.046 0.000 0.835 32 D CB 0.523 41.364 40.800 0.067 0.000 0.966 32 D HN 0.473 nan 8.370 nan 0.000 0.476 33 E N -0.536 119.736 120.200 0.120 0.000 2.367 33 E HA 0.373 4.722 4.350 -0.002 0.000 0.273 33 E C -1.305 175.370 176.600 0.125 0.000 0.903 33 E CA -0.746 55.709 56.400 0.092 0.000 0.764 33 E CB 2.513 32.255 29.700 0.071 0.000 1.252 33 E HN -0.069 nan 8.360 nan 0.000 0.446 34 F N 1.861 121.740 119.950 -0.120 0.000 2.539 34 F HA 0.395 4.923 4.527 0.001 0.000 0.328 34 F C -1.605 174.032 175.800 -0.272 0.000 1.148 34 F CA -0.603 57.350 58.000 -0.078 0.000 0.940 34 F CB 0.893 39.939 39.000 0.076 0.000 1.194 34 F HN 0.326 nan 8.300 nan 0.000 0.438 35 Y N 5.717 125.864 120.300 -0.255 0.000 2.328 35 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 35 Y C -0.650 175.088 175.900 -0.269 0.000 0.966 35 Y CA -0.852 57.176 58.100 -0.120 0.000 1.136 35 Y CB 1.007 39.406 38.460 -0.103 0.000 1.170 35 Y HN 0.399 nan 8.280 nan 0.000 0.470 36 F N 4.335 124.398 119.950 0.188 0.000 2.472 36 F HA 0.214 4.739 4.527 -0.003 0.000 0.364 36 F C -0.000 175.868 175.800 0.114 0.000 1.090 36 F CA -0.272 57.787 58.000 0.099 0.000 1.188 36 F CB 0.536 39.482 39.000 -0.091 0.000 1.105 36 F HN 0.304 nan 8.300 nan 0.000 0.536 37 L N 7.929 129.321 121.223 0.281 0.000 2.356 37 L HA 0.498 4.837 4.340 -0.002 0.000 0.264 37 L C -2.486 174.542 176.870 0.263 0.000 1.029 37 L CA -2.154 52.808 54.840 0.205 0.000 0.897 37 L CB 0.418 42.526 42.059 0.082 0.000 1.256 37 L HN 0.187 nan 8.230 nan 0.000 0.444 38 P HA 0.217 nan 4.420 nan 0.000 0.282 38 P C -0.583 176.790 177.300 0.122 0.000 1.262 38 P CA -0.169 63.081 63.100 0.251 0.000 0.773 38 P CB 1.080 32.914 31.700 0.225 0.000 0.879 39 S N 2.761 118.486 115.700 0.042 0.000 2.614 39 S HA 0.211 4.680 4.470 -0.002 0.000 0.265 39 S C 0.820 175.459 174.600 0.064 0.000 1.303 39 S CA -0.458 57.762 58.200 0.033 0.000 1.000 39 S CB 0.388 63.563 63.200 -0.041 0.000 0.935 39 S HN 0.398 nan 8.310 nan 0.000 0.551 40 F N 0.817 120.747 119.950 -0.033 0.000 2.123 40 F HA 0.415 4.941 4.527 -0.002 0.000 0.289 40 F C 0.856 176.642 175.800 -0.022 0.000 1.099 40 F CA 0.652 58.663 58.000 0.019 0.000 1.234 40 F CB 0.116 39.115 39.000 -0.003 0.000 1.034 40 F HN 0.458 nan 8.300 nan 0.000 0.479 41 M N 1.090 120.655 119.600 -0.059 0.000 2.106 41 M HA 0.212 4.691 4.480 -0.002 0.000 0.288 41 M C -0.373 175.774 176.300 -0.256 0.000 0.941 41 M CA -0.822 54.202 55.300 -0.461 0.000 0.934 41 M CB 1.753 34.091 32.600 -0.437 0.000 1.551 41 M HN 0.124 nan 8.290 nan 0.000 0.437 42 S N 3.352 118.982 115.700 -0.117 0.000 2.533 42 S HA 0.426 4.895 4.470 -0.002 0.000 0.282 42 S C -2.625 171.989 174.600 0.025 0.000 1.304 42 S CA -1.040 57.145 58.200 -0.025 0.000 1.063 42 S CB -0.085 63.117 63.200 0.004 0.000 0.881 42 S HN 0.321 nan 8.310 nan 0.000 0.493 43 P HA 0.199 nan 4.420 nan 0.000 0.271 43 P C 0.311 177.567 177.300 -0.073 0.000 1.233 43 P CA -0.411 62.598 63.100 -0.151 0.000 0.789 43 P CB 0.086 31.651 31.700 -0.225 0.000 0.951 44 L N -3.366 117.844 121.223 -0.023 0.000 4.232 44 L HA -0.273 4.066 4.340 -0.002 0.000 0.415 44 L C 0.283 177.140 176.870 -0.021 0.000 1.168 44 L CA 0.759 55.597 54.840 -0.002 0.000 0.966 44 L CB -1.661 40.408 42.059 0.017 0.000 2.052 44 L HN 0.469 nan 8.230 nan 0.000 0.887 45 K N 0.610 120.977 120.400 -0.056 0.000 2.498 45 K HA 0.573 4.892 4.320 -0.002 0.000 0.254 45 K C -0.636 175.754 176.600 -0.349 0.000 0.933 45 K CA -0.832 55.348 56.287 -0.179 0.000 0.806 45 K CB 1.678 34.046 32.500 -0.220 0.000 1.301 45 K HN -0.009 nan 8.250 nan 0.000 0.432 46 K N 2.564 122.760 120.400 -0.340 0.000 2.249 46 K HA 0.213 4.532 4.320 -0.002 0.000 0.280 46 K C -0.599 175.646 176.600 -0.592 0.000 1.033 46 K CA -0.604 55.445 56.287 -0.397 0.000 0.946 46 K CB 0.708 33.026 32.500 -0.303 0.000 1.005 46 K HN 0.541 nan 8.250 nan 0.000 0.469 47 H N 3.608 122.576 119.070 -0.171 0.000 2.410 47 H HA 0.098 4.653 4.556 -0.002 0.000 0.232 47 H C 0.663 175.982 175.328 -0.015 0.000 1.535 47 H CA -0.250 55.795 56.048 -0.004 0.000 1.310 47 H CB 0.121 29.937 29.762 0.091 0.000 1.518 47 H HN 0.626 nan 8.280 nan 0.000 0.545 48 H N 1.212 120.369 119.070 0.145 0.000 3.392 48 H HA -0.082 4.473 4.556 -0.002 0.000 0.304 48 H C 0.187 175.619 175.328 0.173 0.000 0.986 48 H CA 0.841 56.962 56.048 0.122 0.000 1.012 48 H CB 0.165 29.971 29.762 0.075 0.000 1.682 48 H HN 0.475 nan 8.280 nan 0.000 0.978 49 D N 1.458 122.053 120.400 0.325 0.000 2.801 49 D HA 0.001 4.640 4.640 -0.002 0.000 0.232 49 D C -0.357 176.094 176.300 0.252 0.000 1.128 49 D CA -0.001 54.146 54.000 0.245 0.000 1.003 49 D CB -1.080 39.843 40.800 0.204 0.000 1.110 49 D HN 0.108 nan 8.370 nan 0.000 0.477 50 F N 2.659 122.668 119.950 0.097 0.000 2.484 50 F HA -0.008 4.518 4.527 -0.001 0.000 0.355 50 F C 1.160 176.988 175.800 0.047 0.000 1.170 50 F CA -0.609 57.423 58.000 0.053 0.000 1.025 50 F CB -0.216 38.780 39.000 -0.006 0.000 1.107 50 F HN 0.191 nan 8.300 nan 0.000 0.589 51 I N 2.949 123.488 120.570 -0.051 0.000 2.938 51 I HA 0.178 4.347 4.170 -0.002 0.000 0.285 51 I C 0.261 176.285 176.117 -0.156 0.000 1.182 51 I CA -0.641 60.632 61.300 -0.045 0.000 1.388 51 I CB 0.625 38.583 38.000 -0.070 0.000 1.390 51 I HN 0.471 nan 8.210 nan 0.000 0.600 52 D N 3.773 124.168 120.400 -0.009 0.000 2.487 52 D HA 0.157 4.796 4.640 -0.002 0.000 0.262 52 D C 1.018 177.258 176.300 -0.100 0.000 1.130 52 D CA -0.630 53.323 54.000 -0.079 0.000 1.038 52 D CB 1.844 42.718 40.800 0.123 0.000 1.142 52 D HN 0.421 nan 8.370 nan 0.000 0.575 53 V N 0.795 120.664 119.914 -0.075 0.000 2.313 53 V HA -0.325 3.794 4.120 -0.002 0.000 0.253 53 V C 2.676 178.745 176.094 -0.041 0.000 1.070 53 V CA 2.731 65.002 62.300 -0.048 0.000 1.057 53 V CB -0.942 30.924 31.823 0.072 0.000 0.653 53 V HN 0.698 nan 8.190 nan 0.000 0.450 54 Q N -1.148 118.604 119.800 -0.079 0.000 2.096 54 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 54 Q C 2.306 178.270 176.000 -0.060 0.000 0.982 54 Q CA 1.943 57.687 55.803 -0.099 0.000 0.850 54 Q CB -0.155 28.484 28.738 -0.164 0.000 0.901 54 Q HN 0.742 nan 8.270 nan 0.000 0.422 55 H N 0.463 119.553 119.070 0.033 0.000 2.293 55 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 55 H C 2.240 177.571 175.328 0.005 0.000 1.082 55 H CA 1.726 57.835 56.048 0.102 0.000 1.308 55 H CB -0.149 29.658 29.762 0.075 0.000 1.375 55 H HN 0.301 nan 8.280 nan 0.000 0.495 56 R N 0.238 120.797 120.500 0.099 0.000 2.091 56 R HA -0.096 4.243 4.340 -0.002 0.000 0.238 56 R C 2.655 178.929 176.300 -0.043 0.000 1.136 56 R CA 1.063 57.179 56.100 0.027 0.000 0.959 56 R CB -0.318 29.984 30.300 0.002 0.000 0.856 56 R HN 0.244 nan 8.270 nan 0.000 0.437 57 L N -0.219 120.975 121.223 -0.049 0.000 2.056 57 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 57 L C 2.369 179.150 176.870 -0.148 0.000 1.078 57 L CA 1.296 56.087 54.840 -0.083 0.000 0.749 57 L CB -0.672 41.362 42.059 -0.043 0.000 0.901 57 L HN 0.214 nan 8.230 nan 0.000 0.433 58 T N -0.128 114.324 114.554 -0.170 0.000 2.684 58 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 58 T C 1.947 176.419 174.700 -0.379 0.000 1.036 58 T CA 1.553 63.479 62.100 -0.290 0.000 1.148 58 T CB -0.193 68.436 68.868 -0.400 0.000 0.863 58 T HN 0.228 nan 8.240 nan 0.000 0.436 59 M N 0.171 119.552 119.600 -0.366 0.000 2.159 59 M HA 0.018 4.497 4.480 -0.002 0.000 0.263 59 M C 2.245 178.360 176.300 -0.308 0.000 1.063 59 M CA 1.501 56.619 55.300 -0.303 0.000 1.110 59 M CB -0.587 31.924 32.600 -0.149 0.000 1.374 59 M HN 0.209 nan 8.290 nan 0.000 0.411 60 I N -0.104 120.261 120.570 -0.342 0.000 2.226 60 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 60 I C 2.626 178.454 176.117 -0.482 0.000 1.100 60 I CA 1.265 62.250 61.300 -0.525 0.000 1.374 60 I CB -0.416 37.265 38.000 -0.531 0.000 1.057 60 I HN 0.314 nan 8.210 nan 0.000 0.413 61 Q N 1.007 120.611 119.800 -0.327 0.000 2.124 61 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 61 Q C 2.166 178.008 176.000 -0.263 0.000 0.977 61 Q CA 1.862 57.508 55.803 -0.262 0.000 0.850 61 Q CB -0.224 28.402 28.738 -0.187 0.000 0.901 61 Q HN 0.426 nan 8.270 nan 0.000 0.429 62 M N -0.972 118.468 119.600 -0.267 0.000 2.149 62 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 62 M C 1.650 177.805 176.300 -0.242 0.000 1.064 62 M CA 1.054 56.218 55.300 -0.226 0.000 1.102 62 M CB -0.264 32.208 32.600 -0.214 0.000 1.369 62 M HN 0.234 nan 8.290 nan 0.000 0.408 63 I N 0.510 120.887 120.570 -0.321 0.000 2.179 63 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 63 I C 2.187 178.063 176.117 -0.402 0.000 1.088 63 I CA 1.603 62.684 61.300 -0.364 0.000 1.357 63 I CB -0.475 37.234 38.000 -0.484 0.000 1.051 63 I HN 0.208 nan 8.210 nan 0.000 0.409 64 I N 0.184 120.484 120.570 -0.449 0.000 2.163 64 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 64 I C 2.079 178.018 176.117 -0.296 0.000 1.085 64 I CA 1.440 62.508 61.300 -0.386 0.000 1.347 64 I CB -0.542 37.293 38.000 -0.274 0.000 1.044 64 I HN 0.219 nan 8.210 nan 0.000 0.408 65 D N 0.537 120.802 120.400 -0.225 0.000 2.116 65 D HA -0.259 4.380 4.640 -0.002 0.000 0.193 65 D C 2.056 178.264 176.300 -0.154 0.000 0.998 65 D CA 1.476 55.379 54.000 -0.162 0.000 0.836 65 D CB -0.247 40.474 40.800 -0.132 0.000 0.951 65 D HN 0.398 nan 8.370 nan 0.000 0.449 66 E N -0.288 119.809 120.200 -0.171 0.000 2.072 66 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 66 E C 2.305 178.813 176.600 -0.154 0.000 0.982 66 E CA 0.294 56.611 56.400 -0.138 0.000 0.803 66 E CB 0.007 29.634 29.700 -0.122 0.000 0.755 66 E HN 0.190 nan 8.360 nan 0.000 0.453 67 L N -0.875 120.189 121.223 -0.266 0.000 2.093 67 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 67 L C 1.693 178.410 176.870 -0.255 0.000 1.085 67 L CA 0.899 55.528 54.840 -0.351 0.000 0.755 67 L CB -0.241 41.303 42.059 -0.857 0.000 0.904 67 L HN 0.479 nan 8.230 nan 0.000 0.435 68 G N -0.017 108.623 108.800 -0.267 0.000 2.136 68 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.242 68 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.242 68 G C 0.028 174.878 174.900 -0.084 0.000 0.989 68 G CA 0.301 45.329 45.100 -0.119 0.000 0.682 68 G HN 0.390 nan 8.290 nan 0.000 0.522 69 F N -2.516 117.251 119.950 -0.306 0.000 2.662 69 F HA 0.824 5.349 4.527 -0.003 0.000 0.312 69 F C 0.386 175.997 175.800 -0.315 0.000 1.113 69 F CA -0.854 56.883 58.000 -0.438 0.000 0.951 69 F CB 1.250 39.629 39.000 -1.035 0.000 1.344 69 F HN 1.611 nan 8.300 nan 0.000 0.462 70 G N 0.966 109.758 108.800 -0.013 0.000 2.587 70 G HA2 0.279 4.238 3.960 -0.002 0.000 0.686 70 G HA3 0.279 4.238 3.960 -0.002 0.000 0.686 70 G C -2.286 172.657 174.900 0.072 0.000 1.236 70 G CA -0.654 44.514 45.100 0.115 0.000 0.820 70 G HN 1.007 nan 8.290 nan 0.000 0.645 71 D N -0.546 119.915 120.400 0.101 0.000 2.552 71 D HA 0.643 5.282 4.640 -0.002 0.000 0.239 71 D C 0.441 176.903 176.300 0.270 0.000 1.139 71 D CA -0.494 53.561 54.000 0.093 0.000 0.914 71 D CB 2.516 43.278 40.800 -0.063 0.000 1.461 71 D HN 0.412 nan 8.370 nan 0.000 0.462 75 D N 1.672 122.128 120.400 0.093 0.000 2.104 75 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 75 D C 1.663 178.003 176.300 0.067 0.000 0.994 75 D CA 1.394 55.443 54.000 0.081 0.000 0.830 75 D CB 0.124 40.983 40.800 0.099 0.000 0.959 75 D HN 0.518 nan 8.370 nan 0.000 0.452 76 E N -0.156 120.092 120.200 0.080 0.000 2.106 76 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 76 E C 2.115 178.782 176.600 0.111 0.000 0.984 76 E CA 0.292 56.741 56.400 0.081 0.000 0.806 76 E CB 0.138 29.891 29.700 0.089 0.000 0.750 76 E HN 0.233 nan 8.360 nan 0.000 0.458 77 I N 1.656 122.314 120.570 0.147 0.000 2.179 77 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 77 I C 2.089 178.255 176.117 0.081 0.000 1.088 77 I CA 1.444 62.870 61.300 0.210 0.000 1.357 77 I CB -0.939 37.170 38.000 0.183 0.000 1.051 77 I HN 0.070 nan 8.210 nan 0.000 0.409 78 K N 0.361 120.787 120.400 0.044 0.000 2.063 78 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 78 K C 2.260 178.823 176.600 -0.062 0.000 1.048 78 K CA 1.317 57.602 56.287 -0.003 0.000 0.928 78 K CB -0.219 32.290 32.500 0.016 0.000 0.713 78 K HN 0.219 nan 8.250 nan 0.000 0.442 79 R N 0.608 121.071 120.500 -0.062 0.000 2.115 79 R HA -0.056 4.283 4.340 -0.002 0.000 0.226 79 R C 0.730 176.899 176.300 -0.217 0.000 1.100 79 R CA 0.942 56.984 56.100 -0.095 0.000 0.980 79 R CB -0.121 30.153 30.300 -0.043 0.000 0.875 79 R HN 0.317 nan 8.270 nan 0.000 0.445 80 G N -0.768 107.813 108.800 -0.365 0.000 2.749 80 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.242 80 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.242 80 G C 0.386 174.986 174.900 -0.499 0.000 1.364 80 G CA -0.340 44.246 45.100 -0.856 0.000 0.888 80 G HN 0.883 nan 8.290 nan 0.000 0.566 81 G N -1.759 106.738 108.800 -0.504 0.000 2.641 81 G HA2 0.104 4.063 3.960 -0.002 0.000 0.254 81 G HA3 0.104 4.063 3.960 -0.002 0.000 0.254 81 G C 0.135 174.994 174.900 -0.068 0.000 1.315 81 G CA 0.736 45.735 45.100 -0.169 0.000 0.907 81 G HN 1.541 nan 8.290 nan 0.000 0.572 82 Q N 0.048 119.753 119.800 -0.159 0.000 2.311 82 Q HA 0.365 4.704 4.340 -0.002 0.000 0.272 82 Q C 0.236 175.957 176.000 -0.464 0.000 1.012 82 Q CA 0.441 56.025 55.803 -0.365 0.000 0.891 82 Q CB 1.019 29.395 28.738 -0.603 0.000 1.201 82 Q HN 0.497 nan 8.270 nan 0.000 0.391 83 S N 3.776 119.234 115.700 -0.404 0.000 3.489 83 S HA 0.225 4.694 4.470 -0.002 0.000 0.227 83 S C -0.552 173.882 174.600 -0.277 0.000 1.360 83 S CA -0.415 57.644 58.200 -0.235 0.000 0.934 83 S CB -0.385 62.760 63.200 -0.091 0.000 1.410 83 S HN 0.313 nan 8.310 nan 0.000 0.483 84 Y N 1.195 121.468 120.300 -0.044 0.000 2.436 84 Y HA 0.049 4.598 4.550 -0.002 0.000 0.336 84 Y C 2.102 178.046 175.900 0.073 0.000 1.049 84 Y CA -0.351 57.748 58.100 -0.001 0.000 1.294 84 Y CB 0.220 38.691 38.460 0.018 0.000 1.179 84 Y HN 0.357 nan 8.280 nan 0.000 0.520 85 T N 2.228 116.883 114.554 0.169 0.000 2.759 85 T HA -0.298 4.051 4.350 -0.002 0.000 0.269 85 T C 1.609 176.417 174.700 0.180 0.000 1.042 85 T CA 1.692 63.849 62.100 0.095 0.000 1.140 85 T CB -0.465 68.383 68.868 -0.033 0.000 0.864 85 T HN 0.783 nan 8.240 nan 0.000 0.455 86 Y N 2.559 122.983 120.300 0.207 0.000 2.114 86 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 86 Y C 2.019 178.008 175.900 0.147 0.000 1.165 86 Y CA 1.683 59.880 58.100 0.160 0.000 1.148 86 Y CB -0.441 38.096 38.460 0.129 0.000 0.972 86 Y HN 0.147 nan 8.280 nan 0.000 0.504 87 D N -0.695 119.832 120.400 0.211 0.000 2.117 87 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 87 D C 2.113 178.407 176.300 -0.009 0.000 0.987 87 D CA 1.969 56.007 54.000 0.063 0.000 0.829 87 D CB -0.523 40.399 40.800 0.203 0.000 0.961 87 D HN 0.410 nan 8.370 nan 0.000 0.460 88 T N 1.578 116.160 114.554 0.047 0.000 2.674 88 T HA -0.093 4.256 4.350 -0.002 0.000 0.265 88 T C 2.016 176.738 174.700 0.037 0.000 1.039 88 T CA 0.501 62.629 62.100 0.047 0.000 1.150 88 T CB -0.006 68.897 68.868 0.059 0.000 0.864 88 T HN 0.070 nan 8.240 nan 0.000 0.427 89 I N 1.261 121.824 120.570 -0.013 0.000 2.315 89 I HA -0.073 4.096 4.170 -0.002 0.000 0.248 89 I C 2.423 178.528 176.117 -0.019 0.000 1.117 89 I CA 1.264 62.562 61.300 -0.003 0.000 1.404 89 I CB -0.994 36.978 38.000 -0.046 0.000 1.071 89 I HN 0.272 nan 8.210 nan 0.000 0.419 90 K N 1.143 121.426 120.400 -0.194 0.000 2.009 90 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 90 K C 2.179 178.740 176.600 -0.065 0.000 1.049 90 K CA 1.915 58.072 56.287 -0.217 0.000 0.929 90 K CB -0.003 32.220 32.500 -0.461 0.000 0.714 90 K HN 0.259 nan 8.250 nan 0.000 0.440 91 A N 0.462 123.265 122.820 -0.028 0.000 1.902 91 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 91 A C 1.993 179.629 177.584 0.085 0.000 1.181 91 A CA 1.267 53.318 52.037 0.023 0.000 0.623 91 A CB -0.742 18.276 19.000 0.029 0.000 0.818 91 A HN 0.492 nan 8.150 nan 0.000 0.443 92 F N 0.596 120.544 119.950 -0.004 0.000 2.134 92 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 92 F C 2.211 178.088 175.800 0.129 0.000 1.097 92 F CA 2.172 60.206 58.000 0.057 0.000 1.264 92 F CB -0.066 38.913 39.000 -0.035 0.000 1.001 92 F HN 0.219 nan 8.300 nan 0.000 0.479 93 K N 0.728 121.259 120.400 0.219 0.000 2.097 93 K HA -0.230 4.089 4.320 -0.002 0.000 0.205 93 K C 1.933 178.555 176.600 0.036 0.000 1.050 93 K CA 1.792 58.162 56.287 0.139 0.000 0.938 93 K CB -0.363 32.199 32.500 0.104 0.000 0.718 93 K HN 0.579 nan 8.250 nan 0.000 0.442 94 E N -0.412 119.787 120.200 -0.002 0.000 2.427 94 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 94 E C 1.662 178.202 176.600 -0.100 0.000 1.028 94 E CA 0.563 56.940 56.400 -0.039 0.000 0.864 94 E CB 0.122 29.802 29.700 -0.033 0.000 0.813 94 E HN 0.208 nan 8.360 nan 0.000 0.514 95 Q N 0.246 119.947 119.800 -0.164 0.000 2.392 95 Q HA 0.049 4.388 4.340 -0.002 0.000 0.203 95 Q C -0.186 175.426 176.000 -0.647 0.000 0.917 95 Q CA 0.547 56.130 55.803 -0.367 0.000 0.939 95 Q CB 0.497 28.985 28.738 -0.416 0.000 1.063 95 Q HN 0.413 nan 8.270 nan 0.000 0.516 96 H N -0.632 118.291 119.070 -0.245 0.000 3.083 96 H HA 0.203 4.758 4.556 -0.002 0.000 0.217 96 H C -0.749 174.533 175.328 -0.078 0.000 1.397 96 H CA -0.335 55.595 56.048 -0.197 0.000 1.248 96 H CB 0.277 29.838 29.762 -0.335 0.000 2.199 96 H HN 0.066 nan 8.280 nan 0.000 0.521 97 K N 0.436 120.841 120.400 0.008 0.000 2.276 97 K HA 0.050 4.369 4.320 -0.002 0.000 0.259 97 K C 0.078 176.701 176.600 0.039 0.000 1.001 97 K CA 0.113 56.413 56.287 0.023 0.000 0.927 97 K CB 0.735 33.233 32.500 -0.002 0.000 0.969 97 K HN 0.223 nan 8.250 nan 0.000 0.490 98 D N -0.841 119.584 120.400 0.041 0.000 3.077 98 D HA -0.162 4.477 4.640 -0.002 0.000 0.212 98 D C -1.036 175.305 176.300 0.068 0.000 1.125 98 D CA 1.475 55.502 54.000 0.045 0.000 0.970 98 D CB -0.859 39.961 40.800 0.034 0.000 1.110 98 D HN 0.574 nan 8.370 nan 0.000 0.419 99 S N -0.759 114.995 115.700 0.089 0.000 2.542 99 S HA 0.654 5.123 4.470 -0.002 0.000 0.293 99 S C -0.526 174.136 174.600 0.104 0.000 1.089 99 S CA -1.033 57.237 58.200 0.116 0.000 0.961 99 S CB 2.756 66.052 63.200 0.160 0.000 1.062 99 S HN 0.060 nan 8.310 nan 0.000 0.483 100 E N 1.660 121.928 120.200 0.114 0.000 2.229 100 E HA 0.444 4.793 4.350 -0.002 0.000 0.283 100 E C -1.129 175.514 176.600 0.071 0.000 1.030 100 E CA -0.322 56.111 56.400 0.054 0.000 0.836 100 E CB 0.518 30.269 29.700 0.085 0.000 1.068 100 E HN 0.646 nan 8.360 nan 0.000 0.401 101 L N 5.230 126.402 121.223 -0.086 0.000 2.295 101 L HA 0.409 4.748 4.340 -0.002 0.000 0.285 101 L C -0.778 175.937 176.870 -0.257 0.000 1.035 101 L CA -0.859 53.960 54.840 -0.035 0.000 0.806 101 L CB 0.678 42.736 42.059 -0.002 0.000 1.214 101 L HN 0.611 nan 8.230 nan 0.000 0.426 102 Y N 2.510 122.794 120.300 -0.025 0.000 2.350 102 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 102 Y C -0.581 175.301 175.900 -0.031 0.000 0.961 102 Y CA -0.477 57.603 58.100 -0.034 0.000 1.100 102 Y CB 2.176 40.614 38.460 -0.036 0.000 1.179 102 Y HN 0.349 nan 8.280 nan 0.000 0.454 103 F N 3.791 123.709 119.950 -0.054 0.000 2.427 103 F HA 0.652 5.179 4.527 -0.001 0.000 0.348 103 F C -1.007 174.881 175.800 0.146 0.000 1.125 103 F CA -1.005 56.979 58.000 -0.028 0.000 0.989 103 F CB 0.790 39.682 39.000 -0.180 0.000 1.165 103 F HN 0.183 nan 8.300 nan 0.000 0.442 104 V N 7.557 127.408 119.914 -0.106 0.000 2.465 104 V HA 0.446 4.565 4.120 -0.002 0.000 0.279 104 V C 0.144 176.424 176.094 0.309 0.000 1.045 104 V CA -0.407 61.947 62.300 0.091 0.000 0.938 104 V CB 1.018 32.781 31.823 -0.101 0.000 0.986 104 V HN 0.638 nan 8.190 nan 0.000 0.467 105 I N 1.587 122.392 120.570 0.391 0.000 2.894 105 I HA 0.934 5.103 4.170 -0.002 0.000 0.302 105 I C 0.283 176.589 176.117 0.315 0.000 1.188 105 I CA -0.804 60.768 61.300 0.454 0.000 1.014 105 I CB 2.221 40.521 38.000 0.501 0.000 1.242 105 I HN 0.598 nan 8.210 nan 0.000 0.430 106 G N 1.547 110.538 108.800 0.319 0.000 2.547 106 G HA2 0.394 4.353 3.960 -0.002 0.000 0.291 106 G HA3 0.394 4.353 3.960 -0.002 0.000 0.291 106 G C 0.500 175.529 174.900 0.214 0.000 1.211 106 G CA -0.128 45.112 45.100 0.234 0.000 0.950 106 G HN 0.768 nan 8.290 nan 0.000 0.504 107 T N 0.725 115.377 114.554 0.163 0.000 2.653 107 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 107 T C 2.138 176.958 174.700 0.201 0.000 1.035 107 T CA 2.144 64.347 62.100 0.172 0.000 1.154 107 T CB -0.309 68.630 68.868 0.120 0.000 0.862 107 T HN 0.784 nan 8.240 nan 0.000 0.441 108 D N 0.867 121.373 120.400 0.177 0.000 2.149 108 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 108 D C 1.992 178.403 176.300 0.187 0.000 0.990 108 D CA 1.050 55.147 54.000 0.162 0.000 0.839 108 D CB -0.314 40.574 40.800 0.147 0.000 0.948 108 D HN 0.292 nan 8.370 nan 0.000 0.460 109 Q N -0.411 119.536 119.800 0.245 0.000 2.096 109 Q HA -0.098 4.241 4.340 -0.002 0.000 0.197 109 Q C 2.133 178.203 176.000 0.116 0.000 0.964 109 Q CA 0.559 56.548 55.803 0.309 0.000 0.838 109 Q CB -0.770 28.260 28.738 0.486 0.000 0.906 109 Q HN 0.488 nan 8.270 nan 0.000 0.444 110 Y N 2.565 122.847 120.300 -0.030 0.000 2.151 110 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 110 Y C 1.595 177.418 175.900 -0.128 0.000 1.166 110 Y CA 1.731 59.739 58.100 -0.155 0.000 1.163 110 Y CB -0.207 38.203 38.460 -0.083 0.000 0.974 110 Y HN 0.148 nan 8.280 nan 0.000 0.511 111 N N 0.354 119.012 118.700 -0.069 0.000 2.453 111 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 111 N C 0.848 176.283 175.510 -0.125 0.000 1.041 111 N CA 1.489 54.462 53.050 -0.129 0.000 0.900 111 N CB -0.286 38.215 38.487 0.022 0.000 0.961 111 N HN 0.784 nan 8.380 nan 0.000 0.443 112 Q N -0.736 119.026 119.800 -0.063 0.000 2.157 112 Q HA 0.212 4.551 4.340 -0.002 0.000 0.229 112 Q C 0.847 176.840 176.000 -0.011 0.000 0.827 112 Q CA -0.213 55.593 55.803 0.005 0.000 1.055 112 Q CB 0.051 28.861 28.738 0.119 0.000 1.157 112 Q HN -0.035 nan 8.270 nan 0.000 0.482 113 L N 2.330 123.384 121.223 -0.283 0.000 2.131 113 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 113 L C 2.512 179.211 176.870 -0.284 0.000 1.092 113 L CA 2.004 56.492 54.840 -0.586 0.000 0.759 113 L CB -0.291 41.271 42.059 -0.829 0.000 0.903 113 L HN 0.490 nan 8.230 nan 0.000 0.435 114 E N -0.182 119.914 120.200 -0.174 0.000 2.401 114 E HA -0.254 4.095 4.350 -0.002 0.000 0.199 114 E C 1.388 178.013 176.600 0.042 0.000 1.023 114 E CA 1.195 57.552 56.400 -0.071 0.000 0.859 114 E CB -0.350 29.301 29.700 -0.082 0.000 0.780 114 E HN 0.519 nan 8.360 nan 0.000 0.523 115 K N -0.276 120.202 120.400 0.130 0.000 2.393 115 K HA 0.065 4.384 4.320 -0.002 0.000 0.193 115 K C -0.147 176.654 176.600 0.335 0.000 1.026 115 K CA -0.224 56.183 56.287 0.200 0.000 1.064 115 K CB 0.097 32.706 32.500 0.182 0.000 0.833 115 K HN 0.022 nan 8.250 nan 0.000 0.521 116 W N 1.094 122.423 121.300 0.048 0.000 2.202 116 W HA 0.068 4.727 4.660 -0.002 0.000 0.332 116 W C 0.516 177.112 176.519 0.128 0.000 1.263 116 W CA -1.195 56.219 57.345 0.115 0.000 1.223 116 W CB -0.201 29.314 29.460 0.093 0.000 1.128 116 W HN -0.007 nan 8.180 nan 0.000 0.573 117 Y N 3.917 124.351 120.300 0.223 0.000 2.544 117 Y HA -0.032 4.517 4.550 -0.002 0.000 0.330 117 Y C 0.900 176.825 175.900 0.042 0.000 1.136 117 Y CA 0.365 58.479 58.100 0.023 0.000 1.417 117 Y CB 0.428 38.759 38.460 -0.215 0.000 1.229 117 Y HN 0.532 nan 8.280 nan 0.000 0.532 118 Q N 4.477 123.966 119.800 -0.519 0.000 2.468 118 Q HA -0.289 4.050 4.340 -0.002 0.000 0.289 118 Q C 1.084 177.017 176.000 -0.111 0.000 1.299 118 Q CA 1.001 56.480 55.803 -0.539 0.000 0.838 118 Q CB -1.911 26.049 28.738 -1.297 0.000 1.195 118 Q HN 0.938 nan 8.270 nan 0.000 0.456 119 I N 0.734 121.310 120.570 0.010 0.000 2.286 119 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 119 I C 2.050 178.191 176.117 0.040 0.000 1.115 119 I CA 1.782 63.131 61.300 0.082 0.000 1.392 119 I CB 0.157 38.183 38.000 0.044 0.000 1.065 119 I HN 0.175 nan 8.210 nan 0.000 0.418 120 E N -0.333 119.843 120.200 -0.039 0.000 2.110 120 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 120 E C 2.260 178.778 176.600 -0.137 0.000 0.988 120 E CA 1.594 57.920 56.400 -0.123 0.000 0.804 120 E CB -0.517 29.046 29.700 -0.229 0.000 0.745 120 E HN 0.609 nan 8.360 nan 0.000 0.458 121 Y N 0.286 120.558 120.300 -0.046 0.000 2.220 121 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 121 Y C 2.319 178.295 175.900 0.127 0.000 1.129 121 Y CA 0.533 58.649 58.100 0.026 0.000 1.161 121 Y CB -0.264 38.186 38.460 -0.017 0.000 0.997 121 Y HN 0.023 nan 8.280 nan 0.000 0.522 122 L N 0.925 122.347 121.223 0.332 0.000 2.046 122 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 122 L C 1.857 178.829 176.870 0.171 0.000 1.077 122 L CA 1.818 56.830 54.840 0.287 0.000 0.747 122 L CB -0.636 41.630 42.059 0.345 0.000 0.896 122 L HN 0.055 nan 8.230 nan 0.000 0.432 123 K N -0.493 120.029 120.400 0.203 0.000 2.360 123 K HA -0.158 4.161 4.320 -0.002 0.000 0.201 123 K C 1.710 178.352 176.600 0.069 0.000 1.046 123 K CA 1.379 57.776 56.287 0.183 0.000 0.945 123 K CB -0.061 32.529 32.500 0.150 0.000 0.750 123 K HN 0.535 nan 8.250 nan 0.000 0.464 124 E N -0.145 120.088 120.200 0.055 0.000 2.385 124 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 124 E C 1.618 178.230 176.600 0.020 0.000 1.013 124 E CA 0.440 56.857 56.400 0.028 0.000 0.866 124 E CB 0.219 29.936 29.700 0.028 0.000 0.832 124 E HN 0.312 nan 8.360 nan 0.000 0.500 125 M N 0.236 119.851 119.600 0.025 0.000 2.534 125 M HA 0.067 4.546 4.480 -0.002 0.000 0.263 125 M C 0.752 177.004 176.300 -0.080 0.000 1.152 125 M CA 0.294 55.593 55.300 -0.000 0.000 1.145 125 M CB 0.766 33.387 32.600 0.035 0.000 1.333 125 M HN -0.094 nan 8.290 nan 0.000 0.477 126 V N -3.027 116.790 119.914 -0.162 0.000 3.040 126 V HA 0.581 4.700 4.120 -0.002 0.000 0.312 126 V C -0.562 175.340 176.094 -0.319 0.000 1.115 126 V CA -0.712 61.419 62.300 -0.281 0.000 0.998 126 V CB 1.764 33.351 31.823 -0.392 0.000 1.042 126 V HN -0.030 nan 8.190 nan 0.000 0.433 127 T N 3.637 117.971 114.554 -0.366 0.000 2.738 127 T HA 0.535 4.884 4.350 -0.002 0.000 0.298 127 T C -0.403 174.219 174.700 -0.131 0.000 0.962 127 T CA 0.240 62.194 62.100 -0.244 0.000 0.972 127 T CB -0.113 68.544 68.868 -0.352 0.000 0.928 127 T HN 0.478 nan 8.240 nan 0.000 0.474 128 F N 2.571 122.558 119.950 0.061 0.000 2.538 128 F HA 0.232 4.758 4.527 -0.002 0.000 0.371 128 F C 0.615 176.491 175.800 0.128 0.000 1.087 128 F CA -0.252 57.822 58.000 0.124 0.000 1.250 128 F CB 0.520 39.571 39.000 0.084 0.000 1.110 128 F HN 0.184 nan 8.300 nan 0.000 0.570 129 V N 5.330 125.447 119.914 0.338 0.000 2.357 129 V HA 0.368 4.487 4.120 -0.002 0.000 0.284 129 V C -0.440 175.759 176.094 0.175 0.000 1.018 129 V CA -0.755 61.672 62.300 0.211 0.000 0.841 129 V CB 1.443 33.365 31.823 0.165 0.000 0.991 129 V HN 0.440 nan 8.190 nan 0.000 0.437 130 V N 5.990 125.951 119.914 0.077 0.000 2.417 130 V HA 0.569 4.688 4.120 -0.002 0.000 0.291 130 V C -0.029 176.061 176.094 -0.007 0.000 1.024 130 V CA -0.660 61.648 62.300 0.013 0.000 0.861 130 V CB 1.857 33.556 31.823 -0.206 0.000 0.985 130 V HN 0.723 nan 8.190 nan 0.000 0.436 131 V N 2.341 122.277 119.914 0.036 0.000 2.630 131 V HA 0.639 4.758 4.120 -0.002 0.000 0.305 131 V C 0.059 176.177 176.094 0.039 0.000 1.046 131 V CA -1.028 61.292 62.300 0.033 0.000 0.934 131 V CB 1.888 33.740 31.823 0.049 0.000 1.003 131 V HN 0.908 nan 8.190 nan 0.000 0.451 132 N N 3.207 121.924 118.700 0.028 0.000 2.483 132 N HA 0.202 4.941 4.740 -0.002 0.000 0.264 132 N C -0.452 175.095 175.510 0.063 0.000 1.197 132 N CA -0.324 52.746 53.050 0.034 0.000 0.927 132 N CB 1.361 39.861 38.487 0.021 0.000 1.065 132 N HN 0.926 nan 8.380 nan 0.000 0.461 133 R N 1.496 122.039 120.500 0.072 0.000 2.538 133 R HA 0.112 4.451 4.340 -0.002 0.000 0.292 133 R C -1.078 175.262 176.300 0.068 0.000 1.008 133 R CA -0.308 55.843 56.100 0.084 0.000 0.896 133 R CB 0.691 31.061 30.300 0.117 0.000 1.187 133 R HN 0.566 nan 8.270 nan 0.000 0.440 134 D N 2.439 122.872 120.400 0.054 0.000 2.945 134 D HA -0.194 4.445 4.640 -0.002 0.000 0.225 134 D C -0.847 175.475 176.300 0.037 0.000 1.158 134 D CA 1.816 55.841 54.000 0.042 0.000 0.805 134 D CB -0.495 40.331 40.800 0.045 0.000 1.098 134 D HN 0.767 nan 8.370 nan 0.000 0.426 135 K N -2.134 118.287 120.400 0.035 0.000 2.672 135 K HA 0.410 4.729 4.320 -0.002 0.000 0.295 135 K C -0.036 176.578 176.600 0.024 0.000 1.042 135 K CA -0.794 55.510 56.287 0.028 0.000 0.869 135 K CB 0.385 32.903 32.500 0.030 0.000 1.541 135 K HN -0.239 nan 8.250 nan 0.000 0.396 136 N N -0.252 118.459 118.700 0.018 0.000 2.405 136 N HA 0.009 4.748 4.740 -0.002 0.000 0.175 136 N C -0.496 175.021 175.510 0.011 0.000 1.051 136 N CA 0.717 53.776 53.050 0.015 0.000 0.899 136 N CB 0.495 38.989 38.487 0.012 0.000 1.000 136 N HN 0.632 nan 8.380 nan 0.000 0.451 137 S N -1.180 114.525 115.700 0.008 0.000 2.607 137 S HA 0.552 5.021 4.470 -0.002 0.000 0.273 137 S C -1.381 173.214 174.600 -0.008 0.000 1.148 137 S CA -0.984 57.216 58.200 -0.001 0.000 0.833 137 S CB 2.558 65.757 63.200 -0.002 0.000 1.130 137 S HN -0.088 nan 8.310 nan 0.000 0.470 138 Q N 1.131 120.914 119.800 -0.028 0.000 2.321 138 Q HA 0.519 4.858 4.340 -0.002 0.000 0.270 138 Q C -1.655 174.297 176.000 -0.080 0.000 1.032 138 Q CA -0.289 55.477 55.803 -0.062 0.000 0.784 138 Q CB 1.404 30.083 28.738 -0.098 0.000 1.264 138 Q HN 0.736 nan 8.270 nan 0.000 0.448 139 N N 2.125 120.783 118.700 -0.071 0.000 2.456 139 N HA 0.548 5.287 4.740 -0.002 0.000 0.288 139 N C -0.805 174.632 175.510 -0.122 0.000 1.059 139 N CA -0.069 52.943 53.050 -0.064 0.000 0.946 139 N CB 1.709 40.189 38.487 -0.012 0.000 1.150 139 N HN 0.524 nan 8.380 nan 0.000 0.479 140 V N -1.179 118.672 119.914 -0.105 0.000 3.141 140 V HA 0.552 4.671 4.120 -0.002 0.000 0.312 140 V C 0.223 176.330 176.094 0.022 0.000 1.157 140 V CA -1.006 61.243 62.300 -0.085 0.000 1.041 140 V CB 1.811 33.526 31.823 -0.181 0.000 1.071 140 V HN 0.568 nan 8.190 nan 0.000 0.441 141 E N 0.811 121.058 120.200 0.078 0.000 2.392 141 E HA 0.127 4.476 4.350 -0.002 0.000 0.256 141 E C 0.813 177.441 176.600 0.047 0.000 1.145 141 E CA 0.131 56.569 56.400 0.062 0.000 0.929 141 E CB 0.659 30.402 29.700 0.072 0.000 0.998 141 E HN 0.856 nan 8.360 nan 0.000 0.442 142 N N 1.503 120.225 118.700 0.037 0.000 2.459 142 N HA -0.132 4.607 4.740 -0.002 0.000 0.181 142 N C 1.174 176.708 175.510 0.040 0.000 1.046 142 N CA 0.852 53.921 53.050 0.032 0.000 0.904 142 N CB 0.049 38.550 38.487 0.024 0.000 0.964 142 N HN 0.448 nan 8.380 nan 0.000 0.444 143 A N 0.523 123.371 122.820 0.046 0.000 2.119 143 A HA 0.084 4.403 4.320 -0.002 0.000 0.217 143 A C 1.183 178.812 177.584 0.074 0.000 1.153 143 A CA 0.488 52.556 52.037 0.051 0.000 0.692 143 A CB 0.008 19.038 19.000 0.049 0.000 0.799 143 A HN 0.287 nan 8.150 nan 0.000 0.458 144 M N -1.037 118.617 119.600 0.090 0.000 2.753 144 M HA 0.526 5.005 4.480 -0.002 0.000 0.299 144 M C -0.892 175.461 176.300 0.088 0.000 1.219 144 M CA -0.389 54.983 55.300 0.120 0.000 0.900 144 M CB 1.570 34.258 32.600 0.146 0.000 1.628 144 M HN 0.008 nan 8.290 nan 0.000 0.502 145 I N 1.055 121.687 120.570 0.104 0.000 2.389 145 I HA 0.447 4.616 4.170 -0.002 0.000 0.288 145 I C -0.368 175.767 176.117 0.031 0.000 0.999 145 I CA -0.743 60.603 61.300 0.075 0.000 1.129 145 I CB 1.775 39.845 38.000 0.116 0.000 1.288 145 I HN 0.679 nan 8.210 nan 0.000 0.444 146 A N 8.138 130.953 122.820 -0.008 0.000 2.289 146 A HA 0.725 5.044 4.320 -0.002 0.000 0.298 146 A C -0.427 177.147 177.584 -0.015 0.000 1.208 146 A CA -0.333 51.682 52.037 -0.037 0.000 0.845 146 A CB 0.268 19.230 19.000 -0.064 0.000 1.125 146 A HN 0.680 nan 8.150 nan 0.000 0.517 147 I N 2.365 122.928 120.570 -0.011 0.000 2.389 147 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 147 I C 0.212 176.328 176.117 -0.002 0.000 0.999 147 I CA -0.295 61.003 61.300 -0.004 0.000 1.129 147 I CB 1.767 39.768 38.000 0.001 0.000 1.288 147 I HN 0.771 nan 8.210 nan 0.000 0.444 148 Q N 7.442 127.241 119.800 -0.001 0.000 2.295 148 Q HA 0.475 4.814 4.340 -0.002 0.000 0.259 148 Q C -0.798 175.210 176.000 0.013 0.000 0.976 148 Q CA -0.357 55.448 55.803 0.003 0.000 0.923 148 Q CB 1.086 29.824 28.738 0.000 0.000 1.185 148 Q HN 0.673 nan 8.270 nan 0.000 0.410 149 I N 0.986 121.569 120.570 0.022 0.000 2.797 149 I HA 0.681 4.850 4.170 -0.002 0.000 0.307 149 I C -2.460 173.675 176.117 0.030 0.000 1.033 149 I CA -3.298 58.020 61.300 0.031 0.000 1.071 149 I CB 1.651 39.679 38.000 0.047 0.000 1.255 149 I HN 0.430 nan 8.210 nan 0.000 0.445 150 P HA 0.071 nan 4.420 nan 0.000 0.263 150 P C -0.846 176.474 177.300 0.034 0.000 1.195 150 P CA -0.092 63.024 63.100 0.027 0.000 0.762 150 P CB 0.365 32.081 31.700 0.027 0.000 0.799 151 R N 3.270 123.787 120.500 0.028 0.000 2.421 151 R HA 0.227 4.566 4.340 -0.002 0.000 0.305 151 R C -1.170 175.147 176.300 0.028 0.000 1.039 151 R CA 0.141 56.259 56.100 0.031 0.000 1.003 151 R CB 0.035 30.350 30.300 0.025 0.000 0.959 151 R HN 0.247 nan 8.270 nan 0.000 0.427 152 V N 5.097 125.031 119.914 0.034 0.000 2.462 152 V HA 0.100 4.219 4.120 -0.002 0.000 0.288 152 V C -1.011 175.087 176.094 0.008 0.000 1.020 152 V CA -0.807 61.506 62.300 0.022 0.000 0.857 152 V CB 1.689 33.533 31.823 0.035 0.000 1.013 152 V HN 0.755 nan 8.190 nan 0.000 0.431 153 D N 5.103 125.497 120.400 -0.010 0.000 2.845 153 D HA 0.381 5.020 4.640 -0.002 0.000 0.235 153 D C -0.089 176.168 176.300 -0.072 0.000 1.158 153 D CA 0.437 54.423 54.000 -0.023 0.000 0.990 153 D CB 0.169 40.961 40.800 -0.014 0.000 1.094 153 D HN 0.419 nan 8.370 nan 0.000 0.486 154 I N 0.662 121.156 120.570 -0.127 0.000 2.441 154 I HA 0.276 4.445 4.170 -0.002 0.000 0.295 154 I C 0.431 176.295 176.117 -0.422 0.000 0.994 154 I CA -0.642 60.481 61.300 -0.294 0.000 1.144 154 I CB 1.675 39.454 38.000 -0.368 0.000 1.314 154 I HN -0.003 nan 8.210 nan 0.000 0.445 155 S N 2.583 118.057 115.700 -0.377 0.000 2.634 155 S HA 0.406 4.875 4.470 -0.002 0.000 0.296 155 S C 0.431 174.942 174.600 -0.149 0.000 1.104 155 S CA -0.652 57.428 58.200 -0.200 0.000 0.920 155 S CB 1.865 65.041 63.200 -0.040 0.000 1.111 155 S HN 0.492 nan 8.310 nan 0.000 0.493 156 S N 1.083 116.880 115.700 0.161 0.000 2.382 156 S HA -0.078 4.391 4.470 -0.002 0.000 0.228 156 S C 1.794 176.378 174.600 -0.028 0.000 1.027 156 S CA 1.876 60.175 58.200 0.166 0.000 0.991 156 S CB -0.809 62.523 63.200 0.219 0.000 0.823 156 S HN 0.863 nan 8.310 nan 0.000 0.469 157 T N 2.800 117.339 114.554 -0.024 0.000 2.684 157 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 157 T C 1.786 176.436 174.700 -0.083 0.000 1.036 157 T CA 1.621 63.685 62.100 -0.059 0.000 1.148 157 T CB -0.414 68.437 68.868 -0.028 0.000 0.863 157 T HN 0.437 nan 8.240 nan 0.000 0.436 158 M N 0.802 120.354 119.600 -0.080 0.000 2.082 158 M HA -0.146 4.333 4.480 -0.002 0.000 0.258 158 M C 1.813 178.055 176.300 -0.096 0.000 1.069 158 M CA 1.860 57.108 55.300 -0.086 0.000 1.102 158 M CB -0.327 32.212 32.600 -0.101 0.000 1.336 158 M HN 0.098 nan 8.290 nan 0.000 0.404 159 I N 0.716 121.217 120.570 -0.114 0.000 2.127 159 I HA -0.271 3.898 4.170 -0.002 0.000 0.241 159 I C 2.530 178.548 176.117 -0.165 0.000 1.075 159 I CA 1.692 62.926 61.300 -0.111 0.000 1.334 159 I CB -1.639 36.314 38.000 -0.079 0.000 1.040 159 I HN 0.426 nan 8.210 nan 0.000 0.405 160 R N 0.097 120.428 120.500 -0.282 0.000 2.081 160 R HA -0.212 4.127 4.340 -0.002 0.000 0.235 160 R C 2.246 178.473 176.300 -0.121 0.000 1.131 160 R CA 1.238 57.132 56.100 -0.342 0.000 0.960 160 R CB -0.368 29.665 30.300 -0.444 0.000 0.856 160 R HN 0.325 nan 8.270 nan 0.000 0.436 161 Q N 1.221 120.966 119.800 -0.092 0.000 2.061 161 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 161 Q C 1.937 177.916 176.000 -0.035 0.000 0.984 161 Q CA 1.758 57.533 55.803 -0.046 0.000 0.846 161 Q CB -0.060 28.652 28.738 -0.043 0.000 0.902 161 Q HN 0.186 nan 8.270 nan 0.000 0.421 162 R N -0.908 119.565 120.500 -0.044 0.000 2.094 162 R HA -0.137 4.202 4.340 -0.002 0.000 0.239 162 R C 2.329 178.612 176.300 -0.030 0.000 1.137 162 R CA 1.715 57.795 56.100 -0.033 0.000 0.943 162 R CB -0.751 29.529 30.300 -0.034 0.000 0.850 162 R HN 0.175 nan 8.270 nan 0.000 0.433 163 V N 1.150 121.053 119.914 -0.019 0.000 2.332 163 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 163 V C 2.560 178.625 176.094 -0.047 0.000 1.055 163 V CA 2.220 64.519 62.300 -0.001 0.000 1.038 163 V CB -0.597 31.277 31.823 0.085 0.000 0.651 163 V HN 0.533 nan 8.190 nan 0.000 0.450 164 S N 1.368 117.039 115.700 -0.048 0.000 2.383 164 S HA -0.234 4.235 4.470 -0.002 0.000 0.227 164 S C 1.732 176.194 174.600 -0.230 0.000 1.026 164 S CA 1.497 59.616 58.200 -0.135 0.000 0.981 164 S CB -0.513 62.699 63.200 0.020 0.000 0.818 164 S HN 0.883 nan 8.310 nan 0.000 0.472 165 E N 0.926 121.073 120.200 -0.087 0.000 2.476 165 E HA 0.297 4.646 4.350 -0.002 0.000 0.191 165 E C 1.233 177.797 176.600 -0.060 0.000 1.064 165 E CA 0.308 56.677 56.400 -0.051 0.000 0.866 165 E CB -0.687 29.014 29.700 0.001 0.000 0.952 165 E HN 0.670 nan 8.360 nan 0.000 0.492 166 G N 1.739 110.488 108.800 -0.085 0.000 2.155 166 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 166 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 166 G C 0.031 174.909 174.900 -0.035 0.000 0.983 166 G CA 0.530 45.594 45.100 -0.061 0.000 0.676 166 G HN 0.287 nan 8.290 nan 0.000 0.528 167 K N 0.639 121.021 120.400 -0.030 0.000 2.270 167 K HA 0.432 4.751 4.320 -0.002 0.000 0.276 167 K C 0.942 177.532 176.600 -0.017 0.000 1.023 167 K CA 0.027 56.302 56.287 -0.021 0.000 0.955 167 K CB 0.963 33.451 32.500 -0.020 0.000 0.975 167 K HN 0.158 nan 8.250 nan 0.000 0.471 168 S N 1.753 117.445 115.700 -0.014 0.000 2.568 168 S HA 0.049 4.518 4.470 -0.002 0.000 0.282 168 S C 0.898 175.493 174.600 -0.009 0.000 1.338 168 S CA -0.386 57.809 58.200 -0.009 0.000 1.045 168 S CB 0.135 63.331 63.200 -0.008 0.000 0.873 168 S HN 0.569 nan 8.310 nan 0.000 0.516 169 I N 1.353 121.923 120.570 -0.001 0.000 3.947 169 I HA 0.359 4.528 4.170 -0.002 0.000 0.327 169 I C 0.486 176.607 176.117 0.007 0.000 1.519 169 I CA -0.587 60.714 61.300 0.001 0.000 1.122 169 I CB -0.115 37.893 38.000 0.013 0.000 1.146 169 I HN 0.524 nan 8.210 nan 0.000 0.442 170 Q N 2.040 121.843 119.800 0.005 0.000 2.310 170 Q HA 0.052 4.391 4.340 -0.002 0.000 0.315 170 Q C 1.146 177.149 176.000 0.005 0.000 1.081 170 Q CA 1.636 57.443 55.803 0.006 0.000 0.981 170 Q CB 0.771 29.510 28.738 0.002 0.000 1.184 170 Q HN 0.433 nan 8.270 nan 0.000 0.389 171 V N 1.663 121.582 119.914 0.009 0.000 0.395 171 V HA -0.470 3.649 4.120 -0.002 0.000 0.091 171 V C 1.457 177.559 176.094 0.014 0.000 2.724 171 V CA 2.060 64.366 62.300 0.010 0.000 3.804 171 V CB -1.760 30.065 31.823 0.004 0.000 1.063 171 V HN 0.869 nan 8.190 nan 0.000 1.117 172 L N 0.458 121.684 121.223 0.006 0.000 2.131 172 L HA 0.031 4.370 4.340 -0.002 0.000 0.210 172 L C 1.088 177.981 176.870 0.038 0.000 1.092 172 L CA 1.892 56.730 54.840 -0.003 0.000 0.759 172 L CB -0.369 41.671 42.059 -0.031 0.000 0.903 172 L HN 0.699 nan 8.230 nan 0.000 0.435 173 V N -4.895 115.051 119.914 0.052 0.000 2.960 173 V HA 0.602 4.721 4.120 -0.002 0.000 0.315 173 V C -2.609 173.512 176.094 0.046 0.000 1.087 173 V CA -2.492 59.854 62.300 0.077 0.000 0.982 173 V CB 1.327 33.206 31.823 0.094 0.000 1.039 173 V HN -0.205 nan 8.190 nan 0.000 0.437 174 P HA 0.239 nan 4.420 nan 0.000 0.272 174 P C 0.397 177.704 177.300 0.013 0.000 1.240 174 P CA -0.282 62.824 63.100 0.011 0.000 0.791 174 P CB 0.722 32.413 31.700 -0.014 0.000 0.978 175 K N 1.107 121.510 120.400 0.006 0.000 2.103 175 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 175 K C 1.969 178.578 176.600 0.016 0.000 1.048 175 K CA 2.152 58.445 56.287 0.010 0.000 0.930 175 K CB -0.416 32.086 32.500 0.004 0.000 0.716 175 K HN 0.535 nan 8.250 nan 0.000 0.444 176 S N -0.267 115.435 115.700 0.003 0.000 2.356 176 S HA -0.126 4.343 4.470 -0.002 0.000 0.223 176 S C 2.024 176.645 174.600 0.036 0.000 1.032 176 S CA 1.424 59.627 58.200 0.005 0.000 1.005 176 S CB -0.649 62.531 63.200 -0.033 0.000 0.867 176 S HN 0.105 nan 8.310 nan 0.000 0.449 177 V N 2.397 122.325 119.914 0.024 0.000 2.358 177 V HA -0.135 3.984 4.120 -0.002 0.000 0.246 177 V C 2.840 179.001 176.094 0.113 0.000 1.047 177 V CA 2.069 64.407 62.300 0.065 0.000 1.035 177 V CB -0.909 30.936 31.823 0.037 0.000 0.658 177 V HN 0.595 nan 8.190 nan 0.000 0.452 178 E N 0.562 120.807 120.200 0.075 0.000 2.038 178 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 178 E C 2.058 178.691 176.600 0.055 0.000 1.000 178 E CA 1.728 58.166 56.400 0.063 0.000 0.803 178 E CB -0.097 29.627 29.700 0.039 0.000 0.750 178 E HN 0.582 nan 8.360 nan 0.000 0.448 179 N N -0.303 118.430 118.700 0.055 0.000 2.244 179 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 179 N C 1.585 177.130 175.510 0.059 0.000 1.016 179 N CA 0.878 53.954 53.050 0.043 0.000 0.866 179 N CB -0.479 38.032 38.487 0.039 0.000 0.980 179 N HN 0.314 nan 8.380 nan 0.000 0.430 180 Y N 1.625 121.910 120.300 -0.025 0.000 2.163 180 Y HA -0.035 4.514 4.550 -0.002 0.000 0.288 180 Y C 2.217 178.077 175.900 -0.067 0.000 1.136 180 Y CA 1.214 59.292 58.100 -0.037 0.000 1.147 180 Y CB -0.339 38.104 38.460 -0.029 0.000 0.987 180 Y HN -0.067 nan 8.280 nan 0.000 0.509 181 I N 0.294 120.875 120.570 0.018 0.000 2.127 181 I HA -0.372 3.796 4.170 -0.002 0.000 0.241 181 I C 2.653 178.678 176.117 -0.155 0.000 1.075 181 I CA 1.851 63.098 61.300 -0.087 0.000 1.334 181 I CB -0.473 37.573 38.000 0.077 0.000 1.040 181 I HN 0.190 nan 8.210 nan 0.000 0.405 182 K N 1.019 121.369 120.400 -0.085 0.000 1.985 182 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 182 K C 2.144 178.667 176.600 -0.129 0.000 1.047 182 K CA 1.791 58.027 56.287 -0.085 0.000 0.932 182 K CB -0.556 31.918 32.500 -0.044 0.000 0.716 182 K HN 0.395 nan 8.250 nan 0.000 0.439 183 G N 1.163 109.880 108.800 -0.140 0.000 2.469 183 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 183 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 183 G C 1.163 175.924 174.900 -0.231 0.000 1.136 183 G CA 0.807 45.811 45.100 -0.160 0.000 0.759 183 G HN 0.394 nan 8.290 nan 0.000 0.562 184 E N 0.009 119.985 120.200 -0.374 0.000 2.474 184 E HA 0.166 4.515 4.350 -0.002 0.000 0.195 184 E C 1.763 178.166 176.600 -0.328 0.000 1.039 184 E CA 0.488 56.640 56.400 -0.412 0.000 0.881 184 E CB 0.138 29.396 29.700 -0.735 0.000 0.970 184 E HN 0.413 nan 8.360 nan 0.000 0.486 185 G N 2.138 110.781 108.800 -0.260 0.000 2.198 185 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 185 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 185 G C 0.328 175.070 174.900 -0.263 0.000 1.025 185 G CA 0.255 45.233 45.100 -0.204 0.000 0.769 185 G HN 0.217 nan 8.290 nan 0.000 0.507 186 L N -1.101 119.882 121.223 -0.400 0.000 2.456 186 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 186 L C 1.643 178.242 176.870 -0.450 0.000 1.189 186 L CA -0.122 54.335 54.840 -0.639 0.000 0.846 186 L CB 0.068 41.556 42.059 -0.952 0.000 1.111 186 L HN 0.398 nan 8.230 nan 0.000 0.475 187 Y N -0.576 119.683 120.300 -0.068 0.000 4.916 187 Y HA -0.273 4.276 4.550 -0.002 0.000 0.247 187 Y C 0.692 176.566 175.900 -0.043 0.000 0.962 187 Y CA 0.354 58.432 58.100 -0.037 0.000 1.933 187 Y CB -2.226 36.216 38.460 -0.030 0.000 1.451 187 Y HN 0.583 nan 8.280 nan 0.000 0.539 188 E N 1.111 121.321 120.200 0.017 0.000 2.366 188 E HA 0.299 4.648 4.350 -0.002 0.000 0.266 188 E C 0.582 177.206 176.600 0.040 0.000 1.051 188 E CA 0.010 56.391 56.400 -0.031 0.000 0.884 188 E CB 0.498 30.160 29.700 -0.064 0.000 1.006 188 E HN 0.423 nan 8.360 nan 0.000 0.417 189 H N 0.000 119.083 119.070 0.021 0.000 2.539 189 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 189 H CA 0.000 56.059 56.048 0.019 0.000 1.023 189 H CB 0.000 29.774 29.762 0.020 0.000 1.292 189 H HN 0.000 nan 8.280 nan 0.000 0.496