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 1zlz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYFLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.075 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 Y N 2.548 122.853 120.300 0.009 0.000 2.314 2 Y HA 0.610 5.160 4.550 -0.000 0.000 0.334 2 Y C 1.411 177.274 175.900 -0.061 0.000 1.266 2 Y CA -0.434 57.660 58.100 -0.010 0.000 1.391 2 Y CB 1.024 39.404 38.460 -0.133 0.000 1.306 2 Y HN 0.752 nan 8.280 nan 0.000 0.558 3 T N -0.452 114.179 114.554 0.128 0.000 2.909 3 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 3 T C -1.022 173.674 174.700 -0.008 0.000 1.073 3 T CA -1.046 61.073 62.100 0.032 0.000 0.999 3 T CB 1.518 70.419 68.868 0.056 0.000 1.098 3 T HN 0.447 nan 8.240 nan 0.000 0.477 4 L N 4.273 125.441 121.223 -0.093 0.000 2.500 4 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 4 L C -2.044 174.854 176.870 0.047 0.000 1.149 4 L CA -1.143 53.607 54.840 -0.151 0.000 0.897 4 L CB -0.142 41.755 42.059 -0.270 0.000 1.178 4 L HN 0.507 nan 8.230 nan 0.000 0.473 5 P HA 0.155 nan 4.420 nan 0.000 0.276 5 P C -0.785 176.672 177.300 0.262 0.000 1.230 5 P CA -0.401 62.842 63.100 0.238 0.000 0.776 5 P CB 0.822 32.712 31.700 0.316 0.000 0.888 6 S N 3.474 119.244 115.700 0.116 0.000 2.572 6 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 6 S C 0.609 175.092 174.600 -0.194 0.000 1.341 6 S CA -0.731 57.473 58.200 0.006 0.000 1.043 6 S CB 0.039 63.217 63.200 -0.037 0.000 0.887 6 S HN 0.319 nan 8.310 nan 0.000 0.516 7 L N 2.199 123.114 121.223 -0.514 0.000 2.452 7 L HA 0.264 4.604 4.340 -0.000 0.000 0.267 7 L C -1.113 175.389 176.870 -0.614 0.000 1.188 7 L CA -1.756 52.643 54.840 -0.736 0.000 0.821 7 L CB 0.044 41.464 42.059 -1.066 0.000 1.102 7 L HN 0.583 nan 8.230 nan 0.000 0.470 8 P HA 0.014 nan 4.420 nan 0.000 0.249 8 P C -1.147 175.946 177.300 -0.346 0.000 1.241 8 P CA 0.744 63.586 63.100 -0.430 0.000 0.781 8 P CB -0.043 31.509 31.700 -0.248 0.000 1.088 9 Y N -3.461 116.757 120.300 -0.138 0.000 2.725 9 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 9 Y C -0.408 175.359 175.900 -0.223 0.000 1.242 9 Y CA -2.563 55.458 58.100 -0.132 0.000 1.059 9 Y CB -0.018 38.393 38.460 -0.082 0.000 1.306 9 Y HN -0.120 nan 8.280 nan 0.000 0.454 10 A N 0.059 122.921 122.820 0.070 0.000 2.296 10 A HA 0.373 4.693 4.320 -0.000 0.000 0.264 10 A C -0.145 177.439 177.584 -0.000 0.000 1.097 10 A CA -0.315 51.671 52.037 -0.084 0.000 0.811 10 A CB -0.249 18.741 19.000 -0.016 0.000 1.072 10 A HN 0.822 nan 8.150 nan 0.000 0.495 11 Y N 0.051 120.400 120.300 0.082 0.000 2.421 11 Y HA -0.122 4.429 4.550 0.001 0.000 0.292 11 Y C 1.631 177.588 175.900 0.095 0.000 1.136 11 Y CA 1.746 59.900 58.100 0.090 0.000 1.255 11 Y CB -0.175 38.320 38.460 0.058 0.000 0.991 11 Y HN 0.744 nan 8.280 nan 0.000 0.552 12 D N -1.353 119.165 120.400 0.197 0.000 2.340 12 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 12 D C 1.637 177.974 176.300 0.061 0.000 1.081 12 D CA 0.562 54.637 54.000 0.126 0.000 0.842 12 D CB -0.457 40.401 40.800 0.096 0.000 0.934 12 D HN 0.144 nan 8.370 nan 0.000 0.511 13 A N 0.312 123.150 122.820 0.030 0.000 2.216 13 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 13 A C 1.816 179.321 177.584 -0.130 0.000 1.160 13 A CA 0.477 52.481 52.037 -0.055 0.000 0.725 13 A CB -0.490 18.466 19.000 -0.073 0.000 0.784 13 A HN 0.365 nan 8.150 nan 0.000 0.472 14 L N -0.455 120.714 121.223 -0.091 0.000 2.693 14 L HA 0.154 4.494 4.340 -0.000 0.000 0.235 14 L C 0.031 176.934 176.870 0.055 0.000 1.127 14 L CA -0.393 54.409 54.840 -0.064 0.000 0.914 14 L CB -0.079 41.927 42.059 -0.088 0.000 1.193 14 L HN 0.214 nan 8.230 nan 0.000 0.502 15 E N 2.494 122.711 120.200 0.028 0.000 2.418 15 E HA 0.013 4.363 4.350 -0.000 0.000 0.261 15 E C -1.648 174.831 176.600 -0.201 0.000 1.070 15 E CA -1.076 55.302 56.400 -0.036 0.000 0.931 15 E CB 0.559 30.251 29.700 -0.013 0.000 0.954 15 E HN -0.001 nan 8.360 nan 0.000 0.439 16 P HA 0.036 nan 4.420 nan 0.000 0.253 16 P C 0.334 177.466 177.300 -0.280 0.000 1.459 16 P CA 0.469 63.379 63.100 -0.318 0.000 0.908 16 P CB 0.210 31.733 31.700 -0.296 0.000 1.470 17 H N -0.534 118.612 119.070 0.127 0.000 2.300 17 H HA 0.170 4.726 4.556 -0.000 0.000 0.312 17 H C 0.352 176.009 175.328 0.547 0.000 1.057 17 H CA 0.623 56.803 56.048 0.220 0.000 1.380 17 H CB -0.339 29.420 29.762 -0.004 0.000 1.424 17 H HN 0.094 nan 8.280 nan 0.000 0.534 18 F N 3.346 123.488 119.950 0.321 0.000 2.427 18 F HA 0.166 4.693 4.527 0.001 0.000 0.346 18 F C 0.445 176.386 175.800 0.236 0.000 1.120 18 F CA -2.141 56.070 58.000 0.352 0.000 1.033 18 F CB 0.905 40.110 39.000 0.342 0.000 1.126 18 F HN 0.121 nan 8.300 nan 0.000 0.462 19 D N 3.586 124.205 120.400 0.366 0.000 2.350 19 D HA 0.051 4.691 4.640 -0.000 0.000 0.249 19 D C 0.735 177.158 176.300 0.205 0.000 1.119 19 D CA -0.329 53.793 54.000 0.204 0.000 0.886 19 D CB 1.517 42.381 40.800 0.106 0.000 1.195 19 D HN 0.652 nan 8.370 nan 0.000 0.437 20 K N 1.883 122.378 120.400 0.158 0.000 2.211 20 K HA -0.256 4.064 4.320 -0.000 0.000 0.203 20 K C 1.657 178.320 176.600 0.105 0.000 1.050 20 K CA 0.958 57.344 56.287 0.166 0.000 0.945 20 K CB -0.174 32.414 32.500 0.146 0.000 0.732 20 K HN 0.379 nan 8.250 nan 0.000 0.451 21 Q N 1.771 121.613 119.800 0.071 0.000 2.083 21 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 21 Q C 1.805 177.830 176.000 0.042 0.000 0.969 21 Q CA 2.233 58.051 55.803 0.026 0.000 0.838 21 Q CB -0.417 28.335 28.738 0.024 0.000 0.900 21 Q HN 0.334 nan 8.270 nan 0.000 0.436 22 T N 1.009 115.623 114.554 0.099 0.000 2.746 22 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 22 T C 1.647 176.485 174.700 0.230 0.000 1.039 22 T CA 1.574 63.758 62.100 0.141 0.000 1.142 22 T CB -0.156 68.803 68.868 0.153 0.000 0.866 22 T HN 0.258 nan 8.240 nan 0.000 0.444 23 M N 1.030 120.788 119.600 0.265 0.000 2.108 23 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 23 M C 2.312 178.699 176.300 0.145 0.000 1.066 23 M CA 1.552 57.052 55.300 0.333 0.000 1.107 23 M CB -1.063 31.770 32.600 0.387 0.000 1.356 23 M HN 0.388 nan 8.290 nan 0.000 0.406 24 E N 0.413 120.503 120.200 -0.183 0.000 2.072 24 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 24 E C 2.051 178.557 176.600 -0.158 0.000 0.982 24 E CA 0.839 56.861 56.400 -0.631 0.000 0.803 24 E CB 0.038 29.188 29.700 -0.918 0.000 0.755 24 E HN 0.457 nan 8.360 nan 0.000 0.453 25 I N 0.181 120.743 120.570 -0.013 0.000 2.252 25 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 25 I C 2.501 178.764 176.117 0.243 0.000 1.102 25 I CA 1.356 62.705 61.300 0.081 0.000 1.385 25 I CB -0.391 37.664 38.000 0.091 0.000 1.064 25 I HN 0.290 nan 8.210 nan 0.000 0.414 26 H N -0.398 118.767 119.070 0.158 0.000 2.352 26 H HA -0.263 4.294 4.556 0.001 0.000 0.299 26 H C 2.431 177.996 175.328 0.396 0.000 1.097 26 H CA 1.882 58.066 56.048 0.227 0.000 1.311 26 H CB 0.095 30.105 29.762 0.413 0.000 1.377 26 H HN 0.398 nan 8.280 nan 0.000 0.504 27 H N -0.515 118.726 119.070 0.285 0.000 2.317 27 H HA -0.085 4.470 4.556 -0.000 0.000 0.304 27 H C 2.222 177.643 175.328 0.155 0.000 1.067 27 H CA 1.795 57.942 56.048 0.164 0.000 1.352 27 H CB 0.106 29.786 29.762 -0.136 0.000 1.398 27 H HN 0.505 nan 8.280 nan 0.000 0.510 28 T N -1.494 113.078 114.554 0.030 0.000 3.067 28 T HA 0.046 4.396 4.350 -0.000 0.000 0.261 28 T C 1.541 176.198 174.700 -0.072 0.000 1.110 28 T CA 0.326 62.375 62.100 -0.085 0.000 1.113 28 T CB 0.289 69.142 68.868 -0.025 0.000 0.917 28 T HN 0.183 nan 8.240 nan 0.000 0.499 29 K N 0.319 120.712 120.400 -0.012 0.000 2.313 29 K HA 0.223 4.543 4.320 -0.000 0.000 0.215 29 K C 2.134 178.634 176.600 -0.166 0.000 1.109 29 K CA 0.663 56.891 56.287 -0.099 0.000 0.895 29 K CB -0.588 31.836 32.500 -0.126 0.000 1.234 29 K HN 0.351 nan 8.250 nan 0.000 0.463 30 H N 0.659 119.639 119.070 -0.150 0.000 2.321 30 H HA -0.063 4.493 4.556 -0.001 0.000 0.300 30 H C 2.160 177.297 175.328 -0.318 0.000 1.087 30 H CA 2.068 57.926 56.048 -0.316 0.000 1.319 30 H CB -0.331 29.192 29.762 -0.398 0.000 1.379 30 H HN 0.395 nan 8.280 nan 0.000 0.501 31 H N -0.232 118.809 119.070 -0.048 0.000 2.395 31 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 31 H C 2.203 177.516 175.328 -0.025 0.000 1.070 31 H CA 0.841 56.894 56.048 0.008 0.000 1.356 31 H CB 0.400 30.321 29.762 0.264 0.000 1.401 31 H HN 0.252 nan 8.280 nan 0.000 0.524 32 Q N 0.391 120.133 119.800 -0.096 0.000 2.112 32 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 32 Q C 2.167 178.083 176.000 -0.141 0.000 0.987 32 Q CA 2.532 58.229 55.803 -0.177 0.000 0.858 32 Q CB -0.375 28.263 28.738 -0.166 0.000 0.905 32 Q HN 0.365 nan 8.270 nan 0.000 0.420 33 T N -0.223 114.217 114.554 -0.190 0.000 2.746 33 T HA -0.135 4.214 4.350 -0.000 0.000 0.267 33 T C 1.139 175.776 174.700 -0.104 0.000 1.039 33 T CA 1.412 63.391 62.100 -0.202 0.000 1.142 33 T CB -0.419 68.252 68.868 -0.329 0.000 0.866 33 T HN 0.323 nan 8.240 nan 0.000 0.444 34 Y N 1.150 121.466 120.300 0.027 0.000 2.181 34 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 34 Y C 2.597 178.532 175.900 0.059 0.000 1.146 34 Y CA -0.271 57.880 58.100 0.085 0.000 1.164 34 Y CB -1.285 37.281 38.460 0.176 0.000 0.982 34 Y HN 0.005 nan 8.280 nan 0.000 0.515 35 V N 0.680 120.655 119.914 0.102 0.000 2.287 35 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 35 V C 1.993 178.095 176.094 0.012 0.000 1.053 35 V CA 2.217 64.473 62.300 -0.073 0.000 1.027 35 V CB -0.604 31.064 31.823 -0.260 0.000 0.646 35 V HN 0.435 nan 8.190 nan 0.000 0.447 36 N N 0.491 119.185 118.700 -0.011 0.000 2.171 36 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 36 N C 1.651 177.170 175.510 0.015 0.000 1.021 36 N CA 1.263 54.304 53.050 -0.015 0.000 0.854 36 N CB -0.584 37.879 38.487 -0.039 0.000 0.994 36 N HN 0.448 nan 8.380 nan 0.000 0.426 37 N N 0.909 119.639 118.700 0.050 0.000 2.270 37 N HA 0.022 4.761 4.740 -0.000 0.000 0.181 37 N C 1.575 177.137 175.510 0.086 0.000 1.016 37 N CA 0.857 53.948 53.050 0.068 0.000 0.870 37 N CB -0.293 38.253 38.487 0.099 0.000 0.979 37 N HN 0.214 nan 8.380 nan 0.000 0.431 38 A N 1.503 124.404 122.820 0.136 0.000 1.877 38 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 38 A C 2.061 179.648 177.584 0.006 0.000 1.186 38 A CA 1.296 53.418 52.037 0.143 0.000 0.620 38 A CB -0.502 18.706 19.000 0.348 0.000 0.822 38 A HN 0.193 nan 8.150 nan 0.000 0.443 39 N N 0.497 119.176 118.700 -0.035 0.000 2.104 39 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 39 N C 1.879 177.347 175.510 -0.069 0.000 1.024 39 N CA 1.593 54.569 53.050 -0.123 0.000 0.853 39 N CB -0.593 37.839 38.487 -0.091 0.000 1.008 39 N HN 0.472 nan 8.380 nan 0.000 0.424 40 A N 0.795 123.599 122.820 -0.027 0.000 1.908 40 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 40 A C 2.297 179.874 177.584 -0.011 0.000 1.181 40 A CA 2.054 54.082 52.037 -0.016 0.000 0.627 40 A CB -0.825 18.174 19.000 -0.002 0.000 0.818 40 A HN 0.329 nan 8.150 nan 0.000 0.445 41 A N -0.996 121.822 122.820 -0.003 0.000 2.066 41 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 41 A C 1.942 179.520 177.584 -0.010 0.000 1.157 41 A CA 1.135 53.173 52.037 0.001 0.000 0.670 41 A CB -0.373 18.636 19.000 0.016 0.000 0.804 41 A HN 0.451 nan 8.150 nan 0.000 0.453 42 L N -0.999 120.203 121.223 -0.034 0.000 2.567 42 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 42 L C 2.230 179.087 176.870 -0.021 0.000 1.119 42 L CA 0.519 55.339 54.840 -0.034 0.000 0.871 42 L CB -0.078 41.911 42.059 -0.117 0.000 1.036 42 L HN 0.542 nan 8.230 nan 0.000 0.459 43 E N 0.599 120.784 120.200 -0.026 0.000 2.110 43 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 43 E C 2.055 178.656 176.600 0.001 0.000 0.988 43 E CA 1.511 57.900 56.400 -0.019 0.000 0.804 43 E CB 0.136 29.824 29.700 -0.019 0.000 0.745 43 E HN 0.424 nan 8.360 nan 0.000 0.458 44 S N -0.235 115.473 115.700 0.012 0.000 2.607 44 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 44 S C 0.828 175.457 174.600 0.049 0.000 0.969 44 S CA -0.021 58.193 58.200 0.024 0.000 0.927 44 S CB -0.068 63.145 63.200 0.022 0.000 0.772 44 S HN 0.221 nan 8.310 nan 0.000 0.533 45 L N 1.194 122.458 121.223 0.069 0.000 2.637 45 L HA 0.398 4.737 4.340 -0.000 0.000 0.241 45 L C -2.180 174.753 176.870 0.105 0.000 1.398 45 L CA -1.861 53.063 54.840 0.141 0.000 0.895 45 L CB 1.487 43.696 42.059 0.251 0.000 1.183 45 L HN 0.020 nan 8.230 nan 0.000 0.497 46 P HA -0.221 nan 4.420 nan 0.000 0.217 46 P C 1.343 178.618 177.300 -0.042 0.000 1.148 46 P CA 1.120 64.220 63.100 -0.000 0.000 0.828 46 P CB 0.191 31.884 31.700 -0.011 0.000 0.783 47 E N -1.224 118.912 120.200 -0.106 0.000 2.418 47 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 47 E C 0.941 177.243 176.600 -0.497 0.000 1.026 47 E CA 1.108 57.322 56.400 -0.311 0.000 0.862 47 E CB -0.747 28.681 29.700 -0.452 0.000 0.799 47 E HN 0.289 nan 8.360 nan 0.000 0.518 48 F N 0.434 120.387 119.950 0.006 0.000 2.711 48 F HA 0.426 4.953 4.527 0.000 0.000 0.296 48 F C 2.440 178.241 175.800 0.001 0.000 1.096 48 F CA 0.220 58.229 58.000 0.016 0.000 1.280 48 F CB -0.153 38.858 39.000 0.018 0.000 1.060 48 F HN 0.046 nan 8.300 nan 0.000 0.608 49 A N 0.240 123.129 122.820 0.114 0.000 1.978 49 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 49 A C 1.741 179.310 177.584 -0.025 0.000 1.170 49 A CA 1.948 53.979 52.037 -0.009 0.000 0.636 49 A CB -0.535 18.445 19.000 -0.032 0.000 0.810 49 A HN 0.339 nan 8.150 nan 0.000 0.448 50 N N -0.519 118.202 118.700 0.035 0.000 2.203 50 N HA 0.232 4.972 4.740 -0.000 0.000 0.207 50 N C -0.260 175.319 175.510 0.114 0.000 1.130 50 N CA 0.005 53.092 53.050 0.061 0.000 0.861 50 N CB 0.267 38.774 38.487 0.033 0.000 1.005 50 N HN 0.417 nan 8.380 nan 0.000 0.507 51 L N 1.603 122.914 121.223 0.147 0.000 2.436 51 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 51 L C -1.977 175.037 176.870 0.241 0.000 1.168 51 L CA -1.644 53.295 54.840 0.165 0.000 0.815 51 L CB -0.229 41.930 42.059 0.166 0.000 1.109 51 L HN -0.260 nan 8.230 nan 0.000 0.462 52 P HA -0.079 nan 4.420 nan 0.000 0.264 52 P C 0.722 178.107 177.300 0.141 0.000 1.183 52 P CA 0.067 63.257 63.100 0.150 0.000 0.763 52 P CB 0.780 32.533 31.700 0.088 0.000 0.807 53 V N 3.250 123.184 119.914 0.035 0.000 2.469 53 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 53 V C 1.505 177.585 176.094 -0.025 0.000 1.064 53 V CA 2.120 64.389 62.300 -0.052 0.000 1.066 53 V CB -0.755 30.803 31.823 -0.441 0.000 0.667 53 V HN 0.518 nan 8.190 nan 0.000 0.461 54 E N -0.452 119.722 120.200 -0.043 0.000 2.347 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 54 E C 2.173 178.782 176.600 0.016 0.000 1.008 54 E CA 0.750 57.130 56.400 -0.034 0.000 0.852 54 E CB -0.108 29.573 29.700 -0.031 0.000 0.783 54 E HN 0.567 nan 8.360 nan 0.000 0.505 55 E N 0.261 120.492 120.200 0.052 0.000 2.051 55 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 55 E C 2.012 178.670 176.600 0.098 0.000 0.979 55 E CA 0.332 56.776 56.400 0.074 0.000 0.803 55 E CB -0.393 29.359 29.700 0.088 0.000 0.761 55 E HN 0.174 nan 8.360 nan 0.000 0.451 56 L N 2.018 123.325 121.223 0.139 0.000 2.051 56 L HA -0.180 4.160 4.340 -0.000 0.000 0.214 56 L C 2.249 179.169 176.870 0.083 0.000 1.076 56 L CA 1.629 56.567 54.840 0.164 0.000 0.758 56 L CB -0.726 41.471 42.059 0.230 0.000 0.890 56 L HN 0.225 nan 8.230 nan 0.000 0.433 57 I N -3.456 117.139 120.570 0.043 0.000 3.334 57 I HA -0.049 4.121 4.170 -0.000 0.000 0.282 57 I C 1.739 177.851 176.117 -0.009 0.000 1.313 57 I CA 1.111 62.410 61.300 -0.002 0.000 1.396 57 I CB -1.081 36.893 38.000 -0.043 0.000 1.054 57 I HN 0.387 nan 8.210 nan 0.000 0.495 58 T N -0.930 113.633 114.554 0.015 0.000 3.107 58 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 58 T C 1.106 175.825 174.700 0.032 0.000 1.096 58 T CA 0.193 62.303 62.100 0.015 0.000 1.012 58 T CB -0.218 68.665 68.868 0.024 0.000 0.977 58 T HN 0.714 nan 8.240 nan 0.000 0.527 59 K N 0.832 121.260 120.400 0.048 0.000 2.826 59 K HA 0.409 4.729 4.320 -0.000 0.000 0.206 59 K C 1.034 177.640 176.600 0.011 0.000 1.116 59 K CA -0.357 55.972 56.287 0.070 0.000 1.045 59 K CB -0.107 32.492 32.500 0.164 0.000 0.758 59 K HN 0.187 nan 8.250 nan 0.000 0.465 60 L N 0.815 122.023 121.223 -0.025 0.000 2.191 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 60 L C 1.213 178.044 176.870 -0.065 0.000 1.103 60 L CA 1.110 55.906 54.840 -0.073 0.000 0.769 60 L CB -0.321 41.709 42.059 -0.049 0.000 0.908 60 L HN 0.340 nan 8.230 nan 0.000 0.438 61 D N -0.445 119.943 120.400 -0.021 0.000 2.371 61 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 61 D C 2.038 178.343 176.300 0.009 0.000 0.986 61 D CA 0.614 54.610 54.000 -0.007 0.000 0.899 61 D CB 0.154 40.959 40.800 0.008 0.000 0.902 61 D HN 0.401 nan 8.370 nan 0.000 0.530 62 Q N -0.057 119.756 119.800 0.021 0.000 2.424 62 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 62 Q C 0.965 177.008 176.000 0.072 0.000 0.933 62 Q CA 0.045 55.911 55.803 0.104 0.000 0.929 62 Q CB 0.871 29.760 28.738 0.251 0.000 1.037 62 Q HN 0.343 nan 8.270 nan 0.000 0.511 63 L N 1.933 123.072 121.223 -0.141 0.000 2.466 63 L HA 0.171 4.511 4.340 -0.000 0.000 0.257 63 L C -1.952 174.874 176.870 -0.075 0.000 1.189 63 L CA -1.846 52.840 54.840 -0.256 0.000 0.813 63 L CB -0.207 41.635 42.059 -0.362 0.000 1.118 63 L HN -0.091 nan 8.230 nan 0.000 0.471 64 P HA -0.020 nan 4.420 nan 0.000 0.266 64 P C -0.014 177.273 177.300 -0.023 0.000 1.195 64 P CA 0.014 63.110 63.100 -0.006 0.000 0.768 64 P CB 0.736 32.442 31.700 0.009 0.000 0.838 65 A N 3.714 126.531 122.820 -0.006 0.000 1.917 65 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 65 A C 1.738 179.317 177.584 -0.008 0.000 1.182 65 A CA 2.088 54.121 52.037 -0.007 0.000 0.633 65 A CB -1.259 17.743 19.000 0.002 0.000 0.819 65 A HN 0.695 nan 8.150 nan 0.000 0.448 66 D N -1.217 119.180 120.400 -0.004 0.000 2.378 66 D HA -0.114 4.526 4.640 -0.000 0.000 0.222 66 D C 1.076 177.372 176.300 -0.007 0.000 0.980 66 D CA 0.863 54.863 54.000 -0.001 0.000 0.907 66 D CB -0.103 40.700 40.800 0.004 0.000 0.899 66 D HN 0.338 nan 8.370 nan 0.000 0.527 67 K N 0.294 120.680 120.400 -0.023 0.000 2.380 67 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 67 K C 1.831 178.403 176.600 -0.046 0.000 1.070 67 K CA -0.143 56.123 56.287 -0.036 0.000 1.040 67 K CB 0.674 33.136 32.500 -0.064 0.000 0.903 67 K HN 0.166 nan 8.250 nan 0.000 0.549 68 K N 0.576 120.950 120.400 -0.043 0.000 2.097 68 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 68 K C 1.826 178.416 176.600 -0.016 0.000 1.050 68 K CA 1.381 57.641 56.287 -0.045 0.000 0.938 68 K CB -0.005 32.474 32.500 -0.035 0.000 0.718 68 K HN -0.031 nan 8.250 nan 0.000 0.442 69 T N 1.134 115.690 114.554 0.002 0.000 2.770 69 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 69 T C 1.927 176.649 174.700 0.038 0.000 1.039 69 T CA 0.955 63.069 62.100 0.023 0.000 1.142 69 T CB -0.154 68.732 68.868 0.029 0.000 0.868 69 T HN 0.029 nan 8.240 nan 0.000 0.435 70 V N 1.008 120.943 119.914 0.035 0.000 2.515 70 V HA -0.014 4.105 4.120 -0.000 0.000 0.250 70 V C 2.060 178.190 176.094 0.059 0.000 1.058 70 V CA 1.526 63.859 62.300 0.055 0.000 1.064 70 V CB -0.383 31.467 31.823 0.046 0.000 0.675 70 V HN 0.458 nan 8.190 nan 0.000 0.461 71 L N -0.366 120.875 121.223 0.031 0.000 2.249 71 L HA 0.050 4.389 4.340 -0.000 0.000 0.207 71 L C 2.650 179.542 176.870 0.037 0.000 1.090 71 L CA 1.281 56.145 54.840 0.040 0.000 0.802 71 L CB -0.542 41.516 42.059 -0.001 0.000 0.947 71 L HN 0.300 nan 8.230 nan 0.000 0.453 72 R N 0.590 121.101 120.500 0.019 0.000 2.091 72 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 72 R C 1.920 178.237 176.300 0.030 0.000 1.136 72 R CA 1.986 58.097 56.100 0.017 0.000 0.959 72 R CB -0.103 30.208 30.300 0.018 0.000 0.856 72 R HN 0.365 nan 8.270 nan 0.000 0.437 73 N N 0.413 119.147 118.700 0.056 0.000 2.109 73 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 73 N C 1.302 176.814 175.510 0.003 0.000 1.034 73 N CA 1.349 54.442 53.050 0.072 0.000 0.846 73 N CB -0.424 38.144 38.487 0.135 0.000 1.010 73 N HN 0.354 nan 8.380 nan 0.000 0.425 74 N N 0.728 119.472 118.700 0.074 0.000 2.290 74 N HA 0.064 4.804 4.740 -0.000 0.000 0.179 74 N C 1.603 177.183 175.510 0.117 0.000 1.016 74 N CA 0.662 53.781 53.050 0.115 0.000 0.871 74 N CB 0.025 38.647 38.487 0.225 0.000 0.987 74 N HN 0.151 nan 8.380 nan 0.000 0.431 75 A N 1.148 124.053 122.820 0.141 0.000 1.898 75 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 75 A C 2.344 179.947 177.584 0.031 0.000 1.181 75 A CA 1.796 53.933 52.037 0.168 0.000 0.620 75 A CB -1.145 17.969 19.000 0.190 0.000 0.819 75 A HN 0.328 nan 8.150 nan 0.000 0.442 76 G N -0.367 108.415 108.800 -0.030 0.000 2.440 76 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.218 76 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.218 76 G C 1.541 176.336 174.900 -0.175 0.000 1.154 76 G CA 1.329 46.365 45.100 -0.106 0.000 0.767 76 G HN 0.707 nan 8.290 nan 0.000 0.552 77 G N 0.007 108.625 108.800 -0.303 0.000 2.446 77 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 77 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 77 G C 1.631 176.532 174.900 0.001 0.000 1.168 77 G CA 1.487 46.264 45.100 -0.539 0.000 0.771 77 G HN 0.550 nan 8.290 nan 0.000 0.551 78 H N 1.349 120.423 119.070 0.006 0.000 2.321 78 H HA 0.137 4.692 4.556 -0.000 0.000 0.300 78 H C 2.681 178.035 175.328 0.042 0.000 1.087 78 H CA 1.823 57.989 56.048 0.197 0.000 1.319 78 H CB -0.563 29.264 29.762 0.108 0.000 1.379 78 H HN 0.268 nan 8.280 nan 0.000 0.501 79 A N 0.691 123.388 122.820 -0.206 0.000 1.908 79 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 79 A C 2.293 179.706 177.584 -0.286 0.000 1.181 79 A CA 1.842 53.702 52.037 -0.294 0.000 0.627 79 A CB -0.468 18.397 19.000 -0.225 0.000 0.818 79 A HN 0.552 nan 8.150 nan 0.000 0.445 80 N N -0.570 117.927 118.700 -0.338 0.000 2.142 80 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 80 N C 1.531 176.679 175.510 -0.603 0.000 1.023 80 N CA 1.766 54.450 53.050 -0.611 0.000 0.852 80 N CB -0.689 37.141 38.487 -1.094 0.000 0.998 80 N HN 0.724 nan 8.380 nan 0.000 0.424 81 H N 0.088 118.910 119.070 -0.413 0.000 2.389 81 H HA 0.136 4.692 4.556 -0.001 0.000 0.299 81 H C 2.116 177.089 175.328 -0.591 0.000 1.081 81 H CA 1.356 57.052 56.048 -0.588 0.000 1.345 81 H CB -0.032 29.265 29.762 -0.774 0.000 1.393 81 H HN 0.109 nan 8.280 nan 0.000 0.520 82 S N 0.351 115.949 115.700 -0.171 0.000 2.368 82 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 82 S C 2.170 176.784 174.600 0.023 0.000 1.030 82 S CA 1.127 59.367 58.200 0.068 0.000 0.999 82 S CB -0.385 62.796 63.200 -0.031 0.000 0.844 82 S HN 0.330 nan 8.310 nan 0.000 0.459 83 L N 0.318 121.502 121.223 -0.065 0.000 2.012 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 83 L C 2.213 179.126 176.870 0.072 0.000 1.073 83 L CA 1.604 56.443 54.840 -0.002 0.000 0.748 83 L CB -0.369 41.673 42.059 -0.028 0.000 0.891 83 L HN 0.248 nan 8.230 nan 0.000 0.431 84 F N -0.026 119.798 119.950 -0.210 0.000 2.065 84 F HA -0.264 4.263 4.527 0.000 0.000 0.298 84 F C 1.931 177.731 175.800 -0.000 0.000 1.112 84 F CA 1.728 59.632 58.000 -0.160 0.000 1.212 84 F CB -0.896 37.903 39.000 -0.336 0.000 0.975 84 F HN 0.163 nan 8.300 nan 0.000 0.476 85 W N 0.606 122.018 121.300 0.185 0.000 2.338 85 W HA -0.188 4.472 4.660 -0.001 0.000 0.304 85 W C 2.387 178.949 176.519 0.072 0.000 1.212 85 W CA 1.055 58.449 57.345 0.081 0.000 1.264 85 W CB -0.566 28.926 29.460 0.054 0.000 1.142 85 W HN -0.111 nan 8.180 nan 0.000 0.512 86 K N -0.254 120.306 120.400 0.266 0.000 2.365 86 K HA -0.004 4.316 4.320 -0.000 0.000 0.199 86 K C 1.980 178.660 176.600 0.134 0.000 1.045 86 K CA 1.011 57.402 56.287 0.174 0.000 0.962 86 K CB -0.429 32.149 32.500 0.129 0.000 0.759 86 K HN 0.194 nan 8.250 nan 0.000 0.469 87 G N 0.749 109.611 108.800 0.104 0.000 3.233 87 G HA2 0.167 4.126 3.960 -0.000 0.000 0.227 87 G HA3 0.167 4.126 3.960 -0.000 0.000 0.227 87 G C 0.019 174.886 174.900 -0.054 0.000 1.175 87 G CA -0.209 44.916 45.100 0.041 0.000 0.781 87 G HN -0.005 nan 8.290 nan 0.000 0.542 88 L N 0.118 121.324 121.223 -0.027 0.000 2.365 88 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 88 L C -0.308 176.504 176.870 -0.097 0.000 1.000 88 L CA -0.856 53.900 54.840 -0.141 0.000 0.819 88 L CB 2.451 44.419 42.059 -0.152 0.000 1.284 88 L HN -0.059 nan 8.230 nan 0.000 0.418 89 K N 2.738 123.003 120.400 -0.226 0.000 2.592 89 K HA 0.299 4.619 4.320 -0.000 0.000 0.259 89 K C -1.519 174.958 176.600 -0.205 0.000 0.937 89 K CA -0.756 55.422 56.287 -0.183 0.000 0.874 89 K CB 1.939 34.411 32.500 -0.046 0.000 1.339 89 K HN 0.457 nan 8.250 nan 0.000 0.425 90 K N 0.568 120.861 120.400 -0.178 0.000 2.138 90 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 90 K C 0.498 177.058 176.600 -0.066 0.000 1.015 90 K CA 0.641 56.854 56.287 -0.124 0.000 0.917 90 K CB 0.839 33.298 32.500 -0.067 0.000 1.021 90 K HN 0.855 nan 8.250 nan 0.000 0.485 91 G N 1.176 109.949 108.800 -0.044 0.000 2.198 91 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 91 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 91 G C 0.096 174.999 174.900 0.004 0.000 1.042 91 G CA 0.724 45.816 45.100 -0.013 0.000 0.791 91 G HN 0.710 nan 8.290 nan 0.000 0.502 92 T N -2.833 111.729 114.554 0.013 0.000 2.949 92 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 92 T C -0.215 174.564 174.700 0.133 0.000 1.034 92 T CA 0.120 62.263 62.100 0.073 0.000 1.018 92 T CB 2.755 71.675 68.868 0.087 0.000 1.135 92 T HN 0.496 nan 8.240 nan 0.000 0.532 93 T N 2.245 116.882 114.554 0.138 0.000 2.921 93 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 93 T C -0.825 173.809 174.700 -0.109 0.000 1.013 93 T CA -0.677 61.446 62.100 0.039 0.000 0.990 93 T CB 1.344 70.195 68.868 -0.029 0.000 1.023 93 T HN 0.753 nan 8.240 nan 0.000 0.447 94 L N 5.415 126.324 121.223 -0.523 0.000 2.500 94 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 94 L C 0.200 176.789 176.870 -0.467 0.000 1.149 94 L CA 0.889 55.175 54.840 -0.924 0.000 0.897 94 L CB -0.757 40.448 42.059 -1.423 0.000 1.178 94 L HN 0.861 nan 8.230 nan 0.000 0.473 95 Q N 3.831 123.431 119.800 -0.333 0.000 2.869 95 Q HA 0.646 4.986 4.340 -0.000 0.000 0.322 95 Q C 0.190 176.101 176.000 -0.149 0.000 0.832 95 Q CA -0.661 55.019 55.803 -0.205 0.000 0.791 95 Q CB 0.286 28.945 28.738 -0.131 0.000 1.412 95 Q HN 0.943 nan 8.270 nan 0.000 0.483 96 G N 1.019 109.761 108.800 -0.097 0.000 2.574 96 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 96 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 96 G C 0.092 174.958 174.900 -0.057 0.000 1.257 96 G CA 0.729 45.797 45.100 -0.054 0.000 0.956 96 G HN 0.790 nan 8.290 nan 0.000 0.560 97 D N -0.438 119.964 120.400 0.004 0.000 2.144 97 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 97 D C 2.519 178.777 176.300 -0.070 0.000 0.984 97 D CA 1.459 55.488 54.000 0.048 0.000 0.834 97 D CB -0.167 40.748 40.800 0.192 0.000 0.955 97 D HN 0.323 nan 8.370 nan 0.000 0.465 98 L N 1.162 122.284 121.223 -0.167 0.000 2.056 98 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 98 L C 2.071 178.673 176.870 -0.447 0.000 1.078 98 L CA 1.711 56.254 54.840 -0.496 0.000 0.749 98 L CB -0.446 41.402 42.059 -0.353 0.000 0.901 98 L HN -0.157 nan 8.230 nan 0.000 0.433 99 K N -0.528 119.663 120.400 -0.349 0.000 2.063 99 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 99 K C 1.958 178.410 176.600 -0.247 0.000 1.048 99 K CA 1.545 57.621 56.287 -0.350 0.000 0.928 99 K CB -0.269 32.051 32.500 -0.301 0.000 0.713 99 K HN 0.448 nan 8.250 nan 0.000 0.442 100 A N 0.793 123.508 122.820 -0.176 0.000 1.930 100 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 100 A C 2.295 179.819 177.584 -0.100 0.000 1.175 100 A CA 1.647 53.619 52.037 -0.108 0.000 0.627 100 A CB -0.704 18.262 19.000 -0.056 0.000 0.815 100 A HN 0.491 nan 8.150 nan 0.000 0.443 101 A N -0.021 122.708 122.820 -0.152 0.000 1.902 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 101 A C 2.115 179.630 177.584 -0.115 0.000 1.181 101 A CA 1.532 53.490 52.037 -0.133 0.000 0.623 101 A CB -0.562 18.236 19.000 -0.336 0.000 0.818 101 A HN 0.485 nan 8.150 nan 0.000 0.443 102 I N -0.502 119.954 120.570 -0.190 0.000 2.252 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 102 I C 2.452 178.619 176.117 0.083 0.000 1.102 102 I CA 1.481 62.749 61.300 -0.054 0.000 1.385 102 I CB -0.351 37.429 38.000 -0.366 0.000 1.064 102 I HN 0.438 nan 8.210 nan 0.000 0.414 103 E N 0.268 120.451 120.200 -0.028 0.000 2.153 103 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 103 E C 2.254 178.870 176.600 0.026 0.000 0.988 103 E CA 0.823 57.227 56.400 0.007 0.000 0.811 103 E CB -0.129 29.546 29.700 -0.042 0.000 0.746 103 E HN 0.360 nan 8.360 nan 0.000 0.466 104 R N 0.932 121.432 120.500 0.001 0.000 2.066 104 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 104 R C 1.081 177.364 176.300 -0.029 0.000 1.131 104 R CA 1.688 57.783 56.100 -0.008 0.000 0.955 104 R CB 0.093 30.389 30.300 -0.006 0.000 0.851 104 R HN 0.065 nan 8.270 nan 0.000 0.432 105 D N -0.893 119.468 120.400 -0.065 0.000 2.289 105 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 105 D C 0.896 176.952 176.300 -0.407 0.000 0.966 105 D CA 0.922 54.771 54.000 -0.253 0.000 0.868 105 D CB 0.163 40.751 40.800 -0.354 0.000 0.943 105 D HN 0.246 nan 8.370 nan 0.000 0.514 106 F N -1.093 118.882 119.950 0.041 0.000 2.728 106 F HA 0.322 4.849 4.527 -0.000 0.000 0.314 106 F C 1.956 177.788 175.800 0.054 0.000 1.094 106 F CA 0.252 58.301 58.000 0.081 0.000 1.217 106 F CB 1.061 40.153 39.000 0.154 0.000 1.056 106 F HN 0.030 nan 8.300 nan 0.000 0.577 107 G N 0.516 109.410 108.800 0.156 0.000 2.454 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 107 G C 0.333 175.279 174.900 0.077 0.000 1.138 107 G CA 0.254 45.410 45.100 0.094 0.000 0.667 107 G HN 0.796 nan 8.290 nan 0.000 0.512 108 S N -2.063 113.703 115.700 0.110 0.000 2.615 108 S HA 0.618 5.088 4.470 -0.000 0.000 0.268 108 S C 0.636 175.267 174.600 0.051 0.000 1.146 108 S CA 0.320 58.548 58.200 0.047 0.000 0.818 108 S CB 1.447 64.656 63.200 0.014 0.000 1.111 108 S HN 1.039 nan 8.310 nan 0.000 0.465 109 V N 1.204 121.100 119.914 -0.030 0.000 2.343 109 V HA -0.129 3.990 4.120 -0.000 0.000 0.247 109 V C 2.040 178.103 176.094 -0.053 0.000 1.051 109 V CA 2.410 64.676 62.300 -0.057 0.000 1.036 109 V CB -0.977 30.745 31.823 -0.169 0.000 0.654 109 V HN 0.908 nan 8.190 nan 0.000 0.451 110 D N 0.064 120.417 120.400 -0.079 0.000 2.144 110 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 110 D C 2.072 178.332 176.300 -0.067 0.000 0.984 110 D CA 0.950 54.887 54.000 -0.105 0.000 0.834 110 D CB -0.372 40.381 40.800 -0.077 0.000 0.955 110 D HN 0.350 nan 8.370 nan 0.000 0.465 111 N N 0.025 118.730 118.700 0.009 0.000 2.084 111 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 111 N C 1.599 177.129 175.510 0.034 0.000 1.030 111 N CA 0.454 53.542 53.050 0.063 0.000 0.849 111 N CB -0.557 38.020 38.487 0.149 0.000 1.012 111 N HN 0.216 nan 8.380 nan 0.000 0.423 112 F N 2.092 121.948 119.950 -0.157 0.000 2.095 112 F HA -0.120 4.407 4.527 0.000 0.000 0.298 112 F C 1.912 177.577 175.800 -0.224 0.000 1.104 112 F CA 1.513 59.216 58.000 -0.494 0.000 1.232 112 F CB -0.275 38.278 39.000 -0.745 0.000 0.987 112 F HN -0.097 nan 8.300 nan 0.000 0.475 113 K N 0.465 120.467 120.400 -0.664 0.000 2.057 113 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 113 K C 2.376 178.868 176.600 -0.179 0.000 1.049 113 K CA 1.247 57.127 56.287 -0.677 0.000 0.931 113 K CB -0.635 31.405 32.500 -0.767 0.000 0.714 113 K HN 0.391 nan 8.250 nan 0.000 0.440 114 A N 1.680 124.424 122.820 -0.126 0.000 1.908 114 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 114 A C 1.976 179.561 177.584 0.003 0.000 1.181 114 A CA 1.558 53.585 52.037 -0.017 0.000 0.627 114 A CB -0.300 18.697 19.000 -0.006 0.000 0.818 114 A HN 0.147 nan 8.150 nan 0.000 0.445 115 E N -1.009 119.178 120.200 -0.022 0.000 2.072 115 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 115 E C 1.701 178.315 176.600 0.023 0.000 0.985 115 E CA 0.835 57.258 56.400 0.039 0.000 0.801 115 E CB -0.529 29.253 29.700 0.136 0.000 0.750 115 E HN 0.671 nan 8.360 nan 0.000 0.452 116 F N 1.950 121.789 119.950 -0.185 0.000 2.102 116 F HA -0.177 4.350 4.527 0.000 0.000 0.298 116 F C 2.134 177.895 175.800 -0.065 0.000 1.105 116 F CA 1.649 59.581 58.000 -0.114 0.000 1.239 116 F CB 0.091 38.980 39.000 -0.185 0.000 0.991 116 F HN 0.021 nan 8.300 nan 0.000 0.474 117 E N -0.066 120.225 120.200 0.152 0.000 2.077 117 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 117 E C 2.163 178.726 176.600 -0.063 0.000 0.989 117 E CA 1.436 57.873 56.400 0.063 0.000 0.800 117 E CB -0.129 29.667 29.700 0.160 0.000 0.746 117 E HN 0.391 nan 8.360 nan 0.000 0.452 118 K N 0.343 120.719 120.400 -0.039 0.000 2.002 118 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 118 K C 2.164 178.706 176.600 -0.096 0.000 1.048 118 K CA 1.170 57.429 56.287 -0.048 0.000 0.930 118 K CB -0.143 32.351 32.500 -0.010 0.000 0.714 118 K HN 0.059 nan 8.250 nan 0.000 0.438 119 A N 1.130 123.868 122.820 -0.136 0.000 1.902 119 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 119 A C 2.299 179.724 177.584 -0.264 0.000 1.181 119 A CA 1.946 53.879 52.037 -0.172 0.000 0.623 119 A CB -0.742 18.148 19.000 -0.183 0.000 0.818 119 A HN 0.379 nan 8.150 nan 0.000 0.443 120 A N -0.324 122.249 122.820 -0.411 0.000 1.933 120 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 120 A C 2.435 179.851 177.584 -0.280 0.000 1.175 120 A CA 1.985 53.761 52.037 -0.435 0.000 0.628 120 A CB -0.821 17.853 19.000 -0.544 0.000 0.814 120 A HN 1.030 nan 8.150 nan 0.000 0.444 121 A N -1.090 121.608 122.820 -0.203 0.000 1.970 121 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 121 A C 2.188 179.722 177.584 -0.082 0.000 1.170 121 A CA 1.607 53.560 52.037 -0.139 0.000 0.645 121 A CB -0.399 18.543 19.000 -0.097 0.000 0.816 121 A HN 0.399 nan 8.150 nan 0.000 0.447 122 S N -0.694 114.965 115.700 -0.069 0.000 2.593 122 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 122 S C 1.028 175.633 174.600 0.007 0.000 0.966 122 S CA -0.132 58.059 58.200 -0.015 0.000 0.914 122 S CB -0.157 63.033 63.200 -0.017 0.000 0.776 122 S HN 0.484 nan 8.310 nan 0.000 0.523 123 R N 2.131 122.604 120.500 -0.045 0.000 2.459 123 R HA 0.169 4.509 4.340 -0.000 0.000 0.301 123 R C -0.834 175.452 176.300 -0.024 0.000 1.286 123 R CA -0.719 55.359 56.100 -0.037 0.000 1.046 123 R CB -1.538 28.698 30.300 -0.106 0.000 1.071 123 R HN 0.082 nan 8.270 nan 0.000 0.512 124 F N 4.530 124.424 119.950 -0.093 0.000 2.495 124 F HA 0.425 4.950 4.527 -0.003 0.000 0.365 124 F C 1.265 176.992 175.800 -0.122 0.000 1.090 124 F CA 1.697 59.641 58.000 -0.093 0.000 1.235 124 F CB 0.487 39.446 39.000 -0.069 0.000 1.119 124 F HN 0.858 nan 8.300 nan 0.000 0.562 125 G N 3.394 111.724 108.800 -0.784 0.000 2.527 125 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.227 125 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.227 125 G C -0.858 173.733 174.900 -0.514 0.000 1.291 125 G CA -0.440 44.312 45.100 -0.579 0.000 0.904 125 G HN 0.852 nan 8.290 nan 0.000 0.577 126 S N 0.383 115.718 115.700 -0.608 0.000 2.585 126 S HA 0.847 5.317 4.470 -0.000 0.000 0.277 126 S C 0.725 174.968 174.600 -0.595 0.000 1.241 126 S CA 0.821 58.439 58.200 -0.971 0.000 1.041 126 S CB 1.258 63.300 63.200 -1.930 0.000 0.987 126 S HN 2.268 nan 8.310 nan 0.000 0.512 127 G N 0.584 109.121 108.800 -0.440 0.000 2.360 127 G HA2 0.442 4.402 3.960 -0.000 0.000 0.276 127 G HA3 0.442 4.402 3.960 -0.000 0.000 0.276 127 G C -2.622 172.208 174.900 -0.117 0.000 1.256 127 G CA -0.864 44.249 45.100 0.022 0.000 0.890 127 G HN 0.557 nan 8.290 nan 0.000 0.486 128 W N -0.092 121.125 121.300 -0.139 0.000 3.032 128 W HA 0.752 5.413 4.660 0.001 0.000 0.335 128 W C 0.050 176.226 176.519 -0.572 0.000 1.154 128 W CA -0.202 56.861 57.345 -0.470 0.000 1.204 128 W CB 2.479 31.534 29.460 -0.675 0.000 1.416 128 W HN 0.911 nan 8.180 nan 0.000 0.521 129 A N 1.930 124.420 122.820 -0.550 0.000 2.317 129 A HA 0.902 5.222 4.320 -0.000 0.000 0.327 129 A C -1.868 175.392 177.584 -0.541 0.000 1.178 129 A CA -0.508 51.186 52.037 -0.572 0.000 0.817 129 A CB 0.591 19.068 19.000 -0.871 0.000 1.189 129 A HN 0.657 nan 8.150 nan 0.000 0.489 130 W N 0.947 122.294 121.300 0.078 0.000 2.864 130 W HA 0.574 5.234 4.660 0.000 0.000 0.343 130 W C -0.715 176.090 176.519 0.476 0.000 1.109 130 W CA -0.652 56.869 57.345 0.293 0.000 1.192 130 W CB 1.873 31.423 29.460 0.150 0.000 1.426 130 W HN 0.541 nan 8.180 nan 0.000 0.529 131 L N 4.565 126.258 121.223 0.783 0.000 2.265 131 L HA 0.739 5.079 4.340 -0.000 0.000 0.289 131 L C -0.391 176.742 176.870 0.438 0.000 1.033 131 L CA -0.775 54.441 54.840 0.627 0.000 0.814 131 L CB 0.342 42.733 42.059 0.554 0.000 1.203 131 L HN 0.315 nan 8.230 nan 0.000 0.423 132 V N 3.159 123.295 119.914 0.370 0.000 2.919 132 V HA 0.651 4.771 4.120 -0.000 0.000 0.316 132 V C -0.926 175.326 176.094 0.263 0.000 1.077 132 V CA -1.018 61.425 62.300 0.238 0.000 0.977 132 V CB 1.895 33.803 31.823 0.142 0.000 1.039 132 V HN 0.724 nan 8.190 nan 0.000 0.441 133 L N 3.149 124.529 121.223 0.262 0.000 2.277 133 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 133 L C -0.028 176.959 176.870 0.194 0.000 1.028 133 L CA -0.206 54.797 54.840 0.273 0.000 0.835 133 L CB 0.824 43.095 42.059 0.354 0.000 1.215 133 L HN 0.809 nan 8.230 nan 0.000 0.425 134 K N 4.925 125.411 120.400 0.143 0.000 2.357 134 K HA 0.575 4.894 4.320 -0.000 0.000 0.251 134 K C 0.438 177.079 176.600 0.069 0.000 1.069 134 K CA -0.368 55.975 56.287 0.094 0.000 0.994 134 K CB 0.859 33.405 32.500 0.077 0.000 1.411 134 K HN 0.826 nan 8.250 nan 0.000 0.450 135 G N 4.590 113.423 108.800 0.054 0.000 2.172 135 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 135 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 135 G C 0.525 175.445 174.900 0.032 0.000 0.743 135 G CA 0.873 45.989 45.100 0.027 0.000 1.146 135 G HN 1.095 nan 8.290 nan 0.000 0.327 136 D N -0.778 119.644 120.400 0.037 0.000 2.955 136 D HA -0.273 4.367 4.640 -0.000 0.000 0.205 136 D C 0.380 176.734 176.300 0.090 0.000 1.104 136 D CA 2.396 56.426 54.000 0.051 0.000 1.005 136 D CB -0.872 39.937 40.800 0.015 0.000 1.123 136 D HN 0.993 nan 8.370 nan 0.000 0.407 137 K N 0.704 121.152 120.400 0.080 0.000 2.274 137 K HA 0.615 4.935 4.320 -0.000 0.000 0.262 137 K C -0.218 176.436 176.600 0.090 0.000 0.961 137 K CA -0.811 55.511 56.287 0.059 0.000 0.833 137 K CB 1.343 33.847 32.500 0.007 0.000 1.102 137 K HN 0.133 nan 8.250 nan 0.000 0.436 138 L N 3.237 124.509 121.223 0.082 0.000 2.371 138 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 138 L C -0.098 176.841 176.870 0.115 0.000 1.124 138 L CA -0.378 54.564 54.840 0.169 0.000 0.816 138 L CB 1.490 43.692 42.059 0.238 0.000 1.129 138 L HN 0.846 nan 8.230 nan 0.000 0.448 139 A N 2.729 125.740 122.820 0.318 0.000 2.556 139 A HA 0.761 5.080 4.320 -0.000 0.000 0.294 139 A C -1.244 176.684 177.584 0.573 0.000 1.091 139 A CA -0.511 51.755 52.037 0.381 0.000 0.704 139 A CB 1.815 20.941 19.000 0.209 0.000 1.300 139 A HN 0.316 nan 8.150 nan 0.000 0.406 140 V N 1.686 121.964 119.914 0.606 0.000 2.394 140 V HA 0.605 4.725 4.120 -0.000 0.000 0.282 140 V C 0.052 176.337 176.094 0.319 0.000 1.031 140 V CA -0.069 62.532 62.300 0.501 0.000 0.881 140 V CB 0.944 33.048 31.823 0.467 0.000 0.982 140 V HN 1.313 nan 8.190 nan 0.000 0.451 141 V N 2.434 122.529 119.914 0.301 0.000 3.130 141 V HA 1.029 5.149 4.120 -0.000 0.000 0.310 141 V C -0.425 175.824 176.094 0.259 0.000 1.158 141 V CA -0.490 61.953 62.300 0.238 0.000 1.029 141 V CB 2.291 34.246 31.823 0.220 0.000 1.057 141 V HN 0.904 nan 8.190 nan 0.000 0.436 142 S N 0.652 116.477 115.700 0.209 0.000 2.627 142 S HA 0.959 5.429 4.470 -0.000 0.000 0.283 142 S C -0.345 174.416 174.600 0.269 0.000 1.127 142 S CA -0.035 58.300 58.200 0.225 0.000 0.863 142 S CB 1.915 65.132 63.200 0.029 0.000 1.121 142 S HN 2.202 nan 8.310 nan 0.000 0.479 143 T N -1.810 112.944 114.554 0.334 0.000 2.883 143 T HA 0.838 5.188 4.350 -0.000 0.000 0.296 143 T C -0.256 174.589 174.700 0.242 0.000 1.117 143 T CA -0.662 61.610 62.100 0.287 0.000 1.006 143 T CB 1.186 70.260 68.868 0.342 0.000 1.191 143 T HN 1.414 nan 8.240 nan 0.000 0.508 144 A N 2.182 125.111 122.820 0.183 0.000 2.316 144 A HA 0.725 5.045 4.320 -0.000 0.000 0.284 144 A C 0.886 178.610 177.584 0.232 0.000 1.115 144 A CA -0.435 51.683 52.037 0.135 0.000 0.812 144 A CB -0.538 18.508 19.000 0.076 0.000 1.064 144 A HN 1.081 nan 8.150 nan 0.000 0.489 145 N N 0.018 118.838 118.700 0.201 0.000 1.241 145 N HA -0.190 4.550 4.740 -0.000 0.000 0.135 145 N C 0.117 176.120 175.510 0.823 0.000 0.723 145 N CA 1.710 55.026 53.050 0.443 0.000 0.950 145 N CB -0.647 38.009 38.487 0.282 0.000 1.215 145 N HN 0.755 nan 8.380 nan 0.000 0.520 146 Q N 1.886 122.014 119.800 0.547 0.000 2.189 146 Q HA 0.254 4.594 4.340 -0.000 0.000 0.221 146 Q C -0.889 175.194 176.000 0.139 0.000 0.848 146 Q CA 0.026 56.025 55.803 0.327 0.000 1.007 146 Q CB -0.111 28.656 28.738 0.048 0.000 1.116 146 Q HN 0.404 nan 8.270 nan 0.000 0.481 147 D N 0.925 121.442 120.400 0.194 0.000 2.382 147 D HA 0.114 4.754 4.640 -0.000 0.000 0.240 147 D C -0.186 176.137 176.300 0.039 0.000 1.146 147 D CA 0.431 54.486 54.000 0.092 0.000 0.897 147 D CB 1.066 41.932 40.800 0.110 0.000 1.197 147 D HN -0.119 nan 8.370 nan 0.000 0.432 148 S N 0.464 116.096 115.700 -0.114 0.000 2.526 148 S HA 0.443 4.913 4.470 -0.000 0.000 0.293 148 S C -2.097 172.268 174.600 -0.391 0.000 1.092 148 S CA -1.729 56.253 58.200 -0.364 0.000 0.980 148 S CB 1.657 64.616 63.200 -0.402 0.000 1.048 148 S HN 0.007 nan 8.310 nan 0.000 0.483 149 P HA -0.036 nan 4.420 nan 0.000 0.219 149 P C 1.316 178.464 177.300 -0.253 0.000 1.146 149 P CA 0.908 63.777 63.100 -0.385 0.000 0.808 149 P CB -0.011 31.397 31.700 -0.487 0.000 0.779 150 L N -1.948 119.103 121.223 -0.286 0.000 2.265 150 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 150 L C 2.304 179.111 176.870 -0.104 0.000 1.117 150 L CA 1.230 55.974 54.840 -0.159 0.000 0.782 150 L CB -0.743 41.215 42.059 -0.168 0.000 0.914 150 L HN 0.029 nan 8.230 nan 0.000 0.441 151 M N -0.925 118.605 119.600 -0.117 0.000 2.492 151 M HA 0.145 4.625 4.480 -0.000 0.000 0.262 151 M C 1.034 177.307 176.300 -0.046 0.000 1.090 151 M CA 0.634 55.892 55.300 -0.069 0.000 1.110 151 M CB -0.112 32.450 32.600 -0.064 0.000 1.407 151 M HN 0.320 nan 8.290 nan 0.000 0.470 152 G N 0.427 109.194 108.800 -0.054 0.000 2.663 152 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 152 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 152 G C 0.001 174.887 174.900 -0.022 0.000 1.288 152 G CA -0.616 44.465 45.100 -0.031 0.000 0.836 152 G HN 0.264 nan 8.290 nan 0.000 0.584 153 E N -0.088 120.106 120.200 -0.009 0.000 2.072 153 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 153 E C 2.959 179.562 176.600 0.005 0.000 0.982 153 E CA 1.574 57.974 56.400 0.001 0.000 0.803 153 E CB -0.368 29.337 29.700 0.007 0.000 0.755 153 E HN 0.936 nan 8.360 nan 0.000 0.453 154 A N 1.230 124.052 122.820 0.004 0.000 1.940 154 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 154 A C 2.255 179.844 177.584 0.008 0.000 1.176 154 A CA 1.225 53.266 52.037 0.007 0.000 0.631 154 A CB -0.515 18.488 19.000 0.006 0.000 0.814 154 A HN 0.144 nan 8.150 nan 0.000 0.446 155 I N -0.516 120.056 120.570 0.003 0.000 2.296 155 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 155 I C 2.643 178.768 176.117 0.012 0.000 1.087 155 I CA 1.489 62.792 61.300 0.006 0.000 1.393 155 I CB -0.082 37.916 38.000 -0.003 0.000 1.093 155 I HN 0.456 nan 8.210 nan 0.000 0.421 156 S N 0.008 115.711 115.700 0.005 0.000 2.535 156 S HA 0.203 4.673 4.470 -0.000 0.000 0.214 156 S C 1.673 176.291 174.600 0.031 0.000 0.980 156 S CA 0.426 58.636 58.200 0.016 0.000 0.907 156 S CB 0.524 63.713 63.200 -0.018 0.000 0.790 156 S HN 0.604 nan 8.310 nan 0.000 0.510 157 G N 0.520 109.334 108.800 0.024 0.000 2.168 157 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.263 157 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.263 157 G C 0.212 175.132 174.900 0.033 0.000 0.977 157 G CA 0.113 45.232 45.100 0.032 0.000 0.659 157 G HN 1.520 nan 8.290 nan 0.000 0.533 158 A N -1.419 121.410 122.820 0.016 0.000 2.583 158 A HA 1.083 5.403 4.320 -0.000 0.000 0.289 158 A C -0.053 177.516 177.584 -0.026 0.000 1.151 158 A CA 0.605 52.648 52.037 0.010 0.000 0.695 158 A CB 1.369 20.381 19.000 0.020 0.000 1.290 158 A HN 2.076 nan 8.150 nan 0.000 0.419 159 S N -1.380 114.306 115.700 -0.024 0.000 2.615 159 S HA 0.935 5.405 4.470 -0.000 0.000 0.269 159 S C -0.154 174.433 174.600 -0.021 0.000 1.161 159 S CA 0.197 58.376 58.200 -0.036 0.000 0.817 159 S CB 0.871 64.066 63.200 -0.008 0.000 1.131 159 S HN 2.914 nan 8.310 nan 0.000 0.467 160 G N 0.010 108.804 108.800 -0.010 0.000 2.440 160 G HA2 0.287 4.247 3.960 -0.000 0.000 0.684 160 G HA3 0.287 4.247 3.960 -0.000 0.000 0.684 160 G C -1.302 173.629 174.900 0.051 0.000 1.309 160 G CA -0.653 44.475 45.100 0.047 0.000 0.931 160 G HN 1.592 nan 8.290 nan 0.000 0.612 161 F N 2.701 122.636 119.950 -0.025 0.000 2.421 161 F HA 0.611 5.138 4.527 0.000 0.000 0.358 161 F C -1.800 174.000 175.800 0.000 0.000 1.115 161 F CA -2.534 55.449 58.000 -0.029 0.000 1.160 161 F CB 1.288 40.289 39.000 0.002 0.000 1.123 161 F HN 0.249 nan 8.300 nan 0.000 0.508 162 P HA 0.050 nan 4.420 nan 0.000 0.271 162 P C 0.439 177.437 177.300 -0.504 0.000 1.226 162 P CA 0.009 62.837 63.100 -0.454 0.000 0.765 162 P CB 0.706 32.109 31.700 -0.495 0.000 0.835 163 I N 2.784 123.319 120.570 -0.058 0.000 2.556 163 I HA 0.108 4.278 4.170 -0.000 0.000 0.251 163 I C 1.138 177.333 176.117 0.130 0.000 1.105 163 I CA 1.513 62.859 61.300 0.077 0.000 1.436 163 I CB -0.900 37.239 38.000 0.232 0.000 1.139 163 I HN 0.373 nan 8.210 nan 0.000 0.438 164 M N -1.176 118.565 119.600 0.234 0.000 2.813 164 M HA 0.770 5.249 4.480 -0.000 0.000 0.270 164 M C -0.646 175.907 176.300 0.421 0.000 1.267 164 M CA -0.616 54.840 55.300 0.259 0.000 0.822 164 M CB 1.814 34.491 32.600 0.129 0.000 1.671 164 M HN -0.085 nan 8.290 nan 0.000 0.468 165 G N 0.162 109.171 108.800 0.349 0.000 2.673 165 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 165 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 165 G C -2.832 172.104 174.900 0.061 0.000 1.450 165 G CA -0.806 44.359 45.100 0.109 0.000 0.837 165 G HN 1.058 nan 8.290 nan 0.000 0.505 166 L N 0.927 121.973 121.223 -0.295 0.000 2.356 166 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 166 L C -0.860 175.458 176.870 -0.921 0.000 0.996 166 L CA -0.789 53.651 54.840 -0.667 0.000 0.822 166 L CB 1.954 43.372 42.059 -1.068 0.000 1.256 166 L HN 0.485 nan 8.230 nan 0.000 0.413 167 D N 3.323 122.805 120.400 -1.529 0.000 2.358 167 D HA 0.166 4.805 4.640 -0.000 0.000 0.258 167 D C 0.623 176.405 176.300 -0.863 0.000 1.223 167 D CA 0.195 52.997 54.000 -1.997 0.000 0.886 167 D CB 1.119 40.655 40.800 -2.107 0.000 1.120 167 D HN 0.403 nan 8.370 nan 0.000 0.482 168 V N 1.596 121.086 119.914 -0.707 0.000 3.214 168 V HA 0.370 4.490 4.120 -0.000 0.000 0.330 168 V C 0.202 176.185 176.094 -0.184 0.000 1.403 168 V CA -1.015 61.096 62.300 -0.316 0.000 1.143 168 V CB -1.140 30.487 31.823 -0.328 0.000 1.098 168 V HN 0.269 nan 8.190 nan 0.000 0.463 169 W N 1.823 122.757 121.300 -0.611 0.000 2.293 169 W HA 0.234 4.894 4.660 0.001 0.000 0.342 169 W C 1.615 177.724 176.519 -0.683 0.000 1.274 169 W CA 0.333 57.298 57.345 -0.634 0.000 1.290 169 W CB 0.185 29.093 29.460 -0.920 0.000 1.176 169 W HN 0.311 nan 8.180 nan 0.000 0.570 170 E N 0.815 120.748 120.200 -0.446 0.000 2.118 170 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 170 E C 2.010 178.208 176.600 -0.669 0.000 0.992 170 E CA 1.782 57.740 56.400 -0.737 0.000 0.804 170 E CB -0.332 29.098 29.700 -0.450 0.000 0.741 170 E HN 0.672 nan 8.360 nan 0.000 0.458 171 H N -0.448 118.423 119.070 -0.332 0.000 2.489 171 H HA 0.063 4.618 4.556 -0.001 0.000 0.295 171 H C 1.848 176.877 175.328 -0.498 0.000 1.082 171 H CA 0.897 56.704 56.048 -0.401 0.000 1.295 171 H CB -0.095 29.350 29.762 -0.529 0.000 1.380 171 H HN 0.121 nan 8.280 nan 0.000 0.548 172 A N 1.064 123.575 122.820 -0.515 0.000 2.119 172 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 172 A C 1.410 178.756 177.584 -0.397 0.000 1.153 172 A CA 0.986 52.795 52.037 -0.380 0.000 0.692 172 A CB -0.673 18.122 19.000 -0.342 0.000 0.799 172 A HN 0.780 nan 8.150 nan 0.000 0.458 173 Y N -6.767 113.200 120.300 -0.556 0.000 2.666 173 Y HA 0.454 5.005 4.550 0.000 0.000 0.260 173 Y C 1.145 177.007 175.900 -0.063 0.000 1.089 173 Y CA -0.802 57.007 58.100 -0.484 0.000 1.246 173 Y CB -0.410 37.338 38.460 -1.187 0.000 1.353 173 Y HN 0.005 nan 8.280 nan 0.000 0.558 174 F N 1.590 121.313 119.950 -0.379 0.000 2.113 174 F HA -0.099 4.426 4.527 -0.003 0.000 0.297 174 F C 1.880 177.628 175.800 -0.087 0.000 1.103 174 F CA 1.827 59.668 58.000 -0.264 0.000 1.248 174 F CB -0.128 38.706 39.000 -0.277 0.000 0.999 174 F HN 0.117 nan 8.300 nan 0.000 0.475 175 L N 0.187 121.464 121.223 0.090 0.000 2.046 175 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 175 L C 2.468 179.274 176.870 -0.106 0.000 1.077 175 L CA 2.068 56.922 54.840 0.024 0.000 0.747 175 L CB -0.577 41.519 42.059 0.061 0.000 0.896 175 L HN 0.193 nan 8.230 nan 0.000 0.432 176 K N -0.783 119.554 120.400 -0.103 0.000 2.242 176 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 176 K C 1.383 177.709 176.600 -0.456 0.000 1.050 176 K CA 0.671 56.761 56.287 -0.329 0.000 0.981 176 K CB 0.271 32.482 32.500 -0.481 0.000 0.795 176 K HN 0.134 nan 8.250 nan 0.000 0.477 177 F N 1.317 121.227 119.950 -0.068 0.000 2.706 177 F HA 0.283 4.809 4.527 -0.001 0.000 0.313 177 F C 0.658 176.387 175.800 -0.117 0.000 1.096 177 F CA -0.566 57.415 58.000 -0.031 0.000 1.219 177 F CB 0.235 39.285 39.000 0.084 0.000 1.051 177 F HN -0.014 nan 8.300 nan 0.000 0.568 178 Q N 0.947 120.623 119.800 -0.208 0.000 2.049 178 Q HA -0.361 3.979 4.340 -0.000 0.000 0.409 178 Q C 1.038 176.949 176.000 -0.149 0.000 0.726 178 Q CA 1.861 57.350 55.803 -0.523 0.000 0.896 178 Q CB -1.293 27.192 28.738 -0.421 0.000 3.134 178 Q HN 0.490 nan 8.270 nan 0.000 0.836 179 N N 1.154 119.831 118.700 -0.039 0.000 2.398 179 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 179 N C -0.047 175.550 175.510 0.146 0.000 1.122 179 N CA 0.512 53.615 53.050 0.089 0.000 0.866 179 N CB 0.084 38.596 38.487 0.043 0.000 0.970 179 N HN 0.279 nan 8.380 nan 0.000 0.462 180 R N 1.326 121.914 120.500 0.147 0.000 4.556 180 R HA 0.185 4.525 4.340 -0.000 0.000 0.197 180 R C 1.276 177.577 176.300 0.001 0.000 1.791 180 R CA -0.236 55.924 56.100 0.101 0.000 1.526 180 R CB 0.134 30.516 30.300 0.138 0.000 1.410 180 R HN 0.206 nan 8.270 nan 0.000 0.826 181 R N 1.538 121.967 120.500 -0.117 0.000 2.105 181 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 181 R C -0.863 175.246 176.300 -0.317 0.000 1.135 181 R CA 1.370 57.175 56.100 -0.492 0.000 0.967 181 R CB -0.526 29.467 30.300 -0.512 0.000 0.861 181 R HN 0.239 nan 8.270 nan 0.000 0.442 182 P HA -0.124 nan 4.420 nan 0.000 0.218 182 P C 0.356 177.604 177.300 -0.087 0.000 1.148 182 P CA 1.278 64.311 63.100 -0.111 0.000 0.822 182 P CB -0.038 31.636 31.700 -0.043 0.000 0.784 183 D N -1.880 118.494 120.400 -0.043 0.000 2.117 183 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 183 D C 1.861 178.090 176.300 -0.118 0.000 0.982 183 D CA 1.123 55.155 54.000 0.053 0.000 0.828 183 D CB -0.956 40.000 40.800 0.261 0.000 0.967 183 D HN 0.197 nan 8.370 nan 0.000 0.464 184 Y N 1.554 121.401 120.300 -0.755 0.000 2.181 184 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 184 Y C 2.119 177.741 175.900 -0.464 0.000 1.146 184 Y CA 1.142 58.544 58.100 -1.164 0.000 1.164 184 Y CB -0.512 37.087 38.460 -1.435 0.000 0.982 184 Y HN -0.100 nan 8.280 nan 0.000 0.515 185 I N 0.424 120.680 120.570 -0.522 0.000 2.264 185 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 185 I C 2.352 178.276 176.117 -0.322 0.000 1.111 185 I CA 1.719 62.730 61.300 -0.482 0.000 1.382 185 I CB -0.414 37.385 38.000 -0.335 0.000 1.060 185 I HN 0.160 nan 8.210 nan 0.000 0.418 186 K N 0.342 120.668 120.400 -0.125 0.000 2.097 186 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 186 K C 2.024 178.656 176.600 0.054 0.000 1.049 186 K CA 1.073 57.394 56.287 0.056 0.000 0.933 186 K CB -0.092 32.482 32.500 0.123 0.000 0.717 186 K HN 0.250 nan 8.250 nan 0.000 0.442 187 E N 0.274 120.504 120.200 0.050 0.000 2.204 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 187 E C 1.703 178.277 176.600 -0.044 0.000 0.989 187 E CA 0.579 57.061 56.400 0.138 0.000 0.824 187 E CB -0.138 29.814 29.700 0.418 0.000 0.756 187 E HN 0.243 nan 8.360 nan 0.000 0.477 188 F N 0.161 119.923 119.950 -0.315 0.000 2.202 188 F HA -0.201 4.326 4.527 0.000 0.000 0.301 188 F C 1.664 177.162 175.800 -0.503 0.000 1.082 188 F CA 1.271 58.968 58.000 -0.505 0.000 1.313 188 F CB -0.536 38.096 39.000 -0.613 0.000 1.024 188 F HN 0.020 nan 8.300 nan 0.000 0.495 189 W N 0.533 121.668 121.300 -0.274 0.000 2.421 189 W HA -0.171 4.490 4.660 0.001 0.000 0.270 189 W C 1.927 178.204 176.519 -0.404 0.000 1.233 189 W CA 0.533 57.668 57.345 -0.351 0.000 1.226 189 W CB -0.426 28.958 29.460 -0.127 0.000 1.121 189 W HN -0.050 nan 8.180 nan 0.000 0.579 190 N N 0.019 118.552 118.700 -0.279 0.000 2.463 190 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 190 N C 1.333 176.494 175.510 -0.582 0.000 1.078 190 N CA 1.499 54.250 53.050 -0.498 0.000 0.902 190 N CB 0.167 38.055 38.487 -0.999 0.000 0.970 190 N HN 0.239 nan 8.380 nan 0.000 0.451 191 V N -3.506 116.016 119.914 -0.654 0.000 3.398 191 V HA 0.294 4.414 4.120 -0.000 0.000 0.298 191 V C 0.648 176.328 176.094 -0.690 0.000 1.496 191 V CA -0.430 61.487 62.300 -0.638 0.000 1.044 191 V CB 0.064 31.420 31.823 -0.779 0.000 0.880 191 V HN -0.168 nan 8.190 nan 0.000 0.443 192 V N 3.340 122.678 119.914 -0.960 0.000 2.585 192 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 192 V C 0.493 176.089 176.094 -0.829 0.000 1.035 192 V CA 0.313 61.941 62.300 -1.120 0.000 1.084 192 V CB 0.852 31.639 31.823 -1.726 0.000 0.953 192 V HN 0.667 nan 8.190 nan 0.000 0.483 193 N N 6.402 124.775 118.700 -0.546 0.000 2.508 193 N HA 0.116 4.856 4.740 -0.000 0.000 0.253 193 N C 0.422 175.797 175.510 -0.225 0.000 1.145 193 N CA 0.113 52.993 53.050 -0.283 0.000 0.973 193 N CB 0.000 38.419 38.487 -0.114 0.000 1.305 193 N HN 0.824 nan 8.380 nan 0.000 0.506 194 W N 1.425 122.686 121.300 -0.064 0.000 2.595 194 W HA -0.017 4.643 4.660 0.000 0.000 0.257 194 W C 1.294 177.804 176.519 -0.016 0.000 1.267 194 W CA -0.330 56.986 57.345 -0.048 0.000 1.300 194 W CB 0.497 29.914 29.460 -0.071 0.000 1.120 194 W HN 0.416 nan 8.180 nan 0.000 0.618 195 D N 0.187 120.700 120.400 0.187 0.000 2.103 195 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 195 D C 1.801 178.178 176.300 0.129 0.000 0.978 195 D CA 1.478 55.561 54.000 0.137 0.000 0.829 195 D CB -0.574 40.282 40.800 0.093 0.000 0.981 195 D HN 0.150 nan 8.370 nan 0.000 0.464 196 E N 1.049 121.309 120.200 0.100 0.000 2.106 196 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 196 E C 1.880 178.562 176.600 0.136 0.000 0.984 196 E CA 1.228 57.691 56.400 0.104 0.000 0.806 196 E CB -0.241 29.506 29.700 0.080 0.000 0.750 196 E HN 0.147 nan 8.360 nan 0.000 0.458 197 A N 0.871 123.777 122.820 0.142 0.000 1.902 197 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 197 A C 2.458 180.200 177.584 0.264 0.000 1.181 197 A CA 2.089 54.248 52.037 0.203 0.000 0.623 197 A CB -1.082 18.065 19.000 0.245 0.000 0.818 197 A HN 0.399 nan 8.150 nan 0.000 0.443 198 A N -0.176 122.795 122.820 0.251 0.000 1.902 198 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 198 A C 2.510 180.243 177.584 0.248 0.000 1.181 198 A CA 2.145 54.328 52.037 0.243 0.000 0.623 198 A CB -1.020 18.084 19.000 0.172 0.000 0.818 198 A HN 1.072 nan 8.150 nan 0.000 0.443 199 A N -0.113 122.822 122.820 0.192 0.000 1.902 199 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 199 A C 2.245 179.944 177.584 0.191 0.000 1.181 199 A CA 1.569 53.703 52.037 0.161 0.000 0.623 199 A CB -0.482 18.595 19.000 0.128 0.000 0.818 199 A HN 0.562 nan 8.150 nan 0.000 0.443 200 R N -1.975 118.671 120.500 0.244 0.000 2.081 200 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 200 R C 2.009 178.547 176.300 0.397 0.000 1.131 200 R CA 1.581 57.890 56.100 0.349 0.000 0.960 200 R CB -0.544 29.951 30.300 0.326 0.000 0.856 200 R HN 0.581 nan 8.270 nan 0.000 0.436 201 F N 1.587 121.665 119.950 0.212 0.000 2.171 201 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 201 F C 2.225 178.092 175.800 0.111 0.000 1.090 201 F CA 1.195 59.300 58.000 0.175 0.000 1.293 201 F CB -0.344 38.736 39.000 0.133 0.000 1.013 201 F HN -0.016 nan 8.300 nan 0.000 0.486 202 A N 0.332 123.212 122.820 0.100 0.000 1.902 202 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 202 A C 2.412 179.939 177.584 -0.095 0.000 1.181 202 A CA 1.760 53.780 52.037 -0.029 0.000 0.623 202 A CB -1.530 17.509 19.000 0.064 0.000 0.818 202 A HN 0.475 nan 8.150 nan 0.000 0.443 203 A N -0.992 121.808 122.820 -0.034 0.000 1.968 203 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 203 A C 1.345 178.814 177.584 -0.191 0.000 1.169 203 A CA 1.434 53.424 52.037 -0.079 0.000 0.638 203 A CB -0.404 18.587 19.000 -0.015 0.000 0.812 203 A HN 0.545 nan 8.150 nan 0.000 0.446 204 K N -1.321 118.942 120.400 -0.228 0.000 3.104 204 K HA -0.269 4.051 4.320 -0.000 0.000 0.285 204 K C -0.053 176.134 176.600 -0.688 0.000 1.136 204 K CA 1.623 57.713 56.287 -0.329 0.000 0.842 204 K CB -1.917 30.416 32.500 -0.277 0.000 1.217 204 K HN 0.925 nan 8.250 nan 0.000 0.467 205 K N 0.000 119.838 120.400 -0.937 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 55.660 56.287 -1.045 0.000 0.838 205 K CB 0.000 32.217 32.500 -0.472 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543