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 1en5_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTFVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR 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 0.000 174.561 174.600 -0.065 0.000 1.055 1 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 2 Y N 1.929 122.239 120.300 0.016 0.000 2.298 2 Y HA 0.632 5.182 4.550 0.000 0.000 0.329 2 Y C 1.365 177.239 175.900 -0.043 0.000 1.293 2 Y CA -0.718 57.385 58.100 0.005 0.000 1.388 2 Y CB 0.688 39.085 38.460 -0.105 0.000 1.309 2 Y HN 0.694 nan 8.280 nan 0.000 0.544 3 T N -0.807 113.845 114.554 0.164 0.000 2.906 3 T HA 0.511 4.861 4.350 0.000 0.000 0.295 3 T C -1.060 173.656 174.700 0.026 0.000 1.061 3 T CA -1.028 61.109 62.100 0.062 0.000 1.000 3 T CB 1.530 70.441 68.868 0.071 0.000 1.103 3 T HN 0.459 nan 8.240 nan 0.000 0.486 4 L N 4.042 125.235 121.223 -0.051 0.000 2.418 4 L HA 0.391 4.731 4.340 0.000 0.000 0.274 4 L C -1.985 174.893 176.870 0.013 0.000 1.135 4 L CA -1.277 53.487 54.840 -0.126 0.000 0.870 4 L CB -0.066 41.857 42.059 -0.227 0.000 1.154 4 L HN 0.527 nan 8.230 nan 0.000 0.462 5 P HA 0.165 nan 4.420 nan 0.000 0.275 5 P C -1.088 176.311 177.300 0.165 0.000 1.228 5 P CA -0.458 62.744 63.100 0.170 0.000 0.786 5 P CB 0.889 32.749 31.700 0.266 0.000 0.927 6 S N 2.638 118.375 115.700 0.061 0.000 2.565 6 S HA 0.346 4.816 4.470 0.000 0.000 0.274 6 S C 0.539 175.016 174.600 -0.205 0.000 1.309 6 S CA -0.881 57.303 58.200 -0.027 0.000 1.043 6 S CB 0.243 63.417 63.200 -0.043 0.000 0.939 6 S HN 0.321 nan 8.310 nan 0.000 0.504 7 L N 2.715 123.647 121.223 -0.485 0.000 2.467 7 L HA 0.272 4.612 4.340 0.000 0.000 0.270 7 L C -1.139 175.357 176.870 -0.623 0.000 1.205 7 L CA -1.458 52.940 54.840 -0.737 0.000 0.828 7 L CB 0.221 41.628 42.059 -1.087 0.000 1.101 7 L HN 0.632 nan 8.230 nan 0.000 0.479 8 P HA 0.110 nan 4.420 nan 0.000 0.254 8 P C -1.331 175.749 177.300 -0.367 0.000 1.494 8 P CA 0.254 63.094 63.100 -0.433 0.000 0.961 8 P CB 0.033 31.597 31.700 -0.227 0.000 1.493 9 Y N -3.767 116.449 120.300 -0.140 0.000 2.774 9 Y HA 0.651 5.201 4.550 0.000 0.000 0.346 9 Y C -0.977 174.792 175.900 -0.218 0.000 1.222 9 Y CA -2.425 55.598 58.100 -0.129 0.000 1.088 9 Y CB -0.135 38.276 38.460 -0.082 0.000 1.354 9 Y HN -0.046 nan 8.280 nan 0.000 0.455 10 A N 0.202 123.077 122.820 0.092 0.000 2.332 10 A HA 0.423 4.743 4.320 0.000 0.000 0.258 10 A C -0.141 177.469 177.584 0.044 0.000 1.087 10 A CA -0.373 51.641 52.037 -0.039 0.000 0.802 10 A CB -0.220 18.792 19.000 0.021 0.000 1.042 10 A HN 0.820 nan 8.150 nan 0.000 0.489 11 Y N 0.270 120.633 120.300 0.105 0.000 2.384 11 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 11 Y C 1.616 177.587 175.900 0.119 0.000 1.152 11 Y CA 2.022 60.189 58.100 0.112 0.000 1.258 11 Y CB -0.147 38.356 38.460 0.072 0.000 0.979 11 Y HN 0.763 nan 8.280 nan 0.000 0.549 12 D N -1.684 118.845 120.400 0.215 0.000 2.368 12 D HA 0.180 4.820 4.640 0.000 0.000 0.218 12 D C 1.602 177.948 176.300 0.076 0.000 1.112 12 D CA 0.550 54.634 54.000 0.141 0.000 0.834 12 D CB -0.465 40.400 40.800 0.108 0.000 0.953 12 D HN 0.131 nan 8.370 nan 0.000 0.505 13 A N 0.333 123.188 122.820 0.059 0.000 2.172 13 A HA 0.086 4.407 4.320 0.000 0.000 0.216 13 A C 1.864 179.389 177.584 -0.098 0.000 1.154 13 A CA 0.503 52.527 52.037 -0.022 0.000 0.701 13 A CB -0.475 18.515 19.000 -0.016 0.000 0.789 13 A HN 0.358 nan 8.150 nan 0.000 0.465 14 L N -0.312 120.871 121.223 -0.067 0.000 2.640 14 L HA 0.140 4.480 4.340 0.000 0.000 0.230 14 L C 0.073 176.954 176.870 0.017 0.000 1.123 14 L CA -0.353 54.453 54.840 -0.056 0.000 0.900 14 L CB -0.082 41.945 42.059 -0.054 0.000 1.146 14 L HN 0.222 nan 8.230 nan 0.000 0.484 15 E N 2.271 122.472 120.200 0.001 0.000 2.404 15 E HA 0.037 4.388 4.350 0.000 0.000 0.261 15 E C -1.629 174.828 176.600 -0.237 0.000 1.074 15 E CA -1.153 55.217 56.400 -0.050 0.000 0.917 15 E CB 0.698 30.390 29.700 -0.014 0.000 0.965 15 E HN -0.003 nan 8.360 nan 0.000 0.433 16 P HA 0.067 nan 4.420 nan 0.000 0.258 16 P C 0.361 177.568 177.300 -0.156 0.000 1.416 16 P CA 0.342 63.304 63.100 -0.230 0.000 0.927 16 P CB 0.291 31.877 31.700 -0.190 0.000 1.444 17 H N -0.286 118.869 119.070 0.141 0.000 2.287 17 H HA 0.141 4.698 4.556 0.000 0.000 0.309 17 H C 0.382 176.072 175.328 0.602 0.000 1.059 17 H CA 0.675 56.874 56.048 0.251 0.000 1.357 17 H CB -0.515 29.257 29.762 0.017 0.000 1.409 17 H HN 0.100 nan 8.280 nan 0.000 0.515 18 F N 3.433 123.589 119.950 0.343 0.000 2.427 18 F HA 0.156 4.683 4.527 0.000 0.000 0.346 18 F C 0.494 176.439 175.800 0.241 0.000 1.120 18 F CA -2.142 56.080 58.000 0.370 0.000 1.033 18 F CB 0.750 39.972 39.000 0.369 0.000 1.126 18 F HN 0.128 nan 8.300 nan 0.000 0.462 19 D N 2.922 123.540 120.400 0.364 0.000 2.414 19 D HA -0.006 4.634 4.640 0.000 0.000 0.242 19 D C 0.903 177.334 176.300 0.218 0.000 1.129 19 D CA -0.247 53.876 54.000 0.206 0.000 0.885 19 D CB 1.458 42.320 40.800 0.103 0.000 1.198 19 D HN 0.615 nan 8.370 nan 0.000 0.437 20 K N 1.508 122.007 120.400 0.165 0.000 2.063 20 K HA -0.284 4.036 4.320 0.000 0.000 0.208 20 K C 1.945 178.621 176.600 0.127 0.000 1.048 20 K CA 1.329 57.718 56.287 0.169 0.000 0.928 20 K CB -0.024 32.551 32.500 0.126 0.000 0.713 20 K HN 0.574 nan 8.250 nan 0.000 0.442 21 Q N -0.143 119.707 119.800 0.083 0.000 2.096 21 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 21 Q C 1.705 177.747 176.000 0.070 0.000 0.982 21 Q CA 2.239 58.067 55.803 0.043 0.000 0.850 21 Q CB -0.022 28.734 28.738 0.030 0.000 0.901 21 Q HN 0.357 nan 8.270 nan 0.000 0.422 22 T N 0.917 115.546 114.554 0.126 0.000 2.737 22 T HA -0.133 4.217 4.350 0.000 0.000 0.265 22 T C 1.821 176.695 174.700 0.289 0.000 1.038 22 T CA 1.305 63.510 62.100 0.175 0.000 1.144 22 T CB -0.091 68.879 68.868 0.170 0.000 0.866 22 T HN 0.256 nan 8.240 nan 0.000 0.434 23 M N 1.187 120.987 119.600 0.333 0.000 2.106 23 M HA -0.109 4.371 4.480 0.000 0.000 0.259 23 M C 2.252 178.715 176.300 0.272 0.000 1.068 23 M CA 1.533 57.090 55.300 0.428 0.000 1.100 23 M CB -1.121 31.762 32.600 0.471 0.000 1.351 23 M HN 0.368 nan 8.290 nan 0.000 0.404 24 E N 0.238 120.421 120.200 -0.029 0.000 2.051 24 E HA -0.145 4.205 4.350 0.000 0.000 0.192 24 E C 2.080 178.604 176.600 -0.126 0.000 0.991 24 E CA 1.054 57.167 56.400 -0.479 0.000 0.799 24 E CB 0.011 29.364 29.700 -0.579 0.000 0.748 24 E HN 0.448 nan 8.360 nan 0.000 0.449 25 I N -0.106 120.473 120.570 0.016 0.000 2.252 25 I HA -0.273 3.897 4.170 0.000 0.000 0.245 25 I C 2.490 178.765 176.117 0.263 0.000 1.102 25 I CA 1.239 62.583 61.300 0.074 0.000 1.385 25 I CB -0.416 37.632 38.000 0.080 0.000 1.064 25 I HN 0.274 nan 8.210 nan 0.000 0.414 26 H N -0.391 118.846 119.070 0.278 0.000 2.352 26 H HA -0.260 4.296 4.556 0.000 0.000 0.299 26 H C 2.410 178.050 175.328 0.520 0.000 1.097 26 H CA 1.854 58.153 56.048 0.419 0.000 1.311 26 H CB 0.121 30.223 29.762 0.567 0.000 1.377 26 H HN 0.405 nan 8.280 nan 0.000 0.504 27 H N -0.591 118.679 119.070 0.333 0.000 2.294 27 H HA -0.087 4.469 4.556 0.000 0.000 0.306 27 H C 2.259 177.662 175.328 0.125 0.000 1.065 27 H CA 1.723 57.861 56.048 0.150 0.000 1.343 27 H CB 0.071 29.747 29.762 -0.143 0.000 1.396 27 H HN 0.478 nan 8.280 nan 0.000 0.506 28 T N -1.358 113.157 114.554 -0.066 0.000 3.085 28 T HA 0.026 4.376 4.350 0.000 0.000 0.263 28 T C 1.515 176.129 174.700 -0.144 0.000 1.127 28 T CA 0.437 62.425 62.100 -0.186 0.000 1.103 28 T CB 0.236 69.025 68.868 -0.132 0.000 0.921 28 T HN 0.119 nan 8.240 nan 0.000 0.510 29 K N 0.166 120.502 120.400 -0.107 0.000 2.313 29 K HA 0.256 4.576 4.320 0.000 0.000 0.215 29 K C 2.336 178.759 176.600 -0.294 0.000 1.109 29 K CA 0.597 56.751 56.287 -0.221 0.000 0.895 29 K CB -0.754 31.564 32.500 -0.303 0.000 1.234 29 K HN 0.354 nan 8.250 nan 0.000 0.463 30 H N 0.502 119.465 119.070 -0.179 0.000 2.270 30 H HA -0.105 4.451 4.556 0.000 0.000 0.299 30 H C 2.203 177.299 175.328 -0.387 0.000 1.077 30 H CA 1.871 57.696 56.048 -0.371 0.000 1.294 30 H CB -0.257 29.286 29.762 -0.365 0.000 1.371 30 H HN 0.425 nan 8.280 nan 0.000 0.491 31 H N 0.318 119.377 119.070 -0.018 0.000 2.353 31 H HA -0.158 4.398 4.556 0.000 0.000 0.300 31 H C 2.545 177.904 175.328 0.052 0.000 1.090 31 H CA 1.157 57.285 56.048 0.133 0.000 1.327 31 H CB 0.422 30.435 29.762 0.420 0.000 1.383 31 H HN 0.171 nan 8.280 nan 0.000 0.508 32 Q N 0.232 120.045 119.800 0.022 0.000 2.096 32 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 32 Q C 2.208 178.166 176.000 -0.071 0.000 0.982 32 Q CA 2.416 58.167 55.803 -0.086 0.000 0.850 32 Q CB -0.434 28.216 28.738 -0.145 0.000 0.901 32 Q HN 0.367 nan 8.270 nan 0.000 0.422 33 T N 0.198 114.653 114.554 -0.166 0.000 2.746 33 T HA -0.110 4.240 4.350 0.000 0.000 0.267 33 T C 1.163 175.809 174.700 -0.090 0.000 1.039 33 T CA 1.345 63.326 62.100 -0.199 0.000 1.142 33 T CB -0.371 68.284 68.868 -0.354 0.000 0.866 33 T HN 0.236 nan 8.240 nan 0.000 0.444 34 F N 1.007 121.000 119.950 0.070 0.000 2.134 34 F HA -0.052 4.476 4.527 0.000 0.000 0.299 34 F C 2.496 178.357 175.800 0.101 0.000 1.097 34 F CA 0.004 58.069 58.000 0.109 0.000 1.264 34 F CB -1.317 37.781 39.000 0.163 0.000 1.001 34 F HN -0.025 nan 8.300 nan 0.000 0.479 35 V N 0.476 120.533 119.914 0.238 0.000 2.295 35 V HA -0.303 3.818 4.120 0.000 0.000 0.246 35 V C 2.210 178.346 176.094 0.071 0.000 1.049 35 V CA 2.002 64.335 62.300 0.056 0.000 1.024 35 V CB -0.656 31.118 31.823 -0.081 0.000 0.648 35 V HN 0.309 nan 8.190 nan 0.000 0.447 36 N N 0.826 119.550 118.700 0.040 0.000 2.084 36 N HA -0.145 4.595 4.740 0.000 0.000 0.190 36 N C 1.649 177.188 175.510 0.047 0.000 1.030 36 N CA 1.563 54.626 53.050 0.020 0.000 0.849 36 N CB -0.684 37.797 38.487 -0.011 0.000 1.012 36 N HN 0.469 nan 8.380 nan 0.000 0.423 37 N N 1.156 119.904 118.700 0.080 0.000 2.120 37 N HA -0.051 4.689 4.740 0.000 0.000 0.188 37 N C 1.668 177.246 175.510 0.114 0.000 1.024 37 N CA 1.170 54.278 53.050 0.097 0.000 0.852 37 N CB -0.462 38.105 38.487 0.133 0.000 1.003 37 N HN 0.252 nan 8.380 nan 0.000 0.424 38 A N 1.477 124.396 122.820 0.165 0.000 1.902 38 A HA -0.118 4.202 4.320 0.000 0.000 0.217 38 A C 2.050 179.685 177.584 0.085 0.000 1.181 38 A CA 1.313 53.461 52.037 0.185 0.000 0.623 38 A CB -0.454 18.757 19.000 0.351 0.000 0.818 38 A HN 0.211 nan 8.150 nan 0.000 0.443 39 N N 0.518 119.245 118.700 0.045 0.000 2.120 39 N HA -0.102 4.638 4.740 0.000 0.000 0.188 39 N C 1.871 177.368 175.510 -0.022 0.000 1.024 39 N CA 1.552 54.577 53.050 -0.043 0.000 0.852 39 N CB -0.595 37.869 38.487 -0.038 0.000 1.003 39 N HN 0.466 nan 8.380 nan 0.000 0.424 40 A N 0.813 123.638 122.820 0.008 0.000 1.902 40 A HA 0.005 4.325 4.320 0.000 0.000 0.217 40 A C 2.304 179.896 177.584 0.013 0.000 1.181 40 A CA 1.981 54.024 52.037 0.009 0.000 0.623 40 A CB -0.792 18.219 19.000 0.018 0.000 0.818 40 A HN 0.320 nan 8.150 nan 0.000 0.443 41 A N -0.708 122.127 122.820 0.025 0.000 2.014 41 A HA 0.139 4.459 4.320 0.000 0.000 0.218 41 A C 2.010 179.606 177.584 0.021 0.000 1.163 41 A CA 1.167 53.220 52.037 0.027 0.000 0.652 41 A CB -0.419 18.604 19.000 0.039 0.000 0.808 41 A HN 0.455 nan 8.150 nan 0.000 0.449 42 L N -0.857 120.369 121.223 0.005 0.000 2.492 42 L HA -0.043 4.297 4.340 0.000 0.000 0.223 42 L C 2.312 179.182 176.870 0.000 0.000 1.132 42 L CA 0.828 55.669 54.840 0.001 0.000 0.850 42 L CB -0.232 41.789 42.059 -0.064 0.000 0.966 42 L HN 0.390 nan 8.230 nan 0.000 0.454 43 E N 1.066 121.261 120.200 -0.009 0.000 2.130 43 E HA -0.231 4.119 4.350 0.000 0.000 0.196 43 E C 2.052 178.658 176.600 0.010 0.000 0.998 43 E CA 1.758 58.154 56.400 -0.007 0.000 0.806 43 E CB -0.004 29.693 29.700 -0.006 0.000 0.738 43 E HN 0.428 nan 8.360 nan 0.000 0.459 44 S N -1.026 114.688 115.700 0.023 0.000 2.575 44 S HA 0.152 4.622 4.470 0.000 0.000 0.215 44 S C 0.613 175.247 174.600 0.058 0.000 0.966 44 S CA -0.298 57.922 58.200 0.033 0.000 0.911 44 S CB 0.053 63.272 63.200 0.031 0.000 0.780 44 S HN 0.193 nan 8.310 nan 0.000 0.514 45 L N 1.286 122.556 121.223 0.079 0.000 2.679 45 L HA 0.400 4.740 4.340 0.000 0.000 0.238 45 L C -2.241 174.698 176.870 0.116 0.000 1.330 45 L CA -1.950 52.981 54.840 0.153 0.000 0.935 45 L CB 1.281 43.495 42.059 0.258 0.000 1.243 45 L HN -0.005 nan 8.230 nan 0.000 0.484 46 P HA -0.219 nan 4.420 nan 0.000 0.217 46 P C 0.953 178.227 177.300 -0.044 0.000 1.151 46 P CA 1.412 64.511 63.100 -0.002 0.000 0.849 46 P CB 0.341 32.032 31.700 -0.014 0.000 0.787 47 E N -1.782 118.346 120.200 -0.120 0.000 2.204 47 E HA -0.129 4.221 4.350 0.000 0.000 0.194 47 E C 1.369 177.737 176.600 -0.386 0.000 0.989 47 E CA 1.158 57.376 56.400 -0.304 0.000 0.824 47 E CB -0.970 28.430 29.700 -0.500 0.000 0.756 47 E HN 0.366 nan 8.360 nan 0.000 0.477 48 F N -0.029 119.926 119.950 0.009 0.000 2.622 48 F HA 0.390 4.917 4.527 0.000 0.000 0.288 48 F C 2.199 178.005 175.800 0.009 0.000 1.120 48 F CA 0.260 58.272 58.000 0.020 0.000 1.423 48 F CB -0.404 38.612 39.000 0.027 0.000 1.127 48 F HN 0.019 nan 8.300 nan 0.000 0.588 49 A N 0.420 123.318 122.820 0.130 0.000 1.986 49 A HA -0.246 4.074 4.320 0.000 0.000 0.220 49 A C 1.832 179.413 177.584 -0.005 0.000 1.171 49 A CA 2.118 54.160 52.037 0.009 0.000 0.640 49 A CB -1.054 17.930 19.000 -0.025 0.000 0.811 49 A HN 0.516 nan 8.150 nan 0.000 0.451 50 N N -0.889 117.830 118.700 0.030 0.000 2.467 50 N HA 0.173 4.913 4.740 0.000 0.000 0.184 50 N C -0.202 175.364 175.510 0.093 0.000 1.106 50 N CA -0.337 52.739 53.050 0.043 0.000 0.892 50 N CB -0.014 38.484 38.487 0.018 0.000 0.969 50 N HN 0.410 nan 8.380 nan 0.000 0.454 51 L N 1.720 123.025 121.223 0.137 0.000 2.417 51 L HA 0.279 4.620 4.340 0.000 0.000 0.268 51 L C -2.145 174.871 176.870 0.243 0.000 1.158 51 L CA -1.793 53.150 54.840 0.172 0.000 0.819 51 L CB 0.300 42.480 42.059 0.202 0.000 1.112 51 L HN -0.232 nan 8.230 nan 0.000 0.458 52 P HA -0.022 nan 4.420 nan 0.000 0.271 52 P C 0.710 178.107 177.300 0.162 0.000 1.216 52 P CA -0.160 63.048 63.100 0.180 0.000 0.771 52 P CB 1.084 32.848 31.700 0.105 0.000 0.864 53 V N 3.247 123.209 119.914 0.081 0.000 2.439 53 V HA -0.305 3.815 4.120 0.000 0.000 0.253 53 V C 1.539 177.611 176.094 -0.036 0.000 1.074 53 V CA 2.219 64.490 62.300 -0.049 0.000 1.076 53 V CB -0.753 30.810 31.823 -0.433 0.000 0.664 53 V HN 0.533 nan 8.190 nan 0.000 0.461 54 E N -0.166 120.007 120.200 -0.044 0.000 2.204 54 E HA -0.198 4.152 4.350 0.000 0.000 0.194 54 E C 2.137 178.740 176.600 0.006 0.000 0.989 54 E CA 1.420 57.798 56.400 -0.037 0.000 0.824 54 E CB -0.177 29.514 29.700 -0.014 0.000 0.756 54 E HN 0.799 nan 8.360 nan 0.000 0.477 55 E N -0.109 120.117 120.200 0.044 0.000 2.190 55 E HA -0.074 4.277 4.350 0.000 0.000 0.191 55 E C 1.821 178.470 176.600 0.081 0.000 0.978 55 E CA 0.120 56.557 56.400 0.062 0.000 0.839 55 E CB 0.091 29.838 29.700 0.080 0.000 0.787 55 E HN 0.170 nan 8.360 nan 0.000 0.473 56 L N 1.855 123.142 121.223 0.108 0.000 2.046 56 L HA -0.134 4.207 4.340 0.000 0.000 0.208 56 L C 2.219 179.115 176.870 0.042 0.000 1.077 56 L CA 1.636 56.548 54.840 0.120 0.000 0.747 56 L CB -0.467 41.703 42.059 0.186 0.000 0.896 56 L HN 0.349 nan 8.230 nan 0.000 0.432 57 I N -3.029 117.549 120.570 0.014 0.000 3.083 57 I HA -0.091 4.080 4.170 0.000 0.000 0.273 57 I C 1.697 177.796 176.117 -0.031 0.000 1.297 57 I CA 1.279 62.562 61.300 -0.027 0.000 1.452 57 I CB -1.173 36.788 38.000 -0.065 0.000 1.078 57 I HN 0.420 nan 8.210 nan 0.000 0.484 58 T N -2.322 112.227 114.554 -0.009 0.000 3.081 58 T HA 0.204 4.554 4.350 0.000 0.000 0.250 58 T C 1.129 175.834 174.700 0.009 0.000 1.100 58 T CA -0.063 62.033 62.100 -0.006 0.000 1.038 58 T CB -0.121 68.752 68.868 0.007 0.000 0.962 58 T HN 0.449 nan 8.240 nan 0.000 0.516 59 K N 0.734 121.142 120.400 0.014 0.000 2.646 59 K HA 0.431 4.752 4.320 0.000 0.000 0.206 59 K C 1.009 177.580 176.600 -0.049 0.000 1.069 59 K CA -0.200 56.100 56.287 0.022 0.000 1.067 59 K CB 0.313 32.877 32.500 0.106 0.000 0.807 59 K HN 0.244 nan 8.250 nan 0.000 0.482 60 L N 0.801 121.989 121.223 -0.058 0.000 2.187 60 L HA -0.200 4.140 4.340 0.000 0.000 0.213 60 L C 1.308 178.131 176.870 -0.078 0.000 1.100 60 L CA 1.176 55.964 54.840 -0.087 0.000 0.765 60 L CB -0.225 41.801 42.059 -0.055 0.000 0.904 60 L HN 0.278 nan 8.230 nan 0.000 0.437 61 D N -0.347 120.029 120.400 -0.040 0.000 2.348 61 D HA -0.124 4.516 4.640 0.000 0.000 0.216 61 D C 1.975 178.267 176.300 -0.012 0.000 0.970 61 D CA 0.792 54.779 54.000 -0.021 0.000 0.889 61 D CB 0.127 40.926 40.800 -0.002 0.000 0.912 61 D HN 0.501 nan 8.370 nan 0.000 0.524 62 Q N -0.183 119.608 119.800 -0.016 0.000 2.424 62 Q HA 0.146 4.486 4.340 0.000 0.000 0.204 62 Q C 0.597 176.589 176.000 -0.015 0.000 0.933 62 Q CA 0.063 55.895 55.803 0.048 0.000 0.929 62 Q CB 0.742 29.584 28.738 0.174 0.000 1.037 62 Q HN 0.234 nan 8.270 nan 0.000 0.511 63 L N 2.557 123.665 121.223 -0.192 0.000 2.418 63 L HA 0.268 4.609 4.340 0.000 0.000 0.265 63 L C -1.901 174.920 176.870 -0.082 0.000 1.143 63 L CA -2.093 52.590 54.840 -0.262 0.000 0.809 63 L CB 0.037 41.891 42.059 -0.341 0.000 1.124 63 L HN -0.038 nan 8.230 nan 0.000 0.456 64 P HA 0.027 nan 4.420 nan 0.000 0.271 64 P C 0.199 177.493 177.300 -0.011 0.000 1.216 64 P CA -0.201 62.899 63.100 0.001 0.000 0.771 64 P CB 1.157 32.871 31.700 0.024 0.000 0.864 65 A N 4.291 127.111 122.820 -0.001 0.000 1.954 65 A HA -0.268 4.052 4.320 0.000 0.000 0.222 65 A C 1.718 179.303 177.584 0.001 0.000 1.199 65 A CA 2.410 54.447 52.037 -0.000 0.000 0.657 65 A CB -1.318 17.686 19.000 0.006 0.000 0.823 65 A HN 0.717 nan 8.150 nan 0.000 0.463 66 D N -1.680 118.723 120.400 0.006 0.000 2.348 66 D HA -0.092 4.548 4.640 0.000 0.000 0.216 66 D C 1.258 177.563 176.300 0.008 0.000 0.970 66 D CA 0.899 54.905 54.000 0.009 0.000 0.889 66 D CB -0.134 40.674 40.800 0.013 0.000 0.912 66 D HN 0.373 nan 8.370 nan 0.000 0.524 67 K N 0.475 120.872 120.400 -0.004 0.000 2.367 67 K HA 0.072 4.392 4.320 0.000 0.000 0.195 67 K C 1.898 178.485 176.600 -0.022 0.000 1.060 67 K CA -0.144 56.137 56.287 -0.010 0.000 1.022 67 K CB 0.546 33.031 32.500 -0.026 0.000 0.894 67 K HN 0.113 nan 8.250 nan 0.000 0.540 68 K N 1.194 121.577 120.400 -0.028 0.000 2.020 68 K HA -0.151 4.169 4.320 0.000 0.000 0.212 68 K C 1.749 178.345 176.600 -0.007 0.000 1.050 68 K CA 2.141 58.409 56.287 -0.032 0.000 0.929 68 K CB 0.020 32.505 32.500 -0.025 0.000 0.714 68 K HN -0.049 nan 8.250 nan 0.000 0.443 69 T N 0.505 115.066 114.554 0.011 0.000 2.737 69 T HA -0.129 4.221 4.350 0.000 0.000 0.265 69 T C 1.743 176.472 174.700 0.047 0.000 1.038 69 T CA 1.274 63.392 62.100 0.031 0.000 1.144 69 T CB -0.266 68.624 68.868 0.037 0.000 0.866 69 T HN 0.164 nan 8.240 nan 0.000 0.434 70 V N 1.174 121.117 119.914 0.048 0.000 2.392 70 V HA -0.110 4.010 4.120 0.000 0.000 0.249 70 V C 2.181 178.321 176.094 0.076 0.000 1.059 70 V CA 1.645 63.986 62.300 0.069 0.000 1.051 70 V CB -0.474 31.385 31.823 0.060 0.000 0.658 70 V HN 0.482 nan 8.190 nan 0.000 0.455 71 L N -0.351 120.901 121.223 0.049 0.000 2.131 71 L HA -0.040 4.300 4.340 0.000 0.000 0.206 71 L C 2.754 179.648 176.870 0.040 0.000 1.087 71 L CA 1.666 56.537 54.840 0.052 0.000 0.767 71 L CB -0.592 41.475 42.059 0.014 0.000 0.917 71 L HN 0.328 nan 8.230 nan 0.000 0.441 72 R N 0.478 120.991 120.500 0.022 0.000 2.083 72 R HA -0.184 4.156 4.340 0.000 0.000 0.237 72 R C 1.974 178.286 176.300 0.021 0.000 1.137 72 R CA 1.897 58.004 56.100 0.011 0.000 0.951 72 R CB -0.090 30.218 30.300 0.015 0.000 0.851 72 R HN 0.380 nan 8.270 nan 0.000 0.434 73 N N 0.519 119.253 118.700 0.057 0.000 2.135 73 N HA -0.099 4.641 4.740 0.000 0.000 0.186 73 N C 1.319 176.842 175.510 0.021 0.000 1.027 73 N CA 1.278 54.376 53.050 0.081 0.000 0.849 73 N CB -0.413 38.170 38.487 0.159 0.000 1.002 73 N HN 0.347 nan 8.380 nan 0.000 0.425 74 N N 0.764 119.523 118.700 0.098 0.000 2.251 74 N HA 0.056 4.796 4.740 0.000 0.000 0.181 74 N C 1.608 177.176 175.510 0.097 0.000 1.019 74 N CA 0.750 53.895 53.050 0.160 0.000 0.862 74 N CB -0.056 38.592 38.487 0.268 0.000 0.992 74 N HN 0.151 nan 8.380 nan 0.000 0.429 75 A N 1.019 123.903 122.820 0.107 0.000 1.969 75 A HA 0.062 4.383 4.320 0.000 0.000 0.218 75 A C 2.318 179.891 177.584 -0.019 0.000 1.169 75 A CA 1.716 53.826 52.037 0.123 0.000 0.635 75 A CB -1.015 18.070 19.000 0.143 0.000 0.810 75 A HN 0.336 nan 8.150 nan 0.000 0.445 76 G N -0.337 108.414 108.800 -0.081 0.000 2.421 76 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 76 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 76 G C 1.535 176.264 174.900 -0.285 0.000 1.171 76 G CA 1.201 46.202 45.100 -0.165 0.000 0.775 76 G HN 0.671 nan 8.290 nan 0.000 0.543 77 G N -0.108 108.417 108.800 -0.458 0.000 2.422 77 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 77 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 77 G C 1.638 176.331 174.900 -0.345 0.000 1.146 77 G CA 1.447 46.016 45.100 -0.885 0.000 0.769 77 G HN 0.557 nan 8.290 nan 0.000 0.547 78 H N 1.242 120.186 119.070 -0.210 0.000 2.357 78 H HA 0.201 4.757 4.556 0.000 0.000 0.301 78 H C 2.626 177.919 175.328 -0.059 0.000 1.082 78 H CA 1.674 57.743 56.048 0.035 0.000 1.342 78 H CB -0.465 29.350 29.762 0.088 0.000 1.389 78 H HN 0.252 nan 8.280 nan 0.000 0.511 79 A N 0.802 123.442 122.820 -0.300 0.000 1.877 79 A HA -0.209 4.111 4.320 0.000 0.000 0.216 79 A C 2.299 179.676 177.584 -0.346 0.000 1.186 79 A CA 1.709 53.530 52.037 -0.361 0.000 0.620 79 A CB -0.514 18.317 19.000 -0.282 0.000 0.822 79 A HN 0.541 nan 8.150 nan 0.000 0.443 80 N N -0.332 118.110 118.700 -0.431 0.000 2.084 80 N HA -0.155 4.585 4.740 0.000 0.000 0.190 80 N C 1.527 176.650 175.510 -0.645 0.000 1.030 80 N CA 1.931 54.563 53.050 -0.696 0.000 0.849 80 N CB -0.734 37.015 38.487 -1.231 0.000 1.012 80 N HN 0.737 nan 8.380 nan 0.000 0.423 81 H N -0.109 118.683 119.070 -0.464 0.000 2.428 81 H HA 0.156 4.712 4.556 0.000 0.000 0.296 81 H C 2.124 177.122 175.328 -0.549 0.000 1.062 81 H CA 1.251 56.954 56.048 -0.575 0.000 1.350 81 H CB -0.002 29.291 29.762 -0.781 0.000 1.403 81 H HN 0.109 nan 8.280 nan 0.000 0.533 82 S N 0.283 115.932 115.700 -0.085 0.000 2.368 82 S HA -0.140 4.330 4.470 0.000 0.000 0.225 82 S C 2.133 176.770 174.600 0.061 0.000 1.030 82 S CA 1.073 59.375 58.200 0.171 0.000 0.999 82 S CB -0.309 62.901 63.200 0.016 0.000 0.844 82 S HN 0.356 nan 8.310 nan 0.000 0.459 83 L N 0.097 121.293 121.223 -0.047 0.000 2.093 83 L HA -0.053 4.287 4.340 0.000 0.000 0.208 83 L C 2.154 179.072 176.870 0.080 0.000 1.085 83 L CA 1.306 56.151 54.840 0.009 0.000 0.755 83 L CB -0.266 41.777 42.059 -0.027 0.000 0.904 83 L HN 0.248 nan 8.230 nan 0.000 0.435 84 F N 0.025 119.861 119.950 -0.190 0.000 2.102 84 F HA -0.214 4.313 4.527 0.000 0.000 0.298 84 F C 1.877 177.689 175.800 0.020 0.000 1.105 84 F CA 1.607 59.522 58.000 -0.142 0.000 1.239 84 F CB -0.745 38.060 39.000 -0.324 0.000 0.991 84 F HN 0.121 nan 8.300 nan 0.000 0.474 85 W N 0.630 122.046 121.300 0.193 0.000 2.338 85 W HA -0.175 4.485 4.660 0.000 0.000 0.304 85 W C 2.373 178.946 176.519 0.090 0.000 1.212 85 W CA 0.939 58.349 57.345 0.108 0.000 1.264 85 W CB -0.546 28.975 29.460 0.101 0.000 1.142 85 W HN -0.132 nan 8.180 nan 0.000 0.512 86 K N -0.174 120.385 120.400 0.265 0.000 2.288 86 K HA -0.013 4.307 4.320 0.000 0.000 0.201 86 K C 2.063 178.734 176.600 0.118 0.000 1.048 86 K CA 1.015 57.406 56.287 0.173 0.000 0.956 86 K CB -0.427 32.150 32.500 0.129 0.000 0.746 86 K HN 0.203 nan 8.250 nan 0.000 0.461 87 G N 0.683 109.525 108.800 0.070 0.000 3.088 87 G HA2 0.118 4.078 3.960 0.000 0.000 0.212 87 G HA3 0.118 4.078 3.960 0.000 0.000 0.212 87 G C 0.165 175.006 174.900 -0.099 0.000 1.173 87 G CA -0.130 44.970 45.100 -0.001 0.000 0.779 87 G HN 0.001 nan 8.290 nan 0.000 0.540 88 L N 0.025 121.215 121.223 -0.056 0.000 2.346 88 L HA 0.716 5.056 4.340 0.000 0.000 0.276 88 L C -0.198 176.575 176.870 -0.162 0.000 1.006 88 L CA -0.858 53.878 54.840 -0.174 0.000 0.817 88 L CB 2.353 44.304 42.059 -0.180 0.000 1.272 88 L HN -0.041 nan 8.230 nan 0.000 0.421 89 K N 2.542 122.776 120.400 -0.276 0.000 2.688 89 K HA 0.249 4.569 4.320 0.000 0.000 0.270 89 K C -1.719 174.756 176.600 -0.207 0.000 1.013 89 K CA -0.767 55.389 56.287 -0.219 0.000 0.924 89 K CB 1.670 34.125 32.500 -0.076 0.000 1.378 89 K HN 0.476 nan 8.250 nan 0.000 0.402 90 K N 0.558 120.864 120.400 -0.158 0.000 2.098 90 K HA 0.431 4.752 4.320 0.000 0.000 0.257 90 K C 0.668 177.240 176.600 -0.046 0.000 0.999 90 K CA 0.554 56.784 56.287 -0.095 0.000 0.924 90 K CB 1.176 33.653 32.500 -0.038 0.000 1.028 90 K HN 0.850 nan 8.250 nan 0.000 0.466 91 G N 0.766 109.553 108.800 -0.021 0.000 2.159 91 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 91 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 91 G C 0.251 175.167 174.900 0.026 0.000 0.977 91 G CA 0.660 45.764 45.100 0.007 0.000 0.652 91 G HN 0.715 nan 8.290 nan 0.000 0.531 92 T N -1.318 113.260 114.554 0.041 0.000 2.881 92 T HA 0.757 5.107 4.350 0.000 0.000 0.278 92 T C 0.142 174.948 174.700 0.177 0.000 0.982 92 T CA 0.542 62.704 62.100 0.103 0.000 0.989 92 T CB 2.138 71.078 68.868 0.119 0.000 1.058 92 T HN 1.397 nan 8.240 nan 0.000 0.529 93 T N -0.104 114.547 114.554 0.162 0.000 2.916 93 T HA 0.529 4.879 4.350 0.000 0.000 0.298 93 T C -0.711 173.918 174.700 -0.118 0.000 1.031 93 T CA -1.024 61.107 62.100 0.052 0.000 0.993 93 T CB 1.305 70.161 68.868 -0.020 0.000 1.045 93 T HN 0.709 nan 8.240 nan 0.000 0.454 94 L N 3.650 124.546 121.223 -0.545 0.000 2.462 94 L HA 0.497 4.837 4.340 0.000 0.000 0.272 94 L C 0.216 176.839 176.870 -0.412 0.000 1.166 94 L CA 1.021 55.362 54.840 -0.833 0.000 0.880 94 L CB -0.343 40.873 42.059 -1.406 0.000 1.142 94 L HN 1.014 nan 8.230 nan 0.000 0.473 95 Q N 3.724 123.354 119.800 -0.284 0.000 2.869 95 Q HA 0.628 4.968 4.340 0.000 0.000 0.322 95 Q C 0.032 175.963 176.000 -0.115 0.000 0.832 95 Q CA -0.657 55.042 55.803 -0.174 0.000 0.791 95 Q CB 0.377 29.050 28.738 -0.108 0.000 1.412 95 Q HN 1.051 nan 8.270 nan 0.000 0.483 96 G N 0.914 109.672 108.800 -0.071 0.000 2.569 96 G HA2 -0.302 3.659 3.960 0.000 0.000 0.259 96 G HA3 -0.302 3.659 3.960 0.000 0.000 0.259 96 G C -0.008 174.879 174.900 -0.021 0.000 1.263 96 G CA 0.567 45.652 45.100 -0.026 0.000 0.928 96 G HN 0.755 nan 8.290 nan 0.000 0.572 97 D N -0.336 120.092 120.400 0.046 0.000 2.178 97 D HA -0.049 4.591 4.640 0.000 0.000 0.201 97 D C 2.543 178.860 176.300 0.029 0.000 0.980 97 D CA 1.399 55.464 54.000 0.108 0.000 0.842 97 D CB -0.147 40.794 40.800 0.237 0.000 0.948 97 D HN 0.331 nan 8.370 nan 0.000 0.472 98 L N 1.268 122.434 121.223 -0.094 0.000 2.017 98 L HA -0.135 4.205 4.340 0.000 0.000 0.208 98 L C 2.102 178.732 176.870 -0.401 0.000 1.073 98 L CA 1.781 56.336 54.840 -0.475 0.000 0.745 98 L CB -0.423 41.439 42.059 -0.329 0.000 0.894 98 L HN -0.156 nan 8.230 nan 0.000 0.432 99 K N -0.776 119.447 120.400 -0.295 0.000 2.097 99 K HA -0.153 4.167 4.320 0.000 0.000 0.206 99 K C 1.951 178.426 176.600 -0.208 0.000 1.049 99 K CA 1.302 57.408 56.287 -0.300 0.000 0.933 99 K CB -0.205 32.135 32.500 -0.268 0.000 0.717 99 K HN 0.455 nan 8.250 nan 0.000 0.442 100 A N 0.878 123.613 122.820 -0.142 0.000 1.898 100 A HA -0.036 4.284 4.320 0.000 0.000 0.216 100 A C 2.328 179.867 177.584 -0.075 0.000 1.181 100 A CA 1.642 53.630 52.037 -0.081 0.000 0.620 100 A CB -0.813 18.169 19.000 -0.030 0.000 0.819 100 A HN 0.454 nan 8.150 nan 0.000 0.442 101 A N -0.182 122.575 122.820 -0.104 0.000 1.933 101 A HA -0.060 4.260 4.320 0.000 0.000 0.218 101 A C 2.111 179.634 177.584 -0.102 0.000 1.175 101 A CA 1.471 53.459 52.037 -0.083 0.000 0.628 101 A CB -0.561 18.354 19.000 -0.143 0.000 0.814 101 A HN 0.499 nan 8.150 nan 0.000 0.444 102 I N -0.475 119.994 120.570 -0.168 0.000 2.202 102 I HA -0.239 3.932 4.170 0.000 0.000 0.242 102 I C 2.436 178.592 176.117 0.066 0.000 1.091 102 I CA 1.527 62.787 61.300 -0.067 0.000 1.368 102 I CB -0.401 37.404 38.000 -0.325 0.000 1.058 102 I HN 0.432 nan 8.210 nan 0.000 0.410 103 E N 0.310 120.496 120.200 -0.023 0.000 2.153 103 E HA -0.246 4.104 4.350 0.000 0.000 0.194 103 E C 2.224 178.833 176.600 0.015 0.000 0.988 103 E CA 0.727 57.131 56.400 0.008 0.000 0.811 103 E CB -0.136 29.543 29.700 -0.035 0.000 0.746 103 E HN 0.378 nan 8.360 nan 0.000 0.466 104 R N 1.007 121.500 120.500 -0.012 0.000 2.066 104 R HA -0.138 4.202 4.340 0.000 0.000 0.232 104 R C 1.170 177.437 176.300 -0.055 0.000 1.131 104 R CA 1.659 57.745 56.100 -0.023 0.000 0.955 104 R CB 0.130 30.419 30.300 -0.019 0.000 0.851 104 R HN 0.061 nan 8.270 nan 0.000 0.432 105 D N -1.012 119.322 120.400 -0.110 0.000 2.333 105 D HA -0.033 4.607 4.640 0.000 0.000 0.208 105 D C 0.721 176.725 176.300 -0.495 0.000 0.984 105 D CA 0.798 54.611 54.000 -0.310 0.000 0.873 105 D CB 0.279 40.817 40.800 -0.436 0.000 0.935 105 D HN 0.244 nan 8.370 nan 0.000 0.521 106 F N -0.895 119.077 119.950 0.037 0.000 2.767 106 F HA 0.305 4.832 4.527 0.000 0.000 0.323 106 F C 1.929 177.759 175.800 0.050 0.000 1.091 106 F CA 0.207 58.253 58.000 0.077 0.000 1.192 106 F CB 1.102 40.192 39.000 0.151 0.000 1.056 106 F HN 0.020 nan 8.300 nan 0.000 0.571 107 G N 0.526 109.415 108.800 0.148 0.000 2.420 107 G HA2 -0.229 3.732 3.960 0.000 0.000 0.221 107 G HA3 -0.229 3.732 3.960 0.000 0.000 0.221 107 G C 0.312 175.255 174.900 0.071 0.000 1.117 107 G CA 0.222 45.374 45.100 0.088 0.000 0.657 107 G HN 0.809 nan 8.290 nan 0.000 0.512 108 S N -1.952 113.810 115.700 0.103 0.000 2.615 108 S HA 0.612 5.082 4.470 0.000 0.000 0.268 108 S C 0.636 175.265 174.600 0.048 0.000 1.146 108 S CA 0.312 58.537 58.200 0.041 0.000 0.818 108 S CB 1.479 64.686 63.200 0.012 0.000 1.111 108 S HN 1.055 nan 8.310 nan 0.000 0.465 109 V N 1.357 121.252 119.914 -0.032 0.000 2.407 109 V HA -0.139 3.981 4.120 0.000 0.000 0.248 109 V C 2.048 178.101 176.094 -0.068 0.000 1.055 109 V CA 2.293 64.556 62.300 -0.062 0.000 1.049 109 V CB -0.876 30.843 31.823 -0.174 0.000 0.662 109 V HN 0.895 nan 8.190 nan 0.000 0.455 110 D N -0.033 120.313 120.400 -0.089 0.000 2.117 110 D HA -0.146 4.494 4.640 0.000 0.000 0.197 110 D C 2.069 178.323 176.300 -0.077 0.000 0.987 110 D CA 1.007 54.938 54.000 -0.116 0.000 0.829 110 D CB -0.314 40.435 40.800 -0.085 0.000 0.961 110 D HN 0.370 nan 8.370 nan 0.000 0.460 111 N N 0.405 119.106 118.700 0.002 0.000 2.084 111 N HA -0.146 4.594 4.740 0.000 0.000 0.190 111 N C 1.777 177.295 175.510 0.012 0.000 1.030 111 N CA 0.461 53.543 53.050 0.053 0.000 0.849 111 N CB -0.403 38.172 38.487 0.147 0.000 1.012 111 N HN 0.156 nan 8.380 nan 0.000 0.423 112 F N 2.430 122.270 119.950 -0.182 0.000 2.069 112 F HA -0.137 4.390 4.527 0.000 0.000 0.298 112 F C 2.162 177.813 175.800 -0.248 0.000 1.113 112 F CA 1.523 59.220 58.000 -0.504 0.000 1.214 112 F CB -0.375 38.287 39.000 -0.564 0.000 0.978 112 F HN -0.118 nan 8.300 nan 0.000 0.474 113 K N 0.304 120.325 120.400 -0.633 0.000 2.063 113 K HA -0.181 4.140 4.320 0.000 0.000 0.208 113 K C 2.335 178.843 176.600 -0.154 0.000 1.048 113 K CA 1.407 57.327 56.287 -0.611 0.000 0.928 113 K CB -0.691 31.357 32.500 -0.753 0.000 0.713 113 K HN 0.404 nan 8.250 nan 0.000 0.442 114 A N 1.306 124.049 122.820 -0.127 0.000 1.902 114 A HA -0.215 4.105 4.320 0.000 0.000 0.217 114 A C 2.043 179.623 177.584 -0.007 0.000 1.181 114 A CA 1.732 53.754 52.037 -0.025 0.000 0.623 114 A CB -0.391 18.599 19.000 -0.017 0.000 0.818 114 A HN 0.226 nan 8.150 nan 0.000 0.443 115 E N -0.958 119.216 120.200 -0.044 0.000 2.072 115 E HA -0.131 4.220 4.350 0.000 0.000 0.191 115 E C 1.613 178.217 176.600 0.007 0.000 0.985 115 E CA 1.190 57.594 56.400 0.007 0.000 0.801 115 E CB -0.418 29.311 29.700 0.050 0.000 0.750 115 E HN 0.581 nan 8.360 nan 0.000 0.452 116 F N 1.314 121.124 119.950 -0.233 0.000 2.146 116 F HA -0.088 4.439 4.527 0.000 0.000 0.298 116 F C 1.980 177.737 175.800 -0.072 0.000 1.096 116 F CA 1.622 59.528 58.000 -0.156 0.000 1.275 116 F CB -0.024 38.826 39.000 -0.250 0.000 1.008 116 F HN 0.037 nan 8.300 nan 0.000 0.480 117 E N 0.061 120.352 120.200 0.151 0.000 2.077 117 E HA -0.286 4.064 4.350 0.000 0.000 0.193 117 E C 2.150 178.704 176.600 -0.077 0.000 0.989 117 E CA 1.451 57.878 56.400 0.045 0.000 0.800 117 E CB -0.220 29.570 29.700 0.150 0.000 0.746 117 E HN 0.377 nan 8.360 nan 0.000 0.452 118 K N 0.785 121.157 120.400 -0.047 0.000 2.026 118 K HA -0.144 4.176 4.320 0.000 0.000 0.208 118 K C 2.122 178.665 176.600 -0.094 0.000 1.048 118 K CA 1.257 57.514 56.287 -0.051 0.000 0.929 118 K CB -0.110 32.383 32.500 -0.012 0.000 0.713 118 K HN 0.081 nan 8.250 nan 0.000 0.439 119 A N 0.899 123.637 122.820 -0.138 0.000 1.902 119 A HA -0.078 4.242 4.320 0.000 0.000 0.217 119 A C 2.323 179.755 177.584 -0.253 0.000 1.181 119 A CA 1.834 53.770 52.037 -0.167 0.000 0.623 119 A CB -0.828 18.065 19.000 -0.179 0.000 0.818 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 A N -0.330 122.249 122.820 -0.402 0.000 1.930 120 A HA 0.228 4.549 4.320 0.000 0.000 0.217 120 A C 2.437 179.863 177.584 -0.264 0.000 1.175 120 A CA 1.903 53.686 52.037 -0.423 0.000 0.627 120 A CB -0.829 17.834 19.000 -0.563 0.000 0.815 120 A HN 1.007 nan 8.150 nan 0.000 0.443 121 A N 0.056 122.758 122.820 -0.196 0.000 1.970 121 A HA 0.035 4.356 4.320 0.000 0.000 0.216 121 A C 2.309 179.848 177.584 -0.076 0.000 1.170 121 A CA 1.804 53.761 52.037 -0.132 0.000 0.645 121 A CB -0.635 18.307 19.000 -0.097 0.000 0.816 121 A HN 0.920 nan 8.150 nan 0.000 0.447 122 S N -0.858 114.802 115.700 -0.066 0.000 2.558 122 S HA 0.097 4.567 4.470 0.000 0.000 0.217 122 S C 0.973 175.579 174.600 0.010 0.000 0.975 122 S CA 0.051 58.241 58.200 -0.016 0.000 0.912 122 S CB -0.274 62.913 63.200 -0.021 0.000 0.776 122 S HN 0.375 nan 8.310 nan 0.000 0.526 123 R N 1.895 122.372 120.500 -0.038 0.000 2.345 123 R HA 0.285 4.625 4.340 0.000 0.000 0.331 123 R C -1.007 175.296 176.300 0.004 0.000 1.067 123 R CA -1.282 54.800 56.100 -0.029 0.000 0.962 123 R CB -1.465 28.775 30.300 -0.101 0.000 0.987 123 R HN 0.285 nan 8.270 nan 0.000 0.451 124 F N 5.197 125.086 119.950 -0.101 0.000 2.438 124 F HA 0.483 5.010 4.527 0.000 0.000 0.356 124 F C 1.208 176.923 175.800 -0.141 0.000 1.099 124 F CA 1.334 59.270 58.000 -0.105 0.000 1.185 124 F CB 0.688 39.641 39.000 -0.079 0.000 1.115 124 F HN 0.888 nan 8.300 nan 0.000 0.526 125 G N 3.267 111.638 108.800 -0.715 0.000 2.499 125 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 125 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 125 G C -0.814 173.762 174.900 -0.540 0.000 1.251 125 G CA -0.452 44.284 45.100 -0.607 0.000 0.917 125 G HN 0.815 nan 8.290 nan 0.000 0.580 126 S N 0.501 115.803 115.700 -0.664 0.000 2.562 126 S HA 0.795 5.265 4.470 0.000 0.000 0.275 126 S C 0.724 174.945 174.600 -0.631 0.000 1.281 126 S CA 0.825 58.398 58.200 -1.044 0.000 1.045 126 S CB 1.168 63.136 63.200 -2.053 0.000 0.962 126 S HN 2.202 nan 8.310 nan 0.000 0.503 127 G N 0.763 109.287 108.800 -0.460 0.000 2.325 127 G HA2 0.472 4.432 3.960 0.000 0.000 0.295 127 G HA3 0.472 4.432 3.960 0.000 0.000 0.295 127 G C -2.591 172.235 174.900 -0.124 0.000 1.274 127 G CA -0.862 44.228 45.100 -0.018 0.000 0.857 127 G HN 0.553 nan 8.290 nan 0.000 0.499 128 W N -0.445 120.768 121.300 -0.145 0.000 3.033 128 W HA 0.770 5.430 4.660 0.000 0.000 0.336 128 W C 0.004 176.166 176.519 -0.595 0.000 1.173 128 W CA -0.270 56.781 57.345 -0.490 0.000 1.185 128 W CB 2.488 31.491 29.460 -0.762 0.000 1.425 128 W HN 0.949 nan 8.180 nan 0.000 0.536 129 A N 1.544 124.015 122.820 -0.582 0.000 2.331 129 A HA 0.906 5.227 4.320 0.000 0.000 0.320 129 A C -1.942 175.356 177.584 -0.477 0.000 1.138 129 A CA -0.555 51.154 52.037 -0.546 0.000 0.790 129 A CB 0.528 19.007 19.000 -0.869 0.000 1.206 129 A HN 0.618 nan 8.150 nan 0.000 0.470 130 W N 0.913 122.296 121.300 0.138 0.000 2.882 130 W HA 0.616 5.276 4.660 0.000 0.000 0.345 130 W C -0.785 176.007 176.519 0.454 0.000 1.125 130 W CA -0.747 56.788 57.345 0.317 0.000 1.167 130 W CB 1.785 31.340 29.460 0.158 0.000 1.431 130 W HN 0.518 nan 8.180 nan 0.000 0.543 131 L N 4.023 125.676 121.223 0.717 0.000 2.316 131 L HA 0.758 5.098 4.340 0.000 0.000 0.280 131 L C -0.598 176.517 176.870 0.408 0.000 1.006 131 L CA -0.920 54.271 54.840 0.584 0.000 0.836 131 L CB 0.385 42.751 42.059 0.513 0.000 1.221 131 L HN 0.344 nan 8.230 nan 0.000 0.418 132 V N 2.779 122.903 119.914 0.350 0.000 3.019 132 V HA 0.666 4.786 4.120 0.000 0.000 0.317 132 V C -0.829 175.415 176.094 0.251 0.000 1.094 132 V CA -0.989 61.449 62.300 0.229 0.000 1.000 132 V CB 1.907 33.819 31.823 0.147 0.000 1.060 132 V HN 0.711 nan 8.190 nan 0.000 0.443 133 L N 2.695 124.074 121.223 0.261 0.000 2.277 133 L HA 0.549 4.889 4.340 0.000 0.000 0.284 133 L C 0.036 177.028 176.870 0.203 0.000 1.028 133 L CA -0.137 54.871 54.840 0.280 0.000 0.835 133 L CB 0.774 43.060 42.059 0.379 0.000 1.215 133 L HN 0.764 nan 8.230 nan 0.000 0.425 134 K N 4.987 125.477 120.400 0.150 0.000 2.290 134 K HA 0.587 4.907 4.320 0.000 0.000 0.250 134 K C 0.775 177.420 176.600 0.075 0.000 1.092 134 K CA 0.174 56.522 56.287 0.101 0.000 1.006 134 K CB 0.651 33.202 32.500 0.085 0.000 1.549 134 K HN 0.903 nan 8.250 nan 0.000 0.436 135 G N 3.127 111.964 108.800 0.062 0.000 3.031 135 G HA2 -0.355 3.605 3.960 0.000 0.000 0.289 135 G HA3 -0.355 3.605 3.960 0.000 0.000 0.289 135 G C 0.274 175.195 174.900 0.035 0.000 1.393 135 G CA 0.419 45.539 45.100 0.033 0.000 1.010 135 G HN 0.691 nan 8.290 nan 0.000 0.579 136 D N 0.964 121.387 120.400 0.038 0.000 2.479 136 D HA 0.323 4.963 4.640 0.000 0.000 0.218 136 D C 0.564 176.905 176.300 0.067 0.000 1.177 136 D CA 0.509 54.534 54.000 0.042 0.000 0.830 136 D CB 0.697 41.508 40.800 0.019 0.000 1.014 136 D HN 0.653 nan 8.370 nan 0.000 0.503 137 K N 0.594 121.038 120.400 0.074 0.000 2.422 137 K HA 0.480 4.800 4.320 0.000 0.000 0.251 137 K C -1.043 175.614 176.600 0.094 0.000 0.933 137 K CA -0.748 55.573 56.287 0.058 0.000 0.798 137 K CB 2.260 34.763 32.500 0.005 0.000 1.238 137 K HN -0.104 nan 8.250 nan 0.000 0.428 138 L N 2.522 123.789 121.223 0.074 0.000 2.375 138 L HA 0.703 5.043 4.340 0.000 0.000 0.271 138 L C -0.200 176.754 176.870 0.140 0.000 1.107 138 L CA -0.511 54.422 54.840 0.156 0.000 0.806 138 L CB 1.580 43.754 42.059 0.192 0.000 1.146 138 L HN 0.816 nan 8.230 nan 0.000 0.447 139 A N 2.401 125.417 122.820 0.326 0.000 2.594 139 A HA 0.719 5.040 4.320 0.000 0.000 0.295 139 A C -1.372 176.525 177.584 0.523 0.000 1.071 139 A CA -0.468 51.804 52.037 0.392 0.000 0.685 139 A CB 1.803 20.935 19.000 0.220 0.000 1.285 139 A HN 0.313 nan 8.150 nan 0.000 0.405 140 V N 1.815 122.058 119.914 0.549 0.000 2.394 140 V HA 0.651 4.771 4.120 0.000 0.000 0.282 140 V C 0.041 176.321 176.094 0.311 0.000 1.031 140 V CA 0.028 62.608 62.300 0.468 0.000 0.881 140 V CB 1.103 33.183 31.823 0.429 0.000 0.982 140 V HN 1.437 nan 8.190 nan 0.000 0.451 141 V N 2.410 122.505 119.914 0.302 0.000 3.181 141 V HA 1.024 5.144 4.120 0.000 0.000 0.308 141 V C -0.522 175.741 176.094 0.280 0.000 1.214 141 V CA -0.532 61.913 62.300 0.241 0.000 1.053 141 V CB 2.281 34.235 31.823 0.219 0.000 1.069 141 V HN 0.921 nan 8.190 nan 0.000 0.441 142 S N 0.392 116.232 115.700 0.234 0.000 2.595 142 S HA 0.948 5.418 4.470 0.000 0.000 0.281 142 S C -0.434 174.333 174.600 0.278 0.000 1.117 142 S CA 0.001 58.344 58.200 0.238 0.000 0.873 142 S CB 1.918 65.145 63.200 0.044 0.000 1.108 142 S HN 2.136 nan 8.310 nan 0.000 0.477 143 T N -1.117 113.652 114.554 0.358 0.000 2.901 143 T HA 0.872 5.222 4.350 0.000 0.000 0.293 143 T C -0.115 174.733 174.700 0.248 0.000 1.084 143 T CA -0.728 61.554 62.100 0.303 0.000 1.008 143 T CB 1.221 70.319 68.868 0.383 0.000 1.170 143 T HN 1.371 nan 8.240 nan 0.000 0.509 144 A N 1.712 124.641 122.820 0.182 0.000 2.293 144 A HA 0.729 5.050 4.320 0.000 0.000 0.302 144 A C 0.903 178.619 177.584 0.218 0.000 1.119 144 A CA -0.573 51.541 52.037 0.128 0.000 0.823 144 A CB -0.373 18.666 19.000 0.066 0.000 1.097 144 A HN 1.035 nan 8.150 nan 0.000 0.491 145 N N -0.008 118.794 118.700 0.170 0.000 1.211 145 N HA -0.215 4.525 4.740 0.000 0.000 0.135 145 N C 0.190 176.180 175.510 0.800 0.000 0.603 145 N CA 1.884 55.192 53.050 0.430 0.000 0.964 145 N CB -0.627 38.044 38.487 0.307 0.000 1.307 145 N HN 0.744 nan 8.380 nan 0.000 0.501 146 Q N 1.963 122.071 119.800 0.515 0.000 2.175 146 Q HA 0.263 4.603 4.340 0.000 0.000 0.225 146 Q C -0.874 175.186 176.000 0.099 0.000 0.837 146 Q CA 0.040 56.018 55.803 0.290 0.000 1.032 146 Q CB -0.033 28.723 28.738 0.031 0.000 1.137 146 Q HN 0.412 nan 8.270 nan 0.000 0.483 147 D N 0.854 121.348 120.400 0.156 0.000 2.362 147 D HA 0.140 4.780 4.640 0.000 0.000 0.242 147 D C -0.126 176.165 176.300 -0.015 0.000 1.132 147 D CA 0.347 54.380 54.000 0.054 0.000 0.907 147 D CB 1.121 41.970 40.800 0.081 0.000 1.195 147 D HN -0.100 nan 8.370 nan 0.000 0.429 148 S N 0.395 115.996 115.700 -0.164 0.000 2.548 148 S HA 0.434 4.904 4.470 0.000 0.000 0.286 148 S C -2.139 172.212 174.600 -0.415 0.000 1.098 148 S CA -1.619 56.325 58.200 -0.425 0.000 0.930 148 S CB 1.899 64.813 63.200 -0.478 0.000 1.070 148 S HN 0.097 nan 8.310 nan 0.000 0.480 149 P HA -0.039 nan 4.420 nan 0.000 0.225 149 P C 1.349 178.495 177.300 -0.257 0.000 1.148 149 P CA 0.762 63.633 63.100 -0.382 0.000 0.779 149 P CB -0.007 31.421 31.700 -0.453 0.000 0.780 150 L N -1.501 119.545 121.223 -0.295 0.000 2.362 150 L HA -0.006 4.334 4.340 0.000 0.000 0.219 150 L C 2.578 179.381 176.870 -0.112 0.000 1.134 150 L CA 0.941 55.682 54.840 -0.164 0.000 0.807 150 L CB -0.719 41.241 42.059 -0.165 0.000 0.927 150 L HN -0.049 nan 8.230 nan 0.000 0.447 151 M N -0.756 118.767 119.600 -0.128 0.000 2.492 151 M HA 0.142 4.622 4.480 0.000 0.000 0.262 151 M C 0.962 177.229 176.300 -0.054 0.000 1.090 151 M CA 0.587 55.839 55.300 -0.080 0.000 1.110 151 M CB -0.072 32.481 32.600 -0.078 0.000 1.407 151 M HN 0.307 nan 8.290 nan 0.000 0.470 152 G N 0.580 109.345 108.800 -0.058 0.000 2.662 152 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 152 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 152 G C -0.103 174.781 174.900 -0.026 0.000 1.271 152 G CA -0.569 44.510 45.100 -0.034 0.000 0.816 152 G HN 0.391 nan 8.290 nan 0.000 0.608 153 E N 0.261 120.454 120.200 -0.012 0.000 2.106 153 E HA -0.074 4.276 4.350 0.000 0.000 0.192 153 E C 2.941 179.542 176.600 0.002 0.000 0.984 153 E CA 1.368 57.767 56.400 -0.002 0.000 0.806 153 E CB -0.103 29.600 29.700 0.006 0.000 0.750 153 E HN 0.859 nan 8.360 nan 0.000 0.458 154 A N 1.260 124.080 122.820 0.001 0.000 1.917 154 A HA -0.201 4.119 4.320 0.000 0.000 0.219 154 A C 2.130 179.716 177.584 0.003 0.000 1.182 154 A CA 1.334 53.373 52.037 0.003 0.000 0.633 154 A CB -0.453 18.549 19.000 0.002 0.000 0.819 154 A HN 0.143 nan 8.150 nan 0.000 0.448 155 I N -0.683 119.886 120.570 -0.002 0.000 2.512 155 I HA -0.100 4.070 4.170 0.000 0.000 0.247 155 I C 2.598 178.719 176.117 0.005 0.000 1.094 155 I CA 1.351 62.651 61.300 -0.000 0.000 1.427 155 I CB -0.113 37.881 38.000 -0.009 0.000 1.149 155 I HN 0.457 nan 8.210 nan 0.000 0.438 156 S N -0.017 115.681 115.700 -0.003 0.000 2.524 156 S HA 0.217 4.687 4.470 0.000 0.000 0.216 156 S C 1.662 176.277 174.600 0.024 0.000 0.987 156 S CA 0.466 58.671 58.200 0.009 0.000 0.909 156 S CB 0.654 63.840 63.200 -0.022 0.000 0.781 156 S HN 0.592 nan 8.310 nan 0.000 0.521 157 G N 0.518 109.328 108.800 0.017 0.000 2.179 157 G HA2 0.044 4.004 3.960 0.000 0.000 0.260 157 G HA3 0.044 4.004 3.960 0.000 0.000 0.260 157 G C 0.157 175.074 174.900 0.029 0.000 0.977 157 G CA -0.040 45.076 45.100 0.027 0.000 0.641 157 G HN 1.489 nan 8.290 nan 0.000 0.533 158 A N -1.216 121.612 122.820 0.013 0.000 2.593 158 A HA 1.069 5.389 4.320 0.000 0.000 0.290 158 A C -0.073 177.495 177.584 -0.026 0.000 1.126 158 A CA 0.607 52.649 52.037 0.010 0.000 0.695 158 A CB 1.410 20.424 19.000 0.024 0.000 1.290 158 A HN 2.023 nan 8.150 nan 0.000 0.414 159 S N -1.185 114.502 115.700 -0.020 0.000 2.625 159 S HA 0.965 5.435 4.470 0.000 0.000 0.271 159 S C -0.159 174.433 174.600 -0.014 0.000 1.161 159 S CA -0.043 58.138 58.200 -0.031 0.000 0.820 159 S CB 1.012 64.209 63.200 -0.005 0.000 1.137 159 S HN 2.858 nan 8.310 nan 0.000 0.470 160 G N -0.090 108.709 108.800 -0.002 0.000 2.392 160 G HA2 0.304 4.264 3.960 0.000 0.000 0.677 160 G HA3 0.304 4.264 3.960 0.000 0.000 0.677 160 G C -1.481 173.461 174.900 0.071 0.000 1.334 160 G CA -0.761 44.372 45.100 0.055 0.000 0.961 160 G HN 1.456 nan 8.290 nan 0.000 0.616 161 F N 2.411 122.351 119.950 -0.016 0.000 2.411 161 F HA 0.648 5.175 4.527 0.000 0.000 0.355 161 F C -1.935 173.872 175.800 0.012 0.000 1.117 161 F CA -2.731 55.256 58.000 -0.022 0.000 1.139 161 F CB 1.584 40.591 39.000 0.011 0.000 1.120 161 F HN 0.227 nan 8.300 nan 0.000 0.493 162 P HA 0.045 nan 4.420 nan 0.000 0.266 162 P C 0.443 177.438 177.300 -0.508 0.000 1.215 162 P CA 0.174 63.002 63.100 -0.453 0.000 0.763 162 P CB 0.545 31.954 31.700 -0.486 0.000 0.806 163 I N 2.571 123.089 120.570 -0.087 0.000 2.927 163 I HA 0.209 4.379 4.170 0.000 0.000 0.268 163 I C 1.032 177.212 176.117 0.105 0.000 1.153 163 I CA 1.375 62.694 61.300 0.032 0.000 1.459 163 I CB -0.356 37.757 38.000 0.188 0.000 1.149 163 I HN 0.380 nan 8.210 nan 0.000 0.443 164 M N 0.125 119.851 119.600 0.210 0.000 2.562 164 M HA 0.541 5.021 4.480 0.000 0.000 0.281 164 M C -1.836 174.700 176.300 0.394 0.000 1.195 164 M CA -0.286 55.158 55.300 0.241 0.000 0.888 164 M CB 2.087 34.769 32.600 0.135 0.000 1.731 164 M HN 0.045 nan 8.290 nan 0.000 0.493 165 G N 2.275 111.282 108.800 0.344 0.000 2.690 165 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 165 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 165 G C -2.702 172.267 174.900 0.115 0.000 1.399 165 G CA -0.628 44.559 45.100 0.145 0.000 0.890 165 G HN 0.734 nan 8.290 nan 0.000 0.485 166 L N 0.864 121.977 121.223 -0.183 0.000 2.356 166 L HA 0.598 4.938 4.340 0.000 0.000 0.277 166 L C -0.940 175.442 176.870 -0.812 0.000 0.996 166 L CA -0.862 53.671 54.840 -0.513 0.000 0.822 166 L CB 1.953 43.540 42.059 -0.787 0.000 1.256 166 L HN 0.472 nan 8.230 nan 0.000 0.413 167 D N 3.315 122.893 120.400 -1.370 0.000 2.339 167 D HA 0.180 4.821 4.640 0.000 0.000 0.256 167 D C 0.575 176.341 176.300 -0.889 0.000 1.214 167 D CA 0.079 52.897 54.000 -1.970 0.000 0.877 167 D CB 1.204 40.704 40.800 -2.166 0.000 1.111 167 D HN 0.402 nan 8.370 nan 0.000 0.478 168 V N 1.613 121.095 119.914 -0.720 0.000 3.121 168 V HA 0.381 4.502 4.120 0.000 0.000 0.344 168 V C 0.218 176.173 176.094 -0.232 0.000 1.390 168 V CA -1.019 61.095 62.300 -0.310 0.000 1.177 168 V CB -1.127 30.525 31.823 -0.286 0.000 1.163 168 V HN 0.263 nan 8.190 nan 0.000 0.484 169 W N 1.475 122.353 121.300 -0.704 0.000 2.158 169 W HA 0.351 5.012 4.660 0.000 0.000 0.339 169 W C 1.583 177.590 176.519 -0.853 0.000 1.294 169 W CA 0.022 56.917 57.345 -0.750 0.000 1.231 169 W CB 0.503 29.312 29.460 -1.085 0.000 1.143 169 W HN 0.243 nan 8.180 nan 0.000 0.571 170 E N 0.353 120.191 120.200 -0.604 0.000 2.204 170 E HA -0.272 4.078 4.350 0.000 0.000 0.195 170 E C 1.950 178.054 176.600 -0.828 0.000 0.990 170 E CA 1.517 57.354 56.400 -0.938 0.000 0.821 170 E CB -0.243 29.079 29.700 -0.630 0.000 0.750 170 E HN 0.634 nan 8.360 nan 0.000 0.477 171 H N -0.753 118.040 119.070 -0.461 0.000 2.518 171 H HA 0.107 4.663 4.556 0.000 0.000 0.289 171 H C 1.740 176.725 175.328 -0.570 0.000 1.051 171 H CA 0.795 56.570 56.048 -0.454 0.000 1.280 171 H CB 0.011 29.451 29.762 -0.538 0.000 1.380 171 H HN 0.109 nan 8.280 nan 0.000 0.566 172 A N 0.862 123.326 122.820 -0.593 0.000 2.167 172 A HA -0.032 4.288 4.320 0.000 0.000 0.214 172 A C 1.192 178.493 177.584 -0.472 0.000 1.151 172 A CA 0.709 52.466 52.037 -0.465 0.000 0.735 172 A CB -0.529 18.213 19.000 -0.430 0.000 0.802 172 A HN 0.765 nan 8.150 nan 0.000 0.467 173 Y N -7.366 112.612 120.300 -0.536 0.000 2.795 173 Y HA 0.387 4.937 4.550 0.000 0.000 0.274 173 Y C 1.132 176.991 175.900 -0.067 0.000 1.035 173 Y CA -0.914 56.912 58.100 -0.456 0.000 1.252 173 Y CB -0.486 37.224 38.460 -1.250 0.000 1.399 173 Y HN 0.000 nan 8.280 nan 0.000 0.579 174 Y N 1.526 121.584 120.300 -0.403 0.000 2.242 174 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 174 Y C 2.029 177.898 175.900 -0.051 0.000 1.137 174 Y CA 1.905 59.881 58.100 -0.207 0.000 1.181 174 Y CB -0.060 38.222 38.460 -0.297 0.000 0.989 174 Y HN 0.232 nan 8.280 nan 0.000 0.527 175 L N -0.120 121.117 121.223 0.023 0.000 2.079 175 L HA -0.257 4.083 4.340 0.000 0.000 0.210 175 L C 2.419 179.239 176.870 -0.084 0.000 1.081 175 L CA 1.996 56.831 54.840 -0.008 0.000 0.752 175 L CB -0.386 41.685 42.059 0.020 0.000 0.896 175 L HN 0.161 nan 8.230 nan 0.000 0.433 176 K N -0.410 119.929 120.400 -0.102 0.000 2.214 176 K HA 0.005 4.325 4.320 0.000 0.000 0.201 176 K C 1.669 178.013 176.600 -0.427 0.000 1.049 176 K CA 0.563 56.669 56.287 -0.303 0.000 0.978 176 K CB 0.191 32.412 32.500 -0.465 0.000 0.842 176 K HN 0.088 nan 8.250 nan 0.000 0.474 177 F N 1.520 121.440 119.950 -0.049 0.000 2.721 177 F HA 0.224 4.752 4.527 0.000 0.000 0.301 177 F C 0.721 176.418 175.800 -0.172 0.000 1.096 177 F CA -0.485 57.488 58.000 -0.045 0.000 1.308 177 F CB 0.194 39.219 39.000 0.041 0.000 1.086 177 F HN 0.006 nan 8.300 nan 0.000 0.587 178 Q N 0.861 120.478 119.800 -0.305 0.000 1.918 178 Q HA -0.362 3.978 4.340 0.000 0.000 0.390 178 Q C 1.584 177.313 176.000 -0.452 0.000 0.761 178 Q CA 2.037 57.244 55.803 -0.993 0.000 0.885 178 Q CB -1.344 27.050 28.738 -0.574 0.000 3.219 178 Q HN 0.449 nan 8.270 nan 0.000 0.778 179 N N 0.986 119.606 118.700 -0.133 0.000 2.494 179 N HA -0.104 4.637 4.740 0.000 0.000 0.182 179 N C -0.160 175.414 175.510 0.107 0.000 1.076 179 N CA 0.834 53.970 53.050 0.144 0.000 0.908 179 N CB -0.054 38.503 38.487 0.116 0.000 0.967 179 N HN 0.361 nan 8.380 nan 0.000 0.449 180 R N 1.583 122.125 120.500 0.071 0.000 4.154 180 R HA 0.146 4.487 4.340 0.000 0.000 0.186 180 R C 1.291 177.518 176.300 -0.122 0.000 1.750 180 R CA -0.220 55.898 56.100 0.029 0.000 1.431 180 R CB 0.029 30.390 30.300 0.101 0.000 1.383 180 R HN 0.265 nan 8.270 nan 0.000 0.788 181 R N 1.713 122.042 120.500 -0.285 0.000 2.105 181 R HA -0.109 4.231 4.340 0.000 0.000 0.239 181 R C -0.865 175.206 176.300 -0.383 0.000 1.135 181 R CA 1.341 57.045 56.100 -0.661 0.000 0.967 181 R CB -0.519 29.427 30.300 -0.590 0.000 0.861 181 R HN 0.240 nan 8.270 nan 0.000 0.442 182 P HA -0.117 nan 4.420 nan 0.000 0.216 182 P C 0.296 177.528 177.300 -0.114 0.000 1.150 182 P CA 1.369 64.390 63.100 -0.131 0.000 0.837 182 P CB -0.027 31.637 31.700 -0.060 0.000 0.786 183 D N -2.026 118.326 120.400 -0.081 0.000 2.144 183 D HA -0.179 4.461 4.640 0.000 0.000 0.200 183 D C 1.829 178.005 176.300 -0.206 0.000 0.978 183 D CA 1.042 55.044 54.000 0.005 0.000 0.833 183 D CB -1.003 39.938 40.800 0.234 0.000 0.961 183 D HN 0.217 nan 8.370 nan 0.000 0.470 184 Y N 1.502 121.311 120.300 -0.818 0.000 2.145 184 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 184 Y C 2.081 177.689 175.900 -0.486 0.000 1.145 184 Y CA 1.195 58.563 58.100 -1.219 0.000 1.148 184 Y CB -0.473 37.162 38.460 -1.374 0.000 0.981 184 Y HN -0.102 nan 8.280 nan 0.000 0.507 185 I N 0.360 120.621 120.570 -0.515 0.000 2.226 185 I HA -0.325 3.846 4.170 0.000 0.000 0.245 185 I C 2.351 178.268 176.117 -0.333 0.000 1.100 185 I CA 1.688 62.699 61.300 -0.481 0.000 1.374 185 I CB -0.408 37.411 38.000 -0.302 0.000 1.057 185 I HN 0.186 nan 8.210 nan 0.000 0.413 186 K N 0.257 120.577 120.400 -0.132 0.000 2.097 186 K HA -0.204 4.116 4.320 0.000 0.000 0.205 186 K C 2.054 178.679 176.600 0.042 0.000 1.050 186 K CA 1.167 57.492 56.287 0.064 0.000 0.938 186 K CB -0.108 32.467 32.500 0.125 0.000 0.718 186 K HN 0.082 nan 8.250 nan 0.000 0.442 187 E N 0.712 120.918 120.200 0.011 0.000 2.153 187 E HA -0.173 4.177 4.350 0.000 0.000 0.194 187 E C 1.504 178.051 176.600 -0.088 0.000 0.988 187 E CA 0.776 57.226 56.400 0.084 0.000 0.811 187 E CB -0.231 29.672 29.700 0.339 0.000 0.746 187 E HN 0.216 nan 8.360 nan 0.000 0.466 188 F N -0.725 119.001 119.950 -0.373 0.000 2.161 188 F HA -0.169 4.359 4.527 0.000 0.000 0.300 188 F C 1.379 176.863 175.800 -0.526 0.000 1.089 188 F CA 1.445 59.120 58.000 -0.542 0.000 1.282 188 F CB -0.581 38.013 39.000 -0.676 0.000 1.010 188 F HN 0.122 nan 8.300 nan 0.000 0.485 189 W N 0.640 121.732 121.300 -0.346 0.000 2.421 189 W HA -0.187 4.473 4.660 0.000 0.000 0.270 189 W C 2.023 178.287 176.519 -0.424 0.000 1.233 189 W CA 0.610 57.714 57.345 -0.402 0.000 1.226 189 W CB -0.492 28.874 29.460 -0.156 0.000 1.121 189 W HN -0.026 nan 8.180 nan 0.000 0.579 190 N N 0.054 118.570 118.700 -0.307 0.000 2.446 190 N HA -0.073 4.667 4.740 0.000 0.000 0.179 190 N C 1.396 176.585 175.510 -0.534 0.000 1.054 190 N CA 1.586 54.347 53.050 -0.482 0.000 0.905 190 N CB 0.060 37.928 38.487 -1.032 0.000 0.973 190 N HN 0.221 nan 8.380 nan 0.000 0.448 191 V N -2.717 116.814 119.914 -0.639 0.000 3.346 191 V HA 0.298 4.418 4.120 0.000 0.000 0.309 191 V C 0.519 176.207 176.094 -0.677 0.000 1.457 191 V CA -0.362 61.578 62.300 -0.601 0.000 1.069 191 V CB -0.050 31.358 31.823 -0.693 0.000 0.944 191 V HN -0.265 nan 8.190 nan 0.000 0.449 192 V N 3.041 122.399 119.914 -0.926 0.000 2.529 192 V HA 0.188 4.308 4.120 0.000 0.000 0.292 192 V C 0.714 176.295 176.094 -0.855 0.000 1.028 192 V CA 0.264 61.901 62.300 -1.106 0.000 1.074 192 V CB 0.612 31.497 31.823 -1.563 0.000 0.958 192 V HN 0.597 nan 8.190 nan 0.000 0.481 193 N N 4.167 122.526 118.700 -0.568 0.000 2.508 193 N HA 0.098 4.838 4.740 0.000 0.000 0.253 193 N C 0.582 175.931 175.510 -0.268 0.000 1.145 193 N CA -0.106 52.754 53.050 -0.317 0.000 0.973 193 N CB 0.214 38.619 38.487 -0.136 0.000 1.305 193 N HN 0.724 nan 8.380 nan 0.000 0.506 194 W N 1.675 122.941 121.300 -0.057 0.000 2.425 194 W HA -0.080 4.580 4.660 0.000 0.000 0.277 194 W C 1.467 177.981 176.519 -0.009 0.000 1.231 194 W CA -0.140 57.181 57.345 -0.040 0.000 1.248 194 W CB 0.345 29.770 29.460 -0.058 0.000 1.117 194 W HN 0.420 nan 8.180 nan 0.000 0.568 195 D N 0.201 120.715 120.400 0.191 0.000 2.097 195 D HA -0.202 4.439 4.640 0.000 0.000 0.195 195 D C 1.823 178.199 176.300 0.127 0.000 0.989 195 D CA 1.599 55.682 54.000 0.139 0.000 0.827 195 D CB -0.560 40.298 40.800 0.096 0.000 0.966 195 D HN 0.137 nan 8.370 nan 0.000 0.456 196 E N 0.988 121.245 120.200 0.095 0.000 2.106 196 E HA -0.071 4.279 4.350 0.000 0.000 0.192 196 E C 1.884 178.559 176.600 0.125 0.000 0.984 196 E CA 1.305 57.761 56.400 0.095 0.000 0.806 196 E CB -0.324 29.415 29.700 0.065 0.000 0.750 196 E HN 0.152 nan 8.360 nan 0.000 0.458 197 A N 0.821 123.717 122.820 0.128 0.000 1.877 197 A HA -0.086 4.234 4.320 0.000 0.000 0.216 197 A C 2.456 180.185 177.584 0.241 0.000 1.186 197 A CA 2.233 54.376 52.037 0.177 0.000 0.620 197 A CB -1.087 18.043 19.000 0.217 0.000 0.822 197 A HN 0.383 nan 8.150 nan 0.000 0.443 198 A N -0.218 122.744 122.820 0.237 0.000 1.902 198 A HA 0.168 4.488 4.320 0.000 0.000 0.217 198 A C 2.511 180.252 177.584 0.261 0.000 1.181 198 A CA 2.095 54.280 52.037 0.247 0.000 0.623 198 A CB -1.027 18.083 19.000 0.183 0.000 0.818 198 A HN 1.069 nan 8.150 nan 0.000 0.443 199 A N 0.002 122.940 122.820 0.196 0.000 1.883 199 A HA -0.195 4.125 4.320 0.000 0.000 0.217 199 A C 2.251 179.954 177.584 0.198 0.000 1.186 199 A CA 1.628 53.764 52.037 0.165 0.000 0.624 199 A CB -0.495 18.583 19.000 0.130 0.000 0.822 199 A HN 0.562 nan 8.150 nan 0.000 0.444 200 R N -2.102 118.545 120.500 0.244 0.000 2.096 200 R HA -0.090 4.250 4.340 0.000 0.000 0.235 200 R C 1.979 178.536 176.300 0.428 0.000 1.127 200 R CA 1.441 57.743 56.100 0.337 0.000 0.968 200 R CB -0.477 29.989 30.300 0.277 0.000 0.861 200 R HN 0.578 nan 8.270 nan 0.000 0.440 201 F N 1.543 121.622 119.950 0.215 0.000 2.171 201 F HA -0.101 4.426 4.527 0.000 0.000 0.300 201 F C 2.189 178.063 175.800 0.124 0.000 1.090 201 F CA 1.105 59.216 58.000 0.185 0.000 1.293 201 F CB -0.301 38.779 39.000 0.133 0.000 1.013 201 F HN -0.038 nan 8.300 nan 0.000 0.486 202 A N 0.157 123.010 122.820 0.054 0.000 1.897 202 A HA 0.065 4.385 4.320 0.000 0.000 0.215 202 A C 2.412 179.939 177.584 -0.096 0.000 1.181 202 A CA 1.483 53.475 52.037 -0.076 0.000 0.620 202 A CB -1.449 17.571 19.000 0.033 0.000 0.821 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 A N -1.216 121.593 122.820 -0.018 0.000 1.898 203 A HA -0.006 4.314 4.320 0.000 0.000 0.216 203 A C 1.480 178.954 177.584 -0.184 0.000 1.181 203 A CA 1.793 53.793 52.037 -0.061 0.000 0.620 203 A CB -0.359 18.645 19.000 0.008 0.000 0.819 203 A HN 0.521 nan 8.150 nan 0.000 0.442 204 K N -2.388 117.883 120.400 -0.215 0.000 3.495 204 K HA -0.237 4.084 4.320 0.000 0.000 0.315 204 K C 0.301 176.366 176.600 -0.891 0.000 1.301 204 K CA 1.820 57.859 56.287 -0.412 0.000 0.985 204 K CB -1.118 31.211 32.500 -0.286 0.000 1.244 204 K HN 0.691 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.875 120.400 -0.875 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.814 56.287 -0.788 0.000 0.838 205 K CB 0.000 32.285 32.500 -0.357 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543