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 1vew_1_A 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 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 0.000 174.529 174.600 -0.118 0.000 1.055 1 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 2 Y N 1.948 122.245 120.300 -0.006 0.000 2.326 2 Y HA 0.654 5.203 4.550 -0.003 0.000 0.324 2 Y C 1.408 177.265 175.900 -0.072 0.000 1.291 2 Y CA -0.588 57.498 58.100 -0.023 0.000 1.348 2 Y CB 0.790 39.157 38.460 -0.155 0.000 1.294 2 Y HN 0.718 nan 8.280 nan 0.000 0.525 3 T N -1.047 113.590 114.554 0.138 0.000 2.901 3 T HA 0.535 4.883 4.350 -0.002 0.000 0.293 3 T C -1.214 173.484 174.700 -0.004 0.000 1.084 3 T CA -1.029 61.092 62.100 0.035 0.000 1.008 3 T CB 1.483 70.383 68.868 0.052 0.000 1.170 3 T HN 0.438 nan 8.240 nan 0.000 0.509 4 L N 3.378 124.561 121.223 -0.067 0.000 2.361 4 L HA 0.469 4.808 4.340 -0.002 0.000 0.278 4 L C -2.107 174.781 176.870 0.029 0.000 1.113 4 L CA -1.472 53.293 54.840 -0.125 0.000 0.849 4 L CB 0.019 41.944 42.059 -0.224 0.000 1.155 4 L HN 0.531 nan 8.230 nan 0.000 0.452 5 P HA 0.225 nan 4.420 nan 0.000 0.275 5 P C -1.112 176.306 177.300 0.197 0.000 1.228 5 P CA -0.469 62.745 63.100 0.189 0.000 0.786 5 P CB 0.914 32.782 31.700 0.279 0.000 0.927 6 S N 2.046 117.791 115.700 0.075 0.000 2.601 6 S HA 0.334 4.803 4.470 -0.002 0.000 0.271 6 S C 0.323 174.788 174.600 -0.224 0.000 1.305 6 S CA -0.813 57.372 58.200 -0.026 0.000 1.022 6 S CB 0.258 63.433 63.200 -0.042 0.000 0.940 6 S HN 0.234 nan 8.310 nan 0.000 0.525 7 L N 2.542 123.440 121.223 -0.541 0.000 2.467 7 L HA 0.336 4.674 4.340 -0.002 0.000 0.270 7 L C -1.366 175.118 176.870 -0.643 0.000 1.205 7 L CA -1.493 52.867 54.840 -0.800 0.000 0.828 7 L CB -0.263 41.096 42.059 -1.166 0.000 1.101 7 L HN 0.600 nan 8.230 nan 0.000 0.479 8 P HA 0.141 nan 4.420 nan 0.000 0.253 8 P C -1.533 175.573 177.300 -0.323 0.000 1.459 8 P CA 0.212 63.060 63.100 -0.419 0.000 0.908 8 P CB -0.087 31.491 31.700 -0.202 0.000 1.470 9 Y N -3.723 116.483 120.300 -0.156 0.000 2.779 9 Y HA 0.660 5.208 4.550 -0.003 0.000 0.340 9 Y C -0.660 175.101 175.900 -0.231 0.000 1.252 9 Y CA -2.287 55.729 58.100 -0.140 0.000 1.072 9 Y CB -0.130 38.272 38.460 -0.096 0.000 1.343 9 Y HN -0.077 nan 8.280 nan 0.000 0.450 10 A N -0.009 122.847 122.820 0.059 0.000 2.313 10 A HA 0.405 4.724 4.320 -0.002 0.000 0.261 10 A C -0.191 177.397 177.584 0.007 0.000 1.090 10 A CA -0.314 51.693 52.037 -0.050 0.000 0.807 10 A CB -0.228 18.792 19.000 0.033 0.000 1.055 10 A HN 0.822 nan 8.150 nan 0.000 0.492 11 Y N 0.076 120.433 120.300 0.095 0.000 2.352 11 Y HA -0.129 4.420 4.550 -0.001 0.000 0.292 11 Y C 1.744 177.717 175.900 0.122 0.000 1.136 11 Y CA 1.847 60.012 58.100 0.108 0.000 1.227 11 Y CB -0.014 38.487 38.460 0.068 0.000 0.991 11 Y HN 0.744 nan 8.280 nan 0.000 0.545 12 D N -1.154 119.377 120.400 0.218 0.000 2.342 12 D HA 0.143 4.782 4.640 -0.002 0.000 0.221 12 D C 1.630 177.982 176.300 0.088 0.000 1.101 12 D CA 0.596 54.683 54.000 0.145 0.000 0.837 12 D CB -0.300 40.566 40.800 0.109 0.000 0.938 12 D HN 0.193 nan 8.370 nan 0.000 0.508 13 A N 0.439 123.304 122.820 0.074 0.000 2.119 13 A HA 0.069 4.387 4.320 -0.002 0.000 0.217 13 A C 1.972 179.505 177.584 -0.085 0.000 1.153 13 A CA 0.447 52.477 52.037 -0.011 0.000 0.692 13 A CB -0.441 18.549 19.000 -0.016 0.000 0.799 13 A HN 0.336 nan 8.150 nan 0.000 0.458 14 L N -0.058 121.136 121.223 -0.049 0.000 2.700 14 L HA 0.154 4.492 4.340 -0.002 0.000 0.234 14 L C -0.029 176.878 176.870 0.062 0.000 1.156 14 L CA -0.339 54.480 54.840 -0.036 0.000 0.946 14 L CB -0.055 41.978 42.059 -0.042 0.000 1.216 14 L HN 0.219 nan 8.230 nan 0.000 0.493 15 E N 2.146 122.364 120.200 0.029 0.000 2.366 15 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 15 E C -1.705 174.787 176.600 -0.180 0.000 1.051 15 E CA -1.459 54.925 56.400 -0.027 0.000 0.884 15 E CB 1.010 30.710 29.700 0.000 0.000 1.006 15 E HN -0.039 nan 8.360 nan 0.000 0.417 16 P HA 0.105 nan 4.420 nan 0.000 0.254 16 P C 0.366 177.532 177.300 -0.223 0.000 1.494 16 P CA 0.256 63.209 63.100 -0.246 0.000 0.961 16 P CB 0.230 31.798 31.700 -0.220 0.000 1.493 17 H N -0.476 118.673 119.070 0.131 0.000 2.287 17 H HA 0.133 4.688 4.556 -0.002 0.000 0.309 17 H C 0.308 175.964 175.328 0.548 0.000 1.059 17 H CA 0.700 56.891 56.048 0.239 0.000 1.357 17 H CB -0.454 29.338 29.762 0.049 0.000 1.409 17 H HN 0.100 nan 8.280 nan 0.000 0.515 18 F N 3.389 123.535 119.950 0.327 0.000 2.420 18 F HA 0.154 4.679 4.527 -0.003 0.000 0.342 18 F C 0.542 176.483 175.800 0.236 0.000 1.113 18 F CA -2.086 56.127 58.000 0.356 0.000 1.059 18 F CB 0.807 40.024 39.000 0.363 0.000 1.128 18 F HN 0.135 nan 8.300 nan 0.000 0.475 19 D N 2.826 123.439 120.400 0.356 0.000 2.372 19 D HA 0.023 4.661 4.640 -0.002 0.000 0.243 19 D C 0.870 177.304 176.300 0.223 0.000 1.121 19 D CA -0.312 53.811 54.000 0.205 0.000 0.898 19 D CB 1.386 42.246 40.800 0.101 0.000 1.202 19 D HN 0.615 nan 8.370 nan 0.000 0.428 20 K N 1.228 121.730 120.400 0.170 0.000 2.063 20 K HA -0.279 4.040 4.320 -0.002 0.000 0.208 20 K C 1.952 178.632 176.600 0.133 0.000 1.048 20 K CA 1.319 57.710 56.287 0.174 0.000 0.928 20 K CB -0.010 32.566 32.500 0.126 0.000 0.713 20 K HN 0.573 nan 8.250 nan 0.000 0.442 21 Q N -0.161 119.693 119.800 0.089 0.000 2.084 21 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 21 Q C 1.643 177.694 176.000 0.084 0.000 0.978 21 Q CA 2.135 57.970 55.803 0.053 0.000 0.844 21 Q CB 0.006 28.766 28.738 0.036 0.000 0.898 21 Q HN 0.333 nan 8.270 nan 0.000 0.426 22 T N 0.888 115.525 114.554 0.138 0.000 2.777 22 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 22 T C 1.798 176.682 174.700 0.307 0.000 1.040 22 T CA 1.226 63.439 62.100 0.189 0.000 1.141 22 T CB -0.066 68.907 68.868 0.175 0.000 0.868 22 T HN 0.262 nan 8.240 nan 0.000 0.444 23 M N 1.141 120.949 119.600 0.348 0.000 2.108 23 M HA -0.092 4.387 4.480 -0.002 0.000 0.261 23 M C 2.271 178.776 176.300 0.341 0.000 1.066 23 M CA 1.499 57.067 55.300 0.448 0.000 1.107 23 M CB -1.044 31.849 32.600 0.489 0.000 1.356 23 M HN 0.378 nan 8.290 nan 0.000 0.406 24 E N 0.411 120.637 120.200 0.044 0.000 2.047 24 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 24 E C 2.053 178.609 176.600 -0.073 0.000 0.987 24 E CA 0.908 57.077 56.400 -0.384 0.000 0.799 24 E CB 0.075 29.446 29.700 -0.549 0.000 0.752 24 E HN 0.466 nan 8.360 nan 0.000 0.449 25 I N -0.026 120.574 120.570 0.050 0.000 2.286 25 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 25 I C 2.513 178.788 176.117 0.263 0.000 1.104 25 I CA 1.157 62.511 61.300 0.090 0.000 1.397 25 I CB -0.464 37.590 38.000 0.090 0.000 1.072 25 I HN 0.292 nan 8.210 nan 0.000 0.417 26 H N -0.242 119.011 119.070 0.303 0.000 2.353 26 H HA -0.239 4.315 4.556 -0.003 0.000 0.300 26 H C 2.427 178.087 175.328 0.555 0.000 1.090 26 H CA 1.755 58.086 56.048 0.472 0.000 1.327 26 H CB 0.150 30.293 29.762 0.636 0.000 1.383 26 H HN 0.382 nan 8.280 nan 0.000 0.508 27 H N -0.475 118.807 119.070 0.353 0.000 2.294 27 H HA -0.096 4.458 4.556 -0.003 0.000 0.306 27 H C 2.319 177.740 175.328 0.155 0.000 1.065 27 H CA 1.804 57.961 56.048 0.181 0.000 1.343 27 H CB 0.039 29.740 29.762 -0.101 0.000 1.396 27 H HN 0.473 nan 8.280 nan 0.000 0.506 28 T N -1.265 113.268 114.554 -0.035 0.000 3.035 28 T HA 0.005 4.354 4.350 -0.002 0.000 0.268 28 T C 1.540 176.153 174.700 -0.145 0.000 1.109 28 T CA 0.553 62.551 62.100 -0.170 0.000 1.119 28 T CB 0.209 69.005 68.868 -0.120 0.000 0.900 28 T HN 0.175 nan 8.240 nan 0.000 0.503 29 K N 0.029 120.362 120.400 -0.112 0.000 2.309 29 K HA 0.227 4.546 4.320 -0.002 0.000 0.210 29 K C 2.333 178.757 176.600 -0.294 0.000 1.114 29 K CA 0.557 56.709 56.287 -0.226 0.000 0.912 29 K CB -0.607 31.709 32.500 -0.308 0.000 1.198 29 K HN 0.378 nan 8.250 nan 0.000 0.471 30 H N 0.688 119.661 119.070 -0.161 0.000 2.276 30 H HA -0.086 4.469 4.556 -0.002 0.000 0.301 30 H C 2.197 177.287 175.328 -0.396 0.000 1.073 30 H CA 1.712 57.548 56.048 -0.354 0.000 1.311 30 H CB -0.253 29.284 29.762 -0.375 0.000 1.379 30 H HN 0.419 nan 8.280 nan 0.000 0.494 31 H N 0.356 119.386 119.070 -0.067 0.000 2.353 31 H HA -0.161 4.394 4.556 -0.003 0.000 0.300 31 H C 2.510 177.832 175.328 -0.010 0.000 1.090 31 H CA 1.139 57.213 56.048 0.043 0.000 1.327 31 H CB 0.442 30.397 29.762 0.322 0.000 1.383 31 H HN 0.172 nan 8.280 nan 0.000 0.508 32 Q N 0.258 120.034 119.800 -0.041 0.000 2.096 32 Q HA -0.129 4.209 4.340 -0.002 0.000 0.204 32 Q C 2.199 178.129 176.000 -0.117 0.000 0.982 32 Q CA 2.422 58.142 55.803 -0.139 0.000 0.850 32 Q CB -0.428 28.208 28.738 -0.171 0.000 0.901 32 Q HN 0.365 nan 8.270 nan 0.000 0.422 33 T N -0.143 114.298 114.554 -0.188 0.000 2.746 33 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 33 T C 1.125 175.758 174.700 -0.112 0.000 1.039 33 T CA 1.478 63.454 62.100 -0.208 0.000 1.142 33 T CB -0.410 68.255 68.868 -0.339 0.000 0.866 33 T HN 0.337 nan 8.240 nan 0.000 0.444 34 Y N 0.864 121.185 120.300 0.036 0.000 2.242 34 Y HA -0.028 4.521 4.550 -0.002 0.000 0.291 34 Y C 2.546 178.490 175.900 0.073 0.000 1.137 34 Y CA -0.283 57.864 58.100 0.078 0.000 1.181 34 Y CB -1.143 37.390 38.460 0.121 0.000 0.989 34 Y HN 0.018 nan 8.280 nan 0.000 0.527 35 V N 0.471 120.477 119.914 0.154 0.000 2.358 35 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 35 V C 1.947 178.061 176.094 0.034 0.000 1.047 35 V CA 1.970 64.266 62.300 -0.005 0.000 1.035 35 V CB -0.559 31.168 31.823 -0.161 0.000 0.658 35 V HN 0.408 nan 8.190 nan 0.000 0.452 36 N N 0.815 119.520 118.700 0.009 0.000 2.120 36 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 36 N C 1.638 177.166 175.510 0.030 0.000 1.024 36 N CA 1.388 54.438 53.050 0.000 0.000 0.852 36 N CB -0.566 37.903 38.487 -0.029 0.000 1.003 36 N HN 0.448 nan 8.380 nan 0.000 0.424 37 N N 0.750 119.486 118.700 0.060 0.000 2.270 37 N HA 0.006 4.744 4.740 -0.002 0.000 0.181 37 N C 1.553 177.124 175.510 0.101 0.000 1.016 37 N CA 0.924 54.022 53.050 0.080 0.000 0.870 37 N CB -0.297 38.254 38.487 0.107 0.000 0.979 37 N HN 0.229 nan 8.380 nan 0.000 0.431 38 A N 1.318 124.224 122.820 0.144 0.000 1.898 38 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 38 A C 2.039 179.680 177.584 0.096 0.000 1.181 38 A CA 1.153 53.296 52.037 0.175 0.000 0.620 38 A CB -0.385 18.807 19.000 0.320 0.000 0.819 38 A HN 0.177 nan 8.150 nan 0.000 0.442 39 N N 0.538 119.271 118.700 0.055 0.000 2.166 39 N HA -0.085 4.654 4.740 -0.002 0.000 0.186 39 N C 1.841 177.341 175.510 -0.016 0.000 1.019 39 N CA 1.500 54.533 53.050 -0.028 0.000 0.856 39 N CB -0.524 37.944 38.487 -0.031 0.000 0.993 39 N HN 0.461 nan 8.380 nan 0.000 0.426 40 A N 0.717 123.543 122.820 0.010 0.000 1.898 40 A HA 0.058 4.376 4.320 -0.002 0.000 0.216 40 A C 2.305 179.899 177.584 0.017 0.000 1.181 40 A CA 1.840 53.883 52.037 0.011 0.000 0.620 40 A CB -0.754 18.256 19.000 0.017 0.000 0.819 40 A HN 0.305 nan 8.150 nan 0.000 0.442 41 A N -0.550 122.289 122.820 0.031 0.000 1.968 41 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 41 A C 2.051 179.655 177.584 0.032 0.000 1.169 41 A CA 1.215 53.274 52.037 0.035 0.000 0.638 41 A CB -0.478 18.551 19.000 0.048 0.000 0.812 41 A HN 0.449 nan 8.150 nan 0.000 0.446 42 L N -0.691 120.544 121.223 0.019 0.000 2.376 42 L HA -0.112 4.226 4.340 -0.002 0.000 0.219 42 L C 2.405 179.276 176.870 0.003 0.000 1.133 42 L CA 1.160 56.006 54.840 0.010 0.000 0.816 42 L CB -0.260 41.767 42.059 -0.053 0.000 0.933 42 L HN 0.503 nan 8.230 nan 0.000 0.449 43 E N 0.735 120.933 120.200 -0.004 0.000 2.118 43 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 43 E C 2.080 178.685 176.600 0.007 0.000 0.992 43 E CA 1.710 58.107 56.400 -0.006 0.000 0.804 43 E CB 0.010 29.707 29.700 -0.006 0.000 0.741 43 E HN 0.444 nan 8.360 nan 0.000 0.458 44 S N -0.887 114.826 115.700 0.020 0.000 2.562 44 S HA 0.061 4.529 4.470 -0.002 0.000 0.221 44 S C 0.401 175.030 174.600 0.048 0.000 0.975 44 S CA 0.022 58.240 58.200 0.029 0.000 0.918 44 S CB 0.114 63.333 63.200 0.032 0.000 0.772 44 S HN 0.141 nan 8.310 nan 0.000 0.531 45 L N 1.702 122.963 121.223 0.064 0.000 2.495 45 L HA 0.446 4.785 4.340 -0.002 0.000 0.248 45 L C -2.185 174.730 176.870 0.075 0.000 1.229 45 L CA -1.619 53.289 54.840 0.113 0.000 0.942 45 L CB 1.621 43.821 42.059 0.235 0.000 1.242 45 L HN -0.078 nan 8.230 nan 0.000 0.484 46 P HA -0.139 nan 4.420 nan 0.000 0.218 46 P C 0.964 178.221 177.300 -0.072 0.000 1.148 46 P CA 1.094 64.179 63.100 -0.025 0.000 0.822 46 P CB 0.448 32.130 31.700 -0.031 0.000 0.784 47 E N -1.442 118.666 120.200 -0.152 0.000 2.153 47 E HA -0.115 4.233 4.350 -0.002 0.000 0.194 47 E C 1.312 177.635 176.600 -0.462 0.000 0.988 47 E CA 1.147 57.336 56.400 -0.351 0.000 0.811 47 E CB -0.688 28.690 29.700 -0.536 0.000 0.746 47 E HN 0.329 nan 8.360 nan 0.000 0.466 48 F N -0.563 119.389 119.950 0.003 0.000 2.678 48 F HA 0.347 4.873 4.527 -0.003 0.000 0.291 48 F C 2.075 177.873 175.800 -0.004 0.000 1.123 48 F CA 0.288 58.296 58.000 0.012 0.000 1.395 48 F CB -0.323 38.691 39.000 0.023 0.000 1.121 48 F HN -0.026 nan 8.300 nan 0.000 0.592 49 A N 1.260 124.143 122.820 0.105 0.000 2.070 49 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 49 A C 2.056 179.616 177.584 -0.041 0.000 1.159 49 A CA 1.916 53.941 52.037 -0.020 0.000 0.656 49 A CB -0.889 18.081 19.000 -0.050 0.000 0.800 49 A HN 0.493 nan 8.150 nan 0.000 0.453 50 N N 0.244 118.950 118.700 0.009 0.000 2.354 50 N HA 0.007 4.746 4.740 -0.002 0.000 0.179 50 N C 0.570 176.127 175.510 0.078 0.000 1.021 50 N CA 0.253 53.317 53.050 0.024 0.000 0.887 50 N CB -0.734 37.758 38.487 0.009 0.000 0.974 50 N HN 0.453 nan 8.380 nan 0.000 0.437 51 L N 1.264 122.560 121.223 0.122 0.000 2.483 51 L HA 0.207 4.545 4.340 -0.002 0.000 0.275 51 L C -1.972 175.047 176.870 0.249 0.000 1.220 51 L CA -1.548 53.395 54.840 0.171 0.000 0.833 51 L CB -0.078 42.106 42.059 0.208 0.000 1.102 51 L HN -0.021 nan 8.230 nan 0.000 0.490 52 P HA 0.013 nan 4.420 nan 0.000 0.275 52 P C 0.637 178.043 177.300 0.176 0.000 1.227 52 P CA -0.307 62.912 63.100 0.197 0.000 0.781 52 P CB 1.156 32.923 31.700 0.113 0.000 0.906 53 V N 2.742 122.710 119.914 0.091 0.000 2.453 53 V HA -0.286 3.833 4.120 -0.002 0.000 0.252 53 V C 1.615 177.683 176.094 -0.044 0.000 1.068 53 V CA 2.184 64.452 62.300 -0.052 0.000 1.070 53 V CB -0.789 30.775 31.823 -0.432 0.000 0.664 53 V HN 0.536 nan 8.190 nan 0.000 0.461 54 E N -0.254 119.916 120.200 -0.049 0.000 2.204 54 E HA -0.196 4.152 4.350 -0.002 0.000 0.194 54 E C 2.130 178.731 176.600 0.002 0.000 0.989 54 E CA 1.349 57.724 56.400 -0.042 0.000 0.824 54 E CB -0.135 29.550 29.700 -0.026 0.000 0.756 54 E HN 0.785 nan 8.360 nan 0.000 0.477 55 E N 0.109 120.333 120.200 0.040 0.000 2.086 55 E HA -0.104 4.244 4.350 -0.002 0.000 0.190 55 E C 1.884 178.525 176.600 0.068 0.000 0.975 55 E CA 0.250 56.685 56.400 0.058 0.000 0.813 55 E CB 0.047 29.794 29.700 0.079 0.000 0.768 55 E HN 0.172 nan 8.360 nan 0.000 0.457 56 L N 1.782 123.062 121.223 0.096 0.000 2.079 56 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 56 L C 2.219 179.103 176.870 0.024 0.000 1.081 56 L CA 1.623 56.522 54.840 0.097 0.000 0.752 56 L CB -0.441 41.721 42.059 0.173 0.000 0.896 56 L HN 0.406 nan 8.230 nan 0.000 0.433 57 I N -3.298 117.274 120.570 0.004 0.000 3.001 57 I HA -0.068 4.101 4.170 -0.002 0.000 0.268 57 I C 1.684 177.779 176.117 -0.037 0.000 1.267 57 I CA 1.257 62.538 61.300 -0.032 0.000 1.472 57 I CB -1.039 36.923 38.000 -0.063 0.000 1.089 57 I HN 0.394 nan 8.210 nan 0.000 0.468 58 T N -2.297 112.246 114.554 -0.018 0.000 3.107 58 T HA 0.254 4.603 4.350 -0.002 0.000 0.249 58 T C 0.897 175.595 174.700 -0.004 0.000 1.096 58 T CA -0.203 61.888 62.100 -0.014 0.000 1.012 58 T CB -0.168 68.700 68.868 -0.000 0.000 0.977 58 T HN 0.460 nan 8.240 nan 0.000 0.527 59 K N 0.617 121.011 120.400 -0.009 0.000 2.826 59 K HA 0.423 4.741 4.320 -0.002 0.000 0.206 59 K C 0.841 177.394 176.600 -0.078 0.000 1.116 59 K CA -0.162 56.119 56.287 -0.010 0.000 1.045 59 K CB 0.448 32.977 32.500 0.047 0.000 0.758 59 K HN 0.209 nan 8.250 nan 0.000 0.465 60 L N 0.609 121.787 121.223 -0.075 0.000 2.131 60 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 60 L C 1.348 178.165 176.870 -0.087 0.000 1.092 60 L CA 1.165 55.946 54.840 -0.098 0.000 0.759 60 L CB -0.185 41.838 42.059 -0.060 0.000 0.903 60 L HN 0.275 nan 8.230 nan 0.000 0.435 61 D N -0.201 120.170 120.400 -0.049 0.000 2.264 61 D HA -0.158 4.480 4.640 -0.002 0.000 0.208 61 D C 2.202 178.491 176.300 -0.018 0.000 0.966 61 D CA 0.917 54.901 54.000 -0.026 0.000 0.864 61 D CB 0.002 40.798 40.800 -0.007 0.000 0.933 61 D HN 0.474 nan 8.370 nan 0.000 0.499 62 Q N -0.103 119.683 119.800 -0.023 0.000 2.311 62 Q HA 0.052 4.391 4.340 -0.002 0.000 0.203 62 Q C 0.838 176.841 176.000 0.004 0.000 0.954 62 Q CA 0.209 56.036 55.803 0.040 0.000 0.885 62 Q CB 0.384 29.207 28.738 0.142 0.000 0.963 62 Q HN 0.289 nan 8.270 nan 0.000 0.471 63 L N 2.077 123.188 121.223 -0.187 0.000 2.476 63 L HA 0.148 4.487 4.340 -0.002 0.000 0.264 63 L C -1.958 174.882 176.870 -0.050 0.000 1.224 63 L CA -1.860 52.839 54.840 -0.235 0.000 0.821 63 L CB -0.292 41.577 42.059 -0.316 0.000 1.101 63 L HN -0.065 nan 8.230 nan 0.000 0.488 64 P HA 0.086 nan 4.420 nan 0.000 0.275 64 P C 0.011 177.313 177.300 0.003 0.000 1.227 64 P CA -0.289 62.825 63.100 0.024 0.000 0.781 64 P CB 1.143 32.872 31.700 0.049 0.000 0.906 65 A N 3.446 126.272 122.820 0.010 0.000 1.948 65 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 65 A C 1.623 179.213 177.584 0.010 0.000 1.177 65 A CA 2.165 54.206 52.037 0.008 0.000 0.636 65 A CB -1.117 17.890 19.000 0.012 0.000 0.815 65 A HN 0.666 nan 8.150 nan 0.000 0.449 66 D N -1.216 119.193 120.400 0.014 0.000 2.317 66 D HA -0.085 4.553 4.640 -0.002 0.000 0.211 66 D C 1.286 177.597 176.300 0.017 0.000 0.966 66 D CA 0.824 54.834 54.000 0.017 0.000 0.876 66 D CB -0.170 40.643 40.800 0.021 0.000 0.927 66 D HN 0.296 nan 8.370 nan 0.000 0.519 67 K N 0.471 120.877 120.400 0.009 0.000 2.354 67 K HA 0.080 4.398 4.320 -0.002 0.000 0.194 67 K C 1.898 178.493 176.600 -0.010 0.000 1.045 67 K CA -0.054 56.236 56.287 0.004 0.000 1.026 67 K CB 0.458 32.957 32.500 -0.003 0.000 0.866 67 K HN 0.161 nan 8.250 nan 0.000 0.530 68 K N 1.093 121.483 120.400 -0.017 0.000 2.032 68 K HA -0.125 4.193 4.320 -0.002 0.000 0.209 68 K C 1.704 178.303 176.600 -0.002 0.000 1.048 68 K CA 1.915 58.188 56.287 -0.025 0.000 0.927 68 K CB 0.064 32.550 32.500 -0.023 0.000 0.712 68 K HN -0.056 nan 8.250 nan 0.000 0.441 69 T N 0.399 114.963 114.554 0.016 0.000 2.777 69 T HA -0.112 4.236 4.350 -0.002 0.000 0.266 69 T C 1.712 176.442 174.700 0.050 0.000 1.040 69 T CA 1.203 63.323 62.100 0.033 0.000 1.141 69 T CB -0.125 68.765 68.868 0.038 0.000 0.868 69 T HN 0.127 nan 8.240 nan 0.000 0.444 70 V N 1.095 121.039 119.914 0.050 0.000 2.407 70 V HA -0.047 4.071 4.120 -0.002 0.000 0.248 70 V C 2.163 178.302 176.094 0.076 0.000 1.055 70 V CA 1.520 63.861 62.300 0.069 0.000 1.049 70 V CB -0.422 31.439 31.823 0.063 0.000 0.662 70 V HN 0.469 nan 8.190 nan 0.000 0.455 71 L N -0.229 121.025 121.223 0.052 0.000 2.131 71 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 71 L C 2.739 179.636 176.870 0.046 0.000 1.087 71 L CA 1.740 56.613 54.840 0.055 0.000 0.767 71 L CB -0.602 41.468 42.059 0.018 0.000 0.917 71 L HN 0.318 nan 8.230 nan 0.000 0.441 72 R N 0.436 120.952 120.500 0.028 0.000 2.081 72 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 72 R C 1.993 178.314 176.300 0.035 0.000 1.131 72 R CA 1.836 57.948 56.100 0.020 0.000 0.960 72 R CB -0.082 30.230 30.300 0.021 0.000 0.856 72 R HN 0.367 nan 8.270 nan 0.000 0.436 73 N N 0.627 119.366 118.700 0.065 0.000 2.135 73 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 73 N C 1.329 176.865 175.510 0.042 0.000 1.027 73 N CA 1.374 54.475 53.050 0.087 0.000 0.849 73 N CB -0.451 38.123 38.487 0.146 0.000 1.002 73 N HN 0.349 nan 8.380 nan 0.000 0.425 74 N N 0.760 119.522 118.700 0.104 0.000 2.251 74 N HA 0.036 4.775 4.740 -0.002 0.000 0.181 74 N C 1.546 177.135 175.510 0.130 0.000 1.019 74 N CA 0.814 53.959 53.050 0.158 0.000 0.862 74 N CB -0.048 38.580 38.487 0.234 0.000 0.992 74 N HN 0.169 nan 8.380 nan 0.000 0.429 75 A N 0.963 123.855 122.820 0.121 0.000 1.968 75 A HA 0.116 4.434 4.320 -0.002 0.000 0.217 75 A C 2.316 179.905 177.584 0.008 0.000 1.169 75 A CA 1.494 53.604 52.037 0.122 0.000 0.638 75 A CB -0.892 18.200 19.000 0.152 0.000 0.812 75 A HN 0.328 nan 8.150 nan 0.000 0.446 76 G N -0.191 108.587 108.800 -0.037 0.000 2.418 76 G HA2 0.020 3.979 3.960 -0.002 0.000 0.217 76 G HA3 0.020 3.979 3.960 -0.002 0.000 0.217 76 G C 1.516 176.306 174.900 -0.183 0.000 1.158 76 G CA 1.191 46.226 45.100 -0.109 0.000 0.771 76 G HN 0.643 nan 8.290 nan 0.000 0.545 77 G N -0.144 108.497 108.800 -0.265 0.000 2.422 77 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 77 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 77 G C 1.628 176.480 174.900 -0.081 0.000 1.146 77 G CA 1.413 46.203 45.100 -0.517 0.000 0.769 77 G HN 0.556 nan 8.290 nan 0.000 0.547 78 H N 1.236 120.279 119.070 -0.045 0.000 2.326 78 H HA 0.197 4.752 4.556 -0.003 0.000 0.301 78 H C 2.632 177.962 175.328 0.003 0.000 1.081 78 H CA 1.715 57.833 56.048 0.116 0.000 1.334 78 H CB -0.449 29.349 29.762 0.061 0.000 1.385 78 H HN 0.249 nan 8.280 nan 0.000 0.504 79 A N 0.704 123.372 122.820 -0.253 0.000 1.877 79 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 79 A C 2.276 179.669 177.584 -0.319 0.000 1.186 79 A CA 1.737 53.575 52.037 -0.331 0.000 0.620 79 A CB -0.479 18.363 19.000 -0.263 0.000 0.822 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 N N -0.431 118.039 118.700 -0.384 0.000 2.084 80 N HA -0.131 4.607 4.740 -0.002 0.000 0.190 80 N C 1.521 176.637 175.510 -0.656 0.000 1.030 80 N CA 1.824 54.471 53.050 -0.672 0.000 0.849 80 N CB -0.692 37.092 38.487 -1.172 0.000 1.012 80 N HN 0.720 nan 8.380 nan 0.000 0.423 81 H N -0.114 118.659 119.070 -0.494 0.000 2.423 81 H HA 0.151 4.705 4.556 -0.002 0.000 0.297 81 H C 2.097 177.016 175.328 -0.682 0.000 1.075 81 H CA 1.294 56.946 56.048 -0.662 0.000 1.342 81 H CB -0.043 29.170 29.762 -0.916 0.000 1.395 81 H HN 0.107 nan 8.280 nan 0.000 0.530 82 S N 0.185 115.772 115.700 -0.188 0.000 2.368 82 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 82 S C 2.138 176.742 174.600 0.007 0.000 1.030 82 S CA 1.042 59.283 58.200 0.070 0.000 0.999 82 S CB -0.286 62.903 63.200 -0.019 0.000 0.844 82 S HN 0.331 nan 8.310 nan 0.000 0.459 83 L N 0.115 121.288 121.223 -0.083 0.000 2.072 83 L HA -0.024 4.315 4.340 -0.002 0.000 0.205 83 L C 2.140 179.039 176.870 0.049 0.000 1.079 83 L CA 1.258 56.087 54.840 -0.018 0.000 0.752 83 L CB -0.295 41.737 42.059 -0.044 0.000 0.906 83 L HN 0.241 nan 8.230 nan 0.000 0.436 84 F N 0.018 119.833 119.950 -0.226 0.000 2.095 84 F HA -0.252 4.273 4.527 -0.003 0.000 0.298 84 F C 1.836 177.629 175.800 -0.012 0.000 1.104 84 F CA 1.780 59.673 58.000 -0.178 0.000 1.232 84 F CB -0.662 38.137 39.000 -0.334 0.000 0.987 84 F HN 0.143 nan 8.300 nan 0.000 0.475 85 W N 0.411 121.806 121.300 0.157 0.000 2.388 85 W HA -0.109 4.550 4.660 -0.002 0.000 0.294 85 W C 2.363 178.930 176.519 0.080 0.000 1.212 85 W CA 0.664 58.057 57.345 0.080 0.000 1.271 85 W CB -0.539 28.953 29.460 0.053 0.000 1.126 85 W HN -0.150 nan 8.180 nan 0.000 0.535 86 K N 0.048 120.601 120.400 0.256 0.000 2.217 86 K HA -0.031 4.287 4.320 -0.002 0.000 0.202 86 K C 2.158 178.823 176.600 0.108 0.000 1.051 86 K CA 1.158 57.544 56.287 0.165 0.000 0.952 86 K CB -0.544 32.028 32.500 0.120 0.000 0.736 86 K HN 0.209 nan 8.250 nan 0.000 0.453 87 G N 0.798 109.634 108.800 0.060 0.000 3.026 87 G HA2 0.099 4.058 3.960 -0.002 0.000 0.208 87 G HA3 0.099 4.058 3.960 -0.002 0.000 0.208 87 G C 0.203 175.035 174.900 -0.114 0.000 1.169 87 G CA -0.069 45.024 45.100 -0.012 0.000 0.788 87 G HN 0.002 nan 8.290 nan 0.000 0.533 88 L N -0.143 121.033 121.223 -0.079 0.000 2.346 88 L HA 0.718 5.056 4.340 -0.002 0.000 0.274 88 L C -0.202 176.547 176.870 -0.202 0.000 1.007 88 L CA -0.875 53.841 54.840 -0.206 0.000 0.818 88 L CB 2.398 44.329 42.059 -0.214 0.000 1.284 88 L HN -0.064 nan 8.230 nan 0.000 0.424 89 K N 2.348 122.564 120.400 -0.306 0.000 2.622 89 K HA 0.281 4.600 4.320 -0.002 0.000 0.263 89 K C -1.657 174.800 176.600 -0.238 0.000 0.947 89 K CA -0.791 55.344 56.287 -0.255 0.000 0.885 89 K CB 1.933 34.365 32.500 -0.112 0.000 1.362 89 K HN 0.469 nan 8.250 nan 0.000 0.413 90 K N 0.447 120.734 120.400 -0.187 0.000 2.154 90 K HA 0.380 4.698 4.320 -0.002 0.000 0.264 90 K C 0.550 177.111 176.600 -0.065 0.000 1.008 90 K CA 0.694 56.908 56.287 -0.120 0.000 0.937 90 K CB 1.076 33.541 32.500 -0.059 0.000 1.002 90 K HN 0.839 nan 8.250 nan 0.000 0.469 91 G N 1.123 109.900 108.800 -0.038 0.000 2.160 91 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 91 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 91 G C 0.181 175.091 174.900 0.017 0.000 1.008 91 G CA 0.705 45.802 45.100 -0.004 0.000 0.724 91 G HN 0.704 nan 8.290 nan 0.000 0.514 92 T N -1.925 112.650 114.554 0.036 0.000 2.912 92 T HA 0.800 5.149 4.350 -0.002 0.000 0.280 92 T C 0.175 174.975 174.700 0.167 0.000 0.989 92 T CA 0.452 62.611 62.100 0.099 0.000 0.995 92 T CB 2.299 71.240 68.868 0.121 0.000 1.077 92 T HN 1.474 nan 8.240 nan 0.000 0.531 93 T N -0.165 114.471 114.554 0.136 0.000 2.912 93 T HA 0.535 4.884 4.350 -0.002 0.000 0.299 93 T C -0.758 173.856 174.700 -0.143 0.000 1.052 93 T CA -1.025 61.084 62.100 0.015 0.000 0.996 93 T CB 1.340 70.181 68.868 -0.045 0.000 1.070 93 T HN 0.724 nan 8.240 nan 0.000 0.465 94 L N 2.869 123.747 121.223 -0.575 0.000 2.418 94 L HA 0.505 4.844 4.340 -0.002 0.000 0.274 94 L C -0.144 176.475 176.870 -0.419 0.000 1.135 94 L CA 0.926 55.269 54.840 -0.828 0.000 0.870 94 L CB -0.312 40.854 42.059 -1.488 0.000 1.154 94 L HN 0.892 nan 8.230 nan 0.000 0.462 95 Q N 3.043 122.681 119.800 -0.269 0.000 2.693 95 Q HA 0.715 5.054 4.340 -0.002 0.000 0.306 95 Q C 0.248 176.171 176.000 -0.128 0.000 0.969 95 Q CA -0.627 55.074 55.803 -0.169 0.000 0.757 95 Q CB 1.399 30.081 28.738 -0.095 0.000 1.494 95 Q HN 0.959 nan 8.270 nan 0.000 0.459 96 G N 0.932 109.681 108.800 -0.085 0.000 2.566 96 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.280 96 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.280 96 G C 0.084 174.958 174.900 -0.043 0.000 1.225 96 G CA 0.573 45.647 45.100 -0.043 0.000 0.966 96 G HN 0.739 nan 8.290 nan 0.000 0.560 97 D N -0.294 120.119 120.400 0.021 0.000 2.149 97 D HA -0.054 4.585 4.640 -0.002 0.000 0.198 97 D C 2.517 178.787 176.300 -0.050 0.000 0.990 97 D CA 1.488 55.536 54.000 0.081 0.000 0.839 97 D CB -0.185 40.760 40.800 0.242 0.000 0.948 97 D HN 0.322 nan 8.370 nan 0.000 0.460 98 L N 1.080 122.187 121.223 -0.192 0.000 2.056 98 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 98 L C 2.016 178.626 176.870 -0.434 0.000 1.078 98 L CA 1.710 56.216 54.840 -0.556 0.000 0.749 98 L CB -0.408 41.436 42.059 -0.358 0.000 0.901 98 L HN -0.147 nan 8.230 nan 0.000 0.433 99 K N -0.705 119.508 120.400 -0.312 0.000 2.097 99 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 99 K C 1.948 178.421 176.600 -0.212 0.000 1.050 99 K CA 1.203 57.308 56.287 -0.304 0.000 0.938 99 K CB -0.160 32.176 32.500 -0.274 0.000 0.718 99 K HN 0.422 nan 8.250 nan 0.000 0.442 100 A N 0.946 123.675 122.820 -0.152 0.000 1.930 100 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 100 A C 2.272 179.809 177.584 -0.077 0.000 1.175 100 A CA 1.647 53.631 52.037 -0.088 0.000 0.627 100 A CB -0.616 18.359 19.000 -0.042 0.000 0.815 100 A HN 0.463 nan 8.150 nan 0.000 0.443 101 A N -0.258 122.487 122.820 -0.125 0.000 1.930 101 A HA 0.011 4.329 4.320 -0.002 0.000 0.217 101 A C 2.093 179.632 177.584 -0.076 0.000 1.175 101 A CA 1.325 53.305 52.037 -0.096 0.000 0.627 101 A CB -0.491 18.384 19.000 -0.208 0.000 0.815 101 A HN 0.477 nan 8.150 nan 0.000 0.443 102 I N -0.563 119.926 120.570 -0.136 0.000 2.252 102 I HA -0.222 3.946 4.170 -0.002 0.000 0.245 102 I C 2.438 178.620 176.117 0.108 0.000 1.102 102 I CA 1.408 62.693 61.300 -0.024 0.000 1.385 102 I CB -0.306 37.501 38.000 -0.321 0.000 1.064 102 I HN 0.426 nan 8.210 nan 0.000 0.414 103 E N 0.244 120.441 120.200 -0.005 0.000 2.150 103 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 103 E C 2.248 178.864 176.600 0.026 0.000 0.985 103 E CA 0.645 57.055 56.400 0.017 0.000 0.814 103 E CB -0.046 29.635 29.700 -0.031 0.000 0.752 103 E HN 0.336 nan 8.360 nan 0.000 0.466 104 R N 0.923 121.425 120.500 0.004 0.000 2.062 104 R HA -0.140 4.199 4.340 -0.002 0.000 0.229 104 R C 1.138 177.417 176.300 -0.035 0.000 1.128 104 R CA 1.669 57.763 56.100 -0.008 0.000 0.960 104 R CB 0.119 30.415 30.300 -0.007 0.000 0.855 104 R HN 0.059 nan 8.270 nan 0.000 0.432 105 D N -0.844 119.516 120.400 -0.066 0.000 2.249 105 D HA -0.050 4.588 4.640 -0.002 0.000 0.205 105 D C 1.021 177.051 176.300 -0.450 0.000 0.962 105 D CA 0.962 54.801 54.000 -0.268 0.000 0.860 105 D CB 0.150 40.733 40.800 -0.360 0.000 0.955 105 D HN 0.260 nan 8.370 nan 0.000 0.505 106 F N -0.991 118.988 119.950 0.049 0.000 2.724 106 F HA 0.331 4.857 4.527 -0.002 0.000 0.306 106 F C 1.966 177.800 175.800 0.056 0.000 1.100 106 F CA 0.262 58.314 58.000 0.087 0.000 1.255 106 F CB 1.072 40.175 39.000 0.172 0.000 1.072 106 F HN 0.042 nan 8.300 nan 0.000 0.589 107 G N 0.421 109.311 108.800 0.150 0.000 2.490 107 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.214 107 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.214 107 G C 0.320 175.264 174.900 0.074 0.000 1.151 107 G CA 0.140 45.294 45.100 0.090 0.000 0.684 107 G HN 0.757 nan 8.290 nan 0.000 0.518 108 S N -1.846 113.917 115.700 0.104 0.000 2.636 108 S HA 0.641 5.110 4.470 -0.002 0.000 0.268 108 S C 0.663 175.299 174.600 0.059 0.000 1.159 108 S CA 0.383 58.610 58.200 0.044 0.000 0.815 108 S CB 1.452 64.660 63.200 0.014 0.000 1.130 108 S HN 1.051 nan 8.310 nan 0.000 0.471 109 V N 1.281 121.183 119.914 -0.020 0.000 2.427 109 V HA -0.097 4.021 4.120 -0.002 0.000 0.248 109 V C 2.016 178.080 176.094 -0.051 0.000 1.051 109 V CA 2.203 64.475 62.300 -0.046 0.000 1.048 109 V CB -0.892 30.834 31.823 -0.161 0.000 0.666 109 V HN 0.886 nan 8.190 nan 0.000 0.456 110 D N 0.285 120.634 120.400 -0.084 0.000 2.144 110 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 110 D C 2.027 178.282 176.300 -0.075 0.000 0.984 110 D CA 1.030 54.962 54.000 -0.113 0.000 0.834 110 D CB -0.293 40.456 40.800 -0.086 0.000 0.955 110 D HN 0.381 nan 8.370 nan 0.000 0.465 111 N N 0.203 118.906 118.700 0.005 0.000 2.216 111 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 111 N C 1.645 177.178 175.510 0.038 0.000 1.017 111 N CA 0.279 53.364 53.050 0.057 0.000 0.861 111 N CB -0.526 38.046 38.487 0.142 0.000 0.986 111 N HN 0.217 nan 8.380 nan 0.000 0.428 112 F N 2.282 122.151 119.950 -0.136 0.000 2.102 112 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 112 F C 1.942 177.614 175.800 -0.212 0.000 1.105 112 F CA 1.428 59.160 58.000 -0.447 0.000 1.239 112 F CB -0.193 38.441 39.000 -0.610 0.000 0.991 112 F HN -0.134 nan 8.300 nan 0.000 0.474 113 K N 0.323 120.334 120.400 -0.648 0.000 2.097 113 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 113 K C 2.336 178.833 176.600 -0.171 0.000 1.049 113 K CA 1.205 57.113 56.287 -0.633 0.000 0.933 113 K CB -0.555 31.486 32.500 -0.765 0.000 0.717 113 K HN 0.399 nan 8.250 nan 0.000 0.442 114 A N 1.318 124.057 122.820 -0.134 0.000 1.898 114 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 114 A C 2.031 179.611 177.584 -0.007 0.000 1.181 114 A CA 1.584 53.603 52.037 -0.029 0.000 0.620 114 A CB -0.374 18.615 19.000 -0.018 0.000 0.819 114 A HN 0.386 nan 8.150 nan 0.000 0.442 115 E N -1.507 118.674 120.200 -0.031 0.000 2.106 115 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 115 E C 1.709 178.313 176.600 0.007 0.000 0.984 115 E CA 1.085 57.500 56.400 0.024 0.000 0.806 115 E CB -0.234 29.539 29.700 0.122 0.000 0.750 115 E HN 0.581 nan 8.360 nan 0.000 0.458 116 F N 1.715 121.537 119.950 -0.214 0.000 2.146 116 F HA -0.094 4.431 4.527 -0.003 0.000 0.298 116 F C 2.003 177.768 175.800 -0.057 0.000 1.096 116 F CA 1.638 59.553 58.000 -0.142 0.000 1.275 116 F CB 0.042 38.904 39.000 -0.230 0.000 1.008 116 F HN 0.013 nan 8.300 nan 0.000 0.480 117 E N -0.003 120.273 120.200 0.126 0.000 2.110 117 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 117 E C 2.142 178.697 176.600 -0.075 0.000 0.988 117 E CA 1.389 57.816 56.400 0.044 0.000 0.804 117 E CB -0.190 29.601 29.700 0.151 0.000 0.745 117 E HN 0.363 nan 8.360 nan 0.000 0.458 118 K N 0.649 121.018 120.400 -0.052 0.000 2.057 118 K HA -0.112 4.206 4.320 -0.002 0.000 0.206 118 K C 2.078 178.620 176.600 -0.096 0.000 1.050 118 K CA 1.138 57.393 56.287 -0.054 0.000 0.935 118 K CB -0.060 32.431 32.500 -0.016 0.000 0.715 118 K HN 0.073 nan 8.250 nan 0.000 0.439 119 A N 0.965 123.697 122.820 -0.146 0.000 1.898 119 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 119 A C 2.329 179.758 177.584 -0.258 0.000 1.181 119 A CA 1.712 53.643 52.037 -0.178 0.000 0.620 119 A CB -0.819 18.060 19.000 -0.203 0.000 0.819 119 A HN 0.467 nan 8.150 nan 0.000 0.442 120 A N -0.280 122.297 122.820 -0.405 0.000 1.933 120 A HA 0.202 4.521 4.320 -0.002 0.000 0.218 120 A C 2.430 179.855 177.584 -0.266 0.000 1.175 120 A CA 1.978 53.764 52.037 -0.418 0.000 0.628 120 A CB -0.814 17.858 19.000 -0.546 0.000 0.814 120 A HN 0.997 nan 8.150 nan 0.000 0.444 121 A N 0.033 122.735 122.820 -0.197 0.000 1.970 121 A HA 0.034 4.353 4.320 -0.002 0.000 0.216 121 A C 2.340 179.875 177.584 -0.083 0.000 1.170 121 A CA 1.798 53.754 52.037 -0.136 0.000 0.645 121 A CB -0.669 18.271 19.000 -0.100 0.000 0.816 121 A HN 0.928 nan 8.150 nan 0.000 0.447 122 S N -0.748 114.909 115.700 -0.071 0.000 2.562 122 S HA 0.064 4.533 4.470 -0.002 0.000 0.221 122 S C 1.012 175.615 174.600 0.006 0.000 0.975 122 S CA 0.176 58.364 58.200 -0.021 0.000 0.918 122 S CB -0.303 62.884 63.200 -0.021 0.000 0.772 122 S HN 0.389 nan 8.310 nan 0.000 0.531 123 R N 1.818 122.293 120.500 -0.042 0.000 2.345 123 R HA 0.289 4.628 4.340 -0.002 0.000 0.331 123 R C -0.941 175.358 176.300 -0.003 0.000 1.067 123 R CA -1.132 54.950 56.100 -0.030 0.000 0.962 123 R CB -1.390 28.850 30.300 -0.100 0.000 0.987 123 R HN 0.291 nan 8.270 nan 0.000 0.451 124 F N 5.175 125.064 119.950 -0.100 0.000 2.427 124 F HA 0.476 5.002 4.527 -0.002 0.000 0.352 124 F C 1.214 176.932 175.800 -0.137 0.000 1.100 124 F CA 1.413 59.352 58.000 -0.103 0.000 1.191 124 F CB 0.698 39.651 39.000 -0.078 0.000 1.128 124 F HN 0.895 nan 8.300 nan 0.000 0.533 125 G N 3.272 111.652 108.800 -0.701 0.000 2.542 125 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.235 125 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.235 125 G C -0.750 173.842 174.900 -0.513 0.000 1.286 125 G CA -0.447 44.309 45.100 -0.573 0.000 0.904 125 G HN 0.839 nan 8.290 nan 0.000 0.577 126 S N 0.406 115.725 115.700 -0.634 0.000 2.586 126 S HA 0.788 5.257 4.470 -0.002 0.000 0.274 126 S C 0.750 174.968 174.600 -0.637 0.000 1.281 126 S CA 0.883 58.481 58.200 -1.004 0.000 1.035 126 S CB 1.174 63.219 63.200 -1.925 0.000 0.962 126 S HN 2.258 nan 8.310 nan 0.000 0.512 127 G N 0.490 108.989 108.800 -0.501 0.000 2.323 127 G HA2 0.438 4.397 3.960 -0.002 0.000 0.291 127 G HA3 0.438 4.397 3.960 -0.002 0.000 0.291 127 G C -2.603 172.215 174.900 -0.136 0.000 1.278 127 G CA -0.903 44.171 45.100 -0.043 0.000 0.860 127 G HN 0.560 nan 8.290 nan 0.000 0.504 128 W N -0.368 120.835 121.300 -0.162 0.000 3.033 128 W HA 0.762 5.421 4.660 -0.002 0.000 0.336 128 W C 0.055 176.204 176.519 -0.616 0.000 1.173 128 W CA -0.161 56.882 57.345 -0.503 0.000 1.185 128 W CB 2.515 31.513 29.460 -0.769 0.000 1.425 128 W HN 0.951 nan 8.180 nan 0.000 0.536 129 A N 1.549 124.031 122.820 -0.563 0.000 2.337 129 A HA 0.921 5.240 4.320 -0.002 0.000 0.329 129 A C -1.951 175.358 177.584 -0.457 0.000 1.146 129 A CA -0.538 51.182 52.037 -0.529 0.000 0.800 129 A CB 0.639 19.141 19.000 -0.830 0.000 1.220 129 A HN 0.647 nan 8.150 nan 0.000 0.472 130 W N 0.705 122.094 121.300 0.149 0.000 2.950 130 W HA 0.577 5.236 4.660 -0.002 0.000 0.340 130 W C -0.830 175.972 176.519 0.471 0.000 1.139 130 W CA -0.644 56.899 57.345 0.330 0.000 1.188 130 W CB 1.903 31.461 29.460 0.163 0.000 1.426 130 W HN 0.526 nan 8.180 nan 0.000 0.531 131 L N 4.412 126.073 121.223 0.731 0.000 2.277 131 L HA 0.727 5.065 4.340 -0.002 0.000 0.284 131 L C -0.474 176.642 176.870 0.409 0.000 1.028 131 L CA -0.840 54.349 54.840 0.581 0.000 0.835 131 L CB 0.220 42.572 42.059 0.488 0.000 1.215 131 L HN 0.322 nan 8.230 nan 0.000 0.425 132 V N 3.072 123.201 119.914 0.358 0.000 2.994 132 V HA 0.692 4.811 4.120 -0.002 0.000 0.318 132 V C -0.856 175.395 176.094 0.261 0.000 1.085 132 V CA -0.976 61.467 62.300 0.238 0.000 0.998 132 V CB 1.896 33.806 31.823 0.145 0.000 1.063 132 V HN 0.742 nan 8.190 nan 0.000 0.447 133 L N 2.592 123.974 121.223 0.265 0.000 2.313 133 L HA 0.840 5.178 4.340 -0.002 0.000 0.283 133 L C -0.441 176.550 176.870 0.202 0.000 1.013 133 L CA -0.227 54.780 54.840 0.277 0.000 0.816 133 L CB 1.077 43.355 42.059 0.365 0.000 1.236 133 L HN 1.050 nan 8.230 nan 0.000 0.419 134 K N 3.681 124.171 120.400 0.150 0.000 2.571 134 K HA 0.558 4.876 4.320 -0.002 0.000 0.252 134 K C 0.138 176.781 176.600 0.071 0.000 0.956 134 K CA 0.027 56.374 56.287 0.100 0.000 0.822 134 K CB 1.383 33.937 32.500 0.089 0.000 1.286 134 K HN 0.896 nan 8.250 nan 0.000 0.439 135 G N 3.685 112.513 108.800 0.047 0.000 2.249 135 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.273 135 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.273 135 G C -0.130 174.790 174.900 0.032 0.000 1.036 135 G CA 0.546 45.664 45.100 0.030 0.000 0.824 135 G HN 0.959 nan 8.290 nan 0.000 0.504 136 D N -1.797 118.628 120.400 0.042 0.000 3.012 136 D HA -0.151 4.487 4.640 -0.002 0.000 0.222 136 D C 0.618 176.968 176.300 0.083 0.000 1.167 136 D CA 2.060 56.092 54.000 0.053 0.000 0.854 136 D CB -0.881 39.935 40.800 0.027 0.000 1.107 136 D HN 0.814 nan 8.370 nan 0.000 0.421 137 K N -0.243 120.209 120.400 0.086 0.000 2.375 137 K HA 0.619 4.938 4.320 -0.002 0.000 0.249 137 K C 0.166 176.835 176.600 0.114 0.000 0.942 137 K CA -0.804 55.526 56.287 0.070 0.000 0.806 137 K CB 2.229 34.739 32.500 0.017 0.000 1.227 137 K HN -0.108 nan 8.250 nan 0.000 0.430 138 L N 1.727 123.014 121.223 0.107 0.000 2.375 138 L HA 0.657 4.995 4.340 -0.002 0.000 0.271 138 L C -0.153 176.838 176.870 0.202 0.000 1.107 138 L CA -0.353 54.612 54.840 0.208 0.000 0.806 138 L CB 1.406 43.637 42.059 0.287 0.000 1.146 138 L HN 0.782 nan 8.230 nan 0.000 0.447 139 A N 2.322 125.366 122.820 0.373 0.000 2.606 139 A HA 0.715 5.034 4.320 -0.002 0.000 0.293 139 A C -1.428 176.477 177.584 0.535 0.000 1.082 139 A CA -0.462 51.826 52.037 0.419 0.000 0.685 139 A CB 1.756 20.895 19.000 0.231 0.000 1.284 139 A HN 0.304 nan 8.150 nan 0.000 0.408 140 V N 1.569 121.810 119.914 0.546 0.000 2.435 140 V HA 0.672 4.790 4.120 -0.002 0.000 0.290 140 V C 0.044 176.323 176.094 0.309 0.000 1.030 140 V CA -0.019 62.562 62.300 0.467 0.000 0.881 140 V CB 1.094 33.177 31.823 0.434 0.000 0.983 140 V HN 1.425 nan 8.190 nan 0.000 0.445 141 V N 2.051 122.144 119.914 0.297 0.000 3.182 141 V HA 1.019 5.137 4.120 -0.002 0.000 0.308 141 V C -0.500 175.752 176.094 0.264 0.000 1.240 141 V CA -0.559 61.883 62.300 0.237 0.000 1.063 141 V CB 2.124 34.082 31.823 0.225 0.000 1.076 141 V HN 0.932 nan 8.190 nan 0.000 0.446 142 S N 0.255 116.090 115.700 0.225 0.000 2.595 142 S HA 0.959 5.427 4.470 -0.002 0.000 0.281 142 S C -0.473 174.293 174.600 0.275 0.000 1.117 142 S CA 0.046 58.379 58.200 0.222 0.000 0.873 142 S CB 2.020 65.242 63.200 0.038 0.000 1.108 142 S HN 2.221 nan 8.310 nan 0.000 0.477 143 T N -1.053 113.705 114.554 0.340 0.000 2.901 143 T HA 0.864 5.212 4.350 -0.002 0.000 0.293 143 T C -0.132 174.711 174.700 0.238 0.000 1.084 143 T CA -0.678 61.601 62.100 0.298 0.000 1.008 143 T CB 1.172 70.278 68.868 0.397 0.000 1.170 143 T HN 1.399 nan 8.240 nan 0.000 0.509 144 A N 1.732 124.657 122.820 0.176 0.000 2.293 144 A HA 0.734 5.053 4.320 -0.002 0.000 0.302 144 A C 0.904 178.613 177.584 0.208 0.000 1.119 144 A CA -0.482 51.627 52.037 0.121 0.000 0.823 144 A CB -0.431 18.608 19.000 0.065 0.000 1.097 144 A HN 1.039 nan 8.150 nan 0.000 0.491 145 N N -0.119 118.676 118.700 0.159 0.000 1.414 145 N HA -0.206 4.532 4.740 -0.002 0.000 0.142 145 N C 0.242 176.236 175.510 0.808 0.000 0.587 145 N CA 1.982 55.264 53.050 0.386 0.000 1.068 145 N CB -0.645 38.001 38.487 0.265 0.000 1.317 145 N HN 0.758 nan 8.380 nan 0.000 0.463 146 Q N 1.827 121.933 119.800 0.511 0.000 2.175 146 Q HA 0.262 4.601 4.340 -0.002 0.000 0.225 146 Q C -0.889 175.182 176.000 0.118 0.000 0.837 146 Q CA 0.001 55.983 55.803 0.298 0.000 1.032 146 Q CB 0.092 28.857 28.738 0.044 0.000 1.137 146 Q HN 0.433 nan 8.270 nan 0.000 0.483 147 D N 1.083 121.584 120.400 0.169 0.000 2.362 147 D HA 0.177 4.815 4.640 -0.002 0.000 0.242 147 D C -0.059 176.255 176.300 0.024 0.000 1.132 147 D CA 0.340 54.384 54.000 0.074 0.000 0.907 147 D CB 1.216 42.073 40.800 0.094 0.000 1.195 147 D HN -0.071 nan 8.370 nan 0.000 0.429 148 S N 0.342 115.966 115.700 -0.128 0.000 2.570 148 S HA 0.486 4.955 4.470 -0.002 0.000 0.286 148 S C -2.235 172.136 174.600 -0.381 0.000 1.099 148 S CA -1.574 56.397 58.200 -0.381 0.000 0.913 148 S CB 1.899 64.834 63.200 -0.442 0.000 1.085 148 S HN 0.047 nan 8.310 nan 0.000 0.480 149 P HA 0.043 nan 4.420 nan 0.000 0.226 149 P C 1.387 178.533 177.300 -0.257 0.000 1.153 149 P CA 0.671 63.539 63.100 -0.388 0.000 0.777 149 P CB -0.047 31.359 31.700 -0.489 0.000 0.794 150 L N -1.496 119.552 121.223 -0.292 0.000 2.275 150 L HA -0.029 4.309 4.340 -0.002 0.000 0.215 150 L C 2.504 179.307 176.870 -0.112 0.000 1.119 150 L CA 1.103 55.844 54.840 -0.165 0.000 0.790 150 L CB -0.769 41.187 42.059 -0.172 0.000 0.919 150 L HN -0.039 nan 8.230 nan 0.000 0.443 151 M N -0.661 118.863 119.600 -0.125 0.000 2.476 151 M HA 0.111 4.589 4.480 -0.002 0.000 0.262 151 M C 1.004 177.272 176.300 -0.054 0.000 1.079 151 M CA 0.708 55.961 55.300 -0.078 0.000 1.104 151 M CB -0.214 32.342 32.600 -0.073 0.000 1.409 151 M HN 0.327 nan 8.290 nan 0.000 0.467 152 G N 0.656 109.421 108.800 -0.059 0.000 2.662 152 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.686 152 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.686 152 G C -0.092 174.792 174.900 -0.026 0.000 1.271 152 G CA -0.198 44.881 45.100 -0.035 0.000 0.816 152 G HN 0.403 nan 8.290 nan 0.000 0.608 153 E N -0.058 120.134 120.200 -0.013 0.000 2.150 153 E HA 0.037 4.385 4.350 -0.002 0.000 0.193 153 E C 2.752 179.353 176.600 0.003 0.000 0.985 153 E CA 1.812 58.211 56.400 -0.002 0.000 0.814 153 E CB -0.196 29.507 29.700 0.005 0.000 0.752 153 E HN 0.964 nan 8.360 nan 0.000 0.466 154 A N 0.462 123.282 122.820 0.000 0.000 1.930 154 A HA -0.100 4.218 4.320 -0.002 0.000 0.217 154 A C 2.004 179.591 177.584 0.004 0.000 1.175 154 A CA 0.952 52.991 52.037 0.003 0.000 0.627 154 A CB -0.241 18.761 19.000 0.002 0.000 0.815 154 A HN 0.265 nan 8.150 nan 0.000 0.443 155 I N -0.566 120.004 120.570 -0.001 0.000 2.512 155 I HA -0.103 4.066 4.170 -0.002 0.000 0.247 155 I C 2.715 178.838 176.117 0.009 0.000 1.094 155 I CA 1.373 62.674 61.300 0.002 0.000 1.427 155 I CB -0.157 37.839 38.000 -0.007 0.000 1.149 155 I HN 0.449 nan 8.210 nan 0.000 0.438 156 S N 0.185 115.886 115.700 0.001 0.000 2.478 156 S HA 0.154 4.623 4.470 -0.002 0.000 0.222 156 S C 1.693 176.310 174.600 0.028 0.000 1.008 156 S CA 0.587 58.795 58.200 0.013 0.000 0.928 156 S CB 0.506 63.697 63.200 -0.016 0.000 0.781 156 S HN 0.614 nan 8.310 nan 0.000 0.518 157 G N 0.456 109.268 108.800 0.020 0.000 2.141 157 G HA2 0.120 4.078 3.960 -0.002 0.000 0.242 157 G HA3 0.120 4.078 3.960 -0.002 0.000 0.242 157 G C 0.126 175.045 174.900 0.032 0.000 0.982 157 G CA -0.093 45.024 45.100 0.029 0.000 0.662 157 G HN 1.543 nan 8.290 nan 0.000 0.527 158 A N -1.338 121.492 122.820 0.015 0.000 2.609 158 A HA 1.073 5.391 4.320 -0.002 0.000 0.291 158 A C -0.096 177.474 177.584 -0.024 0.000 1.096 158 A CA 0.622 52.666 52.037 0.012 0.000 0.684 158 A CB 1.235 20.252 19.000 0.028 0.000 1.282 158 A HN 2.054 nan 8.150 nan 0.000 0.412 159 S N -1.021 114.667 115.700 -0.020 0.000 2.688 159 S HA 0.974 5.442 4.470 -0.002 0.000 0.275 159 S C -0.041 174.549 174.600 -0.017 0.000 1.175 159 S CA 0.087 58.267 58.200 -0.033 0.000 0.818 159 S CB 0.864 64.059 63.200 -0.007 0.000 1.157 159 S HN 2.912 nan 8.310 nan 0.000 0.482 160 G N -0.165 108.634 108.800 -0.002 0.000 2.515 160 G HA2 0.273 4.232 3.960 -0.002 0.000 0.686 160 G HA3 0.273 4.232 3.960 -0.002 0.000 0.686 160 G C -1.249 173.687 174.900 0.061 0.000 1.274 160 G CA -0.633 44.499 45.100 0.054 0.000 0.874 160 G HN 1.543 nan 8.290 nan 0.000 0.631 161 F N 2.834 122.769 119.950 -0.024 0.000 2.411 161 F HA 0.642 5.168 4.527 -0.002 0.000 0.355 161 F C -1.810 173.991 175.800 0.001 0.000 1.117 161 F CA -2.552 55.429 58.000 -0.032 0.000 1.139 161 F CB 1.591 40.590 39.000 -0.001 0.000 1.120 161 F HN 0.285 nan 8.300 nan 0.000 0.493 162 P HA 0.083 nan 4.420 nan 0.000 0.276 162 P C 0.426 177.450 177.300 -0.460 0.000 1.253 162 P CA 0.015 62.855 63.100 -0.433 0.000 0.766 162 P CB 0.756 32.170 31.700 -0.477 0.000 0.845 163 I N 2.263 122.799 120.570 -0.058 0.000 2.628 163 I HA 0.192 4.361 4.170 -0.002 0.000 0.255 163 I C 1.145 177.325 176.117 0.105 0.000 1.119 163 I CA 1.461 62.797 61.300 0.060 0.000 1.448 163 I CB -0.434 37.687 38.000 0.202 0.000 1.133 163 I HN 0.380 nan 8.210 nan 0.000 0.438 164 M N 0.036 119.757 119.600 0.202 0.000 2.534 164 M HA 0.550 5.029 4.480 -0.002 0.000 0.280 164 M C -1.699 174.831 176.300 0.384 0.000 1.217 164 M CA -0.290 55.144 55.300 0.223 0.000 0.893 164 M CB 2.169 34.833 32.600 0.107 0.000 1.730 164 M HN 0.075 nan 8.290 nan 0.000 0.483 165 G N 2.121 111.123 108.800 0.336 0.000 2.690 165 G HA2 0.701 4.660 3.960 -0.002 0.000 0.291 165 G HA3 0.701 4.660 3.960 -0.002 0.000 0.291 165 G C -2.690 172.285 174.900 0.126 0.000 1.403 165 G CA -0.620 44.575 45.100 0.159 0.000 0.864 165 G HN 0.751 nan 8.290 nan 0.000 0.480 166 L N 0.590 121.717 121.223 -0.160 0.000 2.409 166 L HA 0.617 4.956 4.340 -0.002 0.000 0.272 166 L C -1.192 175.215 176.870 -0.771 0.000 0.980 166 L CA -0.801 53.753 54.840 -0.476 0.000 0.826 166 L CB 2.137 43.727 42.059 -0.781 0.000 1.268 166 L HN 0.475 nan 8.230 nan 0.000 0.407 167 D N 3.111 122.710 120.400 -1.336 0.000 2.343 167 D HA 0.235 4.873 4.640 -0.002 0.000 0.255 167 D C 0.512 176.276 176.300 -0.894 0.000 1.187 167 D CA 0.154 52.966 54.000 -1.981 0.000 0.875 167 D CB 1.355 40.830 40.800 -2.208 0.000 1.136 167 D HN 0.421 nan 8.370 nan 0.000 0.469 168 V N 1.670 121.140 119.914 -0.740 0.000 3.006 168 V HA 0.407 4.526 4.120 -0.002 0.000 0.357 168 V C -0.056 175.897 176.094 -0.235 0.000 1.377 168 V CA -0.968 61.139 62.300 -0.322 0.000 1.198 168 V CB -1.005 30.650 31.823 -0.279 0.000 1.216 168 V HN 0.253 nan 8.190 nan 0.000 0.520 169 W N 1.270 122.147 121.300 -0.705 0.000 2.170 169 W HA 0.420 5.078 4.660 -0.003 0.000 0.336 169 W C 1.565 177.565 176.519 -0.866 0.000 1.283 169 W CA -0.111 56.783 57.345 -0.752 0.000 1.224 169 W CB 0.627 29.423 29.460 -1.107 0.000 1.132 169 W HN 0.252 nan 8.180 nan 0.000 0.571 170 E N 0.400 120.232 120.200 -0.614 0.000 2.160 170 E HA -0.298 4.051 4.350 -0.002 0.000 0.195 170 E C 1.999 178.125 176.600 -0.789 0.000 0.991 170 E CA 1.693 57.542 56.400 -0.919 0.000 0.810 170 E CB -0.245 29.082 29.700 -0.623 0.000 0.742 170 E HN 0.627 nan 8.360 nan 0.000 0.466 171 H N -0.603 118.199 119.070 -0.447 0.000 2.457 171 H HA 0.043 4.597 4.556 -0.002 0.000 0.297 171 H C 1.883 176.883 175.328 -0.547 0.000 1.092 171 H CA 0.924 56.706 56.048 -0.444 0.000 1.309 171 H CB -0.086 29.316 29.762 -0.600 0.000 1.382 171 H HN 0.135 nan 8.280 nan 0.000 0.535 172 A N 0.981 123.432 122.820 -0.614 0.000 2.066 172 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 172 A C 1.494 178.794 177.584 -0.473 0.000 1.157 172 A CA 1.097 52.818 52.037 -0.526 0.000 0.670 172 A CB -0.627 18.070 19.000 -0.505 0.000 0.804 172 A HN 0.790 nan 8.150 nan 0.000 0.453 173 Y N -7.450 112.520 120.300 -0.552 0.000 2.590 173 Y HA 0.386 4.934 4.550 -0.002 0.000 0.263 173 Y C 1.442 177.297 175.900 -0.076 0.000 1.069 173 Y CA -0.698 57.129 58.100 -0.455 0.000 1.242 173 Y CB -0.294 37.491 38.460 -1.126 0.000 1.357 173 Y HN 0.011 nan 8.280 nan 0.000 0.556 174 Y N 1.690 121.773 120.300 -0.363 0.000 2.224 174 Y HA -0.164 4.384 4.550 -0.003 0.000 0.289 174 Y C 2.058 177.929 175.900 -0.049 0.000 1.146 174 Y CA 2.108 60.090 58.100 -0.198 0.000 1.182 174 Y CB -0.109 38.178 38.460 -0.288 0.000 0.983 174 Y HN 0.224 nan 8.280 nan 0.000 0.524 175 L N -0.275 120.976 121.223 0.047 0.000 2.083 175 L HA -0.243 4.095 4.340 -0.002 0.000 0.209 175 L C 2.464 179.295 176.870 -0.067 0.000 1.083 175 L CA 1.913 56.760 54.840 0.013 0.000 0.752 175 L CB -0.414 41.664 42.059 0.033 0.000 0.899 175 L HN 0.139 nan 8.230 nan 0.000 0.433 176 K N -0.331 120.013 120.400 -0.093 0.000 2.141 176 K HA -0.010 4.308 4.320 -0.002 0.000 0.202 176 K C 1.836 178.207 176.600 -0.381 0.000 1.045 176 K CA 0.774 56.886 56.287 -0.291 0.000 0.971 176 K CB 0.132 32.352 32.500 -0.467 0.000 0.795 176 K HN 0.083 nan 8.250 nan 0.000 0.459 177 F N 1.230 121.146 119.950 -0.056 0.000 2.714 177 F HA 0.166 4.693 4.527 -0.001 0.000 0.294 177 F C 0.803 176.493 175.800 -0.183 0.000 1.120 177 F CA -0.340 57.626 58.000 -0.057 0.000 1.398 177 F CB 0.240 39.258 39.000 0.030 0.000 1.120 177 F HN 0.031 nan 8.300 nan 0.000 0.589 178 Q N 0.547 120.165 119.800 -0.303 0.000 1.675 178 Q HA -0.352 3.987 4.340 -0.002 0.000 0.365 178 Q C 1.458 177.125 176.000 -0.555 0.000 0.856 178 Q CA 1.849 57.057 55.803 -0.991 0.000 0.832 178 Q CB -1.375 26.996 28.738 -0.612 0.000 3.604 178 Q HN 0.419 nan 8.270 nan 0.000 0.678 179 N N 1.077 119.652 118.700 -0.208 0.000 2.512 179 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 179 N C -0.107 175.449 175.510 0.077 0.000 1.073 179 N CA 0.956 54.058 53.050 0.087 0.000 0.911 179 N CB -0.094 38.443 38.487 0.084 0.000 0.964 179 N HN 0.377 nan 8.380 nan 0.000 0.447 180 R N 1.526 122.053 120.500 0.044 0.000 4.576 180 R HA 0.147 4.486 4.340 -0.002 0.000 0.185 180 R C 1.299 177.519 176.300 -0.133 0.000 1.837 180 R CA -0.218 55.891 56.100 0.015 0.000 1.520 180 R CB -0.059 30.295 30.300 0.090 0.000 1.403 180 R HN 0.256 nan 8.270 nan 0.000 0.831 181 R N 1.592 121.916 120.500 -0.294 0.000 2.117 181 R HA -0.125 4.213 4.340 -0.002 0.000 0.243 181 R C -0.839 175.224 176.300 -0.395 0.000 1.143 181 R CA 1.453 57.167 56.100 -0.643 0.000 0.968 181 R CB -0.497 29.442 30.300 -0.602 0.000 0.863 181 R HN 0.246 nan 8.270 nan 0.000 0.444 182 P HA -0.084 nan 4.420 nan 0.000 0.218 182 P C 0.282 177.505 177.300 -0.129 0.000 1.149 182 P CA 1.189 64.202 63.100 -0.145 0.000 0.817 182 P CB 0.002 31.660 31.700 -0.070 0.000 0.785 183 D N -1.869 118.463 120.400 -0.113 0.000 2.117 183 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 183 D C 1.826 177.960 176.300 -0.277 0.000 0.982 183 D CA 1.114 55.094 54.000 -0.032 0.000 0.828 183 D CB -0.984 39.939 40.800 0.204 0.000 0.967 183 D HN 0.202 nan 8.370 nan 0.000 0.464 184 Y N 1.448 121.170 120.300 -0.964 0.000 2.181 184 Y HA -0.138 4.411 4.550 -0.002 0.000 0.288 184 Y C 2.086 177.688 175.900 -0.496 0.000 1.146 184 Y CA 1.224 58.539 58.100 -1.308 0.000 1.164 184 Y CB -0.449 37.165 38.460 -1.410 0.000 0.982 184 Y HN -0.093 nan 8.280 nan 0.000 0.515 185 I N 0.296 120.539 120.570 -0.546 0.000 2.286 185 I HA -0.309 3.860 4.170 -0.002 0.000 0.248 185 I C 2.292 178.222 176.117 -0.310 0.000 1.115 185 I CA 1.631 62.644 61.300 -0.479 0.000 1.392 185 I CB -0.387 37.429 38.000 -0.307 0.000 1.065 185 I HN 0.186 nan 8.210 nan 0.000 0.418 186 K N 0.323 120.652 120.400 -0.119 0.000 2.097 186 K HA -0.198 4.120 4.320 -0.002 0.000 0.205 186 K C 2.038 178.685 176.600 0.078 0.000 1.050 186 K CA 1.150 57.491 56.287 0.090 0.000 0.938 186 K CB -0.082 32.493 32.500 0.124 0.000 0.718 186 K HN 0.070 nan 8.250 nan 0.000 0.442 187 E N 0.582 120.802 120.200 0.033 0.000 2.204 187 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 187 E C 1.474 178.047 176.600 -0.046 0.000 0.989 187 E CA 0.655 57.127 56.400 0.119 0.000 0.824 187 E CB -0.180 29.744 29.700 0.373 0.000 0.756 187 E HN 0.224 nan 8.360 nan 0.000 0.477 188 F N -0.722 119.027 119.950 -0.335 0.000 2.202 188 F HA -0.155 4.371 4.527 -0.003 0.000 0.301 188 F C 1.256 176.738 175.800 -0.531 0.000 1.082 188 F CA 1.446 59.136 58.000 -0.517 0.000 1.313 188 F CB -0.499 38.108 39.000 -0.655 0.000 1.024 188 F HN 0.115 nan 8.300 nan 0.000 0.495 189 W N 0.599 121.685 121.300 -0.357 0.000 2.392 189 W HA -0.181 4.478 4.660 -0.002 0.000 0.279 189 W C 2.050 178.333 176.519 -0.393 0.000 1.225 189 W CA 0.607 57.724 57.345 -0.380 0.000 1.233 189 W CB -0.592 28.788 29.460 -0.133 0.000 1.122 189 W HN -0.036 nan 8.180 nan 0.000 0.561 190 N N 0.139 118.667 118.700 -0.287 0.000 2.409 190 N HA -0.087 4.652 4.740 -0.002 0.000 0.179 190 N C 1.496 176.676 175.510 -0.550 0.000 1.032 190 N CA 1.688 54.450 53.050 -0.480 0.000 0.898 190 N CB -0.215 37.662 38.487 -1.017 0.000 0.971 190 N HN 0.230 nan 8.380 nan 0.000 0.441 191 V N -2.544 116.973 119.914 -0.661 0.000 3.380 191 V HA 0.307 4.425 4.120 -0.002 0.000 0.307 191 V C 0.510 176.180 176.094 -0.707 0.000 1.434 191 V CA -0.367 61.546 62.300 -0.644 0.000 1.075 191 V CB -0.099 31.277 31.823 -0.745 0.000 0.954 191 V HN -0.258 nan 8.190 nan 0.000 0.444 192 V N 2.939 122.299 119.914 -0.924 0.000 2.521 192 V HA 0.209 4.328 4.120 -0.002 0.000 0.286 192 V C 0.646 176.235 176.094 -0.841 0.000 1.034 192 V CA 0.191 61.842 62.300 -1.082 0.000 1.045 192 V CB 0.638 31.540 31.823 -1.534 0.000 0.974 192 V HN 0.588 nan 8.190 nan 0.000 0.480 193 N N 4.079 122.438 118.700 -0.569 0.000 2.448 193 N HA 0.114 4.852 4.740 -0.002 0.000 0.250 193 N C 0.495 175.830 175.510 -0.291 0.000 1.136 193 N CA -0.110 52.748 53.050 -0.320 0.000 0.953 193 N CB 0.309 38.706 38.487 -0.149 0.000 1.251 193 N HN 0.709 nan 8.380 nan 0.000 0.502 194 W N 1.715 122.974 121.300 -0.068 0.000 2.467 194 W HA -0.038 4.621 4.660 -0.002 0.000 0.275 194 W C 1.415 177.922 176.519 -0.019 0.000 1.239 194 W CA -0.232 57.083 57.345 -0.051 0.000 1.266 194 W CB 0.378 29.797 29.460 -0.068 0.000 1.112 194 W HN 0.430 nan 8.180 nan 0.000 0.576 195 D N 0.247 120.756 120.400 0.183 0.000 2.117 195 D HA -0.197 4.441 4.640 -0.002 0.000 0.198 195 D C 1.816 178.185 176.300 0.116 0.000 0.982 195 D CA 1.549 55.626 54.000 0.128 0.000 0.828 195 D CB -0.493 40.359 40.800 0.087 0.000 0.967 195 D HN 0.148 nan 8.370 nan 0.000 0.464 196 E N 0.838 121.090 120.200 0.087 0.000 2.106 196 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 196 E C 1.872 178.541 176.600 0.115 0.000 0.984 196 E CA 1.187 57.638 56.400 0.086 0.000 0.806 196 E CB -0.254 29.479 29.700 0.056 0.000 0.750 196 E HN 0.147 nan 8.360 nan 0.000 0.458 197 A N 0.697 123.586 122.820 0.115 0.000 1.902 197 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 197 A C 2.413 180.138 177.584 0.234 0.000 1.181 197 A CA 1.930 54.064 52.037 0.162 0.000 0.623 197 A CB -0.924 18.177 19.000 0.169 0.000 0.818 197 A HN 0.371 nan 8.150 nan 0.000 0.443 198 A N -0.222 122.735 122.820 0.228 0.000 1.930 198 A HA 0.222 4.541 4.320 -0.002 0.000 0.217 198 A C 2.474 180.210 177.584 0.252 0.000 1.175 198 A CA 1.869 54.048 52.037 0.238 0.000 0.627 198 A CB -0.909 18.196 19.000 0.174 0.000 0.815 198 A HN 0.994 nan 8.150 nan 0.000 0.443 199 A N 0.001 122.935 122.820 0.189 0.000 1.902 199 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 199 A C 2.239 179.933 177.584 0.184 0.000 1.181 199 A CA 1.483 53.614 52.037 0.157 0.000 0.623 199 A CB -0.433 18.640 19.000 0.122 0.000 0.818 199 A HN 0.548 nan 8.150 nan 0.000 0.443 200 R N -2.080 118.560 120.500 0.233 0.000 2.115 200 R HA -0.051 4.288 4.340 -0.002 0.000 0.230 200 R C 1.951 178.487 176.300 0.394 0.000 1.111 200 R CA 1.373 57.666 56.100 0.321 0.000 0.976 200 R CB -0.426 30.044 30.300 0.284 0.000 0.870 200 R HN 0.582 nan 8.270 nan 0.000 0.445 201 F N 1.509 121.581 119.950 0.205 0.000 2.186 201 F HA -0.067 4.458 4.527 -0.003 0.000 0.299 201 F C 2.197 178.060 175.800 0.106 0.000 1.090 201 F CA 1.143 59.244 58.000 0.170 0.000 1.307 201 F CB -0.270 38.807 39.000 0.128 0.000 1.019 201 F HN -0.048 nan 8.300 nan 0.000 0.489 202 A N 0.190 123.027 122.820 0.028 0.000 1.930 202 A HA 0.051 4.369 4.320 -0.002 0.000 0.217 202 A C 2.381 179.900 177.584 -0.109 0.000 1.175 202 A CA 1.514 53.502 52.037 -0.081 0.000 0.627 202 A CB -1.428 17.596 19.000 0.041 0.000 0.815 202 A HN 0.455 nan 8.150 nan 0.000 0.443 203 A N -1.398 121.399 122.820 -0.038 0.000 1.897 203 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 203 A C 1.488 178.957 177.584 -0.192 0.000 1.181 203 A CA 1.802 53.796 52.037 -0.071 0.000 0.620 203 A CB -0.282 18.720 19.000 0.003 0.000 0.821 203 A HN 0.514 nan 8.150 nan 0.000 0.443 204 K N -3.130 117.121 120.400 -0.249 0.000 3.606 204 K HA -0.220 4.098 4.320 -0.002 0.000 0.289 204 K C 0.051 176.007 176.600 -1.074 0.000 1.221 204 K CA 1.917 57.914 56.287 -0.484 0.000 1.028 204 K CB -0.996 31.306 32.500 -0.330 0.000 1.299 204 K HN 0.492 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.830 120.400 -0.951 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 205 K CA 0.000 55.779 56.287 -0.847 0.000 0.838 205 K CB 0.000 32.275 32.500 -0.374 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543