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 3kts_1_F DATA FIRST_RESID 1 DATA SEQUENCE LELPFSNQSI IPAAHNQKDM EKILELDLTY MVMLETHVAQ LKALVKYAQA DATA SEQUENCE GGKKVLLHAD LVNGLKNDDY AIDFLCTEIC PDGIISTRGN AIMKAKQHKM DATA SEQUENCE LAIQRLFMID SSAYNKGVAL IQKVQPDCIE LLPGIIPEQV QKMTQKLHIP DATA SEQUENCE VIAGGLIETS EQVNQVIASG AIAVTTSNKH LWEG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.837 176.870 -0.055 0.000 1.165 1 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 1 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 2 E N 2.044 122.207 120.200 -0.062 0.000 2.374 2 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 2 E C -0.789 175.720 176.600 -0.152 0.000 1.101 2 E CA -0.612 55.736 56.400 -0.086 0.000 0.907 2 E CB 1.356 31.015 29.700 -0.068 0.000 1.014 2 E HN 0.335 nan 8.360 nan 0.000 0.427 3 L N 3.543 124.637 121.223 -0.214 0.000 2.367 3 L HA 0.061 4.400 4.340 -0.000 0.000 0.275 3 L C -1.330 175.199 176.870 -0.568 0.000 1.129 3 L CA -1.467 53.118 54.840 -0.424 0.000 0.839 3 L CB 0.470 42.229 42.059 -0.500 0.000 1.133 3 L HN 0.346 nan 8.230 nan 0.000 0.453 4 P HA -0.261 nan 4.420 nan 0.000 0.226 4 P C 0.328 177.337 177.300 -0.485 0.000 1.154 4 P CA 1.711 64.496 63.100 -0.525 0.000 0.901 4 P CB -0.156 31.198 31.700 -0.575 0.000 0.788 5 F N -1.208 118.504 119.950 -0.398 0.000 2.640 5 F HA 0.357 4.884 4.527 -0.000 0.000 0.354 5 F C 0.405 176.131 175.800 -0.124 0.000 1.213 5 F CA -1.140 56.692 58.000 -0.281 0.000 1.314 5 F CB -1.225 37.538 39.000 -0.394 0.000 1.679 5 F HN -0.315 nan 8.300 nan 0.000 0.622 6 S N 1.622 117.334 115.700 0.020 0.000 2.528 6 S HA 0.057 4.527 4.470 -0.000 0.000 0.277 6 S C 0.766 175.399 174.600 0.055 0.000 1.297 6 S CA -0.512 57.702 58.200 0.023 0.000 1.052 6 S CB 0.314 63.509 63.200 -0.008 0.000 0.917 6 S HN 0.706 nan 8.310 nan 0.000 0.492 7 N N 1.570 120.298 118.700 0.047 0.000 2.721 7 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 7 N C -0.482 175.059 175.510 0.051 0.000 1.072 7 N CA 0.691 53.766 53.050 0.041 0.000 0.710 7 N CB -0.857 37.648 38.487 0.030 0.000 0.993 7 N HN 0.776 nan 8.380 nan 0.000 0.547 8 Q N -0.400 119.441 119.800 0.068 0.000 2.394 8 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 8 Q C 0.534 176.542 176.000 0.012 0.000 1.021 8 Q CA -0.396 55.438 55.803 0.052 0.000 0.805 8 Q CB 0.662 29.454 28.738 0.090 0.000 1.226 8 Q HN 0.316 nan 8.270 nan 0.000 0.476 9 S N 3.269 118.974 115.700 0.007 0.000 2.377 9 S HA 0.085 4.555 4.470 -0.000 0.000 0.223 9 S C 0.490 175.080 174.600 -0.017 0.000 1.030 9 S CA 0.527 58.725 58.200 -0.002 0.000 0.970 9 S CB 0.235 63.442 63.200 0.011 0.000 0.830 9 S HN 0.565 nan 8.310 nan 0.000 0.473 10 I N 1.646 122.211 120.570 -0.009 0.000 2.362 10 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 10 I C -0.903 175.184 176.117 -0.049 0.000 0.994 10 I CA -0.180 61.119 61.300 -0.001 0.000 1.158 10 I CB 1.485 39.520 38.000 0.058 0.000 1.315 10 I HN 0.068 nan 8.210 nan 0.000 0.451 11 I N 8.870 129.393 120.570 -0.078 0.000 2.337 11 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 11 I C -2.206 173.862 176.117 -0.082 0.000 1.041 11 I CA -1.910 59.322 61.300 -0.114 0.000 1.199 11 I CB 0.892 38.772 38.000 -0.200 0.000 1.370 11 I HN 0.276 nan 8.210 nan 0.000 0.470 12 P HA 0.143 nan 4.420 nan 0.000 0.271 12 P C -0.646 176.592 177.300 -0.103 0.000 1.220 12 P CA -0.201 62.746 63.100 -0.256 0.000 0.768 12 P CB 1.240 32.320 31.700 -1.034 0.000 0.848 13 A N 3.355 126.241 122.820 0.111 0.000 2.260 13 A HA 0.620 4.940 4.320 -0.000 0.000 0.314 13 A C 0.193 177.806 177.584 0.050 0.000 1.257 13 A CA -0.694 51.366 52.037 0.039 0.000 0.871 13 A CB 0.384 19.390 19.000 0.011 0.000 1.166 13 A HN 0.564 nan 8.150 nan 0.000 0.522 14 A N 2.351 125.154 122.820 -0.028 0.000 2.276 14 A HA 0.530 4.850 4.320 -0.000 0.000 0.300 14 A C 0.631 178.176 177.584 -0.064 0.000 1.235 14 A CA -0.491 51.557 52.037 0.017 0.000 0.867 14 A CB -0.047 18.960 19.000 0.012 0.000 1.137 14 A HN 0.953 nan 8.150 nan 0.000 0.527 15 H N 2.018 121.147 119.070 0.097 0.000 2.355 15 H HA 0.021 4.577 4.556 -0.001 0.000 0.303 15 H C 0.285 175.629 175.328 0.027 0.000 1.061 15 H CA 1.014 57.093 56.048 0.051 0.000 1.368 15 H CB 0.346 30.138 29.762 0.052 0.000 1.412 15 H HN 0.666 nan 8.280 nan 0.000 0.523 16 N N 0.796 119.602 118.700 0.177 0.000 2.530 16 N HA 0.021 4.760 4.740 -0.000 0.000 0.283 16 N C 1.119 176.669 175.510 0.066 0.000 1.238 16 N CA -0.405 52.705 53.050 0.101 0.000 0.971 16 N CB 1.559 40.108 38.487 0.103 0.000 1.195 16 N HN 0.131 nan 8.380 nan 0.000 0.583 17 Q N 0.517 120.342 119.800 0.042 0.000 2.172 17 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 17 Q C 0.780 176.808 176.000 0.046 0.000 0.964 17 Q CA 1.285 57.103 55.803 0.026 0.000 0.855 17 Q CB 0.150 28.887 28.738 -0.003 0.000 0.918 17 Q HN 0.451 nan 8.270 nan 0.000 0.444 18 K N 0.077 120.513 120.400 0.060 0.000 2.296 18 K HA -0.072 4.248 4.320 -0.000 0.000 0.200 18 K C 1.376 178.044 176.600 0.113 0.000 1.048 18 K CA 0.754 57.086 56.287 0.075 0.000 0.966 18 K CB 0.239 32.779 32.500 0.066 0.000 0.754 18 K HN 0.070 nan 8.250 nan 0.000 0.466 19 D N 1.096 121.577 120.400 0.135 0.000 2.123 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 19 D C 1.792 178.180 176.300 0.147 0.000 0.976 19 D CA 1.098 55.222 54.000 0.205 0.000 0.831 19 D CB 0.089 41.041 40.800 0.253 0.000 0.974 19 D HN 0.196 nan 8.370 nan 0.000 0.469 20 M N -0.151 119.499 119.600 0.084 0.000 2.476 20 M HA 0.081 4.561 4.480 -0.000 0.000 0.262 20 M C 1.599 177.929 176.300 0.050 0.000 1.079 20 M CA 1.314 56.634 55.300 0.032 0.000 1.104 20 M CB 0.081 32.705 32.600 0.040 0.000 1.409 20 M HN -0.275 nan 8.290 nan 0.000 0.467 21 E N 0.945 121.197 120.200 0.087 0.000 2.106 21 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 21 E C 1.746 178.393 176.600 0.078 0.000 0.984 21 E CA 1.191 57.651 56.400 0.100 0.000 0.806 21 E CB 0.081 29.840 29.700 0.098 0.000 0.750 21 E HN 0.439 nan 8.360 nan 0.000 0.458 22 K N -0.037 120.421 120.400 0.097 0.000 2.155 22 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 22 K C 2.151 178.766 176.600 0.024 0.000 1.052 22 K CA 0.789 57.148 56.287 0.121 0.000 0.948 22 K CB -0.147 32.511 32.500 0.263 0.000 0.728 22 K HN 0.282 nan 8.250 nan 0.000 0.448 23 I N 0.697 121.210 120.570 -0.095 0.000 2.439 23 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 23 I C 2.082 178.105 176.117 -0.157 0.000 1.139 23 I CA 0.486 61.622 61.300 -0.272 0.000 1.438 23 I CB -0.100 37.676 38.000 -0.372 0.000 1.085 23 I HN -0.031 nan 8.210 nan 0.000 0.427 24 L N 0.392 121.567 121.223 -0.079 0.000 2.362 24 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 24 L C 1.623 178.460 176.870 -0.055 0.000 1.134 24 L CA 1.660 56.459 54.840 -0.068 0.000 0.807 24 L CB -0.426 41.611 42.059 -0.036 0.000 0.927 24 L HN 0.170 nan 8.230 nan 0.000 0.447 25 E N -0.710 119.472 120.200 -0.030 0.000 2.349 25 E HA 0.150 4.500 4.350 -0.000 0.000 0.201 25 E C -0.737 175.853 176.600 -0.017 0.000 1.087 25 E CA -0.190 56.202 56.400 -0.014 0.000 1.128 25 E CB 0.289 29.998 29.700 0.015 0.000 1.188 25 E HN 0.133 nan 8.360 nan 0.000 0.445 26 L N -0.188 121.007 121.223 -0.047 0.000 2.323 26 L HA 0.235 4.575 4.340 -0.000 0.000 0.265 26 L C 0.107 176.947 176.870 -0.050 0.000 1.012 26 L CA -0.431 54.381 54.840 -0.046 0.000 0.820 26 L CB 1.866 43.873 42.059 -0.086 0.000 1.334 26 L HN -0.202 nan 8.230 nan 0.000 0.427 27 D N 1.101 121.483 120.400 -0.031 0.000 2.870 27 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 27 D C -1.038 175.244 176.300 -0.030 0.000 1.234 27 D CA 0.263 54.248 54.000 -0.026 0.000 0.844 27 D CB -0.071 40.724 40.800 -0.009 0.000 1.051 27 D HN 0.005 nan 8.370 nan 0.000 0.469 28 L N 1.003 122.192 121.223 -0.057 0.000 2.342 28 L HA 0.216 4.555 4.340 -0.000 0.000 0.276 28 L C 1.589 178.421 176.870 -0.064 0.000 0.997 28 L CA -0.162 54.641 54.840 -0.061 0.000 0.838 28 L CB 1.001 42.989 42.059 -0.118 0.000 1.224 28 L HN 0.071 nan 8.230 nan 0.000 0.416 29 T N 3.344 117.889 114.554 -0.016 0.000 2.643 29 T HA -0.075 4.275 4.350 -0.000 0.000 0.256 29 T C 0.465 175.121 174.700 -0.074 0.000 1.061 29 T CA 1.088 63.166 62.100 -0.038 0.000 1.163 29 T CB -0.149 68.727 68.868 0.012 0.000 0.865 29 T HN 0.271 nan 8.240 nan 0.000 0.407 30 Y N 2.446 122.740 120.300 -0.010 0.000 2.402 30 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 30 Y C 0.519 176.372 175.900 -0.079 0.000 1.076 30 Y CA -0.541 57.560 58.100 0.001 0.000 1.299 30 Y CB 0.580 39.107 38.460 0.110 0.000 1.197 30 Y HN 0.453 nan 8.280 nan 0.000 0.517 31 M N 1.689 121.311 119.600 0.036 0.000 2.644 31 M HA 0.826 5.306 4.480 -0.000 0.000 0.304 31 M C -1.990 174.309 176.300 -0.002 0.000 1.215 31 M CA -1.047 54.227 55.300 -0.043 0.000 0.871 31 M CB 1.838 34.373 32.600 -0.109 0.000 1.740 31 M HN 0.201 nan 8.290 nan 0.000 0.464 32 V N 2.476 122.372 119.914 -0.029 0.000 2.398 32 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 32 V C -0.565 175.530 176.094 0.001 0.000 1.026 32 V CA -0.491 61.811 62.300 0.004 0.000 0.868 32 V CB 1.755 33.584 31.823 0.010 0.000 0.982 32 V HN 0.948 nan 8.190 nan 0.000 0.443 33 M N 4.741 124.358 119.600 0.028 0.000 2.336 33 M HA 0.503 4.983 4.480 -0.000 0.000 0.342 33 M C -0.433 175.905 176.300 0.063 0.000 1.128 33 M CA -0.166 55.148 55.300 0.024 0.000 1.016 33 M CB 1.572 34.185 32.600 0.023 0.000 1.665 33 M HN 0.621 nan 8.290 nan 0.000 0.445 34 L N 1.298 122.527 121.223 0.010 0.000 3.223 34 L HA 0.394 4.734 4.340 -0.000 0.000 0.168 34 L C 0.061 176.916 176.870 -0.025 0.000 1.239 34 L CA -0.098 54.727 54.840 -0.026 0.000 0.856 34 L CB 0.358 42.315 42.059 -0.170 0.000 1.415 34 L HN 0.588 nan 8.230 nan 0.000 0.562 35 E N 0.877 121.059 120.200 -0.030 0.000 2.109 35 E HA 0.276 4.625 4.350 -0.000 0.000 0.278 35 E C -1.124 175.414 176.600 -0.103 0.000 0.954 35 E CA -0.194 56.191 56.400 -0.024 0.000 0.779 35 E CB 1.028 30.741 29.700 0.022 0.000 1.093 35 E HN 0.297 nan 8.360 nan 0.000 0.401 36 T N 0.843 115.330 114.554 -0.112 0.000 2.864 36 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 36 T C -0.617 173.957 174.700 -0.209 0.000 1.082 36 T CA -0.917 61.056 62.100 -0.212 0.000 1.009 36 T CB 1.121 69.959 68.868 -0.050 0.000 1.234 36 T HN 0.467 nan 8.240 nan 0.000 0.526 37 H N -0.692 118.413 119.070 0.059 0.000 2.529 37 H HA 0.533 5.088 4.556 -0.000 0.000 0.348 37 H C 0.941 176.311 175.328 0.070 0.000 1.079 37 H CA -1.043 55.038 56.048 0.055 0.000 1.198 37 H CB 2.116 31.901 29.762 0.040 0.000 1.521 37 H HN 0.422 nan 8.280 nan 0.000 0.514 38 V N 2.743 122.776 119.914 0.198 0.000 2.469 38 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 38 V C 2.029 178.222 176.094 0.166 0.000 1.064 38 V CA 2.429 64.837 62.300 0.179 0.000 1.066 38 V CB -0.727 31.171 31.823 0.126 0.000 0.667 38 V HN 0.983 nan 8.190 nan 0.000 0.461 39 A N -1.198 121.702 122.820 0.133 0.000 2.015 39 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 39 A C 1.985 179.629 177.584 0.100 0.000 1.163 39 A CA 1.760 53.857 52.037 0.100 0.000 0.646 39 A CB -0.266 18.773 19.000 0.065 0.000 0.806 39 A HN 0.723 nan 8.150 nan 0.000 0.448 40 Q N -1.472 118.398 119.800 0.117 0.000 2.194 40 Q HA 0.272 4.612 4.340 -0.000 0.000 0.214 40 Q C 1.285 177.328 176.000 0.071 0.000 0.838 40 Q CA -0.371 55.483 55.803 0.085 0.000 0.972 40 Q CB 0.317 29.109 28.738 0.091 0.000 1.131 40 Q HN 0.483 nan 8.270 nan 0.000 0.498 41 L N 1.836 123.114 121.223 0.092 0.000 1.973 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 41 L C 2.340 179.232 176.870 0.036 0.000 1.073 41 L CA 2.075 56.959 54.840 0.072 0.000 0.746 41 L CB -0.391 41.735 42.059 0.112 0.000 0.891 41 L HN 0.073 nan 8.230 nan 0.000 0.433 42 K N -0.528 119.885 120.400 0.022 0.000 2.089 42 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 42 K C 1.806 178.414 176.600 0.013 0.000 1.048 42 K CA 1.855 58.135 56.287 -0.011 0.000 0.926 42 K CB -0.360 32.126 32.500 -0.023 0.000 0.714 42 K HN 0.407 nan 8.250 nan 0.000 0.448 43 A N 0.825 123.663 122.820 0.031 0.000 2.014 43 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 43 A C 2.042 179.664 177.584 0.064 0.000 1.163 43 A CA 0.868 52.930 52.037 0.041 0.000 0.652 43 A CB -0.251 18.767 19.000 0.030 0.000 0.808 43 A HN 0.360 nan 8.150 nan 0.000 0.449 44 L N -0.984 120.270 121.223 0.051 0.000 2.307 44 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 44 L C 2.308 179.231 176.870 0.088 0.000 1.099 44 L CA 0.361 55.244 54.840 0.071 0.000 0.816 44 L CB -0.100 41.979 42.059 0.032 0.000 0.952 44 L HN 0.223 nan 8.230 nan 0.000 0.455 45 V N 0.575 120.517 119.914 0.046 0.000 2.379 45 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 45 V C 2.554 178.659 176.094 0.019 0.000 1.044 45 V CA 1.921 64.234 62.300 0.021 0.000 1.036 45 V CB -0.558 31.261 31.823 -0.007 0.000 0.664 45 V HN 0.499 nan 8.190 nan 0.000 0.453 46 K N -0.297 120.121 120.400 0.030 0.000 2.063 46 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 46 K C 2.260 178.890 176.600 0.051 0.000 1.048 46 K CA 2.215 58.519 56.287 0.027 0.000 0.928 46 K CB -0.486 32.033 32.500 0.031 0.000 0.713 46 K HN 0.482 nan 8.250 nan 0.000 0.442 47 Y N 1.005 121.289 120.300 -0.026 0.000 2.242 47 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 47 Y C 2.206 178.086 175.900 -0.033 0.000 1.137 47 Y CA 1.670 59.755 58.100 -0.024 0.000 1.181 47 Y CB -0.286 38.165 38.460 -0.015 0.000 0.989 47 Y HN 0.236 nan 8.280 nan 0.000 0.527 48 A N -0.551 122.278 122.820 0.016 0.000 2.016 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 48 A C 1.999 179.509 177.584 -0.124 0.000 1.162 48 A CA 1.322 53.318 52.037 -0.069 0.000 0.662 48 A CB -0.419 18.576 19.000 -0.008 0.000 0.812 48 A HN 0.609 nan 8.150 nan 0.000 0.450 49 Q N -0.805 118.935 119.800 -0.100 0.000 2.331 49 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 49 Q C 2.180 178.106 176.000 -0.123 0.000 0.944 49 Q CA 0.803 56.540 55.803 -0.109 0.000 0.892 49 Q CB -0.189 28.500 28.738 -0.080 0.000 0.983 49 Q HN 0.661 nan 8.270 nan 0.000 0.482 50 A N 0.469 123.201 122.820 -0.147 0.000 2.014 50 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 50 A C 2.014 179.481 177.584 -0.196 0.000 1.163 50 A CA 1.295 53.235 52.037 -0.161 0.000 0.652 50 A CB -0.531 18.362 19.000 -0.177 0.000 0.808 50 A HN 0.415 nan 8.150 nan 0.000 0.449 51 G N -1.944 106.708 108.800 -0.246 0.000 3.026 51 G HA2 0.365 4.325 3.960 -0.000 0.000 0.208 51 G HA3 0.365 4.325 3.960 -0.000 0.000 0.208 51 G C 1.123 175.932 174.900 -0.152 0.000 1.169 51 G CA 0.493 45.463 45.100 -0.216 0.000 0.788 51 G HN 1.569 nan 8.290 nan 0.000 0.533 52 G N -0.310 108.407 108.800 -0.139 0.000 2.176 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 52 G C 0.561 175.377 174.900 -0.141 0.000 0.979 52 G CA 0.308 45.336 45.100 -0.120 0.000 0.641 52 G HN 0.453 nan 8.290 nan 0.000 0.530 53 K N 0.394 120.700 120.400 -0.157 0.000 2.090 53 K HA 0.684 5.004 4.320 -0.000 0.000 0.249 53 K C 0.210 176.668 176.600 -0.236 0.000 0.995 53 K CA -0.350 55.824 56.287 -0.189 0.000 0.914 53 K CB 1.097 33.501 32.500 -0.160 0.000 1.057 53 K HN 0.295 nan 8.250 nan 0.000 0.462 54 K N 0.564 120.747 120.400 -0.362 0.000 2.345 54 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 54 K C -0.920 175.515 176.600 -0.275 0.000 0.934 54 K CA -0.736 55.288 56.287 -0.439 0.000 0.801 54 K CB 1.962 33.939 32.500 -0.871 0.000 1.137 54 K HN 0.148 nan 8.250 nan 0.000 0.424 55 V N 4.847 124.696 119.914 -0.108 0.000 2.383 55 V HA 0.290 4.409 4.120 -0.000 0.000 0.275 55 V C -0.338 175.799 176.094 0.071 0.000 1.036 55 V CA -0.795 61.498 62.300 -0.012 0.000 0.889 55 V CB 0.724 32.537 31.823 -0.017 0.000 0.985 55 V HN 0.572 nan 8.190 nan 0.000 0.459 56 L N 6.210 127.493 121.223 0.100 0.000 2.262 56 L HA 0.503 4.842 4.340 -0.000 0.000 0.288 56 L C -0.462 176.437 176.870 0.047 0.000 1.035 56 L CA -0.335 54.564 54.840 0.098 0.000 0.820 56 L CB 1.226 43.352 42.059 0.112 0.000 1.204 56 L HN 0.469 nan 8.230 nan 0.000 0.424 57 L N 3.327 124.569 121.223 0.031 0.000 2.295 57 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 57 L C -0.009 176.871 176.870 0.017 0.000 1.035 57 L CA -0.059 54.805 54.840 0.039 0.000 0.806 57 L CB 0.747 42.828 42.059 0.037 0.000 1.214 57 L HN 0.403 nan 8.230 nan 0.000 0.426 58 H N 4.693 123.780 119.070 0.029 0.000 2.944 58 H HA 0.236 4.792 4.556 -0.001 0.000 0.278 58 H C 0.487 175.847 175.328 0.052 0.000 1.083 58 H CA 0.603 56.674 56.048 0.038 0.000 1.479 58 H CB 1.490 31.274 29.762 0.037 0.000 1.486 58 H HN 0.858 nan 8.280 nan 0.000 0.493 59 A N 3.540 126.426 122.820 0.110 0.000 2.238 59 A HA -0.035 4.285 4.320 -0.000 0.000 0.208 59 A C 1.064 178.736 177.584 0.147 0.000 1.177 59 A CA 0.440 52.545 52.037 0.114 0.000 0.804 59 A CB 0.210 19.252 19.000 0.070 0.000 0.823 59 A HN 0.577 nan 8.150 nan 0.000 0.482 60 D N -0.858 119.666 120.400 0.207 0.000 2.441 60 D HA 0.182 4.822 4.640 -0.000 0.000 0.210 60 D C 0.619 177.007 176.300 0.146 0.000 1.102 60 D CA 0.323 54.431 54.000 0.180 0.000 0.840 60 D CB 0.408 41.337 40.800 0.215 0.000 0.990 60 D HN 0.428 nan 8.370 nan 0.000 0.505 61 L N 0.979 122.291 121.223 0.148 0.000 3.141 61 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 61 L C -0.309 176.614 176.870 0.089 0.000 1.281 61 L CA -0.161 54.732 54.840 0.088 0.000 1.037 61 L CB 1.180 43.251 42.059 0.020 0.000 1.407 61 L HN -0.307 nan 8.230 nan 0.000 0.566 62 V N 0.617 120.596 119.914 0.109 0.000 2.270 62 V HA 0.202 4.322 4.120 -0.000 0.000 0.263 62 V C 0.202 176.366 176.094 0.118 0.000 1.066 62 V CA -0.733 61.635 62.300 0.113 0.000 0.857 62 V CB 0.360 32.264 31.823 0.135 0.000 1.099 62 V HN 0.373 nan 8.190 nan 0.000 0.476 63 N N 3.751 122.537 118.700 0.142 0.000 2.411 63 N HA 0.182 4.922 4.740 -0.000 0.000 0.261 63 N C 1.342 176.919 175.510 0.112 0.000 1.248 63 N CA 1.355 54.492 53.050 0.145 0.000 0.885 63 N CB 1.223 39.850 38.487 0.234 0.000 1.062 63 N HN 0.976 nan 8.380 nan 0.000 0.471 64 G N 0.435 109.272 108.800 0.062 0.000 2.254 64 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.225 64 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.225 64 G C -0.201 174.702 174.900 0.005 0.000 1.003 64 G CA -0.111 45.005 45.100 0.026 0.000 0.622 64 G HN 0.521 nan 8.290 nan 0.000 0.507 65 L N 1.459 122.700 121.223 0.030 0.000 2.334 65 L HA 0.796 5.136 4.340 -0.000 0.000 0.273 65 L C 0.671 177.565 176.870 0.041 0.000 1.013 65 L CA -0.775 54.074 54.840 0.014 0.000 0.816 65 L CB 1.179 43.269 42.059 0.051 0.000 1.278 65 L HN 0.223 nan 8.230 nan 0.000 0.431 66 K N 1.379 121.799 120.400 0.034 0.000 2.679 66 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 66 K C -0.142 176.509 176.600 0.085 0.000 1.040 66 K CA -0.088 56.234 56.287 0.057 0.000 1.002 66 K CB 0.219 32.752 32.500 0.054 0.000 1.276 66 K HN 0.720 nan 8.250 nan 0.000 0.492 67 N N 0.073 118.828 118.700 0.091 0.000 2.517 67 N HA 0.113 4.853 4.740 -0.000 0.000 0.285 67 N C -1.277 174.291 175.510 0.097 0.000 1.528 67 N CA -0.347 52.762 53.050 0.099 0.000 0.892 67 N CB 0.061 38.604 38.487 0.094 0.000 1.356 67 N HN 0.290 nan 8.380 nan 0.000 0.495 68 D N 0.246 120.717 120.400 0.118 0.000 2.349 68 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 68 D C 0.860 177.216 176.300 0.093 0.000 1.315 68 D CA 0.050 54.131 54.000 0.136 0.000 0.937 68 D CB 0.695 41.657 40.800 0.270 0.000 1.133 68 D HN 0.047 nan 8.370 nan 0.000 0.489 69 D N -0.755 119.646 120.400 0.002 0.000 2.117 69 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 69 D C 1.981 178.259 176.300 -0.036 0.000 0.987 69 D CA 1.235 55.186 54.000 -0.081 0.000 0.829 69 D CB -0.301 40.357 40.800 -0.237 0.000 0.961 69 D HN 0.471 nan 8.370 nan 0.000 0.460 70 Y N 1.230 121.570 120.300 0.066 0.000 2.165 70 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 70 Y C 2.530 178.485 175.900 0.092 0.000 1.155 70 Y CA 1.112 59.252 58.100 0.066 0.000 1.164 70 Y CB -0.376 38.103 38.460 0.031 0.000 0.978 70 Y HN -0.056 nan 8.280 nan 0.000 0.513 71 A N -0.336 122.635 122.820 0.251 0.000 2.067 71 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 71 A C 1.993 179.723 177.584 0.243 0.000 1.156 71 A CA 1.065 53.228 52.037 0.211 0.000 0.683 71 A CB -0.475 18.613 19.000 0.148 0.000 0.808 71 A HN 0.356 nan 8.150 nan 0.000 0.455 72 I N 0.131 120.809 120.570 0.179 0.000 2.400 72 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 72 I C 1.709 177.909 176.117 0.137 0.000 1.109 72 I CA 0.951 62.339 61.300 0.146 0.000 1.425 72 I CB -1.459 36.608 38.000 0.112 0.000 1.094 72 I HN 0.250 nan 8.210 nan 0.000 0.425 73 D N 0.929 121.417 120.400 0.147 0.000 2.157 73 D HA -0.289 4.351 4.640 -0.000 0.000 0.191 73 D C 2.110 178.449 176.300 0.065 0.000 1.004 73 D CA 1.515 55.567 54.000 0.086 0.000 0.854 73 D CB -0.451 40.429 40.800 0.134 0.000 0.936 73 D HN 0.315 nan 8.370 nan 0.000 0.446 74 F N 1.183 121.141 119.950 0.013 0.000 2.095 74 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 74 F C 2.346 178.142 175.800 -0.007 0.000 1.104 74 F CA 1.151 59.157 58.000 0.010 0.000 1.232 74 F CB -0.135 38.890 39.000 0.041 0.000 0.987 74 F HN -0.096 nan 8.300 nan 0.000 0.475 75 L N -0.749 120.452 121.223 -0.036 0.000 2.056 75 L HA -0.275 4.065 4.340 -0.000 0.000 0.207 75 L C 2.572 179.349 176.870 -0.155 0.000 1.078 75 L CA 1.244 56.004 54.840 -0.134 0.000 0.749 75 L CB -1.005 41.064 42.059 0.017 0.000 0.901 75 L HN 0.338 nan 8.230 nan 0.000 0.433 76 C N -0.717 118.509 119.300 -0.124 0.000 2.466 76 C HA -0.112 4.347 4.460 -0.000 0.000 0.278 76 C C 3.059 177.922 174.990 -0.212 0.000 1.288 76 C CA 1.415 60.338 59.018 -0.158 0.000 1.722 76 C CB -0.821 26.785 27.740 -0.224 0.000 2.017 76 C HN 0.668 nan 8.230 nan 0.000 0.488 77 T N -1.665 112.740 114.554 -0.247 0.000 2.901 77 T HA 0.014 4.364 4.350 -0.000 0.000 0.252 77 T C 1.490 176.083 174.700 -0.179 0.000 1.035 77 T CA 1.017 62.997 62.100 -0.199 0.000 1.142 77 T CB -0.262 68.505 68.868 -0.168 0.000 0.869 77 T HN 0.527 nan 8.240 nan 0.000 0.442 78 E N -0.339 119.702 120.200 -0.265 0.000 2.431 78 E HA 0.275 4.625 4.350 -0.000 0.000 0.200 78 E C 1.364 177.742 176.600 -0.371 0.000 0.995 78 E CA 0.079 56.296 56.400 -0.306 0.000 0.915 78 E CB 0.376 29.883 29.700 -0.322 0.000 0.930 78 E HN 0.400 nan 8.360 nan 0.000 0.496 79 I N -0.246 120.077 120.570 -0.412 0.000 3.194 79 I HA -0.032 4.138 4.170 -0.000 0.000 0.271 79 I C 0.115 176.136 176.117 -0.161 0.000 1.150 79 I CA 0.325 61.448 61.300 -0.295 0.000 1.440 79 I CB 0.394 38.192 38.000 -0.336 0.000 1.276 79 I HN 0.017 nan 8.210 nan 0.000 0.457 80 C N 2.467 121.681 119.300 -0.144 0.000 2.877 80 C HA -0.086 4.374 4.460 -0.000 0.000 0.269 80 C C -1.855 173.101 174.990 -0.056 0.000 1.132 80 C CA -1.249 57.717 59.018 -0.087 0.000 2.588 80 C CB -2.856 24.837 27.740 -0.078 0.000 1.574 80 C HN 0.282 nan 8.230 nan 0.000 0.439 81 P HA 0.356 nan 4.420 nan 0.000 0.312 81 P C 0.128 177.429 177.300 0.002 0.000 1.308 81 P CA 0.242 63.334 63.100 -0.014 0.000 0.743 81 P CB 0.805 32.507 31.700 0.003 0.000 1.364 82 D N -2.039 118.378 120.400 0.028 0.000 2.427 82 D HA 0.453 5.093 4.640 -0.000 0.000 0.224 82 D C 0.243 176.626 176.300 0.138 0.000 1.157 82 D CA 0.224 54.267 54.000 0.072 0.000 0.828 82 D CB -0.186 40.646 40.800 0.053 0.000 0.974 82 D HN 0.608 nan 8.370 nan 0.000 0.498 83 G N 0.865 109.720 108.800 0.091 0.000 2.351 83 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 83 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 83 G C -1.364 173.563 174.900 0.045 0.000 1.685 83 G CA -1.152 43.998 45.100 0.083 0.000 0.936 83 G HN 0.158 nan 8.290 nan 0.000 0.714 84 I N -0.473 120.108 120.570 0.018 0.000 2.404 84 I HA 0.826 4.995 4.170 -0.000 0.000 0.293 84 I C -0.195 175.884 176.117 -0.065 0.000 0.992 84 I CA -1.327 59.965 61.300 -0.014 0.000 1.149 84 I CB 1.556 39.558 38.000 0.003 0.000 1.315 84 I HN 0.430 nan 8.210 nan 0.000 0.446 85 I N 5.372 125.847 120.570 -0.160 0.000 2.353 85 I HA 0.593 4.763 4.170 -0.000 0.000 0.293 85 I C 0.312 176.259 176.117 -0.283 0.000 0.992 85 I CA -0.172 60.947 61.300 -0.302 0.000 1.268 85 I CB 1.457 39.087 38.000 -0.617 0.000 1.387 85 I HN 0.804 nan 8.210 nan 0.000 0.478 86 S N 2.925 118.523 115.700 -0.169 0.000 2.550 86 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 86 S C 0.240 174.814 174.600 -0.043 0.000 1.145 86 S CA -0.473 57.691 58.200 -0.060 0.000 0.852 86 S CB 2.020 65.211 63.200 -0.015 0.000 1.119 86 S HN 0.639 nan 8.310 nan 0.000 0.465 87 T N 1.869 116.435 114.554 0.021 0.000 2.901 87 T HA 0.204 4.553 4.350 -0.000 0.000 0.252 87 T C 0.876 175.586 174.700 0.017 0.000 1.035 87 T CA 0.536 62.642 62.100 0.011 0.000 1.142 87 T CB -0.183 68.758 68.868 0.122 0.000 0.869 87 T HN 0.521 nan 8.240 nan 0.000 0.442 88 R N 1.267 121.791 120.500 0.041 0.000 2.449 88 R HA 0.208 4.548 4.340 -0.000 0.000 0.296 88 R C 1.507 177.816 176.300 0.014 0.000 1.047 88 R CA -0.033 56.088 56.100 0.036 0.000 1.018 88 R CB 0.531 30.860 30.300 0.049 0.000 0.962 88 R HN 0.344 nan 8.270 nan 0.000 0.428 89 G N 3.357 112.161 108.800 0.006 0.000 2.443 89 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 89 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 89 G C 0.790 175.687 174.900 -0.006 0.000 1.131 89 G CA 0.530 45.626 45.100 -0.007 0.000 0.775 89 G HN 0.722 nan 8.290 nan 0.000 0.547 90 N N 0.680 119.381 118.700 0.001 0.000 2.409 90 N HA 0.139 4.879 4.740 -0.000 0.000 0.179 90 N C 2.320 177.831 175.510 0.001 0.000 1.032 90 N CA 0.604 53.652 53.050 -0.003 0.000 0.898 90 N CB -0.022 38.464 38.487 -0.001 0.000 0.971 90 N HN 0.332 nan 8.380 nan 0.000 0.441 91 A N 1.058 123.885 122.820 0.013 0.000 1.968 91 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 91 A C 1.961 179.552 177.584 0.013 0.000 1.169 91 A CA 0.754 52.805 52.037 0.023 0.000 0.638 91 A CB -0.236 18.785 19.000 0.035 0.000 0.812 91 A HN 0.122 nan 8.150 nan 0.000 0.446 92 I N -0.241 120.328 120.570 -0.002 0.000 2.353 92 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 92 I C 2.509 178.616 176.117 -0.016 0.000 1.119 92 I CA 1.291 62.584 61.300 -0.012 0.000 1.417 92 I CB -1.163 36.823 38.000 -0.023 0.000 1.078 92 I HN 0.393 nan 8.210 nan 0.000 0.421 93 M N 0.352 119.940 119.600 -0.021 0.000 2.086 93 M HA -0.224 4.255 4.480 -0.000 0.000 0.261 93 M C 2.276 178.549 176.300 -0.045 0.000 1.067 93 M CA 1.770 57.050 55.300 -0.034 0.000 1.116 93 M CB -0.575 32.004 32.600 -0.035 0.000 1.348 93 M HN -0.037 nan 8.290 nan 0.000 0.407 94 K N 0.692 121.074 120.400 -0.030 0.000 2.148 94 K HA 0.006 4.325 4.320 -0.000 0.000 0.204 94 K C 1.869 178.471 176.600 0.004 0.000 1.050 94 K CA 1.391 57.659 56.287 -0.032 0.000 0.942 94 K CB -0.344 32.168 32.500 0.020 0.000 0.724 94 K HN 0.300 nan 8.250 nan 0.000 0.446 95 A N 0.727 123.568 122.820 0.035 0.000 1.898 95 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 95 A C 1.866 179.467 177.584 0.027 0.000 1.181 95 A CA 1.623 53.697 52.037 0.063 0.000 0.620 95 A CB -0.358 18.665 19.000 0.038 0.000 0.819 95 A HN 0.273 nan 8.150 nan 0.000 0.442 96 K N -0.421 119.970 120.400 -0.015 0.000 2.147 96 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 96 K C 2.118 178.679 176.600 -0.065 0.000 1.049 96 K CA 1.421 57.689 56.287 -0.032 0.000 0.936 96 K CB -0.149 32.329 32.500 -0.037 0.000 0.722 96 K HN 0.589 nan 8.250 nan 0.000 0.446 97 Q N -0.357 119.364 119.800 -0.131 0.000 2.369 97 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 97 Q C 0.617 176.412 176.000 -0.342 0.000 0.963 97 Q CA 0.772 56.428 55.803 -0.244 0.000 0.894 97 Q CB 0.244 28.786 28.738 -0.325 0.000 0.965 97 Q HN 0.450 nan 8.270 nan 0.000 0.475 98 H N -0.167 118.895 119.070 -0.013 0.000 2.486 98 H HA 0.228 4.783 4.556 -0.000 0.000 0.284 98 H C -0.272 175.048 175.328 -0.013 0.000 1.103 98 H CA -0.062 55.979 56.048 -0.012 0.000 1.089 98 H CB 0.393 30.149 29.762 -0.009 0.000 1.603 98 H HN 0.096 nan 8.280 nan 0.000 0.557 99 K N 0.554 120.985 120.400 0.050 0.000 3.077 99 K HA -0.158 4.162 4.320 -0.000 0.000 0.264 99 K C -0.080 176.538 176.600 0.029 0.000 1.008 99 K CA 0.270 56.572 56.287 0.025 0.000 0.740 99 K CB -0.731 31.780 32.500 0.018 0.000 1.273 99 K HN 0.231 nan 8.250 nan 0.000 0.477 100 M N 0.865 120.487 119.600 0.038 0.000 2.367 100 M HA 0.218 4.698 4.480 -0.000 0.000 0.339 100 M C 0.397 176.706 176.300 0.014 0.000 1.177 100 M CA -0.648 54.671 55.300 0.032 0.000 1.068 100 M CB 1.267 33.895 32.600 0.045 0.000 1.602 100 M HN 0.248 nan 8.290 nan 0.000 0.457 101 L N 3.106 124.339 121.223 0.015 0.000 2.617 101 L HA 0.070 4.409 4.340 -0.000 0.000 0.282 101 L C 0.051 176.928 176.870 0.010 0.000 1.174 101 L CA -0.209 54.635 54.840 0.006 0.000 1.016 101 L CB 0.066 42.138 42.059 0.021 0.000 1.337 101 L HN 0.785 nan 8.230 nan 0.000 0.460 102 A N 7.028 129.846 122.820 -0.004 0.000 3.016 102 A HA 0.270 4.590 4.320 -0.000 0.000 0.303 102 A C -0.026 177.546 177.584 -0.020 0.000 1.507 102 A CA -0.447 51.583 52.037 -0.010 0.000 1.196 102 A CB -0.181 18.812 19.000 -0.012 0.000 1.169 102 A HN 0.752 nan 8.150 nan 0.000 0.544 103 I N 0.947 121.506 120.570 -0.020 0.000 2.396 103 I HA 0.176 4.345 4.170 -0.000 0.000 0.289 103 I C 0.150 176.227 176.117 -0.067 0.000 1.056 103 I CA -0.196 61.088 61.300 -0.027 0.000 1.365 103 I CB 0.689 38.691 38.000 0.003 0.000 1.407 103 I HN 0.593 nan 8.210 nan 0.000 0.509 104 Q N 7.834 127.593 119.800 -0.068 0.000 2.274 104 Q HA 0.294 4.634 4.340 -0.000 0.000 0.256 104 Q C -0.571 175.353 176.000 -0.127 0.000 0.927 104 Q CA -0.733 55.015 55.803 -0.092 0.000 0.939 104 Q CB 1.110 29.801 28.738 -0.078 0.000 1.201 104 Q HN 0.686 nan 8.270 nan 0.000 0.426 105 R N 3.056 123.455 120.500 -0.169 0.000 2.441 105 R HA 0.371 4.710 4.340 -0.000 0.000 0.284 105 R C -1.157 174.907 176.300 -0.392 0.000 1.070 105 R CA -0.307 55.641 56.100 -0.253 0.000 1.047 105 R CB 0.557 30.716 30.300 -0.235 0.000 1.016 105 R HN 0.413 nan 8.270 nan 0.000 0.477 106 L N 4.541 125.498 121.223 -0.443 0.000 2.464 106 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 106 L C -1.570 175.052 176.870 -0.414 0.000 0.965 106 L CA -0.353 54.218 54.840 -0.448 0.000 0.833 106 L CB 1.695 43.640 42.059 -0.190 0.000 1.296 106 L HN 0.420 nan 8.230 nan 0.000 0.405 107 F N 4.682 124.665 119.950 0.055 0.000 2.415 107 F HA 0.481 5.008 4.527 -0.001 0.000 0.348 107 F C 0.508 176.351 175.800 0.072 0.000 1.119 107 F CA -0.953 57.082 58.000 0.058 0.000 1.069 107 F CB 0.969 40.000 39.000 0.051 0.000 1.124 107 F HN 0.175 nan 8.300 nan 0.000 0.472 108 M N 5.019 124.759 119.600 0.233 0.000 3.237 108 M HA 0.189 4.668 4.480 -0.000 0.000 0.266 108 M C 0.545 176.936 176.300 0.151 0.000 1.456 108 M CA 0.372 55.780 55.300 0.180 0.000 1.593 108 M CB -0.945 31.733 32.600 0.129 0.000 1.129 108 M HN 0.733 nan 8.290 nan 0.000 0.547 109 I N 0.257 120.925 120.570 0.163 0.000 2.490 109 I HA -0.023 4.147 4.170 -0.000 0.000 0.234 109 I C 0.844 177.008 176.117 0.079 0.000 1.066 109 I CA 0.778 62.144 61.300 0.109 0.000 1.405 109 I CB 0.096 38.160 38.000 0.107 0.000 1.191 109 I HN 0.428 nan 8.210 nan 0.000 0.433 110 D N -1.003 119.450 120.400 0.089 0.000 2.837 110 D HA 0.139 4.779 4.640 -0.000 0.000 0.294 110 D C 0.747 177.102 176.300 0.091 0.000 1.158 110 D CA 0.088 54.129 54.000 0.067 0.000 1.073 110 D CB 0.362 41.192 40.800 0.051 0.000 1.419 110 D HN 0.072 nan 8.370 nan 0.000 0.584 111 S N -0.863 114.879 115.700 0.069 0.000 2.383 111 S HA -0.162 4.307 4.470 -0.000 0.000 0.227 111 S C 1.922 176.598 174.600 0.126 0.000 1.026 111 S CA 1.523 59.778 58.200 0.091 0.000 0.981 111 S CB -0.631 62.601 63.200 0.053 0.000 0.818 111 S HN 0.418 nan 8.310 nan 0.000 0.472 112 S N 1.516 117.271 115.700 0.092 0.000 2.402 112 S HA 0.143 4.613 4.470 -0.000 0.000 0.229 112 S C 2.032 176.688 174.600 0.093 0.000 1.021 112 S CA 0.961 59.209 58.200 0.081 0.000 0.974 112 S CB -0.723 62.513 63.200 0.060 0.000 0.800 112 S HN 0.754 nan 8.310 nan 0.000 0.484 113 A N -0.343 122.547 122.820 0.116 0.000 1.930 113 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 113 A C 1.935 179.600 177.584 0.134 0.000 1.176 113 A CA 1.187 53.301 52.037 0.127 0.000 0.632 113 A CB -0.935 18.158 19.000 0.156 0.000 0.819 113 A HN 0.698 nan 8.150 nan 0.000 0.445 114 Y N 1.362 121.687 120.300 0.042 0.000 2.163 114 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 114 Y C 2.178 178.091 175.900 0.021 0.000 1.136 114 Y CA 2.094 60.212 58.100 0.029 0.000 1.147 114 Y CB -0.165 38.311 38.460 0.026 0.000 0.987 114 Y HN 0.306 nan 8.280 nan 0.000 0.509 115 N N 0.355 119.113 118.700 0.096 0.000 2.142 115 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 115 N C 1.626 177.107 175.510 -0.047 0.000 1.023 115 N CA 1.550 54.608 53.050 0.014 0.000 0.852 115 N CB -0.254 38.284 38.487 0.084 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 K N -0.036 120.354 120.400 -0.015 0.000 2.155 116 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 116 K C 2.012 178.581 176.600 -0.051 0.000 1.052 116 K CA 0.852 57.128 56.287 -0.019 0.000 0.948 116 K CB -0.148 32.359 32.500 0.013 0.000 0.728 116 K HN 0.156 nan 8.250 nan 0.000 0.448 117 G N 1.314 110.066 108.800 -0.081 0.000 2.421 117 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 117 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 117 G C 1.639 176.440 174.900 -0.165 0.000 1.171 117 G CA 1.224 46.254 45.100 -0.117 0.000 0.775 117 G HN 0.234 nan 8.290 nan 0.000 0.543 118 V N -0.728 119.030 119.914 -0.261 0.000 2.427 118 V HA 0.094 4.214 4.120 -0.000 0.000 0.248 118 V C 2.959 178.975 176.094 -0.130 0.000 1.051 118 V CA 1.819 63.978 62.300 -0.235 0.000 1.048 118 V CB -1.102 30.518 31.823 -0.337 0.000 0.666 118 V HN 0.407 nan 8.190 nan 0.000 0.456 119 A N 0.718 123.477 122.820 -0.103 0.000 1.902 119 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 119 A C 2.186 179.739 177.584 -0.051 0.000 1.181 119 A CA 2.228 54.229 52.037 -0.060 0.000 0.623 119 A CB -0.709 18.267 19.000 -0.040 0.000 0.818 119 A HN 0.568 nan 8.150 nan 0.000 0.443 120 L N -0.328 120.862 121.223 -0.055 0.000 2.093 120 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 120 L C 2.222 179.062 176.870 -0.050 0.000 1.085 120 L CA 1.441 56.255 54.840 -0.044 0.000 0.755 120 L CB -0.343 41.692 42.059 -0.040 0.000 0.904 120 L HN 0.427 nan 8.230 nan 0.000 0.435 121 I N -0.892 119.638 120.570 -0.066 0.000 2.208 121 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 121 I C 2.502 178.591 176.117 -0.047 0.000 1.097 121 I CA 1.342 62.605 61.300 -0.062 0.000 1.363 121 I CB -0.171 37.781 38.000 -0.079 0.000 1.051 121 I HN 0.371 nan 8.210 nan 0.000 0.413 122 Q N 1.200 120.972 119.800 -0.047 0.000 2.124 122 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 122 Q C 2.029 178.011 176.000 -0.029 0.000 0.977 122 Q CA 1.832 57.614 55.803 -0.035 0.000 0.850 122 Q CB -0.154 28.564 28.738 -0.034 0.000 0.901 122 Q HN 0.372 nan 8.270 nan 0.000 0.429 123 K N -0.928 119.453 120.400 -0.030 0.000 2.031 123 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 123 K C 1.605 178.190 176.600 -0.026 0.000 1.049 123 K CA 1.562 57.834 56.287 -0.026 0.000 0.939 123 K CB 0.019 32.505 32.500 -0.023 0.000 0.717 123 K HN 0.224 nan 8.250 nan 0.000 0.438 124 V N -2.592 117.304 119.914 -0.029 0.000 3.565 124 V HA 0.132 4.252 4.120 -0.000 0.000 0.260 124 V C -0.353 175.724 176.094 -0.029 0.000 1.231 124 V CA -0.376 61.907 62.300 -0.029 0.000 1.100 124 V CB 0.155 31.961 31.823 -0.029 0.000 0.807 124 V HN 0.284 nan 8.190 nan 0.000 0.454 125 Q N 0.746 120.528 119.800 -0.029 0.000 2.443 125 Q HA -0.114 4.226 4.340 -0.000 0.000 0.362 125 Q C -2.207 173.776 176.000 -0.028 0.000 1.423 125 Q CA 1.075 56.862 55.803 -0.027 0.000 1.037 125 Q CB -1.751 26.973 28.738 -0.024 0.000 1.208 125 Q HN 0.625 nan 8.270 nan 0.000 0.334 126 P HA 0.075 nan 4.420 nan 0.000 0.274 126 P C 0.429 177.713 177.300 -0.027 0.000 1.231 126 P CA -0.238 62.844 63.100 -0.030 0.000 0.790 126 P CB 0.693 32.371 31.700 -0.037 0.000 0.951 127 D N -0.418 119.965 120.400 -0.027 0.000 2.269 127 D HA -0.013 4.626 4.640 -0.000 0.000 0.208 127 D C 0.572 176.857 176.300 -0.025 0.000 0.963 127 D CA 1.011 54.992 54.000 -0.032 0.000 0.864 127 D CB 0.072 40.847 40.800 -0.042 0.000 0.936 127 D HN 0.286 nan 8.370 nan 0.000 0.505 128 C N 0.208 119.501 119.300 -0.011 0.000 3.285 128 C HA 0.566 5.026 4.460 -0.000 0.000 0.325 128 C C -1.688 173.295 174.990 -0.012 0.000 1.304 128 C CA -0.919 58.105 59.018 0.009 0.000 1.319 128 C CB 1.175 28.957 27.740 0.070 0.000 1.640 128 C HN 0.192 nan 8.230 nan 0.000 0.477 129 I N 2.038 122.599 120.570 -0.016 0.000 2.468 129 I HA 0.491 4.661 4.170 -0.000 0.000 0.284 129 I C -0.362 175.728 176.117 -0.044 0.000 1.038 129 I CA -0.294 60.981 61.300 -0.041 0.000 1.083 129 I CB 1.432 39.404 38.000 -0.048 0.000 1.223 129 I HN 0.669 nan 8.210 nan 0.000 0.443 130 E N 5.584 125.746 120.200 -0.063 0.000 2.259 130 E HA 0.384 4.734 4.350 -0.000 0.000 0.281 130 E C -1.542 175.018 176.600 -0.066 0.000 1.037 130 E CA -0.646 55.719 56.400 -0.059 0.000 0.854 130 E CB 1.303 30.968 29.700 -0.060 0.000 1.051 130 E HN 0.494 nan 8.360 nan 0.000 0.409 131 L N 5.069 126.273 121.223 -0.031 0.000 2.329 131 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 131 L C -1.012 175.874 176.870 0.027 0.000 1.014 131 L CA -0.570 54.264 54.840 -0.010 0.000 0.814 131 L CB 1.579 43.646 42.059 0.013 0.000 1.257 131 L HN 0.528 nan 8.230 nan 0.000 0.424 132 L N 5.141 126.401 121.223 0.063 0.000 2.431 132 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 132 L C -2.287 174.672 176.870 0.148 0.000 0.978 132 L CA -1.325 53.590 54.840 0.125 0.000 0.822 132 L CB 1.951 44.137 42.059 0.211 0.000 1.310 132 L HN 0.414 nan 8.230 nan 0.000 0.409 133 P HA 0.174 nan 4.420 nan 0.000 0.275 133 P C 0.328 177.664 177.300 0.059 0.000 1.266 133 P CA -0.364 62.786 63.100 0.083 0.000 0.793 133 P CB 0.793 32.531 31.700 0.063 0.000 1.074 134 G N -0.443 108.385 108.800 0.046 0.000 3.434 134 G HA2 0.247 4.206 3.960 -0.000 0.000 0.258 134 G HA3 0.247 4.206 3.960 -0.000 0.000 0.258 134 G C 0.787 175.701 174.900 0.022 0.000 1.128 134 G CA -0.251 44.867 45.100 0.030 0.000 0.792 134 G HN 0.547 nan 8.290 nan 0.000 0.539 135 I N -2.312 118.272 120.570 0.024 0.000 3.707 135 I HA 0.518 4.688 4.170 -0.000 0.000 0.330 135 I C -0.429 175.697 176.117 0.015 0.000 1.572 135 I CA -0.477 60.833 61.300 0.017 0.000 1.104 135 I CB 0.426 38.435 38.000 0.014 0.000 1.240 135 I HN -0.154 nan 8.210 nan 0.000 0.475 136 I N 2.284 122.866 120.570 0.018 0.000 2.503 136 I HA 0.366 4.535 4.170 -0.000 0.000 0.277 136 I C -1.890 174.234 176.117 0.012 0.000 1.078 136 I CA -1.556 59.752 61.300 0.014 0.000 1.184 136 I CB 0.966 38.976 38.000 0.016 0.000 1.353 136 I HN -0.090 nan 8.210 nan 0.000 0.490 137 P HA -0.111 nan 4.420 nan 0.000 0.221 137 P C 1.378 178.681 177.300 0.005 0.000 1.150 137 P CA 0.911 64.015 63.100 0.007 0.000 0.800 137 P CB 0.384 32.087 31.700 0.005 0.000 0.787 138 E N -0.279 119.921 120.200 0.000 0.000 2.106 138 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 138 E C 1.835 178.430 176.600 -0.008 0.000 0.984 138 E CA 0.844 57.240 56.400 -0.006 0.000 0.806 138 E CB -0.047 29.645 29.700 -0.014 0.000 0.750 138 E HN 0.162 nan 8.360 nan 0.000 0.458 139 Q N -0.189 119.607 119.800 -0.006 0.000 2.269 139 Q HA -0.036 4.303 4.340 -0.000 0.000 0.201 139 Q C 2.253 178.276 176.000 0.039 0.000 0.946 139 Q CA 0.473 56.276 55.803 0.000 0.000 0.877 139 Q CB 0.267 29.003 28.738 -0.004 0.000 0.963 139 Q HN 0.231 nan 8.270 nan 0.000 0.472 140 V N 1.106 121.038 119.914 0.031 0.000 2.427 140 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 140 V C 2.400 178.509 176.094 0.026 0.000 1.051 140 V CA 1.682 64.000 62.300 0.030 0.000 1.048 140 V CB -0.361 31.472 31.823 0.018 0.000 0.666 140 V HN 0.379 nan 8.190 nan 0.000 0.456 141 Q N -0.325 119.486 119.800 0.019 0.000 2.083 141 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 141 Q C 2.349 178.366 176.000 0.029 0.000 0.969 141 Q CA 1.273 57.087 55.803 0.017 0.000 0.838 141 Q CB 0.016 28.760 28.738 0.011 0.000 0.900 141 Q HN 0.551 nan 8.270 nan 0.000 0.436 142 K N -0.290 120.130 120.400 0.034 0.000 2.147 142 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 142 K C 1.972 178.631 176.600 0.098 0.000 1.049 142 K CA 0.965 57.282 56.287 0.051 0.000 0.936 142 K CB 0.058 32.571 32.500 0.023 0.000 0.722 142 K HN 0.300 nan 8.250 nan 0.000 0.446 143 M N 0.152 119.816 119.600 0.107 0.000 2.394 143 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 143 M C 1.971 178.303 176.300 0.053 0.000 1.098 143 M CA 1.218 56.585 55.300 0.111 0.000 1.149 143 M CB -0.180 32.495 32.600 0.125 0.000 1.369 143 M HN 0.181 nan 8.290 nan 0.000 0.450 144 T N -1.804 112.769 114.554 0.032 0.000 3.007 144 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 144 T C 1.560 176.268 174.700 0.015 0.000 1.107 144 T CA 0.903 63.002 62.100 -0.000 0.000 1.118 144 T CB -0.207 68.649 68.868 -0.020 0.000 0.889 144 T HN 0.448 nan 8.240 nan 0.000 0.506 145 Q N -0.104 119.721 119.800 0.042 0.000 2.339 145 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 145 Q C 2.323 178.366 176.000 0.072 0.000 0.925 145 Q CA 0.232 56.072 55.803 0.061 0.000 0.898 145 Q CB 0.109 28.877 28.738 0.051 0.000 1.013 145 Q HN 0.227 nan 8.270 nan 0.000 0.504 146 K N 0.180 120.620 120.400 0.067 0.000 2.057 146 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 146 K C 0.466 177.098 176.600 0.053 0.000 1.050 146 K CA 0.799 57.123 56.287 0.061 0.000 0.935 146 K CB 0.118 32.657 32.500 0.066 0.000 0.715 146 K HN 0.048 nan 8.250 nan 0.000 0.439 147 L N -2.190 119.067 121.223 0.056 0.000 2.409 147 L HA 0.200 4.540 4.340 -0.000 0.000 0.255 147 L C 0.251 177.184 176.870 0.105 0.000 1.027 147 L CA -0.471 54.411 54.840 0.070 0.000 0.834 147 L CB 1.943 44.020 42.059 0.029 0.000 1.426 147 L HN -0.060 nan 8.230 nan 0.000 0.411 148 H N 0.466 119.531 119.070 -0.009 0.000 2.551 148 H HA 0.436 4.992 4.556 -0.001 0.000 0.271 148 H C -0.160 175.161 175.328 -0.011 0.000 0.984 148 H CA 0.031 56.074 56.048 -0.008 0.000 1.164 148 H CB 0.019 29.775 29.762 -0.009 0.000 1.437 148 H HN 0.238 nan 8.280 nan 0.000 0.550 149 I N 2.928 123.513 120.570 0.025 0.000 2.517 149 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 149 I C -1.887 174.205 176.117 -0.041 0.000 1.106 149 I CA -1.813 59.481 61.300 -0.010 0.000 1.402 149 I CB 0.810 38.805 38.000 -0.008 0.000 1.399 149 I HN 0.059 nan 8.210 nan 0.000 0.535 150 P HA 0.011 nan 4.420 nan 0.000 0.266 150 P C -0.664 176.629 177.300 -0.013 0.000 1.195 150 P CA -0.079 63.000 63.100 -0.036 0.000 0.768 150 P CB 0.511 32.207 31.700 -0.008 0.000 0.838 151 V N 1.730 121.635 119.914 -0.015 0.000 2.715 151 V HA 0.626 4.745 4.120 -0.000 0.000 0.310 151 V C -0.628 175.457 176.094 -0.015 0.000 1.054 151 V CA -0.750 61.542 62.300 -0.013 0.000 0.928 151 V CB 1.892 33.707 31.823 -0.013 0.000 1.007 151 V HN 0.210 nan 8.190 nan 0.000 0.437 152 I N 3.278 123.832 120.570 -0.028 0.000 2.441 152 I HA 0.736 4.906 4.170 -0.000 0.000 0.295 152 I C 0.527 176.625 176.117 -0.032 0.000 0.994 152 I CA -0.574 60.695 61.300 -0.053 0.000 1.144 152 I CB 1.469 39.413 38.000 -0.094 0.000 1.314 152 I HN 0.981 nan 8.210 nan 0.000 0.445 153 A N 4.171 126.975 122.820 -0.027 0.000 2.290 153 A HA 0.828 5.147 4.320 -0.000 0.000 0.310 153 A C 0.188 177.772 177.584 -0.000 0.000 1.202 153 A CA -0.341 51.693 52.037 -0.005 0.000 0.837 153 A CB 0.960 19.960 19.000 0.000 0.000 1.139 153 A HN 0.931 nan 8.150 nan 0.000 0.509 154 G N 0.098 108.911 108.800 0.022 0.000 2.701 154 G HA2 0.747 4.707 3.960 -0.000 0.000 0.300 154 G HA3 0.747 4.707 3.960 -0.000 0.000 0.300 154 G C -0.174 174.762 174.900 0.060 0.000 1.410 154 G CA 0.087 45.211 45.100 0.039 0.000 1.014 154 G HN 2.190 nan 8.290 nan 0.000 0.509 155 G N 0.055 108.890 108.800 0.059 0.000 3.233 155 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 155 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 155 G C 0.425 175.352 174.900 0.045 0.000 1.153 155 G CA -0.214 44.924 45.100 0.064 0.000 0.853 155 G HN 1.883 nan 8.290 nan 0.000 0.582 156 L N -0.344 120.901 121.223 0.037 0.000 4.884 156 L HA -0.232 4.107 4.340 -0.000 0.000 0.430 156 L C 1.009 177.884 176.870 0.008 0.000 1.087 156 L CA 1.014 55.867 54.840 0.021 0.000 1.033 156 L CB -1.461 40.611 42.059 0.022 0.000 2.030 156 L HN 0.677 nan 8.230 nan 0.000 0.762 157 I N 0.626 121.200 120.570 0.007 0.000 2.406 157 I HA 0.016 4.186 4.170 -0.000 0.000 0.293 157 I C 1.507 177.602 176.117 -0.036 0.000 1.101 157 I CA 0.703 61.999 61.300 -0.007 0.000 1.334 157 I CB 0.471 38.472 38.000 0.001 0.000 1.421 157 I HN 0.130 nan 8.210 nan 0.000 0.513 158 E N 2.552 122.729 120.200 -0.038 0.000 2.290 158 E HA 0.028 4.378 4.350 -0.000 0.000 0.199 158 E C 0.647 177.198 176.600 -0.081 0.000 0.912 158 E CA 0.388 56.749 56.400 -0.066 0.000 0.924 158 E CB 0.472 30.162 29.700 -0.017 0.000 0.901 158 E HN 0.739 nan 8.360 nan 0.000 0.487 159 T N -2.100 112.433 114.554 -0.034 0.000 2.943 159 T HA 0.286 4.636 4.350 -0.000 0.000 0.284 159 T C 0.950 175.638 174.700 -0.020 0.000 1.015 159 T CA -0.670 61.419 62.100 -0.018 0.000 1.042 159 T CB 1.860 70.733 68.868 0.008 0.000 1.055 159 T HN -0.258 nan 8.240 nan 0.000 0.500 160 S N 0.527 116.221 115.700 -0.010 0.000 2.447 160 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 160 S C 1.739 176.341 174.600 0.004 0.000 1.006 160 S CA 0.945 59.144 58.200 -0.002 0.000 0.957 160 S CB -0.401 62.803 63.200 0.007 0.000 0.773 160 S HN 0.837 nan 8.310 nan 0.000 0.507 161 E N 1.544 121.748 120.200 0.005 0.000 2.072 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 161 E C 2.167 178.769 176.600 0.004 0.000 0.985 161 E CA 0.983 57.387 56.400 0.006 0.000 0.801 161 E CB -0.158 29.546 29.700 0.008 0.000 0.750 161 E HN 0.523 nan 8.360 nan 0.000 0.452 162 Q N 0.062 119.863 119.800 0.002 0.000 2.123 162 Q HA -0.086 4.253 4.340 -0.000 0.000 0.199 162 Q C 2.261 178.262 176.000 0.002 0.000 0.966 162 Q CA 1.104 56.908 55.803 0.002 0.000 0.845 162 Q CB 0.065 28.802 28.738 -0.000 0.000 0.907 162 Q HN 0.149 nan 8.270 nan 0.000 0.439 163 V N 1.628 121.542 119.914 -0.000 0.000 2.295 163 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 163 V C 1.809 177.905 176.094 0.004 0.000 1.049 163 V CA 1.798 64.099 62.300 0.002 0.000 1.024 163 V CB -0.555 31.270 31.823 0.004 0.000 0.648 163 V HN 0.399 nan 8.190 nan 0.000 0.447 164 N N -0.077 118.626 118.700 0.004 0.000 2.084 164 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 164 N C 1.972 177.484 175.510 0.004 0.000 1.030 164 N CA 1.474 54.527 53.050 0.005 0.000 0.849 164 N CB -0.357 38.134 38.487 0.006 0.000 1.012 164 N HN 0.577 nan 8.380 nan 0.000 0.423 165 Q N 0.142 119.945 119.800 0.004 0.000 2.061 165 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 165 Q C 2.028 178.031 176.000 0.004 0.000 0.984 165 Q CA 1.186 56.992 55.803 0.004 0.000 0.846 165 Q CB -0.253 28.488 28.738 0.004 0.000 0.902 165 Q HN 0.125 nan 8.270 nan 0.000 0.421 166 V N 0.499 120.415 119.914 0.004 0.000 2.667 166 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 166 V C 1.831 177.926 176.094 0.001 0.000 1.065 166 V CA 1.136 63.438 62.300 0.003 0.000 1.083 166 V CB -0.141 31.685 31.823 0.005 0.000 0.692 166 V HN 0.340 nan 8.190 nan 0.000 0.468 167 I N 0.048 120.618 120.570 0.000 0.000 2.500 167 I HA -0.089 4.081 4.170 -0.000 0.000 0.252 167 I C 2.491 178.608 176.117 -0.001 0.000 1.142 167 I CA 1.158 62.457 61.300 -0.002 0.000 1.451 167 I CB -0.381 37.619 38.000 -0.000 0.000 1.093 167 I HN 0.342 nan 8.210 nan 0.000 0.430 168 A N -0.206 122.614 122.820 0.001 0.000 2.066 168 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 168 A C 2.322 179.906 177.584 0.001 0.000 1.157 168 A CA 1.480 53.518 52.037 0.001 0.000 0.670 168 A CB -0.386 18.616 19.000 0.003 0.000 0.804 168 A HN 0.366 nan 8.150 nan 0.000 0.453 169 S N -1.661 114.039 115.700 0.001 0.000 2.527 169 S HA 0.328 4.797 4.470 -0.000 0.000 0.222 169 S C 1.343 175.942 174.600 -0.002 0.000 0.985 169 S CA 0.857 59.058 58.200 0.002 0.000 0.921 169 S CB 0.214 63.416 63.200 0.004 0.000 0.772 169 S HN 1.480 nan 8.310 nan 0.000 0.529 170 G N 0.629 109.425 108.800 -0.006 0.000 2.200 170 G HA2 0.018 3.978 3.960 -0.000 0.000 0.145 170 G HA3 0.018 3.978 3.960 -0.000 0.000 0.145 170 G C 0.015 174.904 174.900 -0.019 0.000 1.021 170 G CA -0.372 44.718 45.100 -0.016 0.000 0.720 170 G HN 0.677 nan 8.290 nan 0.000 0.494 171 A N 0.309 123.122 122.820 -0.011 0.000 2.451 171 A HA 0.700 5.020 4.320 -0.000 0.000 0.266 171 A C 1.314 178.890 177.584 -0.012 0.000 1.119 171 A CA 0.326 52.355 52.037 -0.013 0.000 0.786 171 A CB 0.291 19.284 19.000 -0.012 0.000 1.061 171 A HN 0.869 nan 8.150 nan 0.000 0.503 172 I N 1.447 122.012 120.570 -0.008 0.000 2.830 172 I HA 0.141 4.311 4.170 -0.000 0.000 0.263 172 I C 1.010 177.133 176.117 0.010 0.000 1.230 172 I CA 1.569 62.877 61.300 0.012 0.000 1.480 172 I CB 0.023 38.047 38.000 0.040 0.000 1.095 172 I HN 0.778 nan 8.210 nan 0.000 0.455 173 A N -1.069 121.729 122.820 -0.036 0.000 2.540 173 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 173 A C -1.571 175.961 177.584 -0.085 0.000 1.083 173 A CA -0.472 51.514 52.037 -0.085 0.000 0.650 173 A CB 1.193 20.066 19.000 -0.212 0.000 1.292 173 A HN -0.222 nan 8.150 nan 0.000 0.435 174 V N 1.426 121.291 119.914 -0.082 0.000 2.531 174 V HA 0.619 4.739 4.120 -0.000 0.000 0.301 174 V C -0.052 176.011 176.094 -0.053 0.000 1.034 174 V CA -0.024 62.247 62.300 -0.049 0.000 0.865 174 V CB 2.001 33.816 31.823 -0.013 0.000 0.995 174 V HN 1.167 nan 8.190 nan 0.000 0.424 175 T N 0.897 115.427 114.554 -0.041 0.000 2.767 175 T HA 0.676 5.026 4.350 -0.000 0.000 0.288 175 T C -0.215 174.514 174.700 0.050 0.000 0.963 175 T CA -0.548 61.545 62.100 -0.011 0.000 1.019 175 T CB 1.538 70.393 68.868 -0.023 0.000 0.923 175 T HN 0.700 nan 8.240 nan 0.000 0.468 176 T N 0.334 114.957 114.554 0.115 0.000 2.894 176 T HA 0.522 4.872 4.350 -0.000 0.000 0.309 176 T C 0.452 175.326 174.700 0.289 0.000 1.208 176 T CA -0.258 61.934 62.100 0.154 0.000 1.016 176 T CB 1.609 70.545 68.868 0.113 0.000 1.192 176 T HN 0.774 nan 8.240 nan 0.000 0.491 177 S N 2.585 118.402 115.700 0.194 0.000 2.593 177 S HA 0.243 4.713 4.470 -0.000 0.000 0.236 177 S C 0.384 174.883 174.600 -0.169 0.000 0.991 177 S CA -0.521 57.820 58.200 0.235 0.000 0.963 177 S CB -0.261 63.113 63.200 0.290 0.000 0.865 177 S HN 0.659 nan 8.310 nan 0.000 0.488 178 N N 2.373 120.910 118.700 -0.271 0.000 2.431 178 N HA 0.103 4.842 4.740 -0.000 0.000 0.265 178 N C 0.716 175.608 175.510 -1.031 0.000 1.184 178 N CA 0.158 52.921 53.050 -0.478 0.000 0.943 178 N CB 0.982 39.268 38.487 -0.336 0.000 1.080 178 N HN 0.436 nan 8.380 nan 0.000 0.477 179 K N 2.267 122.084 120.400 -0.972 0.000 2.103 179 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 179 K C 1.291 177.572 176.600 -0.533 0.000 1.052 179 K CA 0.966 56.556 56.287 -1.161 0.000 0.945 179 K CB -0.005 32.145 32.500 -0.584 0.000 0.722 179 K HN 0.656 nan 8.250 nan 0.000 0.443 180 H N 0.263 119.142 119.070 -0.317 0.000 2.568 180 H HA 0.102 4.658 4.556 -0.001 0.000 0.302 180 H C 0.236 175.518 175.328 -0.077 0.000 1.065 180 H CA -0.077 55.895 56.048 -0.128 0.000 1.140 180 H CB -0.090 29.616 29.762 -0.093 0.000 1.474 180 H HN 0.161 nan 8.280 nan 0.000 0.545 181 L N -4.961 116.065 121.223 -0.328 0.000 3.347 181 L HA 0.364 4.704 4.340 -0.000 0.000 0.306 181 L C 0.344 177.273 176.870 0.099 0.000 1.301 181 L CA -0.594 54.167 54.840 -0.131 0.000 0.985 181 L CB 0.018 41.950 42.059 -0.212 0.000 1.400 181 L HN -0.057 nan 8.230 nan 0.000 0.601 182 W N 1.237 122.516 121.300 -0.034 0.000 2.726 182 W HA 0.163 4.823 4.660 -0.000 0.000 0.285 182 W C 2.338 178.855 176.519 -0.004 0.000 1.110 182 W CA 1.345 58.679 57.345 -0.017 0.000 1.579 182 W CB -0.106 29.352 29.460 -0.003 0.000 1.118 182 W HN 0.442 nan 8.180 nan 0.000 0.556 183 E N 0.264 120.615 120.200 0.251 0.000 2.005 183 E HA -0.097 4.252 4.350 -0.000 0.000 0.198 183 E C 1.635 178.290 176.600 0.092 0.000 1.010 183 E CA 1.466 57.944 56.400 0.131 0.000 0.825 183 E CB -1.619 28.149 29.700 0.114 0.000 0.769 183 E HN 0.022 nan 8.360 nan 0.000 0.456 184 G N 0.000 108.853 108.800 0.089 0.000 5.446 184 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 184 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 184 G CA 0.000 45.140 45.100 0.066 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925