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 2rcv_1_H DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVXXXTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.454 177.584 -0.216 0.000 1.274 2 A CA 0.000 51.921 52.037 -0.194 0.000 0.836 2 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 3 Y N 1.109 121.414 120.300 0.007 0.000 2.379 3 Y HA 0.507 5.056 4.550 -0.000 0.000 0.337 3 Y C 0.876 176.750 175.900 -0.043 0.000 1.238 3 Y CA 0.795 58.901 58.100 0.011 0.000 1.405 3 Y CB 0.470 38.921 38.460 -0.014 0.000 1.310 3 Y HN 0.458 nan 8.280 nan 0.000 0.569 4 E N 1.220 121.509 120.200 0.149 0.000 2.369 4 E HA 0.438 4.788 4.350 -0.001 0.000 0.270 4 E C -1.930 174.701 176.600 0.051 0.000 0.909 4 E CA -1.228 55.205 56.400 0.054 0.000 0.775 4 E CB 1.642 31.377 29.700 0.059 0.000 1.270 4 E HN 0.547 nan 8.360 nan 0.000 0.445 5 L N 4.527 125.731 121.223 -0.032 0.000 2.313 5 L HA 0.382 4.722 4.340 -0.001 0.000 0.282 5 L C -2.198 174.717 176.870 0.075 0.000 1.092 5 L CA -1.223 53.570 54.840 -0.078 0.000 0.831 5 L CB 0.598 42.521 42.059 -0.227 0.000 1.159 5 L HN 0.400 nan 8.230 nan 0.000 0.442 6 P HA 0.156 nan 4.420 nan 0.000 0.274 6 P C -1.252 176.185 177.300 0.229 0.000 1.231 6 P CA -0.487 62.749 63.100 0.226 0.000 0.790 6 P CB 0.694 32.573 31.700 0.298 0.000 0.951 7 E N 2.169 122.425 120.200 0.093 0.000 2.349 7 E HA 0.335 4.685 4.350 -0.001 0.000 0.265 7 E C -0.320 176.131 176.600 -0.249 0.000 1.064 7 E CA -0.933 55.461 56.400 -0.010 0.000 0.886 7 E CB 0.480 30.173 29.700 -0.012 0.000 1.036 7 E HN 0.311 nan 8.360 nan 0.000 0.413 8 L N 2.721 123.600 121.223 -0.573 0.000 2.426 8 L HA 0.137 4.477 4.340 -0.001 0.000 0.271 8 L C -1.272 175.178 176.870 -0.700 0.000 1.169 8 L CA -1.542 52.780 54.840 -0.863 0.000 0.836 8 L CB 0.434 41.757 42.059 -1.227 0.000 1.112 8 L HN 0.636 nan 8.230 nan 0.000 0.465 9 P HA 0.023 nan 4.420 nan 0.000 0.255 9 P C -1.163 175.887 177.300 -0.416 0.000 1.301 9 P CA 0.521 63.325 63.100 -0.494 0.000 0.817 9 P CB 0.013 31.531 31.700 -0.304 0.000 1.259 10 Y N -3.290 116.917 120.300 -0.154 0.000 2.689 10 Y HA 0.696 5.245 4.550 -0.000 0.000 0.333 10 Y C -0.486 175.307 175.900 -0.179 0.000 1.208 10 Y CA -2.740 55.283 58.100 -0.128 0.000 1.055 10 Y CB -0.059 38.340 38.460 -0.103 0.000 1.304 10 Y HN -0.091 nan 8.280 nan 0.000 0.455 11 A N 0.186 123.100 122.820 0.156 0.000 2.406 11 A HA 0.260 4.580 4.320 -0.001 0.000 0.243 11 A C -0.140 177.514 177.584 0.116 0.000 1.082 11 A CA -0.188 51.919 52.037 0.116 0.000 0.786 11 A CB -0.314 18.756 19.000 0.117 0.000 1.029 11 A HN 0.837 nan 8.150 nan 0.000 0.495 12 Y N 0.129 120.471 120.300 0.069 0.000 2.497 12 Y HA -0.124 4.425 4.550 -0.001 0.000 0.292 12 Y C 1.629 177.568 175.900 0.065 0.000 1.137 12 Y CA 1.850 59.987 58.100 0.062 0.000 1.285 12 Y CB 0.092 38.570 38.460 0.029 0.000 0.991 12 Y HN 0.772 nan 8.280 nan 0.000 0.556 13 D N -1.696 118.810 120.400 0.176 0.000 2.395 13 D HA 0.163 4.803 4.640 -0.001 0.000 0.213 13 D C 1.635 177.965 176.300 0.050 0.000 1.110 13 D CA 0.563 54.626 54.000 0.104 0.000 0.835 13 D CB -0.334 40.517 40.800 0.085 0.000 0.965 13 D HN 0.160 nan 8.370 nan 0.000 0.505 14 A N 0.582 123.421 122.820 0.032 0.000 2.121 14 A HA 0.051 4.371 4.320 -0.001 0.000 0.218 14 A C 1.994 179.530 177.584 -0.080 0.000 1.154 14 A CA 0.543 52.565 52.037 -0.024 0.000 0.679 14 A CB -0.486 18.499 19.000 -0.025 0.000 0.795 14 A HN 0.333 nan 8.150 nan 0.000 0.458 15 L N -0.281 120.895 121.223 -0.078 0.000 2.667 15 L HA 0.154 4.494 4.340 -0.001 0.000 0.232 15 L C 0.141 177.040 176.870 0.050 0.000 1.138 15 L CA -0.283 54.542 54.840 -0.024 0.000 0.921 15 L CB -0.140 41.884 42.059 -0.058 0.000 1.180 15 L HN 0.336 nan 8.230 nan 0.000 0.487 16 E N 2.163 122.359 120.200 -0.007 0.000 2.390 16 E HA 0.053 4.402 4.350 -0.001 0.000 0.261 16 E C -1.387 175.074 176.600 -0.231 0.000 1.076 16 E CA -1.299 55.059 56.400 -0.070 0.000 0.905 16 E CB 0.816 30.495 29.700 -0.034 0.000 0.984 16 E HN -0.001 nan 8.360 nan 0.000 0.427 17 P HA -0.030 nan 4.420 nan 0.000 0.255 17 P C 0.445 177.641 177.300 -0.173 0.000 1.248 17 P CA 0.619 63.571 63.100 -0.246 0.000 0.807 17 P CB 0.309 31.888 31.700 -0.200 0.000 1.150 18 H N 0.775 119.917 119.070 0.121 0.000 2.321 18 H HA 0.094 4.650 4.556 -0.001 0.000 0.300 18 H C 1.075 176.594 175.328 0.317 0.000 1.087 18 H CA 0.904 57.080 56.048 0.212 0.000 1.319 18 H CB -0.042 29.800 29.762 0.134 0.000 1.379 18 H HN 0.236 nan 8.280 nan 0.000 0.501 19 I N 3.114 123.880 120.570 0.326 0.000 2.478 19 I HA 0.051 4.221 4.170 -0.001 0.000 0.287 19 I C -0.388 175.853 176.117 0.207 0.000 1.042 19 I CA -0.969 60.537 61.300 0.342 0.000 1.067 19 I CB 2.312 40.534 38.000 0.370 0.000 1.233 19 I HN 0.079 nan 8.210 nan 0.000 0.431 20 D N 6.299 126.805 120.400 0.177 0.000 2.399 20 D HA -0.010 4.630 4.640 -0.001 0.000 0.241 20 D C 0.650 177.039 176.300 0.147 0.000 1.133 20 D CA -0.392 53.676 54.000 0.113 0.000 0.890 20 D CB 1.853 42.694 40.800 0.069 0.000 1.201 20 D HN 0.575 nan 8.370 nan 0.000 0.432 21 K N 1.169 121.641 120.400 0.119 0.000 2.063 21 K HA -0.253 4.067 4.320 -0.001 0.000 0.208 21 K C 1.829 178.524 176.600 0.159 0.000 1.048 21 K CA 1.412 57.790 56.287 0.152 0.000 0.928 21 K CB -0.003 32.566 32.500 0.114 0.000 0.713 21 K HN 0.583 nan 8.250 nan 0.000 0.442 22 E N -0.406 119.862 120.200 0.114 0.000 2.058 22 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 22 E C 1.603 178.294 176.600 0.153 0.000 0.997 22 E CA 1.908 58.369 56.400 0.101 0.000 0.801 22 E CB 0.040 29.781 29.700 0.069 0.000 0.746 22 E HN 0.310 nan 8.360 nan 0.000 0.450 23 T N 0.856 115.521 114.554 0.185 0.000 2.737 23 T HA -0.145 4.205 4.350 -0.001 0.000 0.265 23 T C 1.786 176.702 174.700 0.360 0.000 1.038 23 T CA 1.372 63.622 62.100 0.250 0.000 1.144 23 T CB -0.080 68.942 68.868 0.257 0.000 0.866 23 T HN 0.164 nan 8.240 nan 0.000 0.434 24 M N 1.335 121.149 119.600 0.356 0.000 2.108 24 M HA -0.093 4.386 4.480 -0.001 0.000 0.261 24 M C 2.511 179.076 176.300 0.442 0.000 1.066 24 M CA 1.596 57.124 55.300 0.380 0.000 1.107 24 M CB -1.900 30.872 32.600 0.286 0.000 1.356 24 M HN 0.249 nan 8.290 nan 0.000 0.406 25 T N 1.312 116.100 114.554 0.389 0.000 2.674 25 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 25 T C 1.977 176.802 174.700 0.208 0.000 1.039 25 T CA 1.408 63.643 62.100 0.226 0.000 1.150 25 T CB -0.284 68.581 68.868 -0.006 0.000 0.864 25 T HN 0.316 nan 8.240 nan 0.000 0.427 26 I N -0.050 120.643 120.570 0.206 0.000 2.252 26 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 26 I C 2.464 178.785 176.117 0.341 0.000 1.102 26 I CA 1.327 62.738 61.300 0.184 0.000 1.385 26 I CB -0.460 37.632 38.000 0.153 0.000 1.064 26 I HN 0.392 nan 8.210 nan 0.000 0.414 27 H N -0.274 119.005 119.070 0.348 0.000 2.319 27 H HA -0.247 4.308 4.556 -0.001 0.000 0.299 27 H C 2.444 178.081 175.328 0.515 0.000 1.092 27 H CA 1.856 58.174 56.048 0.450 0.000 1.302 27 H CB 0.142 30.256 29.762 0.586 0.000 1.373 27 H HN 0.376 nan 8.280 nan 0.000 0.497 28 H N -0.597 118.700 119.070 0.379 0.000 2.306 28 H HA -0.082 4.473 4.556 -0.001 0.000 0.307 28 H C 2.288 177.733 175.328 0.194 0.000 1.061 28 H CA 1.737 57.913 56.048 0.214 0.000 1.359 28 H CB 0.043 29.691 29.762 -0.190 0.000 1.407 28 H HN 0.488 nan 8.280 nan 0.000 0.517 29 T N -1.236 113.356 114.554 0.065 0.000 3.035 29 T HA 0.012 4.361 4.350 -0.001 0.000 0.268 29 T C 1.498 176.141 174.700 -0.096 0.000 1.109 29 T CA 0.507 62.553 62.100 -0.091 0.000 1.119 29 T CB 0.231 69.073 68.868 -0.043 0.000 0.900 29 T HN 0.139 nan 8.240 nan 0.000 0.503 30 K N 0.081 120.445 120.400 -0.060 0.000 2.313 30 K HA 0.252 4.572 4.320 -0.001 0.000 0.215 30 K C 2.329 178.785 176.600 -0.241 0.000 1.109 30 K CA 0.567 56.749 56.287 -0.174 0.000 0.895 30 K CB -0.781 31.573 32.500 -0.243 0.000 1.234 30 K HN 0.344 nan 8.250 nan 0.000 0.463 31 H N 0.804 119.785 119.070 -0.148 0.000 2.270 31 H HA -0.114 4.441 4.556 -0.000 0.000 0.299 31 H C 2.228 177.340 175.328 -0.360 0.000 1.077 31 H CA 1.936 57.781 56.048 -0.338 0.000 1.294 31 H CB -0.326 29.219 29.762 -0.362 0.000 1.371 31 H HN 0.429 nan 8.280 nan 0.000 0.491 32 H N 0.581 119.627 119.070 -0.039 0.000 2.353 32 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 32 H C 2.429 177.754 175.328 -0.005 0.000 1.090 32 H CA 0.839 56.917 56.048 0.050 0.000 1.327 32 H CB 0.193 30.151 29.762 0.326 0.000 1.383 32 H HN 0.294 nan 8.280 nan 0.000 0.508 33 N N -0.326 118.351 118.700 -0.038 0.000 2.104 33 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 33 N C 1.468 176.913 175.510 -0.107 0.000 1.024 33 N CA 1.832 54.798 53.050 -0.141 0.000 0.853 33 N CB -0.058 38.329 38.487 -0.167 0.000 1.008 33 N HN 0.334 nan 8.380 nan 0.000 0.424 34 T N 0.082 114.538 114.554 -0.163 0.000 2.788 34 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 34 T C 1.384 176.033 174.700 -0.087 0.000 1.044 34 T CA 0.953 62.947 62.100 -0.177 0.000 1.139 34 T CB -0.332 68.362 68.868 -0.290 0.000 0.867 34 T HN 0.297 nan 8.240 nan 0.000 0.454 35 Y N 1.090 121.408 120.300 0.031 0.000 2.181 35 Y HA -0.073 4.477 4.550 -0.001 0.000 0.288 35 Y C 2.559 178.461 175.900 0.004 0.000 1.146 35 Y CA -0.184 57.949 58.100 0.055 0.000 1.164 35 Y CB -1.141 37.396 38.460 0.129 0.000 0.982 35 Y HN 0.034 nan 8.280 nan 0.000 0.515 36 V N -0.916 119.053 119.914 0.092 0.000 2.307 36 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 36 V C 2.208 178.283 176.094 -0.032 0.000 1.045 36 V CA 2.311 64.544 62.300 -0.112 0.000 1.024 36 V CB -1.163 30.511 31.823 -0.249 0.000 0.651 36 V HN 0.399 nan 8.190 nan 0.000 0.449 37 T N 0.649 115.190 114.554 -0.021 0.000 2.684 37 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 37 T C 1.799 176.512 174.700 0.022 0.000 1.036 37 T CA 1.795 63.890 62.100 -0.008 0.000 1.148 37 T CB -0.380 68.471 68.868 -0.029 0.000 0.863 37 T HN 0.431 nan 8.240 nan 0.000 0.436 38 N N 1.051 119.775 118.700 0.041 0.000 2.331 38 N HA 0.027 4.766 4.740 -0.001 0.000 0.180 38 N C 1.716 177.267 175.510 0.069 0.000 1.019 38 N CA 0.390 53.476 53.050 0.060 0.000 0.881 38 N CB -0.467 38.072 38.487 0.086 0.000 0.972 38 N HN 0.237 nan 8.380 nan 0.000 0.435 39 L N 1.578 122.841 121.223 0.067 0.000 2.027 39 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 39 L C 1.523 178.453 176.870 0.101 0.000 1.074 39 L CA 1.673 56.543 54.840 0.049 0.000 0.745 39 L CB -0.758 41.280 42.059 -0.034 0.000 0.898 39 L HN 0.021 nan 8.230 nan 0.000 0.433 40 N N 0.126 118.900 118.700 0.122 0.000 2.223 40 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 40 N C 1.727 177.293 175.510 0.093 0.000 1.016 40 N CA 1.336 54.476 53.050 0.150 0.000 0.863 40 N CB -0.158 38.394 38.487 0.108 0.000 0.983 40 N HN 0.488 nan 8.380 nan 0.000 0.429 41 K N 0.693 121.133 120.400 0.066 0.000 2.148 41 K HA 0.057 4.376 4.320 -0.001 0.000 0.204 41 K C 2.040 178.673 176.600 0.054 0.000 1.050 41 K CA 0.977 57.294 56.287 0.049 0.000 0.942 41 K CB -0.009 32.514 32.500 0.038 0.000 0.724 41 K HN 0.100 nan 8.250 nan 0.000 0.446 42 A N 1.257 124.116 122.820 0.064 0.000 1.873 42 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 42 A C 1.419 179.044 177.584 0.068 0.000 1.186 42 A CA 0.910 52.984 52.037 0.061 0.000 0.616 42 A CB -0.231 18.805 19.000 0.061 0.000 0.823 42 A HN 0.023 nan 8.150 nan 0.000 0.442 48 A N 1.795 124.624 122.820 0.015 0.000 1.873 48 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 48 A C 1.641 179.241 177.584 0.027 0.000 1.193 48 A CA 1.553 53.601 52.037 0.019 0.000 0.629 48 A CB -0.800 18.213 19.000 0.022 0.000 0.826 48 A HN 0.540 nan 8.150 nan 0.000 0.447 49 L N -0.830 120.419 121.223 0.044 0.000 2.688 49 L HA 0.258 4.598 4.340 -0.001 0.000 0.234 49 L C 1.867 178.774 176.870 0.063 0.000 1.192 49 L CA 0.253 55.138 54.840 0.074 0.000 0.984 49 L CB -0.121 42.001 42.059 0.105 0.000 1.232 49 L HN 0.370 nan 8.230 nan 0.000 0.465 50 A N -0.290 122.532 122.820 0.004 0.000 2.251 50 A HA 0.103 4.422 4.320 -0.001 0.000 0.209 50 A C 1.386 178.900 177.584 -0.117 0.000 1.187 50 A CA 0.416 52.413 52.037 -0.068 0.000 0.823 50 A CB -0.108 18.863 19.000 -0.049 0.000 0.846 50 A HN 0.427 nan 8.150 nan 0.000 0.486 51 N N -0.539 118.126 118.700 -0.060 0.000 2.118 51 N HA 0.083 4.823 4.740 -0.001 0.000 0.226 51 N C -0.725 174.781 175.510 -0.006 0.000 1.305 51 N CA 0.038 53.056 53.050 -0.053 0.000 0.890 51 N CB 0.674 39.145 38.487 -0.028 0.000 1.118 51 N HN 0.377 nan 8.380 nan 0.000 0.511 52 K N 1.936 122.361 120.400 0.042 0.000 2.227 52 K HA 0.239 4.559 4.320 -0.001 0.000 0.280 52 K C 0.536 177.257 176.600 0.201 0.000 1.041 52 K CA -0.276 56.072 56.287 0.101 0.000 0.905 52 K CB 1.353 33.919 32.500 0.109 0.000 1.068 52 K HN 0.022 nan 8.250 nan 0.000 0.470 53 S N 1.086 116.885 115.700 0.166 0.000 2.566 53 S HA -0.053 4.416 4.470 -0.001 0.000 0.280 53 S C 1.313 176.064 174.600 0.252 0.000 1.343 53 S CA -0.745 57.593 58.200 0.230 0.000 1.036 53 S CB 1.209 64.481 63.200 0.119 0.000 0.866 53 S HN 0.460 nan 8.310 nan 0.000 0.526 54 V N 1.737 121.797 119.914 0.245 0.000 2.490 54 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 54 V C 2.219 178.288 176.094 -0.041 0.000 1.061 54 V CA 2.490 64.782 62.300 -0.014 0.000 1.064 54 V CB -1.089 30.649 31.823 -0.143 0.000 0.670 54 V HN 0.946 nan 8.190 nan 0.000 0.461 55 E N 0.205 120.389 120.200 -0.027 0.000 2.051 55 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 55 E C 2.212 178.792 176.600 -0.034 0.000 0.991 55 E CA 1.690 58.056 56.400 -0.056 0.000 0.799 55 E CB -0.304 29.367 29.700 -0.047 0.000 0.748 55 E HN 0.685 nan 8.360 nan 0.000 0.449 56 E N -0.080 120.122 120.200 0.004 0.000 2.268 56 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 56 E C 1.872 178.480 176.600 0.013 0.000 0.995 56 E CA 0.332 56.737 56.400 0.009 0.000 0.836 56 E CB 0.008 29.725 29.700 0.028 0.000 0.763 56 E HN 0.129 nan 8.360 nan 0.000 0.491 57 L N 0.226 121.463 121.223 0.023 0.000 2.095 57 L HA -0.083 4.256 4.340 -0.001 0.000 0.204 57 L C 2.091 178.952 176.870 -0.015 0.000 1.080 57 L CA 1.145 55.999 54.840 0.023 0.000 0.759 57 L CB 0.004 42.089 42.059 0.043 0.000 0.914 57 L HN -0.130 nan 8.230 nan 0.000 0.439 58 V N 0.066 119.953 119.914 -0.046 0.000 2.871 58 V HA -0.062 4.058 4.120 -0.001 0.000 0.256 58 V C 2.642 178.696 176.094 -0.067 0.000 1.082 58 V CA 1.054 63.313 62.300 -0.068 0.000 1.105 58 V CB -1.000 30.758 31.823 -0.108 0.000 0.713 58 V HN 0.537 nan 8.190 nan 0.000 0.473 59 A N -0.829 121.955 122.820 -0.059 0.000 2.067 59 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 59 A C 1.344 178.905 177.584 -0.039 0.000 1.158 59 A CA 1.490 53.493 52.037 -0.057 0.000 0.661 59 A CB -0.095 18.877 19.000 -0.047 0.000 0.801 59 A HN 0.488 nan 8.150 nan 0.000 0.452 60 D N -0.041 120.343 120.400 -0.026 0.000 2.517 60 D HA 0.244 4.884 4.640 -0.001 0.000 0.263 60 D C 0.380 176.675 176.300 -0.009 0.000 1.233 60 D CA -0.364 53.627 54.000 -0.015 0.000 0.849 60 D CB 0.491 41.286 40.800 -0.007 0.000 1.261 60 D HN -0.020 nan 8.370 nan 0.000 0.516 61 L N 1.481 122.697 121.223 -0.013 0.000 2.201 61 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 61 L C 1.928 178.799 176.870 0.002 0.000 1.105 61 L CA 1.366 56.203 54.840 -0.005 0.000 0.775 61 L CB -1.019 41.036 42.059 -0.008 0.000 0.913 61 L HN 0.440 nan 8.230 nan 0.000 0.440 62 D N -0.828 119.572 120.400 0.000 0.000 2.263 62 D HA -0.160 4.480 4.640 -0.001 0.000 0.208 62 D C 1.777 178.081 176.300 0.006 0.000 0.971 62 D CA 1.017 55.019 54.000 0.003 0.000 0.867 62 D CB 0.276 41.077 40.800 0.001 0.000 0.929 62 D HN 0.100 nan 8.370 nan 0.000 0.492 63 S N -0.695 115.009 115.700 0.007 0.000 2.603 63 S HA 0.105 4.575 4.470 -0.001 0.000 0.220 63 S C 0.303 174.912 174.600 0.015 0.000 0.967 63 S CA -0.267 57.940 58.200 0.011 0.000 0.920 63 S CB 0.544 63.750 63.200 0.010 0.000 0.773 63 S HN 0.110 nan 8.310 nan 0.000 0.529 64 V N 3.534 123.457 119.914 0.016 0.000 2.481 64 V HA 0.294 4.413 4.120 -0.001 0.000 0.286 64 V C -2.336 173.770 176.094 0.020 0.000 1.042 64 V CA -2.300 60.012 62.300 0.021 0.000 0.928 64 V CB 1.064 32.900 31.823 0.022 0.000 0.986 64 V HN 0.058 nan 8.190 nan 0.000 0.462 65 P HA 0.028 nan 4.420 nan 0.000 0.266 65 P C 0.715 178.028 177.300 0.021 0.000 1.193 65 P CA 0.250 63.362 63.100 0.021 0.000 0.770 65 P CB 0.538 32.252 31.700 0.023 0.000 0.836 66 E N 2.051 122.262 120.200 0.019 0.000 2.153 66 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 66 E C 1.498 178.111 176.600 0.022 0.000 0.988 66 E CA 0.916 57.328 56.400 0.019 0.000 0.811 66 E CB -0.306 29.404 29.700 0.017 0.000 0.746 66 E HN 0.564 nan 8.360 nan 0.000 0.466 67 N N 1.748 120.461 118.700 0.022 0.000 2.520 67 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 67 N C 1.590 177.116 175.510 0.028 0.000 1.068 67 N CA 1.035 54.099 53.050 0.023 0.000 0.911 67 N CB -0.091 38.409 38.487 0.022 0.000 0.961 67 N HN 0.421 nan 8.380 nan 0.000 0.446 68 I N -4.721 115.867 120.570 0.029 0.000 4.442 68 I HA 0.322 4.491 4.170 -0.001 0.000 0.331 68 I C 1.936 178.073 176.117 0.033 0.000 1.364 68 I CA -0.636 60.684 61.300 0.034 0.000 1.207 68 I CB 0.212 38.234 38.000 0.037 0.000 1.298 68 I HN -0.187 nan 8.210 nan 0.000 0.463 69 R N 1.798 122.315 120.500 0.028 0.000 2.083 69 R HA -0.115 4.224 4.340 -0.001 0.000 0.237 69 R C 1.829 178.145 176.300 0.028 0.000 1.137 69 R CA 2.663 58.778 56.100 0.025 0.000 0.951 69 R CB -0.293 30.019 30.300 0.021 0.000 0.851 69 R HN 0.392 nan 8.270 nan 0.000 0.434 70 T N 0.396 114.970 114.554 0.033 0.000 2.777 70 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 70 T C 1.788 176.518 174.700 0.050 0.000 1.040 70 T CA 1.236 63.361 62.100 0.042 0.000 1.141 70 T CB -0.261 68.634 68.868 0.045 0.000 0.868 70 T HN 0.459 nan 8.240 nan 0.000 0.444 71 A N 0.934 123.784 122.820 0.050 0.000 1.933 71 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 71 A C 2.543 180.156 177.584 0.049 0.000 1.175 71 A CA 1.264 53.337 52.037 0.059 0.000 0.628 71 A CB -0.884 18.150 19.000 0.056 0.000 0.814 71 A HN 0.371 nan 8.150 nan 0.000 0.444 72 V N -0.180 119.754 119.914 0.033 0.000 2.379 72 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 72 V C 2.583 178.676 176.094 -0.003 0.000 1.044 72 V CA 2.038 64.345 62.300 0.013 0.000 1.036 72 V CB -0.797 31.034 31.823 0.013 0.000 0.664 72 V HN 0.677 nan 8.190 nan 0.000 0.453 73 R N 0.596 121.101 120.500 0.008 0.000 2.080 73 R HA -0.193 4.147 4.340 -0.001 0.000 0.236 73 R C 2.223 178.524 176.300 0.002 0.000 1.137 73 R CA 2.213 58.315 56.100 0.002 0.000 0.943 73 R CB -0.251 30.061 30.300 0.020 0.000 0.846 73 R HN 0.521 nan 8.270 nan 0.000 0.431 74 N N 0.467 119.190 118.700 0.037 0.000 2.135 74 N HA -0.104 4.636 4.740 -0.001 0.000 0.186 74 N C 1.298 176.794 175.510 -0.023 0.000 1.027 74 N CA 1.315 54.398 53.050 0.055 0.000 0.849 74 N CB -0.433 38.136 38.487 0.136 0.000 1.002 74 N HN 0.342 nan 8.380 nan 0.000 0.425 75 N N 0.160 118.878 118.700 0.030 0.000 2.290 75 N HA 0.008 4.748 4.740 -0.001 0.000 0.179 75 N C 1.783 177.281 175.510 -0.020 0.000 1.016 75 N CA 0.809 53.892 53.050 0.054 0.000 0.871 75 N CB -0.243 38.327 38.487 0.138 0.000 0.987 75 N HN 0.246 nan 8.380 nan 0.000 0.431 76 G N 0.610 109.382 108.800 -0.048 0.000 2.408 76 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.217 76 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.217 76 G C 1.554 176.389 174.900 -0.108 0.000 1.150 76 G CA 0.971 46.019 45.100 -0.087 0.000 0.776 76 G HN 0.379 nan 8.290 nan 0.000 0.542 77 G N 0.766 109.487 108.800 -0.133 0.000 2.402 77 G HA2 0.095 4.055 3.960 -0.001 0.000 0.216 77 G HA3 0.095 4.055 3.960 -0.001 0.000 0.216 77 G C 1.755 176.496 174.900 -0.266 0.000 1.162 77 G CA 1.295 46.285 45.100 -0.184 0.000 0.777 77 G HN 0.543 nan 8.290 nan 0.000 0.539 78 G N -0.068 108.502 108.800 -0.383 0.000 2.418 78 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 78 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 78 G C 1.635 176.466 174.900 -0.115 0.000 1.158 78 G CA 1.405 46.116 45.100 -0.648 0.000 0.771 78 G HN 0.525 nan 8.290 nan 0.000 0.545 79 H N 1.286 120.298 119.070 -0.096 0.000 2.326 79 H HA 0.180 4.736 4.556 -0.001 0.000 0.301 79 H C 2.667 178.015 175.328 0.033 0.000 1.081 79 H CA 1.737 57.864 56.048 0.130 0.000 1.334 79 H CB -0.516 29.311 29.762 0.107 0.000 1.385 79 H HN 0.254 nan 8.280 nan 0.000 0.504 80 A N 0.714 123.410 122.820 -0.207 0.000 1.902 80 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 80 A C 2.282 179.685 177.584 -0.301 0.000 1.181 80 A CA 1.748 53.613 52.037 -0.287 0.000 0.623 80 A CB -0.468 18.389 19.000 -0.239 0.000 0.818 80 A HN 0.538 nan 8.150 nan 0.000 0.443 81 N N -0.398 118.063 118.700 -0.398 0.000 2.084 81 N HA -0.135 4.605 4.740 -0.001 0.000 0.190 81 N C 1.521 176.627 175.510 -0.673 0.000 1.030 81 N CA 1.871 54.510 53.050 -0.684 0.000 0.849 81 N CB -0.688 37.048 38.487 -1.251 0.000 1.012 81 N HN 0.736 nan 8.380 nan 0.000 0.423 82 H N 0.474 119.243 119.070 -0.503 0.000 2.428 82 H HA 0.078 4.634 4.556 -0.000 0.000 0.296 82 H C 2.015 176.943 175.328 -0.666 0.000 1.062 82 H CA 1.102 56.735 56.048 -0.691 0.000 1.350 82 H CB 0.142 29.325 29.762 -0.965 0.000 1.403 82 H HN 0.190 nan 8.280 nan 0.000 0.533 83 K N 0.610 120.916 120.400 -0.156 0.000 2.032 83 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 83 K C 2.013 178.634 176.600 0.036 0.000 1.048 83 K CA 1.418 57.775 56.287 0.116 0.000 0.927 83 K CB -0.207 32.287 32.500 -0.009 0.000 0.712 83 K HN 0.186 nan 8.250 nan 0.000 0.441 84 L N 0.631 121.825 121.223 -0.048 0.000 2.027 84 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 84 L C 2.058 178.981 176.870 0.088 0.000 1.074 84 L CA 1.536 56.392 54.840 0.027 0.000 0.745 84 L CB -0.826 41.248 42.059 0.024 0.000 0.898 84 L HN 0.202 nan 8.230 nan 0.000 0.433 85 F N -0.182 119.657 119.950 -0.184 0.000 2.063 85 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 85 F C 2.001 177.807 175.800 0.009 0.000 1.109 85 F CA 2.027 59.943 58.000 -0.141 0.000 1.212 85 F CB -1.016 37.791 39.000 -0.321 0.000 0.973 85 F HN 0.218 nan 8.300 nan 0.000 0.480 86 W N 0.083 121.466 121.300 0.139 0.000 2.325 86 W HA -0.260 4.400 4.660 -0.000 0.000 0.299 86 W C 2.633 179.167 176.519 0.024 0.000 1.215 86 W CA 1.256 58.614 57.345 0.022 0.000 1.244 86 W CB -1.274 28.204 29.460 0.030 0.000 1.140 86 W HN 0.151 nan 8.180 nan 0.000 0.523 87 T N -1.336 113.354 114.554 0.227 0.000 3.085 87 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 87 T C 1.377 176.131 174.700 0.090 0.000 1.127 87 T CA 0.693 62.878 62.100 0.142 0.000 1.103 87 T CB -0.410 68.522 68.868 0.107 0.000 0.921 87 T HN 0.181 nan 8.240 nan 0.000 0.510 88 L N 0.119 121.373 121.223 0.050 0.000 2.592 88 L HA 0.436 4.776 4.340 -0.001 0.000 0.227 88 L C 0.373 177.166 176.870 -0.128 0.000 1.127 88 L CA -0.017 54.806 54.840 -0.029 0.000 0.884 88 L CB -0.082 41.997 42.059 0.032 0.000 1.065 88 L HN 0.261 nan 8.230 nan 0.000 0.457 89 L N -1.470 119.709 121.223 -0.073 0.000 2.322 89 L HA 0.627 4.967 4.340 -0.001 0.000 0.269 89 L C -0.103 176.702 176.870 -0.108 0.000 1.012 89 L CA -0.432 54.310 54.840 -0.164 0.000 0.815 89 L CB 1.876 43.811 42.059 -0.207 0.000 1.295 89 L HN -0.172 nan 8.230 nan 0.000 0.438 90 S N 0.185 115.738 115.700 -0.245 0.000 2.543 90 S HA 0.430 4.899 4.470 -0.001 0.000 0.274 90 S C -2.462 172.010 174.600 -0.213 0.000 1.149 90 S CA -0.814 57.269 58.200 -0.195 0.000 0.866 90 S CB 2.033 65.201 63.200 -0.053 0.000 1.111 90 S HN 0.437 nan 8.310 nan 0.000 0.457 91 P HA 0.084 nan 4.420 nan 0.000 0.229 91 P C 0.129 177.408 177.300 -0.036 0.000 1.160 91 P CA 0.649 63.690 63.100 -0.098 0.000 0.777 91 P CB -0.072 31.589 31.700 -0.064 0.000 0.814 92 N N -0.081 118.600 118.700 -0.030 0.000 2.273 92 N HA 0.124 4.864 4.740 -0.001 0.000 0.231 92 N C 1.098 176.598 175.510 -0.017 0.000 1.134 92 N CA 0.100 53.145 53.050 -0.008 0.000 0.856 92 N CB 0.638 39.129 38.487 0.008 0.000 1.068 92 N HN 0.127 nan 8.380 nan 0.000 0.510 93 G N -0.624 108.144 108.800 -0.054 0.000 2.509 93 G HA2 0.584 4.544 3.960 -0.001 0.000 0.269 93 G HA3 0.584 4.544 3.960 -0.001 0.000 0.269 93 G C 0.510 175.387 174.900 -0.038 0.000 1.416 93 G CA 0.217 45.271 45.100 -0.076 0.000 1.052 93 G HN 0.332 nan 8.290 nan 0.000 0.542 94 G N -2.497 106.283 108.800 -0.034 0.000 2.627 94 G HA2 0.482 4.442 3.960 -0.001 0.000 0.214 94 G HA3 0.482 4.442 3.960 -0.001 0.000 0.214 94 G C 0.921 175.941 174.900 0.200 0.000 1.331 94 G CA 0.522 45.662 45.100 0.067 0.000 0.891 94 G HN 2.792 nan 8.290 nan 0.000 0.539 95 G N -1.132 107.764 108.800 0.161 0.000 2.525 95 G HA2 0.245 4.205 3.960 -0.001 0.000 0.248 95 G HA3 0.245 4.205 3.960 -0.001 0.000 0.248 95 G C -0.162 174.738 174.900 0.000 0.000 1.238 95 G CA 1.205 46.356 45.100 0.085 0.000 0.926 95 G HN 1.767 nan 8.290 nan 0.000 0.574 96 E N 0.864 120.871 120.200 -0.321 0.000 2.369 96 E HA 0.554 4.904 4.350 -0.001 0.000 0.270 96 E C -2.567 173.333 176.600 -1.168 0.000 0.909 96 E CA -1.763 54.005 56.400 -1.054 0.000 0.775 96 E CB 2.677 31.833 29.700 -0.907 0.000 1.270 96 E HN 0.508 nan 8.360 nan 0.000 0.445 97 P HA 0.029 nan 4.420 nan 0.000 0.272 97 P C -0.456 176.489 177.300 -0.592 0.000 1.240 97 P CA -0.001 62.452 63.100 -1.078 0.000 0.791 97 P CB 0.818 31.761 31.700 -1.261 0.000 0.978 98 T N -3.905 110.455 114.554 -0.323 0.000 2.654 98 T HA 0.638 4.987 4.350 -0.001 0.000 0.289 98 T C 0.571 175.192 174.700 -0.132 0.000 1.062 98 T CA -0.043 61.930 62.100 -0.211 0.000 1.041 98 T CB 0.879 69.661 68.868 -0.143 0.000 1.417 98 T HN 0.717 nan 8.240 nan 0.000 0.510 99 G N 0.771 109.518 108.800 -0.087 0.000 2.594 99 G HA2 0.011 3.971 3.960 -0.001 0.000 0.297 99 G HA3 0.011 3.971 3.960 -0.001 0.000 0.297 99 G C 1.230 176.108 174.900 -0.037 0.000 1.273 99 G CA 1.156 46.229 45.100 -0.044 0.000 0.974 99 G HN 1.817 nan 8.290 nan 0.000 0.552 100 A N -1.449 121.378 122.820 0.012 0.000 1.972 100 A HA 0.206 4.525 4.320 -0.001 0.000 0.219 100 A C 2.570 180.166 177.584 0.020 0.000 1.169 100 A CA 2.660 54.728 52.037 0.052 0.000 0.635 100 A CB -0.335 18.740 19.000 0.126 0.000 0.810 100 A HN 1.677 nan 8.150 nan 0.000 0.446 101 L N -0.152 121.057 121.223 -0.023 0.000 2.046 101 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 101 L C 2.620 179.331 176.870 -0.265 0.000 1.077 101 L CA 2.243 56.959 54.840 -0.207 0.000 0.747 101 L CB -0.851 41.124 42.059 -0.139 0.000 0.896 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 A N -0.708 121.973 122.820 -0.232 0.000 1.877 102 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 102 A C 2.139 179.622 177.584 -0.168 0.000 1.186 102 A CA 1.784 53.663 52.037 -0.262 0.000 0.620 102 A CB -0.684 18.163 19.000 -0.255 0.000 0.822 102 A HN 0.624 nan 8.150 nan 0.000 0.443 103 E N -0.846 119.287 120.200 -0.111 0.000 2.085 103 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 103 E C 2.048 178.611 176.600 -0.061 0.000 0.994 103 E CA 1.462 57.823 56.400 -0.066 0.000 0.801 103 E CB -0.104 29.578 29.700 -0.031 0.000 0.743 103 E HN 0.701 nan 8.360 nan 0.000 0.453 104 E N 1.025 121.173 120.200 -0.087 0.000 2.072 104 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 104 E C 1.913 178.466 176.600 -0.078 0.000 0.982 104 E CA 0.642 56.990 56.400 -0.088 0.000 0.803 104 E CB -0.099 29.508 29.700 -0.156 0.000 0.755 104 E HN 0.196 nan 8.360 nan 0.000 0.453 105 I N 1.036 121.543 120.570 -0.106 0.000 2.163 105 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 105 I C 1.751 177.950 176.117 0.136 0.000 1.085 105 I CA 1.106 62.430 61.300 0.039 0.000 1.347 105 I CB -0.383 37.494 38.000 -0.204 0.000 1.044 105 I HN 0.171 nan 8.210 nan 0.000 0.408 106 N N 0.052 118.764 118.700 0.021 0.000 2.244 106 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 106 N C 1.963 177.488 175.510 0.026 0.000 1.016 106 N CA 1.459 54.533 53.050 0.039 0.000 0.866 106 N CB -0.326 38.156 38.487 -0.008 0.000 0.980 106 N HN 0.251 nan 8.380 nan 0.000 0.430 107 S N 0.164 115.858 115.700 -0.010 0.000 2.387 107 S HA 0.008 4.478 4.470 -0.001 0.000 0.226 107 S C 1.951 176.506 174.600 -0.076 0.000 1.026 107 S CA 0.582 58.762 58.200 -0.032 0.000 0.972 107 S CB -0.010 63.169 63.200 -0.034 0.000 0.814 107 S HN 0.038 nan 8.310 nan 0.000 0.477 108 V N 0.262 120.092 119.914 -0.140 0.000 2.446 108 V HA 0.144 4.264 4.120 -0.001 0.000 0.244 108 V C 1.566 177.364 176.094 -0.493 0.000 1.039 108 V CA 1.363 63.435 62.300 -0.380 0.000 1.045 108 V CB -0.608 30.846 31.823 -0.616 0.000 0.681 108 V HN 0.546 nan 8.190 nan 0.000 0.459 109 F N -0.155 119.830 119.950 0.059 0.000 2.721 109 F HA 0.534 5.060 4.527 -0.001 0.000 0.301 109 F C 1.865 177.700 175.800 0.058 0.000 1.096 109 F CA 0.772 58.828 58.000 0.092 0.000 1.308 109 F CB 0.507 39.619 39.000 0.188 0.000 1.086 109 F HN 0.231 nan 8.300 nan 0.000 0.587 110 G N 0.404 109.298 108.800 0.157 0.000 2.345 110 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 110 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 110 G C 0.286 175.238 174.900 0.087 0.000 1.058 110 G CA 0.102 45.259 45.100 0.095 0.000 0.632 110 G HN 0.813 nan 8.290 nan 0.000 0.508 111 S N -1.683 114.093 115.700 0.128 0.000 2.645 111 S HA 0.555 5.024 4.470 -0.001 0.000 0.268 111 S C 0.214 174.897 174.600 0.138 0.000 1.110 111 S CA 0.407 58.663 58.200 0.093 0.000 0.823 111 S CB 0.549 63.777 63.200 0.046 0.000 1.091 111 S HN 1.366 nan 8.310 nan 0.000 0.466 112 F N 1.823 121.720 119.950 -0.087 0.000 2.134 112 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 112 F C 1.748 177.476 175.800 -0.120 0.000 1.097 112 F CA 2.049 59.962 58.000 -0.145 0.000 1.264 112 F CB -0.694 38.147 39.000 -0.264 0.000 1.001 112 F HN 0.705 nan 8.300 nan 0.000 0.479 113 D N 0.491 120.749 120.400 -0.237 0.000 2.123 113 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 113 D C 2.222 178.360 176.300 -0.269 0.000 0.992 113 D CA 1.407 55.194 54.000 -0.356 0.000 0.833 113 D CB -0.281 40.407 40.800 -0.187 0.000 0.954 113 D HN 0.361 nan 8.370 nan 0.000 0.455 114 K N -0.176 120.162 120.400 -0.102 0.000 2.097 114 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 114 K C 2.088 178.658 176.600 -0.051 0.000 1.049 114 K CA 0.553 56.823 56.287 -0.029 0.000 0.933 114 K CB -0.267 32.281 32.500 0.080 0.000 0.717 114 K HN 0.110 nan 8.250 nan 0.000 0.442 115 F N 2.622 122.445 119.950 -0.211 0.000 2.102 115 F HA -0.196 4.330 4.527 -0.000 0.000 0.298 115 F C 1.806 177.396 175.800 -0.350 0.000 1.105 115 F CA 1.576 59.331 58.000 -0.407 0.000 1.239 115 F CB -0.078 38.641 39.000 -0.469 0.000 0.991 115 F HN -0.173 nan 8.300 nan 0.000 0.474 116 K N 0.376 120.293 120.400 -0.804 0.000 2.063 116 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 116 K C 2.015 178.390 176.600 -0.375 0.000 1.048 116 K CA 1.958 57.689 56.287 -0.926 0.000 0.928 116 K CB -0.443 31.248 32.500 -1.348 0.000 0.713 116 K HN 0.611 nan 8.250 nan 0.000 0.442 117 E N 0.971 120.996 120.200 -0.291 0.000 2.106 117 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 117 E C 1.947 178.491 176.600 -0.093 0.000 0.984 117 E CA 0.893 57.213 56.400 -0.134 0.000 0.806 117 E CB -0.188 29.450 29.700 -0.103 0.000 0.750 117 E HN 0.334 nan 8.360 nan 0.000 0.458 118 Q N -0.077 119.646 119.800 -0.127 0.000 2.083 118 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 118 Q C 1.894 177.843 176.000 -0.085 0.000 0.969 118 Q CA 1.321 57.085 55.803 -0.065 0.000 0.838 118 Q CB -0.180 28.564 28.738 0.011 0.000 0.900 118 Q HN 0.293 nan 8.270 nan 0.000 0.436 119 F N 0.973 120.710 119.950 -0.354 0.000 2.146 119 F HA -0.139 4.387 4.527 -0.000 0.000 0.298 119 F C 2.120 177.864 175.800 -0.094 0.000 1.096 119 F CA 1.285 59.136 58.000 -0.248 0.000 1.275 119 F CB -0.228 38.546 39.000 -0.377 0.000 1.008 119 F HN 0.001 nan 8.300 nan 0.000 0.480 120 A N 0.159 123.050 122.820 0.118 0.000 1.972 120 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 120 A C 2.348 179.875 177.584 -0.095 0.000 1.169 120 A CA 1.572 53.632 52.037 0.038 0.000 0.635 120 A CB -1.441 17.642 19.000 0.138 0.000 0.810 120 A HN 0.472 nan 8.150 nan 0.000 0.446 121 A N -0.170 122.600 122.820 -0.084 0.000 1.930 121 A HA 0.219 4.538 4.320 -0.001 0.000 0.217 121 A C 2.476 179.989 177.584 -0.118 0.000 1.175 121 A CA 1.857 53.846 52.037 -0.080 0.000 0.627 121 A CB -0.897 18.076 19.000 -0.046 0.000 0.815 121 A HN 0.971 nan 8.150 nan 0.000 0.443 122 A N -0.072 122.642 122.820 -0.176 0.000 1.898 122 A HA 0.195 4.515 4.320 -0.001 0.000 0.216 122 A C 2.503 179.925 177.584 -0.269 0.000 1.181 122 A CA 1.989 53.905 52.037 -0.201 0.000 0.620 122 A CB -1.002 17.850 19.000 -0.248 0.000 0.819 122 A HN 1.002 nan 8.150 nan 0.000 0.442 123 A N -0.205 122.371 122.820 -0.406 0.000 1.902 123 A HA 0.179 4.499 4.320 -0.001 0.000 0.217 123 A C 2.444 179.873 177.584 -0.257 0.000 1.181 123 A CA 2.054 53.847 52.037 -0.406 0.000 0.623 123 A CB -0.903 17.797 19.000 -0.501 0.000 0.818 123 A HN 1.059 nan 8.150 nan 0.000 0.443 124 A N -0.915 121.788 122.820 -0.194 0.000 2.067 124 A HA 0.279 4.599 4.320 -0.001 0.000 0.217 124 A C 2.163 179.698 177.584 -0.081 0.000 1.156 124 A CA 1.430 53.386 52.037 -0.134 0.000 0.683 124 A CB -0.852 18.087 19.000 -0.102 0.000 0.808 124 A HN 0.701 nan 8.150 nan 0.000 0.455 125 G N -0.826 107.927 108.800 -0.077 0.000 2.712 125 G HA2 0.085 4.044 3.960 -0.001 0.000 0.212 125 G HA3 0.085 4.044 3.960 -0.001 0.000 0.212 125 G C 0.867 175.769 174.900 0.003 0.000 1.142 125 G CA 0.016 45.101 45.100 -0.025 0.000 0.789 125 G HN 0.414 nan 8.290 nan 0.000 0.535 126 R N 0.599 121.073 120.500 -0.044 0.000 2.345 126 R HA 0.218 4.558 4.340 -0.001 0.000 0.331 126 R C -1.181 175.117 176.300 -0.004 0.000 1.067 126 R CA -1.484 54.599 56.100 -0.029 0.000 0.962 126 R CB -0.919 29.322 30.300 -0.097 0.000 0.987 126 R HN -0.024 nan 8.270 nan 0.000 0.451 127 F N 5.430 125.326 119.950 -0.091 0.000 2.438 127 F HA 0.479 5.006 4.527 -0.000 0.000 0.356 127 F C 1.156 176.881 175.800 -0.125 0.000 1.099 127 F CA 1.413 59.358 58.000 -0.093 0.000 1.185 127 F CB 0.615 39.573 39.000 -0.070 0.000 1.115 127 F HN 0.896 nan 8.300 nan 0.000 0.526 128 G N 3.286 111.691 108.800 -0.658 0.000 2.508 128 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.220 128 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.220 128 G C -0.852 173.757 174.900 -0.485 0.000 1.287 128 G CA -0.492 44.289 45.100 -0.532 0.000 0.916 128 G HN 0.804 nan 8.290 nan 0.000 0.574 129 S N 0.455 115.792 115.700 -0.605 0.000 2.562 129 S HA 0.798 5.268 4.470 -0.001 0.000 0.275 129 S C 0.750 174.978 174.600 -0.621 0.000 1.281 129 S CA 0.857 58.468 58.200 -0.982 0.000 1.045 129 S CB 1.163 63.224 63.200 -1.899 0.000 0.962 129 S HN 2.217 nan 8.310 nan 0.000 0.503 130 G N 0.762 109.289 108.800 -0.456 0.000 2.335 130 G HA2 0.458 4.418 3.960 -0.001 0.000 0.291 130 G HA3 0.458 4.418 3.960 -0.001 0.000 0.291 130 G C -2.587 172.292 174.900 -0.036 0.000 1.261 130 G CA -0.859 44.265 45.100 0.040 0.000 0.871 130 G HN 0.550 nan 8.290 nan 0.000 0.491 131 W N -0.319 120.902 121.300 -0.132 0.000 3.033 131 W HA 0.778 5.438 4.660 -0.001 0.000 0.336 131 W C 0.079 176.218 176.519 -0.634 0.000 1.173 131 W CA -0.175 56.868 57.345 -0.503 0.000 1.185 131 W CB 2.397 31.376 29.460 -0.802 0.000 1.425 131 W HN 0.925 nan 8.180 nan 0.000 0.536 132 A N 1.388 123.837 122.820 -0.619 0.000 2.337 132 A HA 0.937 5.257 4.320 -0.001 0.000 0.329 132 A C -1.959 175.331 177.584 -0.490 0.000 1.146 132 A CA -0.525 51.156 52.037 -0.594 0.000 0.800 132 A CB 0.657 19.083 19.000 -0.956 0.000 1.220 132 A HN 0.644 nan 8.150 nan 0.000 0.472 133 W N 0.569 121.947 121.300 0.131 0.000 3.107 133 W HA 0.577 5.237 4.660 -0.001 0.000 0.331 133 W C -1.038 175.785 176.519 0.507 0.000 1.204 133 W CA -0.585 56.988 57.345 0.379 0.000 1.184 133 W CB 1.920 31.509 29.460 0.215 0.000 1.421 133 W HN 0.547 nan 8.180 nan 0.000 0.544 134 L N 4.197 125.906 121.223 0.810 0.000 2.325 134 L HA 0.830 5.170 4.340 -0.001 0.000 0.281 134 L C -0.597 176.554 176.870 0.469 0.000 1.004 134 L CA -0.913 54.311 54.840 0.640 0.000 0.823 134 L CB 0.804 43.225 42.059 0.604 0.000 1.236 134 L HN 0.363 nan 8.230 nan 0.000 0.415 135 V N 2.860 122.997 119.914 0.371 0.000 3.126 135 V HA 0.761 4.881 4.120 -0.001 0.000 0.314 135 V C -0.982 175.245 176.094 0.221 0.000 1.138 135 V CA -0.818 61.625 62.300 0.238 0.000 1.034 135 V CB 2.068 33.968 31.823 0.128 0.000 1.075 135 V HN 0.387 nan 8.190 nan 0.000 0.442 136 V N 2.761 122.776 119.914 0.169 0.000 2.334 136 V HA 0.505 4.625 4.120 -0.001 0.000 0.281 136 V C -0.417 175.734 176.094 0.095 0.000 1.016 136 V CA -0.183 62.217 62.300 0.165 0.000 0.832 136 V CB 0.886 32.812 31.823 0.172 0.000 0.999 136 V HN 0.974 nan 8.190 nan 0.000 0.439 137 N N 4.920 123.674 118.700 0.090 0.000 2.518 137 N HA 0.335 5.075 4.740 -0.001 0.000 0.254 137 N C 0.309 175.845 175.510 0.044 0.000 0.979 137 N CA -0.250 52.833 53.050 0.054 0.000 0.930 137 N CB 0.399 38.919 38.487 0.054 0.000 1.152 137 N HN 0.569 nan 8.380 nan 0.000 0.505 138 N N 2.913 121.629 118.700 0.028 0.000 2.741 138 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 138 N C 0.587 176.112 175.510 0.025 0.000 1.115 138 N CA 1.348 54.409 53.050 0.019 0.000 0.724 138 N CB -1.385 37.112 38.487 0.017 0.000 1.090 138 N HN 0.953 nan 8.380 nan 0.000 0.558 139 G N -1.143 107.678 108.800 0.036 0.000 2.157 139 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.239 139 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.239 139 G C -0.140 174.813 174.900 0.088 0.000 0.982 139 G CA 0.675 45.801 45.100 0.043 0.000 0.650 139 G HN 0.502 nan 8.290 nan 0.000 0.527 140 K N -0.043 120.413 120.400 0.093 0.000 2.259 140 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 140 K C 0.168 176.848 176.600 0.133 0.000 0.936 140 K CA -0.924 55.422 56.287 0.098 0.000 0.810 140 K CB 2.064 34.594 32.500 0.051 0.000 1.143 140 K HN 0.106 nan 8.250 nan 0.000 0.427 141 L N 2.550 123.852 121.223 0.131 0.000 2.349 141 L HA 0.267 4.607 4.340 -0.001 0.000 0.275 141 L C -0.093 176.902 176.870 0.209 0.000 1.115 141 L CA 0.243 55.200 54.840 0.196 0.000 0.820 141 L CB 0.562 42.742 42.059 0.202 0.000 1.135 141 L HN 0.612 nan 8.230 nan 0.000 0.445 142 E N 3.015 123.412 120.200 0.329 0.000 2.366 142 E HA 0.504 4.854 4.350 -0.001 0.000 0.278 142 E C -1.316 175.556 176.600 0.452 0.000 0.923 142 E CA -0.653 55.954 56.400 0.346 0.000 0.761 142 E CB 2.929 32.752 29.700 0.206 0.000 1.231 142 E HN 0.395 nan 8.360 nan 0.000 0.443 143 I N 2.134 122.987 120.570 0.471 0.000 2.359 143 I HA 0.416 4.586 4.170 -0.001 0.000 0.294 143 I C -0.013 176.275 176.117 0.286 0.000 0.987 143 I CA -0.152 61.404 61.300 0.426 0.000 1.225 143 I CB 1.491 39.728 38.000 0.395 0.000 1.366 143 I HN 0.603 nan 8.210 nan 0.000 0.466 144 T N 1.509 116.236 114.554 0.288 0.000 2.787 144 T HA 0.711 5.061 4.350 -0.001 0.000 0.297 144 T C -0.614 174.242 174.700 0.260 0.000 1.221 144 T CA -0.809 61.429 62.100 0.231 0.000 1.006 144 T CB 1.915 70.913 68.868 0.216 0.000 1.328 144 T HN 0.576 nan 8.240 nan 0.000 0.509 145 S N -0.030 115.803 115.700 0.223 0.000 2.546 145 S HA 0.837 5.307 4.470 -0.001 0.000 0.274 145 S C -0.590 174.170 174.600 0.266 0.000 1.121 145 S CA -0.394 57.931 58.200 0.209 0.000 0.887 145 S CB 1.674 64.892 63.200 0.030 0.000 1.094 145 S HN 1.545 nan 8.310 nan 0.000 0.474 146 T N -0.344 114.422 114.554 0.352 0.000 2.906 146 T HA 0.805 5.155 4.350 -0.001 0.000 0.295 146 T C -3.295 171.558 174.700 0.254 0.000 1.075 146 T CA -2.020 60.264 62.100 0.307 0.000 1.005 146 T CB 1.796 70.905 68.868 0.401 0.000 1.136 146 T HN 0.554 nan 8.240 nan 0.000 0.498 147 P HA 0.325 nan 4.420 nan 0.000 0.284 147 P C 0.020 177.448 177.300 0.214 0.000 1.258 147 P CA -0.087 63.090 63.100 0.129 0.000 0.824 147 P CB 0.789 32.532 31.700 0.072 0.000 1.038 148 N N 0.395 119.198 118.700 0.172 0.000 1.194 148 N HA -0.255 4.485 4.740 -0.001 0.000 0.131 148 N C 0.561 176.534 175.510 0.773 0.000 0.688 148 N CA 1.221 54.527 53.050 0.426 0.000 0.927 148 N CB -1.267 37.391 38.487 0.285 0.000 1.224 148 N HN 0.551 nan 8.380 nan 0.000 0.529 149 Q N 1.210 121.302 119.800 0.486 0.000 2.172 149 Q HA 0.233 4.573 4.340 -0.001 0.000 0.217 149 Q C -1.219 174.834 176.000 0.089 0.000 0.832 149 Q CA 0.157 56.115 55.803 0.258 0.000 1.010 149 Q CB 0.105 28.852 28.738 0.015 0.000 1.133 149 Q HN 0.384 nan 8.270 nan 0.000 0.489 150 D N 1.272 121.761 120.400 0.150 0.000 2.488 150 D HA 0.028 4.668 4.640 -0.001 0.000 0.238 150 D C -0.043 176.251 176.300 -0.010 0.000 1.138 150 D CA 0.538 54.574 54.000 0.059 0.000 0.873 150 D CB 0.891 41.744 40.800 0.088 0.000 1.183 150 D HN -0.096 nan 8.370 nan 0.000 0.458 151 S N 1.650 117.262 115.700 -0.146 0.000 2.503 151 S HA 0.453 4.923 4.470 -0.001 0.000 0.301 151 S C -2.015 172.351 174.600 -0.390 0.000 1.087 151 S CA -1.734 56.250 58.200 -0.359 0.000 1.042 151 S CB 1.643 64.626 63.200 -0.362 0.000 1.043 151 S HN 0.007 nan 8.310 nan 0.000 0.489 152 P HA 0.003 nan 4.420 nan 0.000 0.222 152 P C 1.215 178.340 177.300 -0.292 0.000 1.147 152 P CA 0.781 63.617 63.100 -0.440 0.000 0.790 152 P CB 0.044 31.386 31.700 -0.596 0.000 0.780 153 L N -1.216 119.819 121.223 -0.314 0.000 2.127 153 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 153 L C 2.035 178.821 176.870 -0.139 0.000 1.089 153 L CA 1.404 56.122 54.840 -0.203 0.000 0.757 153 L CB -0.932 41.006 42.059 -0.202 0.000 0.899 153 L HN -0.011 nan 8.230 nan 0.000 0.434 154 S N -0.645 114.972 115.700 -0.139 0.000 2.515 154 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 154 S C 1.260 175.818 174.600 -0.070 0.000 0.987 154 S CA 0.777 58.923 58.200 -0.090 0.000 0.936 154 S CB -0.149 63.003 63.200 -0.079 0.000 0.766 154 S HN 0.502 nan 8.310 nan 0.000 0.528 155 E N 0.217 120.368 120.200 -0.082 0.000 2.501 155 E HA 0.309 4.659 4.350 -0.001 0.000 0.200 155 E C 0.902 177.472 176.600 -0.050 0.000 1.016 155 E CA 0.005 56.371 56.400 -0.057 0.000 0.921 155 E CB 0.493 30.160 29.700 -0.056 0.000 1.034 155 E HN 0.406 nan 8.360 nan 0.000 0.468 156 G N 2.240 111.006 108.800 -0.058 0.000 2.147 156 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.244 156 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.244 156 G C -0.016 174.858 174.900 -0.044 0.000 1.005 156 G CA 0.409 45.483 45.100 -0.044 0.000 0.713 156 G HN 0.170 nan 8.290 nan 0.000 0.515 157 K N -0.432 119.927 120.400 -0.068 0.000 2.238 157 K HA 0.712 5.032 4.320 -0.001 0.000 0.239 157 K C -0.526 176.023 176.600 -0.085 0.000 0.987 157 K CA -0.642 55.609 56.287 -0.060 0.000 0.857 157 K CB 1.663 34.123 32.500 -0.066 0.000 1.154 157 K HN 0.039 nan 8.250 nan 0.000 0.439 158 T N 3.672 118.199 114.554 -0.046 0.000 2.833 158 T HA 0.281 4.631 4.350 -0.001 0.000 0.297 158 T C -2.606 172.085 174.700 -0.015 0.000 1.015 158 T CA -1.538 60.534 62.100 -0.046 0.000 0.963 158 T CB 1.226 70.091 68.868 -0.005 0.000 0.955 158 T HN 0.369 nan 8.240 nan 0.000 0.449 159 P HA 0.287 nan 4.420 nan 0.000 0.276 159 P C 0.392 177.776 177.300 0.140 0.000 1.230 159 P CA -0.415 62.699 63.100 0.023 0.000 0.776 159 P CB 0.968 32.552 31.700 -0.193 0.000 0.888 160 I N 0.057 120.771 120.570 0.240 0.000 4.403 160 I HA 0.417 4.587 4.170 -0.001 0.000 0.331 160 I C -0.274 175.993 176.117 0.250 0.000 1.327 160 I CA -0.127 61.308 61.300 0.226 0.000 1.175 160 I CB 0.604 38.750 38.000 0.243 0.000 1.165 160 I HN 0.083 nan 8.210 nan 0.000 0.413 161 L N 1.556 122.991 121.223 0.353 0.000 2.565 161 L HA 0.905 5.245 4.340 -0.001 0.000 0.261 161 L C -0.926 176.260 176.870 0.526 0.000 0.932 161 L CA -0.201 54.848 54.840 0.348 0.000 0.878 161 L CB 1.983 44.203 42.059 0.269 0.000 1.333 161 L HN 0.159 nan 8.230 nan 0.000 0.409 162 G N 3.349 112.414 108.800 0.441 0.000 2.659 162 G HA2 0.634 4.594 3.960 -0.001 0.000 0.296 162 G HA3 0.634 4.594 3.960 -0.001 0.000 0.296 162 G C -2.563 172.421 174.900 0.139 0.000 1.369 162 G CA -0.606 44.618 45.100 0.207 0.000 0.937 162 G HN 0.716 nan 8.290 nan 0.000 0.485 163 L N 1.073 122.174 121.223 -0.202 0.000 2.409 163 L HA 0.600 4.940 4.340 -0.001 0.000 0.272 163 L C -1.036 175.242 176.870 -0.986 0.000 0.980 163 L CA -0.874 53.590 54.840 -0.625 0.000 0.826 163 L CB 2.060 43.641 42.059 -0.796 0.000 1.268 163 L HN 0.468 nan 8.230 nan 0.000 0.407 164 D N 3.336 122.785 120.400 -1.585 0.000 2.339 164 D HA 0.176 4.815 4.640 -0.001 0.000 0.256 164 D C 0.576 176.366 176.300 -0.851 0.000 1.214 164 D CA 0.080 52.868 54.000 -2.020 0.000 0.877 164 D CB 1.270 40.826 40.800 -2.073 0.000 1.111 164 D HN 0.405 nan 8.370 nan 0.000 0.478 165 V N 3.265 122.754 119.914 -0.708 0.000 3.621 165 V HA 0.139 4.259 4.120 -0.001 0.000 0.285 165 V C 0.512 176.510 176.094 -0.160 0.000 1.346 165 V CA -0.683 61.443 62.300 -0.290 0.000 1.104 165 V CB -0.994 30.645 31.823 -0.307 0.000 0.913 165 V HN 0.454 nan 8.190 nan 0.000 0.432 166 W N 1.638 122.565 121.300 -0.621 0.000 2.170 166 W HA 0.186 4.846 4.660 -0.000 0.000 0.342 166 W C 1.563 177.626 176.519 -0.759 0.000 1.294 166 W CA -0.209 56.726 57.345 -0.683 0.000 1.246 166 W CB 0.194 29.015 29.460 -1.066 0.000 1.156 166 W HN 0.176 nan 8.180 nan 0.000 0.572 167 E N 0.547 120.415 120.200 -0.553 0.000 2.204 167 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 167 E C 1.944 178.096 176.600 -0.747 0.000 0.990 167 E CA 1.514 57.366 56.400 -0.914 0.000 0.821 167 E CB -0.268 29.037 29.700 -0.659 0.000 0.750 167 E HN 0.651 nan 8.360 nan 0.000 0.477 168 H N -0.598 118.243 119.070 -0.382 0.000 2.518 168 H HA 0.106 4.661 4.556 -0.000 0.000 0.289 168 H C 1.790 176.841 175.328 -0.461 0.000 1.051 168 H CA 0.786 56.608 56.048 -0.376 0.000 1.280 168 H CB 0.005 29.471 29.762 -0.492 0.000 1.380 168 H HN 0.119 nan 8.280 nan 0.000 0.566 169 A N 0.969 123.524 122.820 -0.441 0.000 2.119 169 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 169 A C 1.441 178.906 177.584 -0.197 0.000 1.152 169 A CA 0.918 52.804 52.037 -0.251 0.000 0.708 169 A CB -0.534 18.351 19.000 -0.191 0.000 0.805 169 A HN 0.767 nan 8.150 nan 0.000 0.460 170 Y N -7.393 112.671 120.300 -0.392 0.000 2.648 170 Y HA 0.376 4.925 4.550 -0.001 0.000 0.270 170 Y C 1.357 177.245 175.900 -0.020 0.000 1.043 170 Y CA -0.712 57.177 58.100 -0.353 0.000 1.238 170 Y CB -0.296 37.508 38.460 -1.094 0.000 1.385 170 Y HN -0.002 nan 8.280 nan 0.000 0.569 171 Y N 1.733 121.808 120.300 -0.374 0.000 2.224 171 Y HA -0.131 4.419 4.550 -0.001 0.000 0.289 171 Y C 2.015 177.898 175.900 -0.027 0.000 1.146 171 Y CA 1.970 59.958 58.100 -0.187 0.000 1.182 171 Y CB -0.139 38.158 38.460 -0.272 0.000 0.983 171 Y HN 0.242 nan 8.280 nan 0.000 0.524 172 L N -0.334 120.925 121.223 0.059 0.000 2.083 172 L HA -0.258 4.082 4.340 -0.001 0.000 0.209 172 L C 2.261 179.097 176.870 -0.057 0.000 1.083 172 L CA 1.812 56.664 54.840 0.020 0.000 0.752 172 L CB -0.434 41.659 42.059 0.058 0.000 0.899 172 L HN 0.329 nan 8.230 nan 0.000 0.433 173 N N -1.539 117.122 118.700 -0.064 0.000 2.368 173 N HA -0.048 4.692 4.740 -0.001 0.000 0.178 173 N C 1.239 176.482 175.510 -0.446 0.000 1.076 173 N CA 0.356 53.251 53.050 -0.259 0.000 0.889 173 N CB 0.664 38.952 38.487 -0.332 0.000 1.040 173 N HN 0.259 nan 8.380 nan 0.000 0.463 174 Y N 0.444 120.728 120.300 -0.026 0.000 2.423 174 Y HA 0.232 4.781 4.550 -0.001 0.000 0.257 174 Y C 0.933 176.744 175.900 -0.148 0.000 1.087 174 Y CA -0.320 57.767 58.100 -0.021 0.000 1.258 174 Y CB 0.507 39.017 38.460 0.083 0.000 1.237 174 Y HN -0.144 nan 8.280 nan 0.000 0.517 175 Q N 0.408 120.022 119.800 -0.309 0.000 1.802 175 Q HA -0.355 3.984 4.340 -0.001 0.000 0.387 175 Q C 1.339 177.104 176.000 -0.393 0.000 0.822 175 Q CA 1.916 57.093 55.803 -1.042 0.000 0.840 175 Q CB -1.346 27.004 28.738 -0.647 0.000 3.553 175 Q HN 0.524 nan 8.270 nan 0.000 0.735 176 N N 0.964 119.602 118.700 -0.104 0.000 2.512 176 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 176 N C 0.035 175.627 175.510 0.136 0.000 1.073 176 N CA 1.103 54.259 53.050 0.177 0.000 0.911 176 N CB -0.146 38.418 38.487 0.129 0.000 0.964 176 N HN 0.362 nan 8.380 nan 0.000 0.447 177 R N 1.462 122.017 120.500 0.091 0.000 4.886 177 R HA 0.139 4.479 4.340 -0.001 0.000 0.181 177 R C 1.410 177.661 176.300 -0.083 0.000 1.989 177 R CA -0.209 55.919 56.100 0.046 0.000 1.623 177 R CB -0.124 30.238 30.300 0.104 0.000 1.383 177 R HN 0.278 nan 8.270 nan 0.000 0.847 178 R N 1.475 121.847 120.500 -0.213 0.000 2.103 178 R HA -0.138 4.201 4.340 -0.001 0.000 0.242 178 R C -0.842 175.258 176.300 -0.334 0.000 1.142 178 R CA 1.570 57.339 56.100 -0.551 0.000 0.960 178 R CB -0.593 29.399 30.300 -0.513 0.000 0.858 178 R HN 0.228 nan 8.270 nan 0.000 0.439 179 P HA -0.124 nan 4.420 nan 0.000 0.216 179 P C 0.312 177.537 177.300 -0.126 0.000 1.150 179 P CA 1.361 64.383 63.100 -0.130 0.000 0.837 179 P CB -0.040 31.622 31.700 -0.064 0.000 0.786 180 D N -2.130 118.206 120.400 -0.107 0.000 2.178 180 D HA -0.166 4.474 4.640 -0.001 0.000 0.202 180 D C 1.802 177.919 176.300 -0.306 0.000 0.974 180 D CA 0.986 54.949 54.000 -0.062 0.000 0.841 180 D CB -0.763 40.112 40.800 0.125 0.000 0.953 180 D HN 0.235 nan 8.370 nan 0.000 0.478 181 Y N 1.482 121.292 120.300 -0.817 0.000 2.200 181 Y HA -0.087 4.462 4.550 -0.001 0.000 0.290 181 Y C 2.078 177.651 175.900 -0.545 0.000 1.137 181 Y CA 1.025 58.436 58.100 -1.148 0.000 1.163 181 Y CB -0.462 37.331 38.460 -1.111 0.000 0.988 181 Y HN -0.138 nan 8.280 nan 0.000 0.518 182 I N -0.544 119.679 120.570 -0.578 0.000 2.179 182 I HA -0.327 3.843 4.170 -0.001 0.000 0.242 182 I C 2.830 178.713 176.117 -0.390 0.000 1.088 182 I CA 1.765 62.729 61.300 -0.560 0.000 1.357 182 I CB -0.730 37.079 38.000 -0.319 0.000 1.051 182 I HN 0.273 nan 8.210 nan 0.000 0.409 183 S N 0.560 116.171 115.700 -0.149 0.000 2.370 183 S HA -0.209 4.261 4.470 -0.001 0.000 0.226 183 S C 2.213 176.840 174.600 0.044 0.000 1.033 183 S CA 1.496 59.744 58.200 0.080 0.000 1.011 183 S CB -0.256 63.003 63.200 0.098 0.000 0.852 183 S HN 0.473 nan 8.310 nan 0.000 0.457 184 A N 0.625 123.419 122.820 -0.044 0.000 1.933 184 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 184 A C 1.926 179.456 177.584 -0.090 0.000 1.175 184 A CA 1.530 53.596 52.037 0.048 0.000 0.628 184 A CB -1.089 18.042 19.000 0.218 0.000 0.814 184 A HN 0.686 nan 8.150 nan 0.000 0.444 185 F N -0.201 119.468 119.950 -0.467 0.000 2.115 185 F HA -0.259 4.268 4.527 -0.001 0.000 0.300 185 F C 1.863 177.389 175.800 -0.456 0.000 1.092 185 F CA 1.684 59.339 58.000 -0.574 0.000 1.245 185 F CB -0.760 37.708 39.000 -0.886 0.000 0.995 185 F HN 0.441 nan 8.300 nan 0.000 0.481 186 W N 0.695 121.858 121.300 -0.229 0.000 2.364 186 W HA -0.221 4.438 4.660 -0.001 0.000 0.281 186 W C 2.034 178.406 176.519 -0.245 0.000 1.219 186 W CA 0.771 57.972 57.345 -0.240 0.000 1.220 186 W CB -0.711 28.741 29.460 -0.014 0.000 1.127 186 W HN -0.001 nan 8.180 nan 0.000 0.556 187 N N 0.178 118.785 118.700 -0.155 0.000 2.494 187 N HA -0.078 4.662 4.740 -0.001 0.000 0.182 187 N C 1.448 176.730 175.510 -0.381 0.000 1.076 187 N CA 1.616 54.479 53.050 -0.311 0.000 0.908 187 N CB -0.062 37.996 38.487 -0.715 0.000 0.967 187 N HN 0.275 nan 8.380 nan 0.000 0.449 188 V N -3.243 116.422 119.914 -0.415 0.000 3.477 188 V HA 0.281 4.401 4.120 -0.001 0.000 0.297 188 V C 0.674 176.510 176.094 -0.431 0.000 1.433 188 V CA -0.315 61.778 62.300 -0.346 0.000 1.052 188 V CB -0.085 31.586 31.823 -0.253 0.000 0.895 188 V HN -0.260 nan 8.190 nan 0.000 0.438 189 V N 2.860 122.402 119.914 -0.619 0.000 2.599 189 V HA 0.042 4.162 4.120 -0.001 0.000 0.300 189 V C 0.682 176.395 176.094 -0.635 0.000 1.034 189 V CA 0.600 62.408 62.300 -0.820 0.000 1.115 189 V CB 0.377 31.468 31.823 -1.221 0.000 0.934 189 V HN 0.735 nan 8.190 nan 0.000 0.485 190 N N 3.524 121.924 118.700 -0.499 0.000 2.602 190 N HA 0.140 4.880 4.740 -0.001 0.000 0.238 190 N C 0.525 175.866 175.510 -0.281 0.000 1.084 190 N CA -0.504 52.384 53.050 -0.270 0.000 0.952 190 N CB 0.274 38.683 38.487 -0.130 0.000 1.244 190 N HN 0.740 nan 8.380 nan 0.000 0.512 191 W N 1.774 123.036 121.300 -0.063 0.000 2.425 191 W HA -0.070 4.590 4.660 -0.001 0.000 0.277 191 W C 1.568 178.059 176.519 -0.047 0.000 1.231 191 W CA -0.124 57.178 57.345 -0.072 0.000 1.248 191 W CB 0.253 29.633 29.460 -0.134 0.000 1.117 191 W HN 0.534 nan 8.180 nan 0.000 0.568 192 D N 0.078 120.563 120.400 0.142 0.000 2.144 192 D HA -0.188 4.451 4.640 -0.001 0.000 0.200 192 D C 1.871 178.221 176.300 0.083 0.000 0.978 192 D CA 1.497 55.555 54.000 0.097 0.000 0.833 192 D CB -0.284 40.553 40.800 0.062 0.000 0.961 192 D HN 0.157 nan 8.370 nan 0.000 0.470 193 E N 0.511 120.742 120.200 0.053 0.000 2.072 193 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 193 E C 2.046 178.691 176.600 0.075 0.000 0.982 193 E CA 0.560 56.989 56.400 0.049 0.000 0.803 193 E CB -0.240 29.473 29.700 0.022 0.000 0.755 193 E HN 0.003 nan 8.360 nan 0.000 0.453 194 V N 1.068 121.026 119.914 0.073 0.000 2.332 194 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 194 V C 2.410 178.621 176.094 0.194 0.000 1.055 194 V CA 1.894 64.273 62.300 0.132 0.000 1.038 194 V CB -1.056 30.860 31.823 0.154 0.000 0.651 194 V HN 0.445 nan 8.190 nan 0.000 0.450 195 A N -0.148 122.787 122.820 0.192 0.000 1.902 195 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 195 A C 2.426 180.117 177.584 0.180 0.000 1.181 195 A CA 2.036 54.188 52.037 0.193 0.000 0.623 195 A CB -0.565 18.518 19.000 0.139 0.000 0.818 195 A HN 0.487 nan 8.150 nan 0.000 0.443 196 R N -0.324 120.251 120.500 0.124 0.000 2.081 196 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 196 R C 1.954 178.308 176.300 0.091 0.000 1.131 196 R CA 1.506 57.660 56.100 0.089 0.000 0.960 196 R CB -0.378 29.961 30.300 0.066 0.000 0.856 196 R HN 0.539 nan 8.270 nan 0.000 0.436 197 L N -0.425 120.866 121.223 0.114 0.000 2.093 197 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 197 L C 2.401 179.352 176.870 0.136 0.000 1.085 197 L CA 1.117 56.023 54.840 0.110 0.000 0.755 197 L CB -0.625 41.507 42.059 0.121 0.000 0.904 197 L HN 0.272 nan 8.230 nan 0.000 0.435 198 Y N 1.202 121.539 120.300 0.062 0.000 2.200 198 Y HA -0.272 4.278 4.550 -0.000 0.000 0.290 198 Y C 2.924 178.847 175.900 0.040 0.000 1.137 198 Y CA 1.383 59.518 58.100 0.059 0.000 1.163 198 Y CB -0.386 38.114 38.460 0.066 0.000 0.988 198 Y HN 0.246 nan 8.280 nan 0.000 0.518 199 S N -0.773 114.882 115.700 -0.075 0.000 2.419 199 S HA -0.185 4.285 4.470 -0.001 0.000 0.233 199 S C 1.837 176.351 174.600 -0.144 0.000 1.016 199 S CA 1.404 59.504 58.200 -0.167 0.000 0.974 199 S CB -0.404 62.780 63.200 -0.028 0.000 0.786 199 S HN 0.512 nan 8.310 nan 0.000 0.492 200 E N 1.567 121.721 120.200 -0.076 0.000 2.318 200 E HA 0.226 4.575 4.350 -0.001 0.000 0.193 200 E C 1.181 177.741 176.600 -0.066 0.000 0.998 200 E CA 0.684 57.053 56.400 -0.053 0.000 0.859 200 E CB 0.029 29.721 29.700 -0.013 0.000 0.812 200 E HN 0.731 nan 8.360 nan 0.000 0.492 201 R N 0.000 120.448 120.500 -0.087 0.000 2.786 201 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 201 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 201 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535