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 2yzd_1_B DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.001 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 12 K N 2.096 122.495 120.400 -0.001 0.000 2.264 12 K HA 0.782 5.101 4.320 -0.002 0.000 0.277 12 K C -0.259 176.340 176.600 -0.002 0.000 1.067 12 K CA -0.439 55.847 56.287 -0.002 0.000 0.900 12 K CB 0.726 33.225 32.500 -0.002 0.000 1.124 12 K HN 0.652 nan 8.250 nan 0.000 0.469 13 V N 2.169 122.082 119.914 -0.002 0.000 2.539 13 V HA 0.650 4.769 4.120 -0.002 0.000 0.292 13 V C -0.140 175.952 176.094 -0.004 0.000 1.045 13 V CA -0.718 61.580 62.300 -0.003 0.000 0.945 13 V CB 1.680 33.502 31.823 -0.001 0.000 0.993 13 V HN 0.630 nan 8.190 nan 0.000 0.464 14 V N 4.480 124.389 119.914 -0.008 0.000 2.925 14 V HA 0.416 4.535 4.120 -0.002 0.000 0.311 14 V C -0.454 175.626 176.094 -0.023 0.000 1.104 14 V CA -0.698 61.595 62.300 -0.013 0.000 0.954 14 V CB 2.249 34.065 31.823 -0.012 0.000 1.022 14 V HN 0.732 nan 8.190 nan 0.000 0.427 15 L N 3.194 124.397 121.223 -0.035 0.000 2.313 15 L HA 0.620 4.959 4.340 -0.002 0.000 0.282 15 L C 0.910 177.740 176.870 -0.066 0.000 1.092 15 L CA 0.363 55.161 54.840 -0.070 0.000 0.831 15 L CB 0.651 42.644 42.059 -0.110 0.000 1.159 15 L HN 0.897 nan 8.230 nan 0.000 0.442 16 G N 3.861 112.624 108.800 -0.062 0.000 2.829 16 G HA2 0.205 4.164 3.960 -0.002 0.000 0.173 16 G HA3 0.205 4.164 3.960 -0.002 0.000 0.173 16 G C -0.576 174.296 174.900 -0.047 0.000 1.476 16 G CA -0.521 44.553 45.100 -0.043 0.000 1.072 16 G HN 0.670 nan 8.290 nan 0.000 0.577 17 Q N 0.233 120.017 119.800 -0.027 0.000 2.386 17 Q HA 0.326 4.666 4.340 -0.002 0.000 0.282 17 Q C -0.496 175.493 176.000 -0.020 0.000 1.050 17 Q CA 0.638 56.432 55.803 -0.015 0.000 0.918 17 Q CB 0.479 29.213 28.738 -0.007 0.000 1.266 17 Q HN 0.685 nan 8.270 nan 0.000 0.423 18 N N -0.259 118.448 118.700 0.013 0.000 2.745 18 N HA 0.338 5.077 4.740 -0.002 0.000 0.256 18 N C -1.957 173.611 175.510 0.098 0.000 1.268 18 N CA -0.938 52.134 53.050 0.037 0.000 0.887 18 N CB 1.377 39.842 38.487 -0.035 0.000 1.575 18 N HN 0.602 nan 8.380 nan 0.000 0.496 19 Q N -0.711 119.135 119.800 0.077 0.000 2.527 19 Q HA 0.561 4.900 4.340 -0.002 0.000 0.280 19 Q C -1.885 174.125 176.000 0.017 0.000 0.977 19 Q CA -1.110 54.702 55.803 0.016 0.000 0.837 19 Q CB 1.958 30.640 28.738 -0.094 0.000 1.454 19 Q HN 0.829 nan 8.270 nan 0.000 0.387 20 Y N -1.435 118.697 120.300 -0.280 0.000 2.624 20 Y HA 0.887 5.436 4.550 -0.001 0.000 0.334 20 Y C -0.714 174.997 175.900 -0.315 0.000 1.155 20 Y CA -0.027 57.906 58.100 -0.277 0.000 1.046 20 Y CB 1.383 39.659 38.460 -0.307 0.000 1.316 20 Y HN 1.127 nan 8.280 nan 0.000 0.457 21 G N 1.552 110.061 108.800 -0.484 0.000 2.335 21 G HA2 0.389 4.348 3.960 -0.002 0.000 0.291 21 G HA3 0.389 4.348 3.960 -0.002 0.000 0.291 21 G C -2.195 172.555 174.900 -0.250 0.000 1.261 21 G CA -1.205 43.572 45.100 -0.539 0.000 0.871 21 G HN 0.620 nan 8.290 nan 0.000 0.491 22 K N 0.399 120.660 120.400 -0.231 0.000 2.213 22 K HA 0.777 5.096 4.320 -0.002 0.000 0.270 22 K C 0.065 176.591 176.600 -0.124 0.000 1.002 22 K CA 0.205 56.415 56.287 -0.129 0.000 0.868 22 K CB 1.104 33.548 32.500 -0.092 0.000 1.093 22 K HN 0.996 nan 8.250 nan 0.000 0.454 23 A N 3.744 126.511 122.820 -0.087 0.000 2.312 23 A HA 0.421 4.740 4.320 -0.002 0.000 0.326 23 A C -0.821 176.740 177.584 -0.038 0.000 1.172 23 A CA -0.405 51.587 52.037 -0.074 0.000 0.821 23 A CB 0.105 19.064 19.000 -0.068 0.000 1.166 23 A HN 0.934 nan 8.150 nan 0.000 0.493 24 E N 0.006 120.188 120.200 -0.030 0.000 2.291 24 E HA -0.129 4.220 4.350 -0.002 0.000 0.181 24 E C -0.855 175.757 176.600 0.019 0.000 1.480 24 E CA 0.370 56.771 56.400 0.003 0.000 0.674 24 E CB -1.305 28.404 29.700 0.016 0.000 1.108 24 E HN 0.402 nan 8.360 nan 0.000 0.357 25 V N 2.614 122.528 119.914 -0.001 0.000 2.368 25 V HA 0.133 4.252 4.120 -0.002 0.000 0.266 25 V C 0.825 176.938 176.094 0.031 0.000 1.045 25 V CA -0.248 62.054 62.300 0.003 0.000 0.899 25 V CB 0.989 32.749 31.823 -0.105 0.000 1.006 25 V HN 0.225 nan 8.190 nan 0.000 0.470 26 R N 4.327 124.896 120.500 0.116 0.000 2.248 26 R HA 0.433 4.772 4.340 -0.002 0.000 0.328 26 R C -0.679 175.740 176.300 0.198 0.000 1.067 26 R CA -0.465 55.723 56.100 0.146 0.000 0.924 26 R CB 1.102 31.485 30.300 0.139 0.000 1.013 26 R HN 0.531 nan 8.270 nan 0.000 0.454 27 L N 3.198 124.503 121.223 0.138 0.000 2.365 27 L HA 0.481 4.820 4.340 -0.002 0.000 0.273 27 L C -1.150 175.792 176.870 0.121 0.000 1.000 27 L CA -0.686 54.249 54.840 0.159 0.000 0.819 27 L CB 2.285 44.332 42.059 -0.021 0.000 1.284 27 L HN 0.256 nan 8.230 nan 0.000 0.418 28 V N 4.326 124.310 119.914 0.117 0.000 2.483 28 V HA 0.550 4.669 4.120 -0.002 0.000 0.297 28 V C -0.690 175.410 176.094 0.009 0.000 1.027 28 V CA -0.672 61.647 62.300 0.032 0.000 0.855 28 V CB 1.629 33.438 31.823 -0.024 0.000 0.995 28 V HN 0.738 nan 8.190 nan 0.000 0.424 29 K N 4.563 124.947 120.400 -0.027 0.000 2.339 29 K HA 0.659 4.978 4.320 -0.002 0.000 0.264 29 K C -1.185 175.318 176.600 -0.162 0.000 0.986 29 K CA -0.330 55.920 56.287 -0.062 0.000 0.866 29 K CB 1.627 34.096 32.500 -0.052 0.000 1.103 29 K HN 0.397 nan 8.250 nan 0.000 0.441 30 V N 3.769 123.590 119.914 -0.155 0.000 2.472 30 V HA 0.428 4.547 4.120 -0.002 0.000 0.290 30 V C -0.248 175.727 176.094 -0.198 0.000 1.037 30 V CA -0.690 61.495 62.300 -0.192 0.000 0.908 30 V CB 1.786 33.502 31.823 -0.178 0.000 0.985 30 V HN 0.835 nan 8.190 nan 0.000 0.454 31 T N 5.445 119.880 114.554 -0.198 0.000 2.770 31 T HA 0.466 4.815 4.350 -0.002 0.000 0.297 31 T C 0.353 174.918 174.700 -0.225 0.000 0.997 31 T CA -0.543 61.451 62.100 -0.176 0.000 0.949 31 T CB 0.369 69.157 68.868 -0.133 0.000 0.941 31 T HN 0.843 nan 8.240 nan 0.000 0.457 32 R N 1.210 121.547 120.500 -0.271 0.000 2.661 32 R HA 0.216 4.555 4.340 -0.002 0.000 0.429 32 R C 0.332 176.551 176.300 -0.135 0.000 1.044 32 R CA -0.554 55.322 56.100 -0.373 0.000 1.065 32 R CB -0.814 28.965 30.300 -0.867 0.000 1.377 32 R HN 0.359 nan 8.270 nan 0.000 0.600 33 N N 0.069 118.727 118.700 -0.070 0.000 2.512 33 N HA -0.110 4.629 4.740 -0.002 0.000 0.183 33 N C 0.408 175.924 175.510 0.010 0.000 1.073 33 N CA 1.133 54.166 53.050 -0.028 0.000 0.911 33 N CB 0.142 38.613 38.487 -0.026 0.000 0.964 33 N HN 0.495 nan 8.380 nan 0.000 0.447 34 T N -5.226 109.352 114.554 0.040 0.000 2.883 34 T HA 0.727 5.076 4.350 -0.002 0.000 0.284 34 T C 0.769 175.568 174.700 0.164 0.000 1.041 34 T CA -0.565 61.581 62.100 0.077 0.000 1.007 34 T CB 1.425 70.332 68.868 0.066 0.000 1.220 34 T HN -0.031 nan 8.240 nan 0.000 0.552 35 A N -0.137 122.769 122.820 0.144 0.000 2.206 35 A HA 0.267 4.586 4.320 -0.002 0.000 0.211 35 A C 1.440 179.133 177.584 0.182 0.000 1.158 35 A CA 0.347 52.481 52.037 0.162 0.000 0.761 35 A CB -0.559 18.485 19.000 0.073 0.000 0.801 35 A HN 0.611 nan 8.150 nan 0.000 0.473 36 R N 1.434 122.051 120.500 0.196 0.000 2.565 36 R HA 0.233 4.572 4.340 -0.002 0.000 0.286 36 R C -0.760 175.727 176.300 0.311 0.000 1.256 36 R CA -0.265 55.942 56.100 0.179 0.000 1.238 36 R CB -1.052 29.310 30.300 0.104 0.000 1.153 36 R HN 0.620 nan 8.270 nan 0.000 0.553 37 H N 1.810 120.989 119.070 0.182 0.000 2.732 37 H HA 0.136 4.691 4.556 -0.002 0.000 0.351 37 H C -0.091 175.406 175.328 0.282 0.000 1.090 37 H CA -0.296 55.884 56.048 0.220 0.000 1.431 37 H CB 1.104 31.045 29.762 0.298 0.000 1.447 37 H HN 0.383 nan 8.280 nan 0.000 0.582 38 E N 2.356 122.677 120.200 0.201 0.000 2.244 38 E HA 0.374 4.723 4.350 -0.002 0.000 0.266 38 E C -0.357 176.154 176.600 -0.147 0.000 0.914 38 E CA -0.797 55.646 56.400 0.071 0.000 0.794 38 E CB 2.588 32.292 29.700 0.008 0.000 1.210 38 E HN 0.359 nan 8.360 nan 0.000 0.414 39 I N 1.499 121.902 120.570 -0.278 0.000 2.545 39 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 39 I C -0.342 175.649 176.117 -0.210 0.000 1.040 39 I CA -0.590 60.459 61.300 -0.419 0.000 1.068 39 I CB 1.706 39.167 38.000 -0.899 0.000 1.251 39 I HN 0.348 nan 8.210 nan 0.000 0.424 40 Q N 3.709 123.403 119.800 -0.176 0.000 2.290 40 Q HA 0.360 4.699 4.340 -0.002 0.000 0.269 40 Q C -1.375 174.635 176.000 0.016 0.000 1.016 40 Q CA -0.654 55.117 55.803 -0.053 0.000 0.754 40 Q CB 2.867 31.526 28.738 -0.132 0.000 1.247 40 Q HN 0.381 nan 8.270 nan 0.000 0.451 41 D N 3.801 124.264 120.400 0.105 0.000 2.440 41 D HA 0.487 5.126 4.640 -0.002 0.000 0.239 41 D C -1.195 175.182 176.300 0.127 0.000 1.084 41 D CA -0.183 53.946 54.000 0.215 0.000 0.843 41 D CB 0.854 41.975 40.800 0.534 0.000 1.097 41 D HN 0.459 nan 8.370 nan 0.000 0.531 42 L N 2.621 123.890 121.223 0.078 0.000 2.309 42 L HA 0.544 4.883 4.340 -0.002 0.000 0.261 42 L C 0.124 177.026 176.870 0.054 0.000 1.021 42 L CA -1.026 53.772 54.840 -0.071 0.000 0.823 42 L CB 2.290 44.251 42.059 -0.164 0.000 1.366 42 L HN 0.250 nan 8.230 nan 0.000 0.423 43 N N 0.496 119.181 118.700 -0.025 0.000 2.617 43 N HA 0.439 5.179 4.740 -0.002 0.000 0.263 43 N C -1.609 173.885 175.510 -0.028 0.000 1.074 43 N CA -0.313 52.777 53.050 0.066 0.000 0.841 43 N CB 1.521 40.112 38.487 0.172 0.000 1.221 43 N HN 0.265 nan 8.380 nan 0.000 0.529 44 V N 2.065 121.963 119.914 -0.026 0.000 2.539 44 V HA 0.450 4.569 4.120 -0.002 0.000 0.292 44 V C 0.351 176.423 176.094 -0.036 0.000 1.045 44 V CA -0.163 62.122 62.300 -0.025 0.000 0.945 44 V CB 1.577 33.409 31.823 0.014 0.000 0.993 44 V HN 0.510 nan 8.190 nan 0.000 0.464 45 T N 3.094 117.622 114.554 -0.044 0.000 2.848 45 T HA 0.459 4.808 4.350 -0.002 0.000 0.285 45 T C -0.463 174.161 174.700 -0.127 0.000 0.995 45 T CA -0.376 61.669 62.100 -0.093 0.000 0.970 45 T CB 1.509 70.311 68.868 -0.111 0.000 0.976 45 T HN 0.720 nan 8.240 nan 0.000 0.441 46 S N 3.393 118.974 115.700 -0.198 0.000 2.519 46 S HA 0.592 5.061 4.470 -0.002 0.000 0.309 46 S C -1.260 173.004 174.600 -0.561 0.000 1.100 46 S CA -0.615 57.384 58.200 -0.336 0.000 1.059 46 S CB 0.812 63.924 63.200 -0.147 0.000 1.008 46 S HN 0.669 nan 8.310 nan 0.000 0.478 47 Q N 3.470 122.754 119.800 -0.861 0.000 2.331 47 Q HA 0.518 4.857 4.340 -0.002 0.000 0.272 47 Q C -1.346 174.127 176.000 -0.877 0.000 1.062 47 Q CA -0.687 54.649 55.803 -0.778 0.000 0.806 47 Q CB 2.264 30.665 28.738 -0.562 0.000 1.312 47 Q HN 0.639 nan 8.270 nan 0.000 0.431 48 L N 1.810 122.586 121.223 -0.746 0.000 2.331 48 L HA 0.666 5.005 4.340 -0.002 0.000 0.275 48 L C -0.184 176.647 176.870 -0.066 0.000 1.022 48 L CA -0.816 53.791 54.840 -0.389 0.000 0.812 48 L CB 1.424 43.319 42.059 -0.273 0.000 1.257 48 L HN 0.408 nan 8.230 nan 0.000 0.435 49 R N 0.665 121.267 120.500 0.169 0.000 2.803 49 R HA 0.865 5.204 4.340 -0.002 0.000 0.276 49 R C -0.177 176.349 176.300 0.376 0.000 0.978 49 R CA -0.497 55.810 56.100 0.344 0.000 0.939 49 R CB 2.261 32.623 30.300 0.104 0.000 1.179 49 R HN 0.881 nan 8.270 nan 0.000 0.472 50 G N 0.749 109.678 108.800 0.216 0.000 2.441 50 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.222 50 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.222 50 G C -1.774 172.821 174.900 -0.508 0.000 1.254 50 G CA -0.718 44.245 45.100 -0.228 0.000 0.959 50 G HN 0.530 nan 8.290 nan 0.000 0.474 51 D N 0.324 120.330 120.400 -0.657 0.000 2.456 51 D HA 0.606 5.245 4.640 -0.002 0.000 0.219 51 D C -0.198 175.758 176.300 -0.573 0.000 1.126 51 D CA -0.453 53.282 54.000 -0.442 0.000 0.890 51 D CB -0.228 40.447 40.800 -0.208 0.000 1.025 51 D HN 0.223 nan 8.370 nan 0.000 0.511 52 F N 1.998 122.043 119.950 0.158 0.000 2.805 52 F HA 0.229 4.755 4.527 -0.002 0.000 0.317 52 F C 1.755 177.688 175.800 0.222 0.000 1.146 52 F CA -0.618 57.499 58.000 0.195 0.000 1.265 52 F CB 0.483 39.630 39.000 0.246 0.000 0.992 52 F HN 0.265 nan 8.300 nan 0.000 0.511 53 E N 2.012 122.326 120.200 0.190 0.000 2.033 53 E HA -0.240 4.109 4.350 -0.002 0.000 0.199 53 E C 2.339 179.020 176.600 0.136 0.000 1.011 53 E CA 2.025 58.500 56.400 0.124 0.000 0.815 53 E CB -0.133 29.599 29.700 0.053 0.000 0.755 53 E HN 0.325 nan 8.360 nan 0.000 0.451 54 A N 0.625 123.499 122.820 0.090 0.000 1.933 54 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 54 A C 2.431 180.027 177.584 0.021 0.000 1.175 54 A CA 2.103 54.156 52.037 0.026 0.000 0.628 54 A CB -1.037 17.936 19.000 -0.045 0.000 0.814 54 A HN 0.416 nan 8.150 nan 0.000 0.444 55 A N -0.547 122.306 122.820 0.054 0.000 1.883 55 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 55 A C 1.979 179.497 177.584 -0.111 0.000 1.186 55 A CA 2.094 54.096 52.037 -0.057 0.000 0.624 55 A CB -0.826 18.122 19.000 -0.088 0.000 0.822 55 A HN 0.677 nan 8.150 nan 0.000 0.444 56 H N -0.577 118.481 119.070 -0.019 0.000 2.317 56 H HA -0.029 4.526 4.556 -0.002 0.000 0.304 56 H C 2.599 177.912 175.328 -0.024 0.000 1.067 56 H CA 2.137 58.170 56.048 -0.026 0.000 1.352 56 H CB -0.452 29.309 29.762 -0.001 0.000 1.398 56 H HN 0.629 nan 8.280 nan 0.000 0.510 57 T N -2.577 112.050 114.554 0.122 0.000 3.067 57 T HA 0.228 4.577 4.350 -0.002 0.000 0.261 57 T C 1.778 176.486 174.700 0.015 0.000 1.110 57 T CA 0.761 62.893 62.100 0.054 0.000 1.113 57 T CB 0.085 68.978 68.868 0.042 0.000 0.917 57 T HN 0.345 nan 8.240 nan 0.000 0.499 58 A N 0.032 122.852 122.820 -0.001 0.000 2.140 58 A HA 0.708 5.027 4.320 -0.002 0.000 0.199 58 A C 1.835 179.392 177.584 -0.044 0.000 1.416 58 A CA 0.569 52.592 52.037 -0.024 0.000 1.018 58 A CB -0.089 18.893 19.000 -0.029 0.000 1.117 58 A HN 1.325 nan 8.150 nan 0.000 0.480 59 G N 0.032 108.796 108.800 -0.061 0.000 2.144 59 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 59 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 59 G C -0.243 174.599 174.900 -0.095 0.000 0.988 59 G CA 0.260 45.309 45.100 -0.084 0.000 0.659 59 G HN 0.498 nan 8.290 nan 0.000 0.522 60 D N 1.019 121.360 120.400 -0.098 0.000 2.402 60 D HA 0.229 4.868 4.640 -0.002 0.000 0.235 60 D C 1.152 177.359 176.300 -0.155 0.000 1.226 60 D CA -0.455 53.470 54.000 -0.125 0.000 0.918 60 D CB -0.081 40.638 40.800 -0.135 0.000 1.043 60 D HN 0.230 nan 8.370 nan 0.000 0.506 61 N N 2.749 121.360 118.700 -0.148 0.000 2.434 61 N HA -0.018 4.721 4.740 -0.002 0.000 0.196 61 N C 1.457 176.867 175.510 -0.167 0.000 1.183 61 N CA 0.045 53.005 53.050 -0.151 0.000 0.849 61 N CB 0.439 38.851 38.487 -0.125 0.000 0.992 61 N HN 0.434 nan 8.380 nan 0.000 0.460 62 A N 0.742 123.411 122.820 -0.252 0.000 1.948 62 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 62 A C 1.588 178.907 177.584 -0.442 0.000 1.177 62 A CA 1.402 53.234 52.037 -0.342 0.000 0.636 62 A CB -0.441 18.275 19.000 -0.472 0.000 0.815 62 A HN 0.313 nan 8.150 nan 0.000 0.449 63 H N -1.356 117.439 119.070 -0.459 0.000 2.595 63 H HA 0.187 4.742 4.556 -0.001 0.000 0.265 63 H C 0.318 175.638 175.328 -0.013 0.000 0.953 63 H CA 0.230 55.816 56.048 -0.770 0.000 1.197 63 H CB -0.270 28.933 29.762 -0.931 0.000 1.438 63 H HN 0.193 nan 8.280 nan 0.000 0.531 64 V N 3.125 123.091 119.914 0.087 0.000 2.382 64 V HA -0.033 4.086 4.120 -0.002 0.000 0.250 64 V C 0.628 176.799 176.094 0.128 0.000 1.069 64 V CA -0.140 62.181 62.300 0.035 0.000 1.130 64 V CB -0.320 31.376 31.823 -0.212 0.000 1.165 64 V HN -0.052 nan 8.190 nan 0.000 0.483 65 V N 5.743 125.806 119.914 0.249 0.000 2.403 65 V HA 0.229 4.348 4.120 -0.002 0.000 0.265 65 V C 1.247 177.433 176.094 0.153 0.000 1.034 65 V CA -0.015 62.352 62.300 0.112 0.000 1.036 65 V CB 0.259 31.997 31.823 -0.141 0.000 1.032 65 V HN 0.979 nan 8.190 nan 0.000 0.478 66 A N 4.723 127.612 122.820 0.116 0.000 2.616 66 A HA 0.077 4.397 4.320 -0.002 0.000 0.234 66 A C 1.785 179.414 177.584 0.076 0.000 1.024 66 A CA 0.741 52.834 52.037 0.094 0.000 0.758 66 A CB -0.004 19.037 19.000 0.068 0.000 0.939 66 A HN 1.146 nan 8.150 nan 0.000 0.510 67 T N -0.174 114.422 114.554 0.070 0.000 2.833 67 T HA -0.203 4.146 4.350 -0.002 0.000 0.269 67 T C 1.279 175.979 174.700 -0.001 0.000 1.054 67 T CA 1.909 64.006 62.100 -0.006 0.000 1.135 67 T CB -0.443 68.425 68.868 0.000 0.000 0.869 67 T HN 0.743 nan 8.240 nan 0.000 0.466 68 D N 1.160 121.578 120.400 0.029 0.000 2.149 68 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 68 D C 2.130 178.468 176.300 0.063 0.000 0.990 68 D CA 1.598 55.625 54.000 0.044 0.000 0.839 68 D CB -0.403 40.423 40.800 0.045 0.000 0.948 68 D HN 0.426 nan 8.370 nan 0.000 0.460 69 T N -0.363 114.237 114.554 0.076 0.000 2.821 69 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 69 T C 1.849 176.629 174.700 0.133 0.000 1.046 69 T CA 0.898 63.066 62.100 0.115 0.000 1.139 69 T CB -0.191 68.771 68.868 0.156 0.000 0.871 69 T HN 0.277 nan 8.240 nan 0.000 0.454 70 Q N 0.636 120.483 119.800 0.078 0.000 2.124 70 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 70 Q C 2.383 178.402 176.000 0.031 0.000 0.977 70 Q CA 1.068 56.899 55.803 0.046 0.000 0.850 70 Q CB -0.122 28.463 28.738 -0.255 0.000 0.901 70 Q HN 0.440 nan 8.270 nan 0.000 0.429 71 K N 0.779 121.187 120.400 0.012 0.000 2.002 71 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 71 K C 1.632 178.273 176.600 0.069 0.000 1.048 71 K CA 1.415 57.713 56.287 0.019 0.000 0.930 71 K CB 0.040 32.587 32.500 0.079 0.000 0.714 71 K HN 0.144 nan 8.250 nan 0.000 0.438 72 N N 0.441 119.209 118.700 0.114 0.000 2.104 72 N HA -0.132 4.607 4.740 -0.002 0.000 0.190 72 N C 1.740 177.271 175.510 0.035 0.000 1.024 72 N CA 1.929 55.062 53.050 0.137 0.000 0.853 72 N CB -0.824 37.723 38.487 0.099 0.000 1.008 72 N HN 0.293 nan 8.380 nan 0.000 0.424 73 T N 1.292 115.800 114.554 -0.077 0.000 2.720 73 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 73 T C 2.216 176.617 174.700 -0.498 0.000 1.037 73 T CA 0.984 62.842 62.100 -0.404 0.000 1.144 73 T CB -0.453 68.157 68.868 -0.431 0.000 0.864 73 T HN -0.007 nan 8.240 nan 0.000 0.444 74 V N 0.315 120.075 119.914 -0.257 0.000 2.255 74 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 74 V C 2.187 178.270 176.094 -0.019 0.000 1.051 74 V CA 1.691 63.885 62.300 -0.177 0.000 1.018 74 V CB -0.806 30.870 31.823 -0.244 0.000 0.641 74 V HN 0.470 nan 8.190 nan 0.000 0.445 75 Y N 0.469 120.821 120.300 0.086 0.000 2.242 75 Y HA -0.027 4.522 4.550 -0.002 0.000 0.291 75 Y C 2.489 178.462 175.900 0.121 0.000 1.137 75 Y CA 0.936 59.099 58.100 0.106 0.000 1.181 75 Y CB -1.033 37.462 38.460 0.059 0.000 0.989 75 Y HN 0.179 nan 8.280 nan 0.000 0.527 76 A N -0.291 122.652 122.820 0.205 0.000 1.902 76 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 76 A C 2.166 179.946 177.584 0.326 0.000 1.181 76 A CA 1.342 53.490 52.037 0.185 0.000 0.623 76 A CB -1.246 17.801 19.000 0.078 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.257 119.732 119.950 0.064 0.000 2.206 77 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 77 F C 2.884 178.855 175.800 0.286 0.000 1.090 77 F CA 0.245 58.289 58.000 0.073 0.000 1.323 77 F CB -0.104 38.833 39.000 -0.105 0.000 1.028 77 F HN 0.328 nan 8.300 nan 0.000 0.492 78 A N 0.734 123.905 122.820 0.585 0.000 1.948 78 A HA -0.308 4.011 4.320 -0.002 0.000 0.220 78 A C 1.981 179.765 177.584 0.333 0.000 1.177 78 A CA 2.007 54.329 52.037 0.475 0.000 0.636 78 A CB -0.790 18.390 19.000 0.300 0.000 0.815 78 A HN 0.294 nan 8.150 nan 0.000 0.449 79 R N 0.748 121.403 120.500 0.257 0.000 2.133 79 R HA -0.173 4.166 4.340 -0.002 0.000 0.247 79 R C 1.136 177.508 176.300 0.120 0.000 1.151 79 R CA 2.265 58.459 56.100 0.156 0.000 0.971 79 R CB -0.722 29.657 30.300 0.131 0.000 0.866 79 R HN 0.552 nan 8.270 nan 0.000 0.447 80 D N -0.374 120.113 120.400 0.146 0.000 2.348 80 D HA 0.101 4.740 4.640 -0.002 0.000 0.216 80 D C 0.723 177.078 176.300 0.092 0.000 0.970 80 D CA 1.326 55.379 54.000 0.088 0.000 0.889 80 D CB -0.062 40.766 40.800 0.047 0.000 0.912 80 D HN 0.481 nan 8.370 nan 0.000 0.524 81 G N 1.008 109.906 108.800 0.163 0.000 2.758 81 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.686 81 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.686 81 G C -0.689 174.350 174.900 0.231 0.000 1.389 81 G CA -0.482 44.650 45.100 0.053 0.000 0.845 81 G HN 0.205 nan 8.290 nan 0.000 0.572 82 F N -2.326 117.636 119.950 0.019 0.000 2.608 82 F HA 0.845 5.371 4.527 -0.002 0.000 0.309 82 F C 0.775 176.591 175.800 0.026 0.000 1.103 82 F CA -0.525 57.509 58.000 0.057 0.000 0.954 82 F CB 0.902 39.987 39.000 0.142 0.000 1.267 82 F HN 1.166 nan 8.300 nan 0.000 0.444 83 A N 0.898 123.814 122.820 0.159 0.000 1.897 83 A HA 0.336 4.655 4.320 -0.002 0.000 0.215 83 A C 0.979 178.648 177.584 0.143 0.000 1.181 83 A CA 1.841 53.932 52.037 0.091 0.000 0.620 83 A CB -0.707 18.356 19.000 0.105 0.000 0.821 83 A HN 1.100 nan 8.150 nan 0.000 0.443 84 T N -6.476 108.230 114.554 0.252 0.000 2.812 84 T HA 0.441 4.790 4.350 -0.002 0.000 0.294 84 T C 0.618 175.478 174.700 0.268 0.000 1.159 84 T CA 0.291 62.532 62.100 0.235 0.000 1.008 84 T CB 1.068 70.065 68.868 0.215 0.000 1.289 84 T HN -0.079 nan 8.240 nan 0.000 0.514 85 T N 0.593 115.219 114.554 0.119 0.000 2.857 85 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 85 T C 1.625 176.281 174.700 -0.074 0.000 1.048 85 T CA 1.664 63.768 62.100 0.008 0.000 1.139 85 T CB -0.375 68.445 68.868 -0.080 0.000 0.874 85 T HN 0.731 nan 8.240 nan 0.000 0.455 86 E N 1.044 121.105 120.200 -0.232 0.000 2.110 86 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 86 E C 2.175 178.602 176.600 -0.288 0.000 0.988 86 E CA 0.839 56.947 56.400 -0.486 0.000 0.804 86 E CB -0.094 28.739 29.700 -1.446 0.000 0.745 86 E HN 0.562 nan 8.360 nan 0.000 0.458 87 E N -0.353 119.789 120.200 -0.096 0.000 2.072 87 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 87 E C 1.786 178.396 176.600 0.017 0.000 0.985 87 E CA 0.742 57.157 56.400 0.026 0.000 0.801 87 E CB -0.142 29.645 29.700 0.144 0.000 0.750 87 E HN 0.255 nan 8.360 nan 0.000 0.452 88 F N 1.529 121.404 119.950 -0.125 0.000 2.095 88 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 88 F C 1.994 177.667 175.800 -0.213 0.000 1.104 88 F CA 1.383 59.232 58.000 -0.251 0.000 1.232 88 F CB -0.240 38.362 39.000 -0.664 0.000 0.987 88 F HN 0.015 nan 8.300 nan 0.000 0.475 89 L N -0.534 120.590 121.223 -0.165 0.000 2.083 89 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 89 L C 2.493 179.187 176.870 -0.294 0.000 1.083 89 L CA 1.096 55.804 54.840 -0.219 0.000 0.752 89 L CB -0.794 41.211 42.059 -0.091 0.000 0.899 89 L HN 0.220 nan 8.230 nan 0.000 0.433 90 L N -0.430 120.658 121.223 -0.225 0.000 2.083 90 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 90 L C 2.845 179.556 176.870 -0.265 0.000 1.083 90 L CA 1.227 55.941 54.840 -0.210 0.000 0.752 90 L CB -0.480 41.509 42.059 -0.117 0.000 0.899 90 L HN 0.269 nan 8.230 nan 0.000 0.433 91 R N 0.478 120.814 120.500 -0.274 0.000 2.075 91 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 91 R C 2.323 178.472 176.300 -0.252 0.000 1.126 91 R CA 1.284 57.211 56.100 -0.288 0.000 0.963 91 R CB -0.186 29.902 30.300 -0.353 0.000 0.858 91 R HN 0.281 nan 8.270 nan 0.000 0.435 92 L N -0.253 120.765 121.223 -0.342 0.000 1.994 92 L HA -0.086 4.254 4.340 -0.002 0.000 0.208 92 L C 2.646 179.180 176.870 -0.560 0.000 1.071 92 L CA 1.572 56.221 54.840 -0.319 0.000 0.745 92 L CB -0.844 40.967 42.059 -0.412 0.000 0.892 92 L HN 0.450 nan 8.230 nan 0.000 0.431 93 G N -0.123 107.998 108.800 -1.131 0.000 2.440 93 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 93 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 93 G C 1.670 176.194 174.900 -0.627 0.000 1.154 93 G CA 1.023 45.154 45.100 -1.615 0.000 0.767 93 G HN 0.318 nan 8.290 nan 0.000 0.552 94 K N -0.131 120.042 120.400 -0.379 0.000 2.057 94 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 94 K C 2.220 178.713 176.600 -0.178 0.000 1.049 94 K CA 1.632 57.792 56.287 -0.212 0.000 0.931 94 K CB -0.342 32.054 32.500 -0.173 0.000 0.714 94 K HN 0.468 nan 8.250 nan 0.000 0.440 95 H N -0.432 118.477 119.070 -0.269 0.000 2.290 95 H HA -0.137 4.418 4.556 -0.002 0.000 0.298 95 H C 1.527 176.685 175.328 -0.284 0.000 1.087 95 H CA 2.486 58.359 56.048 -0.292 0.000 1.291 95 H CB -0.273 29.300 29.762 -0.315 0.000 1.369 95 H HN 0.205 nan 8.280 nan 0.000 0.492 96 F N 0.218 120.082 119.950 -0.144 0.000 2.259 96 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 96 F C 2.821 178.666 175.800 0.075 0.000 1.088 96 F CA 1.445 59.465 58.000 0.035 0.000 1.358 96 F CB -0.760 38.394 39.000 0.256 0.000 1.040 96 F HN 0.373 nan 8.300 nan 0.000 0.505 97 T N -2.116 112.527 114.554 0.149 0.000 2.770 97 T HA -0.117 4.232 4.350 -0.002 0.000 0.263 97 T C 1.670 176.340 174.700 -0.050 0.000 1.039 97 T CA 1.314 63.466 62.100 0.087 0.000 1.142 97 T CB -0.522 68.390 68.868 0.072 0.000 0.868 97 T HN 0.307 nan 8.240 nan 0.000 0.435 98 E N 1.242 121.366 120.200 -0.127 0.000 2.152 98 E HA 0.075 4.424 4.350 -0.002 0.000 0.192 98 E C 2.477 178.901 176.600 -0.294 0.000 0.983 98 E CA 0.627 56.919 56.400 -0.180 0.000 0.818 98 E CB -0.404 29.196 29.700 -0.166 0.000 0.758 98 E HN 0.670 nan 8.360 nan 0.000 0.467 99 G N 0.427 108.968 108.800 -0.432 0.000 2.598 99 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.215 99 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.215 99 G C 0.143 174.378 174.900 -1.110 0.000 1.131 99 G CA 0.239 44.880 45.100 -0.765 0.000 0.785 99 G HN 0.010 nan 8.290 nan 0.000 0.539 100 F N -0.296 119.399 119.950 -0.424 0.000 2.561 100 F HA 0.362 4.888 4.527 -0.001 0.000 0.313 100 F C 0.460 175.783 175.800 -0.796 0.000 1.126 100 F CA -1.276 56.249 58.000 -0.792 0.000 0.918 100 F CB 1.793 40.221 39.000 -0.954 0.000 1.199 100 F HN -0.153 nan 8.300 nan 0.000 0.444 101 D N 1.954 121.954 120.400 -0.667 0.000 2.087 101 D HA -0.206 4.433 4.640 -0.002 0.000 0.192 101 D C 1.876 178.028 176.300 -0.247 0.000 0.993 101 D CA 2.214 56.037 54.000 -0.296 0.000 0.828 101 D CB -0.205 40.585 40.800 -0.018 0.000 0.968 101 D HN 0.785 nan 8.370 nan 0.000 0.448 102 W N 1.337 122.557 121.300 -0.132 0.000 2.721 102 W HA 0.127 4.786 4.660 -0.001 0.000 0.245 102 W C 0.280 176.641 176.519 -0.263 0.000 1.276 102 W CA -0.184 56.953 57.345 -0.347 0.000 1.342 102 W CB -0.658 28.291 29.460 -0.852 0.000 1.135 102 W HN -0.328 nan 8.180 nan 0.000 0.654 103 V N 3.323 123.026 119.914 -0.351 0.000 2.334 103 V HA 0.104 4.223 4.120 -0.002 0.000 0.267 103 V C 1.239 177.326 176.094 -0.012 0.000 1.040 103 V CA 0.483 62.741 62.300 -0.069 0.000 0.866 103 V CB 0.600 32.445 31.823 0.036 0.000 1.019 103 V HN 0.311 nan 8.190 nan 0.000 0.468 104 T N 0.704 115.271 114.554 0.021 0.000 3.086 104 T HA 0.544 4.893 4.350 -0.002 0.000 0.250 104 T C 0.738 175.491 174.700 0.089 0.000 1.074 104 T CA 0.412 62.531 62.100 0.032 0.000 0.988 104 T CB 0.483 69.355 68.868 0.006 0.000 0.988 104 T HN 1.052 nan 8.240 nan 0.000 0.530 105 G N -1.179 107.716 108.800 0.159 0.000 2.333 105 G HA2 0.547 4.506 3.960 -0.002 0.000 0.288 105 G HA3 0.547 4.506 3.960 -0.002 0.000 0.288 105 G C -0.575 174.446 174.900 0.202 0.000 1.286 105 G CA -0.137 45.101 45.100 0.230 0.000 0.865 105 G HN 1.017 nan 8.290 nan 0.000 0.506 106 G N -1.324 107.492 108.800 0.027 0.000 2.321 106 G HA2 0.637 4.596 3.960 -0.002 0.000 0.296 106 G HA3 0.637 4.596 3.960 -0.002 0.000 0.296 106 G C -1.712 172.711 174.900 -0.795 0.000 1.287 106 G CA -0.132 44.597 45.100 -0.619 0.000 0.846 106 G HN 0.802 nan 8.290 nan 0.000 0.508 107 R N -0.211 119.620 120.500 -1.115 0.000 2.513 107 R HA 0.529 4.868 4.340 -0.002 0.000 0.301 107 R C -1.581 174.195 176.300 -0.874 0.000 0.968 107 R CA -0.828 54.880 56.100 -0.652 0.000 0.872 107 R CB 1.196 31.263 30.300 -0.389 0.000 1.177 107 R HN 0.519 nan 8.270 nan 0.000 0.444 108 W N 3.873 125.104 121.300 -0.115 0.000 2.554 108 W HA 0.587 5.247 4.660 -0.001 0.000 0.324 108 W C -0.716 175.727 176.519 -0.128 0.000 1.018 108 W CA -0.721 56.550 57.345 -0.124 0.000 1.243 108 W CB 2.016 31.412 29.460 -0.106 0.000 1.345 108 W HN 0.615 nan 8.180 nan 0.000 0.441 109 A N 2.328 125.147 122.820 -0.001 0.000 2.386 109 A HA 1.036 5.355 4.320 -0.002 0.000 0.308 109 A C -1.182 176.371 177.584 -0.052 0.000 1.128 109 A CA -0.611 51.397 52.037 -0.049 0.000 0.789 109 A CB 1.915 20.859 19.000 -0.093 0.000 1.325 109 A HN 0.733 nan 8.150 nan 0.000 0.437 110 A N 0.217 122.980 122.820 -0.094 0.000 2.589 110 A HA 0.670 4.989 4.320 -0.002 0.000 0.296 110 A C -1.224 176.235 177.584 -0.209 0.000 1.062 110 A CA -0.454 51.507 52.037 -0.127 0.000 0.686 110 A CB 1.091 20.027 19.000 -0.108 0.000 1.282 110 A HN 0.788 nan 8.150 nan 0.000 0.404 111 Q N 0.527 120.148 119.800 -0.298 0.000 2.309 111 Q HA 0.556 4.895 4.340 -0.002 0.000 0.264 111 Q C -0.793 174.742 176.000 -0.776 0.000 1.008 111 Q CA -0.466 55.040 55.803 -0.496 0.000 0.853 111 Q CB 2.365 30.795 28.738 -0.512 0.000 1.314 111 Q HN 0.700 nan 8.270 nan 0.000 0.448 112 Q N 2.617 121.921 119.800 -0.827 0.000 2.333 112 Q HA 0.409 4.748 4.340 -0.002 0.000 0.268 112 Q C -1.587 173.745 176.000 -1.113 0.000 1.007 112 Q CA -0.450 54.841 55.803 -0.853 0.000 0.810 112 Q CB 0.901 29.261 28.738 -0.629 0.000 1.264 112 Q HN 0.512 nan 8.270 nan 0.000 0.452 113 F N 3.424 123.122 119.950 -0.420 0.000 2.420 113 F HA 0.439 4.965 4.527 -0.001 0.000 0.342 113 F C -0.338 175.218 175.800 -0.408 0.000 1.113 113 F CA -0.766 56.989 58.000 -0.407 0.000 1.059 113 F CB 0.831 39.724 39.000 -0.179 0.000 1.128 113 F HN 0.431 nan 8.300 nan 0.000 0.475 114 F N 1.163 121.167 119.950 0.090 0.000 2.379 114 F HA 0.421 4.947 4.527 -0.002 0.000 0.332 114 F C -0.578 175.176 175.800 -0.076 0.000 1.096 114 F CA -0.764 57.284 58.000 0.079 0.000 1.105 114 F CB 0.914 39.957 39.000 0.072 0.000 1.189 114 F HN 0.370 nan 8.300 nan 0.000 0.515 115 W N 1.455 122.920 121.300 0.274 0.000 2.819 115 W HA 0.424 5.083 4.660 -0.002 0.000 0.337 115 W C -1.088 175.586 176.519 0.258 0.000 1.077 115 W CA -0.601 56.863 57.345 0.198 0.000 1.226 115 W CB 1.396 30.879 29.460 0.039 0.000 1.419 115 W HN 0.273 nan 8.180 nan 0.000 0.502 116 D N 1.749 122.443 120.400 0.491 0.000 2.350 116 D HA 0.348 4.987 4.640 -0.002 0.000 0.245 116 D C -0.061 176.487 176.300 0.413 0.000 1.036 116 D CA -0.860 53.362 54.000 0.370 0.000 0.848 116 D CB 1.647 42.572 40.800 0.209 0.000 1.307 116 D HN 0.142 nan 8.370 nan 0.000 0.469 117 R N 0.965 121.631 120.500 0.278 0.000 2.643 117 R HA 0.287 4.626 4.340 -0.002 0.000 0.270 117 R C 0.257 176.570 176.300 0.022 0.000 1.061 117 R CA -0.134 55.980 56.100 0.023 0.000 1.107 117 R CB 0.793 31.062 30.300 -0.052 0.000 0.999 117 R HN 0.354 nan 8.270 nan 0.000 0.460 118 I N 3.474 124.010 120.570 -0.055 0.000 2.308 118 I HA 0.003 4.172 4.170 -0.002 0.000 0.293 118 I C -0.163 175.951 176.117 -0.006 0.000 1.078 118 I CA -0.069 61.227 61.300 -0.007 0.000 1.292 118 I CB 0.377 38.359 38.000 -0.029 0.000 1.423 118 I HN 0.717 nan 8.210 nan 0.000 0.493 119 N N 4.487 123.191 118.700 0.005 0.000 2.725 119 N HA -0.254 4.485 4.740 -0.002 0.000 0.251 119 N C 0.147 175.643 175.510 -0.023 0.000 1.031 119 N CA 0.999 54.047 53.050 -0.003 0.000 0.720 119 N CB -0.988 37.498 38.487 -0.002 0.000 0.930 119 N HN 0.777 nan 8.380 nan 0.000 0.543 120 D N -1.791 118.593 120.400 -0.026 0.000 2.911 120 D HA -0.290 4.349 4.640 -0.002 0.000 0.227 120 D C -0.273 175.966 176.300 -0.103 0.000 1.164 120 D CA 1.056 55.026 54.000 -0.050 0.000 0.782 120 D CB -0.817 39.958 40.800 -0.043 0.000 1.094 120 D HN 0.662 nan 8.370 nan 0.000 0.425 121 H N 0.290 119.226 119.070 -0.224 0.000 2.790 121 H HA 0.074 4.630 4.556 -0.002 0.000 0.358 121 H C 0.936 176.025 175.328 -0.398 0.000 1.103 121 H CA 0.697 56.553 56.048 -0.319 0.000 1.426 121 H CB 0.995 30.528 29.762 -0.381 0.000 1.424 121 H HN 0.062 nan 8.280 nan 0.000 0.599 122 D N 0.920 121.132 120.400 -0.315 0.000 2.178 122 D HA -0.125 4.514 4.640 -0.002 0.000 0.202 122 D C 1.006 177.253 176.300 -0.088 0.000 0.974 122 D CA 1.407 55.310 54.000 -0.163 0.000 0.841 122 D CB 0.093 40.786 40.800 -0.178 0.000 0.953 122 D HN 0.746 nan 8.370 nan 0.000 0.478 123 H N -2.587 116.502 119.070 0.032 0.000 3.038 123 H HA 0.666 5.221 4.556 -0.002 0.000 0.238 123 H C -0.925 174.196 175.328 -0.346 0.000 1.246 123 H CA -0.492 55.453 56.048 -0.172 0.000 0.966 123 H CB -0.187 29.408 29.762 -0.278 0.000 2.394 123 H HN -0.059 nan 8.280 nan 0.000 0.633 124 A N 1.377 123.695 122.820 -0.837 0.000 2.353 124 A HA 0.629 4.949 4.320 -0.002 0.000 0.299 124 A C -1.664 175.558 177.584 -0.603 0.000 1.089 124 A CA -0.470 51.203 52.037 -0.607 0.000 0.736 124 A CB 1.126 19.601 19.000 -0.876 0.000 1.195 124 A HN 0.211 nan 8.150 nan 0.000 0.447 125 F N 0.697 120.675 119.950 0.047 0.000 2.620 125 F HA 0.772 5.298 4.527 -0.002 0.000 0.320 125 F C 0.620 176.632 175.800 0.353 0.000 1.069 125 F CA -0.646 57.483 58.000 0.217 0.000 0.953 125 F CB 2.311 41.489 39.000 0.295 0.000 1.322 125 F HN 0.564 nan 8.300 nan 0.000 0.479 126 S N 0.433 116.481 115.700 0.580 0.000 2.526 126 S HA 0.741 5.210 4.470 -0.002 0.000 0.293 126 S C -0.969 173.736 174.600 0.176 0.000 1.092 126 S CA -0.952 57.453 58.200 0.343 0.000 0.980 126 S CB 2.100 65.401 63.200 0.167 0.000 1.048 126 S HN 0.680 nan 8.310 nan 0.000 0.483 127 R N 1.951 122.284 120.500 -0.278 0.000 2.442 127 R HA 0.309 4.648 4.340 -0.002 0.000 0.291 127 R C -0.448 175.663 176.300 -0.315 0.000 1.069 127 R CA 0.054 55.687 56.100 -0.778 0.000 1.022 127 R CB 0.108 29.809 30.300 -0.997 0.000 0.976 127 R HN 0.750 nan 8.270 nan 0.000 0.443 128 N N 3.521 122.084 118.700 -0.228 0.000 2.527 128 N HA 0.107 4.846 4.740 -0.002 0.000 0.236 128 N C -0.751 174.747 175.510 -0.021 0.000 0.999 128 N CA -0.124 52.904 53.050 -0.037 0.000 0.935 128 N CB 0.790 39.331 38.487 0.090 0.000 1.132 128 N HN 0.607 nan 8.380 nan 0.000 0.511 129 K N 1.198 121.573 120.400 -0.042 0.000 2.387 129 K HA 0.153 4.472 4.320 -0.002 0.000 0.198 129 K C 0.847 177.463 176.600 0.027 0.000 1.022 129 K CA -0.031 56.243 56.287 -0.022 0.000 1.128 129 K CB 0.447 32.905 32.500 -0.070 0.000 0.853 129 K HN 0.322 nan 8.250 nan 0.000 0.523 130 S N 1.571 117.300 115.700 0.048 0.000 2.515 130 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 130 S C 0.303 174.949 174.600 0.076 0.000 0.987 130 S CA 0.686 58.913 58.200 0.045 0.000 0.936 130 S CB -0.237 62.982 63.200 0.032 0.000 0.766 130 S HN 0.524 nan 8.310 nan 0.000 0.528 131 E N -1.216 119.071 120.200 0.144 0.000 2.409 131 E HA 0.543 4.892 4.350 -0.002 0.000 0.280 131 E C -1.921 174.824 176.600 0.242 0.000 1.079 131 E CA -0.973 55.539 56.400 0.187 0.000 0.840 131 E CB 1.299 31.139 29.700 0.233 0.000 1.309 131 E HN -0.116 nan 8.360 nan 0.000 0.447 132 V N 1.076 121.106 119.914 0.194 0.000 2.577 132 V HA 0.480 4.599 4.120 -0.002 0.000 0.303 132 V C -0.337 175.802 176.094 0.075 0.000 1.042 132 V CA -0.789 61.557 62.300 0.077 0.000 0.872 132 V CB 1.694 33.547 31.823 0.050 0.000 0.998 132 V HN 0.691 nan 8.190 nan 0.000 0.423 133 R N 2.740 123.193 120.500 -0.079 0.000 2.404 133 R HA 0.700 5.039 4.340 -0.002 0.000 0.291 133 R C -0.183 176.005 176.300 -0.187 0.000 1.025 133 R CA -0.064 56.007 56.100 -0.048 0.000 0.991 133 R CB 1.386 31.496 30.300 -0.317 0.000 1.053 133 R HN 0.897 nan 8.270 nan 0.000 0.479 134 T N 0.260 114.746 114.554 -0.113 0.000 2.907 134 T HA 0.818 5.167 4.350 -0.002 0.000 0.292 134 T C -0.929 173.654 174.700 -0.194 0.000 1.043 134 T CA -0.893 61.104 62.100 -0.171 0.000 1.003 134 T CB 2.001 70.784 68.868 -0.142 0.000 1.084 134 T HN 0.661 nan 8.240 nan 0.000 0.483 135 A N 1.412 124.119 122.820 -0.189 0.000 2.488 135 A HA 0.734 5.053 4.320 -0.002 0.000 0.298 135 A C -1.256 176.232 177.584 -0.159 0.000 1.044 135 A CA -0.769 51.155 52.037 -0.188 0.000 0.693 135 A CB 1.764 20.658 19.000 -0.177 0.000 1.272 135 A HN 0.987 nan 8.150 nan 0.000 0.402 136 V N 2.588 122.401 119.914 -0.168 0.000 2.623 136 V HA 0.591 4.710 4.120 -0.002 0.000 0.304 136 V C -1.052 174.983 176.094 -0.099 0.000 1.054 136 V CA -0.446 61.775 62.300 -0.132 0.000 0.882 136 V CB 1.553 33.272 31.823 -0.175 0.000 1.002 136 V HN 0.937 nan 8.190 nan 0.000 0.424 137 L N 3.999 125.221 121.223 -0.001 0.000 2.333 137 L HA 0.752 5.091 4.340 -0.002 0.000 0.280 137 L C -0.485 176.478 176.870 0.155 0.000 1.004 137 L CA 0.079 54.962 54.840 0.071 0.000 0.820 137 L CB 1.729 43.860 42.059 0.121 0.000 1.247 137 L HN 0.819 nan 8.230 nan 0.000 0.416 138 E N 4.906 125.167 120.200 0.101 0.000 2.218 138 E HA 0.521 4.870 4.350 -0.002 0.000 0.263 138 E C -1.485 175.215 176.600 0.167 0.000 0.879 138 E CA -0.486 55.977 56.400 0.104 0.000 0.762 138 E CB 1.378 31.076 29.700 -0.003 0.000 1.166 138 E HN 0.699 nan 8.360 nan 0.000 0.415 139 I N 2.721 123.454 120.570 0.271 0.000 2.412 139 I HA 0.294 4.463 4.170 -0.002 0.000 0.296 139 I C -0.346 175.863 176.117 0.154 0.000 0.987 139 I CA -0.632 60.802 61.300 0.224 0.000 1.180 139 I CB 2.039 40.214 38.000 0.291 0.000 1.340 139 I HN 0.351 nan 8.210 nan 0.000 0.455 140 S N 4.162 119.922 115.700 0.100 0.000 2.746 140 S HA 0.593 5.062 4.470 -0.002 0.000 0.273 140 S C 0.377 175.007 174.600 0.049 0.000 1.172 140 S CA 0.239 58.477 58.200 0.063 0.000 1.116 140 S CB 0.611 63.832 63.200 0.036 0.000 1.057 140 S HN 1.093 nan 8.310 nan 0.000 0.483 141 G N 4.134 112.962 108.800 0.047 0.000 2.672 141 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.332 141 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.332 141 G C 1.341 176.257 174.900 0.027 0.000 1.213 141 G CA 1.045 46.162 45.100 0.028 0.000 0.980 141 G HN 1.315 nan 8.290 nan 0.000 0.548 142 S N 0.656 116.368 115.700 0.020 0.000 2.478 142 S HA 0.168 4.637 4.470 -0.002 0.000 0.222 142 S C 0.921 175.538 174.600 0.028 0.000 1.008 142 S CA 1.406 59.616 58.200 0.018 0.000 0.928 142 S CB -0.131 63.077 63.200 0.012 0.000 0.781 142 S HN 0.677 nan 8.310 nan 0.000 0.518 143 E N 1.025 121.248 120.200 0.039 0.000 2.214 143 E HA 0.351 4.700 4.350 -0.002 0.000 0.274 143 E C -0.785 175.859 176.600 0.074 0.000 0.977 143 E CA -0.638 55.795 56.400 0.056 0.000 0.827 143 E CB 1.096 30.831 29.700 0.060 0.000 1.130 143 E HN 0.600 nan 8.360 nan 0.000 0.394 144 Q N 1.271 121.121 119.800 0.082 0.000 2.456 144 Q HA 0.789 5.128 4.340 -0.002 0.000 0.283 144 Q C -1.874 174.181 176.000 0.092 0.000 1.084 144 Q CA -1.151 54.706 55.803 0.090 0.000 0.801 144 Q CB 2.075 30.853 28.738 0.066 0.000 1.434 144 Q HN 0.424 nan 8.270 nan 0.000 0.419 145 A N 1.865 124.726 122.820 0.070 0.000 2.549 145 A HA 0.759 5.078 4.320 -0.002 0.000 0.297 145 A C -1.408 176.158 177.584 -0.030 0.000 1.061 145 A CA -0.803 51.234 52.037 0.001 0.000 0.690 145 A CB 1.532 20.468 19.000 -0.107 0.000 1.287 145 A HN 0.706 nan 8.150 nan 0.000 0.402 146 I N 1.594 122.162 120.570 -0.004 0.000 2.466 146 I HA 0.447 4.616 4.170 -0.002 0.000 0.289 146 I C -0.998 175.062 176.117 -0.095 0.000 1.026 146 I CA -0.911 60.395 61.300 0.011 0.000 1.078 146 I CB 2.098 40.213 38.000 0.191 0.000 1.249 146 I HN 0.314 nan 8.210 nan 0.000 0.429 147 V N 5.823 125.579 119.914 -0.264 0.000 2.378 147 V HA 0.638 4.757 4.120 -0.002 0.000 0.288 147 V C 0.350 176.156 176.094 -0.480 0.000 1.016 147 V CA -0.373 61.657 62.300 -0.450 0.000 0.840 147 V CB 1.466 32.957 31.823 -0.552 0.000 0.994 147 V HN 0.843 nan 8.190 nan 0.000 0.431 148 A N 3.913 126.259 122.820 -0.790 0.000 2.256 148 A HA 1.036 5.355 4.320 -0.002 0.000 0.318 148 A C 0.376 177.154 177.584 -1.343 0.000 1.103 148 A CA 0.153 51.724 52.037 -0.776 0.000 0.860 148 A CB 1.566 20.328 19.000 -0.398 0.000 1.182 148 A HN 1.250 nan 8.150 nan 0.000 0.501 149 G N -1.399 106.866 108.800 -0.892 0.000 2.548 149 G HA2 0.538 4.497 3.960 -0.002 0.000 0.301 149 G HA3 0.538 4.497 3.960 -0.002 0.000 0.301 149 G C -1.700 173.209 174.900 0.015 0.000 1.349 149 G CA -0.093 44.577 45.100 -0.716 0.000 0.792 149 G HN 1.225 nan 8.290 nan 0.000 0.481 150 I N 0.020 120.684 120.570 0.158 0.000 2.841 150 I HA 0.649 4.818 4.170 -0.002 0.000 0.298 150 I C -1.231 174.971 176.117 0.142 0.000 1.304 150 I CA -0.753 60.710 61.300 0.271 0.000 1.019 150 I CB 2.235 40.424 38.000 0.315 0.000 1.282 150 I HN 0.926 nan 8.210 nan 0.000 0.432 151 E N 4.271 124.542 120.200 0.118 0.000 2.445 151 E HA 0.529 4.878 4.350 -0.002 0.000 0.279 151 E C 0.118 176.751 176.600 0.055 0.000 1.018 151 E CA -0.519 55.918 56.400 0.061 0.000 0.816 151 E CB 1.665 31.387 29.700 0.036 0.000 1.356 151 E HN 0.956 nan 8.360 nan 0.000 0.462 152 G N 0.222 109.032 108.800 0.017 0.000 2.168 152 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 152 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 152 G C -0.268 174.631 174.900 -0.001 0.000 0.997 152 G CA 0.619 45.723 45.100 0.006 0.000 0.708 152 G HN 0.419 nan 8.290 nan 0.000 0.520 153 L N 2.384 123.599 121.223 -0.013 0.000 2.270 153 L HA 0.659 4.998 4.340 -0.002 0.000 0.286 153 L C 0.459 177.267 176.870 -0.103 0.000 1.059 153 L CA -0.411 54.407 54.840 -0.037 0.000 0.839 153 L CB 0.677 42.721 42.059 -0.026 0.000 1.221 153 L HN 0.069 nan 8.230 nan 0.000 0.431 154 T N 5.068 119.561 114.554 -0.102 0.000 2.817 154 T HA 0.601 4.950 4.350 -0.002 0.000 0.293 154 T C -0.181 174.412 174.700 -0.179 0.000 0.964 154 T CA -0.162 61.853 62.100 -0.142 0.000 1.085 154 T CB 1.026 69.833 68.868 -0.102 0.000 0.921 154 T HN 0.552 nan 8.240 nan 0.000 0.502 155 V N 1.999 121.746 119.914 -0.279 0.000 3.078 155 V HA 0.921 5.040 4.120 -0.002 0.000 0.311 155 V C -1.091 174.870 176.094 -0.221 0.000 1.138 155 V CA -1.193 60.913 62.300 -0.324 0.000 1.007 155 V CB 2.069 33.472 31.823 -0.700 0.000 1.045 155 V HN 0.857 nan 8.190 nan 0.000 0.432 156 L N 1.300 122.520 121.223 -0.004 0.000 2.549 156 L HA 0.638 4.977 4.340 -0.002 0.000 0.259 156 L C -1.202 175.740 176.870 0.120 0.000 0.934 156 L CA -0.495 54.380 54.840 0.059 0.000 0.865 156 L CB 2.172 44.148 42.059 -0.139 0.000 1.352 156 L HN 0.823 nan 8.230 nan 0.000 0.410 157 K N 2.182 122.618 120.400 0.062 0.000 2.244 157 K HA 0.352 4.671 4.320 -0.002 0.000 0.260 157 K C 0.486 177.011 176.600 -0.125 0.000 0.951 157 K CA -0.170 56.082 56.287 -0.059 0.000 0.826 157 K CB 2.014 34.402 32.500 -0.187 0.000 1.108 157 K HN 0.752 nan 8.250 nan 0.000 0.433 158 S N 0.233 115.867 115.700 -0.110 0.000 2.558 158 S HA 0.002 4.471 4.470 -0.002 0.000 0.217 158 S C 0.903 175.463 174.600 -0.068 0.000 0.975 158 S CA 0.208 58.325 58.200 -0.137 0.000 0.912 158 S CB 0.220 63.365 63.200 -0.091 0.000 0.776 158 S HN 0.665 nan 8.310 nan 0.000 0.526 159 T N -1.012 113.514 114.554 -0.048 0.000 2.653 159 T HA 0.507 4.856 4.350 -0.002 0.000 0.306 159 T C -0.013 174.670 174.700 -0.028 0.000 1.426 159 T CA 0.322 62.419 62.100 -0.004 0.000 1.008 159 T CB 0.765 69.657 68.868 0.041 0.000 1.692 159 T HN 1.090 nan 8.240 nan 0.000 0.483 160 G N 0.924 109.740 108.800 0.026 0.000 2.182 160 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.248 160 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.248 160 G C 0.004 174.760 174.900 -0.239 0.000 1.042 160 G CA 0.950 46.068 45.100 0.030 0.000 0.775 160 G HN 1.331 nan 8.290 nan 0.000 0.501 161 S N -0.453 115.124 115.700 -0.205 0.000 2.566 161 S HA 0.686 5.155 4.470 -0.002 0.000 0.273 161 S C -0.559 173.978 174.600 -0.105 0.000 1.157 161 S CA 0.304 58.361 58.200 -0.238 0.000 0.938 161 S CB 1.401 64.502 63.200 -0.166 0.000 1.087 161 S HN 0.876 nan 8.310 nan 0.000 0.474 162 E N 2.594 122.733 120.200 -0.102 0.000 2.433 162 E HA 0.736 5.085 4.350 -0.002 0.000 0.273 162 E C -1.725 174.921 176.600 0.077 0.000 0.950 162 E CA -1.022 55.400 56.400 0.038 0.000 0.796 162 E CB 1.697 31.457 29.700 0.101 0.000 1.330 162 E HN 0.384 nan 8.360 nan 0.000 0.455 163 F N 1.567 121.470 119.950 -0.079 0.000 2.839 163 F HA 0.360 4.886 4.527 -0.002 0.000 0.344 163 F C -1.834 174.071 175.800 0.175 0.000 1.242 163 F CA -0.044 57.921 58.000 -0.058 0.000 1.091 163 F CB 1.146 40.141 39.000 -0.008 0.000 1.374 163 F HN 0.779 nan 8.300 nan 0.000 0.553 164 H N 2.011 120.992 119.070 -0.147 0.000 2.932 164 H HA 0.675 5.230 4.556 -0.002 0.000 0.307 164 H C 0.403 175.582 175.328 -0.248 0.000 1.391 164 H CA -1.449 54.512 56.048 -0.145 0.000 1.130 164 H CB 1.250 30.968 29.762 -0.072 0.000 1.836 164 H HN 0.905 nan 8.280 nan 0.000 0.522 165 G N -0.625 108.079 108.800 -0.160 0.000 2.179 165 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 165 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 165 G C 0.044 174.825 174.900 -0.198 0.000 0.977 165 G CA 0.273 45.288 45.100 -0.143 0.000 0.641 165 G HN 0.879 nan 8.290 nan 0.000 0.533 166 F N 0.378 120.187 119.950 -0.235 0.000 2.410 166 F HA 0.724 5.250 4.527 -0.002 0.000 0.334 166 F C -1.288 174.473 175.800 -0.065 0.000 1.134 166 F CA -3.197 54.698 58.000 -0.175 0.000 1.227 166 F CB -0.769 38.079 39.000 -0.254 0.000 1.194 166 F HN -0.037 nan 8.300 nan 0.000 0.571 167 P HA 0.193 nan 4.420 nan 0.000 0.268 167 P C -1.098 176.274 177.300 0.121 0.000 1.208 167 P CA -0.257 62.895 63.100 0.087 0.000 0.777 167 P CB 0.442 32.211 31.700 0.114 0.000 0.875 168 R N 1.916 122.441 120.500 0.042 0.000 2.412 168 R HA 0.264 4.603 4.340 -0.002 0.000 0.304 168 R C -0.294 176.034 176.300 0.047 0.000 1.066 168 R CA -0.665 55.469 56.100 0.056 0.000 0.923 168 R CB 0.960 31.245 30.300 -0.025 0.000 1.156 168 R HN 0.549 nan 8.270 nan 0.000 0.513 169 D N 1.274 121.721 120.400 0.079 0.000 2.567 169 D HA 0.042 4.681 4.640 -0.002 0.000 0.275 169 D C 0.782 177.071 176.300 -0.019 0.000 1.195 169 D CA -0.841 53.183 54.000 0.041 0.000 1.087 169 D CB 0.672 41.527 40.800 0.091 0.000 1.165 169 D HN 0.297 nan 8.370 nan 0.000 0.609 170 K N -1.308 119.006 120.400 -0.143 0.000 2.504 170 K HA -0.094 4.226 4.320 -0.002 0.000 0.195 170 K C 0.256 176.625 176.600 -0.384 0.000 1.036 170 K CA 0.871 56.979 56.287 -0.299 0.000 0.984 170 K CB -0.374 31.864 32.500 -0.437 0.000 0.788 170 K HN 0.341 nan 8.250 nan 0.000 0.488 171 Y N 1.141 121.466 120.300 0.042 0.000 2.555 171 Y HA 0.230 4.780 4.550 -0.002 0.000 0.259 171 Y C -0.147 175.791 175.900 0.062 0.000 1.179 171 Y CA -0.488 57.638 58.100 0.044 0.000 1.230 171 Y CB 0.796 39.279 38.460 0.038 0.000 1.146 171 Y HN -0.107 nan 8.280 nan 0.000 0.526 172 T N 0.324 114.981 114.554 0.172 0.000 2.744 172 T HA 0.277 4.626 4.350 -0.002 0.000 0.291 172 T C 1.067 175.859 174.700 0.153 0.000 0.957 172 T CA 0.002 62.213 62.100 0.185 0.000 1.002 172 T CB 1.127 70.120 68.868 0.209 0.000 0.919 172 T HN 0.392 nan 8.240 nan 0.000 0.468 173 T N 0.344 114.996 114.554 0.163 0.000 2.986 173 T HA 0.212 4.561 4.350 -0.002 0.000 0.264 173 T C 0.501 175.303 174.700 0.170 0.000 0.964 173 T CA -0.480 61.700 62.100 0.133 0.000 0.895 173 T CB -0.094 68.831 68.868 0.095 0.000 1.163 173 T HN 0.318 nan 8.240 nan 0.000 0.517 174 L N 3.691 125.053 121.223 0.231 0.000 2.559 174 L HA 0.300 4.639 4.340 -0.002 0.000 0.274 174 L C -0.129 176.975 176.870 0.390 0.000 1.205 174 L CA 0.302 55.308 54.840 0.277 0.000 0.907 174 L CB 0.168 42.358 42.059 0.219 0.000 1.153 174 L HN 0.177 nan 8.230 nan 0.000 0.490 175 Q N 4.385 124.364 119.800 0.299 0.000 2.259 175 Q HA 0.247 4.586 4.340 -0.002 0.000 0.249 175 Q C -0.294 175.915 176.000 0.348 0.000 0.914 175 Q CA -0.208 55.749 55.803 0.256 0.000 0.904 175 Q CB 0.969 29.807 28.738 0.167 0.000 1.213 175 Q HN 0.654 nan 8.270 nan 0.000 0.428 176 E N 0.608 120.961 120.200 0.255 0.000 2.408 176 E HA 0.251 4.600 4.350 -0.002 0.000 0.259 176 E C -0.210 176.543 176.600 0.256 0.000 1.110 176 E CA 0.194 56.764 56.400 0.284 0.000 0.929 176 E CB 0.767 30.512 29.700 0.075 0.000 0.971 176 E HN 0.413 nan 8.360 nan 0.000 0.438 177 T N -0.858 113.880 114.554 0.308 0.000 2.840 177 T HA 0.245 4.594 4.350 -0.002 0.000 0.317 177 T C -0.125 174.754 174.700 0.298 0.000 1.401 177 T CA -0.374 61.877 62.100 0.253 0.000 1.028 177 T CB 1.460 70.470 68.868 0.236 0.000 1.317 177 T HN 0.554 nan 8.240 nan 0.000 0.495 178 T N -0.678 114.015 114.554 0.230 0.000 3.091 178 T HA 0.384 4.733 4.350 -0.002 0.000 0.277 178 T C -0.307 174.500 174.700 0.178 0.000 0.996 178 T CA -0.203 62.040 62.100 0.239 0.000 0.897 178 T CB 0.133 69.121 68.868 0.200 0.000 1.109 178 T HN 0.457 nan 8.240 nan 0.000 0.534 179 D N 1.411 121.906 120.400 0.159 0.000 2.470 179 D HA 0.351 4.990 4.640 -0.002 0.000 0.233 179 D C -0.577 175.815 176.300 0.152 0.000 1.372 179 D CA -0.432 53.651 54.000 0.138 0.000 0.994 179 D CB 1.615 42.495 40.800 0.133 0.000 1.377 179 D HN 0.649 nan 8.370 nan 0.000 0.586 180 R N 2.070 122.643 120.500 0.120 0.000 2.766 180 R HA 0.631 4.970 4.340 -0.002 0.000 0.270 180 R C -0.837 175.480 176.300 0.028 0.000 1.035 180 R CA -0.923 55.258 56.100 0.135 0.000 0.911 180 R CB 0.889 31.264 30.300 0.125 0.000 1.243 180 R HN 0.145 nan 8.270 nan 0.000 0.460 181 I N 1.215 121.759 120.570 -0.043 0.000 2.499 181 I HA 0.264 4.434 4.170 -0.002 0.000 0.296 181 I C -0.747 175.274 176.117 -0.161 0.000 0.992 181 I CA -1.102 60.066 61.300 -0.221 0.000 1.297 181 I CB 1.670 39.352 38.000 -0.530 0.000 1.410 181 I HN 0.420 nan 8.210 nan 0.000 0.507 182 L N 6.755 127.885 121.223 -0.155 0.000 2.377 182 L HA 0.698 5.037 4.340 -0.002 0.000 0.270 182 L C -0.627 176.241 176.870 -0.004 0.000 0.991 182 L CA -0.109 54.686 54.840 -0.074 0.000 0.851 182 L CB 1.050 43.065 42.059 -0.074 0.000 1.218 182 L HN 0.615 nan 8.230 nan 0.000 0.420 183 A N 3.103 125.878 122.820 -0.075 0.000 2.365 183 A HA 0.917 5.236 4.320 -0.002 0.000 0.318 183 A C -0.458 177.073 177.584 -0.089 0.000 1.091 183 A CA -0.293 51.685 52.037 -0.097 0.000 0.763 183 A CB 1.772 20.640 19.000 -0.220 0.000 1.248 183 A HN 0.661 nan 8.150 nan 0.000 0.442 184 T N 0.074 114.537 114.554 -0.151 0.000 2.769 184 T HA 0.488 4.837 4.350 -0.002 0.000 0.306 184 T C -2.181 172.391 174.700 -0.214 0.000 1.400 184 T CA -0.562 61.437 62.100 -0.169 0.000 1.007 184 T CB 1.452 70.241 68.868 -0.132 0.000 1.392 184 T HN 0.546 nan 8.240 nan 0.000 0.500 185 D N 2.011 122.307 120.400 -0.173 0.000 2.381 185 D HA 0.405 5.044 4.640 -0.002 0.000 0.235 185 D C -0.186 176.037 176.300 -0.129 0.000 1.068 185 D CA -0.143 53.766 54.000 -0.152 0.000 0.832 185 D CB 1.747 42.471 40.800 -0.127 0.000 1.101 185 D HN 0.327 nan 8.370 nan 0.000 0.515 186 V N 2.353 122.182 119.914 -0.143 0.000 2.421 186 V HA 0.103 4.222 4.120 -0.002 0.000 0.271 186 V C 0.531 176.609 176.094 -0.027 0.000 1.031 186 V CA 0.385 62.626 62.300 -0.098 0.000 1.032 186 V CB 0.331 32.083 31.823 -0.118 0.000 1.009 186 V HN 0.417 nan 8.190 nan 0.000 0.477 187 S N 4.249 119.945 115.700 -0.006 0.000 2.733 187 S HA 0.799 5.268 4.470 -0.002 0.000 0.307 187 S C -0.090 174.543 174.600 0.055 0.000 1.127 187 S CA -0.328 57.887 58.200 0.025 0.000 1.097 187 S CB 1.438 64.643 63.200 0.009 0.000 1.003 187 S HN 1.018 nan 8.310 nan 0.000 0.477 188 A N 3.857 126.743 122.820 0.110 0.000 2.515 188 A HA 0.889 5.208 4.320 -0.002 0.000 0.298 188 A C -0.795 176.896 177.584 0.178 0.000 1.059 188 A CA -0.905 51.238 52.037 0.177 0.000 0.698 188 A CB 1.423 20.575 19.000 0.253 0.000 1.289 188 A HN 0.702 nan 8.150 nan 0.000 0.404 189 R N 0.638 121.240 120.500 0.168 0.000 2.533 189 R HA 0.493 4.832 4.340 -0.002 0.000 0.288 189 R C -1.793 174.637 176.300 0.217 0.000 1.039 189 R CA -0.262 55.831 56.100 -0.011 0.000 0.909 189 R CB 1.717 32.078 30.300 0.102 0.000 1.195 189 R HN 0.822 nan 8.270 nan 0.000 0.438 190 W N 1.659 122.991 121.300 0.053 0.000 2.632 190 W HA 0.599 5.258 4.660 -0.002 0.000 0.328 190 W C -0.516 175.909 176.519 -0.155 0.000 1.044 190 W CA -1.315 56.025 57.345 -0.007 0.000 1.225 190 W CB 0.788 30.171 29.460 -0.128 0.000 1.396 190 W HN 0.253 nan 8.180 nan 0.000 0.499 191 R N 2.794 123.366 120.500 0.120 0.000 2.297 191 R HA 0.326 4.665 4.340 -0.002 0.000 0.308 191 R C -1.075 175.222 176.300 -0.006 0.000 1.029 191 R CA -0.604 55.449 56.100 -0.080 0.000 0.929 191 R CB 0.510 30.803 30.300 -0.012 0.000 1.046 191 R HN 0.642 nan 8.270 nan 0.000 0.461 192 Y N 2.154 122.519 120.300 0.109 0.000 2.307 192 Y HA 0.084 4.633 4.550 -0.001 0.000 0.324 192 Y C 1.291 177.237 175.900 0.076 0.000 1.238 192 Y CA -0.506 57.682 58.100 0.147 0.000 1.280 192 Y CB 1.172 39.749 38.460 0.194 0.000 1.248 192 Y HN 0.662 nan 8.280 nan 0.000 0.508 193 N N -0.646 118.217 118.700 0.271 0.000 2.235 193 N HA 0.075 4.814 4.740 -0.002 0.000 0.209 193 N C -0.299 175.290 175.510 0.132 0.000 1.122 193 N CA 0.101 53.248 53.050 0.163 0.000 0.845 193 N CB 0.791 39.363 38.487 0.141 0.000 1.004 193 N HN 0.515 nan 8.380 nan 0.000 0.499 194 T N -0.723 113.916 114.554 0.142 0.000 2.977 194 T HA 0.117 4.466 4.350 -0.002 0.000 0.345 194 T C 0.528 175.260 174.700 0.054 0.000 1.562 194 T CA -0.631 61.514 62.100 0.074 0.000 1.090 194 T CB 1.506 70.390 68.868 0.026 0.000 1.383 194 T HN -0.020 nan 8.240 nan 0.000 0.484 195 V N 0.869 120.819 119.914 0.061 0.000 3.129 195 V HA 0.425 4.544 4.120 -0.002 0.000 0.259 195 V C 1.037 177.113 176.094 -0.031 0.000 1.116 195 V CA 0.920 63.291 62.300 0.118 0.000 1.127 195 V CB -0.553 31.352 31.823 0.138 0.000 0.742 195 V HN 0.715 nan 8.190 nan 0.000 0.474 196 E N 1.412 121.555 120.200 -0.095 0.000 1.999 196 E HA 0.396 4.745 4.350 -0.002 0.000 0.296 196 E C -0.674 175.738 176.600 -0.313 0.000 1.187 196 E CA 0.140 56.445 56.400 -0.158 0.000 1.229 196 E CB -0.132 29.517 29.700 -0.085 0.000 1.131 196 E HN 0.549 nan 8.360 nan 0.000 0.478 197 V N 1.524 121.051 119.914 -0.645 0.000 2.789 197 V HA 0.160 4.279 4.120 -0.002 0.000 0.311 197 V C -0.128 175.386 176.094 -0.967 0.000 1.073 197 V CA -1.126 60.657 62.300 -0.863 0.000 0.921 197 V CB 2.217 33.279 31.823 -1.267 0.000 1.009 197 V HN 0.229 nan 8.190 nan 0.000 0.426 198 D N 3.019 123.123 120.400 -0.494 0.000 2.551 198 D HA 0.144 4.783 4.640 -0.002 0.000 0.223 198 D C 0.985 177.180 176.300 -0.174 0.000 1.144 198 D CA -0.104 53.742 54.000 -0.257 0.000 1.025 198 D CB 0.026 40.769 40.800 -0.096 0.000 1.085 198 D HN 0.366 nan 8.370 nan 0.000 0.506 199 F N 1.022 120.974 119.950 0.004 0.000 2.111 199 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 199 F C 2.065 177.979 175.800 0.191 0.000 1.088 199 F CA 1.211 59.266 58.000 0.091 0.000 1.243 199 F CB -0.428 38.622 39.000 0.083 0.000 0.996 199 F HN 0.267 nan 8.300 nan 0.000 0.483 200 D N -0.230 120.359 120.400 0.315 0.000 2.097 200 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 200 D C 2.357 178.803 176.300 0.244 0.000 0.984 200 D CA 1.476 55.635 54.000 0.265 0.000 0.826 200 D CB -0.677 40.235 40.800 0.188 0.000 0.973 200 D HN 0.208 nan 8.370 nan 0.000 0.460 201 A N 0.326 123.243 122.820 0.162 0.000 1.902 201 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 201 A C 2.471 180.135 177.584 0.133 0.000 1.181 201 A CA 1.272 53.384 52.037 0.125 0.000 0.623 201 A CB -0.738 18.308 19.000 0.077 0.000 0.818 201 A HN 0.146 nan 8.150 nan 0.000 0.443 202 V N -1.381 118.612 119.914 0.133 0.000 2.295 202 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 202 V C 2.346 178.465 176.094 0.041 0.000 1.049 202 V CA 2.101 64.416 62.300 0.026 0.000 1.024 202 V CB -1.107 30.771 31.823 0.093 0.000 0.648 202 V HN 0.718 nan 8.190 nan 0.000 0.447 203 Y N 1.516 121.933 120.300 0.194 0.000 2.114 203 Y HA -0.302 4.246 4.550 -0.002 0.000 0.282 203 Y C 2.398 178.355 175.900 0.095 0.000 1.165 203 Y CA 1.959 60.218 58.100 0.265 0.000 1.148 203 Y CB -0.578 38.108 38.460 0.377 0.000 0.972 203 Y HN 0.149 nan 8.280 nan 0.000 0.504 204 A N -0.807 122.130 122.820 0.194 0.000 1.883 204 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 204 A C 2.504 180.050 177.584 -0.063 0.000 1.186 204 A CA 2.163 54.230 52.037 0.050 0.000 0.624 204 A CB -1.516 17.550 19.000 0.110 0.000 0.822 204 A HN 0.552 nan 8.150 nan 0.000 0.444 205 S N -0.767 114.919 115.700 -0.023 0.000 2.356 205 S HA -0.130 4.339 4.470 -0.002 0.000 0.223 205 S C 1.938 176.482 174.600 -0.094 0.000 1.032 205 S CA 1.651 59.854 58.200 0.004 0.000 1.005 205 S CB -0.589 62.730 63.200 0.198 0.000 0.867 205 S HN 0.293 nan 8.310 nan 0.000 0.449 206 V N 2.723 122.456 119.914 -0.301 0.000 2.287 206 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 206 V C 2.747 178.615 176.094 -0.376 0.000 1.053 206 V CA 2.408 64.413 62.300 -0.492 0.000 1.027 206 V CB -0.874 30.286 31.823 -1.104 0.000 0.646 206 V HN 0.545 nan 8.190 nan 0.000 0.447 207 R N 0.189 120.448 120.500 -0.401 0.000 2.096 207 R HA -0.184 4.155 4.340 -0.002 0.000 0.240 207 R C 2.331 178.527 176.300 -0.173 0.000 1.139 207 R CA 2.144 58.060 56.100 -0.306 0.000 0.952 207 R CB -0.899 29.167 30.300 -0.391 0.000 0.854 207 R HN 0.534 nan 8.270 nan 0.000 0.436 208 G N 1.023 109.741 108.800 -0.138 0.000 2.418 208 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 208 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 208 G C 1.525 176.388 174.900 -0.062 0.000 1.158 208 G CA 0.804 45.858 45.100 -0.077 0.000 0.771 208 G HN 0.265 nan 8.290 nan 0.000 0.545 209 L N -0.115 121.062 121.223 -0.076 0.000 2.046 209 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 209 L C 2.944 179.782 176.870 -0.053 0.000 1.077 209 L CA 0.567 55.370 54.840 -0.061 0.000 0.747 209 L CB -0.400 41.618 42.059 -0.068 0.000 0.896 209 L HN 0.203 nan 8.230 nan 0.000 0.432 210 L N -0.936 120.239 121.223 -0.080 0.000 1.994 210 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 210 L C 2.589 179.467 176.870 0.013 0.000 1.071 210 L CA 0.948 55.761 54.840 -0.044 0.000 0.745 210 L CB -0.579 41.435 42.059 -0.075 0.000 0.892 210 L HN 0.252 nan 8.230 nan 0.000 0.431 211 L N 0.297 121.515 121.223 -0.010 0.000 1.989 211 L HA -0.263 4.077 4.340 -0.002 0.000 0.211 211 L C 2.597 179.523 176.870 0.093 0.000 1.071 211 L CA 1.881 56.743 54.840 0.037 0.000 0.749 211 L CB -1.225 40.833 42.059 -0.002 0.000 0.890 211 L HN 0.367 nan 8.230 nan 0.000 0.431 212 K N -0.189 120.234 120.400 0.039 0.000 2.009 212 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 212 K C 2.101 178.724 176.600 0.038 0.000 1.049 212 K CA 1.761 58.066 56.287 0.031 0.000 0.929 212 K CB -0.017 32.484 32.500 0.002 0.000 0.714 212 K HN 0.238 nan 8.250 nan 0.000 0.440 213 A N 0.788 123.630 122.820 0.037 0.000 1.883 213 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 213 A C 2.055 179.667 177.584 0.047 0.000 1.186 213 A CA 1.649 53.704 52.037 0.030 0.000 0.624 213 A CB -0.934 18.077 19.000 0.020 0.000 0.822 213 A HN 0.572 nan 8.150 nan 0.000 0.444 214 F N 0.871 120.800 119.950 -0.034 0.000 2.134 214 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 214 F C 2.409 178.189 175.800 -0.033 0.000 1.097 214 F CA 1.414 59.392 58.000 -0.036 0.000 1.264 214 F CB -0.271 38.703 39.000 -0.044 0.000 1.001 214 F HN 0.237 nan 8.300 nan 0.000 0.479 215 A N -0.098 122.728 122.820 0.010 0.000 1.930 215 A HA -0.071 4.249 4.320 -0.002 0.000 0.215 215 A C 2.032 179.555 177.584 -0.102 0.000 1.176 215 A CA 1.439 53.437 52.037 -0.066 0.000 0.632 215 A CB -0.596 18.446 19.000 0.070 0.000 0.819 215 A HN 0.552 nan 8.150 nan 0.000 0.445 216 E N -0.355 119.810 120.200 -0.058 0.000 2.385 216 E HA 0.020 4.369 4.350 -0.002 0.000 0.194 216 E C -0.218 176.361 176.600 -0.035 0.000 1.013 216 E CA 0.227 56.605 56.400 -0.036 0.000 0.866 216 E CB 0.008 29.701 29.700 -0.013 0.000 0.832 216 E HN 0.343 nan 8.360 nan 0.000 0.500 217 T N 1.463 115.976 114.554 -0.068 0.000 2.737 217 T HA 0.036 4.385 4.350 -0.002 0.000 0.296 217 T C -0.388 174.279 174.700 -0.056 0.000 0.922 217 T CA -0.151 61.923 62.100 -0.043 0.000 1.079 217 T CB 0.230 69.068 68.868 -0.050 0.000 0.892 217 T HN 0.115 nan 8.240 nan 0.000 0.514 218 H N 2.908 121.940 119.070 -0.064 0.000 3.145 218 H HA 0.274 4.829 4.556 -0.002 0.000 0.263 218 H C 0.461 175.759 175.328 -0.050 0.000 1.057 218 H CA 0.159 56.174 56.048 -0.056 0.000 1.477 218 H CB 0.123 29.871 29.762 -0.023 0.000 1.529 218 H HN 0.478 nan 8.280 nan 0.000 0.508 219 S N 4.489 119.942 115.700 -0.413 0.000 2.528 219 S HA 0.158 4.627 4.470 -0.002 0.000 0.277 219 S C 1.025 175.463 174.600 -0.270 0.000 1.297 219 S CA -0.666 57.365 58.200 -0.280 0.000 1.052 219 S CB 0.223 63.277 63.200 -0.243 0.000 0.917 219 S HN 0.793 nan 8.310 nan 0.000 0.492 220 L N 3.612 124.765 121.223 -0.115 0.000 2.766 220 L HA 0.532 4.872 4.340 -0.002 0.000 0.242 220 L C 0.460 177.348 176.870 0.030 0.000 1.136 220 L CA -0.052 54.741 54.840 -0.078 0.000 0.933 220 L CB 0.197 42.234 42.059 -0.037 0.000 1.241 220 L HN 0.753 nan 8.230 nan 0.000 0.522 221 A N -0.614 122.228 122.820 0.037 0.000 2.592 221 A HA 0.223 4.542 4.320 -0.002 0.000 0.300 221 A C -0.084 177.500 177.584 -0.000 0.000 0.994 221 A CA -0.623 51.466 52.037 0.087 0.000 0.707 221 A CB 0.338 19.451 19.000 0.188 0.000 1.273 221 A HN -0.035 nan 8.150 nan 0.000 0.413 222 L N 0.358 121.551 121.223 -0.050 0.000 2.131 222 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 222 L C 2.426 179.307 176.870 0.018 0.000 1.092 222 L CA 2.193 57.019 54.840 -0.024 0.000 0.759 222 L CB -0.136 41.891 42.059 -0.054 0.000 0.903 222 L HN 1.038 nan 8.230 nan 0.000 0.435 223 Q N -0.657 119.155 119.800 0.020 0.000 2.135 223 Q HA -0.295 4.044 4.340 -0.002 0.000 0.204 223 Q C 2.098 178.146 176.000 0.079 0.000 0.981 223 Q CA 1.898 57.729 55.803 0.047 0.000 0.856 223 Q CB -0.200 28.565 28.738 0.044 0.000 0.902 223 Q HN 0.513 nan 8.270 nan 0.000 0.425 224 Q N -0.511 119.328 119.800 0.065 0.000 2.046 224 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 224 Q C 1.721 177.788 176.000 0.112 0.000 0.975 224 Q CA 1.719 57.572 55.803 0.082 0.000 0.836 224 Q CB 0.064 28.828 28.738 0.043 0.000 0.896 224 Q HN 0.398 nan 8.270 nan 0.000 0.428 225 T N 1.431 116.020 114.554 0.059 0.000 2.684 225 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 225 T C 1.729 176.487 174.700 0.095 0.000 1.036 225 T CA 1.643 63.772 62.100 0.049 0.000 1.148 225 T CB -0.261 68.614 68.868 0.011 0.000 0.863 225 T HN 0.365 nan 8.240 nan 0.000 0.436 226 M N -0.109 119.554 119.600 0.105 0.000 2.108 226 M HA -0.163 4.316 4.480 -0.002 0.000 0.261 226 M C 2.152 178.505 176.300 0.089 0.000 1.066 226 M CA 1.697 57.053 55.300 0.093 0.000 1.107 226 M CB -0.290 32.357 32.600 0.079 0.000 1.356 226 M HN 0.322 nan 8.290 nan 0.000 0.406 227 Y N 1.414 121.724 120.300 0.017 0.000 2.128 227 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 227 Y C 2.195 178.103 175.900 0.014 0.000 1.154 227 Y CA 2.129 60.237 58.100 0.013 0.000 1.149 227 Y CB -0.291 38.176 38.460 0.012 0.000 0.976 227 Y HN 0.291 nan 8.280 nan 0.000 0.505 228 E N 0.002 120.233 120.200 0.051 0.000 2.118 228 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 228 E C 2.238 178.791 176.600 -0.079 0.000 0.992 228 E CA 1.720 58.103 56.400 -0.027 0.000 0.804 228 E CB -0.460 29.269 29.700 0.048 0.000 0.741 228 E HN 0.618 nan 8.360 nan 0.000 0.458 229 M N -0.187 119.393 119.600 -0.034 0.000 2.067 229 M HA -0.083 4.396 4.480 -0.002 0.000 0.260 229 M C 2.406 178.655 176.300 -0.085 0.000 1.069 229 M CA 1.883 57.165 55.300 -0.030 0.000 1.117 229 M CB -0.610 32.004 32.600 0.023 0.000 1.334 229 M HN 0.147 nan 8.290 nan 0.000 0.407 230 G N -0.327 108.405 108.800 -0.114 0.000 2.432 230 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 230 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 230 G C 1.605 176.386 174.900 -0.198 0.000 1.135 230 G CA 0.832 45.850 45.100 -0.137 0.000 0.767 230 G HN 0.376 nan 8.290 nan 0.000 0.550 231 R N 0.396 120.706 120.500 -0.317 0.000 2.075 231 R HA 0.040 4.379 4.340 -0.002 0.000 0.232 231 R C 2.893 179.100 176.300 -0.155 0.000 1.126 231 R CA 1.348 57.267 56.100 -0.300 0.000 0.963 231 R CB -0.352 29.708 30.300 -0.400 0.000 0.858 231 R HN 0.281 nan 8.270 nan 0.000 0.435 232 A N 0.102 122.848 122.820 -0.122 0.000 1.972 232 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 232 A C 2.184 179.724 177.584 -0.074 0.000 1.169 232 A CA 1.514 53.501 52.037 -0.084 0.000 0.635 232 A CB -0.345 18.615 19.000 -0.066 0.000 0.810 232 A HN 0.235 nan 8.150 nan 0.000 0.446 233 V N 0.410 120.278 119.914 -0.076 0.000 2.323 233 V HA -0.181 3.938 4.120 -0.002 0.000 0.244 233 V C 2.428 178.523 176.094 0.001 0.000 1.041 233 V CA 1.482 63.757 62.300 -0.042 0.000 1.025 233 V CB -0.586 31.158 31.823 -0.132 0.000 0.656 233 V HN 0.492 nan 8.190 nan 0.000 0.451 234 I N 0.387 120.938 120.570 -0.032 0.000 2.163 234 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 234 I C 2.517 178.626 176.117 -0.012 0.000 1.085 234 I CA 1.785 63.081 61.300 -0.006 0.000 1.347 234 I CB -1.296 36.689 38.000 -0.025 0.000 1.044 234 I HN 0.458 nan 8.210 nan 0.000 0.408 235 E N 0.070 120.243 120.200 -0.044 0.000 2.204 235 E HA -0.166 4.184 4.350 -0.002 0.000 0.195 235 E C 1.997 178.546 176.600 -0.084 0.000 0.990 235 E CA 1.657 58.026 56.400 -0.052 0.000 0.821 235 E CB -0.023 29.643 29.700 -0.056 0.000 0.750 235 E HN 0.480 nan 8.360 nan 0.000 0.477 236 T N -0.810 113.668 114.554 -0.127 0.000 3.009 236 T HA -0.004 4.345 4.350 -0.002 0.000 0.258 236 T C -0.049 174.368 174.700 -0.471 0.000 1.063 236 T CA 0.619 62.539 62.100 -0.300 0.000 1.139 236 T CB 0.040 68.676 68.868 -0.387 0.000 0.890 236 T HN 0.137 nan 8.240 nan 0.000 0.471 237 H N 0.502 119.547 119.070 -0.041 0.000 2.685 237 H HA 0.310 4.865 4.556 -0.002 0.000 0.307 237 H C -2.087 173.256 175.328 0.025 0.000 1.017 237 H CA -2.028 54.015 56.048 -0.010 0.000 1.237 237 H CB 1.541 31.297 29.762 -0.011 0.000 1.409 237 H HN -0.039 nan 8.280 nan 0.000 0.488 238 P HA -0.175 nan 4.420 nan 0.000 0.222 238 P C 1.202 178.576 177.300 0.123 0.000 1.147 238 P CA 0.910 64.059 63.100 0.083 0.000 0.790 238 P CB 0.457 32.183 31.700 0.044 0.000 0.780 239 E N -0.405 119.895 120.200 0.166 0.000 2.482 239 E HA -0.040 4.309 4.350 -0.002 0.000 0.196 239 E C 0.481 177.276 176.600 0.325 0.000 1.047 239 E CA 0.452 56.973 56.400 0.201 0.000 0.869 239 E CB -0.367 29.420 29.700 0.145 0.000 0.836 239 E HN 0.321 nan 8.360 nan 0.000 0.520 240 I N 2.226 122.964 120.570 0.280 0.000 2.330 240 I HA 0.097 4.266 4.170 -0.002 0.000 0.289 240 I C 0.297 176.519 176.117 0.175 0.000 1.001 240 I CA -0.518 60.931 61.300 0.249 0.000 1.193 240 I CB 1.433 39.539 38.000 0.177 0.000 1.345 240 I HN -0.265 nan 8.210 nan 0.000 0.461 241 D N 4.263 124.767 120.400 0.173 0.000 2.162 241 D HA -0.017 4.622 4.640 -0.002 0.000 0.205 241 D C 0.329 176.714 176.300 0.142 0.000 0.964 241 D CA 1.230 55.319 54.000 0.147 0.000 0.847 241 D CB 0.480 41.371 40.800 0.151 0.000 0.988 241 D HN 0.719 nan 8.370 nan 0.000 0.480 242 E N -0.709 119.597 120.200 0.176 0.000 2.412 242 E HA 0.510 4.859 4.350 -0.002 0.000 0.279 242 E C -1.208 175.513 176.600 0.201 0.000 0.984 242 E CA -0.883 55.612 56.400 0.159 0.000 0.788 242 E CB 2.180 31.978 29.700 0.162 0.000 1.277 242 E HN -0.030 nan 8.360 nan 0.000 0.455 243 I N 0.872 121.517 120.570 0.124 0.000 2.534 243 I HA 0.414 4.584 4.170 -0.002 0.000 0.288 243 I C -1.635 174.499 176.117 0.027 0.000 1.077 243 I CA -0.694 60.702 61.300 0.160 0.000 1.051 243 I CB 1.447 39.534 38.000 0.145 0.000 1.234 243 I HN 0.502 nan 8.210 nan 0.000 0.425 244 K N 8.141 128.527 120.400 -0.024 0.000 2.182 244 K HA 0.694 5.014 4.320 -0.002 0.000 0.262 244 K C -1.185 175.397 176.600 -0.031 0.000 0.957 244 K CA -0.662 55.537 56.287 -0.147 0.000 0.842 244 K CB 2.269 34.505 32.500 -0.440 0.000 1.099 244 K HN 0.560 nan 8.250 nan 0.000 0.438 245 M N 0.869 120.451 119.600 -0.031 0.000 2.518 245 M HA 0.267 4.746 4.480 -0.002 0.000 0.300 245 M C -0.852 175.441 176.300 -0.010 0.000 1.175 245 M CA -0.732 54.570 55.300 0.004 0.000 0.890 245 M CB 2.540 35.152 32.600 0.020 0.000 1.710 245 M HN 0.452 nan 8.290 nan 0.000 0.453 246 S N 3.393 119.092 115.700 -0.001 0.000 2.756 246 S HA 0.707 5.176 4.470 -0.002 0.000 0.303 246 S C -1.502 173.097 174.600 -0.001 0.000 1.135 246 S CA -0.674 57.526 58.200 -0.000 0.000 1.066 246 S CB 0.446 63.649 63.200 0.005 0.000 1.008 246 S HN 0.658 nan 8.310 nan 0.000 0.482 247 L N 6.927 128.150 121.223 0.000 0.000 2.343 247 L HA 0.571 4.910 4.340 -0.002 0.000 0.278 247 L C -2.355 174.512 176.870 -0.004 0.000 0.996 247 L CA -2.119 52.713 54.840 -0.014 0.000 0.831 247 L CB 2.257 44.310 42.059 -0.010 0.000 1.232 247 L HN 0.452 nan 8.230 nan 0.000 0.413 248 P HA 0.100 nan 4.420 nan 0.000 0.285 248 P C -0.980 176.277 177.300 -0.070 0.000 1.259 248 P CA -0.530 62.587 63.100 0.027 0.000 0.794 248 P CB 1.390 33.047 31.700 -0.071 0.000 0.940 249 N N 3.398 122.035 118.700 -0.105 0.000 2.719 249 N HA 0.045 4.784 4.740 -0.002 0.000 0.243 249 N C -0.254 174.973 175.510 -0.472 0.000 1.104 249 N CA -0.114 52.788 53.050 -0.246 0.000 0.981 249 N CB -0.129 38.211 38.487 -0.245 0.000 1.290 249 N HN 0.149 nan 8.380 nan 0.000 0.513 250 K N 3.148 123.375 120.400 -0.289 0.000 2.237 250 K HA 0.031 4.350 4.320 -0.002 0.000 0.283 250 K C -0.388 176.103 176.600 -0.182 0.000 1.080 250 K CA -0.219 55.915 56.287 -0.255 0.000 0.965 250 K CB -0.180 32.243 32.500 -0.128 0.000 1.098 250 K HN 0.568 nan 8.250 nan 0.000 0.434 251 H N 1.751 120.734 119.070 -0.146 0.000 3.004 251 H HA -0.006 4.549 4.556 -0.001 0.000 0.316 251 H C -0.406 174.637 175.328 -0.474 0.000 1.014 251 H CA 0.197 56.023 56.048 -0.371 0.000 1.454 251 H CB 0.233 29.603 29.762 -0.653 0.000 1.472 251 H HN 0.392 nan 8.280 nan 0.000 0.571 252 H N 3.252 122.127 119.070 -0.325 0.000 2.786 252 H HA 0.174 4.729 4.556 -0.001 0.000 0.284 252 H C -0.880 174.460 175.328 0.020 0.000 1.104 252 H CA -0.645 55.317 56.048 -0.143 0.000 1.339 252 H CB -0.138 29.523 29.762 -0.169 0.000 1.427 252 H HN 0.462 nan 8.280 nan 0.000 0.497 253 F N 2.552 122.678 119.950 0.294 0.000 2.445 253 F HA 0.083 4.609 4.527 -0.001 0.000 0.359 253 F C 0.497 176.471 175.800 0.291 0.000 1.101 253 F CA -0.804 57.372 58.000 0.294 0.000 1.177 253 F CB 0.443 39.599 39.000 0.260 0.000 1.110 253 F HN 0.361 nan 8.300 nan 0.000 0.522 254 L N 5.735 127.154 121.223 0.326 0.000 2.530 254 L HA 0.173 4.512 4.340 -0.002 0.000 0.273 254 L C -0.241 176.652 176.870 0.038 0.000 1.141 254 L CA 0.203 54.989 54.840 -0.091 0.000 0.905 254 L CB -0.191 41.791 42.059 -0.127 0.000 1.202 254 L HN 0.341 nan 8.230 nan 0.000 0.473 255 V N 4.222 124.150 119.914 0.023 0.000 2.740 255 V HA 0.014 4.133 4.120 -0.002 0.000 0.303 255 V C 0.322 176.429 176.094 0.022 0.000 1.054 255 V CA -0.377 61.969 62.300 0.076 0.000 1.106 255 V CB 0.937 32.828 31.823 0.113 0.000 0.957 255 V HN 0.758 nan 8.190 nan 0.000 0.486 256 D N 3.621 124.026 120.400 0.009 0.000 2.339 256 D HA 0.265 4.904 4.640 -0.002 0.000 0.241 256 D C 0.460 176.691 176.300 -0.115 0.000 1.183 256 D CA 0.049 54.015 54.000 -0.056 0.000 0.859 256 D CB 0.803 41.552 40.800 -0.085 0.000 1.067 256 D HN 0.444 nan 8.370 nan 0.000 0.484 257 L N 3.182 124.348 121.223 -0.095 0.000 2.693 257 L HA 0.157 4.496 4.340 -0.002 0.000 0.235 257 L C 2.109 178.834 176.870 -0.242 0.000 1.127 257 L CA -0.205 54.581 54.840 -0.090 0.000 0.914 257 L CB -0.012 42.139 42.059 0.155 0.000 1.193 257 L HN 0.506 nan 8.230 nan 0.000 0.502 258 Q N 1.668 121.333 119.800 -0.225 0.000 2.112 258 Q HA -0.192 4.147 4.340 -0.002 0.000 0.206 258 Q C -0.587 175.250 176.000 -0.270 0.000 0.987 258 Q CA 1.897 57.593 55.803 -0.178 0.000 0.858 258 Q CB -0.569 28.090 28.738 -0.130 0.000 0.905 258 Q HN 0.293 nan 8.270 nan 0.000 0.420 259 P HA -0.167 nan 4.420 nan 0.000 0.218 259 P C -0.035 177.042 177.300 -0.370 0.000 1.146 259 P CA 1.311 64.111 63.100 -0.500 0.000 0.813 259 P CB -0.132 31.135 31.700 -0.721 0.000 0.778 260 F N -2.760 117.186 119.950 -0.008 0.000 2.660 260 F HA 0.408 4.934 4.527 -0.002 0.000 0.302 260 F C 1.616 177.414 175.800 -0.004 0.000 1.103 260 F CA -0.028 57.969 58.000 -0.006 0.000 1.340 260 F CB -0.375 38.621 39.000 -0.006 0.000 1.048 260 F HN -0.080 nan 8.300 nan 0.000 0.551 261 G N 0.778 109.616 108.800 0.062 0.000 2.143 261 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.248 261 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.248 261 G C -0.059 174.870 174.900 0.050 0.000 0.991 261 G CA -0.027 45.100 45.100 0.045 0.000 0.689 261 G HN 0.449 nan 8.290 nan 0.000 0.522 262 Q N -0.178 119.658 119.800 0.060 0.000 2.486 262 Q HA 0.644 4.983 4.340 -0.002 0.000 0.274 262 Q C -0.552 175.463 176.000 0.024 0.000 1.076 262 Q CA -0.626 55.212 55.803 0.058 0.000 0.872 262 Q CB 1.402 30.203 28.738 0.105 0.000 1.383 262 Q HN 0.403 nan 8.270 nan 0.000 0.478 263 D N -0.587 119.828 120.400 0.025 0.000 2.497 263 D HA 0.296 4.935 4.640 -0.002 0.000 0.243 263 D C -0.907 175.399 176.300 0.009 0.000 1.039 263 D CA -0.732 53.273 54.000 0.008 0.000 1.052 263 D CB 1.017 41.822 40.800 0.008 0.000 1.344 263 D HN 0.367 nan 8.370 nan 0.000 0.553 264 N N 0.221 118.916 118.700 -0.009 0.000 2.707 264 N HA 0.253 4.993 4.740 -0.002 0.000 0.249 264 N C -2.633 172.853 175.510 -0.040 0.000 1.299 264 N CA -1.483 51.547 53.050 -0.032 0.000 0.769 264 N CB 1.338 39.786 38.487 -0.064 0.000 1.236 264 N HN 0.160 nan 8.380 nan 0.000 0.524 265 P HA 0.189 nan 4.420 nan 0.000 0.231 265 P C -0.780 176.538 177.300 0.030 0.000 1.756 265 P CA 0.021 63.130 63.100 0.015 0.000 0.990 265 P CB -0.500 31.218 31.700 0.030 0.000 1.973 266 N N 0.758 119.449 118.700 -0.016 0.000 2.754 266 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 266 N C 0.514 176.110 175.510 0.144 0.000 1.093 266 N CA 0.933 54.013 53.050 0.050 0.000 0.699 266 N CB -1.319 37.290 38.487 0.203 0.000 1.016 266 N HN 0.529 nan 8.380 nan 0.000 0.552 267 E N -0.697 119.478 120.200 -0.043 0.000 2.288 267 E HA 0.138 4.487 4.350 -0.002 0.000 0.200 267 E C 0.112 176.787 176.600 0.124 0.000 0.880 267 E CA 0.314 56.795 56.400 0.134 0.000 0.971 267 E CB 0.678 30.428 29.700 0.084 0.000 0.954 267 E HN 0.049 nan 8.360 nan 0.000 0.489 268 V N 2.802 122.629 119.914 -0.145 0.000 2.350 268 V HA 0.285 4.404 4.120 -0.002 0.000 0.276 268 V C -0.859 175.124 176.094 -0.185 0.000 1.028 268 V CA -0.212 62.075 62.300 -0.022 0.000 0.860 268 V CB 0.136 31.969 31.823 0.016 0.000 0.990 268 V HN 0.045 nan 8.190 nan 0.000 0.453 269 F N 3.498 123.551 119.950 0.172 0.000 2.561 269 F HA 0.534 5.060 4.527 -0.001 0.000 0.321 269 F C -0.377 175.572 175.800 0.249 0.000 1.065 269 F CA -1.218 56.913 58.000 0.217 0.000 0.934 269 F CB 1.651 40.786 39.000 0.227 0.000 1.215 269 F HN 0.486 nan 8.300 nan 0.000 0.471 270 Y N 1.400 121.896 120.300 0.327 0.000 2.328 270 Y HA 0.726 5.275 4.550 -0.001 0.000 0.337 270 Y C -0.769 175.196 175.900 0.109 0.000 0.966 270 Y CA -1.136 57.087 58.100 0.206 0.000 1.136 270 Y CB 1.051 39.642 38.460 0.219 0.000 1.170 270 Y HN 0.733 nan 8.280 nan 0.000 0.470 271 A N 5.932 128.527 122.820 -0.375 0.000 2.506 271 A HA 0.683 5.002 4.320 -0.002 0.000 0.320 271 A C -0.031 177.090 177.584 -0.773 0.000 1.424 271 A CA -0.156 51.427 52.037 -0.756 0.000 1.044 271 A CB -0.714 17.900 19.000 -0.643 0.000 1.140 271 A HN 0.973 nan 8.150 nan 0.000 0.538 272 A N 2.356 124.678 122.820 -0.831 0.000 2.371 272 A HA 0.471 4.790 4.320 -0.002 0.000 0.257 272 A C 0.519 177.995 177.584 -0.180 0.000 1.089 272 A CA -0.334 51.409 52.037 -0.490 0.000 0.794 272 A CB 0.238 19.176 19.000 -0.103 0.000 1.029 272 A HN 0.740 nan 8.150 nan 0.000 0.488 273 D N 0.624 120.998 120.400 -0.044 0.000 2.146 273 D HA 0.073 4.712 4.640 -0.002 0.000 0.209 273 D C 0.502 176.855 176.300 0.088 0.000 0.973 273 D CA 1.275 55.268 54.000 -0.012 0.000 0.860 273 D CB 0.090 40.903 40.800 0.022 0.000 1.015 273 D HN 0.611 nan 8.370 nan 0.000 0.465 274 R N 0.306 120.903 120.500 0.162 0.000 2.740 274 R HA 0.461 4.800 4.340 -0.002 0.000 0.273 274 R C -2.220 174.205 176.300 0.207 0.000 0.998 274 R CA -1.277 54.972 56.100 0.250 0.000 0.900 274 R CB 2.093 32.524 30.300 0.218 0.000 1.223 274 R HN 0.048 nan 8.270 nan 0.000 0.466 275 P HA 0.268 nan 4.420 nan 0.000 0.279 275 P C -1.457 176.018 177.300 0.291 0.000 1.282 275 P CA -0.246 62.947 63.100 0.155 0.000 0.788 275 P CB 0.506 32.232 31.700 0.044 0.000 1.139 276 Y N -4.013 116.329 120.300 0.070 0.000 2.571 276 Y HA 0.645 5.194 4.550 -0.002 0.000 0.341 276 Y C -0.079 175.803 175.900 -0.030 0.000 1.076 276 Y CA -1.547 56.521 58.100 -0.053 0.000 1.029 276 Y CB 0.479 38.836 38.460 -0.173 0.000 1.308 276 Y HN 0.534 nan 8.280 nan 0.000 0.461 277 G N 1.512 110.305 108.800 -0.011 0.000 2.467 277 G HA2 0.450 4.409 3.960 -0.002 0.000 0.257 277 G HA3 0.450 4.409 3.960 -0.002 0.000 0.257 277 G C -1.726 173.168 174.900 -0.010 0.000 1.227 277 G CA -0.521 44.564 45.100 -0.024 0.000 0.835 277 G HN 0.726 nan 8.290 nan 0.000 0.556 278 L N 2.800 123.999 121.223 -0.041 0.000 2.377 278 L HA 0.556 4.896 4.340 -0.002 0.000 0.270 278 L C -1.046 175.815 176.870 -0.014 0.000 0.991 278 L CA -0.770 54.073 54.840 0.005 0.000 0.851 278 L CB 1.346 43.396 42.059 -0.014 0.000 1.218 278 L HN 0.308 nan 8.230 nan 0.000 0.420 279 I N 4.391 124.956 120.570 -0.009 0.000 2.321 279 I HA 0.452 4.621 4.170 -0.002 0.000 0.291 279 I C -0.155 175.961 176.117 -0.002 0.000 0.998 279 I CA -0.002 61.292 61.300 -0.011 0.000 1.227 279 I CB 1.381 39.371 38.000 -0.016 0.000 1.368 279 I HN 0.565 nan 8.210 nan 0.000 0.466 280 E N 5.136 125.333 120.200 -0.005 0.000 2.340 280 E HA 0.914 5.263 4.350 -0.002 0.000 0.273 280 E C -1.258 175.333 176.600 -0.014 0.000 0.891 280 E CA -1.212 55.181 56.400 -0.012 0.000 0.757 280 E CB 2.659 32.346 29.700 -0.022 0.000 1.231 280 E HN 0.607 nan 8.360 nan 0.000 0.439 281 A N 1.263 124.070 122.820 -0.022 0.000 2.597 281 A HA 0.603 4.922 4.320 -0.002 0.000 0.292 281 A C -1.169 176.387 177.584 -0.046 0.000 1.057 281 A CA -0.778 51.247 52.037 -0.019 0.000 0.674 281 A CB 1.863 20.881 19.000 0.030 0.000 1.278 281 A HN 0.392 nan 8.150 nan 0.000 0.416 282 T N 2.357 116.877 114.554 -0.057 0.000 2.771 282 T HA 0.551 4.900 4.350 -0.002 0.000 0.281 282 T C -0.365 174.325 174.700 -0.016 0.000 0.982 282 T CA -0.207 61.840 62.100 -0.088 0.000 0.978 282 T CB 0.489 69.268 68.868 -0.149 0.000 0.930 282 T HN 0.411 nan 8.240 nan 0.000 0.447 283 I N 5.075 125.637 120.570 -0.014 0.000 2.371 283 I HA 0.273 4.442 4.170 -0.002 0.000 0.282 283 I C 0.438 176.559 176.117 0.006 0.000 1.031 283 I CA -0.720 60.577 61.300 -0.004 0.000 1.180 283 I CB 0.748 38.702 38.000 -0.077 0.000 1.336 283 I HN 0.721 nan 8.210 nan 0.000 0.467 284 Q N 5.391 125.210 119.800 0.031 0.000 2.306 284 Q HA 0.642 4.981 4.340 -0.002 0.000 0.269 284 Q C -0.336 175.694 176.000 0.051 0.000 1.053 284 Q CA -1.080 54.753 55.803 0.050 0.000 0.879 284 Q CB 2.153 30.928 28.738 0.062 0.000 1.344 284 Q HN 0.466 nan 8.270 nan 0.000 0.464 285 R N 1.084 121.622 120.500 0.063 0.000 2.298 285 R HA 0.055 4.394 4.340 -0.002 0.000 0.310 285 R C -0.380 175.957 176.300 0.061 0.000 1.068 285 R CA -0.150 55.985 56.100 0.058 0.000 0.957 285 R CB 0.787 31.127 30.300 0.067 0.000 1.003 285 R HN 0.784 nan 8.270 nan 0.000 0.454 286 E N 2.926 123.159 120.200 0.054 0.000 2.558 286 E HA -0.059 4.290 4.350 -0.002 0.000 0.255 286 E C 0.542 177.174 176.600 0.053 0.000 0.968 286 E CA 1.382 57.814 56.400 0.053 0.000 0.939 286 E CB 0.233 29.961 29.700 0.047 0.000 0.921 286 E HN 0.885 nan 8.360 nan 0.000 0.477 287 G N 3.230 112.063 108.800 0.055 0.000 2.345 287 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 287 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 287 G C 0.296 175.236 174.900 0.067 0.000 1.058 287 G CA 0.164 45.297 45.100 0.055 0.000 0.632 287 G HN 1.038 nan 8.290 nan 0.000 0.508 288 S N 1.688 117.434 115.700 0.077 0.000 2.566 288 S HA 0.461 4.930 4.470 -0.002 0.000 0.280 288 S C 0.814 175.479 174.600 0.109 0.000 1.343 288 S CA 0.309 58.568 58.200 0.098 0.000 1.036 288 S CB 0.668 63.932 63.200 0.108 0.000 0.866 288 S HN 0.722 nan 8.310 nan 0.000 0.526 289 R N 0.804 121.385 120.500 0.135 0.000 2.802 289 R HA 0.189 4.529 4.340 -0.002 0.000 0.264 289 R C 0.687 177.078 176.300 0.151 0.000 0.996 289 R CA 0.665 56.855 56.100 0.149 0.000 1.123 289 R CB -0.055 30.371 30.300 0.210 0.000 0.996 289 R HN 0.905 nan 8.270 nan 0.000 0.444 290 A N 1.397 124.296 122.820 0.131 0.000 2.594 290 A HA 0.163 4.482 4.320 -0.002 0.000 0.292 290 A C -0.629 177.025 177.584 0.116 0.000 1.026 290 A CA -0.202 51.900 52.037 0.109 0.000 0.983 290 A CB 0.031 19.073 19.000 0.070 0.000 1.233 290 A HN 0.811 nan 8.150 nan 0.000 0.519 291 D N -2.514 117.992 120.400 0.176 0.000 3.964 291 D HA 0.081 4.720 4.640 -0.002 0.000 0.269 291 D C -0.314 176.126 176.300 0.233 0.000 1.500 291 D CA -0.335 53.774 54.000 0.182 0.000 0.770 291 D CB -1.678 39.181 40.800 0.099 0.000 1.356 291 D HN 0.302 nan 8.370 nan 0.000 0.755 292 H N 1.000 120.242 119.070 0.286 0.000 3.001 292 H HA 0.145 4.700 4.556 -0.002 0.000 0.334 292 H C -1.308 174.098 175.328 0.129 0.000 1.034 292 H CA -0.566 55.591 56.048 0.181 0.000 1.420 292 H CB 1.176 31.011 29.762 0.121 0.000 1.405 292 H HN -0.086 nan 8.280 nan 0.000 0.593 293 P HA -0.151 nan 4.420 nan 0.000 0.221 293 P C 1.440 178.774 177.300 0.056 0.000 1.145 293 P CA 1.009 64.101 63.100 -0.012 0.000 0.795 293 P CB 0.119 31.750 31.700 -0.115 0.000 0.775 294 I N -2.259 118.384 120.570 0.122 0.000 2.756 294 I HA -0.134 4.035 4.170 -0.002 0.000 0.262 294 I C 1.039 177.009 176.117 -0.246 0.000 1.225 294 I CA 0.999 62.212 61.300 -0.146 0.000 1.472 294 I CB -0.071 37.700 38.000 -0.382 0.000 1.094 294 I HN 0.001 nan 8.210 nan 0.000 0.454 295 W N -0.288 121.059 121.300 0.078 0.000 3.003 295 W HA 0.035 4.694 4.660 -0.002 0.000 0.257 295 W C 2.478 179.007 176.519 0.016 0.000 1.308 295 W CA -0.048 57.316 57.345 0.031 0.000 1.529 295 W CB -0.147 29.336 29.460 0.039 0.000 1.115 295 W HN -0.032 nan 8.180 nan 0.000 0.659 296 S N 0.279 116.090 115.700 0.185 0.000 2.423 296 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 296 S C 1.190 175.827 174.600 0.062 0.000 1.014 296 S CA 1.104 59.368 58.200 0.107 0.000 0.965 296 S CB -1.295 61.944 63.200 0.064 0.000 0.785 296 S HN 0.548 nan 8.310 nan 0.000 0.495 297 N N 0.000 118.721 118.700 0.034 0.000 1.763 297 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 297 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 297 N CB 0.000 38.498 38.487 0.018 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667