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 1vay_1_A 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 0.000 174.697 174.700 -0.005 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 12 K N 1.212 121.608 120.400 -0.005 0.000 2.298 12 K HA 0.706 5.026 4.320 0.000 0.000 0.280 12 K C -0.201 176.395 176.600 -0.007 0.000 1.032 12 K CA -0.256 56.028 56.287 -0.006 0.000 0.958 12 K CB 0.717 33.213 32.500 -0.006 0.000 0.978 12 K HN 0.983 nan 8.250 nan 0.000 0.472 13 V N 2.664 122.574 119.914 -0.008 0.000 2.459 13 V HA 0.507 4.627 4.120 0.000 0.000 0.295 13 V C -0.593 175.494 176.094 -0.011 0.000 1.029 13 V CA -0.819 61.476 62.300 -0.009 0.000 0.874 13 V CB 1.803 33.621 31.823 -0.007 0.000 0.985 13 V HN 0.628 nan 8.190 nan 0.000 0.438 14 V N 5.676 125.581 119.914 -0.014 0.000 2.487 14 V HA 0.367 4.487 4.120 0.000 0.000 0.298 14 V C -0.161 175.915 176.094 -0.030 0.000 1.028 14 V CA -0.724 61.564 62.300 -0.020 0.000 0.860 14 V CB 1.952 33.765 31.823 -0.018 0.000 0.991 14 V HN 0.689 nan 8.190 nan 0.000 0.427 15 L N 5.391 126.589 121.223 -0.042 0.000 2.500 15 L HA 0.416 4.756 4.340 0.000 0.000 0.272 15 L C 0.796 177.622 176.870 -0.073 0.000 1.149 15 L CA 0.953 55.748 54.840 -0.076 0.000 0.897 15 L CB 0.320 42.315 42.059 -0.107 0.000 1.178 15 L HN 0.802 nan 8.230 nan 0.000 0.473 16 G N 5.159 113.918 108.800 -0.068 0.000 2.975 16 G HA2 0.169 4.129 3.960 0.000 0.000 0.159 16 G HA3 0.169 4.129 3.960 0.000 0.000 0.159 16 G C -0.374 174.494 174.900 -0.053 0.000 1.525 16 G CA -0.486 44.584 45.100 -0.049 0.000 1.075 16 G HN 0.727 nan 8.290 nan 0.000 0.574 17 Q N 0.300 120.081 119.800 -0.032 0.000 2.395 17 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 17 Q C -0.501 175.483 176.000 -0.026 0.000 1.026 17 Q CA 0.495 56.287 55.803 -0.019 0.000 0.900 17 Q CB 0.601 29.334 28.738 -0.008 0.000 1.266 17 Q HN 0.689 nan 8.270 nan 0.000 0.430 18 N N -0.228 118.475 118.700 0.004 0.000 2.859 18 N HA 0.336 5.076 4.740 0.000 0.000 0.250 18 N C -1.944 173.628 175.510 0.103 0.000 1.341 18 N CA -0.937 52.129 53.050 0.025 0.000 0.881 18 N CB 1.411 39.858 38.487 -0.068 0.000 1.516 18 N HN 0.608 nan 8.380 nan 0.000 0.503 19 Q N -0.756 119.105 119.800 0.101 0.000 2.578 19 Q HA 0.550 4.890 4.340 0.000 0.000 0.284 19 Q C -1.901 174.151 176.000 0.088 0.000 0.960 19 Q CA -1.087 54.768 55.803 0.088 0.000 0.809 19 Q CB 1.950 30.666 28.738 -0.035 0.000 1.462 19 Q HN 0.838 nan 8.270 nan 0.000 0.392 20 Y N -1.367 118.798 120.300 -0.226 0.000 2.624 20 Y HA 0.882 5.432 4.550 0.000 0.000 0.334 20 Y C -0.764 174.960 175.900 -0.294 0.000 1.155 20 Y CA -0.001 57.948 58.100 -0.252 0.000 1.046 20 Y CB 1.315 39.596 38.460 -0.300 0.000 1.316 20 Y HN 1.116 nan 8.280 nan 0.000 0.457 21 G N 1.604 110.077 108.800 -0.546 0.000 2.356 21 G HA2 0.407 4.367 3.960 0.000 0.000 0.281 21 G HA3 0.407 4.367 3.960 0.000 0.000 0.281 21 G C -2.177 172.551 174.900 -0.287 0.000 1.246 21 G CA -1.098 43.642 45.100 -0.601 0.000 0.889 21 G HN 0.640 nan 8.290 nan 0.000 0.486 22 K N 0.247 120.497 120.400 -0.250 0.000 2.274 22 K HA 0.788 5.108 4.320 0.000 0.000 0.262 22 K C -0.047 176.477 176.600 -0.127 0.000 0.961 22 K CA 0.130 56.332 56.287 -0.142 0.000 0.833 22 K CB 1.345 33.781 32.500 -0.106 0.000 1.102 22 K HN 0.988 nan 8.250 nan 0.000 0.436 23 A N 3.501 126.267 122.820 -0.090 0.000 2.312 23 A HA 0.438 4.758 4.320 0.000 0.000 0.328 23 A C -0.829 176.733 177.584 -0.038 0.000 1.158 23 A CA -0.377 51.617 52.037 -0.073 0.000 0.821 23 A CB 0.143 19.103 19.000 -0.066 0.000 1.170 23 A HN 0.939 nan 8.150 nan 0.000 0.490 24 E N -0.189 119.995 120.200 -0.026 0.000 2.240 24 E HA -0.129 4.221 4.350 0.000 0.000 0.194 24 E C -0.869 175.743 176.600 0.019 0.000 1.385 24 E CA 0.367 56.772 56.400 0.007 0.000 0.686 24 E CB -1.548 28.164 29.700 0.021 0.000 1.125 24 E HN 0.366 nan 8.360 nan 0.000 0.359 25 V N 2.442 122.353 119.914 -0.005 0.000 2.353 25 V HA 0.101 4.221 4.120 0.000 0.000 0.264 25 V C 0.845 176.953 176.094 0.023 0.000 1.049 25 V CA -0.262 62.031 62.300 -0.011 0.000 0.896 25 V CB 0.817 32.559 31.823 -0.134 0.000 1.025 25 V HN 0.221 nan 8.190 nan 0.000 0.475 26 R N 5.254 125.822 120.500 0.112 0.000 2.288 26 R HA 0.322 4.662 4.340 0.000 0.000 0.330 26 R C -0.560 175.870 176.300 0.217 0.000 1.069 26 R CA -0.212 55.982 56.100 0.156 0.000 0.941 26 R CB 0.792 31.182 30.300 0.149 0.000 0.998 26 R HN 0.489 nan 8.270 nan 0.000 0.452 27 L N 3.715 125.036 121.223 0.165 0.000 2.365 27 L HA 0.528 4.868 4.340 0.000 0.000 0.273 27 L C -1.188 175.776 176.870 0.156 0.000 1.000 27 L CA -0.741 54.224 54.840 0.208 0.000 0.819 27 L CB 2.264 44.345 42.059 0.037 0.000 1.284 27 L HN 0.200 nan 8.230 nan 0.000 0.418 28 V N 4.813 124.815 119.914 0.147 0.000 2.483 28 V HA 0.406 4.526 4.120 0.000 0.000 0.297 28 V C -0.543 175.569 176.094 0.031 0.000 1.027 28 V CA -0.721 61.616 62.300 0.062 0.000 0.855 28 V CB 1.928 33.758 31.823 0.012 0.000 0.995 28 V HN 0.751 nan 8.190 nan 0.000 0.424 29 K N 4.610 125.005 120.400 -0.008 0.000 2.367 29 K HA 0.619 4.939 4.320 0.000 0.000 0.263 29 K C -1.158 175.357 176.600 -0.143 0.000 1.000 29 K CA -0.306 55.952 56.287 -0.047 0.000 0.891 29 K CB 1.486 33.958 32.500 -0.046 0.000 1.117 29 K HN 0.402 nan 8.250 nan 0.000 0.443 30 V N 4.082 123.920 119.914 -0.128 0.000 2.439 30 V HA 0.381 4.501 4.120 0.000 0.000 0.282 30 V C -0.215 175.777 176.094 -0.169 0.000 1.039 30 V CA -0.632 61.576 62.300 -0.154 0.000 0.913 30 V CB 1.654 33.406 31.823 -0.119 0.000 0.983 30 V HN 0.816 nan 8.190 nan 0.000 0.460 31 T N 5.813 120.261 114.554 -0.176 0.000 2.770 31 T HA 0.419 4.769 4.350 0.000 0.000 0.297 31 T C 0.282 174.851 174.700 -0.220 0.000 0.997 31 T CA -0.548 61.449 62.100 -0.171 0.000 0.949 31 T CB 0.251 69.034 68.868 -0.142 0.000 0.941 31 T HN 0.815 nan 8.240 nan 0.000 0.457 32 R N 2.045 122.368 120.500 -0.295 0.000 2.886 32 R HA 0.401 4.741 4.340 0.000 0.000 0.306 32 R C -0.083 176.102 176.300 -0.191 0.000 1.300 32 R CA -0.572 55.259 56.100 -0.449 0.000 1.441 32 R CB -0.521 29.225 30.300 -0.923 0.000 1.328 32 R HN 0.262 nan 8.270 nan 0.000 0.629 33 N N 0.395 119.038 118.700 -0.095 0.000 2.173 33 N HA -0.099 4.641 4.740 0.000 0.000 0.184 33 N C 0.808 176.315 175.510 -0.005 0.000 1.025 33 N CA 1.594 54.617 53.050 -0.045 0.000 0.852 33 N CB 0.193 38.658 38.487 -0.035 0.000 0.998 33 N HN 0.604 nan 8.380 nan 0.000 0.427 34 T N -2.604 111.965 114.554 0.025 0.000 2.880 34 T HA 0.618 4.968 4.350 0.000 0.000 0.279 34 T C 1.265 176.043 174.700 0.130 0.000 0.990 34 T CA -0.352 61.783 62.100 0.059 0.000 0.938 34 T CB 1.213 70.115 68.868 0.056 0.000 1.206 34 T HN 0.044 nan 8.240 nan 0.000 0.573 35 A N -0.077 122.819 122.820 0.127 0.000 2.014 35 A HA 0.149 4.469 4.320 0.000 0.000 0.218 35 A C 1.717 179.441 177.584 0.233 0.000 1.163 35 A CA 0.604 52.741 52.037 0.166 0.000 0.652 35 A CB -0.639 18.407 19.000 0.076 0.000 0.808 35 A HN 0.787 nan 8.150 nan 0.000 0.449 36 R N 1.295 121.907 120.500 0.186 0.000 2.325 36 R HA 0.175 4.515 4.340 0.000 0.000 0.323 36 R C -0.659 175.831 176.300 0.316 0.000 1.177 36 R CA -0.130 56.080 56.100 0.184 0.000 1.018 36 R CB -0.481 29.883 30.300 0.106 0.000 1.070 36 R HN 0.662 nan 8.270 nan 0.000 0.495 37 H N 1.925 121.107 119.070 0.187 0.000 2.679 37 H HA 0.141 4.697 4.556 0.000 0.000 0.369 37 H C -0.096 175.386 175.328 0.256 0.000 1.178 37 H CA -0.525 55.650 56.048 0.212 0.000 1.419 37 H CB 1.078 31.013 29.762 0.289 0.000 1.458 37 H HN 0.434 nan 8.280 nan 0.000 0.605 38 E N 1.636 121.956 120.200 0.201 0.000 2.312 38 E HA 0.356 4.706 4.350 0.000 0.000 0.267 38 E C -0.614 175.884 176.600 -0.171 0.000 0.894 38 E CA -0.779 55.645 56.400 0.040 0.000 0.773 38 E CB 2.787 32.480 29.700 -0.011 0.000 1.241 38 E HN 0.324 nan 8.360 nan 0.000 0.432 39 I N 1.486 121.856 120.570 -0.335 0.000 2.545 39 I HA 0.306 4.476 4.170 0.000 0.000 0.292 39 I C -0.326 175.640 176.117 -0.251 0.000 1.040 39 I CA -0.616 60.422 61.300 -0.437 0.000 1.068 39 I CB 1.740 39.206 38.000 -0.890 0.000 1.251 39 I HN 0.361 nan 8.210 nan 0.000 0.424 40 Q N 3.576 123.255 119.800 -0.203 0.000 2.290 40 Q HA 0.380 4.720 4.340 0.000 0.000 0.269 40 Q C -1.404 174.595 176.000 -0.002 0.000 1.016 40 Q CA -0.673 55.067 55.803 -0.105 0.000 0.754 40 Q CB 2.874 31.478 28.738 -0.223 0.000 1.247 40 Q HN 0.389 nan 8.270 nan 0.000 0.451 41 D N 3.565 124.016 120.400 0.085 0.000 2.408 41 D HA 0.546 5.186 4.640 0.000 0.000 0.243 41 D C -1.335 175.028 176.300 0.105 0.000 1.075 41 D CA -0.264 53.860 54.000 0.207 0.000 0.832 41 D CB 0.972 42.092 40.800 0.534 0.000 1.162 41 D HN 0.444 nan 8.370 nan 0.000 0.515 42 L N 2.768 124.040 121.223 0.080 0.000 2.393 42 L HA 0.506 4.846 4.340 0.000 0.000 0.260 42 L C -0.032 176.869 176.870 0.052 0.000 1.002 42 L CA -0.970 53.826 54.840 -0.073 0.000 0.818 42 L CB 2.463 44.435 42.059 -0.146 0.000 1.369 42 L HN 0.274 nan 8.230 nan 0.000 0.412 43 N N 0.928 119.614 118.700 -0.023 0.000 2.518 43 N HA 0.508 5.248 4.740 0.000 0.000 0.254 43 N C -1.580 173.919 175.510 -0.019 0.000 0.979 43 N CA -0.370 52.729 53.050 0.081 0.000 0.930 43 N CB 1.567 40.175 38.487 0.202 0.000 1.152 43 N HN 0.265 nan 8.380 nan 0.000 0.505 44 V N 2.265 122.169 119.914 -0.015 0.000 2.483 44 V HA 0.473 4.593 4.120 0.000 0.000 0.295 44 V C 0.220 176.294 176.094 -0.033 0.000 1.035 44 V CA -0.359 61.929 62.300 -0.020 0.000 0.896 44 V CB 1.660 33.489 31.823 0.010 0.000 0.986 44 V HN 0.550 nan 8.190 nan 0.000 0.447 45 T N 2.935 117.466 114.554 -0.038 0.000 2.848 45 T HA 0.479 4.829 4.350 0.000 0.000 0.285 45 T C -0.478 174.163 174.700 -0.099 0.000 0.995 45 T CA -0.404 61.648 62.100 -0.080 0.000 0.970 45 T CB 1.491 70.301 68.868 -0.098 0.000 0.976 45 T HN 0.745 nan 8.240 nan 0.000 0.441 46 S N 3.705 119.307 115.700 -0.163 0.000 2.605 46 S HA 0.541 5.011 4.470 0.000 0.000 0.308 46 S C -1.140 173.149 174.600 -0.518 0.000 1.113 46 S CA -0.654 57.387 58.200 -0.265 0.000 1.049 46 S CB 0.745 63.934 63.200 -0.018 0.000 1.001 46 S HN 0.658 nan 8.310 nan 0.000 0.480 47 Q N 3.522 122.851 119.800 -0.785 0.000 2.375 47 Q HA 0.593 4.933 4.340 0.000 0.000 0.271 47 Q C -1.109 174.410 176.000 -0.803 0.000 1.074 47 Q CA -0.845 54.532 55.803 -0.710 0.000 0.808 47 Q CB 2.316 30.753 28.738 -0.501 0.000 1.327 47 Q HN 0.647 nan 8.270 nan 0.000 0.441 48 L N 1.352 122.182 121.223 -0.656 0.000 2.334 48 L HA 0.684 5.024 4.340 0.000 0.000 0.272 48 L C -0.278 176.622 176.870 0.051 0.000 1.020 48 L CA -0.911 53.745 54.840 -0.308 0.000 0.812 48 L CB 1.501 43.429 42.059 -0.217 0.000 1.264 48 L HN 0.424 nan 8.230 nan 0.000 0.439 49 R N 0.355 120.988 120.500 0.221 0.000 2.686 49 R HA 0.812 5.152 4.340 0.000 0.000 0.283 49 R C -0.369 176.092 176.300 0.268 0.000 0.978 49 R CA -0.530 55.764 56.100 0.324 0.000 0.897 49 R CB 2.336 32.696 30.300 0.099 0.000 1.192 49 R HN 0.893 nan 8.270 nan 0.000 0.457 50 G N 0.924 109.780 108.800 0.094 0.000 2.452 50 G HA2 -0.045 3.915 3.960 0.000 0.000 0.224 50 G HA3 -0.045 3.915 3.960 0.000 0.000 0.224 50 G C -1.774 172.828 174.900 -0.497 0.000 1.208 50 G CA -0.687 44.265 45.100 -0.248 0.000 0.946 50 G HN 0.508 nan 8.290 nan 0.000 0.481 51 D N 0.309 120.393 120.400 -0.526 0.000 2.441 51 D HA 0.565 5.205 4.640 0.000 0.000 0.221 51 D C -0.276 175.769 176.300 -0.425 0.000 1.156 51 D CA -0.422 53.396 54.000 -0.304 0.000 0.896 51 D CB -0.287 40.503 40.800 -0.017 0.000 1.028 51 D HN 0.218 nan 8.370 nan 0.000 0.509 52 F N 2.099 122.131 119.950 0.136 0.000 2.814 52 F HA 0.204 4.731 4.527 0.000 0.000 0.326 52 F C 1.705 177.560 175.800 0.092 0.000 1.159 52 F CA -0.640 57.422 58.000 0.102 0.000 1.234 52 F CB 0.569 39.655 39.000 0.144 0.000 1.016 52 F HN 0.266 nan 8.300 nan 0.000 0.510 53 E N 2.047 122.304 120.200 0.096 0.000 2.023 53 E HA -0.222 4.128 4.350 0.000 0.000 0.196 53 E C 2.326 178.947 176.600 0.036 0.000 1.003 53 E CA 2.002 58.425 56.400 0.039 0.000 0.809 53 E CB -0.140 29.549 29.700 -0.018 0.000 0.755 53 E HN 0.313 nan 8.360 nan 0.000 0.449 54 A N 0.509 123.299 122.820 -0.051 0.000 2.019 54 A HA -0.035 4.285 4.320 0.000 0.000 0.219 54 A C 2.378 179.919 177.584 -0.072 0.000 1.164 54 A CA 2.002 53.984 52.037 -0.092 0.000 0.644 54 A CB -0.905 17.976 19.000 -0.198 0.000 0.805 54 A HN 0.406 nan 8.150 nan 0.000 0.449 55 A N -0.778 122.017 122.820 -0.040 0.000 1.898 55 A HA -0.105 4.215 4.320 0.000 0.000 0.216 55 A C 1.975 179.479 177.584 -0.133 0.000 1.181 55 A CA 1.866 53.841 52.037 -0.104 0.000 0.620 55 A CB -0.727 18.198 19.000 -0.125 0.000 0.819 55 A HN 0.643 nan 8.150 nan 0.000 0.442 56 H N -0.504 118.524 119.070 -0.069 0.000 2.343 56 H HA -0.033 4.523 4.556 0.000 0.000 0.303 56 H C 2.646 177.942 175.328 -0.054 0.000 1.068 56 H CA 2.158 58.169 56.048 -0.061 0.000 1.359 56 H CB -0.295 29.446 29.762 -0.036 0.000 1.402 56 H HN 0.638 nan 8.280 nan 0.000 0.515 57 T N -2.437 112.168 114.554 0.084 0.000 2.896 57 T HA 0.127 4.477 4.350 0.000 0.000 0.263 57 T C 1.992 176.685 174.700 -0.013 0.000 1.050 57 T CA 0.856 62.970 62.100 0.024 0.000 1.140 57 T CB -0.107 68.767 68.868 0.009 0.000 0.877 57 T HN 0.302 nan 8.240 nan 0.000 0.457 58 A N 0.117 122.918 122.820 -0.033 0.000 2.259 58 A HA 0.684 5.004 4.320 0.000 0.000 0.213 58 A C 1.944 179.489 177.584 -0.064 0.000 1.209 58 A CA 0.619 52.626 52.037 -0.050 0.000 0.910 58 A CB -0.301 18.663 19.000 -0.060 0.000 0.946 58 A HN 1.386 nan 8.150 nan 0.000 0.497 59 G N 0.118 108.870 108.800 -0.081 0.000 2.141 59 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 59 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 59 G C -0.156 174.682 174.900 -0.104 0.000 0.982 59 G CA 0.296 45.338 45.100 -0.097 0.000 0.662 59 G HN 0.602 nan 8.290 nan 0.000 0.527 60 D N 0.612 120.945 120.400 -0.113 0.000 2.336 60 D HA 0.263 4.903 4.640 0.000 0.000 0.249 60 D C 0.975 177.186 176.300 -0.149 0.000 1.213 60 D CA -0.498 53.425 54.000 -0.127 0.000 0.870 60 D CB 0.107 40.817 40.800 -0.150 0.000 1.076 60 D HN 0.155 nan 8.370 nan 0.000 0.483 61 N N 3.030 121.655 118.700 -0.125 0.000 2.313 61 N HA 0.044 4.784 4.740 0.000 0.000 0.207 61 N C 1.290 176.742 175.510 -0.097 0.000 1.141 61 N CA -0.005 52.973 53.050 -0.121 0.000 0.830 61 N CB 0.676 39.102 38.487 -0.102 0.000 1.008 61 N HN 0.483 nan 8.380 nan 0.000 0.481 62 A N 0.475 123.218 122.820 -0.129 0.000 1.948 62 A HA -0.204 4.116 4.320 0.000 0.000 0.220 62 A C 1.510 178.994 177.584 -0.168 0.000 1.177 62 A CA 1.492 53.458 52.037 -0.118 0.000 0.636 62 A CB -0.473 18.438 19.000 -0.147 0.000 0.815 62 A HN 0.259 nan 8.150 nan 0.000 0.449 63 H N -1.266 117.512 119.070 -0.487 0.000 2.551 63 H HA 0.202 4.758 4.556 0.000 0.000 0.266 63 H C 0.270 175.598 175.328 -0.000 0.000 0.964 63 H CA 0.085 55.669 56.048 -0.772 0.000 1.180 63 H CB -0.224 29.112 29.762 -0.710 0.000 1.408 63 H HN 0.182 nan 8.280 nan 0.000 0.563 64 V N 2.476 122.441 119.914 0.085 0.000 2.341 64 V HA 0.013 4.133 4.120 0.000 0.000 0.248 64 V C 0.378 176.555 176.094 0.138 0.000 1.107 64 V CA -0.399 61.917 62.300 0.027 0.000 1.069 64 V CB -0.120 31.585 31.823 -0.196 0.000 1.177 64 V HN -0.039 nan 8.190 nan 0.000 0.492 65 V N 5.372 125.424 119.914 0.230 0.000 2.425 65 V HA 0.242 4.362 4.120 0.000 0.000 0.276 65 V C 1.244 177.403 176.094 0.108 0.000 1.017 65 V CA -0.024 62.316 62.300 0.067 0.000 1.062 65 V CB 0.354 32.027 31.823 -0.251 0.000 0.997 65 V HN 0.966 nan 8.190 nan 0.000 0.476 66 A N 4.675 127.552 122.820 0.094 0.000 2.603 66 A HA 0.113 4.433 4.320 0.000 0.000 0.235 66 A C 1.773 179.377 177.584 0.033 0.000 1.035 66 A CA 0.672 52.755 52.037 0.077 0.000 0.755 66 A CB 0.006 19.044 19.000 0.062 0.000 0.954 66 A HN 1.162 nan 8.150 nan 0.000 0.511 67 T N -0.267 114.303 114.554 0.027 0.000 2.833 67 T HA -0.202 4.148 4.350 0.000 0.000 0.269 67 T C 1.259 175.941 174.700 -0.029 0.000 1.054 67 T CA 1.955 64.022 62.100 -0.055 0.000 1.135 67 T CB -0.411 68.435 68.868 -0.037 0.000 0.869 67 T HN 0.733 nan 8.240 nan 0.000 0.466 68 D N 1.101 121.508 120.400 0.012 0.000 2.117 68 D HA -0.086 4.554 4.640 0.000 0.000 0.197 68 D C 2.200 178.532 176.300 0.053 0.000 0.987 68 D CA 1.550 55.570 54.000 0.034 0.000 0.829 68 D CB -0.419 40.406 40.800 0.040 0.000 0.961 68 D HN 0.402 nan 8.370 nan 0.000 0.460 69 T N -0.161 114.432 114.554 0.065 0.000 2.746 69 T HA -0.156 4.194 4.350 0.000 0.000 0.267 69 T C 1.882 176.657 174.700 0.124 0.000 1.039 69 T CA 1.110 63.276 62.100 0.109 0.000 1.142 69 T CB -0.240 68.719 68.868 0.151 0.000 0.866 69 T HN 0.286 nan 8.240 nan 0.000 0.444 70 Q N 0.654 120.492 119.800 0.065 0.000 2.084 70 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 70 Q C 2.427 178.443 176.000 0.025 0.000 0.978 70 Q CA 1.218 57.052 55.803 0.052 0.000 0.844 70 Q CB -0.183 28.407 28.738 -0.246 0.000 0.898 70 Q HN 0.441 nan 8.270 nan 0.000 0.426 71 K N 0.755 121.152 120.400 -0.005 0.000 2.032 71 K HA -0.188 4.132 4.320 0.000 0.000 0.209 71 K C 1.591 178.212 176.600 0.035 0.000 1.048 71 K CA 1.476 57.756 56.287 -0.011 0.000 0.927 71 K CB 0.016 32.544 32.500 0.047 0.000 0.712 71 K HN 0.147 nan 8.250 nan 0.000 0.441 72 N N 0.369 119.126 118.700 0.096 0.000 2.166 72 N HA -0.114 4.626 4.740 0.000 0.000 0.186 72 N C 1.682 177.220 175.510 0.047 0.000 1.019 72 N CA 1.770 54.901 53.050 0.136 0.000 0.856 72 N CB -0.721 37.831 38.487 0.108 0.000 0.993 72 N HN 0.275 nan 8.380 nan 0.000 0.426 73 T N 0.996 115.512 114.554 -0.064 0.000 2.788 73 T HA -0.048 4.302 4.350 0.000 0.000 0.268 73 T C 2.197 176.620 174.700 -0.463 0.000 1.044 73 T CA 0.730 62.616 62.100 -0.357 0.000 1.139 73 T CB -0.352 68.229 68.868 -0.478 0.000 0.867 73 T HN -0.023 nan 8.240 nan 0.000 0.454 74 V N 0.433 120.177 119.914 -0.284 0.000 2.287 74 V HA -0.208 3.912 4.120 0.000 0.000 0.248 74 V C 2.179 178.262 176.094 -0.017 0.000 1.053 74 V CA 1.691 63.858 62.300 -0.223 0.000 1.027 74 V CB -0.754 30.906 31.823 -0.272 0.000 0.646 74 V HN 0.477 nan 8.190 nan 0.000 0.447 75 Y N 0.409 120.758 120.300 0.081 0.000 2.242 75 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 75 Y C 2.484 178.461 175.900 0.129 0.000 1.137 75 Y CA 0.930 59.093 58.100 0.105 0.000 1.181 75 Y CB -1.107 37.390 38.460 0.062 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.203 122.762 122.820 0.242 0.000 1.877 76 A HA -0.178 4.142 4.320 0.000 0.000 0.216 76 A C 2.174 179.973 177.584 0.358 0.000 1.186 76 A CA 1.449 53.624 52.037 0.231 0.000 0.620 76 A CB -1.350 17.748 19.000 0.163 0.000 0.822 76 A HN 0.506 nan 8.150 nan 0.000 0.443 77 F N -0.113 119.868 119.950 0.053 0.000 2.234 77 F HA -0.143 4.384 4.527 0.000 0.000 0.299 77 F C 2.830 178.792 175.800 0.271 0.000 1.087 77 F CA 0.279 58.323 58.000 0.074 0.000 1.340 77 F CB -0.064 38.886 39.000 -0.084 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.479 123.615 122.820 0.527 0.000 1.978 78 A HA -0.272 4.048 4.320 0.000 0.000 0.220 78 A C 1.986 179.749 177.584 0.299 0.000 1.170 78 A CA 1.777 54.044 52.037 0.383 0.000 0.636 78 A CB -0.694 18.456 19.000 0.250 0.000 0.810 78 A HN 0.278 nan 8.150 nan 0.000 0.448 79 R N 0.799 121.439 120.500 0.233 0.000 2.117 79 R HA -0.152 4.188 4.340 0.000 0.000 0.243 79 R C 0.924 177.285 176.300 0.102 0.000 1.143 79 R CA 2.121 58.304 56.100 0.138 0.000 0.968 79 R CB -0.624 29.745 30.300 0.115 0.000 0.863 79 R HN 0.497 nan 8.270 nan 0.000 0.444 80 D N -0.198 120.273 120.400 0.118 0.000 2.363 80 D HA 0.118 4.758 4.640 0.000 0.000 0.220 80 D C 0.666 177.015 176.300 0.082 0.000 0.994 80 D CA 1.227 55.265 54.000 0.063 0.000 0.890 80 D CB -0.087 40.718 40.800 0.009 0.000 0.906 80 D HN 0.472 nan 8.370 nan 0.000 0.530 81 G N 1.057 109.949 108.800 0.153 0.000 2.787 81 G HA2 -0.059 3.901 3.960 0.000 0.000 0.685 81 G HA3 -0.059 3.901 3.960 0.000 0.000 0.685 81 G C -0.608 174.447 174.900 0.259 0.000 1.437 81 G CA -0.434 44.711 45.100 0.075 0.000 0.872 81 G HN 0.211 nan 8.290 nan 0.000 0.566 82 F N -2.732 117.201 119.950 -0.029 0.000 2.641 82 F HA 0.841 5.368 4.527 0.000 0.000 0.308 82 F C 0.688 176.479 175.800 -0.014 0.000 1.105 82 F CA -0.593 57.413 58.000 0.009 0.000 0.964 82 F CB 0.921 39.949 39.000 0.047 0.000 1.294 82 F HN 1.158 nan 8.300 nan 0.000 0.442 83 A N 0.654 123.544 122.820 0.115 0.000 1.975 83 A HA 0.402 4.722 4.320 0.000 0.000 0.215 83 A C 0.869 178.504 177.584 0.085 0.000 1.170 83 A CA 1.602 53.665 52.037 0.043 0.000 0.656 83 A CB -0.584 18.459 19.000 0.072 0.000 0.821 83 A HN 1.103 nan 8.150 nan 0.000 0.449 84 T N -6.417 108.249 114.554 0.186 0.000 2.841 84 T HA 0.423 4.773 4.350 0.000 0.000 0.296 84 T C 0.591 175.410 174.700 0.198 0.000 1.166 84 T CA 0.305 62.503 62.100 0.163 0.000 1.007 84 T CB 1.050 70.014 68.868 0.159 0.000 1.253 84 T HN -0.111 nan 8.240 nan 0.000 0.511 85 T N 0.678 115.275 114.554 0.072 0.000 2.821 85 T HA -0.028 4.322 4.350 0.000 0.000 0.267 85 T C 1.617 176.263 174.700 -0.089 0.000 1.046 85 T CA 1.778 63.879 62.100 0.001 0.000 1.139 85 T CB -0.393 68.419 68.868 -0.092 0.000 0.871 85 T HN 0.748 nan 8.240 nan 0.000 0.454 86 E N 1.230 121.258 120.200 -0.287 0.000 2.110 86 E HA -0.096 4.254 4.350 0.000 0.000 0.193 86 E C 2.200 178.589 176.600 -0.351 0.000 0.988 86 E CA 0.961 57.033 56.400 -0.546 0.000 0.804 86 E CB -0.116 28.651 29.700 -1.555 0.000 0.745 86 E HN 0.586 nan 8.360 nan 0.000 0.458 87 E N -0.597 119.500 120.200 -0.170 0.000 2.208 87 E HA -0.127 4.223 4.350 0.000 0.000 0.193 87 E C 1.528 178.147 176.600 0.032 0.000 0.988 87 E CA 0.365 56.758 56.400 -0.011 0.000 0.828 87 E CB -0.082 29.682 29.700 0.107 0.000 0.763 87 E HN 0.207 nan 8.360 nan 0.000 0.478 88 F N 1.383 121.249 119.950 -0.139 0.000 2.163 88 F HA -0.073 4.454 4.527 0.000 0.000 0.297 88 F C 1.796 177.468 175.800 -0.214 0.000 1.094 88 F CA 1.102 58.958 58.000 -0.239 0.000 1.290 88 F CB -0.089 38.574 39.000 -0.562 0.000 1.017 88 F HN -0.096 nan 8.300 nan 0.000 0.483 89 L N -0.500 120.606 121.223 -0.194 0.000 2.056 89 L HA -0.223 4.117 4.340 0.000 0.000 0.207 89 L C 2.508 179.183 176.870 -0.326 0.000 1.078 89 L CA 1.077 55.758 54.840 -0.265 0.000 0.749 89 L CB -0.910 41.084 42.059 -0.108 0.000 0.901 89 L HN 0.198 nan 8.230 nan 0.000 0.433 90 L N -0.306 120.778 121.223 -0.230 0.000 2.012 90 L HA -0.255 4.085 4.340 0.000 0.000 0.210 90 L C 2.913 179.629 176.870 -0.257 0.000 1.073 90 L CA 1.405 56.122 54.840 -0.205 0.000 0.748 90 L CB -0.491 41.502 42.059 -0.109 0.000 0.891 90 L HN 0.262 nan 8.230 nan 0.000 0.431 91 R N 0.340 120.699 120.500 -0.235 0.000 2.073 91 R HA -0.173 4.167 4.340 0.000 0.000 0.234 91 R C 2.366 178.536 176.300 -0.218 0.000 1.134 91 R CA 1.405 57.377 56.100 -0.212 0.000 0.952 91 R CB -0.251 29.928 30.300 -0.202 0.000 0.850 91 R HN 0.293 nan 8.270 nan 0.000 0.433 92 L N -0.326 120.661 121.223 -0.394 0.000 2.012 92 L HA -0.136 4.204 4.340 0.000 0.000 0.210 92 L C 2.589 179.037 176.870 -0.704 0.000 1.073 92 L CA 1.609 56.136 54.840 -0.522 0.000 0.748 92 L CB -0.773 40.896 42.059 -0.650 0.000 0.891 92 L HN 0.478 nan 8.230 nan 0.000 0.431 93 G N -0.200 107.921 108.800 -1.131 0.000 2.422 93 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 93 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 93 G C 1.663 176.202 174.900 -0.602 0.000 1.146 93 G CA 0.585 44.748 45.100 -1.563 0.000 0.769 93 G HN 0.325 nan 8.290 nan 0.000 0.547 94 K N -0.452 119.731 120.400 -0.361 0.000 2.057 94 K HA -0.079 4.241 4.320 0.000 0.000 0.206 94 K C 2.202 178.710 176.600 -0.154 0.000 1.050 94 K CA 1.258 57.431 56.287 -0.189 0.000 0.935 94 K CB -0.297 32.114 32.500 -0.148 0.000 0.715 94 K HN 0.485 nan 8.250 nan 0.000 0.439 95 H N 0.307 119.220 119.070 -0.262 0.000 2.290 95 H HA -0.142 4.414 4.556 0.000 0.000 0.298 95 H C 1.627 176.801 175.328 -0.258 0.000 1.087 95 H CA 1.973 57.849 56.048 -0.287 0.000 1.291 95 H CB -0.177 29.375 29.762 -0.349 0.000 1.369 95 H HN 0.084 nan 8.280 nan 0.000 0.492 96 F N 0.331 120.217 119.950 -0.108 0.000 2.186 96 F HA -0.100 4.427 4.527 0.000 0.000 0.299 96 F C 2.910 178.769 175.800 0.098 0.000 1.090 96 F CA 1.611 59.653 58.000 0.069 0.000 1.307 96 F CB -0.971 38.182 39.000 0.254 0.000 1.019 96 F HN 0.414 nan 8.300 nan 0.000 0.489 97 T N -2.600 112.068 114.554 0.189 0.000 2.857 97 T HA -0.098 4.252 4.350 0.000 0.000 0.266 97 T C 1.686 176.370 174.700 -0.028 0.000 1.048 97 T CA 1.292 63.462 62.100 0.117 0.000 1.139 97 T CB -0.389 68.545 68.868 0.111 0.000 0.874 97 T HN 0.313 nan 8.240 nan 0.000 0.455 98 E N 1.004 121.136 120.200 -0.113 0.000 2.170 98 E HA 0.119 4.469 4.350 0.000 0.000 0.191 98 E C 2.298 178.706 176.600 -0.319 0.000 0.981 98 E CA 0.511 56.802 56.400 -0.183 0.000 0.830 98 E CB -0.236 29.366 29.700 -0.164 0.000 0.775 98 E HN 0.661 nan 8.360 nan 0.000 0.470 99 G N 0.190 108.688 108.800 -0.505 0.000 2.920 99 G HA2 0.022 3.982 3.960 0.000 0.000 0.208 99 G HA3 0.022 3.982 3.960 0.000 0.000 0.208 99 G C -0.060 174.039 174.900 -1.335 0.000 1.159 99 G CA 0.011 44.576 45.100 -0.891 0.000 0.784 99 G HN -0.014 nan 8.290 nan 0.000 0.535 100 F N -0.259 119.414 119.950 -0.462 0.000 2.617 100 F HA 0.336 4.863 4.527 0.000 0.000 0.325 100 F C 0.180 175.526 175.800 -0.756 0.000 1.179 100 F CA -1.364 56.127 58.000 -0.848 0.000 0.965 100 F CB 1.766 40.148 39.000 -1.031 0.000 1.232 100 F HN -0.159 nan 8.300 nan 0.000 0.461 101 D N 1.783 121.864 120.400 -0.531 0.000 2.178 101 D HA -0.172 4.468 4.640 0.000 0.000 0.201 101 D C 1.827 178.045 176.300 -0.138 0.000 0.980 101 D CA 1.708 55.572 54.000 -0.227 0.000 0.842 101 D CB -0.017 40.748 40.800 -0.058 0.000 0.948 101 D HN 0.768 nan 8.370 nan 0.000 0.472 102 W N 0.766 122.017 121.300 -0.080 0.000 2.905 102 W HA 0.180 4.840 4.660 0.000 0.000 0.251 102 W C 0.215 176.645 176.519 -0.147 0.000 1.305 102 W CA -0.248 56.983 57.345 -0.190 0.000 1.465 102 W CB -0.576 28.574 29.460 -0.518 0.000 1.122 102 W HN -0.353 nan 8.180 nan 0.000 0.659 103 V N 3.282 123.067 119.914 -0.216 0.000 2.368 103 V HA 0.139 4.259 4.120 0.000 0.000 0.266 103 V C 1.229 177.343 176.094 0.032 0.000 1.045 103 V CA 0.451 62.753 62.300 0.004 0.000 0.899 103 V CB 0.654 32.534 31.823 0.096 0.000 1.006 103 V HN 0.307 nan 8.190 nan 0.000 0.470 104 T N 0.701 115.286 114.554 0.052 0.000 3.086 104 T HA 0.543 4.893 4.350 0.000 0.000 0.250 104 T C 0.752 175.512 174.700 0.101 0.000 1.074 104 T CA 0.451 62.584 62.100 0.054 0.000 0.988 104 T CB 0.480 69.365 68.868 0.028 0.000 0.988 104 T HN 1.085 nan 8.240 nan 0.000 0.530 105 G N -1.092 107.803 108.800 0.158 0.000 2.360 105 G HA2 0.560 4.520 3.960 0.000 0.000 0.276 105 G HA3 0.560 4.520 3.960 0.000 0.000 0.276 105 G C -0.447 174.550 174.900 0.160 0.000 1.256 105 G CA -0.110 45.118 45.100 0.212 0.000 0.890 105 G HN 1.095 nan 8.290 nan 0.000 0.486 106 G N -1.277 107.498 108.800 -0.042 0.000 2.345 106 G HA2 0.590 4.550 3.960 0.000 0.000 0.285 106 G HA3 0.590 4.550 3.960 0.000 0.000 0.285 106 G C -1.661 172.751 174.900 -0.813 0.000 1.297 106 G CA 0.050 44.817 45.100 -0.554 0.000 0.875 106 G HN 0.891 nan 8.290 nan 0.000 0.506 107 R N -0.211 119.596 120.500 -1.155 0.000 2.514 107 R HA 0.500 4.840 4.340 0.000 0.000 0.296 107 R C -1.604 174.136 176.300 -0.934 0.000 1.012 107 R CA -0.808 54.847 56.100 -0.742 0.000 0.897 107 R CB 1.145 31.204 30.300 -0.402 0.000 1.184 107 R HN 0.532 nan 8.270 nan 0.000 0.440 108 W N 3.791 125.027 121.300 -0.107 0.000 2.475 108 W HA 0.601 5.261 4.660 0.000 0.000 0.320 108 W C -0.593 175.851 176.519 -0.126 0.000 1.022 108 W CA -0.773 56.500 57.345 -0.121 0.000 1.240 108 W CB 2.022 31.416 29.460 -0.110 0.000 1.328 108 W HN 0.596 nan 8.180 nan 0.000 0.439 109 A N 2.382 125.207 122.820 0.009 0.000 2.386 109 A HA 1.031 5.351 4.320 0.000 0.000 0.308 109 A C -1.139 176.420 177.584 -0.043 0.000 1.128 109 A CA -0.641 51.371 52.037 -0.041 0.000 0.789 109 A CB 1.861 20.811 19.000 -0.083 0.000 1.325 109 A HN 0.751 nan 8.150 nan 0.000 0.437 110 A N 0.509 123.279 122.820 -0.082 0.000 2.577 110 A HA 0.640 4.960 4.320 0.000 0.000 0.297 110 A C -1.177 176.292 177.584 -0.192 0.000 1.060 110 A CA -0.474 51.495 52.037 -0.112 0.000 0.697 110 A CB 1.019 19.966 19.000 -0.088 0.000 1.281 110 A HN 0.793 nan 8.150 nan 0.000 0.402 111 Q N 0.705 120.340 119.800 -0.276 0.000 2.274 111 Q HA 0.561 4.901 4.340 0.000 0.000 0.260 111 Q C -0.699 174.848 176.000 -0.755 0.000 0.974 111 Q CA -0.503 55.022 55.803 -0.464 0.000 0.876 111 Q CB 2.356 30.820 28.738 -0.458 0.000 1.297 111 Q HN 0.708 nan 8.270 nan 0.000 0.446 112 Q N 2.633 121.949 119.800 -0.807 0.000 2.325 112 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 112 Q C -1.620 173.734 176.000 -1.078 0.000 1.020 112 Q CA -0.435 54.862 55.803 -0.843 0.000 0.785 112 Q CB 0.901 29.263 28.738 -0.626 0.000 1.259 112 Q HN 0.508 nan 8.270 nan 0.000 0.452 113 F N 3.166 122.868 119.950 -0.413 0.000 2.421 113 F HA 0.463 4.990 4.527 0.000 0.000 0.337 113 F C -0.343 175.154 175.800 -0.506 0.000 1.105 113 F CA -0.795 56.957 58.000 -0.413 0.000 1.049 113 F CB 0.848 39.719 39.000 -0.214 0.000 1.139 113 F HN 0.426 nan 8.300 nan 0.000 0.479 114 F N 0.864 120.839 119.950 0.043 0.000 2.379 114 F HA 0.465 4.992 4.527 0.000 0.000 0.332 114 F C -0.697 175.034 175.800 -0.114 0.000 1.096 114 F CA -0.865 57.156 58.000 0.036 0.000 1.105 114 F CB 0.925 39.951 39.000 0.043 0.000 1.189 114 F HN 0.358 nan 8.300 nan 0.000 0.515 115 W N 1.345 122.779 121.300 0.223 0.000 2.915 115 W HA 0.440 5.100 4.660 0.000 0.000 0.337 115 W C -1.088 175.555 176.519 0.208 0.000 1.102 115 W CA -0.598 56.840 57.345 0.156 0.000 1.224 115 W CB 1.458 30.917 29.460 -0.002 0.000 1.416 115 W HN 0.278 nan 8.180 nan 0.000 0.503 116 D N 1.687 122.367 120.400 0.467 0.000 2.350 116 D HA 0.367 5.007 4.640 0.000 0.000 0.245 116 D C -0.088 176.470 176.300 0.430 0.000 1.036 116 D CA -0.859 53.361 54.000 0.365 0.000 0.848 116 D CB 1.711 42.642 40.800 0.219 0.000 1.307 116 D HN 0.143 nan 8.370 nan 0.000 0.469 117 R N 0.874 121.578 120.500 0.339 0.000 2.643 117 R HA 0.319 4.659 4.340 0.000 0.000 0.270 117 R C 0.185 176.524 176.300 0.066 0.000 1.061 117 R CA -0.208 55.980 56.100 0.147 0.000 1.107 117 R CB 0.795 31.131 30.300 0.061 0.000 0.999 117 R HN 0.340 nan 8.270 nan 0.000 0.460 118 I N 3.461 124.007 120.570 -0.039 0.000 2.291 118 I HA 0.016 4.186 4.170 0.000 0.000 0.292 118 I C -0.221 175.890 176.117 -0.011 0.000 1.064 118 I CA -0.096 61.193 61.300 -0.018 0.000 1.269 118 I CB 0.454 38.412 38.000 -0.071 0.000 1.418 118 I HN 0.704 nan 8.210 nan 0.000 0.485 119 N N 4.387 123.093 118.700 0.011 0.000 2.714 119 N HA -0.252 4.488 4.740 0.000 0.000 0.253 119 N C -0.090 175.420 175.510 -0.000 0.000 1.024 119 N CA 0.897 53.952 53.050 0.009 0.000 0.726 119 N CB -1.148 37.343 38.487 0.006 0.000 0.908 119 N HN 0.758 nan 8.380 nan 0.000 0.542 120 D N -0.889 119.513 120.400 0.003 0.000 2.704 120 D HA -0.295 4.345 4.640 0.000 0.000 0.232 120 D C -0.565 175.704 176.300 -0.052 0.000 1.183 120 D CA 1.033 55.026 54.000 -0.010 0.000 0.647 120 D CB -0.511 40.283 40.800 -0.009 0.000 1.013 120 D HN 0.572 nan 8.370 nan 0.000 0.415 121 H N 0.530 119.479 119.070 -0.202 0.000 2.502 121 H HA 0.174 4.730 4.556 0.000 0.000 0.327 121 H C 0.869 175.968 175.328 -0.381 0.000 1.099 121 H CA -0.263 55.604 56.048 -0.302 0.000 1.323 121 H CB 1.220 30.758 29.762 -0.373 0.000 1.450 121 H HN 0.063 nan 8.280 nan 0.000 0.502 122 D N 1.638 121.827 120.400 -0.353 0.000 2.158 122 D HA -0.185 4.455 4.640 0.000 0.000 0.197 122 D C 1.019 177.253 176.300 -0.111 0.000 0.995 122 D CA 1.690 55.581 54.000 -0.181 0.000 0.846 122 D CB 0.055 40.742 40.800 -0.189 0.000 0.941 122 D HN 0.768 nan 8.370 nan 0.000 0.456 123 H N -2.771 116.266 119.070 -0.054 0.000 2.885 123 H HA 0.692 5.248 4.556 0.000 0.000 0.237 123 H C -0.888 174.127 175.328 -0.522 0.000 1.229 123 H CA -0.469 55.397 56.048 -0.303 0.000 0.947 123 H CB -0.193 29.298 29.762 -0.452 0.000 2.223 123 H HN -0.024 nan 8.280 nan 0.000 0.628 124 A N 1.327 123.509 122.820 -1.063 0.000 2.359 124 A HA 0.642 4.962 4.320 0.000 0.000 0.303 124 A C -1.645 175.388 177.584 -0.919 0.000 1.066 124 A CA -0.492 51.032 52.037 -0.855 0.000 0.730 124 A CB 1.243 19.624 19.000 -1.031 0.000 1.211 124 A HN 0.211 nan 8.150 nan 0.000 0.439 125 F N 0.544 120.485 119.950 -0.016 0.000 2.650 125 F HA 0.797 5.324 4.527 0.000 0.000 0.320 125 F C 0.550 176.532 175.800 0.303 0.000 1.091 125 F CA -0.699 57.389 58.000 0.146 0.000 0.962 125 F CB 2.110 41.226 39.000 0.194 0.000 1.363 125 F HN 0.591 nan 8.300 nan 0.000 0.482 126 S N 0.415 116.471 115.700 0.595 0.000 2.548 126 S HA 0.640 5.110 4.470 0.000 0.000 0.286 126 S C -1.015 173.768 174.600 0.304 0.000 1.098 126 S CA -1.093 57.362 58.200 0.424 0.000 0.930 126 S CB 2.217 65.538 63.200 0.201 0.000 1.070 126 S HN 0.608 nan 8.310 nan 0.000 0.480 127 R N 1.506 121.919 120.500 -0.146 0.000 2.490 127 R HA 0.262 4.602 4.340 0.000 0.000 0.280 127 R C -0.584 175.580 176.300 -0.226 0.000 1.077 127 R CA -0.270 55.472 56.100 -0.596 0.000 1.065 127 R CB 0.487 30.191 30.300 -0.992 0.000 1.003 127 R HN 0.792 nan 8.270 nan 0.000 0.470 128 N N 2.460 121.065 118.700 -0.158 0.000 2.609 128 N HA 0.073 4.813 4.740 0.000 0.000 0.234 128 N C -0.443 175.063 175.510 -0.006 0.000 1.001 128 N CA -0.143 52.897 53.050 -0.018 0.000 0.926 128 N CB 0.679 39.209 38.487 0.073 0.000 1.130 128 N HN 0.389 nan 8.380 nan 0.000 0.510 129 K N 1.120 121.497 120.400 -0.037 0.000 2.437 129 K HA 0.154 4.474 4.320 0.000 0.000 0.198 129 K C 0.720 177.337 176.600 0.028 0.000 1.024 129 K CA -0.031 56.247 56.287 -0.016 0.000 1.148 129 K CB 0.374 32.835 32.500 -0.065 0.000 0.860 129 K HN 0.335 nan 8.250 nan 0.000 0.515 130 S N 1.555 117.277 115.700 0.037 0.000 2.555 130 S HA -0.089 4.381 4.470 0.000 0.000 0.230 130 S C 0.229 174.860 174.600 0.053 0.000 0.978 130 S CA 0.631 58.846 58.200 0.026 0.000 0.934 130 S CB -0.276 62.927 63.200 0.005 0.000 0.766 130 S HN 0.534 nan 8.310 nan 0.000 0.533 131 E N -1.279 118.995 120.200 0.123 0.000 2.388 131 E HA 0.484 4.834 4.350 0.000 0.000 0.281 131 E C -1.932 174.846 176.600 0.296 0.000 1.046 131 E CA -0.897 55.607 56.400 0.174 0.000 0.825 131 E CB 1.136 30.935 29.700 0.164 0.000 1.243 131 E HN -0.120 nan 8.360 nan 0.000 0.438 132 V N 1.460 121.531 119.914 0.262 0.000 2.531 132 V HA 0.485 4.605 4.120 0.000 0.000 0.301 132 V C -0.160 176.048 176.094 0.191 0.000 1.034 132 V CA -0.769 61.656 62.300 0.209 0.000 0.865 132 V CB 1.681 33.590 31.823 0.143 0.000 0.995 132 V HN 0.684 nan 8.190 nan 0.000 0.424 133 R N 2.768 123.324 120.500 0.094 0.000 2.410 133 R HA 0.695 5.035 4.340 0.000 0.000 0.288 133 R C -0.155 176.068 176.300 -0.129 0.000 1.051 133 R CA -0.009 56.121 56.100 0.050 0.000 1.021 133 R CB 1.365 31.544 30.300 -0.201 0.000 1.032 133 R HN 0.912 nan 8.270 nan 0.000 0.481 134 T N -0.072 114.436 114.554 -0.076 0.000 2.901 134 T HA 0.835 5.185 4.350 0.000 0.000 0.293 134 T C -1.102 173.498 174.700 -0.167 0.000 1.084 134 T CA -0.825 61.189 62.100 -0.143 0.000 1.008 134 T CB 2.016 70.815 68.868 -0.116 0.000 1.170 134 T HN 0.700 nan 8.240 nan 0.000 0.509 135 A N 0.925 123.643 122.820 -0.169 0.000 2.566 135 A HA 0.720 5.040 4.320 0.000 0.000 0.297 135 A C -1.427 176.070 177.584 -0.145 0.000 1.059 135 A CA -0.761 51.174 52.037 -0.170 0.000 0.691 135 A CB 1.687 20.593 19.000 -0.157 0.000 1.282 135 A HN 1.104 nan 8.150 nan 0.000 0.401 136 V N 2.171 121.992 119.914 -0.155 0.000 2.686 136 V HA 0.659 4.779 4.120 0.000 0.000 0.306 136 V C -1.098 174.944 176.094 -0.087 0.000 1.065 136 V CA -0.508 61.718 62.300 -0.124 0.000 0.894 136 V CB 1.637 33.354 31.823 -0.177 0.000 1.004 136 V HN 1.009 nan 8.190 nan 0.000 0.424 137 L N 3.813 125.043 121.223 0.012 0.000 2.362 137 L HA 0.754 5.094 4.340 0.000 0.000 0.275 137 L C -0.508 176.466 176.870 0.173 0.000 0.998 137 L CA 0.033 54.928 54.840 0.091 0.000 0.820 137 L CB 1.704 43.847 42.059 0.139 0.000 1.270 137 L HN 0.860 nan 8.230 nan 0.000 0.415 138 E N 5.069 125.344 120.200 0.125 0.000 2.234 138 E HA 0.575 4.925 4.350 0.000 0.000 0.266 138 E C -1.644 175.072 176.600 0.195 0.000 0.877 138 E CA -0.624 55.850 56.400 0.124 0.000 0.758 138 E CB 1.628 31.341 29.700 0.022 0.000 1.170 138 E HN 0.722 nan 8.360 nan 0.000 0.415 139 I N 2.703 123.434 120.570 0.268 0.000 2.509 139 I HA 0.270 4.440 4.170 0.000 0.000 0.293 139 I C -0.544 175.666 176.117 0.155 0.000 1.020 139 I CA -0.733 60.709 61.300 0.236 0.000 1.088 139 I CB 2.174 40.373 38.000 0.331 0.000 1.267 139 I HN 0.352 nan 8.210 nan 0.000 0.430 140 S N 4.424 120.186 115.700 0.105 0.000 2.652 140 S HA 0.632 5.102 4.470 0.000 0.000 0.252 140 S C 0.314 174.948 174.600 0.056 0.000 1.219 140 S CA 0.265 58.505 58.200 0.067 0.000 1.151 140 S CB 0.430 63.652 63.200 0.036 0.000 1.080 140 S HN 1.131 nan 8.310 nan 0.000 0.481 141 G N 3.934 112.769 108.800 0.058 0.000 2.602 141 G HA2 -0.363 3.597 3.960 0.000 0.000 0.310 141 G HA3 -0.363 3.597 3.960 0.000 0.000 0.310 141 G C 1.254 176.177 174.900 0.040 0.000 1.183 141 G CA 0.810 45.935 45.100 0.041 0.000 0.979 141 G HN 1.285 nan 8.290 nan 0.000 0.545 142 S N 0.741 116.459 115.700 0.031 0.000 2.470 142 S HA 0.125 4.595 4.470 0.000 0.000 0.225 142 S C 1.058 175.683 174.600 0.040 0.000 1.006 142 S CA 1.360 59.577 58.200 0.029 0.000 0.934 142 S CB -0.244 62.969 63.200 0.021 0.000 0.778 142 S HN 0.658 nan 8.310 nan 0.000 0.517 143 E N 1.134 121.364 120.200 0.049 0.000 2.390 143 E HA 0.163 4.513 4.350 0.000 0.000 0.261 143 E C -0.556 176.095 176.600 0.085 0.000 1.076 143 E CA -0.030 56.409 56.400 0.065 0.000 0.905 143 E CB 0.459 30.195 29.700 0.059 0.000 0.984 143 E HN 0.357 nan 8.360 nan 0.000 0.427 144 Q N 1.517 121.377 119.800 0.100 0.000 2.313 144 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 144 Q C -2.179 173.891 176.000 0.117 0.000 0.944 144 Q CA -0.561 55.305 55.803 0.106 0.000 0.881 144 Q CB 1.744 30.528 28.738 0.077 0.000 1.375 144 Q HN 0.553 nan 8.270 nan 0.000 0.422 145 A N 4.529 127.417 122.820 0.113 0.000 2.414 145 A HA 0.839 5.159 4.320 0.000 0.000 0.306 145 A C -1.292 176.298 177.584 0.010 0.000 1.054 145 A CA -0.571 51.500 52.037 0.057 0.000 0.724 145 A CB 1.244 20.253 19.000 0.014 0.000 1.267 145 A HN 0.712 nan 8.150 nan 0.000 0.418 146 I N 1.582 122.170 120.570 0.030 0.000 2.509 146 I HA 0.489 4.659 4.170 0.000 0.000 0.293 146 I C -1.023 175.067 176.117 -0.046 0.000 1.020 146 I CA -0.965 60.361 61.300 0.042 0.000 1.088 146 I CB 2.241 40.362 38.000 0.202 0.000 1.267 146 I HN 0.320 nan 8.210 nan 0.000 0.430 147 V N 5.236 125.031 119.914 -0.198 0.000 2.407 147 V HA 0.648 4.768 4.120 0.000 0.000 0.291 147 V C 0.067 175.921 176.094 -0.400 0.000 1.018 147 V CA -0.449 61.618 62.300 -0.389 0.000 0.842 147 V CB 1.568 33.052 31.823 -0.566 0.000 0.996 147 V HN 0.831 nan 8.190 nan 0.000 0.426 148 A N 3.656 126.076 122.820 -0.668 0.000 2.320 148 A HA 1.033 5.353 4.320 0.000 0.000 0.334 148 A C 0.252 177.008 177.584 -1.380 0.000 1.147 148 A CA 0.076 51.690 52.037 -0.705 0.000 0.820 148 A CB 1.737 20.578 19.000 -0.265 0.000 1.218 148 A HN 1.215 nan 8.150 nan 0.000 0.482 149 G N -0.833 107.449 108.800 -0.863 0.000 2.645 149 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 149 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 149 G C -1.622 173.250 174.900 -0.047 0.000 1.415 149 G CA -0.329 44.314 45.100 -0.761 0.000 0.785 149 G HN 1.071 nan 8.290 nan 0.000 0.483 150 I N -0.199 120.459 120.570 0.146 0.000 2.865 150 I HA 0.731 4.901 4.170 0.000 0.000 0.302 150 I C -1.266 174.943 176.117 0.155 0.000 1.140 150 I CA -0.829 60.639 61.300 0.281 0.000 1.021 150 I CB 2.310 40.509 38.000 0.333 0.000 1.233 150 I HN 0.899 nan 8.210 nan 0.000 0.427 151 E N 4.112 124.393 120.200 0.135 0.000 2.416 151 E HA 0.477 4.827 4.350 0.000 0.000 0.280 151 E C -0.097 176.544 176.600 0.069 0.000 1.055 151 E CA -0.424 56.021 56.400 0.076 0.000 0.825 151 E CB 1.506 31.239 29.700 0.054 0.000 1.312 151 E HN 0.963 nan 8.360 nan 0.000 0.452 152 G N 0.502 109.318 108.800 0.028 0.000 2.148 152 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 152 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 152 G C -0.299 174.602 174.900 0.002 0.000 0.981 152 G CA 0.413 45.522 45.100 0.016 0.000 0.670 152 G HN 0.469 nan 8.290 nan 0.000 0.528 153 L N 2.693 123.909 121.223 -0.012 0.000 2.288 153 L HA 0.642 4.982 4.340 0.000 0.000 0.283 153 L C 0.508 177.313 176.870 -0.109 0.000 1.072 153 L CA -0.411 54.404 54.840 -0.042 0.000 0.862 153 L CB 0.477 42.517 42.059 -0.031 0.000 1.245 153 L HN 0.086 nan 8.230 nan 0.000 0.432 154 T N 4.870 119.358 114.554 -0.109 0.000 2.832 154 T HA 0.572 4.922 4.350 0.000 0.000 0.296 154 T C -0.108 174.475 174.700 -0.194 0.000 0.968 154 T CA -0.133 61.876 62.100 -0.152 0.000 1.107 154 T CB 0.961 69.764 68.868 -0.107 0.000 0.916 154 T HN 0.534 nan 8.240 nan 0.000 0.517 155 V N 2.069 121.798 119.914 -0.307 0.000 3.078 155 V HA 0.926 5.046 4.120 0.000 0.000 0.311 155 V C -1.113 174.810 176.094 -0.285 0.000 1.138 155 V CA -1.203 60.884 62.300 -0.355 0.000 1.007 155 V CB 2.086 33.493 31.823 -0.693 0.000 1.045 155 V HN 0.855 nan 8.190 nan 0.000 0.432 156 L N 1.363 122.555 121.223 -0.052 0.000 2.549 156 L HA 0.666 5.006 4.340 0.000 0.000 0.259 156 L C -1.206 175.736 176.870 0.120 0.000 0.934 156 L CA -0.500 54.352 54.840 0.020 0.000 0.865 156 L CB 2.206 44.166 42.059 -0.166 0.000 1.352 156 L HN 0.853 nan 8.230 nan 0.000 0.410 157 K N 2.250 122.689 120.400 0.065 0.000 2.292 157 K HA 0.348 4.668 4.320 0.000 0.000 0.257 157 K C 0.437 176.955 176.600 -0.136 0.000 0.940 157 K CA -0.199 56.053 56.287 -0.058 0.000 0.811 157 K CB 2.030 34.413 32.500 -0.195 0.000 1.120 157 K HN 0.743 nan 8.250 nan 0.000 0.428 158 S N 0.298 115.927 115.700 -0.118 0.000 2.527 158 S HA -0.013 4.457 4.470 0.000 0.000 0.222 158 S C 0.930 175.486 174.600 -0.072 0.000 0.985 158 S CA 0.370 58.486 58.200 -0.139 0.000 0.921 158 S CB 0.214 63.364 63.200 -0.083 0.000 0.772 158 S HN 0.653 nan 8.310 nan 0.000 0.529 159 T N -1.056 113.467 114.554 -0.052 0.000 2.661 159 T HA 0.517 4.867 4.350 0.000 0.000 0.305 159 T C -0.061 174.621 174.700 -0.030 0.000 1.441 159 T CA 0.290 62.386 62.100 -0.007 0.000 0.999 159 T CB 0.841 69.732 68.868 0.038 0.000 1.650 159 T HN 1.098 nan 8.240 nan 0.000 0.489 160 G N 1.034 109.853 108.800 0.030 0.000 2.225 160 G HA2 -0.034 3.926 3.960 0.000 0.000 0.264 160 G HA3 -0.034 3.926 3.960 0.000 0.000 0.264 160 G C -0.031 174.701 174.900 -0.281 0.000 1.060 160 G CA 0.809 45.922 45.100 0.022 0.000 0.833 160 G HN 1.159 nan 8.290 nan 0.000 0.498 161 S N -0.815 114.755 115.700 -0.217 0.000 2.572 161 S HA 0.681 5.151 4.470 0.000 0.000 0.274 161 S C -0.557 173.989 174.600 -0.089 0.000 1.150 161 S CA -0.307 57.754 58.200 -0.232 0.000 0.944 161 S CB 1.565 64.667 63.200 -0.164 0.000 1.071 161 S HN 0.436 nan 8.310 nan 0.000 0.479 162 E N 1.958 122.113 120.200 -0.074 0.000 2.392 162 E HA 0.625 4.975 4.350 0.000 0.000 0.269 162 E C -1.866 174.813 176.600 0.133 0.000 0.924 162 E CA -0.836 55.616 56.400 0.086 0.000 0.784 162 E CB 2.149 31.941 29.700 0.153 0.000 1.292 162 E HN 0.427 nan 8.360 nan 0.000 0.447 163 F N 2.308 122.249 119.950 -0.015 0.000 3.152 163 F HA 0.275 4.802 4.527 0.000 0.000 0.367 163 F C -1.675 174.242 175.800 0.195 0.000 1.272 163 F CA -0.195 57.793 58.000 -0.020 0.000 1.172 163 F CB 0.645 39.657 39.000 0.019 0.000 1.552 163 F HN 0.627 nan 8.300 nan 0.000 0.616 164 H N 1.621 120.608 119.070 -0.138 0.000 2.990 164 H HA 0.723 5.279 4.556 0.000 0.000 0.336 164 H C 0.448 175.644 175.328 -0.220 0.000 1.306 164 H CA -1.289 54.682 56.048 -0.127 0.000 1.118 164 H CB 1.465 31.195 29.762 -0.053 0.000 1.856 164 H HN 0.785 nan 8.280 nan 0.000 0.538 165 G N -0.517 108.188 108.800 -0.159 0.000 2.157 165 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 165 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 165 G C -0.024 174.751 174.900 -0.208 0.000 0.979 165 G CA 0.181 45.188 45.100 -0.154 0.000 0.650 165 G HN 0.838 nan 8.290 nan 0.000 0.529 166 F N 0.326 120.130 119.950 -0.242 0.000 2.380 166 F HA 0.752 5.279 4.527 0.000 0.000 0.325 166 F C -1.497 174.260 175.800 -0.072 0.000 1.136 166 F CA -3.308 54.587 58.000 -0.174 0.000 1.171 166 F CB -0.693 38.165 39.000 -0.236 0.000 1.230 166 F HN -0.044 nan 8.300 nan 0.000 0.554 167 P HA 0.242 nan 4.420 nan 0.000 0.269 167 P C -1.045 176.317 177.300 0.103 0.000 1.209 167 P CA -0.389 62.745 63.100 0.056 0.000 0.776 167 P CB 0.520 32.274 31.700 0.090 0.000 0.876 168 R N 2.209 122.718 120.500 0.016 0.000 2.423 168 R HA 0.187 4.527 4.340 0.000 0.000 0.293 168 R C 0.159 176.483 176.300 0.040 0.000 1.196 168 R CA -0.594 55.534 56.100 0.046 0.000 1.262 168 R CB 0.422 30.702 30.300 -0.034 0.000 1.116 168 R HN 0.572 nan 8.270 nan 0.000 0.566 169 D N 1.640 122.084 120.400 0.073 0.000 2.414 169 D HA -0.039 4.601 4.640 0.000 0.000 0.259 169 D C 0.808 177.095 176.300 -0.022 0.000 1.269 169 D CA -0.545 53.472 54.000 0.029 0.000 1.028 169 D CB 0.845 41.685 40.800 0.067 0.000 1.093 169 D HN 0.306 nan 8.370 nan 0.000 0.545 170 K N -1.026 119.287 120.400 -0.145 0.000 2.515 170 K HA -0.150 4.170 4.320 0.000 0.000 0.196 170 K C 0.363 176.764 176.600 -0.331 0.000 1.038 170 K CA 0.983 57.096 56.287 -0.289 0.000 0.967 170 K CB -0.397 31.828 32.500 -0.458 0.000 0.780 170 K HN 0.348 nan 8.250 nan 0.000 0.483 171 Y N 1.152 121.477 120.300 0.042 0.000 2.612 171 Y HA 0.228 4.778 4.550 0.000 0.000 0.250 171 Y C -0.065 175.871 175.900 0.059 0.000 1.175 171 Y CA -0.573 57.551 58.100 0.041 0.000 1.205 171 Y CB 0.819 39.299 38.460 0.034 0.000 1.201 171 Y HN -0.126 nan 8.280 nan 0.000 0.532 172 T N 0.693 115.359 114.554 0.187 0.000 2.728 172 T HA 0.222 4.572 4.350 0.000 0.000 0.296 172 T C 1.179 175.981 174.700 0.170 0.000 0.940 172 T CA 0.261 62.478 62.100 0.195 0.000 1.013 172 T CB 0.945 69.951 68.868 0.230 0.000 0.912 172 T HN 0.432 nan 8.240 nan 0.000 0.484 173 T N 0.822 115.477 114.554 0.168 0.000 2.975 173 T HA 0.216 4.566 4.350 0.000 0.000 0.257 173 T C 0.604 175.409 174.700 0.176 0.000 1.003 173 T CA -0.480 61.704 62.100 0.141 0.000 0.932 173 T CB -0.072 68.856 68.868 0.101 0.000 1.087 173 T HN 0.313 nan 8.240 nan 0.000 0.512 174 L N 3.553 124.911 121.223 0.225 0.000 2.513 174 L HA 0.289 4.629 4.340 0.000 0.000 0.272 174 L C -0.097 177.017 176.870 0.406 0.000 1.187 174 L CA 0.300 55.300 54.840 0.267 0.000 0.895 174 L CB 0.202 42.363 42.059 0.170 0.000 1.147 174 L HN 0.179 nan 8.230 nan 0.000 0.483 175 Q N 4.140 124.132 119.800 0.319 0.000 2.259 175 Q HA 0.270 4.610 4.340 0.000 0.000 0.246 175 Q C -0.397 175.821 176.000 0.363 0.000 0.920 175 Q CA -0.337 55.633 55.803 0.279 0.000 0.895 175 Q CB 1.032 29.877 28.738 0.178 0.000 1.220 175 Q HN 0.632 nan 8.270 nan 0.000 0.439 176 E N 0.604 120.958 120.200 0.256 0.000 2.404 176 E HA 0.208 4.558 4.350 0.000 0.000 0.261 176 E C -0.316 176.432 176.600 0.248 0.000 1.074 176 E CA 0.252 56.813 56.400 0.268 0.000 0.917 176 E CB 0.800 30.547 29.700 0.078 0.000 0.965 176 E HN 0.355 nan 8.360 nan 0.000 0.433 177 T N -0.300 114.437 114.554 0.305 0.000 2.923 177 T HA 0.248 4.598 4.350 0.000 0.000 0.311 177 T C 0.055 174.935 174.700 0.300 0.000 1.183 177 T CA -0.521 61.732 62.100 0.255 0.000 1.020 177 T CB 1.413 70.431 68.868 0.251 0.000 1.165 177 T HN 0.536 nan 8.240 nan 0.000 0.482 178 T N -0.300 114.387 114.554 0.222 0.000 3.084 178 T HA 0.374 4.724 4.350 0.000 0.000 0.270 178 T C -0.244 174.568 174.700 0.187 0.000 1.008 178 T CA -0.258 61.983 62.100 0.235 0.000 0.900 178 T CB 0.119 69.080 68.868 0.154 0.000 1.084 178 T HN 0.471 nan 8.240 nan 0.000 0.538 179 D N 1.374 121.873 120.400 0.165 0.000 2.470 179 D HA 0.346 4.986 4.640 0.000 0.000 0.233 179 D C -0.657 175.734 176.300 0.152 0.000 1.372 179 D CA -0.416 53.669 54.000 0.142 0.000 0.994 179 D CB 1.725 42.605 40.800 0.132 0.000 1.377 179 D HN 0.655 nan 8.370 nan 0.000 0.586 180 R N 2.141 122.710 120.500 0.115 0.000 2.752 180 R HA 0.611 4.951 4.340 0.000 0.000 0.271 180 R C -0.927 175.374 176.300 0.003 0.000 1.026 180 R CA -0.910 55.262 56.100 0.119 0.000 0.901 180 R CB 0.840 31.211 30.300 0.119 0.000 1.243 180 R HN 0.150 nan 8.270 nan 0.000 0.463 181 I N 1.476 121.999 120.570 -0.077 0.000 2.472 181 I HA 0.233 4.403 4.170 0.000 0.000 0.290 181 I C -0.720 175.267 176.117 -0.216 0.000 1.016 181 I CA -0.973 60.169 61.300 -0.263 0.000 1.348 181 I CB 1.565 39.217 38.000 -0.581 0.000 1.417 181 I HN 0.431 nan 8.210 nan 0.000 0.521 182 L N 7.246 128.351 121.223 -0.197 0.000 2.377 182 L HA 0.697 5.037 4.340 0.000 0.000 0.270 182 L C -0.600 176.245 176.870 -0.040 0.000 0.991 182 L CA -0.064 54.703 54.840 -0.121 0.000 0.851 182 L CB 1.115 43.117 42.059 -0.094 0.000 1.218 182 L HN 0.622 nan 8.230 nan 0.000 0.420 183 A N 3.070 125.801 122.820 -0.148 0.000 2.386 183 A HA 0.909 5.229 4.320 0.000 0.000 0.311 183 A C -0.511 176.978 177.584 -0.159 0.000 1.068 183 A CA -0.278 51.658 52.037 -0.168 0.000 0.743 183 A CB 1.831 20.641 19.000 -0.316 0.000 1.258 183 A HN 0.644 nan 8.150 nan 0.000 0.429 184 T N 0.042 114.466 114.554 -0.216 0.000 2.739 184 T HA 0.504 4.854 4.350 0.000 0.000 0.303 184 T C -2.125 172.434 174.700 -0.236 0.000 1.389 184 T CA -0.571 61.403 62.100 -0.210 0.000 1.001 184 T CB 1.476 70.236 68.868 -0.180 0.000 1.436 184 T HN 0.546 nan 8.240 nan 0.000 0.500 185 D N 1.902 122.191 120.400 -0.185 0.000 2.303 185 D HA 0.420 5.060 4.640 0.000 0.000 0.236 185 D C -0.296 175.922 176.300 -0.136 0.000 1.068 185 D CA -0.136 53.770 54.000 -0.157 0.000 0.830 185 D CB 1.818 42.542 40.800 -0.127 0.000 1.109 185 D HN 0.308 nan 8.370 nan 0.000 0.496 186 V N 2.496 122.323 119.914 -0.144 0.000 2.387 186 V HA 0.121 4.241 4.120 0.000 0.000 0.260 186 V C 0.399 176.479 176.094 -0.022 0.000 1.054 186 V CA 0.116 62.357 62.300 -0.098 0.000 0.967 186 V CB 0.445 32.196 31.823 -0.121 0.000 1.036 186 V HN 0.411 nan 8.190 nan 0.000 0.481 187 S N 4.514 120.214 115.700 0.000 0.000 2.566 187 S HA 0.791 5.261 4.470 0.000 0.000 0.324 187 S C 0.027 174.669 174.600 0.070 0.000 1.081 187 S CA -0.401 57.821 58.200 0.037 0.000 1.105 187 S CB 1.390 64.603 63.200 0.023 0.000 0.981 187 S HN 0.960 nan 8.310 nan 0.000 0.464 188 A N 4.065 126.965 122.820 0.133 0.000 2.422 188 A HA 0.839 5.159 4.320 0.000 0.000 0.302 188 A C -0.578 177.147 177.584 0.235 0.000 1.041 188 A CA -0.893 51.273 52.037 0.216 0.000 0.708 188 A CB 1.275 20.447 19.000 0.286 0.000 1.257 188 A HN 0.729 nan 8.150 nan 0.000 0.414 189 R N 0.969 121.602 120.500 0.222 0.000 2.532 189 R HA 0.531 4.872 4.340 0.000 0.000 0.297 189 R C -1.704 174.778 176.300 0.302 0.000 0.984 189 R CA -0.296 55.846 56.100 0.069 0.000 0.884 189 R CB 1.764 32.187 30.300 0.206 0.000 1.182 189 R HN 0.825 nan 8.270 nan 0.000 0.442 190 W N 1.516 122.867 121.300 0.084 0.000 2.736 190 W HA 0.588 5.248 4.660 0.000 0.000 0.335 190 W C -0.652 175.776 176.519 -0.152 0.000 1.059 190 W CA -1.335 56.008 57.345 -0.004 0.000 1.226 190 W CB 0.856 30.227 29.460 -0.148 0.000 1.416 190 W HN 0.264 nan 8.180 nan 0.000 0.505 191 R N 2.971 123.534 120.500 0.105 0.000 2.255 191 R HA 0.348 4.688 4.340 0.000 0.000 0.326 191 R C -1.179 175.097 176.300 -0.039 0.000 0.986 191 R CA -0.661 55.397 56.100 -0.071 0.000 0.847 191 R CB 0.516 30.836 30.300 0.033 0.000 1.111 191 R HN 0.655 nan 8.270 nan 0.000 0.452 192 Y N 2.522 122.897 120.300 0.124 0.000 2.304 192 Y HA 0.049 4.599 4.550 0.000 0.000 0.327 192 Y C 1.471 177.422 175.900 0.085 0.000 1.209 192 Y CA -0.249 57.938 58.100 0.144 0.000 1.299 192 Y CB 1.034 39.598 38.460 0.173 0.000 1.249 192 Y HN 0.648 nan 8.280 nan 0.000 0.519 193 N N -0.563 118.296 118.700 0.265 0.000 2.336 193 N HA -0.001 4.739 4.740 0.000 0.000 0.189 193 N C 0.067 175.664 175.510 0.144 0.000 1.113 193 N CA 0.322 53.473 53.050 0.169 0.000 0.858 193 N CB 0.640 39.212 38.487 0.141 0.000 0.970 193 N HN 0.532 nan 8.380 nan 0.000 0.471 194 T N -0.540 114.108 114.554 0.157 0.000 2.853 194 T HA 0.230 4.580 4.350 0.000 0.000 0.311 194 T C 0.507 175.250 174.700 0.073 0.000 1.307 194 T CA -0.706 61.449 62.100 0.091 0.000 1.019 194 T CB 1.766 70.660 68.868 0.042 0.000 1.264 194 T HN -0.059 nan 8.240 nan 0.000 0.497 195 V N 0.497 120.450 119.914 0.065 0.000 3.608 195 V HA 0.326 4.446 4.120 0.000 0.000 0.269 195 V C 0.868 176.937 176.094 -0.042 0.000 1.245 195 V CA 0.875 63.239 62.300 0.107 0.000 1.138 195 V CB -1.024 30.892 31.823 0.156 0.000 0.841 195 V HN 0.869 nan 8.190 nan 0.000 0.451 196 E N 1.399 121.539 120.200 -0.101 0.000 1.814 196 E HA 0.528 4.878 4.350 0.000 0.000 0.264 196 E C -0.728 175.679 176.600 -0.322 0.000 1.179 196 E CA -0.194 56.108 56.400 -0.163 0.000 0.972 196 E CB 0.736 30.387 29.700 -0.082 0.000 1.077 196 E HN 0.331 nan 8.360 nan 0.000 0.417 197 V N 2.117 121.642 119.914 -0.649 0.000 2.971 197 V HA 0.104 4.224 4.120 0.000 0.000 0.309 197 V C -0.452 175.136 176.094 -0.843 0.000 1.130 197 V CA -1.070 60.738 62.300 -0.820 0.000 0.964 197 V CB 2.181 33.247 31.823 -1.262 0.000 1.029 197 V HN 0.626 nan 8.190 nan 0.000 0.427 198 D N 2.432 122.571 120.400 -0.435 0.000 2.619 198 D HA 0.160 4.800 4.640 0.000 0.000 0.224 198 D C 1.006 177.226 176.300 -0.134 0.000 1.133 198 D CA -0.105 53.772 54.000 -0.205 0.000 1.017 198 D CB 0.026 40.785 40.800 -0.070 0.000 1.077 198 D HN 0.369 nan 8.370 nan 0.000 0.503 199 F N 1.002 120.947 119.950 -0.010 0.000 2.082 199 F HA -0.285 4.242 4.527 0.000 0.000 0.298 199 F C 2.075 177.976 175.800 0.168 0.000 1.091 199 F CA 1.377 59.410 58.000 0.056 0.000 1.230 199 F CB -0.440 38.587 39.000 0.045 0.000 0.983 199 F HN 0.265 nan 8.300 nan 0.000 0.485 200 D N -0.283 120.307 120.400 0.316 0.000 2.117 200 D HA -0.104 4.536 4.640 0.000 0.000 0.198 200 D C 2.342 178.796 176.300 0.258 0.000 0.982 200 D CA 1.461 55.625 54.000 0.274 0.000 0.828 200 D CB -0.714 40.204 40.800 0.196 0.000 0.967 200 D HN 0.241 nan 8.370 nan 0.000 0.464 201 A N 0.393 123.317 122.820 0.173 0.000 1.902 201 A HA -0.128 4.192 4.320 0.000 0.000 0.217 201 A C 2.455 180.125 177.584 0.143 0.000 1.181 201 A CA 1.253 53.372 52.037 0.137 0.000 0.623 201 A CB -0.665 18.388 19.000 0.088 0.000 0.818 201 A HN 0.155 nan 8.150 nan 0.000 0.443 202 V N -1.420 118.578 119.914 0.140 0.000 2.427 202 V HA -0.257 3.863 4.120 0.000 0.000 0.248 202 V C 2.331 178.472 176.094 0.079 0.000 1.051 202 V CA 1.916 64.241 62.300 0.041 0.000 1.048 202 V CB -1.129 30.734 31.823 0.067 0.000 0.666 202 V HN 0.715 nan 8.190 nan 0.000 0.456 203 Y N 1.728 122.158 120.300 0.216 0.000 2.128 203 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 203 Y C 2.429 178.401 175.900 0.120 0.000 1.154 203 Y CA 1.783 60.059 58.100 0.293 0.000 1.149 203 Y CB -0.544 38.140 38.460 0.372 0.000 0.976 203 Y HN 0.140 nan 8.280 nan 0.000 0.505 204 A N -0.731 122.208 122.820 0.199 0.000 1.883 204 A HA -0.246 4.074 4.320 0.000 0.000 0.217 204 A C 2.498 180.042 177.584 -0.066 0.000 1.186 204 A CA 2.155 54.226 52.037 0.057 0.000 0.624 204 A CB -1.514 17.561 19.000 0.125 0.000 0.822 204 A HN 0.551 nan 8.150 nan 0.000 0.444 205 S N -0.768 114.914 115.700 -0.030 0.000 2.343 205 S HA -0.137 4.333 4.470 0.000 0.000 0.219 205 S C 1.942 176.467 174.600 -0.125 0.000 1.033 205 S CA 1.684 59.877 58.200 -0.012 0.000 1.014 205 S CB -0.613 62.687 63.200 0.166 0.000 0.915 205 S HN 0.310 nan 8.310 nan 0.000 0.435 206 V N 2.827 122.545 119.914 -0.326 0.000 2.282 206 V HA -0.215 3.905 4.120 0.000 0.000 0.249 206 V C 2.725 178.575 176.094 -0.406 0.000 1.057 206 V CA 2.437 64.424 62.300 -0.521 0.000 1.032 206 V CB -0.889 30.245 31.823 -1.148 0.000 0.645 206 V HN 0.540 nan 8.190 nan 0.000 0.447 207 R N 0.259 120.508 120.500 -0.419 0.000 2.083 207 R HA -0.166 4.174 4.340 0.000 0.000 0.237 207 R C 2.346 178.534 176.300 -0.187 0.000 1.137 207 R CA 2.091 58.001 56.100 -0.317 0.000 0.951 207 R CB -0.888 29.171 30.300 -0.401 0.000 0.851 207 R HN 0.519 nan 8.270 nan 0.000 0.434 208 G N 1.066 109.773 108.800 -0.154 0.000 2.442 208 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 208 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 208 G C 1.511 176.367 174.900 -0.074 0.000 1.141 208 G CA 0.878 45.925 45.100 -0.088 0.000 0.763 208 G HN 0.270 nan 8.290 nan 0.000 0.554 209 L N -0.167 121.000 121.223 -0.093 0.000 2.056 209 L HA 0.038 4.378 4.340 0.000 0.000 0.207 209 L C 2.898 179.728 176.870 -0.067 0.000 1.078 209 L CA 0.432 55.227 54.840 -0.075 0.000 0.749 209 L CB -0.478 41.531 42.059 -0.085 0.000 0.901 209 L HN 0.170 nan 8.230 nan 0.000 0.433 210 L N -0.787 120.380 121.223 -0.093 0.000 2.017 210 L HA -0.240 4.100 4.340 0.000 0.000 0.208 210 L C 2.607 179.483 176.870 0.011 0.000 1.073 210 L CA 0.853 55.662 54.840 -0.052 0.000 0.745 210 L CB -0.534 41.477 42.059 -0.080 0.000 0.894 210 L HN 0.210 nan 8.230 nan 0.000 0.432 211 L N 0.317 121.533 121.223 -0.012 0.000 2.012 211 L HA -0.243 4.097 4.340 0.000 0.000 0.210 211 L C 2.634 179.552 176.870 0.081 0.000 1.073 211 L CA 1.799 56.658 54.840 0.032 0.000 0.748 211 L CB -0.750 41.301 42.059 -0.014 0.000 0.891 211 L HN 0.208 nan 8.230 nan 0.000 0.431 212 K N -0.978 119.438 120.400 0.027 0.000 2.026 212 K HA -0.165 4.155 4.320 0.000 0.000 0.208 212 K C 1.982 178.593 176.600 0.020 0.000 1.048 212 K CA 1.394 57.691 56.287 0.017 0.000 0.929 212 K CB -0.152 32.343 32.500 -0.009 0.000 0.713 212 K HN 0.309 nan 8.250 nan 0.000 0.439 213 A N 0.573 123.405 122.820 0.020 0.000 1.933 213 A HA -0.141 4.179 4.320 0.000 0.000 0.218 213 A C 1.965 179.565 177.584 0.027 0.000 1.175 213 A CA 1.201 53.245 52.037 0.011 0.000 0.628 213 A CB -0.727 18.274 19.000 0.002 0.000 0.814 213 A HN 0.537 nan 8.150 nan 0.000 0.444 214 F N 0.916 120.837 119.950 -0.049 0.000 2.113 214 F HA 0.001 4.528 4.527 0.000 0.000 0.297 214 F C 2.489 178.260 175.800 -0.049 0.000 1.103 214 F CA 1.218 59.187 58.000 -0.052 0.000 1.248 214 F CB -0.485 38.479 39.000 -0.060 0.000 0.999 214 F HN 0.236 nan 8.300 nan 0.000 0.475 215 A N -0.021 122.780 122.820 -0.031 0.000 1.873 215 A HA -0.169 4.151 4.320 0.000 0.000 0.215 215 A C 2.094 179.596 177.584 -0.136 0.000 1.186 215 A CA 1.865 53.840 52.037 -0.104 0.000 0.616 215 A CB -0.861 18.159 19.000 0.033 0.000 0.823 215 A HN 0.540 nan 8.150 nan 0.000 0.442 216 E N -0.586 119.566 120.200 -0.079 0.000 2.299 216 E HA 0.006 4.356 4.350 0.000 0.000 0.193 216 E C -0.122 176.448 176.600 -0.050 0.000 0.998 216 E CA 0.438 56.806 56.400 -0.053 0.000 0.851 216 E CB 0.014 29.699 29.700 -0.025 0.000 0.795 216 E HN 0.423 nan 8.360 nan 0.000 0.492 217 T N 0.973 115.476 114.554 -0.085 0.000 2.799 217 T HA 0.000 4.350 4.350 0.000 0.000 0.296 217 T C -0.335 174.321 174.700 -0.074 0.000 0.947 217 T CA -0.069 61.995 62.100 -0.059 0.000 1.141 217 T CB 0.258 69.083 68.868 -0.071 0.000 0.891 217 T HN 0.124 nan 8.240 nan 0.000 0.533 218 H N 3.057 122.085 119.070 -0.070 0.000 3.160 218 H HA 0.273 4.829 4.556 0.000 0.000 0.257 218 H C 0.521 175.818 175.328 -0.053 0.000 1.140 218 H CA -0.019 55.993 56.048 -0.061 0.000 1.492 218 H CB -0.086 29.660 29.762 -0.027 0.000 1.529 218 H HN 0.498 nan 8.280 nan 0.000 0.490 219 S N 4.754 120.203 115.700 -0.418 0.000 2.498 219 S HA 0.070 4.540 4.470 0.000 0.000 0.281 219 S C 1.160 175.604 174.600 -0.259 0.000 1.265 219 S CA -0.551 57.477 58.200 -0.287 0.000 1.071 219 S CB 0.095 63.138 63.200 -0.262 0.000 0.894 219 S HN 0.802 nan 8.310 nan 0.000 0.491 220 L N 3.853 125.009 121.223 -0.112 0.000 2.616 220 L HA 0.481 4.821 4.340 0.000 0.000 0.229 220 L C 0.626 177.516 176.870 0.033 0.000 1.110 220 L CA 0.039 54.837 54.840 -0.069 0.000 0.884 220 L CB 0.035 42.069 42.059 -0.043 0.000 1.115 220 L HN 0.765 nan 8.230 nan 0.000 0.481 221 A N -0.742 122.096 122.820 0.030 0.000 2.586 221 A HA 0.234 4.554 4.320 0.000 0.000 0.296 221 A C 0.013 177.587 177.584 -0.016 0.000 1.040 221 A CA -0.619 51.461 52.037 0.071 0.000 0.701 221 A CB 0.450 19.555 19.000 0.176 0.000 1.277 221 A HN -0.033 nan 8.150 nan 0.000 0.413 222 L N 0.389 121.567 121.223 -0.074 0.000 2.127 222 L HA -0.245 4.095 4.340 0.000 0.000 0.211 222 L C 2.434 179.306 176.870 0.003 0.000 1.089 222 L CA 2.187 57.000 54.840 -0.046 0.000 0.757 222 L CB -0.128 41.880 42.059 -0.084 0.000 0.899 222 L HN 1.038 nan 8.230 nan 0.000 0.434 223 Q N -0.572 119.234 119.800 0.009 0.000 2.061 223 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 223 Q C 2.082 178.124 176.000 0.071 0.000 0.984 223 Q CA 2.196 58.023 55.803 0.040 0.000 0.846 223 Q CB -0.311 28.450 28.738 0.039 0.000 0.902 223 Q HN 0.518 nan 8.270 nan 0.000 0.421 224 Q N -0.301 119.532 119.800 0.055 0.000 2.050 224 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 224 Q C 1.730 177.790 176.000 0.099 0.000 0.980 224 Q CA 1.938 57.785 55.803 0.074 0.000 0.840 224 Q CB -0.120 28.639 28.738 0.035 0.000 0.898 224 Q HN 0.386 nan 8.270 nan 0.000 0.424 225 T N 1.559 116.140 114.554 0.044 0.000 2.665 225 T HA -0.228 4.122 4.350 0.000 0.000 0.268 225 T C 1.722 176.469 174.700 0.078 0.000 1.035 225 T CA 1.771 63.890 62.100 0.031 0.000 1.151 225 T CB -0.307 68.560 68.868 -0.002 0.000 0.862 225 T HN 0.412 nan 8.240 nan 0.000 0.438 226 M N -0.220 119.435 119.600 0.091 0.000 2.159 226 M HA -0.140 4.340 4.480 0.000 0.000 0.263 226 M C 2.119 178.468 176.300 0.082 0.000 1.063 226 M CA 1.605 56.954 55.300 0.083 0.000 1.110 226 M CB -0.233 32.408 32.600 0.070 0.000 1.374 226 M HN 0.334 nan 8.290 nan 0.000 0.411 227 Y N 1.322 121.626 120.300 0.007 0.000 2.163 227 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 227 Y C 2.174 178.076 175.900 0.003 0.000 1.136 227 Y CA 1.891 59.993 58.100 0.003 0.000 1.147 227 Y CB -0.171 38.291 38.460 0.003 0.000 0.987 227 Y HN 0.272 nan 8.280 nan 0.000 0.509 228 E N 0.002 120.219 120.200 0.028 0.000 2.077 228 E HA -0.223 4.127 4.350 0.000 0.000 0.193 228 E C 2.265 178.810 176.600 -0.092 0.000 0.989 228 E CA 1.588 57.961 56.400 -0.045 0.000 0.800 228 E CB -0.473 29.245 29.700 0.030 0.000 0.746 228 E HN 0.597 nan 8.360 nan 0.000 0.452 229 M N -0.047 119.525 119.600 -0.046 0.000 2.080 229 M HA -0.120 4.360 4.480 0.000 0.000 0.260 229 M C 2.336 178.578 176.300 -0.097 0.000 1.068 229 M CA 1.991 57.265 55.300 -0.043 0.000 1.109 229 M CB -0.539 32.066 32.600 0.008 0.000 1.342 229 M HN 0.151 nan 8.290 nan 0.000 0.405 230 G N -0.768 107.954 108.800 -0.129 0.000 2.448 230 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 230 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 230 G C 1.568 176.340 174.900 -0.215 0.000 1.135 230 G CA 0.464 45.472 45.100 -0.154 0.000 0.784 230 G HN 0.364 nan 8.290 nan 0.000 0.543 231 R N 0.391 120.697 120.500 -0.322 0.000 2.073 231 R HA 0.025 4.365 4.340 0.000 0.000 0.234 231 R C 2.867 179.069 176.300 -0.163 0.000 1.134 231 R CA 1.397 57.310 56.100 -0.312 0.000 0.952 231 R CB -0.327 29.741 30.300 -0.387 0.000 0.850 231 R HN 0.267 nan 8.270 nan 0.000 0.433 232 A N 0.112 122.853 122.820 -0.131 0.000 1.933 232 A HA -0.105 4.215 4.320 0.000 0.000 0.218 232 A C 2.223 179.758 177.584 -0.082 0.000 1.175 232 A CA 1.513 53.495 52.037 -0.091 0.000 0.628 232 A CB -0.441 18.514 19.000 -0.076 0.000 0.814 232 A HN 0.234 nan 8.150 nan 0.000 0.444 233 V N 0.519 120.377 119.914 -0.093 0.000 2.307 233 V HA -0.218 3.902 4.120 0.000 0.000 0.245 233 V C 2.430 178.512 176.094 -0.020 0.000 1.045 233 V CA 1.742 63.999 62.300 -0.073 0.000 1.024 233 V CB -0.576 31.148 31.823 -0.164 0.000 0.651 233 V HN 0.518 nan 8.190 nan 0.000 0.449 234 I N 0.116 120.657 120.570 -0.048 0.000 2.252 234 I HA -0.188 3.982 4.170 0.000 0.000 0.245 234 I C 2.467 178.572 176.117 -0.020 0.000 1.102 234 I CA 1.543 62.832 61.300 -0.018 0.000 1.385 234 I CB -1.296 36.684 38.000 -0.033 0.000 1.064 234 I HN 0.466 nan 8.210 nan 0.000 0.414 235 E N 0.209 120.379 120.200 -0.049 0.000 2.204 235 E HA -0.140 4.210 4.350 0.000 0.000 0.194 235 E C 1.926 178.477 176.600 -0.081 0.000 0.989 235 E CA 1.465 57.833 56.400 -0.054 0.000 0.824 235 E CB 0.000 29.665 29.700 -0.058 0.000 0.756 235 E HN 0.458 nan 8.360 nan 0.000 0.477 236 T N -0.764 113.721 114.554 -0.115 0.000 3.031 236 T HA 0.006 4.356 4.350 0.000 0.000 0.254 236 T C -0.026 174.406 174.700 -0.446 0.000 1.060 236 T CA 0.580 62.521 62.100 -0.266 0.000 1.135 236 T CB 0.057 68.736 68.868 -0.315 0.000 0.896 236 T HN 0.122 nan 8.240 nan 0.000 0.472 237 H N 0.535 119.579 119.070 -0.043 0.000 2.685 237 H HA 0.309 4.865 4.556 0.000 0.000 0.307 237 H C -2.038 173.302 175.328 0.021 0.000 1.017 237 H CA -1.971 54.071 56.048 -0.010 0.000 1.237 237 H CB 1.622 31.380 29.762 -0.008 0.000 1.409 237 H HN -0.043 nan 8.280 nan 0.000 0.488 238 P HA -0.191 nan 4.420 nan 0.000 0.218 238 P C 1.348 178.722 177.300 0.124 0.000 1.149 238 P CA 0.996 64.146 63.100 0.082 0.000 0.817 238 P CB 0.459 32.187 31.700 0.047 0.000 0.785 239 E N -0.274 120.027 120.200 0.168 0.000 2.478 239 E HA -0.065 4.285 4.350 0.000 0.000 0.198 239 E C 0.487 177.270 176.600 0.305 0.000 1.046 239 E CA 0.491 57.014 56.400 0.206 0.000 0.870 239 E CB -0.475 29.332 29.700 0.177 0.000 0.818 239 E HN 0.303 nan 8.360 nan 0.000 0.527 240 I N 1.878 122.603 120.570 0.258 0.000 2.359 240 I HA 0.082 4.252 4.170 0.000 0.000 0.294 240 I C 0.393 176.598 176.117 0.146 0.000 0.987 240 I CA -0.479 60.943 61.300 0.203 0.000 1.225 240 I CB 1.454 39.530 38.000 0.126 0.000 1.366 240 I HN -0.239 nan 8.210 nan 0.000 0.466 241 D N 3.731 124.216 120.400 0.143 0.000 2.324 241 D HA 0.039 4.679 4.640 0.000 0.000 0.212 241 D C -0.008 176.364 176.300 0.120 0.000 0.984 241 D CA 0.868 54.945 54.000 0.127 0.000 0.885 241 D CB 0.570 41.452 40.800 0.136 0.000 0.996 241 D HN 0.716 nan 8.370 nan 0.000 0.505 242 E N -0.686 119.601 120.200 0.145 0.000 2.388 242 E HA 0.400 4.750 4.350 0.000 0.000 0.280 242 E C -1.331 175.368 176.600 0.164 0.000 1.019 242 E CA -0.802 55.672 56.400 0.123 0.000 0.806 242 E CB 1.625 31.393 29.700 0.114 0.000 1.246 242 E HN -0.060 nan 8.360 nan 0.000 0.443 243 I N 1.113 121.738 120.570 0.091 0.000 2.499 243 I HA 0.422 4.592 4.170 0.000 0.000 0.288 243 I C -1.486 174.635 176.117 0.007 0.000 1.048 243 I CA -0.732 60.649 61.300 0.136 0.000 1.062 243 I CB 1.374 39.450 38.000 0.127 0.000 1.238 243 I HN 0.492 nan 8.210 nan 0.000 0.426 244 K N 8.077 128.455 120.400 -0.036 0.000 2.182 244 K HA 0.665 4.985 4.320 0.000 0.000 0.262 244 K C -1.143 175.443 176.600 -0.023 0.000 0.957 244 K CA -0.659 55.533 56.287 -0.157 0.000 0.842 244 K CB 2.209 34.430 32.500 -0.466 0.000 1.099 244 K HN 0.570 nan 8.250 nan 0.000 0.438 245 M N 0.883 120.467 119.600 -0.027 0.000 2.518 245 M HA 0.228 4.708 4.480 0.000 0.000 0.300 245 M C -0.835 175.464 176.300 -0.003 0.000 1.175 245 M CA -0.638 54.668 55.300 0.010 0.000 0.890 245 M CB 2.528 35.140 32.600 0.020 0.000 1.710 245 M HN 0.433 nan 8.290 nan 0.000 0.453 246 S N 3.671 119.376 115.700 0.009 0.000 2.745 246 S HA 0.656 5.127 4.470 0.000 0.000 0.283 246 S C -1.477 173.126 174.600 0.006 0.000 1.170 246 S CA -0.644 57.563 58.200 0.011 0.000 1.119 246 S CB 0.335 63.547 63.200 0.020 0.000 1.035 246 S HN 0.655 nan 8.310 nan 0.000 0.483 247 L N 7.053 128.278 121.223 0.004 0.000 2.316 247 L HA 0.540 4.880 4.340 0.000 0.000 0.280 247 L C -2.216 174.649 176.870 -0.007 0.000 1.006 247 L CA -2.093 52.737 54.840 -0.017 0.000 0.836 247 L CB 1.977 44.024 42.059 -0.019 0.000 1.221 247 L HN 0.440 nan 8.230 nan 0.000 0.418 248 P HA 0.066 nan 4.420 nan 0.000 0.278 248 P C -0.971 176.292 177.300 -0.061 0.000 1.238 248 P CA -0.496 62.626 63.100 0.037 0.000 0.794 248 P CB 1.226 32.875 31.700 -0.084 0.000 0.955 249 N N 2.376 121.028 118.700 -0.080 0.000 2.678 249 N HA 0.067 4.807 4.740 0.000 0.000 0.231 249 N C -0.367 174.869 175.510 -0.457 0.000 1.038 249 N CA -0.245 52.625 53.050 -0.299 0.000 0.932 249 N CB -0.070 38.193 38.487 -0.373 0.000 1.176 249 N HN 0.130 nan 8.380 nan 0.000 0.511 250 K N 3.118 123.343 120.400 -0.291 0.000 2.166 250 K HA 0.046 4.366 4.320 0.000 0.000 0.273 250 K C -0.454 176.028 176.600 -0.198 0.000 1.095 250 K CA -0.318 55.852 56.287 -0.196 0.000 0.985 250 K CB -0.263 32.175 32.500 -0.103 0.000 1.172 250 K HN 0.553 nan 8.250 nan 0.000 0.401 251 H N 1.541 120.531 119.070 -0.134 0.000 3.034 251 H HA -0.011 4.545 4.556 0.000 0.000 0.324 251 H C -0.406 174.649 175.328 -0.454 0.000 1.015 251 H CA 0.559 56.376 56.048 -0.385 0.000 1.429 251 H CB 0.213 29.551 29.762 -0.707 0.000 1.429 251 H HN 0.358 nan 8.280 nan 0.000 0.585 252 H N 3.178 122.001 119.070 -0.411 0.000 2.786 252 H HA 0.197 4.753 4.556 0.000 0.000 0.284 252 H C -0.849 174.457 175.328 -0.037 0.000 1.104 252 H CA -0.670 55.265 56.048 -0.189 0.000 1.339 252 H CB -0.173 29.465 29.762 -0.207 0.000 1.427 252 H HN 0.457 nan 8.280 nan 0.000 0.497 253 F N 2.480 122.604 119.950 0.290 0.000 2.438 253 F HA 0.085 4.612 4.527 0.000 0.000 0.356 253 F C 0.537 176.531 175.800 0.324 0.000 1.099 253 F CA -0.797 57.393 58.000 0.316 0.000 1.185 253 F CB 0.481 39.645 39.000 0.275 0.000 1.115 253 F HN 0.350 nan 8.300 nan 0.000 0.526 254 L N 5.550 126.989 121.223 0.360 0.000 2.530 254 L HA 0.205 4.545 4.340 0.000 0.000 0.273 254 L C -0.296 176.598 176.870 0.040 0.000 1.141 254 L CA 0.139 54.943 54.840 -0.059 0.000 0.905 254 L CB -0.088 41.925 42.059 -0.077 0.000 1.202 254 L HN 0.349 nan 8.230 nan 0.000 0.473 255 V N 4.419 124.333 119.914 0.001 0.000 2.655 255 V HA 0.016 4.136 4.120 0.000 0.000 0.300 255 V C 0.283 176.369 176.094 -0.013 0.000 1.044 255 V CA -0.337 61.992 62.300 0.048 0.000 1.095 255 V CB 0.943 32.812 31.823 0.076 0.000 0.952 255 V HN 0.789 nan 8.190 nan 0.000 0.485 256 D N 4.194 124.575 120.400 -0.032 0.000 2.365 256 D HA 0.234 4.874 4.640 0.000 0.000 0.237 256 D C 0.530 176.714 176.300 -0.194 0.000 1.190 256 D CA 0.034 53.976 54.000 -0.097 0.000 0.867 256 D CB 0.650 41.385 40.800 -0.109 0.000 1.050 256 D HN 0.453 nan 8.370 nan 0.000 0.491 257 L N 2.961 124.097 121.223 -0.145 0.000 2.640 257 L HA 0.119 4.459 4.340 0.000 0.000 0.230 257 L C 2.003 178.743 176.870 -0.217 0.000 1.123 257 L CA -0.120 54.629 54.840 -0.150 0.000 0.900 257 L CB -0.015 42.091 42.059 0.078 0.000 1.146 257 L HN 0.420 nan 8.230 nan 0.000 0.484 258 Q N 0.768 120.447 119.800 -0.203 0.000 2.181 258 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 258 Q C -0.556 175.328 176.000 -0.194 0.000 0.980 258 Q CA 1.375 57.092 55.803 -0.143 0.000 0.862 258 Q CB -0.885 27.790 28.738 -0.104 0.000 0.905 258 Q HN 0.432 nan 8.270 nan 0.000 0.429 259 P HA -0.134 nan 4.420 nan 0.000 0.228 259 P C 0.074 177.272 177.300 -0.171 0.000 1.151 259 P CA 1.141 64.033 63.100 -0.348 0.000 0.770 259 P CB -0.036 31.344 31.700 -0.533 0.000 0.786 260 F N -2.535 117.411 119.950 -0.006 0.000 2.664 260 F HA 0.379 4.906 4.527 0.000 0.000 0.303 260 F C 1.507 177.305 175.800 -0.003 0.000 1.092 260 F CA -0.175 57.822 58.000 -0.005 0.000 1.305 260 F CB 0.000 38.996 39.000 -0.006 0.000 1.054 260 F HN -0.089 nan 8.300 nan 0.000 0.565 261 G N 1.387 110.249 108.800 0.104 0.000 2.147 261 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 261 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 261 G C -0.281 174.655 174.900 0.061 0.000 1.005 261 G CA -0.240 44.899 45.100 0.065 0.000 0.713 261 G HN 0.434 nan 8.290 nan 0.000 0.515 262 Q N 0.021 119.859 119.800 0.062 0.000 2.433 262 Q HA 0.562 4.902 4.340 0.000 0.000 0.279 262 Q C -0.570 175.442 176.000 0.021 0.000 1.105 262 Q CA -0.828 55.008 55.803 0.054 0.000 0.815 262 Q CB 1.902 30.696 28.738 0.093 0.000 1.403 262 Q HN 0.418 nan 8.270 nan 0.000 0.435 263 D N 0.057 120.467 120.400 0.018 0.000 2.437 263 D HA 0.245 4.885 4.640 0.000 0.000 0.259 263 D C -0.615 175.686 176.300 0.001 0.000 1.118 263 D CA -0.590 53.413 54.000 0.004 0.000 1.017 263 D CB 0.877 41.682 40.800 0.008 0.000 1.120 263 D HN 0.366 nan 8.370 nan 0.000 0.541 264 N N 0.072 118.764 118.700 -0.015 0.000 2.685 264 N HA 0.217 4.957 4.740 0.000 0.000 0.252 264 N C -2.676 172.811 175.510 -0.039 0.000 1.261 264 N CA -1.411 51.616 53.050 -0.038 0.000 0.768 264 N CB 1.311 39.753 38.487 -0.075 0.000 1.304 264 N HN 0.154 nan 8.380 nan 0.000 0.536 265 P HA 0.174 nan 4.420 nan 0.000 0.231 265 P C -0.794 176.529 177.300 0.038 0.000 1.756 265 P CA 0.036 63.148 63.100 0.018 0.000 0.990 265 P CB -0.550 31.168 31.700 0.031 0.000 1.973 266 N N 1.060 119.761 118.700 0.002 0.000 2.740 266 N HA -0.150 4.590 4.740 0.000 0.000 0.248 266 N C 0.423 176.045 175.510 0.187 0.000 1.062 266 N CA 0.925 54.026 53.050 0.085 0.000 0.704 266 N CB -1.162 37.459 38.487 0.224 0.000 0.968 266 N HN 0.563 nan 8.380 nan 0.000 0.547 267 E N -0.896 119.296 120.200 -0.013 0.000 2.367 267 E HA 0.123 4.473 4.350 0.000 0.000 0.204 267 E C 0.141 176.815 176.600 0.122 0.000 0.840 267 E CA 0.255 56.744 56.400 0.148 0.000 1.051 267 E CB 0.732 30.485 29.700 0.089 0.000 1.051 267 E HN 0.054 nan 8.360 nan 0.000 0.509 268 V N 2.768 122.579 119.914 -0.172 0.000 2.347 268 V HA 0.329 4.449 4.120 0.000 0.000 0.280 268 V C -0.848 175.091 176.094 -0.259 0.000 1.021 268 V CA -0.322 61.941 62.300 -0.062 0.000 0.847 268 V CB 0.154 31.970 31.823 -0.012 0.000 0.990 268 V HN 0.027 nan 8.190 nan 0.000 0.444 269 F N 3.321 123.370 119.950 0.166 0.000 2.593 269 F HA 0.544 5.071 4.527 0.000 0.000 0.320 269 F C -0.447 175.498 175.800 0.241 0.000 1.060 269 F CA -1.159 56.966 58.000 0.208 0.000 0.940 269 F CB 1.807 40.935 39.000 0.213 0.000 1.268 269 F HN 0.497 nan 8.300 nan 0.000 0.475 270 Y N 1.424 121.919 120.300 0.324 0.000 2.345 270 Y HA 0.739 5.289 4.550 0.000 0.000 0.331 270 Y C -0.805 175.171 175.900 0.125 0.000 0.959 270 Y CA -1.149 57.074 58.100 0.206 0.000 1.204 270 Y CB 0.920 39.510 38.460 0.215 0.000 1.135 270 Y HN 0.738 nan 8.280 nan 0.000 0.477 271 A N 5.680 128.300 122.820 -0.333 0.000 2.343 271 A HA 0.667 4.987 4.320 0.000 0.000 0.305 271 A C 0.045 177.200 177.584 -0.716 0.000 1.308 271 A CA -0.051 51.547 52.037 -0.731 0.000 0.949 271 A CB -0.659 17.923 19.000 -0.698 0.000 1.148 271 A HN 0.979 nan 8.150 nan 0.000 0.545 272 A N 2.654 125.019 122.820 -0.757 0.000 2.340 272 A HA 0.484 4.804 4.320 0.000 0.000 0.268 272 A C 0.519 178.026 177.584 -0.130 0.000 1.100 272 A CA -0.391 51.367 52.037 -0.466 0.000 0.803 272 A CB 0.243 19.191 19.000 -0.087 0.000 1.043 272 A HN 0.760 nan 8.150 nan 0.000 0.488 273 D N 0.611 121.008 120.400 -0.005 0.000 2.107 273 D HA 0.061 4.701 4.640 0.000 0.000 0.204 273 D C 0.533 176.914 176.300 0.134 0.000 0.978 273 D CA 1.319 55.340 54.000 0.035 0.000 0.852 273 D CB 0.073 40.908 40.800 0.059 0.000 1.008 273 D HN 0.598 nan 8.370 nan 0.000 0.458 274 R N 0.303 120.909 120.500 0.178 0.000 2.771 274 R HA 0.470 4.810 4.340 0.000 0.000 0.274 274 R C -2.156 174.248 176.300 0.174 0.000 0.987 274 R CA -1.311 54.932 56.100 0.239 0.000 0.908 274 R CB 2.128 32.547 30.300 0.198 0.000 1.213 274 R HN 0.087 nan 8.270 nan 0.000 0.468 275 P HA 0.259 nan 4.420 nan 0.000 0.279 275 P C -1.496 175.957 177.300 0.256 0.000 1.282 275 P CA -0.266 62.895 63.100 0.102 0.000 0.788 275 P CB 0.520 32.213 31.700 -0.012 0.000 1.139 276 Y N -4.045 116.330 120.300 0.125 0.000 2.544 276 Y HA 0.628 5.178 4.550 0.000 0.000 0.342 276 Y C -0.042 175.941 175.900 0.139 0.000 1.062 276 Y CA -1.478 56.731 58.100 0.182 0.000 1.023 276 Y CB 0.503 39.001 38.460 0.062 0.000 1.308 276 Y HN 0.545 nan 8.280 nan 0.000 0.457 277 G N 1.855 110.851 108.800 0.327 0.000 2.491 277 G HA2 0.409 4.369 3.960 0.000 0.000 0.242 277 G HA3 0.409 4.369 3.960 0.000 0.000 0.242 277 G C -1.616 173.353 174.900 0.115 0.000 1.266 277 G CA -0.455 44.724 45.100 0.131 0.000 0.844 277 G HN 0.794 nan 8.290 nan 0.000 0.571 278 L N 2.654 123.900 121.223 0.038 0.000 2.427 278 L HA 0.558 4.898 4.340 0.000 0.000 0.264 278 L C -1.156 175.725 176.870 0.020 0.000 0.989 278 L CA -0.697 54.184 54.840 0.069 0.000 0.865 278 L CB 1.406 43.498 42.059 0.055 0.000 1.209 278 L HN 0.304 nan 8.230 nan 0.000 0.430 279 I N 4.272 124.849 120.570 0.012 0.000 2.339 279 I HA 0.475 4.645 4.170 0.000 0.000 0.290 279 I C -0.205 175.916 176.117 0.007 0.000 0.994 279 I CA -0.077 61.222 61.300 -0.001 0.000 1.191 279 I CB 1.540 39.530 38.000 -0.017 0.000 1.343 279 I HN 0.568 nan 8.210 nan 0.000 0.458 280 E N 5.172 125.374 120.200 0.004 0.000 2.317 280 E HA 0.930 5.280 4.350 0.000 0.000 0.270 280 E C -1.239 175.356 176.600 -0.008 0.000 0.885 280 E CA -1.268 55.130 56.400 -0.003 0.000 0.760 280 E CB 2.727 32.423 29.700 -0.008 0.000 1.227 280 E HN 0.597 nan 8.360 nan 0.000 0.434 281 A N 1.142 123.951 122.820 -0.019 0.000 2.583 281 A HA 0.584 4.904 4.320 0.000 0.000 0.292 281 A C -1.231 176.324 177.584 -0.049 0.000 1.045 281 A CA -0.791 51.235 52.037 -0.018 0.000 0.672 281 A CB 1.836 20.854 19.000 0.029 0.000 1.283 281 A HN 0.394 nan 8.150 nan 0.000 0.419 282 T N 2.399 116.917 114.554 -0.061 0.000 2.770 282 T HA 0.565 4.915 4.350 0.000 0.000 0.283 282 T C -0.337 174.347 174.700 -0.026 0.000 0.988 282 T CA -0.250 61.791 62.100 -0.098 0.000 0.957 282 T CB 0.479 69.247 68.868 -0.167 0.000 0.930 282 T HN 0.430 nan 8.240 nan 0.000 0.443 283 I N 4.882 125.435 120.570 -0.028 0.000 2.339 283 I HA 0.377 4.547 4.170 0.000 0.000 0.290 283 I C 0.304 176.412 176.117 -0.016 0.000 0.994 283 I CA -0.738 60.548 61.300 -0.023 0.000 1.191 283 I CB 1.072 39.004 38.000 -0.112 0.000 1.343 283 I HN 0.749 nan 8.210 nan 0.000 0.458 284 Q N 5.542 125.349 119.800 0.011 0.000 2.528 284 Q HA 0.607 4.947 4.340 0.000 0.000 0.289 284 Q C -0.715 175.305 176.000 0.034 0.000 1.091 284 Q CA -1.144 54.676 55.803 0.029 0.000 0.797 284 Q CB 2.438 31.200 28.738 0.041 0.000 1.466 284 Q HN 0.537 nan 8.270 nan 0.000 0.436 285 R N 1.213 121.741 120.500 0.046 0.000 2.347 285 R HA 0.048 4.388 4.340 0.000 0.000 0.304 285 R C -0.301 176.029 176.300 0.051 0.000 1.072 285 R CA -0.077 56.051 56.100 0.046 0.000 0.980 285 R CB 0.733 31.066 30.300 0.055 0.000 0.986 285 R HN 0.801 nan 8.270 nan 0.000 0.448 286 E N 3.232 123.460 120.200 0.047 0.000 2.729 286 E HA -0.120 4.230 4.350 0.000 0.000 0.246 286 E C 0.505 177.134 176.600 0.048 0.000 0.984 286 E CA 1.333 57.761 56.400 0.047 0.000 0.951 286 E CB 0.075 29.800 29.700 0.043 0.000 0.914 286 E HN 0.908 nan 8.360 nan 0.000 0.509 287 G N 3.199 112.029 108.800 0.049 0.000 2.258 287 G HA2 -0.345 3.615 3.960 0.000 0.000 0.233 287 G HA3 -0.345 3.615 3.960 0.000 0.000 0.233 287 G C 0.297 175.234 174.900 0.061 0.000 1.006 287 G CA 0.215 45.345 45.100 0.050 0.000 0.620 287 G HN 1.012 nan 8.290 nan 0.000 0.511 288 S N 0.603 116.345 115.700 0.070 0.000 2.572 288 S HA 0.435 4.905 4.470 0.000 0.000 0.267 288 S C 0.689 175.347 174.600 0.097 0.000 1.361 288 S CA 0.564 58.817 58.200 0.089 0.000 1.009 288 S CB 1.138 64.397 63.200 0.098 0.000 0.888 288 S HN 0.869 nan 8.310 nan 0.000 0.553 289 R N 0.320 120.895 120.500 0.125 0.000 2.740 289 R HA 0.164 4.504 4.340 0.000 0.000 0.263 289 R C 1.248 177.625 176.300 0.129 0.000 0.997 289 R CA 0.689 56.870 56.100 0.135 0.000 1.108 289 R CB -0.146 30.268 30.300 0.189 0.000 0.969 289 R HN 0.866 nan 8.270 nan 0.000 0.431 290 A N 2.427 125.312 122.820 0.108 0.000 1.924 290 A HA 0.110 4.430 4.320 0.000 0.000 0.211 290 A C 0.796 178.441 177.584 0.101 0.000 1.198 290 A CA 1.460 53.547 52.037 0.084 0.000 0.657 290 A CB -0.074 18.961 19.000 0.058 0.000 0.852 290 A HN 0.878 nan 8.150 nan 0.000 0.454 291 D N -0.938 119.544 120.400 0.135 0.000 2.552 291 D HA 0.452 5.092 4.640 0.000 0.000 0.285 291 D C -0.406 176.037 176.300 0.238 0.000 1.206 291 D CA -0.488 53.616 54.000 0.173 0.000 0.826 291 D CB -0.568 40.295 40.800 0.105 0.000 1.179 291 D HN 0.538 nan 8.370 nan 0.000 0.508 292 H N 0.816 120.055 119.070 0.282 0.000 2.972 292 H HA 0.216 4.772 4.556 0.000 0.000 0.343 292 H C -1.459 173.968 175.328 0.165 0.000 1.054 292 H CA -0.273 55.902 56.048 0.212 0.000 1.412 292 H CB 1.653 31.542 29.762 0.212 0.000 1.385 292 H HN 0.162 nan 8.280 nan 0.000 0.600 293 P HA -0.138 nan 4.420 nan 0.000 0.220 293 P C 1.524 178.879 177.300 0.091 0.000 1.148 293 P CA 0.998 64.110 63.100 0.020 0.000 0.803 293 P CB 0.110 31.758 31.700 -0.086 0.000 0.782 294 I N -2.085 118.601 120.570 0.192 0.000 2.567 294 I HA -0.157 4.013 4.170 0.000 0.000 0.257 294 I C 1.032 177.002 176.117 -0.245 0.000 1.184 294 I CA 1.174 62.420 61.300 -0.090 0.000 1.451 294 I CB -0.123 37.700 38.000 -0.295 0.000 1.089 294 I HN -0.011 nan 8.210 nan 0.000 0.441 295 W N -0.427 120.930 121.300 0.095 0.000 3.256 295 W HA 0.064 4.724 4.660 0.000 0.000 0.269 295 W C 2.338 178.873 176.519 0.028 0.000 1.310 295 W CA -0.128 57.243 57.345 0.043 0.000 1.673 295 W CB 0.050 29.541 29.460 0.050 0.000 1.115 295 W HN -0.018 nan 8.180 nan 0.000 0.686 296 S N -0.187 115.620 115.700 0.179 0.000 2.478 296 S HA 0.061 4.531 4.470 0.000 0.000 0.222 296 S C 1.101 175.734 174.600 0.055 0.000 1.008 296 S CA 0.785 59.051 58.200 0.110 0.000 0.928 296 S CB -1.028 62.218 63.200 0.078 0.000 0.781 296 S HN 0.497 nan 8.310 nan 0.000 0.518 297 N N 0.000 118.712 118.700 0.020 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667