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 2yzc_1_C 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 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 1.815 122.213 120.400 -0.003 0.000 2.234 12 K HA 0.780 5.100 4.320 0.000 0.000 0.277 12 K C -0.322 176.275 176.600 -0.004 0.000 1.038 12 K CA -0.478 55.806 56.287 -0.004 0.000 0.888 12 K CB 0.957 33.454 32.500 -0.004 0.000 1.091 12 K HN 0.800 nan 8.250 nan 0.000 0.467 13 V N 2.364 122.275 119.914 -0.004 0.000 2.472 13 V HA 0.622 4.742 4.120 0.000 0.000 0.290 13 V C -0.231 175.858 176.094 -0.007 0.000 1.037 13 V CA -0.758 61.539 62.300 -0.005 0.000 0.908 13 V CB 1.621 33.442 31.823 -0.003 0.000 0.985 13 V HN 0.644 nan 8.190 nan 0.000 0.454 14 V N 4.769 124.677 119.914 -0.011 0.000 2.876 14 V HA 0.428 4.549 4.120 0.000 0.000 0.312 14 V C -0.345 175.733 176.094 -0.028 0.000 1.085 14 V CA -0.727 61.563 62.300 -0.017 0.000 0.945 14 V CB 2.266 34.079 31.823 -0.016 0.000 1.017 14 V HN 0.704 nan 8.190 nan 0.000 0.428 15 L N 3.204 124.400 121.223 -0.044 0.000 2.319 15 L HA 0.582 4.922 4.340 0.000 0.000 0.280 15 L C 0.870 177.695 176.870 -0.074 0.000 1.099 15 L CA 0.452 55.243 54.840 -0.082 0.000 0.828 15 L CB 0.834 42.807 42.059 -0.143 0.000 1.150 15 L HN 0.906 nan 8.230 nan 0.000 0.442 16 G N 3.910 112.670 108.800 -0.066 0.000 2.882 16 G HA2 0.215 4.175 3.960 0.000 0.000 0.164 16 G HA3 0.215 4.175 3.960 0.000 0.000 0.164 16 G C -0.582 174.289 174.900 -0.048 0.000 1.429 16 G CA -0.503 44.569 45.100 -0.045 0.000 1.059 16 G HN 0.661 nan 8.290 nan 0.000 0.581 17 Q N 0.346 120.131 119.800 -0.026 0.000 2.349 17 Q HA 0.309 4.649 4.340 0.000 0.000 0.287 17 Q C -0.487 175.507 176.000 -0.011 0.000 1.044 17 Q CA 0.623 56.418 55.803 -0.013 0.000 0.918 17 Q CB 0.479 29.214 28.738 -0.005 0.000 1.242 17 Q HN 0.666 nan 8.270 nan 0.000 0.405 18 N N -0.001 118.711 118.700 0.021 0.000 2.710 18 N HA 0.373 5.113 4.740 0.000 0.000 0.257 18 N C -1.909 173.679 175.510 0.131 0.000 1.327 18 N CA -0.941 52.143 53.050 0.058 0.000 0.861 18 N CB 1.460 39.946 38.487 -0.003 0.000 1.532 18 N HN 0.591 nan 8.380 nan 0.000 0.499 19 Q N -0.801 119.076 119.800 0.128 0.000 2.578 19 Q HA 0.550 4.890 4.340 0.000 0.000 0.284 19 Q C -1.899 174.154 176.000 0.089 0.000 0.960 19 Q CA -1.100 54.761 55.803 0.097 0.000 0.809 19 Q CB 1.920 30.634 28.738 -0.040 0.000 1.462 19 Q HN 0.824 nan 8.270 nan 0.000 0.392 20 Y N -1.338 118.838 120.300 -0.206 0.000 2.624 20 Y HA 0.888 5.438 4.550 0.000 0.000 0.334 20 Y C -0.707 175.022 175.900 -0.286 0.000 1.155 20 Y CA -0.010 57.946 58.100 -0.240 0.000 1.046 20 Y CB 1.377 39.667 38.460 -0.283 0.000 1.316 20 Y HN 1.129 nan 8.280 nan 0.000 0.457 21 G N 1.636 110.132 108.800 -0.507 0.000 2.360 21 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 21 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 21 G C -2.193 172.546 174.900 -0.268 0.000 1.256 21 G CA -1.155 43.602 45.100 -0.570 0.000 0.890 21 G HN 0.639 nan 8.290 nan 0.000 0.486 22 K N 0.257 120.513 120.400 -0.240 0.000 2.235 22 K HA 0.788 5.109 4.320 0.000 0.000 0.266 22 K C -0.006 176.520 176.600 -0.124 0.000 0.980 22 K CA 0.191 56.398 56.287 -0.134 0.000 0.849 22 K CB 1.311 33.755 32.500 -0.093 0.000 1.098 22 K HN 1.012 nan 8.250 nan 0.000 0.445 23 A N 3.510 126.278 122.820 -0.086 0.000 2.325 23 A HA 0.443 4.763 4.320 0.000 0.000 0.333 23 A C -0.845 176.718 177.584 -0.035 0.000 1.155 23 A CA -0.408 51.586 52.037 -0.071 0.000 0.814 23 A CB 0.211 19.171 19.000 -0.066 0.000 1.206 23 A HN 0.936 nan 8.150 nan 0.000 0.482 24 E N -0.107 120.078 120.200 -0.025 0.000 2.240 24 E HA -0.128 4.222 4.350 0.000 0.000 0.194 24 E C -0.838 175.776 176.600 0.024 0.000 1.385 24 E CA 0.400 56.805 56.400 0.008 0.000 0.686 24 E CB -1.509 28.203 29.700 0.021 0.000 1.125 24 E HN 0.394 nan 8.360 nan 0.000 0.359 25 V N 2.252 122.166 119.914 0.000 0.000 2.389 25 V HA 0.116 4.236 4.120 0.000 0.000 0.264 25 V C 0.867 176.979 176.094 0.030 0.000 1.049 25 V CA -0.190 62.109 62.300 -0.001 0.000 0.932 25 V CB 0.911 32.661 31.823 -0.122 0.000 1.011 25 V HN 0.204 nan 8.190 nan 0.000 0.475 26 R N 5.228 125.801 120.500 0.121 0.000 2.242 26 R HA 0.368 4.708 4.340 0.000 0.000 0.334 26 R C -0.639 175.792 176.300 0.218 0.000 1.071 26 R CA -0.349 55.847 56.100 0.161 0.000 0.922 26 R CB 1.022 31.416 30.300 0.157 0.000 1.023 26 R HN 0.481 nan 8.270 nan 0.000 0.458 27 L N 3.912 125.231 121.223 0.160 0.000 2.346 27 L HA 0.518 4.858 4.340 0.000 0.000 0.276 27 L C -1.155 175.802 176.870 0.145 0.000 1.006 27 L CA -0.728 54.227 54.840 0.192 0.000 0.817 27 L CB 2.209 44.288 42.059 0.034 0.000 1.272 27 L HN 0.200 nan 8.230 nan 0.000 0.421 28 V N 5.003 124.995 119.914 0.130 0.000 2.443 28 V HA 0.395 4.515 4.120 0.000 0.000 0.293 28 V C -0.465 175.634 176.094 0.009 0.000 1.021 28 V CA -0.734 61.590 62.300 0.041 0.000 0.848 28 V CB 1.871 33.688 31.823 -0.010 0.000 0.998 28 V HN 0.766 nan 8.190 nan 0.000 0.424 29 K N 4.709 125.090 120.400 -0.031 0.000 2.293 29 K HA 0.643 4.964 4.320 0.000 0.000 0.267 29 K C -1.173 175.329 176.600 -0.165 0.000 1.010 29 K CA -0.306 55.940 56.287 -0.068 0.000 0.875 29 K CB 1.589 34.050 32.500 -0.066 0.000 1.106 29 K HN 0.394 nan 8.250 nan 0.000 0.450 30 V N 4.159 123.978 119.914 -0.158 0.000 2.394 30 V HA 0.376 4.496 4.120 0.000 0.000 0.282 30 V C -0.279 175.691 176.094 -0.207 0.000 1.031 30 V CA -0.715 61.465 62.300 -0.201 0.000 0.881 30 V CB 1.654 33.363 31.823 -0.191 0.000 0.982 30 V HN 0.841 nan 8.190 nan 0.000 0.451 31 T N 5.811 120.240 114.554 -0.207 0.000 2.743 31 T HA 0.439 4.789 4.350 0.000 0.000 0.292 31 T C 0.451 175.021 174.700 -0.218 0.000 0.972 31 T CA -0.510 61.482 62.100 -0.181 0.000 0.967 31 T CB 0.306 69.088 68.868 -0.143 0.000 0.926 31 T HN 0.849 nan 8.240 nan 0.000 0.459 32 R N 1.439 121.786 120.500 -0.255 0.000 2.661 32 R HA 0.210 4.550 4.340 0.000 0.000 0.429 32 R C 0.539 176.771 176.300 -0.114 0.000 1.044 32 R CA -0.537 55.364 56.100 -0.332 0.000 1.065 32 R CB -0.742 29.096 30.300 -0.768 0.000 1.377 32 R HN 0.415 nan 8.270 nan 0.000 0.600 33 N N 0.123 118.787 118.700 -0.060 0.000 2.309 33 N HA -0.133 4.607 4.740 0.000 0.000 0.182 33 N C 0.429 175.947 175.510 0.014 0.000 1.018 33 N CA 1.419 54.454 53.050 -0.025 0.000 0.876 33 N CB 0.087 38.559 38.487 -0.025 0.000 0.972 33 N HN 0.474 nan 8.380 nan 0.000 0.434 34 T N -5.525 109.056 114.554 0.046 0.000 2.926 34 T HA 0.731 5.081 4.350 0.000 0.000 0.289 34 T C 0.913 175.711 174.700 0.163 0.000 1.054 34 T CA -0.556 61.591 62.100 0.078 0.000 1.015 34 T CB 1.534 70.440 68.868 0.063 0.000 1.167 34 T HN 0.038 nan 8.240 nan 0.000 0.526 35 A N 0.314 123.215 122.820 0.135 0.000 2.125 35 A HA 0.086 4.406 4.320 0.000 0.000 0.219 35 A C 1.601 179.285 177.584 0.168 0.000 1.156 35 A CA 0.890 53.013 52.037 0.144 0.000 0.671 35 A CB -0.667 18.370 19.000 0.062 0.000 0.794 35 A HN 0.678 nan 8.150 nan 0.000 0.459 36 R N 1.499 122.101 120.500 0.170 0.000 2.612 36 R HA 0.181 4.521 4.340 0.000 0.000 0.273 36 R C -0.602 175.874 176.300 0.294 0.000 1.376 36 R CA -0.084 56.116 56.100 0.168 0.000 1.171 36 R CB -1.237 29.126 30.300 0.105 0.000 1.151 36 R HN 0.647 nan 8.270 nan 0.000 0.560 37 H N 1.846 121.026 119.070 0.184 0.000 2.707 37 H HA 0.127 4.683 4.556 0.000 0.000 0.359 37 H C -0.083 175.390 175.328 0.242 0.000 1.113 37 H CA -0.247 55.926 56.048 0.208 0.000 1.422 37 H CB 1.046 30.985 29.762 0.296 0.000 1.443 37 H HN 0.409 nan 8.280 nan 0.000 0.591 38 E N 2.312 122.614 120.200 0.171 0.000 2.256 38 E HA 0.359 4.709 4.350 0.000 0.000 0.267 38 E C -0.518 175.971 176.600 -0.185 0.000 0.892 38 E CA -0.802 55.613 56.400 0.025 0.000 0.775 38 E CB 2.718 32.409 29.700 -0.016 0.000 1.207 38 E HN 0.341 nan 8.360 nan 0.000 0.420 39 I N 1.611 121.984 120.570 -0.329 0.000 2.545 39 I HA 0.296 4.466 4.170 0.000 0.000 0.292 39 I C -0.293 175.670 176.117 -0.257 0.000 1.040 39 I CA -0.586 60.446 61.300 -0.447 0.000 1.068 39 I CB 1.716 39.169 38.000 -0.911 0.000 1.251 39 I HN 0.353 nan 8.210 nan 0.000 0.424 40 Q N 3.591 123.263 119.800 -0.213 0.000 2.310 40 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 40 Q C -1.373 174.616 176.000 -0.017 0.000 1.025 40 Q CA -0.652 55.088 55.803 -0.104 0.000 0.772 40 Q CB 2.802 31.414 28.738 -0.210 0.000 1.253 40 Q HN 0.389 nan 8.270 nan 0.000 0.450 41 D N 3.673 124.120 120.400 0.079 0.000 2.481 41 D HA 0.497 5.137 4.640 0.000 0.000 0.246 41 D C -1.364 175.004 176.300 0.114 0.000 1.109 41 D CA -0.222 53.897 54.000 0.198 0.000 0.845 41 D CB 0.860 41.967 40.800 0.511 0.000 1.160 41 D HN 0.443 nan 8.370 nan 0.000 0.534 42 L N 2.763 124.037 121.223 0.084 0.000 2.350 42 L HA 0.536 4.876 4.340 0.000 0.000 0.260 42 L C 0.008 176.906 176.870 0.047 0.000 1.015 42 L CA -0.999 53.801 54.840 -0.067 0.000 0.821 42 L CB 2.430 44.425 42.059 -0.106 0.000 1.370 42 L HN 0.286 nan 8.230 nan 0.000 0.416 43 N N 0.725 119.397 118.700 -0.047 0.000 2.573 43 N HA 0.481 5.222 4.740 0.000 0.000 0.262 43 N C -1.654 173.838 175.510 -0.029 0.000 1.029 43 N CA -0.331 52.756 53.050 0.062 0.000 0.882 43 N CB 1.652 40.242 38.487 0.172 0.000 1.204 43 N HN 0.238 nan 8.380 nan 0.000 0.519 44 V N 2.203 122.105 119.914 -0.020 0.000 2.483 44 V HA 0.489 4.610 4.120 0.000 0.000 0.295 44 V C 0.214 176.283 176.094 -0.041 0.000 1.035 44 V CA -0.310 61.973 62.300 -0.028 0.000 0.896 44 V CB 1.683 33.505 31.823 -0.002 0.000 0.986 44 V HN 0.542 nan 8.190 nan 0.000 0.447 45 T N 2.911 117.435 114.554 -0.050 0.000 2.848 45 T HA 0.488 4.838 4.350 0.000 0.000 0.285 45 T C -0.533 174.094 174.700 -0.121 0.000 0.995 45 T CA -0.413 61.632 62.100 -0.092 0.000 0.970 45 T CB 1.565 70.368 68.868 -0.108 0.000 0.976 45 T HN 0.701 nan 8.240 nan 0.000 0.441 46 S N 3.167 118.753 115.700 -0.189 0.000 2.605 46 S HA 0.572 5.042 4.470 0.000 0.000 0.308 46 S C -1.279 172.990 174.600 -0.552 0.000 1.113 46 S CA -0.606 57.405 58.200 -0.315 0.000 1.049 46 S CB 0.815 63.970 63.200 -0.075 0.000 1.001 46 S HN 0.671 nan 8.310 nan 0.000 0.480 47 Q N 3.511 122.807 119.800 -0.839 0.000 2.331 47 Q HA 0.551 4.891 4.340 0.000 0.000 0.272 47 Q C -1.247 174.253 176.000 -0.833 0.000 1.062 47 Q CA -0.705 54.654 55.803 -0.741 0.000 0.806 47 Q CB 2.228 30.656 28.738 -0.518 0.000 1.312 47 Q HN 0.641 nan 8.270 nan 0.000 0.431 48 L N 1.604 122.423 121.223 -0.673 0.000 2.334 48 L HA 0.692 5.032 4.340 0.000 0.000 0.272 48 L C -0.225 176.678 176.870 0.055 0.000 1.020 48 L CA -0.890 53.757 54.840 -0.321 0.000 0.812 48 L CB 1.411 43.337 42.059 -0.222 0.000 1.264 48 L HN 0.431 nan 8.230 nan 0.000 0.439 49 R N 0.228 120.854 120.500 0.210 0.000 2.744 49 R HA 0.842 5.182 4.340 0.000 0.000 0.279 49 R C -0.329 176.075 176.300 0.173 0.000 0.977 49 R CA -0.506 55.770 56.100 0.294 0.000 0.906 49 R CB 2.327 32.675 30.300 0.080 0.000 1.197 49 R HN 0.885 nan 8.270 nan 0.000 0.463 50 G N 0.759 109.523 108.800 -0.060 0.000 2.441 50 G HA2 -0.069 3.891 3.960 0.000 0.000 0.222 50 G HA3 -0.069 3.891 3.960 0.000 0.000 0.222 50 G C -1.755 172.829 174.900 -0.525 0.000 1.254 50 G CA -0.708 44.190 45.100 -0.336 0.000 0.959 50 G HN 0.522 nan 8.290 nan 0.000 0.474 51 D N 0.403 120.476 120.400 -0.545 0.000 2.441 51 D HA 0.568 5.208 4.640 0.000 0.000 0.221 51 D C -0.137 175.959 176.300 -0.339 0.000 1.156 51 D CA -0.395 53.425 54.000 -0.300 0.000 0.896 51 D CB -0.394 40.364 40.800 -0.070 0.000 1.028 51 D HN 0.235 nan 8.370 nan 0.000 0.509 52 F N 1.962 122.017 119.950 0.175 0.000 2.805 52 F HA 0.189 4.717 4.527 0.000 0.000 0.317 52 F C 1.753 177.655 175.800 0.169 0.000 1.146 52 F CA -0.636 57.471 58.000 0.179 0.000 1.265 52 F CB 0.609 39.742 39.000 0.221 0.000 0.992 52 F HN 0.261 nan 8.300 nan 0.000 0.511 53 E N 1.999 122.307 120.200 0.180 0.000 2.033 53 E HA -0.235 4.115 4.350 0.000 0.000 0.199 53 E C 2.321 178.983 176.600 0.103 0.000 1.011 53 E CA 2.006 58.464 56.400 0.097 0.000 0.815 53 E CB -0.139 29.581 29.700 0.034 0.000 0.755 53 E HN 0.319 nan 8.360 nan 0.000 0.451 54 A N 0.585 123.426 122.820 0.036 0.000 1.972 54 A HA -0.064 4.256 4.320 0.000 0.000 0.219 54 A C 2.411 179.979 177.584 -0.027 0.000 1.169 54 A CA 2.095 54.113 52.037 -0.032 0.000 0.635 54 A CB -0.983 17.936 19.000 -0.135 0.000 0.810 54 A HN 0.410 nan 8.150 nan 0.000 0.446 55 A N -0.742 122.083 122.820 0.009 0.000 1.902 55 A HA -0.146 4.174 4.320 0.000 0.000 0.217 55 A C 1.964 179.469 177.584 -0.131 0.000 1.181 55 A CA 1.980 53.963 52.037 -0.091 0.000 0.623 55 A CB -0.741 18.177 19.000 -0.135 0.000 0.818 55 A HN 0.666 nan 8.150 nan 0.000 0.443 56 H N -0.577 118.462 119.070 -0.051 0.000 2.355 56 H HA -0.018 4.538 4.556 0.000 0.000 0.303 56 H C 2.571 177.874 175.328 -0.042 0.000 1.061 56 H CA 2.019 58.039 56.048 -0.046 0.000 1.368 56 H CB -0.351 29.400 29.762 -0.018 0.000 1.412 56 H HN 0.628 nan 8.280 nan 0.000 0.523 57 T N -2.753 111.859 114.554 0.096 0.000 3.043 57 T HA 0.232 4.582 4.350 0.000 0.000 0.263 57 T C 1.743 176.440 174.700 -0.004 0.000 1.094 57 T CA 0.746 62.867 62.100 0.034 0.000 1.127 57 T CB 0.118 69.000 68.868 0.023 0.000 0.905 57 T HN 0.321 nan 8.240 nan 0.000 0.490 58 A N -0.094 122.711 122.820 -0.024 0.000 2.474 58 A HA 0.702 5.022 4.320 0.000 0.000 0.221 58 A C 1.700 179.245 177.584 -0.064 0.000 1.298 58 A CA 0.448 52.459 52.037 -0.044 0.000 1.008 58 A CB -0.124 18.846 19.000 -0.050 0.000 1.217 58 A HN 1.309 nan 8.150 nan 0.000 0.553 59 G N 0.538 109.289 108.800 -0.083 0.000 2.160 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 59 G C -0.243 174.588 174.900 -0.114 0.000 1.022 59 G CA 0.364 45.399 45.100 -0.108 0.000 0.741 59 G HN 0.640 nan 8.290 nan 0.000 0.508 60 D N 0.261 120.588 120.400 -0.121 0.000 2.339 60 D HA 0.292 4.932 4.640 0.000 0.000 0.241 60 D C 1.106 177.302 176.300 -0.173 0.000 1.183 60 D CA -0.657 53.258 54.000 -0.142 0.000 0.859 60 D CB 0.124 40.829 40.800 -0.158 0.000 1.067 60 D HN 0.121 nan 8.370 nan 0.000 0.484 61 N N 3.090 121.697 118.700 -0.155 0.000 2.313 61 N HA 0.042 4.782 4.740 0.000 0.000 0.207 61 N C 1.271 176.694 175.510 -0.146 0.000 1.141 61 N CA 0.050 53.008 53.050 -0.153 0.000 0.830 61 N CB 0.653 39.066 38.487 -0.123 0.000 1.008 61 N HN 0.493 nan 8.380 nan 0.000 0.481 62 A N 0.605 123.296 122.820 -0.216 0.000 1.948 62 A HA -0.198 4.122 4.320 0.000 0.000 0.220 62 A C 1.448 178.871 177.584 -0.268 0.000 1.177 62 A CA 1.434 53.328 52.037 -0.238 0.000 0.636 62 A CB -0.442 18.351 19.000 -0.344 0.000 0.815 62 A HN 0.282 nan 8.150 nan 0.000 0.449 63 H N -1.427 117.363 119.070 -0.467 0.000 2.553 63 H HA 0.233 4.789 4.556 0.000 0.000 0.265 63 H C 0.109 175.503 175.328 0.110 0.000 0.964 63 H CA -0.111 55.501 56.048 -0.725 0.000 1.156 63 H CB -0.279 29.007 29.762 -0.792 0.000 1.411 63 H HN 0.178 nan 8.280 nan 0.000 0.558 64 V N 2.740 122.713 119.914 0.097 0.000 2.326 64 V HA 0.019 4.139 4.120 0.000 0.000 0.249 64 V C 0.458 176.618 176.094 0.110 0.000 1.114 64 V CA -0.389 61.907 62.300 -0.007 0.000 1.028 64 V CB 0.092 31.756 31.823 -0.266 0.000 1.170 64 V HN -0.044 nan 8.190 nan 0.000 0.494 65 V N 5.298 125.342 119.914 0.218 0.000 2.425 65 V HA 0.198 4.318 4.120 0.000 0.000 0.276 65 V C 1.224 177.391 176.094 0.122 0.000 1.017 65 V CA 0.025 62.369 62.300 0.073 0.000 1.062 65 V CB 0.424 32.130 31.823 -0.194 0.000 0.997 65 V HN 0.940 nan 8.190 nan 0.000 0.476 66 A N 4.636 127.512 122.820 0.092 0.000 2.587 66 A HA 0.156 4.476 4.320 0.000 0.000 0.233 66 A C 1.746 179.365 177.584 0.057 0.000 1.049 66 A CA 0.603 52.688 52.037 0.079 0.000 0.754 66 A CB 0.046 19.080 19.000 0.058 0.000 0.977 66 A HN 1.171 nan 8.150 nan 0.000 0.509 67 T N -0.480 114.105 114.554 0.052 0.000 2.881 67 T HA -0.191 4.159 4.350 0.000 0.000 0.270 67 T C 1.236 175.931 174.700 -0.009 0.000 1.068 67 T CA 1.947 64.032 62.100 -0.026 0.000 1.131 67 T CB -0.406 68.450 68.868 -0.021 0.000 0.871 67 T HN 0.732 nan 8.240 nan 0.000 0.479 68 D N 1.007 121.421 120.400 0.024 0.000 2.144 68 D HA -0.085 4.555 4.640 0.000 0.000 0.199 68 D C 2.162 178.500 176.300 0.064 0.000 0.984 68 D CA 1.490 55.516 54.000 0.043 0.000 0.834 68 D CB -0.396 40.430 40.800 0.044 0.000 0.955 68 D HN 0.397 nan 8.370 nan 0.000 0.465 69 T N -0.258 114.340 114.554 0.074 0.000 2.821 69 T HA -0.138 4.213 4.350 0.000 0.000 0.267 69 T C 1.853 176.637 174.700 0.140 0.000 1.046 69 T CA 1.006 63.175 62.100 0.115 0.000 1.139 69 T CB -0.198 68.758 68.868 0.147 0.000 0.871 69 T HN 0.281 nan 8.240 nan 0.000 0.454 70 Q N 0.555 120.409 119.800 0.091 0.000 2.124 70 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 70 Q C 2.407 178.442 176.000 0.058 0.000 0.977 70 Q CA 1.095 56.954 55.803 0.093 0.000 0.850 70 Q CB -0.131 28.482 28.738 -0.209 0.000 0.901 70 Q HN 0.429 nan 8.270 nan 0.000 0.429 71 K N 0.754 121.167 120.400 0.023 0.000 2.025 71 K HA -0.161 4.159 4.320 0.000 0.000 0.207 71 K C 1.596 178.238 176.600 0.069 0.000 1.049 71 K CA 1.284 57.582 56.287 0.017 0.000 0.933 71 K CB 0.059 32.604 32.500 0.074 0.000 0.714 71 K HN 0.119 nan 8.250 nan 0.000 0.438 72 N N 0.484 119.255 118.700 0.118 0.000 2.149 72 N HA -0.122 4.618 4.740 0.000 0.000 0.188 72 N C 1.646 177.184 175.510 0.047 0.000 1.019 72 N CA 1.790 54.926 53.050 0.143 0.000 0.857 72 N CB -0.695 37.855 38.487 0.104 0.000 0.997 72 N HN 0.269 nan 8.380 nan 0.000 0.426 73 T N 0.742 115.256 114.554 -0.066 0.000 2.788 73 T HA -0.040 4.310 4.350 0.000 0.000 0.268 73 T C 2.172 176.595 174.700 -0.460 0.000 1.044 73 T CA 0.724 62.593 62.100 -0.385 0.000 1.139 73 T CB -0.312 68.274 68.868 -0.469 0.000 0.867 73 T HN -0.020 nan 8.240 nan 0.000 0.454 74 V N 0.400 120.164 119.914 -0.250 0.000 2.287 74 V HA -0.193 3.927 4.120 0.000 0.000 0.248 74 V C 2.157 178.244 176.094 -0.012 0.000 1.053 74 V CA 1.644 63.836 62.300 -0.181 0.000 1.027 74 V CB -0.754 30.917 31.823 -0.254 0.000 0.646 74 V HN 0.478 nan 8.190 nan 0.000 0.447 75 Y N 0.449 120.801 120.300 0.086 0.000 2.242 75 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 75 Y C 2.490 178.464 175.900 0.123 0.000 1.137 75 Y CA 0.982 59.144 58.100 0.103 0.000 1.181 75 Y CB -1.032 37.464 38.460 0.060 0.000 0.989 75 Y HN 0.179 nan 8.280 nan 0.000 0.527 76 A N -0.320 122.639 122.820 0.233 0.000 1.902 76 A HA -0.155 4.165 4.320 0.000 0.000 0.217 76 A C 2.152 179.949 177.584 0.356 0.000 1.181 76 A CA 1.289 53.457 52.037 0.220 0.000 0.623 76 A CB -1.300 17.784 19.000 0.140 0.000 0.818 76 A HN 0.510 nan 8.150 nan 0.000 0.443 77 F N -0.132 119.857 119.950 0.066 0.000 2.234 77 F HA -0.132 4.395 4.527 0.000 0.000 0.299 77 F C 2.809 178.781 175.800 0.287 0.000 1.087 77 F CA 0.283 58.342 58.000 0.098 0.000 1.340 77 F CB -0.036 38.943 39.000 -0.035 0.000 1.031 77 F HN 0.327 nan 8.300 nan 0.000 0.500 78 A N 0.444 123.570 122.820 0.511 0.000 1.972 78 A HA -0.253 4.067 4.320 0.000 0.000 0.219 78 A C 1.975 179.713 177.584 0.256 0.000 1.169 78 A CA 1.627 53.863 52.037 0.331 0.000 0.635 78 A CB -0.661 18.459 19.000 0.199 0.000 0.810 78 A HN 0.273 nan 8.150 nan 0.000 0.446 79 R N 0.874 121.501 120.500 0.211 0.000 2.105 79 R HA -0.148 4.192 4.340 0.000 0.000 0.239 79 R C 0.986 177.337 176.300 0.086 0.000 1.135 79 R CA 2.133 58.306 56.100 0.122 0.000 0.967 79 R CB -0.616 29.748 30.300 0.108 0.000 0.861 79 R HN 0.503 nan 8.270 nan 0.000 0.442 80 D N -0.306 120.157 120.400 0.105 0.000 2.347 80 D HA 0.110 4.750 4.640 0.000 0.000 0.215 80 D C 0.704 177.040 176.300 0.060 0.000 0.976 80 D CA 1.291 55.323 54.000 0.053 0.000 0.884 80 D CB -0.036 40.771 40.800 0.012 0.000 0.915 80 D HN 0.464 nan 8.370 nan 0.000 0.526 81 G N 1.031 109.903 108.800 0.121 0.000 2.758 81 G HA2 -0.036 3.925 3.960 0.000 0.000 0.686 81 G HA3 -0.036 3.925 3.960 0.000 0.000 0.686 81 G C -0.679 174.339 174.900 0.197 0.000 1.389 81 G CA -0.468 44.648 45.100 0.028 0.000 0.845 81 G HN 0.211 nan 8.290 nan 0.000 0.572 82 F N -2.570 117.345 119.950 -0.057 0.000 2.628 82 F HA 0.837 5.364 4.527 0.000 0.000 0.309 82 F C 0.748 176.535 175.800 -0.022 0.000 1.108 82 F CA -0.496 57.497 58.000 -0.012 0.000 0.971 82 F CB 0.860 39.872 39.000 0.019 0.000 1.279 82 F HN 1.203 nan 8.300 nan 0.000 0.441 83 A N 0.999 123.884 122.820 0.109 0.000 1.897 83 A HA 0.335 4.655 4.320 0.000 0.000 0.215 83 A C 0.947 178.590 177.584 0.099 0.000 1.181 83 A CA 1.832 53.898 52.037 0.049 0.000 0.620 83 A CB -0.710 18.340 19.000 0.084 0.000 0.821 83 A HN 1.126 nan 8.150 nan 0.000 0.443 84 T N -6.463 108.224 114.554 0.221 0.000 2.841 84 T HA 0.443 4.793 4.350 0.000 0.000 0.296 84 T C 0.616 175.472 174.700 0.259 0.000 1.166 84 T CA 0.247 62.475 62.100 0.213 0.000 1.007 84 T CB 1.121 70.107 68.868 0.197 0.000 1.253 84 T HN -0.061 nan 8.240 nan 0.000 0.511 85 T N 0.905 115.535 114.554 0.128 0.000 2.746 85 T HA -0.073 4.277 4.350 0.000 0.000 0.267 85 T C 1.642 176.301 174.700 -0.069 0.000 1.039 85 T CA 2.015 64.133 62.100 0.030 0.000 1.142 85 T CB -0.442 68.386 68.868 -0.067 0.000 0.866 85 T HN 0.771 nan 8.240 nan 0.000 0.444 86 E N 0.995 121.044 120.200 -0.253 0.000 2.085 86 E HA -0.142 4.208 4.350 0.000 0.000 0.194 86 E C 2.163 178.576 176.600 -0.312 0.000 0.994 86 E CA 1.135 57.237 56.400 -0.496 0.000 0.801 86 E CB -0.176 28.680 29.700 -1.407 0.000 0.743 86 E HN 0.626 nan 8.360 nan 0.000 0.453 87 E N -0.402 119.709 120.200 -0.147 0.000 2.153 87 E HA -0.212 4.138 4.350 0.000 0.000 0.194 87 E C 1.746 178.362 176.600 0.027 0.000 0.988 87 E CA 0.754 57.158 56.400 0.007 0.000 0.811 87 E CB -0.139 29.640 29.700 0.130 0.000 0.746 87 E HN 0.272 nan 8.360 nan 0.000 0.466 88 F N 1.291 121.155 119.950 -0.144 0.000 2.113 88 F HA -0.078 4.449 4.527 0.000 0.000 0.297 88 F C 1.869 177.530 175.800 -0.233 0.000 1.103 88 F CA 1.224 59.063 58.000 -0.269 0.000 1.248 88 F CB -0.231 38.364 39.000 -0.674 0.000 0.999 88 F HN -0.003 nan 8.300 nan 0.000 0.475 89 L N -0.434 120.651 121.223 -0.230 0.000 2.083 89 L HA -0.228 4.113 4.340 0.000 0.000 0.209 89 L C 2.487 179.163 176.870 -0.324 0.000 1.083 89 L CA 0.996 55.666 54.840 -0.283 0.000 0.752 89 L CB -0.806 41.181 42.059 -0.119 0.000 0.899 89 L HN 0.201 nan 8.230 nan 0.000 0.433 90 L N -0.432 120.650 121.223 -0.235 0.000 2.046 90 L HA -0.224 4.116 4.340 0.000 0.000 0.208 90 L C 2.876 179.590 176.870 -0.259 0.000 1.077 90 L CA 1.237 55.952 54.840 -0.209 0.000 0.747 90 L CB -0.466 41.524 42.059 -0.115 0.000 0.896 90 L HN 0.263 nan 8.230 nan 0.000 0.432 91 R N 0.434 120.780 120.500 -0.256 0.000 2.075 91 R HA -0.153 4.187 4.340 0.000 0.000 0.232 91 R C 2.342 178.501 176.300 -0.236 0.000 1.126 91 R CA 1.271 57.222 56.100 -0.249 0.000 0.963 91 R CB -0.178 29.959 30.300 -0.273 0.000 0.858 91 R HN 0.295 nan 8.270 nan 0.000 0.435 92 L N -0.322 120.676 121.223 -0.376 0.000 2.017 92 L HA -0.110 4.230 4.340 0.000 0.000 0.208 92 L C 2.600 179.040 176.870 -0.717 0.000 1.073 92 L CA 1.562 56.132 54.840 -0.449 0.000 0.745 92 L CB -0.816 40.881 42.059 -0.603 0.000 0.894 92 L HN 0.461 nan 8.230 nan 0.000 0.432 93 G N -0.072 108.015 108.800 -1.188 0.000 2.440 93 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 93 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 93 G C 1.675 176.190 174.900 -0.641 0.000 1.154 93 G CA 0.656 44.773 45.100 -1.639 0.000 0.767 93 G HN 0.319 nan 8.290 nan 0.000 0.552 94 K N -0.494 119.680 120.400 -0.376 0.000 2.097 94 K HA -0.077 4.243 4.320 0.000 0.000 0.205 94 K C 2.216 178.718 176.600 -0.163 0.000 1.050 94 K CA 1.209 57.375 56.287 -0.201 0.000 0.938 94 K CB -0.271 32.135 32.500 -0.156 0.000 0.718 94 K HN 0.486 nan 8.250 nan 0.000 0.442 95 H N 0.359 119.276 119.070 -0.255 0.000 2.290 95 H HA -0.137 4.419 4.556 0.000 0.000 0.298 95 H C 1.646 176.816 175.328 -0.264 0.000 1.087 95 H CA 1.919 57.807 56.048 -0.265 0.000 1.291 95 H CB -0.203 29.398 29.762 -0.269 0.000 1.369 95 H HN 0.073 nan 8.280 nan 0.000 0.492 96 F N 0.389 120.215 119.950 -0.206 0.000 2.163 96 F HA -0.106 4.421 4.527 0.000 0.000 0.297 96 F C 2.939 178.752 175.800 0.022 0.000 1.094 96 F CA 1.683 59.666 58.000 -0.028 0.000 1.290 96 F CB -0.987 38.136 39.000 0.205 0.000 1.017 96 F HN 0.406 nan 8.300 nan 0.000 0.483 97 T N -2.317 112.324 114.554 0.146 0.000 2.777 97 T HA -0.145 4.205 4.350 0.000 0.000 0.266 97 T C 1.732 176.399 174.700 -0.055 0.000 1.040 97 T CA 1.470 63.618 62.100 0.080 0.000 1.141 97 T CB -0.512 68.405 68.868 0.081 0.000 0.868 97 T HN 0.304 nan 8.240 nan 0.000 0.444 98 E N 1.014 121.139 120.200 -0.125 0.000 2.158 98 E HA 0.102 4.452 4.350 0.000 0.000 0.191 98 E C 2.386 178.810 176.600 -0.293 0.000 0.982 98 E CA 0.567 56.861 56.400 -0.176 0.000 0.823 98 E CB -0.335 29.271 29.700 -0.157 0.000 0.766 98 E HN 0.681 nan 8.360 nan 0.000 0.468 99 G N 0.006 108.538 108.800 -0.448 0.000 2.650 99 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 99 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 99 G C 0.053 174.237 174.900 -1.193 0.000 1.136 99 G CA 0.084 44.701 45.100 -0.806 0.000 0.789 99 G HN 0.006 nan 8.290 nan 0.000 0.536 100 F N 0.251 119.941 119.950 -0.433 0.000 2.579 100 F HA 0.335 4.862 4.527 0.000 0.000 0.325 100 F C 0.240 175.600 175.800 -0.733 0.000 1.162 100 F CA -1.401 56.128 58.000 -0.785 0.000 0.946 100 F CB 1.785 40.192 39.000 -0.988 0.000 1.211 100 F HN -0.138 nan 8.300 nan 0.000 0.447 101 D N 1.804 121.924 120.400 -0.467 0.000 2.158 101 D HA -0.210 4.430 4.640 0.000 0.000 0.197 101 D C 1.773 177.987 176.300 -0.144 0.000 0.995 101 D CA 1.834 55.714 54.000 -0.200 0.000 0.846 101 D CB -0.077 40.710 40.800 -0.021 0.000 0.941 101 D HN 0.777 nan 8.370 nan 0.000 0.456 102 W N 0.717 121.957 121.300 -0.100 0.000 3.180 102 W HA 0.268 4.928 4.660 0.000 0.000 0.254 102 W C 0.023 176.409 176.519 -0.221 0.000 1.318 102 W CA -0.337 56.853 57.345 -0.259 0.000 1.608 102 W CB -0.379 28.700 29.460 -0.635 0.000 1.124 102 W HN -0.357 nan 8.180 nan 0.000 0.694 103 V N 3.285 122.997 119.914 -0.336 0.000 2.334 103 V HA 0.142 4.262 4.120 0.000 0.000 0.267 103 V C 1.189 177.267 176.094 -0.027 0.000 1.040 103 V CA 0.442 62.684 62.300 -0.097 0.000 0.866 103 V CB 0.703 32.530 31.823 0.007 0.000 1.019 103 V HN 0.309 nan 8.190 nan 0.000 0.468 104 T N 0.694 115.245 114.554 -0.006 0.000 3.069 104 T HA 0.521 4.871 4.350 0.000 0.000 0.252 104 T C 0.720 175.462 174.700 0.070 0.000 1.053 104 T CA 0.453 62.563 62.100 0.016 0.000 0.964 104 T CB 0.534 69.398 68.868 -0.008 0.000 1.005 104 T HN 0.944 nan 8.240 nan 0.000 0.532 105 G N -1.198 107.676 108.800 0.123 0.000 2.348 105 G HA2 0.605 4.565 3.960 0.000 0.000 0.296 105 G HA3 0.605 4.565 3.960 0.000 0.000 0.296 105 G C -0.593 174.403 174.900 0.159 0.000 1.258 105 G CA -0.133 45.072 45.100 0.177 0.000 0.868 105 G HN 0.944 nan 8.290 nan 0.000 0.488 106 G N -1.326 107.460 108.800 -0.024 0.000 2.317 106 G HA2 0.602 4.563 3.960 0.000 0.000 0.293 106 G HA3 0.602 4.563 3.960 0.000 0.000 0.293 106 G C -1.767 172.670 174.900 -0.772 0.000 1.287 106 G CA -0.118 44.619 45.100 -0.604 0.000 0.850 106 G HN 0.857 nan 8.290 nan 0.000 0.515 107 R N -0.203 119.581 120.500 -1.193 0.000 2.515 107 R HA 0.469 4.809 4.340 0.000 0.000 0.291 107 R C -1.718 174.044 176.300 -0.897 0.000 1.046 107 R CA -0.779 54.906 56.100 -0.692 0.000 0.914 107 R CB 1.178 31.236 30.300 -0.403 0.000 1.191 107 R HN 0.535 nan 8.270 nan 0.000 0.435 108 W N 3.624 124.852 121.300 -0.120 0.000 2.600 108 W HA 0.671 5.331 4.660 0.000 0.000 0.325 108 W C -0.611 175.824 176.519 -0.139 0.000 1.034 108 W CA -0.740 56.524 57.345 -0.135 0.000 1.226 108 W CB 2.182 31.565 29.460 -0.128 0.000 1.379 108 W HN 0.635 nan 8.180 nan 0.000 0.466 109 A N 2.062 124.881 122.820 -0.000 0.000 2.479 109 A HA 1.028 5.348 4.320 0.000 0.000 0.296 109 A C -1.389 176.160 177.584 -0.059 0.000 1.121 109 A CA -0.620 51.385 52.037 -0.052 0.000 0.743 109 A CB 1.937 20.880 19.000 -0.094 0.000 1.323 109 A HN 0.803 nan 8.150 nan 0.000 0.415 110 A N 0.118 122.879 122.820 -0.098 0.000 2.605 110 A HA 0.679 4.999 4.320 0.000 0.000 0.294 110 A C -1.297 176.163 177.584 -0.206 0.000 1.062 110 A CA -0.449 51.511 52.037 -0.128 0.000 0.682 110 A CB 1.075 20.012 19.000 -0.106 0.000 1.278 110 A HN 0.786 nan 8.150 nan 0.000 0.410 111 Q N 0.514 120.136 119.800 -0.296 0.000 2.274 111 Q HA 0.554 4.894 4.340 0.000 0.000 0.260 111 Q C -0.776 174.750 176.000 -0.789 0.000 0.974 111 Q CA -0.486 55.023 55.803 -0.491 0.000 0.876 111 Q CB 2.323 30.774 28.738 -0.477 0.000 1.297 111 Q HN 0.698 nan 8.270 nan 0.000 0.446 112 Q N 2.646 121.944 119.800 -0.838 0.000 2.331 112 Q HA 0.431 4.771 4.340 0.000 0.000 0.267 112 Q C -1.611 173.727 176.000 -1.103 0.000 1.006 112 Q CA -0.439 54.853 55.803 -0.851 0.000 0.818 112 Q CB 0.948 29.319 28.738 -0.612 0.000 1.276 112 Q HN 0.509 nan 8.270 nan 0.000 0.450 113 F N 3.036 122.741 119.950 -0.410 0.000 2.421 113 F HA 0.470 4.997 4.527 0.000 0.000 0.337 113 F C -0.371 175.171 175.800 -0.431 0.000 1.105 113 F CA -0.840 56.911 58.000 -0.415 0.000 1.049 113 F CB 0.976 39.866 39.000 -0.183 0.000 1.139 113 F HN 0.434 nan 8.300 nan 0.000 0.479 114 F N 0.948 120.956 119.950 0.098 0.000 2.385 114 F HA 0.429 4.957 4.527 0.000 0.000 0.336 114 F C -0.672 175.082 175.800 -0.076 0.000 1.100 114 F CA -0.754 57.291 58.000 0.075 0.000 1.116 114 F CB 0.983 40.024 39.000 0.068 0.000 1.166 114 F HN 0.366 nan 8.300 nan 0.000 0.511 115 W N 1.608 123.072 121.300 0.273 0.000 2.819 115 W HA 0.435 5.095 4.660 0.000 0.000 0.337 115 W C -1.114 175.547 176.519 0.237 0.000 1.077 115 W CA -0.582 56.882 57.345 0.198 0.000 1.226 115 W CB 1.475 30.975 29.460 0.067 0.000 1.419 115 W HN 0.275 nan 8.180 nan 0.000 0.502 116 D N 1.418 122.103 120.400 0.475 0.000 2.342 116 D HA 0.390 5.030 4.640 0.000 0.000 0.243 116 D C -0.162 176.385 176.300 0.412 0.000 1.019 116 D CA -0.909 53.307 54.000 0.360 0.000 0.864 116 D CB 1.656 42.581 40.800 0.210 0.000 1.315 116 D HN 0.131 nan 8.370 nan 0.000 0.468 117 R N 0.694 121.372 120.500 0.296 0.000 2.594 117 R HA 0.370 4.710 4.340 0.000 0.000 0.272 117 R C 0.187 176.514 176.300 0.045 0.000 1.074 117 R CA -0.312 55.845 56.100 0.094 0.000 1.105 117 R CB 0.851 31.160 30.300 0.015 0.000 1.008 117 R HN 0.336 nan 8.270 nan 0.000 0.472 118 I N 3.207 123.750 120.570 -0.044 0.000 2.322 118 I HA -0.001 4.169 4.170 0.000 0.000 0.292 118 I C -0.004 176.112 176.117 -0.002 0.000 1.060 118 I CA -0.046 61.248 61.300 -0.009 0.000 1.309 118 I CB 0.485 38.458 38.000 -0.045 0.000 1.415 118 I HN 0.724 nan 8.210 nan 0.000 0.492 119 N N 4.272 122.978 118.700 0.011 0.000 2.727 119 N HA -0.259 4.481 4.740 0.000 0.000 0.249 119 N C 0.237 175.739 175.510 -0.013 0.000 1.048 119 N CA 1.175 54.227 53.050 0.003 0.000 0.714 119 N CB -0.933 37.556 38.487 0.002 0.000 0.959 119 N HN 0.825 nan 8.380 nan 0.000 0.544 120 D N -2.172 118.222 120.400 -0.009 0.000 3.012 120 D HA -0.285 4.355 4.640 0.000 0.000 0.222 120 D C -0.248 176.009 176.300 -0.072 0.000 1.167 120 D CA 1.112 55.097 54.000 -0.026 0.000 0.854 120 D CB -0.923 39.863 40.800 -0.024 0.000 1.107 120 D HN 0.655 nan 8.370 nan 0.000 0.421 121 H N 0.350 119.299 119.070 -0.202 0.000 2.871 121 H HA 0.030 4.586 4.556 0.000 0.000 0.355 121 H C 0.956 176.066 175.328 -0.363 0.000 1.092 121 H CA 0.933 56.800 56.048 -0.301 0.000 1.420 121 H CB 0.937 30.472 29.762 -0.378 0.000 1.400 121 H HN 0.091 nan 8.280 nan 0.000 0.604 122 D N 1.077 121.308 120.400 -0.281 0.000 2.178 122 D HA -0.128 4.512 4.640 0.000 0.000 0.202 122 D C 1.009 177.274 176.300 -0.058 0.000 0.974 122 D CA 1.442 55.363 54.000 -0.131 0.000 0.841 122 D CB 0.070 40.788 40.800 -0.137 0.000 0.953 122 D HN 0.738 nan 8.370 nan 0.000 0.478 123 H N -2.509 116.567 119.070 0.009 0.000 2.907 123 H HA 0.684 5.241 4.556 0.000 0.000 0.233 123 H C -0.933 174.105 175.328 -0.483 0.000 1.285 123 H CA -0.524 55.391 56.048 -0.222 0.000 0.981 123 H CB -0.197 29.395 29.762 -0.283 0.000 2.255 123 H HN -0.063 nan 8.280 nan 0.000 0.601 124 A N 1.324 123.522 122.820 -1.036 0.000 2.359 124 A HA 0.640 4.960 4.320 0.000 0.000 0.303 124 A C -1.696 175.373 177.584 -0.859 0.000 1.066 124 A CA -0.500 51.062 52.037 -0.792 0.000 0.730 124 A CB 1.288 19.724 19.000 -0.940 0.000 1.211 124 A HN 0.211 nan 8.150 nan 0.000 0.439 125 F N 0.649 120.619 119.950 0.032 0.000 2.629 125 F HA 0.783 5.310 4.527 0.000 0.000 0.316 125 F C 0.593 176.611 175.800 0.363 0.000 1.081 125 F CA -0.596 57.526 58.000 0.203 0.000 0.954 125 F CB 2.329 41.472 39.000 0.240 0.000 1.337 125 F HN 0.595 nan 8.300 nan 0.000 0.474 126 S N 0.669 116.730 115.700 0.602 0.000 2.548 126 S HA 0.625 5.095 4.470 0.000 0.000 0.286 126 S C -0.988 173.728 174.600 0.193 0.000 1.098 126 S CA -1.081 57.346 58.200 0.378 0.000 0.930 126 S CB 2.156 65.463 63.200 0.179 0.000 1.070 126 S HN 0.599 nan 8.310 nan 0.000 0.480 127 R N 1.745 122.081 120.500 -0.273 0.000 2.438 127 R HA 0.234 4.574 4.340 0.000 0.000 0.287 127 R C -0.545 175.594 176.300 -0.268 0.000 1.077 127 R CA -0.208 55.476 56.100 -0.694 0.000 1.034 127 R CB 0.405 30.139 30.300 -0.943 0.000 0.993 127 R HN 0.795 nan 8.270 nan 0.000 0.459 128 N N 2.871 121.462 118.700 -0.181 0.000 2.527 128 N HA 0.062 4.802 4.740 0.000 0.000 0.236 128 N C -0.307 175.197 175.510 -0.010 0.000 0.999 128 N CA -0.061 52.978 53.050 -0.018 0.000 0.935 128 N CB 0.677 39.218 38.487 0.091 0.000 1.132 128 N HN 0.398 nan 8.380 nan 0.000 0.511 129 K N 1.141 121.517 120.400 -0.041 0.000 2.417 129 K HA 0.143 4.463 4.320 0.000 0.000 0.196 129 K C 0.759 177.376 176.600 0.029 0.000 1.023 129 K CA 0.011 56.282 56.287 -0.026 0.000 1.122 129 K CB 0.385 32.841 32.500 -0.073 0.000 0.850 129 K HN 0.357 nan 8.250 nan 0.000 0.521 130 S N 1.520 117.249 115.700 0.050 0.000 2.555 130 S HA -0.088 4.382 4.470 0.000 0.000 0.230 130 S C 0.267 174.917 174.600 0.082 0.000 0.978 130 S CA 0.620 58.849 58.200 0.047 0.000 0.934 130 S CB -0.283 62.935 63.200 0.030 0.000 0.766 130 S HN 0.516 nan 8.310 nan 0.000 0.533 131 E N -1.159 119.136 120.200 0.159 0.000 2.396 131 E HA 0.499 4.849 4.350 0.000 0.000 0.280 131 E C -1.957 174.822 176.600 0.299 0.000 1.065 131 E CA -0.924 55.604 56.400 0.213 0.000 0.831 131 E CB 1.204 31.051 29.700 0.246 0.000 1.272 131 E HN -0.110 nan 8.360 nan 0.000 0.443 132 V N 1.291 121.350 119.914 0.242 0.000 2.531 132 V HA 0.497 4.617 4.120 0.000 0.000 0.301 132 V C -0.230 175.934 176.094 0.117 0.000 1.034 132 V CA -0.798 61.584 62.300 0.136 0.000 0.865 132 V CB 1.682 33.574 31.823 0.114 0.000 0.995 132 V HN 0.691 nan 8.190 nan 0.000 0.424 133 R N 2.687 123.156 120.500 -0.053 0.000 2.404 133 R HA 0.717 5.057 4.340 0.000 0.000 0.291 133 R C -0.181 176.004 176.300 -0.191 0.000 1.025 133 R CA -0.058 56.009 56.100 -0.054 0.000 0.991 133 R CB 1.481 31.585 30.300 -0.326 0.000 1.053 133 R HN 0.911 nan 8.270 nan 0.000 0.479 134 T N 0.043 114.521 114.554 -0.127 0.000 2.916 134 T HA 0.839 5.190 4.350 0.000 0.000 0.292 134 T C -1.000 173.580 174.700 -0.200 0.000 1.055 134 T CA -0.843 61.151 62.100 -0.176 0.000 1.009 134 T CB 2.011 70.797 68.868 -0.137 0.000 1.118 134 T HN 0.691 nan 8.240 nan 0.000 0.497 135 A N 1.031 123.737 122.820 -0.190 0.000 2.540 135 A HA 0.725 5.045 4.320 0.000 0.000 0.297 135 A C -1.376 176.114 177.584 -0.157 0.000 1.056 135 A CA -0.765 51.159 52.037 -0.188 0.000 0.700 135 A CB 1.685 20.578 19.000 -0.177 0.000 1.280 135 A HN 1.105 nan 8.150 nan 0.000 0.398 136 V N 2.101 121.917 119.914 -0.163 0.000 2.686 136 V HA 0.660 4.780 4.120 0.000 0.000 0.306 136 V C -1.044 174.990 176.094 -0.101 0.000 1.065 136 V CA -0.489 61.734 62.300 -0.128 0.000 0.894 136 V CB 1.651 33.375 31.823 -0.166 0.000 1.004 136 V HN 1.058 nan 8.190 nan 0.000 0.424 137 L N 3.383 124.601 121.223 -0.008 0.000 2.341 137 L HA 0.805 5.146 4.340 0.000 0.000 0.278 137 L C -0.546 176.399 176.870 0.126 0.000 1.005 137 L CA 0.063 54.937 54.840 0.057 0.000 0.818 137 L CB 1.818 43.943 42.059 0.110 0.000 1.259 137 L HN 0.846 nan 8.230 nan 0.000 0.418 138 E N 4.540 124.792 120.200 0.086 0.000 2.234 138 E HA 0.587 4.937 4.350 0.000 0.000 0.266 138 E C -1.608 175.085 176.600 0.155 0.000 0.877 138 E CA -0.549 55.904 56.400 0.090 0.000 0.758 138 E CB 1.575 31.274 29.700 -0.002 0.000 1.170 138 E HN 0.708 nan 8.360 nan 0.000 0.415 139 I N 2.760 123.467 120.570 0.228 0.000 2.433 139 I HA 0.301 4.471 4.170 0.000 0.000 0.292 139 I C -0.526 175.671 176.117 0.133 0.000 1.001 139 I CA -0.700 60.721 61.300 0.202 0.000 1.119 139 I CB 2.121 40.293 38.000 0.286 0.000 1.289 139 I HN 0.344 nan 8.210 nan 0.000 0.438 140 S N 4.565 120.318 115.700 0.088 0.000 2.524 140 S HA 0.644 5.115 4.470 0.000 0.000 0.227 140 S C 0.205 174.830 174.600 0.041 0.000 1.304 140 S CA 0.286 58.517 58.200 0.052 0.000 1.185 140 S CB 0.349 63.565 63.200 0.026 0.000 1.104 140 S HN 1.147 nan 8.310 nan 0.000 0.475 141 G N 3.895 112.719 108.800 0.041 0.000 2.543 141 G HA2 -0.347 3.613 3.960 0.000 0.000 0.286 141 G HA3 -0.347 3.613 3.960 0.000 0.000 0.286 141 G C 1.099 176.016 174.900 0.028 0.000 1.153 141 G CA 0.795 45.910 45.100 0.026 0.000 0.968 141 G HN 1.740 nan 8.290 nan 0.000 0.544 142 S N 0.897 116.610 115.700 0.021 0.000 2.558 142 S HA 0.316 4.786 4.470 0.000 0.000 0.217 142 S C 0.626 175.246 174.600 0.032 0.000 0.975 142 S CA 1.197 59.410 58.200 0.021 0.000 0.912 142 S CB 0.136 63.344 63.200 0.014 0.000 0.776 142 S HN 0.748 nan 8.310 nan 0.000 0.526 143 E N 1.441 121.666 120.200 0.041 0.000 2.283 143 E HA 0.416 4.766 4.350 0.000 0.000 0.278 143 E C -0.609 176.038 176.600 0.077 0.000 1.027 143 E CA -0.263 56.172 56.400 0.058 0.000 0.843 143 E CB 0.708 30.439 29.700 0.052 0.000 1.062 143 E HN 0.430 nan 8.360 nan 0.000 0.401 144 Q N 0.667 120.519 119.800 0.087 0.000 2.372 144 Q HA 0.711 5.052 4.340 0.000 0.000 0.273 144 Q C -1.413 174.644 176.000 0.096 0.000 1.078 144 Q CA -0.941 54.916 55.803 0.089 0.000 0.806 144 Q CB 2.484 31.261 28.738 0.065 0.000 1.332 144 Q HN 0.591 nan 8.270 nan 0.000 0.435 145 A N 2.525 125.387 122.820 0.069 0.000 2.488 145 A HA 0.765 5.085 4.320 0.000 0.000 0.298 145 A C -1.381 176.172 177.584 -0.050 0.000 1.044 145 A CA -0.489 51.540 52.037 -0.014 0.000 0.693 145 A CB 1.131 20.066 19.000 -0.108 0.000 1.272 145 A HN 0.685 nan 8.150 nan 0.000 0.402 146 I N 1.823 122.376 120.570 -0.028 0.000 2.509 146 I HA 0.539 4.709 4.170 0.000 0.000 0.293 146 I C -0.962 175.094 176.117 -0.101 0.000 1.020 146 I CA -1.042 60.253 61.300 -0.008 0.000 1.088 146 I CB 2.230 40.326 38.000 0.160 0.000 1.267 146 I HN 0.336 nan 8.210 nan 0.000 0.430 147 V N 5.056 124.824 119.914 -0.244 0.000 2.531 147 V HA 0.700 4.820 4.120 0.000 0.000 0.301 147 V C 0.041 175.871 176.094 -0.440 0.000 1.034 147 V CA -0.420 61.626 62.300 -0.423 0.000 0.865 147 V CB 1.674 33.162 31.823 -0.558 0.000 0.995 147 V HN 0.850 nan 8.190 nan 0.000 0.424 148 A N 3.497 125.865 122.820 -0.753 0.000 2.299 148 A HA 1.054 5.374 4.320 0.000 0.000 0.332 148 A C 0.205 176.984 177.584 -1.341 0.000 1.131 148 A CA 0.023 51.583 52.037 -0.795 0.000 0.844 148 A CB 1.835 20.545 19.000 -0.483 0.000 1.251 148 A HN 1.324 nan 8.150 nan 0.000 0.486 149 G N -1.104 107.167 108.800 -0.882 0.000 2.600 149 G HA2 0.548 4.508 3.960 0.000 0.000 0.293 149 G HA3 0.548 4.508 3.960 0.000 0.000 0.293 149 G C -1.723 173.166 174.900 -0.018 0.000 1.408 149 G CA -0.244 44.443 45.100 -0.687 0.000 0.782 149 G HN 1.147 nan 8.290 nan 0.000 0.482 150 I N -0.112 120.565 120.570 0.179 0.000 2.769 150 I HA 0.739 4.909 4.170 0.000 0.000 0.298 150 I C -1.024 175.189 176.117 0.159 0.000 1.128 150 I CA -0.834 60.642 61.300 0.294 0.000 1.031 150 I CB 2.254 40.470 38.000 0.360 0.000 1.235 150 I HN 0.890 nan 8.210 nan 0.000 0.423 151 E N 4.220 124.501 120.200 0.135 0.000 2.430 151 E HA 0.531 4.881 4.350 0.000 0.000 0.279 151 E C 0.031 176.672 176.600 0.068 0.000 1.003 151 E CA -0.529 55.915 56.400 0.073 0.000 0.801 151 E CB 1.658 31.387 29.700 0.047 0.000 1.313 151 E HN 0.936 nan 8.360 nan 0.000 0.459 152 G N 0.387 109.201 108.800 0.025 0.000 2.155 152 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 152 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 152 G C -0.254 174.648 174.900 0.003 0.000 0.983 152 G CA 0.467 45.575 45.100 0.013 0.000 0.676 152 G HN 0.427 nan 8.290 nan 0.000 0.528 153 L N 2.686 123.904 121.223 -0.008 0.000 2.302 153 L HA 0.623 4.963 4.340 0.000 0.000 0.285 153 L C 0.518 177.326 176.870 -0.104 0.000 1.090 153 L CA -0.286 54.533 54.840 -0.036 0.000 0.866 153 L CB 0.447 42.490 42.059 -0.026 0.000 1.244 153 L HN 0.083 nan 8.230 nan 0.000 0.435 154 T N 4.965 119.459 114.554 -0.100 0.000 2.817 154 T HA 0.580 4.930 4.350 0.000 0.000 0.293 154 T C -0.169 174.427 174.700 -0.174 0.000 0.964 154 T CA -0.203 61.814 62.100 -0.138 0.000 1.085 154 T CB 0.937 69.748 68.868 -0.096 0.000 0.921 154 T HN 0.506 nan 8.240 nan 0.000 0.502 155 V N 2.200 121.949 119.914 -0.275 0.000 3.040 155 V HA 0.915 5.035 4.120 0.000 0.000 0.312 155 V C -1.000 174.971 176.094 -0.205 0.000 1.115 155 V CA -1.196 60.917 62.300 -0.311 0.000 0.998 155 V CB 2.056 33.467 31.823 -0.687 0.000 1.042 155 V HN 0.846 nan 8.190 nan 0.000 0.433 156 L N 1.335 122.564 121.223 0.011 0.000 2.505 156 L HA 0.687 5.027 4.340 0.000 0.000 0.259 156 L C -1.152 175.799 176.870 0.137 0.000 0.952 156 L CA -0.531 54.345 54.840 0.061 0.000 0.840 156 L CB 2.279 44.259 42.059 -0.131 0.000 1.358 156 L HN 0.860 nan 8.230 nan 0.000 0.409 157 K N 1.957 122.392 120.400 0.057 0.000 2.323 157 K HA 0.335 4.655 4.320 0.000 0.000 0.259 157 K C 0.513 177.039 176.600 -0.123 0.000 0.947 157 K CA -0.222 56.028 56.287 -0.062 0.000 0.819 157 K CB 1.921 34.298 32.500 -0.206 0.000 1.109 157 K HN 0.713 nan 8.250 nan 0.000 0.429 158 S N 0.442 116.081 115.700 -0.103 0.000 2.527 158 S HA -0.027 4.444 4.470 0.000 0.000 0.222 158 S C 0.883 175.446 174.600 -0.063 0.000 0.985 158 S CA 0.318 58.447 58.200 -0.120 0.000 0.921 158 S CB 0.149 63.312 63.200 -0.063 0.000 0.772 158 S HN 0.638 nan 8.310 nan 0.000 0.529 159 T N -1.152 113.373 114.554 -0.047 0.000 2.661 159 T HA 0.511 4.861 4.350 0.000 0.000 0.305 159 T C -0.002 174.684 174.700 -0.023 0.000 1.441 159 T CA 0.307 62.404 62.100 -0.005 0.000 0.999 159 T CB 0.849 69.740 68.868 0.038 0.000 1.650 159 T HN 1.059 nan 8.240 nan 0.000 0.489 160 G N 0.946 109.765 108.800 0.032 0.000 2.171 160 G HA2 -0.030 3.930 3.960 0.000 0.000 0.238 160 G HA3 -0.030 3.930 3.960 0.000 0.000 0.238 160 G C -0.014 174.775 174.900 -0.186 0.000 1.039 160 G CA 0.747 45.878 45.100 0.052 0.000 0.759 160 G HN 1.200 nan 8.290 nan 0.000 0.501 161 S N -0.697 114.905 115.700 -0.163 0.000 2.575 161 S HA 0.698 5.168 4.470 0.000 0.000 0.278 161 S C -0.519 174.028 174.600 -0.088 0.000 1.139 161 S CA -0.301 57.781 58.200 -0.196 0.000 0.954 161 S CB 1.598 64.715 63.200 -0.139 0.000 1.054 161 S HN 0.416 nan 8.310 nan 0.000 0.483 162 E N 2.011 122.159 120.200 -0.087 0.000 2.392 162 E HA 0.613 4.963 4.350 0.000 0.000 0.269 162 E C -1.837 174.844 176.600 0.134 0.000 0.924 162 E CA -0.829 55.610 56.400 0.066 0.000 0.784 162 E CB 2.119 31.883 29.700 0.106 0.000 1.292 162 E HN 0.436 nan 8.360 nan 0.000 0.447 163 F N 2.473 122.417 119.950 -0.011 0.000 3.287 163 F HA 0.272 4.799 4.527 0.000 0.000 0.379 163 F C -1.687 174.246 175.800 0.221 0.000 1.268 163 F CA -0.226 57.773 58.000 -0.001 0.000 1.220 163 F CB 0.587 39.606 39.000 0.031 0.000 1.687 163 F HN 0.625 nan 8.300 nan 0.000 0.648 164 H N 1.537 120.545 119.070 -0.104 0.000 2.990 164 H HA 0.730 5.286 4.556 0.000 0.000 0.336 164 H C 0.467 175.635 175.328 -0.267 0.000 1.306 164 H CA -1.304 54.627 56.048 -0.195 0.000 1.118 164 H CB 1.481 31.180 29.762 -0.105 0.000 1.856 164 H HN 0.760 nan 8.280 nan 0.000 0.538 165 G N -0.487 108.176 108.800 -0.229 0.000 2.157 165 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 165 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 165 G C -0.042 174.734 174.900 -0.206 0.000 0.979 165 G CA 0.177 45.177 45.100 -0.167 0.000 0.650 165 G HN 0.838 nan 8.290 nan 0.000 0.529 166 F N 0.989 120.790 119.950 -0.249 0.000 2.382 166 F HA 0.730 5.257 4.527 0.000 0.000 0.331 166 F C -0.828 174.922 175.800 -0.084 0.000 1.121 166 F CA -3.017 54.870 58.000 -0.187 0.000 1.183 166 F CB -0.399 38.431 39.000 -0.282 0.000 1.207 166 F HN 0.031 nan 8.300 nan 0.000 0.555 167 P HA 0.189 nan 4.420 nan 0.000 0.269 167 P C -1.237 176.147 177.300 0.140 0.000 1.209 167 P CA -0.361 62.790 63.100 0.086 0.000 0.776 167 P CB 0.751 32.508 31.700 0.095 0.000 0.876 168 R N 1.888 122.422 120.500 0.056 0.000 2.388 168 R HA 0.320 4.660 4.340 0.000 0.000 0.314 168 R C -0.063 176.267 176.300 0.050 0.000 0.959 168 R CA -0.672 55.473 56.100 0.074 0.000 0.851 168 R CB 1.201 31.503 30.300 0.003 0.000 1.168 168 R HN 0.555 nan 8.270 nan 0.000 0.472 169 D N 1.426 121.870 120.400 0.072 0.000 2.569 169 D HA 0.075 4.715 4.640 0.000 0.000 0.266 169 D C 0.728 177.002 176.300 -0.043 0.000 1.164 169 D CA -0.963 53.051 54.000 0.022 0.000 1.071 169 D CB 0.693 41.533 40.800 0.067 0.000 1.183 169 D HN 0.316 nan 8.370 nan 0.000 0.613 170 K N -1.122 119.167 120.400 -0.184 0.000 2.360 170 K HA -0.176 4.144 4.320 0.000 0.000 0.201 170 K C 0.629 177.019 176.600 -0.351 0.000 1.046 170 K CA 1.316 57.409 56.287 -0.324 0.000 0.940 170 K CB -0.543 31.651 32.500 -0.509 0.000 0.748 170 K HN 0.345 nan 8.250 nan 0.000 0.465 171 Y N 1.337 121.660 120.300 0.038 0.000 2.485 171 Y HA 0.217 4.767 4.550 0.000 0.000 0.260 171 Y C -0.020 175.913 175.900 0.055 0.000 1.173 171 Y CA -0.406 57.717 58.100 0.039 0.000 1.252 171 Y CB 0.367 38.847 38.460 0.033 0.000 1.123 171 Y HN -0.112 nan 8.280 nan 0.000 0.524 172 T N 0.381 115.032 114.554 0.162 0.000 2.744 172 T HA 0.249 4.599 4.350 0.000 0.000 0.291 172 T C 1.120 175.905 174.700 0.142 0.000 0.957 172 T CA 0.070 62.273 62.100 0.173 0.000 1.002 172 T CB 1.093 70.082 68.868 0.202 0.000 0.919 172 T HN 0.409 nan 8.240 nan 0.000 0.468 173 T N 0.514 115.156 114.554 0.147 0.000 2.986 173 T HA 0.224 4.574 4.350 0.000 0.000 0.264 173 T C 0.507 175.297 174.700 0.150 0.000 0.964 173 T CA -0.463 61.708 62.100 0.119 0.000 0.895 173 T CB -0.075 68.846 68.868 0.087 0.000 1.163 173 T HN 0.306 nan 8.240 nan 0.000 0.517 174 L N 3.550 124.892 121.223 0.200 0.000 2.499 174 L HA 0.312 4.652 4.340 0.000 0.000 0.273 174 L C -0.092 176.986 176.870 0.345 0.000 1.195 174 L CA 0.298 55.282 54.840 0.241 0.000 0.882 174 L CB 0.283 42.450 42.059 0.180 0.000 1.133 174 L HN 0.189 nan 8.230 nan 0.000 0.483 175 Q N 4.331 124.293 119.800 0.271 0.000 2.259 175 Q HA 0.242 4.583 4.340 0.000 0.000 0.249 175 Q C -0.358 175.829 176.000 0.313 0.000 0.914 175 Q CA -0.237 55.705 55.803 0.231 0.000 0.904 175 Q CB 1.024 29.852 28.738 0.150 0.000 1.213 175 Q HN 0.635 nan 8.270 nan 0.000 0.428 176 E N 0.658 120.986 120.200 0.212 0.000 2.404 176 E HA 0.215 4.565 4.350 0.000 0.000 0.261 176 E C -0.258 176.473 176.600 0.218 0.000 1.074 176 E CA 0.246 56.777 56.400 0.218 0.000 0.917 176 E CB 0.775 30.478 29.700 0.006 0.000 0.965 176 E HN 0.370 nan 8.360 nan 0.000 0.433 177 T N -0.566 114.153 114.554 0.275 0.000 2.894 177 T HA 0.261 4.611 4.350 0.000 0.000 0.309 177 T C -0.021 174.844 174.700 0.274 0.000 1.208 177 T CA -0.472 61.768 62.100 0.233 0.000 1.016 177 T CB 1.447 70.454 68.868 0.231 0.000 1.192 177 T HN 0.551 nan 8.240 nan 0.000 0.491 178 T N -0.570 114.107 114.554 0.205 0.000 3.084 178 T HA 0.378 4.728 4.350 0.000 0.000 0.270 178 T C -0.271 174.529 174.700 0.168 0.000 1.008 178 T CA -0.248 61.981 62.100 0.214 0.000 0.900 178 T CB 0.127 69.082 68.868 0.145 0.000 1.084 178 T HN 0.469 nan 8.240 nan 0.000 0.538 179 D N 1.413 121.903 120.400 0.150 0.000 2.354 179 D HA 0.297 4.937 4.640 0.000 0.000 0.230 179 D C -0.650 175.733 176.300 0.138 0.000 1.361 179 D CA -0.398 53.679 54.000 0.129 0.000 0.992 179 D CB 1.539 42.413 40.800 0.124 0.000 1.409 179 D HN 0.643 nan 8.370 nan 0.000 0.573 180 R N 2.161 122.722 120.500 0.102 0.000 2.781 180 R HA 0.645 4.985 4.340 0.000 0.000 0.269 180 R C -0.699 175.597 176.300 -0.007 0.000 1.025 180 R CA -0.931 55.230 56.100 0.101 0.000 0.914 180 R CB 1.017 31.378 30.300 0.102 0.000 1.236 180 R HN 0.122 nan 8.270 nan 0.000 0.465 181 I N 1.445 121.960 120.570 -0.091 0.000 2.519 181 I HA 0.199 4.369 4.170 0.000 0.000 0.287 181 I C -0.637 175.369 176.117 -0.185 0.000 1.047 181 I CA -0.900 60.249 61.300 -0.252 0.000 1.381 181 I CB 1.473 39.135 38.000 -0.563 0.000 1.417 181 I HN 0.428 nan 8.210 nan 0.000 0.540 182 L N 7.055 128.179 121.223 -0.165 0.000 2.377 182 L HA 0.690 5.030 4.340 0.000 0.000 0.270 182 L C -0.612 176.251 176.870 -0.010 0.000 0.991 182 L CA -0.064 54.728 54.840 -0.081 0.000 0.851 182 L CB 1.125 43.141 42.059 -0.072 0.000 1.218 182 L HN 0.620 nan 8.230 nan 0.000 0.420 183 A N 3.103 125.872 122.820 -0.085 0.000 2.371 183 A HA 0.896 5.216 4.320 0.000 0.000 0.311 183 A C -0.508 177.016 177.584 -0.100 0.000 1.068 183 A CA -0.302 51.669 52.037 -0.110 0.000 0.744 183 A CB 1.758 20.603 19.000 -0.259 0.000 1.239 183 A HN 0.643 nan 8.150 nan 0.000 0.435 184 T N 0.230 114.688 114.554 -0.160 0.000 2.769 184 T HA 0.502 4.852 4.350 0.000 0.000 0.306 184 T C -2.112 172.454 174.700 -0.223 0.000 1.400 184 T CA -0.570 61.421 62.100 -0.182 0.000 1.007 184 T CB 1.465 70.242 68.868 -0.152 0.000 1.392 184 T HN 0.536 nan 8.240 nan 0.000 0.500 185 D N 2.070 122.357 120.400 -0.188 0.000 2.349 185 D HA 0.406 5.046 4.640 0.000 0.000 0.232 185 D C -0.196 176.019 176.300 -0.142 0.000 1.071 185 D CA -0.129 53.773 54.000 -0.162 0.000 0.832 185 D CB 1.759 42.473 40.800 -0.143 0.000 1.086 185 D HN 0.317 nan 8.370 nan 0.000 0.504 186 V N 2.428 122.254 119.914 -0.148 0.000 2.439 186 V HA 0.131 4.251 4.120 0.000 0.000 0.271 186 V C 0.453 176.528 176.094 -0.031 0.000 1.040 186 V CA 0.268 62.505 62.300 -0.105 0.000 1.002 186 V CB 0.560 32.309 31.823 -0.125 0.000 1.000 186 V HN 0.424 nan 8.190 nan 0.000 0.477 187 S N 4.277 119.971 115.700 -0.010 0.000 2.707 187 S HA 0.810 5.280 4.470 0.000 0.000 0.312 187 S C -0.094 174.540 174.600 0.057 0.000 1.116 187 S CA -0.378 57.837 58.200 0.026 0.000 1.078 187 S CB 1.526 64.730 63.200 0.007 0.000 0.997 187 S HN 1.012 nan 8.310 nan 0.000 0.477 188 A N 3.797 126.688 122.820 0.119 0.000 2.475 188 A HA 0.899 5.219 4.320 0.000 0.000 0.301 188 A C -0.718 176.995 177.584 0.216 0.000 1.059 188 A CA -0.901 51.251 52.037 0.192 0.000 0.710 188 A CB 1.439 20.596 19.000 0.262 0.000 1.288 188 A HN 0.718 nan 8.150 nan 0.000 0.408 189 R N 0.407 121.043 120.500 0.227 0.000 2.564 189 R HA 0.511 4.851 4.340 0.000 0.000 0.284 189 R C -1.854 174.633 176.300 0.311 0.000 1.031 189 R CA -0.312 55.845 56.100 0.095 0.000 0.904 189 R CB 1.847 32.249 30.300 0.170 0.000 1.199 189 R HN 0.842 nan 8.270 nan 0.000 0.443 190 W N 1.443 122.785 121.300 0.069 0.000 2.819 190 W HA 0.607 5.267 4.660 0.000 0.000 0.337 190 W C -0.785 175.635 176.519 -0.166 0.000 1.077 190 W CA -1.288 56.053 57.345 -0.007 0.000 1.226 190 W CB 0.896 30.275 29.460 -0.135 0.000 1.419 190 W HN 0.260 nan 8.180 nan 0.000 0.502 191 R N 2.805 123.366 120.500 0.101 0.000 2.294 191 R HA 0.358 4.699 4.340 0.000 0.000 0.319 191 R C -1.178 175.105 176.300 -0.029 0.000 0.984 191 R CA -0.678 55.367 56.100 -0.091 0.000 0.861 191 R CB 0.598 30.892 30.300 -0.010 0.000 1.104 191 R HN 0.651 nan 8.270 nan 0.000 0.451 192 Y N 2.319 122.688 120.300 0.115 0.000 2.304 192 Y HA 0.071 4.622 4.550 0.000 0.000 0.327 192 Y C 1.327 177.278 175.900 0.085 0.000 1.209 192 Y CA -0.382 57.807 58.100 0.148 0.000 1.299 192 Y CB 1.083 39.660 38.460 0.194 0.000 1.249 192 Y HN 0.642 nan 8.280 nan 0.000 0.519 193 N N -0.531 118.334 118.700 0.274 0.000 2.235 193 N HA 0.084 4.824 4.740 0.000 0.000 0.209 193 N C -0.208 175.384 175.510 0.136 0.000 1.122 193 N CA 0.099 53.250 53.050 0.168 0.000 0.845 193 N CB 0.799 39.372 38.487 0.143 0.000 1.004 193 N HN 0.538 nan 8.380 nan 0.000 0.499 194 T N -0.816 113.825 114.554 0.145 0.000 2.827 194 T HA 0.139 4.489 4.350 0.000 0.000 0.328 194 T C 0.299 175.037 174.700 0.065 0.000 1.598 194 T CA -0.590 61.559 62.100 0.081 0.000 1.043 194 T CB 1.459 70.349 68.868 0.037 0.000 1.447 194 T HN -0.033 nan 8.240 nan 0.000 0.491 195 V N 0.068 120.015 119.914 0.054 0.000 3.608 195 V HA 0.489 4.609 4.120 0.000 0.000 0.269 195 V C 0.712 176.780 176.094 -0.043 0.000 1.245 195 V CA 0.537 62.893 62.300 0.093 0.000 1.138 195 V CB -0.472 31.421 31.823 0.117 0.000 0.841 195 V HN 0.814 nan 8.190 nan 0.000 0.451 196 E N 1.512 121.655 120.200 -0.096 0.000 1.979 196 E HA 0.442 4.792 4.350 0.000 0.000 0.285 196 E C -0.920 175.510 176.600 -0.283 0.000 1.188 196 E CA -0.124 56.188 56.400 -0.148 0.000 1.214 196 E CB 0.861 30.515 29.700 -0.077 0.000 1.210 196 E HN 0.497 nan 8.360 nan 0.000 0.477 197 V N 1.230 120.798 119.914 -0.577 0.000 2.876 197 V HA 0.100 4.221 4.120 0.000 0.000 0.312 197 V C -0.126 175.464 176.094 -0.839 0.000 1.085 197 V CA -1.041 60.794 62.300 -0.776 0.000 0.945 197 V CB 2.326 33.414 31.823 -1.224 0.000 1.017 197 V HN 0.357 nan 8.190 nan 0.000 0.428 198 D N 2.499 122.632 120.400 -0.444 0.000 2.517 198 D HA 0.197 4.837 4.640 0.000 0.000 0.220 198 D C 0.874 177.075 176.300 -0.164 0.000 1.158 198 D CA -0.172 53.692 54.000 -0.227 0.000 0.992 198 D CB 0.202 40.957 40.800 -0.074 0.000 1.058 198 D HN 0.343 nan 8.370 nan 0.000 0.516 199 F N 1.255 121.205 119.950 0.001 0.000 2.085 199 F HA -0.242 4.286 4.527 0.000 0.000 0.299 199 F C 2.077 177.985 175.800 0.178 0.000 1.096 199 F CA 1.231 59.268 58.000 0.063 0.000 1.227 199 F CB -0.343 38.686 39.000 0.048 0.000 0.983 199 F HN 0.289 nan 8.300 nan 0.000 0.482 200 D N -0.208 120.385 120.400 0.321 0.000 2.117 200 D HA -0.100 4.540 4.640 0.000 0.000 0.198 200 D C 2.352 178.812 176.300 0.268 0.000 0.982 200 D CA 1.438 55.607 54.000 0.282 0.000 0.828 200 D CB -0.693 40.227 40.800 0.200 0.000 0.967 200 D HN 0.245 nan 8.370 nan 0.000 0.464 201 A N 0.510 123.440 122.820 0.182 0.000 1.898 201 A HA -0.112 4.208 4.320 0.000 0.000 0.216 201 A C 2.484 180.163 177.584 0.159 0.000 1.181 201 A CA 1.107 53.230 52.037 0.144 0.000 0.620 201 A CB -0.647 18.408 19.000 0.092 0.000 0.819 201 A HN 0.144 nan 8.150 nan 0.000 0.442 202 V N -1.386 118.626 119.914 0.163 0.000 2.358 202 V HA -0.259 3.861 4.120 0.000 0.000 0.246 202 V C 2.334 178.485 176.094 0.095 0.000 1.047 202 V CA 1.952 64.297 62.300 0.076 0.000 1.035 202 V CB -1.067 30.816 31.823 0.100 0.000 0.658 202 V HN 0.723 nan 8.190 nan 0.000 0.452 203 Y N 1.637 122.077 120.300 0.233 0.000 2.128 203 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 203 Y C 2.401 178.381 175.900 0.133 0.000 1.154 203 Y CA 1.786 60.075 58.100 0.315 0.000 1.149 203 Y CB -0.484 38.216 38.460 0.401 0.000 0.976 203 Y HN 0.146 nan 8.280 nan 0.000 0.505 204 A N -0.900 122.030 122.820 0.182 0.000 1.902 204 A HA -0.211 4.110 4.320 0.000 0.000 0.217 204 A C 2.483 180.022 177.584 -0.075 0.000 1.181 204 A CA 1.967 54.024 52.037 0.032 0.000 0.623 204 A CB -1.394 17.673 19.000 0.111 0.000 0.818 204 A HN 0.535 nan 8.150 nan 0.000 0.443 205 S N -0.705 114.977 115.700 -0.031 0.000 2.355 205 S HA -0.115 4.355 4.470 0.000 0.000 0.222 205 S C 1.916 176.442 174.600 -0.124 0.000 1.031 205 S CA 1.580 59.776 58.200 -0.008 0.000 0.993 205 S CB -0.487 62.827 63.200 0.189 0.000 0.859 205 S HN 0.289 nan 8.310 nan 0.000 0.453 206 V N 2.609 122.319 119.914 -0.339 0.000 2.343 206 V HA -0.139 3.981 4.120 0.000 0.000 0.247 206 V C 2.697 178.540 176.094 -0.418 0.000 1.051 206 V CA 2.204 64.183 62.300 -0.536 0.000 1.036 206 V CB -0.841 30.289 31.823 -1.155 0.000 0.654 206 V HN 0.514 nan 8.190 nan 0.000 0.451 207 R N 0.424 120.670 120.500 -0.423 0.000 2.083 207 R HA -0.159 4.181 4.340 0.000 0.000 0.237 207 R C 2.321 178.510 176.300 -0.184 0.000 1.137 207 R CA 2.003 57.911 56.100 -0.320 0.000 0.951 207 R CB -0.785 29.276 30.300 -0.398 0.000 0.851 207 R HN 0.519 nan 8.270 nan 0.000 0.434 208 G N 0.881 109.591 108.800 -0.149 0.000 2.408 208 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 208 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 208 G C 1.490 176.349 174.900 -0.068 0.000 1.150 208 G CA 0.564 45.614 45.100 -0.084 0.000 0.776 208 G HN 0.247 nan 8.290 nan 0.000 0.542 209 L N -0.168 121.001 121.223 -0.089 0.000 2.056 209 L HA 0.051 4.391 4.340 0.000 0.000 0.207 209 L C 2.870 179.702 176.870 -0.064 0.000 1.078 209 L CA 0.443 55.240 54.840 -0.071 0.000 0.749 209 L CB -0.351 41.659 42.059 -0.082 0.000 0.901 209 L HN 0.179 nan 8.230 nan 0.000 0.433 210 L N -1.032 120.135 121.223 -0.094 0.000 2.017 210 L HA -0.232 4.108 4.340 0.000 0.000 0.208 210 L C 2.528 179.403 176.870 0.009 0.000 1.073 210 L CA 0.759 55.566 54.840 -0.055 0.000 0.745 210 L CB -0.469 41.537 42.059 -0.088 0.000 0.894 210 L HN 0.215 nan 8.230 nan 0.000 0.432 211 L N 0.244 121.460 121.223 -0.011 0.000 2.046 211 L HA -0.213 4.127 4.340 0.000 0.000 0.208 211 L C 2.589 179.513 176.870 0.090 0.000 1.077 211 L CA 1.717 56.580 54.840 0.038 0.000 0.747 211 L CB -0.856 41.199 42.059 -0.007 0.000 0.896 211 L HN 0.222 nan 8.230 nan 0.000 0.432 212 K N -0.756 119.665 120.400 0.036 0.000 2.026 212 K HA -0.166 4.154 4.320 0.000 0.000 0.208 212 K C 2.004 178.624 176.600 0.034 0.000 1.048 212 K CA 1.423 57.726 56.287 0.027 0.000 0.929 212 K CB -0.082 32.418 32.500 -0.001 0.000 0.713 212 K HN 0.269 nan 8.250 nan 0.000 0.439 213 A N 0.734 123.575 122.820 0.036 0.000 1.898 213 A HA -0.145 4.175 4.320 0.000 0.000 0.216 213 A C 1.995 179.610 177.584 0.051 0.000 1.181 213 A CA 1.282 53.337 52.037 0.030 0.000 0.620 213 A CB -0.801 18.210 19.000 0.018 0.000 0.819 213 A HN 0.543 nan 8.150 nan 0.000 0.442 214 F N 1.062 120.991 119.950 -0.035 0.000 2.102 214 F HA -0.077 4.450 4.527 0.000 0.000 0.298 214 F C 2.443 178.224 175.800 -0.031 0.000 1.105 214 F CA 1.407 59.385 58.000 -0.036 0.000 1.239 214 F CB -0.410 38.563 39.000 -0.045 0.000 0.991 214 F HN 0.234 nan 8.300 nan 0.000 0.474 215 A N -0.004 122.800 122.820 -0.027 0.000 1.897 215 A HA -0.113 4.207 4.320 0.000 0.000 0.215 215 A C 2.020 179.529 177.584 -0.125 0.000 1.181 215 A CA 1.598 53.568 52.037 -0.112 0.000 0.620 215 A CB -0.697 18.331 19.000 0.047 0.000 0.821 215 A HN 0.577 nan 8.150 nan 0.000 0.443 216 E N -0.374 119.786 120.200 -0.066 0.000 2.442 216 E HA 0.030 4.380 4.350 0.000 0.000 0.195 216 E C -0.280 176.298 176.600 -0.035 0.000 1.030 216 E CA 0.139 56.514 56.400 -0.041 0.000 0.869 216 E CB 0.042 29.732 29.700 -0.016 0.000 0.857 216 E HN 0.352 nan 8.360 nan 0.000 0.505 217 T N 1.258 115.772 114.554 -0.067 0.000 2.761 217 T HA 0.048 4.398 4.350 0.000 0.000 0.296 217 T C -0.417 174.261 174.700 -0.038 0.000 0.934 217 T CA -0.258 61.821 62.100 -0.035 0.000 1.091 217 T CB 0.366 69.209 68.868 -0.041 0.000 0.896 217 T HN 0.102 nan 8.240 nan 0.000 0.515 218 H N 2.896 121.930 119.070 -0.061 0.000 3.160 218 H HA 0.268 4.824 4.556 0.000 0.000 0.257 218 H C 0.456 175.759 175.328 -0.042 0.000 1.140 218 H CA 0.015 56.032 56.048 -0.052 0.000 1.492 218 H CB -0.017 29.733 29.762 -0.020 0.000 1.529 218 H HN 0.479 nan 8.280 nan 0.000 0.490 219 S N 5.041 120.539 115.700 -0.337 0.000 2.465 219 S HA 0.090 4.560 4.470 0.000 0.000 0.280 219 S C 1.156 175.603 174.600 -0.255 0.000 1.232 219 S CA -0.584 57.468 58.200 -0.247 0.000 1.066 219 S CB -0.022 63.047 63.200 -0.219 0.000 0.929 219 S HN 0.794 nan 8.310 nan 0.000 0.494 220 L N 3.962 125.109 121.223 -0.126 0.000 2.616 220 L HA 0.474 4.814 4.340 0.000 0.000 0.229 220 L C 0.651 177.523 176.870 0.003 0.000 1.110 220 L CA -0.010 54.778 54.840 -0.086 0.000 0.884 220 L CB 0.019 42.052 42.059 -0.043 0.000 1.115 220 L HN 0.738 nan 8.230 nan 0.000 0.481 221 A N -0.741 122.084 122.820 0.008 0.000 2.590 221 A HA 0.261 4.581 4.320 0.000 0.000 0.296 221 A C 0.035 177.610 177.584 -0.015 0.000 1.050 221 A CA -0.605 51.459 52.037 0.046 0.000 0.697 221 A CB 0.601 19.662 19.000 0.102 0.000 1.277 221 A HN -0.038 nan 8.150 nan 0.000 0.411 222 L N 0.446 121.635 121.223 -0.057 0.000 2.131 222 L HA -0.226 4.114 4.340 0.000 0.000 0.210 222 L C 2.431 179.307 176.870 0.011 0.000 1.092 222 L CA 2.058 56.880 54.840 -0.031 0.000 0.759 222 L CB -0.133 41.890 42.059 -0.061 0.000 0.903 222 L HN 1.044 nan 8.230 nan 0.000 0.435 223 Q N -0.658 119.150 119.800 0.012 0.000 2.096 223 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 223 Q C 2.074 178.118 176.000 0.073 0.000 0.982 223 Q CA 1.927 57.753 55.803 0.039 0.000 0.850 223 Q CB -0.247 28.509 28.738 0.029 0.000 0.901 223 Q HN 0.504 nan 8.270 nan 0.000 0.422 224 Q N -0.425 119.408 119.800 0.055 0.000 2.079 224 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 224 Q C 1.674 177.741 176.000 0.111 0.000 0.974 224 Q CA 1.714 57.565 55.803 0.079 0.000 0.840 224 Q CB 0.035 28.795 28.738 0.036 0.000 0.898 224 Q HN 0.396 nan 8.270 nan 0.000 0.430 225 T N 1.385 115.975 114.554 0.060 0.000 2.684 225 T HA -0.209 4.141 4.350 0.000 0.000 0.267 225 T C 1.709 176.465 174.700 0.094 0.000 1.036 225 T CA 1.655 63.787 62.100 0.054 0.000 1.148 225 T CB -0.243 68.643 68.868 0.031 0.000 0.863 225 T HN 0.376 nan 8.240 nan 0.000 0.436 226 M N -0.176 119.484 119.600 0.100 0.000 2.117 226 M HA -0.131 4.349 4.480 0.000 0.000 0.262 226 M C 2.157 178.509 176.300 0.087 0.000 1.065 226 M CA 1.624 56.976 55.300 0.086 0.000 1.114 226 M CB -0.265 32.378 32.600 0.072 0.000 1.361 226 M HN 0.315 nan 8.290 nan 0.000 0.408 227 Y N 1.401 121.707 120.300 0.010 0.000 2.181 227 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 227 Y C 2.159 178.064 175.900 0.008 0.000 1.146 227 Y CA 1.997 60.101 58.100 0.007 0.000 1.164 227 Y CB -0.174 38.289 38.460 0.007 0.000 0.982 227 Y HN 0.295 nan 8.280 nan 0.000 0.515 228 E N -0.097 120.138 120.200 0.059 0.000 2.106 228 E HA -0.201 4.149 4.350 0.000 0.000 0.192 228 E C 2.228 178.785 176.600 -0.072 0.000 0.984 228 E CA 1.529 57.917 56.400 -0.020 0.000 0.806 228 E CB -0.413 29.319 29.700 0.052 0.000 0.750 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 M N -0.096 119.484 119.600 -0.033 0.000 2.086 229 M HA -0.083 4.397 4.480 0.000 0.000 0.261 229 M C 2.374 178.619 176.300 -0.091 0.000 1.067 229 M CA 1.846 57.125 55.300 -0.036 0.000 1.116 229 M CB -0.545 32.061 32.600 0.010 0.000 1.348 229 M HN 0.132 nan 8.290 nan 0.000 0.407 230 G N -0.230 108.497 108.800 -0.122 0.000 2.402 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 230 G C 1.588 176.369 174.900 -0.199 0.000 1.162 230 G CA 0.703 45.715 45.100 -0.147 0.000 0.777 230 G HN 0.371 nan 8.290 nan 0.000 0.539 231 R N 0.543 120.853 120.500 -0.315 0.000 2.091 231 R HA -0.041 4.299 4.340 0.000 0.000 0.238 231 R C 2.845 179.054 176.300 -0.152 0.000 1.136 231 R CA 1.523 57.447 56.100 -0.293 0.000 0.959 231 R CB -0.381 29.686 30.300 -0.389 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.437 232 A N 0.183 122.929 122.820 -0.123 0.000 1.902 232 A HA -0.117 4.203 4.320 0.000 0.000 0.217 232 A C 2.268 179.811 177.584 -0.068 0.000 1.181 232 A CA 1.666 53.655 52.037 -0.081 0.000 0.623 232 A CB -0.560 18.400 19.000 -0.067 0.000 0.818 232 A HN 0.231 nan 8.150 nan 0.000 0.443 233 V N 0.602 120.465 119.914 -0.085 0.000 2.261 233 V HA -0.241 3.879 4.120 0.000 0.000 0.246 233 V C 2.455 178.543 176.094 -0.009 0.000 1.047 233 V CA 1.811 64.069 62.300 -0.069 0.000 1.015 233 V CB -0.663 31.049 31.823 -0.185 0.000 0.642 233 V HN 0.514 nan 8.190 nan 0.000 0.446 234 I N 0.147 120.694 120.570 -0.038 0.000 2.226 234 I HA -0.213 3.957 4.170 0.000 0.000 0.245 234 I C 2.498 178.613 176.117 -0.003 0.000 1.100 234 I CA 1.626 62.922 61.300 -0.006 0.000 1.374 234 I CB -1.306 36.681 38.000 -0.022 0.000 1.057 234 I HN 0.470 nan 8.210 nan 0.000 0.413 235 E N 0.077 120.258 120.200 -0.032 0.000 2.204 235 E HA -0.144 4.206 4.350 0.000 0.000 0.194 235 E C 1.966 178.532 176.600 -0.057 0.000 0.989 235 E CA 1.514 57.892 56.400 -0.037 0.000 0.824 235 E CB 0.014 29.687 29.700 -0.045 0.000 0.756 235 E HN 0.474 nan 8.360 nan 0.000 0.477 236 T N -0.777 113.732 114.554 -0.075 0.000 3.009 236 T HA -0.004 4.346 4.350 0.000 0.000 0.258 236 T C 0.038 174.528 174.700 -0.350 0.000 1.063 236 T CA 0.644 62.624 62.100 -0.200 0.000 1.139 236 T CB 0.026 68.757 68.868 -0.229 0.000 0.890 236 T HN 0.118 nan 8.240 nan 0.000 0.471 237 H N 0.684 119.732 119.070 -0.038 0.000 2.685 237 H HA 0.308 4.864 4.556 0.000 0.000 0.307 237 H C -2.019 173.324 175.328 0.025 0.000 1.017 237 H CA -2.035 54.009 56.048 -0.007 0.000 1.237 237 H CB 1.565 31.325 29.762 -0.004 0.000 1.409 237 H HN -0.029 nan 8.280 nan 0.000 0.488 238 P HA -0.177 nan 4.420 nan 0.000 0.222 238 P C 1.134 178.508 177.300 0.123 0.000 1.147 238 P CA 0.930 64.079 63.100 0.081 0.000 0.790 238 P CB 0.448 32.173 31.700 0.041 0.000 0.780 239 E N -0.429 119.874 120.200 0.172 0.000 2.502 239 E HA -0.014 4.336 4.350 0.000 0.000 0.194 239 E C 0.390 177.187 176.600 0.329 0.000 1.062 239 E CA 0.362 56.888 56.400 0.210 0.000 0.867 239 E CB -0.293 29.506 29.700 0.164 0.000 0.888 239 E HN 0.312 nan 8.360 nan 0.000 0.510 240 I N 1.803 122.535 120.570 0.269 0.000 2.378 240 I HA 0.128 4.298 4.170 0.000 0.000 0.291 240 I C 0.209 176.422 176.117 0.160 0.000 0.992 240 I CA -0.584 60.853 61.300 0.229 0.000 1.154 240 I CB 1.655 39.746 38.000 0.151 0.000 1.315 240 I HN -0.264 nan 8.210 nan 0.000 0.448 241 D N 3.968 124.463 120.400 0.158 0.000 2.355 241 D HA 0.044 4.684 4.640 0.000 0.000 0.206 241 D C 0.113 176.493 176.300 0.133 0.000 1.010 241 D CA 0.844 54.926 54.000 0.136 0.000 0.875 241 D CB 0.590 41.476 40.800 0.142 0.000 0.966 241 D HN 0.728 nan 8.370 nan 0.000 0.512 242 E N -0.640 119.657 120.200 0.162 0.000 2.401 242 E HA 0.441 4.791 4.350 0.000 0.000 0.280 242 E C -1.319 175.395 176.600 0.190 0.000 1.039 242 E CA -0.858 55.630 56.400 0.148 0.000 0.814 242 E CB 1.706 31.503 29.700 0.161 0.000 1.275 242 E HN -0.055 nan 8.360 nan 0.000 0.448 243 I N 0.631 121.269 120.570 0.113 0.000 2.607 243 I HA 0.452 4.622 4.170 0.000 0.000 0.290 243 I C -1.704 174.421 176.117 0.013 0.000 1.129 243 I CA -0.654 60.733 61.300 0.147 0.000 1.042 243 I CB 1.619 39.693 38.000 0.124 0.000 1.242 243 I HN 0.513 nan 8.210 nan 0.000 0.421 244 K N 7.993 128.377 120.400 -0.028 0.000 2.207 244 K HA 0.718 5.038 4.320 0.000 0.000 0.255 244 K C -1.247 175.333 176.600 -0.033 0.000 0.941 244 K CA -0.764 55.432 56.287 -0.152 0.000 0.825 244 K CB 2.352 34.590 32.500 -0.435 0.000 1.119 244 K HN 0.566 nan 8.250 nan 0.000 0.430 245 M N 0.794 120.372 119.600 -0.038 0.000 2.501 245 M HA 0.245 4.725 4.480 0.000 0.000 0.293 245 M C -0.920 175.371 176.300 -0.015 0.000 1.192 245 M CA -0.732 54.567 55.300 -0.002 0.000 0.886 245 M CB 2.535 35.142 32.600 0.012 0.000 1.710 245 M HN 0.440 nan 8.290 nan 0.000 0.457 246 S N 3.517 119.214 115.700 -0.006 0.000 2.774 246 S HA 0.685 5.155 4.470 0.000 0.000 0.297 246 S C -1.478 173.115 174.600 -0.012 0.000 1.143 246 S CA -0.647 57.550 58.200 -0.006 0.000 1.090 246 S CB 0.371 63.572 63.200 0.000 0.000 1.019 246 S HN 0.648 nan 8.310 nan 0.000 0.482 247 L N 6.960 128.176 121.223 -0.012 0.000 2.319 247 L HA 0.569 4.909 4.340 0.000 0.000 0.281 247 L C -2.273 174.579 176.870 -0.029 0.000 1.005 247 L CA -2.108 52.713 54.840 -0.032 0.000 0.828 247 L CB 2.070 44.114 42.059 -0.024 0.000 1.227 247 L HN 0.434 nan 8.230 nan 0.000 0.415 248 P HA 0.088 nan 4.420 nan 0.000 0.278 248 P C -1.042 176.200 177.300 -0.097 0.000 1.238 248 P CA -0.528 62.548 63.100 -0.039 0.000 0.794 248 P CB 1.306 32.885 31.700 -0.202 0.000 0.955 249 N N 2.557 121.189 118.700 -0.113 0.000 2.589 249 N HA 0.083 4.824 4.740 0.000 0.000 0.232 249 N C -0.491 174.777 175.510 -0.404 0.000 1.015 249 N CA -0.177 52.746 53.050 -0.211 0.000 0.931 249 N CB 0.092 38.461 38.487 -0.196 0.000 1.150 249 N HN 0.192 nan 8.380 nan 0.000 0.512 250 K N 3.205 123.445 120.400 -0.266 0.000 2.220 250 K HA 0.086 4.406 4.320 0.000 0.000 0.283 250 K C -0.361 176.157 176.600 -0.137 0.000 1.098 250 K CA -0.361 55.785 56.287 -0.235 0.000 0.928 250 K CB 0.051 32.478 32.500 -0.121 0.000 1.214 250 K HN 0.533 nan 8.250 nan 0.000 0.442 251 H N 1.798 120.781 119.070 -0.144 0.000 3.070 251 H HA -0.037 4.519 4.556 0.000 0.000 0.313 251 H C -0.400 174.641 175.328 -0.478 0.000 0.997 251 H CA 0.180 55.986 56.048 -0.404 0.000 1.438 251 H CB 0.183 29.515 29.762 -0.716 0.000 1.455 251 H HN 0.380 nan 8.280 nan 0.000 0.575 252 H N 3.320 122.164 119.070 -0.378 0.000 2.718 252 H HA 0.177 4.733 4.556 0.000 0.000 0.295 252 H C -0.838 174.467 175.328 -0.038 0.000 1.051 252 H CA -0.652 55.279 56.048 -0.195 0.000 1.260 252 H CB -0.047 29.568 29.762 -0.246 0.000 1.403 252 H HN 0.454 nan 8.280 nan 0.000 0.488 253 F N 2.632 122.754 119.950 0.287 0.000 2.438 253 F HA 0.105 4.632 4.527 0.000 0.000 0.356 253 F C 0.437 176.435 175.800 0.330 0.000 1.099 253 F CA -0.843 57.336 58.000 0.298 0.000 1.185 253 F CB 0.535 39.675 39.000 0.235 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.526 254 L N 5.417 126.865 121.223 0.375 0.000 2.433 254 L HA 0.229 4.569 4.340 0.000 0.000 0.275 254 L C -0.333 176.558 176.870 0.035 0.000 1.128 254 L CA 0.103 54.916 54.840 -0.046 0.000 0.875 254 L CB 0.026 42.050 42.059 -0.059 0.000 1.171 254 L HN 0.348 nan 8.230 nan 0.000 0.463 255 V N 4.567 124.469 119.914 -0.019 0.000 2.585 255 V HA 0.029 4.149 4.120 0.000 0.000 0.296 255 V C 0.240 176.318 176.094 -0.025 0.000 1.035 255 V CA -0.330 61.986 62.300 0.027 0.000 1.084 255 V CB 0.934 32.784 31.823 0.046 0.000 0.953 255 V HN 0.764 nan 8.190 nan 0.000 0.483 256 D N 4.365 124.743 120.400 -0.036 0.000 2.365 256 D HA 0.254 4.894 4.640 0.000 0.000 0.237 256 D C 0.467 176.674 176.300 -0.155 0.000 1.190 256 D CA 0.025 53.974 54.000 -0.084 0.000 0.867 256 D CB 0.745 41.490 40.800 -0.091 0.000 1.050 256 D HN 0.458 nan 8.370 nan 0.000 0.491 257 L N 3.099 124.249 121.223 -0.122 0.000 2.728 257 L HA 0.108 4.448 4.340 0.000 0.000 0.238 257 L C 1.906 178.669 176.870 -0.179 0.000 1.143 257 L CA -0.229 54.532 54.840 -0.132 0.000 0.937 257 L CB 0.174 42.266 42.059 0.054 0.000 1.225 257 L HN 0.348 nan 8.230 nan 0.000 0.507 258 Q N 0.548 120.245 119.800 -0.172 0.000 2.170 258 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 258 Q C -0.399 175.498 176.000 -0.173 0.000 0.976 258 Q CA 1.389 57.117 55.803 -0.124 0.000 0.858 258 Q CB -1.113 27.572 28.738 -0.089 0.000 0.907 258 Q HN 0.408 nan 8.270 nan 0.000 0.433 259 P HA -0.107 nan 4.420 nan 0.000 0.225 259 P C 0.440 177.641 177.300 -0.165 0.000 1.148 259 P CA 1.050 63.948 63.100 -0.336 0.000 0.779 259 P CB -0.198 31.175 31.700 -0.544 0.000 0.780 260 F N -2.527 117.420 119.950 -0.006 0.000 2.664 260 F HA 0.365 4.892 4.527 0.000 0.000 0.303 260 F C 1.553 177.351 175.800 -0.003 0.000 1.092 260 F CA -0.127 57.870 58.000 -0.005 0.000 1.305 260 F CB -0.060 38.936 39.000 -0.006 0.000 1.054 260 F HN -0.077 nan 8.300 nan 0.000 0.565 261 G N 1.301 110.167 108.800 0.109 0.000 2.147 261 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 261 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 261 G C -0.204 174.734 174.900 0.063 0.000 1.005 261 G CA -0.253 44.888 45.100 0.068 0.000 0.713 261 G HN 0.433 nan 8.290 nan 0.000 0.515 262 Q N 0.382 120.225 119.800 0.072 0.000 2.345 262 Q HA 0.543 4.884 4.340 0.000 0.000 0.268 262 Q C -0.510 175.505 176.000 0.025 0.000 1.054 262 Q CA -0.747 55.091 55.803 0.059 0.000 0.835 262 Q CB 1.798 30.594 28.738 0.095 0.000 1.339 262 Q HN 0.464 nan 8.270 nan 0.000 0.447 263 D N 0.346 120.757 120.400 0.018 0.000 2.387 263 D HA 0.215 4.855 4.640 0.000 0.000 0.255 263 D C -0.581 175.717 176.300 -0.002 0.000 1.081 263 D CA -0.692 53.310 54.000 0.003 0.000 0.994 263 D CB 0.781 41.585 40.800 0.006 0.000 1.127 263 D HN 0.353 nan 8.370 nan 0.000 0.513 264 N N 0.134 118.823 118.700 -0.019 0.000 2.707 264 N HA 0.231 4.971 4.740 0.000 0.000 0.249 264 N C -2.666 172.816 175.510 -0.047 0.000 1.299 264 N CA -1.582 51.441 53.050 -0.045 0.000 0.769 264 N CB 1.240 39.677 38.487 -0.083 0.000 1.236 264 N HN 0.168 nan 8.380 nan 0.000 0.524 265 P HA 0.169 nan 4.420 nan 0.000 0.231 265 P C -0.808 176.508 177.300 0.027 0.000 1.756 265 P CA 0.024 63.131 63.100 0.011 0.000 0.990 265 P CB -0.525 31.190 31.700 0.025 0.000 1.973 266 N N 0.945 119.639 118.700 -0.010 0.000 2.740 266 N HA -0.156 4.584 4.740 0.000 0.000 0.248 266 N C 0.476 176.066 175.510 0.132 0.000 1.062 266 N CA 0.947 54.035 53.050 0.062 0.000 0.704 266 N CB -1.312 37.301 38.487 0.209 0.000 0.968 266 N HN 0.544 nan 8.380 nan 0.000 0.547 267 E N -0.823 119.340 120.200 -0.062 0.000 2.354 267 E HA 0.137 4.487 4.350 0.000 0.000 0.203 267 E C 0.113 176.747 176.600 0.057 0.000 0.841 267 E CA 0.287 56.741 56.400 0.090 0.000 1.046 267 E CB 0.697 30.433 29.700 0.061 0.000 1.040 267 E HN 0.060 nan 8.360 nan 0.000 0.504 268 V N 2.606 122.397 119.914 -0.206 0.000 2.350 268 V HA 0.314 4.434 4.120 0.000 0.000 0.276 268 V C -0.860 175.069 176.094 -0.275 0.000 1.028 268 V CA -0.250 61.997 62.300 -0.088 0.000 0.860 268 V CB 0.246 32.054 31.823 -0.026 0.000 0.990 268 V HN 0.043 nan 8.190 nan 0.000 0.453 269 F N 3.304 123.352 119.950 0.165 0.000 2.577 269 F HA 0.502 5.029 4.527 0.000 0.000 0.318 269 F C -0.400 175.546 175.800 0.243 0.000 1.065 269 F CA -1.077 57.049 58.000 0.209 0.000 0.929 269 F CB 1.750 40.882 39.000 0.219 0.000 1.237 269 F HN 0.491 nan 8.300 nan 0.000 0.468 270 Y N 1.641 122.140 120.300 0.331 0.000 2.353 270 Y HA 0.714 5.264 4.550 0.000 0.000 0.340 270 Y C -0.659 175.322 175.900 0.136 0.000 0.972 270 Y CA -1.116 57.114 58.100 0.217 0.000 1.157 270 Y CB 0.954 39.551 38.460 0.229 0.000 1.157 270 Y HN 0.722 nan 8.280 nan 0.000 0.495 271 A N 6.091 128.772 122.820 -0.231 0.000 2.506 271 A HA 0.662 4.982 4.320 0.000 0.000 0.320 271 A C 0.010 177.208 177.584 -0.643 0.000 1.424 271 A CA -0.188 51.455 52.037 -0.656 0.000 1.044 271 A CB -0.711 17.951 19.000 -0.564 0.000 1.140 271 A HN 0.961 nan 8.150 nan 0.000 0.538 272 A N 2.332 124.694 122.820 -0.763 0.000 2.407 272 A HA 0.444 4.765 4.320 0.000 0.000 0.248 272 A C 0.561 178.061 177.584 -0.140 0.000 1.082 272 A CA -0.284 51.474 52.037 -0.465 0.000 0.785 272 A CB 0.223 19.157 19.000 -0.112 0.000 1.020 272 A HN 0.747 nan 8.150 nan 0.000 0.489 273 D N 0.635 121.034 120.400 -0.002 0.000 2.154 273 D HA 0.074 4.714 4.640 0.000 0.000 0.211 273 D C 0.491 176.868 176.300 0.127 0.000 0.977 273 D CA 1.269 55.290 54.000 0.035 0.000 0.869 273 D CB 0.103 40.941 40.800 0.062 0.000 1.022 273 D HN 0.621 nan 8.370 nan 0.000 0.461 274 R N 0.419 121.021 120.500 0.170 0.000 2.725 274 R HA 0.469 4.809 4.340 0.000 0.000 0.277 274 R C -2.183 174.221 176.300 0.173 0.000 0.987 274 R CA -1.294 54.937 56.100 0.218 0.000 0.901 274 R CB 2.047 32.453 30.300 0.177 0.000 1.207 274 R HN 0.066 nan 8.270 nan 0.000 0.463 275 P HA 0.256 nan 4.420 nan 0.000 0.279 275 P C -1.447 175.951 177.300 0.164 0.000 1.282 275 P CA -0.271 62.864 63.100 0.058 0.000 0.788 275 P CB 0.499 32.197 31.700 -0.003 0.000 1.139 276 Y N -4.121 116.189 120.300 0.017 0.000 2.571 276 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 276 Y C -0.014 175.816 175.900 -0.116 0.000 1.076 276 Y CA -1.500 56.502 58.100 -0.164 0.000 1.029 276 Y CB 0.494 38.822 38.460 -0.220 0.000 1.308 276 Y HN 0.545 nan 8.280 nan 0.000 0.461 277 G N 1.531 110.285 108.800 -0.078 0.000 2.527 277 G HA2 0.433 4.393 3.960 0.000 0.000 0.248 277 G HA3 0.433 4.393 3.960 0.000 0.000 0.248 277 G C -1.704 173.226 174.900 0.049 0.000 1.231 277 G CA -0.451 44.639 45.100 -0.017 0.000 0.838 277 G HN 0.768 nan 8.290 nan 0.000 0.570 278 L N 2.214 123.448 121.223 0.017 0.000 2.457 278 L HA 0.570 4.910 4.340 0.000 0.000 0.266 278 L C -1.243 175.632 176.870 0.009 0.000 0.979 278 L CA -0.723 54.151 54.840 0.057 0.000 0.857 278 L CB 1.538 43.641 42.059 0.073 0.000 1.213 278 L HN 0.314 nan 8.230 nan 0.000 0.418 279 I N 4.217 124.788 120.570 0.002 0.000 2.354 279 I HA 0.508 4.678 4.170 0.000 0.000 0.292 279 I C -0.242 175.874 176.117 -0.001 0.000 0.989 279 I CA -0.120 61.177 61.300 -0.006 0.000 1.188 279 I CB 1.701 39.692 38.000 -0.015 0.000 1.342 279 I HN 0.565 nan 8.210 nan 0.000 0.457 280 E N 4.993 125.191 120.200 -0.004 0.000 2.314 280 E HA 0.907 5.257 4.350 0.000 0.000 0.272 280 E C -1.271 175.319 176.600 -0.016 0.000 0.884 280 E CA -1.173 55.219 56.400 -0.013 0.000 0.753 280 E CB 2.704 32.392 29.700 -0.020 0.000 1.213 280 E HN 0.614 nan 8.360 nan 0.000 0.432 281 A N 1.292 124.097 122.820 -0.025 0.000 2.601 281 A HA 0.682 5.002 4.320 0.000 0.000 0.291 281 A C -1.195 176.355 177.584 -0.056 0.000 1.075 281 A CA -0.735 51.289 52.037 -0.022 0.000 0.671 281 A CB 2.043 21.059 19.000 0.028 0.000 1.277 281 A HN 0.394 nan 8.150 nan 0.000 0.417 282 T N 1.288 115.805 114.554 -0.062 0.000 2.786 282 T HA 0.580 4.930 4.350 0.000 0.000 0.283 282 T C -0.830 173.853 174.700 -0.028 0.000 0.992 282 T CA -0.006 62.035 62.100 -0.099 0.000 0.954 282 T CB 0.521 69.293 68.868 -0.161 0.000 0.934 282 T HN 0.391 nan 8.240 nan 0.000 0.440 283 I N 3.561 124.115 120.570 -0.027 0.000 2.339 283 I HA 0.353 4.523 4.170 0.000 0.000 0.290 283 I C 0.252 176.367 176.117 -0.004 0.000 0.994 283 I CA -0.245 61.045 61.300 -0.016 0.000 1.191 283 I CB 1.479 39.423 38.000 -0.093 0.000 1.343 283 I HN 0.518 nan 8.210 nan 0.000 0.458 284 Q N 4.435 124.248 119.800 0.020 0.000 2.387 284 Q HA 0.544 4.884 4.340 0.000 0.000 0.273 284 Q C -0.411 175.615 176.000 0.043 0.000 1.089 284 Q CA -1.161 54.666 55.803 0.041 0.000 0.824 284 Q CB 2.593 31.363 28.738 0.053 0.000 1.367 284 Q HN 0.438 nan 8.270 nan 0.000 0.443 285 R N 1.723 122.256 120.500 0.054 0.000 2.442 285 R HA 0.006 4.346 4.340 0.000 0.000 0.291 285 R C -0.229 176.104 176.300 0.055 0.000 1.069 285 R CA -0.006 56.125 56.100 0.051 0.000 1.022 285 R CB 0.578 30.916 30.300 0.063 0.000 0.976 285 R HN 0.629 nan 8.270 nan 0.000 0.443 286 E N 2.891 123.120 120.200 0.049 0.000 2.558 286 E HA -0.066 4.284 4.350 0.000 0.000 0.255 286 E C 0.503 177.133 176.600 0.050 0.000 0.968 286 E CA 1.310 57.740 56.400 0.049 0.000 0.939 286 E CB 0.211 29.937 29.700 0.044 0.000 0.921 286 E HN 0.909 nan 8.360 nan 0.000 0.477 287 G N 3.182 112.013 108.800 0.052 0.000 2.176 287 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 287 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 287 G C 0.272 175.209 174.900 0.062 0.000 0.979 287 G CA 0.430 45.561 45.100 0.052 0.000 0.641 287 G HN 0.824 nan 8.290 nan 0.000 0.530 288 S N -0.461 115.283 115.700 0.073 0.000 2.634 288 S HA 0.580 5.050 4.470 0.000 0.000 0.261 288 S C 0.553 175.215 174.600 0.102 0.000 1.271 288 S CA 0.073 58.328 58.200 0.092 0.000 0.985 288 S CB 1.227 64.489 63.200 0.105 0.000 0.968 288 S HN 0.720 nan 8.310 nan 0.000 0.568 289 R N 0.012 120.589 120.500 0.129 0.000 2.537 289 R HA 0.202 4.542 4.340 0.000 0.000 0.281 289 R C 1.282 177.669 176.300 0.145 0.000 0.988 289 R CA 0.549 56.733 56.100 0.140 0.000 1.077 289 R CB -0.082 30.333 30.300 0.193 0.000 0.932 289 R HN 0.827 nan 8.270 nan 0.000 0.409 290 A N 3.467 126.354 122.820 0.111 0.000 1.872 290 A HA -0.023 4.297 4.320 0.000 0.000 0.214 290 A C 1.031 178.685 177.584 0.117 0.000 1.187 290 A CA 1.895 53.989 52.037 0.094 0.000 0.614 290 A CB -0.310 18.728 19.000 0.064 0.000 0.826 290 A HN 0.878 nan 8.150 nan 0.000 0.442 291 D N -1.331 119.153 120.400 0.141 0.000 2.552 291 D HA 0.454 5.095 4.640 0.000 0.000 0.285 291 D C -0.348 176.096 176.300 0.241 0.000 1.206 291 D CA -0.420 53.690 54.000 0.183 0.000 0.826 291 D CB -0.579 40.288 40.800 0.111 0.000 1.179 291 D HN 0.589 nan 8.370 nan 0.000 0.508 292 H N 0.812 120.045 119.070 0.272 0.000 3.001 292 H HA 0.209 4.766 4.556 0.000 0.000 0.334 292 H C -1.454 173.960 175.328 0.144 0.000 1.034 292 H CA -0.339 55.817 56.048 0.180 0.000 1.420 292 H CB 1.605 31.449 29.762 0.136 0.000 1.405 292 H HN 0.151 nan 8.280 nan 0.000 0.593 293 P HA -0.173 nan 4.420 nan 0.000 0.218 293 P C 1.606 178.970 177.300 0.106 0.000 1.148 293 P CA 1.092 64.203 63.100 0.018 0.000 0.822 293 P CB 0.087 31.723 31.700 -0.106 0.000 0.784 294 I N -1.938 118.767 120.570 0.225 0.000 2.423 294 I HA -0.213 3.957 4.170 0.000 0.000 0.254 294 I C 1.413 177.419 176.117 -0.186 0.000 1.151 294 I CA 1.381 62.633 61.300 -0.080 0.000 1.421 294 I CB -0.190 37.610 38.000 -0.334 0.000 1.079 294 I HN -0.001 nan 8.210 nan 0.000 0.431 295 W N 0.082 121.435 121.300 0.088 0.000 2.519 295 W HA -0.100 4.560 4.660 0.000 0.000 0.266 295 W C 2.672 179.203 176.519 0.020 0.000 1.253 295 W CA 0.523 57.890 57.345 0.035 0.000 1.274 295 W CB -0.321 29.164 29.460 0.042 0.000 1.114 295 W HN 0.021 nan 8.180 nan 0.000 0.596 296 S N -0.080 115.743 115.700 0.205 0.000 2.368 296 S HA -0.063 4.407 4.470 0.000 0.000 0.224 296 S C 1.143 175.783 174.600 0.067 0.000 1.029 296 S CA 1.242 59.514 58.200 0.120 0.000 0.988 296 S CB -1.247 62.002 63.200 0.080 0.000 0.838 296 S HN 0.553 nan 8.310 nan 0.000 0.462 297 N N 0.000 118.718 118.700 0.030 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 297 N CB 0.000 38.488 38.487 0.001 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667