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 2ntl_1_C DATA FIRST_RESID -3 DATA SEQUENCE RGSHMYLGRI LAVGRNSNGS FVAYRVSSRS FPNRTTSIQE ERVAVVPVEG DATA SEQUENCE HERDVFRNPY IAYNCIRIVG DTAVVSNGSH TDTIADKVAL GMNLRDAIGL DATA SEQUENCE SLLAMDYEKD ELNTPRIAAA INGSEAFIGI VTADGLMVSR VPEETPVYIS DATA SEQUENCE TYEQTEPAAT EFKAGSPEEA AEFILKGGEF AAFTHPVTAA AAFNDGEGWN DATA SEQUENCE LATREM 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.417 176.300 0.195 0.000 0.893 -3 R CA 0.000 56.194 56.100 0.156 0.000 0.921 -3 R CB 0.000 30.360 30.300 0.101 0.000 0.687 -2 G N 0.832 109.708 108.800 0.127 0.000 2.783 -2 G HA2 -0.418 3.622 3.960 0.134 0.000 0.225 -2 G HA3 -0.418 3.622 3.960 0.134 0.000 0.225 -2 G C 1.212 176.156 174.900 0.074 0.000 1.191 -2 G CA 2.257 47.413 45.100 0.094 0.000 0.774 -2 G HN 0.645 nan 8.290 nan 0.000 0.632 -1 S N -0.569 115.141 115.700 0.017 0.000 2.547 -1 S HA -0.022 4.529 4.470 0.134 0.000 0.235 -1 S C 0.888 175.390 174.600 -0.163 0.000 0.980 -1 S CA 0.391 58.538 58.200 -0.089 0.000 0.941 -1 S CB -0.268 62.830 63.200 -0.171 0.000 0.763 -1 S HN 0.536 nan 8.310 nan 0.000 0.532 0 H N 1.483 120.606 119.070 0.088 0.000 2.821 0 H HA 0.323 4.958 4.556 0.132 0.000 0.262 0 H C 0.146 175.573 175.328 0.164 0.000 1.402 0 H CA -0.271 55.846 56.048 0.115 0.000 1.293 0 H CB 0.453 30.269 29.762 0.090 0.000 1.533 0 H HN 0.326 nan 8.280 nan 0.000 0.528 1 M N 2.070 121.828 119.600 0.262 0.000 2.493 1 M HA 0.003 4.563 4.480 0.134 0.000 0.244 1 M C -0.282 176.264 176.300 0.411 0.000 1.182 1 M CA -0.196 55.298 55.300 0.323 0.000 0.981 1 M CB -0.709 32.037 32.600 0.243 0.000 1.551 1 M HN 0.334 nan 8.290 nan 0.000 0.476 2 Y N 0.953 121.391 120.300 0.231 0.000 2.417 2 Y HA 0.342 4.980 4.550 0.147 0.000 0.336 2 Y C 0.260 176.273 175.900 0.189 0.000 0.961 2 Y CA -0.659 57.564 58.100 0.206 0.000 1.215 2 Y CB 0.686 39.216 38.460 0.116 0.000 1.120 2 Y HN 0.029 nan 8.280 nan 0.000 0.499 3 L N 5.223 126.281 121.223 -0.276 0.000 2.567 3 L HA 0.340 4.761 4.340 0.134 0.000 0.225 3 L C 1.514 178.148 176.870 -0.394 0.000 1.119 3 L CA 0.954 55.620 54.840 -0.289 0.000 0.871 3 L CB -0.752 41.071 42.059 -0.393 0.000 1.036 3 L HN 1.014 nan 8.230 nan 0.000 0.459 4 G N -0.162 108.146 108.800 -0.821 0.000 2.527 4 G HA2 -0.326 3.714 3.960 0.134 0.000 0.268 4 G HA3 -0.326 3.714 3.960 0.134 0.000 0.268 4 G C -0.045 174.677 174.900 -0.297 0.000 1.175 4 G CA -0.273 44.516 45.100 -0.517 0.000 0.962 4 G HN 0.210 nan 8.290 nan 0.000 0.560 5 R N 0.229 120.578 120.500 -0.251 0.000 2.442 5 R HA 0.666 5.086 4.340 0.134 0.000 0.291 5 R C 0.390 176.541 176.300 -0.250 0.000 1.069 5 R CA 0.260 56.228 56.100 -0.220 0.000 1.022 5 R CB 0.093 30.346 30.300 -0.079 0.000 0.976 5 R HN 0.529 nan 8.270 nan 0.000 0.443 6 I N 4.163 124.540 120.570 -0.321 0.000 2.689 6 I HA 0.484 4.735 4.170 0.134 0.000 0.299 6 I C -1.032 174.991 176.117 -0.156 0.000 1.059 6 I CA -1.379 59.828 61.300 -0.155 0.000 1.055 6 I CB 1.716 39.690 38.000 -0.043 0.000 1.243 6 I HN 0.358 nan 8.210 nan 0.000 0.425 7 L N 3.261 124.527 121.223 0.072 0.000 2.434 7 L HA 1.077 5.497 4.340 0.134 0.000 0.260 7 L C -1.002 175.982 176.870 0.191 0.000 0.983 7 L CA -0.466 54.466 54.840 0.153 0.000 0.820 7 L CB 1.936 44.145 42.059 0.250 0.000 1.361 7 L HN 0.655 nan 8.230 nan 0.000 0.410 8 A N 1.566 124.468 122.820 0.136 0.000 2.469 8 A HA 0.978 5.378 4.320 0.134 0.000 0.299 8 A C -1.340 176.219 177.584 -0.041 0.000 1.098 8 A CA -0.439 51.681 52.037 0.138 0.000 0.737 8 A CB 2.158 21.240 19.000 0.138 0.000 1.312 8 A HN 1.689 nan 8.150 nan 0.000 0.414 9 V N -0.028 119.786 119.914 -0.168 0.000 3.147 9 V HA 0.892 5.092 4.120 0.134 0.000 0.299 9 V C -0.040 175.685 176.094 -0.616 0.000 1.302 9 V CA 0.927 62.946 62.300 -0.468 0.000 1.015 9 V CB 1.943 33.620 31.823 -0.243 0.000 1.086 9 V HN 2.646 nan 8.190 nan 0.000 0.437 10 G N 4.927 113.153 108.800 -0.956 0.000 2.352 10 G HA2 0.346 4.386 3.960 0.134 0.000 0.283 10 G HA3 0.346 4.386 3.960 0.134 0.000 0.283 10 G C -1.703 172.833 174.900 -0.606 0.000 1.308 10 G CA -0.649 44.092 45.100 -0.598 0.000 0.892 10 G HN 0.899 nan 8.290 nan 0.000 0.504 11 R N 0.083 120.494 120.500 -0.148 0.000 2.795 11 R HA 0.688 5.108 4.340 0.134 0.000 0.275 11 R C -0.521 175.910 176.300 0.219 0.000 0.981 11 R CA -0.873 55.248 56.100 0.035 0.000 0.917 11 R CB 2.112 32.400 30.300 -0.021 0.000 1.202 11 R HN 0.862 nan 8.270 nan 0.000 0.469 12 N N -1.588 117.274 118.700 0.270 0.000 3.102 12 N HA 0.119 4.939 4.740 0.134 0.000 0.299 12 N C 0.270 175.880 175.510 0.166 0.000 1.482 12 N CA -0.831 52.361 53.050 0.236 0.000 0.785 12 N CB 0.387 39.047 38.487 0.288 0.000 1.680 12 N HN 0.384 nan 8.380 nan 0.000 0.594 13 S N -0.933 114.843 115.700 0.128 0.000 2.419 13 S HA -0.154 4.396 4.470 0.134 0.000 0.235 13 S C 0.782 175.451 174.600 0.114 0.000 1.019 13 S CA 0.914 59.170 58.200 0.093 0.000 0.982 13 S CB -0.679 62.558 63.200 0.062 0.000 0.789 13 S HN 0.614 nan 8.310 nan 0.000 0.490 14 N N 1.595 120.408 118.700 0.188 0.000 2.392 14 N HA 0.323 5.143 4.740 0.134 0.000 0.177 14 N C 0.957 176.700 175.510 0.389 0.000 1.066 14 N CA 0.877 54.078 53.050 0.252 0.000 0.895 14 N CB 0.742 39.357 38.487 0.214 0.000 0.988 14 N HN 0.622 nan 8.380 nan 0.000 0.457 15 G N -0.459 108.513 108.800 0.285 0.000 2.352 15 G HA2 0.106 4.146 3.960 0.134 0.000 0.283 15 G HA3 0.106 4.146 3.960 0.134 0.000 0.283 15 G C -1.574 173.160 174.900 -0.277 0.000 1.308 15 G CA -0.656 44.411 45.100 -0.055 0.000 0.892 15 G HN 0.042 nan 8.290 nan 0.000 0.504 16 S N -0.674 114.703 115.700 -0.539 0.000 2.651 16 S HA 0.945 5.496 4.470 0.134 0.000 0.291 16 S C -0.644 173.742 174.600 -0.358 0.000 1.141 16 S CA 0.117 58.100 58.200 -0.360 0.000 1.027 16 S CB 1.156 64.202 63.200 -0.256 0.000 1.043 16 S HN 1.598 nan 8.310 nan 0.000 0.530 17 F N -1.134 118.756 119.950 -0.100 0.000 2.807 17 F HA 0.705 5.274 4.527 0.070 0.000 0.316 17 F C -1.647 174.165 175.800 0.020 0.000 1.162 17 F CA -1.405 56.627 58.000 0.054 0.000 0.910 17 F CB 0.767 39.746 39.000 -0.035 0.000 1.314 17 F HN 0.490 nan 8.300 nan 0.000 0.454 18 V N -0.646 119.389 119.914 0.202 0.000 2.733 18 V HA 1.011 5.211 4.120 0.134 0.000 0.306 18 V C -0.987 175.237 176.094 0.216 0.000 1.084 18 V CA -0.410 61.915 62.300 0.042 0.000 0.905 18 V CB 0.757 32.522 31.823 -0.097 0.000 1.010 18 V HN 1.867 nan 8.190 nan 0.000 0.424 19 A N 3.841 126.763 122.820 0.171 0.000 2.413 19 A HA 0.973 5.374 4.320 0.134 0.000 0.307 19 A C -1.619 176.089 177.584 0.207 0.000 1.087 19 A CA -0.820 51.330 52.037 0.188 0.000 0.750 19 A CB 2.025 21.117 19.000 0.155 0.000 1.296 19 A HN 1.755 nan 8.150 nan 0.000 0.423 20 Y N 0.541 120.878 120.300 0.060 0.000 2.513 20 Y HA 0.680 5.253 4.550 0.039 0.000 0.340 20 Y C -0.513 175.418 175.900 0.052 0.000 1.055 20 Y CA -0.574 57.556 58.100 0.050 0.000 1.020 20 Y CB 1.670 40.160 38.460 0.051 0.000 1.301 20 Y HN 0.875 nan 8.280 nan 0.000 0.453 21 R N 4.835 124.948 120.500 -0.645 0.000 2.604 21 R HA 0.724 5.145 4.340 0.134 0.000 0.281 21 R C -2.305 173.700 176.300 -0.491 0.000 1.020 21 R CA -0.720 55.158 56.100 -0.370 0.000 0.899 21 R CB 1.799 31.994 30.300 -0.176 0.000 1.205 21 R HN 0.561 nan 8.270 nan 0.000 0.450 22 V N 3.266 123.081 119.914 -0.164 0.000 2.407 22 V HA 0.360 4.560 4.120 0.134 0.000 0.278 22 V C -0.346 175.783 176.094 0.058 0.000 1.037 22 V CA -0.203 62.089 62.300 -0.013 0.000 0.900 22 V CB 1.554 33.461 31.823 0.140 0.000 0.983 22 V HN 0.774 nan 8.190 nan 0.000 0.459 23 S N 3.439 119.191 115.700 0.087 0.000 2.502 23 S HA 0.760 5.311 4.470 0.134 0.000 0.304 23 S C -0.406 174.406 174.600 0.353 0.000 1.097 23 S CA -0.482 57.848 58.200 0.216 0.000 1.045 23 S CB 1.757 65.027 63.200 0.116 0.000 1.019 23 S HN 0.796 nan 8.310 nan 0.000 0.481 24 S N 1.540 117.507 115.700 0.446 0.000 2.570 24 S HA 0.575 5.126 4.470 0.134 0.000 0.270 24 S C -0.051 174.699 174.600 0.249 0.000 1.149 24 S CA -0.665 57.784 58.200 0.416 0.000 0.837 24 S CB 1.320 64.724 63.200 0.340 0.000 1.124 24 S HN 0.711 nan 8.310 nan 0.000 0.465 25 R N 0.553 121.102 120.500 0.082 0.000 2.197 25 R HA 0.161 4.582 4.340 0.134 0.000 0.188 25 R C 2.146 178.437 176.300 -0.014 0.000 1.015 25 R CA 0.982 57.033 56.100 -0.081 0.000 1.132 25 R CB -0.552 29.513 30.300 -0.392 0.000 1.134 25 R HN 0.684 nan 8.270 nan 0.000 0.560 26 S N 0.221 115.921 115.700 -0.000 0.000 2.453 26 S HA 0.049 4.599 4.470 0.134 0.000 0.231 26 S C 0.396 174.736 174.600 -0.433 0.000 1.005 26 S CA 0.623 58.716 58.200 -0.179 0.000 0.949 26 S CB 0.049 63.176 63.200 -0.122 0.000 0.774 26 S HN 0.129 nan 8.310 nan 0.000 0.510 27 F N 2.065 122.068 119.950 0.089 0.000 2.769 27 F HA 0.428 5.034 4.527 0.133 0.000 0.358 27 F C -2.280 173.560 175.800 0.067 0.000 1.285 27 F CA -1.895 56.151 58.000 0.078 0.000 1.199 27 F CB 2.022 41.083 39.000 0.101 0.000 1.558 27 F HN 0.003 nan 8.300 nan 0.000 0.583 28 P HA 0.048 nan 4.420 nan 0.000 0.257 28 P C -0.329 176.990 177.300 0.031 0.000 1.241 28 P CA 0.414 63.578 63.100 0.106 0.000 0.816 28 P CB 0.207 31.956 31.700 0.082 0.000 1.150 29 N N 0.898 119.575 118.700 -0.038 0.000 3.243 29 N HA 0.152 4.972 4.740 0.134 0.000 0.310 29 N C 0.098 175.550 175.510 -0.096 0.000 1.313 29 N CA -0.159 52.766 53.050 -0.210 0.000 1.204 29 N CB -0.013 38.052 38.487 -0.702 0.000 1.483 29 N HN 0.100 nan 8.380 nan 0.000 0.553 30 R N -0.492 120.003 120.500 -0.010 0.000 2.836 30 R HA 0.566 4.986 4.340 0.134 0.000 0.269 30 R C -0.703 175.605 176.300 0.014 0.000 1.010 30 R CA -0.710 55.396 56.100 0.010 0.000 0.930 30 R CB 2.226 32.548 30.300 0.038 0.000 1.218 30 R HN 0.033 nan 8.270 nan 0.000 0.473 31 T N -0.421 114.135 114.554 0.003 0.000 2.787 31 T HA 0.441 4.871 4.350 0.134 0.000 0.297 31 T C -1.210 173.487 174.700 -0.004 0.000 1.221 31 T CA -0.530 61.577 62.100 0.010 0.000 1.006 31 T CB 1.717 70.592 68.868 0.011 0.000 1.328 31 T HN 0.666 nan 8.240 nan 0.000 0.509 32 T N 0.188 114.747 114.554 0.009 0.000 2.895 32 T HA 0.722 5.152 4.350 0.134 0.000 0.283 32 T C -0.325 174.371 174.700 -0.007 0.000 1.014 32 T CA -0.766 61.333 62.100 -0.002 0.000 1.037 32 T CB 1.428 70.316 68.868 0.033 0.000 1.006 32 T HN 0.600 nan 8.240 nan 0.000 0.468 33 S N 1.703 117.388 115.700 -0.024 0.000 2.557 33 S HA 0.630 5.180 4.470 0.134 0.000 0.291 33 S C -0.757 173.833 174.600 -0.016 0.000 1.116 33 S CA -0.980 57.209 58.200 -0.018 0.000 0.992 33 S CB 0.413 63.596 63.200 -0.028 0.000 1.028 33 S HN 0.693 nan 8.310 nan 0.000 0.484 34 I N 4.500 125.069 120.570 -0.002 0.000 2.353 34 I HA 0.443 4.694 4.170 0.134 0.000 0.293 34 I C 0.107 176.223 176.117 -0.001 0.000 0.992 34 I CA -0.565 60.736 61.300 0.002 0.000 1.268 34 I CB 1.373 39.384 38.000 0.018 0.000 1.387 34 I HN 0.570 nan 8.210 nan 0.000 0.478 35 Q N 3.447 123.242 119.800 -0.007 0.000 2.892 35 Q HA 0.288 4.708 4.340 0.134 0.000 0.307 35 Q C -0.796 175.202 176.000 -0.002 0.000 1.039 35 Q CA -1.033 54.766 55.803 -0.007 0.000 0.792 35 Q CB 0.920 29.648 28.738 -0.017 0.000 1.504 35 Q HN 0.515 nan 8.270 nan 0.000 0.487 36 E N 1.508 121.707 120.200 -0.002 0.000 2.603 36 E HA -0.128 4.303 4.350 0.134 0.000 0.242 36 E C -0.607 175.992 176.600 -0.003 0.000 1.083 36 E CA 0.642 57.044 56.400 0.002 0.000 0.950 36 E CB -0.241 29.460 29.700 0.001 0.000 0.952 36 E HN 0.430 nan 8.360 nan 0.000 0.498 37 E N 2.167 122.371 120.200 0.007 0.000 2.586 37 E HA -0.310 4.120 4.350 0.134 0.000 0.259 37 E C -0.425 176.158 176.600 -0.029 0.000 1.107 37 E CA 1.128 57.529 56.400 0.000 0.000 0.754 37 E CB -1.240 28.459 29.700 -0.001 0.000 1.335 37 E HN 0.717 nan 8.360 nan 0.000 0.411 38 R N -2.490 117.993 120.500 -0.028 0.000 2.690 38 R HA 0.632 5.053 4.340 0.134 0.000 0.269 38 R C -1.304 174.970 176.300 -0.043 0.000 1.037 38 R CA -0.971 55.098 56.100 -0.051 0.000 0.877 38 R CB 1.391 31.655 30.300 -0.059 0.000 1.255 38 R HN -0.067 nan 8.270 nan 0.000 0.467 39 V N 0.874 120.752 119.914 -0.061 0.000 2.487 39 V HA 0.743 4.943 4.120 0.134 0.000 0.298 39 V C -0.317 175.718 176.094 -0.098 0.000 1.028 39 V CA -0.621 61.646 62.300 -0.055 0.000 0.860 39 V CB 1.445 33.251 31.823 -0.030 0.000 0.991 39 V HN 0.951 nan 8.190 nan 0.000 0.427 40 A N 4.300 127.058 122.820 -0.103 0.000 2.324 40 A HA 0.835 5.235 4.320 0.134 0.000 0.330 40 A C -0.594 176.867 177.584 -0.204 0.000 1.165 40 A CA -0.579 51.358 52.037 -0.166 0.000 0.813 40 A CB 1.523 20.443 19.000 -0.133 0.000 1.197 40 A HN 0.668 nan 8.150 nan 0.000 0.484 41 V N 3.482 123.167 119.914 -0.381 0.000 2.385 41 V HA 0.467 4.668 4.120 0.134 0.000 0.269 41 V C 0.202 176.102 176.094 -0.324 0.000 1.043 41 V CA -0.009 62.072 62.300 -0.366 0.000 0.906 41 V CB 0.504 31.952 31.823 -0.625 0.000 0.995 41 V HN 0.950 nan 8.190 nan 0.000 0.467 42 V N 3.964 123.777 119.914 -0.167 0.000 3.102 42 V HA 0.782 4.982 4.120 0.134 0.000 0.312 42 V C -2.968 173.092 176.094 -0.055 0.000 1.135 42 V CA -3.011 59.218 62.300 -0.119 0.000 1.022 42 V CB 2.298 34.068 31.823 -0.088 0.000 1.056 42 V HN 0.576 nan 8.190 nan 0.000 0.436 43 P HA 0.338 nan 4.420 nan 0.000 0.275 43 P C -0.093 177.232 177.300 0.041 0.000 1.228 43 P CA -0.106 63.011 63.100 0.027 0.000 0.786 43 P CB 0.903 32.646 31.700 0.072 0.000 0.927 44 V N 0.145 120.085 119.914 0.043 0.000 3.185 44 V HA 0.197 4.397 4.120 0.134 0.000 0.305 44 V C 0.527 176.705 176.094 0.139 0.000 1.090 44 V CA -0.680 61.658 62.300 0.063 0.000 1.107 44 V CB 0.027 31.871 31.823 0.034 0.000 1.061 44 V HN 0.578 nan 8.190 nan 0.000 0.480 45 E N 1.448 121.716 120.200 0.112 0.000 2.481 45 E HA 0.317 4.747 4.350 0.134 0.000 0.263 45 E C 1.224 177.924 176.600 0.167 0.000 0.992 45 E CA 1.006 57.473 56.400 0.112 0.000 0.938 45 E CB -0.026 29.717 29.700 0.073 0.000 0.933 45 E HN 1.595 nan 8.360 nan 0.000 0.453 46 G N 4.064 112.922 108.800 0.096 0.000 2.258 46 G HA2 -0.278 3.762 3.960 0.134 0.000 0.233 46 G HA3 -0.278 3.762 3.960 0.134 0.000 0.233 46 G C 0.439 175.243 174.900 -0.160 0.000 1.006 46 G CA 0.403 45.491 45.100 -0.021 0.000 0.620 46 G HN 0.723 nan 8.290 nan 0.000 0.511 47 H N 0.737 119.845 119.070 0.063 0.000 2.486 47 H HA 0.461 5.099 4.556 0.137 0.000 0.284 47 H C 1.760 177.139 175.328 0.085 0.000 1.103 47 H CA 0.447 56.544 56.048 0.083 0.000 1.089 47 H CB 0.488 30.306 29.762 0.093 0.000 1.603 47 H HN 0.392 nan 8.280 nan 0.000 0.557 48 E N 0.908 121.197 120.200 0.149 0.000 2.114 48 E HA -0.207 4.223 4.350 0.134 0.000 0.199 48 E C 1.799 178.485 176.600 0.143 0.000 1.008 48 E CA 0.874 57.342 56.400 0.114 0.000 0.810 48 E CB 0.038 29.806 29.700 0.113 0.000 0.739 48 E HN 0.260 nan 8.360 nan 0.000 0.456 49 R N 0.908 121.537 120.500 0.215 0.000 2.133 49 R HA -0.173 4.247 4.340 0.134 0.000 0.247 49 R C 1.554 178.029 176.300 0.291 0.000 1.151 49 R CA 1.458 57.758 56.100 0.334 0.000 0.971 49 R CB -0.833 29.597 30.300 0.217 0.000 0.866 49 R HN 0.337 nan 8.270 nan 0.000 0.447 50 D N 0.352 120.885 120.400 0.222 0.000 2.170 50 D HA -0.162 4.558 4.640 0.134 0.000 0.193 50 D C 1.935 178.271 176.300 0.061 0.000 1.004 50 D CA 1.778 55.917 54.000 0.232 0.000 0.860 50 D CB -0.467 40.517 40.800 0.306 0.000 0.931 50 D HN 0.279 nan 8.370 nan 0.000 0.448 51 V N -1.514 118.326 119.914 -0.123 0.000 2.688 51 V HA -0.224 3.977 4.120 0.134 0.000 0.256 51 V C 1.946 177.832 176.094 -0.346 0.000 1.084 51 V CA 1.411 63.523 62.300 -0.313 0.000 1.103 51 V CB -1.193 30.337 31.823 -0.488 0.000 0.688 51 V HN 0.058 nan 8.190 nan 0.000 0.480 52 F N 0.203 120.164 119.950 0.017 0.000 2.743 52 F HA 0.308 4.918 4.527 0.138 0.000 0.297 52 F C 2.567 178.382 175.800 0.025 0.000 1.131 52 F CA 0.515 58.522 58.000 0.011 0.000 1.426 52 F CB -0.103 38.909 39.000 0.020 0.000 1.116 52 F HN 0.022 nan 8.300 nan 0.000 0.583 53 R N -0.474 120.147 120.500 0.203 0.000 2.112 53 R HA 0.058 4.478 4.340 0.134 0.000 0.216 53 R C 0.373 176.750 176.300 0.128 0.000 1.080 53 R CA 0.608 56.825 56.100 0.196 0.000 0.996 53 R CB 0.051 30.523 30.300 0.286 0.000 0.902 53 R HN -0.014 nan 8.270 nan 0.000 0.449 54 N N 0.114 118.823 118.700 0.014 0.000 2.430 54 N HA 0.131 4.951 4.740 0.134 0.000 0.290 54 N C -2.434 172.934 175.510 -0.237 0.000 1.063 54 N CA -1.817 51.160 53.050 -0.122 0.000 0.883 54 N CB 2.268 40.581 38.487 -0.289 0.000 1.465 54 N HN -0.165 nan 8.380 nan 0.000 0.493 55 P HA 0.082 nan 4.420 nan 0.000 0.253 55 P C -0.119 176.936 177.300 -0.409 0.000 1.260 55 P CA 0.539 63.390 63.100 -0.414 0.000 0.800 55 P CB -0.150 31.246 31.700 -0.506 0.000 1.162 56 Y N -0.231 120.036 120.300 -0.055 0.000 2.557 56 Y HA 0.296 4.927 4.550 0.133 0.000 0.247 56 Y C 2.106 178.044 175.900 0.063 0.000 1.164 56 Y CA -0.568 57.527 58.100 -0.009 0.000 1.218 56 Y CB 0.010 38.456 38.460 -0.023 0.000 1.210 56 Y HN -0.120 nan 8.280 nan 0.000 0.529 57 I N -2.471 118.138 120.570 0.065 0.000 3.783 57 I HA 0.488 4.738 4.170 0.134 0.000 0.310 57 I C 0.716 176.858 176.117 0.043 0.000 1.274 57 I CA -0.127 61.197 61.300 0.040 0.000 1.294 57 I CB 0.352 38.164 38.000 -0.313 0.000 1.051 57 I HN -0.032 nan 8.210 nan 0.000 0.435 58 A N 1.469 124.313 122.820 0.039 0.000 2.330 58 A HA 0.794 5.194 4.320 0.134 0.000 0.313 58 A C -1.087 176.473 177.584 -0.039 0.000 1.124 58 A CA -0.378 51.570 52.037 -0.147 0.000 0.774 58 A CB 0.630 19.543 19.000 -0.144 0.000 1.198 58 A HN 0.499 nan 8.150 nan 0.000 0.465 59 Y N -0.404 119.854 120.300 -0.070 0.000 2.765 59 Y HA 0.445 5.060 4.550 0.109 0.000 0.350 59 Y C -1.113 174.713 175.900 -0.125 0.000 1.196 59 Y CA -1.690 56.356 58.100 -0.091 0.000 1.119 59 Y CB 0.397 38.806 38.460 -0.085 0.000 1.368 59 Y HN 0.434 nan 8.280 nan 0.000 0.463 60 N N 1.106 119.806 118.700 0.001 0.000 2.442 60 N HA 0.230 5.051 4.740 0.134 0.000 0.265 60 N C 0.561 176.050 175.510 -0.035 0.000 1.138 60 N CA 0.226 53.228 53.050 -0.079 0.000 0.956 60 N CB 1.422 39.864 38.487 -0.076 0.000 1.067 60 N HN 0.956 nan 8.380 nan 0.000 0.474 61 C N 1.317 120.517 119.300 -0.167 0.000 2.634 61 C HA 0.467 5.007 4.460 0.134 0.000 0.268 61 C C 0.776 175.572 174.990 -0.324 0.000 1.322 61 C CA -0.426 58.381 59.018 -0.352 0.000 1.737 61 C CB -0.835 26.468 27.740 -0.728 0.000 1.976 61 C HN 0.568 nan 8.230 nan 0.000 0.547 62 I N 1.164 121.613 120.570 -0.202 0.000 2.607 62 I HA 0.509 4.759 4.170 0.134 0.000 0.290 62 I C -0.934 175.094 176.117 -0.149 0.000 1.129 62 I CA -0.433 60.765 61.300 -0.169 0.000 1.042 62 I CB 1.602 39.533 38.000 -0.115 0.000 1.242 62 I HN 0.027 nan 8.210 nan 0.000 0.421 63 R N 5.972 126.368 120.500 -0.174 0.000 2.575 63 R HA 0.587 5.008 4.340 0.134 0.000 0.293 63 R C -1.311 174.865 176.300 -0.207 0.000 0.983 63 R CA -0.867 55.140 56.100 -0.154 0.000 0.887 63 R CB 2.670 32.889 30.300 -0.135 0.000 1.184 63 R HN 0.433 nan 8.270 nan 0.000 0.445 64 I N 4.345 124.810 120.570 -0.175 0.000 2.339 64 I HA 0.279 4.529 4.170 0.134 0.000 0.290 64 I C 0.281 176.325 176.117 -0.122 0.000 0.994 64 I CA -0.835 60.331 61.300 -0.223 0.000 1.191 64 I CB 1.594 39.505 38.000 -0.148 0.000 1.343 64 I HN 0.244 nan 8.210 nan 0.000 0.458 65 V N 3.585 123.425 119.914 -0.123 0.000 2.380 65 V HA 0.894 5.094 4.120 0.134 0.000 0.286 65 V C 0.548 176.638 176.094 -0.007 0.000 1.015 65 V CA 0.050 62.318 62.300 -0.053 0.000 0.834 65 V CB 0.535 32.322 31.823 -0.059 0.000 1.009 65 V HN 1.062 nan 8.190 nan 0.000 0.428 66 G N 5.249 114.071 108.800 0.037 0.000 2.591 66 G HA2 -0.354 3.686 3.960 0.134 0.000 0.298 66 G HA3 -0.354 3.686 3.960 0.134 0.000 0.298 66 G C 0.541 175.541 174.900 0.166 0.000 1.195 66 G CA 0.871 46.018 45.100 0.078 0.000 0.989 66 G HN 1.353 nan 8.290 nan 0.000 0.551 67 D N 0.726 121.229 120.400 0.171 0.000 2.340 67 D HA 0.169 4.889 4.640 0.134 0.000 0.220 67 D C 0.844 177.394 176.300 0.417 0.000 1.039 67 D CA 1.177 55.355 54.000 0.297 0.000 0.866 67 D CB -0.237 40.662 40.800 0.165 0.000 0.913 67 D HN 0.419 nan 8.370 nan 0.000 0.523 68 T N 0.690 115.332 114.554 0.146 0.000 2.824 68 T HA 0.624 5.054 4.350 0.134 0.000 0.280 68 T C -0.328 174.121 174.700 -0.418 0.000 0.995 68 T CA -0.629 61.449 62.100 -0.037 0.000 1.009 68 T CB 1.836 70.677 68.868 -0.045 0.000 0.955 68 T HN 0.226 nan 8.240 nan 0.000 0.452 69 A N 2.919 125.337 122.820 -0.670 0.000 2.304 69 A HA 0.760 5.161 4.320 0.134 0.000 0.323 69 A C -0.541 176.769 177.584 -0.458 0.000 1.195 69 A CA -0.603 50.880 52.037 -0.923 0.000 0.826 69 A CB 0.738 18.728 19.000 -1.683 0.000 1.184 69 A HN 0.677 nan 8.150 nan 0.000 0.496 70 V N 2.512 122.217 119.914 -0.349 0.000 2.604 70 V HA 0.687 4.887 4.120 0.134 0.000 0.305 70 V C -0.490 175.478 176.094 -0.210 0.000 1.043 70 V CA -0.567 61.598 62.300 -0.226 0.000 0.888 70 V CB 1.556 33.271 31.823 -0.180 0.000 0.995 70 V HN 0.862 nan 8.190 nan 0.000 0.429 71 V N 4.085 123.900 119.914 -0.165 0.000 2.760 71 V HA 0.968 5.169 4.120 0.134 0.000 0.309 71 V C -0.559 175.444 176.094 -0.152 0.000 1.077 71 V CA 0.416 62.623 62.300 -0.155 0.000 0.910 71 V CB 2.338 34.122 31.823 -0.066 0.000 1.008 71 V HN 1.238 nan 8.190 nan 0.000 0.424 72 S N 4.094 119.631 115.700 -0.271 0.000 2.587 72 S HA 0.385 4.935 4.470 0.134 0.000 0.269 72 S C -0.209 174.146 174.600 -0.407 0.000 1.154 72 S CA -0.168 57.864 58.200 -0.280 0.000 0.824 72 S CB 1.668 64.535 63.200 -0.555 0.000 1.118 72 S HN 1.105 nan 8.310 nan 0.000 0.462 73 N N 0.912 119.505 118.700 -0.178 0.000 2.362 73 N HA 0.325 5.145 4.740 0.134 0.000 0.204 73 N C 0.481 175.433 175.510 -0.931 0.000 1.166 73 N CA 0.436 53.369 53.050 -0.195 0.000 0.831 73 N CB 0.337 38.870 38.487 0.078 0.000 1.008 73 N HN 1.023 nan 8.380 nan 0.000 0.472 74 G N -0.643 107.554 108.800 -1.005 0.000 2.554 74 G HA2 0.231 4.271 3.960 0.134 0.000 0.306 74 G HA3 0.231 4.271 3.960 0.134 0.000 0.306 74 G C 0.188 174.817 174.900 -0.451 0.000 1.320 74 G CA -0.051 44.509 45.100 -0.900 0.000 0.800 74 G HN 0.083 nan 8.290 nan 0.000 0.481 75 S N -0.188 115.475 115.700 -0.061 0.000 2.465 75 S HA -0.208 4.342 4.470 0.134 0.000 0.241 75 S C 1.800 176.380 174.600 -0.034 0.000 1.000 75 S CA 2.055 60.262 58.200 0.011 0.000 0.964 75 S CB -0.722 62.523 63.200 0.074 0.000 0.763 75 S HN 0.887 nan 8.310 nan 0.000 0.512 76 H N 0.286 119.308 119.070 -0.080 0.000 2.545 76 H HA 0.073 4.710 4.556 0.135 0.000 0.282 76 H C 1.519 176.800 175.328 -0.078 0.000 1.020 76 H CA 1.198 57.201 56.048 -0.076 0.000 1.243 76 H CB -1.517 28.192 29.762 -0.088 0.000 1.377 76 H HN 0.373 nan 8.280 nan 0.000 0.581 77 T N 1.471 115.784 114.554 -0.402 0.000 2.720 77 T HA -0.139 4.291 4.350 0.134 0.000 0.268 77 T C 1.451 176.062 174.700 -0.149 0.000 1.037 77 T CA 1.661 63.589 62.100 -0.286 0.000 1.144 77 T CB -0.101 68.605 68.868 -0.271 0.000 0.864 77 T HN 0.447 nan 8.240 nan 0.000 0.444 78 D N 0.725 121.060 120.400 -0.107 0.000 2.149 78 D HA -0.038 4.683 4.640 0.134 0.000 0.201 78 D C 2.313 178.584 176.300 -0.048 0.000 0.972 78 D CA 1.097 55.057 54.000 -0.067 0.000 0.835 78 D CB -0.420 40.352 40.800 -0.046 0.000 0.966 78 D HN 0.341 nan 8.370 nan 0.000 0.476 79 T N 1.429 115.965 114.554 -0.030 0.000 2.746 79 T HA -0.087 4.343 4.350 0.134 0.000 0.267 79 T C 2.266 176.950 174.700 -0.026 0.000 1.039 79 T CA 0.679 62.770 62.100 -0.015 0.000 1.142 79 T CB -0.095 68.782 68.868 0.015 0.000 0.866 79 T HN 0.161 nan 8.240 nan 0.000 0.444 80 I N 1.260 121.810 120.570 -0.033 0.000 2.193 80 I HA -0.102 4.149 4.170 0.134 0.000 0.240 80 I C 3.007 179.089 176.117 -0.059 0.000 1.084 80 I CA 1.026 62.300 61.300 -0.044 0.000 1.365 80 I CB -0.569 37.404 38.000 -0.044 0.000 1.064 80 I HN 0.177 nan 8.210 nan 0.000 0.410 81 A N 0.677 123.453 122.820 -0.073 0.000 1.908 81 A HA -0.262 4.138 4.320 0.134 0.000 0.218 81 A C 1.921 179.470 177.584 -0.059 0.000 1.181 81 A CA 2.231 54.221 52.037 -0.078 0.000 0.627 81 A CB -0.666 18.279 19.000 -0.092 0.000 0.818 81 A HN 0.357 nan 8.150 nan 0.000 0.445 82 D N -0.201 120.170 120.400 -0.049 0.000 2.117 82 D HA -0.115 4.605 4.640 0.134 0.000 0.197 82 D C 1.916 178.195 176.300 -0.036 0.000 0.987 82 D CA 1.118 55.095 54.000 -0.038 0.000 0.829 82 D CB -0.136 40.645 40.800 -0.032 0.000 0.961 82 D HN 0.231 nan 8.370 nan 0.000 0.460 83 K N 0.456 120.832 120.400 -0.039 0.000 2.097 83 K HA -0.023 4.378 4.320 0.134 0.000 0.205 83 K C 2.232 178.807 176.600 -0.042 0.000 1.050 83 K CA 0.265 56.528 56.287 -0.040 0.000 0.938 83 K CB -0.602 31.871 32.500 -0.045 0.000 0.718 83 K HN 0.121 nan 8.250 nan 0.000 0.442 84 V N 1.577 121.463 119.914 -0.047 0.000 2.307 84 V HA -0.212 3.988 4.120 0.134 0.000 0.245 84 V C 2.482 178.556 176.094 -0.034 0.000 1.045 84 V CA 1.896 64.169 62.300 -0.044 0.000 1.024 84 V CB -0.855 30.937 31.823 -0.052 0.000 0.651 84 V HN 0.255 nan 8.190 nan 0.000 0.449 85 A N -0.112 122.687 122.820 -0.034 0.000 1.940 85 A HA -0.133 4.268 4.320 0.134 0.000 0.219 85 A C 2.050 179.622 177.584 -0.020 0.000 1.176 85 A CA 1.684 53.706 52.037 -0.025 0.000 0.631 85 A CB -0.528 18.456 19.000 -0.027 0.000 0.814 85 A HN 0.542 nan 8.150 nan 0.000 0.446 86 L N -0.876 120.333 121.223 -0.023 0.000 2.612 86 L HA 0.267 4.687 4.340 0.134 0.000 0.230 86 L C 0.985 177.843 176.870 -0.021 0.000 1.140 86 L CA 0.321 55.148 54.840 -0.020 0.000 0.896 86 L CB -0.705 41.341 42.059 -0.021 0.000 1.065 86 L HN 0.569 nan 8.230 nan 0.000 0.447 87 G N 1.583 110.369 108.800 -0.023 0.000 2.929 87 G HA2 -0.191 3.850 3.960 0.134 0.000 0.335 87 G HA3 -0.191 3.850 3.960 0.134 0.000 0.335 87 G C -0.856 174.025 174.900 -0.032 0.000 1.054 87 G CA -0.235 44.851 45.100 -0.024 0.000 1.067 87 G HN 0.172 nan 8.290 nan 0.000 0.472 88 M N 1.927 121.503 119.600 -0.040 0.000 2.323 88 M HA 0.338 4.898 4.480 0.134 0.000 0.278 88 M C -0.038 176.221 176.300 -0.068 0.000 1.069 88 M CA -0.783 54.485 55.300 -0.054 0.000 0.950 88 M CB 1.114 33.679 32.600 -0.058 0.000 1.879 88 M HN 0.873 nan 8.290 nan 0.000 0.491 89 N N 3.888 122.537 118.700 -0.084 0.000 2.374 89 N HA 0.131 4.952 4.740 0.134 0.000 0.241 89 N C 0.556 175.966 175.510 -0.167 0.000 1.262 89 N CA -0.412 52.572 53.050 -0.109 0.000 0.880 89 N CB 0.621 39.033 38.487 -0.125 0.000 1.105 89 N HN 0.761 nan 8.380 nan 0.000 0.438 90 L N -0.421 120.697 121.223 -0.175 0.000 1.990 90 L HA -0.223 4.197 4.340 0.134 0.000 0.213 90 L C 2.821 179.446 176.870 -0.408 0.000 1.072 90 L CA 1.593 56.312 54.840 -0.202 0.000 0.755 90 L CB -0.608 41.432 42.059 -0.032 0.000 0.889 90 L HN 0.711 nan 8.230 nan 0.000 0.432 91 R N 0.347 120.309 120.500 -0.897 0.000 2.094 91 R HA -0.215 4.205 4.340 0.134 0.000 0.239 91 R C 1.985 178.053 176.300 -0.386 0.000 1.137 91 R CA 2.345 57.895 56.100 -0.918 0.000 0.943 91 R CB -0.282 29.329 30.300 -1.150 0.000 0.850 91 R HN 0.374 nan 8.270 nan 0.000 0.433 92 D N -0.028 120.197 120.400 -0.293 0.000 2.117 92 D HA -0.119 4.601 4.640 0.134 0.000 0.197 92 D C 1.759 177.981 176.300 -0.130 0.000 0.987 92 D CA 1.459 55.357 54.000 -0.170 0.000 0.829 92 D CB -0.344 40.376 40.800 -0.133 0.000 0.961 92 D HN 0.394 nan 8.370 nan 0.000 0.460 93 A N 0.749 123.490 122.820 -0.132 0.000 1.908 93 A HA -0.171 4.230 4.320 0.134 0.000 0.218 93 A C 2.385 179.923 177.584 -0.076 0.000 1.181 93 A CA 1.079 53.060 52.037 -0.092 0.000 0.627 93 A CB -0.698 18.250 19.000 -0.088 0.000 0.818 93 A HN 0.210 nan 8.150 nan 0.000 0.445 94 I N -0.784 119.733 120.570 -0.089 0.000 2.233 94 I HA -0.126 4.124 4.170 0.134 0.000 0.243 94 I C 2.749 178.835 176.117 -0.051 0.000 1.093 94 I CA 0.963 62.233 61.300 -0.050 0.000 1.380 94 I CB -0.696 37.285 38.000 -0.032 0.000 1.067 94 I HN 0.396 nan 8.210 nan 0.000 0.413 95 G N 1.283 110.037 108.800 -0.076 0.000 2.459 95 G HA2 -0.289 3.752 3.960 0.134 0.000 0.217 95 G HA3 -0.289 3.752 3.960 0.134 0.000 0.217 95 G C 1.649 176.515 174.900 -0.057 0.000 1.183 95 G CA 0.825 45.886 45.100 -0.065 0.000 0.776 95 G HN 0.257 nan 8.290 nan 0.000 0.552 96 L N 1.188 122.375 121.223 -0.061 0.000 2.046 96 L HA -0.009 4.411 4.340 0.134 0.000 0.208 96 L C 2.908 179.750 176.870 -0.046 0.000 1.077 96 L CA 2.488 57.297 54.840 -0.051 0.000 0.747 96 L CB -0.678 41.351 42.059 -0.051 0.000 0.896 96 L HN 0.190 nan 8.230 nan 0.000 0.432 97 S N -0.360 115.315 115.700 -0.041 0.000 2.356 97 S HA -0.123 4.427 4.470 0.134 0.000 0.223 97 S C 1.940 176.508 174.600 -0.054 0.000 1.032 97 S CA 1.660 59.842 58.200 -0.029 0.000 1.005 97 S CB -0.492 62.709 63.200 0.001 0.000 0.867 97 S HN 0.462 nan 8.310 nan 0.000 0.449 98 L N 0.822 122.005 121.223 -0.067 0.000 2.056 98 L HA -0.072 4.348 4.340 0.134 0.000 0.207 98 L C 2.438 179.251 176.870 -0.096 0.000 1.078 98 L CA 0.710 55.483 54.840 -0.112 0.000 0.749 98 L CB -0.584 41.418 42.059 -0.095 0.000 0.901 98 L HN 0.277 nan 8.230 nan 0.000 0.433 99 L N 0.321 121.503 121.223 -0.068 0.000 2.042 99 L HA -0.169 4.251 4.340 0.134 0.000 0.210 99 L C 2.540 179.370 176.870 -0.067 0.000 1.076 99 L CA 2.135 56.940 54.840 -0.058 0.000 0.749 99 L CB -0.656 41.375 42.059 -0.046 0.000 0.893 99 L HN 0.138 nan 8.230 nan 0.000 0.432 100 A N -0.919 121.862 122.820 -0.065 0.000 1.855 100 A HA -0.096 4.305 4.320 0.134 0.000 0.213 100 A C 2.166 179.700 177.584 -0.083 0.000 1.195 100 A CA 1.704 53.702 52.037 -0.064 0.000 0.610 100 A CB -0.454 18.517 19.000 -0.048 0.000 0.837 100 A HN 0.446 nan 8.150 nan 0.000 0.444 101 M N -1.145 118.399 119.600 -0.093 0.000 2.086 101 M HA -0.023 4.537 4.480 0.134 0.000 0.261 101 M C 0.628 176.826 176.300 -0.171 0.000 1.067 101 M CA 1.304 56.535 55.300 -0.115 0.000 1.116 101 M CB -1.436 31.084 32.600 -0.134 0.000 1.348 101 M HN 0.518 nan 8.290 nan 0.000 0.407 102 D N -1.052 119.236 120.400 -0.187 0.000 9.948 102 D HA -0.188 4.533 4.640 0.134 0.000 0.354 102 D C -0.587 175.562 176.300 -0.252 0.000 2.964 102 D CA 0.750 54.616 54.000 -0.222 0.000 2.324 102 D CB -0.464 40.149 40.800 -0.312 0.000 1.175 102 D HN 0.331 nan 8.370 nan 0.000 1.063 103 Y N -0.004 120.210 120.300 -0.144 0.000 2.426 103 Y HA 0.442 5.071 4.550 0.131 0.000 0.344 103 Y C 0.991 176.771 175.900 -0.199 0.000 1.256 103 Y CA -0.487 57.507 58.100 -0.177 0.000 1.451 103 Y CB 0.176 38.560 38.460 -0.127 0.000 1.342 103 Y HN 0.152 nan 8.280 nan 0.000 0.600 104 E N 1.988 122.111 120.200 -0.129 0.000 2.373 104 E HA 0.072 4.503 4.350 0.134 0.000 0.267 104 E C -0.442 176.114 176.600 -0.072 0.000 1.032 104 E CA -0.639 55.504 56.400 -0.429 0.000 0.889 104 E CB 0.542 29.623 29.700 -1.031 0.000 0.984 104 E HN 0.429 nan 8.360 nan 0.000 0.425 105 K N 3.637 124.061 120.400 0.040 0.000 3.006 105 K HA 0.072 4.472 4.320 0.134 0.000 0.262 105 K C -0.558 176.197 176.600 0.260 0.000 1.289 105 K CA -0.025 56.378 56.287 0.194 0.000 1.245 105 K CB -0.796 31.799 32.500 0.157 0.000 1.614 105 K HN 0.490 nan 8.250 nan 0.000 0.322 106 D N -1.677 118.848 120.400 0.208 0.000 2.588 106 D HA 0.116 4.836 4.640 0.134 0.000 0.268 106 D C 0.666 177.058 176.300 0.153 0.000 1.176 106 D CA -0.692 53.439 54.000 0.218 0.000 1.080 106 D CB 0.515 41.451 40.800 0.226 0.000 1.186 106 D HN -0.053 nan 8.370 nan 0.000 0.619 107 E N -0.927 119.355 120.200 0.135 0.000 2.472 107 E HA 0.003 4.434 4.350 0.134 0.000 0.200 107 E C 1.043 177.680 176.600 0.061 0.000 1.046 107 E CA 0.502 56.956 56.400 0.090 0.000 0.871 107 E CB -0.016 29.732 29.700 0.079 0.000 0.806 107 E HN 0.396 nan 8.360 nan 0.000 0.533 108 L N 0.066 121.336 121.223 0.078 0.000 2.858 108 L HA 0.145 4.565 4.340 0.134 0.000 0.251 108 L C -0.129 176.767 176.870 0.044 0.000 1.149 108 L CA -0.281 54.590 54.840 0.052 0.000 0.955 108 L CB 0.182 42.286 42.059 0.075 0.000 1.289 108 L HN -0.045 nan 8.230 nan 0.000 0.542 109 N N 0.583 119.313 118.700 0.050 0.000 2.727 109 N HA -0.148 4.673 4.740 0.134 0.000 0.249 109 N C 0.084 175.598 175.510 0.006 0.000 1.048 109 N CA 1.020 54.068 53.050 -0.003 0.000 0.714 109 N CB -1.767 36.504 38.487 -0.361 0.000 0.959 109 N HN 0.207 nan 8.380 nan 0.000 0.544 110 T N 1.719 116.314 114.554 0.068 0.000 2.800 110 T HA 0.082 4.512 4.350 0.134 0.000 0.283 110 T C -1.950 172.707 174.700 -0.072 0.000 0.999 110 T CA -0.143 61.974 62.100 0.028 0.000 1.176 110 T CB 0.562 69.434 68.868 0.006 0.000 0.973 110 T HN 0.124 nan 8.240 nan 0.000 0.519 111 P HA 0.226 nan 4.420 nan 0.000 0.272 111 P C -0.067 177.132 177.300 -0.168 0.000 1.230 111 P CA -0.355 62.679 63.100 -0.109 0.000 0.788 111 P CB 0.600 32.224 31.700 -0.125 0.000 0.949 112 R N 2.005 122.390 120.500 -0.191 0.000 2.338 112 R HA 0.556 4.976 4.340 0.134 0.000 0.317 112 R C -0.016 176.186 176.300 -0.164 0.000 0.968 112 R CA -0.642 55.275 56.100 -0.305 0.000 0.849 112 R CB 0.561 30.453 30.300 -0.680 0.000 1.128 112 R HN 0.525 nan 8.270 nan 0.000 0.448 113 I N -0.826 119.745 120.570 0.002 0.000 2.797 113 I HA 0.956 5.206 4.170 0.134 0.000 0.307 113 I C -0.612 175.601 176.117 0.160 0.000 1.033 113 I CA -0.992 60.335 61.300 0.045 0.000 1.071 113 I CB 2.390 40.399 38.000 0.015 0.000 1.255 113 I HN 0.630 nan 8.210 nan 0.000 0.445 114 A N 2.740 125.615 122.820 0.091 0.000 2.566 114 A HA 0.962 5.362 4.320 0.134 0.000 0.290 114 A C -1.541 176.064 177.584 0.036 0.000 1.071 114 A CA -0.183 51.895 52.037 0.068 0.000 0.658 114 A CB 1.347 20.410 19.000 0.104 0.000 1.285 114 A HN 1.743 nan 8.150 nan 0.000 0.427 115 A N -0.726 122.096 122.820 0.005 0.000 2.604 115 A HA 1.026 5.426 4.320 0.134 0.000 0.295 115 A C -0.638 176.923 177.584 -0.039 0.000 1.067 115 A CA 0.124 52.160 52.037 -0.001 0.000 0.683 115 A CB 0.980 19.970 19.000 -0.017 0.000 1.281 115 A HN 2.675 nan 8.150 nan 0.000 0.407 116 A N 0.688 123.496 122.820 -0.019 0.000 2.486 116 A HA 0.853 5.254 4.320 0.134 0.000 0.300 116 A C -1.168 176.400 177.584 -0.026 0.000 1.048 116 A CA -0.253 51.751 52.037 -0.056 0.000 0.696 116 A CB 1.118 20.097 19.000 -0.035 0.000 1.278 116 A HN 1.991 nan 8.150 nan 0.000 0.405 117 I N 1.934 122.463 120.570 -0.069 0.000 2.722 117 I HA 0.573 4.823 4.170 0.134 0.000 0.295 117 I C -1.317 174.855 176.117 0.091 0.000 1.161 117 I CA -0.579 60.723 61.300 0.003 0.000 1.032 117 I CB 2.232 40.214 38.000 -0.029 0.000 1.244 117 I HN 1.022 nan 8.210 nan 0.000 0.421 118 N N 3.875 122.653 118.700 0.130 0.000 3.343 118 N HA 0.473 5.293 4.740 0.134 0.000 0.330 118 N C 0.675 176.263 175.510 0.129 0.000 1.560 118 N CA -0.112 53.047 53.050 0.181 0.000 0.752 118 N CB 0.363 38.919 38.487 0.116 0.000 1.863 118 N HN 0.477 nan 8.380 nan 0.000 0.636 119 G N -0.937 107.919 108.800 0.092 0.000 2.442 119 G HA2 -0.214 3.827 3.960 0.134 0.000 0.219 119 G HA3 -0.214 3.827 3.960 0.134 0.000 0.219 119 G C 0.953 175.863 174.900 0.017 0.000 1.141 119 G CA 1.704 46.822 45.100 0.031 0.000 0.763 119 G HN 0.736 nan 8.290 nan 0.000 0.554 120 S N -0.695 115.023 115.700 0.030 0.000 2.514 120 S HA 0.272 4.823 4.470 0.134 0.000 0.223 120 S C 0.556 175.167 174.600 0.019 0.000 1.046 120 S CA 0.238 58.450 58.200 0.020 0.000 0.914 120 S CB 0.378 63.594 63.200 0.026 0.000 0.807 120 S HN 0.677 nan 8.310 nan 0.000 0.497 121 E N 0.134 120.358 120.200 0.041 0.000 2.446 121 E HA 0.825 5.255 4.350 0.134 0.000 0.276 121 E C -1.395 175.226 176.600 0.034 0.000 0.969 121 E CA -1.586 54.832 56.400 0.029 0.000 0.800 121 E CB 1.749 31.519 29.700 0.116 0.000 1.341 121 E HN 0.237 nan 8.360 nan 0.000 0.460 122 A N 0.781 123.563 122.820 -0.063 0.000 2.547 122 A HA 0.717 5.117 4.320 0.134 0.000 0.297 122 A C -1.906 175.548 177.584 -0.218 0.000 1.056 122 A CA -0.645 51.363 52.037 -0.048 0.000 0.688 122 A CB 0.937 19.869 19.000 -0.113 0.000 1.282 122 A HN 0.435 nan 8.150 nan 0.000 0.400 123 F N 0.542 120.458 119.950 -0.056 0.000 2.588 123 F HA 0.767 5.371 4.527 0.129 0.000 0.314 123 F C -0.150 175.619 175.800 -0.051 0.000 1.069 123 F CA -0.640 57.332 58.000 -0.047 0.000 0.931 123 F CB 2.299 41.276 39.000 -0.039 0.000 1.260 123 F HN 0.603 nan 8.300 nan 0.000 0.465 124 I N 0.913 121.559 120.570 0.126 0.000 2.730 124 I HA 0.880 5.130 4.170 0.134 0.000 0.298 124 I C -0.863 175.296 176.117 0.071 0.000 1.089 124 I CA -0.226 61.110 61.300 0.060 0.000 1.041 124 I CB 2.014 40.015 38.000 0.002 0.000 1.235 124 I HN 0.660 nan 8.210 nan 0.000 0.423 125 G N 6.585 115.411 108.800 0.044 0.000 2.684 125 G HA2 0.684 4.725 3.960 0.134 0.000 0.290 125 G HA3 0.684 4.725 3.960 0.134 0.000 0.290 125 G C -2.186 172.713 174.900 -0.001 0.000 1.425 125 G CA -0.551 44.565 45.100 0.026 0.000 0.822 125 G HN 0.742 nan 8.290 nan 0.000 0.482 126 I N -0.377 120.181 120.570 -0.020 0.000 2.841 126 I HA 0.715 4.965 4.170 0.134 0.000 0.298 126 I C -1.694 174.394 176.117 -0.049 0.000 1.304 126 I CA -1.129 60.144 61.300 -0.044 0.000 1.019 126 I CB 2.292 40.261 38.000 -0.051 0.000 1.282 126 I HN 0.590 nan 8.210 nan 0.000 0.432 127 V N 6.264 126.139 119.914 -0.065 0.000 2.638 127 V HA 0.815 5.015 4.120 0.134 0.000 0.306 127 V C -0.474 175.617 176.094 -0.004 0.000 1.052 127 V CA 0.441 62.719 62.300 -0.037 0.000 0.885 127 V CB 2.054 33.841 31.823 -0.059 0.000 0.999 127 V HN 0.969 nan 8.190 nan 0.000 0.424 128 T N 3.115 117.680 114.554 0.019 0.000 2.804 128 T HA 0.696 5.126 4.350 0.134 0.000 0.290 128 T C 1.027 175.702 174.700 -0.042 0.000 1.099 128 T CA -0.036 62.051 62.100 -0.021 0.000 1.011 128 T CB 1.601 70.415 68.868 -0.090 0.000 1.291 128 T HN 1.251 nan 8.240 nan 0.000 0.523 129 A N -0.075 122.506 122.820 -0.398 0.000 2.125 129 A HA 0.051 4.452 4.320 0.134 0.000 0.219 129 A C 1.488 178.990 177.584 -0.138 0.000 1.156 129 A CA 1.462 53.220 52.037 -0.464 0.000 0.671 129 A CB -0.824 17.750 19.000 -0.709 0.000 0.794 129 A HN 0.800 nan 8.150 nan 0.000 0.459 130 D N -1.488 118.849 120.400 -0.106 0.000 2.369 130 D HA 0.372 5.093 4.640 0.134 0.000 0.211 130 D C 0.913 177.197 176.300 -0.028 0.000 1.077 130 D CA 1.236 55.201 54.000 -0.057 0.000 0.842 130 D CB 0.782 41.545 40.800 -0.063 0.000 0.947 130 D HN 0.494 nan 8.370 nan 0.000 0.509 131 G N 0.100 108.891 108.800 -0.014 0.000 2.327 131 G HA2 0.347 4.388 3.960 0.134 0.000 0.291 131 G HA3 0.347 4.388 3.960 0.134 0.000 0.291 131 G C -2.355 172.543 174.900 -0.003 0.000 1.290 131 G CA -0.856 44.241 45.100 -0.005 0.000 0.857 131 G HN 0.067 nan 8.290 nan 0.000 0.520 132 L N 0.026 121.245 121.223 -0.008 0.000 2.431 132 L HA 0.960 5.380 4.340 0.134 0.000 0.266 132 L C -0.677 176.185 176.870 -0.013 0.000 0.978 132 L CA -0.680 54.152 54.840 -0.013 0.000 0.822 132 L CB 2.034 44.084 42.059 -0.014 0.000 1.310 132 L HN 0.927 nan 8.230 nan 0.000 0.409 133 M N 5.532 125.124 119.600 -0.013 0.000 2.322 133 M HA 0.637 5.197 4.480 0.134 0.000 0.286 133 M C -2.226 174.080 176.300 0.010 0.000 1.111 133 M CA -0.476 54.822 55.300 -0.003 0.000 0.941 133 M CB 2.067 34.661 32.600 -0.010 0.000 1.671 133 M HN 0.438 nan 8.290 nan 0.000 0.470 134 V N 3.597 123.531 119.914 0.034 0.000 2.623 134 V HA 0.706 4.907 4.120 0.134 0.000 0.304 134 V C -0.678 175.502 176.094 0.144 0.000 1.054 134 V CA -0.478 61.869 62.300 0.079 0.000 0.882 134 V CB 2.053 33.905 31.823 0.049 0.000 1.002 134 V HN 0.963 nan 8.190 nan 0.000 0.424 135 S N 3.871 119.679 115.700 0.180 0.000 2.564 135 S HA 0.696 5.247 4.470 0.134 0.000 0.274 135 S C -0.711 173.882 174.600 -0.013 0.000 1.124 135 S CA -1.006 57.280 58.200 0.142 0.000 0.869 135 S CB 2.088 65.305 63.200 0.028 0.000 1.105 135 S HN 0.767 nan 8.310 nan 0.000 0.472 136 R N 1.265 121.587 120.500 -0.296 0.000 2.489 136 R HA 0.352 4.773 4.340 0.134 0.000 0.287 136 R C -0.796 175.231 176.300 -0.455 0.000 1.053 136 R CA -0.264 55.303 56.100 -0.889 0.000 1.036 136 R CB 0.138 30.040 30.300 -0.663 0.000 0.966 136 R HN 0.610 nan 8.270 nan 0.000 0.432 137 V N 8.122 127.763 119.914 -0.455 0.000 2.508 137 V HA 0.171 4.371 4.120 0.134 0.000 0.281 137 V C -1.617 174.358 176.094 -0.200 0.000 1.041 137 V CA -1.360 60.796 62.300 -0.240 0.000 1.016 137 V CB 0.987 32.691 31.823 -0.199 0.000 0.984 137 V HN 0.857 nan 8.190 nan 0.000 0.478 138 P HA 0.104 nan 4.420 nan 0.000 0.267 138 P C 0.403 177.661 177.300 -0.070 0.000 1.205 138 P CA -0.076 62.971 63.100 -0.088 0.000 0.765 138 P CB 1.108 32.779 31.700 -0.048 0.000 0.828 139 E N 2.597 122.758 120.200 -0.064 0.000 2.204 139 E HA -0.167 4.263 4.350 0.134 0.000 0.194 139 E C 1.628 178.219 176.600 -0.014 0.000 0.989 139 E CA 1.092 57.464 56.400 -0.046 0.000 0.824 139 E CB -0.066 29.610 29.700 -0.041 0.000 0.756 139 E HN 0.682 nan 8.360 nan 0.000 0.477 140 E N 0.351 120.547 120.200 -0.006 0.000 2.333 140 E HA -0.083 4.347 4.350 0.134 0.000 0.198 140 E C 0.663 177.287 176.600 0.040 0.000 1.007 140 E CA 0.815 57.225 56.400 0.016 0.000 0.845 140 E CB 0.012 29.719 29.700 0.012 0.000 0.766 140 E HN -0.060 nan 8.360 nan 0.000 0.507 141 T N 0.330 114.908 114.554 0.041 0.000 3.087 141 T HA 0.289 4.719 4.350 0.134 0.000 0.351 141 T C -3.013 171.742 174.700 0.093 0.000 1.520 141 T CA -1.695 60.456 62.100 0.085 0.000 1.111 141 T CB 1.888 70.813 68.868 0.095 0.000 1.353 141 T HN -0.220 nan 8.240 nan 0.000 0.481 142 P HA 0.464 nan 4.420 nan 0.000 0.272 142 P C -0.767 176.666 177.300 0.221 0.000 1.223 142 P CA -0.403 62.803 63.100 0.178 0.000 0.784 142 P CB 0.697 32.650 31.700 0.422 0.000 0.923 143 V N -0.338 119.680 119.914 0.174 0.000 3.141 143 V HA 0.857 5.058 4.120 0.134 0.000 0.312 143 V C -1.248 175.034 176.094 0.313 0.000 1.157 143 V CA -1.079 61.346 62.300 0.210 0.000 1.041 143 V CB 1.796 33.651 31.823 0.053 0.000 1.071 143 V HN 0.658 nan 8.190 nan 0.000 0.441 144 Y N 0.302 120.706 120.300 0.174 0.000 2.625 144 Y HA 0.906 5.525 4.550 0.115 0.000 0.338 144 Y C -1.226 174.735 175.900 0.102 0.000 1.123 144 Y CA -1.317 56.897 58.100 0.190 0.000 1.046 144 Y CB 1.981 40.689 38.460 0.413 0.000 1.299 144 Y HN 0.942 nan 8.280 nan 0.000 0.464 145 I N 1.931 122.559 120.570 0.097 0.000 3.004 145 I HA 0.686 4.936 4.170 0.134 0.000 0.305 145 I C -1.323 174.803 176.117 0.015 0.000 1.312 145 I CA -0.586 60.674 61.300 -0.067 0.000 0.992 145 I CB 2.434 40.394 38.000 -0.067 0.000 1.282 145 I HN 1.044 nan 8.210 nan 0.000 0.449 146 S N 1.197 116.849 115.700 -0.079 0.000 2.697 146 S HA 0.420 4.971 4.470 0.134 0.000 0.289 146 S C 0.397 174.868 174.600 -0.216 0.000 1.149 146 S CA 0.177 58.295 58.200 -0.135 0.000 0.850 146 S CB 1.533 64.629 63.200 -0.175 0.000 1.151 146 S HN 0.768 nan 8.310 nan 0.000 0.491 147 T N -2.110 112.221 114.554 -0.372 0.000 3.043 147 T HA 0.221 4.651 4.350 0.134 0.000 0.263 147 T C -0.057 174.266 174.700 -0.627 0.000 1.094 147 T CA 0.518 62.277 62.100 -0.567 0.000 1.127 147 T CB -0.733 67.632 68.868 -0.839 0.000 0.905 147 T HN 0.651 nan 8.240 nan 0.000 0.490 148 Y N 0.803 121.024 120.300 -0.133 0.000 2.462 148 Y HA 0.528 5.165 4.550 0.145 0.000 0.346 148 Y C 0.735 176.563 175.900 -0.120 0.000 0.976 148 Y CA -1.372 56.657 58.100 -0.117 0.000 1.044 148 Y CB 1.664 40.057 38.460 -0.111 0.000 1.230 148 Y HN -0.138 nan 8.280 nan 0.000 0.455 149 E N -0.218 120.027 120.200 0.075 0.000 4.027 149 E HA -0.338 4.092 4.350 0.134 0.000 0.194 149 E C 0.532 177.112 176.600 -0.033 0.000 1.213 149 E CA 1.512 57.921 56.400 0.015 0.000 2.285 149 E CB -0.887 28.837 29.700 0.039 0.000 1.825 149 E HN 0.676 nan 8.360 nan 0.000 0.363 150 Q N 2.601 122.355 119.800 -0.076 0.000 3.184 150 Q HA 0.161 4.581 4.340 0.134 0.000 0.288 150 Q C 0.115 176.035 176.000 -0.134 0.000 1.412 150 Q CA 0.958 56.688 55.803 -0.122 0.000 0.991 150 Q CB -0.670 27.965 28.738 -0.172 0.000 1.688 150 Q HN 0.420 nan 8.270 nan 0.000 0.554 151 T N -0.869 113.625 114.554 -0.100 0.000 3.393 151 T HA 0.213 4.643 4.350 0.134 0.000 0.248 151 T C -0.112 174.533 174.700 -0.091 0.000 0.992 151 T CA -0.203 61.839 62.100 -0.096 0.000 0.929 151 T CB -0.530 68.293 68.868 -0.075 0.000 1.065 151 T HN 0.566 nan 8.240 nan 0.000 0.597 152 E N -0.940 119.192 120.200 -0.113 0.000 2.390 152 E HA 0.505 4.935 4.350 0.134 0.000 0.280 152 E C -3.450 173.061 176.600 -0.149 0.000 0.992 152 E CA -2.847 53.491 56.400 -0.102 0.000 0.790 152 E CB 0.695 30.347 29.700 -0.080 0.000 1.248 152 E HN -0.056 nan 8.360 nan 0.000 0.447 153 P HA 0.138 nan 4.420 nan 0.000 0.265 153 P C -1.187 175.992 177.300 -0.200 0.000 1.187 153 P CA 0.260 63.267 63.100 -0.154 0.000 0.766 153 P CB 0.644 32.292 31.700 -0.087 0.000 0.820 154 A N 2.732 125.358 122.820 -0.323 0.000 2.381 154 A HA 0.687 5.087 4.320 0.134 0.000 0.299 154 A C -0.276 177.267 177.584 -0.068 0.000 1.049 154 A CA -0.684 51.179 52.037 -0.290 0.000 0.715 154 A CB 1.208 19.861 19.000 -0.579 0.000 1.222 154 A HN 0.541 nan 8.150 nan 0.000 0.428 155 A N 1.466 124.326 122.820 0.067 0.000 2.483 155 A HA 0.606 5.006 4.320 0.134 0.000 0.238 155 A C 0.515 178.296 177.584 0.329 0.000 1.070 155 A CA 0.883 53.025 52.037 0.176 0.000 0.770 155 A CB 0.145 19.219 19.000 0.122 0.000 1.008 155 A HN 1.787 nan 8.150 nan 0.000 0.497 156 T N 0.747 115.537 114.554 0.394 0.000 3.041 156 T HA 0.327 4.757 4.350 0.134 0.000 0.321 156 T C -1.032 173.923 174.700 0.425 0.000 1.184 156 T CA -0.525 61.851 62.100 0.460 0.000 1.050 156 T CB 1.144 70.423 68.868 0.684 0.000 1.159 156 T HN 0.705 nan 8.240 nan 0.000 0.469 157 E N 3.820 124.222 120.200 0.337 0.000 1.941 157 E HA 0.240 4.670 4.350 0.134 0.000 0.275 157 E C -1.097 175.674 176.600 0.285 0.000 1.113 157 E CA -0.368 56.188 56.400 0.259 0.000 0.878 157 E CB 0.138 29.931 29.700 0.155 0.000 1.070 157 E HN 0.478 nan 8.360 nan 0.000 0.399 158 F N 5.603 125.664 119.950 0.185 0.000 2.377 158 F HA 0.153 4.756 4.527 0.127 0.000 0.360 158 F C 0.132 175.727 175.800 -0.343 0.000 1.147 158 F CA -0.750 57.254 58.000 0.007 0.000 1.170 158 F CB 0.259 39.405 39.000 0.243 0.000 1.339 158 F HN 0.198 nan 8.300 nan 0.000 0.552 159 K N 4.674 124.578 120.400 -0.827 0.000 2.248 159 K HA 0.838 5.238 4.320 0.134 0.000 0.281 159 K C -1.153 175.052 176.600 -0.659 0.000 1.054 159 K CA -0.604 55.342 56.287 -0.568 0.000 0.903 159 K CB 1.494 33.705 32.500 -0.481 0.000 1.077 159 K HN 0.536 nan 8.250 nan 0.000 0.474 160 A N 1.928 124.563 122.820 -0.309 0.000 2.583 160 A HA 0.547 4.948 4.320 0.134 0.000 0.298 160 A C -0.166 177.260 177.584 -0.263 0.000 1.055 160 A CA -0.533 51.340 52.037 -0.273 0.000 0.714 160 A CB 1.338 20.227 19.000 -0.186 0.000 1.277 160 A HN 0.784 nan 8.150 nan 0.000 0.406 161 G N 0.107 108.627 108.800 -0.467 0.000 3.441 161 G HA2 0.538 4.579 3.960 0.134 0.000 0.263 161 G HA3 0.538 4.579 3.960 0.134 0.000 0.263 161 G C 0.212 174.405 174.900 -1.179 0.000 1.014 161 G CA 0.884 45.577 45.100 -0.678 0.000 0.833 161 G HN 1.949 nan 8.290 nan 0.000 0.514 162 S N -1.191 113.829 115.700 -1.132 0.000 2.587 162 S HA 0.568 5.118 4.470 0.134 0.000 0.269 162 S C -2.471 171.952 174.600 -0.296 0.000 1.154 162 S CA -0.843 56.911 58.200 -0.743 0.000 0.824 162 S CB 2.297 65.303 63.200 -0.323 0.000 1.118 162 S HN -0.136 nan 8.310 nan 0.000 0.462 163 P HA -0.100 nan 4.420 nan 0.000 0.216 163 P C 0.878 178.245 177.300 0.111 0.000 1.150 163 P CA 1.511 64.732 63.100 0.202 0.000 0.837 163 P CB 0.026 31.863 31.700 0.229 0.000 0.786 164 E N 0.645 120.868 120.200 0.038 0.000 2.051 164 E HA -0.175 4.256 4.350 0.134 0.000 0.192 164 E C 2.181 178.791 176.600 0.016 0.000 0.991 164 E CA 1.358 57.774 56.400 0.026 0.000 0.799 164 E CB -0.796 28.903 29.700 -0.001 0.000 0.748 164 E HN 0.428 nan 8.360 nan 0.000 0.449 165 E N 0.186 120.364 120.200 -0.036 0.000 2.077 165 E HA -0.170 4.261 4.350 0.134 0.000 0.193 165 E C 2.044 178.650 176.600 0.011 0.000 0.989 165 E CA 0.957 57.327 56.400 -0.051 0.000 0.800 165 E CB -0.179 29.433 29.700 -0.145 0.000 0.746 165 E HN 0.276 nan 8.360 nan 0.000 0.452 166 A N 1.481 124.347 122.820 0.077 0.000 1.883 166 A HA -0.164 4.236 4.320 0.134 0.000 0.217 166 A C 2.397 180.161 177.584 0.300 0.000 1.186 166 A CA 1.839 54.050 52.037 0.290 0.000 0.624 166 A CB -0.738 18.479 19.000 0.363 0.000 0.822 166 A HN 0.306 nan 8.150 nan 0.000 0.444 167 A N -0.441 122.495 122.820 0.194 0.000 1.902 167 A HA -0.133 4.267 4.320 0.134 0.000 0.217 167 A C 1.978 179.616 177.584 0.091 0.000 1.181 167 A CA 2.142 54.268 52.037 0.149 0.000 0.623 167 A CB -0.470 18.601 19.000 0.118 0.000 0.818 167 A HN 0.552 nan 8.150 nan 0.000 0.443 168 E N -0.801 119.443 120.200 0.072 0.000 2.077 168 E HA -0.168 4.262 4.350 0.134 0.000 0.193 168 E C 1.603 178.217 176.600 0.023 0.000 0.989 168 E CA 1.327 57.750 56.400 0.039 0.000 0.800 168 E CB -0.486 29.233 29.700 0.032 0.000 0.746 168 E HN 0.517 nan 8.360 nan 0.000 0.452 169 F N 0.505 120.360 119.950 -0.158 0.000 2.134 169 F HA -0.030 4.564 4.527 0.111 0.000 0.299 169 F C 2.157 177.774 175.800 -0.304 0.000 1.097 169 F CA 1.430 59.254 58.000 -0.292 0.000 1.264 169 F CB -0.282 38.337 39.000 -0.634 0.000 1.001 169 F HN 0.133 nan 8.300 nan 0.000 0.479 170 I N -0.592 119.810 120.570 -0.279 0.000 2.830 170 I HA -0.182 4.069 4.170 0.134 0.000 0.263 170 I C 1.815 177.757 176.117 -0.292 0.000 1.230 170 I CA 0.651 61.594 61.300 -0.594 0.000 1.480 170 I CB -0.033 37.796 38.000 -0.285 0.000 1.095 170 I HN 0.245 nan 8.210 nan 0.000 0.455 171 L N 0.363 121.502 121.223 -0.140 0.000 2.168 171 L HA 0.010 4.431 4.340 0.134 0.000 0.203 171 L C 1.785 178.627 176.870 -0.046 0.000 1.078 171 L CA 1.736 56.546 54.840 -0.051 0.000 0.780 171 L CB -0.187 41.864 42.059 -0.015 0.000 0.939 171 L HN 0.022 nan 8.230 nan 0.000 0.451 172 K N -1.705 118.633 120.400 -0.103 0.000 2.567 172 K HA 0.310 4.710 4.320 0.134 0.000 0.218 172 K C 0.846 177.330 176.600 -0.193 0.000 1.440 172 K CA 0.334 56.559 56.287 -0.104 0.000 0.995 172 K CB 0.629 33.093 32.500 -0.060 0.000 1.186 172 K HN 0.250 nan 8.250 nan 0.000 0.593 173 G N 0.881 109.461 108.800 -0.367 0.000 2.651 173 G HA2 0.376 4.416 3.960 0.134 0.000 0.260 173 G HA3 0.376 4.416 3.960 0.134 0.000 0.260 173 G C 0.787 175.232 174.900 -0.759 0.000 1.216 173 G CA 0.100 44.839 45.100 -0.602 0.000 0.913 173 G HN 0.195 nan 8.290 nan 0.000 0.535 174 G N 0.518 109.035 108.800 -0.472 0.000 2.606 174 G HA2 -0.386 3.655 3.960 0.134 0.000 0.497 174 G HA3 -0.386 3.655 3.960 0.134 0.000 0.497 174 G C 1.399 176.072 174.900 -0.380 0.000 1.309 174 G CA 1.301 46.255 45.100 -0.242 0.000 0.936 174 G HN 1.028 nan 8.290 nan 0.000 0.550 175 E N 0.317 120.233 120.200 -0.473 0.000 2.209 175 E HA -0.141 4.290 4.350 0.134 0.000 0.196 175 E C 2.325 178.273 176.600 -1.086 0.000 0.993 175 E CA 2.011 58.002 56.400 -0.682 0.000 0.819 175 E CB -0.452 28.884 29.700 -0.607 0.000 0.745 175 E HN 0.616 nan 8.360 nan 0.000 0.477 176 F N 1.771 121.374 119.950 -0.578 0.000 2.451 176 F HA 0.089 4.760 4.527 0.240 0.000 0.299 176 F C 2.665 178.202 175.800 -0.439 0.000 1.101 176 F CA 0.705 58.448 58.000 -0.430 0.000 1.436 176 F CB -0.385 38.461 39.000 -0.257 0.000 1.074 176 F HN 0.090 nan 8.300 nan 0.000 0.553 177 A N 0.292 122.917 122.820 -0.324 0.000 1.972 177 A HA -0.026 4.374 4.320 0.134 0.000 0.219 177 A C 2.369 179.806 177.584 -0.245 0.000 1.169 177 A CA 1.505 53.409 52.037 -0.222 0.000 0.635 177 A CB -0.989 17.891 19.000 -0.200 0.000 0.810 177 A HN 0.299 nan 8.150 nan 0.000 0.446 178 A N -1.057 121.490 122.820 -0.454 0.000 2.119 178 A HA 0.319 4.719 4.320 0.134 0.000 0.216 178 A C 0.251 177.695 177.584 -0.234 0.000 1.152 178 A CA 0.015 51.826 52.037 -0.377 0.000 0.708 178 A CB -0.396 18.332 19.000 -0.453 0.000 0.805 178 A HN 0.320 nan 8.150 nan 0.000 0.460 179 F N 1.951 121.915 119.950 0.025 0.000 2.472 179 F HA 0.325 4.927 4.527 0.125 0.000 0.364 179 F C 1.398 177.281 175.800 0.139 0.000 1.090 179 F CA -0.613 57.438 58.000 0.085 0.000 1.188 179 F CB -0.056 38.990 39.000 0.076 0.000 1.105 179 F HN 0.091 nan 8.300 nan 0.000 0.536 180 T N -0.539 114.264 114.554 0.416 0.000 2.813 180 T HA 0.214 4.644 4.350 0.134 0.000 0.297 180 T C -0.215 174.839 174.700 0.591 0.000 1.036 180 T CA -0.344 62.008 62.100 0.420 0.000 1.044 180 T CB 0.100 69.262 68.868 0.490 0.000 0.993 180 T HN 0.731 nan 8.240 nan 0.000 0.535 181 H N -1.577 117.635 119.070 0.236 0.000 2.819 181 H HA -0.065 4.569 4.556 0.130 0.000 0.315 181 H C -2.767 172.687 175.328 0.209 0.000 1.242 181 H CA 0.460 56.640 56.048 0.220 0.000 1.157 181 H CB -2.359 27.574 29.762 0.284 0.000 1.451 181 H HN 0.565 nan 8.280 nan 0.000 0.430 182 P HA 0.104 nan 4.420 nan 0.000 0.271 182 P C 0.472 177.847 177.300 0.125 0.000 1.218 182 P CA -0.176 63.014 63.100 0.150 0.000 0.780 182 P CB 1.640 33.397 31.700 0.094 0.000 0.901 183 V N 0.304 120.285 119.914 0.112 0.000 3.102 183 V HA 0.247 4.447 4.120 0.134 0.000 0.225 183 V C 0.658 176.793 176.094 0.068 0.000 1.301 183 V CA 0.980 63.337 62.300 0.095 0.000 1.308 183 V CB 0.671 32.566 31.823 0.121 0.000 1.129 183 V HN 0.649 nan 8.190 nan 0.000 0.502 184 T N -0.944 113.650 114.554 0.068 0.000 2.802 184 T HA 0.764 5.195 4.350 0.134 0.000 0.311 184 T C -1.937 172.800 174.700 0.062 0.000 1.405 184 T CA 0.324 62.460 62.100 0.060 0.000 1.016 184 T CB 1.807 70.712 68.868 0.061 0.000 1.352 184 T HN 0.662 nan 8.240 nan 0.000 0.498 185 A N 1.097 123.958 122.820 0.069 0.000 2.594 185 A HA 1.044 5.444 4.320 0.134 0.000 0.291 185 A C -1.064 176.590 177.584 0.117 0.000 1.105 185 A CA -0.181 51.908 52.037 0.086 0.000 0.694 185 A CB 1.401 20.429 19.000 0.046 0.000 1.291 185 A HN 1.731 nan 8.150 nan 0.000 0.410 186 A N -0.709 122.208 122.820 0.162 0.000 2.609 186 A HA 1.065 5.466 4.320 0.134 0.000 0.291 186 A C -0.524 177.166 177.584 0.178 0.000 1.096 186 A CA 0.010 52.137 52.037 0.150 0.000 0.684 186 A CB 1.126 20.205 19.000 0.131 0.000 1.282 186 A HN 2.730 nan 8.150 nan 0.000 0.412 187 A N -0.700 122.222 122.820 0.169 0.000 2.610 187 A HA 0.978 5.379 4.320 0.134 0.000 0.291 187 A C -0.740 176.980 177.584 0.226 0.000 1.086 187 A CA 0.021 52.187 52.037 0.214 0.000 0.677 187 A CB 0.960 20.119 19.000 0.265 0.000 1.278 187 A HN 2.601 nan 8.150 nan 0.000 0.414 188 A N 0.255 123.247 122.820 0.288 0.000 2.359 188 A HA 0.793 5.193 4.320 0.134 0.000 0.303 188 A C -1.383 176.591 177.584 0.650 0.000 1.066 188 A CA -0.291 51.971 52.037 0.376 0.000 0.730 188 A CB 0.692 19.775 19.000 0.139 0.000 1.211 188 A HN 1.563 nan 8.150 nan 0.000 0.439 189 F N 2.387 122.631 119.950 0.491 0.000 2.563 189 F HA 0.668 5.266 4.527 0.118 0.000 0.316 189 F C -0.372 175.449 175.800 0.036 0.000 1.076 189 F CA -0.531 57.673 58.000 0.339 0.000 0.921 189 F CB 2.084 41.196 39.000 0.186 0.000 1.209 189 F HN 0.532 nan 8.300 nan 0.000 0.462 190 N N 3.134 121.420 118.700 -0.690 0.000 2.549 190 N HA 0.161 4.981 4.740 0.134 0.000 0.281 190 N C -0.742 174.514 175.510 -0.424 0.000 1.084 190 N CA -0.483 52.123 53.050 -0.741 0.000 0.862 190 N CB 1.075 38.528 38.487 -1.724 0.000 1.333 190 N HN 0.692 nan 8.380 nan 0.000 0.523 191 D N 1.937 122.336 120.400 -0.003 0.000 2.340 191 D HA 0.231 4.951 4.640 0.134 0.000 0.220 191 D C 1.209 177.490 176.300 -0.032 0.000 1.039 191 D CA 0.588 54.655 54.000 0.111 0.000 0.866 191 D CB 0.102 41.023 40.800 0.202 0.000 0.913 191 D HN 0.701 nan 8.370 nan 0.000 0.523 192 G N 0.158 108.875 108.800 -0.138 0.000 2.336 192 G HA2 -0.238 3.802 3.960 0.134 0.000 0.194 192 G HA3 -0.238 3.802 3.960 0.134 0.000 0.194 192 G C 0.697 175.532 174.900 -0.108 0.000 0.999 192 G CA -0.106 44.920 45.100 -0.124 0.000 0.669 192 G HN 0.367 nan 8.290 nan 0.000 0.482 193 E N 0.600 120.746 120.200 -0.089 0.000 2.465 193 E HA 0.477 4.908 4.350 0.134 0.000 0.195 193 E C 0.919 177.477 176.600 -0.070 0.000 1.028 193 E CA 0.327 56.691 56.400 -0.059 0.000 0.899 193 E CB 0.928 30.614 29.700 -0.023 0.000 1.032 193 E HN 1.341 nan 8.360 nan 0.000 0.468 194 G N 0.905 109.610 108.800 -0.158 0.000 2.406 194 G HA2 -0.139 3.901 3.960 0.134 0.000 0.680 194 G HA3 -0.139 3.901 3.960 0.134 0.000 0.680 194 G C -1.589 173.198 174.900 -0.188 0.000 1.338 194 G CA -1.217 43.791 45.100 -0.154 0.000 0.941 194 G HN 0.130 nan 8.290 nan 0.000 0.633 195 W N 1.332 122.655 121.300 0.037 0.000 2.304 195 W HA 0.556 5.297 4.660 0.134 0.000 0.313 195 W C 0.431 176.991 176.519 0.069 0.000 1.323 195 W CA -0.372 57.002 57.345 0.049 0.000 1.223 195 W CB 0.975 30.450 29.460 0.024 0.000 1.237 195 W HN 0.460 nan 8.180 nan 0.000 0.535 196 N N 3.728 122.642 118.700 0.355 0.000 2.269 196 N HA 0.542 5.363 4.740 0.134 0.000 0.304 196 N C -0.952 174.714 175.510 0.261 0.000 1.072 196 N CA -0.738 52.461 53.050 0.248 0.000 0.802 196 N CB 1.902 40.504 38.487 0.190 0.000 1.348 196 N HN 0.192 nan 8.380 nan 0.000 0.484 197 L N 0.755 122.084 121.223 0.177 0.000 2.334 197 L HA 0.933 5.353 4.340 0.134 0.000 0.270 197 L C 0.096 177.037 176.870 0.119 0.000 1.018 197 L CA -0.855 54.073 54.840 0.148 0.000 0.811 197 L CB 1.588 43.706 42.059 0.099 0.000 1.271 197 L HN 0.579 nan 8.230 nan 0.000 0.443 198 A N 0.318 123.205 122.820 0.112 0.000 2.597 198 A HA 0.742 5.142 4.320 0.134 0.000 0.292 198 A C -0.796 176.839 177.584 0.085 0.000 1.057 198 A CA -0.384 51.707 52.037 0.089 0.000 0.674 198 A CB 1.884 20.938 19.000 0.090 0.000 1.278 198 A HN 0.681 nan 8.150 nan 0.000 0.416 199 T N -0.474 114.119 114.554 0.066 0.000 2.906 199 T HA 0.921 5.352 4.350 0.134 0.000 0.295 199 T C -0.964 173.768 174.700 0.053 0.000 1.075 199 T CA -0.944 61.194 62.100 0.063 0.000 1.005 199 T CB 1.772 70.669 68.868 0.049 0.000 1.136 199 T HN 0.718 nan 8.240 nan 0.000 0.498 200 R N 1.380 121.912 120.500 0.053 0.000 2.548 200 R HA 0.501 4.921 4.340 0.134 0.000 0.280 200 R C -0.943 175.379 176.300 0.036 0.000 1.061 200 R CA -0.635 55.489 56.100 0.040 0.000 0.915 200 R CB 2.166 32.490 30.300 0.040 0.000 1.210 200 R HN 0.742 nan 8.270 nan 0.000 0.442 201 E N 1.904 122.121 120.200 0.029 0.000 2.239 201 E HA 0.410 4.840 4.350 0.134 0.000 0.261 201 E C 0.705 177.318 176.600 0.022 0.000 1.016 201 E CA -0.937 55.479 56.400 0.027 0.000 0.882 201 E CB 1.099 30.813 29.700 0.023 0.000 1.190 201 E HN 0.231 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.560 4.480 0.134 0.000 0.227 202 M CA 0.000 55.309 55.300 0.016 0.000 0.988 202 M CB 0.000 32.611 32.600 0.018 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411