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 2vnt_1_D DATA FIRST_RESID -3 DATA SEQUENCE LKFQcGQKTL XXXIIGGEFT TIENQPWFAA IYRRHRGGSV TYVcGGSLMS DATA SEQUENCE PcWVISATHc FIDYPKKEDY IVYLGRSRLN SNTQGEMKFE VENLILHKDY DATA SEQUENCE SADTLAHHND IALLKIRSKE GRcAQPSRTI QTIcLPSMYN DPQFGTScEI DATA SEQUENCE TGFGKENSTD YLYPEQLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHTKE EN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -3 L C 0.000 176.786 176.870 -0.140 0.000 1.165 -3 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 -3 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 -2 K N 1.834 122.139 120.400 -0.157 0.000 2.522 -2 K HA 0.752 5.072 4.320 0.000 0.000 0.275 -2 K C -1.159 175.323 176.600 -0.197 0.000 1.006 -2 K CA -0.666 55.505 56.287 -0.194 0.000 0.890 -2 K CB 2.502 34.973 32.500 -0.048 0.000 1.475 -2 K HN 0.262 nan 8.250 nan 0.000 0.441 -1 F N 1.827 121.811 119.950 0.057 0.000 2.443 -1 F HA 0.179 4.706 4.527 0.000 0.000 0.353 -1 F C 0.496 176.331 175.800 0.059 0.000 1.101 -1 F CA 0.163 58.204 58.000 0.068 0.000 1.226 -1 F CB 0.901 39.944 39.000 0.071 0.000 1.140 -1 F HN 0.155 nan 8.300 nan 0.000 0.557 0 Q N 3.547 123.508 119.800 0.269 0.000 3.300 0 Q HA 0.225 4.565 4.340 0.000 0.000 0.271 0 Q C -0.792 175.306 176.000 0.163 0.000 0.926 0 Q CA -0.722 55.180 55.803 0.166 0.000 0.788 0 Q CB 1.141 29.950 28.738 0.118 0.000 1.385 0 Q HN 0.864 nan 8.270 nan 0.000 0.424 1 c N -0.636 118.043 118.600 0.132 0.000 2.211 1 c HA 0.282 4.852 4.570 0.000 0.000 0.393 1 c C 1.683 175.779 174.090 0.010 0.000 1.531 1 c CA 0.981 57.344 56.329 0.058 0.000 1.465 1 c CB -1.208 41.288 42.510 -0.023 0.000 2.534 1 c HN 1.107 nan 8.230 nan 0.000 0.592 2 G N 2.981 111.755 108.800 -0.043 0.000 2.175 2 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 2 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 2 G C -0.163 174.835 174.900 0.164 0.000 0.982 2 G CA 0.520 45.514 45.100 -0.177 0.000 0.641 2 G HN 1.042 nan 8.290 nan 0.000 0.527 3 Q N 0.525 120.494 119.800 0.281 0.000 2.325 3 Q HA 0.527 4.867 4.340 0.000 0.000 0.262 3 Q C 0.148 176.328 176.000 0.300 0.000 0.968 3 Q CA -0.547 55.405 55.803 0.250 0.000 0.877 3 Q CB 1.223 30.057 28.738 0.159 0.000 1.253 3 Q HN 0.622 nan 8.270 nan 0.000 0.448 4 K N 0.568 121.111 120.400 0.238 0.000 2.281 4 K HA 0.570 4.890 4.320 0.000 0.000 0.242 4 K C -0.130 176.520 176.600 0.083 0.000 0.971 4 K CA -0.821 55.551 56.287 0.143 0.000 0.834 4 K CB 1.469 34.015 32.500 0.077 0.000 1.181 4 K HN 0.189 nan 8.250 nan 0.000 0.435 5 T N 0.902 115.484 114.554 0.047 0.000 2.724 5 T HA 0.149 4.499 4.350 0.000 0.000 0.324 5 T C -0.374 174.341 174.700 0.026 0.000 1.071 5 T CA 0.046 62.165 62.100 0.032 0.000 1.061 5 T CB 0.119 68.998 68.868 0.017 0.000 0.990 5 T HN 0.439 nan 8.240 nan 0.000 0.543 11 I N 4.662 125.215 120.570 -0.027 0.000 2.365 11 I HA 0.640 4.810 4.170 0.000 0.000 0.291 11 I C 1.170 177.260 176.117 -0.045 0.000 1.004 11 I CA 0.666 61.953 61.300 -0.023 0.000 1.311 11 I CB 1.236 39.246 38.000 0.016 0.000 1.401 11 I HN 0.898 nan 8.210 nan 0.000 0.491 12 G N 4.064 112.823 108.800 -0.068 0.000 2.566 12 G HA2 0.093 4.053 3.960 0.000 0.000 0.280 12 G HA3 0.093 4.053 3.960 0.000 0.000 0.280 12 G C 0.546 175.366 174.900 -0.134 0.000 1.225 12 G CA -0.005 45.044 45.100 -0.084 0.000 0.966 12 G HN 1.606 nan 8.290 nan 0.000 0.560 13 G N -0.939 107.796 108.800 -0.108 0.000 2.578 13 G HA2 0.122 4.082 3.960 0.000 0.000 0.275 13 G HA3 0.122 4.082 3.960 0.000 0.000 0.275 13 G C -0.071 174.720 174.900 -0.182 0.000 1.271 13 G CA 1.539 46.563 45.100 -0.127 0.000 0.941 13 G HN 1.752 nan 8.290 nan 0.000 0.564 14 E N -1.483 118.592 120.200 -0.209 0.000 2.383 14 E HA 0.547 4.897 4.350 0.000 0.000 0.275 14 E C -0.638 175.807 176.600 -0.259 0.000 0.918 14 E CA -0.857 55.414 56.400 -0.215 0.000 0.764 14 E CB 1.526 31.173 29.700 -0.088 0.000 1.252 14 E HN 0.374 nan 8.360 nan 0.000 0.449 15 F N 1.321 121.232 119.950 -0.065 0.000 2.545 15 F HA 0.185 4.712 4.527 0.000 0.000 0.348 15 F C 1.262 177.004 175.800 -0.097 0.000 1.163 15 F CA 0.685 58.635 58.000 -0.084 0.000 1.331 15 F CB 0.657 39.622 39.000 -0.058 0.000 1.138 15 F HN 0.411 nan 8.300 nan 0.000 0.602 16 T N -2.153 112.449 114.554 0.081 0.000 2.681 16 T HA 0.704 5.054 4.350 0.000 0.000 0.296 16 T C -0.539 174.130 174.700 -0.052 0.000 1.157 16 T CA -0.836 61.249 62.100 -0.026 0.000 1.025 16 T CB 1.598 70.402 68.868 -0.107 0.000 1.441 16 T HN 0.673 nan 8.240 nan 0.000 0.504 17 T N -1.485 113.024 114.554 -0.076 0.000 2.916 17 T HA 0.553 4.903 4.350 0.000 0.000 0.292 17 T C 1.115 175.751 174.700 -0.107 0.000 1.064 17 T CA -0.841 61.217 62.100 -0.070 0.000 1.011 17 T CB 0.862 69.706 68.868 -0.040 0.000 1.152 17 T HN 0.628 nan 8.240 nan 0.000 0.510 18 I N -0.251 120.273 120.570 -0.076 0.000 2.756 18 I HA 0.049 4.219 4.170 0.000 0.000 0.262 18 I C 2.253 178.298 176.117 -0.119 0.000 1.225 18 I CA 0.910 62.157 61.300 -0.088 0.000 1.472 18 I CB -1.054 36.956 38.000 0.017 0.000 1.094 18 I HN 0.727 nan 8.210 nan 0.000 0.454 19 E N 1.465 121.614 120.200 -0.085 0.000 2.153 19 E HA -0.157 4.193 4.350 0.000 0.000 0.194 19 E C 1.361 177.880 176.600 -0.135 0.000 0.988 19 E CA 0.968 57.317 56.400 -0.085 0.000 0.811 19 E CB -0.213 29.462 29.700 -0.041 0.000 0.746 19 E HN 0.614 nan 8.360 nan 0.000 0.466 20 N N 0.480 119.095 118.700 -0.142 0.000 2.521 20 N HA -0.061 4.679 4.740 0.000 0.000 0.188 20 N C 0.113 175.455 175.510 -0.279 0.000 1.146 20 N CA 0.669 53.626 53.050 -0.155 0.000 0.893 20 N CB 0.523 38.947 38.487 -0.106 0.000 0.975 20 N HN 0.086 nan 8.380 nan 0.000 0.451 21 Q N -0.569 118.969 119.800 -0.436 0.000 3.214 21 Q HA 0.152 4.492 4.340 0.000 0.000 0.277 21 Q C -2.121 173.333 176.000 -0.911 0.000 0.737 21 Q CA -0.827 54.490 55.803 -0.810 0.000 0.971 21 Q CB 1.415 29.870 28.738 -0.471 0.000 1.528 21 Q HN 0.155 nan 8.270 nan 0.000 0.375 22 P HA -0.113 nan 4.420 nan 0.000 0.228 22 P C 0.768 178.007 177.300 -0.103 0.000 1.151 22 P CA 0.890 63.804 63.100 -0.311 0.000 0.770 22 P CB -0.198 31.431 31.700 -0.118 0.000 0.786 23 W N -2.194 119.208 121.300 0.170 0.000 3.139 23 W HA 0.311 4.971 4.660 -0.000 0.000 0.260 23 W C 0.487 177.105 176.519 0.165 0.000 1.312 23 W CA -1.098 56.329 57.345 0.137 0.000 1.606 23 W CB -1.679 27.834 29.460 0.089 0.000 1.118 23 W HN -0.269 nan 8.180 nan 0.000 0.675 24 F N 3.002 122.954 119.950 0.003 0.000 2.578 24 F HA 0.388 4.915 4.527 0.000 0.000 0.381 24 F C 0.480 176.393 175.800 0.188 0.000 1.069 24 F CA -0.554 57.514 58.000 0.113 0.000 1.231 24 F CB 0.461 39.459 39.000 -0.002 0.000 1.086 24 F HN -0.002 nan 8.300 nan 0.000 0.564 25 A N 5.301 127.838 122.820 -0.472 0.000 2.330 25 A HA 0.810 5.130 4.320 0.000 0.000 0.327 25 A C -0.972 176.369 177.584 -0.406 0.000 1.155 25 A CA -0.360 51.552 52.037 -0.210 0.000 0.803 25 A CB 0.828 19.782 19.000 -0.077 0.000 1.208 25 A HN 1.091 nan 8.150 nan 0.000 0.477 26 A N 2.871 125.805 122.820 0.189 0.000 2.256 26 A HA 0.659 4.979 4.320 0.000 0.000 0.317 26 A C -0.491 177.346 177.584 0.421 0.000 1.318 26 A CA -0.298 52.049 52.037 0.517 0.000 0.894 26 A CB -0.134 19.391 19.000 0.876 0.000 1.165 26 A HN 0.713 nan 8.150 nan 0.000 0.525 27 I N 2.653 123.279 120.570 0.093 0.000 2.336 27 I HA 0.390 4.560 4.170 0.000 0.000 0.292 27 I C -0.910 175.144 176.117 -0.105 0.000 0.991 27 I CA -0.344 61.002 61.300 0.077 0.000 1.227 27 I CB 1.008 39.026 38.000 0.029 0.000 1.366 27 I HN 0.637 nan 8.210 nan 0.000 0.466 28 Y N 4.447 124.870 120.300 0.204 0.000 2.524 28 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 28 Y C 0.152 176.129 175.900 0.128 0.000 1.012 28 Y CA -0.885 57.321 58.100 0.176 0.000 1.068 28 Y CB 1.733 40.331 38.460 0.230 0.000 1.249 28 Y HN 0.412 nan 8.280 nan 0.000 0.468 29 R N 2.789 123.365 120.500 0.127 0.000 2.254 29 R HA 0.325 4.665 4.340 0.000 0.000 0.318 29 R C -0.238 175.797 176.300 -0.442 0.000 1.031 29 R CA -0.768 55.173 56.100 -0.264 0.000 0.905 29 R CB 0.743 30.814 30.300 -0.382 0.000 1.050 29 R HN 0.745 nan 8.270 nan 0.000 0.456 30 R N 3.269 123.482 120.500 -0.479 0.000 2.459 30 R HA 0.232 4.572 4.340 0.000 0.000 0.281 30 R C -1.136 174.770 176.300 -0.656 0.000 1.050 30 R CA -0.247 55.592 56.100 -0.436 0.000 1.055 30 R CB 0.985 31.156 30.300 -0.215 0.000 1.045 30 R HN 0.686 nan 8.270 nan 0.000 0.495 31 H N 0.591 119.612 119.070 -0.083 0.000 2.865 31 H HA 0.373 4.929 4.556 0.000 0.000 0.372 31 H C -0.581 174.712 175.328 -0.059 0.000 1.173 31 H CA -1.078 54.918 56.048 -0.086 0.000 1.147 31 H CB 1.506 31.223 29.762 -0.074 0.000 1.805 31 H HN 0.491 nan 8.280 nan 0.000 0.553 32 R N 0.668 121.218 120.500 0.084 0.000 2.583 32 R HA 0.194 4.534 4.340 0.000 0.000 0.274 32 R C 0.813 177.136 176.300 0.039 0.000 0.998 32 R CA 1.403 57.525 56.100 0.036 0.000 1.081 32 R CB 0.015 30.328 30.300 0.021 0.000 0.940 32 R HN 1.046 nan 8.270 nan 0.000 0.413 33 G N 0.781 109.592 108.800 0.019 0.000 2.284 33 G HA2 -0.270 3.690 3.960 0.000 0.000 0.230 33 G HA3 -0.270 3.690 3.960 0.000 0.000 0.230 33 G C 0.817 175.726 174.900 0.015 0.000 1.021 33 G CA 0.043 45.151 45.100 0.015 0.000 0.619 33 G HN 1.286 nan 8.290 nan 0.000 0.510 34 G N -1.060 107.755 108.800 0.024 0.000 2.176 34 G HA2 0.145 4.105 3.960 0.000 0.000 0.232 34 G HA3 0.145 4.105 3.960 0.000 0.000 0.232 34 G C 0.751 175.668 174.900 0.028 0.000 0.986 34 G CA 1.346 46.453 45.100 0.011 0.000 0.643 34 G HN 2.397 nan 8.290 nan 0.000 0.522 35 S N -0.634 115.111 115.700 0.075 0.000 2.600 35 S HA 0.736 5.206 4.470 0.000 0.000 0.265 35 S C 0.289 174.993 174.600 0.172 0.000 1.325 35 S CA 0.164 58.433 58.200 0.115 0.000 1.002 35 S CB 2.134 65.407 63.200 0.122 0.000 0.921 35 S HN 1.855 nan 8.310 nan 0.000 0.554 36 V N -1.267 118.747 119.914 0.167 0.000 2.760 36 V HA 0.851 4.971 4.120 0.000 0.000 0.309 36 V C -0.362 175.921 176.094 0.315 0.000 1.077 36 V CA -0.631 61.755 62.300 0.143 0.000 0.910 36 V CB 1.218 33.053 31.823 0.021 0.000 1.008 36 V HN 1.162 nan 8.190 nan 0.000 0.424 37 T N 1.120 115.890 114.554 0.359 0.000 2.829 37 T HA 0.608 4.958 4.350 0.000 0.000 0.280 37 T C -0.809 174.110 174.700 0.364 0.000 0.999 37 T CA -0.471 61.852 62.100 0.372 0.000 0.983 37 T CB 1.531 70.595 68.868 0.327 0.000 0.968 37 T HN 0.894 nan 8.240 nan 0.000 0.446 38 Y N 2.907 123.300 120.300 0.155 0.000 2.442 38 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 38 Y C 0.589 176.506 175.900 0.029 0.000 1.129 38 Y CA -0.148 57.856 58.100 -0.160 0.000 1.365 38 Y CB 0.536 38.899 38.460 -0.162 0.000 1.233 38 Y HN 0.551 nan 8.280 nan 0.000 0.529 39 V N 3.629 123.181 119.914 -0.604 0.000 2.735 39 V HA 0.094 4.214 4.120 0.000 0.000 0.234 39 V C 0.185 175.948 176.094 -0.552 0.000 1.121 39 V CA 0.569 62.651 62.300 -0.363 0.000 1.160 39 V CB 0.394 32.132 31.823 -0.143 0.000 0.908 39 V HN 0.819 nan 8.190 nan 0.000 0.495 40 c N -1.476 116.649 118.600 -0.792 0.000 3.332 40 c HA 0.729 5.299 4.570 0.000 0.000 0.329 40 c C 0.574 174.464 174.090 -0.334 0.000 1.434 40 c CA -0.591 55.451 56.329 -0.478 0.000 1.314 40 c CB 1.030 43.317 42.510 -0.372 0.000 1.664 40 c HN 0.575 nan 8.230 nan 0.000 0.457 41 G N -0.315 108.478 108.800 -0.011 0.000 2.535 41 G HA2 0.726 4.686 3.960 0.000 0.000 0.303 41 G HA3 0.726 4.686 3.960 0.000 0.000 0.303 41 G C -0.165 174.642 174.900 -0.155 0.000 1.237 41 G CA 0.369 45.439 45.100 -0.050 0.000 0.986 41 G HN 1.368 nan 8.290 nan 0.000 0.494 42 G N -1.904 106.697 108.800 -0.331 0.000 2.619 42 G HA2 0.583 4.543 3.960 0.000 0.000 0.305 42 G HA3 0.583 4.543 3.960 0.000 0.000 0.305 42 G C -1.375 173.475 174.900 -0.083 0.000 1.330 42 G CA -0.273 44.752 45.100 -0.125 0.000 0.789 42 G HN 1.019 nan 8.290 nan 0.000 0.487 43 S N -0.463 115.256 115.700 0.032 0.000 2.572 43 S HA 0.465 4.935 4.470 0.000 0.000 0.274 43 S C -0.884 173.765 174.600 0.082 0.000 1.150 43 S CA -0.569 57.709 58.200 0.130 0.000 0.944 43 S CB 1.705 64.997 63.200 0.154 0.000 1.071 43 S HN 0.655 nan 8.310 nan 0.000 0.479 44 L N 3.933 125.219 121.223 0.105 0.000 2.360 44 L HA 0.259 4.599 4.340 0.000 0.000 0.276 44 L C 0.119 176.973 176.870 -0.027 0.000 1.121 44 L CA -0.180 54.664 54.840 0.007 0.000 0.845 44 L CB 0.829 42.879 42.059 -0.016 0.000 1.143 44 L HN 0.766 nan 8.230 nan 0.000 0.452 45 M N 2.417 121.992 119.600 -0.041 0.000 2.567 45 M HA 0.108 4.588 4.480 0.000 0.000 0.261 45 M C 0.548 176.792 176.300 -0.094 0.000 1.180 45 M CA 0.445 55.716 55.300 -0.048 0.000 1.143 45 M CB -0.266 32.339 32.600 0.007 0.000 1.319 45 M HN 0.695 nan 8.290 nan 0.000 0.490 46 S N -2.022 113.607 115.700 -0.119 0.000 2.595 46 S HA 0.457 4.927 4.470 0.000 0.000 0.270 46 S C -2.618 171.860 174.600 -0.202 0.000 1.145 46 S CA -0.885 57.245 58.200 -0.117 0.000 0.825 46 S CB 1.058 64.299 63.200 0.069 0.000 1.107 46 S HN -0.156 nan 8.310 nan 0.000 0.461 47 P HA -0.038 nan 4.420 nan 0.000 0.218 47 P C 0.742 177.954 177.300 -0.147 0.000 1.152 47 P CA 1.547 64.595 63.100 -0.087 0.000 0.857 47 P CB -0.155 31.608 31.700 0.106 0.000 0.787 48 c N -5.322 113.191 118.600 -0.145 0.000 3.243 48 c HA 0.313 4.883 4.570 0.000 0.000 0.286 48 c C 0.039 173.772 174.090 -0.596 0.000 1.373 48 c CA -0.684 55.426 56.329 -0.364 0.000 1.749 48 c CB -1.379 40.896 42.510 -0.391 0.000 2.313 48 c HN 0.186 nan 8.230 nan 0.000 0.644 49 W N 0.272 121.461 121.300 -0.185 0.000 2.781 49 W HA 0.638 5.298 4.660 -0.000 0.000 0.333 49 W C -0.747 175.677 176.519 -0.158 0.000 1.047 49 W CA -0.492 56.758 57.345 -0.159 0.000 1.236 49 W CB 1.155 30.535 29.460 -0.133 0.000 1.394 49 W HN -0.290 nan 8.180 nan 0.000 0.466 50 V N 5.106 125.066 119.914 0.077 0.000 2.667 50 V HA 0.530 4.650 4.120 0.000 0.000 0.308 50 V C -0.489 175.664 176.094 0.099 0.000 1.048 50 V CA -1.161 61.163 62.300 0.040 0.000 0.928 50 V CB 1.969 33.773 31.823 -0.031 0.000 1.004 50 V HN 0.509 nan 8.190 nan 0.000 0.444 51 I N 2.354 122.975 120.570 0.085 0.000 2.569 51 I HA 0.732 4.902 4.170 0.000 0.000 0.296 51 I C -0.043 176.133 176.117 0.098 0.000 1.028 51 I CA 0.377 61.742 61.300 0.107 0.000 1.082 51 I CB 2.135 40.196 38.000 0.101 0.000 1.264 51 I HN 0.800 nan 8.210 nan 0.000 0.429 52 S N 4.197 119.971 115.700 0.124 0.000 3.003 52 S HA 0.849 5.319 4.470 0.000 0.000 0.313 52 S C -1.604 173.070 174.600 0.124 0.000 1.230 52 S CA -0.106 58.173 58.200 0.132 0.000 0.977 52 S CB 1.270 64.596 63.200 0.209 0.000 1.340 52 S HN 0.776 nan 8.310 nan 0.000 0.608 53 A N 0.803 123.693 122.820 0.117 0.000 2.350 53 A HA 0.611 4.931 4.320 0.000 0.000 0.324 53 A C 0.819 178.436 177.584 0.054 0.000 1.118 53 A CA 0.108 52.179 52.037 0.057 0.000 0.783 53 A CB 0.963 19.991 19.000 0.046 0.000 1.236 53 A HN 0.908 nan 8.150 nan 0.000 0.457 54 T N -0.713 113.832 114.554 -0.015 0.000 2.995 54 T HA -0.110 4.240 4.350 0.000 0.000 0.269 54 T C 1.513 176.026 174.700 -0.311 0.000 1.091 54 T CA 1.641 63.681 62.100 -0.101 0.000 1.128 54 T CB -0.466 68.250 68.868 -0.253 0.000 0.891 54 T HN 0.806 nan 8.240 nan 0.000 0.492 55 H N 0.645 119.451 119.070 -0.440 0.000 2.387 55 H HA -0.121 4.436 4.556 0.000 0.000 0.299 55 H C 1.720 176.822 175.328 -0.377 0.000 1.099 55 H CA 1.469 57.262 56.048 -0.425 0.000 1.315 55 H CB -0.324 29.227 29.762 -0.353 0.000 1.380 55 H HN 0.409 nan 8.280 nan 0.000 0.513 56 c N 0.327 118.571 118.600 -0.594 0.000 2.403 56 c HA -0.172 4.398 4.570 0.000 0.000 0.282 56 c C 2.077 175.609 174.090 -0.930 0.000 1.297 56 c CA 0.968 56.730 56.329 -0.945 0.000 1.785 56 c CB -1.425 40.177 42.510 -1.514 0.000 1.963 56 c HN 0.521 nan 8.230 nan 0.000 0.507 57 F N -1.531 118.294 119.950 -0.208 0.000 2.746 57 F HA 0.271 4.798 4.527 0.000 0.000 0.313 57 F C 1.890 177.648 175.800 -0.070 0.000 1.095 57 F CA -0.394 57.532 58.000 -0.124 0.000 1.224 57 F CB -0.657 38.206 39.000 -0.228 0.000 1.060 57 F HN -0.077 nan 8.300 nan 0.000 0.584 58 I N 1.147 121.686 120.570 -0.051 0.000 2.121 58 I HA -0.360 3.810 4.170 0.000 0.000 0.243 58 I C 1.799 177.884 176.117 -0.054 0.000 1.047 58 I CA 1.726 62.980 61.300 -0.077 0.000 1.308 58 I CB -0.913 37.006 38.000 -0.135 0.000 1.015 58 I HN 0.159 nan 8.210 nan 0.000 0.410 59 D N -1.747 118.604 120.400 -0.081 0.000 2.333 59 D HA -0.047 4.593 4.640 0.000 0.000 0.208 59 D C 0.192 176.218 176.300 -0.456 0.000 0.984 59 D CA 0.730 54.591 54.000 -0.232 0.000 0.873 59 D CB 0.163 40.835 40.800 -0.213 0.000 0.935 59 D HN 0.363 nan 8.370 nan 0.000 0.521 60 Y N -0.039 120.338 120.300 0.127 0.000 2.535 60 Y HA 0.242 4.792 4.550 0.000 0.000 0.351 60 Y C -1.947 174.116 175.900 0.272 0.000 1.050 60 Y CA -1.813 56.389 58.100 0.170 0.000 1.168 60 Y CB 1.608 40.153 38.460 0.141 0.000 1.116 60 Y HN -0.129 nan 8.280 nan 0.000 0.654 61 P HA 0.019 nan 4.420 nan 0.000 0.259 61 P C -0.331 177.085 177.300 0.194 0.000 1.480 61 P CA 0.311 63.535 63.100 0.206 0.000 0.842 61 P CB 0.113 31.873 31.700 0.100 0.000 1.513 62 K N 1.272 121.835 120.400 0.271 0.000 2.265 62 K HA 0.150 4.470 4.320 0.000 0.000 0.267 62 K C 1.493 178.241 176.600 0.246 0.000 0.994 62 K CA -0.548 55.849 56.287 0.183 0.000 0.860 62 K CB 1.562 34.140 32.500 0.130 0.000 1.099 62 K HN 0.009 nan 8.250 nan 0.000 0.448 63 K N 2.617 123.104 120.400 0.144 0.000 2.211 63 K HA -0.175 4.145 4.320 0.000 0.000 0.204 63 K C 0.580 177.270 176.600 0.150 0.000 1.047 63 K CA 1.359 57.726 56.287 0.134 0.000 0.935 63 K CB 0.167 32.673 32.500 0.010 0.000 0.728 63 K HN 0.476 nan 8.250 nan 0.000 0.452 64 E N 1.392 121.638 120.200 0.077 0.000 2.338 64 E HA -0.157 4.193 4.350 0.000 0.000 0.197 64 E C 0.800 177.375 176.600 -0.041 0.000 1.007 64 E CA 0.962 57.372 56.400 0.016 0.000 0.849 64 E CB -0.142 29.560 29.700 0.003 0.000 0.774 64 E HN 0.470 nan 8.360 nan 0.000 0.506 65 D N -0.426 119.914 120.400 -0.100 0.000 2.347 65 D HA 0.032 4.672 4.640 0.000 0.000 0.213 65 D C -0.111 175.873 176.300 -0.528 0.000 0.985 65 D CA 0.534 54.305 54.000 -0.382 0.000 0.879 65 D CB 0.081 40.503 40.800 -0.629 0.000 0.919 65 D HN 0.171 nan 8.370 nan 0.000 0.526 66 Y N -0.587 119.700 120.300 -0.021 0.000 2.587 66 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 66 Y C -0.101 175.797 175.900 -0.004 0.000 1.065 66 Y CA -1.075 57.031 58.100 0.010 0.000 1.126 66 Y CB 2.053 40.549 38.460 0.059 0.000 1.279 66 Y HN -0.352 nan 8.280 nan 0.000 0.489 67 I N 1.640 122.343 120.570 0.223 0.000 2.680 67 I HA 0.423 4.593 4.170 0.000 0.000 0.291 67 I C -1.545 174.668 176.117 0.159 0.000 1.244 67 I CA -0.858 60.495 61.300 0.088 0.000 1.042 67 I CB 1.910 39.892 38.000 -0.030 0.000 1.277 67 I HN 0.450 nan 8.210 nan 0.000 0.423 68 V N 5.612 125.587 119.914 0.100 0.000 2.581 68 V HA 0.612 4.732 4.120 0.000 0.000 0.303 68 V C -1.586 174.589 176.094 0.136 0.000 1.041 68 V CA -0.212 62.204 62.300 0.193 0.000 0.907 68 V CB 1.683 33.602 31.823 0.160 0.000 0.994 68 V HN 0.574 nan 8.190 nan 0.000 0.442 69 Y N 4.692 125.213 120.300 0.368 0.000 2.420 69 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 69 Y C -0.169 175.947 175.900 0.361 0.000 1.094 69 Y CA -0.931 57.381 58.100 0.354 0.000 1.126 69 Y CB 1.863 40.510 38.460 0.311 0.000 1.217 69 Y HN 0.509 nan 8.280 nan 0.000 0.462 70 L N 1.158 122.720 121.223 0.565 0.000 2.342 70 L HA 0.641 4.981 4.340 0.000 0.000 0.271 70 L C 0.606 177.698 176.870 0.370 0.000 1.008 70 L CA -0.711 54.391 54.840 0.437 0.000 0.818 70 L CB 1.352 43.674 42.059 0.438 0.000 1.296 70 L HN 0.831 nan 8.230 nan 0.000 0.427 71 G N 1.792 110.767 108.800 0.291 0.000 2.182 71 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 71 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 71 G C 0.218 175.233 174.900 0.192 0.000 1.042 71 G CA 0.302 45.527 45.100 0.208 0.000 0.775 71 G HN 0.633 nan 8.290 nan 0.000 0.501 72 R N -0.412 120.237 120.500 0.249 0.000 2.513 72 R HA 0.625 4.965 4.340 0.000 0.000 0.301 72 R C 1.034 177.507 176.300 0.289 0.000 0.968 72 R CA -0.026 56.208 56.100 0.222 0.000 0.872 72 R CB 1.055 31.476 30.300 0.200 0.000 1.177 72 R HN 0.297 nan 8.270 nan 0.000 0.444 73 S N 3.007 118.836 115.700 0.215 0.000 2.632 73 S HA 0.334 4.804 4.470 0.000 0.000 0.237 73 S C 0.399 175.212 174.600 0.355 0.000 1.037 73 S CA -0.557 57.771 58.200 0.215 0.000 1.009 73 S CB 0.495 63.722 63.200 0.044 0.000 0.974 73 S HN 0.543 nan 8.310 nan 0.000 0.544 74 R N 0.182 120.838 120.500 0.260 0.000 2.778 74 R HA 0.536 4.876 4.340 0.000 0.000 0.277 74 R C 0.220 176.431 176.300 -0.148 0.000 0.977 74 R CA -0.724 55.465 56.100 0.148 0.000 0.950 74 R CB 1.365 31.680 30.300 0.025 0.000 1.165 74 R HN 0.057 nan 8.270 nan 0.000 0.474 75 L N 1.860 122.887 121.223 -0.326 0.000 2.102 75 L HA 0.051 4.391 4.340 0.000 0.000 0.202 75 L C 0.816 177.571 176.870 -0.193 0.000 1.076 75 L CA 2.023 56.523 54.840 -0.567 0.000 0.761 75 L CB -0.053 41.675 42.059 -0.552 0.000 0.921 75 L HN 0.636 nan 8.230 nan 0.000 0.444 76 N N -1.672 116.952 118.700 -0.127 0.000 2.282 76 N HA 0.094 4.834 4.740 0.000 0.000 0.185 76 N C -0.104 175.348 175.510 -0.096 0.000 1.099 76 N CA 0.441 53.444 53.050 -0.078 0.000 0.878 76 N CB 0.402 38.864 38.487 -0.042 0.000 0.993 76 N HN 0.351 nan 8.380 nan 0.000 0.481 77 S N -0.682 114.951 115.700 -0.111 0.000 2.671 77 S HA 0.442 4.912 4.470 0.000 0.000 0.299 77 S C -0.986 173.533 174.600 -0.135 0.000 1.116 77 S CA -1.095 57.043 58.200 -0.103 0.000 0.912 77 S CB 1.328 64.487 63.200 -0.068 0.000 1.130 77 S HN -0.126 nan 8.310 nan 0.000 0.501 78 N N 1.546 120.179 118.700 -0.112 0.000 2.497 78 N HA 0.340 5.080 4.740 0.000 0.000 0.271 78 N C -0.852 174.618 175.510 -0.067 0.000 1.142 78 N CA 0.091 53.075 53.050 -0.110 0.000 0.965 78 N CB 0.896 39.342 38.487 -0.069 0.000 1.077 78 N HN 0.635 nan 8.380 nan 0.000 0.462 79 T N 2.527 117.046 114.554 -0.059 0.000 2.744 79 T HA 0.189 4.539 4.350 0.000 0.000 0.291 79 T C 0.364 175.067 174.700 0.006 0.000 0.957 79 T CA -0.574 61.518 62.100 -0.013 0.000 1.002 79 T CB 0.567 69.444 68.868 0.015 0.000 0.919 79 T HN 0.273 nan 8.240 nan 0.000 0.468 80 Q N 1.368 121.172 119.800 0.007 0.000 2.286 80 Q HA 0.354 4.694 4.340 0.000 0.000 0.290 80 Q C 1.351 177.369 176.000 0.030 0.000 1.049 80 Q CA 0.795 56.606 55.803 0.014 0.000 0.923 80 Q CB 0.412 29.155 28.738 0.007 0.000 1.183 80 Q HN 1.092 nan 8.270 nan 0.000 0.383 81 G N 1.538 110.360 108.800 0.037 0.000 2.175 81 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 81 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 81 G C 0.007 174.958 174.900 0.086 0.000 0.982 81 G CA 0.296 45.428 45.100 0.053 0.000 0.641 81 G HN 0.735 nan 8.290 nan 0.000 0.527 82 E N -0.236 120.022 120.200 0.096 0.000 2.390 82 E HA 0.615 4.965 4.350 0.000 0.000 0.261 82 E C -0.219 176.475 176.600 0.157 0.000 1.076 82 E CA -0.386 56.110 56.400 0.160 0.000 0.905 82 E CB 0.902 30.700 29.700 0.165 0.000 0.984 82 E HN 0.172 nan 8.360 nan 0.000 0.427 83 M N 2.316 122.038 119.600 0.205 0.000 2.321 83 M HA 0.279 4.759 4.480 0.000 0.000 0.315 83 M C -0.915 175.280 176.300 -0.175 0.000 1.052 83 M CA -0.389 54.899 55.300 -0.020 0.000 0.936 83 M CB 2.069 34.672 32.600 0.006 0.000 1.639 83 M HN 0.540 nan 8.290 nan 0.000 0.433 84 K N 3.167 123.259 120.400 -0.512 0.000 2.206 84 K HA 0.670 4.990 4.320 0.000 0.000 0.264 84 K C -1.841 174.275 176.600 -0.807 0.000 0.967 84 K CA -0.271 55.623 56.287 -0.656 0.000 0.844 84 K CB 0.909 33.075 32.500 -0.557 0.000 1.099 84 K HN 0.577 nan 8.250 nan 0.000 0.441 85 F N 2.015 121.829 119.950 -0.226 0.000 2.565 85 F HA 0.294 4.821 4.527 0.000 0.000 0.313 85 F C 0.279 176.001 175.800 -0.129 0.000 1.091 85 F CA -0.972 56.947 58.000 -0.135 0.000 0.915 85 F CB 1.663 40.606 39.000 -0.094 0.000 1.208 85 F HN 0.388 nan 8.300 nan 0.000 0.453 86 E N 1.220 121.459 120.200 0.065 0.000 2.371 86 E HA 0.340 4.690 4.350 0.000 0.000 0.257 86 E C -0.735 175.876 176.600 0.019 0.000 1.134 86 E CA -0.433 55.980 56.400 0.021 0.000 0.919 86 E CB 1.733 31.428 29.700 -0.008 0.000 1.025 86 E HN 0.234 nan 8.360 nan 0.000 0.438 87 V N 2.844 122.755 119.914 -0.005 0.000 2.328 87 V HA 0.052 4.172 4.120 0.000 0.000 0.278 87 V C 1.004 177.047 176.094 -0.085 0.000 1.021 87 V CA -0.298 61.964 62.300 -0.063 0.000 0.838 87 V CB 1.140 32.931 31.823 -0.052 0.000 0.999 87 V HN 0.530 nan 8.190 nan 0.000 0.447 88 E N 3.250 123.364 120.200 -0.143 0.000 2.400 88 E HA 0.116 4.466 4.350 0.000 0.000 0.195 88 E C 0.430 176.957 176.600 -0.122 0.000 1.012 88 E CA 0.328 56.652 56.400 -0.127 0.000 0.875 88 E CB 0.487 30.096 29.700 -0.152 0.000 0.859 88 E HN 0.754 nan 8.360 nan 0.000 0.498 89 N N 0.081 118.688 118.700 -0.156 0.000 2.600 89 N HA 0.140 4.880 4.740 0.000 0.000 0.272 89 N C -2.015 173.422 175.510 -0.121 0.000 1.095 89 N CA -0.371 52.617 53.050 -0.103 0.000 0.993 89 N CB 1.191 39.636 38.487 -0.069 0.000 1.603 89 N HN -0.123 nan 8.380 nan 0.000 0.526 90 L N 5.745 126.900 121.223 -0.112 0.000 2.324 90 L HA 0.579 4.919 4.340 0.000 0.000 0.274 90 L C -1.088 175.703 176.870 -0.131 0.000 1.012 90 L CA -0.739 53.978 54.840 -0.206 0.000 0.859 90 L CB 0.638 42.526 42.059 -0.285 0.000 1.224 90 L HN 0.530 nan 8.230 nan 0.000 0.429 91 I N 4.591 125.116 120.570 -0.076 0.000 2.321 91 I HA 0.528 4.698 4.170 0.000 0.000 0.291 91 I C -1.191 174.942 176.117 0.027 0.000 0.998 91 I CA -0.244 61.040 61.300 -0.027 0.000 1.227 91 I CB 0.821 38.798 38.000 -0.038 0.000 1.368 91 I HN 0.485 nan 8.210 nan 0.000 0.466 92 L N 5.865 127.114 121.223 0.043 0.000 2.387 92 L HA 0.459 4.799 4.340 0.000 0.000 0.266 92 L C -0.138 176.836 176.870 0.173 0.000 1.059 92 L CA -1.046 53.847 54.840 0.089 0.000 0.801 92 L CB 0.981 43.057 42.059 0.028 0.000 1.223 92 L HN 0.641 nan 8.230 nan 0.000 0.456 93 H N 1.101 120.187 119.070 0.027 0.000 2.690 93 H HA 0.053 4.609 4.556 0.000 0.000 0.314 93 H C 0.594 175.969 175.328 0.078 0.000 1.069 93 H CA -0.722 55.309 56.048 -0.028 0.000 1.436 93 H CB 1.046 30.601 29.762 -0.345 0.000 1.462 93 H HN 0.419 nan 8.280 nan 0.000 0.511 94 K N 3.147 123.639 120.400 0.154 0.000 2.103 94 K HA -0.139 4.181 4.320 0.000 0.000 0.207 94 K C -0.012 176.750 176.600 0.271 0.000 1.048 94 K CA 1.262 57.664 56.287 0.193 0.000 0.930 94 K CB 0.076 32.658 32.500 0.137 0.000 0.716 94 K HN 0.650 nan 8.250 nan 0.000 0.444 95 D N 0.254 120.921 120.400 0.445 0.000 2.738 95 D HA 0.013 4.653 4.640 0.000 0.000 0.246 95 D C -0.397 176.006 176.300 0.170 0.000 1.270 95 D CA -0.445 53.723 54.000 0.280 0.000 0.833 95 D CB -0.434 40.515 40.800 0.249 0.000 1.040 95 D HN 0.161 nan 8.370 nan 0.000 0.487 96 Y N 2.543 122.892 120.300 0.083 0.000 2.379 96 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 96 Y C 0.280 176.203 175.900 0.038 0.000 1.238 96 Y CA -0.277 57.824 58.100 0.001 0.000 1.405 96 Y CB 0.757 39.229 38.460 0.021 0.000 1.310 96 Y HN -0.027 nan 8.280 nan 0.000 0.569 97 S N 3.529 118.701 115.700 -0.880 0.000 2.552 97 S HA 0.899 5.369 4.470 0.000 0.000 0.272 97 S C -1.597 172.562 174.600 -0.735 0.000 1.150 97 S CA -0.345 57.488 58.200 -0.612 0.000 0.849 97 S CB 1.048 64.127 63.200 -0.202 0.000 1.113 97 S HN 1.438 nan 8.310 nan 0.000 0.458 98 A N 1.383 123.961 122.820 -0.404 0.000 2.566 98 A HA 0.895 5.215 4.320 0.000 0.000 0.292 98 A C -0.945 176.533 177.584 -0.178 0.000 1.112 98 A CA -0.459 51.428 52.037 -0.251 0.000 0.707 98 A CB 1.302 20.247 19.000 -0.093 0.000 1.302 98 A HN 1.049 nan 8.150 nan 0.000 0.409 99 D N -1.224 119.055 120.400 -0.201 0.000 2.697 99 D HA 0.363 5.003 4.640 0.000 0.000 0.214 99 D C 1.226 177.442 176.300 -0.140 0.000 1.252 99 D CA 0.789 54.691 54.000 -0.163 0.000 1.090 99 D CB -0.659 40.028 40.800 -0.188 0.000 1.203 99 D HN 0.530 nan 8.370 nan 0.000 0.626 100 T N -2.575 111.897 114.554 -0.137 0.000 3.072 100 T HA 0.053 4.403 4.350 0.000 0.000 0.266 100 T C 1.434 176.046 174.700 -0.148 0.000 1.127 100 T CA 0.704 62.740 62.100 -0.105 0.000 1.107 100 T CB -0.160 68.663 68.868 -0.076 0.000 0.910 100 T HN 0.330 nan 8.240 nan 0.000 0.513 101 L N -1.060 119.986 121.223 -0.294 0.000 2.658 101 L HA 0.610 4.950 4.340 0.000 0.000 0.201 101 L C 0.988 177.305 176.870 -0.921 0.000 1.050 101 L CA 0.136 54.714 54.840 -0.436 0.000 0.893 101 L CB 0.086 41.888 42.059 -0.428 0.000 1.503 101 L HN 0.309 nan 8.230 nan 0.000 0.485 102 A N -0.024 122.065 122.820 -1.218 0.000 2.302 102 A HA 0.560 4.880 4.320 0.000 0.000 0.285 102 A C -1.242 175.689 177.584 -1.089 0.000 1.105 102 A CA -0.236 50.603 52.037 -1.997 0.000 0.816 102 A CB 0.222 18.260 19.000 -1.604 0.000 1.067 102 A HN 0.454 nan 8.150 nan 0.000 0.489 103 H N 0.394 118.979 119.070 -0.808 0.000 2.600 103 H HA 0.571 5.127 4.556 0.000 0.000 0.357 103 H C -1.205 174.069 175.328 -0.090 0.000 1.106 103 H CA -0.434 55.411 56.048 -0.337 0.000 1.193 103 H CB 1.373 31.106 29.762 -0.048 0.000 1.594 103 H HN 0.852 nan 8.280 nan 0.000 0.526 104 H N 1.958 120.914 119.070 -0.189 0.000 2.637 104 H HA 0.237 4.793 4.556 0.000 0.000 0.363 104 H C 0.047 175.308 175.328 -0.112 0.000 1.131 104 H CA -0.503 55.488 56.048 -0.095 0.000 1.183 104 H CB 0.816 30.491 29.762 -0.144 0.000 1.637 104 H HN 0.581 nan 8.280 nan 0.000 0.531 105 N N 2.419 120.826 118.700 -0.489 0.000 2.721 105 N HA -0.226 4.514 4.740 0.000 0.000 0.249 105 N C -0.926 174.474 175.510 -0.184 0.000 1.072 105 N CA 1.153 53.937 53.050 -0.444 0.000 0.710 105 N CB -0.957 37.066 38.487 -0.774 0.000 0.993 105 N HN 0.673 nan 8.380 nan 0.000 0.547 106 D N 1.026 121.427 120.400 0.003 0.000 2.498 106 D HA 0.426 5.066 4.640 0.000 0.000 0.229 106 D C 0.039 176.285 176.300 -0.091 0.000 1.188 106 D CA 0.199 54.297 54.000 0.163 0.000 1.028 106 D CB -0.208 40.782 40.800 0.317 0.000 1.087 106 D HN 0.432 nan 8.370 nan 0.000 0.510 107 I N 1.331 121.786 120.570 -0.190 0.000 2.731 107 I HA 0.550 4.720 4.170 0.000 0.000 0.289 107 I C -1.859 174.204 176.117 -0.091 0.000 1.399 107 I CA -0.455 60.676 61.300 -0.281 0.000 1.048 107 I CB 1.524 39.041 38.000 -0.805 0.000 1.345 107 I HN 0.292 nan 8.210 nan 0.000 0.425 108 A N 7.261 130.159 122.820 0.130 0.000 2.572 108 A HA 0.880 5.200 4.320 0.000 0.000 0.295 108 A C -2.111 175.617 177.584 0.239 0.000 1.072 108 A CA -0.506 51.670 52.037 0.232 0.000 0.691 108 A CB 1.918 21.036 19.000 0.196 0.000 1.291 108 A HN 0.597 nan 8.150 nan 0.000 0.404 109 L N 1.023 122.347 121.223 0.169 0.000 2.365 109 L HA 0.627 4.967 4.340 0.000 0.000 0.273 109 L C -1.453 175.474 176.870 0.094 0.000 1.000 109 L CA -0.700 54.232 54.840 0.154 0.000 0.819 109 L CB 1.921 44.026 42.059 0.077 0.000 1.284 109 L HN 0.573 nan 8.230 nan 0.000 0.418 110 L N 3.435 124.705 121.223 0.078 0.000 2.343 110 L HA 0.432 4.772 4.340 0.000 0.000 0.278 110 L C -0.279 176.447 176.870 -0.240 0.000 0.996 110 L CA -0.490 54.278 54.840 -0.120 0.000 0.831 110 L CB 1.449 43.392 42.059 -0.193 0.000 1.232 110 L HN 0.296 nan 8.230 nan 0.000 0.413 111 K N 4.691 124.776 120.400 -0.525 0.000 2.312 111 K HA 0.617 4.937 4.320 0.000 0.000 0.287 111 K C -0.628 175.639 176.600 -0.554 0.000 1.062 111 K CA -0.069 55.606 56.287 -1.021 0.000 0.934 111 K CB 0.341 32.133 32.500 -1.180 0.000 1.027 111 K HN 0.580 nan 8.250 nan 0.000 0.478 112 I N 0.564 120.819 120.570 -0.525 0.000 2.648 112 I HA 0.676 4.846 4.170 0.000 0.000 0.304 112 I C -0.546 175.446 176.117 -0.209 0.000 1.009 112 I CA -0.984 60.120 61.300 -0.325 0.000 1.114 112 I CB 1.985 39.711 38.000 -0.457 0.000 1.293 112 I HN 0.571 nan 8.210 nan 0.000 0.449 113 R N 3.189 123.710 120.500 0.035 0.000 2.560 113 R HA 0.303 4.643 4.340 0.000 0.000 0.267 113 R C -0.921 175.508 176.300 0.217 0.000 1.150 113 R CA -0.275 55.894 56.100 0.114 0.000 0.997 113 R CB 2.115 32.407 30.300 -0.013 0.000 1.250 113 R HN 1.080 nan 8.270 nan 0.000 0.433 114 S N 2.266 118.099 115.700 0.221 0.000 2.606 114 S HA 0.061 4.531 4.470 0.000 0.000 0.257 114 S C 1.245 175.823 174.600 -0.036 0.000 1.327 114 S CA -0.180 58.007 58.200 -0.022 0.000 0.984 114 S CB 1.080 64.195 63.200 -0.141 0.000 0.941 114 S HN 0.782 nan 8.310 nan 0.000 0.576 115 K N 0.435 120.785 120.400 -0.082 0.000 2.147 115 K HA -0.166 4.154 4.320 0.000 0.000 0.205 115 K C 1.364 177.939 176.600 -0.041 0.000 1.049 115 K CA 1.706 57.958 56.287 -0.058 0.000 0.936 115 K CB -0.594 31.866 32.500 -0.067 0.000 0.722 115 K HN 0.781 nan 8.250 nan 0.000 0.446 116 E N 0.718 120.890 120.200 -0.046 0.000 2.463 116 E HA -0.043 4.307 4.350 0.000 0.000 0.201 116 E C 0.924 177.519 176.600 -0.007 0.000 1.045 116 E CA 0.435 56.819 56.400 -0.026 0.000 0.872 116 E CB -0.373 29.309 29.700 -0.029 0.000 0.797 116 E HN 0.609 nan 8.360 nan 0.000 0.538 117 G N 1.864 110.662 108.800 -0.002 0.000 2.160 117 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 117 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 117 G C 0.007 174.923 174.900 0.027 0.000 1.008 117 G CA 0.584 45.688 45.100 0.008 0.000 0.724 117 G HN 0.388 nan 8.290 nan 0.000 0.514 118 R N -1.567 118.967 120.500 0.056 0.000 2.902 118 R HA 0.840 5.180 4.340 0.000 0.000 0.258 118 R C 0.313 176.717 176.300 0.174 0.000 1.071 118 R CA -0.631 55.523 56.100 0.090 0.000 1.024 118 R CB 0.677 31.028 30.300 0.085 0.000 1.184 118 R HN 0.131 nan 8.270 nan 0.000 0.492 119 c N 0.229 118.915 118.600 0.144 0.000 2.517 119 c HA 0.672 5.242 4.570 0.000 0.000 0.357 119 c C 1.102 175.348 174.090 0.261 0.000 1.485 119 c CA -0.337 56.061 56.329 0.115 0.000 2.148 119 c CB 0.913 43.425 42.510 0.003 0.000 2.019 119 c HN 0.907 nan 8.230 nan 0.000 0.576 120 A N 0.927 123.796 122.820 0.082 0.000 2.466 120 A HA 0.447 4.767 4.320 0.000 0.000 0.238 120 A C -0.138 177.689 177.584 0.405 0.000 1.074 120 A CA 0.260 52.459 52.037 0.271 0.000 0.774 120 A CB 0.034 19.071 19.000 0.061 0.000 1.015 120 A HN 0.855 nan 8.150 nan 0.000 0.498 121 Q N 1.039 121.076 119.800 0.396 0.000 2.345 121 Q HA 0.596 4.936 4.340 0.000 0.000 0.275 121 Q C -3.057 172.948 176.000 0.007 0.000 1.063 121 Q CA -2.190 53.717 55.803 0.173 0.000 0.819 121 Q CB 2.088 30.875 28.738 0.082 0.000 1.356 121 Q HN 0.505 nan 8.270 nan 0.000 0.418 122 P HA 0.097 nan 4.420 nan 0.000 0.271 122 P C -0.651 176.573 177.300 -0.127 0.000 1.218 122 P CA 0.203 63.026 63.100 -0.461 0.000 0.780 122 P CB 1.220 32.382 31.700 -0.897 0.000 0.901 123 S N 0.798 116.490 115.700 -0.012 0.000 2.683 123 S HA 0.291 4.761 4.470 0.000 0.000 0.269 123 S C 0.976 175.606 174.600 0.050 0.000 1.165 123 S CA -0.954 57.257 58.200 0.018 0.000 0.840 123 S CB 0.950 64.173 63.200 0.039 0.000 1.169 123 S HN 0.491 nan 8.310 nan 0.000 0.490 124 R N -0.105 120.418 120.500 0.040 0.000 2.193 124 R HA -0.012 4.328 4.340 0.000 0.000 0.229 124 R C 1.450 177.775 176.300 0.041 0.000 1.110 124 R CA 1.803 57.927 56.100 0.039 0.000 0.988 124 R CB -1.163 29.151 30.300 0.024 0.000 0.871 124 R HN 0.802 nan 8.270 nan 0.000 0.458 125 T N -2.024 112.565 114.554 0.059 0.000 3.054 125 T HA 0.368 4.718 4.350 0.000 0.000 0.255 125 T C 0.583 175.351 174.700 0.115 0.000 1.035 125 T CA -0.431 61.707 62.100 0.063 0.000 0.941 125 T CB 0.147 69.054 68.868 0.065 0.000 1.026 125 T HN 0.127 nan 8.240 nan 0.000 0.533 126 I N 1.399 122.071 120.570 0.170 0.000 2.500 126 I HA 0.627 4.797 4.170 0.000 0.000 0.286 126 I C -1.039 175.340 176.117 0.437 0.000 1.063 126 I CA -0.828 60.642 61.300 0.284 0.000 1.062 126 I CB 2.056 40.246 38.000 0.317 0.000 1.223 126 I HN 0.049 nan 8.210 nan 0.000 0.435 127 Q N 3.986 124.075 119.800 0.481 0.000 2.534 127 Q HA 0.557 4.897 4.340 0.000 0.000 0.290 127 Q C -0.972 175.265 176.000 0.395 0.000 0.991 127 Q CA -0.631 55.523 55.803 0.584 0.000 0.783 127 Q CB 2.253 31.292 28.738 0.501 0.000 1.470 127 Q HN 0.716 nan 8.270 nan 0.000 0.406 128 T N -0.366 114.327 114.554 0.232 0.000 2.934 128 T HA 0.784 5.134 4.350 0.000 0.000 0.283 128 T C 0.129 174.866 174.700 0.061 0.000 1.005 128 T CA -0.592 61.518 62.100 0.017 0.000 1.041 128 T CB 0.484 69.233 68.868 -0.198 0.000 1.042 128 T HN 0.448 nan 8.240 nan 0.000 0.505 129 I N -0.640 119.842 120.570 -0.146 0.000 2.793 129 I HA 0.531 4.701 4.170 0.000 0.000 0.313 129 I C 0.119 176.079 176.117 -0.261 0.000 0.998 129 I CA -1.125 59.892 61.300 -0.471 0.000 1.140 129 I CB 0.507 38.028 38.000 -0.800 0.000 1.327 129 I HN 0.686 nan 8.210 nan 0.000 0.491 130 c N 3.387 121.830 118.600 -0.262 0.000 2.463 130 c HA 0.562 5.132 4.570 0.000 0.000 0.380 130 c C 0.439 174.451 174.090 -0.130 0.000 1.264 130 c CA -0.737 55.501 56.329 -0.151 0.000 2.161 130 c CB -0.066 42.369 42.510 -0.125 0.000 2.515 130 c HN 0.555 nan 8.230 nan 0.000 0.565 131 L N 4.923 126.095 121.223 -0.085 0.000 2.350 131 L HA 0.379 4.719 4.340 0.000 0.000 0.275 131 L C -1.522 175.320 176.870 -0.048 0.000 1.099 131 L CA -1.173 53.633 54.840 -0.056 0.000 0.808 131 L CB 0.947 42.983 42.059 -0.038 0.000 1.149 131 L HN 0.514 nan 8.230 nan 0.000 0.442 132 P HA 0.080 nan 4.420 nan 0.000 0.271 132 P C -0.653 176.621 177.300 -0.042 0.000 1.244 132 P CA -0.397 62.686 63.100 -0.028 0.000 0.793 132 P CB 0.731 32.432 31.700 0.002 0.000 0.984 133 S N 0.205 115.873 115.700 -0.054 0.000 2.632 133 S HA 0.293 4.763 4.470 0.000 0.000 0.271 133 S C 0.680 175.198 174.600 -0.136 0.000 1.260 133 S CA -0.579 57.570 58.200 -0.085 0.000 1.010 133 S CB 0.097 63.255 63.200 -0.069 0.000 0.965 133 S HN 0.359 nan 8.310 nan 0.000 0.534 134 M N 3.212 122.665 119.600 -0.246 0.000 2.409 134 M HA -0.051 4.429 4.480 0.000 0.000 0.376 134 M C -0.329 175.666 176.300 -0.508 0.000 1.631 134 M CA 0.911 55.880 55.300 -0.551 0.000 0.987 134 M CB -0.817 31.338 32.600 -0.742 0.000 2.090 134 M HN 0.805 nan 8.290 nan 0.000 0.474 135 Y N -0.516 119.712 120.300 -0.120 0.000 4.929 135 Y HA -0.276 4.274 4.550 0.000 0.000 0.253 135 Y C 0.592 176.486 175.900 -0.010 0.000 0.946 135 Y CA 0.385 58.415 58.100 -0.115 0.000 1.905 135 Y CB -2.639 35.700 38.460 -0.202 0.000 1.400 135 Y HN 0.833 nan 8.280 nan 0.000 0.531 136 N N 2.100 120.844 118.700 0.075 0.000 2.419 136 N HA 0.343 5.083 4.740 0.000 0.000 0.264 136 N C -0.734 174.805 175.510 0.048 0.000 1.031 136 N CA -0.137 52.945 53.050 0.053 0.000 0.951 136 N CB 1.607 40.102 38.487 0.013 0.000 1.101 136 N HN 0.135 nan 8.380 nan 0.000 0.488 137 D N 2.031 122.457 120.400 0.042 0.000 2.374 137 D HA 0.550 5.190 4.640 0.000 0.000 0.239 137 D C -2.156 174.136 176.300 -0.014 0.000 0.991 137 D CA -1.224 52.788 54.000 0.020 0.000 0.960 137 D CB 1.142 41.957 40.800 0.024 0.000 1.284 137 D HN 0.338 nan 8.370 nan 0.000 0.512 138 P HA 0.103 nan 4.420 nan 0.000 0.272 138 P C -0.097 177.164 177.300 -0.066 0.000 1.254 138 P CA -0.368 62.705 63.100 -0.046 0.000 0.795 138 P CB 0.586 32.262 31.700 -0.039 0.000 1.022 139 Q N -0.236 119.496 119.800 -0.112 0.000 2.166 139 Q HA 0.340 4.680 4.340 0.000 0.000 0.226 139 Q C 0.067 175.988 176.000 -0.132 0.000 0.989 139 Q CA -0.650 55.028 55.803 -0.208 0.000 0.966 139 Q CB -0.221 28.285 28.738 -0.387 0.000 1.173 139 Q HN 0.426 nan 8.270 nan 0.000 0.509 140 F N -0.917 119.027 119.950 -0.011 0.000 2.595 140 F HA 0.354 4.881 4.527 0.000 0.000 0.359 140 F C 1.296 177.082 175.800 -0.024 0.000 1.147 140 F CA 0.287 58.278 58.000 -0.016 0.000 1.341 140 F CB -0.523 38.469 39.000 -0.014 0.000 1.104 140 F HN 0.728 nan 8.300 nan 0.000 0.603 141 G N 1.069 110.029 108.800 0.267 0.000 2.268 141 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 141 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 141 G C 0.357 175.294 174.900 0.061 0.000 1.010 141 G CA -0.033 45.162 45.100 0.157 0.000 0.618 141 G HN 0.995 nan 8.290 nan 0.000 0.516 142 T N 2.670 117.247 114.554 0.037 0.000 2.866 142 T HA 0.401 4.751 4.350 0.000 0.000 0.293 142 T C 0.745 175.437 174.700 -0.012 0.000 1.005 142 T CA 0.962 63.061 62.100 -0.001 0.000 1.162 142 T CB 0.977 69.834 68.868 -0.018 0.000 0.968 142 T HN 0.428 nan 8.240 nan 0.000 0.530 143 S N 2.272 117.961 115.700 -0.017 0.000 2.548 143 S HA 0.391 4.861 4.470 0.000 0.000 0.277 143 S C 0.217 174.799 174.600 -0.031 0.000 1.315 143 S CA -0.799 57.385 58.200 -0.027 0.000 1.050 143 S CB 0.192 63.379 63.200 -0.022 0.000 0.918 143 S HN 0.804 nan 8.310 nan 0.000 0.497 144 c N 2.163 120.736 118.600 -0.045 0.000 2.971 144 c HA 0.583 5.153 4.570 0.000 0.000 0.310 144 c C -0.264 173.805 174.090 -0.034 0.000 1.285 144 c CA -1.090 55.211 56.329 -0.047 0.000 1.593 144 c CB 1.569 44.023 42.510 -0.092 0.000 2.076 144 c HN 0.913 nan 8.230 nan 0.000 0.472 145 E N 1.408 121.606 120.200 -0.003 0.000 2.202 145 E HA 0.745 5.095 4.350 0.000 0.000 0.272 145 E C -1.206 175.410 176.600 0.026 0.000 0.951 145 E CA -0.388 56.023 56.400 0.017 0.000 0.813 145 E CB 1.445 31.176 29.700 0.052 0.000 1.151 145 E HN 0.692 nan 8.360 nan 0.000 0.398 146 I N -1.050 119.536 120.570 0.027 0.000 2.530 146 I HA 0.632 4.802 4.170 0.000 0.000 0.297 146 I C -0.317 175.823 176.117 0.038 0.000 1.011 146 I CA -0.737 60.606 61.300 0.070 0.000 1.107 146 I CB 2.226 40.292 38.000 0.110 0.000 1.285 146 I HN 0.556 nan 8.210 nan 0.000 0.436 147 T N 2.238 116.826 114.554 0.056 0.000 2.906 147 T HA 0.934 5.284 4.350 0.000 0.000 0.295 147 T C -0.428 174.201 174.700 -0.119 0.000 1.061 147 T CA -0.112 61.926 62.100 -0.103 0.000 1.000 147 T CB 1.821 70.558 68.868 -0.218 0.000 1.103 147 T HN 1.443 nan 8.240 nan 0.000 0.486 148 G N 0.919 109.496 108.800 -0.372 0.000 2.322 148 G HA2 0.418 4.378 3.960 0.000 0.000 0.295 148 G HA3 0.418 4.378 3.960 0.000 0.000 0.295 148 G C -1.002 173.630 174.900 -0.447 0.000 1.369 148 G CA -0.718 44.203 45.100 -0.298 0.000 0.821 148 G HN 0.539 nan 8.290 nan 0.000 0.536 149 F N 1.601 121.479 119.950 -0.120 0.000 2.645 149 F HA 0.403 4.930 4.527 0.000 0.000 0.300 149 F C 1.761 177.348 175.800 -0.356 0.000 1.115 149 F CA 0.145 57.982 58.000 -0.271 0.000 1.355 149 F CB 0.600 39.248 39.000 -0.587 0.000 1.026 149 F HN 0.618 nan 8.300 nan 0.000 0.536 150 G N 0.268 108.965 108.800 -0.172 0.000 2.621 150 G HA2 0.182 4.142 3.960 0.000 0.000 0.271 150 G HA3 0.182 4.142 3.960 0.000 0.000 0.271 150 G C -0.080 174.732 174.900 -0.146 0.000 1.236 150 G CA -0.737 44.150 45.100 -0.356 0.000 0.958 150 G HN 0.092 nan 8.290 nan 0.000 0.512 151 K N -0.030 120.356 120.400 -0.024 0.000 2.485 151 K HA 0.029 4.349 4.320 0.000 0.000 0.277 151 K C 0.745 177.379 176.600 0.056 0.000 0.990 151 K CA 0.447 56.811 56.287 0.129 0.000 0.994 151 K CB 0.921 33.535 32.500 0.192 0.000 0.906 151 K HN 0.634 nan 8.250 nan 0.000 0.488 152 E N 1.032 121.265 120.200 0.055 0.000 2.472 152 E HA -0.024 4.326 4.350 0.000 0.000 0.196 152 E C -0.160 176.454 176.600 0.024 0.000 1.033 152 E CA 0.020 56.424 56.400 0.008 0.000 0.886 152 E CB 0.174 29.863 29.700 -0.017 0.000 0.944 152 E HN 0.390 nan 8.360 nan 0.000 0.492 153 N N -0.231 118.500 118.700 0.053 0.000 2.369 153 N HA -0.008 4.732 4.740 0.000 0.000 0.287 153 N C 0.528 176.087 175.510 0.082 0.000 1.067 153 N CA -0.090 52.995 53.050 0.058 0.000 0.888 153 N CB 1.712 40.233 38.487 0.055 0.000 1.616 153 N HN -0.110 nan 8.380 nan 0.000 0.482 154 S N 1.059 116.806 115.700 0.078 0.000 2.400 154 S HA -0.264 4.206 4.470 0.000 0.000 0.234 154 S C 1.523 176.185 174.600 0.104 0.000 1.049 154 S CA 2.090 60.344 58.200 0.089 0.000 1.039 154 S CB -1.053 62.190 63.200 0.072 0.000 0.856 154 S HN 0.803 nan 8.310 nan 0.000 0.465 155 T N -1.663 112.950 114.554 0.099 0.000 3.107 155 T HA 0.206 4.556 4.350 0.000 0.000 0.249 155 T C -0.030 174.768 174.700 0.163 0.000 1.096 155 T CA -0.263 61.906 62.100 0.115 0.000 1.012 155 T CB -0.385 68.540 68.868 0.096 0.000 0.977 155 T HN 0.129 nan 8.240 nan 0.000 0.527 156 D N 1.631 122.120 120.400 0.149 0.000 2.382 156 D HA 0.196 4.836 4.640 0.000 0.000 0.240 156 D C 0.821 177.240 176.300 0.199 0.000 1.146 156 D CA -0.347 53.736 54.000 0.139 0.000 0.897 156 D CB 0.648 41.481 40.800 0.055 0.000 1.197 156 D HN 0.421 nan 8.370 nan 0.000 0.432 157 Y N 0.325 120.654 120.300 0.049 0.000 2.343 157 Y HA 0.273 4.823 4.550 0.000 0.000 0.294 157 Y C 0.581 176.461 175.900 -0.033 0.000 1.122 157 Y CA -0.362 57.745 58.100 0.010 0.000 1.173 157 Y CB -0.533 37.927 38.460 0.001 0.000 1.077 157 Y HN 0.101 nan 8.280 nan 0.000 0.542 158 L N 0.181 121.220 121.223 -0.306 0.000 2.399 158 L HA 0.281 4.621 4.340 0.000 0.000 0.265 158 L C -0.611 176.249 176.870 -0.016 0.000 1.089 158 L CA -1.130 53.584 54.840 -0.211 0.000 0.802 158 L CB 0.289 42.190 42.059 -0.264 0.000 1.180 158 L HN 0.061 nan 8.230 nan 0.000 0.454 159 Y N 1.694 121.993 120.300 -0.002 0.000 2.354 159 Y HA 0.425 4.975 4.550 0.000 0.000 0.322 159 Y C -1.747 174.175 175.900 0.036 0.000 1.253 159 Y CA -3.285 54.839 58.100 0.039 0.000 1.272 159 Y CB -0.221 38.276 38.460 0.062 0.000 1.255 159 Y HN 0.442 nan 8.280 nan 0.000 0.500 160 P HA 0.057 nan 4.420 nan 0.000 0.269 160 P C -0.372 177.053 177.300 0.209 0.000 1.209 160 P CA 0.047 63.288 63.100 0.234 0.000 0.776 160 P CB 1.063 32.966 31.700 0.339 0.000 0.876 161 E N -0.100 120.170 120.200 0.116 0.000 2.208 161 E HA -0.121 4.229 4.350 0.000 0.000 0.193 161 E C 0.768 177.444 176.600 0.127 0.000 0.988 161 E CA 1.013 57.445 56.400 0.053 0.000 0.828 161 E CB -0.027 29.659 29.700 -0.023 0.000 0.763 161 E HN 0.436 nan 8.360 nan 0.000 0.478 162 Q N 0.565 120.464 119.800 0.165 0.000 2.312 162 Q HA 0.320 4.660 4.340 0.000 0.000 0.263 162 Q C -1.099 175.043 176.000 0.236 0.000 0.995 162 Q CA -0.874 55.031 55.803 0.170 0.000 0.853 162 Q CB 1.188 29.837 28.738 -0.149 0.000 1.300 162 Q HN 0.063 nan 8.270 nan 0.000 0.448 163 L N 3.120 124.324 121.223 -0.032 0.000 2.543 163 L HA 0.123 4.463 4.340 0.000 0.000 0.285 163 L C -0.860 175.862 176.870 -0.247 0.000 1.236 163 L CA 1.331 55.793 54.840 -0.631 0.000 0.871 163 L CB 0.204 41.790 42.059 -0.788 0.000 1.121 163 L HN 0.676 nan 8.230 nan 0.000 0.501 164 K N 5.843 126.030 120.400 -0.355 0.000 2.400 164 K HA 0.749 5.069 4.320 0.000 0.000 0.246 164 K C -0.988 175.450 176.600 -0.269 0.000 0.995 164 K CA -0.819 55.318 56.287 -0.249 0.000 0.840 164 K CB 2.199 34.537 32.500 -0.270 0.000 1.293 164 K HN 0.734 nan 8.250 nan 0.000 0.445 165 M N -1.161 118.319 119.600 -0.200 0.000 2.520 165 M HA 0.559 5.039 4.480 0.000 0.000 0.283 165 M C -1.146 175.090 176.300 -0.107 0.000 1.237 165 M CA -0.522 54.691 55.300 -0.145 0.000 0.885 165 M CB 2.507 35.031 32.600 -0.127 0.000 1.727 165 M HN 0.521 nan 8.290 nan 0.000 0.468 166 T N 0.779 115.293 114.554 -0.067 0.000 2.696 166 T HA 0.820 5.170 4.350 0.000 0.000 0.291 166 T C -1.684 172.997 174.700 -0.031 0.000 1.095 166 T CA -0.448 61.620 62.100 -0.053 0.000 1.026 166 T CB 2.025 70.863 68.868 -0.049 0.000 1.390 166 T HN 1.060 nan 8.240 nan 0.000 0.513 167 V N 1.175 121.070 119.914 -0.032 0.000 2.487 167 V HA 0.935 5.055 4.120 0.000 0.000 0.298 167 V C -0.384 175.687 176.094 -0.037 0.000 1.028 167 V CA -0.828 61.454 62.300 -0.030 0.000 0.860 167 V CB 0.675 32.480 31.823 -0.030 0.000 0.991 167 V HN 0.817 nan 8.190 nan 0.000 0.427 168 V N 1.511 121.399 119.914 -0.044 0.000 3.001 168 V HA 0.727 4.847 4.120 0.000 0.000 0.314 168 V C -0.407 175.647 176.094 -0.067 0.000 1.099 168 V CA -1.050 61.216 62.300 -0.055 0.000 0.989 168 V CB 1.934 33.737 31.823 -0.033 0.000 1.040 168 V HN 0.916 nan 8.190 nan 0.000 0.434 169 K N 1.982 122.337 120.400 -0.075 0.000 2.138 169 K HA 0.620 4.940 4.320 0.000 0.000 0.263 169 K C -1.124 175.452 176.600 -0.040 0.000 0.965 169 K CA -0.915 55.338 56.287 -0.057 0.000 0.868 169 K CB 1.624 34.089 32.500 -0.058 0.000 1.083 169 K HN 0.508 nan 8.250 nan 0.000 0.443 170 L N 3.766 124.979 121.223 -0.017 0.000 2.499 170 L HA 0.140 4.480 4.340 0.000 0.000 0.273 170 L C 0.081 176.990 176.870 0.066 0.000 1.195 170 L CA 0.731 55.580 54.840 0.016 0.000 0.882 170 L CB -0.130 41.943 42.059 0.023 0.000 1.133 170 L HN 0.469 nan 8.230 nan 0.000 0.483 171 I N 1.822 122.441 120.570 0.082 0.000 2.577 171 I HA 0.450 4.620 4.170 0.000 0.000 0.305 171 I C 0.546 176.741 176.117 0.129 0.000 0.986 171 I CA -0.492 60.864 61.300 0.093 0.000 1.189 171 I CB 1.868 39.944 38.000 0.125 0.000 1.355 171 I HN 0.722 nan 8.210 nan 0.000 0.476 172 S N 1.425 117.201 115.700 0.126 0.000 2.786 172 S HA 0.444 4.914 4.470 0.000 0.000 0.307 172 S C 0.051 174.709 174.600 0.097 0.000 1.121 172 S CA -0.252 58.057 58.200 0.183 0.000 0.975 172 S CB 2.136 65.513 63.200 0.296 0.000 1.220 172 S HN 0.805 nan 8.310 nan 0.000 0.550 173 H N 0.042 119.123 119.070 0.019 0.000 2.348 173 H HA 0.271 4.827 4.556 0.000 0.000 0.233 173 H C 2.077 177.401 175.328 -0.007 0.000 0.889 173 H CA 0.763 56.824 56.048 0.021 0.000 1.034 173 H CB -0.184 29.591 29.762 0.022 0.000 1.393 173 H HN 0.694 nan 8.280 nan 0.000 0.422 174 R N 0.743 121.283 120.500 0.067 0.000 2.162 174 R HA -0.240 4.100 4.340 0.000 0.000 0.245 174 R C 1.957 178.181 176.300 -0.126 0.000 1.129 174 R CA 2.461 58.551 56.100 -0.016 0.000 0.940 174 R CB -0.736 29.583 30.300 0.030 0.000 0.875 174 R HN 0.526 nan 8.270 nan 0.000 0.437 175 E N -0.142 119.945 120.200 -0.189 0.000 2.170 175 E HA -0.092 4.258 4.350 0.000 0.000 0.191 175 E C 1.796 178.027 176.600 -0.614 0.000 0.981 175 E CA 0.779 56.935 56.400 -0.406 0.000 0.830 175 E CB 0.065 29.503 29.700 -0.437 0.000 0.775 175 E HN 0.480 nan 8.360 nan 0.000 0.470 176 c N 1.718 120.117 118.600 -0.335 0.000 2.448 176 c HA -0.005 4.565 4.570 0.000 0.000 0.280 176 c C 2.106 176.170 174.090 -0.044 0.000 1.398 176 c CA 0.891 57.145 56.329 -0.125 0.000 1.774 176 c CB -0.719 41.841 42.510 0.083 0.000 1.888 176 c HN 0.476 nan 8.230 nan 0.000 0.519 177 Q N 0.077 119.791 119.800 -0.143 0.000 2.217 177 Q HA 0.210 4.550 4.340 0.000 0.000 0.226 177 Q C -0.111 175.833 176.000 -0.094 0.000 0.875 177 Q CA 0.036 55.783 55.803 -0.093 0.000 0.974 177 Q CB -0.149 28.499 28.738 -0.150 0.000 1.079 177 Q HN 0.666 nan 8.270 nan 0.000 0.463 178 Q N 1.576 121.276 119.800 -0.166 0.000 2.293 178 Q HA 0.136 4.476 4.340 0.000 0.000 0.251 178 Q C -1.631 174.308 176.000 -0.102 0.000 0.930 178 Q CA -2.198 53.508 55.803 -0.163 0.000 0.893 178 Q CB 1.084 29.602 28.738 -0.366 0.000 1.215 178 Q HN 0.043 nan 8.270 nan 0.000 0.425 179 P HA -0.285 nan 4.420 nan 0.000 0.219 179 P C 0.557 177.903 177.300 0.077 0.000 1.158 179 P CA 1.960 65.105 63.100 0.075 0.000 0.895 179 P CB -0.123 31.654 31.700 0.127 0.000 0.792 180 H N -4.883 114.224 119.070 0.063 0.000 2.547 180 H HA 0.046 4.602 4.556 0.000 0.000 0.272 180 H C 1.419 176.726 175.328 -0.035 0.000 0.989 180 H CA 0.201 56.262 56.048 0.021 0.000 1.214 180 H CB -0.747 29.034 29.762 0.032 0.000 1.389 180 H HN 0.149 nan 8.280 nan 0.000 0.577 181 Y N -0.047 119.963 120.300 -0.484 0.000 3.098 181 Y HA 0.070 4.620 4.550 0.000 0.000 0.204 181 Y C 1.238 176.856 175.900 -0.469 0.000 0.896 181 Y CA 0.309 58.096 58.100 -0.522 0.000 1.051 181 Y CB -0.401 37.792 38.460 -0.445 0.000 1.077 181 Y HN 0.025 nan 8.280 nan 0.000 0.463 182 Y N -0.439 119.947 120.300 0.143 0.000 2.430 182 Y HA 0.338 4.888 4.550 0.000 0.000 0.248 182 Y C 1.414 177.360 175.900 0.077 0.000 1.108 182 Y CA -0.059 58.118 58.100 0.129 0.000 1.264 182 Y CB 0.173 38.773 38.460 0.234 0.000 1.172 182 Y HN 0.558 nan 8.280 nan 0.000 0.520 183 G N 0.997 109.890 108.800 0.155 0.000 2.596 183 G HA2 -0.409 3.551 3.960 0.000 0.000 0.304 183 G HA3 -0.409 3.551 3.960 0.000 0.000 0.304 183 G C 1.443 176.381 174.900 0.063 0.000 1.189 183 G CA 1.141 46.287 45.100 0.077 0.000 0.986 183 G HN 0.549 nan 8.290 nan 0.000 0.548 184 S N 0.518 116.241 115.700 0.038 0.000 2.562 184 S HA 0.151 4.621 4.470 0.000 0.000 0.221 184 S C 1.659 176.259 174.600 -0.000 0.000 0.975 184 S CA 1.511 59.713 58.200 0.004 0.000 0.918 184 S CB 0.287 63.475 63.200 -0.019 0.000 0.772 184 S HN 0.549 nan 8.310 nan 0.000 0.531 185 E N 1.559 121.786 120.200 0.045 0.000 2.153 185 E HA 0.031 4.381 4.350 0.000 0.000 0.194 185 E C 0.370 177.032 176.600 0.103 0.000 0.988 185 E CA 0.457 56.859 56.400 0.003 0.000 0.811 185 E CB -0.370 29.336 29.700 0.009 0.000 0.746 185 E HN 0.405 nan 8.360 nan 0.000 0.466 186 V N 2.642 122.666 119.914 0.183 0.000 2.461 186 V HA 0.107 4.227 4.120 0.000 0.000 0.275 186 V C 0.708 176.842 176.094 0.067 0.000 1.047 186 V CA -0.159 62.253 62.300 0.186 0.000 0.955 186 V CB 1.161 33.066 31.823 0.136 0.000 0.988 186 V HN 0.219 nan 8.190 nan 0.000 0.471 187 T N 0.657 115.281 114.554 0.116 0.000 2.910 187 T HA 0.236 4.586 4.350 0.000 0.000 0.279 187 T C 1.419 176.248 174.700 0.214 0.000 0.989 187 T CA 0.204 62.355 62.100 0.085 0.000 0.968 187 T CB 1.362 70.225 68.868 -0.008 0.000 1.135 187 T HN 0.737 nan 8.240 nan 0.000 0.562 188 T N -1.457 113.211 114.554 0.189 0.000 2.962 188 T HA -0.005 4.345 4.350 0.000 0.000 0.270 188 T C 1.249 175.910 174.700 -0.065 0.000 1.088 188 T CA 0.353 62.527 62.100 0.123 0.000 1.127 188 T CB -0.346 68.555 68.868 0.056 0.000 0.883 188 T HN 0.528 nan 8.240 nan 0.000 0.493 189 K N 1.073 121.531 120.400 0.097 0.000 2.522 189 K HA 0.333 4.653 4.320 0.000 0.000 0.194 189 K C 0.325 177.025 176.600 0.166 0.000 1.026 189 K CA 0.153 56.469 56.287 0.048 0.000 1.119 189 K CB -0.284 32.236 32.500 0.034 0.000 0.856 189 K HN 0.562 nan 8.250 nan 0.000 0.513 190 M N 0.832 120.534 119.600 0.170 0.000 2.644 190 M HA 0.454 4.934 4.480 0.000 0.000 0.304 190 M C -0.777 175.627 176.300 0.173 0.000 1.215 190 M CA -1.384 54.032 55.300 0.193 0.000 0.871 190 M CB 2.086 34.822 32.600 0.226 0.000 1.740 190 M HN -0.146 nan 8.290 nan 0.000 0.464 191 L N -0.654 120.668 121.223 0.165 0.000 2.422 191 L HA 0.833 5.173 4.340 0.000 0.000 0.264 191 L C -1.420 175.575 176.870 0.208 0.000 0.984 191 L CA -0.474 54.472 54.840 0.178 0.000 0.819 191 L CB 1.732 43.864 42.059 0.122 0.000 1.330 191 L HN 0.711 nan 8.230 nan 0.000 0.410 192 c N 2.284 120.998 118.600 0.190 0.000 2.341 192 c HA 0.963 5.533 4.570 0.000 0.000 0.338 192 c C 0.621 174.828 174.090 0.196 0.000 1.257 192 c CA -0.131 56.330 56.329 0.219 0.000 1.883 192 c CB 0.332 42.972 42.510 0.218 0.000 2.334 192 c HN 1.074 nan 8.230 nan 0.000 0.524 193 A N 2.202 125.172 122.820 0.250 0.000 2.414 193 A HA 1.004 5.324 4.320 0.000 0.000 0.306 193 A C -0.617 177.065 177.584 0.162 0.000 1.054 193 A CA -0.198 51.897 52.037 0.097 0.000 0.724 193 A CB 1.309 20.208 19.000 -0.169 0.000 1.267 193 A HN 1.583 nan 8.150 nan 0.000 0.418 194 A N 1.066 123.913 122.820 0.045 0.000 2.610 194 A HA 0.657 4.977 4.320 0.000 0.000 0.291 194 A C -1.423 176.061 177.584 -0.167 0.000 1.086 194 A CA -0.461 51.574 52.037 -0.004 0.000 0.677 194 A CB 1.034 20.044 19.000 0.018 0.000 1.278 194 A HN 0.938 nan 8.150 nan 0.000 0.414 195 D N 1.555 121.841 120.400 -0.190 0.000 2.371 195 D HA 0.389 5.029 4.640 0.000 0.000 0.256 195 D C -2.133 173.850 176.300 -0.529 0.000 1.193 195 D CA -1.202 52.651 54.000 -0.245 0.000 0.881 195 D CB 0.940 41.670 40.800 -0.117 0.000 1.143 195 D HN 0.168 nan 8.370 nan 0.000 0.473 196 P HA 0.174 nan 4.420 nan 0.000 0.241 196 P C -1.154 175.966 177.300 -0.300 0.000 1.780 196 P CA -0.332 62.505 63.100 -0.439 0.000 1.111 196 P CB 0.350 31.895 31.700 -0.258 0.000 1.852 197 Q N 1.501 121.108 119.800 -0.322 0.000 2.426 197 Q HA 0.260 4.600 4.340 0.000 0.000 0.278 197 Q C -1.381 174.539 176.000 -0.133 0.000 1.007 197 Q CA -0.288 55.132 55.803 -0.639 0.000 0.850 197 Q CB 1.874 30.071 28.738 -0.901 0.000 1.427 197 Q HN 0.403 nan 8.270 nan 0.000 0.391 198 W N 1.701 122.995 121.300 -0.011 0.000 1.177 198 W HA 0.327 4.987 4.660 0.000 0.000 0.309 198 W C 0.730 177.241 176.519 -0.014 0.000 0.863 198 W CA -0.192 57.144 57.345 -0.016 0.000 1.725 198 W CB 0.978 30.421 29.460 -0.030 0.000 1.770 198 W HN 0.419 nan 8.180 nan 0.000 0.479 199 K N -0.584 119.892 120.400 0.126 0.000 2.365 199 K HA 0.232 4.552 4.320 0.000 0.000 0.195 199 K C 0.734 177.368 176.600 0.056 0.000 1.079 199 K CA 0.340 56.677 56.287 0.083 0.000 0.979 199 K CB 1.010 33.536 32.500 0.043 0.000 0.929 199 K HN 0.007 nan 8.250 nan 0.000 0.523 200 T N 0.722 115.301 114.554 0.042 0.000 2.912 200 T HA 0.460 4.810 4.350 0.000 0.000 0.288 200 T C -1.813 172.919 174.700 0.053 0.000 1.030 200 T CA -0.396 61.718 62.100 0.024 0.000 1.020 200 T CB 1.422 70.283 68.868 -0.011 0.000 1.056 200 T HN 0.043 nan 8.240 nan 0.000 0.480 201 D N 0.305 120.737 120.400 0.054 0.000 2.798 201 D HA 0.271 4.911 4.640 0.000 0.000 0.265 201 D C -0.636 175.709 176.300 0.074 0.000 1.223 201 D CA -0.269 53.785 54.000 0.089 0.000 0.743 201 D CB 1.371 42.237 40.800 0.110 0.000 1.276 201 D HN 0.612 nan 8.370 nan 0.000 0.421 202 S N -0.174 115.587 115.700 0.101 0.000 2.600 202 S HA 0.621 5.091 4.470 0.000 0.000 0.265 202 S C 0.306 174.935 174.600 0.049 0.000 1.325 202 S CA -0.411 57.833 58.200 0.074 0.000 1.002 202 S CB 1.259 64.512 63.200 0.088 0.000 0.921 202 S HN 0.679 nan 8.310 nan 0.000 0.554 203 c N 0.049 118.674 118.600 0.042 0.000 3.311 203 c HA 0.479 5.049 4.570 0.000 0.000 0.366 203 c C -0.681 173.450 174.090 0.067 0.000 1.694 203 c CA -0.585 55.777 56.329 0.055 0.000 1.244 203 c CB 1.167 43.712 42.510 0.058 0.000 2.038 203 c HN 1.033 nan 8.230 nan 0.000 0.436 204 Q N 0.307 120.170 119.800 0.105 0.000 2.286 204 Q HA 0.375 4.715 4.340 0.000 0.000 0.290 204 Q C 1.063 177.123 176.000 0.100 0.000 1.049 204 Q CA 1.675 57.570 55.803 0.154 0.000 0.923 204 Q CB 0.339 29.206 28.738 0.215 0.000 1.183 204 Q HN 1.526 nan 8.270 nan 0.000 0.383 205 G N 4.048 112.898 108.800 0.083 0.000 2.217 205 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 205 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 205 G C 0.335 175.218 174.900 -0.027 0.000 0.990 205 G CA 0.265 45.288 45.100 -0.129 0.000 0.627 205 G HN 0.755 nan 8.290 nan 0.000 0.522 206 D N 0.647 121.064 120.400 0.029 0.000 2.349 206 D HA 0.162 4.803 4.640 0.000 0.000 0.215 206 D C 1.617 177.994 176.300 0.128 0.000 1.016 206 D CA 0.950 55.010 54.000 0.100 0.000 0.870 206 D CB 0.281 41.127 40.800 0.077 0.000 0.917 206 D HN 0.525 nan 8.370 nan 0.000 0.524 207 S N -0.448 115.311 115.700 0.098 0.000 2.558 207 S HA 0.208 4.678 4.470 0.000 0.000 0.291 207 S C 1.503 176.142 174.600 0.064 0.000 1.306 207 S CA 1.052 59.307 58.200 0.092 0.000 1.056 207 S CB 0.553 63.828 63.200 0.125 0.000 0.836 207 S HN 0.465 nan 8.310 nan 0.000 0.504 208 G N 2.968 111.812 108.800 0.074 0.000 2.217 208 G HA2 -0.157 3.803 3.960 0.000 0.000 0.246 208 G HA3 -0.157 3.803 3.960 0.000 0.000 0.246 208 G C 0.606 175.569 174.900 0.104 0.000 0.990 208 G CA 0.256 45.391 45.100 0.058 0.000 0.627 208 G HN 1.378 nan 8.290 nan 0.000 0.522 209 G N 0.328 109.232 108.800 0.174 0.000 2.535 209 G HA2 0.700 4.660 3.960 0.000 0.000 0.303 209 G HA3 0.700 4.660 3.960 0.000 0.000 0.303 209 G C -2.429 172.633 174.900 0.270 0.000 1.237 209 G CA -0.666 44.591 45.100 0.262 0.000 0.986 209 G HN 0.264 nan 8.290 nan 0.000 0.494 210 P HA 0.214 nan 4.420 nan 0.000 0.279 210 P C -0.748 176.677 177.300 0.210 0.000 1.239 210 P CA -0.440 62.824 63.100 0.273 0.000 0.789 210 P CB 1.575 33.514 31.700 0.397 0.000 0.933 211 L N 4.805 126.096 121.223 0.113 0.000 2.318 211 L HA 0.391 4.731 4.340 0.000 0.000 0.277 211 L C -1.358 175.494 176.870 -0.030 0.000 1.008 211 L CA -0.758 54.064 54.840 -0.030 0.000 0.846 211 L CB 1.226 43.124 42.059 -0.268 0.000 1.220 211 L HN 0.049 nan 8.230 nan 0.000 0.423 212 V N 4.828 124.744 119.914 0.003 0.000 2.417 212 V HA 0.540 4.660 4.120 0.000 0.000 0.291 212 V C -0.085 175.998 176.094 -0.019 0.000 1.024 212 V CA -0.358 61.939 62.300 -0.005 0.000 0.861 212 V CB 1.657 33.536 31.823 0.094 0.000 0.985 212 V HN 0.894 nan 8.190 nan 0.000 0.436 213 c N 2.361 120.933 118.600 -0.047 0.000 2.994 213 c HA 0.626 5.196 4.570 0.000 0.000 0.304 213 c C 0.481 174.547 174.090 -0.040 0.000 1.273 213 c CA -0.929 55.377 56.329 -0.038 0.000 1.537 213 c CB 1.859 44.340 42.510 -0.047 0.000 2.001 213 c HN 0.758 nan 8.230 nan 0.000 0.471 214 S N 1.355 117.040 115.700 -0.026 0.000 2.505 214 S HA 0.628 5.098 4.470 0.000 0.000 0.276 214 S C -0.797 173.784 174.600 -0.031 0.000 1.274 214 S CA -0.153 58.032 58.200 -0.025 0.000 1.053 214 S CB -0.128 63.064 63.200 -0.012 0.000 0.919 214 S HN 0.618 nan 8.310 nan 0.000 0.490 215 L N 4.550 125.752 121.223 -0.035 0.000 2.505 215 L HA 0.308 4.648 4.340 0.000 0.000 0.266 215 L C -0.545 176.306 176.870 -0.031 0.000 0.954 215 L CA -0.417 54.403 54.840 -0.034 0.000 0.852 215 L CB 1.660 43.697 42.059 -0.036 0.000 1.282 215 L HN 0.852 nan 8.230 nan 0.000 0.403 216 Q N 2.778 122.562 119.800 -0.027 0.000 2.461 216 Q HA -0.206 4.134 4.340 0.000 0.000 0.273 216 Q C 0.801 176.789 176.000 -0.020 0.000 1.163 216 Q CA 1.442 57.231 55.803 -0.024 0.000 0.929 216 Q CB -1.274 27.449 28.738 -0.025 0.000 1.334 216 Q HN 1.171 nan 8.270 nan 0.000 0.499 217 G N -0.649 108.140 108.800 -0.018 0.000 2.249 217 G HA2 -0.354 3.606 3.960 0.000 0.000 0.273 217 G HA3 -0.354 3.606 3.960 0.000 0.000 0.273 217 G C -0.126 174.765 174.900 -0.014 0.000 1.036 217 G CA 0.548 45.641 45.100 -0.012 0.000 0.824 217 G HN 0.281 nan 8.290 nan 0.000 0.504 218 R N -1.054 119.431 120.500 -0.026 0.000 2.750 218 R HA 0.663 5.003 4.340 0.000 0.000 0.281 218 R C 0.481 176.746 176.300 -0.058 0.000 0.972 218 R CA -0.945 55.132 56.100 -0.039 0.000 0.912 218 R CB 0.735 31.006 30.300 -0.050 0.000 1.187 218 R HN 0.164 nan 8.270 nan 0.000 0.464 219 M N 2.898 122.451 119.600 -0.079 0.000 2.220 219 M HA 0.159 4.640 4.480 0.000 0.000 0.343 219 M C -0.371 175.785 176.300 -0.240 0.000 1.470 219 M CA 0.372 55.590 55.300 -0.136 0.000 1.161 219 M CB 0.237 32.758 32.600 -0.131 0.000 1.737 219 M HN 0.709 nan 8.290 nan 0.000 0.464 220 T N 1.409 115.849 114.554 -0.189 0.000 2.876 220 T HA 0.551 4.901 4.350 0.000 0.000 0.289 220 T C -0.482 174.115 174.700 -0.171 0.000 1.014 220 T CA -0.994 60.999 62.100 -0.177 0.000 0.986 220 T CB 2.133 70.940 68.868 -0.102 0.000 1.021 220 T HN 0.485 nan 8.240 nan 0.000 0.458 221 L N 3.030 124.153 121.223 -0.166 0.000 2.433 221 L HA 0.364 4.704 4.340 0.000 0.000 0.284 221 L C 1.123 177.971 176.870 -0.036 0.000 1.120 221 L CA 0.735 55.512 54.840 -0.105 0.000 0.879 221 L CB -0.009 41.995 42.059 -0.092 0.000 1.232 221 L HN 0.966 nan 8.230 nan 0.000 0.454 222 T N 2.848 117.384 114.554 -0.030 0.000 3.044 222 T HA 0.375 4.725 4.350 0.000 0.000 0.255 222 T C 0.513 175.232 174.700 0.032 0.000 1.073 222 T CA 0.582 62.678 62.100 -0.007 0.000 1.125 222 T CB 0.207 69.053 68.868 -0.038 0.000 0.908 222 T HN 0.714 nan 8.240 nan 0.000 0.480 223 G N 0.136 108.957 108.800 0.035 0.000 2.677 223 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 223 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 223 G C -1.829 173.176 174.900 0.176 0.000 1.435 223 G CA -0.771 44.403 45.100 0.122 0.000 0.826 223 G HN 0.230 nan 8.290 nan 0.000 0.491 224 I N 1.147 121.858 120.570 0.234 0.000 2.406 224 I HA 0.254 4.424 4.170 0.000 0.000 0.290 224 I C 0.207 176.474 176.117 0.249 0.000 0.999 224 I CA -1.067 60.358 61.300 0.209 0.000 1.124 224 I CB 2.056 40.119 38.000 0.105 0.000 1.289 224 I HN 0.157 nan 8.210 nan 0.000 0.441 225 V N 5.085 125.147 119.914 0.247 0.000 2.539 225 V HA -0.077 4.043 4.120 0.000 0.000 0.300 225 V C 0.923 177.008 176.094 -0.016 0.000 1.019 225 V CA 0.724 63.046 62.300 0.037 0.000 1.160 225 V CB 0.533 32.410 31.823 0.090 0.000 0.901 225 V HN 0.985 nan 8.190 nan 0.000 0.481 226 S N 4.629 120.237 115.700 -0.152 0.000 3.249 226 S HA 0.361 4.831 4.470 0.000 0.000 0.237 226 S C -0.095 174.577 174.600 0.119 0.000 1.007 226 S CA 0.079 58.326 58.200 0.078 0.000 0.811 226 S CB 0.586 63.881 63.200 0.159 0.000 0.832 226 S HN 0.924 nan 8.310 nan 0.000 0.573 227 W N -0.133 120.986 121.300 -0.301 0.000 3.059 227 W HA 0.611 5.271 4.660 0.000 0.000 0.329 227 W C -0.750 175.583 176.519 -0.310 0.000 1.246 227 W CA -0.598 56.535 57.345 -0.354 0.000 1.190 227 W CB 0.336 29.385 29.460 -0.685 0.000 1.423 227 W HN 0.518 nan 8.180 nan 0.000 0.571 228 G N 1.254 110.106 108.800 0.087 0.000 2.547 228 G HA2 0.444 4.404 3.960 0.000 0.000 0.291 228 G HA3 0.444 4.404 3.960 0.000 0.000 0.291 228 G C -2.188 172.836 174.900 0.206 0.000 1.471 228 G CA -1.384 43.749 45.100 0.055 0.000 0.798 228 G HN 0.624 nan 8.290 nan 0.000 0.504 229 R N 0.661 121.333 120.500 0.287 0.000 2.296 229 R HA 0.551 4.891 4.340 0.000 0.000 0.323 229 R C 1.229 177.603 176.300 0.123 0.000 1.067 229 R CA 1.571 57.805 56.100 0.223 0.000 0.946 229 R CB 0.008 30.498 30.300 0.316 0.000 0.991 229 R HN 2.178 nan 8.270 nan 0.000 0.448 230 G N 2.642 111.495 108.800 0.088 0.000 2.578 230 G HA2 -0.312 3.648 3.960 0.000 0.000 0.275 230 G HA3 -0.312 3.648 3.960 0.000 0.000 0.275 230 G C -0.878 174.063 174.900 0.068 0.000 1.271 230 G CA 0.084 45.222 45.100 0.064 0.000 0.941 230 G HN 0.821 nan 8.290 nan 0.000 0.564 231 c N -0.483 118.150 118.600 0.056 0.000 2.607 231 c HA 0.798 5.368 4.570 0.000 0.000 0.350 231 c C 0.919 175.044 174.090 0.059 0.000 1.101 231 c CA 0.675 57.042 56.329 0.062 0.000 1.282 231 c CB 0.449 42.998 42.510 0.065 0.000 1.825 231 c HN 2.657 nan 8.230 nan 0.000 0.460 232 A N 3.267 126.136 122.820 0.082 0.000 2.791 232 A HA -0.187 4.133 4.320 0.000 0.000 0.292 232 A C -0.180 177.445 177.584 0.069 0.000 1.487 232 A CA 0.825 52.927 52.037 0.109 0.000 0.760 232 A CB -1.999 17.056 19.000 0.092 0.000 1.031 232 A HN 0.830 nan 8.150 nan 0.000 0.503 233 L N -0.507 120.712 121.223 -0.006 0.000 2.343 233 L HA 0.367 4.707 4.340 0.000 0.000 0.275 233 L C 1.024 177.653 176.870 -0.401 0.000 1.056 233 L CA -0.735 54.022 54.840 -0.138 0.000 0.804 233 L CB 1.189 43.166 42.059 -0.137 0.000 1.203 233 L HN 0.388 nan 8.230 nan 0.000 0.440 234 K N 2.483 122.553 120.400 -0.551 0.000 2.472 234 K HA -0.086 4.234 4.320 0.000 0.000 0.280 234 K C -0.234 175.580 176.600 -1.310 0.000 1.028 234 K CA 0.518 56.102 56.287 -1.171 0.000 1.045 234 K CB 0.144 32.253 32.500 -0.651 0.000 0.902 234 K HN 0.639 nan 8.250 nan 0.000 0.478 235 D N 2.147 121.200 120.400 -2.245 0.000 3.090 235 D HA -0.142 4.498 4.640 0.000 0.000 0.215 235 D C -0.878 174.690 176.300 -1.220 0.000 1.140 235 D CA 1.105 54.169 54.000 -1.561 0.000 0.937 235 D CB -0.216 40.057 40.800 -0.878 0.000 1.108 235 D HN 0.506 nan 8.370 nan 0.000 0.420 236 K N 0.527 120.376 120.400 -0.918 0.000 2.687 236 K HA 0.309 4.629 4.320 0.000 0.000 0.197 236 K C -2.383 174.169 176.600 -0.079 0.000 1.049 236 K CA -1.238 54.765 56.287 -0.473 0.000 1.030 236 K CB 2.321 34.679 32.500 -0.236 0.000 1.261 236 K HN 0.113 nan 8.250 nan 0.000 0.565 237 P HA 0.092 nan 4.420 nan 0.000 0.275 237 P C 0.419 177.838 177.300 0.198 0.000 1.266 237 P CA -0.214 63.060 63.100 0.291 0.000 0.793 237 P CB 0.792 32.696 31.700 0.340 0.000 1.074 238 G N -0.717 108.172 108.800 0.148 0.000 2.503 238 G HA2 0.478 4.438 3.960 0.000 0.000 0.257 238 G HA3 0.478 4.438 3.960 0.000 0.000 0.257 238 G C -0.715 174.025 174.900 -0.266 0.000 1.214 238 G CA -0.378 44.662 45.100 -0.099 0.000 0.839 238 G HN 0.335 nan 8.290 nan 0.000 0.559 239 V N 0.781 120.194 119.914 -0.835 0.000 2.769 239 V HA 0.592 4.712 4.120 0.000 0.000 0.312 239 V C -1.163 174.353 176.094 -0.964 0.000 1.061 239 V CA -0.762 61.014 62.300 -0.875 0.000 0.931 239 V CB 1.627 32.413 31.823 -1.728 0.000 1.010 239 V HN 0.671 nan 8.190 nan 0.000 0.433 240 Y N -0.287 119.885 120.300 -0.212 0.000 2.492 240 Y HA 0.446 4.996 4.550 0.000 0.000 0.346 240 Y C 0.568 176.475 175.900 0.012 0.000 0.997 240 Y CA -0.846 57.219 58.100 -0.059 0.000 1.025 240 Y CB 2.018 40.467 38.460 -0.018 0.000 1.263 240 Y HN 0.560 nan 8.280 nan 0.000 0.454 241 T N 3.412 118.066 114.554 0.165 0.000 2.829 241 T HA 0.046 4.396 4.350 0.000 0.000 0.293 241 T C 0.323 175.155 174.700 0.221 0.000 0.970 241 T CA -0.216 61.983 62.100 0.165 0.000 1.168 241 T CB -0.110 68.766 68.868 0.014 0.000 0.911 241 T HN 0.443 nan 8.240 nan 0.000 0.535 242 R N 4.165 124.837 120.500 0.286 0.000 2.351 242 R HA 0.175 4.515 4.340 0.000 0.000 0.321 242 R C 0.823 177.356 176.300 0.388 0.000 1.182 242 R CA -0.280 55.964 56.100 0.239 0.000 1.011 242 R CB -0.125 30.217 30.300 0.071 0.000 1.048 242 R HN 0.511 nan 8.270 nan 0.000 0.490 243 V N 2.992 123.082 119.914 0.294 0.000 2.490 243 V HA -0.248 3.872 4.120 0.000 0.000 0.250 243 V C 2.228 178.508 176.094 0.309 0.000 1.061 243 V CA 2.195 64.679 62.300 0.307 0.000 1.064 243 V CB -0.287 31.629 31.823 0.155 0.000 0.670 243 V HN 0.903 nan 8.190 nan 0.000 0.461 244 S N -0.499 115.353 115.700 0.252 0.000 2.474 244 S HA -0.190 4.280 4.470 0.000 0.000 0.235 244 S C 1.465 176.188 174.600 0.204 0.000 0.997 244 S CA 1.121 59.437 58.200 0.193 0.000 0.949 244 S CB -0.539 62.778 63.200 0.195 0.000 0.766 244 S HN 0.714 nan 8.310 nan 0.000 0.517 245 H N -0.435 118.695 119.070 0.100 0.000 2.537 245 H HA 0.444 5.000 4.556 0.000 0.000 0.295 245 H C -0.390 174.713 175.328 -0.375 0.000 1.054 245 H CA -0.477 55.548 56.048 -0.038 0.000 1.156 245 H CB -0.258 29.426 29.762 -0.130 0.000 1.468 245 H HN 0.518 nan 8.280 nan 0.000 0.551 246 F N -1.000 119.046 119.950 0.160 0.000 2.859 246 F HA 0.167 4.694 4.527 0.000 0.000 0.324 246 F C 1.198 177.117 175.800 0.198 0.000 1.158 246 F CA -0.008 58.098 58.000 0.177 0.000 1.147 246 F CB 0.623 39.718 39.000 0.157 0.000 1.137 246 F HN 0.077 nan 8.300 nan 0.000 0.516 247 L N 0.850 122.187 121.223 0.190 0.000 2.027 247 L HA -0.072 4.268 4.340 0.000 0.000 0.206 247 L C -0.386 176.544 176.870 0.101 0.000 1.074 247 L CA 1.459 56.361 54.840 0.103 0.000 0.745 247 L CB -1.718 40.319 42.059 -0.036 0.000 0.898 247 L HN 0.043 nan 8.230 nan 0.000 0.433 248 P HA -0.226 nan 4.420 nan 0.000 0.216 248 P C 1.253 178.643 177.300 0.150 0.000 1.150 248 P CA 1.406 64.553 63.100 0.079 0.000 0.843 248 P CB -0.122 31.625 31.700 0.077 0.000 0.787 249 W N 0.365 121.734 121.300 0.115 0.000 2.358 249 W HA -0.132 4.528 4.660 0.000 0.000 0.303 249 W C 1.997 178.606 176.519 0.150 0.000 1.208 249 W CA 1.305 58.772 57.345 0.204 0.000 1.274 249 W CB -0.768 28.881 29.460 0.315 0.000 1.138 249 W HN -0.202 nan 8.180 nan 0.000 0.515 250 I N 0.782 121.459 120.570 0.178 0.000 2.142 250 I HA -0.361 3.809 4.170 0.000 0.000 0.240 250 I C 2.690 178.621 176.117 -0.309 0.000 1.078 250 I CA 1.339 62.554 61.300 -0.140 0.000 1.343 250 I CB -0.738 37.283 38.000 0.036 0.000 1.046 250 I HN -0.101 nan 8.210 nan 0.000 0.405 251 R N 1.081 121.471 120.500 -0.184 0.000 2.097 251 R HA -0.179 4.161 4.340 0.000 0.000 0.236 251 R C 2.490 178.621 176.300 -0.281 0.000 1.135 251 R CA 2.106 58.078 56.100 -0.214 0.000 0.934 251 R CB -1.598 28.624 30.300 -0.129 0.000 0.846 251 R HN 0.523 nan 8.270 nan 0.000 0.431 252 S N 0.487 116.021 115.700 -0.276 0.000 2.419 252 S HA -0.115 4.355 4.470 0.000 0.000 0.233 252 S C 1.549 175.810 174.600 -0.565 0.000 1.016 252 S CA 0.906 58.883 58.200 -0.373 0.000 0.974 252 S CB -0.394 62.595 63.200 -0.352 0.000 0.786 252 S HN 0.399 nan 8.310 nan 0.000 0.492 253 H N 0.067 118.788 119.070 -0.582 0.000 2.529 253 H HA 0.295 4.851 4.556 0.000 0.000 0.277 253 H C 1.094 175.940 175.328 -0.804 0.000 1.004 253 H CA 0.751 56.394 56.048 -0.675 0.000 1.167 253 H CB 0.419 29.578 29.762 -1.005 0.000 1.445 253 H HN 0.448 nan 8.280 nan 0.000 0.554 254 T N -0.394 113.723 114.554 -0.728 0.000 3.114 254 T HA 0.023 4.373 4.350 0.000 0.000 0.240 254 T C 1.972 176.404 174.700 -0.446 0.000 0.983 254 T CA 0.082 61.523 62.100 -1.099 0.000 1.151 254 T CB 0.664 68.896 68.868 -1.059 0.000 0.974 254 T HN 0.105 nan 8.240 nan 0.000 0.442 255 K N 0.870 121.111 120.400 -0.266 0.000 2.366 255 K HA 0.191 4.511 4.320 0.000 0.000 0.198 255 K C 1.352 177.929 176.600 -0.040 0.000 1.044 255 K CA 0.949 57.181 56.287 -0.091 0.000 0.973 255 K CB 0.411 32.855 32.500 -0.093 0.000 0.767 255 K HN 0.409 nan 8.250 nan 0.000 0.475 256 E N -1.147 119.002 120.200 -0.086 0.000 2.895 256 E HA 0.020 4.370 4.350 0.000 0.000 0.254 256 E C 0.121 176.676 176.600 -0.075 0.000 1.139 256 E CA 0.027 56.391 56.400 -0.059 0.000 1.832 256 E CB 0.681 30.335 29.700 -0.077 0.000 2.683 256 E HN -0.021 nan 8.360 nan 0.000 1.040 257 E N -0.122 119.972 120.200 -0.175 0.000 3.078 257 E HA 0.617 4.967 4.350 0.000 0.000 0.233 257 E C -0.411 176.064 176.600 -0.208 0.000 0.746 257 E CA 0.554 56.832 56.400 -0.205 0.000 1.490 257 E CB 0.935 30.465 29.700 -0.284 0.000 1.807 257 E HN 0.234 nan 8.360 nan 0.000 0.463 258 N N 0.000 118.519 118.700 -0.301 0.000 1.763 258 N HA 0.000 4.740 4.740 0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667