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 2zcy_1_0 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.754 174.700 0.089 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.110 0.000 1.349 -8 T CB 0.000 68.917 68.868 0.081 0.000 0.612 -7 Q N 1.959 121.839 119.800 0.133 0.000 3.177 -7 Q HA 0.813 5.153 4.340 -0.000 0.000 0.339 -7 Q C -1.546 174.293 176.000 -0.268 0.000 0.912 -7 Q CA -1.304 54.487 55.803 -0.019 0.000 0.818 -7 Q CB 1.749 30.497 28.738 0.016 0.000 1.448 -7 Q HN 0.618 nan 8.270 nan 0.000 0.489 -6 Q N -0.628 118.903 119.800 -0.449 0.000 2.281 -6 Q HA 0.530 4.870 4.340 -0.000 0.000 0.263 -6 Q C -2.853 172.757 176.000 -0.650 0.000 0.989 -6 Q CA -1.987 53.363 55.803 -0.755 0.000 0.852 -6 Q CB 2.124 30.611 28.738 -0.418 0.000 1.337 -6 Q HN 0.412 nan 8.270 nan 0.000 0.418 -5 P HA 0.022 nan 4.420 nan 0.000 0.268 -5 P C -0.322 176.817 177.300 -0.268 0.000 1.208 -5 P CA -0.165 62.646 63.100 -0.481 0.000 0.777 -5 P CB 1.139 32.543 31.700 -0.492 0.000 0.875 -4 I N 0.604 121.097 120.570 -0.128 0.000 3.809 -4 I HA 0.083 4.253 4.170 -0.000 0.000 0.245 -4 I C 0.735 176.857 176.117 0.008 0.000 1.119 -4 I CA 0.396 61.639 61.300 -0.095 0.000 1.597 -4 I CB -0.633 37.365 38.000 -0.004 0.000 1.605 -4 I HN 0.018 nan 8.210 nan 0.000 0.441 -3 V N 3.392 123.394 119.914 0.147 0.000 2.432 -3 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 -3 V C 0.147 176.340 176.094 0.165 0.000 1.043 -3 V CA -0.117 62.331 62.300 0.248 0.000 0.925 -3 V CB 0.882 32.913 31.823 0.346 0.000 0.985 -3 V HN 0.641 nan 8.190 nan 0.000 0.466 -2 T N 1.819 116.466 114.554 0.157 0.000 2.906 -2 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 -2 T C -0.039 174.747 174.700 0.144 0.000 1.075 -2 T CA -0.292 61.890 62.100 0.138 0.000 1.005 -2 T CB 2.009 70.945 68.868 0.112 0.000 1.136 -2 T HN 0.836 nan 8.240 nan 0.000 0.498 2 S N 0.129 115.907 115.700 0.130 0.000 2.536 2 S HA 0.337 4.807 4.470 -0.000 0.000 0.290 2 S C -0.390 174.271 174.600 0.102 0.000 1.302 2 S CA -0.051 58.225 58.200 0.127 0.000 1.037 2 S CB 0.134 63.413 63.200 0.131 0.000 0.804 2 S HN 0.653 nan 8.310 nan 0.000 0.506 3 V N 4.171 124.148 119.914 0.105 0.000 2.488 3 V HA 0.426 4.546 4.120 -0.000 0.000 0.293 3 V C -0.062 176.087 176.094 0.091 0.000 1.027 3 V CA -0.615 61.742 62.300 0.096 0.000 0.862 3 V CB 1.072 32.961 31.823 0.111 0.000 1.008 3 V HN 0.783 nan 8.190 nan 0.000 0.428 4 I N 3.009 123.616 120.570 0.060 0.000 2.750 4 I HA 1.045 5.215 4.170 -0.000 0.000 0.308 4 I C -0.088 176.061 176.117 0.053 0.000 1.016 4 I CA -0.306 61.024 61.300 0.051 0.000 1.098 4 I CB 2.421 40.433 38.000 0.021 0.000 1.279 4 I HN 0.670 nan 8.210 nan 0.000 0.454 5 S N 5.197 120.930 115.700 0.055 0.000 2.595 5 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 5 S C -0.791 173.840 174.600 0.052 0.000 1.145 5 S CA -0.840 57.395 58.200 0.059 0.000 0.825 5 S CB 1.797 65.042 63.200 0.075 0.000 1.107 5 S HN 1.184 nan 8.310 nan 0.000 0.461 6 M N -0.267 119.369 119.600 0.060 0.000 2.833 6 M HA 0.656 5.136 4.480 -0.000 0.000 0.270 6 M C -2.487 173.857 176.300 0.072 0.000 1.209 6 M CA -0.902 54.431 55.300 0.054 0.000 0.826 6 M CB 1.956 34.590 32.600 0.057 0.000 1.657 6 M HN 0.825 nan 8.290 nan 0.000 0.492 7 K N 0.719 121.148 120.400 0.049 0.000 2.324 7 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 7 K C -1.679 174.958 176.600 0.060 0.000 0.932 7 K CA -0.719 55.574 56.287 0.010 0.000 0.799 7 K CB 1.710 34.169 32.500 -0.069 0.000 1.154 7 K HN 0.714 nan 8.250 nan 0.000 0.425 8 Y N -1.388 118.911 120.300 -0.001 0.000 2.679 8 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 8 Y C -0.437 175.462 175.900 -0.001 0.000 1.183 8 Y CA -1.541 56.558 58.100 -0.001 0.000 1.290 8 Y CB -0.225 38.236 38.460 0.002 0.000 1.489 8 Y HN 0.690 nan 8.280 nan 0.000 0.583 9 D N 1.278 121.786 120.400 0.180 0.000 2.433 9 D HA -0.100 4.540 4.640 -0.000 0.000 0.274 9 D C 0.802 177.061 176.300 -0.069 0.000 1.344 9 D CA 0.489 54.523 54.000 0.056 0.000 0.989 9 D CB -0.562 40.308 40.800 0.117 0.000 1.116 9 D HN 0.774 nan 8.370 nan 0.000 0.533 10 N N 1.568 120.253 118.700 -0.025 0.000 1.774 10 N HA -0.299 4.441 4.740 -0.000 0.000 0.221 10 N C 0.531 176.032 175.510 -0.015 0.000 1.434 10 N CA 2.013 55.054 53.050 -0.014 0.000 0.848 10 N CB -0.913 37.569 38.487 -0.008 0.000 1.367 10 N HN 0.592 nan 8.380 nan 0.000 0.670 11 G N -1.339 106.726 108.800 -1.226 0.000 3.259 11 G HA2 0.679 4.639 3.960 -0.000 0.000 0.178 11 G HA3 0.679 4.639 3.960 -0.000 0.000 0.178 11 G C -0.742 173.642 174.900 -0.860 0.000 1.129 11 G CA 0.020 44.627 45.100 -0.822 0.000 0.816 11 G HN 0.859 nan 8.290 nan 0.000 0.634 12 V N -2.364 117.376 119.914 -0.291 0.000 3.114 12 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 12 V C -0.106 176.111 176.094 0.205 0.000 1.168 12 V CA -0.772 61.518 62.300 -0.017 0.000 1.015 12 V CB 1.730 33.549 31.823 -0.006 0.000 1.050 12 V HN 0.704 nan 8.190 nan 0.000 0.433 13 I N 0.907 121.597 120.570 0.200 0.000 4.398 13 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 13 I C -0.352 175.817 176.117 0.088 0.000 1.232 13 I CA 0.400 61.790 61.300 0.150 0.000 1.312 13 I CB 1.162 39.243 38.000 0.135 0.000 1.347 13 I HN 0.440 nan 8.210 nan 0.000 0.454 14 I N 1.089 121.663 120.570 0.006 0.000 2.802 14 I HA 0.740 4.910 4.170 -0.000 0.000 0.298 14 I C -0.446 175.687 176.117 0.027 0.000 1.176 14 I CA -0.767 60.541 61.300 0.013 0.000 1.025 14 I CB 1.571 39.562 38.000 -0.015 0.000 1.243 14 I HN 0.132 nan 8.210 nan 0.000 0.424 15 A N 3.221 126.061 122.820 0.033 0.000 2.621 15 A HA 0.654 4.974 4.320 -0.000 0.000 0.413 15 A C -1.742 175.878 177.584 0.062 0.000 0.733 15 A CA -0.203 51.867 52.037 0.055 0.000 0.506 15 A CB -0.473 18.576 19.000 0.082 0.000 2.054 15 A HN 2.198 nan 8.150 nan 0.000 0.439 16 A N 0.778 123.663 122.820 0.110 0.000 2.547 16 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 16 A C -0.709 176.977 177.584 0.171 0.000 1.062 16 A CA 0.226 52.326 52.037 0.105 0.000 0.748 16 A CB 0.867 19.928 19.000 0.102 0.000 1.288 16 A HN 2.204 nan 8.150 nan 0.000 0.396 17 D N 2.717 123.204 120.400 0.145 0.000 2.736 17 D HA 0.280 4.920 4.640 -0.000 0.000 0.228 17 D C 1.166 177.566 176.300 0.166 0.000 1.077 17 D CA 1.183 55.302 54.000 0.198 0.000 1.096 17 D CB -1.069 39.814 40.800 0.138 0.000 1.138 17 D HN 1.692 nan 8.370 nan 0.000 0.461 18 T N -1.605 112.982 114.554 0.055 0.000 13.889 18 T HA -0.403 3.947 4.350 -0.000 0.000 0.419 18 T C 0.487 175.218 174.700 0.051 0.000 1.441 18 T CA 0.714 62.844 62.100 0.051 0.000 2.341 18 T CB -1.702 67.201 68.868 0.058 0.000 2.774 18 T HN 0.614 nan 8.240 nan 0.000 0.402 19 L N 3.887 125.191 121.223 0.133 0.000 2.832 19 L HA 0.374 4.714 4.340 -0.000 0.000 0.334 19 L C 0.929 177.896 176.870 0.161 0.000 1.254 19 L CA 1.501 56.425 54.840 0.140 0.000 0.844 19 L CB -0.402 41.730 42.059 0.122 0.000 1.090 19 L HN 1.303 nan 8.230 nan 0.000 0.550 20 G N 4.119 113.042 108.800 0.205 0.000 3.114 20 G HA2 0.512 4.472 3.960 -0.000 0.000 0.320 20 G HA3 0.512 4.472 3.960 -0.000 0.000 0.320 20 G C -0.465 174.575 174.900 0.233 0.000 1.453 20 G CA -0.206 45.052 45.100 0.263 0.000 1.084 20 G HN 0.789 nan 8.290 nan 0.000 0.516 21 S N 0.516 116.315 115.700 0.166 0.000 2.614 21 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 21 S C -0.696 174.016 174.600 0.187 0.000 1.303 21 S CA -0.105 58.170 58.200 0.126 0.000 1.000 21 S CB 1.123 64.378 63.200 0.092 0.000 0.935 21 S HN 0.591 nan 8.310 nan 0.000 0.551 22 Y N 0.824 121.110 120.300 -0.024 0.000 2.535 22 Y HA 0.471 5.021 4.550 -0.000 0.000 0.351 22 Y C 0.630 176.514 175.900 -0.028 0.000 1.050 22 Y CA 0.573 58.657 58.100 -0.026 0.000 1.168 22 Y CB -0.387 38.022 38.460 -0.084 0.000 1.116 22 Y HN 1.017 nan 8.280 nan 0.000 0.654 23 G N 1.515 110.264 108.800 -0.085 0.000 2.527 23 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.262 23 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.262 23 G C 0.917 175.810 174.900 -0.010 0.000 1.153 23 G CA 0.308 45.352 45.100 -0.093 0.000 0.954 23 G HN 1.049 nan 8.290 nan 0.000 0.552 24 S N -0.203 115.497 115.700 -0.000 0.000 2.556 24 S HA 0.517 4.987 4.470 -0.000 0.000 0.216 24 S C 0.788 175.403 174.600 0.024 0.000 0.970 24 S CA 1.048 59.256 58.200 0.013 0.000 0.912 24 S CB 0.483 63.687 63.200 0.007 0.000 0.790 24 S HN 1.525 nan 8.310 nan 0.000 0.504 25 L N 2.671 123.923 121.223 0.048 0.000 2.278 25 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 25 L C -0.282 176.596 176.870 0.014 0.000 1.072 25 L CA -0.529 54.333 54.840 0.036 0.000 0.819 25 L CB 0.343 42.444 42.059 0.070 0.000 1.176 25 L HN 0.241 nan 8.230 nan 0.000 0.435 26 L N 6.373 127.592 121.223 -0.006 0.000 2.376 26 L HA 0.242 4.582 4.340 -0.000 0.000 0.250 26 L C 1.660 178.484 176.870 -0.077 0.000 1.335 26 L CA -0.026 54.811 54.840 -0.006 0.000 1.214 26 L CB -0.705 41.366 42.059 0.020 0.000 1.395 26 L HN 0.789 nan 8.230 nan 0.000 0.424 27 R N 1.598 121.989 120.500 -0.181 0.000 2.082 27 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 27 R C -0.002 175.949 176.300 -0.582 0.000 1.136 27 R CA 1.431 57.232 56.100 -0.499 0.000 0.935 27 R CB 0.182 29.972 30.300 -0.850 0.000 0.842 27 R HN 0.227 nan 8.270 nan 0.000 0.430 28 F N -0.635 119.333 119.950 0.030 0.000 2.469 28 F HA 0.313 4.840 4.527 0.000 0.000 0.332 28 F C 0.491 176.314 175.800 0.039 0.000 1.103 28 F CA -0.856 57.160 58.000 0.026 0.000 0.979 28 F CB 1.824 40.840 39.000 0.028 0.000 1.137 28 F HN -0.052 nan 8.300 nan 0.000 0.463 29 N N 0.302 119.135 118.700 0.222 0.000 2.181 29 N HA 0.152 4.892 4.740 -0.000 0.000 0.207 29 N C 1.108 176.688 175.510 0.116 0.000 1.182 29 N CA 0.060 53.194 53.050 0.140 0.000 0.893 29 N CB 0.727 39.270 38.487 0.093 0.000 1.032 29 N HN 0.780 nan 8.380 nan 0.000 0.513 30 G N 0.488 109.357 108.800 0.115 0.000 4.125 30 G HA2 0.269 4.229 3.960 -0.000 0.000 0.301 30 G HA3 0.269 4.229 3.960 -0.000 0.000 0.301 30 G C -0.496 174.447 174.900 0.072 0.000 1.273 30 G CA -0.144 45.001 45.100 0.077 0.000 1.095 30 G HN -0.040 nan 8.290 nan 0.000 0.582 31 V N 0.988 120.960 119.914 0.096 0.000 2.368 31 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 31 V C 0.010 176.163 176.094 0.098 0.000 1.045 31 V CA -0.809 61.543 62.300 0.087 0.000 0.899 31 V CB 1.145 33.035 31.823 0.113 0.000 1.006 31 V HN 0.393 nan 8.190 nan 0.000 0.470 32 E N 4.841 125.095 120.200 0.089 0.000 2.194 32 E HA 0.293 4.643 4.350 -0.000 0.000 0.284 32 E C 0.545 177.221 176.600 0.127 0.000 1.035 32 E CA -0.051 56.425 56.400 0.127 0.000 0.836 32 E CB 0.686 30.461 29.700 0.125 0.000 1.070 32 E HN 0.501 nan 8.360 nan 0.000 0.401 33 R N 3.991 124.578 120.500 0.145 0.000 2.546 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.320 33 R C -0.259 176.126 176.300 0.141 0.000 1.021 33 R CA -0.175 56.002 56.100 0.129 0.000 1.088 33 R CB 0.326 30.698 30.300 0.119 0.000 1.278 33 R HN 0.380 nan 8.270 nan 0.000 0.557 34 L N 2.380 123.721 121.223 0.198 0.000 2.294 34 L HA 0.447 4.787 4.340 -0.000 0.000 0.283 34 L C -0.652 176.397 176.870 0.298 0.000 1.015 34 L CA -0.802 54.175 54.840 0.228 0.000 0.831 34 L CB 1.606 43.769 42.059 0.174 0.000 1.217 34 L HN -0.057 nan 8.230 nan 0.000 0.420 35 I N 4.894 125.583 120.570 0.198 0.000 2.307 35 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 35 I C -2.334 173.871 176.117 0.147 0.000 1.021 35 I CA -2.656 58.730 61.300 0.144 0.000 1.224 35 I CB 1.035 39.085 38.000 0.085 0.000 1.376 35 I HN 0.218 nan 8.210 nan 0.000 0.470 36 P HA 0.270 nan 4.420 nan 0.000 0.287 36 P C -0.497 176.831 177.300 0.047 0.000 1.281 36 P CA -0.297 62.874 63.100 0.119 0.000 0.781 36 P CB 1.252 33.016 31.700 0.106 0.000 0.903 37 V N 4.245 124.183 119.914 0.040 0.000 2.334 37 V HA 0.606 4.726 4.120 -0.000 0.000 0.281 37 V C 0.969 177.062 176.094 -0.002 0.000 1.016 37 V CA 0.561 62.865 62.300 0.008 0.000 0.832 37 V CB 0.278 32.104 31.823 0.006 0.000 0.999 37 V HN 0.990 nan 8.190 nan 0.000 0.439 38 G N 5.484 114.276 108.800 -0.012 0.000 2.527 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.268 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.268 38 G C -0.161 174.739 174.900 0.001 0.000 1.175 38 G CA 0.428 45.519 45.100 -0.015 0.000 0.962 38 G HN 1.136 nan 8.290 nan 0.000 0.560 39 D N -0.587 119.815 120.400 0.003 0.000 3.118 39 D HA 0.265 4.905 4.640 -0.000 0.000 0.352 39 D C 0.333 176.644 176.300 0.018 0.000 1.498 39 D CA 0.383 54.397 54.000 0.022 0.000 0.759 39 D CB -1.373 39.439 40.800 0.019 0.000 1.251 39 D HN 0.987 nan 8.370 nan 0.000 0.504 40 N N -1.569 117.134 118.700 0.006 0.000 1.986 40 N HA 0.073 4.813 4.740 -0.000 0.000 0.227 40 N C -0.799 174.706 175.510 -0.009 0.000 1.387 40 N CA -0.409 52.637 53.050 -0.007 0.000 0.810 40 N CB 1.084 39.548 38.487 -0.039 0.000 1.140 40 N HN -0.083 nan 8.380 nan 0.000 0.504 41 T N 0.852 115.410 114.554 0.007 0.000 2.993 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.312 41 T C -1.481 173.257 174.700 0.064 0.000 1.115 41 T CA -0.443 61.667 62.100 0.017 0.000 1.027 41 T CB 2.862 71.711 68.868 -0.031 0.000 1.116 41 T HN -0.064 nan 8.240 nan 0.000 0.464 42 V N 3.063 123.032 119.914 0.092 0.000 2.623 42 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 42 V C -0.628 175.539 176.094 0.122 0.000 1.054 42 V CA -0.737 61.637 62.300 0.124 0.000 0.882 42 V CB 2.140 34.042 31.823 0.133 0.000 1.002 42 V HN 0.749 nan 8.190 nan 0.000 0.424 43 V N 3.991 123.977 119.914 0.121 0.000 2.347 43 V HA 0.671 4.791 4.120 -0.000 0.000 0.280 43 V C 0.761 176.921 176.094 0.110 0.000 1.021 43 V CA -0.290 62.078 62.300 0.113 0.000 0.847 43 V CB 1.608 33.485 31.823 0.091 0.000 0.990 43 V HN 0.942 nan 8.190 nan 0.000 0.444 44 G N 5.487 114.350 108.800 0.105 0.000 2.322 44 G HA2 0.723 4.683 3.960 -0.000 0.000 0.309 44 G HA3 0.723 4.683 3.960 -0.000 0.000 0.309 44 G C -0.782 174.167 174.900 0.081 0.000 1.121 44 G CA -0.380 44.778 45.100 0.098 0.000 0.886 44 G HN 0.608 nan 8.290 nan 0.000 0.447 45 I N 1.521 122.139 120.570 0.081 0.000 2.569 45 I HA 0.492 4.662 4.170 -0.000 0.000 0.296 45 I C 0.172 176.339 176.117 0.083 0.000 1.028 45 I CA -0.760 60.580 61.300 0.066 0.000 1.082 45 I CB 2.525 40.561 38.000 0.060 0.000 1.264 45 I HN 0.599 nan 8.210 nan 0.000 0.429 46 S N 3.006 118.755 115.700 0.081 0.000 2.667 46 S HA 1.010 5.480 4.470 -0.000 0.000 0.292 46 S C -0.132 174.541 174.600 0.121 0.000 1.126 46 S CA -0.134 58.131 58.200 0.108 0.000 0.881 46 S CB 2.240 65.512 63.200 0.120 0.000 1.132 46 S HN 1.358 nan 8.310 nan 0.000 0.492 47 G N 0.973 109.866 108.800 0.156 0.000 2.416 47 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.203 47 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.203 47 G C -0.912 174.104 174.900 0.193 0.000 1.227 47 G CA -0.130 45.097 45.100 0.212 0.000 1.041 47 G HN 1.118 nan 8.290 nan 0.000 0.546 48 D N 0.697 121.233 120.400 0.227 0.000 2.434 48 D HA 0.320 4.960 4.640 -0.000 0.000 0.252 48 D C 1.945 178.326 176.300 0.134 0.000 1.185 48 D CA -0.225 53.868 54.000 0.156 0.000 0.886 48 D CB 0.263 41.159 40.800 0.161 0.000 1.148 48 D HN 0.351 nan 8.370 nan 0.000 0.483 49 I N 2.826 123.469 120.570 0.121 0.000 2.439 49 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 49 I C 2.366 178.534 176.117 0.085 0.000 1.139 49 I CA 0.867 62.230 61.300 0.105 0.000 1.438 49 I CB -1.476 36.590 38.000 0.110 0.000 1.085 49 I HN 0.547 nan 8.210 nan 0.000 0.427 50 S N 0.771 116.519 115.700 0.081 0.000 2.382 50 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 50 S C 1.606 176.260 174.600 0.091 0.000 1.027 50 S CA 1.359 59.599 58.200 0.068 0.000 0.991 50 S CB -0.388 62.844 63.200 0.055 0.000 0.823 50 S HN 0.331 nan 8.310 nan 0.000 0.469 51 D N 1.117 121.576 120.400 0.098 0.000 2.178 51 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 51 D C 1.854 178.243 176.300 0.148 0.000 0.974 51 D CA 1.114 55.185 54.000 0.119 0.000 0.841 51 D CB -0.397 40.474 40.800 0.117 0.000 0.953 51 D HN 0.509 nan 8.370 nan 0.000 0.478 52 M N 0.382 120.051 119.600 0.115 0.000 2.067 52 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 52 M C 1.892 178.243 176.300 0.085 0.000 1.069 52 M CA 1.527 56.884 55.300 0.094 0.000 1.117 52 M CB -0.028 32.623 32.600 0.085 0.000 1.334 52 M HN -0.100 nan 8.290 nan 0.000 0.407 53 Q N -1.132 118.716 119.800 0.080 0.000 2.152 53 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 53 Q C 1.931 177.973 176.000 0.071 0.000 0.985 53 Q CA 2.168 58.005 55.803 0.058 0.000 0.863 53 Q CB -0.617 28.147 28.738 0.043 0.000 0.904 53 Q HN 0.729 nan 8.270 nan 0.000 0.422 54 H N 0.651 119.734 119.070 0.021 0.000 2.357 54 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 54 H C 1.761 177.105 175.328 0.025 0.000 1.082 54 H CA 1.502 57.563 56.048 0.021 0.000 1.342 54 H CB -0.063 29.713 29.762 0.022 0.000 1.389 54 H HN 0.139 nan 8.280 nan 0.000 0.511 55 I N 0.240 120.816 120.570 0.009 0.000 2.614 55 I HA -0.161 4.009 4.170 -0.000 0.000 0.258 55 I C 2.373 178.465 176.117 -0.042 0.000 1.189 55 I CA 1.127 62.404 61.300 -0.037 0.000 1.462 55 I CB -0.238 37.782 38.000 0.033 0.000 1.092 55 I HN 0.462 nan 8.210 nan 0.000 0.442 56 E N 0.962 121.148 120.200 -0.024 0.000 2.072 56 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 56 E C 2.344 178.917 176.600 -0.045 0.000 0.985 56 E CA 0.824 57.214 56.400 -0.016 0.000 0.801 56 E CB 0.083 29.783 29.700 -0.000 0.000 0.750 56 E HN 0.310 nan 8.360 nan 0.000 0.452 57 R N 0.443 120.895 120.500 -0.079 0.000 2.081 57 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 57 R C 2.480 178.720 176.300 -0.100 0.000 1.131 57 R CA 0.890 56.937 56.100 -0.088 0.000 0.960 57 R CB -0.177 30.063 30.300 -0.099 0.000 0.856 57 R HN 0.185 nan 8.270 nan 0.000 0.436 58 L N 0.621 121.757 121.223 -0.144 0.000 2.042 58 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 58 L C 2.395 179.261 176.870 -0.007 0.000 1.076 58 L CA 1.316 56.121 54.840 -0.060 0.000 0.749 58 L CB -0.394 41.655 42.059 -0.017 0.000 0.893 58 L HN 0.300 nan 8.230 nan 0.000 0.432 59 L N -0.590 120.631 121.223 -0.003 0.000 2.027 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 59 L C 2.632 179.469 176.870 -0.055 0.000 1.074 59 L CA 1.351 56.185 54.840 -0.009 0.000 0.745 59 L CB -0.434 41.632 42.059 0.012 0.000 0.898 59 L HN 0.181 nan 8.230 nan 0.000 0.433 60 K N -0.140 120.227 120.400 -0.055 0.000 2.097 60 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 60 K C 1.659 178.202 176.600 -0.095 0.000 1.049 60 K CA 1.450 57.696 56.287 -0.068 0.000 0.933 60 K CB -0.184 32.282 32.500 -0.056 0.000 0.717 60 K HN 0.267 nan 8.250 nan 0.000 0.442 61 D N 1.132 121.475 120.400 -0.096 0.000 2.144 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 61 D C 1.808 178.003 176.300 -0.175 0.000 0.978 61 D CA 0.674 54.602 54.000 -0.118 0.000 0.833 61 D CB -0.124 40.623 40.800 -0.088 0.000 0.961 61 D HN 0.099 nan 8.370 nan 0.000 0.470 62 L N 0.438 121.547 121.223 -0.190 0.000 2.046 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 62 L C 2.223 178.969 176.870 -0.208 0.000 1.077 62 L CA 0.851 55.538 54.840 -0.256 0.000 0.747 62 L CB -0.043 41.834 42.059 -0.303 0.000 0.896 62 L HN -0.058 nan 8.230 nan 0.000 0.432 63 V N -0.498 119.320 119.914 -0.161 0.000 2.295 63 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 63 V C 2.536 178.512 176.094 -0.197 0.000 1.049 63 V CA 2.326 64.541 62.300 -0.141 0.000 1.024 63 V CB -0.695 31.068 31.823 -0.100 0.000 0.648 63 V HN 0.502 nan 8.190 nan 0.000 0.447 64 T N -0.606 113.808 114.554 -0.234 0.000 2.684 64 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 64 T C 1.900 176.198 174.700 -0.669 0.000 1.036 64 T CA 1.950 63.837 62.100 -0.354 0.000 1.148 64 T CB -0.224 68.467 68.868 -0.296 0.000 0.863 64 T HN 0.484 nan 8.240 nan 0.000 0.436 65 E N 1.309 121.163 120.200 -0.575 0.000 2.058 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 65 E C 2.065 178.435 176.600 -0.384 0.000 0.997 65 E CA 1.285 57.332 56.400 -0.587 0.000 0.801 65 E CB -0.388 29.146 29.700 -0.276 0.000 0.746 65 E HN 0.409 nan 8.360 nan 0.000 0.450 66 N N -0.519 118.029 118.700 -0.253 0.000 2.272 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 66 N C 1.307 176.752 175.510 -0.109 0.000 1.014 66 N CA 1.384 54.348 53.050 -0.143 0.000 0.870 66 N CB -0.202 38.221 38.487 -0.107 0.000 0.975 66 N HN 0.239 nan 8.380 nan 0.000 0.433 67 A N -0.929 121.787 122.820 -0.174 0.000 2.067 67 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 67 A C 0.596 178.208 177.584 0.046 0.000 1.156 67 A CA 0.335 52.322 52.037 -0.082 0.000 0.683 67 A CB -0.668 18.268 19.000 -0.106 0.000 0.808 67 A HN 0.384 nan 8.150 nan 0.000 0.455 68 Y N 0.843 121.126 120.300 -0.028 0.000 2.627 68 Y HA 0.073 4.623 4.550 -0.000 0.000 0.360 68 Y C 0.968 176.854 175.900 -0.023 0.000 1.194 68 Y CA -0.851 57.234 58.100 -0.025 0.000 1.283 68 Y CB -1.824 36.620 38.460 -0.028 0.000 1.229 68 Y HN 0.262 nan 8.280 nan 0.000 0.476 69 L N -0.683 120.548 121.223 0.012 0.000 4.565 69 L HA -0.323 4.017 4.340 -0.000 0.000 0.545 69 L C 1.063 177.940 176.870 0.012 0.000 0.922 69 L CA 0.543 55.390 54.840 0.012 0.000 0.862 69 L CB -1.517 40.550 42.059 0.014 0.000 1.876 69 L HN 0.388 nan 8.230 nan 0.000 0.927 70 A N -0.275 122.550 122.820 0.008 0.000 2.594 70 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 70 A C 0.988 178.572 177.584 -0.000 0.000 1.374 70 A CA 1.123 53.161 52.037 0.002 0.000 1.025 70 A CB -0.119 18.878 19.000 -0.005 0.000 1.072 70 A HN 0.687 nan 8.150 nan 0.000 0.555 71 A N 2.304 125.159 122.820 0.058 0.000 1.869 71 A HA 0.649 4.969 4.320 -0.000 0.000 0.147 71 A C 1.279 178.910 177.584 0.078 0.000 1.424 71 A CA 0.894 52.954 52.037 0.038 0.000 1.956 71 A CB -1.104 17.898 19.000 0.004 0.000 1.927 71 A HN 2.309 nan 8.150 nan 0.000 1.065 75 E N 2.492 122.406 120.200 -0.476 0.000 2.222 75 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 75 E C -1.933 174.339 176.600 -0.546 0.000 0.982 75 E CA -1.747 54.230 56.400 -0.705 0.000 0.842 75 E CB 2.076 30.954 29.700 -1.370 0.000 1.144 75 E HN 0.241 nan 8.360 nan 0.000 0.397 76 P HA -0.195 nan 4.420 nan 0.000 0.215 76 P C 1.427 178.207 177.300 -0.868 0.000 1.157 76 P CA 1.931 64.674 63.100 -0.596 0.000 0.868 76 P CB 0.183 31.512 31.700 -0.618 0.000 0.788 77 S N -2.034 113.092 115.700 -0.957 0.000 2.402 77 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 77 S C 1.825 176.407 174.600 -0.030 0.000 1.030 77 S CA 1.356 59.225 58.200 -0.551 0.000 1.003 77 S CB -1.771 61.324 63.200 -0.175 0.000 0.813 77 S HN 0.053 nan 8.310 nan 0.000 0.477 78 Y N 1.856 122.091 120.300 -0.108 0.000 2.133 78 Y HA 0.175 4.725 4.550 -0.000 0.000 0.287 78 Y C 2.463 178.378 175.900 0.024 0.000 1.134 78 Y CA -0.379 57.709 58.100 -0.020 0.000 1.133 78 Y CB -1.316 37.116 38.460 -0.046 0.000 0.987 78 Y HN 0.224 nan 8.280 nan 0.000 0.502 79 I N -0.875 119.775 120.570 0.133 0.000 2.194 79 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 79 I C 2.356 178.568 176.117 0.158 0.000 1.093 79 I CA 1.805 63.177 61.300 0.119 0.000 1.355 79 I CB -0.532 37.488 38.000 0.033 0.000 1.046 79 I HN 0.103 nan 8.210 nan 0.000 0.413 80 F N 1.927 121.865 119.950 -0.018 0.000 2.060 80 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 80 F C 2.519 178.375 175.800 0.093 0.000 1.120 80 F CA 1.952 59.985 58.000 0.056 0.000 1.205 80 F CB -0.286 38.799 39.000 0.142 0.000 0.986 80 F HN -0.088 nan 8.300 nan 0.000 0.470 81 E N -0.441 119.970 120.200 0.353 0.000 2.147 81 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 81 E C 2.001 178.641 176.600 0.066 0.000 1.005 81 E CA 1.905 58.438 56.400 0.222 0.000 0.810 81 E CB -0.807 29.047 29.700 0.258 0.000 0.736 81 E HN 0.641 nan 8.360 nan 0.000 0.460 82 Y N 0.440 120.730 120.300 -0.017 0.000 2.070 82 Y HA -0.164 4.386 4.550 0.000 0.000 0.279 82 Y C 1.937 177.775 175.900 -0.102 0.000 1.134 82 Y CA 1.895 59.969 58.100 -0.043 0.000 1.113 82 Y CB -0.637 37.807 38.460 -0.026 0.000 0.981 82 Y HN 0.030 nan 8.280 nan 0.000 0.487 83 L N 0.064 121.109 121.223 -0.298 0.000 2.043 83 L HA -0.310 4.030 4.340 -0.000 0.000 0.212 83 L C 2.793 179.395 176.870 -0.447 0.000 1.075 83 L CA 1.427 56.013 54.840 -0.424 0.000 0.752 83 L CB -1.204 40.682 42.059 -0.288 0.000 0.891 83 L HN 0.424 nan 8.230 nan 0.000 0.432 84 A N -0.419 122.079 122.820 -0.536 0.000 1.883 84 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 84 A C 2.355 179.803 177.584 -0.226 0.000 1.186 84 A CA 2.507 54.271 52.037 -0.455 0.000 0.624 84 A CB -1.022 17.684 19.000 -0.489 0.000 0.822 84 A HN 0.403 nan 8.150 nan 0.000 0.444 85 T N -0.218 114.223 114.554 -0.188 0.000 2.635 85 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 85 T C 1.904 176.534 174.700 -0.116 0.000 1.040 85 T CA 1.822 63.864 62.100 -0.097 0.000 1.156 85 T CB -0.588 68.239 68.868 -0.068 0.000 0.863 85 T HN 0.163 nan 8.240 nan 0.000 0.430 86 V N 1.761 121.512 119.914 -0.272 0.000 2.287 86 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 86 V C 2.642 178.647 176.094 -0.148 0.000 1.053 86 V CA 1.522 63.674 62.300 -0.247 0.000 1.027 86 V CB -0.614 30.962 31.823 -0.412 0.000 0.646 86 V HN 0.422 nan 8.190 nan 0.000 0.447 87 M N -1.069 118.432 119.600 -0.164 0.000 2.082 87 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 87 M C 2.213 178.487 176.300 -0.043 0.000 1.069 87 M CA 1.984 57.214 55.300 -0.117 0.000 1.102 87 M CB -1.344 31.161 32.600 -0.157 0.000 1.336 87 M HN 0.504 nan 8.290 nan 0.000 0.404 88 Y N 0.917 121.135 120.300 -0.136 0.000 2.242 88 Y HA -0.240 4.310 4.550 -0.000 0.000 0.291 88 Y C 2.497 178.353 175.900 -0.074 0.000 1.137 88 Y CA 1.632 59.675 58.100 -0.094 0.000 1.181 88 Y CB -0.047 38.368 38.460 -0.075 0.000 0.989 88 Y HN 0.339 nan 8.280 nan 0.000 0.527 89 Q N -0.369 119.405 119.800 -0.044 0.000 2.084 89 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 89 Q C 2.255 178.167 176.000 -0.147 0.000 0.978 89 Q CA 1.259 56.997 55.803 -0.108 0.000 0.844 89 Q CB -0.106 28.609 28.738 -0.039 0.000 0.898 89 Q HN 0.335 nan 8.270 nan 0.000 0.426 90 R N 1.106 121.536 120.500 -0.117 0.000 2.081 90 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 90 R C 1.041 177.264 176.300 -0.129 0.000 1.131 90 R CA 0.898 56.937 56.100 -0.102 0.000 0.960 90 R CB -0.626 29.628 30.300 -0.077 0.000 0.856 90 R HN 0.223 nan 8.270 nan 0.000 0.436 91 R N 1.696 122.092 120.500 -0.174 0.000 2.606 91 R HA 0.051 4.391 4.340 -0.000 0.000 0.276 91 R C 0.189 176.354 176.300 -0.226 0.000 1.416 91 R CA 0.392 56.382 56.100 -0.185 0.000 1.064 91 R CB -0.116 30.071 30.300 -0.188 0.000 1.117 91 R HN -0.120 nan 8.270 nan 0.000 0.543 92 M N 2.424 121.983 119.600 -0.068 0.000 2.738 92 M HA 0.150 4.630 4.480 -0.000 0.000 0.295 92 M C -0.286 176.009 176.300 -0.008 0.000 1.266 92 M CA 0.171 55.450 55.300 -0.035 0.000 0.985 92 M CB -0.965 31.622 32.600 -0.021 0.000 1.365 92 M HN 0.796 nan 8.290 nan 0.000 0.492 93 N N 1.688 120.377 118.700 -0.018 0.000 2.722 93 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 93 N C -2.961 172.549 175.510 -0.000 0.000 1.398 93 N CA -0.925 52.130 53.050 0.008 0.000 0.755 93 N CB 2.095 40.577 38.487 -0.009 0.000 1.268 93 N HN -0.034 nan 8.380 nan 0.000 0.522 94 P HA 0.143 nan 4.420 nan 0.000 0.274 94 P C -0.495 176.829 177.300 0.040 0.000 1.246 94 P CA -0.357 62.729 63.100 -0.023 0.000 0.795 94 P CB 1.676 33.303 31.700 -0.122 0.000 1.006 95 L N 1.854 123.072 121.223 -0.007 0.000 2.268 95 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 95 L C 0.879 177.776 176.870 0.045 0.000 1.064 95 L CA -0.531 54.331 54.840 0.037 0.000 0.824 95 L CB 0.181 42.245 42.059 0.009 0.000 1.202 95 L HN 0.469 nan 8.230 nan 0.000 0.433 96 W N 5.857 127.148 121.300 -0.016 0.000 1.534 96 W HA 0.062 4.722 4.660 -0.000 0.000 0.520 96 W C -0.526 175.996 176.519 0.004 0.000 0.682 96 W CA 0.071 57.414 57.345 -0.003 0.000 2.176 96 W CB -0.149 29.314 29.460 0.005 0.000 1.620 96 W HN 0.644 nan 8.180 nan 0.000 0.206 97 N N 1.229 119.917 118.700 -0.020 0.000 2.525 97 N HA 0.648 5.388 4.740 -0.000 0.000 0.270 97 N C -1.374 174.074 175.510 -0.103 0.000 1.321 97 N CA -0.775 52.273 53.050 -0.003 0.000 0.797 97 N CB 1.628 40.120 38.487 0.007 0.000 1.529 97 N HN 0.017 nan 8.380 nan 0.000 0.491 98 A N 0.969 123.745 122.820 -0.074 0.000 2.319 98 A HA 0.753 5.073 4.320 -0.000 0.000 0.310 98 A C -1.071 176.402 177.584 -0.186 0.000 1.152 98 A CA -0.411 51.521 52.037 -0.176 0.000 0.783 98 A CB 0.132 19.150 19.000 0.029 0.000 1.184 98 A HN 0.606 nan 8.150 nan 0.000 0.474 99 I N 2.644 122.992 120.570 -0.371 0.000 2.509 99 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 99 I C -0.819 175.213 176.117 -0.142 0.000 1.020 99 I CA -0.528 60.657 61.300 -0.193 0.000 1.088 99 I CB 2.166 40.068 38.000 -0.163 0.000 1.267 99 I HN 0.501 nan 8.210 nan 0.000 0.430 100 I N 5.840 126.438 120.570 0.047 0.000 2.418 100 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 100 I C -0.741 175.494 176.117 0.196 0.000 1.008 100 I CA -0.852 60.545 61.300 0.162 0.000 1.104 100 I CB 2.199 40.309 38.000 0.183 0.000 1.264 100 I HN 0.156 nan 8.210 nan 0.000 0.438 101 V N 5.813 125.913 119.914 0.311 0.000 2.370 101 V HA 0.666 4.786 4.120 -0.000 0.000 0.279 101 V C 0.264 176.570 176.094 0.352 0.000 1.029 101 V CA -0.345 62.165 62.300 0.350 0.000 0.870 101 V CB 1.348 33.502 31.823 0.551 0.000 0.984 101 V HN 0.814 nan 8.190 nan 0.000 0.451 102 A N 3.938 126.903 122.820 0.242 0.000 2.350 102 A HA 1.038 5.358 4.320 -0.000 0.000 0.324 102 A C 0.174 177.863 177.584 0.175 0.000 1.118 102 A CA 0.120 52.282 52.037 0.207 0.000 0.783 102 A CB 1.810 20.888 19.000 0.130 0.000 1.236 102 A HN 1.339 nan 8.150 nan 0.000 0.457 103 G N -0.840 108.066 108.800 0.175 0.000 2.321 103 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 103 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 103 G C -1.908 173.039 174.900 0.078 0.000 1.287 103 G CA -0.112 45.045 45.100 0.095 0.000 0.846 103 G HN 1.272 nan 8.290 nan 0.000 0.508 104 V N 1.400 121.326 119.914 0.019 0.000 2.444 104 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 104 V C 0.700 176.775 176.094 -0.032 0.000 1.022 104 V CA -0.653 61.646 62.300 -0.002 0.000 0.850 104 V CB 1.479 33.290 31.823 -0.021 0.000 0.992 104 V HN 0.751 nan 8.190 nan 0.000 0.426 105 Q N 3.614 123.401 119.800 -0.022 0.000 1.965 105 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 105 Q C 2.187 178.150 176.000 -0.061 0.000 0.981 105 Q CA 1.908 57.672 55.803 -0.065 0.000 0.834 105 Q CB -0.503 28.218 28.738 -0.029 0.000 0.900 105 Q HN 0.987 nan 8.270 nan 0.000 0.426 106 G N 1.377 110.165 108.800 -0.020 0.000 2.498 106 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 106 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 106 G C 0.085 174.967 174.900 -0.030 0.000 1.119 106 G CA 0.196 45.283 45.100 -0.023 0.000 0.766 106 G HN 0.224 nan 8.290 nan 0.000 0.552 107 D N 0.582 120.969 120.400 -0.021 0.000 2.449 107 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 107 D C 0.463 176.753 176.300 -0.016 0.000 1.149 107 D CA 0.404 54.392 54.000 -0.020 0.000 0.878 107 D CB 0.634 41.433 40.800 -0.002 0.000 1.198 107 D HN 0.198 nan 8.370 nan 0.000 0.446 108 Q N 0.783 120.558 119.800 -0.041 0.000 2.261 108 Q HA 0.442 4.782 4.340 -0.000 0.000 0.252 108 Q C -0.762 175.239 176.000 0.003 0.000 0.915 108 Q CA -0.289 55.487 55.803 -0.045 0.000 0.915 108 Q CB 0.966 29.635 28.738 -0.116 0.000 1.204 108 Q HN 0.378 nan 8.270 nan 0.000 0.421 109 F N 3.134 123.029 119.950 -0.092 0.000 2.482 109 F HA 0.665 5.192 4.527 -0.000 0.000 0.331 109 F C -1.585 174.167 175.800 -0.080 0.000 1.115 109 F CA -1.239 56.704 58.000 -0.095 0.000 0.955 109 F CB 1.009 39.953 39.000 -0.094 0.000 1.136 109 F HN 0.458 nan 8.300 nan 0.000 0.452 110 L N 6.990 127.813 121.223 -0.666 0.000 2.676 110 L HA 0.528 4.868 4.340 -0.000 0.000 0.262 110 L C -1.442 175.107 176.870 -0.536 0.000 0.965 110 L CA -0.155 54.479 54.840 -0.344 0.000 0.920 110 L CB 1.370 43.337 42.059 -0.152 0.000 1.260 110 L HN 0.789 nan 8.230 nan 0.000 0.422 111 R N 2.757 123.018 120.500 -0.398 0.000 2.774 111 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 111 R C -2.038 174.330 176.300 0.114 0.000 1.000 111 R CA -0.711 55.161 56.100 -0.380 0.000 0.906 111 R CB 2.035 31.663 30.300 -1.120 0.000 1.227 111 R HN 0.592 nan 8.270 nan 0.000 0.468 112 Y N 1.999 122.284 120.300 -0.025 0.000 2.509 112 Y HA 0.727 5.277 4.550 -0.000 0.000 0.341 112 Y C -1.608 174.285 175.900 -0.011 0.000 1.038 112 Y CA -0.692 57.389 58.100 -0.032 0.000 1.089 112 Y CB 2.054 40.312 38.460 -0.335 0.000 1.241 112 Y HN 0.335 nan 8.280 nan 0.000 0.468 113 V N 5.773 125.325 119.914 -0.603 0.000 2.891 113 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 113 V C -1.863 173.774 176.094 -0.761 0.000 1.171 113 V CA -0.454 61.540 62.300 -0.511 0.000 0.943 113 V CB 1.866 33.455 31.823 -0.390 0.000 1.037 113 V HN 1.054 nan 8.190 nan 0.000 0.427 114 N N 4.534 122.954 118.700 -0.467 0.000 2.966 114 N HA 0.424 5.164 4.740 -0.000 0.000 0.314 114 N C 0.943 176.323 175.510 -0.216 0.000 1.397 114 N CA -0.359 52.485 53.050 -0.343 0.000 0.776 114 N CB 0.783 39.180 38.487 -0.151 0.000 1.576 114 N HN 0.765 nan 8.380 nan 0.000 0.592 115 L N -2.269 118.812 121.223 -0.237 0.000 2.351 115 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 115 L C 0.612 177.357 176.870 -0.209 0.000 1.127 115 L CA 1.447 56.124 54.840 -0.271 0.000 0.786 115 L CB -0.506 41.250 42.059 -0.505 0.000 0.914 115 L HN 0.444 nan 8.230 nan 0.000 0.443 116 L N 0.305 121.447 121.223 -0.135 0.000 2.585 116 L HA 0.302 4.642 4.340 -0.000 0.000 0.226 116 L C 1.671 178.582 176.870 0.068 0.000 1.113 116 L CA 0.569 55.378 54.840 -0.052 0.000 0.876 116 L CB -0.095 41.956 42.059 -0.014 0.000 1.072 116 L HN 0.600 nan 8.230 nan 0.000 0.468 117 G N 0.081 108.906 108.800 0.041 0.000 2.175 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 117 G C 0.321 175.254 174.900 0.055 0.000 0.982 117 G CA 0.055 45.224 45.100 0.115 0.000 0.641 117 G HN 0.075 nan 8.290 nan 0.000 0.527 118 V N 1.794 121.750 119.914 0.069 0.000 2.740 118 V HA 0.578 4.698 4.120 -0.000 0.000 0.303 118 V C 0.989 177.127 176.094 0.074 0.000 1.054 118 V CA 0.984 63.346 62.300 0.104 0.000 1.106 118 V CB 1.203 33.137 31.823 0.184 0.000 0.957 118 V HN 1.084 nan 8.190 nan 0.000 0.486 119 T N 1.872 116.482 114.554 0.094 0.000 2.883 119 T HA 0.845 5.195 4.350 -0.000 0.000 0.301 119 T C -1.157 173.593 174.700 0.084 0.000 1.158 119 T CA -0.672 61.465 62.100 0.061 0.000 1.007 119 T CB 2.255 71.276 68.868 0.254 0.000 1.186 119 T HN 1.112 nan 8.240 nan 0.000 0.499 120 Y N -2.267 118.141 120.300 0.180 0.000 2.765 120 Y HA 0.750 5.300 4.550 -0.000 0.000 0.350 120 Y C -1.195 174.679 175.900 -0.043 0.000 1.196 120 Y CA -1.319 56.797 58.100 0.026 0.000 1.119 120 Y CB 0.433 38.883 38.460 -0.016 0.000 1.368 120 Y HN 0.790 nan 8.280 nan 0.000 0.463 121 S N 0.728 116.515 115.700 0.146 0.000 2.599 121 S HA 0.891 5.361 4.470 -0.000 0.000 0.294 121 S C -1.154 173.448 174.600 0.003 0.000 1.094 121 S CA -0.448 57.749 58.200 -0.005 0.000 0.931 121 S CB 1.916 65.012 63.200 -0.173 0.000 1.093 121 S HN 0.962 nan 8.310 nan 0.000 0.488 122 S N 0.376 116.056 115.700 -0.032 0.000 2.578 122 S HA 0.464 4.934 4.470 -0.000 0.000 0.272 122 S C -2.623 171.947 174.600 -0.049 0.000 1.145 122 S CA -0.963 57.209 58.200 -0.046 0.000 0.835 122 S CB 0.942 64.114 63.200 -0.047 0.000 1.104 122 S HN 0.305 nan 8.310 nan 0.000 0.458 123 P HA 0.020 nan 4.420 nan 0.000 0.221 123 P C 0.317 177.606 177.300 -0.018 0.000 1.145 123 P CA 1.392 64.470 63.100 -0.036 0.000 0.795 123 P CB -0.017 31.665 31.700 -0.029 0.000 0.775 124 T N -3.297 111.248 114.554 -0.015 0.000 2.909 124 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 124 T C -1.122 173.583 174.700 0.008 0.000 1.073 124 T CA -0.857 61.244 62.100 0.002 0.000 0.999 124 T CB 1.327 70.195 68.868 -0.000 0.000 1.098 124 T HN -0.215 nan 8.240 nan 0.000 0.477 125 L N 1.329 122.573 121.223 0.035 0.000 2.482 125 L HA 0.843 5.183 4.340 -0.000 0.000 0.263 125 L C -0.699 176.218 176.870 0.078 0.000 0.957 125 L CA -1.148 53.731 54.840 0.066 0.000 0.836 125 L CB 2.204 44.336 42.059 0.121 0.000 1.324 125 L HN 1.133 nan 8.230 nan 0.000 0.406 126 A N 0.856 123.717 122.820 0.068 0.000 2.549 126 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 126 A C -0.541 177.103 177.584 0.099 0.000 1.061 126 A CA -0.485 51.599 52.037 0.080 0.000 0.690 126 A CB 2.021 21.042 19.000 0.036 0.000 1.287 126 A HN 0.624 nan 8.150 nan 0.000 0.402 127 T N -0.504 114.144 114.554 0.157 0.000 2.943 127 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 127 T C 1.108 175.875 174.700 0.112 0.000 1.015 127 T CA 0.519 62.741 62.100 0.204 0.000 1.042 127 T CB 1.148 70.165 68.868 0.249 0.000 1.055 127 T HN 2.614 nan 8.240 nan 0.000 0.500 128 G N 1.559 110.415 108.800 0.094 0.000 2.672 128 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.324 128 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.324 128 G C 0.531 175.420 174.900 -0.017 0.000 1.286 128 G CA 0.882 46.024 45.100 0.069 0.000 1.004 128 G HN 0.910 nan 8.290 nan 0.000 0.548 129 F N 2.732 122.686 119.950 0.008 0.000 2.192 129 F HA -0.011 4.516 4.527 -0.000 0.000 0.301 129 F C 2.779 178.581 175.800 0.002 0.000 1.079 129 F CA 2.787 60.815 58.000 0.047 0.000 1.303 129 F CB -0.539 38.512 39.000 0.085 0.000 1.024 129 F HN 0.482 nan 8.300 nan 0.000 0.494 130 G N -1.084 107.833 108.800 0.195 0.000 2.471 130 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 130 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 130 G C 1.760 176.655 174.900 -0.008 0.000 1.125 130 G CA 0.546 45.715 45.100 0.115 0.000 0.775 130 G HN 0.529 nan 8.290 nan 0.000 0.548 131 A N 0.294 123.029 122.820 -0.141 0.000 2.014 131 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 131 A C 1.978 179.439 177.584 -0.206 0.000 1.163 131 A CA 1.518 53.423 52.037 -0.218 0.000 0.652 131 A CB -0.454 18.339 19.000 -0.346 0.000 0.808 131 A HN 0.559 nan 8.150 nan 0.000 0.449 132 H N -2.040 116.967 119.070 -0.104 0.000 2.431 132 H HA 0.232 4.788 4.556 0.000 0.000 0.295 132 H C 2.016 177.278 175.328 -0.110 0.000 1.038 132 H CA 1.202 57.157 56.048 -0.156 0.000 1.360 132 H CB 0.086 29.669 29.762 -0.300 0.000 1.433 132 H HN 0.362 nan 8.280 nan 0.000 0.536 133 M N -0.543 119.085 119.600 0.047 0.000 2.691 133 M HA 0.185 4.665 4.480 -0.000 0.000 0.261 133 M C 2.448 178.790 176.300 0.070 0.000 1.227 133 M CA 0.626 55.976 55.300 0.083 0.000 1.197 133 M CB 0.411 33.123 32.600 0.187 0.000 1.294 133 M HN 0.278 nan 8.290 nan 0.000 0.508 134 A N 0.993 123.853 122.820 0.066 0.000 1.872 134 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 134 A C 1.811 179.405 177.584 0.017 0.000 1.187 134 A CA 1.541 53.601 52.037 0.039 0.000 0.614 134 A CB -0.763 18.259 19.000 0.037 0.000 0.826 134 A HN 0.415 nan 8.150 nan 0.000 0.442 135 N N 0.239 118.941 118.700 0.004 0.000 2.061 135 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 135 N C -0.705 174.801 175.510 -0.008 0.000 1.030 135 N CA 1.987 55.031 53.050 -0.010 0.000 0.856 135 N CB -1.623 36.844 38.487 -0.033 0.000 1.023 135 N HN 0.285 nan 8.380 nan 0.000 0.424 136 P HA -0.105 nan 4.420 nan 0.000 0.216 136 P C 1.648 178.948 177.300 -0.000 0.000 1.150 136 P CA 0.967 64.065 63.100 -0.003 0.000 0.843 136 P CB 0.011 31.712 31.700 0.002 0.000 0.787 137 L N -1.637 119.590 121.223 0.007 0.000 2.007 137 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 137 L C 2.494 179.367 176.870 0.004 0.000 1.073 137 L CA 1.265 56.110 54.840 0.007 0.000 0.744 137 L CB -1.208 40.859 42.059 0.013 0.000 0.898 137 L HN -0.088 nan 8.230 nan 0.000 0.435 138 L N -0.312 120.913 121.223 0.004 0.000 2.129 138 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 138 L C 2.720 179.592 176.870 0.002 0.000 1.087 138 L CA 1.317 56.160 54.840 0.006 0.000 0.757 138 L CB -0.625 41.439 42.059 0.008 0.000 0.896 138 L HN 0.264 nan 8.230 nan 0.000 0.434 139 R N 0.038 120.535 120.500 -0.005 0.000 2.189 139 R HA -0.126 4.214 4.340 -0.000 0.000 0.223 139 R C 2.159 178.454 176.300 -0.008 0.000 1.092 139 R CA 0.745 56.839 56.100 -0.010 0.000 0.989 139 R CB -0.111 30.178 30.300 -0.019 0.000 0.876 139 R HN 0.287 nan 8.270 nan 0.000 0.457 140 K N 0.160 120.557 120.400 -0.005 0.000 2.288 140 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 140 K C 0.536 177.136 176.600 -0.001 0.000 1.048 140 K CA 0.451 56.736 56.287 -0.004 0.000 0.956 140 K CB 0.330 32.828 32.500 -0.003 0.000 0.746 140 K HN -0.064 nan 8.250 nan 0.000 0.461 145 K N 0.843 121.260 120.400 0.029 0.000 2.426 145 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 145 K C 0.070 176.693 176.600 0.038 0.000 1.028 145 K CA 0.699 57.003 56.287 0.028 0.000 1.047 145 K CB 0.360 32.870 32.500 0.017 0.000 0.821 145 K HN 0.173 nan 8.250 nan 0.000 0.513 146 T N 2.119 116.708 114.554 0.059 0.000 2.767 146 T HA 0.134 4.484 4.350 -0.000 0.000 0.288 146 T C 0.226 174.988 174.700 0.103 0.000 0.963 146 T CA -0.609 61.534 62.100 0.072 0.000 1.019 146 T CB 1.474 70.396 68.868 0.089 0.000 0.923 146 T HN 0.207 nan 8.240 nan 0.000 0.468 147 T N -0.546 114.030 114.554 0.038 0.000 2.927 147 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 147 T C 1.674 176.265 174.700 -0.181 0.000 0.998 147 T CA -0.913 61.182 62.100 -0.008 0.000 1.019 147 T CB 0.779 69.632 68.868 -0.025 0.000 1.061 147 T HN 0.192 nan 8.240 nan 0.000 0.518 148 V N 1.258 120.932 119.914 -0.400 0.000 2.392 148 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 148 V C 2.793 178.679 176.094 -0.347 0.000 1.059 148 V CA 1.720 63.583 62.300 -0.728 0.000 1.051 148 V CB -1.428 30.027 31.823 -0.614 0.000 0.658 148 V HN 0.775 nan 8.190 nan 0.000 0.455 149 Q N 0.268 119.953 119.800 -0.192 0.000 2.016 149 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 149 Q C 2.346 178.294 176.000 -0.087 0.000 0.978 149 Q CA 1.875 57.611 55.803 -0.111 0.000 0.833 149 Q CB -0.934 27.764 28.738 -0.068 0.000 0.895 149 Q HN 0.485 nan 8.270 nan 0.000 0.427 150 V N 0.923 120.794 119.914 -0.072 0.000 2.252 150 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 150 V C 2.160 178.228 176.094 -0.042 0.000 1.056 150 V CA 1.993 64.268 62.300 -0.041 0.000 1.022 150 V CB -1.251 30.559 31.823 -0.022 0.000 0.641 150 V HN 0.475 nan 8.190 nan 0.000 0.445 151 A N -0.546 122.235 122.820 -0.065 0.000 1.851 151 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 151 A C 2.292 179.849 177.584 -0.045 0.000 1.195 151 A CA 2.211 54.225 52.037 -0.039 0.000 0.622 151 A CB -0.731 18.246 19.000 -0.038 0.000 0.831 151 A HN 0.629 nan 8.150 nan 0.000 0.444 152 E N -0.537 119.607 120.200 -0.092 0.000 2.160 152 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 152 E C 1.975 178.564 176.600 -0.018 0.000 0.991 152 E CA 1.454 57.823 56.400 -0.052 0.000 0.810 152 E CB -0.108 29.549 29.700 -0.073 0.000 0.742 152 E HN 0.774 nan 8.360 nan 0.000 0.466 153 E N -0.269 119.916 120.200 -0.025 0.000 2.028 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 153 E C 1.978 178.575 176.600 -0.006 0.000 0.988 153 E CA 1.020 57.415 56.400 -0.009 0.000 0.799 153 E CB -0.159 29.533 29.700 -0.013 0.000 0.755 153 E HN 0.337 nan 8.360 nan 0.000 0.447 154 A N 1.434 124.250 122.820 -0.008 0.000 1.892 154 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 154 A C 2.139 179.716 177.584 -0.011 0.000 1.188 154 A CA 1.541 53.576 52.037 -0.005 0.000 0.631 154 A CB -0.694 18.307 19.000 0.002 0.000 0.822 154 A HN 0.317 nan 8.150 nan 0.000 0.447 155 I N -0.112 120.453 120.570 -0.008 0.000 2.127 155 I HA -0.203 3.966 4.170 -0.000 0.000 0.241 155 I C 2.535 178.619 176.117 -0.055 0.000 1.075 155 I CA 1.407 62.696 61.300 -0.019 0.000 1.334 155 I CB -1.400 36.604 38.000 0.006 0.000 1.040 155 I HN 0.158 nan 8.210 nan 0.000 0.405 156 V N 1.555 121.459 119.914 -0.016 0.000 2.490 156 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 156 V C 2.363 178.416 176.094 -0.068 0.000 1.061 156 V CA 1.981 64.273 62.300 -0.012 0.000 1.064 156 V CB -0.942 30.929 31.823 0.080 0.000 0.670 156 V HN 0.544 nan 8.190 nan 0.000 0.461 157 N N 0.498 119.172 118.700 -0.043 0.000 2.216 157 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 157 N C 1.906 177.377 175.510 -0.065 0.000 1.017 157 N CA 1.403 54.428 53.050 -0.042 0.000 0.861 157 N CB 0.078 38.558 38.487 -0.011 0.000 0.986 157 N HN 0.433 nan 8.380 nan 0.000 0.428 158 A N 1.723 124.505 122.820 -0.063 0.000 1.877 158 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 158 A C 2.260 179.778 177.584 -0.109 0.000 1.186 158 A CA 1.237 53.242 52.037 -0.053 0.000 0.620 158 A CB -0.462 18.515 19.000 -0.037 0.000 0.822 158 A HN 0.278 nan 8.150 nan 0.000 0.443 159 M N -0.713 118.756 119.600 -0.219 0.000 2.149 159 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 159 M C 2.155 178.290 176.300 -0.275 0.000 1.064 159 M CA 1.888 56.967 55.300 -0.369 0.000 1.102 159 M CB -1.279 30.800 32.600 -0.868 0.000 1.369 159 M HN 0.616 nan 8.290 nan 0.000 0.408 160 R N 0.174 120.531 120.500 -0.238 0.000 2.062 160 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 160 R C 2.120 178.205 176.300 -0.358 0.000 1.136 160 R CA 1.529 57.459 56.100 -0.283 0.000 0.948 160 R CB -0.244 29.893 30.300 -0.272 0.000 0.845 160 R HN 0.174 nan 8.270 nan 0.000 0.430 161 V N 1.917 121.725 119.914 -0.178 0.000 2.282 161 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 161 V C 2.433 178.564 176.094 0.062 0.000 1.057 161 V CA 2.014 64.328 62.300 0.023 0.000 1.032 161 V CB -0.513 31.366 31.823 0.093 0.000 0.645 161 V HN 0.380 nan 8.190 nan 0.000 0.447 162 L N -1.455 119.783 121.223 0.026 0.000 2.131 162 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 162 L C 2.486 179.356 176.870 -0.001 0.000 1.092 162 L CA 1.847 56.708 54.840 0.034 0.000 0.759 162 L CB -0.721 41.347 42.059 0.015 0.000 0.903 162 L HN 0.408 nan 8.230 nan 0.000 0.435 163 Y N -0.528 119.689 120.300 -0.138 0.000 2.373 163 Y HA -0.228 4.322 4.550 0.000 0.000 0.293 163 Y C 2.305 178.228 175.900 0.038 0.000 1.129 163 Y CA 1.035 59.081 58.100 -0.091 0.000 1.226 163 Y CB -0.182 38.199 38.460 -0.131 0.000 1.000 163 Y HN 0.050 nan 8.280 nan 0.000 0.549 164 Y N 0.001 120.283 120.300 -0.029 0.000 2.184 164 Y HA -0.063 4.487 4.550 0.000 0.000 0.290 164 Y C 2.074 177.930 175.900 -0.074 0.000 1.129 164 Y CA 1.352 59.403 58.100 -0.082 0.000 1.144 164 Y CB -0.186 38.236 38.460 -0.063 0.000 0.995 164 Y HN -0.014 nan 8.280 nan 0.000 0.513 165 R N -0.521 120.057 120.500 0.129 0.000 2.404 165 R HA 0.125 4.465 4.340 -0.000 0.000 0.237 165 R C -0.422 175.798 176.300 -0.133 0.000 0.907 165 R CA 0.119 56.271 56.100 0.086 0.000 1.063 165 R CB -0.222 30.220 30.300 0.236 0.000 1.134 165 R HN 0.148 nan 8.270 nan 0.000 0.529 166 D N 0.926 121.068 120.400 -0.429 0.000 2.359 166 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 166 D C 0.541 176.622 176.300 -0.364 0.000 1.118 166 D CA -0.291 53.188 54.000 -0.869 0.000 0.844 166 D CB 1.537 41.681 40.800 -1.093 0.000 1.059 166 D HN 0.082 nan 8.370 nan 0.000 0.493 167 A N 4.867 127.546 122.820 -0.234 0.000 2.239 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 167 A C 1.316 178.858 177.584 -0.068 0.000 1.171 167 A CA 0.452 52.427 52.037 -0.102 0.000 0.768 167 A CB -0.015 18.962 19.000 -0.037 0.000 0.790 167 A HN 0.397 nan 8.150 nan 0.000 0.478 168 R N 0.172 120.615 120.500 -0.096 0.000 2.629 168 R HA 0.156 4.496 4.340 -0.000 0.000 0.386 168 R C -0.029 176.268 176.300 -0.004 0.000 1.071 168 R CA 0.531 56.616 56.100 -0.025 0.000 1.104 168 R CB -0.199 30.102 30.300 0.001 0.000 1.370 168 R HN 0.551 nan 8.270 nan 0.000 0.574 169 S N -1.047 114.647 115.700 -0.009 0.000 2.690 169 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 169 S C 0.082 174.803 174.600 0.203 0.000 1.138 169 S CA -0.559 57.686 58.200 0.076 0.000 1.013 169 S CB 2.581 65.819 63.200 0.064 0.000 1.053 169 S HN 0.026 nan 8.310 nan 0.000 0.539 170 S N -0.658 115.176 115.700 0.222 0.000 2.600 170 S HA 0.466 4.936 4.470 -0.000 0.000 0.300 170 S C 0.644 175.273 174.600 0.048 0.000 1.087 170 S CA -0.919 57.407 58.200 0.210 0.000 0.965 170 S CB 1.672 64.951 63.200 0.132 0.000 1.089 170 S HN 0.846 nan 8.310 nan 0.000 0.496 171 R N 1.381 121.759 120.500 -0.203 0.000 2.200 171 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 171 R C -0.439 175.793 176.300 -0.113 0.000 1.033 171 R CA 0.608 56.341 56.100 -0.613 0.000 1.000 171 R CB -0.150 29.767 30.300 -0.638 0.000 0.906 171 R HN 0.616 nan 8.270 nan 0.000 0.462 172 N N -0.012 118.696 118.700 0.012 0.000 2.473 172 N HA 0.290 5.030 4.740 -0.000 0.000 0.291 172 N C -1.106 174.527 175.510 0.204 0.000 1.083 172 N CA -0.369 52.715 53.050 0.057 0.000 0.951 172 N CB 1.186 39.675 38.487 0.003 0.000 1.164 172 N HN 0.073 nan 8.380 nan 0.000 0.480 173 F N -2.130 117.799 119.950 -0.034 0.000 2.741 173 F HA 0.728 5.255 4.527 -0.000 0.000 0.313 173 F C -0.917 174.875 175.800 -0.013 0.000 1.153 173 F CA -1.074 56.917 58.000 -0.015 0.000 0.931 173 F CB 0.982 39.964 39.000 -0.029 0.000 1.335 173 F HN 0.189 nan 8.300 nan 0.000 0.460 174 S N 1.362 117.142 115.700 0.134 0.000 2.621 174 S HA 0.837 5.307 4.470 -0.000 0.000 0.302 174 S C -1.406 173.207 174.600 0.021 0.000 1.093 174 S CA -0.770 57.410 58.200 -0.033 0.000 1.017 174 S CB 1.829 65.034 63.200 0.007 0.000 1.077 174 S HN 0.822 nan 8.310 nan 0.000 0.517 175 L N 1.412 122.532 121.223 -0.172 0.000 2.455 175 L HA 0.849 5.189 4.340 -0.000 0.000 0.264 175 L C -1.414 175.266 176.870 -0.317 0.000 0.968 175 L CA -0.390 54.384 54.840 -0.111 0.000 0.827 175 L CB 1.585 43.677 42.059 0.054 0.000 1.317 175 L HN 0.795 nan 8.230 nan 0.000 0.407 176 A N 5.370 128.035 122.820 -0.257 0.000 2.414 176 A HA 0.831 5.151 4.320 -0.000 0.000 0.306 176 A C -1.327 176.230 177.584 -0.045 0.000 1.054 176 A CA -0.520 51.370 52.037 -0.245 0.000 0.724 176 A CB 1.403 20.187 19.000 -0.360 0.000 1.267 176 A HN 0.623 nan 8.150 nan 0.000 0.418 177 I N 2.540 123.120 120.570 0.017 0.000 2.474 177 I HA 0.427 4.597 4.170 -0.000 0.000 0.294 177 I C -0.949 175.238 176.117 0.117 0.000 1.005 177 I CA -0.689 60.670 61.300 0.099 0.000 1.113 177 I CB 1.876 39.932 38.000 0.095 0.000 1.289 177 I HN 0.376 nan 8.210 nan 0.000 0.436 178 I N 4.522 125.176 120.570 0.141 0.000 2.495 178 I HA 0.297 4.467 4.170 -0.000 0.000 0.277 178 I C -0.601 175.568 176.117 0.086 0.000 1.045 178 I CA -0.205 61.151 61.300 0.095 0.000 1.135 178 I CB 0.976 39.014 38.000 0.065 0.000 1.241 178 I HN 0.588 nan 8.210 nan 0.000 0.469 179 D N 5.803 126.270 120.400 0.111 0.000 2.192 179 D HA 0.176 4.816 4.640 -0.000 0.000 0.246 179 D C 1.018 177.345 176.300 0.045 0.000 1.042 179 D CA -0.354 53.711 54.000 0.109 0.000 0.847 179 D CB 2.367 43.285 40.800 0.196 0.000 1.186 179 D HN 0.562 nan 8.370 nan 0.000 0.461 180 K N 2.027 122.431 120.400 0.007 0.000 2.515 180 K HA -0.029 4.291 4.320 -0.000 0.000 0.196 180 K C 0.247 176.858 176.600 0.018 0.000 1.038 180 K CA 0.513 56.800 56.287 0.001 0.000 0.967 180 K CB 0.207 32.696 32.500 -0.018 0.000 0.780 180 K HN 0.175 nan 8.250 nan 0.000 0.483 184 L N 1.775 123.038 121.223 0.067 0.000 2.280 184 L HA 0.691 5.031 4.340 -0.000 0.000 0.287 184 L C -0.671 176.263 176.870 0.106 0.000 1.023 184 L CA -0.395 54.500 54.840 0.092 0.000 0.819 184 L CB 1.524 43.642 42.059 0.100 0.000 1.212 184 L HN 0.475 nan 8.230 nan 0.000 0.420 185 T N 5.162 119.780 114.554 0.107 0.000 2.788 185 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 185 T C -0.784 173.995 174.700 0.132 0.000 1.009 185 T CA -0.076 62.086 62.100 0.104 0.000 0.949 185 T CB 0.556 69.462 68.868 0.063 0.000 0.946 185 T HN 0.319 nan 8.240 nan 0.000 0.453 186 F N 4.473 124.434 119.950 0.018 0.000 2.325 186 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 186 F C 0.124 175.924 175.800 0.000 0.000 1.095 186 F CA -1.245 56.765 58.000 0.017 0.000 1.082 186 F CB 0.585 39.594 39.000 0.015 0.000 1.289 186 F HN 0.294 nan 8.300 nan 0.000 0.462 187 K N 6.398 126.812 120.400 0.023 0.000 2.267 187 K HA 0.320 4.640 4.320 -0.000 0.000 0.282 187 K C -0.356 176.254 176.600 0.017 0.000 1.078 187 K CA -0.546 55.758 56.287 0.027 0.000 0.903 187 K CB 1.398 33.862 32.500 -0.059 0.000 1.111 187 K HN 0.537 nan 8.250 nan 0.000 0.475 188 K N 1.579 122.052 120.400 0.121 0.000 2.139 188 K HA 0.215 4.535 4.320 -0.000 0.000 0.243 188 K C -0.189 176.383 176.600 -0.046 0.000 0.983 188 K CA -0.811 55.534 56.287 0.097 0.000 0.890 188 K CB 0.926 33.530 32.500 0.173 0.000 1.090 188 K HN 0.528 nan 8.250 nan 0.000 0.445 189 N N 0.201 118.853 118.700 -0.081 0.000 2.740 189 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 189 N C -1.135 174.233 175.510 -0.236 0.000 1.062 189 N CA 0.092 53.066 53.050 -0.127 0.000 0.704 189 N CB -0.981 37.466 38.487 -0.066 0.000 0.968 189 N HN 0.226 nan 8.380 nan 0.000 0.547 190 L N 0.274 121.217 121.223 -0.468 0.000 2.479 190 L HA 0.448 4.788 4.340 -0.000 0.000 0.248 190 L C 0.725 177.269 176.870 -0.543 0.000 1.205 190 L CA 0.517 54.967 54.840 -0.650 0.000 0.817 190 L CB 0.560 41.857 42.059 -1.270 0.000 1.162 190 L HN 0.206 nan 8.230 nan 0.000 0.486 191 Q N -0.648 118.964 119.800 -0.314 0.000 2.377 191 Q HA 0.404 4.744 4.340 -0.000 0.000 0.279 191 Q C -1.599 174.463 176.000 0.103 0.000 1.049 191 Q CA -0.796 54.968 55.803 -0.065 0.000 0.825 191 Q CB 2.726 31.424 28.738 -0.068 0.000 1.401 191 Q HN 0.270 nan 8.270 nan 0.000 0.404 192 V N 3.301 123.268 119.914 0.089 0.000 2.479 192 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 192 V C 0.138 176.253 176.094 0.035 0.000 1.031 192 V CA 0.444 62.771 62.300 0.045 0.000 1.038 192 V CB 0.540 32.278 31.823 -0.142 0.000 0.981 192 V HN 0.585 nan 8.190 nan 0.000 0.478 193 E N 3.535 123.770 120.200 0.058 0.000 2.339 193 E HA 0.435 4.785 4.350 -0.000 0.000 0.262 193 E C -0.079 176.567 176.600 0.077 0.000 0.934 193 E CA -0.972 55.469 56.400 0.068 0.000 0.802 193 E CB 1.028 30.760 29.700 0.053 0.000 1.275 193 E HN 0.655 nan 8.360 nan 0.000 0.427 194 N N 0.292 119.049 118.700 0.095 0.000 2.738 194 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 194 N C -0.509 175.080 175.510 0.131 0.000 1.047 194 N CA 0.740 53.851 53.050 0.102 0.000 0.707 194 N CB -1.414 37.117 38.487 0.073 0.000 0.937 194 N HN 0.454 nan 8.380 nan 0.000 0.545 195 M N 0.379 120.093 119.600 0.190 0.000 2.314 195 M HA 0.224 4.704 4.480 -0.000 0.000 0.342 195 M C 0.767 177.173 176.300 0.176 0.000 1.171 195 M CA -0.003 55.440 55.300 0.239 0.000 1.098 195 M CB 1.379 34.204 32.600 0.375 0.000 1.559 195 M HN -0.141 nan 8.290 nan 0.000 0.459 196 K N 1.689 122.130 120.400 0.068 0.000 2.253 196 K HA 0.194 4.514 4.320 -0.000 0.000 0.277 196 K C -0.710 175.760 176.600 -0.217 0.000 1.053 196 K CA 0.121 56.435 56.287 0.046 0.000 0.892 196 K CB 1.134 33.713 32.500 0.132 0.000 1.102 196 K HN 0.750 nan 8.250 nan 0.000 0.469 197 W N 0.636 121.918 121.300 -0.030 0.000 2.520 197 W HA 0.014 4.674 4.660 -0.000 0.000 0.272 197 W C 1.489 177.730 176.519 -0.463 0.000 0.984 197 W CA -0.345 56.802 57.345 -0.329 0.000 1.314 197 W CB 0.577 29.953 29.460 -0.140 0.000 0.945 197 W HN 0.690 nan 8.180 nan 0.000 0.596 198 D N 1.609 122.014 120.400 0.009 0.000 2.133 198 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 198 D C 1.831 178.102 176.300 -0.047 0.000 0.997 198 D CA 2.043 56.049 54.000 0.011 0.000 0.840 198 D CB -0.103 40.751 40.800 0.091 0.000 0.947 198 D HN 0.253 nan 8.370 nan 0.000 0.452 199 F N 0.675 120.664 119.950 0.066 0.000 2.307 199 F HA 0.011 4.538 4.527 -0.000 0.000 0.301 199 F C 2.184 178.018 175.800 0.057 0.000 1.076 199 F CA 0.747 58.770 58.000 0.039 0.000 1.383 199 F CB -1.064 37.937 39.000 0.001 0.000 1.055 199 F HN -0.068 nan 8.300 nan 0.000 0.526 200 A N 2.085 124.592 122.820 -0.521 0.000 2.076 200 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 200 A C 2.415 179.971 177.584 -0.047 0.000 1.160 200 A CA 1.893 53.787 52.037 -0.238 0.000 0.653 200 A CB -0.849 18.025 19.000 -0.210 0.000 0.801 200 A HN 0.694 nan 8.150 nan 0.000 0.455 201 K N -0.923 119.459 120.400 -0.029 0.000 2.217 201 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 201 K C 0.212 176.829 176.600 0.029 0.000 1.051 201 K CA 1.410 57.698 56.287 0.003 0.000 0.952 201 K CB -0.194 32.309 32.500 0.006 0.000 0.736 201 K HN 0.238 nan 8.250 nan 0.000 0.453 202 D N 0.989 121.425 120.400 0.059 0.000 2.340 202 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 202 D C 0.210 176.551 176.300 0.069 0.000 1.039 202 D CA 0.293 54.333 54.000 0.067 0.000 0.866 202 D CB 0.281 41.135 40.800 0.090 0.000 0.913 202 D HN 0.188 nan 8.370 nan 0.000 0.523 203 I N 3.094 123.710 120.570 0.078 0.000 2.291 203 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 203 I C 0.471 176.616 176.117 0.047 0.000 1.050 203 I CA -0.414 60.933 61.300 0.077 0.000 1.245 203 I CB 0.397 38.465 38.000 0.112 0.000 1.405 203 I HN -0.169 nan 8.210 nan 0.000 0.478 204 K N 4.960 125.376 120.400 0.027 0.000 2.371 204 K HA 0.770 5.090 4.320 -0.000 0.000 0.251 204 K C 0.069 176.655 176.600 -0.023 0.000 0.934 204 K CA -0.405 55.885 56.287 0.005 0.000 0.798 204 K CB 2.369 34.864 32.500 -0.008 0.000 1.204 204 K HN 0.665 nan 8.250 nan 0.000 0.427 205 G N 2.005 110.778 108.800 -0.045 0.000 2.697 205 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.240 205 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.240 205 G C -0.382 174.482 174.900 -0.059 0.000 1.346 205 G CA 0.432 45.435 45.100 -0.161 0.000 0.887 205 G HN 1.078 nan 8.290 nan 0.000 0.569 206 Y N -1.926 118.383 120.300 0.015 0.000 2.742 206 Y HA 0.621 5.171 4.550 -0.000 0.000 0.248 206 Y C 1.248 177.156 175.900 0.013 0.000 1.132 206 Y CA 0.144 58.254 58.100 0.016 0.000 1.142 206 Y CB -0.036 38.433 38.460 0.015 0.000 1.222 206 Y HN 1.806 nan 8.280 nan 0.000 0.575 207 G N 0.681 109.454 108.800 -0.045 0.000 4.259 207 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.131 207 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.131 207 G C 0.932 175.797 174.900 -0.059 0.000 2.033 207 G CA 0.284 45.382 45.100 -0.004 0.000 0.934 207 G HN 0.384 nan 8.290 nan 0.000 0.285 208 T N -0.685 113.800 114.554 -0.116 0.000 3.014 208 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 208 T C 1.022 175.655 174.700 -0.112 0.000 1.060 208 T CA 0.976 63.023 62.100 -0.088 0.000 1.040 208 T CB 0.443 69.275 68.868 -0.060 0.000 0.971 208 T HN 0.475 nan 8.240 nan 0.000 0.497 209 Q N 1.334 121.023 119.800 -0.185 0.000 2.315 209 Q HA 0.122 4.462 4.340 -0.000 0.000 0.289 209 Q C 0.607 176.550 176.000 -0.094 0.000 1.044 209 Q CA 0.373 56.083 55.803 -0.155 0.000 0.920 209 Q CB 0.631 29.237 28.738 -0.220 0.000 1.214 209 Q HN 0.362 nan 8.270 nan 0.000 0.392 210 K N 3.580 123.941 120.400 -0.065 0.000 2.365 210 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 210 K C 0.691 177.272 176.600 -0.032 0.000 1.079 210 K CA 0.230 56.492 56.287 -0.041 0.000 0.979 210 K CB 0.361 32.842 32.500 -0.031 0.000 0.929 210 K HN 0.661 nan 8.250 nan 0.000 0.523 211 I N 0.000 120.549 120.570 -0.035 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 211 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494