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 7kme_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.336 61.300 0.060 0.000 1.566 16 I CB 0.000 38.022 38.000 0.036 0.000 1.214 17 V N 5.786 125.739 119.914 0.065 0.000 2.350 17 V HA 0.446 4.513 4.120 -0.088 0.000 0.276 17 V C 0.636 176.768 176.094 0.064 0.000 1.028 17 V CA -0.329 62.005 62.300 0.058 0.000 0.860 17 V CB 1.019 32.875 31.823 0.055 0.000 0.990 17 V HN 0.855 nan 8.190 nan 0.000 0.453 18 E N 1.854 122.085 120.200 0.051 0.000 2.468 18 E HA -0.153 4.144 4.350 -0.088 0.000 0.264 18 E C 0.527 177.161 176.600 0.057 0.000 1.069 18 E CA 0.901 57.331 56.400 0.050 0.000 0.768 18 E CB -1.187 28.546 29.700 0.055 0.000 1.332 18 E HN 0.991 nan 8.360 nan 0.000 0.398 19 G N -0.575 108.254 108.800 0.047 0.000 2.702 19 G HA2 0.694 4.601 3.960 -0.088 0.000 0.254 19 G HA3 0.694 4.601 3.960 -0.088 0.000 0.254 19 G C -0.233 174.682 174.900 0.025 0.000 1.380 19 G CA 0.032 45.156 45.100 0.040 0.000 1.042 19 G HN 0.096 nan 8.290 nan 0.000 0.557 20 S N -0.887 114.821 115.700 0.014 0.000 2.661 20 S HA 0.447 4.864 4.470 -0.088 0.000 0.285 20 S C -1.543 173.055 174.600 -0.004 0.000 1.138 20 S CA -0.650 57.556 58.200 0.010 0.000 0.855 20 S CB 1.833 65.042 63.200 0.015 0.000 1.136 20 S HN 0.513 nan 8.310 nan 0.000 0.484 21 D N 2.115 122.518 120.400 0.005 0.000 2.425 21 D HA 0.418 5.005 4.640 -0.088 0.000 0.247 21 D C 0.271 176.582 176.300 0.019 0.000 1.147 21 D CA 0.147 54.150 54.000 0.006 0.000 0.879 21 D CB 0.801 41.623 40.800 0.036 0.000 1.179 21 D HN 0.620 nan 8.370 nan 0.000 0.456 22 A N 3.067 125.892 122.820 0.008 0.000 2.406 22 A HA 0.124 4.391 4.320 -0.088 0.000 0.243 22 A C 0.644 178.277 177.584 0.082 0.000 1.082 22 A CA -0.246 51.793 52.037 0.003 0.000 0.786 22 A CB 0.325 19.290 19.000 -0.058 0.000 1.029 22 A HN 0.542 nan 8.150 nan 0.000 0.495 23 E N 0.020 120.217 120.200 -0.005 0.000 2.369 23 E HA 0.297 4.594 4.350 -0.088 0.000 0.255 23 E C -0.537 175.989 176.600 -0.124 0.000 1.172 23 E CA -0.306 56.067 56.400 -0.044 0.000 0.932 23 E CB 0.688 30.353 29.700 -0.058 0.000 1.040 23 E HN 0.562 nan 8.360 nan 0.000 0.454 24 I N 1.266 121.706 120.570 -0.217 0.000 2.496 24 I HA 0.046 4.163 4.170 -0.088 0.000 0.285 24 I C 1.230 177.277 176.117 -0.117 0.000 1.080 24 I CA 0.722 61.858 61.300 -0.274 0.000 1.404 24 I CB 0.444 38.281 38.000 -0.273 0.000 1.403 24 I HN 0.868 nan 8.210 nan 0.000 0.539 25 G N 5.257 114.012 108.800 -0.076 0.000 2.155 25 G HA2 -0.345 3.562 3.960 -0.088 0.000 0.257 25 G HA3 -0.345 3.562 3.960 -0.088 0.000 0.257 25 G C 0.945 175.683 174.900 -0.270 0.000 0.983 25 G CA 0.610 45.630 45.100 -0.133 0.000 0.676 25 G HN 0.703 nan 8.290 nan 0.000 0.528 26 M N 0.410 119.854 119.600 -0.260 0.000 2.374 26 M HA 0.133 4.560 4.480 -0.088 0.000 0.264 26 M C 1.459 177.415 176.300 -0.573 0.000 1.067 26 M CA 2.029 57.133 55.300 -0.326 0.000 1.103 26 M CB 0.169 32.641 32.600 -0.214 0.000 1.402 26 M HN 0.721 nan 8.290 nan 0.000 0.444 27 S N 0.445 115.742 115.700 -0.672 0.000 2.440 27 S HA 0.347 4.764 4.470 -0.088 0.000 0.142 27 S C -2.125 171.773 174.600 -1.169 0.000 1.578 27 S CA -1.135 56.400 58.200 -1.108 0.000 1.260 27 S CB 0.616 63.466 63.200 -0.582 0.000 1.407 27 S HN 0.215 nan 8.310 nan 0.000 0.392 28 P HA 0.086 nan 4.420 nan 0.000 0.239 28 P C 0.493 177.568 177.300 -0.375 0.000 1.184 28 P CA 0.306 63.039 63.100 -0.611 0.000 0.760 28 P CB -0.474 30.973 31.700 -0.421 0.000 0.884 29 W N -1.184 120.089 121.300 -0.046 0.000 3.220 29 W HA 0.430 5.042 4.660 -0.080 0.000 0.328 29 W C 0.527 177.054 176.519 0.015 0.000 1.205 29 W CA -0.630 56.695 57.345 -0.033 0.000 1.773 29 W CB -1.325 28.100 29.460 -0.058 0.000 1.086 29 W HN -0.179 nan 8.180 nan 0.000 0.622 30 Q N 2.566 122.400 119.800 0.056 0.000 2.263 30 Q HA 0.276 4.563 4.340 -0.088 0.000 0.270 30 Q C -0.669 175.464 176.000 0.222 0.000 1.104 30 Q CA 0.157 56.029 55.803 0.115 0.000 0.909 30 Q CB 0.669 29.346 28.738 -0.101 0.000 1.214 30 Q HN 0.126 nan 8.270 nan 0.000 0.400 31 V N 5.965 126.040 119.914 0.269 0.000 2.532 31 V HA 0.399 4.466 4.120 -0.088 0.000 0.295 31 V C 0.049 176.370 176.094 0.379 0.000 1.041 31 V CA -0.786 61.685 62.300 0.284 0.000 0.926 31 V CB 1.594 33.545 31.823 0.214 0.000 0.992 31 V HN 0.931 nan 8.190 nan 0.000 0.457 32 M N 5.419 125.199 119.600 0.299 0.000 2.129 32 M HA 0.497 4.924 4.480 -0.088 0.000 0.348 32 M C -1.373 175.025 176.300 0.163 0.000 1.116 32 M CA -0.448 54.981 55.300 0.215 0.000 1.022 32 M CB 0.919 33.431 32.600 -0.147 0.000 1.599 32 M HN 0.556 nan 8.290 nan 0.000 0.449 33 L N 5.805 127.140 121.223 0.187 0.000 2.281 33 L HA 0.421 4.708 4.340 -0.088 0.000 0.285 33 L C -1.471 175.521 176.870 0.203 0.000 1.074 33 L CA -0.183 54.754 54.840 0.161 0.000 0.817 33 L CB 0.725 42.857 42.059 0.122 0.000 1.168 33 L HN 0.739 nan 8.230 nan 0.000 0.434 34 F N 4.381 124.328 119.950 -0.004 0.000 2.540 34 F HA 0.483 4.966 4.527 -0.073 0.000 0.317 34 F C 0.357 176.144 175.800 -0.021 0.000 1.104 34 F CA -0.670 57.315 58.000 -0.025 0.000 0.913 34 F CB 1.541 40.514 39.000 -0.045 0.000 1.170 34 F HN 0.396 nan 8.300 nan 0.000 0.450 35 R N 1.404 121.644 120.500 -0.433 0.000 2.611 35 R HA 0.401 4.688 4.340 -0.088 0.000 0.243 35 R C -0.479 175.624 176.300 -0.328 0.000 1.260 35 R CA -0.401 55.496 56.100 -0.337 0.000 1.095 35 R CB 0.762 30.842 30.300 -0.366 0.000 1.259 35 R HN 0.621 nan 8.270 nan 0.000 0.575 36 S N 1.451 117.094 115.700 -0.095 0.000 2.448 36 S HA 0.248 4.665 4.470 -0.088 0.000 0.279 36 S C -1.981 172.565 174.600 -0.089 0.000 1.195 36 S CA -1.542 56.607 58.200 -0.085 0.000 1.051 36 S CB 0.356 63.527 63.200 -0.048 0.000 0.948 36 S HN 0.368 nan 8.310 nan 0.000 0.493 37 P HA 0.045 nan 4.420 nan 0.000 0.269 37 P C -0.860 176.315 177.300 -0.210 0.000 1.217 37 P CA -0.151 62.878 63.100 -0.117 0.000 0.783 37 P CB 0.354 31.994 31.700 -0.100 0.000 0.898 38 Q N 1.659 121.326 119.800 -0.221 0.000 2.452 38 Q HA 0.144 4.431 4.340 -0.088 0.000 0.230 38 Q C 0.137 175.778 176.000 -0.598 0.000 1.180 38 Q CA 0.170 55.730 55.803 -0.405 0.000 0.914 38 Q CB 0.223 28.945 28.738 -0.026 0.000 1.408 38 Q HN 0.529 nan 8.270 nan 0.000 0.520 39 E N 1.371 120.997 120.200 -0.956 0.000 2.413 39 E HA 0.401 4.698 4.350 -0.088 0.000 0.277 39 E C -1.074 175.176 176.600 -0.584 0.000 0.958 39 E CA -1.011 55.039 56.400 -0.584 0.000 0.779 39 E CB 1.341 30.874 29.700 -0.278 0.000 1.278 39 E HN 0.261 nan 8.360 nan 0.000 0.456 40 L N 2.458 123.581 121.223 -0.166 0.000 2.477 40 L HA 0.013 4.300 4.340 -0.088 0.000 0.272 40 L C -0.086 176.781 176.870 -0.006 0.000 1.157 40 L CA -0.243 54.613 54.840 0.026 0.000 0.889 40 L CB 0.396 42.508 42.059 0.089 0.000 1.158 40 L HN 0.659 nan 8.230 nan 0.000 0.473 41 L N 5.267 126.504 121.223 0.023 0.000 2.130 41 L HA 0.182 4.469 4.340 -0.088 0.000 0.200 41 L C 0.412 177.330 176.870 0.080 0.000 1.075 41 L CA 0.912 55.769 54.840 0.029 0.000 0.768 41 L CB -0.168 41.900 42.059 0.015 0.000 0.933 41 L HN 0.716 nan 8.230 nan 0.000 0.451 42 c N -3.285 115.385 118.600 0.117 0.000 3.249 42 c HA 0.621 5.138 4.570 -0.088 0.000 0.350 42 c C 0.391 174.605 174.090 0.206 0.000 1.431 42 c CA -1.010 55.404 56.329 0.142 0.000 1.209 42 c CB 0.795 43.352 42.510 0.078 0.000 1.546 42 c HN 0.441 nan 8.230 nan 0.000 0.450 43 G N 0.000 108.929 108.800 0.214 0.000 2.547 43 G HA2 0.833 4.740 3.960 -0.088 0.000 0.291 43 G HA3 0.833 4.740 3.960 -0.088 0.000 0.291 43 G C -0.552 174.466 174.900 0.197 0.000 1.211 43 G CA 0.533 45.783 45.100 0.251 0.000 0.950 43 G HN 1.672 nan 8.290 nan 0.000 0.504 44 A N -0.913 122.035 122.820 0.213 0.000 2.467 44 A HA 0.863 5.130 4.320 -0.088 0.000 0.301 44 A C -0.454 177.255 177.584 0.208 0.000 1.126 44 A CA 0.196 52.346 52.037 0.189 0.000 0.632 44 A CB 1.087 20.192 19.000 0.174 0.000 1.331 44 A HN 2.223 nan 8.150 nan 0.000 0.482 45 S N -0.091 115.731 115.700 0.202 0.000 2.536 45 S HA 0.629 5.046 4.470 -0.088 0.000 0.271 45 S C -1.300 173.421 174.600 0.202 0.000 1.134 45 S CA -0.610 57.722 58.200 0.220 0.000 0.897 45 S CB 1.545 64.864 63.200 0.200 0.000 1.094 45 S HN 1.463 nan 8.310 nan 0.000 0.473 46 L N 4.824 126.175 121.223 0.214 0.000 2.260 46 L HA 0.477 4.764 4.340 -0.088 0.000 0.289 46 L C 0.649 177.601 176.870 0.136 0.000 1.057 46 L CA -0.468 54.480 54.840 0.179 0.000 0.811 46 L CB 0.666 42.821 42.059 0.160 0.000 1.184 46 L HN 1.010 nan 8.230 nan 0.000 0.429 47 I N 1.255 121.914 120.570 0.147 0.000 3.939 47 I HA 0.187 4.304 4.170 -0.088 0.000 0.313 47 I C 0.805 176.992 176.117 0.117 0.000 1.274 47 I CA 0.029 61.389 61.300 0.101 0.000 1.301 47 I CB 0.674 38.739 38.000 0.109 0.000 1.105 47 I HN 0.562 nan 8.210 nan 0.000 0.427 48 S N 0.995 116.820 115.700 0.208 0.000 2.973 48 S HA 0.275 4.692 4.470 -0.088 0.000 0.317 48 S C 0.028 174.861 174.600 0.389 0.000 1.196 48 S CA 0.159 58.525 58.200 0.276 0.000 0.894 48 S CB 0.977 64.369 63.200 0.319 0.000 1.292 48 S HN 0.303 nan 8.310 nan 0.000 0.614 49 D N -0.491 120.158 120.400 0.415 0.000 2.348 49 D HA 0.148 4.735 4.640 -0.088 0.000 0.211 49 D C 1.240 177.639 176.300 0.166 0.000 0.998 49 D CA 0.333 54.539 54.000 0.343 0.000 0.873 49 D CB -0.088 40.719 40.800 0.012 0.000 0.925 49 D HN 0.436 nan 8.370 nan 0.000 0.524 50 R N -1.500 119.078 120.500 0.131 0.000 2.531 50 R HA 0.205 4.492 4.340 -0.088 0.000 0.316 50 R C -0.875 175.243 176.300 -0.302 0.000 0.955 50 R CA -0.300 55.742 56.100 -0.096 0.000 1.120 50 R CB 0.667 30.856 30.300 -0.185 0.000 1.361 50 R HN 0.056 nan 8.270 nan 0.000 0.534 51 W N 0.204 121.563 121.300 0.099 0.000 2.739 51 W HA 0.447 5.054 4.660 -0.088 0.000 0.331 51 W C -0.685 175.893 176.519 0.099 0.000 1.049 51 W CA -0.642 56.756 57.345 0.088 0.000 1.234 51 W CB 1.834 31.331 29.460 0.061 0.000 1.404 51 W HN -0.377 nan 8.180 nan 0.000 0.477 52 V N 4.735 124.838 119.914 0.314 0.000 2.555 52 V HA 0.431 4.498 4.120 -0.088 0.000 0.302 52 V C -0.806 175.448 176.094 0.266 0.000 1.038 52 V CA -1.059 61.388 62.300 0.245 0.000 0.887 52 V CB 1.562 33.490 31.823 0.175 0.000 0.991 52 V HN 0.347 nan 8.190 nan 0.000 0.434 53 L N 4.434 125.794 121.223 0.228 0.000 2.309 53 L HA 0.850 5.137 4.340 -0.088 0.000 0.282 53 L C 0.024 177.006 176.870 0.186 0.000 1.036 53 L CA 1.031 56.001 54.840 0.217 0.000 0.806 53 L CB 1.738 43.912 42.059 0.191 0.000 1.220 53 L HN 0.856 nan 8.230 nan 0.000 0.429 54 T N 2.776 117.433 114.554 0.171 0.000 2.647 54 T HA 0.810 5.107 4.350 -0.088 0.000 0.295 54 T C -1.311 173.431 174.700 0.070 0.000 1.126 54 T CA -0.055 62.113 62.100 0.114 0.000 1.040 54 T CB 1.179 70.099 68.868 0.086 0.000 1.472 54 T HN 0.851 nan 8.240 nan 0.000 0.500 55 A N 0.518 123.322 122.820 -0.026 0.000 2.327 55 A HA 0.706 4.973 4.320 -0.088 0.000 0.283 55 A C 1.414 178.860 177.584 -0.231 0.000 1.127 55 A CA 0.251 52.216 52.037 -0.120 0.000 0.810 55 A CB 0.296 19.163 19.000 -0.222 0.000 1.066 55 A HN 1.141 nan 8.150 nan 0.000 0.492 56 A N 1.099 123.734 122.820 -0.308 0.000 2.070 56 A HA -0.138 4.129 4.320 -0.088 0.000 0.220 56 A C 1.714 179.037 177.584 -0.435 0.000 1.159 56 A CA 1.658 53.396 52.037 -0.499 0.000 0.656 56 A CB -0.946 17.455 19.000 -0.998 0.000 0.800 56 A HN 1.081 nan 8.150 nan 0.000 0.453 57 H N -2.186 116.751 119.070 -0.223 0.000 2.559 57 H HA -0.032 4.471 4.556 -0.088 0.000 0.273 57 H C 1.601 176.948 175.328 0.032 0.000 1.000 57 H CA 1.132 57.200 56.048 0.033 0.000 1.195 57 H CB -0.497 29.375 29.762 0.183 0.000 1.368 57 H HN 0.423 nan 8.280 nan 0.000 0.592 58 c N 1.112 119.514 118.600 -0.330 0.000 2.467 58 c HA 0.191 4.708 4.570 -0.088 0.000 0.279 58 c C 1.484 175.544 174.090 -0.051 0.000 1.347 58 c CA -0.132 56.100 56.329 -0.162 0.000 1.748 58 c CB -0.559 41.844 42.510 -0.177 0.000 1.977 58 c HN 0.361 nan 8.230 nan 0.000 0.501 59 L N -0.167 121.019 121.223 -0.061 0.000 2.358 59 L HA 0.384 4.671 4.340 -0.088 0.000 0.268 59 L C 0.378 177.237 176.870 -0.019 0.000 1.032 59 L CA -0.044 54.776 54.840 -0.034 0.000 0.805 59 L CB 0.801 42.838 42.059 -0.037 0.000 1.253 59 L HN -0.061 nan 8.230 nan 0.000 0.452 60 T N -0.756 113.778 114.554 -0.034 0.000 2.927 60 T HA 0.122 4.419 4.350 -0.088 0.000 0.281 60 T C 0.999 175.676 174.700 -0.039 0.000 0.998 60 T CA -0.655 61.421 62.100 -0.039 0.000 1.019 60 T CB 1.260 70.106 68.868 -0.036 0.000 1.061 60 T HN 0.577 nan 8.240 nan 0.000 0.518 61 E N 1.786 121.956 120.200 -0.050 0.000 2.130 61 E HA -0.211 4.086 4.350 -0.088 0.000 0.196 61 E C 0.981 177.561 176.600 -0.034 0.000 0.998 61 E CA 1.580 57.949 56.400 -0.052 0.000 0.806 61 E CB -0.406 29.252 29.700 -0.070 0.000 0.738 61 E HN 0.661 nan 8.360 nan 0.000 0.459 62 N N 0.858 119.539 118.700 -0.031 0.000 2.270 62 N HA 0.008 4.695 4.740 -0.088 0.000 0.198 62 N C 0.308 175.808 175.510 -0.017 0.000 1.117 62 N CA 0.179 53.216 53.050 -0.022 0.000 0.845 62 N CB 0.421 38.894 38.487 -0.022 0.000 0.980 62 N HN 0.006 nan 8.380 nan 0.000 0.486 63 D N 0.371 120.759 120.400 -0.020 0.000 2.349 63 D HA 0.139 4.726 4.640 -0.088 0.000 0.215 63 D C -0.013 176.279 176.300 -0.014 0.000 1.016 63 D CA 0.486 54.472 54.000 -0.023 0.000 0.870 63 D CB 0.619 41.401 40.800 -0.030 0.000 0.917 63 D HN 0.242 nan 8.370 nan 0.000 0.524 64 L N 0.223 121.447 121.223 0.001 0.000 2.388 64 L HA 0.465 4.752 4.340 -0.088 0.000 0.264 64 L C -1.146 175.754 176.870 0.049 0.000 0.998 64 L CA -0.909 53.946 54.840 0.026 0.000 0.817 64 L CB 2.418 44.487 42.059 0.018 0.000 1.338 64 L HN -0.271 nan 8.230 nan 0.000 0.414 65 L N 2.067 123.349 121.223 0.098 0.000 2.409 65 L HA 0.638 4.925 4.340 -0.088 0.000 0.262 65 L C -0.833 176.105 176.870 0.112 0.000 0.992 65 L CA -0.466 54.435 54.840 0.101 0.000 0.817 65 L CB 2.397 44.542 42.059 0.142 0.000 1.350 65 L HN 0.160 nan 8.230 nan 0.000 0.411 66 V N 3.531 123.487 119.914 0.071 0.000 2.378 66 V HA 0.546 4.613 4.120 -0.088 0.000 0.288 66 V C -0.401 175.719 176.094 0.043 0.000 1.016 66 V CA -0.669 61.676 62.300 0.074 0.000 0.840 66 V CB 1.730 33.598 31.823 0.075 0.000 0.994 66 V HN 0.621 nan 8.190 nan 0.000 0.431 67 R N 6.243 126.755 120.500 0.019 0.000 2.265 67 R HA 0.681 4.968 4.340 -0.088 0.000 0.328 67 R C -0.979 175.342 176.300 0.035 0.000 0.969 67 R CA -0.401 55.684 56.100 -0.026 0.000 0.832 67 R CB 1.545 31.746 30.300 -0.165 0.000 1.139 67 R HN 0.573 nan 8.270 nan 0.000 0.457 68 I N 0.609 121.215 120.570 0.060 0.000 2.562 68 I HA 0.455 4.572 4.170 -0.088 0.000 0.301 68 I C 1.035 177.206 176.117 0.091 0.000 1.003 68 I CA -0.606 60.758 61.300 0.107 0.000 1.127 68 I CB 2.019 40.093 38.000 0.123 0.000 1.304 68 I HN 0.894 nan 8.210 nan 0.000 0.446 69 G N 3.426 112.299 108.800 0.121 0.000 2.176 69 G HA2 -0.199 3.708 3.960 -0.088 0.000 0.232 69 G HA3 -0.199 3.708 3.960 -0.088 0.000 0.232 69 G C 0.162 175.110 174.900 0.080 0.000 0.986 69 G CA -0.470 44.699 45.100 0.115 0.000 0.643 69 G HN 0.602 nan 8.290 nan 0.000 0.522 70 K N -0.802 119.672 120.400 0.124 0.000 2.219 70 K HA 0.530 4.797 4.320 -0.088 0.000 0.258 70 K C 0.742 177.552 176.600 0.349 0.000 1.008 70 K CA 0.170 56.529 56.287 0.120 0.000 0.928 70 K CB 1.030 33.510 32.500 -0.033 0.000 0.983 70 K HN 0.337 nan 8.250 nan 0.000 0.484 71 H N -0.518 118.654 119.070 0.170 0.000 2.312 71 H HA 0.086 4.577 4.556 -0.108 0.000 0.215 71 H C 0.011 175.528 175.328 0.314 0.000 0.870 71 H CA 0.243 56.420 56.048 0.215 0.000 0.982 71 H CB 0.504 30.290 29.762 0.040 0.000 1.330 71 H HN 0.484 nan 8.280 nan 0.000 0.399 72 S N 1.047 116.792 115.700 0.076 0.000 2.545 72 S HA 0.181 4.598 4.470 -0.088 0.000 0.275 72 S C 1.367 175.887 174.600 -0.133 0.000 1.299 72 S CA -0.620 57.568 58.200 -0.021 0.000 1.048 72 S CB 0.970 64.151 63.200 -0.031 0.000 0.938 72 S HN 0.466 nan 8.310 nan 0.000 0.496 73 R N 2.666 123.078 120.500 -0.146 0.000 2.075 73 R HA -0.050 4.237 4.340 -0.088 0.000 0.232 73 R C 1.452 177.564 176.300 -0.314 0.000 1.126 73 R CA 1.967 57.802 56.100 -0.441 0.000 0.963 73 R CB -0.763 29.490 30.300 -0.078 0.000 0.858 73 R HN 0.729 nan 8.270 nan 0.000 0.435 74 T N -0.274 114.192 114.554 -0.146 0.000 3.000 74 T HA 0.166 4.463 4.350 -0.088 0.000 0.248 74 T C 0.673 175.334 174.700 -0.066 0.000 1.034 74 T CA 0.393 62.448 62.100 -0.076 0.000 1.060 74 T CB 0.180 69.033 68.868 -0.025 0.000 0.983 74 T HN 0.326 nan 8.240 nan 0.000 0.482 75 R N 0.737 121.195 120.500 -0.070 0.000 2.594 75 R HA 0.509 4.796 4.340 -0.088 0.000 0.272 75 R C -0.069 176.200 176.300 -0.052 0.000 1.074 75 R CA -0.322 55.752 56.100 -0.045 0.000 1.105 75 R CB -0.637 29.631 30.300 -0.054 0.000 1.008 75 R HN 0.465 nan 8.270 nan 0.000 0.472 76 Y N 0.357 120.587 120.300 -0.118 0.000 2.576 76 Y HA 0.465 4.989 4.550 -0.043 0.000 0.406 76 Y C 1.729 177.565 175.900 -0.105 0.000 1.381 76 Y CA 0.038 58.057 58.100 -0.134 0.000 1.763 76 Y CB 0.993 39.384 38.460 -0.114 0.000 1.736 76 Y HN 0.723 nan 8.280 nan 0.000 0.634 77 R N -0.838 119.201 120.500 -0.768 0.000 3.062 77 R HA 0.289 4.576 4.340 -0.088 0.000 0.161 77 R C 0.227 176.318 176.300 -0.348 0.000 0.778 77 R CA 0.588 56.290 56.100 -0.662 0.000 1.168 77 R CB 0.068 30.249 30.300 -0.197 0.000 1.618 77 R HN 0.764 nan 8.270 nan 0.000 0.566 78 N N 0.659 119.215 118.700 -0.240 0.000 2.200 78 N HA 0.178 4.865 4.740 -0.088 0.000 0.224 78 N C 0.807 176.236 175.510 -0.135 0.000 1.179 78 N CA 0.029 53.000 53.050 -0.131 0.000 0.877 78 N CB 1.075 39.520 38.487 -0.071 0.000 1.072 78 N HN 0.267 nan 8.380 nan 0.000 0.519 79 I N -0.561 119.874 120.570 -0.225 0.000 3.565 79 I HA 0.168 4.285 4.170 -0.088 0.000 0.287 79 I C -0.119 175.912 176.117 -0.142 0.000 1.193 79 I CA 0.304 61.464 61.300 -0.232 0.000 1.402 79 I CB 0.269 37.957 38.000 -0.520 0.000 1.284 79 I HN -0.050 nan 8.210 nan 0.000 0.454 80 E N 3.017 123.106 120.200 -0.185 0.000 2.283 80 E HA 0.403 4.700 4.350 -0.088 0.000 0.271 80 E C -0.842 175.740 176.600 -0.030 0.000 1.031 80 E CA -0.796 55.550 56.400 -0.091 0.000 0.868 80 E CB 1.210 30.839 29.700 -0.119 0.000 1.094 80 E HN 0.035 nan 8.360 nan 0.000 0.401 81 K N 1.948 122.363 120.400 0.025 0.000 2.259 81 K HA 0.479 4.746 4.320 -0.088 0.000 0.252 81 K C -0.726 175.902 176.600 0.047 0.000 0.936 81 K CA -0.677 55.642 56.287 0.053 0.000 0.810 81 K CB 1.785 34.327 32.500 0.070 0.000 1.143 81 K HN 0.581 nan 8.250 nan 0.000 0.427 82 I N 2.029 122.627 120.570 0.048 0.000 2.382 82 I HA 0.225 4.342 4.170 -0.088 0.000 0.286 82 I C -0.137 175.992 176.117 0.019 0.000 1.002 82 I CA -0.456 60.855 61.300 0.019 0.000 1.135 82 I CB 1.811 39.811 38.000 0.000 0.000 1.288 82 I HN 0.389 nan 8.210 nan 0.000 0.448 83 S N 6.072 121.785 115.700 0.021 0.000 2.648 83 S HA 0.679 5.096 4.470 -0.088 0.000 0.305 83 S C -0.413 174.191 174.600 0.007 0.000 1.094 83 S CA -0.900 57.308 58.200 0.013 0.000 0.983 83 S CB 2.360 65.569 63.200 0.014 0.000 1.101 83 S HN 0.475 nan 8.310 nan 0.000 0.514 84 M N 1.485 121.081 119.600 -0.006 0.000 2.409 84 M HA 0.494 4.921 4.480 -0.088 0.000 0.329 84 M C -1.187 175.094 176.300 -0.032 0.000 1.180 84 M CA -0.472 54.820 55.300 -0.014 0.000 1.053 84 M CB 0.891 33.480 32.600 -0.018 0.000 1.586 84 M HN 0.437 nan 8.290 nan 0.000 0.461 85 L N 1.166 122.366 121.223 -0.037 0.000 2.322 85 L HA 0.341 4.628 4.340 -0.088 0.000 0.279 85 L C 0.839 177.661 176.870 -0.080 0.000 1.036 85 L CA -0.192 54.610 54.840 -0.063 0.000 0.807 85 L CB 1.574 43.602 42.059 -0.050 0.000 1.226 85 L HN 0.819 nan 8.230 nan 0.000 0.433 86 E N 1.394 121.527 120.200 -0.112 0.000 2.251 86 E HA 0.119 4.416 4.350 -0.088 0.000 0.194 86 E C -0.069 176.452 176.600 -0.132 0.000 0.964 86 E CA 0.493 56.830 56.400 -0.105 0.000 0.868 86 E CB 0.836 30.470 29.700 -0.110 0.000 0.828 86 E HN 0.342 nan 8.360 nan 0.000 0.481 87 K N 0.476 120.767 120.400 -0.181 0.000 2.578 87 K HA 0.357 4.624 4.320 -0.088 0.000 0.269 87 K C -1.560 174.835 176.600 -0.343 0.000 0.941 87 K CA -0.514 55.591 56.287 -0.304 0.000 0.847 87 K CB 1.744 33.997 32.500 -0.412 0.000 1.397 87 K HN 0.006 nan 8.250 nan 0.000 0.422 88 I N 3.073 123.386 120.570 -0.428 0.000 2.404 88 I HA 0.361 4.478 4.170 -0.088 0.000 0.293 88 I C -1.077 174.735 176.117 -0.509 0.000 0.992 88 I CA -0.904 60.228 61.300 -0.281 0.000 1.149 88 I CB 1.109 39.031 38.000 -0.130 0.000 1.315 88 I HN 0.443 nan 8.210 nan 0.000 0.446 89 Y N 6.231 126.622 120.300 0.151 0.000 2.326 89 Y HA 0.521 5.017 4.550 -0.089 0.000 0.331 89 Y C -0.177 175.931 175.900 0.346 0.000 0.962 89 Y CA -0.586 57.655 58.100 0.236 0.000 1.167 89 Y CB 1.561 40.172 38.460 0.252 0.000 1.148 89 Y HN 0.354 nan 8.280 nan 0.000 0.463 90 I N 3.249 124.030 120.570 0.353 0.000 2.392 90 I HA 0.171 4.288 4.170 -0.088 0.000 0.295 90 I C 0.364 176.534 176.117 0.089 0.000 0.985 90 I CA -0.773 60.649 61.300 0.204 0.000 1.221 90 I CB 0.757 38.830 38.000 0.122 0.000 1.366 90 I HN 0.622 nan 8.210 nan 0.000 0.467 91 H N 8.211 127.033 119.070 -0.414 0.000 3.140 91 H HA -0.009 4.494 4.556 -0.089 0.000 0.316 91 H C -1.751 173.436 175.328 -0.234 0.000 0.986 91 H CA -0.667 54.876 56.048 -0.842 0.000 1.397 91 H CB 1.181 30.454 29.762 -0.815 0.000 1.377 91 H HN 0.334 nan 8.280 nan 0.000 0.585 92 P HA -0.025 nan 4.420 nan 0.000 0.226 92 P C 0.354 177.769 177.300 0.192 0.000 1.153 92 P CA 1.164 64.309 63.100 0.075 0.000 0.777 92 P CB 0.313 32.029 31.700 0.028 0.000 0.794 93 R N -1.314 119.422 120.500 0.393 0.000 2.767 93 R HA 0.167 4.454 4.340 -0.088 0.000 0.377 93 R C -0.229 176.090 176.300 0.032 0.000 1.151 93 R CA -0.679 55.507 56.100 0.144 0.000 1.046 93 R CB -0.383 29.956 30.300 0.065 0.000 1.404 93 R HN 0.078 nan 8.270 nan 0.000 0.580 94 Y N 1.425 121.720 120.300 -0.009 0.000 2.569 94 Y HA 0.087 4.585 4.550 -0.087 0.000 0.332 94 Y C -0.149 175.745 175.900 -0.010 0.000 1.120 94 Y CA -0.942 57.148 58.100 -0.017 0.000 1.416 94 Y CB 0.209 38.716 38.460 0.078 0.000 1.210 94 Y HN -0.039 nan 8.280 nan 0.000 0.528 95 N N 8.542 127.035 118.700 -0.345 0.000 2.918 95 N HA 0.038 4.725 4.740 -0.088 0.000 0.247 95 N C -0.344 174.765 175.510 -0.668 0.000 1.117 95 N CA -0.633 52.107 53.050 -0.517 0.000 1.005 95 N CB -0.212 38.080 38.487 -0.325 0.000 1.297 95 N HN 0.783 nan 8.380 nan 0.000 0.513 96 W N 3.401 124.180 121.300 -0.867 0.000 2.423 96 W HA 0.181 4.789 4.660 -0.088 0.000 0.447 96 W C 0.835 177.153 176.519 -0.335 0.000 0.711 96 W CA -0.623 56.324 57.345 -0.665 0.000 2.283 96 W CB -0.745 28.342 29.460 -0.623 0.000 0.914 96 W HN 0.528 nan 8.180 nan 0.000 0.641 97 E N 3.208 123.201 120.200 -0.345 0.000 2.170 97 E HA -0.357 3.940 4.350 -0.088 0.000 0.229 97 E C 0.863 177.282 176.600 -0.301 0.000 1.074 97 E CA 3.237 59.472 56.400 -0.275 0.000 0.930 97 E CB -0.129 29.418 29.700 -0.255 0.000 0.806 97 E HN 0.501 nan 8.360 nan 0.000 0.478 98 N N -1.280 117.233 118.700 -0.313 0.000 2.184 98 N HA 0.153 4.840 4.740 -0.088 0.000 0.234 98 N C -0.143 175.138 175.510 -0.382 0.000 1.282 98 N CA 0.104 52.895 53.050 -0.432 0.000 0.877 98 N CB 0.494 38.760 38.487 -0.367 0.000 1.184 98 N HN 0.283 nan 8.380 nan 0.000 0.510 99 L N -0.246 120.855 121.223 -0.204 0.000 3.898 99 L HA -0.218 4.069 4.340 -0.088 0.000 0.407 99 L C -0.654 176.308 176.870 0.153 0.000 1.207 99 L CA 0.591 55.464 54.840 0.056 0.000 0.931 99 L CB -1.584 40.531 42.059 0.094 0.000 2.014 99 L HN 0.359 nan 8.230 nan 0.000 0.858 100 D N 1.662 122.080 120.400 0.029 0.000 2.390 100 D HA 0.282 4.869 4.640 -0.088 0.000 0.249 100 D C 0.902 177.242 176.300 0.067 0.000 1.144 100 D CA 0.328 54.357 54.000 0.048 0.000 0.880 100 D CB 0.497 41.274 40.800 -0.038 0.000 1.182 100 D HN 0.230 nan 8.370 nan 0.000 0.451 101 R N 1.950 122.478 120.500 0.046 0.000 3.261 101 R HA -0.193 4.094 4.340 -0.088 0.000 0.257 101 R C -0.830 175.523 176.300 0.088 0.000 1.014 101 R CA 0.428 56.494 56.100 -0.057 0.000 0.681 101 R CB -1.855 28.194 30.300 -0.419 0.000 1.155 101 R HN 0.443 nan 8.270 nan 0.000 0.424 102 D N 1.435 121.940 120.400 0.175 0.000 2.498 102 D HA 0.347 4.934 4.640 -0.088 0.000 0.229 102 D C -0.205 176.109 176.300 0.023 0.000 1.188 102 D CA 0.274 54.353 54.000 0.132 0.000 1.028 102 D CB 0.172 41.149 40.800 0.296 0.000 1.087 102 D HN 0.375 nan 8.370 nan 0.000 0.510 103 I N 1.275 121.807 120.570 -0.063 0.000 2.722 103 I HA 0.600 4.717 4.170 -0.088 0.000 0.292 103 I C -1.627 174.538 176.117 0.079 0.000 1.267 103 I CA -0.563 60.772 61.300 0.059 0.000 1.036 103 I CB 1.672 39.764 38.000 0.153 0.000 1.281 103 I HN 0.300 nan 8.210 nan 0.000 0.423 104 A N 6.931 129.886 122.820 0.225 0.000 2.566 104 A HA 0.887 5.154 4.320 -0.088 0.000 0.292 104 A C -2.127 175.711 177.584 0.424 0.000 1.112 104 A CA -0.557 51.683 52.037 0.339 0.000 0.707 104 A CB 2.049 21.142 19.000 0.155 0.000 1.302 104 A HN 0.608 nan 8.150 nan 0.000 0.409 105 L N 0.767 122.280 121.223 0.483 0.000 2.386 105 L HA 0.644 4.931 4.340 -0.088 0.000 0.271 105 L C -0.753 176.416 176.870 0.499 0.000 0.993 105 L CA -0.277 54.843 54.840 0.466 0.000 0.819 105 L CB 2.072 44.352 42.059 0.367 0.000 1.294 105 L HN 0.759 nan 8.230 nan 0.000 0.414 106 M N 3.477 123.328 119.600 0.419 0.000 2.253 106 M HA 0.399 4.826 4.480 -0.088 0.000 0.314 106 M C -0.726 175.600 176.300 0.043 0.000 1.019 106 M CA -0.553 54.876 55.300 0.214 0.000 0.932 106 M CB 2.314 34.983 32.600 0.116 0.000 1.606 106 M HN 0.343 nan 8.290 nan 0.000 0.430 107 K N 4.147 124.412 120.400 -0.224 0.000 2.262 107 K HA 0.503 4.770 4.320 -0.088 0.000 0.282 107 K C -0.936 175.432 176.600 -0.387 0.000 1.066 107 K CA -0.369 55.480 56.287 -0.730 0.000 0.901 107 K CB 0.708 32.745 32.500 -0.772 0.000 1.089 107 K HN 0.701 nan 8.250 nan 0.000 0.476 108 L N 3.949 124.968 121.223 -0.341 0.000 2.467 108 L HA 0.067 4.354 4.340 -0.088 0.000 0.270 108 L C 1.520 178.295 176.870 -0.159 0.000 1.205 108 L CA -0.163 54.574 54.840 -0.172 0.000 0.828 108 L CB 0.410 42.405 42.059 -0.107 0.000 1.101 108 L HN 0.649 nan 8.230 nan 0.000 0.479 109 K N 0.865 121.207 120.400 -0.097 0.000 2.148 109 K HA -0.035 4.232 4.320 -0.088 0.000 0.204 109 K C -0.118 176.443 176.600 -0.066 0.000 1.050 109 K CA 1.454 57.695 56.287 -0.077 0.000 0.942 109 K CB 0.217 32.686 32.500 -0.052 0.000 0.724 109 K HN 0.412 nan 8.250 nan 0.000 0.446 110 K N -0.224 120.142 120.400 -0.057 0.000 2.469 110 K HA 0.336 4.603 4.320 -0.088 0.000 0.254 110 K C -2.789 173.787 176.600 -0.041 0.000 0.939 110 K CA -2.380 53.881 56.287 -0.044 0.000 0.812 110 K CB 2.070 34.553 32.500 -0.028 0.000 1.301 110 K HN -0.256 nan 8.250 nan 0.000 0.433 111 P HA -0.044 nan 4.420 nan 0.000 0.267 111 P C -0.895 176.391 177.300 -0.023 0.000 1.200 111 P CA -0.466 62.613 63.100 -0.034 0.000 0.772 111 P CB 0.609 32.277 31.700 -0.054 0.000 0.855 112 V N 2.122 122.044 119.914 0.012 0.000 2.713 112 V HA 0.685 4.752 4.120 -0.088 0.000 0.307 112 V C -0.329 175.743 176.094 -0.036 0.000 1.052 112 V CA -0.848 61.481 62.300 0.049 0.000 0.967 112 V CB 1.269 33.179 31.823 0.145 0.000 1.019 112 V HN 0.681 nan 8.190 nan 0.000 0.459 113 A N 5.759 128.576 122.820 -0.005 0.000 2.301 113 A HA 0.700 4.967 4.320 -0.088 0.000 0.298 113 A C -0.458 177.223 177.584 0.162 0.000 1.185 113 A CA -0.435 51.561 52.037 -0.068 0.000 0.830 113 A CB 0.050 19.040 19.000 -0.016 0.000 1.112 113 A HN 0.680 nan 8.150 nan 0.000 0.508 114 F N 1.678 121.670 119.950 0.069 0.000 2.450 114 F HA 0.480 4.952 4.527 -0.091 0.000 0.339 114 F C 1.324 177.169 175.800 0.075 0.000 1.146 114 F CA -0.042 58.019 58.000 0.102 0.000 1.267 114 F CB 0.617 39.713 39.000 0.160 0.000 1.178 114 F HN 0.766 nan 8.300 nan 0.000 0.585 115 S N -0.259 115.608 115.700 0.278 0.000 2.757 115 S HA 0.332 4.749 4.470 -0.088 0.000 0.285 115 S C 0.051 174.599 174.600 -0.085 0.000 1.196 115 S CA -0.725 57.528 58.200 0.089 0.000 0.856 115 S CB 1.355 64.630 63.200 0.125 0.000 1.212 115 S HN 0.313 nan 8.310 nan 0.000 0.516 116 D N -0.360 119.832 120.400 -0.347 0.000 2.269 116 D HA 0.135 4.722 4.640 -0.088 0.000 0.208 116 D C 0.678 176.546 176.300 -0.721 0.000 0.963 116 D CA 1.282 54.909 54.000 -0.622 0.000 0.864 116 D CB -0.206 40.096 40.800 -0.831 0.000 0.936 116 D HN 0.555 nan 8.370 nan 0.000 0.505 117 Y N -0.662 119.610 120.300 -0.047 0.000 2.462 117 Y HA 0.366 4.885 4.550 -0.051 0.000 0.253 117 Y C 0.689 176.555 175.900 -0.057 0.000 1.095 117 Y CA -0.228 57.830 58.100 -0.070 0.000 1.283 117 Y CB 0.691 39.125 38.460 -0.042 0.000 1.138 117 Y HN -0.182 nan 8.280 nan 0.000 0.522 118 I N -0.010 120.610 120.570 0.083 0.000 2.498 118 I HA 0.442 4.559 4.170 -0.088 0.000 0.290 118 I C -1.252 174.895 176.117 0.050 0.000 1.032 118 I CA -0.688 60.668 61.300 0.093 0.000 1.073 118 I CB 2.014 40.136 38.000 0.202 0.000 1.251 118 I HN -0.016 nan 8.210 nan 0.000 0.426 119 H N 6.078 124.997 119.070 -0.252 0.000 3.120 119 H HA 0.271 4.773 4.556 -0.090 0.000 0.314 119 H C -2.983 172.200 175.328 -0.242 0.000 1.151 119 H CA -0.622 55.151 56.048 -0.458 0.000 1.404 119 H CB 2.527 32.168 29.762 -0.201 0.000 2.031 119 H HN 0.219 nan 8.280 nan 0.000 0.513 120 P HA 0.176 nan 4.420 nan 0.000 0.278 120 P C -0.488 176.770 177.300 -0.071 0.000 1.238 120 P CA -0.343 62.605 63.100 -0.254 0.000 0.794 120 P CB 1.639 33.156 31.700 -0.305 0.000 0.955 121 V N 3.310 123.181 119.914 -0.070 0.000 2.904 121 V HA 0.210 4.277 4.120 -0.088 0.000 0.305 121 V C 0.025 175.944 176.094 -0.292 0.000 1.067 121 V CA -0.319 61.717 62.300 -0.440 0.000 1.044 121 V CB 1.003 32.273 31.823 -0.922 0.000 1.050 121 V HN 0.700 nan 8.190 nan 0.000 0.475 122 C N 5.264 124.337 119.300 -0.378 0.000 2.443 122 C HA 0.499 4.906 4.460 -0.088 0.000 0.369 122 C C 0.163 175.115 174.990 -0.063 0.000 1.241 122 C CA -0.887 57.963 59.018 -0.280 0.000 2.413 122 C CB 0.076 27.426 27.740 -0.649 0.000 2.451 122 C HN 0.721 nan 8.230 nan 0.000 0.595 123 L N 4.004 125.285 121.223 0.096 0.000 2.309 123 L HA 0.398 4.685 4.340 -0.088 0.000 0.282 123 L C -1.891 175.194 176.870 0.358 0.000 1.036 123 L CA -1.387 53.573 54.840 0.201 0.000 0.806 123 L CB 1.207 43.346 42.059 0.134 0.000 1.220 123 L HN 0.470 nan 8.230 nan 0.000 0.429 124 P HA 0.055 nan 4.420 nan 0.000 0.271 124 P C -1.402 176.027 177.300 0.215 0.000 1.216 124 P CA -0.313 62.870 63.100 0.138 0.000 0.776 124 P CB 0.745 32.476 31.700 0.052 0.000 0.881 125 D N 2.122 122.533 120.400 0.019 0.000 2.277 125 D HA 0.128 4.715 4.640 -0.088 0.000 0.250 125 D C 1.072 177.179 176.300 -0.321 0.000 1.032 125 D CA -0.842 53.186 54.000 0.047 0.000 0.947 125 D CB 1.541 42.344 40.800 0.006 0.000 1.159 125 D HN 0.306 nan 8.370 nan 0.000 0.460 126 R N 0.083 120.407 120.500 -0.294 0.000 2.133 126 R HA -0.226 4.061 4.340 -0.088 0.000 0.247 126 R C 1.222 177.191 176.300 -0.551 0.000 1.151 126 R CA 1.823 57.459 56.100 -0.772 0.000 0.971 126 R CB 0.057 30.262 30.300 -0.157 0.000 0.866 126 R HN 0.457 nan 8.270 nan 0.000 0.447 127 E N -0.526 119.482 120.200 -0.319 0.000 2.152 127 E HA -0.016 4.281 4.350 -0.088 0.000 0.192 127 E C 0.299 176.727 176.600 -0.287 0.000 0.983 127 E CA 0.798 57.053 56.400 -0.241 0.000 0.818 127 E CB 0.042 29.649 29.700 -0.155 0.000 0.758 127 E HN 0.087 nan 8.360 nan 0.000 0.467 128 T N 1.271 115.608 114.554 -0.361 0.000 2.769 128 T HA 0.218 4.515 4.350 -0.088 0.000 0.293 128 T C 0.906 175.372 174.700 -0.391 0.000 0.931 128 T CA 0.313 62.156 62.100 -0.428 0.000 1.139 128 T CB 0.138 68.582 68.868 -0.707 0.000 0.881 128 T HN 0.198 nan 8.240 nan 0.000 0.532 129 L N 2.113 123.301 121.223 -0.058 0.000 2.072 129 L HA -0.148 4.139 4.340 -0.088 0.000 0.487 129 L C 0.710 177.557 176.870 -0.039 0.000 0.716 129 L CA 0.340 55.211 54.840 0.051 0.000 3.179 129 L CB -0.855 41.174 42.059 -0.051 0.000 0.702 129 L HN 0.504 nan 8.230 nan 0.000 0.758 130 L N 3.165 124.271 121.223 -0.194 0.000 2.449 130 L HA 0.064 4.351 4.340 -0.088 0.000 0.266 130 L C -0.005 176.661 176.870 -0.341 0.000 1.321 130 L CA 1.152 55.803 54.840 -0.314 0.000 1.194 130 L CB -0.252 41.600 42.059 -0.346 0.000 1.384 130 L HN 0.293 nan 8.230 nan 0.000 0.438 131 Q N 1.778 121.299 119.800 -0.465 0.000 2.271 131 Q HA 0.403 4.690 4.340 -0.088 0.000 0.268 131 Q C -0.222 175.446 176.000 -0.553 0.000 1.021 131 Q CA -0.748 54.683 55.803 -0.619 0.000 0.802 131 Q CB 2.520 30.636 28.738 -1.037 0.000 1.282 131 Q HN 0.569 nan 8.270 nan 0.000 0.431 132 A N 1.180 123.799 122.820 -0.336 0.000 2.592 132 A HA 0.268 4.535 4.320 -0.088 0.000 0.250 132 A C 1.286 178.778 177.584 -0.153 0.000 1.017 132 A CA 1.631 53.546 52.037 -0.204 0.000 0.794 132 A CB -0.736 18.171 19.000 -0.154 0.000 0.917 132 A HN 1.162 nan 8.150 nan 0.000 0.515 133 G N 1.207 109.979 108.800 -0.046 0.000 2.232 133 G HA2 -0.207 3.700 3.960 -0.088 0.000 0.226 133 G HA3 -0.207 3.700 3.960 -0.088 0.000 0.226 133 G C 0.034 175.072 174.900 0.230 0.000 0.996 133 G CA 0.266 45.410 45.100 0.074 0.000 0.626 133 G HN 0.838 nan 8.290 nan 0.000 0.509 134 Y N 2.026 122.305 120.300 -0.035 0.000 2.304 134 Y HA 0.587 5.083 4.550 -0.089 0.000 0.328 134 Y C 1.060 176.959 175.900 -0.001 0.000 1.123 134 Y CA -1.153 56.930 58.100 -0.028 0.000 1.218 134 Y CB 0.749 39.179 38.460 -0.050 0.000 1.207 134 Y HN 0.120 nan 8.280 nan 0.000 0.495 135 K N 1.688 122.170 120.400 0.137 0.000 2.118 135 K HA 0.670 4.937 4.320 -0.088 0.000 0.267 135 K C 0.357 176.976 176.600 0.032 0.000 0.991 135 K CA -0.593 55.748 56.287 0.091 0.000 0.916 135 K CB 1.378 33.911 32.500 0.055 0.000 1.041 135 K HN 0.848 nan 8.250 nan 0.000 0.455 136 G N 0.938 109.712 108.800 -0.044 0.000 2.788 136 G HA2 0.570 4.477 3.960 -0.088 0.000 0.293 136 G HA3 0.570 4.477 3.960 -0.088 0.000 0.293 136 G C -1.378 173.210 174.900 -0.520 0.000 1.305 136 G CA -0.660 44.033 45.100 -0.679 0.000 1.005 136 G HN 0.534 nan 8.290 nan 0.000 0.496 137 R N -0.635 119.491 120.500 -0.624 0.000 2.621 137 R HA 0.623 4.910 4.340 -0.088 0.000 0.284 137 R C -1.704 174.484 176.300 -0.186 0.000 0.998 137 R CA -0.467 55.503 56.100 -0.217 0.000 0.895 137 R CB 2.224 32.476 30.300 -0.081 0.000 1.195 137 R HN 0.380 nan 8.270 nan 0.000 0.450 138 V N 2.386 122.296 119.914 -0.007 0.000 2.680 138 V HA 0.582 4.649 4.120 -0.088 0.000 0.309 138 V C -0.156 175.956 176.094 0.029 0.000 1.052 138 V CA -0.751 61.604 62.300 0.092 0.000 0.908 138 V CB 1.843 33.814 31.823 0.247 0.000 1.001 138 V HN 0.991 nan 8.190 nan 0.000 0.431 139 T N 0.024 114.583 114.554 0.008 0.000 2.916 139 T HA 0.982 5.279 4.350 -0.088 0.000 0.292 139 T C -0.130 174.487 174.700 -0.138 0.000 1.055 139 T CA -0.318 61.718 62.100 -0.107 0.000 1.009 139 T CB 2.142 70.903 68.868 -0.179 0.000 1.118 139 T HN 1.582 nan 8.240 nan 0.000 0.497 140 G N -0.494 108.138 108.800 -0.279 0.000 2.316 140 G HA2 0.384 4.291 3.960 -0.088 0.000 0.296 140 G HA3 0.384 4.291 3.960 -0.088 0.000 0.296 140 G C -1.282 173.447 174.900 -0.285 0.000 1.399 140 G CA -0.832 44.111 45.100 -0.262 0.000 0.833 140 G HN 0.661 nan 8.290 nan 0.000 0.565 141 W N 1.021 122.347 121.300 0.043 0.000 3.123 141 W HA 0.382 4.990 4.660 -0.086 0.000 0.383 141 W C 1.131 177.674 176.519 0.042 0.000 1.102 141 W CA -0.118 57.245 57.345 0.030 0.000 1.865 141 W CB 0.704 30.183 29.460 0.032 0.000 1.111 141 W HN 0.821 nan 8.180 nan 0.000 0.621 142 G N 1.538 110.468 108.800 0.217 0.000 2.611 142 G HA2 0.011 3.918 3.960 -0.088 0.000 0.273 142 G HA3 0.011 3.918 3.960 -0.088 0.000 0.273 142 G C 0.335 175.308 174.900 0.121 0.000 1.305 142 G CA -0.464 44.732 45.100 0.159 0.000 1.010 142 G HN -0.095 nan 8.290 nan 0.000 0.509 143 N N -0.699 118.060 118.700 0.098 0.000 2.374 143 N HA 0.018 4.705 4.740 -0.088 0.000 0.241 143 N C 1.319 176.870 175.510 0.068 0.000 1.262 143 N CA -0.190 52.906 53.050 0.076 0.000 0.880 143 N CB 1.146 39.671 38.487 0.064 0.000 1.105 143 N HN 0.322 nan 8.380 nan 0.000 0.438 144 L N -0.442 120.816 121.223 0.058 0.000 2.446 144 L HA 0.120 4.407 4.340 -0.088 0.000 0.219 144 L C 0.599 177.495 176.870 0.044 0.000 1.116 144 L CA 0.841 55.711 54.840 0.049 0.000 0.844 144 L CB 0.005 42.090 42.059 0.044 0.000 0.970 144 L HN 0.276 nan 8.230 nan 0.000 0.457 145 K N -0.518 119.908 120.400 0.042 0.000 2.502 145 K HA 0.148 4.415 4.320 -0.088 0.000 0.257 145 K C 0.255 176.877 176.600 0.037 0.000 0.938 145 K CA -0.314 55.995 56.287 0.036 0.000 0.819 145 K CB 2.338 34.857 32.500 0.031 0.000 1.333 145 K HN -0.194 nan 8.250 nan 0.000 0.434 146 E N 0.771 120.991 120.200 0.033 0.000 2.077 146 E HA -0.108 4.189 4.350 -0.088 0.000 0.193 146 E C 0.254 176.871 176.600 0.030 0.000 0.989 146 E CA 1.381 57.801 56.400 0.033 0.000 0.800 146 E CB 0.206 29.923 29.700 0.029 0.000 0.746 146 E HN 0.745 nan 8.360 nan 0.000 0.452 151 Q N 1.705 121.534 119.800 0.049 0.000 2.340 151 Q HA 0.552 4.839 4.340 -0.088 0.000 0.268 151 Q C -2.755 173.286 176.000 0.068 0.000 1.031 151 Q CA -1.940 53.902 55.803 0.066 0.000 0.804 151 Q CB 2.972 31.747 28.738 0.063 0.000 1.286 151 Q HN 0.272 nan 8.270 nan 0.000 0.448 152 P HA 0.030 nan 4.420 nan 0.000 0.276 152 P C 0.095 177.453 177.300 0.098 0.000 1.244 152 P CA -0.289 62.862 63.100 0.085 0.000 0.801 152 P CB 1.498 33.250 31.700 0.087 0.000 1.006 153 S N 0.616 116.354 115.700 0.063 0.000 2.388 153 S HA 0.073 4.490 4.470 -0.088 0.000 0.223 153 S C 0.722 175.345 174.600 0.038 0.000 1.034 153 S CA 0.529 58.753 58.200 0.040 0.000 0.963 153 S CB -0.133 63.079 63.200 0.021 0.000 0.827 153 S HN 0.288 nan 8.310 nan 0.000 0.481 154 V N 1.247 121.169 119.914 0.013 0.000 3.074 154 V HA 0.524 4.591 4.120 -0.088 0.000 0.314 154 V C -0.501 175.546 176.094 -0.080 0.000 1.117 154 V CA -1.090 61.127 62.300 -0.139 0.000 1.014 154 V CB 1.833 33.520 31.823 -0.227 0.000 1.057 154 V HN 0.513 nan 8.190 nan 0.000 0.438 155 L N 3.323 124.392 121.223 -0.255 0.000 2.490 155 L HA 0.238 4.525 4.340 -0.088 0.000 0.274 155 L C -0.042 176.668 176.870 -0.267 0.000 1.201 155 L CA 0.784 55.346 54.840 -0.463 0.000 0.869 155 L CB 0.406 42.111 42.059 -0.590 0.000 1.123 155 L HN 0.598 nan 8.230 nan 0.000 0.484 156 Q N 4.289 123.926 119.800 -0.271 0.000 2.266 156 Q HA 0.646 4.933 4.340 -0.088 0.000 0.261 156 Q C -1.085 174.833 176.000 -0.136 0.000 0.985 156 Q CA -0.656 55.065 55.803 -0.138 0.000 0.873 156 Q CB 2.273 30.965 28.738 -0.076 0.000 1.306 156 Q HN 0.522 nan 8.270 nan 0.000 0.447 157 V N 0.694 120.565 119.914 -0.073 0.000 2.876 157 V HA 0.755 4.822 4.120 -0.088 0.000 0.312 157 V C -0.714 175.381 176.094 0.002 0.000 1.085 157 V CA -0.872 61.398 62.300 -0.051 0.000 0.945 157 V CB 2.414 34.202 31.823 -0.059 0.000 1.017 157 V HN 0.532 nan 8.190 nan 0.000 0.428 158 V N 2.266 122.196 119.914 0.027 0.000 3.048 158 V HA 0.612 4.679 4.120 -0.088 0.000 0.303 158 V C -1.635 174.507 176.094 0.079 0.000 1.214 158 V CA -0.507 61.836 62.300 0.072 0.000 0.984 158 V CB 2.735 34.620 31.823 0.103 0.000 1.054 158 V HN 0.957 nan 8.190 nan 0.000 0.430 159 N N 5.218 123.982 118.700 0.106 0.000 2.408 159 N HA 0.769 5.456 4.740 -0.088 0.000 0.280 159 N C -1.160 174.414 175.510 0.107 0.000 1.002 159 N CA -0.160 52.945 53.050 0.092 0.000 0.907 159 N CB 1.741 40.291 38.487 0.104 0.000 1.161 159 N HN 0.617 nan 8.380 nan 0.000 0.488 160 L N 2.212 123.475 121.223 0.067 0.000 2.393 160 L HA 0.610 4.897 4.340 -0.088 0.000 0.260 160 L C -2.424 174.410 176.870 -0.059 0.000 1.002 160 L CA -2.072 52.719 54.840 -0.082 0.000 0.818 160 L CB 2.893 44.987 42.059 0.059 0.000 1.369 160 L HN 0.242 nan 8.230 nan 0.000 0.412 161 P HA 0.237 nan 4.420 nan 0.000 0.278 161 P C -0.782 176.491 177.300 -0.045 0.000 1.238 161 P CA -0.298 62.729 63.100 -0.120 0.000 0.794 161 P CB 0.614 32.194 31.700 -0.201 0.000 0.955 162 I N 1.832 122.402 120.570 0.001 0.000 2.519 162 I HA 0.165 4.282 4.170 -0.088 0.000 0.287 162 I C 0.395 176.440 176.117 -0.120 0.000 1.047 162 I CA -0.422 60.842 61.300 -0.062 0.000 1.381 162 I CB 0.809 38.744 38.000 -0.109 0.000 1.417 162 I HN 0.041 nan 8.210 nan 0.000 0.540 163 V N 4.683 124.490 119.914 -0.178 0.000 2.630 163 V HA 0.214 4.281 4.120 -0.088 0.000 0.305 163 V C -0.102 175.866 176.094 -0.209 0.000 1.046 163 V CA -0.985 61.164 62.300 -0.252 0.000 0.934 163 V CB 1.736 33.257 31.823 -0.504 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.451 164 E N 2.661 122.756 120.200 -0.175 0.000 2.452 164 E HA 0.083 4.380 4.350 -0.088 0.000 0.261 164 E C 1.132 177.664 176.600 -0.112 0.000 0.987 164 E CA 0.092 56.419 56.400 -0.123 0.000 0.926 164 E CB 0.201 29.846 29.700 -0.092 0.000 0.934 164 E HN 0.412 nan 8.360 nan 0.000 0.452 165 R N 3.866 124.329 120.500 -0.061 0.000 2.096 165 R HA -0.150 4.137 4.340 -0.088 0.000 0.240 165 R C -0.806 175.494 176.300 -0.000 0.000 1.139 165 R CA 1.608 57.700 56.100 -0.015 0.000 0.952 165 R CB -1.575 28.739 30.300 0.023 0.000 0.854 165 R HN 0.528 nan 8.270 nan 0.000 0.436 166 P HA -0.129 nan 4.420 nan 0.000 0.215 166 P C 1.716 179.020 177.300 0.006 0.000 1.157 166 P CA 1.322 64.427 63.100 0.008 0.000 0.874 166 P CB -0.192 31.509 31.700 0.001 0.000 0.790 167 V N 0.291 120.181 119.914 -0.040 0.000 2.332 167 V HA -0.279 3.788 4.120 -0.088 0.000 0.248 167 V C 2.970 179.029 176.094 -0.059 0.000 1.055 167 V CA 2.116 64.380 62.300 -0.060 0.000 1.038 167 V CB -1.742 29.990 31.823 -0.152 0.000 0.651 167 V HN 0.170 nan 8.190 nan 0.000 0.450 168 c N -0.085 118.436 118.600 -0.132 0.000 2.386 168 c HA -0.244 4.273 4.570 -0.088 0.000 0.279 168 c C 2.787 177.037 174.090 0.266 0.000 1.208 168 c CA 1.516 57.833 56.329 -0.021 0.000 1.747 168 c CB -1.053 41.414 42.510 -0.071 0.000 2.046 168 c HN 0.534 nan 8.230 nan 0.000 0.453 169 K N 0.425 120.944 120.400 0.198 0.000 2.044 169 K HA -0.176 4.091 4.320 -0.088 0.000 0.210 169 K C 1.257 177.953 176.600 0.159 0.000 1.049 169 K CA 1.935 58.332 56.287 0.183 0.000 0.927 169 K CB -0.276 32.293 32.500 0.116 0.000 0.713 169 K HN 0.458 nan 8.250 nan 0.000 0.443 170 D N -0.642 119.838 120.400 0.133 0.000 2.363 170 D HA -0.041 4.546 4.640 -0.088 0.000 0.226 170 D C 1.253 177.645 176.300 0.155 0.000 1.020 170 D CA 0.587 54.658 54.000 0.118 0.000 0.892 170 D CB 0.251 41.106 40.800 0.093 0.000 0.900 170 D HN 0.205 nan 8.370 nan 0.000 0.531 171 S N -1.955 113.879 115.700 0.223 0.000 2.524 171 S HA 0.106 4.523 4.470 -0.088 0.000 0.215 171 S C 0.838 175.576 174.600 0.231 0.000 0.986 171 S CA -0.247 58.111 58.200 0.264 0.000 0.911 171 S CB 0.808 64.282 63.200 0.458 0.000 0.805 171 S HN 0.055 nan 8.310 nan 0.000 0.501 172 T N -0.000 114.681 114.554 0.213 0.000 2.841 172 T HA 0.496 4.793 4.350 -0.088 0.000 0.296 172 T C -0.072 174.685 174.700 0.095 0.000 1.166 172 T CA -0.782 61.417 62.100 0.165 0.000 1.007 172 T CB 1.717 70.716 68.868 0.217 0.000 1.253 172 T HN 0.076 nan 8.240 nan 0.000 0.511 173 R N 0.907 121.436 120.500 0.048 0.000 2.290 173 R HA 0.337 4.624 4.340 -0.088 0.000 0.197 173 R C 0.350 176.632 176.300 -0.030 0.000 0.913 173 R CA 0.024 56.129 56.100 0.009 0.000 1.040 173 R CB 0.099 30.394 30.300 -0.008 0.000 0.992 173 R HN 0.542 nan 8.270 nan 0.000 0.500 174 I N 1.360 121.896 120.570 -0.057 0.000 2.638 174 I HA 0.053 4.170 4.170 -0.088 0.000 0.286 174 I C 0.874 176.938 176.117 -0.088 0.000 1.088 174 I CA -0.230 60.979 61.300 -0.153 0.000 1.397 174 I CB 0.729 38.512 38.000 -0.362 0.000 1.414 174 I HN -0.156 nan 8.210 nan 0.000 0.566 175 R N 6.143 126.577 120.500 -0.110 0.000 2.345 175 R HA 0.197 4.484 4.340 -0.088 0.000 0.331 175 R C -0.821 175.467 176.300 -0.019 0.000 1.067 175 R CA -0.531 55.536 56.100 -0.055 0.000 0.962 175 R CB 0.095 30.351 30.300 -0.074 0.000 0.987 175 R HN 0.399 nan 8.270 nan 0.000 0.451 176 I N 4.927 125.532 120.570 0.059 0.000 2.396 176 I HA 0.034 4.151 4.170 -0.088 0.000 0.289 176 I C 1.170 177.359 176.117 0.121 0.000 1.056 176 I CA 0.100 61.489 61.300 0.148 0.000 1.365 176 I CB 0.659 38.802 38.000 0.239 0.000 1.407 176 I HN 0.612 nan 8.210 nan 0.000 0.509 177 T N 1.288 115.919 114.554 0.127 0.000 2.912 177 T HA 0.292 4.589 4.350 -0.088 0.000 0.280 177 T C 0.813 175.582 174.700 0.114 0.000 0.989 177 T CA -0.665 61.489 62.100 0.089 0.000 0.995 177 T CB 1.634 70.534 68.868 0.052 0.000 1.077 177 T HN 0.459 nan 8.240 nan 0.000 0.531 178 D N 0.508 120.947 120.400 0.064 0.000 2.264 178 D HA -0.060 4.527 4.640 -0.088 0.000 0.208 178 D C 1.178 177.501 176.300 0.037 0.000 0.966 178 D CA 0.727 54.750 54.000 0.039 0.000 0.864 178 D CB -0.144 40.650 40.800 -0.011 0.000 0.933 178 D HN 0.528 nan 8.370 nan 0.000 0.499 179 N N 0.198 118.941 118.700 0.072 0.000 2.485 179 N HA 0.029 4.716 4.740 -0.088 0.000 0.199 179 N C 0.195 175.857 175.510 0.254 0.000 1.236 179 N CA 0.355 53.481 53.050 0.127 0.000 0.852 179 N CB 0.337 38.866 38.487 0.071 0.000 1.018 179 N HN 0.310 nan 8.380 nan 0.000 0.457 180 M N 0.026 119.802 119.600 0.294 0.000 2.550 180 M HA 0.446 4.873 4.480 -0.088 0.000 0.292 180 M C -1.162 175.370 176.300 0.386 0.000 1.221 180 M CA -1.028 54.460 55.300 0.313 0.000 0.873 180 M CB 2.501 35.311 32.600 0.350 0.000 1.727 180 M HN -0.062 nan 8.290 nan 0.000 0.459 181 F N 0.047 120.085 119.950 0.146 0.000 2.629 181 F HA 0.933 5.407 4.527 -0.089 0.000 0.316 181 F C -0.901 174.778 175.800 -0.202 0.000 1.081 181 F CA -1.387 56.600 58.000 -0.021 0.000 0.954 181 F CB 1.006 39.955 39.000 -0.084 0.000 1.337 181 F HN 0.821 nan 8.300 nan 0.000 0.474 182 c N 1.652 120.047 118.600 -0.342 0.000 2.707 182 c HA 1.022 5.539 4.570 -0.088 0.000 0.313 182 c C -0.662 173.226 174.090 -0.336 0.000 1.209 182 c CA -0.143 55.725 56.329 -0.769 0.000 1.635 182 c CB 0.734 42.339 42.510 -1.509 0.000 2.206 182 c HN 1.549 nan 8.230 nan 0.000 0.485 183 A N 1.783 124.489 122.820 -0.190 0.000 2.520 183 A HA 0.738 5.005 4.320 -0.088 0.000 0.298 183 A C -1.362 176.270 177.584 0.079 0.000 1.051 183 A CA -0.492 51.502 52.037 -0.072 0.000 0.690 183 A CB 0.593 19.495 19.000 -0.163 0.000 1.281 183 A HN 0.918 nan 8.150 nan 0.000 0.402 184 Y N 1.357 121.767 120.300 0.184 0.000 2.426 184 Y HA 0.195 4.691 4.550 -0.089 0.000 0.344 184 Y C 1.590 177.613 175.900 0.206 0.000 1.256 184 Y CA 0.022 58.220 58.100 0.162 0.000 1.451 184 Y CB 0.715 39.233 38.460 0.096 0.000 1.342 184 Y HN 0.619 nan 8.280 nan 0.000 0.600 185 K N 0.906 121.525 120.400 0.364 0.000 2.365 185 K HA 0.014 4.281 4.320 -0.088 0.000 0.197 185 K C -0.048 176.648 176.600 0.159 0.000 1.042 185 K CA 0.298 56.750 56.287 0.275 0.000 0.987 185 K CB -0.270 32.365 32.500 0.225 0.000 0.779 185 K HN 0.667 nan 8.250 nan 0.000 0.484 186 K N 1.573 121.760 120.400 -0.355 0.000 5.365 186 K HA -0.277 3.990 4.320 -0.088 0.000 0.564 186 K C 0.377 176.755 176.600 -0.370 0.000 2.545 186 K CA 1.192 57.138 56.287 -0.569 0.000 1.976 186 K CB -0.308 31.472 32.500 -1.199 0.000 1.595 186 K HN 0.386 nan 8.250 nan 0.000 0.346 187 R N -0.058 120.371 120.500 -0.117 0.000 3.045 187 R HA 0.844 5.131 4.340 -0.088 0.000 0.245 187 R C -0.210 176.218 176.300 0.214 0.000 1.333 187 R CA -0.755 55.417 56.100 0.120 0.000 1.036 187 R CB 1.917 32.251 30.300 0.057 0.000 1.340 187 R HN 0.912 nan 8.270 nan 0.000 0.488 188 G N 0.019 108.935 108.800 0.193 0.000 2.321 188 G HA2 0.317 4.224 3.960 -0.088 0.000 0.339 188 G HA3 0.317 4.224 3.960 -0.088 0.000 0.339 188 G C -2.168 172.823 174.900 0.153 0.000 1.518 188 G CA -0.184 45.016 45.100 0.167 0.000 0.994 188 G HN 0.797 nan 8.290 nan 0.000 0.668 189 D N -0.897 119.578 120.400 0.125 0.000 2.783 189 D HA 0.694 5.281 4.640 -0.088 0.000 0.253 189 D C 0.415 176.782 176.300 0.112 0.000 1.206 189 D CA 0.681 54.753 54.000 0.120 0.000 0.740 189 D CB 1.302 42.150 40.800 0.081 0.000 1.313 189 D HN 1.288 nan 8.370 nan 0.000 0.427 190 A N 0.396 123.290 122.820 0.123 0.000 2.325 190 A HA 0.653 4.920 4.320 -0.088 0.000 0.260 190 A C 0.164 177.792 177.584 0.073 0.000 1.133 190 A CA 0.161 52.262 52.037 0.107 0.000 0.801 190 A CB 0.286 19.354 19.000 0.113 0.000 1.092 190 A HN 0.861 nan 8.150 nan 0.000 0.504 191 c N -1.901 116.745 118.600 0.077 0.000 3.275 191 c HA 0.479 4.996 4.570 -0.088 0.000 0.340 191 c C -0.184 173.960 174.090 0.090 0.000 1.366 191 c CA -0.597 55.775 56.329 0.072 0.000 1.227 191 c CB 0.642 43.193 42.510 0.067 0.000 1.512 191 c HN 1.100 nan 8.230 nan 0.000 0.461 192 E N 0.527 120.778 120.200 0.085 0.000 2.696 192 E HA 0.295 4.592 4.350 -0.088 0.000 0.270 192 E C 1.227 177.896 176.600 0.115 0.000 0.958 192 E CA 2.280 58.740 56.400 0.099 0.000 0.964 192 E CB 0.158 29.905 29.700 0.079 0.000 0.948 192 E HN 1.607 nan 8.360 nan 0.000 0.472 193 G N 3.735 112.617 108.800 0.136 0.000 2.225 193 G HA2 -0.278 3.629 3.960 -0.088 0.000 0.254 193 G HA3 -0.278 3.629 3.960 -0.088 0.000 0.254 193 G C 0.647 175.656 174.900 0.182 0.000 0.988 193 G CA 0.381 45.572 45.100 0.152 0.000 0.625 193 G HN 0.676 nan 8.290 nan 0.000 0.527 194 D N 0.654 121.152 120.400 0.164 0.000 2.346 194 D HA 0.183 4.770 4.640 -0.088 0.000 0.206 194 D C 1.409 177.810 176.300 0.169 0.000 1.001 194 D CA 0.652 54.748 54.000 0.159 0.000 0.871 194 D CB 0.107 40.985 40.800 0.131 0.000 0.943 194 D HN 0.331 nan 8.370 nan 0.000 0.518 195 S N -0.486 115.323 115.700 0.182 0.000 2.593 195 S HA 0.166 4.583 4.470 -0.088 0.000 0.303 195 S C 1.556 176.232 174.600 0.128 0.000 1.267 195 S CA 1.145 59.470 58.200 0.208 0.000 1.047 195 S CB 0.558 63.944 63.200 0.310 0.000 0.777 195 S HN 0.525 nan 8.310 nan 0.000 0.498 196 G N 2.271 111.127 108.800 0.094 0.000 2.267 196 G HA2 -0.226 3.681 3.960 -0.088 0.000 0.257 196 G HA3 -0.226 3.681 3.960 -0.088 0.000 0.257 196 G C 0.515 175.500 174.900 0.142 0.000 0.998 196 G CA 0.301 45.443 45.100 0.070 0.000 0.620 196 G HN 1.180 nan 8.290 nan 0.000 0.529 197 G N 0.785 109.687 108.800 0.170 0.000 2.683 197 G HA2 0.532 4.439 3.960 -0.088 0.000 0.260 197 G HA3 0.532 4.439 3.960 -0.088 0.000 0.260 197 G C -2.114 172.915 174.900 0.214 0.000 1.238 197 G CA -0.047 45.163 45.100 0.184 0.000 0.934 197 G HN 0.412 nan 8.290 nan 0.000 0.534 198 P HA 0.303 nan 4.420 nan 0.000 0.298 198 P C -1.429 176.004 177.300 0.223 0.000 1.314 198 P CA -0.592 62.629 63.100 0.202 0.000 0.854 198 P CB 1.538 33.326 31.700 0.148 0.000 1.019 199 F N 5.377 125.378 119.950 0.086 0.000 2.391 199 F HA 0.404 4.878 4.527 -0.088 0.000 0.359 199 F C -0.385 175.444 175.800 0.049 0.000 1.122 199 F CA -0.334 57.665 58.000 -0.002 0.000 1.120 199 F CB 0.704 39.566 39.000 -0.229 0.000 1.142 199 F HN 0.174 nan 8.300 nan 0.000 0.483 200 V N 4.550 124.240 119.914 -0.373 0.000 3.001 200 V HA 0.699 4.766 4.120 -0.088 0.000 0.314 200 V C -0.743 175.271 176.094 -0.134 0.000 1.099 200 V CA -1.013 61.205 62.300 -0.137 0.000 0.989 200 V CB 2.116 33.921 31.823 -0.030 0.000 1.040 200 V HN 0.840 nan 8.190 nan 0.000 0.434 201 M N 2.211 121.849 119.600 0.063 0.000 2.501 201 M HA 0.532 4.959 4.480 -0.088 0.000 0.293 201 M C -0.925 175.351 176.300 -0.040 0.000 1.192 201 M CA -0.599 54.715 55.300 0.023 0.000 0.886 201 M CB 2.897 35.471 32.600 -0.044 0.000 1.710 201 M HN 0.794 nan 8.290 nan 0.000 0.457 202 K N 1.237 121.378 120.400 -0.431 0.000 2.253 202 K HA 0.342 4.609 4.320 -0.088 0.000 0.277 202 K C 0.209 176.578 176.600 -0.385 0.000 1.053 202 K CA -0.069 55.729 56.287 -0.816 0.000 0.892 202 K CB 1.585 33.229 32.500 -1.427 0.000 1.102 202 K HN 0.770 nan 8.250 nan 0.000 0.469 203 S N 3.717 119.299 115.700 -0.197 0.000 2.118 203 S HA -0.175 4.242 4.470 -0.088 0.000 0.160 203 S C 0.873 175.377 174.600 -0.160 0.000 1.407 203 S CA 1.377 59.509 58.200 -0.114 0.000 2.425 203 S CB -0.391 62.836 63.200 0.044 0.000 0.270 203 S HN 1.019 nan 8.310 nan 0.000 0.349 204 N N 0.634 119.320 118.700 -0.024 0.000 2.300 204 N HA -0.395 4.292 4.740 -0.088 0.000 0.235 204 N C 0.234 175.728 175.510 -0.027 0.000 1.305 204 N CA 1.310 54.357 53.050 -0.006 0.000 0.781 204 N CB -1.753 36.756 38.487 0.037 0.000 1.217 204 N HN 0.771 nan 8.380 nan 0.000 0.603 205 N N -1.108 117.548 118.700 -0.072 0.000 2.714 205 N HA -0.226 4.461 4.740 -0.088 0.000 0.250 205 N C -0.968 174.440 175.510 -0.171 0.000 1.117 205 N CA 1.234 54.204 53.050 -0.134 0.000 0.719 205 N CB -0.355 38.082 38.487 -0.083 0.000 1.081 205 N HN 0.511 nan 8.380 nan 0.000 0.557 206 R N -0.779 119.630 120.500 -0.151 0.000 2.573 206 R HA 0.394 4.681 4.340 -0.088 0.000 0.272 206 R C -0.584 175.506 176.300 -0.350 0.000 1.009 206 R CA -0.385 55.590 56.100 -0.208 0.000 1.059 206 R CB 0.624 30.768 30.300 -0.260 0.000 1.112 206 R HN 0.140 nan 8.270 nan 0.000 0.517 207 W N 1.146 122.284 121.300 -0.269 0.000 2.433 207 W HA 0.339 4.950 4.660 -0.082 0.000 0.315 207 W C -0.627 175.537 176.519 -0.592 0.000 1.087 207 W CA -0.248 56.911 57.345 -0.310 0.000 1.205 207 W CB 0.774 30.013 29.460 -0.369 0.000 1.288 207 W HN 0.394 nan 8.180 nan 0.000 0.504 208 Y N 1.158 121.428 120.300 -0.050 0.000 2.446 208 Y HA 0.237 4.734 4.550 -0.087 0.000 0.345 208 Y C 0.135 175.977 175.900 -0.096 0.000 0.984 208 Y CA -1.330 56.712 58.100 -0.096 0.000 1.058 208 Y CB 1.936 40.356 38.460 -0.067 0.000 1.220 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.630 123.459 119.800 0.047 0.000 2.406 209 Q HA 0.198 4.485 4.340 -0.088 0.000 0.242 209 Q C 0.041 176.144 176.000 0.172 0.000 1.036 209 Q CA -0.401 55.435 55.803 0.055 0.000 0.904 209 Q CB 0.587 29.327 28.738 0.003 0.000 1.244 209 Q HN 0.788 nan 8.270 nan 0.000 0.478 210 M N 1.745 121.480 119.600 0.225 0.000 2.394 210 M HA 0.242 4.669 4.480 -0.088 0.000 0.266 210 M C 0.837 177.383 176.300 0.410 0.000 1.098 210 M CA 0.657 56.099 55.300 0.236 0.000 1.149 210 M CB -0.186 32.516 32.600 0.169 0.000 1.369 210 M HN 0.543 nan 8.290 nan 0.000 0.450 211 G N 0.338 109.470 108.800 0.554 0.000 2.672 211 G HA2 0.698 4.605 3.960 -0.088 0.000 0.292 211 G HA3 0.698 4.605 3.960 -0.088 0.000 0.292 211 G C -1.423 173.697 174.900 0.366 0.000 1.375 211 G CA -0.656 44.721 45.100 0.460 0.000 0.890 211 G HN 0.137 nan 8.290 nan 0.000 0.476 212 I N 0.921 121.678 120.570 0.312 0.000 2.378 212 I HA 0.236 4.353 4.170 -0.088 0.000 0.291 212 I C 0.182 176.485 176.117 0.310 0.000 0.992 212 I CA -1.046 60.428 61.300 0.289 0.000 1.154 212 I CB 2.154 40.283 38.000 0.214 0.000 1.315 212 I HN 0.099 nan 8.210 nan 0.000 0.448 213 V N 5.604 125.708 119.914 0.316 0.000 2.486 213 V HA -0.088 3.979 4.120 -0.088 0.000 0.290 213 V C 0.963 177.116 176.094 0.098 0.000 0.991 213 V CA 0.776 63.146 62.300 0.116 0.000 1.142 213 V CB 0.354 32.286 31.823 0.182 0.000 0.926 213 V HN 0.972 nan 8.190 nan 0.000 0.472 214 S N 5.375 121.042 115.700 -0.056 0.000 2.783 214 S HA 0.348 4.765 4.470 -0.088 0.000 0.205 214 S C 0.034 174.765 174.600 0.218 0.000 0.910 214 S CA 0.128 58.433 58.200 0.175 0.000 0.861 214 S CB 0.481 63.783 63.200 0.171 0.000 0.830 214 S HN 0.889 nan 8.310 nan 0.000 0.630 215 W N -0.372 120.884 121.300 -0.073 0.000 3.059 215 W HA 0.624 5.231 4.660 -0.089 0.000 0.329 215 W C -0.676 175.829 176.519 -0.023 0.000 1.246 215 W CA -0.651 56.641 57.345 -0.089 0.000 1.190 215 W CB 0.318 29.704 29.460 -0.123 0.000 1.423 215 W HN 0.527 nan 8.180 nan 0.000 0.571 216 G N 0.355 109.291 108.800 0.228 0.000 2.576 216 G HA2 0.484 4.391 3.960 -0.088 0.000 0.290 216 G HA3 0.484 4.391 3.960 -0.088 0.000 0.290 216 G C -1.824 173.235 174.900 0.264 0.000 1.442 216 G CA -0.850 44.342 45.100 0.153 0.000 0.792 216 G HN 0.498 nan 8.290 nan 0.000 0.491 220 c N 0.182 118.802 118.600 0.032 0.000 3.254 220 c HA 0.806 5.323 4.570 -0.088 0.000 0.264 220 c C 0.128 174.233 174.090 0.024 0.000 2.396 220 c CA -0.493 55.855 56.329 0.032 0.000 1.468 220 c CB -1.086 41.449 42.510 0.040 0.000 2.871 220 c HN 0.637 nan 8.230 nan 0.000 0.480 221 R N 0.407 120.893 120.500 -0.023 0.000 4.287 221 R HA 0.139 4.426 4.340 -0.088 0.000 0.240 221 R C -2.048 174.208 176.300 -0.074 0.000 1.008 221 R CA -0.498 55.582 56.100 -0.033 0.000 1.248 221 R CB 0.703 30.989 30.300 -0.022 0.000 1.227 221 R HN 0.231 nan 8.270 nan 0.000 0.590 222 D N 0.526 120.893 120.400 -0.054 0.000 2.443 222 D HA 0.278 4.865 4.640 -0.088 0.000 0.239 222 D C 1.264 177.499 176.300 -0.110 0.000 1.136 222 D CA 2.040 55.998 54.000 -0.072 0.000 0.879 222 D CB 0.641 41.423 40.800 -0.030 0.000 1.195 222 D HN 0.736 nan 8.370 nan 0.000 0.443 223 G N 1.085 109.786 108.800 -0.166 0.000 2.168 223 G HA2 -0.310 3.597 3.960 -0.088 0.000 0.257 223 G HA3 -0.310 3.597 3.960 -0.088 0.000 0.257 223 G C 0.113 174.810 174.900 -0.339 0.000 0.997 223 G CA 0.343 45.333 45.100 -0.183 0.000 0.708 223 G HN 0.454 nan 8.290 nan 0.000 0.520 224 K N -1.171 118.927 120.400 -0.503 0.000 2.435 224 K HA 0.662 4.929 4.320 -0.088 0.000 0.251 224 K C -1.163 175.008 176.600 -0.714 0.000 0.954 224 K CA -0.839 55.183 56.287 -0.442 0.000 0.820 224 K CB 1.826 34.259 32.500 -0.113 0.000 1.292 224 K HN 0.090 nan 8.250 nan 0.000 0.436 225 Y N -1.035 119.273 120.300 0.013 0.000 2.570 225 Y HA 0.437 4.934 4.550 -0.089 0.000 0.345 225 Y C 0.708 176.484 175.900 -0.206 0.000 1.014 225 Y CA -0.951 57.070 58.100 -0.132 0.000 1.063 225 Y CB 1.810 40.096 38.460 -0.291 0.000 1.272 225 Y HN 0.701 nan 8.280 nan 0.000 0.477 226 G N 1.015 109.743 108.800 -0.120 0.000 2.372 226 G HA2 0.481 4.388 3.960 -0.088 0.000 0.283 226 G HA3 0.481 4.388 3.960 -0.088 0.000 0.283 226 G C -1.487 172.931 174.900 -0.803 0.000 1.177 226 G CA -0.158 44.721 45.100 -0.369 0.000 0.842 226 G HN 0.324 nan 8.290 nan 0.000 0.503 227 F N 0.380 119.699 119.950 -1.053 0.000 2.492 227 F HA 0.620 5.094 4.527 -0.089 0.000 0.327 227 F C -0.453 174.591 175.800 -1.259 0.000 1.079 227 F CA -0.388 56.943 58.000 -1.115 0.000 0.967 227 F CB 2.265 40.243 39.000 -1.703 0.000 1.169 227 F HN 0.348 nan 8.300 nan 0.000 0.472 228 Y N -0.291 119.670 120.300 -0.566 0.000 2.504 228 Y HA 0.366 4.863 4.550 -0.090 0.000 0.344 228 Y C -0.067 175.616 175.900 -0.362 0.000 1.023 228 Y CA -1.362 56.402 58.100 -0.560 0.000 1.020 228 Y CB 1.859 39.579 38.460 -1.233 0.000 1.282 228 Y HN 0.424 nan 8.280 nan 0.000 0.454 229 T N 2.285 116.877 114.554 0.063 0.000 2.916 229 T HA -0.036 4.261 4.350 -0.088 0.000 0.303 229 T C -0.204 174.660 174.700 0.274 0.000 1.025 229 T CA -0.098 62.109 62.100 0.179 0.000 1.142 229 T CB 0.035 69.021 68.868 0.197 0.000 0.947 229 T HN 0.486 nan 8.240 nan 0.000 0.544 230 H N 3.826 123.065 119.070 0.282 0.000 3.067 230 H HA 0.178 4.682 4.556 -0.088 0.000 0.265 230 H C 0.978 176.481 175.328 0.292 0.000 1.234 230 H CA -0.409 55.883 56.048 0.406 0.000 1.452 230 H CB 0.054 30.020 29.762 0.341 0.000 1.527 230 H HN 0.399 nan 8.280 nan 0.000 0.486 231 V N 5.971 126.112 119.914 0.379 0.000 2.287 231 V HA -0.297 3.770 4.120 -0.088 0.000 0.248 231 V C 2.236 178.514 176.094 0.307 0.000 1.053 231 V CA 1.856 64.343 62.300 0.311 0.000 1.027 231 V CB -0.922 31.062 31.823 0.268 0.000 0.646 231 V HN 0.590 nan 8.190 nan 0.000 0.447 232 F N 1.683 121.805 119.950 0.286 0.000 2.087 232 F HA -0.241 4.233 4.527 -0.089 0.000 0.299 232 F C 2.641 178.595 175.800 0.257 0.000 1.100 232 F CA 1.860 60.014 58.000 0.257 0.000 1.226 232 F CB -0.345 38.785 39.000 0.216 0.000 0.983 232 F HN 0.015 nan 8.300 nan 0.000 0.479 233 R N 0.161 120.756 120.500 0.158 0.000 2.193 233 R HA -0.091 4.196 4.340 -0.088 0.000 0.229 233 R C 1.828 178.087 176.300 -0.067 0.000 1.110 233 R CA 1.232 57.278 56.100 -0.090 0.000 0.988 233 R CB -0.710 29.526 30.300 -0.105 0.000 0.871 233 R HN 0.399 nan 8.270 nan 0.000 0.458 234 L N 0.225 121.476 121.223 0.047 0.000 2.728 234 L HA 0.117 4.404 4.340 -0.088 0.000 0.238 234 L C 2.008 178.977 176.870 0.164 0.000 1.143 234 L CA -0.220 54.718 54.840 0.163 0.000 0.937 234 L CB 0.025 42.231 42.059 0.245 0.000 1.225 234 L HN -0.156 nan 8.230 nan 0.000 0.507 235 K N 1.840 122.223 120.400 -0.029 0.000 2.059 235 K HA -0.252 4.015 4.320 -0.088 0.000 0.212 235 K C 2.349 178.915 176.600 -0.056 0.000 1.050 235 K CA 2.325 58.569 56.287 -0.073 0.000 0.927 235 K CB -0.254 32.072 32.500 -0.291 0.000 0.714 235 K HN 0.297 nan 8.250 nan 0.000 0.447 236 K N -0.110 120.249 120.400 -0.067 0.000 2.074 236 K HA -0.200 4.067 4.320 -0.088 0.000 0.209 236 K C 2.049 178.646 176.600 -0.004 0.000 1.048 236 K CA 1.927 58.194 56.287 -0.034 0.000 0.926 236 K CB -1.508 30.982 32.500 -0.017 0.000 0.713 236 K HN 0.506 nan 8.250 nan 0.000 0.444 237 W N 0.716 121.989 121.300 -0.044 0.000 2.358 237 W HA -0.072 4.534 4.660 -0.089 0.000 0.303 237 W C 1.788 178.259 176.519 -0.080 0.000 1.208 237 W CA 1.659 58.974 57.345 -0.050 0.000 1.274 237 W CB -0.236 29.235 29.460 0.019 0.000 1.138 237 W HN 0.262 nan 8.180 nan 0.000 0.515 238 I N 0.275 120.685 120.570 -0.266 0.000 2.179 238 I HA -0.366 3.751 4.170 -0.088 0.000 0.242 238 I C 2.571 178.383 176.117 -0.507 0.000 1.088 238 I CA 1.833 62.863 61.300 -0.449 0.000 1.357 238 I CB -0.699 37.225 38.000 -0.128 0.000 1.051 238 I HN 0.051 nan 8.210 nan 0.000 0.409 239 Q N 0.722 120.326 119.800 -0.327 0.000 2.020 239 Q HA -0.281 4.006 4.340 -0.088 0.000 0.202 239 Q C 2.186 177.988 176.000 -0.329 0.000 0.982 239 Q CA 2.154 57.788 55.803 -0.281 0.000 0.838 239 Q CB -0.121 28.518 28.738 -0.166 0.000 0.899 239 Q HN 0.353 nan 8.270 nan 0.000 0.423 240 K N 0.126 120.333 120.400 -0.323 0.000 2.074 240 K HA -0.187 4.080 4.320 -0.088 0.000 0.209 240 K C 1.872 178.248 176.600 -0.374 0.000 1.048 240 K CA 1.819 57.930 56.287 -0.294 0.000 0.926 240 K CB -0.356 32.008 32.500 -0.227 0.000 0.713 240 K HN 0.244 nan 8.250 nan 0.000 0.444 241 V N -0.929 118.645 119.914 -0.566 0.000 2.649 241 V HA -0.013 4.054 4.120 -0.088 0.000 0.248 241 V C 2.043 177.887 176.094 -0.417 0.000 1.054 241 V CA 1.139 63.165 62.300 -0.458 0.000 1.073 241 V CB -0.378 31.010 31.823 -0.725 0.000 0.699 241 V HN 0.350 nan 8.190 nan 0.000 0.463 242 I N 1.837 122.007 120.570 -0.668 0.000 2.361 242 I HA -0.125 3.992 4.170 -0.088 0.000 0.251 242 I C 2.724 178.685 176.117 -0.260 0.000 1.133 242 I CA 2.042 62.910 61.300 -0.721 0.000 1.413 242 I CB -0.835 36.657 38.000 -0.847 0.000 1.073 242 I HN 0.602 nan 8.210 nan 0.000 0.424 243 D N -0.127 120.124 120.400 -0.249 0.000 2.197 243 D HA -0.080 4.507 4.640 -0.088 0.000 0.212 243 D C 2.294 178.464 176.300 -0.216 0.000 0.963 243 D CA 1.159 55.058 54.000 -0.169 0.000 0.864 243 D CB -0.717 39.983 40.800 -0.165 0.000 1.009 243 D HN 0.373 nan 8.370 nan 0.000 0.479 244 Q N -0.667 118.923 119.800 -0.350 0.000 2.344 244 Q HA 0.168 4.455 4.340 -0.088 0.000 0.212 244 Q C 0.443 175.811 176.000 -1.054 0.000 0.991 244 Q CA 1.654 57.001 55.803 -0.759 0.000 0.897 244 Q CB -1.038 nan 28.738 nan 0.000 0.915 244 Q HN 1.236 nan 8.270 nan 0.000 0.438 245 F N -3.946 115.964 119.950 -0.067 0.000 3.819 245 F HA 0.589 5.063 4.527 -0.087 0.000 0.429 245 F C 0.231 176.164 175.800 0.222 0.000 0.922 245 F CA -1.209 56.833 58.000 0.070 0.000 1.630 245 F CB 0.160 39.234 39.000 0.124 0.000 2.537 245 F HN 0.193 nan 8.300 nan 0.000 0.827 246 G N -0.378 108.664 108.800 0.403 0.000 3.000 246 G HA2 1.059 4.966 3.960 -0.088 0.000 0.170 246 G HA3 1.059 4.966 3.960 -0.088 0.000 0.170 246 G C -0.709 174.427 174.900 0.393 0.000 1.160 246 G CA 0.848 46.303 45.100 0.591 0.000 0.945 246 G HN 1.259 nan 8.290 nan 0.000 0.593 247 E N 0.000 120.438 120.200 0.396 0.000 2.725 247 E HA 0.000 4.297 4.350 -0.088 0.000 0.291 247 E CA 0.000 56.611 56.400 0.351 0.000 0.976 247 E CB 0.000 nan 29.700 nan 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440