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 2z91_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPDLV KPSQSLSLTc TVTGYSITSG YNHWIRQFPG NKLEWMGYIH DATA SEQUENCE YRGTTNYNTS LKSRISITRD SSKNQFFLQV TTEDTATYYc ACDDFYSXDY DATA SEQUENCE WGQGTIVTVS SAKTTPPSVY PLAPGXXXXX XXMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPXXXWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 3 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 3 Q CB 0.000 28.615 28.738 -0.205 0.000 1.108 4 L N 0.308 121.514 121.223 -0.027 0.000 2.422 4 L HA 0.770 5.114 4.340 0.007 0.000 0.264 4 L C -0.896 175.979 176.870 0.009 0.000 0.984 4 L CA -1.040 53.792 54.840 -0.013 0.000 0.819 4 L CB 2.622 44.668 42.059 -0.022 0.000 1.330 4 L HN 0.081 nan 8.230 nan 0.000 0.410 5 L N 2.287 123.506 121.223 -0.008 0.000 2.410 5 L HA 0.593 4.937 4.340 0.007 0.000 0.270 5 L C -0.852 176.020 176.870 0.003 0.000 0.983 5 L CA -0.028 54.818 54.840 0.010 0.000 0.822 5 L CB 2.284 44.348 42.059 0.009 0.000 1.285 5 L HN 0.784 nan 8.230 nan 0.000 0.409 6 E N 2.327 122.553 120.200 0.042 0.000 2.242 6 E HA 0.636 4.990 4.350 0.007 0.000 0.275 6 E C -0.571 176.064 176.600 0.059 0.000 1.002 6 E CA -0.320 56.136 56.400 0.094 0.000 0.841 6 E CB 1.672 31.485 29.700 0.189 0.000 1.109 6 E HN 0.564 nan 8.360 nan 0.000 0.394 7 S N 0.560 116.294 115.700 0.056 0.000 2.537 7 S HA 0.914 5.388 4.470 0.007 0.000 0.270 7 S C -0.290 174.304 174.600 -0.010 0.000 1.142 7 S CA -0.265 57.943 58.200 0.014 0.000 0.870 7 S CB 1.854 65.061 63.200 0.012 0.000 1.112 7 S HN 0.895 nan 8.310 nan 0.000 0.466 8 G N 1.250 110.026 108.800 -0.040 0.000 2.328 8 G HA2 0.498 4.462 3.960 0.007 0.000 0.299 8 G HA3 0.498 4.462 3.960 0.007 0.000 0.299 8 G C -3.485 171.364 174.900 -0.084 0.000 1.435 8 G CA -0.775 44.283 45.100 -0.069 0.000 0.865 8 G HN 0.757 nan 8.290 nan 0.000 0.601 9 P HA 0.201 nan 4.420 nan 0.000 0.268 9 P C 0.218 177.456 177.300 -0.104 0.000 1.208 9 P CA -0.231 62.816 63.100 -0.089 0.000 0.777 9 P CB 0.931 32.581 31.700 -0.083 0.000 0.875 10 D N 0.718 121.058 120.400 -0.099 0.000 2.149 10 D HA 0.006 4.650 4.640 0.007 0.000 0.206 10 D C 0.230 176.470 176.300 -0.100 0.000 0.967 10 D CA 0.727 54.661 54.000 -0.110 0.000 0.848 10 D CB 0.255 40.976 40.800 -0.132 0.000 0.998 10 D HN 0.153 nan 8.370 nan 0.000 0.474 11 L N 1.721 122.896 121.223 -0.079 0.000 2.296 11 L HA 0.357 4.701 4.340 0.007 0.000 0.286 11 L C -0.750 176.105 176.870 -0.026 0.000 1.023 11 L CA -0.556 54.259 54.840 -0.042 0.000 0.812 11 L CB 1.867 43.921 42.059 -0.009 0.000 1.223 11 L HN -0.138 nan 8.230 nan 0.000 0.421 12 V N 3.211 123.117 119.914 -0.013 0.000 2.709 12 V HA 0.475 4.599 4.120 0.007 0.000 0.308 12 V C -0.557 175.543 176.094 0.010 0.000 1.062 12 V CA -0.929 61.359 62.300 -0.021 0.000 0.901 12 V CB 2.060 33.847 31.823 -0.060 0.000 1.003 12 V HN 0.738 nan 8.190 nan 0.000 0.425 13 K N 5.305 125.710 120.400 0.008 0.000 2.295 13 K HA 0.419 4.743 4.320 0.007 0.000 0.270 13 K C -2.541 174.066 176.600 0.012 0.000 1.011 13 K CA -1.313 54.986 56.287 0.019 0.000 0.953 13 K CB 0.536 33.043 32.500 0.012 0.000 0.956 13 K HN 0.554 nan 8.250 nan 0.000 0.477 14 P HA -0.090 nan 4.420 nan 0.000 0.269 14 P C 0.031 177.333 177.300 0.002 0.000 1.209 14 P CA 0.508 63.617 63.100 0.015 0.000 0.776 14 P CB 0.964 32.676 31.700 0.020 0.000 0.876 15 S N -0.632 115.066 115.700 -0.002 0.000 2.154 15 S HA -0.192 4.282 4.470 0.007 0.000 0.247 15 S C 0.678 175.266 174.600 -0.019 0.000 1.170 15 S CA 0.743 58.937 58.200 -0.009 0.000 1.419 15 S CB -1.744 61.451 63.200 -0.008 0.000 1.768 15 S HN 0.429 nan 8.310 nan 0.000 0.587 16 Q N 1.528 121.315 119.800 -0.021 0.000 2.225 16 Q HA 0.766 5.110 4.340 0.007 0.000 0.177 16 Q C 0.267 176.238 176.000 -0.049 0.000 1.073 16 Q CA 0.152 55.934 55.803 -0.034 0.000 1.134 16 Q CB 0.640 29.358 28.738 -0.033 0.000 1.210 16 Q HN 0.479 nan 8.270 nan 0.000 0.599 17 S N 0.087 115.747 115.700 -0.066 0.000 2.537 17 S HA 0.556 5.030 4.470 0.007 0.000 0.301 17 S C -1.185 173.344 174.600 -0.119 0.000 1.092 17 S CA -0.667 57.479 58.200 -0.091 0.000 1.048 17 S CB 0.599 63.742 63.200 -0.094 0.000 1.053 17 S HN 0.393 nan 8.310 nan 0.000 0.501 18 L N 3.541 124.668 121.223 -0.159 0.000 2.307 18 L HA 0.693 5.037 4.340 0.007 0.000 0.284 18 L C -0.971 175.733 176.870 -0.277 0.000 1.023 18 L CA 0.006 54.708 54.840 -0.231 0.000 0.810 18 L CB 1.246 43.136 42.059 -0.282 0.000 1.231 18 L HN 0.682 nan 8.230 nan 0.000 0.423 19 S N 5.901 121.435 115.700 -0.278 0.000 2.547 19 S HA 0.791 5.265 4.470 0.007 0.000 0.281 19 S C -0.772 173.658 174.600 -0.284 0.000 1.118 19 S CA -0.521 57.517 58.200 -0.269 0.000 0.947 19 S CB 2.266 65.356 63.200 -0.183 0.000 1.053 19 S HN 0.565 nan 8.310 nan 0.000 0.482 20 L N 1.560 122.589 121.223 -0.323 0.000 2.424 20 L HA 0.664 5.008 4.340 0.007 0.000 0.258 20 L C -0.706 176.135 176.870 -0.049 0.000 0.995 20 L CA -0.722 53.963 54.840 -0.257 0.000 0.821 20 L CB 2.744 44.520 42.059 -0.472 0.000 1.383 20 L HN 0.524 nan 8.230 nan 0.000 0.410 21 T N 0.110 114.716 114.554 0.087 0.000 2.863 21 T HA 0.350 4.704 4.350 0.007 0.000 0.285 21 T C -1.171 173.574 174.700 0.075 0.000 1.009 21 T CA -0.366 61.811 62.100 0.129 0.000 0.989 21 T CB 1.851 70.811 68.868 0.153 0.000 1.004 21 T HN 0.588 nan 8.240 nan 0.000 0.455 22 c N 3.584 122.089 118.600 -0.159 0.000 2.322 22 c HA 0.657 5.231 4.570 0.007 0.000 0.324 22 c C 0.091 174.028 174.090 -0.256 0.000 1.249 22 c CA -0.291 55.836 56.329 -0.336 0.000 1.453 22 c CB -0.724 41.166 42.510 -1.034 0.000 2.145 22 c HN 0.932 nan 8.230 nan 0.000 0.466 23 T N 5.710 120.198 114.554 -0.109 0.000 2.743 23 T HA 0.430 4.784 4.350 0.007 0.000 0.292 23 T C -0.035 174.656 174.700 -0.015 0.000 0.972 23 T CA -0.211 61.860 62.100 -0.048 0.000 0.967 23 T CB 1.021 69.876 68.868 -0.022 0.000 0.926 23 T HN 0.561 nan 8.240 nan 0.000 0.459 24 V N 4.236 124.164 119.914 0.024 0.000 2.617 24 V HA 0.740 4.864 4.120 0.007 0.000 0.298 24 V C 0.579 176.682 176.094 0.014 0.000 1.048 24 V CA -0.648 61.670 62.300 0.029 0.000 0.964 24 V CB 1.719 33.586 31.823 0.074 0.000 1.004 24 V HN 1.092 nan 8.190 nan 0.000 0.466 25 T N -0.207 114.344 114.554 -0.005 0.000 2.952 25 T HA 0.661 5.015 4.350 0.007 0.000 0.305 25 T C 0.407 175.099 174.700 -0.014 0.000 1.064 25 T CA 0.102 62.199 62.100 -0.006 0.000 1.008 25 T CB 1.653 70.513 68.868 -0.013 0.000 1.078 25 T HN 1.745 nan 8.240 nan 0.000 0.459 26 G N 0.449 109.251 108.800 0.004 0.000 2.176 26 G HA2 -0.119 3.845 3.960 0.007 0.000 0.232 26 G HA3 -0.119 3.845 3.960 0.007 0.000 0.232 26 G C -0.312 174.650 174.900 0.103 0.000 0.986 26 G CA 0.215 45.323 45.100 0.013 0.000 0.643 26 G HN 1.491 nan 8.290 nan 0.000 0.522 27 Y N -0.054 120.208 120.300 -0.063 0.000 2.522 27 Y HA 0.530 5.083 4.550 0.006 0.000 0.326 27 Y C -0.462 175.422 175.900 -0.027 0.000 1.198 27 Y CA -0.282 57.794 58.100 -0.040 0.000 1.112 27 Y CB 1.025 39.464 38.460 -0.035 0.000 1.342 27 Y HN 0.536 nan 8.280 nan 0.000 0.460 28 S N 5.736 121.233 115.700 -0.338 0.000 2.448 28 S HA 0.244 4.718 4.470 0.007 0.000 0.279 28 S C 1.366 175.993 174.600 0.046 0.000 1.195 28 S CA -0.226 57.881 58.200 -0.156 0.000 1.051 28 S CB -0.211 62.836 63.200 -0.254 0.000 0.948 28 S HN 0.687 nan 8.310 nan 0.000 0.493 29 I N 3.341 123.980 120.570 0.116 0.000 3.010 29 I HA -0.017 4.157 4.170 0.007 0.000 0.271 29 I C 1.593 177.778 176.117 0.115 0.000 1.293 29 I CA 1.439 62.814 61.300 0.125 0.000 1.452 29 I CB -0.888 37.127 38.000 0.025 0.000 1.082 29 I HN 0.695 nan 8.210 nan 0.000 0.484 30 T N -3.627 110.967 114.554 0.068 0.000 3.022 30 T HA 0.217 4.571 4.350 0.007 0.000 0.250 30 T C 1.622 176.292 174.700 -0.050 0.000 1.060 30 T CA 0.531 62.687 62.100 0.092 0.000 1.013 30 T CB 0.109 69.016 68.868 0.064 0.000 0.982 30 T HN 0.326 nan 8.240 nan 0.000 0.508 31 S N 0.916 116.515 115.700 -0.169 0.000 2.348 31 S HA 0.502 4.976 4.470 0.007 0.000 0.219 31 S C 1.212 175.485 174.600 -0.545 0.000 1.033 31 S CA 0.669 58.635 58.200 -0.391 0.000 0.974 31 S CB -0.339 62.571 63.200 -0.485 0.000 0.868 31 S HN 0.937 nan 8.310 nan 0.000 0.459 32 G N -1.667 107.146 108.800 0.021 0.000 2.606 32 G HA2 0.548 4.512 3.960 0.007 0.000 0.300 32 G HA3 0.548 4.512 3.960 0.007 0.000 0.300 32 G C -1.777 173.265 174.900 0.237 0.000 1.360 32 G CA -0.681 44.432 45.100 0.022 0.000 0.783 32 G HN 0.103 nan 8.290 nan 0.000 0.484 33 Y N -1.840 118.508 120.300 0.080 0.000 2.504 33 Y HA -0.176 4.378 4.550 0.006 0.000 0.025 33 Y C 0.529 176.392 175.900 -0.062 0.000 1.700 33 Y CA 0.184 58.267 58.100 -0.030 0.000 1.420 33 Y CB -0.559 37.813 38.460 -0.145 0.000 2.066 33 Y HN 0.783 nan 8.280 nan 0.000 0.254 34 N N 0.184 118.896 118.700 0.020 0.000 2.867 34 N HA 0.662 5.406 4.740 0.007 0.000 0.326 34 N C -1.035 174.239 175.510 -0.393 0.000 1.355 34 N CA -0.415 52.409 53.050 -0.377 0.000 0.830 34 N CB 0.805 38.838 38.487 -0.756 0.000 1.152 34 N HN 0.628 nan 8.380 nan 0.000 0.569 35 H N -2.232 116.786 119.070 -0.086 0.000 2.921 35 H HA 0.128 4.687 4.556 0.005 0.000 0.287 35 H C -1.413 173.865 175.328 -0.083 0.000 1.434 35 H CA -0.605 55.506 56.048 0.105 0.000 1.178 35 H CB 0.619 30.532 29.762 0.253 0.000 1.836 35 H HN 0.442 nan 8.280 nan 0.000 0.495 36 W N 1.624 123.087 121.300 0.272 0.000 2.619 36 W HA 0.660 5.323 4.660 0.005 0.000 0.327 36 W C -0.775 175.797 176.519 0.088 0.000 1.027 36 W CA -0.366 57.080 57.345 0.168 0.000 1.233 36 W CB 1.446 30.980 29.460 0.124 0.000 1.370 36 W HN 0.248 nan 8.180 nan 0.000 0.453 37 I N 4.396 125.205 120.570 0.399 0.000 2.619 37 I HA 0.503 4.677 4.170 0.007 0.000 0.292 37 I C -0.326 175.951 176.117 0.267 0.000 1.100 37 I CA -1.273 60.214 61.300 0.310 0.000 1.043 37 I CB 2.003 40.215 38.000 0.353 0.000 1.239 37 I HN 0.394 nan 8.210 nan 0.000 0.420 38 R N 4.251 124.744 120.500 -0.012 0.000 2.854 38 R HA 0.742 5.086 4.340 0.007 0.000 0.271 38 R C -1.190 174.881 176.300 -0.383 0.000 0.996 38 R CA -0.971 54.908 56.100 -0.370 0.000 0.961 38 R CB 2.075 31.759 30.300 -1.026 0.000 1.182 38 R HN 0.581 nan 8.270 nan 0.000 0.479 39 Q N 2.022 121.577 119.800 -0.408 0.000 2.292 39 Q HA 0.349 4.693 4.340 0.007 0.000 0.270 39 Q C -1.597 174.183 176.000 -0.366 0.000 1.024 39 Q CA -0.690 54.942 55.803 -0.285 0.000 0.768 39 Q CB 1.283 30.046 28.738 0.043 0.000 1.250 39 Q HN 0.566 nan 8.270 nan 0.000 0.447 40 F N 3.700 123.656 119.950 0.009 0.000 2.378 40 F HA 0.435 4.966 4.527 0.005 0.000 0.319 40 F C -1.633 174.187 175.800 0.034 0.000 1.155 40 F CA -2.065 55.943 58.000 0.013 0.000 1.157 40 F CB 0.321 39.334 39.000 0.023 0.000 1.252 40 F HN 0.445 nan 8.300 nan 0.000 0.550 41 P HA 0.176 nan 4.420 nan 0.000 0.270 41 P C 0.452 177.846 177.300 0.156 0.000 1.242 41 P CA 0.575 63.773 63.100 0.162 0.000 0.768 41 P CB 0.736 32.528 31.700 0.154 0.000 0.820 42 G N 3.556 112.432 108.800 0.126 0.000 2.485 42 G HA2 -0.186 3.778 3.960 0.007 0.000 0.181 42 G HA3 -0.186 3.778 3.960 0.007 0.000 0.181 42 G C 0.500 175.462 174.900 0.104 0.000 0.999 42 G CA -0.006 45.158 45.100 0.107 0.000 0.721 42 G HN 0.411 nan 8.290 nan 0.000 0.486 43 N N -1.043 117.728 118.700 0.118 0.000 2.984 43 N HA -0.127 4.617 4.740 0.007 0.000 0.227 43 N C 0.402 175.981 175.510 0.116 0.000 0.903 43 N CA 1.477 54.585 53.050 0.096 0.000 0.995 43 N CB -0.845 37.681 38.487 0.064 0.000 1.065 43 N HN 0.648 nan 8.380 nan 0.000 0.585 44 K N 1.793 122.303 120.400 0.184 0.000 2.412 44 K HA 0.244 4.568 4.320 0.007 0.000 0.281 44 K C 0.112 176.857 176.600 0.241 0.000 1.027 44 K CA 0.111 56.535 56.287 0.230 0.000 0.989 44 K CB 0.318 32.993 32.500 0.291 0.000 0.935 44 K HN 0.259 nan 8.250 nan 0.000 0.475 45 L N 2.962 124.291 121.223 0.176 0.000 2.331 45 L HA 0.422 4.766 4.340 0.007 0.000 0.275 45 L C 0.054 177.042 176.870 0.195 0.000 1.022 45 L CA -0.408 54.509 54.840 0.127 0.000 0.812 45 L CB 1.495 43.619 42.059 0.108 0.000 1.257 45 L HN 0.683 nan 8.230 nan 0.000 0.435 46 E N 1.873 122.167 120.200 0.157 0.000 2.307 46 E HA 0.117 4.471 4.350 0.007 0.000 0.280 46 E C -1.853 174.903 176.600 0.260 0.000 0.900 46 E CA -0.731 55.813 56.400 0.240 0.000 0.790 46 E CB 1.253 31.140 29.700 0.310 0.000 1.261 46 E HN 0.485 nan 8.360 nan 0.000 0.405 47 W N 6.729 128.117 121.300 0.147 0.000 2.238 47 W HA 0.223 4.886 4.660 0.006 0.000 0.321 47 W C 0.144 176.776 176.519 0.189 0.000 1.293 47 W CA 0.011 57.459 57.345 0.171 0.000 1.204 47 W CB 0.840 30.402 29.460 0.169 0.000 1.167 47 W HN 0.726 nan 8.180 nan 0.000 0.553 48 M N 4.257 123.570 119.600 -0.478 0.000 2.691 48 M HA 0.365 4.849 4.480 0.007 0.000 0.261 48 M C 0.944 176.708 176.300 -0.894 0.000 1.227 48 M CA 1.063 56.091 55.300 -0.454 0.000 1.197 48 M CB 0.222 32.758 32.600 -0.107 0.000 1.294 48 M HN 0.586 nan 8.290 nan 0.000 0.508 49 G N -0.292 107.749 108.800 -1.265 0.000 2.320 49 G HA2 0.382 4.346 3.960 0.007 0.000 0.297 49 G HA3 0.382 4.346 3.960 0.007 0.000 0.297 49 G C -2.332 172.506 174.900 -0.104 0.000 1.344 49 G CA -0.785 43.770 45.100 -0.909 0.000 0.851 49 G HN 0.259 nan 8.290 nan 0.000 0.567 50 Y N -1.639 118.697 120.300 0.059 0.000 2.638 50 Y HA 0.849 5.402 4.550 0.004 0.000 0.335 50 Y C -1.266 174.546 175.900 -0.148 0.000 1.155 50 Y CA -1.991 56.070 58.100 -0.066 0.000 1.046 50 Y CB 1.328 39.568 38.460 -0.366 0.000 1.303 50 Y HN 0.911 nan 8.280 nan 0.000 0.460 51 I N 2.084 122.710 120.570 0.093 0.000 2.509 51 I HA 0.507 4.681 4.170 0.007 0.000 0.293 51 I C -0.596 175.471 176.117 -0.083 0.000 1.020 51 I CA -0.598 60.713 61.300 0.018 0.000 1.088 51 I CB 1.558 39.581 38.000 0.037 0.000 1.267 51 I HN 0.946 nan 8.210 nan 0.000 0.430 52 H N 4.765 123.867 119.070 0.054 0.000 2.394 52 H HA 0.114 4.672 4.556 0.005 0.000 0.258 52 H C -0.604 174.737 175.328 0.022 0.000 1.608 52 H CA 0.883 56.920 56.048 -0.017 0.000 1.531 52 H CB 0.160 29.881 29.762 -0.068 0.000 1.700 52 H HN 0.631 nan 8.280 nan 0.000 0.779 53 Y N -0.329 120.059 120.300 0.147 0.000 2.658 53 Y HA 0.344 4.900 4.550 0.009 0.000 0.276 53 Y C 0.256 176.190 175.900 0.057 0.000 1.167 53 Y CA -0.595 57.547 58.100 0.069 0.000 1.230 53 Y CB 0.103 38.601 38.460 0.064 0.000 1.144 53 Y HN 0.411 nan 8.280 nan 0.000 0.529 54 R N -0.910 119.599 120.500 0.015 0.000 2.544 54 R HA 0.494 4.838 4.340 0.007 0.000 0.426 54 R C 1.073 177.393 176.300 0.034 0.000 0.943 54 R CA 0.101 56.191 56.100 -0.017 0.000 1.162 54 R CB 0.067 30.260 30.300 -0.179 0.000 1.588 54 R HN 0.322 nan 8.270 nan 0.000 0.563 55 G N 0.899 109.747 108.800 0.080 0.000 2.205 55 G HA2 -0.307 3.657 3.960 0.007 0.000 0.261 55 G HA3 -0.307 3.657 3.960 0.007 0.000 0.261 55 G C 0.247 175.203 174.900 0.093 0.000 0.980 55 G CA 0.608 45.762 45.100 0.090 0.000 0.632 55 G HN 0.358 nan 8.290 nan 0.000 0.533 56 T N 2.148 116.773 114.554 0.118 0.000 2.888 56 T HA 0.496 4.850 4.350 0.007 0.000 0.301 56 T C 0.868 175.674 174.700 0.177 0.000 1.001 56 T CA 0.997 63.195 62.100 0.163 0.000 1.147 56 T CB 1.123 70.119 68.868 0.214 0.000 0.931 56 T HN 0.957 nan 8.240 nan 0.000 0.541 57 T N 1.150 115.693 114.554 -0.018 0.000 2.940 57 T HA 0.610 4.964 4.350 0.007 0.000 0.288 57 T C -0.632 173.803 174.700 -0.441 0.000 1.045 57 T CA -1.095 60.857 62.100 -0.247 0.000 1.018 57 T CB 1.567 70.181 68.868 -0.423 0.000 1.151 57 T HN 0.587 nan 8.240 nan 0.000 0.529 58 N N 0.104 118.388 118.700 -0.693 0.000 2.503 58 N HA 0.387 5.131 4.740 0.007 0.000 0.287 58 N C -1.861 173.360 175.510 -0.482 0.000 1.096 58 N CA -0.691 51.999 53.050 -0.600 0.000 0.936 58 N CB 1.563 39.619 38.487 -0.718 0.000 1.570 58 N HN 0.712 nan 8.380 nan 0.000 0.504 59 Y N 0.713 120.935 120.300 -0.131 0.000 2.528 59 Y HA 0.342 4.897 4.550 0.009 0.000 0.335 59 Y C 0.500 176.354 175.900 -0.077 0.000 1.093 59 Y CA -1.305 56.677 58.100 -0.198 0.000 1.134 59 Y CB 1.078 39.469 38.460 -0.114 0.000 1.253 59 Y HN 0.469 nan 8.280 nan 0.000 0.478 60 N N 0.986 119.690 118.700 0.006 0.000 2.452 60 N HA -0.025 4.719 4.740 0.007 0.000 0.266 60 N C 0.639 176.237 175.510 0.147 0.000 1.175 60 N CA 0.510 53.654 53.050 0.156 0.000 0.945 60 N CB 1.233 39.770 38.487 0.082 0.000 1.063 60 N HN 0.774 nan 8.380 nan 0.000 0.472 61 T N 2.073 116.730 114.554 0.171 0.000 2.649 61 T HA -0.242 4.112 4.350 0.007 0.000 0.268 61 T C 1.662 176.417 174.700 0.091 0.000 1.036 61 T CA 2.448 64.623 62.100 0.125 0.000 1.157 61 T CB -0.382 68.554 68.868 0.114 0.000 0.861 61 T HN 0.776 nan 8.240 nan 0.000 0.445 62 S N 0.563 116.318 115.700 0.091 0.000 2.603 62 S HA 0.158 4.632 4.470 0.007 0.000 0.229 62 S C 1.564 176.192 174.600 0.047 0.000 0.972 62 S CA 0.402 58.642 58.200 0.068 0.000 0.935 62 S CB -0.406 62.839 63.200 0.076 0.000 0.769 62 S HN 0.490 nan 8.310 nan 0.000 0.536 63 L N -0.476 120.768 121.223 0.035 0.000 2.878 63 L HA 0.357 4.701 4.340 0.007 0.000 0.253 63 L C 2.172 179.010 176.870 -0.053 0.000 1.135 63 L CA -0.110 54.722 54.840 -0.013 0.000 0.943 63 L CB -0.124 41.911 42.059 -0.039 0.000 1.307 63 L HN 0.173 nan 8.230 nan 0.000 0.545 64 K N 1.179 121.581 120.400 0.003 0.000 2.207 64 K HA -0.274 4.050 4.320 0.007 0.000 0.208 64 K C 2.042 178.633 176.600 -0.016 0.000 1.046 64 K CA 2.151 58.457 56.287 0.031 0.000 0.929 64 K CB 0.028 32.591 32.500 0.105 0.000 0.720 64 K HN 0.402 nan 8.250 nan 0.000 0.463 65 S N -0.766 114.923 115.700 -0.018 0.000 2.528 65 S HA 0.031 4.505 4.470 0.007 0.000 0.219 65 S C 1.385 175.952 174.600 -0.054 0.000 0.985 65 S CA 0.028 58.215 58.200 -0.023 0.000 0.914 65 S CB 0.175 63.373 63.200 -0.005 0.000 0.776 65 S HN 0.340 nan 8.310 nan 0.000 0.526 66 R N -0.264 120.186 120.500 -0.084 0.000 2.446 66 R HA 0.533 4.877 4.340 0.007 0.000 0.254 66 R C 0.229 176.433 176.300 -0.161 0.000 0.918 66 R CA -0.104 55.938 56.100 -0.097 0.000 1.069 66 R CB 0.401 30.660 30.300 -0.068 0.000 1.194 66 R HN 0.391 nan 8.270 nan 0.000 0.534 67 I N 0.257 120.671 120.570 -0.260 0.000 2.676 67 I HA 0.359 4.533 4.170 0.007 0.000 0.309 67 I C -0.865 174.930 176.117 -0.538 0.000 0.990 67 I CA -0.582 60.476 61.300 -0.404 0.000 1.168 67 I CB 1.885 39.574 38.000 -0.518 0.000 1.343 67 I HN -0.046 nan 8.210 nan 0.000 0.482 68 S N 6.859 122.309 115.700 -0.416 0.000 2.562 68 S HA 0.588 5.062 4.470 0.007 0.000 0.274 68 S C -1.265 173.324 174.600 -0.018 0.000 1.160 68 S CA -0.640 57.435 58.200 -0.208 0.000 0.933 68 S CB 1.001 64.156 63.200 -0.074 0.000 1.100 68 S HN 0.469 nan 8.310 nan 0.000 0.468 69 I N 4.207 124.924 120.570 0.246 0.000 2.466 69 I HA 0.533 4.707 4.170 0.007 0.000 0.289 69 I C 0.080 176.421 176.117 0.374 0.000 1.026 69 I CA -0.473 61.050 61.300 0.373 0.000 1.078 69 I CB 2.299 40.616 38.000 0.529 0.000 1.249 69 I HN 0.828 nan 8.210 nan 0.000 0.429 70 T N 3.210 118.017 114.554 0.422 0.000 2.812 70 T HA 0.804 5.158 4.350 0.007 0.000 0.294 70 T C -0.702 174.303 174.700 0.509 0.000 1.159 70 T CA -0.978 61.365 62.100 0.404 0.000 1.008 70 T CB 2.631 71.698 68.868 0.332 0.000 1.289 70 T HN 0.804 nan 8.240 nan 0.000 0.514 71 R N -0.263 120.484 120.500 0.412 0.000 2.781 71 R HA 0.757 5.101 4.340 0.007 0.000 0.269 71 R C -2.088 174.405 176.300 0.323 0.000 1.025 71 R CA -0.884 55.393 56.100 0.295 0.000 0.914 71 R CB 1.314 31.732 30.300 0.196 0.000 1.236 71 R HN 0.581 nan 8.270 nan 0.000 0.465 72 D N -0.184 120.334 120.400 0.196 0.000 2.375 72 D HA 0.286 4.930 4.640 0.007 0.000 0.259 72 D C 0.081 176.448 176.300 0.112 0.000 1.235 72 D CA -0.255 53.870 54.000 0.208 0.000 0.924 72 D CB 1.729 42.709 40.800 0.301 0.000 1.143 72 D HN 0.543 nan 8.370 nan 0.000 0.529 73 S N 0.693 116.453 115.700 0.101 0.000 2.380 73 S HA -0.278 4.196 4.470 0.007 0.000 0.229 73 S C 2.158 176.791 174.600 0.055 0.000 1.050 73 S CA 1.865 60.108 58.200 0.071 0.000 1.100 73 S CB -0.349 62.890 63.200 0.066 0.000 0.984 73 S HN 0.700 nan 8.310 nan 0.000 0.434 74 S N 1.638 117.373 115.700 0.059 0.000 2.400 74 S HA -0.190 4.284 4.470 0.007 0.000 0.234 74 S C 1.440 176.066 174.600 0.043 0.000 1.049 74 S CA 1.434 59.661 58.200 0.046 0.000 1.039 74 S CB -0.423 62.807 63.200 0.050 0.000 0.856 74 S HN 0.506 nan 8.310 nan 0.000 0.465 75 K N 1.045 121.479 120.400 0.057 0.000 2.374 75 K HA 0.216 4.540 4.320 0.007 0.000 0.196 75 K C 0.182 176.800 176.600 0.031 0.000 1.023 75 K CA -0.022 56.294 56.287 0.047 0.000 1.103 75 K CB -0.178 32.363 32.500 0.069 0.000 0.848 75 K HN 0.499 nan 8.250 nan 0.000 0.528 76 N N 2.631 121.351 118.700 0.033 0.000 2.714 76 N HA -0.194 4.550 4.740 0.007 0.000 0.253 76 N C -1.323 174.209 175.510 0.036 0.000 1.024 76 N CA 0.646 53.718 53.050 0.036 0.000 0.726 76 N CB -0.494 38.009 38.487 0.027 0.000 0.908 76 N HN 0.460 nan 8.380 nan 0.000 0.542 77 Q N -0.064 119.738 119.800 0.003 0.000 2.418 77 Q HA 0.636 4.980 4.340 0.007 0.000 0.282 77 Q C -0.925 174.969 176.000 -0.177 0.000 1.044 77 Q CA -1.040 54.713 55.803 -0.083 0.000 0.813 77 Q CB 1.292 29.904 28.738 -0.210 0.000 1.428 77 Q HN 0.229 nan 8.270 nan 0.000 0.402 78 F N -0.837 118.853 119.950 -0.433 0.000 2.593 78 F HA 0.873 5.404 4.527 0.008 0.000 0.320 78 F C -1.445 174.147 175.800 -0.347 0.000 1.060 78 F CA -1.229 56.530 58.000 -0.402 0.000 0.940 78 F CB 1.310 40.276 39.000 -0.057 0.000 1.268 78 F HN 0.447 nan 8.300 nan 0.000 0.475 79 F N 1.570 121.724 119.950 0.340 0.000 2.594 79 F HA 0.771 5.302 4.527 0.006 0.000 0.335 79 F C -0.910 174.961 175.800 0.118 0.000 1.058 79 F CA -1.337 56.767 58.000 0.174 0.000 0.981 79 F CB 1.765 40.795 39.000 0.050 0.000 1.289 79 F HN 0.562 nan 8.300 nan 0.000 0.490 80 L N 1.411 122.554 121.223 -0.132 0.000 2.409 80 L HA 0.585 4.929 4.340 0.007 0.000 0.272 80 L C -1.336 175.305 176.870 -0.381 0.000 0.980 80 L CA -0.287 54.222 54.840 -0.551 0.000 0.826 80 L CB 1.961 43.021 42.059 -1.666 0.000 1.268 80 L HN 0.714 nan 8.230 nan 0.000 0.407 81 Q N 3.886 123.523 119.800 -0.270 0.000 2.394 81 Q HA 0.931 5.275 4.340 0.007 0.000 0.273 81 Q C -1.493 174.370 176.000 -0.228 0.000 1.089 81 Q CA -0.842 54.823 55.803 -0.230 0.000 0.812 81 Q CB 3.172 31.816 28.738 -0.156 0.000 1.353 81 Q HN 0.713 nan 8.270 nan 0.000 0.438 82 V N -2.445 117.459 119.914 -0.016 0.000 3.121 82 V HA 0.773 4.897 4.120 0.007 0.000 0.263 82 V C -1.049 175.056 176.094 0.017 0.000 1.795 82 V CA -0.794 61.510 62.300 0.005 0.000 0.979 82 V CB 1.299 33.122 31.823 0.000 0.000 1.335 82 V HN 0.924 nan 8.190 nan 0.000 0.462 83 T N -2.350 112.225 114.554 0.036 0.000 2.887 83 T HA 0.598 4.952 4.350 0.007 0.000 0.292 83 T C 1.166 175.901 174.700 0.058 0.000 1.087 83 T CA 0.162 62.283 62.100 0.036 0.000 1.009 83 T CB 1.452 70.335 68.868 0.025 0.000 1.203 83 T HN 2.168 nan 8.240 nan 0.000 0.518 84 T N -0.973 113.614 114.554 0.056 0.000 2.822 84 T HA -0.142 4.212 4.350 0.007 0.000 0.270 84 T C 1.263 176.018 174.700 0.091 0.000 1.064 84 T CA 1.307 63.454 62.100 0.079 0.000 1.131 84 T CB -0.658 68.249 68.868 0.066 0.000 0.858 84 T HN 0.702 nan 8.240 nan 0.000 0.483 85 E N 1.432 121.668 120.200 0.060 0.000 2.515 85 E HA -0.062 4.292 4.350 0.007 0.000 0.201 85 E C 0.959 177.640 176.600 0.136 0.000 1.071 85 E CA 0.567 56.990 56.400 0.039 0.000 0.880 85 E CB -0.206 29.472 29.700 -0.038 0.000 0.828 85 E HN 0.672 nan 8.360 nan 0.000 0.540 86 D N 0.584 121.095 120.400 0.185 0.000 2.349 86 D HA 0.004 4.648 4.640 0.007 0.000 0.214 86 D C -0.023 176.475 176.300 0.330 0.000 1.063 86 D CA 0.217 54.391 54.000 0.291 0.000 0.847 86 D CB 0.342 41.265 40.800 0.205 0.000 0.933 86 D HN -0.063 nan 8.370 nan 0.000 0.513 87 T N 1.540 116.254 114.554 0.266 0.000 2.817 87 T HA 0.439 4.793 4.350 0.007 0.000 0.295 87 T C 0.218 175.071 174.700 0.256 0.000 0.958 87 T CA 0.049 62.291 62.100 0.237 0.000 1.157 87 T CB 0.922 69.906 68.868 0.192 0.000 0.898 87 T HN 0.130 nan 8.240 nan 0.000 0.536 88 A N 3.345 126.284 122.820 0.198 0.000 2.511 88 A HA 0.682 5.006 4.320 0.007 0.000 0.293 88 A C -0.468 177.084 177.584 -0.052 0.000 1.098 88 A CA -0.935 51.086 52.037 -0.027 0.000 0.643 88 A CB 0.924 19.677 19.000 -0.412 0.000 1.302 88 A HN 0.516 nan 8.150 nan 0.000 0.446 89 T N 1.317 115.742 114.554 -0.216 0.000 2.744 89 T HA 0.571 4.925 4.350 0.007 0.000 0.291 89 T C -1.421 173.059 174.700 -0.367 0.000 0.957 89 T CA 0.509 62.478 62.100 -0.218 0.000 1.002 89 T CB -0.176 68.522 68.868 -0.284 0.000 0.919 89 T HN 0.312 nan 8.240 nan 0.000 0.468 90 Y N 2.733 122.909 120.300 -0.206 0.000 2.328 90 Y HA 0.480 5.033 4.550 0.006 0.000 0.337 90 Y C -0.254 175.650 175.900 0.006 0.000 1.008 90 Y CA -0.940 57.144 58.100 -0.027 0.000 1.129 90 Y CB 0.755 39.222 38.460 0.011 0.000 1.185 90 Y HN 0.583 nan 8.280 nan 0.000 0.476 91 Y N 1.784 122.305 120.300 0.368 0.000 2.468 91 Y HA 0.584 5.138 4.550 0.007 0.000 0.342 91 Y C 0.133 176.156 175.900 0.205 0.000 1.021 91 Y CA -1.175 57.122 58.100 0.329 0.000 1.079 91 Y CB 1.461 40.189 38.460 0.446 0.000 1.226 91 Y HN 0.703 nan 8.280 nan 0.000 0.460 92 c N 0.698 119.342 118.600 0.073 0.000 2.562 92 c HA 1.050 5.624 4.570 0.007 0.000 0.332 92 c C -0.238 173.693 174.090 -0.266 0.000 1.201 92 c CA -0.793 55.242 56.329 -0.490 0.000 1.803 92 c CB 0.618 42.413 42.510 -1.192 0.000 2.328 92 c HN 1.099 nan 8.230 nan 0.000 0.500 93 A N 0.427 123.065 122.820 -0.304 0.000 2.597 93 A HA 0.849 5.173 4.320 0.007 0.000 0.292 93 A C -0.632 176.821 177.584 -0.219 0.000 1.057 93 A CA 0.083 51.886 52.037 -0.389 0.000 0.674 93 A CB 0.510 18.860 19.000 -1.084 0.000 1.278 93 A HN 2.515 nan 8.150 nan 0.000 0.416 94 C N 0.118 119.269 119.300 -0.249 0.000 2.779 94 C HA 1.035 5.499 4.460 0.007 0.000 0.314 94 C C -0.967 173.896 174.990 -0.212 0.000 1.231 94 C CA -0.064 58.834 59.018 -0.201 0.000 1.652 94 C CB 0.985 28.495 27.740 -0.384 0.000 2.198 94 C HN 1.565 nan 8.230 nan 0.000 0.483 95 D N 0.024 120.422 120.400 -0.004 0.000 2.706 95 D HA 0.586 5.230 4.640 0.007 0.000 0.227 95 D C -1.107 175.395 176.300 0.336 0.000 1.233 95 D CA -0.226 53.830 54.000 0.094 0.000 0.768 95 D CB 1.388 42.160 40.800 -0.046 0.000 1.490 95 D HN 0.766 nan 8.370 nan 0.000 0.458 96 D N 0.210 120.804 120.400 0.324 0.000 2.720 96 D HA 0.322 4.966 4.640 0.007 0.000 0.232 96 D C -0.664 175.745 176.300 0.182 0.000 1.173 96 D CA -0.880 53.225 54.000 0.175 0.000 1.082 96 D CB -0.337 40.436 40.800 -0.046 0.000 1.235 96 D HN 0.413 nan 8.370 nan 0.000 0.636 97 F N 1.282 121.280 119.950 0.079 0.000 2.471 97 F HA 0.274 4.806 4.527 0.008 0.000 0.365 97 F C 0.024 176.023 175.800 0.332 0.000 1.095 97 F CA -0.736 57.357 58.000 0.156 0.000 1.174 97 F CB -0.182 38.898 39.000 0.134 0.000 1.105 97 F HN 0.442 nan 8.300 nan 0.000 0.535 98 Y N 3.314 123.333 120.300 -0.469 0.000 3.168 98 Y HA -0.204 4.350 4.550 0.006 0.000 0.207 98 Y C -1.321 174.394 175.900 -0.309 0.000 1.280 98 Y CA 0.206 58.015 58.100 -0.485 0.000 1.235 98 Y CB -2.442 35.546 38.460 -0.786 0.000 1.370 98 Y HN 0.632 nan 8.280 nan 0.000 0.537 102 Y N -0.246 119.960 120.300 -0.157 0.000 2.457 102 Y HA 0.607 5.161 4.550 0.006 0.000 0.343 102 Y C -0.801 175.048 175.900 -0.085 0.000 0.994 102 Y CA -0.605 57.456 58.100 -0.066 0.000 1.031 102 Y CB 1.840 40.178 38.460 -0.203 0.000 1.246 102 Y HN 0.376 nan 8.280 nan 0.000 0.449 103 W N 0.491 121.813 121.300 0.036 0.000 2.850 103 W HA 0.763 5.427 4.660 0.007 0.000 0.349 103 W C 0.278 176.829 176.519 0.054 0.000 1.133 103 W CA -1.158 56.193 57.345 0.009 0.000 1.117 103 W CB 1.252 30.668 29.460 -0.074 0.000 1.442 103 W HN 0.677 nan 8.180 nan 0.000 0.575 104 G N -0.120 108.901 108.800 0.369 0.000 2.531 104 G HA2 0.236 4.200 3.960 0.007 0.000 0.313 104 G HA3 0.236 4.200 3.960 0.007 0.000 0.313 104 G C 0.180 175.288 174.900 0.347 0.000 1.238 104 G CA -0.421 44.836 45.100 0.261 0.000 0.994 104 G HN 0.463 nan 8.290 nan 0.000 0.493 105 Q N -0.493 119.441 119.800 0.224 0.000 2.297 105 Q HA 0.138 4.482 4.340 0.007 0.000 0.204 105 Q C 1.222 177.343 176.000 0.201 0.000 0.962 105 Q CA 1.022 56.946 55.803 0.200 0.000 0.879 105 Q CB 0.099 28.895 28.738 0.096 0.000 0.947 105 Q HN 1.092 nan 8.270 nan 0.000 0.462 106 G N 0.889 109.750 108.800 0.102 0.000 2.785 106 G HA2 -0.176 3.788 3.960 0.007 0.000 0.686 106 G HA3 -0.176 3.788 3.960 0.007 0.000 0.686 106 G C -0.760 174.029 174.900 -0.186 0.000 1.155 106 G CA -0.050 44.849 45.100 -0.336 0.000 0.760 106 G HN 0.101 nan 8.290 nan 0.000 0.624 107 T N 1.754 116.222 114.554 -0.142 0.000 2.881 107 T HA 0.629 4.983 4.350 0.007 0.000 0.290 107 T C 0.591 175.272 174.700 -0.031 0.000 1.000 107 T CA -0.628 61.436 62.100 -0.060 0.000 0.978 107 T CB 0.583 69.446 68.868 -0.008 0.000 0.997 107 T HN 0.753 nan 8.240 nan 0.000 0.443 108 I N 4.462 125.003 120.570 -0.049 0.000 2.529 108 I HA 0.401 4.575 4.170 0.007 0.000 0.284 108 I C -0.329 175.780 176.117 -0.013 0.000 1.082 108 I CA -0.526 60.761 61.300 -0.022 0.000 1.406 108 I CB 1.302 39.265 38.000 -0.062 0.000 1.405 108 I HN 0.287 nan 8.210 nan 0.000 0.548 109 V N 4.995 124.939 119.914 0.049 0.000 2.577 109 V HA 0.321 4.445 4.120 0.007 0.000 0.303 109 V C -0.189 175.925 176.094 0.034 0.000 1.042 109 V CA -0.524 61.770 62.300 -0.009 0.000 0.872 109 V CB 2.070 33.827 31.823 -0.110 0.000 0.998 109 V HN 0.742 nan 8.190 nan 0.000 0.423 110 T N 4.120 118.666 114.554 -0.014 0.000 2.794 110 T HA 0.544 4.898 4.350 0.007 0.000 0.280 110 T C -0.329 174.408 174.700 0.061 0.000 0.987 110 T CA -0.400 61.717 62.100 0.028 0.000 0.993 110 T CB 1.670 70.499 68.868 -0.065 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 3.410 123.388 119.914 0.107 0.000 2.328 111 V HA 0.709 4.833 4.120 0.007 0.000 0.278 111 V C 0.060 176.237 176.094 0.139 0.000 1.021 111 V CA -0.265 62.093 62.300 0.096 0.000 0.838 111 V CB 1.003 32.875 31.823 0.082 0.000 0.999 111 V HN 0.946 nan 8.190 nan 0.000 0.447 112 S N 2.912 118.704 115.700 0.154 0.000 2.537 112 S HA 0.363 4.837 4.470 0.007 0.000 0.271 112 S C 0.681 175.355 174.600 0.124 0.000 1.148 112 S CA -0.232 58.074 58.200 0.177 0.000 0.868 112 S CB 2.289 65.713 63.200 0.374 0.000 1.115 112 S HN 0.536 nan 8.310 nan 0.000 0.461 113 S N 1.766 117.501 115.700 0.058 0.000 2.496 113 S HA 0.277 4.751 4.470 0.007 0.000 0.224 113 S C 1.078 175.684 174.600 0.010 0.000 0.996 113 S CA 0.512 58.727 58.200 0.026 0.000 0.927 113 S CB -0.320 62.879 63.200 -0.003 0.000 0.774 113 S HN 0.989 nan 8.310 nan 0.000 0.524 114 A N 2.663 125.462 122.820 -0.035 0.000 2.492 114 A HA 0.274 4.598 4.320 0.007 0.000 0.236 114 A C 0.456 178.069 177.584 0.048 0.000 1.078 114 A CA -0.078 51.869 52.037 -0.150 0.000 0.773 114 A CB 0.087 18.692 19.000 -0.659 0.000 1.023 114 A HN 0.515 nan 8.150 nan 0.000 0.504 115 K N 0.525 120.949 120.400 0.039 0.000 2.156 115 K HA 0.542 4.866 4.320 0.007 0.000 0.254 115 K C -0.667 176.095 176.600 0.270 0.000 0.950 115 K CA -0.511 55.864 56.287 0.145 0.000 0.849 115 K CB 0.962 33.506 32.500 0.074 0.000 1.100 115 K HN 0.438 nan 8.250 nan 0.000 0.434 116 T N 2.181 116.894 114.554 0.265 0.000 2.905 116 T HA 0.049 4.403 4.350 0.007 0.000 0.299 116 T C -0.450 174.395 174.700 0.241 0.000 1.024 116 T CA 0.297 62.568 62.100 0.284 0.000 1.151 116 T CB 0.188 69.164 68.868 0.179 0.000 0.987 116 T HN 0.593 nan 8.240 nan 0.000 0.535 117 T N 5.956 120.682 114.554 0.285 0.000 2.991 117 T HA 0.436 4.790 4.350 0.007 0.000 0.303 117 T C -2.633 172.155 174.700 0.146 0.000 1.015 117 T CA -1.188 61.023 62.100 0.186 0.000 1.007 117 T CB 1.917 70.878 68.868 0.156 0.000 1.034 117 T HN 0.232 nan 8.240 nan 0.000 0.446 118 P HA 0.306 nan 4.420 nan 0.000 0.272 118 P C -2.520 174.746 177.300 -0.056 0.000 1.230 118 P CA -1.318 61.796 63.100 0.023 0.000 0.788 118 P CB -0.021 31.706 31.700 0.045 0.000 0.949 119 P HA 0.228 nan 4.420 nan 0.000 0.283 119 P C -1.044 176.157 177.300 -0.165 0.000 1.271 119 P CA -0.491 62.525 63.100 -0.140 0.000 0.841 119 P CB 1.108 32.595 31.700 -0.354 0.000 1.122 120 S N 0.135 115.704 115.700 -0.219 0.000 2.456 120 S HA 0.355 4.829 4.470 0.007 0.000 0.316 120 S C -0.098 174.132 174.600 -0.617 0.000 1.089 120 S CA -0.589 57.367 58.200 -0.407 0.000 1.101 120 S CB 0.645 63.560 63.200 -0.474 0.000 0.995 120 S HN 0.171 nan 8.310 nan 0.000 0.468 121 V N 4.958 124.576 119.914 -0.493 0.000 2.364 121 V HA 0.390 4.514 4.120 0.007 0.000 0.272 121 V C -1.135 174.758 176.094 -0.334 0.000 1.036 121 V CA -0.526 61.552 62.300 -0.370 0.000 0.880 121 V CB -0.146 31.548 31.823 -0.214 0.000 0.991 121 V HN 0.728 nan 8.190 nan 0.000 0.460 122 Y N 6.208 126.516 120.300 0.012 0.000 2.393 122 Y HA 0.561 5.115 4.550 0.007 0.000 0.341 122 Y C -2.137 173.794 175.900 0.052 0.000 0.988 122 Y CA -3.333 54.787 58.100 0.033 0.000 1.078 122 Y CB 1.879 40.363 38.460 0.040 0.000 1.203 122 Y HN 0.419 nan 8.280 nan 0.000 0.453 123 P HA 0.287 nan 4.420 nan 0.000 0.279 123 P C -1.005 176.404 177.300 0.181 0.000 1.239 123 P CA -0.203 63.013 63.100 0.194 0.000 0.789 123 P CB 1.588 33.398 31.700 0.183 0.000 0.933 124 L N 2.404 123.728 121.223 0.169 0.000 2.324 124 L HA 0.586 4.930 4.340 0.007 0.000 0.274 124 L C 0.352 177.260 176.870 0.063 0.000 1.012 124 L CA -0.694 54.216 54.840 0.116 0.000 0.859 124 L CB 1.400 43.527 42.059 0.113 0.000 1.224 124 L HN 0.386 nan 8.230 nan 0.000 0.429 125 A N 4.331 127.204 122.820 0.089 0.000 2.325 125 A HA 0.871 5.195 4.320 0.007 0.000 0.333 125 A C -2.331 175.295 177.584 0.071 0.000 1.155 125 A CA -1.437 50.656 52.037 0.093 0.000 0.814 125 A CB 0.476 19.675 19.000 0.331 0.000 1.206 125 A HN 0.470 nan 8.150 nan 0.000 0.482 126 P HA 0.215 nan 4.420 nan 0.000 0.266 126 P C 0.668 178.030 177.300 0.105 0.000 1.186 126 P CA 0.560 63.688 63.100 0.048 0.000 0.767 126 P CB 0.467 32.205 31.700 0.064 0.000 0.820 136 V N 1.672 121.562 119.914 -0.041 0.000 2.509 136 V HA 0.603 4.727 4.120 0.007 0.000 0.284 136 V C 0.697 176.671 176.094 -0.200 0.000 1.047 136 V CA -0.204 62.038 62.300 -0.097 0.000 0.952 136 V CB 1.795 33.576 31.823 -0.069 0.000 0.988 136 V HN 0.721 nan 8.190 nan 0.000 0.469 137 T N 6.004 120.424 114.554 -0.224 0.000 2.779 137 T HA 0.663 5.017 4.350 0.007 0.000 0.280 137 T C -0.353 174.136 174.700 -0.352 0.000 0.987 137 T CA -0.173 61.780 62.100 -0.245 0.000 0.966 137 T CB 1.167 69.956 68.868 -0.131 0.000 0.933 137 T HN 0.265 nan 8.240 nan 0.000 0.442 138 L N 1.926 122.895 121.223 -0.424 0.000 2.422 138 L HA 1.022 5.366 4.340 0.007 0.000 0.263 138 L C 0.848 177.588 176.870 -0.217 0.000 1.110 138 L CA -0.288 54.297 54.840 -0.424 0.000 1.065 138 L CB 0.958 42.680 42.059 -0.562 0.000 1.701 138 L HN 0.883 nan 8.230 nan 0.000 0.548 139 G N -1.549 107.246 108.800 -0.009 0.000 2.325 139 G HA2 0.491 4.455 3.960 0.007 0.000 0.297 139 G HA3 0.491 4.455 3.960 0.007 0.000 0.297 139 G C -1.918 173.247 174.900 0.441 0.000 1.448 139 G CA -0.202 45.066 45.100 0.281 0.000 0.838 139 G HN 1.065 nan 8.290 nan 0.000 0.579 140 c N -0.421 118.429 118.600 0.418 0.000 2.782 140 c HA 0.826 5.400 4.570 0.007 0.000 0.328 140 c C -0.898 173.286 174.090 0.157 0.000 1.145 140 c CA -1.069 55.394 56.329 0.222 0.000 1.358 140 c CB 0.655 43.200 42.510 0.058 0.000 1.841 140 c HN 1.257 nan 8.230 nan 0.000 0.477 141 L N 4.145 125.454 121.223 0.143 0.000 2.275 141 L HA 0.772 5.116 4.340 0.007 0.000 0.288 141 L C -0.418 176.469 176.870 0.028 0.000 1.046 141 L CA -0.081 54.840 54.840 0.135 0.000 0.805 141 L CB 1.554 43.745 42.059 0.220 0.000 1.193 141 L HN 0.739 nan 8.230 nan 0.000 0.426 142 V N 5.998 125.920 119.914 0.014 0.000 2.326 142 V HA 0.496 4.620 4.120 0.007 0.000 0.281 142 V C -0.225 175.900 176.094 0.051 0.000 1.015 142 V CA -0.651 61.598 62.300 -0.085 0.000 0.823 142 V CB 0.809 32.523 31.823 -0.182 0.000 1.009 142 V HN 0.853 nan 8.190 nan 0.000 0.436 143 K N 2.386 122.809 120.400 0.039 0.000 2.443 143 K HA 0.842 5.166 4.320 0.007 0.000 0.251 143 K C 0.494 177.193 176.600 0.165 0.000 0.972 143 K CA -0.281 56.111 56.287 0.174 0.000 0.833 143 K CB 2.202 34.799 32.500 0.162 0.000 1.317 143 K HN 0.876 nan 8.250 nan 0.000 0.441 144 G N 0.751 109.659 108.800 0.180 0.000 2.160 144 G HA2 -0.270 3.694 3.960 0.007 0.000 0.244 144 G HA3 -0.270 3.694 3.960 0.007 0.000 0.244 144 G C -0.597 174.391 174.900 0.147 0.000 1.022 144 G CA 0.903 46.072 45.100 0.115 0.000 0.741 144 G HN 0.791 nan 8.290 nan 0.000 0.508 145 Y N -1.711 118.600 120.300 0.018 0.000 2.534 145 Y HA 0.887 5.441 4.550 0.007 0.000 0.329 145 Y C -0.518 175.521 175.900 0.232 0.000 1.154 145 Y CA -3.495 54.583 58.100 -0.036 0.000 1.192 145 Y CB 1.384 39.630 38.460 -0.356 0.000 1.275 145 Y HN 0.527 nan 8.280 nan 0.000 0.491 146 F N 3.198 123.182 119.950 0.057 0.000 2.669 146 F HA 0.589 5.120 4.527 0.006 0.000 0.315 146 F C -3.065 172.926 175.800 0.317 0.000 1.109 146 F CA -1.910 56.181 58.000 0.151 0.000 1.028 146 F CB 2.111 41.166 39.000 0.092 0.000 1.287 146 F HN 0.490 nan 8.300 nan 0.000 0.452 147 P HA 0.305 nan 4.420 nan 0.000 0.332 147 P C -1.044 176.102 177.300 -0.256 0.000 1.298 147 P CA -0.188 62.304 63.100 -1.012 0.000 0.755 147 P CB 1.469 32.479 31.700 -1.149 0.000 1.465 148 E N -0.148 119.801 120.200 -0.419 0.000 2.280 148 E HA 0.349 4.703 4.350 0.007 0.000 0.261 148 E C -1.867 174.647 176.600 -0.144 0.000 1.088 148 E CA -1.479 54.785 56.400 -0.228 0.000 0.915 148 E CB 0.396 29.829 29.700 -0.445 0.000 1.141 148 E HN 0.417 nan 8.360 nan 0.000 0.433 149 P HA 0.366 nan 4.420 nan 0.000 0.304 149 P C -0.868 176.471 177.300 0.064 0.000 1.310 149 P CA -0.519 62.572 63.100 -0.016 0.000 0.796 149 P CB 1.428 33.097 31.700 -0.051 0.000 1.297 150 V N -0.623 119.308 119.914 0.028 0.000 2.971 150 V HA 0.517 4.641 4.120 0.007 0.000 0.309 150 V C -0.386 175.660 176.094 -0.081 0.000 1.130 150 V CA -0.380 61.885 62.300 -0.058 0.000 0.964 150 V CB 2.375 34.004 31.823 -0.323 0.000 1.029 150 V HN 0.913 nan 8.190 nan 0.000 0.427 151 T N 1.827 116.322 114.554 -0.099 0.000 2.841 151 T HA 0.835 5.189 4.350 0.007 0.000 0.283 151 T C -1.196 173.426 174.700 -0.129 0.000 1.000 151 T CA -0.637 61.408 62.100 -0.091 0.000 0.977 151 T CB 1.648 70.471 68.868 -0.075 0.000 0.979 151 T HN 0.450 nan 8.240 nan 0.000 0.446 152 V N 3.717 123.554 119.914 -0.129 0.000 2.531 152 V HA 0.752 4.876 4.120 0.007 0.000 0.301 152 V C 0.300 176.273 176.094 -0.202 0.000 1.034 152 V CA -0.611 61.565 62.300 -0.207 0.000 0.865 152 V CB 1.757 33.451 31.823 -0.214 0.000 0.995 152 V HN 1.310 nan 8.190 nan 0.000 0.424 153 T N 0.272 114.661 114.554 -0.274 0.000 2.916 153 T HA 0.742 5.096 4.350 0.007 0.000 0.292 153 T C -1.402 173.109 174.700 -0.316 0.000 1.064 153 T CA -0.720 61.277 62.100 -0.172 0.000 1.011 153 T CB 1.906 70.728 68.868 -0.077 0.000 1.152 153 T HN 0.422 nan 8.240 nan 0.000 0.510 154 W N 0.957 122.238 121.300 -0.032 0.000 2.587 154 W HA 0.556 5.220 4.660 0.007 0.000 0.324 154 W C 0.211 176.720 176.519 -0.016 0.000 1.040 154 W CA -0.426 56.904 57.345 -0.024 0.000 1.222 154 W CB 0.898 30.338 29.460 -0.033 0.000 1.381 154 W HN 0.794 nan 8.180 nan 0.000 0.483 155 N N 1.903 120.723 118.700 0.199 0.000 2.727 155 N HA -0.254 4.490 4.740 0.007 0.000 0.249 155 N C 0.340 175.891 175.510 0.067 0.000 1.048 155 N CA 1.733 54.856 53.050 0.123 0.000 0.714 155 N CB -1.530 37.037 38.487 0.133 0.000 0.959 155 N HN 0.573 nan 8.380 nan 0.000 0.544 156 S N -3.758 111.960 115.700 0.031 0.000 3.261 156 S HA -0.195 4.279 4.470 0.007 0.000 0.287 156 S C 1.343 175.953 174.600 0.017 0.000 1.281 156 S CA 1.918 60.123 58.200 0.008 0.000 1.053 156 S CB -1.476 61.729 63.200 0.008 0.000 1.251 156 S HN 1.594 nan 8.310 nan 0.000 0.659 157 G N -0.350 108.475 108.800 0.043 0.000 2.253 157 G HA2 -0.278 3.686 3.960 0.007 0.000 0.209 157 G HA3 -0.278 3.686 3.960 0.007 0.000 0.209 157 G C 0.917 175.844 174.900 0.046 0.000 0.997 157 G CA 0.759 45.884 45.100 0.042 0.000 0.640 157 G HN 1.531 nan 8.290 nan 0.000 0.496 158 S N -0.462 115.267 115.700 0.048 0.000 2.419 158 S HA 0.165 4.639 4.470 0.007 0.000 0.235 158 S C 1.257 175.881 174.600 0.039 0.000 1.019 158 S CA 1.224 59.447 58.200 0.038 0.000 0.982 158 S CB 0.091 63.314 63.200 0.039 0.000 0.789 158 S HN 0.652 nan 8.310 nan 0.000 0.490 159 L N 3.177 124.440 121.223 0.067 0.000 2.701 159 L HA 0.445 4.789 4.340 0.007 0.000 0.237 159 L C 1.233 178.134 176.870 0.052 0.000 1.204 159 L CA 0.032 54.901 54.840 0.048 0.000 1.109 159 L CB -0.330 41.773 42.059 0.072 0.000 1.409 159 L HN 0.523 nan 8.230 nan 0.000 0.428 160 S N -0.571 115.143 115.700 0.023 0.000 2.404 160 S HA 0.014 4.488 4.470 0.007 0.000 0.223 160 S C 1.026 175.604 174.600 -0.038 0.000 1.040 160 S CA 0.363 58.572 58.200 0.015 0.000 0.957 160 S CB -0.085 63.120 63.200 0.009 0.000 0.826 160 S HN 0.596 nan 8.310 nan 0.000 0.491 161 S N 0.601 116.268 115.700 -0.056 0.000 2.585 161 S HA 0.543 5.017 4.470 0.007 0.000 0.273 161 S C 1.207 175.717 174.600 -0.149 0.000 1.339 161 S CA 0.001 58.146 58.200 -0.091 0.000 1.028 161 S CB 0.329 63.489 63.200 -0.067 0.000 0.906 161 S HN 1.695 nan 8.310 nan 0.000 0.528 162 G N 0.104 108.779 108.800 -0.209 0.000 2.143 162 G HA2 -0.193 3.772 3.960 0.007 0.000 0.248 162 G HA3 -0.193 3.772 3.960 0.007 0.000 0.248 162 G C -0.110 174.544 174.900 -0.409 0.000 0.991 162 G CA 0.063 44.992 45.100 -0.284 0.000 0.689 162 G HN 1.175 nan 8.290 nan 0.000 0.522 163 V N 1.707 121.377 119.914 -0.408 0.000 2.459 163 V HA 0.597 4.721 4.120 0.007 0.000 0.295 163 V C -0.243 175.581 176.094 -0.449 0.000 1.029 163 V CA -1.001 61.088 62.300 -0.351 0.000 0.874 163 V CB 1.730 33.499 31.823 -0.091 0.000 0.985 163 V HN 0.336 nan 8.190 nan 0.000 0.438 164 H N 2.272 121.243 119.070 -0.165 0.000 2.792 164 H HA 0.394 4.954 4.556 0.007 0.000 0.298 164 H C -0.374 174.655 175.328 -0.497 0.000 1.042 164 H CA -0.389 55.447 56.048 -0.353 0.000 1.300 164 H CB 1.674 31.181 29.762 -0.425 0.000 1.431 164 H HN 0.529 nan 8.280 nan 0.000 0.496 165 T N 5.063 119.469 114.554 -0.247 0.000 2.743 165 T HA 0.283 4.637 4.350 0.007 0.000 0.292 165 T C 0.342 174.892 174.700 -0.251 0.000 0.972 165 T CA -0.476 61.524 62.100 -0.166 0.000 0.967 165 T CB 0.010 68.873 68.868 -0.009 0.000 0.926 165 T HN 0.149 nan 8.240 nan 0.000 0.459 166 F N 3.666 123.686 119.950 0.118 0.000 2.389 166 F HA 0.389 4.920 4.527 0.007 0.000 0.337 166 F C -1.694 174.161 175.800 0.092 0.000 1.112 166 F CA -2.545 55.512 58.000 0.094 0.000 1.192 166 F CB -0.171 38.880 39.000 0.086 0.000 1.185 166 F HN 0.329 nan 8.300 nan 0.000 0.552 167 P HA 0.143 nan 4.420 nan 0.000 0.266 167 P C -0.867 176.564 177.300 0.218 0.000 1.195 167 P CA -0.164 63.051 63.100 0.192 0.000 0.768 167 P CB 0.493 32.289 31.700 0.161 0.000 0.838 168 A N 2.878 125.826 122.820 0.213 0.000 2.407 168 A HA 0.394 4.718 4.320 0.007 0.000 0.248 168 A C -0.241 177.512 177.584 0.282 0.000 1.082 168 A CA -0.151 52.052 52.037 0.277 0.000 0.785 168 A CB 0.229 19.423 19.000 0.324 0.000 1.020 168 A HN 0.390 nan 8.150 nan 0.000 0.489 169 V N 2.747 122.811 119.914 0.250 0.000 2.555 169 V HA 0.362 4.486 4.120 0.007 0.000 0.302 169 V C -0.376 175.755 176.094 0.061 0.000 1.038 169 V CA -0.550 61.843 62.300 0.155 0.000 0.887 169 V CB 1.478 33.354 31.823 0.087 0.000 0.991 169 V HN 0.839 nan 8.190 nan 0.000 0.434 170 L N 5.155 126.336 121.223 -0.069 0.000 2.334 170 L HA 0.697 5.041 4.340 0.007 0.000 0.277 170 L C -0.275 176.473 176.870 -0.204 0.000 1.075 170 L CA 0.492 55.114 54.840 -0.363 0.000 0.804 170 L CB 1.395 43.162 42.059 -0.487 0.000 1.174 170 L HN 0.904 nan 8.230 nan 0.000 0.438 171 Q N 2.232 121.898 119.800 -0.224 0.000 2.429 171 Q HA 0.434 4.778 4.340 0.007 0.000 0.247 171 Q C -0.606 175.309 176.000 -0.141 0.000 0.915 171 Q CA -0.258 55.463 55.803 -0.136 0.000 0.971 171 Q CB 0.941 29.632 28.738 -0.077 0.000 1.468 171 Q HN 0.547 nan 8.270 nan 0.000 0.439 172 S N 2.375 117.999 115.700 -0.126 0.000 3.749 172 S HA -0.167 4.307 4.470 0.007 0.000 0.348 172 S C 0.050 174.548 174.600 -0.169 0.000 1.045 172 S CA 1.145 59.273 58.200 -0.120 0.000 1.051 172 S CB -1.372 61.778 63.200 -0.083 0.000 0.898 172 S HN 1.028 nan 8.310 nan 0.000 0.472 173 D N -0.510 119.754 120.400 -0.227 0.000 2.811 173 D HA -0.199 4.445 4.640 0.007 0.000 0.231 173 D C -0.309 175.774 176.300 -0.361 0.000 1.157 173 D CA 1.537 55.335 54.000 -0.336 0.000 0.716 173 D CB -0.811 39.781 40.800 -0.348 0.000 1.077 173 D HN 0.700 nan 8.370 nan 0.000 0.428 174 L N 0.129 121.172 121.223 -0.300 0.000 2.482 174 L HA 0.341 4.685 4.340 0.007 0.000 0.263 174 L C -0.334 176.346 176.870 -0.318 0.000 0.957 174 L CA -0.941 53.775 54.840 -0.206 0.000 0.836 174 L CB 1.693 43.696 42.059 -0.094 0.000 1.324 174 L HN -0.189 nan 8.230 nan 0.000 0.406 175 Y N 0.683 120.809 120.300 -0.291 0.000 2.301 175 Y HA 0.502 5.056 4.550 0.006 0.000 0.325 175 Y C 0.501 176.296 175.900 -0.175 0.000 1.203 175 Y CA -0.047 57.825 58.100 -0.381 0.000 1.255 175 Y CB 1.809 39.780 38.460 -0.815 0.000 1.232 175 Y HN 0.362 nan 8.280 nan 0.000 0.501 176 T N 4.468 119.153 114.554 0.218 0.000 2.921 176 T HA 0.589 4.943 4.350 0.007 0.000 0.297 176 T C -1.444 173.447 174.700 0.318 0.000 1.013 176 T CA -0.692 61.579 62.100 0.285 0.000 0.990 176 T CB 1.109 70.071 68.868 0.157 0.000 1.023 176 T HN 0.575 nan 8.240 nan 0.000 0.447 177 L N 2.311 123.723 121.223 0.316 0.000 2.359 177 L HA 0.938 5.282 4.340 0.007 0.000 0.256 177 L C -1.029 175.964 176.870 0.204 0.000 1.026 177 L CA -0.494 54.501 54.840 0.259 0.000 0.828 177 L CB 2.170 44.382 42.059 0.256 0.000 1.406 177 L HN 0.787 nan 8.230 nan 0.000 0.413 178 S N 1.068 116.922 115.700 0.258 0.000 2.588 178 S HA 0.794 5.268 4.470 0.007 0.000 0.275 178 S C -1.091 173.743 174.600 0.389 0.000 1.130 178 S CA -0.575 57.795 58.200 0.284 0.000 0.855 178 S CB 1.778 65.135 63.200 0.262 0.000 1.116 178 S HN 0.808 nan 8.310 nan 0.000 0.472 179 S N 0.789 116.704 115.700 0.358 0.000 2.541 179 S HA 0.821 5.295 4.470 0.007 0.000 0.280 179 S C -0.818 174.069 174.600 0.478 0.000 1.112 179 S CA -0.315 58.108 58.200 0.373 0.000 0.925 179 S CB 1.361 64.755 63.200 0.324 0.000 1.067 179 S HN 1.515 nan 8.310 nan 0.000 0.479 180 S N 2.153 118.039 115.700 0.311 0.000 2.638 180 S HA 0.898 5.372 4.470 0.007 0.000 0.302 180 S C -1.014 173.430 174.600 -0.259 0.000 1.096 180 S CA -0.789 57.475 58.200 0.106 0.000 0.953 180 S CB 1.609 64.914 63.200 0.175 0.000 1.107 180 S HN 1.116 nan 8.310 nan 0.000 0.503 181 V N 1.056 120.627 119.914 -0.572 0.000 2.851 181 V HA 0.650 4.774 4.120 0.007 0.000 0.307 181 V C -1.205 174.586 176.094 -0.505 0.000 1.129 181 V CA -0.151 61.690 62.300 -0.764 0.000 0.932 181 V CB 2.270 33.176 31.823 -1.527 0.000 1.024 181 V HN 1.155 nan 8.190 nan 0.000 0.426 182 T N 5.919 120.260 114.554 -0.354 0.000 2.794 182 T HA 0.770 5.124 4.350 0.007 0.000 0.280 182 T C -0.598 173.977 174.700 -0.208 0.000 0.987 182 T CA -0.293 61.661 62.100 -0.243 0.000 0.993 182 T CB 1.352 70.129 68.868 -0.152 0.000 0.939 182 T HN 1.281 nan 8.240 nan 0.000 0.449 183 V N 1.509 121.320 119.914 -0.171 0.000 3.120 183 V HA 0.738 4.862 4.120 0.007 0.000 0.303 183 V C -3.176 172.893 176.094 -0.042 0.000 1.238 183 V CA -2.902 59.338 62.300 -0.101 0.000 1.008 183 V CB 1.735 33.501 31.823 -0.095 0.000 1.064 183 V HN 0.504 nan 8.190 nan 0.000 0.434 189 P HA -0.353 nan 4.420 nan 0.000 0.163 189 P C 1.221 178.447 177.300 -0.124 0.000 0.851 189 P CA 3.471 66.375 63.100 -0.327 0.000 0.641 189 P CB -1.171 30.335 31.700 -0.324 0.000 0.425 190 S N -2.814 112.865 115.700 -0.034 0.000 2.331 190 S HA -0.035 4.439 4.470 0.007 0.000 0.208 190 S C 1.082 175.683 174.600 0.001 0.000 1.032 190 S CA 0.862 59.060 58.200 -0.003 0.000 0.991 190 S CB -0.083 63.135 63.200 0.030 0.000 0.980 190 S HN 0.092 nan 8.310 nan 0.000 0.433 191 E N 0.494 120.714 120.200 0.034 0.000 2.493 191 E HA 0.528 4.882 4.350 0.007 0.000 0.243 191 E C -0.987 175.656 176.600 0.073 0.000 0.875 191 E CA -0.669 55.756 56.400 0.041 0.000 0.872 191 E CB 1.463 31.191 29.700 0.047 0.000 1.476 191 E HN 0.348 nan 8.360 nan 0.000 0.394 192 T N 0.746 115.348 114.554 0.081 0.000 2.889 192 T HA 0.468 4.822 4.350 0.007 0.000 0.291 192 T C -0.451 174.342 174.700 0.155 0.000 0.995 192 T CA -0.499 61.670 62.100 0.115 0.000 1.092 192 T CB 0.584 69.504 68.868 0.086 0.000 0.954 192 T HN 0.285 nan 8.240 nan 0.000 0.506 193 V N 0.885 120.929 119.914 0.217 0.000 2.445 193 V HA 0.727 4.851 4.120 0.007 0.000 0.283 193 V C -0.133 176.145 176.094 0.308 0.000 1.014 193 V CA -0.952 61.498 62.300 0.249 0.000 0.852 193 V CB 0.801 32.762 31.823 0.230 0.000 1.021 193 V HN 0.970 nan 8.190 nan 0.000 0.435 194 T N 1.256 115.966 114.554 0.260 0.000 2.918 194 T HA 0.696 5.050 4.350 0.007 0.000 0.286 194 T C 0.137 174.893 174.700 0.093 0.000 1.026 194 T CA -0.299 61.911 62.100 0.183 0.000 1.031 194 T CB 1.527 70.444 68.868 0.081 0.000 1.046 194 T HN 1.665 nan 8.240 nan 0.000 0.479 195 c N 2.631 121.100 118.600 -0.220 0.000 2.329 195 c HA 0.663 5.237 4.570 0.007 0.000 0.329 195 c C -0.193 173.621 174.090 -0.459 0.000 1.275 195 c CA -0.891 54.948 56.329 -0.817 0.000 1.726 195 c CB -1.035 40.597 42.510 -1.463 0.000 2.291 195 c HN 0.948 nan 8.230 nan 0.000 0.514 196 N N 2.690 121.133 118.700 -0.428 0.000 2.419 196 N HA 0.611 5.355 4.740 0.007 0.000 0.277 196 N C -1.130 174.218 175.510 -0.269 0.000 1.006 196 N CA -0.615 52.280 53.050 -0.258 0.000 0.923 196 N CB 1.849 40.232 38.487 -0.173 0.000 1.140 196 N HN 0.630 nan 8.380 nan 0.000 0.488 197 V N 1.103 120.890 119.914 -0.212 0.000 2.540 197 V HA 0.771 4.895 4.120 0.007 0.000 0.302 197 V C -0.374 175.635 176.094 -0.141 0.000 1.035 197 V CA -0.798 61.382 62.300 -0.199 0.000 0.873 197 V CB 1.384 33.073 31.823 -0.223 0.000 0.992 197 V HN 0.786 nan 8.190 nan 0.000 0.428 198 A N 2.695 125.442 122.820 -0.122 0.000 2.365 198 A HA 0.822 5.146 4.320 0.007 0.000 0.318 198 A C -1.037 176.522 177.584 -0.041 0.000 1.091 198 A CA -0.507 51.484 52.037 -0.077 0.000 0.763 198 A CB 1.171 20.125 19.000 -0.075 0.000 1.248 198 A HN 1.094 nan 8.150 nan 0.000 0.442 199 H N 3.692 122.687 119.070 -0.126 0.000 2.607 199 H HA 0.381 4.941 4.556 0.007 0.000 0.248 199 H C -2.212 173.076 175.328 -0.066 0.000 1.355 199 H CA -1.616 54.363 56.048 -0.115 0.000 1.524 199 H CB 1.292 30.977 29.762 -0.128 0.000 1.563 199 H HN 0.341 nan 8.280 nan 0.000 0.509 200 P HA -0.266 nan 4.420 nan 0.000 0.217 200 P C 1.433 178.552 177.300 -0.302 0.000 1.151 200 P CA 1.925 64.882 63.100 -0.239 0.000 0.849 200 P CB 0.138 31.734 31.700 -0.174 0.000 0.787 201 A N 0.581 123.091 122.820 -0.517 0.000 1.958 201 A HA -0.190 4.134 4.320 0.007 0.000 0.221 201 A C 2.120 179.598 177.584 -0.177 0.000 1.178 201 A CA 2.594 54.420 52.037 -0.352 0.000 0.642 201 A CB -1.290 17.478 19.000 -0.387 0.000 0.816 201 A HN 0.446 nan 8.150 nan 0.000 0.453 202 S N -1.315 114.296 115.700 -0.149 0.000 2.663 202 S HA 0.293 4.767 4.470 0.007 0.000 0.243 202 S C 0.465 175.079 174.600 0.023 0.000 1.009 202 S CA 0.744 58.974 58.200 0.050 0.000 0.988 202 S CB -0.761 62.581 63.200 0.235 0.000 0.896 202 S HN 1.621 nan 8.310 nan 0.000 0.502 203 S N 0.013 115.686 115.700 -0.045 0.000 3.447 203 S HA -0.168 4.306 4.470 0.007 0.000 0.371 203 S C 0.075 174.673 174.600 -0.004 0.000 0.951 203 S CA 0.818 58.997 58.200 -0.035 0.000 1.269 203 S CB -2.893 60.290 63.200 -0.028 0.000 0.919 203 S HN 0.647 nan 8.310 nan 0.000 0.516 204 T N 1.633 116.198 114.554 0.018 0.000 2.859 204 T HA 0.656 5.010 4.350 0.007 0.000 0.281 204 T C -0.065 174.629 174.700 -0.010 0.000 1.005 204 T CA -0.782 61.331 62.100 0.021 0.000 1.025 204 T CB 1.732 70.635 68.868 0.058 0.000 0.977 204 T HN 0.511 nan 8.240 nan 0.000 0.458 205 K N 2.998 123.382 120.400 -0.027 0.000 2.740 205 K HA 0.500 4.824 4.320 0.007 0.000 0.246 205 K C -1.631 174.937 176.600 -0.053 0.000 1.021 205 K CA -0.366 55.894 56.287 -0.046 0.000 1.021 205 K CB 0.937 33.412 32.500 -0.041 0.000 1.233 205 K HN 0.398 nan 8.250 nan 0.000 0.497 206 V N 2.280 122.150 119.914 -0.074 0.000 2.732 206 V HA 0.483 4.607 4.120 0.007 0.000 0.310 206 V C -0.558 175.481 176.094 -0.091 0.000 1.053 206 V CA -0.697 61.557 62.300 -0.076 0.000 0.957 206 V CB 1.959 33.728 31.823 -0.090 0.000 1.018 206 V HN 0.681 nan 8.190 nan 0.000 0.452 207 D N 2.570 122.929 120.400 -0.069 0.000 2.757 207 D HA 0.447 5.091 4.640 0.007 0.000 0.249 207 D C -0.879 175.395 176.300 -0.042 0.000 1.168 207 D CA -0.568 53.391 54.000 -0.068 0.000 0.870 207 D CB 2.187 42.961 40.800 -0.043 0.000 1.411 207 D HN 0.263 nan 8.370 nan 0.000 0.525 208 K N 1.644 122.016 120.400 -0.048 0.000 2.426 208 K HA 0.309 4.633 4.320 0.007 0.000 0.254 208 K C -0.197 176.437 176.600 0.057 0.000 0.936 208 K CA -0.673 55.618 56.287 0.006 0.000 0.801 208 K CB 3.050 35.554 32.500 0.006 0.000 1.139 208 K HN 0.285 nan 8.250 nan 0.000 0.424 209 K N 3.196 123.650 120.400 0.091 0.000 2.144 209 K HA 0.290 4.614 4.320 0.007 0.000 0.270 209 K C -0.186 176.532 176.600 0.196 0.000 1.005 209 K CA -0.529 55.843 56.287 0.141 0.000 0.932 209 K CB 0.633 33.201 32.500 0.112 0.000 1.021 209 K HN 0.387 nan 8.250 nan 0.000 0.462 210 I N 6.265 127.006 120.570 0.284 0.000 2.313 210 I HA 0.114 4.288 4.170 0.007 0.000 0.286 210 I C -0.215 176.192 176.117 0.483 0.000 1.091 210 I CA -0.665 60.858 61.300 0.372 0.000 1.216 210 I CB 0.223 38.450 38.000 0.377 0.000 1.434 210 I HN 0.300 nan 8.210 nan 0.000 0.487 211 V N 5.174 125.269 119.914 0.302 0.000 2.439 211 V HA 0.566 4.690 4.120 0.007 0.000 0.282 211 V C -1.818 174.371 176.094 0.159 0.000 1.039 211 V CA -1.760 60.634 62.300 0.157 0.000 0.913 211 V CB 0.563 32.424 31.823 0.064 0.000 0.983 211 V HN 0.448 nan 8.190 nan 0.000 0.460 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 212 P CB 0.000 31.476 31.700 -0.373 0.000 0.726