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 1urz_1_F DATA FIRST_RESID 2 DATA SEQUENCE RcTHLENRDF VTGTQGTTRV TLVLELGGcV TITAEGKPSM DVWLDAIYQE DATA SEQUENCE NPAKTREYcL HAKLSDTKVA ARcPTMGPAT LAEEHQGGTV cKRDQSDRGW DATA SEQUENCE GNHcGLFGKG SIVAcVKAAc EAKKKATGHV YDANKIVYTV KVEPHTXXXX DATA SEQUENCE XXXXXXXXRK TASFTISSEK TILTMGEYGD VSLLcRVASG VDLAQTVILE DATA SEQUENCE LDKTVEHLPT AWQVHRDWFN DLALPWKHEG AQNWNNAERL VEFGAPHAVK DATA SEQUENCE MDVYNLGDQT GVLLKALAGV PVAHIEGTKY HLKSGHVTcE VGLEKLKMKG DATA SEQUENCE LTYTMcDKTK FTWKRAPTDS GHDTVVMEVT FSGTKPcRIP VRAVAHGSPD DATA SEQUENCE VNVAMLITPN PTIENNGGGF IEMQLPPGDN IIYVGELSHQ WFQKGSSIGR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.293 176.300 -0.012 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 2 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 3 c N 0.764 119.360 118.600 -0.008 0.000 2.382 3 c HA 0.873 5.469 4.570 0.044 0.000 0.363 3 c C 0.799 174.919 174.090 0.051 0.000 1.213 3 c CA -0.170 56.154 56.329 -0.008 0.000 2.363 3 c CB 1.798 44.273 42.510 -0.058 0.000 2.397 3 c HN 0.581 nan 8.230 nan 0.000 0.573 4 T N 0.023 114.611 114.554 0.055 0.000 2.918 4 T HA 0.390 4.767 4.350 0.044 0.000 0.286 4 T C -0.833 173.952 174.700 0.142 0.000 1.026 4 T CA -0.165 62.034 62.100 0.165 0.000 1.031 4 T CB 0.603 69.531 68.868 0.101 0.000 1.046 4 T HN 0.646 nan 8.240 nan 0.000 0.479 5 H N 0.993 120.241 119.070 0.297 0.000 2.467 5 H HA 0.481 5.064 4.556 0.044 0.000 0.331 5 H C -0.136 175.325 175.328 0.221 0.000 1.120 5 H CA -0.805 55.361 56.048 0.196 0.000 1.270 5 H CB 0.655 30.467 29.762 0.084 0.000 1.466 5 H HN 0.268 nan 8.280 nan 0.000 0.504 6 L N 2.337 123.699 121.223 0.232 0.000 2.499 6 L HA 0.074 4.440 4.340 0.044 0.000 0.273 6 L C 0.041 177.083 176.870 0.288 0.000 1.195 6 L CA 0.413 55.394 54.840 0.235 0.000 0.882 6 L CB 0.024 42.193 42.059 0.184 0.000 1.133 6 L HN 0.648 nan 8.230 nan 0.000 0.483 7 E N 3.645 124.007 120.200 0.271 0.000 2.248 7 E HA 0.190 4.566 4.350 0.044 0.000 0.272 7 E C 0.473 177.141 176.600 0.113 0.000 1.008 7 E CA -0.668 55.852 56.400 0.200 0.000 0.856 7 E CB 0.847 30.654 29.700 0.177 0.000 1.120 7 E HN 0.627 nan 8.360 nan 0.000 0.397 8 N N 1.556 120.235 118.700 -0.035 0.000 2.149 8 N HA -0.173 4.593 4.740 0.044 0.000 0.188 8 N C 1.273 176.451 175.510 -0.554 0.000 1.019 8 N CA 1.190 53.995 53.050 -0.408 0.000 0.857 8 N CB -0.033 38.318 38.487 -0.228 0.000 0.997 8 N HN 0.346 nan 8.380 nan 0.000 0.426 9 R N 0.618 120.975 120.500 -0.238 0.000 2.280 9 R HA -0.004 4.363 4.340 0.044 0.000 0.207 9 R C 0.311 176.530 176.300 -0.134 0.000 1.043 9 R CA 0.611 56.606 56.100 -0.175 0.000 1.006 9 R CB 0.079 30.333 30.300 -0.076 0.000 0.885 9 R HN 0.205 nan 8.270 nan 0.000 0.467 10 D N 0.113 120.461 120.400 -0.088 0.000 2.339 10 D HA 0.030 4.696 4.640 0.044 0.000 0.217 10 D C -0.078 176.308 176.300 0.144 0.000 1.050 10 D CA 0.482 54.511 54.000 0.047 0.000 0.856 10 D CB 0.216 41.095 40.800 0.131 0.000 0.922 10 D HN 0.133 nan 8.370 nan 0.000 0.518 11 F N -1.543 118.421 119.950 0.024 0.000 2.654 11 F HA 0.592 5.145 4.527 0.044 0.000 0.308 11 F C -1.474 174.337 175.800 0.019 0.000 1.108 11 F CA -1.421 56.593 58.000 0.022 0.000 0.957 11 F CB 0.940 39.957 39.000 0.028 0.000 1.309 11 F HN -0.367 nan 8.300 nan 0.000 0.446 12 V N 1.359 121.427 119.914 0.257 0.000 2.604 12 V HA 0.644 4.791 4.120 0.044 0.000 0.305 12 V C -0.571 175.658 176.094 0.225 0.000 1.043 12 V CA -0.626 61.766 62.300 0.152 0.000 0.888 12 V CB 2.087 33.953 31.823 0.070 0.000 0.995 12 V HN 0.944 nan 8.190 nan 0.000 0.429 13 T N 3.444 118.109 114.554 0.185 0.000 2.772 13 T HA 0.551 4.928 4.350 0.044 0.000 0.288 13 T C 0.541 175.291 174.700 0.084 0.000 0.994 13 T CA -0.178 62.011 62.100 0.148 0.000 0.951 13 T CB 1.345 70.309 68.868 0.161 0.000 0.933 13 T HN 0.962 nan 8.240 nan 0.000 0.447 14 G N 1.644 110.482 108.800 0.065 0.000 2.621 14 G HA2 0.267 4.253 3.960 0.044 0.000 0.271 14 G HA3 0.267 4.253 3.960 0.044 0.000 0.271 14 G C 1.070 175.990 174.900 0.035 0.000 1.236 14 G CA -0.373 44.753 45.100 0.043 0.000 0.958 14 G HN 0.610 nan 8.290 nan 0.000 0.512 15 T N -0.115 114.455 114.554 0.026 0.000 2.942 15 T HA -0.026 4.351 4.350 0.044 0.000 0.265 15 T C 1.972 176.683 174.700 0.018 0.000 1.062 15 T CA 0.961 63.073 62.100 0.020 0.000 1.139 15 T CB -0.031 68.846 68.868 0.016 0.000 0.883 15 T HN 0.328 nan 8.240 nan 0.000 0.468 16 Q N 0.106 119.917 119.800 0.018 0.000 2.280 16 Q HA 0.302 4.669 4.340 0.044 0.000 0.202 16 Q C 1.401 177.410 176.000 0.015 0.000 0.903 16 Q CA 0.300 56.111 55.803 0.014 0.000 0.948 16 Q CB 0.531 29.277 28.738 0.013 0.000 1.058 16 Q HN 0.603 nan 8.270 nan 0.000 0.493 17 G N 0.796 109.608 108.800 0.020 0.000 2.141 17 G HA2 -0.213 3.774 3.960 0.044 0.000 0.231 17 G HA3 -0.213 3.774 3.960 0.044 0.000 0.231 17 G C 0.203 175.117 174.900 0.023 0.000 0.984 17 G CA 0.311 45.422 45.100 0.020 0.000 0.660 17 G HN 0.292 nan 8.290 nan 0.000 0.525 18 T N 1.235 115.806 114.554 0.028 0.000 2.909 18 T HA 0.621 4.997 4.350 0.044 0.000 0.286 18 T C 0.066 174.793 174.700 0.044 0.000 1.002 18 T CA 0.426 62.544 62.100 0.030 0.000 1.074 18 T CB 1.695 70.580 68.868 0.028 0.000 0.984 18 T HN 0.182 nan 8.240 nan 0.000 0.495 19 T N 3.105 117.684 114.554 0.043 0.000 2.840 19 T HA 0.466 4.843 4.350 0.044 0.000 0.287 19 T C -0.286 174.450 174.700 0.061 0.000 0.991 19 T CA -0.709 61.428 62.100 0.061 0.000 0.964 19 T CB 1.197 70.078 68.868 0.021 0.000 0.954 19 T HN 0.242 nan 8.240 nan 0.000 0.438 20 R N 2.555 123.113 120.500 0.095 0.000 2.215 20 R HA 0.609 4.976 4.340 0.044 0.000 0.336 20 R C -1.059 175.317 176.300 0.126 0.000 0.996 20 R CA -0.334 55.815 56.100 0.083 0.000 0.847 20 R CB 0.539 30.881 30.300 0.070 0.000 1.127 20 R HN 0.434 nan 8.270 nan 0.000 0.465 21 V N 3.516 123.483 119.914 0.088 0.000 2.435 21 V HA 0.442 4.589 4.120 0.044 0.000 0.290 21 V C -0.105 176.034 176.094 0.076 0.000 1.030 21 V CA -0.643 61.727 62.300 0.117 0.000 0.881 21 V CB 2.044 33.896 31.823 0.048 0.000 0.983 21 V HN 0.734 nan 8.190 nan 0.000 0.445 22 T N 6.843 121.453 114.554 0.093 0.000 2.771 22 T HA 0.695 5.071 4.350 0.044 0.000 0.281 22 T C -0.435 174.295 174.700 0.050 0.000 0.982 22 T CA -0.233 61.897 62.100 0.050 0.000 0.978 22 T CB 0.600 69.493 68.868 0.042 0.000 0.930 22 T HN 0.366 nan 8.240 nan 0.000 0.447 23 L N 2.848 124.085 121.223 0.022 0.000 2.362 23 L HA 0.738 5.104 4.340 0.044 0.000 0.271 23 L C -0.735 176.149 176.870 0.023 0.000 1.002 23 L CA -1.307 53.549 54.840 0.027 0.000 0.818 23 L CB 2.188 44.257 42.059 0.016 0.000 1.298 23 L HN 0.298 nan 8.230 nan 0.000 0.420 24 V N 4.275 124.212 119.914 0.038 0.000 2.326 24 V HA 0.382 4.528 4.120 0.044 0.000 0.281 24 V C -0.182 175.952 176.094 0.067 0.000 1.015 24 V CA -0.279 62.053 62.300 0.054 0.000 0.823 24 V CB 1.617 33.453 31.823 0.023 0.000 1.009 24 V HN 0.490 nan 8.190 nan 0.000 0.436 25 L N 5.992 127.273 121.223 0.097 0.000 2.301 25 L HA 0.516 4.883 4.340 0.044 0.000 0.278 25 L C 0.548 177.519 176.870 0.169 0.000 1.022 25 L CA -0.461 54.449 54.840 0.116 0.000 0.854 25 L CB 1.108 43.225 42.059 0.097 0.000 1.226 25 L HN 0.669 nan 8.230 nan 0.000 0.429 26 E N 3.759 124.045 120.200 0.144 0.000 2.349 26 E HA 0.131 4.508 4.350 0.044 0.000 0.265 26 E C -0.356 176.337 176.600 0.154 0.000 1.064 26 E CA -0.937 55.561 56.400 0.162 0.000 0.886 26 E CB 2.148 31.900 29.700 0.087 0.000 1.036 26 E HN 0.314 nan 8.360 nan 0.000 0.413 27 L N 2.447 123.757 121.223 0.145 0.000 2.601 27 L HA 0.138 4.504 4.340 0.044 0.000 0.277 27 L C 1.291 178.220 176.870 0.098 0.000 1.219 27 L CA 2.206 57.116 54.840 0.117 0.000 0.915 27 L CB -0.401 41.695 42.059 0.062 0.000 1.160 27 L HN 0.917 nan 8.230 nan 0.000 0.494 28 G N 2.547 111.421 108.800 0.124 0.000 2.159 28 G HA2 -0.200 3.787 3.960 0.044 0.000 0.256 28 G HA3 -0.200 3.787 3.960 0.044 0.000 0.256 28 G C 0.466 175.383 174.900 0.027 0.000 0.977 28 G CA 0.065 45.196 45.100 0.052 0.000 0.652 28 G HN 1.255 nan 8.290 nan 0.000 0.531 29 G N -1.161 107.700 108.800 0.101 0.000 2.371 29 G HA2 0.595 4.582 3.960 0.044 0.000 0.326 29 G HA3 0.595 4.582 3.960 0.044 0.000 0.326 29 G C -0.083 174.899 174.900 0.135 0.000 1.127 29 G CA 0.252 45.404 45.100 0.086 0.000 0.885 29 G HN 1.287 nan 8.290 nan 0.000 0.477 30 c N 1.684 120.332 118.600 0.080 0.000 2.634 30 c HA 0.837 5.434 4.570 0.044 0.000 0.313 30 c C -0.629 173.509 174.090 0.081 0.000 1.198 30 c CA -0.342 56.056 56.329 0.115 0.000 1.605 30 c CB 0.980 43.487 42.510 -0.004 0.000 2.196 30 c HN 0.613 nan 8.230 nan 0.000 0.486 31 V N 4.371 124.343 119.914 0.098 0.000 2.577 31 V HA 0.470 4.616 4.120 0.044 0.000 0.303 31 V C 0.025 176.127 176.094 0.014 0.000 1.042 31 V CA -0.203 62.129 62.300 0.052 0.000 0.872 31 V CB 2.035 33.897 31.823 0.065 0.000 0.998 31 V HN 0.950 nan 8.190 nan 0.000 0.423 32 T N 6.503 121.010 114.554 -0.078 0.000 2.733 32 T HA 0.627 5.003 4.350 0.044 0.000 0.294 32 T C -0.089 174.552 174.700 -0.098 0.000 0.956 32 T CA -0.050 61.969 62.100 -0.135 0.000 0.987 32 T CB 0.353 69.016 68.868 -0.342 0.000 0.920 32 T HN 0.637 nan 8.240 nan 0.000 0.470 33 I N 0.751 121.284 120.570 -0.062 0.000 2.525 33 I HA 0.902 5.098 4.170 0.044 0.000 0.301 33 I C -0.131 175.977 176.117 -0.015 0.000 0.992 33 I CA -0.675 60.597 61.300 -0.046 0.000 1.162 33 I CB 2.307 40.255 38.000 -0.088 0.000 1.332 33 I HN 0.504 nan 8.210 nan 0.000 0.458 34 T N 3.303 117.881 114.554 0.040 0.000 3.041 34 T HA 0.732 5.109 4.350 0.044 0.000 0.321 34 T C -1.240 173.529 174.700 0.115 0.000 1.184 34 T CA -0.331 61.846 62.100 0.129 0.000 1.050 34 T CB 1.367 70.291 68.868 0.094 0.000 1.159 34 T HN 1.097 nan 8.240 nan 0.000 0.469 35 A N 3.500 126.419 122.820 0.166 0.000 2.340 35 A HA 0.749 5.096 4.320 0.044 0.000 0.331 35 A C 0.112 177.674 177.584 -0.037 0.000 1.140 35 A CA -0.727 51.323 52.037 0.021 0.000 0.801 35 A CB 0.735 19.711 19.000 -0.040 0.000 1.234 35 A HN 0.855 nan 8.150 nan 0.000 0.469 36 E N 0.772 120.948 120.200 -0.039 0.000 2.820 36 E HA 0.145 4.521 4.350 0.044 0.000 0.251 36 E C 1.106 177.668 176.600 -0.063 0.000 0.944 36 E CA 1.661 58.040 56.400 -0.035 0.000 0.955 36 E CB 0.090 29.774 29.700 -0.026 0.000 0.904 36 E HN 1.524 nan 8.360 nan 0.000 0.513 37 G N 3.430 112.201 108.800 -0.048 0.000 2.198 37 G HA2 -0.316 3.671 3.960 0.044 0.000 0.260 37 G HA3 -0.316 3.671 3.960 0.044 0.000 0.260 37 G C -0.043 174.802 174.900 -0.092 0.000 1.025 37 G CA 0.668 45.733 45.100 -0.058 0.000 0.769 37 G HN 0.432 nan 8.290 nan 0.000 0.507 38 K N 0.152 120.496 120.400 -0.093 0.000 2.523 38 K HA 0.456 4.803 4.320 0.044 0.000 0.257 38 K C -2.633 173.980 176.600 0.021 0.000 0.932 38 K CA -1.953 54.256 56.287 -0.130 0.000 0.812 38 K CB 3.009 35.238 32.500 -0.452 0.000 1.326 38 K HN 0.011 nan 8.250 nan 0.000 0.433 39 P HA -0.000 nan 4.420 nan 0.000 0.266 39 P C -0.609 176.812 177.300 0.202 0.000 1.195 39 P CA -0.061 63.115 63.100 0.127 0.000 0.768 39 P CB 0.714 32.489 31.700 0.125 0.000 0.838 40 S N 3.027 118.797 115.700 0.116 0.000 2.549 40 S HA 0.267 4.764 4.470 0.044 0.000 0.283 40 S C 0.543 175.177 174.600 0.057 0.000 1.320 40 S CA -0.172 58.078 58.200 0.083 0.000 1.058 40 S CB -0.058 63.151 63.200 0.014 0.000 0.882 40 S HN 0.376 nan 8.310 nan 0.000 0.498 41 M N 2.922 122.517 119.600 -0.009 0.000 2.364 41 M HA 0.404 4.910 4.480 0.044 0.000 0.334 41 M C -0.785 175.516 176.300 0.001 0.000 1.107 41 M CA -0.815 54.462 55.300 -0.038 0.000 0.988 41 M CB 1.513 33.981 32.600 -0.220 0.000 1.673 41 M HN 0.414 nan 8.290 nan 0.000 0.441 42 D N 2.177 122.636 120.400 0.099 0.000 2.233 42 D HA 0.571 5.238 4.640 0.044 0.000 0.240 42 D C -0.801 175.680 176.300 0.301 0.000 1.074 42 D CA -0.095 54.017 54.000 0.187 0.000 0.838 42 D CB 1.838 42.778 40.800 0.232 0.000 1.124 42 D HN 0.201 nan 8.370 nan 0.000 0.475 43 V N 3.317 123.391 119.914 0.267 0.000 2.588 43 V HA 0.736 4.882 4.120 0.044 0.000 0.304 43 V C -0.763 175.544 176.094 0.355 0.000 1.042 43 V CA -0.891 61.527 62.300 0.197 0.000 0.877 43 V CB 1.487 33.337 31.823 0.044 0.000 0.996 43 V HN 0.694 nan 8.190 nan 0.000 0.425 44 W N 4.492 125.800 121.300 0.013 0.000 3.146 44 W HA 0.733 5.419 4.660 0.043 0.000 0.319 44 W C -2.300 174.245 176.519 0.044 0.000 1.258 44 W CA -1.248 56.111 57.345 0.023 0.000 1.189 44 W CB 1.306 30.775 29.460 0.015 0.000 1.412 44 W HN 0.487 nan 8.180 nan 0.000 0.567 45 L N 3.294 124.647 121.223 0.217 0.000 2.278 45 L HA 0.284 4.651 4.340 0.044 0.000 0.287 45 L C 0.558 177.582 176.870 0.257 0.000 1.072 45 L CA 0.737 55.653 54.840 0.126 0.000 0.819 45 L CB 0.565 42.721 42.059 0.162 0.000 1.176 45 L HN 0.762 nan 8.230 nan 0.000 0.435 46 D N 3.447 123.907 120.400 0.101 0.000 2.216 46 D HA 0.329 4.996 4.640 0.044 0.000 0.208 46 D C -0.017 176.398 176.300 0.193 0.000 0.960 46 D CA 1.066 55.221 54.000 0.258 0.000 0.861 46 D CB 0.535 41.421 40.800 0.144 0.000 0.985 46 D HN 0.666 nan 8.370 nan 0.000 0.493 47 A N -0.578 122.318 122.820 0.127 0.000 2.612 47 A HA 0.640 4.986 4.320 0.044 0.000 0.293 47 A C -1.652 175.929 177.584 -0.006 0.000 1.075 47 A CA -0.661 51.444 52.037 0.113 0.000 0.680 47 A CB 1.104 20.209 19.000 0.175 0.000 1.279 47 A HN 0.105 nan 8.150 nan 0.000 0.411 48 I N 1.822 122.325 120.570 -0.112 0.000 2.500 48 I HA 0.595 4.792 4.170 0.044 0.000 0.286 48 I C -0.998 174.915 176.117 -0.340 0.000 1.063 48 I CA -0.453 60.582 61.300 -0.442 0.000 1.062 48 I CB 1.746 39.419 38.000 -0.544 0.000 1.223 48 I HN 0.866 nan 8.210 nan 0.000 0.435 49 Y N 3.644 123.680 120.300 -0.440 0.000 2.818 49 Y HA 0.574 5.150 4.550 0.044 0.000 0.341 49 Y C -1.688 174.130 175.900 -0.136 0.000 1.283 49 Y CA -1.055 56.866 58.100 -0.298 0.000 1.075 49 Y CB 1.263 39.427 38.460 -0.493 0.000 1.370 49 Y HN 0.504 nan 8.280 nan 0.000 0.448 50 Q N 1.199 121.123 119.800 0.206 0.000 2.347 50 Q HA 0.390 4.757 4.340 0.044 0.000 0.271 50 Q C -1.717 174.479 176.000 0.326 0.000 1.064 50 Q CA -0.920 54.990 55.803 0.178 0.000 0.800 50 Q CB 2.587 31.456 28.738 0.219 0.000 1.304 50 Q HN 0.773 nan 8.270 nan 0.000 0.438 51 E N 2.006 122.352 120.200 0.242 0.000 2.259 51 E HA 0.085 4.462 4.350 0.044 0.000 0.281 51 E C -0.939 175.711 176.600 0.083 0.000 1.037 51 E CA -0.100 56.423 56.400 0.204 0.000 0.854 51 E CB 0.345 30.143 29.700 0.163 0.000 1.051 51 E HN 0.618 nan 8.360 nan 0.000 0.409 52 N N 3.870 122.611 118.700 0.069 0.000 2.767 52 N HA -0.182 4.585 4.740 0.044 0.000 0.304 52 N C -2.483 172.922 175.510 -0.174 0.000 1.141 52 N CA 0.292 53.296 53.050 -0.078 0.000 0.772 52 N CB -0.932 37.572 38.487 0.029 0.000 0.993 52 N HN 0.235 nan 8.380 nan 0.000 0.579 53 P HA 0.213 nan 4.420 nan 0.000 0.272 53 P C -0.070 177.138 177.300 -0.154 0.000 1.240 53 P CA -0.373 62.557 63.100 -0.282 0.000 0.791 53 P CB 0.667 32.062 31.700 -0.510 0.000 0.978 54 A N 2.352 125.100 122.820 -0.121 0.000 2.483 54 A HA 0.114 4.461 4.320 0.044 0.000 0.238 54 A C 0.427 177.898 177.584 -0.189 0.000 1.070 54 A CA 0.008 51.975 52.037 -0.118 0.000 0.770 54 A CB -0.351 18.585 19.000 -0.107 0.000 1.008 54 A HN 0.443 nan 8.150 nan 0.000 0.497 55 K N 0.980 121.231 120.400 -0.248 0.000 2.205 55 K HA 0.350 4.697 4.320 0.044 0.000 0.279 55 K C 0.871 177.299 176.600 -0.286 0.000 1.027 55 K CA 0.246 56.286 56.287 -0.411 0.000 0.932 55 K CB 1.183 33.468 32.500 -0.357 0.000 1.032 55 K HN 0.925 nan 8.250 nan 0.000 0.466 56 T N 0.603 115.007 114.554 -0.251 0.000 3.074 56 T HA 0.194 4.571 4.350 0.044 0.000 0.182 56 T C 0.644 175.296 174.700 -0.080 0.000 0.747 56 T CA -0.387 61.607 62.100 -0.178 0.000 1.884 56 T CB -0.026 68.801 68.868 -0.069 0.000 2.388 56 T HN 0.383 nan 8.240 nan 0.000 0.421 57 R N 1.532 122.107 120.500 0.125 0.000 2.500 57 R HA 0.561 4.927 4.340 0.044 0.000 0.277 57 R C -0.548 175.827 176.300 0.126 0.000 1.026 57 R CA -0.399 55.785 56.100 0.139 0.000 1.058 57 R CB 0.852 31.078 30.300 -0.125 0.000 1.078 57 R HN 0.601 nan 8.270 nan 0.000 0.509 58 E N 1.702 121.949 120.200 0.079 0.000 2.176 58 E HA 0.227 4.604 4.350 0.044 0.000 0.267 58 E C -1.328 175.442 176.600 0.283 0.000 0.893 58 E CA -0.529 55.989 56.400 0.197 0.000 0.761 58 E CB 1.626 31.427 29.700 0.168 0.000 1.133 58 E HN 0.350 nan 8.360 nan 0.000 0.409 59 Y N 0.679 121.248 120.300 0.448 0.000 2.387 59 Y HA 0.240 4.818 4.550 0.047 0.000 0.336 59 Y C 0.079 176.118 175.900 0.232 0.000 1.067 59 Y CA -0.956 57.365 58.100 0.367 0.000 1.114 59 Y CB 1.381 39.922 38.460 0.136 0.000 1.208 59 Y HN 0.508 nan 8.280 nan 0.000 0.458 60 c N 5.599 124.258 118.600 0.098 0.000 2.325 60 c HA 0.394 4.991 4.570 0.044 0.000 0.347 60 c C 1.234 175.265 174.090 -0.099 0.000 1.263 60 c CA -0.458 55.677 56.329 -0.323 0.000 1.806 60 c CB -1.383 40.505 42.510 -1.036 0.000 2.405 60 c HN 1.027 nan 8.230 nan 0.000 0.537 61 L N 3.462 124.674 121.223 -0.019 0.000 2.307 61 L HA 0.219 4.586 4.340 0.044 0.000 0.211 61 L C 0.971 177.865 176.870 0.039 0.000 1.099 61 L CA 0.646 55.497 54.840 0.017 0.000 0.816 61 L CB -0.293 41.803 42.059 0.062 0.000 0.952 61 L HN 0.773 nan 8.230 nan 0.000 0.455 62 H N -0.336 118.670 119.070 -0.105 0.000 3.096 62 H HA 0.496 5.080 4.556 0.048 0.000 0.335 62 H C -0.871 174.370 175.328 -0.145 0.000 0.990 62 H CA -0.678 55.310 56.048 -0.099 0.000 1.393 62 H CB 1.558 31.288 29.762 -0.054 0.000 1.742 62 H HN 0.066 nan 8.280 nan 0.000 0.501 63 A N 4.552 127.357 122.820 -0.024 0.000 2.340 63 A HA 0.269 4.616 4.320 0.044 0.000 0.268 63 A C -0.322 177.103 177.584 -0.265 0.000 1.100 63 A CA -0.515 51.407 52.037 -0.191 0.000 0.803 63 A CB 0.597 19.508 19.000 -0.147 0.000 1.043 63 A HN 0.726 nan 8.150 nan 0.000 0.488 64 K N 2.465 122.729 120.400 -0.228 0.000 2.449 64 K HA 0.483 4.829 4.320 0.044 0.000 0.257 64 K C -1.723 174.805 176.600 -0.119 0.000 0.989 64 K CA -0.535 55.639 56.287 -0.189 0.000 0.916 64 K CB 0.466 32.873 32.500 -0.155 0.000 1.136 64 K HN 0.484 nan 8.250 nan 0.000 0.439 65 L N 3.281 124.442 121.223 -0.103 0.000 2.307 65 L HA 0.318 4.684 4.340 0.044 0.000 0.282 65 L C 0.373 177.210 176.870 -0.055 0.000 1.051 65 L CA 0.123 54.917 54.840 -0.078 0.000 0.804 65 L CB 1.490 43.497 42.059 -0.088 0.000 1.197 65 L HN 0.776 nan 8.230 nan 0.000 0.431 66 S N 1.699 117.377 115.700 -0.037 0.000 2.634 66 S HA 0.369 4.865 4.470 0.044 0.000 0.261 66 S C 0.096 174.682 174.600 -0.022 0.000 1.271 66 S CA -0.788 57.399 58.200 -0.022 0.000 0.985 66 S CB 0.726 63.921 63.200 -0.007 0.000 0.968 66 S HN 0.549 nan 8.310 nan 0.000 0.568 67 D N 0.876 121.267 120.400 -0.015 0.000 2.372 67 D HA 0.280 4.947 4.640 0.044 0.000 0.243 67 D C -0.062 176.237 176.300 -0.001 0.000 1.297 67 D CA 0.326 54.317 54.000 -0.014 0.000 0.958 67 D CB 0.254 41.048 40.800 -0.010 0.000 1.114 67 D HN 0.625 nan 8.370 nan 0.000 0.496 68 T N 1.598 116.155 114.554 0.005 0.000 2.806 68 T HA 0.236 4.613 4.350 0.044 0.000 0.290 68 T C 0.293 175.009 174.700 0.028 0.000 0.966 68 T CA -0.611 61.508 62.100 0.032 0.000 1.060 68 T CB 0.904 69.797 68.868 0.042 0.000 0.927 68 T HN -0.021 nan 8.240 nan 0.000 0.485 69 K N 2.993 123.414 120.400 0.035 0.000 2.213 69 K HA 0.621 4.968 4.320 0.044 0.000 0.270 69 K C -0.733 175.871 176.600 0.006 0.000 1.002 69 K CA -0.473 55.824 56.287 0.016 0.000 0.868 69 K CB 1.885 34.393 32.500 0.013 0.000 1.093 69 K HN 0.339 nan 8.250 nan 0.000 0.454 70 V N 0.777 120.688 119.914 -0.005 0.000 3.001 70 V HA 0.787 4.934 4.120 0.044 0.000 0.314 70 V C -0.753 175.326 176.094 -0.026 0.000 1.099 70 V CA -1.130 61.156 62.300 -0.022 0.000 0.989 70 V CB 2.031 33.842 31.823 -0.019 0.000 1.040 70 V HN 0.822 nan 8.190 nan 0.000 0.434 71 A N 1.805 124.602 122.820 -0.039 0.000 2.442 71 A HA 0.929 5.276 4.320 0.044 0.000 0.284 71 A C -0.498 177.063 177.584 -0.039 0.000 1.058 71 A CA 0.060 52.078 52.037 -0.032 0.000 0.738 71 A CB 1.346 20.327 19.000 -0.031 0.000 1.242 71 A HN 1.496 nan 8.150 nan 0.000 0.421 72 A N 2.344 125.146 122.820 -0.031 0.000 2.346 72 A HA 1.038 5.385 4.320 0.044 0.000 0.313 72 A C -0.364 177.206 177.584 -0.023 0.000 1.140 72 A CA -0.784 51.233 52.037 -0.034 0.000 0.826 72 A CB 1.286 20.263 19.000 -0.038 0.000 1.332 72 A HN 0.725 nan 8.150 nan 0.000 0.457 73 R N -0.854 119.632 120.500 -0.025 0.000 2.643 73 R HA 0.397 4.764 4.340 0.044 0.000 0.269 73 R C -1.392 174.898 176.300 -0.017 0.000 1.037 73 R CA -0.421 55.671 56.100 -0.015 0.000 0.894 73 R CB 1.040 31.331 30.300 -0.014 0.000 1.238 73 R HN 0.808 nan 8.270 nan 0.000 0.459 74 c N 1.996 120.593 118.600 -0.005 0.000 2.595 74 c HA 0.202 4.799 4.570 0.044 0.000 0.384 74 c C -1.200 172.885 174.090 -0.009 0.000 1.289 74 c CA -1.045 55.280 56.329 -0.007 0.000 2.372 74 c CB 0.401 42.921 42.510 0.016 0.000 2.593 74 c HN 0.499 nan 8.230 nan 0.000 0.639 75 P HA -0.023 nan 4.420 nan 0.000 0.301 75 P C 0.744 178.046 177.300 0.005 0.000 1.445 75 P CA 1.406 64.500 63.100 -0.011 0.000 0.741 75 P CB -0.302 31.389 31.700 -0.016 0.000 1.426 76 T N -7.852 106.707 114.554 0.008 0.000 3.245 76 T HA 0.169 4.545 4.350 0.044 0.000 0.261 76 T C 0.511 175.217 174.700 0.011 0.000 0.842 76 T CA -0.215 61.894 62.100 0.014 0.000 0.858 76 T CB -0.525 68.357 68.868 0.025 0.000 1.262 76 T HN -0.134 nan 8.240 nan 0.000 0.587 77 M N 3.533 123.139 119.600 0.010 0.000 3.213 77 M HA 0.542 5.049 4.480 0.044 0.000 0.275 77 M C 1.384 177.685 176.300 0.002 0.000 1.424 77 M CA 0.369 55.674 55.300 0.008 0.000 1.561 77 M CB -0.442 32.165 32.600 0.011 0.000 1.109 77 M HN 0.575 nan 8.290 nan 0.000 0.552 78 G N 3.517 112.317 108.800 0.001 0.000 2.493 78 G HA2 -0.236 3.750 3.960 0.044 0.000 0.602 78 G HA3 -0.236 3.750 3.960 0.044 0.000 0.602 78 G C -2.462 172.434 174.900 -0.008 0.000 1.372 78 G CA -0.761 44.337 45.100 -0.002 0.000 0.906 78 G HN 0.438 nan 8.290 nan 0.000 0.517 79 P HA 0.568 nan 4.420 nan 0.000 0.290 79 P C -0.415 176.875 177.300 -0.016 0.000 1.275 79 P CA 0.279 63.370 63.100 -0.015 0.000 0.841 79 P CB 1.557 33.249 31.700 -0.013 0.000 1.042 80 A N 2.655 125.459 122.820 -0.025 0.000 2.340 80 A HA 0.650 4.997 4.320 0.044 0.000 0.268 80 A C 0.385 177.951 177.584 -0.029 0.000 1.100 80 A CA 0.057 52.077 52.037 -0.027 0.000 0.803 80 A CB -0.186 18.791 19.000 -0.039 0.000 1.043 80 A HN 0.684 nan 8.150 nan 0.000 0.488 81 T N -0.354 114.188 114.554 -0.021 0.000 2.923 81 T HA 0.679 5.055 4.350 0.044 0.000 0.311 81 T C -0.788 173.903 174.700 -0.014 0.000 1.183 81 T CA -0.589 61.501 62.100 -0.016 0.000 1.020 81 T CB 0.796 69.670 68.868 0.009 0.000 1.165 81 T HN 0.525 nan 8.240 nan 0.000 0.482 82 L N 1.394 122.605 121.223 -0.019 0.000 2.333 82 L HA 0.741 5.107 4.340 0.044 0.000 0.263 82 L C 1.539 178.413 176.870 0.007 0.000 1.014 82 L CA -1.279 53.553 54.840 -0.013 0.000 0.820 82 L CB 1.962 44.002 42.059 -0.031 0.000 1.352 82 L HN 0.955 nan 8.230 nan 0.000 0.421 83 A N 0.482 123.310 122.820 0.015 0.000 1.969 83 A HA -0.112 4.234 4.320 0.044 0.000 0.218 83 A C 1.698 179.300 177.584 0.030 0.000 1.169 83 A CA 1.298 53.354 52.037 0.032 0.000 0.635 83 A CB -0.288 18.726 19.000 0.023 0.000 0.810 83 A HN 0.855 nan 8.150 nan 0.000 0.445 84 E N 0.996 121.200 120.200 0.007 0.000 2.204 84 E HA -0.081 4.295 4.350 0.044 0.000 0.195 84 E C 0.444 177.026 176.600 -0.029 0.000 0.990 84 E CA 0.663 57.063 56.400 -0.000 0.000 0.821 84 E CB -0.151 29.549 29.700 0.001 0.000 0.750 84 E HN 0.742 nan 8.360 nan 0.000 0.477 85 E N 0.813 120.966 120.200 -0.079 0.000 2.398 85 E HA -0.005 4.371 4.350 0.044 0.000 0.263 85 E C -0.416 176.082 176.600 -0.170 0.000 1.046 85 E CA -0.033 56.229 56.400 -0.230 0.000 0.908 85 E CB 0.299 29.778 29.700 -0.367 0.000 0.963 85 E HN 0.238 nan 8.360 nan 0.000 0.431 86 H N 0.488 119.550 119.070 -0.013 0.000 2.882 86 H HA -0.151 4.431 4.556 0.045 0.000 0.314 86 H C -0.720 174.602 175.328 -0.010 0.000 1.270 86 H CA 0.698 56.738 56.048 -0.012 0.000 1.165 86 H CB -1.639 28.115 29.762 -0.013 0.000 1.436 86 H HN 0.547 nan 8.280 nan 0.000 0.431 87 Q N -0.747 119.089 119.800 0.060 0.000 2.435 87 Q HA 0.534 4.900 4.340 0.044 0.000 0.282 87 Q C 0.475 176.485 176.000 0.017 0.000 1.020 87 Q CA -0.317 55.508 55.803 0.038 0.000 0.820 87 Q CB 2.793 31.549 28.738 0.030 0.000 1.436 87 Q HN 0.369 nan 8.270 nan 0.000 0.395 88 G N -0.940 107.866 108.800 0.010 0.000 2.507 88 G HA2 0.462 4.448 3.960 0.044 0.000 0.271 88 G HA3 0.462 4.448 3.960 0.044 0.000 0.271 88 G C 0.698 175.605 174.900 0.011 0.000 1.189 88 G CA 0.328 45.427 45.100 -0.001 0.000 0.859 88 G HN 0.896 nan 8.290 nan 0.000 0.542 89 G N -0.479 108.332 108.800 0.018 0.000 2.160 89 G HA2 0.000 3.987 3.960 0.044 0.000 0.251 89 G HA3 0.000 3.987 3.960 0.044 0.000 0.251 89 G C 0.425 175.353 174.900 0.048 0.000 1.008 89 G CA 1.229 46.360 45.100 0.051 0.000 0.724 89 G HN 1.916 nan 8.290 nan 0.000 0.514 90 T N -3.212 111.364 114.554 0.036 0.000 2.900 90 T HA 0.728 5.104 4.350 0.044 0.000 0.295 90 T C -0.655 174.078 174.700 0.054 0.000 1.044 90 T CA -0.564 61.561 62.100 0.042 0.000 0.995 90 T CB 3.073 71.959 68.868 0.030 0.000 1.072 90 T HN 0.845 nan 8.240 nan 0.000 0.473 91 V N 1.802 121.776 119.914 0.100 0.000 2.487 91 V HA 0.616 4.762 4.120 0.044 0.000 0.298 91 V C -0.198 176.065 176.094 0.283 0.000 1.028 91 V CA -0.607 61.796 62.300 0.170 0.000 0.860 91 V CB 1.188 33.110 31.823 0.165 0.000 0.991 91 V HN 1.256 nan 8.190 nan 0.000 0.427 92 c N 4.233 122.914 118.600 0.135 0.000 2.848 92 c HA 0.826 5.423 4.570 0.044 0.000 0.317 92 c C -0.387 173.470 174.090 -0.388 0.000 1.260 92 c CA -1.046 55.203 56.329 -0.133 0.000 1.656 92 c CB 2.229 44.649 42.510 -0.150 0.000 2.174 92 c HN 0.774 nan 8.230 nan 0.000 0.479 93 K N 1.383 121.328 120.400 -0.758 0.000 2.553 93 K HA 0.458 4.804 4.320 0.044 0.000 0.250 93 K C -1.377 174.964 176.600 -0.432 0.000 0.953 93 K CA -0.265 55.636 56.287 -0.643 0.000 0.800 93 K CB 1.601 33.478 32.500 -1.039 0.000 1.243 93 K HN 0.821 nan 8.250 nan 0.000 0.435 94 R N 2.004 122.352 120.500 -0.254 0.000 2.514 94 R HA 0.471 4.838 4.340 0.044 0.000 0.301 94 R C -0.351 175.865 176.300 -0.141 0.000 0.962 94 R CA -0.763 55.228 56.100 -0.181 0.000 0.882 94 R CB 1.461 31.682 30.300 -0.132 0.000 1.143 94 R HN 0.611 nan 8.270 nan 0.000 0.452 95 D N 0.092 120.419 120.400 -0.122 0.000 2.921 95 D HA 0.207 4.874 4.640 0.044 0.000 0.329 95 D C -1.216 175.038 176.300 -0.076 0.000 1.293 95 D CA -0.396 53.549 54.000 -0.093 0.000 0.964 95 D CB 1.849 42.590 40.800 -0.099 0.000 1.435 95 D HN 0.218 nan 8.370 nan 0.000 0.548 96 Q N 0.357 120.119 119.800 -0.065 0.000 2.337 96 Q HA 0.496 4.863 4.340 0.044 0.000 0.270 96 Q C -0.870 175.096 176.000 -0.057 0.000 1.043 96 Q CA -0.678 55.092 55.803 -0.055 0.000 0.794 96 Q CB 2.092 30.805 28.738 -0.042 0.000 1.281 96 Q HN 0.486 nan 8.270 nan 0.000 0.446 97 S N 0.832 116.497 115.700 -0.058 0.000 2.600 97 S HA 0.519 5.015 4.470 0.044 0.000 0.300 97 S C -0.520 174.044 174.600 -0.060 0.000 1.087 97 S CA -0.869 57.296 58.200 -0.057 0.000 0.965 97 S CB 1.841 65.004 63.200 -0.062 0.000 1.089 97 S HN 0.334 nan 8.310 nan 0.000 0.496 98 D N 1.645 122.010 120.400 -0.059 0.000 2.312 98 D HA 0.410 5.077 4.640 0.044 0.000 0.252 98 D C -0.120 176.099 176.300 -0.136 0.000 1.150 98 D CA -0.060 53.889 54.000 -0.085 0.000 0.870 98 D CB 0.665 41.426 40.800 -0.065 0.000 1.153 98 D HN 0.323 nan 8.370 nan 0.000 0.457 99 R N 1.051 121.432 120.500 -0.197 0.000 2.795 99 R HA 0.820 5.187 4.340 0.044 0.000 0.275 99 R C 0.274 176.262 176.300 -0.519 0.000 0.981 99 R CA -1.002 54.943 56.100 -0.259 0.000 0.917 99 R CB 2.041 32.242 30.300 -0.164 0.000 1.202 99 R HN 0.580 nan 8.270 nan 0.000 0.469 100 G N -0.270 108.168 108.800 -0.603 0.000 2.664 100 G HA2 0.250 4.237 3.960 0.044 0.000 0.303 100 G HA3 0.250 4.237 3.960 0.044 0.000 0.303 100 G C -0.449 174.193 174.900 -0.429 0.000 1.243 100 G CA -0.504 43.904 45.100 -1.153 0.000 0.826 100 G HN 0.405 nan 8.290 nan 0.000 0.498 101 W N 0.638 121.810 121.300 -0.213 0.000 2.418 101 W HA 0.104 4.791 4.660 0.044 0.000 0.292 101 W C 2.434 178.980 176.519 0.044 0.000 1.213 101 W CA 1.158 58.534 57.345 0.053 0.000 1.283 101 W CB -1.245 28.336 29.460 0.202 0.000 1.119 101 W HN 0.661 nan 8.180 nan 0.000 0.542 102 G N 1.463 110.380 108.800 0.195 0.000 2.485 102 G HA2 -0.313 3.673 3.960 0.044 0.000 0.221 102 G HA3 -0.313 3.673 3.960 0.044 0.000 0.221 102 G C 0.812 175.747 174.900 0.058 0.000 1.115 102 G CA 1.397 46.571 45.100 0.124 0.000 0.751 102 G HN 0.425 nan 8.290 nan 0.000 0.567 103 N N -2.399 116.299 118.700 -0.004 0.000 2.416 103 N HA 0.167 4.934 4.740 0.044 0.000 0.267 103 N C 0.078 175.568 175.510 -0.034 0.000 1.294 103 N CA -0.655 52.328 53.050 -0.113 0.000 0.891 103 N CB -0.540 37.860 38.487 -0.144 0.000 1.238 103 N HN 0.537 nan 8.380 nan 0.000 0.508 104 H N -2.016 117.077 119.070 0.039 0.000 2.933 104 H HA -0.138 4.445 4.556 0.045 0.000 0.301 104 H C -1.021 174.340 175.328 0.055 0.000 1.280 104 H CA 0.026 56.106 56.048 0.054 0.000 1.155 104 H CB -1.874 27.905 29.762 0.029 0.000 1.379 104 H HN 0.418 nan 8.280 nan 0.000 0.419 105 c N -0.066 118.644 118.600 0.183 0.000 2.547 105 c HA 0.421 5.017 4.570 0.044 0.000 0.313 105 c C 2.114 176.337 174.090 0.223 0.000 1.191 105 c CA 0.024 56.426 56.329 0.121 0.000 1.474 105 c CB 1.267 43.774 42.510 -0.005 0.000 2.081 105 c HN 0.722 nan 8.230 nan 0.000 0.476 106 G N 2.347 111.271 108.800 0.206 0.000 2.639 106 G HA2 -0.074 3.913 3.960 0.044 0.000 0.216 106 G HA3 -0.074 3.913 3.960 0.044 0.000 0.216 106 G C 0.597 175.695 174.900 0.329 0.000 1.267 106 G CA 0.792 46.067 45.100 0.292 0.000 0.801 106 G HN 0.684 nan 8.290 nan 0.000 0.592 107 L N -0.851 120.473 121.223 0.168 0.000 2.479 107 L HA 0.434 4.800 4.340 0.044 0.000 0.248 107 L C -0.461 176.431 176.870 0.036 0.000 1.205 107 L CA -0.818 54.100 54.840 0.131 0.000 0.817 107 L CB 0.604 42.715 42.059 0.087 0.000 1.162 107 L HN 0.053 nan 8.230 nan 0.000 0.486 108 F N 0.128 119.957 119.950 -0.201 0.000 2.411 108 F HA 0.675 5.229 4.527 0.044 0.000 0.352 108 F C 0.604 176.324 175.800 -0.134 0.000 1.123 108 F CA -0.136 57.721 58.000 -0.238 0.000 1.044 108 F CB 1.403 40.207 39.000 -0.327 0.000 1.135 108 F HN 0.460 nan 8.300 nan 0.000 0.461 109 G N 3.193 111.961 108.800 -0.053 0.000 2.327 109 G HA2 0.162 4.149 3.960 0.044 0.000 0.291 109 G HA3 0.162 4.149 3.960 0.044 0.000 0.291 109 G C -1.691 173.174 174.900 -0.060 0.000 1.290 109 G CA -1.199 43.885 45.100 -0.026 0.000 0.857 109 G HN 0.174 nan 8.290 nan 0.000 0.520 110 K N -0.057 120.320 120.400 -0.038 0.000 2.295 110 K HA 0.589 4.935 4.320 0.044 0.000 0.270 110 K C 0.422 176.996 176.600 -0.044 0.000 1.011 110 K CA 0.271 56.532 56.287 -0.043 0.000 0.953 110 K CB 1.207 33.688 32.500 -0.031 0.000 0.956 110 K HN 1.024 nan 8.250 nan 0.000 0.477 111 G N -0.153 108.617 108.800 -0.049 0.000 2.563 111 G HA2 0.251 4.237 3.960 0.044 0.000 0.302 111 G HA3 0.251 4.237 3.960 0.044 0.000 0.302 111 G C -0.926 173.948 174.900 -0.045 0.000 1.301 111 G CA -0.513 44.560 45.100 -0.044 0.000 0.965 111 G HN 0.412 nan 8.290 nan 0.000 0.480 112 S N 0.084 115.760 115.700 -0.039 0.000 2.549 112 S HA 0.511 5.008 4.470 0.044 0.000 0.279 112 S C -0.069 174.500 174.600 -0.052 0.000 1.321 112 S CA -0.385 57.789 58.200 -0.044 0.000 1.054 112 S CB 0.056 63.234 63.200 -0.036 0.000 0.899 112 S HN 0.654 nan 8.310 nan 0.000 0.497 113 I N 4.752 125.282 120.570 -0.067 0.000 2.692 113 I HA 0.681 4.878 4.170 0.044 0.000 0.293 113 I C -1.567 174.486 176.117 -0.107 0.000 1.200 113 I CA -0.660 60.593 61.300 -0.078 0.000 1.036 113 I CB 1.953 39.905 38.000 -0.079 0.000 1.258 113 I HN 0.541 nan 8.210 nan 0.000 0.421 114 V N 6.980 126.826 119.914 -0.113 0.000 2.808 114 V HA 0.948 5.095 4.120 0.044 0.000 0.308 114 V C -1.020 174.977 176.094 -0.161 0.000 1.099 114 V CA 0.008 62.212 62.300 -0.160 0.000 0.920 114 V CB 1.885 33.624 31.823 -0.139 0.000 1.014 114 V HN 0.929 nan 8.190 nan 0.000 0.425 115 A N 4.806 127.473 122.820 -0.255 0.000 2.413 115 A HA 0.958 5.304 4.320 0.044 0.000 0.307 115 A C -0.891 176.574 177.584 -0.198 0.000 1.087 115 A CA -0.439 51.490 52.037 -0.179 0.000 0.750 115 A CB 1.857 20.790 19.000 -0.111 0.000 1.296 115 A HN 1.134 nan 8.150 nan 0.000 0.423 116 c N 0.052 118.661 118.600 0.016 0.000 3.173 116 c HA 0.857 5.454 4.570 0.044 0.000 0.310 116 c C -0.471 173.723 174.090 0.173 0.000 1.306 116 c CA -0.366 56.033 56.329 0.116 0.000 1.426 116 c CB 1.306 43.831 42.510 0.024 0.000 1.800 116 c HN 1.386 nan 8.230 nan 0.000 0.470 117 V N -0.620 119.404 119.914 0.183 0.000 3.049 117 V HA 0.655 4.801 4.120 0.044 0.000 0.309 117 V C -1.168 174.958 176.094 0.053 0.000 1.148 117 V CA -0.819 61.532 62.300 0.086 0.000 0.990 117 V CB 1.767 33.608 31.823 0.031 0.000 1.039 117 V HN 0.846 nan 8.190 nan 0.000 0.430 118 K N 2.328 122.743 120.400 0.026 0.000 2.234 118 K HA 0.783 5.129 4.320 0.044 0.000 0.282 118 K C -0.239 176.365 176.600 0.006 0.000 1.039 118 K CA -0.010 56.291 56.287 0.023 0.000 0.928 118 K CB 1.799 34.311 32.500 0.020 0.000 1.039 118 K HN 1.107 nan 8.250 nan 0.000 0.470 119 A N 2.322 125.152 122.820 0.016 0.000 2.291 119 A HA 0.714 5.061 4.320 0.044 0.000 0.311 119 A C -0.821 176.774 177.584 0.019 0.000 1.224 119 A CA -0.476 51.551 52.037 -0.017 0.000 0.821 119 A CB 1.089 20.068 19.000 -0.034 0.000 1.172 119 A HN 0.761 nan 8.150 nan 0.000 0.494 120 A N 0.946 123.749 122.820 -0.029 0.000 2.475 120 A HA 0.788 5.134 4.320 0.044 0.000 0.281 120 A C -0.558 176.926 177.584 -0.165 0.000 1.263 120 A CA -0.489 51.566 52.037 0.032 0.000 0.776 120 A CB 0.770 19.821 19.000 0.085 0.000 1.347 120 A HN 1.328 nan 8.150 nan 0.000 0.443 121 c N -0.170 118.370 118.600 -0.100 0.000 2.391 121 c HA 0.683 5.280 4.570 0.044 0.000 0.339 121 c C 0.238 174.277 174.090 -0.085 0.000 1.205 121 c CA -0.339 55.857 56.329 -0.222 0.000 1.937 121 c CB 0.512 42.840 42.510 -0.303 0.000 2.341 121 c HN 0.908 nan 8.230 nan 0.000 0.516 122 E N 2.083 122.198 120.200 -0.141 0.000 2.414 122 E HA 0.389 4.766 4.350 0.044 0.000 0.263 122 E C 0.302 176.896 176.600 -0.010 0.000 1.000 122 E CA 0.437 56.768 56.400 -0.115 0.000 0.914 122 E CB 0.769 30.348 29.700 -0.202 0.000 0.948 122 E HN 0.821 nan 8.360 nan 0.000 0.444 123 A N 4.368 127.194 122.820 0.009 0.000 2.555 123 A HA 0.037 4.384 4.320 0.044 0.000 0.233 123 A C 0.260 177.881 177.584 0.063 0.000 1.060 123 A CA 0.126 52.191 52.037 0.047 0.000 0.759 123 A CB 0.100 19.123 19.000 0.039 0.000 0.995 123 A HN 0.704 nan 8.150 nan 0.000 0.506 124 K N -0.335 120.116 120.400 0.085 0.000 3.193 124 K HA -0.131 4.216 4.320 0.044 0.000 0.294 124 K C -0.142 176.524 176.600 0.111 0.000 1.185 124 K CA 1.570 57.915 56.287 0.097 0.000 0.866 124 K CB -1.120 31.428 32.500 0.080 0.000 1.227 124 K HN 0.743 nan 8.250 nan 0.000 0.467 125 K N 1.058 121.524 120.400 0.110 0.000 2.832 125 K HA 0.212 4.559 4.320 0.044 0.000 0.211 125 K C 0.187 176.867 176.600 0.132 0.000 1.112 125 K CA -0.057 56.299 56.287 0.115 0.000 1.108 125 K CB 0.625 33.184 32.500 0.098 0.000 0.899 125 K HN 0.175 nan 8.250 nan 0.000 0.464 126 K N 0.293 120.802 120.400 0.182 0.000 2.156 126 K HA 0.605 4.952 4.320 0.044 0.000 0.250 126 K C -0.641 176.125 176.600 0.276 0.000 0.955 126 K CA -0.653 55.785 56.287 0.251 0.000 0.855 126 K CB 1.911 34.587 32.500 0.294 0.000 1.101 126 K HN 0.023 nan 8.250 nan 0.000 0.434 127 A N 1.782 124.808 122.820 0.344 0.000 2.363 127 A HA 0.369 4.715 4.320 0.044 0.000 0.296 127 A C -0.774 177.090 177.584 0.466 0.000 1.237 127 A CA -0.582 51.694 52.037 0.398 0.000 0.773 127 A CB 0.834 20.072 19.000 0.396 0.000 1.153 127 A HN 0.553 nan 8.150 nan 0.000 0.473 128 T N 1.734 116.535 114.554 0.412 0.000 2.829 128 T HA 0.616 4.993 4.350 0.044 0.000 0.282 128 T C 0.568 175.474 174.700 0.342 0.000 0.990 128 T CA 0.031 62.334 62.100 0.339 0.000 1.028 128 T CB 1.599 70.608 68.868 0.236 0.000 0.951 128 T HN 0.882 nan 8.240 nan 0.000 0.460 129 G N 1.651 110.581 108.800 0.218 0.000 2.389 129 G HA2 0.597 4.583 3.960 0.044 0.000 0.328 129 G HA3 0.597 4.583 3.960 0.044 0.000 0.328 129 G C -1.314 173.419 174.900 -0.277 0.000 1.133 129 G CA -0.439 44.578 45.100 -0.137 0.000 0.891 129 G HN 0.708 nan 8.290 nan 0.000 0.485 130 H N -1.054 117.868 119.070 -0.247 0.000 2.690 130 H HA 0.576 5.158 4.556 0.043 0.000 0.368 130 H C -0.071 175.054 175.328 -0.338 0.000 1.150 130 H CA -0.641 55.240 56.048 -0.277 0.000 1.174 130 H CB 2.278 31.836 29.762 -0.341 0.000 1.684 130 H HN 0.518 nan 8.280 nan 0.000 0.538 131 V N -0.276 119.522 119.914 -0.192 0.000 2.769 131 V HA 0.530 4.676 4.120 0.044 0.000 0.312 131 V C -0.799 175.189 176.094 -0.177 0.000 1.061 131 V CA -1.006 61.194 62.300 -0.166 0.000 0.931 131 V CB 1.199 32.969 31.823 -0.087 0.000 1.010 131 V HN 0.570 nan 8.190 nan 0.000 0.433 132 Y N 0.828 121.099 120.300 -0.049 0.000 2.316 132 Y HA 0.547 5.123 4.550 0.043 0.000 0.324 132 Y C 0.496 176.372 175.900 -0.041 0.000 1.267 132 Y CA -0.196 57.874 58.100 -0.050 0.000 1.311 132 Y CB 1.010 39.452 38.460 -0.030 0.000 1.267 132 Y HN 0.775 nan 8.280 nan 0.000 0.516 133 D N 0.969 121.461 120.400 0.154 0.000 2.453 133 D HA 0.319 4.985 4.640 0.044 0.000 0.238 133 D C 0.567 176.904 176.300 0.062 0.000 1.088 133 D CA -0.120 53.922 54.000 0.070 0.000 0.854 133 D CB 1.546 42.366 40.800 0.034 0.000 1.076 133 D HN 0.713 nan 8.370 nan 0.000 0.533 134 A N 4.402 127.249 122.820 0.046 0.000 1.971 134 A HA -0.289 4.057 4.320 0.044 0.000 0.222 134 A C 1.644 179.241 177.584 0.021 0.000 1.182 134 A CA 1.700 53.750 52.037 0.022 0.000 0.649 134 A CB -0.389 18.619 19.000 0.013 0.000 0.818 134 A HN 0.628 nan 8.150 nan 0.000 0.458 135 N N -0.936 117.774 118.700 0.016 0.000 2.467 135 N HA 0.038 4.805 4.740 0.044 0.000 0.184 135 N C 1.102 176.617 175.510 0.008 0.000 1.106 135 N CA 0.761 53.817 53.050 0.009 0.000 0.892 135 N CB 0.078 38.566 38.487 0.001 0.000 0.969 135 N HN 0.534 nan 8.380 nan 0.000 0.454 136 K N 0.020 120.426 120.400 0.010 0.000 2.373 136 K HA 0.257 4.604 4.320 0.044 0.000 0.202 136 K C -0.269 176.311 176.600 -0.034 0.000 1.025 136 K CA -0.083 56.202 56.287 -0.004 0.000 1.115 136 K CB 0.746 33.250 32.500 0.006 0.000 0.858 136 K HN 0.143 nan 8.250 nan 0.000 0.525 137 I N 2.168 122.720 120.570 -0.030 0.000 2.416 137 I HA 0.037 4.234 4.170 0.044 0.000 0.288 137 I C -0.082 175.956 176.117 -0.131 0.000 1.051 137 I CA -0.502 60.719 61.300 -0.130 0.000 1.375 137 I CB 1.157 39.074 38.000 -0.138 0.000 1.407 137 I HN -0.256 nan 8.210 nan 0.000 0.516 138 V N 7.595 127.255 119.914 -0.424 0.000 2.481 138 V HA 0.224 4.371 4.120 0.044 0.000 0.286 138 V C -0.783 175.047 176.094 -0.441 0.000 1.042 138 V CA -0.482 61.587 62.300 -0.385 0.000 0.928 138 V CB 1.084 32.523 31.823 -0.639 0.000 0.986 138 V HN 0.365 nan 8.190 nan 0.000 0.462 139 Y N 1.690 121.878 120.300 -0.187 0.000 2.345 139 Y HA 0.457 5.034 4.550 0.045 0.000 0.331 139 Y C 0.634 176.534 175.900 0.001 0.000 0.959 139 Y CA -0.765 57.285 58.100 -0.084 0.000 1.204 139 Y CB 1.738 40.180 38.460 -0.031 0.000 1.135 139 Y HN 0.523 nan 8.280 nan 0.000 0.477 140 T N 4.237 118.845 114.554 0.090 0.000 2.733 140 T HA 0.484 4.860 4.350 0.044 0.000 0.294 140 T C -0.157 174.553 174.700 0.016 0.000 0.956 140 T CA -0.476 61.660 62.100 0.060 0.000 0.987 140 T CB 0.453 69.354 68.868 0.056 0.000 0.920 140 T HN 0.251 nan 8.240 nan 0.000 0.470 141 V N 4.776 124.703 119.914 0.022 0.000 2.532 141 V HA 0.509 4.655 4.120 0.044 0.000 0.295 141 V C 0.128 176.041 176.094 -0.302 0.000 1.041 141 V CA -0.747 61.489 62.300 -0.106 0.000 0.926 141 V CB 1.729 33.592 31.823 0.067 0.000 0.992 141 V HN 0.727 nan 8.190 nan 0.000 0.457 142 K N 2.528 122.516 120.400 -0.687 0.000 2.375 142 K HA 0.805 5.152 4.320 0.044 0.000 0.249 142 K C -1.699 174.427 176.600 -0.790 0.000 0.942 142 K CA -0.730 55.051 56.287 -0.843 0.000 0.806 142 K CB 2.624 34.347 32.500 -1.294 0.000 1.227 142 K HN 0.412 nan 8.250 nan 0.000 0.430 143 V N 1.618 121.290 119.914 -0.403 0.000 2.588 143 V HA 0.423 4.569 4.120 0.044 0.000 0.304 143 V C -0.736 175.346 176.094 -0.020 0.000 1.042 143 V CA -0.721 61.484 62.300 -0.159 0.000 0.877 143 V CB 1.644 33.401 31.823 -0.110 0.000 0.996 143 V HN 0.827 nan 8.190 nan 0.000 0.425 144 E N 5.309 125.602 120.200 0.155 0.000 2.321 144 E HA 0.522 4.898 4.350 0.044 0.000 0.278 144 E C -2.924 173.781 176.600 0.174 0.000 0.902 144 E CA -2.006 54.513 56.400 0.199 0.000 0.758 144 E CB 3.400 33.318 29.700 0.364 0.000 1.213 144 E HN 0.399 nan 8.360 nan 0.000 0.426 145 P HA -0.003 nan 4.420 nan 0.000 0.271 145 P C -1.297 176.141 177.300 0.231 0.000 1.244 145 P CA 0.501 63.689 63.100 0.146 0.000 0.793 145 P CB 0.255 32.031 31.700 0.125 0.000 0.984 146 H N -1.256 117.847 119.070 0.055 0.000 4.237 146 H HA -0.145 4.437 4.556 0.044 0.000 0.290 146 H C -0.646 174.699 175.328 0.028 0.000 0.689 146 H CA 0.665 56.737 56.048 0.041 0.000 0.817 146 H CB -1.164 28.618 29.762 0.034 0.000 1.217 146 H HN 0.543 nan 8.280 nan 0.000 0.320 161 K N 2.059 122.435 120.400 -0.039 0.000 2.400 161 K HA 0.742 5.088 4.320 0.044 0.000 0.246 161 K C -0.881 175.652 176.600 -0.111 0.000 0.995 161 K CA -1.198 55.053 56.287 -0.061 0.000 0.840 161 K CB 2.550 35.020 32.500 -0.050 0.000 1.293 161 K HN 0.523 nan 8.250 nan 0.000 0.445 162 T N 0.488 114.981 114.554 -0.101 0.000 2.893 162 T HA 0.699 5.075 4.350 0.044 0.000 0.291 162 T C -1.453 173.170 174.700 -0.127 0.000 1.028 162 T CA -0.776 61.249 62.100 -0.125 0.000 0.995 162 T CB 1.759 70.569 68.868 -0.097 0.000 1.051 162 T HN 0.672 nan 8.240 nan 0.000 0.470 163 A N 1.727 124.460 122.820 -0.146 0.000 2.465 163 A HA 0.724 5.071 4.320 0.044 0.000 0.292 163 A C -0.591 176.791 177.584 -0.336 0.000 1.041 163 A CA -0.726 51.155 52.037 -0.259 0.000 0.718 163 A CB 1.387 20.271 19.000 -0.193 0.000 1.266 163 A HN 0.636 nan 8.150 nan 0.000 0.403 164 S N 1.086 116.496 115.700 -0.484 0.000 2.501 164 S HA 0.882 5.379 4.470 0.044 0.000 0.301 164 S C -0.889 173.346 174.600 -0.608 0.000 1.096 164 S CA -0.195 57.800 58.200 -0.341 0.000 1.063 164 S CB 0.644 63.742 63.200 -0.171 0.000 1.042 164 S HN 0.484 nan 8.310 nan 0.000 0.494 165 F N 0.626 120.559 119.950 -0.028 0.000 2.611 165 F HA 0.755 5.308 4.527 0.044 0.000 0.324 165 F C 0.760 176.545 175.800 -0.026 0.000 1.061 165 F CA -0.681 57.287 58.000 -0.053 0.000 0.954 165 F CB 2.184 41.123 39.000 -0.103 0.000 1.301 165 F HN 0.634 nan 8.300 nan 0.000 0.482 166 T N -2.892 111.740 114.554 0.130 0.000 2.754 166 T HA 0.466 4.842 4.350 0.044 0.000 0.296 166 T C 0.561 175.245 174.700 -0.027 0.000 1.205 166 T CA -0.725 61.408 62.100 0.055 0.000 1.009 166 T CB 0.965 69.851 68.868 0.030 0.000 1.368 166 T HN 0.501 nan 8.240 nan 0.000 0.509 167 I N 0.701 121.243 120.570 -0.047 0.000 2.264 167 I HA -0.169 4.027 4.170 0.044 0.000 0.248 167 I C 2.461 178.553 176.117 -0.041 0.000 1.111 167 I CA 1.463 62.720 61.300 -0.072 0.000 1.382 167 I CB -0.305 37.663 38.000 -0.052 0.000 1.060 167 I HN 0.652 nan 8.210 nan 0.000 0.418 168 S N -0.973 114.717 115.700 -0.018 0.000 2.439 168 S HA -0.003 4.494 4.470 0.044 0.000 0.224 168 S C 1.174 175.776 174.600 0.002 0.000 1.029 168 S CA 0.197 58.391 58.200 -0.010 0.000 0.946 168 S CB 0.104 63.298 63.200 -0.010 0.000 0.797 168 S HN 0.290 nan 8.310 nan 0.000 0.504 169 S N 1.359 117.069 115.700 0.016 0.000 2.466 169 S HA 0.309 4.806 4.470 0.044 0.000 0.313 169 S C 0.448 175.135 174.600 0.145 0.000 1.078 169 S CA -0.592 57.628 58.200 0.034 0.000 1.115 169 S CB 0.606 63.796 63.200 -0.017 0.000 1.006 169 S HN 0.441 nan 8.310 nan 0.000 0.487 170 E N 3.053 123.335 120.200 0.138 0.000 2.399 170 E HA 0.208 4.584 4.350 0.044 0.000 0.205 170 E C 0.099 176.848 176.600 0.249 0.000 0.906 170 E CA 0.026 56.535 56.400 0.182 0.000 0.998 170 E CB 0.296 30.008 29.700 0.021 0.000 1.002 170 E HN 0.294 nan 8.360 nan 0.000 0.501 171 K N 1.027 121.533 120.400 0.178 0.000 2.221 171 K HA 0.378 4.724 4.320 0.044 0.000 0.258 171 K C -1.158 175.523 176.600 0.134 0.000 0.944 171 K CA -0.172 56.207 56.287 0.153 0.000 0.823 171 K CB 1.833 34.371 32.500 0.064 0.000 1.113 171 K HN -0.011 nan 8.250 nan 0.000 0.431 172 T N 2.301 116.943 114.554 0.147 0.000 2.821 172 T HA 0.495 4.871 4.350 0.044 0.000 0.306 172 T C -0.839 173.891 174.700 0.051 0.000 1.313 172 T CA -0.730 61.402 62.100 0.053 0.000 1.012 172 T CB 1.213 70.066 68.868 -0.025 0.000 1.298 172 T HN 0.283 nan 8.240 nan 0.000 0.502 173 I N 2.123 122.701 120.570 0.014 0.000 2.465 173 I HA 0.519 4.716 4.170 0.044 0.000 0.291 173 I C -0.668 175.450 176.117 0.003 0.000 1.014 173 I CA -0.772 60.536 61.300 0.014 0.000 1.093 173 I CB 1.523 39.527 38.000 0.008 0.000 1.267 173 I HN 0.495 nan 8.210 nan 0.000 0.431 174 L N 4.636 125.864 121.223 0.009 0.000 2.354 174 L HA 0.510 4.876 4.340 0.044 0.000 0.269 174 L C -0.084 176.792 176.870 0.009 0.000 1.005 174 L CA -0.519 54.320 54.840 -0.001 0.000 0.819 174 L CB 2.510 44.565 42.059 -0.006 0.000 1.311 174 L HN 0.505 nan 8.230 nan 0.000 0.423 175 T N 3.372 117.930 114.554 0.008 0.000 2.929 175 T HA 0.375 4.752 4.350 0.044 0.000 0.331 175 T C 0.506 175.224 174.700 0.031 0.000 1.120 175 T CA -0.255 61.859 62.100 0.022 0.000 0.973 175 T CB 0.294 69.172 68.868 0.016 0.000 1.036 175 T HN 0.430 nan 8.240 nan 0.000 0.502 176 M N 3.032 122.664 119.600 0.054 0.000 3.242 176 M HA 0.243 4.750 4.480 0.044 0.000 0.250 176 M C 1.651 178.032 176.300 0.136 0.000 1.239 176 M CA -0.358 54.985 55.300 0.073 0.000 1.205 176 M CB -0.561 32.061 32.600 0.036 0.000 1.189 176 M HN 0.924 nan 8.290 nan 0.000 0.531 177 G N 1.385 110.239 108.800 0.089 0.000 2.699 177 G HA2 -0.366 3.621 3.960 0.044 0.000 0.347 177 G HA3 -0.366 3.621 3.960 0.044 0.000 0.347 177 G C 0.929 175.882 174.900 0.088 0.000 1.225 177 G CA 0.790 45.937 45.100 0.079 0.000 0.973 177 G HN 0.522 nan 8.290 nan 0.000 0.551 178 E N -0.307 119.946 120.200 0.087 0.000 2.197 178 E HA -0.222 4.155 4.350 0.044 0.000 0.205 178 E C 2.189 178.719 176.600 -0.117 0.000 1.029 178 E CA 2.243 58.632 56.400 -0.018 0.000 0.828 178 E CB -0.262 29.407 29.700 -0.052 0.000 0.737 178 E HN 0.722 nan 8.360 nan 0.000 0.464 179 Y N -0.459 119.837 120.300 -0.006 0.000 2.523 179 Y HA 0.185 4.761 4.550 0.045 0.000 0.279 179 Y C 1.735 177.629 175.900 -0.010 0.000 1.139 179 Y CA 0.589 58.682 58.100 -0.011 0.000 1.296 179 Y CB 0.226 38.677 38.460 -0.014 0.000 1.045 179 Y HN 0.136 nan 8.280 nan 0.000 0.538 180 G N 0.195 109.066 108.800 0.118 0.000 2.542 180 G HA2 -0.246 3.740 3.960 0.044 0.000 0.235 180 G HA3 -0.246 3.740 3.960 0.044 0.000 0.235 180 G C -1.082 173.859 174.900 0.069 0.000 1.286 180 G CA -0.383 44.757 45.100 0.067 0.000 0.904 180 G HN 0.110 nan 8.290 nan 0.000 0.577 181 D N 1.391 121.818 120.400 0.046 0.000 2.316 181 D HA 0.462 5.129 4.640 0.044 0.000 0.245 181 D C 0.629 176.953 176.300 0.040 0.000 1.171 181 D CA 0.475 54.496 54.000 0.036 0.000 0.856 181 D CB 1.313 42.127 40.800 0.023 0.000 1.090 181 D HN 1.021 nan 8.370 nan 0.000 0.476 182 V N 0.194 120.131 119.914 0.037 0.000 2.495 182 V HA 0.580 4.726 4.120 0.044 0.000 0.298 182 V C 0.315 176.424 176.094 0.025 0.000 1.031 182 V CA -1.077 61.242 62.300 0.032 0.000 0.871 182 V CB 1.490 33.327 31.823 0.023 0.000 0.988 182 V HN 0.453 nan 8.190 nan 0.000 0.432 183 S N 5.386 121.101 115.700 0.024 0.000 2.513 183 S HA 0.704 5.201 4.470 0.044 0.000 0.276 183 S C -0.543 174.075 174.600 0.031 0.000 1.254 183 S CA -0.621 57.596 58.200 0.029 0.000 1.053 183 S CB 0.926 64.141 63.200 0.024 0.000 0.958 183 S HN 0.773 nan 8.310 nan 0.000 0.491 184 L N 3.764 125.024 121.223 0.061 0.000 2.325 184 L HA 0.516 4.883 4.340 0.044 0.000 0.281 184 L C -0.788 176.119 176.870 0.062 0.000 1.004 184 L CA -0.608 54.272 54.840 0.066 0.000 0.823 184 L CB 1.539 43.702 42.059 0.173 0.000 1.236 184 L HN 0.681 nan 8.230 nan 0.000 0.415 185 L N 4.408 125.600 121.223 -0.051 0.000 2.353 185 L HA 0.448 4.815 4.340 0.044 0.000 0.270 185 L C -1.171 175.545 176.870 -0.258 0.000 1.003 185 L CA -0.296 54.490 54.840 -0.090 0.000 0.862 185 L CB 1.106 43.133 42.059 -0.052 0.000 1.221 185 L HN 0.676 nan 8.230 nan 0.000 0.430 186 c N 3.936 122.226 118.600 -0.516 0.000 2.298 186 c HA 0.408 5.004 4.570 0.044 0.000 0.323 186 c C 0.478 174.280 174.090 -0.480 0.000 1.284 186 c CA -0.822 55.098 56.329 -0.681 0.000 1.577 186 c CB 1.053 42.720 42.510 -1.405 0.000 2.249 186 c HN 0.728 nan 8.230 nan 0.000 0.497 187 R N 2.957 123.253 120.500 -0.340 0.000 2.210 187 R HA 0.466 4.833 4.340 0.044 0.000 0.338 187 R C -0.472 175.593 176.300 -0.392 0.000 1.062 187 R CA -0.153 55.774 56.100 -0.287 0.000 0.902 187 R CB 0.475 30.657 30.300 -0.195 0.000 1.050 187 R HN 0.663 nan 8.270 nan 0.000 0.461 188 V N 3.357 122.986 119.914 -0.476 0.000 2.811 188 V HA 0.410 4.557 4.120 0.044 0.000 0.302 188 V C 0.046 175.768 176.094 -0.619 0.000 1.063 188 V CA 0.394 62.229 62.300 -0.774 0.000 1.088 188 V CB 1.407 32.637 31.823 -0.989 0.000 0.982 188 V HN 0.939 nan 8.190 nan 0.000 0.485 189 A N 3.604 126.033 122.820 -0.651 0.000 2.497 189 A HA 0.574 4.920 4.320 0.044 0.000 0.280 189 A C -0.327 177.201 177.584 -0.094 0.000 1.065 189 A CA -0.333 51.478 52.037 -0.376 0.000 0.781 189 A CB 1.508 20.168 19.000 -0.565 0.000 1.289 189 A HN 0.781 nan 8.150 nan 0.000 0.415 190 S N 1.357 117.076 115.700 0.033 0.000 2.564 190 S HA 0.445 4.941 4.470 0.044 0.000 0.278 190 S C 1.303 175.938 174.600 0.058 0.000 1.333 190 S CA 0.478 58.732 58.200 0.091 0.000 1.048 190 S CB 0.820 64.040 63.200 0.034 0.000 0.900 190 S HN 1.504 nan 8.310 nan 0.000 0.505 191 G N 2.984 111.820 108.800 0.060 0.000 3.042 191 G HA2 0.342 4.329 3.960 0.044 0.000 0.212 191 G HA3 0.342 4.329 3.960 0.044 0.000 0.212 191 G C -0.286 174.645 174.900 0.051 0.000 1.166 191 G CA -0.056 45.091 45.100 0.078 0.000 0.767 191 G HN 0.614 nan 8.290 nan 0.000 0.546 192 V N 0.421 120.343 119.914 0.014 0.000 2.656 192 V HA 0.265 4.411 4.120 0.044 0.000 0.307 192 V C -0.899 175.194 176.094 -0.001 0.000 1.051 192 V CA -1.190 61.115 62.300 0.008 0.000 0.893 192 V CB 2.202 34.011 31.823 -0.024 0.000 0.999 192 V HN 0.056 nan 8.190 nan 0.000 0.426 193 D N 3.733 124.139 120.400 0.011 0.000 2.489 193 D HA 0.150 4.817 4.640 0.044 0.000 0.237 193 D C 1.268 177.563 176.300 -0.008 0.000 1.212 193 D CA 0.207 54.209 54.000 0.003 0.000 1.058 193 D CB 0.464 41.269 40.800 0.009 0.000 1.098 193 D HN 0.507 nan 8.370 nan 0.000 0.509 194 L N 2.315 123.534 121.223 -0.007 0.000 2.051 194 L HA -0.275 4.092 4.340 0.044 0.000 0.214 194 L C 2.527 179.417 176.870 0.034 0.000 1.076 194 L CA 1.528 56.380 54.840 0.020 0.000 0.758 194 L CB -0.546 41.512 42.059 -0.002 0.000 0.890 194 L HN 0.344 nan 8.230 nan 0.000 0.433 195 A N -0.668 122.161 122.820 0.014 0.000 1.940 195 A HA -0.206 4.140 4.320 0.044 0.000 0.219 195 A C 2.079 179.656 177.584 -0.012 0.000 1.176 195 A CA 1.500 53.545 52.037 0.013 0.000 0.631 195 A CB -0.307 18.702 19.000 0.015 0.000 0.814 195 A HN 0.497 nan 8.150 nan 0.000 0.446 196 Q N -0.111 119.648 119.800 -0.068 0.000 2.320 196 Q HA 0.102 4.469 4.340 0.044 0.000 0.201 196 Q C -0.385 175.435 176.000 -0.301 0.000 0.910 196 Q CA 0.301 55.972 55.803 -0.221 0.000 0.946 196 Q CB 0.158 28.696 28.738 -0.334 0.000 1.062 196 Q HN 0.512 nan 8.270 nan 0.000 0.503 197 T N 0.541 115.039 114.554 -0.095 0.000 2.895 197 T HA 0.592 4.969 4.350 0.044 0.000 0.283 197 T C -0.360 174.353 174.700 0.021 0.000 1.014 197 T CA -0.419 61.673 62.100 -0.014 0.000 1.037 197 T CB 2.125 71.051 68.868 0.096 0.000 1.006 197 T HN -0.197 nan 8.240 nan 0.000 0.468 198 V N 3.271 123.192 119.914 0.013 0.000 2.851 198 V HA 0.402 4.548 4.120 0.044 0.000 0.307 198 V C -0.974 175.094 176.094 -0.043 0.000 1.129 198 V CA -0.998 61.242 62.300 -0.099 0.000 0.932 198 V CB 2.178 33.825 31.823 -0.293 0.000 1.024 198 V HN 0.728 nan 8.190 nan 0.000 0.426 199 I N 4.719 125.247 120.570 -0.070 0.000 2.297 199 I HA 0.325 4.522 4.170 0.044 0.000 0.291 199 I C -0.241 175.960 176.117 0.141 0.000 1.033 199 I CA -0.334 60.999 61.300 0.056 0.000 1.253 199 I CB 1.130 39.148 38.000 0.030 0.000 1.396 199 I HN 0.422 nan 8.210 nan 0.000 0.476 200 L N 7.704 129.083 121.223 0.259 0.000 2.265 200 L HA 0.396 4.763 4.340 0.044 0.000 0.288 200 L C -0.025 177.136 176.870 0.485 0.000 1.058 200 L CA 0.332 55.421 54.840 0.415 0.000 0.809 200 L CB 0.633 43.011 42.059 0.531 0.000 1.179 200 L HN 0.609 nan 8.230 nan 0.000 0.429 201 E N 4.183 124.649 120.200 0.444 0.000 2.293 201 E HA 0.525 4.902 4.350 0.044 0.000 0.270 201 E C -1.487 175.333 176.600 0.366 0.000 0.879 201 E CA -0.705 55.908 56.400 0.354 0.000 0.756 201 E CB 1.545 31.411 29.700 0.276 0.000 1.208 201 E HN 0.593 nan 8.360 nan 0.000 0.428 202 L N 2.032 123.445 121.223 0.317 0.000 2.358 202 L HA 0.412 4.779 4.340 0.044 0.000 0.268 202 L C -0.240 176.746 176.870 0.193 0.000 1.032 202 L CA -1.144 53.865 54.840 0.281 0.000 0.805 202 L CB 1.167 43.411 42.059 0.309 0.000 1.253 202 L HN 0.484 nan 8.230 nan 0.000 0.452 203 D N 1.448 121.953 120.400 0.175 0.000 2.425 203 D HA 0.096 4.762 4.640 0.044 0.000 0.247 203 D C 0.368 176.728 176.300 0.100 0.000 1.147 203 D CA 0.111 54.192 54.000 0.136 0.000 0.879 203 D CB 0.885 41.764 40.800 0.131 0.000 1.179 203 D HN 0.475 nan 8.370 nan 0.000 0.456 204 K N 1.365 121.811 120.400 0.076 0.000 2.361 204 K HA 0.457 4.804 4.320 0.044 0.000 0.283 204 K C 0.587 177.217 176.600 0.049 0.000 1.078 204 K CA 0.688 57.004 56.287 0.048 0.000 1.041 204 K CB -0.596 31.923 32.500 0.032 0.000 0.932 204 K HN 0.805 nan 8.250 nan 0.000 0.462 205 T N -1.002 113.580 114.554 0.047 0.000 2.614 205 T HA 0.675 5.051 4.350 0.044 0.000 0.244 205 T C 0.881 175.607 174.700 0.042 0.000 1.305 205 T CA 0.231 62.358 62.100 0.046 0.000 1.134 205 T CB -0.728 68.175 68.868 0.057 0.000 1.967 205 T HN 1.847 nan 8.240 nan 0.000 0.425 206 V N 1.405 121.348 119.914 0.048 0.000 2.992 206 V HA 0.395 4.542 4.120 0.044 0.000 0.294 206 V C 1.206 177.327 176.094 0.044 0.000 1.254 206 V CA 2.260 64.587 62.300 0.045 0.000 1.359 206 V CB -1.940 29.914 31.823 0.051 0.000 0.914 206 V HN 2.410 nan 8.190 nan 0.000 0.519 207 E N 1.892 122.114 120.200 0.036 0.000 1.580 207 E HA 0.033 4.410 4.350 0.044 0.000 0.174 207 E C 0.663 177.283 176.600 0.032 0.000 1.177 207 E CA 2.174 58.594 56.400 0.033 0.000 0.512 207 E CB -2.375 27.348 29.700 0.039 0.000 1.034 207 E HN 2.801 nan 8.360 nan 0.000 0.266 208 H N -1.933 117.147 119.070 0.018 0.000 2.935 208 H HA 0.833 5.416 4.556 0.044 0.000 0.376 208 H C 1.884 177.203 175.328 -0.014 0.000 1.307 208 H CA 1.593 57.642 56.048 0.001 0.000 1.442 208 H CB 0.222 29.976 29.762 -0.014 0.000 1.427 208 H HN 2.422 nan 8.280 nan 0.000 0.615 209 L N -0.991 120.200 121.223 -0.054 0.000 2.826 209 L HA 0.094 4.461 4.340 0.044 0.000 0.520 209 L C -2.263 174.583 176.870 -0.040 0.000 1.002 209 L CA -0.085 54.703 54.840 -0.086 0.000 1.275 209 L CB -2.413 39.605 42.059 -0.067 0.000 1.319 209 L HN 1.126 nan 8.230 nan 0.000 0.648 210 P HA 0.699 nan 4.420 nan 0.000 0.284 210 P C 0.944 177.961 177.300 -0.472 0.000 1.253 210 P CA 0.443 63.354 63.100 -0.316 0.000 0.800 210 P CB 1.308 32.787 31.700 -0.368 0.000 0.961 211 T N -1.947 112.256 114.554 -0.586 0.000 3.004 211 T HA 0.575 4.951 4.350 0.044 0.000 0.266 211 T C 0.362 174.737 174.700 -0.542 0.000 0.986 211 T CA -0.159 61.689 62.100 -0.421 0.000 0.902 211 T CB 0.176 68.951 68.868 -0.155 0.000 1.118 211 T HN 0.444 nan 8.240 nan 0.000 0.522 212 A N 0.540 122.843 122.820 -0.862 0.000 2.422 212 A HA 0.675 5.022 4.320 0.044 0.000 0.302 212 A C -1.522 175.691 177.584 -0.618 0.000 1.041 212 A CA -0.994 50.759 52.037 -0.473 0.000 0.708 212 A CB 1.570 20.398 19.000 -0.286 0.000 1.257 212 A HN 0.410 nan 8.150 nan 0.000 0.414 213 W N 0.366 121.668 121.300 0.003 0.000 2.962 213 W HA 0.452 5.119 4.660 0.011 0.000 0.341 213 W C -0.273 176.250 176.519 0.006 0.000 1.155 213 W CA -0.520 56.816 57.345 -0.014 0.000 1.165 213 W CB 2.081 31.537 29.460 -0.006 0.000 1.435 213 W HN 0.787 nan 8.180 nan 0.000 0.546 214 Q N 2.481 122.423 119.800 0.237 0.000 2.421 214 Q HA 0.372 4.738 4.340 0.044 0.000 0.242 214 Q C -0.376 175.704 176.000 0.133 0.000 1.024 214 Q CA -0.144 55.760 55.803 0.167 0.000 0.891 214 Q CB 1.073 29.895 28.738 0.140 0.000 1.222 214 Q HN 0.407 nan 8.270 nan 0.000 0.483 215 V N 0.130 120.120 119.914 0.126 0.000 3.096 215 V HA 0.498 4.644 4.120 0.044 0.000 0.319 215 V C -0.403 175.781 176.094 0.151 0.000 1.103 215 V CA -0.985 61.359 62.300 0.074 0.000 1.016 215 V CB 1.710 33.600 31.823 0.111 0.000 1.090 215 V HN 0.722 nan 8.190 nan 0.000 0.449 216 H N 1.188 120.324 119.070 0.111 0.000 2.548 216 H HA 0.382 4.964 4.556 0.043 0.000 0.331 216 H C 1.194 176.695 175.328 0.288 0.000 1.093 216 H CA 0.511 56.661 56.048 0.171 0.000 1.367 216 H CB 1.495 31.338 29.762 0.135 0.000 1.455 216 H HN 0.891 nan 8.280 nan 0.000 0.519 217 R N 2.886 123.521 120.500 0.226 0.000 2.096 217 R HA -0.164 4.202 4.340 0.044 0.000 0.240 217 R C 0.750 177.324 176.300 0.456 0.000 1.139 217 R CA 2.129 58.413 56.100 0.307 0.000 0.952 217 R CB 0.097 30.476 30.300 0.132 0.000 0.854 217 R HN 0.665 nan 8.270 nan 0.000 0.436 218 D N -0.923 119.831 120.400 0.589 0.000 2.218 218 D HA -0.192 4.475 4.640 0.044 0.000 0.204 218 D C 1.423 177.895 176.300 0.287 0.000 0.976 218 D CA 1.001 55.201 54.000 0.333 0.000 0.853 218 D CB -0.309 40.607 40.800 0.194 0.000 0.939 218 D HN 0.428 nan 8.370 nan 0.000 0.481 219 W N 0.510 121.917 121.300 0.180 0.000 2.441 219 W HA -0.118 4.564 4.660 0.036 0.000 0.302 219 W C 2.079 178.666 176.519 0.114 0.000 1.191 219 W CA 0.596 58.001 57.345 0.100 0.000 1.327 219 W CB -0.585 28.941 29.460 0.110 0.000 1.128 219 W HN -0.124 nan 8.180 nan 0.000 0.522 220 F N 1.838 122.004 119.950 0.358 0.000 2.095 220 F HA -0.227 4.324 4.527 0.040 0.000 0.298 220 F C 1.950 177.778 175.800 0.046 0.000 1.104 220 F CA 2.646 60.757 58.000 0.185 0.000 1.232 220 F CB -1.016 38.190 39.000 0.344 0.000 0.987 220 F HN -0.101 nan 8.300 nan 0.000 0.475 221 N N -0.347 118.422 118.700 0.115 0.000 2.289 221 N HA -0.172 4.594 4.740 0.044 0.000 0.184 221 N C 0.493 175.906 175.510 -0.162 0.000 1.016 221 N CA 1.150 54.183 53.050 -0.028 0.000 0.872 221 N CB -0.111 38.412 38.487 0.060 0.000 0.973 221 N HN 0.287 nan 8.380 nan 0.000 0.433 222 D N 0.523 120.798 120.400 -0.208 0.000 2.342 222 D HA 0.094 4.760 4.640 0.044 0.000 0.221 222 D C -0.007 176.056 176.300 -0.396 0.000 1.101 222 D CA 0.050 53.903 54.000 -0.245 0.000 0.837 222 D CB 0.168 40.862 40.800 -0.175 0.000 0.938 222 D HN 0.240 nan 8.370 nan 0.000 0.508 223 L N 1.192 122.039 121.223 -0.627 0.000 2.499 223 L HA 0.084 4.451 4.340 0.044 0.000 0.273 223 L C 0.994 177.558 176.870 -0.510 0.000 1.195 223 L CA -0.294 54.070 54.840 -0.793 0.000 0.882 223 L CB 0.580 41.844 42.059 -1.324 0.000 1.133 223 L HN -0.044 nan 8.230 nan 0.000 0.483 224 A N 6.964 129.570 122.820 -0.357 0.000 3.118 224 A HA 0.526 4.873 4.320 0.044 0.000 0.256 224 A C -0.104 177.409 177.584 -0.119 0.000 1.667 224 A CA -0.121 51.811 52.037 -0.175 0.000 1.338 224 A CB -0.655 18.261 19.000 -0.140 0.000 1.127 224 A HN 0.604 nan 8.150 nan 0.000 0.634 225 L N -0.252 120.936 121.223 -0.058 0.000 2.327 225 L HA 0.495 4.862 4.340 0.044 0.000 0.258 225 L C -2.699 174.362 176.870 0.319 0.000 1.024 225 L CA -2.702 52.175 54.840 0.063 0.000 0.825 225 L CB 2.517 44.567 42.059 -0.015 0.000 1.386 225 L HN 0.066 nan 8.230 nan 0.000 0.417 226 P HA 0.088 nan 4.420 nan 0.000 0.275 226 P C -1.415 176.204 177.300 0.533 0.000 1.228 226 P CA -0.100 63.140 63.100 0.233 0.000 0.786 226 P CB 0.434 32.123 31.700 -0.019 0.000 0.927 227 W N 1.728 123.279 121.300 0.417 0.000 3.047 227 W HA 0.711 5.396 4.660 0.042 0.000 0.341 227 W C -1.382 175.194 176.519 0.095 0.000 1.225 227 W CA -0.959 56.563 57.345 0.295 0.000 1.150 227 W CB 1.179 30.529 29.460 -0.182 0.000 1.470 227 W HN 0.442 nan 8.180 nan 0.000 0.578 228 K N 0.046 120.451 120.400 0.008 0.000 2.735 228 K HA 0.390 4.737 4.320 0.044 0.000 0.295 228 K C -1.895 174.706 176.600 0.002 0.000 1.052 228 K CA -0.844 55.245 56.287 -0.330 0.000 0.853 228 K CB 1.973 33.974 32.500 -0.832 0.000 1.535 228 K HN 0.688 nan 8.250 nan 0.000 0.383 229 H N 0.137 119.136 119.070 -0.118 0.000 2.496 229 H HA 0.112 4.694 4.556 0.043 0.000 0.342 229 H C -0.374 174.864 175.328 -0.150 0.000 1.170 229 H CA -0.865 55.140 56.048 -0.071 0.000 1.274 229 H CB 1.728 31.478 29.762 -0.020 0.000 1.538 229 H HN 0.706 nan 8.280 nan 0.000 0.542 230 E N 0.752 120.955 120.200 0.005 0.000 2.415 230 E HA 0.124 4.500 4.350 0.044 0.000 0.262 230 E C 0.747 177.322 176.600 -0.042 0.000 1.038 230 E CA 0.536 56.908 56.400 -0.048 0.000 0.921 230 E CB 0.458 30.129 29.700 -0.049 0.000 0.950 230 E HN 0.873 nan 8.360 nan 0.000 0.438 231 G N 2.382 111.145 108.800 -0.061 0.000 2.336 231 G HA2 -0.336 3.650 3.960 0.044 0.000 0.233 231 G HA3 -0.336 3.650 3.960 0.044 0.000 0.233 231 G C 0.412 175.263 174.900 -0.082 0.000 1.053 231 G CA 0.053 45.122 45.100 -0.053 0.000 0.625 231 G HN 1.133 nan 8.290 nan 0.000 0.511 232 A N 0.495 123.244 122.820 -0.119 0.000 2.440 232 A HA 0.637 4.984 4.320 0.044 0.000 0.251 232 A C 1.161 178.606 177.584 -0.232 0.000 1.089 232 A CA 1.369 53.301 52.037 -0.175 0.000 0.779 232 A CB 0.737 19.596 19.000 -0.236 0.000 1.022 232 A HN 0.644 nan 8.150 nan 0.000 0.492 233 Q N 1.651 121.340 119.800 -0.185 0.000 2.123 233 Q HA -0.052 4.314 4.340 0.044 0.000 0.196 233 Q C 0.059 175.934 176.000 -0.209 0.000 0.958 233 Q CA 0.720 56.429 55.803 -0.157 0.000 0.841 233 Q CB 0.015 28.704 28.738 -0.082 0.000 0.915 233 Q HN 0.875 nan 8.270 nan 0.000 0.455 234 N N -0.763 117.803 118.700 -0.224 0.000 2.476 234 N HA 0.174 4.941 4.740 0.044 0.000 0.276 234 N C -1.334 173.952 175.510 -0.374 0.000 1.204 234 N CA -0.220 52.721 53.050 -0.181 0.000 0.974 234 N CB 0.375 38.814 38.487 -0.081 0.000 1.204 234 N HN 0.104 nan 8.380 nan 0.000 0.543 235 W N -0.046 121.155 121.300 -0.164 0.000 2.578 235 W HA 0.411 5.098 4.660 0.046 0.000 0.346 235 W C 0.164 176.473 176.519 -0.350 0.000 1.075 235 W CA -0.616 56.581 57.345 -0.246 0.000 1.233 235 W CB 0.707 30.070 29.460 -0.162 0.000 1.358 235 W HN 0.160 nan 8.180 nan 0.000 0.574 236 N N 1.731 120.209 118.700 -0.371 0.000 2.443 236 N HA 0.160 4.927 4.740 0.044 0.000 0.295 236 N C -0.587 174.729 175.510 -0.324 0.000 1.076 236 N CA -0.557 52.160 53.050 -0.554 0.000 0.919 236 N CB 1.103 38.814 38.487 -1.293 0.000 1.176 236 N HN 0.520 nan 8.380 nan 0.000 0.487 237 N N -0.240 118.384 118.700 -0.126 0.000 2.758 237 N HA -0.207 4.559 4.740 0.044 0.000 0.248 237 N C 0.654 176.171 175.510 0.011 0.000 1.076 237 N CA 0.719 53.770 53.050 0.003 0.000 0.696 237 N CB -1.123 37.434 38.487 0.117 0.000 0.979 237 N HN 0.732 nan 8.380 nan 0.000 0.550 238 A N 0.822 123.640 122.820 -0.004 0.000 2.024 238 A HA -0.225 4.121 4.320 0.044 0.000 0.220 238 A C 1.990 179.556 177.584 -0.029 0.000 1.164 238 A CA 1.715 53.742 52.037 -0.017 0.000 0.643 238 A CB -0.256 18.742 19.000 -0.003 0.000 0.806 238 A HN 0.585 nan 8.150 nan 0.000 0.451 239 E N 0.707 120.904 120.200 -0.005 0.000 2.515 239 E HA -0.154 4.222 4.350 0.044 0.000 0.201 239 E C 1.265 177.859 176.600 -0.011 0.000 1.071 239 E CA 0.545 56.941 56.400 -0.007 0.000 0.880 239 E CB -0.508 29.207 29.700 0.025 0.000 0.828 239 E HN 0.686 nan 8.360 nan 0.000 0.540 240 R N 0.016 120.511 120.500 -0.008 0.000 2.299 240 R HA 0.239 4.606 4.340 0.044 0.000 0.197 240 R C 1.522 177.801 176.300 -0.034 0.000 0.971 240 R CA 0.413 56.506 56.100 -0.011 0.000 1.030 240 R CB 0.217 30.525 30.300 0.014 0.000 0.932 240 R HN 0.198 nan 8.270 nan 0.000 0.477 241 L N -0.780 120.415 121.223 -0.046 0.000 3.327 241 L HA 0.251 4.618 4.340 0.044 0.000 0.299 241 L C -0.605 176.229 176.870 -0.059 0.000 1.201 241 L CA -0.083 54.725 54.840 -0.053 0.000 1.059 241 L CB 1.718 43.736 42.059 -0.069 0.000 1.488 241 L HN -0.195 nan 8.230 nan 0.000 0.609 242 V N 0.583 120.454 119.914 -0.072 0.000 2.462 242 V HA 0.367 4.513 4.120 0.044 0.000 0.288 242 V C -0.568 175.443 176.094 -0.139 0.000 1.020 242 V CA -0.522 61.705 62.300 -0.122 0.000 0.857 242 V CB 1.911 33.641 31.823 -0.156 0.000 1.013 242 V HN 0.125 nan 8.190 nan 0.000 0.431 243 E N 2.879 123.004 120.200 -0.126 0.000 2.320 243 E HA 0.675 5.051 4.350 0.044 0.000 0.264 243 E C -1.517 174.991 176.600 -0.153 0.000 0.923 243 E CA -0.769 55.595 56.400 -0.061 0.000 0.796 243 E CB 2.795 32.518 29.700 0.039 0.000 1.262 243 E HN 0.439 nan 8.360 nan 0.000 0.428 244 F N 0.100 120.121 119.950 0.118 0.000 2.432 244 F HA 0.506 5.061 4.527 0.046 0.000 0.329 244 F C 0.987 176.891 175.800 0.173 0.000 1.076 244 F CA -0.168 57.886 58.000 0.090 0.000 1.018 244 F CB 1.591 40.599 39.000 0.014 0.000 1.201 244 F HN 0.481 nan 8.300 nan 0.000 0.489 245 G N 0.078 109.075 108.800 0.328 0.000 2.702 245 G HA2 0.626 4.613 3.960 0.044 0.000 0.254 245 G HA3 0.626 4.613 3.960 0.044 0.000 0.254 245 G C -1.097 173.872 174.900 0.114 0.000 1.380 245 G CA -0.682 44.612 45.100 0.324 0.000 1.042 245 G HN 0.841 nan 8.290 nan 0.000 0.557 246 A N 0.471 123.307 122.820 0.026 0.000 2.351 246 A HA 0.652 4.998 4.320 0.044 0.000 0.257 246 A C -2.004 175.346 177.584 -0.391 0.000 1.087 246 A CA -0.968 50.998 52.037 -0.119 0.000 0.798 246 A CB 0.272 19.232 19.000 -0.068 0.000 1.033 246 A HN 0.467 nan 8.150 nan 0.000 0.488 247 P HA 0.274 nan 4.420 nan 0.000 0.282 247 P C -1.209 175.829 177.300 -0.436 0.000 1.249 247 P CA 0.009 62.905 63.100 -0.340 0.000 0.806 247 P CB 0.745 32.346 31.700 -0.166 0.000 0.984 248 H N 2.167 121.225 119.070 -0.021 0.000 2.675 248 H HA 0.388 4.971 4.556 0.044 0.000 0.258 248 H C 1.289 176.590 175.328 -0.045 0.000 1.271 248 H CA 0.144 56.175 56.048 -0.028 0.000 1.462 248 H CB 0.738 30.486 29.762 -0.023 0.000 1.467 248 H HN 0.660 nan 8.280 nan 0.000 0.501 249 A N 2.362 125.199 122.820 0.029 0.000 1.888 249 A HA -0.368 3.978 4.320 0.044 0.000 0.344 249 A C 1.463 179.025 177.584 -0.037 0.000 1.767 249 A CA 2.927 54.950 52.037 -0.024 0.000 1.063 249 A CB -1.723 17.257 19.000 -0.033 0.000 1.470 249 A HN 0.846 nan 8.150 nan 0.000 0.706 250 V N -4.416 115.481 119.914 -0.027 0.000 3.253 250 V HA 0.599 4.746 4.120 0.044 0.000 0.320 250 V C 0.128 176.210 176.094 -0.019 0.000 1.442 250 V CA 0.548 62.827 62.300 -0.036 0.000 1.097 250 V CB 0.463 32.254 31.823 -0.054 0.000 1.008 250 V HN 0.562 nan 8.190 nan 0.000 0.463 251 K N 1.188 121.591 120.400 0.005 0.000 2.443 251 K HA 0.754 5.101 4.320 0.044 0.000 0.251 251 K C -1.423 175.171 176.600 -0.010 0.000 0.972 251 K CA -0.602 55.697 56.287 0.020 0.000 0.833 251 K CB 2.916 35.454 32.500 0.065 0.000 1.317 251 K HN 0.342 nan 8.250 nan 0.000 0.441 252 M N 1.758 121.354 119.600 -0.007 0.000 2.277 252 M HA 0.247 4.754 4.480 0.044 0.000 0.282 252 M C -1.569 174.747 176.300 0.026 0.000 1.074 252 M CA -0.527 54.751 55.300 -0.037 0.000 0.954 252 M CB 1.633 34.212 32.600 -0.035 0.000 1.672 252 M HN 0.380 nan 8.290 nan 0.000 0.471 253 D N 3.228 123.614 120.400 -0.023 0.000 2.341 253 D HA 0.415 5.081 4.640 0.044 0.000 0.245 253 D C -0.691 175.487 176.300 -0.203 0.000 1.106 253 D CA 0.063 53.987 54.000 -0.127 0.000 0.905 253 D CB 1.518 42.197 40.800 -0.203 0.000 1.202 253 D HN 0.359 nan 8.370 nan 0.000 0.426 254 V N 1.877 121.565 119.914 -0.378 0.000 2.656 254 V HA 0.305 4.452 4.120 0.044 0.000 0.307 254 V C -0.963 174.795 176.094 -0.560 0.000 1.051 254 V CA -0.873 61.144 62.300 -0.472 0.000 0.893 254 V CB 1.297 32.886 31.823 -0.390 0.000 0.999 254 V HN 0.362 nan 8.190 nan 0.000 0.426 255 Y N 2.593 122.764 120.300 -0.215 0.000 2.352 255 Y HA 0.518 5.094 4.550 0.044 0.000 0.339 255 Y C 0.362 176.177 175.900 -0.143 0.000 0.992 255 Y CA -0.611 57.407 58.100 -0.136 0.000 1.100 255 Y CB 1.612 40.012 38.460 -0.100 0.000 1.192 255 Y HN 0.607 nan 8.280 nan 0.000 0.458 256 N N 3.168 121.899 118.700 0.052 0.000 2.362 256 N HA 0.297 5.064 4.740 0.044 0.000 0.298 256 N C -0.415 175.117 175.510 0.036 0.000 1.048 256 N CA -0.378 52.679 53.050 0.012 0.000 0.858 256 N CB 1.393 39.883 38.487 0.005 0.000 1.218 256 N HN 0.805 nan 8.380 nan 0.000 0.488 257 L N 2.175 123.403 121.223 0.009 0.000 2.629 257 L HA 0.330 4.697 4.340 0.044 0.000 0.230 257 L C 1.254 178.104 176.870 -0.033 0.000 1.151 257 L CA -0.142 54.690 54.840 -0.013 0.000 0.924 257 L CB -0.909 41.129 42.059 -0.034 0.000 1.137 257 L HN 0.793 nan 8.230 nan 0.000 0.457 258 G N 0.755 109.545 108.800 -0.018 0.000 2.829 258 G HA2 -0.253 3.733 3.960 0.044 0.000 0.628 258 G HA3 -0.253 3.733 3.960 0.044 0.000 0.628 258 G C -0.534 174.200 174.900 -0.275 0.000 1.412 258 G CA -0.627 44.392 45.100 -0.135 0.000 0.864 258 G HN 0.227 nan 8.290 nan 0.000 0.544 259 D N 0.094 120.127 120.400 -0.612 0.000 2.455 259 D HA 0.238 4.905 4.640 0.044 0.000 0.241 259 D C 1.378 177.556 176.300 -0.203 0.000 1.138 259 D CA 0.071 53.773 54.000 -0.496 0.000 0.877 259 D CB 0.774 41.276 40.800 -0.496 0.000 1.187 259 D HN 0.347 nan 8.370 nan 0.000 0.451 260 Q N 2.041 121.772 119.800 -0.115 0.000 2.247 260 Q HA 0.031 4.398 4.340 0.044 0.000 0.211 260 Q C 1.680 177.648 176.000 -0.054 0.000 0.861 260 Q CA 0.105 55.859 55.803 -0.082 0.000 0.949 260 Q CB 0.196 28.888 28.738 -0.077 0.000 1.115 260 Q HN 0.517 nan 8.270 nan 0.000 0.507 261 T N 0.794 115.327 114.554 -0.034 0.000 2.685 261 T HA -0.209 4.168 4.350 0.044 0.000 0.268 261 T C 1.782 176.479 174.700 -0.005 0.000 1.034 261 T CA 1.847 63.948 62.100 0.003 0.000 1.149 261 T CB -0.364 68.521 68.868 0.028 0.000 0.860 261 T HN 0.560 nan 8.240 nan 0.000 0.449 262 G N 0.895 109.682 108.800 -0.021 0.000 2.421 262 G HA2 -0.177 3.809 3.960 0.044 0.000 0.216 262 G HA3 -0.177 3.809 3.960 0.044 0.000 0.216 262 G C 1.711 176.599 174.900 -0.021 0.000 1.171 262 G CA 0.983 46.073 45.100 -0.016 0.000 0.775 262 G HN 0.467 nan 8.290 nan 0.000 0.543 263 V N 0.682 120.576 119.914 -0.034 0.000 2.407 263 V HA -0.140 4.007 4.120 0.044 0.000 0.248 263 V C 2.674 178.752 176.094 -0.026 0.000 1.055 263 V CA 1.631 63.911 62.300 -0.034 0.000 1.049 263 V CB -0.505 31.288 31.823 -0.050 0.000 0.662 263 V HN 0.331 nan 8.190 nan 0.000 0.455 264 L N -0.407 120.796 121.223 -0.033 0.000 2.005 264 L HA -0.095 4.272 4.340 0.044 0.000 0.207 264 L C 2.243 179.070 176.870 -0.072 0.000 1.072 264 L CA 1.803 56.627 54.840 -0.028 0.000 0.744 264 L CB -0.519 41.522 42.059 -0.031 0.000 0.895 264 L HN 0.170 nan 8.230 nan 0.000 0.433 265 L N -0.338 120.845 121.223 -0.066 0.000 2.081 265 L HA -0.292 4.075 4.340 0.044 0.000 0.212 265 L C 2.669 179.502 176.870 -0.061 0.000 1.080 265 L CA 1.857 56.653 54.840 -0.074 0.000 0.754 265 L CB -0.678 41.397 42.059 0.026 0.000 0.893 265 L HN 0.388 nan 8.230 nan 0.000 0.433 266 K N 0.267 120.649 120.400 -0.030 0.000 2.057 266 K HA -0.190 4.157 4.320 0.044 0.000 0.207 266 K C 2.115 178.697 176.600 -0.030 0.000 1.049 266 K CA 1.378 57.654 56.287 -0.018 0.000 0.931 266 K CB -0.059 32.435 32.500 -0.010 0.000 0.714 266 K HN 0.276 nan 8.250 nan 0.000 0.440 267 A N 1.029 123.837 122.820 -0.021 0.000 1.969 267 A HA -0.069 4.277 4.320 0.044 0.000 0.218 267 A C 1.944 179.453 177.584 -0.124 0.000 1.169 267 A CA 1.030 53.072 52.037 0.008 0.000 0.635 267 A CB -0.413 18.696 19.000 0.182 0.000 0.810 267 A HN 0.328 nan 8.150 nan 0.000 0.445 268 L N -0.134 120.941 121.223 -0.245 0.000 2.610 268 L HA 0.081 4.448 4.340 0.044 0.000 0.232 268 L C 1.416 178.150 176.870 -0.227 0.000 1.149 268 L CA -0.098 54.461 54.840 -0.469 0.000 0.872 268 L CB -0.555 40.868 42.059 -1.060 0.000 0.992 268 L HN 0.378 nan 8.230 nan 0.000 0.447 269 A N 0.421 123.182 122.820 -0.099 0.000 2.561 269 A HA 0.320 4.666 4.320 0.044 0.000 0.251 269 A C 1.496 179.079 177.584 -0.001 0.000 1.062 269 A CA 0.784 52.818 52.037 -0.005 0.000 0.761 269 A CB -0.427 18.572 19.000 -0.002 0.000 0.986 269 A HN 0.600 nan 8.150 nan 0.000 0.510 270 G N 1.370 110.202 108.800 0.053 0.000 2.179 270 G HA2 -0.196 3.791 3.960 0.044 0.000 0.260 270 G HA3 -0.196 3.791 3.960 0.044 0.000 0.260 270 G C 0.292 175.223 174.900 0.051 0.000 0.977 270 G CA 0.166 45.294 45.100 0.048 0.000 0.641 270 G HN 1.427 nan 8.290 nan 0.000 0.533 271 V N 3.626 123.572 119.914 0.053 0.000 2.555 271 V HA 0.391 4.537 4.120 0.044 0.000 0.286 271 V C -0.881 175.324 176.094 0.186 0.000 1.044 271 V CA -1.065 61.269 62.300 0.056 0.000 1.026 271 V CB 1.153 32.934 31.823 -0.070 0.000 0.981 271 V HN 0.298 nan 8.190 nan 0.000 0.480 272 P HA 0.046 nan 4.420 nan 0.000 0.264 272 P C -0.308 177.060 177.300 0.113 0.000 1.183 272 P CA 0.281 63.457 63.100 0.126 0.000 0.763 272 P CB 0.683 32.458 31.700 0.125 0.000 0.807 273 V N 0.508 120.404 119.914 -0.030 0.000 2.953 273 V HA 0.687 4.833 4.120 0.044 0.000 0.304 273 V C 0.192 176.037 176.094 -0.416 0.000 1.073 273 V CA -0.943 61.196 62.300 -0.269 0.000 1.064 273 V CB 0.640 32.231 31.823 -0.388 0.000 1.047 273 V HN 0.699 nan 8.190 nan 0.000 0.478 274 A N 2.656 125.232 122.820 -0.406 0.000 2.309 274 A HA 0.573 4.919 4.320 0.044 0.000 0.298 274 A C -0.051 177.226 177.584 -0.512 0.000 1.165 274 A CA -0.581 51.255 52.037 -0.334 0.000 0.821 274 A CB 0.052 18.964 19.000 -0.146 0.000 1.102 274 A HN 1.006 nan 8.150 nan 0.000 0.500 275 H N 3.107 122.132 119.070 -0.076 0.000 2.746 275 H HA 0.297 4.881 4.556 0.046 0.000 0.269 275 H C -0.661 174.548 175.328 -0.199 0.000 1.248 275 H CA 0.004 55.970 56.048 -0.136 0.000 1.258 275 H CB 0.181 29.889 29.762 -0.090 0.000 1.441 275 H HN 0.471 nan 8.280 nan 0.000 0.508 276 I N 2.320 122.739 120.570 -0.251 0.000 2.315 276 I HA 0.089 4.286 4.170 0.044 0.000 0.291 276 I C 0.690 176.647 176.117 -0.268 0.000 1.006 276 I CA -0.160 60.909 61.300 -0.386 0.000 1.265 276 I CB 1.260 38.874 38.000 -0.643 0.000 1.387 276 I HN 0.409 nan 8.210 nan 0.000 0.475 277 E N 6.768 126.837 120.200 -0.217 0.000 2.255 277 E HA 0.424 4.800 4.350 0.044 0.000 0.245 277 E C 0.476 177.014 176.600 -0.104 0.000 0.909 277 E CA -0.035 56.249 56.400 -0.194 0.000 0.747 277 E CB 0.813 30.324 29.700 -0.315 0.000 1.215 277 E HN 0.886 nan 8.360 nan 0.000 0.424 278 G N 3.649 112.393 108.800 -0.093 0.000 2.557 278 G HA2 -0.427 3.559 3.960 0.044 0.000 0.292 278 G HA3 -0.427 3.559 3.960 0.044 0.000 0.292 278 G C 0.849 175.746 174.900 -0.005 0.000 1.162 278 G CA 0.716 45.789 45.100 -0.044 0.000 0.964 278 G HN 0.715 nan 8.290 nan 0.000 0.541 279 T N -1.019 113.561 114.554 0.044 0.000 3.040 279 T HA 0.426 4.802 4.350 0.044 0.000 0.250 279 T C 0.824 175.665 174.700 0.234 0.000 1.058 279 T CA 1.032 63.213 62.100 0.135 0.000 0.988 279 T CB 0.239 69.170 68.868 0.105 0.000 0.993 279 T HN 0.567 nan 8.240 nan 0.000 0.519 280 K N 1.822 122.311 120.400 0.148 0.000 2.312 280 K HA 0.274 4.620 4.320 0.044 0.000 0.287 280 K C -1.367 175.449 176.600 0.361 0.000 1.062 280 K CA -0.479 55.937 56.287 0.213 0.000 0.934 280 K CB 0.415 32.896 32.500 -0.031 0.000 1.027 280 K HN 0.230 nan 8.250 nan 0.000 0.478 281 Y N 2.661 123.103 120.300 0.236 0.000 2.518 281 Y HA 0.131 4.708 4.550 0.045 0.000 0.344 281 Y C 0.173 176.299 175.900 0.377 0.000 0.982 281 Y CA -0.698 57.556 58.100 0.256 0.000 1.234 281 Y CB 0.223 38.778 38.460 0.158 0.000 1.114 281 Y HN 0.510 nan 8.280 nan 0.000 0.515 282 H N 2.509 121.719 119.070 0.235 0.000 2.562 282 H HA 0.407 4.990 4.556 0.045 0.000 0.352 282 H C -0.359 175.063 175.328 0.157 0.000 1.125 282 H CA -0.324 55.840 56.048 0.194 0.000 1.379 282 H CB 0.728 30.552 29.762 0.104 0.000 1.464 282 H HN 0.533 nan 8.280 nan 0.000 0.563 283 L N 2.270 123.563 121.223 0.117 0.000 2.325 283 L HA 0.327 4.693 4.340 0.044 0.000 0.278 283 L C 0.861 177.730 176.870 -0.002 0.000 1.023 283 L CA -0.741 54.100 54.840 0.002 0.000 0.811 283 L CB 1.352 43.300 42.059 -0.186 0.000 1.249 283 L HN 0.499 nan 8.230 nan 0.000 0.431 284 K N 0.868 121.236 120.400 -0.054 0.000 2.373 284 K HA 0.234 4.581 4.320 0.044 0.000 0.202 284 K C -0.208 176.132 176.600 -0.434 0.000 1.025 284 K CA 0.105 56.264 56.287 -0.214 0.000 1.115 284 K CB 0.938 33.307 32.500 -0.220 0.000 0.858 284 K HN 0.455 nan 8.250 nan 0.000 0.525 285 S N -0.562 114.978 115.700 -0.266 0.000 2.541 285 S HA 0.757 5.254 4.470 0.044 0.000 0.280 285 S C -0.732 173.858 174.600 -0.017 0.000 1.112 285 S CA -0.085 58.019 58.200 -0.160 0.000 0.925 285 S CB 1.646 64.791 63.200 -0.092 0.000 1.067 285 S HN 0.430 nan 8.310 nan 0.000 0.479 286 G N 3.073 111.924 108.800 0.085 0.000 2.347 286 G HA2 0.394 4.381 3.960 0.044 0.000 0.321 286 G HA3 0.394 4.381 3.960 0.044 0.000 0.321 286 G C -1.544 173.521 174.900 0.275 0.000 1.412 286 G CA -0.242 44.965 45.100 0.178 0.000 0.990 286 G HN 1.358 nan 8.290 nan 0.000 0.637 287 H N -2.555 116.594 119.070 0.133 0.000 2.918 287 H HA 0.820 5.402 4.556 0.044 0.000 0.303 287 H C -1.185 174.160 175.328 0.028 0.000 1.380 287 H CA -0.554 55.548 56.048 0.091 0.000 1.134 287 H CB 1.339 31.127 29.762 0.043 0.000 1.842 287 H HN 1.873 nan 8.280 nan 0.000 0.533 288 V N -1.144 118.745 119.914 -0.042 0.000 2.888 288 V HA 0.658 4.805 4.120 0.044 0.000 0.309 288 V C -0.242 175.812 176.094 -0.067 0.000 1.114 288 V CA -0.135 62.032 62.300 -0.221 0.000 0.940 288 V CB 1.323 33.007 31.823 -0.232 0.000 1.021 288 V HN 1.196 nan 8.190 nan 0.000 0.426 289 T N 1.245 115.728 114.554 -0.118 0.000 2.786 289 T HA 0.692 5.068 4.350 0.044 0.000 0.283 289 T C -0.283 174.336 174.700 -0.134 0.000 0.992 289 T CA -0.399 61.675 62.100 -0.043 0.000 0.954 289 T CB 0.440 69.321 68.868 0.020 0.000 0.934 289 T HN 1.060 nan 8.240 nan 0.000 0.440 290 c N 3.123 121.647 118.600 -0.126 0.000 2.435 290 c HA 0.687 5.283 4.570 0.044 0.000 0.333 290 c C 0.279 174.318 174.090 -0.085 0.000 1.202 290 c CA -0.875 55.357 56.329 -0.163 0.000 1.830 290 c CB 0.907 43.293 42.510 -0.207 0.000 2.326 290 c HN 1.022 nan 8.230 nan 0.000 0.507 291 E N 1.335 121.488 120.200 -0.078 0.000 2.102 291 E HA 0.493 4.869 4.350 0.044 0.000 0.263 291 E C -1.155 175.428 176.600 -0.028 0.000 0.894 291 E CA -0.155 56.225 56.400 -0.033 0.000 0.746 291 E CB 0.867 30.551 29.700 -0.027 0.000 1.129 291 E HN 0.564 nan 8.360 nan 0.000 0.416 292 V N 3.212 123.118 119.914 -0.013 0.000 2.509 292 V HA 0.509 4.656 4.120 0.044 0.000 0.284 292 V C 0.694 176.792 176.094 0.006 0.000 1.047 292 V CA -0.460 61.834 62.300 -0.010 0.000 0.952 292 V CB 1.586 33.397 31.823 -0.020 0.000 0.988 292 V HN 0.738 nan 8.190 nan 0.000 0.469 293 G N 4.672 113.478 108.800 0.009 0.000 2.437 293 G HA2 0.676 4.663 3.960 0.044 0.000 0.315 293 G HA3 0.676 4.663 3.960 0.044 0.000 0.315 293 G C -1.198 173.715 174.900 0.022 0.000 1.210 293 G CA -0.377 44.734 45.100 0.018 0.000 0.943 293 G HN 0.491 nan 8.290 nan 0.000 0.471 294 L N 1.217 122.456 121.223 0.026 0.000 2.333 294 L HA 0.710 5.077 4.340 0.044 0.000 0.269 294 L C -0.152 176.736 176.870 0.030 0.000 1.010 294 L CA -0.997 53.865 54.840 0.037 0.000 0.818 294 L CB 2.330 44.419 42.059 0.050 0.000 1.306 294 L HN 0.339 nan 8.230 nan 0.000 0.430 295 E N 1.113 121.331 120.200 0.030 0.000 2.244 295 E HA 0.390 4.766 4.350 0.044 0.000 0.266 295 E C -1.094 175.511 176.600 0.009 0.000 0.914 295 E CA -0.933 55.478 56.400 0.018 0.000 0.794 295 E CB 1.308 31.018 29.700 0.017 0.000 1.210 295 E HN 0.419 nan 8.360 nan 0.000 0.414 296 K N 2.683 123.085 120.400 0.003 0.000 5.029 296 K HA -0.197 4.150 4.320 0.044 0.000 0.303 296 K C -0.534 176.053 176.600 -0.022 0.000 0.753 296 K CA 0.994 57.277 56.287 -0.007 0.000 0.889 296 K CB -1.747 30.748 32.500 -0.008 0.000 1.950 296 K HN 0.512 nan 8.250 nan 0.000 0.390 297 L N -2.347 118.862 121.223 -0.023 0.000 3.002 297 L HA 0.499 4.865 4.340 0.044 0.000 0.267 297 L C -1.930 174.919 176.870 -0.035 0.000 0.997 297 L CA -1.413 53.398 54.840 -0.047 0.000 0.961 297 L CB 1.715 43.731 42.059 -0.072 0.000 1.502 297 L HN 0.348 nan 8.230 nan 0.000 0.408 298 K N 2.617 122.990 120.400 -0.045 0.000 2.358 298 K HA 0.522 4.868 4.320 0.044 0.000 0.260 298 K C -0.961 175.601 176.600 -0.063 0.000 0.956 298 K CA -0.830 55.439 56.287 -0.031 0.000 0.834 298 K CB 1.446 33.943 32.500 -0.006 0.000 1.102 298 K HN 0.657 nan 8.250 nan 0.000 0.431 299 M N 3.344 122.861 119.600 -0.137 0.000 2.219 299 M HA 0.141 4.647 4.480 0.044 0.000 0.353 299 M C -0.044 176.172 176.300 -0.140 0.000 1.304 299 M CA 0.294 55.414 55.300 -0.300 0.000 1.115 299 M CB 0.617 32.658 32.600 -0.931 0.000 1.664 299 M HN 0.381 nan 8.290 nan 0.000 0.459 300 K N 2.155 122.515 120.400 -0.067 0.000 2.284 300 K HA 0.340 4.687 4.320 0.044 0.000 0.287 300 K C 0.767 177.453 176.600 0.143 0.000 1.081 300 K CA -0.233 56.085 56.287 0.052 0.000 0.910 300 K CB 0.754 33.282 32.500 0.047 0.000 1.088 300 K HN 0.878 nan 8.250 nan 0.000 0.478 301 G N 2.397 111.366 108.800 0.282 0.000 2.580 301 G HA2 0.411 4.397 3.960 0.044 0.000 0.225 301 G HA3 0.411 4.397 3.960 0.044 0.000 0.225 301 G C -0.603 174.401 174.900 0.174 0.000 1.521 301 G CA -0.137 45.190 45.100 0.379 0.000 1.068 301 G HN 0.506 nan 8.290 nan 0.000 0.564 302 L N -2.579 118.701 121.223 0.094 0.000 4.670 302 L HA 0.414 4.780 4.340 0.044 0.000 0.226 302 L C -0.912 175.932 176.870 -0.043 0.000 1.049 302 L CA 0.237 55.060 54.840 -0.028 0.000 0.941 302 L CB 0.900 42.909 42.059 -0.084 0.000 1.482 302 L HN 0.937 nan 8.230 nan 0.000 0.341 303 T N 3.604 118.099 114.554 -0.098 0.000 3.066 303 T HA 0.583 4.959 4.350 0.044 0.000 0.318 303 T C -0.622 174.055 174.700 -0.039 0.000 0.979 303 T CA -0.179 61.906 62.100 -0.025 0.000 1.025 303 T CB -0.032 68.834 68.868 -0.003 0.000 1.002 303 T HN 0.455 nan 8.240 nan 0.000 0.453 304 Y N 3.088 123.387 120.300 -0.002 0.000 2.652 304 Y HA 0.321 4.898 4.550 0.045 0.000 0.344 304 Y C 1.823 177.714 175.900 -0.015 0.000 1.254 304 Y CA 0.298 58.390 58.100 -0.014 0.000 1.480 304 Y CB 0.565 39.018 38.460 -0.012 0.000 1.345 304 Y HN 0.694 nan 8.280 nan 0.000 0.617 305 T N 0.284 114.929 114.554 0.152 0.000 2.918 305 T HA 0.474 4.851 4.350 0.044 0.000 0.286 305 T C -0.101 174.642 174.700 0.073 0.000 1.026 305 T CA -1.328 60.821 62.100 0.081 0.000 1.031 305 T CB 0.976 69.874 68.868 0.050 0.000 1.046 305 T HN 0.351 nan 8.240 nan 0.000 0.479 306 M N 1.620 121.248 119.600 0.048 0.000 2.248 306 M HA 0.147 4.654 4.480 0.044 0.000 0.345 306 M C 0.320 176.640 176.300 0.033 0.000 1.243 306 M CA -0.438 54.882 55.300 0.033 0.000 1.090 306 M CB -0.466 32.155 32.600 0.034 0.000 1.683 306 M HN 0.837 nan 8.290 nan 0.000 0.450 307 c N 2.415 121.014 118.600 -0.002 0.000 2.657 307 c HA 0.056 4.653 4.570 0.044 0.000 0.404 307 c C 1.097 175.278 174.090 0.151 0.000 1.291 307 c CA -0.887 55.400 56.329 -0.071 0.000 2.218 307 c CB 0.078 42.343 42.510 -0.408 0.000 2.687 307 c HN 0.684 nan 8.230 nan 0.000 0.634 308 D N 1.834 122.414 120.400 0.300 0.000 2.426 308 D HA -0.040 4.627 4.640 0.044 0.000 0.261 308 D C 1.092 177.545 176.300 0.255 0.000 1.245 308 D CA 0.150 54.283 54.000 0.223 0.000 0.917 308 D CB 0.577 41.458 40.800 0.134 0.000 1.123 308 D HN 0.702 nan 8.370 nan 0.000 0.508 309 K N 1.414 121.945 120.400 0.219 0.000 2.585 309 K HA -0.106 4.241 4.320 0.044 0.000 0.194 309 K C 0.983 177.725 176.600 0.236 0.000 1.037 309 K CA 1.032 57.482 56.287 0.271 0.000 0.964 309 K CB -0.191 32.398 32.500 0.147 0.000 0.787 309 K HN 0.314 nan 8.250 nan 0.000 0.488 310 T N -2.662 111.974 114.554 0.136 0.000 3.043 310 T HA 0.232 4.608 4.350 0.044 0.000 0.272 310 T C 0.523 175.213 174.700 -0.015 0.000 0.990 310 T CA -0.660 61.482 62.100 0.071 0.000 0.897 310 T CB 0.206 69.089 68.868 0.025 0.000 1.111 310 T HN 0.161 nan 8.240 nan 0.000 0.529 311 K N 1.129 121.452 120.400 -0.128 0.000 2.965 311 K HA 0.400 4.747 4.320 0.044 0.000 0.216 311 K C -1.230 175.111 176.600 -0.432 0.000 1.164 311 K CA -0.405 55.662 56.287 -0.367 0.000 1.153 311 K CB 0.100 32.173 32.500 -0.711 0.000 1.045 311 K HN 0.264 nan 8.250 nan 0.000 0.460 312 F N 0.616 120.566 119.950 0.000 0.000 2.538 312 F HA 0.371 4.925 4.527 0.045 0.000 0.325 312 F C 0.656 176.371 175.800 -0.141 0.000 1.066 312 F CA -0.637 57.343 58.000 -0.034 0.000 0.946 312 F CB 2.043 40.987 39.000 -0.094 0.000 1.199 312 F HN -0.070 nan 8.300 nan 0.000 0.473 313 T N -2.526 112.070 114.554 0.069 0.000 2.894 313 T HA 0.366 4.743 4.350 0.044 0.000 0.309 313 T C -1.437 173.248 174.700 -0.025 0.000 1.208 313 T CA -0.997 61.090 62.100 -0.022 0.000 1.016 313 T CB 0.869 69.771 68.868 0.056 0.000 1.192 313 T HN 0.470 nan 8.240 nan 0.000 0.491 314 W N 2.172 123.545 121.300 0.121 0.000 2.485 314 W HA 0.415 5.104 4.660 0.048 0.000 0.315 314 W C 1.664 178.225 176.519 0.071 0.000 1.304 314 W CA -0.684 56.710 57.345 0.082 0.000 1.345 314 W CB 1.027 30.534 29.460 0.079 0.000 1.368 314 W HN 0.866 nan 8.180 nan 0.000 0.497 315 K N 2.450 123.052 120.400 0.336 0.000 2.186 315 K HA 0.033 4.380 4.320 0.044 0.000 0.202 315 K C 0.497 177.209 176.600 0.187 0.000 1.052 315 K CA 0.821 57.238 56.287 0.217 0.000 0.965 315 K CB 0.238 32.849 32.500 0.184 0.000 0.746 315 K HN 0.399 nan 8.250 nan 0.000 0.457 316 R N 0.222 120.846 120.500 0.207 0.000 2.549 316 R HA 0.296 4.663 4.340 0.044 0.000 0.291 316 R C -1.592 174.687 176.300 -0.034 0.000 1.164 316 R CA -0.368 55.783 56.100 0.085 0.000 0.973 316 R CB 1.532 31.877 30.300 0.076 0.000 1.210 316 R HN 0.166 nan 8.270 nan 0.000 0.422 317 A N 5.031 127.715 122.820 -0.226 0.000 2.406 317 A HA 0.388 4.735 4.320 0.044 0.000 0.243 317 A C -2.154 175.000 177.584 -0.716 0.000 1.082 317 A CA -1.108 50.472 52.037 -0.761 0.000 0.786 317 A CB -0.181 18.382 19.000 -0.729 0.000 1.029 317 A HN 0.517 nan 8.150 nan 0.000 0.495 318 P HA 0.120 nan 4.420 nan 0.000 0.260 318 P C -0.175 176.845 177.300 -0.468 0.000 1.172 318 P CA 0.922 63.572 63.100 -0.750 0.000 0.760 318 P CB 0.506 31.732 31.700 -0.791 0.000 0.773 319 T N 1.436 115.719 114.554 -0.452 0.000 2.868 319 T HA 0.178 4.555 4.350 0.044 0.000 0.306 319 T C -1.308 173.266 174.700 -0.211 0.000 1.224 319 T CA -0.891 61.113 62.100 -0.159 0.000 1.012 319 T CB 0.956 69.784 68.868 -0.066 0.000 1.221 319 T HN 0.246 nan 8.240 nan 0.000 0.499 320 D N 1.795 122.243 120.400 0.080 0.000 2.487 320 D HA 0.025 4.692 4.640 0.044 0.000 0.243 320 D C 1.427 177.684 176.300 -0.073 0.000 1.154 320 D CA 0.574 54.606 54.000 0.054 0.000 0.876 320 D CB 1.260 42.158 40.800 0.164 0.000 1.161 320 D HN 0.630 nan 8.370 nan 0.000 0.478 321 S N 2.711 118.297 115.700 -0.190 0.000 2.489 321 S HA 0.082 4.578 4.470 0.044 0.000 0.228 321 S C 1.577 176.014 174.600 -0.273 0.000 0.995 321 S CA 0.823 58.849 58.200 -0.291 0.000 0.934 321 S CB 0.170 63.028 63.200 -0.570 0.000 0.771 321 S HN 0.864 nan 8.310 nan 0.000 0.522 322 G N 1.581 110.289 108.800 -0.153 0.000 2.194 322 G HA2 -0.196 3.790 3.960 0.044 0.000 0.236 322 G HA3 -0.196 3.790 3.960 0.044 0.000 0.236 322 G C 0.238 175.199 174.900 0.102 0.000 0.987 322 G CA 0.154 45.268 45.100 0.023 0.000 0.635 322 G HN 1.102 nan 8.290 nan 0.000 0.520 323 H N -1.296 117.828 119.070 0.090 0.000 2.823 323 H HA 0.488 5.069 4.556 0.043 0.000 0.222 323 H C 0.119 175.486 175.328 0.065 0.000 1.414 323 H CA -0.022 56.078 56.048 0.086 0.000 1.289 323 H CB 0.026 29.848 29.762 0.100 0.000 1.970 323 H HN 0.068 nan 8.280 nan 0.000 0.517 324 D N 1.543 121.966 120.400 0.039 0.000 2.837 324 D HA -0.150 4.517 4.640 0.044 0.000 0.230 324 D C -0.112 176.188 176.300 0.000 0.000 1.152 324 D CA 1.887 55.910 54.000 0.038 0.000 0.736 324 D CB -0.686 40.160 40.800 0.077 0.000 1.084 324 D HN 0.841 nan 8.370 nan 0.000 0.429 325 T N -4.607 109.887 114.554 -0.101 0.000 2.841 325 T HA 0.695 5.071 4.350 0.044 0.000 0.296 325 T C -0.211 174.342 174.700 -0.246 0.000 1.166 325 T CA -0.839 61.182 62.100 -0.131 0.000 1.007 325 T CB 2.466 71.287 68.868 -0.078 0.000 1.253 325 T HN -0.124 nan 8.240 nan 0.000 0.511 326 V N 1.739 121.447 119.914 -0.343 0.000 2.459 326 V HA 0.720 4.866 4.120 0.044 0.000 0.295 326 V C 0.234 176.047 176.094 -0.469 0.000 1.029 326 V CA -0.742 61.212 62.300 -0.576 0.000 0.874 326 V CB 1.087 32.345 31.823 -0.942 0.000 0.985 326 V HN 1.020 nan 8.190 nan 0.000 0.438 327 V N 3.191 122.838 119.914 -0.446 0.000 2.815 327 V HA 0.906 5.053 4.120 0.044 0.000 0.314 327 V C -0.491 175.341 176.094 -0.435 0.000 1.064 327 V CA -0.752 61.294 62.300 -0.423 0.000 0.952 327 V CB 1.866 33.585 31.823 -0.173 0.000 1.020 327 V HN 1.045 nan 8.190 nan 0.000 0.439 328 M N 0.741 120.045 119.600 -0.495 0.000 2.694 328 M HA 0.726 5.232 4.480 0.044 0.000 0.276 328 M C -1.972 174.222 176.300 -0.176 0.000 1.167 328 M CA -0.552 54.580 55.300 -0.280 0.000 0.849 328 M CB 2.645 35.097 32.600 -0.247 0.000 1.705 328 M HN 0.723 nan 8.290 nan 0.000 0.504 329 E N 1.564 121.813 120.200 0.081 0.000 2.275 329 E HA 0.670 5.046 4.350 0.044 0.000 0.270 329 E C -1.050 175.700 176.600 0.250 0.000 0.882 329 E CA -1.106 55.389 56.400 0.158 0.000 0.758 329 E CB 3.462 33.288 29.700 0.209 0.000 1.195 329 E HN 0.657 nan 8.360 nan 0.000 0.419 330 V N -0.594 119.418 119.914 0.162 0.000 3.019 330 V HA 0.740 4.887 4.120 0.044 0.000 0.317 330 V C -0.326 175.895 176.094 0.211 0.000 1.094 330 V CA -0.462 61.916 62.300 0.131 0.000 1.000 330 V CB 1.997 33.775 31.823 -0.075 0.000 1.060 330 V HN 0.606 nan 8.190 nan 0.000 0.443 331 T N 3.294 117.988 114.554 0.233 0.000 2.829 331 T HA 0.660 5.036 4.350 0.044 0.000 0.280 331 T C -1.223 173.639 174.700 0.270 0.000 0.999 331 T CA 0.055 62.285 62.100 0.216 0.000 0.983 331 T CB 1.227 70.173 68.868 0.131 0.000 0.968 331 T HN 0.724 nan 8.240 nan 0.000 0.446 332 F N 2.555 122.501 119.950 -0.006 0.000 2.493 332 F HA 0.467 5.020 4.527 0.044 0.000 0.329 332 F C 1.049 176.741 175.800 -0.180 0.000 1.126 332 F CA -0.933 56.922 58.000 -0.243 0.000 0.937 332 F CB 1.844 40.683 39.000 -0.269 0.000 1.146 332 F HN 0.540 nan 8.300 nan 0.000 0.442 333 S N 2.669 117.886 115.700 -0.805 0.000 2.535 333 S HA 0.328 4.825 4.470 0.044 0.000 0.214 333 S C 0.955 175.101 174.600 -0.756 0.000 0.980 333 S CA 0.161 58.012 58.200 -0.582 0.000 0.907 333 S CB -0.383 62.586 63.200 -0.385 0.000 0.790 333 S HN 0.770 nan 8.310 nan 0.000 0.510 334 G N 1.872 109.714 108.800 -1.597 0.000 2.516 334 G HA2 0.418 4.404 3.960 0.044 0.000 0.276 334 G HA3 0.418 4.404 3.960 0.044 0.000 0.276 334 G C -0.105 174.647 174.900 -0.246 0.000 1.390 334 G CA -0.022 44.510 45.100 -0.946 0.000 1.050 334 G HN 0.498 nan 8.290 nan 0.000 0.519 335 T N -0.862 113.730 114.554 0.064 0.000 2.749 335 T HA 0.484 4.861 4.350 0.044 0.000 0.295 335 T C -0.089 174.759 174.700 0.246 0.000 0.936 335 T CA -0.514 61.662 62.100 0.127 0.000 1.060 335 T CB 0.973 69.879 68.868 0.064 0.000 0.904 335 T HN 0.425 nan 8.240 nan 0.000 0.500 336 K N 3.860 124.370 120.400 0.184 0.000 2.098 336 K HA 0.553 4.899 4.320 0.044 0.000 0.261 336 K C -2.184 174.459 176.600 0.072 0.000 0.987 336 K CA -1.860 54.517 56.287 0.150 0.000 0.916 336 K CB 0.648 33.235 32.500 0.145 0.000 1.039 336 K HN 0.514 nan 8.250 nan 0.000 0.455 337 P HA 0.394 nan 4.420 nan 0.000 0.285 337 P C -0.811 176.572 177.300 0.139 0.000 1.285 337 P CA -0.599 62.566 63.100 0.107 0.000 0.854 337 P CB 1.024 32.798 31.700 0.123 0.000 1.180 338 c N -1.790 116.908 118.600 0.163 0.000 3.306 338 c HA 0.672 5.268 4.570 0.044 0.000 0.335 338 c C -0.593 173.491 174.090 -0.011 0.000 1.382 338 c CA -1.052 55.352 56.329 0.124 0.000 1.254 338 c CB 1.159 43.632 42.510 -0.062 0.000 1.555 338 c HN 0.748 nan 8.230 nan 0.000 0.463 339 R N 0.933 121.408 120.500 -0.042 0.000 2.254 339 R HA 0.716 5.083 4.340 0.044 0.000 0.318 339 R C -0.550 175.678 176.300 -0.119 0.000 1.031 339 R CA -0.487 55.513 56.100 -0.166 0.000 0.905 339 R CB 0.388 30.617 30.300 -0.119 0.000 1.050 339 R HN 0.734 nan 8.270 nan 0.000 0.456 340 I N 7.288 127.770 120.570 -0.147 0.000 2.533 340 I HA 0.163 4.360 4.170 0.044 0.000 0.284 340 I C -1.647 174.375 176.117 -0.158 0.000 1.109 340 I CA -1.861 59.348 61.300 -0.152 0.000 1.412 340 I CB 1.031 38.879 38.000 -0.253 0.000 1.396 340 I HN 0.481 nan 8.210 nan 0.000 0.543 341 P HA 0.191 nan 4.420 nan 0.000 0.280 341 P C -0.739 176.480 177.300 -0.134 0.000 1.386 341 P CA -0.072 62.971 63.100 -0.094 0.000 0.899 341 P CB 0.809 32.492 31.700 -0.029 0.000 1.098 342 V N 5.782 125.629 119.914 -0.112 0.000 2.513 342 V HA 0.669 4.815 4.120 0.044 0.000 0.299 342 V C 0.649 176.727 176.094 -0.027 0.000 1.035 342 V CA -0.471 61.775 62.300 -0.090 0.000 0.889 342 V CB 1.770 33.525 31.823 -0.114 0.000 0.988 342 V HN 0.667 nan 8.190 nan 0.000 0.440 343 R N 3.167 123.687 120.500 0.032 0.000 2.728 343 R HA 0.930 5.297 4.340 0.044 0.000 0.274 343 R C -1.615 174.770 176.300 0.141 0.000 1.030 343 R CA -0.681 55.462 56.100 0.071 0.000 0.876 343 R CB 2.010 32.355 30.300 0.074 0.000 1.259 343 R HN 0.955 nan 8.270 nan 0.000 0.468 344 A N 0.638 123.542 122.820 0.140 0.000 2.604 344 A HA 0.671 5.018 4.320 0.044 0.000 0.295 344 A C -1.187 176.493 177.584 0.160 0.000 1.067 344 A CA -0.209 51.919 52.037 0.151 0.000 0.683 344 A CB 1.893 20.932 19.000 0.064 0.000 1.281 344 A HN 1.237 nan 8.150 nan 0.000 0.407 345 V N -1.818 118.204 119.914 0.180 0.000 2.962 345 V HA 0.959 5.106 4.120 0.044 0.000 0.313 345 V C 0.056 176.240 176.094 0.150 0.000 1.099 345 V CA -0.439 61.958 62.300 0.162 0.000 0.971 345 V CB 1.464 33.408 31.823 0.202 0.000 1.028 345 V HN 2.192 nan 8.190 nan 0.000 0.430 346 A N 1.508 124.405 122.820 0.128 0.000 2.269 346 A HA 0.602 4.949 4.320 0.044 0.000 0.302 346 A C 0.028 177.715 177.584 0.171 0.000 1.266 346 A CA -0.425 51.698 52.037 0.143 0.000 0.894 346 A CB -0.714 18.346 19.000 0.100 0.000 1.147 346 A HN 1.179 nan 8.150 nan 0.000 0.537 347 H N 1.515 120.628 119.070 0.071 0.000 3.127 347 H HA 0.103 4.686 4.556 0.045 0.000 0.237 347 H C 1.367 176.729 175.328 0.057 0.000 0.761 347 H CA 1.863 57.951 56.048 0.066 0.000 1.454 347 H CB -0.175 29.622 29.762 0.060 0.000 1.382 347 H HN 1.564 nan 8.280 nan 0.000 0.479 348 G N 2.749 111.559 108.800 0.016 0.000 2.851 348 G HA2 -0.018 3.968 3.960 0.044 0.000 0.272 348 G HA3 -0.018 3.968 3.960 0.044 0.000 0.272 348 G C 0.024 174.947 174.900 0.039 0.000 1.100 348 G CA 0.034 45.150 45.100 0.026 0.000 1.197 348 G HN 0.855 nan 8.290 nan 0.000 0.561 349 S N 0.073 115.791 115.700 0.030 0.000 4.608 349 S HA 0.101 4.598 4.470 0.044 0.000 0.044 349 S C -1.007 173.616 174.600 0.039 0.000 0.861 349 S CA 0.061 58.282 58.200 0.035 0.000 0.880 349 S CB 0.329 63.557 63.200 0.046 0.000 0.479 349 S HN 0.551 nan 8.310 nan 0.000 0.793 350 P HA -0.004 nan 4.420 nan 0.000 0.234 350 P C 0.188 177.496 177.300 0.014 0.000 1.162 350 P CA 0.794 63.913 63.100 0.032 0.000 0.759 350 P CB 0.079 31.784 31.700 0.009 0.000 0.813 351 D N -0.741 119.668 120.400 0.015 0.000 2.389 351 D HA 0.073 4.739 4.640 0.044 0.000 0.206 351 D C 0.384 176.692 176.300 0.014 0.000 1.055 351 D CA 0.334 54.338 54.000 0.006 0.000 0.856 351 D CB 1.031 41.833 40.800 0.003 0.000 0.957 351 D HN 0.085 nan 8.370 nan 0.000 0.509 352 V N 2.350 122.281 119.914 0.027 0.000 2.347 352 V HA 0.162 4.309 4.120 0.044 0.000 0.280 352 V C 0.134 176.253 176.094 0.042 0.000 1.021 352 V CA -1.041 61.277 62.300 0.030 0.000 0.847 352 V CB 1.363 33.204 31.823 0.030 0.000 0.990 352 V HN -0.043 nan 8.190 nan 0.000 0.444 353 N N 4.190 122.910 118.700 0.034 0.000 2.405 353 N HA 0.127 4.894 4.740 0.044 0.000 0.260 353 N C 0.524 176.056 175.510 0.037 0.000 1.152 353 N CA -0.133 52.942 53.050 0.042 0.000 0.948 353 N CB 1.588 40.091 38.487 0.026 0.000 1.111 353 N HN 0.559 nan 8.380 nan 0.000 0.485 354 V N 1.289 121.232 119.914 0.048 0.000 3.621 354 V HA 0.529 4.676 4.120 0.044 0.000 0.285 354 V C 0.704 176.812 176.094 0.024 0.000 1.346 354 V CA -0.239 62.084 62.300 0.037 0.000 1.104 354 V CB -0.771 31.081 31.823 0.049 0.000 0.913 354 V HN 0.606 nan 8.190 nan 0.000 0.432 355 A N 1.434 124.265 122.820 0.019 0.000 2.366 355 A HA 0.787 5.134 4.320 0.044 0.000 0.272 355 A C -0.150 177.421 177.584 -0.020 0.000 1.135 355 A CA -0.264 51.769 52.037 -0.007 0.000 0.804 355 A CB 0.243 19.237 19.000 -0.011 0.000 1.064 355 A HN 0.546 nan 8.150 nan 0.000 0.499 356 M N 3.975 123.555 119.600 -0.033 0.000 2.023 356 M HA 0.292 4.799 4.480 0.044 0.000 0.325 356 M C -0.887 175.380 176.300 -0.055 0.000 0.963 356 M CA 0.065 55.343 55.300 -0.036 0.000 0.928 356 M CB 1.056 33.642 32.600 -0.023 0.000 1.429 356 M HN 0.533 nan 8.290 nan 0.000 0.404 357 L N 3.657 124.841 121.223 -0.064 0.000 2.410 357 L HA 0.143 4.510 4.340 0.044 0.000 0.273 357 L C 1.112 177.935 176.870 -0.078 0.000 1.152 357 L CA -0.357 54.436 54.840 -0.079 0.000 0.855 357 L CB 0.712 42.722 42.059 -0.082 0.000 1.129 357 L HN 0.735 nan 8.230 nan 0.000 0.463 358 I N 0.870 121.398 120.570 -0.070 0.000 2.703 358 I HA -0.045 4.152 4.170 0.044 0.000 0.259 358 I C 1.217 177.303 176.117 -0.052 0.000 1.151 358 I CA 0.817 62.084 61.300 -0.056 0.000 1.470 358 I CB -0.468 37.533 38.000 0.001 0.000 1.112 358 I HN 0.549 nan 8.210 nan 0.000 0.437 359 T N 4.952 119.484 114.554 -0.037 0.000 2.750 359 T HA 0.082 4.458 4.350 0.044 0.000 0.286 359 T C -1.041 173.631 174.700 -0.047 0.000 0.911 359 T CA -0.947 61.144 62.100 -0.014 0.000 1.130 359 T CB 1.019 69.877 68.868 -0.017 0.000 0.873 359 T HN 0.184 nan 8.240 nan 0.000 0.536 360 P HA -0.130 nan 4.420 nan 0.000 0.216 360 P C 0.422 177.689 177.300 -0.054 0.000 1.153 360 P CA 1.293 64.360 63.100 -0.055 0.000 0.858 360 P CB 0.294 31.971 31.700 -0.039 0.000 0.789 361 N N -0.449 118.218 118.700 -0.056 0.000 2.675 361 N HA 0.222 4.988 4.740 0.044 0.000 0.254 361 N C -2.876 172.557 175.510 -0.129 0.000 1.224 361 N CA -2.170 50.821 53.050 -0.098 0.000 0.777 361 N CB 0.784 39.212 38.487 -0.099 0.000 1.256 361 N HN -0.079 nan 8.380 nan 0.000 0.531 362 P HA 0.151 nan 4.420 nan 0.000 0.270 362 P C -0.723 176.469 177.300 -0.180 0.000 1.242 362 P CA 0.159 63.184 63.100 -0.124 0.000 0.768 362 P CB 0.660 32.282 31.700 -0.130 0.000 0.820 363 T N 1.205 115.663 114.554 -0.160 0.000 2.841 363 T HA 0.565 4.941 4.350 0.044 0.000 0.296 363 T C -0.481 174.177 174.700 -0.071 0.000 1.166 363 T CA -0.880 61.100 62.100 -0.201 0.000 1.007 363 T CB 1.318 69.941 68.868 -0.409 0.000 1.253 363 T HN 0.109 nan 8.240 nan 0.000 0.511 364 I N 2.375 122.911 120.570 -0.056 0.000 2.354 364 I HA 0.436 4.633 4.170 0.044 0.000 0.286 364 I C 0.256 176.419 176.117 0.077 0.000 1.007 364 I CA -0.564 60.745 61.300 0.015 0.000 1.167 364 I CB 1.348 39.311 38.000 -0.061 0.000 1.320 364 I HN 0.736 nan 8.210 nan 0.000 0.458 365 E N 4.592 124.859 120.200 0.112 0.000 2.700 365 E HA 0.348 4.725 4.350 0.044 0.000 0.253 365 E C 0.552 177.220 176.600 0.113 0.000 1.175 365 E CA -0.471 56.015 56.400 0.143 0.000 1.010 365 E CB 0.943 30.745 29.700 0.169 0.000 1.284 365 E HN 0.429 nan 8.360 nan 0.000 0.557 366 N N 0.562 119.321 118.700 0.098 0.000 2.290 366 N HA -0.101 4.666 4.740 0.044 0.000 0.179 366 N C 1.260 176.813 175.510 0.072 0.000 1.016 366 N CA 0.497 53.592 53.050 0.075 0.000 0.871 366 N CB 0.067 38.585 38.487 0.052 0.000 0.987 366 N HN 0.413 nan 8.380 nan 0.000 0.431 367 N N 0.600 119.346 118.700 0.077 0.000 2.409 367 N HA 0.004 4.771 4.740 0.044 0.000 0.179 367 N C 0.895 176.441 175.510 0.061 0.000 1.032 367 N CA 1.175 54.263 53.050 0.063 0.000 0.898 367 N CB 0.503 39.027 38.487 0.060 0.000 0.971 367 N HN 0.212 nan 8.380 nan 0.000 0.441 368 G N -1.359 107.486 108.800 0.075 0.000 2.552 368 G HA2 0.445 4.431 3.960 0.044 0.000 0.137 368 G HA3 0.445 4.431 3.960 0.044 0.000 0.137 368 G C -0.397 174.557 174.900 0.089 0.000 1.135 368 G CA 0.331 45.475 45.100 0.074 0.000 1.047 368 G HN 0.716 nan 8.290 nan 0.000 0.501 369 G N -2.123 106.729 108.800 0.086 0.000 2.610 369 G HA2 0.505 4.492 3.960 0.044 0.000 0.304 369 G HA3 0.505 4.492 3.960 0.044 0.000 0.304 369 G C 1.378 176.353 174.900 0.125 0.000 1.309 369 G CA 1.292 46.450 45.100 0.096 0.000 0.906 369 G HN 2.849 nan 8.290 nan 0.000 0.521 370 G N -1.859 107.010 108.800 0.116 0.000 2.176 370 G HA2 0.126 4.113 3.960 0.044 0.000 0.232 370 G HA3 0.126 4.113 3.960 0.044 0.000 0.232 370 G C 0.385 175.363 174.900 0.130 0.000 0.986 370 G CA 0.663 45.835 45.100 0.120 0.000 0.643 370 G HN 1.993 nan 8.290 nan 0.000 0.522 371 F N 1.591 121.544 119.950 0.006 0.000 2.394 371 F HA 0.776 5.328 4.527 0.043 0.000 0.340 371 F C 0.197 175.982 175.800 -0.025 0.000 1.105 371 F CA -1.012 56.987 58.000 -0.002 0.000 1.124 371 F CB 0.654 39.651 39.000 -0.005 0.000 1.145 371 F HN 0.048 nan 8.300 nan 0.000 0.505 372 I N 5.048 125.113 120.570 -0.842 0.000 2.607 372 I HA 0.290 4.487 4.170 0.044 0.000 0.290 372 I C -1.214 174.464 176.117 -0.731 0.000 1.129 372 I CA -0.694 60.274 61.300 -0.553 0.000 1.042 372 I CB 2.215 40.026 38.000 -0.314 0.000 1.242 372 I HN 0.546 nan 8.210 nan 0.000 0.421 373 E N 7.602 127.553 120.200 -0.415 0.000 2.248 373 E HA 0.782 5.159 4.350 0.044 0.000 0.267 373 E C -1.319 175.170 176.600 -0.184 0.000 0.877 373 E CA -0.696 55.532 56.400 -0.286 0.000 0.759 373 E CB 2.070 31.742 29.700 -0.047 0.000 1.182 373 E HN 0.640 nan 8.360 nan 0.000 0.418 374 M N 0.956 120.434 119.600 -0.202 0.000 2.755 374 M HA 0.472 4.979 4.480 0.044 0.000 0.273 374 M C -1.486 174.728 176.300 -0.143 0.000 1.278 374 M CA -0.974 54.234 55.300 -0.154 0.000 0.819 374 M CB 2.233 34.733 32.600 -0.165 0.000 1.694 374 M HN 0.243 nan 8.290 nan 0.000 0.460 375 Q N 0.965 120.710 119.800 -0.092 0.000 2.342 375 Q HA 0.841 5.208 4.340 0.044 0.000 0.267 375 Q C -1.656 174.314 176.000 -0.050 0.000 1.038 375 Q CA -0.811 54.956 55.803 -0.060 0.000 0.832 375 Q CB 3.136 31.861 28.738 -0.021 0.000 1.323 375 Q HN 0.639 nan 8.270 nan 0.000 0.448 376 L N 1.956 123.166 121.223 -0.021 0.000 2.393 376 L HA 0.582 4.949 4.340 0.044 0.000 0.260 376 L C -2.408 174.482 176.870 0.033 0.000 1.002 376 L CA -2.360 52.489 54.840 0.016 0.000 0.818 376 L CB 2.201 44.290 42.059 0.050 0.000 1.369 376 L HN 0.401 nan 8.230 nan 0.000 0.412 377 P HA 0.125 nan 4.420 nan 0.000 0.269 377 P C -2.553 174.739 177.300 -0.014 0.000 1.215 377 P CA -0.866 62.242 63.100 0.014 0.000 0.780 377 P CB -0.189 31.525 31.700 0.023 0.000 0.898 378 P HA 0.242 nan 4.420 nan 0.000 0.272 378 P C 0.368 177.576 177.300 -0.152 0.000 1.223 378 P CA 0.583 63.600 63.100 -0.138 0.000 0.784 378 P CB 0.515 32.147 31.700 -0.112 0.000 0.923 379 G N 1.720 110.316 108.800 -0.339 0.000 2.428 379 G HA2 -0.108 3.878 3.960 0.044 0.000 0.202 379 G HA3 -0.108 3.878 3.960 0.044 0.000 0.202 379 G C -1.520 173.333 174.900 -0.078 0.000 1.247 379 G CA -0.640 44.371 45.100 -0.147 0.000 1.020 379 G HN 0.506 nan 8.290 nan 0.000 0.529 380 D N 2.021 122.473 120.400 0.086 0.000 2.277 380 D HA 0.509 5.176 4.640 0.044 0.000 0.249 380 D C 0.095 176.445 176.300 0.083 0.000 1.134 380 D CA 0.059 54.078 54.000 0.032 0.000 0.863 380 D CB 0.759 41.423 40.800 -0.226 0.000 1.143 380 D HN 0.421 nan 8.370 nan 0.000 0.458 381 N N 1.569 120.347 118.700 0.131 0.000 2.455 381 N HA 0.525 5.292 4.740 0.044 0.000 0.278 381 N C -0.655 174.982 175.510 0.212 0.000 1.291 381 N CA -0.554 52.618 53.050 0.204 0.000 0.780 381 N CB 2.253 40.857 38.487 0.195 0.000 1.520 381 N HN 0.254 nan 8.380 nan 0.000 0.486 382 I N 1.603 122.253 120.570 0.134 0.000 2.478 382 I HA 0.410 4.607 4.170 0.044 0.000 0.287 382 I C -0.286 175.702 176.117 -0.215 0.000 1.042 382 I CA -0.552 60.718 61.300 -0.051 0.000 1.067 382 I CB 1.788 39.691 38.000 -0.161 0.000 1.233 382 I HN 0.270 nan 8.210 nan 0.000 0.431 383 I N 5.871 126.351 120.570 -0.151 0.000 2.440 383 I HA 0.256 4.452 4.170 0.044 0.000 0.294 383 I C -1.089 174.921 176.117 -0.178 0.000 0.995 383 I CA -0.474 60.777 61.300 -0.082 0.000 1.306 383 I CB 0.812 38.829 38.000 0.027 0.000 1.407 383 I HN 0.393 nan 8.210 nan 0.000 0.501 384 Y N 4.423 124.790 120.300 0.113 0.000 2.326 384 Y HA 0.377 4.954 4.550 0.046 0.000 0.329 384 Y C -0.290 175.580 175.900 -0.050 0.000 0.973 384 Y CA -0.804 57.332 58.100 0.060 0.000 1.162 384 Y CB 1.811 40.292 38.460 0.034 0.000 1.147 384 Y HN 0.138 nan 8.280 nan 0.000 0.456 385 V N 4.515 124.417 119.914 -0.019 0.000 2.240 385 V HA 0.605 4.752 4.120 0.044 0.000 0.265 385 V C 0.749 176.684 176.094 -0.265 0.000 1.073 385 V CA 0.228 62.336 62.300 -0.319 0.000 0.857 385 V CB 0.128 31.541 31.823 -0.682 0.000 1.114 385 V HN 1.119 nan 8.190 nan 0.000 0.469 386 G N 4.660 113.404 108.800 -0.094 0.000 2.523 386 G HA2 -0.255 3.732 3.960 0.044 0.000 0.271 386 G HA3 -0.255 3.732 3.960 0.044 0.000 0.271 386 G C 0.593 175.537 174.900 0.074 0.000 1.146 386 G CA 0.522 45.648 45.100 0.044 0.000 0.961 386 G HN 0.535 nan 8.290 nan 0.000 0.549 387 E N -0.006 120.260 120.200 0.110 0.000 2.447 387 E HA 0.202 4.579 4.350 0.044 0.000 0.195 387 E C 0.988 177.685 176.600 0.161 0.000 1.028 387 E CA -0.232 56.234 56.400 0.110 0.000 0.876 387 E CB 0.285 30.033 29.700 0.080 0.000 0.885 387 E HN 0.348 nan 8.360 nan 0.000 0.500 388 L N 2.019 123.300 121.223 0.096 0.000 2.462 388 L HA 0.042 4.409 4.340 0.044 0.000 0.272 388 L C 0.040 176.996 176.870 0.145 0.000 1.166 388 L CA 0.234 55.083 54.840 0.015 0.000 0.880 388 L CB 0.672 42.567 42.059 -0.273 0.000 1.142 388 L HN -0.095 nan 8.230 nan 0.000 0.473 389 S N 4.174 120.038 115.700 0.274 0.000 2.745 389 S HA 0.748 5.244 4.470 0.044 0.000 0.306 389 S C -0.827 174.069 174.600 0.492 0.000 1.137 389 S CA -0.645 57.720 58.200 0.276 0.000 0.900 389 S CB 1.726 65.009 63.200 0.139 0.000 1.176 389 S HN 0.927 nan 8.310 nan 0.000 0.520 390 H N 0.106 119.260 119.070 0.140 0.000 3.120 390 H HA 0.216 4.799 4.556 0.044 0.000 0.314 390 H C -1.603 173.726 175.328 0.003 0.000 1.151 390 H CA -0.244 55.854 56.048 0.083 0.000 1.404 390 H CB 1.364 31.090 29.762 -0.060 0.000 2.031 390 H HN 0.868 nan 8.280 nan 0.000 0.513 391 Q N 2.588 122.451 119.800 0.105 0.000 2.354 391 Q HA 0.190 4.556 4.340 0.044 0.000 0.244 391 Q C -0.419 175.794 176.000 0.356 0.000 0.969 391 Q CA -0.182 55.725 55.803 0.172 0.000 0.885 391 Q CB 2.106 30.876 28.738 0.054 0.000 1.241 391 Q HN 0.493 nan 8.270 nan 0.000 0.461 392 W N 3.481 124.816 121.300 0.058 0.000 3.405 392 W HA 0.323 5.009 4.660 0.042 0.000 0.329 392 W C -2.440 174.115 176.519 0.060 0.000 1.142 392 W CA -0.817 56.549 57.345 0.035 0.000 1.235 392 W CB 1.096 30.532 29.460 -0.040 0.000 1.341 392 W HN 0.607 nan 8.180 nan 0.000 0.481 393 F N 6.059 125.398 119.950 -1.019 0.000 2.405 393 F HA 0.351 4.903 4.527 0.041 0.000 0.355 393 F C -0.216 175.001 175.800 -0.971 0.000 1.121 393 F CA -0.281 57.259 58.000 -0.766 0.000 1.112 393 F CB 1.334 40.008 39.000 -0.544 0.000 1.126 393 F HN 0.329 nan 8.300 nan 0.000 0.481 394 Q N 6.503 125.626 119.800 -1.129 0.000 2.340 394 Q HA 0.256 4.622 4.340 0.044 0.000 0.259 394 Q C -0.917 174.518 176.000 -0.941 0.000 0.964 394 Q CA -0.669 54.747 55.803 -0.644 0.000 0.900 394 Q CB 0.929 29.584 28.738 -0.137 0.000 1.228 394 Q HN 0.674 nan 8.270 nan 0.000 0.449 395 K N 1.699 121.735 120.400 -0.606 0.000 2.258 395 K HA 0.596 4.942 4.320 0.044 0.000 0.264 395 K C 0.378 176.855 176.600 -0.206 0.000 1.007 395 K CA -0.387 55.674 56.287 -0.375 0.000 0.941 395 K CB 0.586 33.014 32.500 -0.121 0.000 0.966 395 K HN 0.581 nan 8.250 nan 0.000 0.480 396 G N 1.064 109.791 108.800 -0.123 0.000 2.621 396 G HA2 0.131 4.118 3.960 0.044 0.000 0.271 396 G HA3 0.131 4.118 3.960 0.044 0.000 0.271 396 G C -0.725 174.157 174.900 -0.030 0.000 1.236 396 G CA -0.943 44.118 45.100 -0.064 0.000 0.958 396 G HN 0.618 nan 8.290 nan 0.000 0.512 397 S N -1.015 114.679 115.700 -0.010 0.000 2.580 397 S HA 0.534 5.030 4.470 0.044 0.000 0.274 397 S C 0.258 174.859 174.600 0.001 0.000 1.329 397 S CA -0.222 57.982 58.200 0.008 0.000 1.036 397 S CB 1.350 64.564 63.200 0.025 0.000 0.919 397 S HN 0.818 nan 8.310 nan 0.000 0.515 398 S N 0.676 116.377 115.700 0.001 0.000 2.570 398 S HA 0.456 4.953 4.470 0.044 0.000 0.270 398 S C 0.283 174.858 174.600 -0.041 0.000 1.149 398 S CA -0.862 57.325 58.200 -0.022 0.000 0.837 398 S CB 0.745 63.931 63.200 -0.023 0.000 1.124 398 S HN 0.719 nan 8.310 nan 0.000 0.465 399 I N 0.719 121.235 120.570 -0.090 0.000 3.883 399 I HA 0.670 4.867 4.170 0.044 0.000 0.326 399 I C 0.827 176.879 176.117 -0.108 0.000 1.283 399 I CA 0.232 61.446 61.300 -0.143 0.000 1.161 399 I CB -0.292 37.513 38.000 -0.324 0.000 1.012 399 I HN 0.906 nan 8.210 nan 0.000 0.421 400 G N 1.329 110.045 108.800 -0.140 0.000 2.354 400 G HA2 0.016 4.003 3.960 0.044 0.000 0.582 400 G HA3 0.016 4.003 3.960 0.044 0.000 0.582 400 G C -0.818 174.058 174.900 -0.040 0.000 1.316 400 G CA -0.995 43.902 45.100 -0.337 0.000 0.995 400 G HN 0.279 nan 8.290 nan 0.000 0.573 401 R N 0.000 120.510 120.500 0.017 0.000 2.786 401 R HA 0.000 4.367 4.340 0.044 0.000 0.208 401 R CA 0.000 56.200 56.100 0.166 0.000 0.921 401 R CB 0.000 30.354 30.300 0.090 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535