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 1m3d_1_H DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.161 175.328 -0.279 0.000 0.993 4 H CA 0.000 55.920 56.048 -0.213 0.000 1.023 4 H CB 0.000 29.658 29.762 -0.174 0.000 1.292 5 G N 2.265 110.864 108.800 -0.335 0.000 2.702 5 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 5 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 5 G C -1.378 173.272 174.900 -0.417 0.000 1.446 5 G CA -0.416 44.532 45.100 -0.253 0.000 0.983 5 G HN 0.177 nan 8.290 nan 0.000 0.520 6 F N 1.910 121.890 119.950 0.049 0.000 2.444 6 F HA 0.492 5.019 4.527 0.000 0.000 0.342 6 F C 0.071 175.893 175.800 0.037 0.000 1.121 6 F CA -1.111 56.913 58.000 0.040 0.000 0.997 6 F CB 1.948 40.962 39.000 0.023 0.000 1.130 6 F HN 0.100 nan 8.300 nan 0.000 0.454 7 L N 3.505 124.840 121.223 0.187 0.000 2.397 7 L HA 0.519 4.859 4.340 0.000 0.000 0.271 7 L C -0.169 176.780 176.870 0.131 0.000 1.148 7 L CA -0.276 54.638 54.840 0.124 0.000 0.825 7 L CB 1.165 43.280 42.059 0.093 0.000 1.117 7 L HN 0.494 nan 8.230 nan 0.000 0.456 8 V N 2.593 122.569 119.914 0.102 0.000 2.686 8 V HA 0.629 4.750 4.120 0.000 0.000 0.306 8 V C -0.499 175.657 176.094 0.104 0.000 1.065 8 V CA -0.146 62.230 62.300 0.127 0.000 0.894 8 V CB 2.375 34.283 31.823 0.142 0.000 1.004 8 V HN 0.856 nan 8.190 nan 0.000 0.424 9 T N 7.138 121.772 114.554 0.133 0.000 2.855 9 T HA 0.621 4.971 4.350 0.000 0.000 0.281 9 T C -0.541 174.191 174.700 0.053 0.000 1.007 9 T CA -0.435 61.678 62.100 0.022 0.000 1.009 9 T CB 1.353 70.219 68.868 -0.004 0.000 0.983 9 T HN 0.793 nan 8.240 nan 0.000 0.455 10 R N 1.238 121.628 120.500 -0.182 0.000 2.686 10 R HA 0.418 4.759 4.340 0.000 0.000 0.286 10 R C -1.244 174.777 176.300 -0.465 0.000 0.969 10 R CA -0.699 55.212 56.100 -0.314 0.000 0.898 10 R CB 1.010 31.112 30.300 -0.329 0.000 1.183 10 R HN 0.685 nan 8.270 nan 0.000 0.456 11 H N 1.529 120.516 119.070 -0.138 0.000 2.505 11 H HA 0.133 4.689 4.556 0.000 0.000 0.338 11 H C 0.543 175.816 175.328 -0.091 0.000 1.057 11 H CA -0.224 55.797 56.048 -0.046 0.000 1.202 11 H CB 2.419 32.200 29.762 0.032 0.000 1.466 11 H HN 0.794 nan 8.280 nan 0.000 0.499 12 S N 2.118 117.845 115.700 0.046 0.000 2.436 12 S HA -0.120 4.350 4.470 0.000 0.000 0.228 12 S C 0.737 175.356 174.600 0.032 0.000 1.014 12 S CA 0.466 58.667 58.200 0.001 0.000 0.950 12 S CB 0.093 63.288 63.200 -0.008 0.000 0.784 12 S HN 0.767 nan 8.310 nan 0.000 0.504 13 Q N 0.975 120.826 119.800 0.085 0.000 2.494 13 Q HA -0.157 4.183 4.340 0.000 0.000 0.266 13 Q C 0.091 176.119 176.000 0.048 0.000 1.053 13 Q CA 0.999 56.849 55.803 0.077 0.000 1.029 13 Q CB -2.546 26.223 28.738 0.053 0.000 1.423 13 Q HN 0.937 nan 8.270 nan 0.000 0.516 14 T N -6.406 108.169 114.554 0.036 0.000 2.754 14 T HA 0.447 4.798 4.350 0.000 0.000 0.296 14 T C 0.923 175.623 174.700 0.000 0.000 1.205 14 T CA -0.166 61.937 62.100 0.005 0.000 1.009 14 T CB 1.421 70.280 68.868 -0.015 0.000 1.368 14 T HN 0.107 nan 8.240 nan 0.000 0.509 15 T N -1.681 112.857 114.554 -0.027 0.000 3.118 15 T HA 0.159 4.509 4.350 0.000 0.000 0.260 15 T C 0.053 174.721 174.700 -0.054 0.000 1.139 15 T CA 0.241 62.320 62.100 -0.036 0.000 1.085 15 T CB -0.449 68.387 68.868 -0.053 0.000 0.934 15 T HN 0.596 nan 8.240 nan 0.000 0.518 16 D N 2.379 122.746 120.400 -0.054 0.000 2.225 16 D HA 0.258 4.898 4.640 0.000 0.000 0.249 16 D C -0.438 175.809 176.300 -0.088 0.000 1.052 16 D CA -0.427 53.527 54.000 -0.076 0.000 0.909 16 D CB 1.087 41.850 40.800 -0.063 0.000 1.186 16 D HN 0.236 nan 8.370 nan 0.000 0.431 17 D N 1.814 122.125 120.400 -0.148 0.000 2.424 17 D HA 0.160 4.800 4.640 0.000 0.000 0.244 17 D C -2.037 174.216 176.300 -0.079 0.000 1.134 17 D CA -0.775 53.120 54.000 -0.174 0.000 0.881 17 D CB 0.599 41.078 40.800 -0.536 0.000 1.191 17 D HN 0.010 nan 8.370 nan 0.000 0.445 18 P HA 0.105 nan 4.420 nan 0.000 0.274 18 P C -0.384 176.940 177.300 0.040 0.000 1.231 18 P CA -0.492 62.598 63.100 -0.016 0.000 0.790 18 P CB 0.694 32.355 31.700 -0.065 0.000 0.951 19 Q N 0.623 120.431 119.800 0.013 0.000 2.256 19 Q HA 0.241 4.581 4.340 0.000 0.000 0.254 19 Q C -0.376 175.648 176.000 0.040 0.000 0.916 19 Q CA -0.299 55.531 55.803 0.045 0.000 0.932 19 Q CB 0.959 29.715 28.738 0.030 0.000 1.207 19 Q HN 0.466 nan 8.270 nan 0.000 0.426 20 c N 5.202 123.833 118.600 0.052 0.000 2.642 20 c HA 0.173 4.743 4.570 0.000 0.000 0.420 20 c C -1.388 172.753 174.090 0.086 0.000 1.349 20 c CA -0.728 55.634 56.329 0.054 0.000 1.821 20 c CB -0.535 41.993 42.510 0.030 0.000 2.637 20 c HN 0.619 nan 8.230 nan 0.000 0.605 21 P HA 0.142 nan 4.420 nan 0.000 0.270 21 P C -2.466 174.896 177.300 0.104 0.000 1.223 21 P CA -0.879 62.315 63.100 0.156 0.000 0.785 21 P CB -0.308 31.545 31.700 0.254 0.000 0.923 22 P HA -0.024 nan 4.420 nan 0.000 0.265 22 P C 0.885 178.218 177.300 0.055 0.000 1.193 22 P CA 1.056 64.193 63.100 0.061 0.000 0.765 22 P CB 0.035 31.767 31.700 0.054 0.000 0.823 23 G N 1.704 110.531 108.800 0.044 0.000 2.213 23 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 23 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 23 G C 0.209 175.135 174.900 0.044 0.000 0.992 23 G CA 0.301 45.424 45.100 0.037 0.000 0.632 23 G HN 0.931 nan 8.290 nan 0.000 0.511 24 T N -1.284 113.301 114.554 0.052 0.000 2.912 24 T HA 0.713 5.064 4.350 0.000 0.000 0.288 24 T C -0.378 174.346 174.700 0.039 0.000 1.030 24 T CA 0.036 62.169 62.100 0.053 0.000 1.020 24 T CB 2.335 71.244 68.868 0.070 0.000 1.056 24 T HN 0.906 nan 8.240 nan 0.000 0.480 25 K N 1.613 122.030 120.400 0.028 0.000 2.207 25 K HA 0.656 4.977 4.320 0.000 0.000 0.255 25 K C -0.673 175.921 176.600 -0.009 0.000 0.941 25 K CA -1.103 55.192 56.287 0.015 0.000 0.825 25 K CB 1.621 34.131 32.500 0.016 0.000 1.119 25 K HN 0.523 nan 8.250 nan 0.000 0.430 26 I N 3.488 124.044 120.570 -0.024 0.000 2.692 26 I HA -0.018 4.152 4.170 0.000 0.000 0.284 26 I C 0.129 176.203 176.117 -0.072 0.000 1.159 26 I CA -0.229 61.020 61.300 -0.086 0.000 1.423 26 I CB 0.380 38.328 38.000 -0.086 0.000 1.380 26 I HN 0.876 nan 8.210 nan 0.000 0.580 27 L N 6.413 127.563 121.223 -0.123 0.000 2.588 27 L HA 0.286 4.626 4.340 0.000 0.000 0.194 27 L C -0.802 176.109 176.870 0.067 0.000 1.070 27 L CA -0.282 54.550 54.840 -0.013 0.000 0.852 27 L CB 0.004 42.072 42.059 0.015 0.000 1.199 27 L HN 0.732 nan 8.230 nan 0.000 0.486 28 Y N -2.407 117.799 120.300 -0.156 0.000 2.662 28 Y HA 0.546 5.097 4.550 0.000 0.000 0.334 28 Y C -1.209 174.535 175.900 -0.260 0.000 1.185 28 Y CA -1.565 56.451 58.100 -0.139 0.000 1.074 28 Y CB 0.536 38.980 38.460 -0.026 0.000 1.330 28 Y HN -0.054 nan 8.280 nan 0.000 0.458 29 H N 0.449 119.632 119.070 0.189 0.000 2.651 29 H HA 0.907 5.463 4.556 0.000 0.000 0.353 29 H C 0.193 175.631 175.328 0.183 0.000 1.178 29 H CA -0.085 55.998 56.048 0.058 0.000 1.224 29 H CB 2.120 31.877 29.762 -0.009 0.000 1.702 29 H HN 1.106 nan 8.280 nan 0.000 0.550 30 G N -0.344 108.571 108.800 0.192 0.000 2.570 30 G HA2 0.259 4.220 3.960 0.000 0.000 0.310 30 G HA3 0.259 4.220 3.960 0.000 0.000 0.310 30 G C -1.963 172.921 174.900 -0.027 0.000 1.266 30 G CA -0.749 44.433 45.100 0.137 0.000 0.825 30 G HN 0.410 nan 8.290 nan 0.000 0.483 31 Y N 0.465 120.989 120.300 0.373 0.000 2.387 31 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 31 Y C 0.691 176.961 175.900 0.616 0.000 1.067 31 Y CA -0.533 57.825 58.100 0.429 0.000 1.114 31 Y CB 2.259 40.946 38.460 0.378 0.000 1.208 31 Y HN 0.272 nan 8.280 nan 0.000 0.458 32 S N 3.771 119.919 115.700 0.748 0.000 2.423 32 S HA 0.183 4.653 4.470 0.000 0.000 0.302 32 S C -0.586 174.359 174.600 0.575 0.000 1.143 32 S CA -0.454 58.131 58.200 0.641 0.000 1.080 32 S CB -0.320 63.179 63.200 0.498 0.000 1.081 32 S HN 0.430 nan 8.310 nan 0.000 0.522 33 L N 5.170 126.544 121.223 0.252 0.000 2.281 33 L HA 0.377 4.717 4.340 0.000 0.000 0.285 33 L C 0.579 177.359 176.870 -0.151 0.000 1.074 33 L CA -0.080 54.562 54.840 -0.330 0.000 0.817 33 L CB 0.769 42.531 42.059 -0.494 0.000 1.168 33 L HN 0.555 nan 8.230 nan 0.000 0.434 34 L N 6.248 127.376 121.223 -0.159 0.000 2.121 34 L HA 0.279 4.619 4.340 0.000 0.000 0.200 34 L C -0.368 176.529 176.870 0.046 0.000 1.077 34 L CA 1.134 55.943 54.840 -0.052 0.000 0.766 34 L CB -0.193 41.824 42.059 -0.071 0.000 0.931 34 L HN 0.774 nan 8.230 nan 0.000 0.452 35 Y N -2.719 117.452 120.300 -0.214 0.000 2.779 35 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 35 Y C -1.085 174.815 175.900 0.000 0.000 1.252 35 Y CA -1.603 56.408 58.100 -0.149 0.000 1.072 35 Y CB 0.164 38.546 38.460 -0.130 0.000 1.343 35 Y HN -0.065 nan 8.280 nan 0.000 0.450 36 V N -0.477 119.457 119.914 0.034 0.000 3.074 36 V HA 0.795 4.916 4.120 0.000 0.000 0.314 36 V C -1.193 174.977 176.094 0.126 0.000 1.117 36 V CA -0.934 61.386 62.300 0.034 0.000 1.014 36 V CB 1.869 33.641 31.823 -0.086 0.000 1.057 36 V HN 1.061 nan 8.190 nan 0.000 0.438 37 Q N 0.581 120.519 119.800 0.230 0.000 2.294 37 Q HA 0.673 5.013 4.340 0.000 0.000 0.264 37 Q C -0.646 175.556 176.000 0.337 0.000 0.992 37 Q CA -0.219 55.745 55.803 0.268 0.000 0.747 37 Q CB 1.624 30.544 28.738 0.302 0.000 1.262 37 Q HN 1.357 nan 8.270 nan 0.000 0.452 38 G N 2.770 111.666 108.800 0.161 0.000 2.530 38 G HA2 0.289 4.249 3.960 0.000 0.000 0.316 38 G HA3 0.289 4.249 3.960 0.000 0.000 0.316 38 G C -0.265 174.676 174.900 0.067 0.000 1.298 38 G CA -0.523 44.686 45.100 0.182 0.000 0.948 38 G HN 0.956 nan 8.290 nan 0.000 0.486 39 N N 2.006 120.723 118.700 0.029 0.000 2.727 39 N HA -0.230 4.510 4.740 0.000 0.000 0.249 39 N C 0.513 176.029 175.510 0.010 0.000 1.048 39 N CA 0.915 53.931 53.050 -0.056 0.000 0.714 39 N CB -0.423 37.972 38.487 -0.154 0.000 0.959 39 N HN 0.925 nan 8.380 nan 0.000 0.544 40 E N -2.928 117.324 120.200 0.085 0.000 3.496 40 E HA -0.278 4.072 4.350 0.000 0.000 0.300 40 E C 0.054 176.688 176.600 0.057 0.000 0.877 40 E CA 0.965 57.417 56.400 0.087 0.000 1.050 40 E CB -0.995 28.738 29.700 0.054 0.000 1.532 40 E HN 0.627 nan 8.360 nan 0.000 0.447 41 R N 0.749 121.281 120.500 0.053 0.000 2.437 41 R HA 0.619 4.959 4.340 0.000 0.000 0.310 41 R C -0.559 175.785 176.300 0.073 0.000 0.955 41 R CA 0.171 56.292 56.100 0.034 0.000 0.851 41 R CB 1.265 31.564 30.300 -0.002 0.000 1.161 41 R HN 0.091 nan 8.270 nan 0.000 0.446 42 A N 2.867 125.736 122.820 0.083 0.000 2.316 42 A HA 0.312 4.632 4.320 0.000 0.000 0.284 42 A C -1.092 176.584 177.584 0.153 0.000 1.115 42 A CA -0.242 51.895 52.037 0.167 0.000 0.812 42 A CB 0.611 19.694 19.000 0.139 0.000 1.064 42 A HN 0.852 nan 8.150 nan 0.000 0.489 43 H N 0.319 119.436 119.070 0.078 0.000 3.096 43 H HA 0.544 5.100 4.556 0.000 0.000 0.335 43 H C -0.031 175.327 175.328 0.050 0.000 0.990 43 H CA 0.233 56.281 56.048 0.000 0.000 1.393 43 H CB 0.844 30.574 29.762 -0.054 0.000 1.742 43 H HN 0.883 nan 8.280 nan 0.000 0.501 44 G N 2.497 111.066 108.800 -0.385 0.000 2.488 44 G HA2 0.455 4.415 3.960 0.000 0.000 0.318 44 G HA3 0.455 4.415 3.960 0.000 0.000 0.318 44 G C -1.081 173.563 174.900 -0.428 0.000 1.188 44 G CA -0.718 44.200 45.100 -0.303 0.000 0.944 44 G HN 0.536 nan 8.290 nan 0.000 0.495 45 Q N 0.871 120.548 119.800 -0.206 0.000 2.327 45 Q HA 0.164 4.504 4.340 0.000 0.000 0.270 45 Q C -0.842 175.139 176.000 -0.031 0.000 1.022 45 Q CA -0.602 55.131 55.803 -0.116 0.000 0.773 45 Q CB 2.095 30.800 28.738 -0.054 0.000 1.251 45 Q HN 0.752 nan 8.270 nan 0.000 0.457 46 D N 3.254 123.648 120.400 -0.011 0.000 2.531 46 D HA -0.065 4.575 4.640 0.000 0.000 0.239 46 D C 0.956 177.322 176.300 0.110 0.000 1.144 46 D CA 0.200 54.219 54.000 0.031 0.000 0.869 46 D CB 0.927 41.748 40.800 0.035 0.000 1.160 46 D HN 0.577 nan 8.370 nan 0.000 0.484 47 L N 3.512 124.819 121.223 0.140 0.000 2.447 47 L HA -0.109 4.231 4.340 0.000 0.000 0.225 47 L C 2.278 179.372 176.870 0.374 0.000 1.148 47 L CA 1.056 56.050 54.840 0.257 0.000 0.808 47 L CB -0.208 41.955 42.059 0.174 0.000 0.928 47 L HN 0.515 nan 8.230 nan 0.000 0.448 48 G N -0.964 107.990 108.800 0.257 0.000 2.939 48 G HA2 -0.025 3.935 3.960 0.000 0.000 0.210 48 G HA3 -0.025 3.935 3.960 0.000 0.000 0.210 48 G C 0.726 175.739 174.900 0.188 0.000 1.160 48 G CA 0.538 45.785 45.100 0.244 0.000 0.770 48 G HN 0.377 nan 8.290 nan 0.000 0.543 49 T N -3.540 111.116 114.554 0.171 0.000 2.945 49 T HA 0.623 4.974 4.350 0.000 0.000 0.286 49 T C 1.451 176.237 174.700 0.143 0.000 1.025 49 T CA 0.156 62.339 62.100 0.138 0.000 1.039 49 T CB 1.989 70.925 68.868 0.114 0.000 1.068 49 T HN 0.103 nan 8.240 nan 0.000 0.497 50 A N 0.890 123.788 122.820 0.129 0.000 2.125 50 A HA 0.220 4.540 4.320 0.000 0.000 0.219 50 A C 2.271 179.977 177.584 0.204 0.000 1.156 50 A CA 1.340 53.468 52.037 0.150 0.000 0.671 50 A CB -1.411 17.695 19.000 0.176 0.000 0.794 50 A HN 1.127 nan 8.150 nan 0.000 0.459 51 G N -0.023 108.875 108.800 0.164 0.000 2.509 51 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 51 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 51 G C 1.564 176.555 174.900 0.151 0.000 1.124 51 G CA 1.251 46.439 45.100 0.147 0.000 0.776 51 G HN 0.833 nan 8.290 nan 0.000 0.547 52 S N -1.901 113.910 115.700 0.185 0.000 2.631 52 S HA 0.185 4.655 4.470 0.000 0.000 0.217 52 S C 0.542 175.345 174.600 0.337 0.000 0.958 52 S CA -0.329 58.004 58.200 0.222 0.000 0.920 52 S CB -0.214 63.151 63.200 0.276 0.000 0.776 52 S HN 0.158 nan 8.310 nan 0.000 0.517 53 c N 2.410 121.198 118.600 0.314 0.000 2.335 53 c HA 0.704 5.274 4.570 0.000 0.000 0.318 53 c C -0.846 173.520 174.090 0.460 0.000 1.150 53 c CA -0.988 55.561 56.329 0.367 0.000 1.466 53 c CB -1.040 41.587 42.510 0.195 0.000 2.024 53 c HN 0.506 nan 8.230 nan 0.000 0.429 54 L N 5.980 127.501 121.223 0.498 0.000 2.307 54 L HA 0.542 4.882 4.340 0.000 0.000 0.282 54 L C 1.498 178.657 176.870 0.482 0.000 1.051 54 L CA 0.236 55.352 54.840 0.459 0.000 0.804 54 L CB 1.000 43.361 42.059 0.502 0.000 1.197 54 L HN 0.618 nan 8.230 nan 0.000 0.431 55 R N 1.183 121.863 120.500 0.301 0.000 2.120 55 R HA -0.022 4.318 4.340 0.000 0.000 0.234 55 R C -0.155 176.367 176.300 0.370 0.000 1.123 55 R CA 1.128 57.379 56.100 0.251 0.000 0.975 55 R CB -0.057 30.275 30.300 0.054 0.000 0.866 55 R HN 0.459 nan 8.270 nan 0.000 0.446 56 K N 0.501 121.111 120.400 0.350 0.000 2.324 56 K HA 0.209 4.529 4.320 0.000 0.000 0.253 56 K C -1.272 175.463 176.600 0.225 0.000 0.932 56 K CA -0.761 55.701 56.287 0.291 0.000 0.799 56 K CB 1.970 34.559 32.500 0.149 0.000 1.154 56 K HN -0.162 nan 8.250 nan 0.000 0.425 57 F N 1.378 121.164 119.950 -0.273 0.000 2.379 57 F HA 0.499 5.026 4.527 0.000 0.000 0.332 57 F C -0.161 175.421 175.800 -0.364 0.000 1.096 57 F CA 0.097 57.693 58.000 -0.673 0.000 1.105 57 F CB 1.519 39.614 39.000 -1.509 0.000 1.189 57 F HN 0.457 nan 8.300 nan 0.000 0.515 58 S N 2.015 116.737 115.700 -1.630 0.000 2.558 58 S HA 0.227 4.697 4.470 0.000 0.000 0.277 58 S C 0.291 174.285 174.600 -1.011 0.000 1.143 58 S CA -0.080 57.516 58.200 -1.007 0.000 0.865 58 S CB 0.948 63.973 63.200 -0.291 0.000 1.102 58 S HN 0.945 nan 8.310 nan 0.000 0.454 59 T N 0.828 115.029 114.554 -0.588 0.000 3.035 59 T HA 0.137 4.487 4.350 0.000 0.000 0.268 59 T C 0.618 175.224 174.700 -0.157 0.000 1.109 59 T CA 0.828 62.770 62.100 -0.264 0.000 1.119 59 T CB -0.230 68.553 68.868 -0.142 0.000 0.900 59 T HN 0.436 nan 8.240 nan 0.000 0.503 60 M N 2.555 122.046 119.600 -0.182 0.000 2.073 60 M HA 0.382 4.862 4.480 0.000 0.000 0.218 60 M C -2.653 173.595 176.300 -0.086 0.000 0.949 60 M CA -3.027 52.123 55.300 -0.250 0.000 0.722 60 M CB 1.862 34.236 32.600 -0.378 0.000 1.762 60 M HN -0.222 nan 8.290 nan 0.000 0.348 61 P HA 0.122 nan 4.420 nan 0.000 0.249 61 P C -0.629 176.829 177.300 0.263 0.000 1.241 61 P CA 0.512 63.713 63.100 0.168 0.000 0.781 61 P CB -0.498 31.369 31.700 0.278 0.000 1.088 62 F N -0.410 119.659 119.950 0.198 0.000 2.685 62 F HA 0.711 5.238 4.527 0.000 0.000 0.315 62 F C -1.393 174.578 175.800 0.285 0.000 1.126 62 F CA -1.903 56.207 58.000 0.185 0.000 0.950 62 F CB 0.446 39.539 39.000 0.155 0.000 1.360 62 F HN -0.275 nan 8.300 nan 0.000 0.469 63 L N 0.252 121.730 121.223 0.425 0.000 2.322 63 L HA 0.933 5.273 4.340 0.000 0.000 0.252 63 L C -1.208 175.902 176.870 0.400 0.000 1.055 63 L CA -1.470 53.562 54.840 0.320 0.000 0.849 63 L CB 1.572 43.739 42.059 0.180 0.000 1.446 63 L HN 0.865 nan 8.230 nan 0.000 0.416 64 F N -1.830 118.247 119.950 0.213 0.000 2.588 64 F HA 0.922 5.449 4.527 0.000 0.000 0.314 64 F C -0.880 174.982 175.800 0.103 0.000 1.069 64 F CA -1.328 56.768 58.000 0.160 0.000 0.931 64 F CB 1.371 40.467 39.000 0.160 0.000 1.260 64 F HN 0.662 nan 8.300 nan 0.000 0.465 65 c N 2.703 121.483 118.600 0.301 0.000 2.634 65 c HA 0.694 5.264 4.570 0.000 0.000 0.313 65 c C -0.319 173.900 174.090 0.215 0.000 1.198 65 c CA -0.662 55.770 56.329 0.172 0.000 1.605 65 c CB 1.219 43.785 42.510 0.094 0.000 2.196 65 c HN 0.985 nan 8.230 nan 0.000 0.486 66 N N 0.377 119.176 118.700 0.163 0.000 2.671 66 N HA 0.485 5.225 4.740 0.000 0.000 0.303 66 N C 0.439 175.997 175.510 0.079 0.000 1.277 66 N CA -0.984 52.148 53.050 0.136 0.000 0.933 66 N CB 0.122 38.697 38.487 0.146 0.000 1.190 66 N HN 0.518 nan 8.380 nan 0.000 0.600 67 I N -3.182 117.425 120.570 0.062 0.000 2.916 67 I HA 0.063 4.233 4.170 0.000 0.000 0.267 67 I C 0.391 176.529 176.117 0.035 0.000 1.263 67 I CA 0.869 62.194 61.300 0.042 0.000 1.471 67 I CB -1.033 36.987 38.000 0.032 0.000 1.089 67 I HN 0.352 nan 8.210 nan 0.000 0.468 68 N N 1.746 120.469 118.700 0.039 0.000 2.314 68 N HA 0.013 4.753 4.740 0.000 0.000 0.200 68 N C -0.097 175.429 175.510 0.026 0.000 1.135 68 N CA 0.121 53.188 53.050 0.030 0.000 0.835 68 N CB -0.552 37.953 38.487 0.029 0.000 0.989 68 N HN 0.398 nan 8.380 nan 0.000 0.478 69 N N 0.103 118.821 118.700 0.030 0.000 2.758 69 N HA -0.152 4.588 4.740 0.000 0.000 0.248 69 N C -1.276 174.245 175.510 0.018 0.000 1.076 69 N CA 0.436 53.501 53.050 0.024 0.000 0.696 69 N CB -0.962 37.535 38.487 0.016 0.000 0.979 69 N HN -0.039 nan 8.380 nan 0.000 0.550 70 V N 0.789 120.717 119.914 0.023 0.000 2.588 70 V HA 0.443 4.564 4.120 0.000 0.000 0.304 70 V C 0.493 176.581 176.094 -0.009 0.000 1.042 70 V CA -0.643 61.661 62.300 0.006 0.000 0.877 70 V CB 2.275 34.103 31.823 0.010 0.000 0.996 70 V HN 0.254 nan 8.190 nan 0.000 0.425 71 c N 3.896 122.466 118.600 -0.050 0.000 2.435 71 c HA 0.597 5.167 4.570 0.000 0.000 0.333 71 c C -0.003 173.952 174.090 -0.225 0.000 1.202 71 c CA -0.944 55.313 56.329 -0.121 0.000 1.830 71 c CB 1.189 43.656 42.510 -0.071 0.000 2.326 71 c HN 0.844 nan 8.230 nan 0.000 0.507 72 N N 1.166 119.555 118.700 -0.519 0.000 2.354 72 N HA 0.472 5.212 4.740 0.000 0.000 0.287 72 N C -1.560 173.679 175.510 -0.452 0.000 1.016 72 N CA -0.271 52.464 53.050 -0.526 0.000 0.871 72 N CB 2.000 40.069 38.487 -0.696 0.000 1.299 72 N HN 0.680 nan 8.380 nan 0.000 0.482 73 F N 2.136 121.895 119.950 -0.318 0.000 2.444 73 F HA 0.494 5.022 4.527 0.000 0.000 0.342 73 F C 0.710 176.403 175.800 -0.178 0.000 1.121 73 F CA -0.731 57.130 58.000 -0.232 0.000 0.997 73 F CB 1.009 39.910 39.000 -0.165 0.000 1.130 73 F HN 0.687 nan 8.300 nan 0.000 0.454 74 A N 3.710 125.944 122.820 -0.976 0.000 2.665 74 A HA -0.235 4.085 4.320 0.000 0.000 0.301 74 A C 0.852 178.160 177.584 -0.459 0.000 1.509 74 A CA 1.337 52.852 52.037 -0.869 0.000 0.789 74 A CB -2.218 15.970 19.000 -1.353 0.000 1.024 74 A HN 0.828 nan 8.150 nan 0.000 0.460 75 S N -2.044 113.494 115.700 -0.270 0.000 2.540 75 S HA 0.225 4.695 4.470 0.000 0.000 0.222 75 S C 1.168 175.732 174.600 -0.060 0.000 1.008 75 S CA 0.511 58.622 58.200 -0.148 0.000 0.939 75 S CB 0.445 63.576 63.200 -0.116 0.000 0.865 75 S HN 0.777 nan 8.310 nan 0.000 0.499 76 R N 1.397 121.891 120.500 -0.011 0.000 2.471 76 R HA 0.401 4.741 4.340 0.000 0.000 0.113 76 R C -0.783 175.482 176.300 -0.058 0.000 1.392 76 R CA -0.415 55.702 56.100 0.029 0.000 1.211 76 R CB 0.384 30.786 30.300 0.170 0.000 1.102 76 R HN 0.041 nan 8.270 nan 0.000 0.430 77 N N 1.257 119.924 118.700 -0.055 0.000 2.672 77 N HA 0.188 4.928 4.740 0.000 0.000 0.295 77 N C -1.704 173.684 175.510 -0.202 0.000 1.924 77 N CA -0.087 52.861 53.050 -0.171 0.000 0.851 77 N CB 1.066 39.464 38.487 -0.148 0.000 1.281 77 N HN 0.322 nan 8.380 nan 0.000 0.494 78 D N 0.205 120.526 120.400 -0.132 0.000 2.387 78 D HA 0.425 5.066 4.640 0.000 0.000 0.255 78 D C -0.224 176.035 176.300 -0.067 0.000 1.081 78 D CA 0.144 54.184 54.000 0.067 0.000 0.994 78 D CB 1.127 42.084 40.800 0.262 0.000 1.127 78 D HN 0.081 nan 8.370 nan 0.000 0.513 79 Y N -0.868 119.531 120.300 0.166 0.000 2.605 79 Y HA 0.487 5.037 4.550 0.000 0.000 0.343 79 Y C 0.183 176.080 175.900 -0.004 0.000 1.036 79 Y CA -1.077 57.017 58.100 -0.011 0.000 1.065 79 Y CB 1.672 40.044 38.460 -0.147 0.000 1.288 79 Y HN 0.219 nan 8.280 nan 0.000 0.481 80 S N -0.109 115.547 115.700 -0.073 0.000 2.541 80 S HA 0.790 5.261 4.470 0.000 0.000 0.280 80 S C -1.944 172.439 174.600 -0.361 0.000 1.112 80 S CA -0.854 57.305 58.200 -0.069 0.000 0.925 80 S CB 1.191 64.498 63.200 0.178 0.000 1.067 80 S HN 0.506 nan 8.310 nan 0.000 0.479 81 Y N 0.372 120.471 120.300 -0.336 0.000 2.391 81 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 81 Y C -1.090 174.662 175.900 -0.248 0.000 0.965 81 Y CA -0.620 57.373 58.100 -0.178 0.000 1.067 81 Y CB 1.567 39.745 38.460 -0.469 0.000 1.199 81 Y HN 0.785 nan 8.280 nan 0.000 0.450 82 W N 3.222 124.692 121.300 0.284 0.000 2.844 82 W HA 0.657 5.317 4.660 0.000 0.000 0.340 82 W C -1.131 175.547 176.519 0.264 0.000 1.093 82 W CA -1.011 56.495 57.345 0.267 0.000 1.212 82 W CB 1.023 30.668 29.460 0.308 0.000 1.422 82 W HN 0.243 nan 8.180 nan 0.000 0.515 83 L N 3.050 124.518 121.223 0.409 0.000 2.485 83 L HA 0.197 4.537 4.340 0.000 0.000 0.275 83 L C 0.935 177.992 176.870 0.312 0.000 1.207 83 L CA 0.378 55.393 54.840 0.292 0.000 0.855 83 L CB 0.241 42.382 42.059 0.137 0.000 1.114 83 L HN 0.607 nan 8.230 nan 0.000 0.485 84 S N 0.297 116.155 115.700 0.264 0.000 2.739 84 S HA 0.703 5.173 4.470 0.000 0.000 0.306 84 S C -0.175 174.529 174.600 0.174 0.000 1.115 84 S CA -0.581 57.767 58.200 0.247 0.000 0.985 84 S CB 1.918 65.314 63.200 0.325 0.000 1.133 84 S HN 0.675 nan 8.310 nan 0.000 0.541 85 T N -2.482 112.158 114.554 0.144 0.000 2.884 85 T HA 0.567 4.917 4.350 0.000 0.000 0.277 85 T C -2.355 172.366 174.700 0.034 0.000 0.976 85 T CA -1.817 60.316 62.100 0.055 0.000 0.956 85 T CB 0.215 69.075 68.868 -0.012 0.000 1.113 85 T HN 0.368 nan 8.240 nan 0.000 0.554 86 P HA 0.174 nan 4.420 nan 0.000 0.245 86 P C 0.015 177.269 177.300 -0.077 0.000 1.212 86 P CA 0.109 63.182 63.100 -0.045 0.000 0.774 86 P CB -0.087 31.583 31.700 -0.050 0.000 0.999 87 E N 1.878 121.997 120.200 -0.135 0.000 2.729 87 E HA -0.023 4.328 4.350 0.000 0.000 0.246 87 E C -1.996 174.525 176.600 -0.132 0.000 0.984 87 E CA -1.504 54.730 56.400 -0.276 0.000 0.951 87 E CB -0.551 28.719 29.700 -0.716 0.000 0.914 87 E HN 0.145 nan 8.360 nan 0.000 0.509 88 P HA -0.033 nan 4.420 nan 0.000 0.268 88 P C -0.328 177.068 177.300 0.159 0.000 1.205 88 P CA 0.080 63.180 63.100 -0.001 0.000 0.771 88 P CB 0.484 32.168 31.700 -0.027 0.000 0.858 89 M N 4.874 124.566 119.600 0.153 0.000 2.249 89 M HA 0.176 4.656 4.480 0.000 0.000 0.340 89 M C -2.094 174.300 176.300 0.156 0.000 1.166 89 M CA -1.236 54.204 55.300 0.234 0.000 1.115 89 M CB 0.035 32.689 32.600 0.089 0.000 1.606 89 M HN 0.205 nan 8.290 nan 0.000 0.448 90 P HA -0.047 nan 4.420 nan 0.000 0.267 90 P C 0.138 177.466 177.300 0.047 0.000 1.201 90 P CA -0.052 63.107 63.100 0.099 0.000 0.775 90 P CB 0.464 32.206 31.700 0.070 0.000 0.854 91 M N 2.994 122.614 119.600 0.033 0.000 2.108 91 M HA -0.181 4.299 4.480 0.000 0.000 0.261 91 M C 1.780 178.087 176.300 0.011 0.000 1.066 91 M CA 2.271 57.581 55.300 0.017 0.000 1.107 91 M CB -1.122 31.485 32.600 0.013 0.000 1.356 91 M HN 0.391 nan 8.290 nan 0.000 0.406 92 S N -0.719 114.988 115.700 0.012 0.000 2.442 92 S HA -0.144 4.326 4.470 0.000 0.000 0.236 92 S C 1.428 176.030 174.600 0.003 0.000 1.007 92 S CA 1.266 59.471 58.200 0.007 0.000 0.965 92 S CB -0.723 62.481 63.200 0.006 0.000 0.773 92 S HN 0.715 nan 8.310 nan 0.000 0.504 93 M N -0.997 118.603 119.600 -0.001 0.000 2.908 93 M HA -0.196 4.284 4.480 0.000 0.000 0.191 93 M C 0.383 176.665 176.300 -0.031 0.000 0.619 93 M CA 0.572 55.863 55.300 -0.015 0.000 0.709 93 M CB -2.349 30.247 32.600 -0.008 0.000 2.554 93 M HN 0.601 nan 8.290 nan 0.000 0.356 94 A N 0.219 123.025 122.820 -0.023 0.000 2.286 94 A HA 0.718 5.038 4.320 0.000 0.000 0.286 94 A C -2.166 175.385 177.584 -0.055 0.000 1.097 94 A CA -1.116 50.908 52.037 -0.021 0.000 0.821 94 A CB 0.139 19.135 19.000 -0.006 0.000 1.076 94 A HN 0.075 nan 8.150 nan 0.000 0.490 95 P HA 0.198 nan 4.420 nan 0.000 0.267 95 P C -0.847 176.393 177.300 -0.099 0.000 1.200 95 P CA 0.306 63.365 63.100 -0.068 0.000 0.772 95 P CB 0.232 31.949 31.700 0.029 0.000 0.855 96 I N 1.794 122.254 120.570 -0.184 0.000 2.428 96 I HA 0.438 4.608 4.170 0.000 0.000 0.296 96 I C 0.864 176.905 176.117 -0.127 0.000 0.985 96 I CA 0.273 61.460 61.300 -0.189 0.000 1.260 96 I CB 1.253 39.014 38.000 -0.399 0.000 1.389 96 I HN 0.350 nan 8.210 nan 0.000 0.484 97 T N 1.276 115.787 114.554 -0.071 0.000 2.906 97 T HA 0.807 5.157 4.350 0.000 0.000 0.295 97 T C 0.384 175.068 174.700 -0.027 0.000 1.075 97 T CA -0.254 61.820 62.100 -0.044 0.000 1.005 97 T CB 1.409 70.261 68.868 -0.027 0.000 1.136 97 T HN 1.203 nan 8.240 nan 0.000 0.498 98 G N 1.558 110.349 108.800 -0.015 0.000 2.614 98 G HA2 -0.325 3.635 3.960 0.000 0.000 0.303 98 G HA3 -0.325 3.635 3.960 0.000 0.000 0.303 98 G C 0.813 175.706 174.900 -0.010 0.000 1.270 98 G CA 0.736 45.833 45.100 -0.005 0.000 0.988 98 G HN 0.899 nan 8.290 nan 0.000 0.551 99 E N 1.058 121.253 120.200 -0.008 0.000 2.209 99 E HA -0.118 4.232 4.350 0.000 0.000 0.196 99 E C 2.412 179.006 176.600 -0.010 0.000 0.993 99 E CA 1.363 57.755 56.400 -0.014 0.000 0.819 99 E CB -0.402 29.294 29.700 -0.006 0.000 0.745 99 E HN 0.470 nan 8.360 nan 0.000 0.477 100 N N 0.573 119.279 118.700 0.009 0.000 2.519 100 N HA -0.124 4.616 4.740 0.000 0.000 0.186 100 N C 1.631 177.212 175.510 0.117 0.000 1.062 100 N CA 0.463 53.547 53.050 0.057 0.000 0.910 100 N CB -0.025 38.496 38.487 0.057 0.000 0.958 100 N HN 0.257 nan 8.380 nan 0.000 0.445 101 I N 0.911 121.487 120.570 0.010 0.000 2.439 101 I HA -0.140 4.030 4.170 0.000 0.000 0.251 101 I C 2.417 178.509 176.117 -0.042 0.000 1.139 101 I CA 0.462 61.737 61.300 -0.041 0.000 1.438 101 I CB -0.737 37.149 38.000 -0.191 0.000 1.085 101 I HN 0.086 nan 8.210 nan 0.000 0.427 102 R N 2.342 122.763 120.500 -0.132 0.000 2.162 102 R HA -0.202 4.138 4.340 0.000 0.000 0.245 102 R C -0.697 175.551 176.300 -0.087 0.000 1.129 102 R CA 2.413 58.415 56.100 -0.163 0.000 0.940 102 R CB -1.720 28.527 30.300 -0.088 0.000 0.875 102 R HN 0.177 nan 8.270 nan 0.000 0.437 103 P HA -0.118 nan 4.420 nan 0.000 0.223 103 P C 0.311 177.432 177.300 -0.298 0.000 1.144 103 P CA 1.269 64.244 63.100 -0.209 0.000 0.783 103 P CB -0.034 31.470 31.700 -0.326 0.000 0.771 104 F N -1.851 118.038 119.950 -0.102 0.000 2.754 104 F HA 0.188 4.715 4.527 0.000 0.000 0.297 104 F C 1.166 176.929 175.800 -0.062 0.000 1.122 104 F CA -0.089 57.873 58.000 -0.063 0.000 1.400 104 F CB -0.410 38.539 39.000 -0.085 0.000 1.117 104 F HN -0.233 nan 8.300 nan 0.000 0.587 105 I N -0.180 120.405 120.570 0.025 0.000 2.331 105 I HA 0.129 4.300 4.170 0.000 0.000 0.292 105 I C 0.733 176.931 176.117 0.137 0.000 0.998 105 I CA -0.522 60.794 61.300 0.026 0.000 1.267 105 I CB 1.142 38.975 38.000 -0.279 0.000 1.386 105 I HN -0.148 nan 8.210 nan 0.000 0.476 106 S N 6.437 122.265 115.700 0.214 0.000 2.579 106 S HA 0.298 4.768 4.470 0.000 0.000 0.275 106 S C 0.152 174.891 174.600 0.231 0.000 1.345 106 S CA -0.427 57.895 58.200 0.203 0.000 1.031 106 S CB 0.419 63.756 63.200 0.228 0.000 0.892 106 S HN 0.430 nan 8.310 nan 0.000 0.529 107 R N 1.185 121.766 120.500 0.134 0.000 2.720 107 R HA 0.652 4.992 4.340 0.000 0.000 0.272 107 R C -0.280 176.086 176.300 0.111 0.000 0.991 107 R CA -0.534 55.604 56.100 0.063 0.000 1.010 107 R CB 0.802 31.072 30.300 -0.051 0.000 1.141 107 R HN 0.902 nan 8.270 nan 0.000 0.494 108 c N -1.738 116.908 118.600 0.077 0.000 3.236 108 c HA 0.970 5.540 4.570 0.000 0.000 0.312 108 c C -0.555 173.518 174.090 -0.028 0.000 1.374 108 c CA -1.221 55.092 56.329 -0.026 0.000 1.455 108 c CB 1.508 43.968 42.510 -0.084 0.000 1.834 108 c HN 0.825 nan 8.230 nan 0.000 0.460 109 A N 0.525 123.247 122.820 -0.163 0.000 2.422 109 A HA 0.791 5.111 4.320 0.000 0.000 0.302 109 A C -1.243 176.131 177.584 -0.351 0.000 1.041 109 A CA -0.422 51.457 52.037 -0.263 0.000 0.708 109 A CB 1.342 20.253 19.000 -0.150 0.000 1.257 109 A HN 1.349 nan 8.150 nan 0.000 0.414 110 V N 1.778 121.367 119.914 -0.542 0.000 2.347 110 V HA 0.393 4.513 4.120 0.000 0.000 0.280 110 V C -0.317 175.595 176.094 -0.303 0.000 1.021 110 V CA -0.397 61.628 62.300 -0.459 0.000 0.847 110 V CB 0.611 31.956 31.823 -0.797 0.000 0.990 110 V HN 1.018 nan 8.190 nan 0.000 0.444 111 c N 3.603 122.123 118.600 -0.134 0.000 2.529 111 c HA 0.614 5.184 4.570 0.000 0.000 0.329 111 c C 0.194 174.286 174.090 0.003 0.000 1.194 111 c CA -1.022 55.272 56.329 -0.059 0.000 1.779 111 c CB 1.316 43.822 42.510 -0.007 0.000 2.322 111 c HN 0.912 nan 8.230 nan 0.000 0.500 112 E N 1.144 121.354 120.200 0.017 0.000 2.174 112 E HA 0.599 4.949 4.350 0.000 0.000 0.282 112 E C -0.535 176.110 176.600 0.074 0.000 0.992 112 E CA -0.126 56.302 56.400 0.046 0.000 0.803 112 E CB 0.977 30.691 29.700 0.025 0.000 1.090 112 E HN 0.872 nan 8.360 nan 0.000 0.396 113 A N 5.095 127.992 122.820 0.128 0.000 2.337 113 A HA 0.521 4.842 4.320 0.000 0.000 0.331 113 A C -2.001 175.719 177.584 0.228 0.000 1.137 113 A CA -1.443 50.682 52.037 0.147 0.000 0.807 113 A CB 1.103 20.184 19.000 0.135 0.000 1.250 113 A HN 0.679 nan 8.150 nan 0.000 0.468 114 P HA 0.141 nan 4.420 nan 0.000 0.231 114 P C 0.318 177.775 177.300 0.262 0.000 1.168 114 P CA 1.495 64.712 63.100 0.195 0.000 0.779 114 P CB 0.374 32.125 31.700 0.085 0.000 0.844 115 A N -0.982 121.897 122.820 0.097 0.000 2.583 115 A HA 0.648 4.968 4.320 0.000 0.000 0.289 115 A C -0.140 177.124 177.584 -0.534 0.000 1.151 115 A CA -0.723 51.128 52.037 -0.310 0.000 0.695 115 A CB 0.628 19.423 19.000 -0.341 0.000 1.290 115 A HN -0.232 nan 8.150 nan 0.000 0.419 116 M N 0.658 119.764 119.600 -0.823 0.000 2.252 116 M HA 0.274 4.754 4.480 0.000 0.000 0.321 116 M C -0.351 175.875 176.300 -0.124 0.000 1.070 116 M CA 0.480 55.483 55.300 -0.495 0.000 1.143 116 M CB 0.108 32.499 32.600 -0.348 0.000 1.498 116 M HN 0.387 nan 8.290 nan 0.000 0.445 117 V N 3.948 123.879 119.914 0.028 0.000 2.656 117 V HA 0.650 4.770 4.120 0.000 0.000 0.307 117 V C -0.093 176.057 176.094 0.092 0.000 1.051 117 V CA -0.777 61.583 62.300 0.100 0.000 0.893 117 V CB 2.005 33.830 31.823 0.004 0.000 0.999 117 V HN 0.997 nan 8.190 nan 0.000 0.426 118 M N 3.503 123.131 119.600 0.047 0.000 2.704 118 M HA 1.028 5.508 4.480 0.000 0.000 0.284 118 M C -1.152 175.035 176.300 -0.187 0.000 1.275 118 M CA -0.735 54.503 55.300 -0.102 0.000 0.811 118 M CB 2.489 34.928 32.600 -0.269 0.000 1.741 118 M HN 0.631 nan 8.290 nan 0.000 0.458 119 A N 1.286 123.995 122.820 -0.184 0.000 2.374 119 A HA 0.848 5.168 4.320 0.000 0.000 0.317 119 A C -0.840 176.570 177.584 -0.291 0.000 1.094 119 A CA -0.642 51.247 52.037 -0.247 0.000 0.765 119 A CB 1.653 20.559 19.000 -0.158 0.000 1.268 119 A HN 1.306 nan 8.150 nan 0.000 0.438 120 V N -0.249 119.428 119.914 -0.396 0.000 2.823 120 V HA 0.738 4.858 4.120 0.000 0.000 0.312 120 V C -0.767 175.044 176.094 -0.471 0.000 1.072 120 V CA -0.734 61.377 62.300 -0.315 0.000 0.937 120 V CB 1.753 33.436 31.823 -0.232 0.000 1.013 120 V HN 0.900 nan 8.190 nan 0.000 0.430 121 H N 2.248 121.295 119.070 -0.038 0.000 2.637 121 H HA 0.464 5.020 4.556 0.000 0.000 0.363 121 H C 0.511 175.831 175.328 -0.014 0.000 1.131 121 H CA 0.107 56.153 56.048 -0.005 0.000 1.183 121 H CB 2.496 32.273 29.762 0.025 0.000 1.637 121 H HN 0.880 nan 8.280 nan 0.000 0.531 122 S N 1.338 117.093 115.700 0.092 0.000 2.470 122 S HA -0.068 4.402 4.470 0.000 0.000 0.222 122 S C 0.607 175.237 174.600 0.050 0.000 1.024 122 S CA 0.092 58.316 58.200 0.041 0.000 0.931 122 S CB 0.259 63.463 63.200 0.006 0.000 0.791 122 S HN 0.743 nan 8.310 nan 0.000 0.513 123 Q N 1.162 121.010 119.800 0.080 0.000 2.502 123 Q HA -0.146 4.194 4.340 0.000 0.000 0.273 123 Q C -0.044 175.976 176.000 0.033 0.000 1.127 123 Q CA 0.917 56.757 55.803 0.062 0.000 0.952 123 Q CB -2.547 26.213 28.738 0.038 0.000 1.333 123 Q HN 0.925 nan 8.270 nan 0.000 0.494 124 T N -3.901 110.668 114.554 0.024 0.000 2.665 124 T HA 0.620 4.970 4.350 0.000 0.000 0.303 124 T C 0.690 175.379 174.700 -0.019 0.000 1.334 124 T CA -0.447 61.650 62.100 -0.006 0.000 1.011 124 T CB 0.610 69.469 68.868 -0.014 0.000 1.573 124 T HN 0.336 nan 8.240 nan 0.000 0.492 125 I N -1.453 119.090 120.570 -0.045 0.000 3.564 125 I HA 0.225 4.395 4.170 0.000 0.000 0.294 125 I C 0.470 176.553 176.117 -0.056 0.000 1.289 125 I CA -0.437 60.828 61.300 -0.059 0.000 1.325 125 I CB -0.553 37.400 38.000 -0.078 0.000 1.039 125 I HN 0.464 nan 8.210 nan 0.000 0.474 126 Q N 1.600 121.374 119.800 -0.044 0.000 2.340 126 Q HA 0.434 4.774 4.340 0.000 0.000 0.249 126 Q C -0.791 175.180 176.000 -0.048 0.000 0.957 126 Q CA -0.700 55.079 55.803 -0.041 0.000 0.882 126 Q CB 1.802 30.522 28.738 -0.030 0.000 1.235 126 Q HN 0.226 nan 8.270 nan 0.000 0.439 127 I N 4.350 124.890 120.570 -0.051 0.000 2.379 127 I HA 0.133 4.303 4.170 0.000 0.000 0.290 127 I C -1.929 174.157 176.117 -0.052 0.000 1.063 127 I CA -2.048 59.217 61.300 -0.059 0.000 1.351 127 I CB 0.340 38.309 38.000 -0.051 0.000 1.410 127 I HN 0.411 nan 8.210 nan 0.000 0.505 128 P HA 0.064 nan 4.420 nan 0.000 0.271 128 P C -0.783 176.474 177.300 -0.072 0.000 1.216 128 P CA -0.394 62.668 63.100 -0.064 0.000 0.771 128 P CB 0.616 32.270 31.700 -0.077 0.000 0.864 129 Q N 1.083 120.846 119.800 -0.061 0.000 2.340 129 Q HA 0.210 4.550 4.340 0.000 0.000 0.249 129 Q C -0.093 175.859 176.000 -0.079 0.000 0.957 129 Q CA -0.344 55.425 55.803 -0.056 0.000 0.882 129 Q CB 0.771 29.486 28.738 -0.038 0.000 1.235 129 Q HN 0.526 nan 8.270 nan 0.000 0.439 130 c N 3.616 122.178 118.600 -0.063 0.000 2.676 130 c HA 0.205 4.775 4.570 0.000 0.000 0.416 130 c C -1.775 172.273 174.090 -0.071 0.000 1.299 130 c CA -1.026 55.258 56.329 -0.076 0.000 2.048 130 c CB -0.650 41.862 42.510 0.005 0.000 2.713 130 c HN 0.638 nan 8.230 nan 0.000 0.624 131 P HA 0.085 nan 4.420 nan 0.000 0.269 131 P C -0.027 177.311 177.300 0.063 0.000 1.209 131 P CA 0.251 63.269 63.100 -0.138 0.000 0.776 131 P CB 0.312 31.771 31.700 -0.401 0.000 0.876 132 T N 1.479 116.075 114.554 0.070 0.000 2.908 132 T HA 0.308 4.659 4.350 0.000 0.000 0.301 132 T C 1.272 176.098 174.700 0.210 0.000 1.019 132 T CA 1.296 63.460 62.100 0.107 0.000 1.152 132 T CB -1.005 67.899 68.868 0.060 0.000 0.966 132 T HN 0.781 nan 8.240 nan 0.000 0.540 133 G N 3.453 112.358 108.800 0.176 0.000 2.201 133 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 133 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 133 G C -0.284 174.648 174.900 0.053 0.000 0.994 133 G CA -0.172 44.999 45.100 0.118 0.000 0.644 133 G HN 0.693 nan 8.290 nan 0.000 0.508 134 W N 1.291 122.561 121.300 -0.050 0.000 2.666 134 W HA 0.787 5.447 4.660 0.000 0.000 0.334 134 W C 0.197 176.681 176.519 -0.058 0.000 1.051 134 W CA -0.625 56.682 57.345 -0.063 0.000 1.224 134 W CB 1.867 31.280 29.460 -0.078 0.000 1.405 134 W HN 0.129 nan 8.180 nan 0.000 0.513 135 S N 0.890 116.670 115.700 0.133 0.000 2.593 135 S HA 0.466 4.937 4.470 0.000 0.000 0.297 135 S C -0.254 174.379 174.600 0.055 0.000 1.112 135 S CA -0.759 57.481 58.200 0.067 0.000 1.043 135 S CB 1.703 64.917 63.200 0.022 0.000 1.054 135 S HN 0.367 nan 8.310 nan 0.000 0.516 136 S N 1.245 116.962 115.700 0.029 0.000 2.565 136 S HA 0.345 4.816 4.470 0.000 0.000 0.276 136 S C 0.719 175.323 174.600 0.006 0.000 1.326 136 S CA -0.568 57.632 58.200 -0.002 0.000 1.045 136 S CB -0.075 63.129 63.200 0.007 0.000 0.918 136 S HN 0.642 nan 8.310 nan 0.000 0.505 137 L N 2.722 123.915 121.223 -0.049 0.000 2.467 137 L HA 0.429 4.769 4.340 0.000 0.000 0.213 137 L C -0.066 176.949 176.870 0.241 0.000 1.053 137 L CA -0.130 54.730 54.840 0.032 0.000 0.847 137 L CB 0.193 42.177 42.059 -0.126 0.000 1.075 137 L HN 0.884 nan 8.230 nan 0.000 0.479 138 W N 0.432 121.756 121.300 0.040 0.000 3.002 138 W HA 0.508 5.168 4.660 0.000 0.000 0.346 138 W C -1.881 174.654 176.519 0.027 0.000 1.158 138 W CA -1.843 55.526 57.345 0.040 0.000 1.150 138 W CB -0.192 29.302 29.460 0.057 0.000 1.446 138 W HN -0.045 nan 8.180 nan 0.000 0.564 139 I N 0.683 121.492 120.570 0.397 0.000 2.957 139 I HA 1.113 5.283 4.170 0.000 0.000 0.310 139 I C 0.216 176.527 176.117 0.323 0.000 1.063 139 I CA -0.677 60.758 61.300 0.226 0.000 1.033 139 I CB 1.950 39.995 38.000 0.076 0.000 1.230 139 I HN 1.115 nan 8.210 nan 0.000 0.447 140 G N 1.569 110.466 108.800 0.162 0.000 2.529 140 G HA2 0.455 4.415 3.960 0.000 0.000 0.238 140 G HA3 0.455 4.415 3.960 0.000 0.000 0.238 140 G C -2.261 172.603 174.900 -0.059 0.000 1.207 140 G CA -0.623 44.592 45.100 0.191 0.000 0.928 140 G HN 0.572 nan 8.290 nan 0.000 0.495 141 Y N 0.554 121.080 120.300 0.377 0.000 2.409 141 Y HA 0.579 5.130 4.550 0.000 0.000 0.343 141 Y C 0.507 176.810 175.900 0.671 0.000 0.973 141 Y CA -0.773 57.598 58.100 0.452 0.000 1.064 141 Y CB 2.458 41.160 38.460 0.404 0.000 1.207 141 Y HN 0.302 nan 8.280 nan 0.000 0.452 142 S N 3.839 119.992 115.700 0.755 0.000 2.519 142 S HA 0.062 4.532 4.470 0.000 0.000 0.320 142 S C -0.751 174.286 174.600 0.728 0.000 1.179 142 S CA -0.115 58.495 58.200 0.685 0.000 1.173 142 S CB -0.814 62.669 63.200 0.471 0.000 1.224 142 S HN 0.404 nan 8.310 nan 0.000 0.542 143 F N 4.757 124.876 119.950 0.281 0.000 2.391 143 F HA 0.401 4.928 4.527 0.000 0.000 0.359 143 F C 0.634 176.344 175.800 -0.150 0.000 1.122 143 F CA -0.975 56.882 58.000 -0.239 0.000 1.120 143 F CB 0.503 39.308 39.000 -0.326 0.000 1.142 143 F HN 0.295 nan 8.300 nan 0.000 0.483 144 V N 5.930 125.605 119.914 -0.398 0.000 2.599 144 V HA 0.130 4.250 4.120 0.000 0.000 0.237 144 V C 0.622 176.349 176.094 -0.611 0.000 1.081 144 V CA 1.357 63.419 62.300 -0.395 0.000 1.107 144 V CB -0.369 31.337 31.823 -0.196 0.000 0.808 144 V HN 0.781 nan 8.190 nan 0.000 0.486 145 M N -0.255 118.960 119.600 -0.643 0.000 3.331 145 M HA 0.618 5.098 4.480 0.000 0.000 0.281 145 M C -1.457 174.614 176.300 -0.382 0.000 1.338 145 M CA -0.788 54.090 55.300 -0.704 0.000 0.827 145 M CB 2.378 34.563 32.600 -0.691 0.000 1.674 145 M HN 0.326 nan 8.290 nan 0.000 0.477 146 H N -1.368 117.534 119.070 -0.280 0.000 3.003 146 H HA 0.759 5.315 4.556 0.000 0.000 0.327 146 H C -2.002 173.278 175.328 -0.080 0.000 1.353 146 H CA -0.355 55.719 56.048 0.044 0.000 1.142 146 H CB 1.700 31.356 29.762 -0.177 0.000 1.864 146 H HN 1.008 nan 8.280 nan 0.000 0.529 147 T N -1.682 113.071 114.554 0.332 0.000 2.894 147 T HA 0.609 4.959 4.350 0.000 0.000 0.309 147 T C -0.434 174.472 174.700 0.343 0.000 1.208 147 T CA -0.261 61.957 62.100 0.197 0.000 1.016 147 T CB 2.668 71.684 68.868 0.247 0.000 1.192 147 T HN 0.710 nan 8.240 nan 0.000 0.491 148 S N 0.033 115.866 115.700 0.221 0.000 4.143 148 S HA 0.761 5.231 4.470 0.000 0.000 0.215 148 S C -0.060 174.625 174.600 0.141 0.000 1.163 148 S CA 0.072 58.434 58.200 0.269 0.000 1.458 148 S CB -0.127 63.335 63.200 0.437 0.000 1.636 148 S HN 1.491 nan 8.310 nan 0.000 0.716 149 A N 0.501 123.392 122.820 0.118 0.000 2.567 149 A HA 0.446 4.766 4.320 0.000 0.000 0.240 149 A C 1.403 178.958 177.584 -0.048 0.000 1.053 149 A CA 0.911 52.928 52.037 -0.033 0.000 0.755 149 A CB -1.446 17.354 19.000 -0.333 0.000 0.978 149 A HN 2.057 nan 8.150 nan 0.000 0.507 150 G N 1.135 109.935 108.800 0.001 0.000 2.180 150 G HA2 0.066 4.027 3.960 0.000 0.000 0.263 150 G HA3 0.066 4.027 3.960 0.000 0.000 0.263 150 G C 1.149 176.063 174.900 0.025 0.000 0.989 150 G CA 1.282 46.392 45.100 0.017 0.000 0.692 150 G HN 2.727 nan 8.290 nan 0.000 0.526 151 A N -2.220 120.627 122.820 0.044 0.000 2.861 151 A HA -0.163 4.157 4.320 0.000 0.000 0.261 151 A C 0.759 178.353 177.584 0.018 0.000 1.351 151 A CA 2.315 54.392 52.037 0.066 0.000 0.904 151 A CB -1.340 17.704 19.000 0.073 0.000 1.076 151 A HN 1.075 nan 8.150 nan 0.000 0.729 152 E N -0.547 119.652 120.200 -0.002 0.000 2.318 152 E HA 0.628 4.979 4.350 0.000 0.000 0.265 152 E C 0.731 177.272 176.600 -0.099 0.000 1.069 152 E CA 0.646 57.023 56.400 -0.038 0.000 0.893 152 E CB 1.404 31.106 29.700 0.003 0.000 1.076 152 E HN 1.234 nan 8.360 nan 0.000 0.414 153 G N -0.171 108.472 108.800 -0.262 0.000 2.428 153 G HA2 0.475 4.435 3.960 0.000 0.000 0.305 153 G HA3 0.475 4.435 3.960 0.000 0.000 0.305 153 G C -1.035 173.389 174.900 -0.793 0.000 1.260 153 G CA 0.107 44.797 45.100 -0.684 0.000 0.853 153 G HN 0.666 nan 8.290 nan 0.000 0.480 154 S N -2.361 112.628 115.700 -1.186 0.000 2.724 154 S HA 0.937 5.407 4.470 0.000 0.000 0.278 154 S C -0.136 173.824 174.600 -1.067 0.000 1.190 154 S CA 0.253 57.935 58.200 -0.863 0.000 0.860 154 S CB 1.387 64.233 63.200 -0.591 0.000 1.206 154 S HN 2.373 nan 8.310 nan 0.000 0.507 155 G N -0.550 107.869 108.800 -0.635 0.000 2.749 155 G HA2 0.629 4.589 3.960 0.000 0.000 0.300 155 G HA3 0.629 4.589 3.960 0.000 0.000 0.300 155 G C -2.082 172.612 174.900 -0.344 0.000 1.352 155 G CA -0.706 44.054 45.100 -0.567 0.000 0.789 155 G HN 0.601 nan 8.290 nan 0.000 0.509 156 Q N -0.570 119.038 119.800 -0.319 0.000 2.301 156 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 156 Q C -0.212 175.714 176.000 -0.122 0.000 1.035 156 Q CA -0.891 54.812 55.803 -0.167 0.000 0.856 156 Q CB 2.061 30.733 28.738 -0.109 0.000 1.337 156 Q HN 0.803 nan 8.270 nan 0.000 0.450 157 A N 2.291 125.080 122.820 -0.052 0.000 2.354 157 A HA 0.277 4.597 4.320 0.000 0.000 0.281 157 A C 0.930 178.517 177.584 0.005 0.000 1.174 157 A CA -0.294 51.722 52.037 -0.035 0.000 0.828 157 A CB -0.113 18.882 19.000 -0.008 0.000 1.099 157 A HN 0.823 nan 8.150 nan 0.000 0.516 158 L N 2.173 123.385 121.223 -0.019 0.000 2.353 158 L HA -0.181 4.159 4.340 0.000 0.000 0.220 158 L C 2.506 179.478 176.870 0.170 0.000 1.133 158 L CA 1.283 56.142 54.840 0.032 0.000 0.798 158 L CB -0.230 41.759 42.059 -0.117 0.000 0.922 158 L HN 0.835 nan 8.230 nan 0.000 0.445 159 A N -1.416 121.447 122.820 0.071 0.000 2.218 159 A HA 0.037 4.357 4.320 0.000 0.000 0.209 159 A C 1.295 178.896 177.584 0.029 0.000 1.168 159 A CA 0.297 52.355 52.037 0.036 0.000 0.804 159 A CB -0.024 18.974 19.000 -0.004 0.000 0.834 159 A HN 0.288 nan 8.150 nan 0.000 0.482 160 S N -0.668 115.072 115.700 0.067 0.000 2.617 160 S HA 0.463 4.933 4.470 0.000 0.000 0.283 160 S C -2.001 172.665 174.600 0.110 0.000 1.189 160 S CA -1.460 56.784 58.200 0.074 0.000 1.036 160 S CB 1.249 64.499 63.200 0.083 0.000 1.014 160 S HN 0.018 nan 8.310 nan 0.000 0.522 161 P HA 0.034 nan 4.420 nan 0.000 0.221 161 P C 1.366 178.871 177.300 0.341 0.000 1.145 161 P CA 0.975 64.168 63.100 0.154 0.000 0.795 161 P CB -0.185 31.590 31.700 0.125 0.000 0.775 162 G N 0.077 109.051 108.800 0.290 0.000 2.470 162 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 162 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 162 G C 1.445 176.541 174.900 0.327 0.000 1.121 162 G CA 1.005 46.292 45.100 0.312 0.000 0.766 162 G HN 0.422 nan 8.290 nan 0.000 0.553 163 S N -1.941 113.937 115.700 0.297 0.000 2.603 163 S HA 0.138 4.608 4.470 0.000 0.000 0.220 163 S C 0.693 175.591 174.600 0.496 0.000 0.967 163 S CA -0.078 58.323 58.200 0.334 0.000 0.920 163 S CB -0.256 63.105 63.200 0.269 0.000 0.773 163 S HN 0.176 nan 8.310 nan 0.000 0.529 164 c N 2.652 121.535 118.600 0.471 0.000 2.492 164 c HA 0.566 5.136 4.570 0.000 0.000 0.284 164 c C -0.224 174.217 174.090 0.584 0.000 1.082 164 c CA -1.165 55.467 56.329 0.504 0.000 1.555 164 c CB -1.429 41.285 42.510 0.340 0.000 1.798 164 c HN 0.613 nan 8.230 nan 0.000 0.413 165 L N 4.902 126.448 121.223 0.539 0.000 2.331 165 L HA 0.289 4.630 4.340 0.000 0.000 0.278 165 L C 1.372 178.501 176.870 0.431 0.000 1.106 165 L CA 0.132 55.220 54.840 0.413 0.000 0.824 165 L CB 1.065 43.309 42.059 0.309 0.000 1.142 165 L HN 0.651 nan 8.230 nan 0.000 0.443 166 E N 1.313 121.659 120.200 0.242 0.000 2.150 166 E HA -0.090 4.260 4.350 0.000 0.000 0.193 166 E C -0.202 176.572 176.600 0.289 0.000 0.985 166 E CA 0.825 57.354 56.400 0.216 0.000 0.814 166 E CB 0.297 29.978 29.700 -0.032 0.000 0.752 166 E HN 0.491 nan 8.360 nan 0.000 0.466 167 E N 0.499 120.822 120.200 0.206 0.000 2.165 167 E HA 0.143 4.493 4.350 0.000 0.000 0.266 167 E C -1.026 175.594 176.600 0.033 0.000 0.889 167 E CA -0.634 55.840 56.400 0.123 0.000 0.756 167 E CB 1.030 30.757 29.700 0.046 0.000 1.131 167 E HN 0.013 nan 8.360 nan 0.000 0.411 168 F N 4.114 123.838 119.950 -0.378 0.000 2.495 168 F HA 0.230 4.757 4.527 0.000 0.000 0.365 168 F C -0.056 175.524 175.800 -0.368 0.000 1.090 168 F CA 0.003 57.605 58.000 -0.663 0.000 1.235 168 F CB 0.499 38.673 39.000 -1.376 0.000 1.119 168 F HN 0.118 nan 8.300 nan 0.000 0.562 169 R N 4.339 124.141 120.500 -1.164 0.000 2.538 169 R HA 0.137 4.477 4.340 0.000 0.000 0.292 169 R C 0.386 176.165 176.300 -0.868 0.000 1.008 169 R CA -0.562 55.100 56.100 -0.730 0.000 0.896 169 R CB 1.538 31.681 30.300 -0.262 0.000 1.187 169 R HN 0.787 nan 8.270 nan 0.000 0.440 170 S N 1.321 116.666 115.700 -0.593 0.000 2.423 170 S HA -0.006 4.464 4.470 0.000 0.000 0.231 170 S C 0.635 175.198 174.600 -0.061 0.000 1.014 170 S CA 1.371 59.421 58.200 -0.250 0.000 0.965 170 S CB 0.236 63.399 63.200 -0.061 0.000 0.785 170 S HN 0.658 nan 8.310 nan 0.000 0.495 171 A N 1.679 124.427 122.820 -0.120 0.000 2.842 171 A HA 0.543 4.863 4.320 0.000 0.000 0.339 171 A C -1.782 175.792 177.584 -0.016 0.000 1.177 171 A CA -1.087 50.898 52.037 -0.086 0.000 0.797 171 A CB 0.887 19.768 19.000 -0.199 0.000 1.094 171 A HN 0.352 nan 8.150 nan 0.000 0.474 172 P HA 0.077 nan 4.420 nan 0.000 0.236 172 P C -0.099 177.364 177.300 0.272 0.000 1.177 172 P CA 0.692 63.852 63.100 0.100 0.000 0.773 172 P CB -0.257 31.415 31.700 -0.047 0.000 0.878 173 F N -1.526 118.545 119.950 0.201 0.000 2.629 173 F HA 0.717 5.244 4.527 0.000 0.000 0.316 173 F C -1.033 174.877 175.800 0.184 0.000 1.081 173 F CA -2.160 55.965 58.000 0.207 0.000 0.954 173 F CB 0.713 39.819 39.000 0.177 0.000 1.337 173 F HN -0.348 nan 8.300 nan 0.000 0.474 174 I N 1.545 122.253 120.570 0.231 0.000 2.646 174 I HA 0.386 4.556 4.170 0.000 0.000 0.299 174 I C -1.071 175.152 176.117 0.177 0.000 1.036 174 I CA -0.561 60.644 61.300 -0.158 0.000 1.074 174 I CB 1.925 39.718 38.000 -0.346 0.000 1.258 174 I HN 0.970 nan 8.210 nan 0.000 0.430 175 E N 5.979 126.198 120.200 0.033 0.000 2.174 175 E HA 0.415 4.765 4.350 0.000 0.000 0.282 175 E C -1.551 174.872 176.600 -0.294 0.000 0.992 175 E CA -0.432 55.935 56.400 -0.055 0.000 0.803 175 E CB 1.159 31.023 29.700 0.273 0.000 1.090 175 E HN 0.616 nan 8.360 nan 0.000 0.396 176 c N 3.390 121.743 118.600 -0.411 0.000 2.614 176 c HA 0.564 5.134 4.570 0.000 0.000 0.320 176 c C -0.738 173.024 174.090 -0.547 0.000 1.200 176 c CA -0.663 55.417 56.329 -0.416 0.000 1.700 176 c CB 0.806 43.283 42.510 -0.055 0.000 2.275 176 c HN 0.862 nan 8.230 nan 0.000 0.492 177 H N -0.582 118.426 119.070 -0.103 0.000 2.731 177 H HA 0.447 5.003 4.556 0.000 0.000 0.368 177 H C 1.112 176.311 175.328 -0.215 0.000 1.168 177 H CA -0.112 55.805 56.048 -0.218 0.000 1.181 177 H CB 1.039 30.655 29.762 -0.242 0.000 1.743 177 H HN 0.778 nan 8.280 nan 0.000 0.547 178 G N 0.375 109.084 108.800 -0.152 0.000 2.462 178 G HA2 -0.241 3.720 3.960 0.000 0.000 0.220 178 G HA3 -0.241 3.720 3.960 0.000 0.000 0.220 178 G C 1.277 176.048 174.900 -0.215 0.000 1.121 178 G CA 0.392 45.343 45.100 -0.248 0.000 0.758 178 G HN 0.555 nan 8.290 nan 0.000 0.559 179 R N -0.194 120.224 120.500 -0.137 0.000 2.237 179 R HA 0.136 4.476 4.340 0.000 0.000 0.219 179 R C 1.771 178.023 176.300 -0.080 0.000 1.080 179 R CA 0.578 56.611 56.100 -0.113 0.000 0.995 179 R CB -0.030 30.218 30.300 -0.087 0.000 0.875 179 R HN 0.423 nan 8.270 nan 0.000 0.462 180 G N 0.971 109.731 108.800 -0.066 0.000 2.135 180 G HA2 -0.232 3.728 3.960 0.000 0.000 0.183 180 G HA3 -0.232 3.728 3.960 0.000 0.000 0.183 180 G C 0.091 174.977 174.900 -0.023 0.000 1.004 180 G CA 0.103 45.173 45.100 -0.050 0.000 0.677 180 G HN 0.389 nan 8.290 nan 0.000 0.512 181 T N -2.117 112.444 114.554 0.011 0.000 2.888 181 T HA 0.743 5.093 4.350 0.000 0.000 0.284 181 T C -0.046 174.613 174.700 -0.069 0.000 1.017 181 T CA -0.351 61.769 62.100 0.033 0.000 1.022 181 T CB 2.882 71.850 68.868 0.167 0.000 1.013 181 T HN 0.786 nan 8.240 nan 0.000 0.465 182 c N 2.262 120.781 118.600 -0.135 0.000 2.994 182 c HA 0.948 5.518 4.570 0.000 0.000 0.305 182 c C -0.366 173.546 174.090 -0.296 0.000 1.251 182 c CA -0.673 55.503 56.329 -0.254 0.000 1.478 182 c CB 1.763 44.116 42.510 -0.262 0.000 1.922 182 c HN 1.132 nan 8.230 nan 0.000 0.472 183 N N -0.702 117.780 118.700 -0.363 0.000 3.348 183 N HA 0.351 5.091 4.740 0.000 0.000 0.233 183 N C -2.236 172.883 175.510 -0.651 0.000 1.440 183 N CA -0.582 52.145 53.050 -0.538 0.000 0.887 183 N CB 0.757 38.876 38.487 -0.614 0.000 1.410 183 N HN 0.646 nan 8.380 nan 0.000 0.502 184 Y N 1.022 121.028 120.300 -0.491 0.000 2.326 184 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 184 Y C -0.413 175.199 175.900 -0.481 0.000 1.023 184 Y CA -0.184 57.713 58.100 -0.338 0.000 1.143 184 Y CB 0.879 39.212 38.460 -0.212 0.000 1.183 184 Y HN 0.328 nan 8.280 nan 0.000 0.485 185 Y N 0.113 120.484 120.300 0.120 0.000 2.487 185 Y HA 0.467 5.017 4.550 0.000 0.000 0.337 185 Y C 1.006 176.921 175.900 0.024 0.000 1.076 185 Y CA -0.903 57.245 58.100 0.080 0.000 1.115 185 Y CB 1.817 40.338 38.460 0.101 0.000 1.235 185 Y HN 0.701 nan 8.280 nan 0.000 0.468 186 A N 1.255 124.174 122.820 0.164 0.000 2.076 186 A HA -0.221 4.099 4.320 0.000 0.000 0.220 186 A C 1.490 179.018 177.584 -0.093 0.000 1.160 186 A CA 1.934 53.996 52.037 0.042 0.000 0.653 186 A CB -0.715 18.318 19.000 0.056 0.000 0.801 186 A HN 0.817 nan 8.150 nan 0.000 0.455 187 N N -0.014 118.632 118.700 -0.090 0.000 2.270 187 N HA 0.284 5.024 4.740 0.000 0.000 0.198 187 N C 0.244 175.509 175.510 -0.408 0.000 1.117 187 N CA 0.547 53.388 53.050 -0.348 0.000 0.845 187 N CB -0.430 37.979 38.487 -0.130 0.000 0.980 187 N HN 0.270 nan 8.380 nan 0.000 0.486 188 A N 0.873 123.601 122.820 -0.154 0.000 2.410 188 A HA 0.316 4.636 4.320 0.000 0.000 0.292 188 A C -1.023 176.581 177.584 0.033 0.000 1.232 188 A CA -0.332 51.724 52.037 0.033 0.000 0.893 188 A CB -0.587 18.377 19.000 -0.061 0.000 1.131 188 A HN 0.385 nan 8.150 nan 0.000 0.530 189 Y N 1.928 122.429 120.300 0.334 0.000 2.352 189 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 189 Y C 0.797 176.901 175.900 0.340 0.000 0.992 189 Y CA -0.642 57.580 58.100 0.203 0.000 1.100 189 Y CB 2.171 40.675 38.460 0.073 0.000 1.192 189 Y HN 0.740 nan 8.280 nan 0.000 0.458 190 S N 2.941 118.885 115.700 0.406 0.000 2.451 190 S HA 0.652 5.122 4.470 0.000 0.000 0.301 190 S C -1.171 173.512 174.600 0.137 0.000 1.116 190 S CA -0.707 57.775 58.200 0.471 0.000 1.093 190 S CB 0.609 64.168 63.200 0.598 0.000 1.017 190 S HN 0.444 nan 8.310 nan 0.000 0.482 191 F N 1.911 121.892 119.950 0.051 0.000 2.444 191 F HA 0.647 5.175 4.527 0.000 0.000 0.342 191 F C -0.563 175.142 175.800 -0.158 0.000 1.121 191 F CA -0.655 57.352 58.000 0.012 0.000 0.997 191 F CB 1.285 40.234 39.000 -0.084 0.000 1.130 191 F HN 0.620 nan 8.300 nan 0.000 0.454 192 W N 3.478 124.990 121.300 0.354 0.000 2.864 192 W HA 0.644 5.304 4.660 0.000 0.000 0.343 192 W C -1.110 175.539 176.519 0.216 0.000 1.109 192 W CA -0.954 56.594 57.345 0.338 0.000 1.192 192 W CB 0.874 30.581 29.460 0.411 0.000 1.426 192 W HN 0.168 nan 8.180 nan 0.000 0.529 193 L N 2.948 124.407 121.223 0.394 0.000 2.453 193 L HA 0.375 4.715 4.340 0.000 0.000 0.272 193 L C 0.815 177.827 176.870 0.237 0.000 1.182 193 L CA -0.294 54.678 54.840 0.219 0.000 0.858 193 L CB 0.110 42.240 42.059 0.119 0.000 1.120 193 L HN 0.638 nan 8.230 nan 0.000 0.474 194 A N 2.329 125.244 122.820 0.159 0.000 2.257 194 A HA 0.544 4.864 4.320 0.000 0.000 0.289 194 A C 0.155 177.792 177.584 0.089 0.000 1.095 194 A CA -0.376 51.739 52.037 0.130 0.000 0.836 194 A CB 0.602 19.661 19.000 0.098 0.000 1.111 194 A HN 0.711 nan 8.150 nan 0.000 0.497 195 T N -0.520 114.074 114.554 0.067 0.000 2.767 195 T HA 0.640 4.990 4.350 0.000 0.000 0.288 195 T C -0.389 174.321 174.700 0.017 0.000 0.963 195 T CA -0.148 61.970 62.100 0.030 0.000 1.019 195 T CB -0.038 68.826 68.868 -0.007 0.000 0.923 195 T HN 0.363 nan 8.240 nan 0.000 0.468 196 I N 2.582 123.155 120.570 0.004 0.000 2.436 196 I HA 0.319 4.490 4.170 0.000 0.000 0.289 196 I C 0.225 176.334 176.117 -0.012 0.000 1.010 196 I CA -0.990 60.304 61.300 -0.009 0.000 1.098 196 I CB 1.977 39.960 38.000 -0.027 0.000 1.266 196 I HN 0.657 nan 8.210 nan 0.000 0.434 197 E N 4.967 125.160 120.200 -0.010 0.000 2.338 197 E HA 0.143 4.493 4.350 0.000 0.000 0.272 197 E C 0.896 177.496 176.600 -0.001 0.000 1.029 197 E CA -0.360 56.036 56.400 -0.006 0.000 0.872 197 E CB 1.408 31.106 29.700 -0.002 0.000 1.015 197 E HN 0.467 nan 8.360 nan 0.000 0.417 198 R N 2.159 122.664 120.500 0.007 0.000 2.117 198 R HA -0.201 4.139 4.340 0.000 0.000 0.243 198 R C 1.806 178.132 176.300 0.043 0.000 1.143 198 R CA 2.114 58.228 56.100 0.023 0.000 0.968 198 R CB -0.137 30.179 30.300 0.026 0.000 0.863 198 R HN 0.585 nan 8.270 nan 0.000 0.444 199 S N -0.739 114.982 115.700 0.035 0.000 2.607 199 S HA -0.005 4.465 4.470 0.000 0.000 0.224 199 S C 0.820 175.449 174.600 0.049 0.000 0.969 199 S CA 0.591 58.820 58.200 0.048 0.000 0.927 199 S CB 0.221 63.441 63.200 0.032 0.000 0.772 199 S HN 0.493 nan 8.310 nan 0.000 0.533 200 E N 0.137 120.353 120.200 0.027 0.000 2.583 200 E HA 0.298 4.648 4.350 0.000 0.000 0.213 200 E C 1.116 177.695 176.600 -0.034 0.000 0.989 200 E CA -0.203 56.204 56.400 0.011 0.000 0.991 200 E CB 0.048 29.749 29.700 0.001 0.000 1.040 200 E HN 0.542 nan 8.360 nan 0.000 0.481 201 M N -0.106 119.458 119.600 -0.059 0.000 2.117 201 M HA -0.076 4.404 4.480 0.000 0.000 0.262 201 M C 0.601 176.597 176.300 -0.507 0.000 1.065 201 M CA 1.668 56.802 55.300 -0.276 0.000 1.114 201 M CB -0.063 32.360 32.600 -0.294 0.000 1.361 201 M HN 0.071 nan 8.290 nan 0.000 0.408 202 F N 0.748 120.700 119.950 0.003 0.000 2.942 202 F HA 0.362 4.889 4.527 0.000 0.000 0.324 202 F C 0.029 175.831 175.800 0.003 0.000 1.265 202 F CA -0.324 57.677 58.000 0.002 0.000 1.255 202 F CB 0.106 39.106 39.000 -0.000 0.000 1.048 202 F HN -0.160 nan 8.300 nan 0.000 0.512 203 K N 0.361 120.803 120.400 0.069 0.000 2.435 203 K HA 0.303 4.623 4.320 0.000 0.000 0.251 203 K C -0.509 176.102 176.600 0.019 0.000 0.954 203 K CA -1.306 55.014 56.287 0.054 0.000 0.820 203 K CB 2.726 35.253 32.500 0.045 0.000 1.292 203 K HN -0.037 nan 8.250 nan 0.000 0.436 204 K N 2.590 123.003 120.400 0.022 0.000 2.491 204 K HA 0.042 4.362 4.320 0.000 0.000 0.279 204 K C -2.264 174.337 176.600 0.003 0.000 1.026 204 K CA -0.792 55.501 56.287 0.010 0.000 1.070 204 K CB 0.151 32.659 32.500 0.014 0.000 0.887 204 K HN 0.162 nan 8.250 nan 0.000 0.481 205 P HA 0.019 nan 4.420 nan 0.000 0.268 205 P C -1.143 176.160 177.300 0.004 0.000 1.204 205 P CA -0.047 63.050 63.100 -0.005 0.000 0.768 205 P CB 0.800 32.495 31.700 -0.008 0.000 0.842 206 T N 4.991 119.550 114.554 0.008 0.000 2.723 206 T HA 0.279 4.629 4.350 0.000 0.000 0.297 206 T C -1.929 172.778 174.700 0.010 0.000 0.925 206 T CA -0.945 61.161 62.100 0.010 0.000 1.030 206 T CB -0.390 68.487 68.868 0.014 0.000 0.905 206 T HN 0.294 nan 8.240 nan 0.000 0.502 207 P HA 0.333 nan 4.420 nan 0.000 0.266 207 P C -0.608 176.692 177.300 -0.002 0.000 1.195 207 P CA -0.190 62.912 63.100 0.003 0.000 0.768 207 P CB 0.562 32.263 31.700 0.001 0.000 0.838 208 S N 0.705 116.400 115.700 -0.009 0.000 2.543 208 S HA 0.542 5.012 4.470 0.000 0.000 0.271 208 S C -1.216 173.358 174.600 -0.043 0.000 1.148 208 S CA -0.550 57.634 58.200 -0.027 0.000 0.914 208 S CB 1.000 64.183 63.200 -0.028 0.000 1.096 208 S HN 0.309 nan 8.310 nan 0.000 0.471 209 T N 5.027 119.549 114.554 -0.054 0.000 2.791 209 T HA 0.540 4.891 4.350 0.000 0.000 0.288 209 T C -0.720 173.927 174.700 -0.088 0.000 0.999 209 T CA -0.381 61.685 62.100 -0.056 0.000 0.952 209 T CB 0.458 69.306 68.868 -0.034 0.000 0.938 209 T HN 0.510 nan 8.240 nan 0.000 0.444 210 L N 3.078 124.235 121.223 -0.110 0.000 2.331 210 L HA 0.640 4.980 4.340 0.000 0.000 0.275 210 L C 0.291 177.105 176.870 -0.094 0.000 1.022 210 L CA -1.063 53.685 54.840 -0.153 0.000 0.812 210 L CB 1.607 43.508 42.059 -0.263 0.000 1.257 210 L HN 0.354 nan 8.230 nan 0.000 0.435 211 K N 0.917 121.264 120.400 -0.088 0.000 2.306 211 K HA 0.706 5.026 4.320 0.000 0.000 0.236 211 K C -0.440 176.129 176.600 -0.050 0.000 1.013 211 K CA -0.957 55.298 56.287 -0.052 0.000 0.857 211 K CB 1.825 34.301 32.500 -0.040 0.000 1.214 211 K HN 0.662 nan 8.250 nan 0.000 0.449 212 A N 0.349 123.151 122.820 -0.030 0.000 2.603 212 A HA 0.269 4.589 4.320 0.000 0.000 0.235 212 A C 1.197 178.762 177.584 -0.032 0.000 1.035 212 A CA 1.442 53.464 52.037 -0.025 0.000 0.755 212 A CB -1.070 17.918 19.000 -0.019 0.000 0.954 212 A HN 0.958 nan 8.150 nan 0.000 0.511 213 G N 0.942 109.722 108.800 -0.034 0.000 2.225 213 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 213 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 213 G C 0.546 175.427 174.900 -0.032 0.000 0.988 213 G CA 0.929 46.011 45.100 -0.031 0.000 0.625 213 G HN 1.162 nan 8.290 nan 0.000 0.527 214 E N -0.287 119.883 120.200 -0.050 0.000 2.630 214 E HA 0.392 4.742 4.350 0.000 0.000 0.218 214 E C 2.076 178.632 176.600 -0.074 0.000 0.977 214 E CA -0.100 56.277 56.400 -0.038 0.000 1.038 214 E CB 0.107 29.754 29.700 -0.089 0.000 1.051 214 E HN 0.491 nan 8.360 nan 0.000 0.487 215 L N 0.301 121.440 121.223 -0.139 0.000 2.004 215 L HA 0.036 4.376 4.340 0.000 0.000 0.205 215 L C 2.490 179.068 176.870 -0.487 0.000 1.089 215 L CA 0.760 55.434 54.840 -0.277 0.000 0.756 215 L CB -0.626 41.292 42.059 -0.234 0.000 0.900 215 L HN 0.053 nan 8.230 nan 0.000 0.440 216 R N -0.409 119.667 120.500 -0.707 0.000 2.153 216 R HA -0.220 4.120 4.340 0.000 0.000 0.252 216 R C 2.120 178.270 176.300 -0.251 0.000 1.158 216 R CA 1.966 57.616 56.100 -0.749 0.000 0.975 216 R CB -0.884 29.128 30.300 -0.479 0.000 0.871 216 R HN 0.347 nan 8.270 nan 0.000 0.450 217 T N -0.598 113.889 114.554 -0.112 0.000 3.163 217 T HA -0.063 4.287 4.350 0.000 0.000 0.260 217 T C 0.270 174.841 174.700 -0.215 0.000 1.156 217 T CA 0.813 62.859 62.100 -0.088 0.000 1.072 217 T CB -0.067 68.761 68.868 -0.066 0.000 0.937 217 T HN 0.356 nan 8.240 nan 0.000 0.528 218 H N -0.878 118.101 119.070 -0.152 0.000 2.662 218 H HA 0.476 5.032 4.556 0.000 0.000 0.268 218 H C -0.468 174.810 175.328 -0.083 0.000 1.152 218 H CA -0.336 55.651 56.048 -0.101 0.000 1.072 218 H CB 0.714 30.418 29.762 -0.097 0.000 1.660 218 H HN 0.163 nan 8.280 nan 0.000 0.584 219 V N 0.635 120.536 119.914 -0.023 0.000 2.581 219 V HA 0.252 4.372 4.120 0.000 0.000 0.303 219 V C 0.438 176.614 176.094 0.137 0.000 1.041 219 V CA -1.011 61.323 62.300 0.057 0.000 0.907 219 V CB 1.994 33.769 31.823 -0.081 0.000 0.994 219 V HN 0.336 nan 8.190 nan 0.000 0.442 220 S N 4.833 120.650 115.700 0.195 0.000 2.558 220 S HA 0.235 4.705 4.470 0.000 0.000 0.288 220 S C 0.126 174.828 174.600 0.169 0.000 1.318 220 S CA -0.321 57.980 58.200 0.168 0.000 1.056 220 S CB 0.158 63.478 63.200 0.200 0.000 0.853 220 S HN 0.596 nan 8.310 nan 0.000 0.505 221 R N 1.807 122.340 120.500 0.054 0.000 2.596 221 R HA 0.678 5.018 4.340 0.000 0.000 0.267 221 R C -0.071 176.243 176.300 0.024 0.000 1.026 221 R CA -0.604 55.461 56.100 -0.058 0.000 1.087 221 R CB 0.394 30.601 30.300 -0.155 0.000 1.132 221 R HN 0.897 nan 8.270 nan 0.000 0.531 222 c N -1.302 117.278 118.600 -0.033 0.000 3.291 222 c HA 0.717 5.287 4.570 0.000 0.000 0.316 222 c C -0.900 173.115 174.090 -0.124 0.000 1.391 222 c CA -0.917 55.336 56.329 -0.127 0.000 1.394 222 c CB 1.899 44.297 42.510 -0.186 0.000 1.744 222 c HN 0.800 nan 8.230 nan 0.000 0.461 223 Q N 0.575 120.252 119.800 -0.205 0.000 2.315 223 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 223 Q C -1.842 173.984 176.000 -0.290 0.000 1.053 223 Q CA -0.428 55.266 55.803 -0.183 0.000 0.817 223 Q CB 2.411 31.068 28.738 -0.136 0.000 1.326 223 Q HN 0.786 nan 8.270 nan 0.000 0.423 224 V N 3.356 123.012 119.914 -0.430 0.000 2.407 224 V HA 0.483 4.603 4.120 0.000 0.000 0.278 224 V C -0.431 175.438 176.094 -0.376 0.000 1.037 224 V CA -0.363 61.593 62.300 -0.573 0.000 0.900 224 V CB 0.947 31.993 31.823 -1.296 0.000 0.983 224 V HN 0.872 nan 8.190 nan 0.000 0.459 225 c N 5.491 123.966 118.600 -0.208 0.000 2.779 225 c HA 0.768 5.338 4.570 0.000 0.000 0.314 225 c C -0.075 174.135 174.090 0.200 0.000 1.231 225 c CA -0.907 55.421 56.329 -0.002 0.000 1.652 225 c CB 1.571 44.110 42.510 0.049 0.000 2.198 225 c HN 0.916 nan 8.230 nan 0.000 0.483 226 M N 1.862 121.590 119.600 0.213 0.000 2.395 226 M HA 0.547 5.028 4.480 0.000 0.000 0.307 226 M C -0.114 176.079 176.300 -0.178 0.000 1.091 226 M CA -0.321 55.025 55.300 0.077 0.000 0.919 226 M CB 1.419 34.000 32.600 -0.031 0.000 1.662 226 M HN 0.860 nan 8.290 nan 0.000 0.440 227 R N 0.000 119.999 120.500 -0.836 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.359 56.100 -1.234 0.000 0.921 227 R CB 0.000 29.403 30.300 -1.496 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535