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 1yu1_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGN WSNTSHSGSR DATA SEQUENCE AALWYVGPSN SFAGIGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.106 176.094 0.020 0.000 1.182 5 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 5 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 6 Q N 3.487 123.273 119.800 -0.023 0.000 2.309 6 Q HA 0.752 5.092 4.340 0.000 0.000 0.264 6 Q C -1.256 174.729 176.000 -0.026 0.000 1.008 6 Q CA -0.526 55.309 55.803 0.054 0.000 0.853 6 Q CB 2.906 31.668 28.738 0.039 0.000 1.314 6 Q HN 0.615 nan 8.270 nan 0.000 0.448 7 F N 0.454 120.405 119.950 0.001 0.000 2.380 7 F HA 0.373 4.900 4.527 0.000 0.000 0.321 7 F C 0.782 176.580 175.800 -0.004 0.000 1.103 7 F CA -0.750 57.251 58.000 0.000 0.000 1.067 7 F CB 0.960 39.963 39.000 0.005 0.000 1.265 7 F HN 0.395 nan 8.300 nan 0.000 0.517 8 R N 0.806 121.401 120.500 0.158 0.000 2.570 8 R HA 0.469 4.809 4.340 0.000 0.000 0.277 8 R C -0.440 175.921 176.300 0.102 0.000 1.039 8 R CA 0.392 56.536 56.100 0.073 0.000 1.065 8 R CB -0.039 30.277 30.300 0.028 0.000 0.964 8 R HN 0.801 nan 8.270 nan 0.000 0.428 9 G N 0.887 109.722 108.800 0.058 0.000 2.692 9 G HA2 0.648 4.608 3.960 0.000 0.000 0.291 9 G HA3 0.648 4.608 3.960 0.000 0.000 0.291 9 G C -1.323 173.625 174.900 0.081 0.000 1.423 9 G CA -0.448 44.714 45.100 0.104 0.000 0.843 9 G HN 0.859 nan 8.290 nan 0.000 0.486 10 G N -1.040 107.865 108.800 0.176 0.000 2.660 10 G HA2 0.753 4.713 3.960 0.000 0.000 0.290 10 G HA3 0.753 4.713 3.960 0.000 0.000 0.290 10 G C 0.056 174.997 174.900 0.067 0.000 1.432 10 G CA 0.454 45.632 45.100 0.130 0.000 0.807 10 G HN 1.290 nan 8.290 nan 0.000 0.485 11 T N -2.372 112.211 114.554 0.048 0.000 2.667 11 T HA 0.293 4.643 4.350 0.000 0.000 0.305 11 T C 1.532 176.226 174.700 -0.010 0.000 1.022 11 T CA 1.019 63.117 62.100 -0.004 0.000 0.995 11 T CB 0.515 69.390 68.868 0.012 0.000 1.026 11 T HN 0.343 nan 8.240 nan 0.000 0.527 12 T N 0.740 115.274 114.554 -0.032 0.000 2.821 12 T HA 0.064 4.414 4.350 0.000 0.000 0.267 12 T C 2.389 177.134 174.700 0.075 0.000 1.046 12 T CA 1.110 63.207 62.100 -0.005 0.000 1.139 12 T CB -0.826 68.032 68.868 -0.016 0.000 0.871 12 T HN 0.758 nan 8.240 nan 0.000 0.454 13 A N 1.375 124.229 122.820 0.056 0.000 1.898 13 A HA -0.141 4.179 4.320 0.000 0.000 0.216 13 A C 2.252 179.886 177.584 0.085 0.000 1.181 13 A CA 1.418 53.491 52.037 0.059 0.000 0.620 13 A CB -0.603 18.419 19.000 0.037 0.000 0.819 13 A HN 0.509 nan 8.150 nan 0.000 0.442 14 Q N -1.512 118.348 119.800 0.100 0.000 2.167 14 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 14 Q C 1.915 178.011 176.000 0.160 0.000 0.970 14 Q CA 1.610 57.474 55.803 0.102 0.000 0.855 14 Q CB -0.219 28.565 28.738 0.076 0.000 0.911 14 Q HN 0.822 nan 8.270 nan 0.000 0.438 15 H N -0.400 118.711 119.070 0.070 0.000 2.462 15 H HA 0.037 4.593 4.556 0.000 0.000 0.292 15 H C 1.767 177.174 175.328 0.131 0.000 1.049 15 H CA 1.152 57.287 56.048 0.146 0.000 1.334 15 H CB -0.004 29.833 29.762 0.124 0.000 1.404 15 H HN 0.314 nan 8.280 nan 0.000 0.544 16 A N -0.200 122.721 122.820 0.169 0.000 1.969 16 A HA -0.114 4.206 4.320 0.000 0.000 0.218 16 A C 2.125 179.739 177.584 0.049 0.000 1.169 16 A CA 1.785 53.870 52.037 0.081 0.000 0.635 16 A CB -0.538 18.496 19.000 0.057 0.000 0.810 16 A HN 0.519 nan 8.150 nan 0.000 0.445 17 T N -4.372 110.230 114.554 0.080 0.000 3.145 17 T HA 0.391 4.741 4.350 0.000 0.000 0.255 17 T C -0.141 174.622 174.700 0.106 0.000 1.039 17 T CA -0.390 61.748 62.100 0.063 0.000 0.928 17 T CB -0.451 68.454 68.868 0.061 0.000 1.029 17 T HN 0.174 nan 8.240 nan 0.000 0.554 18 F N 2.634 122.546 119.950 -0.063 0.000 2.426 18 F HA 0.583 5.110 4.527 0.000 0.000 0.348 18 F C -0.740 174.990 175.800 -0.115 0.000 1.124 18 F CA -0.896 57.060 58.000 -0.073 0.000 1.008 18 F CB 1.770 40.715 39.000 -0.092 0.000 1.139 18 F HN -0.079 nan 8.300 nan 0.000 0.452 19 T N 5.749 119.826 114.554 -0.794 0.000 2.874 19 T HA 0.508 4.858 4.350 0.000 0.000 0.321 19 T C 0.447 174.587 174.700 -0.934 0.000 1.075 19 T CA -0.540 61.119 62.100 -0.734 0.000 0.966 19 T CB 0.672 69.320 68.868 -0.365 0.000 1.001 19 T HN 0.865 nan 8.240 nan 0.000 0.476 20 G N 1.883 110.253 108.800 -0.717 0.000 2.572 20 G HA2 0.577 4.537 3.960 0.000 0.000 0.261 20 G HA3 0.577 4.537 3.960 0.000 0.000 0.261 20 G C 0.273 175.158 174.900 -0.025 0.000 1.197 20 G CA -0.745 44.244 45.100 -0.185 0.000 0.870 20 G HN 0.937 nan 8.290 nan 0.000 0.548 21 A N -0.041 122.798 122.820 0.030 0.000 2.429 21 A HA 0.585 4.905 4.320 0.000 0.000 0.242 21 A C 1.125 178.755 177.584 0.076 0.000 1.088 21 A CA 0.389 52.449 52.037 0.039 0.000 0.784 21 A CB -0.159 18.868 19.000 0.046 0.000 1.038 21 A HN 1.953 nan 8.150 nan 0.000 0.501 22 A N 0.448 123.303 122.820 0.059 0.000 2.520 22 A HA 0.448 4.768 4.320 0.000 0.000 0.245 22 A C 1.095 178.721 177.584 0.070 0.000 1.072 22 A CA 0.487 52.565 52.037 0.068 0.000 0.761 22 A CB -0.456 18.569 19.000 0.043 0.000 1.004 22 A HN 1.182 nan 8.150 nan 0.000 0.499 23 R N -0.367 120.183 120.500 0.082 0.000 3.989 23 R HA -0.170 4.170 4.340 0.000 0.000 0.377 23 R C 0.175 176.522 176.300 0.079 0.000 1.158 23 R CA 1.429 57.572 56.100 0.071 0.000 1.035 23 R CB -1.813 28.516 30.300 0.049 0.000 1.557 23 R HN 0.918 nan 8.270 nan 0.000 0.551 24 E N 1.377 121.631 120.200 0.089 0.000 2.331 24 E HA 0.366 4.716 4.350 0.000 0.000 0.272 24 E C -0.513 176.091 176.600 0.007 0.000 1.036 24 E CA -0.262 56.177 56.400 0.064 0.000 0.864 24 E CB 0.662 30.400 29.700 0.063 0.000 1.035 24 E HN 0.192 nan 8.360 nan 0.000 0.408 25 I N 4.198 124.786 120.570 0.031 0.000 2.410 25 I HA 0.196 4.366 4.170 0.000 0.000 0.286 25 I C 0.104 176.233 176.117 0.020 0.000 1.009 25 I CA -0.439 60.857 61.300 -0.007 0.000 1.111 25 I CB 1.793 39.790 38.000 -0.006 0.000 1.262 25 I HN 0.568 nan 8.210 nan 0.000 0.443 26 T N 2.791 117.314 114.554 -0.051 0.000 2.938 26 T HA 0.731 5.081 4.350 0.000 0.000 0.285 26 T C -0.502 174.266 174.700 0.114 0.000 1.028 26 T CA -0.799 61.343 62.100 0.071 0.000 1.005 26 T CB 2.126 71.030 68.868 0.060 0.000 1.157 26 T HN 0.140 nan 8.240 nan 0.000 0.550 27 V N 1.838 121.842 119.914 0.150 0.000 2.376 27 V HA 0.334 4.454 4.120 0.000 0.000 0.287 27 V C -0.420 175.675 176.094 0.000 0.000 1.015 27 V CA -0.886 61.449 62.300 0.059 0.000 0.834 27 V CB 1.315 33.160 31.823 0.036 0.000 1.001 27 V HN 1.018 nan 8.190 nan 0.000 0.428 28 D N 3.679 123.984 120.400 -0.159 0.000 2.346 28 D HA 0.046 4.686 4.640 0.000 0.000 0.260 28 D C 1.363 177.574 176.300 -0.148 0.000 1.252 28 D CA 0.346 54.133 54.000 -0.354 0.000 0.895 28 D CB 1.832 42.403 40.800 -0.382 0.000 1.097 28 D HN 0.724 nan 8.370 nan 0.000 0.489 29 T N 0.405 114.894 114.554 -0.108 0.000 3.067 29 T HA -0.058 4.292 4.350 0.000 0.000 0.261 29 T C 1.060 175.735 174.700 -0.042 0.000 1.110 29 T CA 0.257 62.328 62.100 -0.047 0.000 1.113 29 T CB 0.278 69.134 68.868 -0.020 0.000 0.917 29 T HN 0.172 nan 8.240 nan 0.000 0.499 30 D N 2.164 122.529 120.400 -0.057 0.000 2.103 30 D HA 0.013 4.653 4.640 0.000 0.000 0.199 30 D C 2.042 178.320 176.300 -0.036 0.000 0.978 30 D CA 1.090 55.066 54.000 -0.040 0.000 0.829 30 D CB -0.067 40.709 40.800 -0.040 0.000 0.981 30 D HN 0.455 nan 8.370 nan 0.000 0.464 31 K N 0.046 120.415 120.400 -0.051 0.000 2.365 31 K HA 0.058 4.378 4.320 0.000 0.000 0.197 31 K C -0.187 176.399 176.600 -0.025 0.000 1.042 31 K CA -0.013 56.253 56.287 -0.035 0.000 0.987 31 K CB -0.021 32.454 32.500 -0.041 0.000 0.779 31 K HN 0.075 nan 8.250 nan 0.000 0.484 32 N N 1.265 119.947 118.700 -0.031 0.000 2.705 32 N HA -0.193 4.547 4.740 0.000 0.000 0.255 32 N C -0.751 174.747 175.510 -0.019 0.000 1.008 32 N CA 0.819 53.856 53.050 -0.021 0.000 0.742 32 N CB -0.645 37.837 38.487 -0.008 0.000 0.906 32 N HN 0.157 nan 8.380 nan 0.000 0.541 33 T N -1.349 113.188 114.554 -0.029 0.000 2.865 33 T HA 0.624 4.974 4.350 0.000 0.000 0.294 33 T C -0.452 174.234 174.700 -0.022 0.000 1.119 33 T CA -0.622 61.467 62.100 -0.019 0.000 1.007 33 T CB 1.513 70.379 68.868 -0.002 0.000 1.225 33 T HN -0.064 nan 8.240 nan 0.000 0.515 34 V N 2.333 122.238 119.914 -0.015 0.000 2.644 34 V HA 0.593 4.713 4.120 0.000 0.000 0.295 34 V C -0.368 175.763 176.094 0.063 0.000 1.053 34 V CA -0.336 61.956 62.300 -0.012 0.000 0.987 34 V CB 1.662 33.451 31.823 -0.056 0.000 1.006 34 V HN 0.690 nan 8.190 nan 0.000 0.472 35 V N 4.956 124.941 119.914 0.120 0.000 2.483 35 V HA 0.398 4.518 4.120 0.000 0.000 0.297 35 V C -0.272 175.979 176.094 0.262 0.000 1.027 35 V CA -0.617 61.833 62.300 0.251 0.000 0.855 35 V CB 1.830 33.916 31.823 0.438 0.000 0.995 35 V HN 0.573 nan 8.190 nan 0.000 0.424 36 V N 5.012 125.130 119.914 0.340 0.000 2.509 36 V HA 0.463 4.583 4.120 0.000 0.000 0.284 36 V C -0.043 176.420 176.094 0.615 0.000 1.047 36 V CA -0.362 62.139 62.300 0.335 0.000 0.952 36 V CB 1.064 33.015 31.823 0.214 0.000 0.988 36 V HN 0.852 nan 8.190 nan 0.000 0.469 37 H N 2.906 122.100 119.070 0.206 0.000 2.710 37 H HA 0.412 4.968 4.556 0.000 0.000 0.361 37 H C -0.430 174.996 175.328 0.163 0.000 1.175 37 H CA -0.667 55.492 56.048 0.186 0.000 1.206 37 H CB 2.657 32.456 29.762 0.062 0.000 1.750 37 H HN 0.801 nan 8.280 nan 0.000 0.553 38 D N -0.275 120.275 120.400 0.251 0.000 2.525 38 D HA 0.097 4.737 4.640 0.000 0.000 0.231 38 D C 1.323 177.670 176.300 0.079 0.000 1.216 38 D CA 0.530 54.628 54.000 0.163 0.000 0.813 38 D CB 0.644 41.579 40.800 0.225 0.000 1.108 38 D HN 0.935 nan 8.370 nan 0.000 0.524 39 G N 0.031 108.852 108.800 0.034 0.000 2.157 39 G HA2 -0.098 3.862 3.960 0.000 0.000 0.239 39 G HA3 -0.098 3.862 3.960 0.000 0.000 0.239 39 G C 0.805 175.681 174.900 -0.039 0.000 0.982 39 G CA 0.331 45.423 45.100 -0.013 0.000 0.650 39 G HN 1.049 nan 8.290 nan 0.000 0.527 40 A N -1.736 121.058 122.820 -0.045 0.000 1.704 40 A HA 0.556 4.876 4.320 0.000 0.000 0.205 40 A C 0.892 178.424 177.584 -0.086 0.000 1.837 40 A CA 1.502 53.510 52.037 -0.048 0.000 1.364 40 A CB 0.132 19.129 19.000 -0.004 0.000 1.377 40 A HN 0.845 nan 8.150 nan 0.000 0.390 41 T N 2.680 117.176 114.554 -0.096 0.000 2.738 41 T HA 0.525 4.875 4.350 0.000 0.000 0.293 41 T C 0.353 174.865 174.700 -0.313 0.000 0.913 41 T CA 0.472 62.457 62.100 -0.192 0.000 1.103 41 T CB 0.816 69.528 68.868 -0.260 0.000 0.880 41 T HN 0.728 nan 8.240 nan 0.000 0.526 42 A N 2.923 125.598 122.820 -0.242 0.000 2.524 42 A HA 0.524 4.844 4.320 0.000 0.000 0.250 42 A C 1.611 179.035 177.584 -0.266 0.000 1.078 42 A CA 0.294 52.190 52.037 -0.235 0.000 0.761 42 A CB -0.672 18.246 19.000 -0.137 0.000 1.012 42 A HN 1.432 nan 8.150 nan 0.000 0.500 43 G N 1.459 110.100 108.800 -0.265 0.000 2.258 43 G HA2 0.191 4.151 3.960 0.000 0.000 0.233 43 G HA3 0.191 4.151 3.960 0.000 0.000 0.233 43 G C 1.746 176.469 174.900 -0.295 0.000 1.006 43 G CA 0.723 45.714 45.100 -0.182 0.000 0.620 43 G HN 3.044 nan 8.290 nan 0.000 0.511 44 G N -0.683 107.742 108.800 -0.625 0.000 2.598 44 G HA2 0.133 4.093 3.960 0.000 0.000 0.244 44 G HA3 0.133 4.093 3.960 0.000 0.000 0.244 44 G C -0.233 174.280 174.900 -0.645 0.000 1.302 44 G CA 0.178 44.870 45.100 -0.679 0.000 0.903 44 G HN 1.397 nan 8.290 nan 0.000 0.575 45 F N 1.289 121.291 119.950 0.085 0.000 2.691 45 F HA 0.484 5.011 4.527 0.000 0.000 0.371 45 F C -2.077 173.786 175.800 0.104 0.000 1.159 45 F CA -1.467 56.578 58.000 0.076 0.000 1.174 45 F CB 2.089 41.123 39.000 0.057 0.000 1.419 45 F HN 0.188 nan 8.300 nan 0.000 0.514 46 P HA 0.109 nan 4.420 nan 0.000 0.266 46 P C -0.241 177.136 177.300 0.129 0.000 1.195 46 P CA 0.169 63.359 63.100 0.149 0.000 0.768 46 P CB 0.840 32.596 31.700 0.093 0.000 0.838 47 L N 1.390 122.670 121.223 0.095 0.000 2.387 47 L HA 0.645 4.985 4.340 0.000 0.000 0.266 47 L C 0.738 177.639 176.870 0.052 0.000 1.059 47 L CA -1.230 53.651 54.840 0.068 0.000 0.801 47 L CB 0.879 42.966 42.059 0.046 0.000 1.223 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 A N 1.568 124.416 122.820 0.048 0.000 2.331 48 A HA 0.448 4.768 4.320 0.000 0.000 0.283 48 A C -0.051 177.564 177.584 0.053 0.000 1.142 48 A CA -0.594 51.474 52.037 0.051 0.000 0.812 48 A CB 0.368 19.402 19.000 0.056 0.000 1.074 48 A HN 0.619 nan 8.150 nan 0.000 0.497 49 R N 0.639 121.173 120.500 0.057 0.000 2.694 49 R HA 0.054 4.394 4.340 0.000 0.000 0.268 49 R C 0.992 177.369 176.300 0.128 0.000 1.061 49 R CA -0.038 56.105 56.100 0.073 0.000 1.133 49 R CB 0.233 30.564 30.300 0.053 0.000 1.020 49 R HN 1.028 nan 8.270 nan 0.000 0.475 50 H N 1.208 120.287 119.070 0.014 0.000 2.457 50 H HA -0.105 4.451 4.556 0.000 0.000 0.294 50 H C 0.432 175.774 175.328 0.023 0.000 1.064 50 H CA 0.712 56.772 56.048 0.018 0.000 1.330 50 H CB 0.630 30.402 29.762 0.017 0.000 1.395 50 H HN 0.496 nan 8.280 nan 0.000 0.541 51 D N 0.809 121.223 120.400 0.023 0.000 2.190 51 D HA -0.157 4.483 4.640 0.000 0.000 0.200 51 D C 1.982 178.266 176.300 -0.026 0.000 0.992 51 D CA 0.778 54.751 54.000 -0.044 0.000 0.854 51 D CB -0.090 40.705 40.800 -0.008 0.000 0.936 51 D HN 0.455 nan 8.370 nan 0.000 0.462 52 L N 0.429 121.665 121.223 0.022 0.000 2.599 52 L HA -0.003 4.337 4.340 0.000 0.000 0.230 52 L C 1.610 178.509 176.870 0.048 0.000 1.141 52 L CA 0.175 55.035 54.840 0.033 0.000 0.877 52 L CB 0.285 42.371 42.059 0.044 0.000 1.009 52 L HN -0.031 nan 8.230 nan 0.000 0.447 53 V N -4.848 115.102 119.914 0.061 0.000 3.176 53 V HA 0.223 4.343 4.120 0.000 0.000 0.332 53 V C 0.720 176.830 176.094 0.028 0.000 1.414 53 V CA -0.686 61.664 62.300 0.084 0.000 1.133 53 V CB -0.420 31.500 31.823 0.161 0.000 1.088 53 V HN 0.100 nan 8.190 nan 0.000 0.473 54 K N 2.047 122.408 120.400 -0.064 0.000 2.436 54 K HA 0.278 4.598 4.320 0.000 0.000 0.275 54 K C 1.319 177.921 176.600 0.004 0.000 0.999 54 K CA 1.171 57.406 56.287 -0.087 0.000 0.980 54 K CB 0.500 32.938 32.500 -0.105 0.000 0.919 54 K HN 0.810 nan 8.250 nan 0.000 0.484 55 T N -2.040 112.531 114.554 0.028 0.000 6.885 55 T HA -0.257 4.093 4.350 0.000 0.000 0.286 55 T C 0.229 175.002 174.700 0.122 0.000 2.119 55 T CA 0.560 62.700 62.100 0.067 0.000 3.358 55 T CB -2.006 66.891 68.868 0.048 0.000 1.764 55 T HN 0.788 nan 8.240 nan 0.000 1.202 56 A N 0.689 123.586 122.820 0.129 0.000 2.531 56 A HA 0.558 4.878 4.320 0.000 0.000 0.236 56 A C -0.128 177.615 177.584 0.265 0.000 1.062 56 A CA 0.541 52.677 52.037 0.165 0.000 0.760 56 A CB -0.099 18.982 19.000 0.135 0.000 0.995 56 A HN 1.560 nan 8.150 nan 0.000 0.501 57 F N 2.676 122.662 119.950 0.060 0.000 3.152 57 F HA 0.531 5.058 4.527 0.000 0.000 0.367 57 F C -1.251 174.579 175.800 0.050 0.000 1.272 57 F CA -0.709 57.327 58.000 0.060 0.000 1.172 57 F CB 0.828 39.865 39.000 0.062 0.000 1.552 57 F HN 0.411 nan 8.300 nan 0.000 0.616 58 I N 5.594 125.978 120.570 -0.311 0.000 2.433 58 I HA 0.453 4.623 4.170 0.000 0.000 0.292 58 I C -0.770 175.122 176.117 -0.375 0.000 1.001 58 I CA -0.621 60.529 61.300 -0.250 0.000 1.119 58 I CB 2.049 39.991 38.000 -0.098 0.000 1.289 58 I HN 0.409 nan 8.210 nan 0.000 0.438 59 K N 3.492 123.707 120.400 -0.308 0.000 2.259 59 K HA 0.647 4.967 4.320 0.000 0.000 0.249 59 K C 0.607 177.120 176.600 -0.146 0.000 0.942 59 K CA -0.609 55.514 56.287 -0.274 0.000 0.816 59 K CB 2.110 34.438 32.500 -0.286 0.000 1.155 59 K HN 0.650 nan 8.250 nan 0.000 0.428 60 A N 1.197 123.945 122.820 -0.121 0.000 1.933 60 A HA -0.122 4.198 4.320 0.000 0.000 0.218 60 A C 0.486 178.031 177.584 -0.064 0.000 1.175 60 A CA 1.619 53.611 52.037 -0.076 0.000 0.628 60 A CB -0.145 18.817 19.000 -0.063 0.000 0.814 60 A HN 0.698 nan 8.150 nan 0.000 0.444 61 D N -1.113 119.237 120.400 -0.082 0.000 2.446 61 D HA 0.331 4.971 4.640 0.000 0.000 0.251 61 D C 0.497 176.761 176.300 -0.061 0.000 1.137 61 D CA -0.350 53.613 54.000 -0.062 0.000 0.890 61 D CB 0.722 41.479 40.800 -0.071 0.000 1.071 61 D HN 0.173 nan 8.370 nan 0.000 0.528 62 K N 0.684 121.077 120.400 -0.011 0.000 2.365 62 K HA -0.046 4.274 4.320 0.000 0.000 0.199 62 K C 1.566 178.243 176.600 0.128 0.000 1.045 62 K CA 0.653 56.968 56.287 0.046 0.000 0.962 62 K CB 0.225 32.765 32.500 0.066 0.000 0.759 62 K HN 0.342 nan 8.250 nan 0.000 0.469 63 S N -0.085 115.673 115.700 0.097 0.000 2.603 63 S HA 0.178 4.648 4.470 0.000 0.000 0.220 63 S C 0.578 175.260 174.600 0.138 0.000 0.967 63 S CA -0.292 58.010 58.200 0.170 0.000 0.920 63 S CB 0.196 63.460 63.200 0.106 0.000 0.773 63 S HN 0.179 nan 8.310 nan 0.000 0.529 64 A N 0.565 123.311 122.820 -0.124 0.000 2.430 64 A HA 0.768 5.088 4.320 0.000 0.000 0.300 64 A C -0.243 176.791 177.584 -0.916 0.000 1.124 64 A CA -0.684 51.059 52.037 -0.490 0.000 0.766 64 A CB 1.327 20.177 19.000 -0.250 0.000 1.328 64 A HN 0.429 nan 8.150 nan 0.000 0.424 65 V N 0.851 119.992 119.914 -1.287 0.000 3.139 65 V HA 0.350 4.471 4.120 0.000 0.000 0.307 65 V C 1.446 177.245 176.094 -0.493 0.000 1.095 65 V CA 0.900 62.714 62.300 -0.810 0.000 1.160 65 V CB 1.389 33.033 31.823 -0.298 0.000 1.003 65 V HN 1.461 nan 8.190 nan 0.000 0.489 66 A N 5.050 127.497 122.820 -0.622 0.000 2.235 66 A HA 0.298 4.618 4.320 0.000 0.000 0.208 66 A C 0.270 177.362 177.584 -0.820 0.000 1.172 66 A CA 0.473 52.047 52.037 -0.772 0.000 0.786 66 A CB -0.451 18.024 19.000 -0.875 0.000 0.804 66 A HN 0.654 nan 8.150 nan 0.000 0.479 67 F N -2.033 117.872 119.950 -0.075 0.000 2.577 67 F HA 0.587 5.114 4.527 0.000 0.000 0.318 67 F C 0.161 175.906 175.800 -0.092 0.000 1.065 67 F CA -0.947 57.000 58.000 -0.090 0.000 0.929 67 F CB 1.595 40.550 39.000 -0.076 0.000 1.237 67 F HN -0.306 nan 8.300 nan 0.000 0.468 68 T N 1.343 115.948 114.554 0.085 0.000 2.824 68 T HA 0.361 4.711 4.350 0.000 0.000 0.282 68 T C -0.449 174.228 174.700 -0.039 0.000 0.993 68 T CA -0.738 61.361 62.100 -0.001 0.000 0.967 68 T CB 1.382 70.232 68.868 -0.031 0.000 0.960 68 T HN 0.515 nan 8.240 nan 0.000 0.441 69 R N 1.946 122.404 120.500 -0.071 0.000 2.401 69 R HA 0.238 4.578 4.340 0.000 0.000 0.299 69 R C 0.998 177.239 176.300 -0.098 0.000 1.064 69 R CA 0.163 56.193 56.100 -0.117 0.000 1.000 69 R CB 0.303 30.524 30.300 -0.132 0.000 0.973 69 R HN 0.818 nan 8.270 nan 0.000 0.438 70 T N 0.108 114.601 114.554 -0.102 0.000 3.044 70 T HA 0.362 4.712 4.350 0.000 0.000 0.260 70 T C 0.554 175.210 174.700 -0.073 0.000 1.019 70 T CA 0.056 62.109 62.100 -0.078 0.000 0.921 70 T CB 0.865 69.691 68.868 -0.071 0.000 1.053 70 T HN 0.650 nan 8.240 nan 0.000 0.533 71 G N 0.556 109.305 108.800 -0.084 0.000 2.328 71 G HA2 0.300 4.261 3.960 0.000 0.000 0.295 71 G HA3 0.300 4.261 3.960 0.000 0.000 0.295 71 G C -0.499 174.361 174.900 -0.068 0.000 1.413 71 G CA -0.699 44.361 45.100 -0.067 0.000 0.817 71 G HN -0.110 nan 8.290 nan 0.000 0.546 72 N N -0.250 118.426 118.700 -0.040 0.000 2.205 72 N HA -0.020 4.720 4.740 0.000 0.000 0.186 72 N C 1.649 177.192 175.510 0.055 0.000 1.015 72 N CA 1.808 54.851 53.050 -0.013 0.000 0.862 72 N CB 0.043 38.529 38.487 -0.001 0.000 0.986 72 N HN 0.900 nan 8.380 nan 0.000 0.429 73 A N -0.849 121.983 122.820 0.019 0.000 2.624 73 A HA 0.298 4.618 4.320 0.000 0.000 0.287 73 A C 0.120 177.635 177.584 -0.114 0.000 1.087 73 A CA -0.227 51.810 52.037 -0.000 0.000 0.964 73 A CB 0.002 19.010 19.000 0.014 0.000 1.231 73 A HN 0.206 nan 8.150 nan 0.000 0.551 74 T N -2.911 111.561 114.554 -0.136 0.000 2.906 74 T HA 0.859 5.209 4.350 0.000 0.000 0.295 74 T C -0.531 174.048 174.700 -0.203 0.000 1.061 74 T CA -0.131 61.876 62.100 -0.156 0.000 1.000 74 T CB 1.877 70.684 68.868 -0.101 0.000 1.103 74 T HN 1.408 nan 8.240 nan 0.000 0.486 75 A N 1.069 123.766 122.820 -0.206 0.000 2.610 75 A HA 0.860 5.180 4.320 0.000 0.000 0.291 75 A C -0.769 176.734 177.584 -0.133 0.000 1.086 75 A CA -0.918 51.004 52.037 -0.191 0.000 0.677 75 A CB 1.509 20.331 19.000 -0.298 0.000 1.278 75 A HN 0.916 nan 8.150 nan 0.000 0.414 76 S N -0.156 115.496 115.700 -0.080 0.000 2.568 76 S HA 0.645 5.115 4.470 0.000 0.000 0.293 76 S C -0.631 173.979 174.600 0.018 0.000 1.089 76 S CA -0.379 57.787 58.200 -0.058 0.000 0.945 76 S CB 1.534 64.703 63.200 -0.052 0.000 1.077 76 S HN 0.794 nan 8.310 nan 0.000 0.485 77 I N 2.110 122.655 120.570 -0.041 0.000 2.472 77 I HA 0.334 4.504 4.170 0.000 0.000 0.290 77 I C -0.281 175.765 176.117 -0.119 0.000 1.016 77 I CA -0.462 60.828 61.300 -0.017 0.000 1.348 77 I CB 0.620 38.461 38.000 -0.266 0.000 1.417 77 I HN 0.500 nan 8.210 nan 0.000 0.521 78 K N 5.684 126.016 120.400 -0.113 0.000 2.154 78 K HA 0.493 4.813 4.320 0.000 0.000 0.264 78 K C -0.119 176.456 176.600 -0.042 0.000 1.008 78 K CA -0.638 55.598 56.287 -0.086 0.000 0.937 78 K CB 1.114 33.543 32.500 -0.118 0.000 1.002 78 K HN 0.715 nan 8.250 nan 0.000 0.469 79 A N 0.917 123.730 122.820 -0.010 0.000 2.555 79 A HA 0.328 4.648 4.320 0.000 0.000 0.233 79 A C 1.214 178.800 177.584 0.003 0.000 1.060 79 A CA 0.876 52.928 52.037 0.026 0.000 0.759 79 A CB -0.685 18.323 19.000 0.013 0.000 0.995 79 A HN 0.950 nan 8.150 nan 0.000 0.506 80 G N 1.169 109.983 108.800 0.024 0.000 2.162 80 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 80 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 80 G C 0.388 175.271 174.900 -0.028 0.000 0.976 80 G CA 0.627 45.722 45.100 -0.009 0.000 0.655 80 G HN 1.264 nan 8.290 nan 0.000 0.533 81 T N 1.133 115.696 114.554 0.016 0.000 2.794 81 T HA 0.593 4.943 4.350 0.000 0.000 0.296 81 T C 0.419 175.160 174.700 0.068 0.000 0.949 81 T CA 0.231 62.317 62.100 -0.023 0.000 1.101 81 T CB 1.256 70.123 68.868 -0.001 0.000 0.905 81 T HN 0.332 nan 8.240 nan 0.000 0.516 82 I N 3.477 124.017 120.570 -0.051 0.000 2.436 82 I HA 0.499 4.669 4.170 0.000 0.000 0.289 82 I C -0.706 175.440 176.117 0.048 0.000 1.010 82 I CA -0.995 60.304 61.300 -0.003 0.000 1.098 82 I CB 1.932 39.915 38.000 -0.028 0.000 1.266 82 I HN 0.269 nan 8.210 nan 0.000 0.434 83 V N 5.024 125.020 119.914 0.137 0.000 2.577 83 V HA 0.351 4.471 4.120 0.000 0.000 0.303 83 V C -0.147 176.056 176.094 0.182 0.000 1.042 83 V CA -0.739 61.713 62.300 0.253 0.000 0.872 83 V CB 2.060 34.096 31.823 0.354 0.000 0.998 83 V HN 0.635 nan 8.190 nan 0.000 0.423 84 E N 2.875 123.190 120.200 0.192 0.000 2.283 84 E HA 0.560 4.910 4.350 0.000 0.000 0.278 84 E C -1.406 175.274 176.600 0.133 0.000 1.027 84 E CA -0.084 56.414 56.400 0.163 0.000 0.843 84 E CB 1.862 31.654 29.700 0.153 0.000 1.062 84 E HN 0.589 nan 8.360 nan 0.000 0.401 85 V N 5.694 125.678 119.914 0.116 0.000 2.697 85 V HA 0.199 4.319 4.120 0.000 0.000 0.296 85 V C -0.536 175.608 176.094 0.084 0.000 1.140 85 V CA -0.348 62.009 62.300 0.095 0.000 0.921 85 V CB 1.330 33.217 31.823 0.107 0.000 1.036 85 V HN 0.915 nan 8.190 nan 0.000 0.438 86 N N 4.707 123.442 118.700 0.059 0.000 2.740 86 N HA -0.143 4.597 4.740 0.000 0.000 0.248 86 N C 1.026 176.573 175.510 0.061 0.000 1.062 86 N CA 2.038 55.120 53.050 0.053 0.000 0.704 86 N CB -1.096 37.431 38.487 0.066 0.000 0.968 86 N HN 2.419 nan 8.380 nan 0.000 0.547 87 G N -1.692 107.136 108.800 0.047 0.000 2.179 87 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 87 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 87 G C -0.041 175.058 174.900 0.333 0.000 0.977 87 G CA 0.915 46.086 45.100 0.119 0.000 0.641 87 G HN 0.684 nan 8.290 nan 0.000 0.533 88 K N -0.500 120.036 120.400 0.226 0.000 2.281 88 K HA 0.763 5.083 4.320 0.000 0.000 0.242 88 K C -0.553 176.132 176.600 0.143 0.000 0.971 88 K CA -1.008 55.373 56.287 0.156 0.000 0.834 88 K CB 2.598 35.150 32.500 0.086 0.000 1.181 88 K HN 0.158 nan 8.250 nan 0.000 0.435 89 L N 1.744 123.001 121.223 0.058 0.000 2.282 89 L HA 0.419 4.759 4.340 0.000 0.000 0.288 89 L C -1.397 175.460 176.870 -0.021 0.000 1.033 89 L CA -0.820 54.036 54.840 0.028 0.000 0.807 89 L CB 1.197 43.243 42.059 -0.022 0.000 1.209 89 L HN 0.305 nan 8.230 nan 0.000 0.423 90 V N 5.493 125.388 119.914 -0.033 0.000 2.443 90 V HA 0.409 4.529 4.120 0.000 0.000 0.293 90 V C -0.575 175.373 176.094 -0.244 0.000 1.021 90 V CA -0.481 61.726 62.300 -0.155 0.000 0.848 90 V CB 1.618 33.378 31.823 -0.106 0.000 0.998 90 V HN 0.876 nan 8.190 nan 0.000 0.424 91 Q N 3.736 123.309 119.800 -0.378 0.000 2.423 91 Q HA 0.780 5.120 4.340 0.000 0.000 0.278 91 Q C -1.874 173.795 176.000 -0.550 0.000 1.097 91 Q CA -0.843 54.763 55.803 -0.329 0.000 0.809 91 Q CB 2.749 31.415 28.738 -0.119 0.000 1.391 91 Q HN 0.463 nan 8.270 nan 0.000 0.428 92 F N 1.075 121.024 119.950 -0.000 0.000 2.403 92 F HA 0.284 4.811 4.527 0.000 0.000 0.355 92 F C 1.024 176.817 175.800 -0.012 0.000 1.119 92 F CA -0.696 57.304 58.000 0.001 0.000 1.007 92 F CB 2.148 41.154 39.000 0.011 0.000 1.194 92 F HN 0.803 nan 8.300 nan 0.000 0.443 93 T N -0.663 113.954 114.554 0.106 0.000 3.067 93 T HA 0.495 4.845 4.350 0.000 0.000 0.261 93 T C 0.626 175.361 174.700 0.060 0.000 1.110 93 T CA 0.443 62.576 62.100 0.055 0.000 1.113 93 T CB 0.158 69.038 68.868 0.019 0.000 0.917 93 T HN 0.513 nan 8.240 nan 0.000 0.499 94 A N 0.878 123.751 122.820 0.088 0.000 2.469 94 A HA 0.613 4.933 4.320 0.000 0.000 0.299 94 A C -1.242 176.385 177.584 0.072 0.000 1.098 94 A CA -0.924 51.150 52.037 0.062 0.000 0.737 94 A CB 0.924 19.952 19.000 0.046 0.000 1.312 94 A HN 0.175 nan 8.150 nan 0.000 0.414 95 D N 1.671 122.087 120.400 0.027 0.000 2.586 95 D HA 0.308 4.949 4.640 0.000 0.000 0.234 95 D C -0.165 176.139 176.300 0.006 0.000 1.132 95 D CA 1.588 55.587 54.000 -0.000 0.000 0.860 95 D CB 0.292 41.082 40.800 -0.016 0.000 1.159 95 D HN 0.357 nan 8.370 nan 0.000 0.490 96 T N 1.432 115.966 114.554 -0.033 0.000 2.841 96 T HA 0.607 4.957 4.350 0.000 0.000 0.285 96 T C 0.009 174.664 174.700 -0.075 0.000 0.991 96 T CA -0.781 61.305 62.100 -0.022 0.000 0.966 96 T CB 1.581 70.470 68.868 0.035 0.000 0.962 96 T HN 0.392 nan 8.240 nan 0.000 0.438 97 A N 3.639 126.436 122.820 -0.040 0.000 2.540 97 A HA 0.437 4.757 4.320 0.000 0.000 0.239 97 A C 0.184 177.726 177.584 -0.070 0.000 1.061 97 A CA -0.060 51.945 52.037 -0.054 0.000 0.758 97 A CB -0.395 18.585 19.000 -0.034 0.000 0.991 97 A HN 0.864 nan 8.150 nan 0.000 0.502 98 I N 2.276 122.789 120.570 -0.096 0.000 2.325 98 I HA 0.110 4.280 4.170 0.000 0.000 0.291 98 I C 0.570 176.645 176.117 -0.070 0.000 1.019 98 I CA -0.022 61.218 61.300 -0.100 0.000 1.302 98 I CB 1.225 39.135 38.000 -0.150 0.000 1.401 98 I HN 0.601 nan 8.210 nan 0.000 0.485 99 T N 7.851 122.381 114.554 -0.040 0.000 2.829 99 T HA 0.164 4.514 4.350 0.000 0.000 0.293 99 T C 0.212 174.893 174.700 -0.033 0.000 0.970 99 T CA -0.016 62.069 62.100 -0.025 0.000 1.168 99 T CB 0.048 68.917 68.868 0.002 0.000 0.911 99 T HN 0.288 nan 8.240 nan 0.000 0.535 100 M N 5.291 124.863 119.600 -0.047 0.000 2.404 100 M HA 0.418 4.898 4.480 0.000 0.000 0.338 100 M C -1.806 174.458 176.300 -0.059 0.000 1.150 100 M CA -2.675 52.583 55.300 -0.070 0.000 1.016 100 M CB 1.001 33.532 32.600 -0.115 0.000 1.672 100 M HN 0.412 nan 8.290 nan 0.000 0.448 101 P HA 0.475 nan 4.420 nan 0.000 0.306 101 P C -1.002 176.250 177.300 -0.080 0.000 1.309 101 P CA -0.619 62.462 63.100 -0.032 0.000 0.759 101 P CB 0.271 31.990 31.700 0.032 0.000 1.314 102 A N 0.089 122.888 122.820 -0.035 0.000 2.546 102 A HA 0.292 4.612 4.320 0.000 0.000 0.243 102 A C 0.228 177.750 177.584 -0.103 0.000 1.063 102 A CA 0.069 52.075 52.037 -0.050 0.000 0.757 102 A CB -1.019 17.986 19.000 0.009 0.000 0.991 102 A HN 0.426 nan 8.150 nan 0.000 0.503 103 L N 2.530 123.603 121.223 -0.251 0.000 2.307 103 L HA 0.501 4.841 4.340 0.000 0.000 0.284 103 L C 0.011 176.756 176.870 -0.208 0.000 1.023 103 L CA -0.336 54.199 54.840 -0.509 0.000 0.810 103 L CB 2.026 43.329 42.059 -1.261 0.000 1.231 103 L HN 0.675 nan 8.230 nan 0.000 0.423 104 T N 1.871 116.500 114.554 0.125 0.000 2.812 104 T HA 0.513 4.863 4.350 0.000 0.000 0.282 104 T C 0.109 175.111 174.700 0.503 0.000 0.990 104 T CA -0.524 61.756 62.100 0.300 0.000 0.960 104 T CB 1.768 70.783 68.868 0.246 0.000 0.948 104 T HN 0.680 nan 8.240 nan 0.000 0.438 105 A N 1.841 124.906 122.820 0.408 0.000 2.565 105 A HA 0.487 4.807 4.320 0.000 0.000 0.237 105 A C 1.487 179.088 177.584 0.029 0.000 1.053 105 A CA 0.579 52.715 52.037 0.165 0.000 0.755 105 A CB -0.808 18.168 19.000 -0.039 0.000 0.980 105 A HN 1.862 nan 8.150 nan 0.000 0.506 106 G N 2.170 110.940 108.800 -0.050 0.000 2.246 106 G HA2 -0.103 3.857 3.960 0.000 0.000 0.273 106 G HA3 -0.103 3.857 3.960 0.000 0.000 0.273 106 G C 0.165 175.329 174.900 0.439 0.000 1.055 106 G CA 0.496 45.687 45.100 0.151 0.000 0.851 106 G HN 1.347 nan 8.290 nan 0.000 0.500 107 T N 0.447 115.330 114.554 0.548 0.000 2.876 107 T HA 0.542 4.892 4.350 0.000 0.000 0.289 107 T C -0.703 174.199 174.700 0.337 0.000 1.014 107 T CA -0.725 61.553 62.100 0.297 0.000 0.986 107 T CB 2.030 70.999 68.868 0.169 0.000 1.021 107 T HN 0.178 nan 8.240 nan 0.000 0.458 108 D N 1.235 121.643 120.400 0.014 0.000 2.225 108 D HA 0.416 5.056 4.640 0.000 0.000 0.249 108 D C -0.872 175.301 176.300 -0.210 0.000 1.052 108 D CA 0.000 54.052 54.000 0.086 0.000 0.909 108 D CB 1.324 42.167 40.800 0.072 0.000 1.186 108 D HN 0.433 nan 8.370 nan 0.000 0.431 109 Y N -0.254 120.009 120.300 -0.062 0.000 2.499 109 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 109 Y C 0.139 175.645 175.900 -0.657 0.000 0.987 109 Y CA -1.089 56.738 58.100 -0.456 0.000 1.044 109 Y CB 1.965 39.852 38.460 -0.955 0.000 1.245 109 Y HN 0.366 nan 8.280 nan 0.000 0.461 110 A N 3.376 125.689 122.820 -0.844 0.000 2.317 110 A HA 0.779 5.099 4.320 0.000 0.000 0.327 110 A C -0.922 176.280 177.584 -0.637 0.000 1.178 110 A CA -0.620 50.844 52.037 -0.955 0.000 0.817 110 A CB 0.344 18.461 19.000 -1.471 0.000 1.189 110 A HN 0.739 nan 8.150 nan 0.000 0.489 111 I N 1.948 122.120 120.570 -0.663 0.000 2.359 111 I HA 0.357 4.527 4.170 0.000 0.000 0.294 111 I C -1.046 174.746 176.117 -0.541 0.000 0.987 111 I CA -0.206 60.794 61.300 -0.498 0.000 1.225 111 I CB 1.032 38.638 38.000 -0.656 0.000 1.366 111 I HN 0.634 nan 8.210 nan 0.000 0.466 112 Y N 4.580 124.762 120.300 -0.196 0.000 2.468 112 Y HA 0.597 5.147 4.550 0.000 0.000 0.342 112 Y C -0.178 175.675 175.900 -0.079 0.000 1.021 112 Y CA -0.919 57.097 58.100 -0.140 0.000 1.079 112 Y CB 1.944 40.298 38.460 -0.177 0.000 1.226 112 Y HN 0.118 nan 8.280 nan 0.000 0.460 113 V N 2.638 122.641 119.914 0.147 0.000 2.448 113 V HA 0.398 4.518 4.120 0.000 0.000 0.295 113 V C -0.464 175.698 176.094 0.112 0.000 1.025 113 V CA -0.806 61.601 62.300 0.179 0.000 0.859 113 V CB 1.153 33.154 31.823 0.297 0.000 0.988 113 V HN 0.890 nan 8.190 nan 0.000 0.431 114 C N 3.044 122.371 119.300 0.045 0.000 2.401 114 C HA 0.382 4.842 4.460 0.000 0.000 0.356 114 C C 1.460 176.492 174.990 0.070 0.000 1.192 114 C CA -0.495 58.515 59.018 -0.014 0.000 2.028 114 C CB 1.575 29.159 27.740 -0.261 0.000 2.344 114 C HN 0.992 nan 8.230 nan 0.000 0.525 115 D N 0.273 120.732 120.400 0.098 0.000 2.363 115 D HA -0.108 4.532 4.640 0.000 0.000 0.220 115 D C 0.781 177.133 176.300 0.087 0.000 0.994 115 D CA 0.734 54.789 54.000 0.092 0.000 0.890 115 D CB -0.384 40.472 40.800 0.094 0.000 0.906 115 D HN 0.721 nan 8.370 nan 0.000 0.530 116 D N -0.687 119.785 120.400 0.120 0.000 2.328 116 D HA 0.146 4.786 4.640 0.000 0.000 0.221 116 D C 1.636 177.981 176.300 0.075 0.000 1.072 116 D CA 0.425 54.488 54.000 0.105 0.000 0.850 116 D CB -0.307 40.585 40.800 0.154 0.000 0.922 116 D HN 0.290 nan 8.370 nan 0.000 0.516 117 G N 0.261 109.093 108.800 0.054 0.000 2.176 117 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 117 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 117 G C 0.529 175.492 174.900 0.105 0.000 0.979 117 G CA 0.597 45.705 45.100 0.013 0.000 0.641 117 G HN 0.767 nan 8.290 nan 0.000 0.530 118 T N -2.472 112.158 114.554 0.126 0.000 2.847 118 T HA 0.714 5.064 4.350 0.000 0.000 0.279 118 T C -0.016 174.779 174.700 0.158 0.000 0.984 118 T CA -0.165 62.020 62.100 0.142 0.000 0.988 118 T CB 2.629 71.554 68.868 0.096 0.000 1.040 118 T HN 1.497 nan 8.240 nan 0.000 0.528 119 V N 1.871 121.852 119.914 0.111 0.000 2.777 119 V HA 0.790 4.910 4.120 0.000 0.000 0.306 119 V C -1.211 174.873 176.094 -0.017 0.000 1.112 119 V CA -0.833 61.495 62.300 0.047 0.000 0.917 119 V CB 1.631 33.442 31.823 -0.021 0.000 1.018 119 V HN 1.347 nan 8.190 nan 0.000 0.426 120 R N 5.232 125.714 120.500 -0.030 0.000 2.692 120 R HA 0.913 5.253 4.340 0.000 0.000 0.269 120 R C -1.247 175.058 176.300 0.009 0.000 1.030 120 R CA -0.415 55.672 56.100 -0.022 0.000 0.882 120 R CB 1.837 32.122 30.300 -0.026 0.000 1.250 120 R HN 1.014 nan 8.270 nan 0.000 0.465 121 A N 0.834 123.663 122.820 0.015 0.000 2.294 121 A HA 0.672 4.992 4.320 0.000 0.000 0.330 121 A C -0.987 176.650 177.584 0.089 0.000 1.133 121 A CA -0.429 51.631 52.037 0.038 0.000 0.836 121 A CB 1.233 20.288 19.000 0.092 0.000 1.190 121 A HN 0.790 nan 8.150 nan 0.000 0.492 122 D N -0.636 119.841 120.400 0.128 0.000 2.706 122 D HA 0.187 4.827 4.640 0.000 0.000 0.225 122 D C 0.744 177.114 176.300 0.116 0.000 1.241 122 D CA 0.396 54.495 54.000 0.164 0.000 0.784 122 D CB 1.992 42.858 40.800 0.109 0.000 1.521 122 D HN 0.467 nan 8.370 nan 0.000 0.461 123 S N 2.052 117.823 115.700 0.119 0.000 2.481 123 S HA -0.077 4.393 4.470 0.000 0.000 0.231 123 S C 0.821 175.481 174.600 0.099 0.000 0.996 123 S CA 0.262 58.422 58.200 -0.067 0.000 0.942 123 S CB -0.016 63.138 63.200 -0.077 0.000 0.768 123 S HN 0.413 nan 8.310 nan 0.000 0.520 124 N N 0.549 119.310 118.700 0.101 0.000 2.422 124 N HA 0.205 4.945 4.740 0.000 0.000 0.264 124 N C -0.954 174.679 175.510 0.205 0.000 1.063 124 N CA -0.335 52.817 53.050 0.169 0.000 0.959 124 N CB 0.446 38.988 38.487 0.093 0.000 1.087 124 N HN 0.171 nan 8.380 nan 0.000 0.483 125 F N 1.376 121.406 119.950 0.133 0.000 2.692 125 F HA 0.194 4.721 4.527 0.000 0.000 0.303 125 F C 1.849 177.775 175.800 0.209 0.000 1.114 125 F CA -0.064 58.035 58.000 0.166 0.000 1.361 125 F CB 0.426 39.470 39.000 0.074 0.000 1.063 125 F HN 0.431 nan 8.300 nan 0.000 0.550 126 S N -0.561 115.325 115.700 0.310 0.000 2.517 126 S HA 0.594 5.064 4.470 0.000 0.000 0.228 126 S C 0.650 175.363 174.600 0.188 0.000 1.060 126 S CA 0.367 58.702 58.200 0.225 0.000 0.937 126 S CB 0.308 63.590 63.200 0.137 0.000 0.840 126 S HN 0.100 nan 8.310 nan 0.000 0.546 127 A N 1.771 124.609 122.820 0.030 0.000 2.547 127 A HA 0.702 5.022 4.320 0.000 0.000 0.297 127 A C -3.166 174.184 177.584 -0.390 0.000 1.056 127 A CA -1.512 50.353 52.037 -0.287 0.000 0.688 127 A CB 0.956 19.887 19.000 -0.115 0.000 1.282 127 A HN 0.081 nan 8.150 nan 0.000 0.400 128 P HA 0.263 nan 4.420 nan 0.000 0.276 128 P C 0.233 177.486 177.300 -0.079 0.000 1.252 128 P CA 0.022 62.905 63.100 -0.361 0.000 0.802 128 P CB 0.655 32.068 31.700 -0.479 0.000 1.035 129 T N 0.086 114.642 114.554 0.002 0.000 2.908 129 T HA 0.321 4.671 4.350 0.000 0.000 0.301 129 T C 1.314 176.074 174.700 0.100 0.000 1.019 129 T CA 1.580 63.704 62.100 0.040 0.000 1.152 129 T CB -1.406 67.483 68.868 0.036 0.000 0.966 129 T HN 0.795 nan 8.240 nan 0.000 0.540 130 G N 3.177 111.985 108.800 0.013 0.000 2.176 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 130 G C -0.135 174.543 174.900 -0.371 0.000 0.979 130 G CA 0.448 45.466 45.100 -0.137 0.000 0.641 130 G HN 0.769 nan 8.290 nan 0.000 0.530 131 Y N -0.434 119.816 120.300 -0.084 0.000 2.705 131 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 131 Y C 0.763 176.607 175.900 -0.093 0.000 1.157 131 Y CA -0.235 57.812 58.100 -0.089 0.000 1.091 131 Y CB 1.581 39.965 38.460 -0.126 0.000 1.301 131 Y HN 0.360 nan 8.280 nan 0.000 0.488 132 T N -3.196 111.422 114.554 0.107 0.000 2.905 132 T HA 0.285 4.635 4.350 0.000 0.000 0.283 132 T C 0.791 175.512 174.700 0.035 0.000 1.031 132 T CA -0.150 61.976 62.100 0.043 0.000 1.002 132 T CB 1.220 70.109 68.868 0.035 0.000 1.200 132 T HN 0.668 nan 8.240 nan 0.000 0.560 133 S N -0.654 115.068 115.700 0.036 0.000 2.515 133 S HA -0.032 4.438 4.470 0.000 0.000 0.231 133 S C 1.560 176.202 174.600 0.070 0.000 0.987 133 S CA 0.931 59.168 58.200 0.061 0.000 0.936 133 S CB -1.087 62.157 63.200 0.072 0.000 0.766 133 S HN 0.758 nan 8.310 nan 0.000 0.528 134 T N 2.527 117.117 114.554 0.060 0.000 2.901 134 T HA -0.014 4.336 4.350 0.000 0.000 0.252 134 T C 2.185 176.930 174.700 0.074 0.000 1.035 134 T CA 1.665 63.801 62.100 0.060 0.000 1.142 134 T CB -0.701 68.195 68.868 0.047 0.000 0.869 134 T HN 0.809 nan 8.240 nan 0.000 0.442 135 T N 0.075 114.685 114.554 0.093 0.000 3.067 135 T HA 0.465 4.815 4.350 0.000 0.000 0.261 135 T C 0.645 175.417 174.700 0.120 0.000 1.110 135 T CA 0.196 62.374 62.100 0.129 0.000 1.113 135 T CB -0.080 68.902 68.868 0.190 0.000 0.917 135 T HN 0.320 nan 8.240 nan 0.000 0.499 136 A N 1.129 123.996 122.820 0.077 0.000 2.331 136 A HA 0.747 5.067 4.320 0.000 0.000 0.320 136 A C -0.250 177.426 177.584 0.153 0.000 1.138 136 A CA -1.076 50.973 52.037 0.019 0.000 0.790 136 A CB 1.132 20.009 19.000 -0.206 0.000 1.206 136 A HN 0.387 nan 8.150 nan 0.000 0.470 137 R N 2.442 123.063 120.500 0.201 0.000 2.310 137 R HA 0.325 4.665 4.340 0.000 0.000 0.324 137 R C -0.513 175.869 176.300 0.137 0.000 0.955 137 R CA -0.522 55.684 56.100 0.176 0.000 0.830 137 R CB 0.826 31.187 30.300 0.102 0.000 1.154 137 R HN 0.750 nan 8.270 nan 0.000 0.458 138 K N 3.816 124.229 120.400 0.022 0.000 2.402 138 K HA 0.039 4.359 4.320 0.000 0.000 0.285 138 K C 0.655 177.088 176.600 -0.278 0.000 1.054 138 K CA -0.011 56.027 56.287 -0.414 0.000 1.001 138 K CB 0.699 32.979 32.500 -0.367 0.000 0.946 138 K HN 0.559 nan 8.250 nan 0.000 0.473 139 V N 0.855 120.566 119.914 -0.339 0.000 3.605 139 V HA 0.478 4.598 4.120 0.000 0.000 0.284 139 V C 0.602 176.467 176.094 -0.381 0.000 1.386 139 V CA 0.443 62.541 62.300 -0.337 0.000 1.053 139 V CB -0.004 31.726 31.823 -0.154 0.000 0.857 139 V HN 0.873 nan 8.190 nan 0.000 0.436 140 G N -1.253 107.145 108.800 -0.670 0.000 2.360 140 G HA2 0.634 4.594 3.960 0.000 0.000 0.276 140 G HA3 0.634 4.594 3.960 0.000 0.000 0.276 140 G C -0.445 173.622 174.900 -1.388 0.000 1.256 140 G CA 0.331 44.628 45.100 -1.339 0.000 0.890 140 G HN 1.308 nan 8.290 nan 0.000 0.486 141 G N -1.851 106.150 108.800 -1.333 0.000 2.340 141 G HA2 0.831 4.791 3.960 0.000 0.000 0.299 141 G HA3 0.831 4.791 3.960 0.000 0.000 0.299 141 G C -1.377 173.537 174.900 0.023 0.000 1.291 141 G CA 0.467 45.251 45.100 -0.526 0.000 0.841 141 G HN 2.048 nan 8.290 nan 0.000 0.500 142 F N -2.211 117.898 119.950 0.265 0.000 2.741 142 F HA 0.809 5.336 4.527 0.000 0.000 0.313 142 F C -1.340 174.789 175.800 0.548 0.000 1.153 142 F CA -1.406 56.832 58.000 0.398 0.000 0.931 142 F CB 1.531 40.670 39.000 0.230 0.000 1.335 142 F HN 0.711 nan 8.300 nan 0.000 0.460 143 H N 0.754 120.211 119.070 0.644 0.000 2.459 143 H HA 0.368 4.924 4.556 0.000 0.000 0.332 143 H C -1.927 173.800 175.328 0.665 0.000 1.094 143 H CA -1.499 54.874 56.048 0.541 0.000 1.224 143 H CB 1.076 31.083 29.762 0.408 0.000 1.449 143 H HN 0.702 nan 8.280 nan 0.000 0.484 144 Y N 4.538 125.147 120.300 0.515 0.000 2.518 144 Y HA 0.507 5.057 4.550 0.000 0.000 0.344 144 Y C -0.330 175.432 175.900 -0.230 0.000 0.982 144 Y CA -0.536 57.699 58.100 0.225 0.000 1.234 144 Y CB -0.239 38.472 38.460 0.419 0.000 1.114 144 Y HN 0.804 nan 8.280 nan 0.000 0.515 145 A N 8.072 130.537 122.820 -0.592 0.000 2.287 145 A HA 0.406 4.726 4.320 0.000 0.000 0.273 145 A C -1.720 175.623 177.584 -0.402 0.000 1.091 145 A CA -1.399 50.311 52.037 -0.544 0.000 0.817 145 A CB 0.184 19.003 19.000 -0.301 0.000 1.069 145 A HN 0.653 nan 8.150 nan 0.000 0.492 146 P HA 0.109 nan 4.420 nan 0.000 0.233 146 P C 0.570 177.947 177.300 0.128 0.000 1.167 146 P CA 1.438 64.422 63.100 -0.193 0.000 0.770 146 P CB 0.260 31.712 31.700 -0.413 0.000 0.837 147 G N -0.599 108.289 108.800 0.146 0.000 2.608 147 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 147 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 147 G C -1.148 173.762 174.900 0.016 0.000 1.425 147 G CA -0.304 44.874 45.100 0.129 0.000 0.787 147 G HN 0.048 nan 8.290 nan 0.000 0.484 148 S N 0.219 115.897 115.700 -0.036 0.000 2.603 148 S HA 0.374 4.844 4.470 0.000 0.000 0.268 148 S C 0.331 174.913 174.600 -0.030 0.000 1.317 148 S CA -0.604 57.565 58.200 -0.052 0.000 1.012 148 S CB 0.765 63.921 63.200 -0.074 0.000 0.926 148 S HN 0.537 nan 8.310 nan 0.000 0.539 149 N N 1.107 119.796 118.700 -0.017 0.000 2.415 149 N HA 0.357 5.097 4.740 0.000 0.000 0.248 149 N C -0.064 175.405 175.510 -0.068 0.000 1.271 149 N CA 0.173 53.219 53.050 -0.007 0.000 0.913 149 N CB 0.095 38.612 38.487 0.049 0.000 1.129 149 N HN 0.946 nan 8.380 nan 0.000 0.444 150 A N 0.285 123.040 122.820 -0.108 0.000 2.409 150 A HA 0.474 4.794 4.320 0.000 0.000 0.267 150 A C 1.031 178.523 177.584 -0.154 0.000 1.127 150 A CA -0.080 51.866 52.037 -0.153 0.000 0.795 150 A CB 0.011 18.890 19.000 -0.202 0.000 1.061 150 A HN 0.732 nan 8.150 nan 0.000 0.502 151 A N 2.035 124.776 122.820 -0.131 0.000 2.123 151 A HA 0.481 4.801 4.320 0.000 0.000 0.214 151 A C 1.343 178.861 177.584 -0.110 0.000 1.152 151 A CA 1.765 53.738 52.037 -0.106 0.000 0.728 151 A CB -0.270 18.677 19.000 -0.089 0.000 0.814 151 A HN 1.700 nan 8.150 nan 0.000 0.464 152 A N -1.424 121.309 122.820 -0.145 0.000 3.785 152 A HA 0.626 4.946 4.320 0.000 0.000 0.171 152 A C -0.362 177.067 177.584 -0.258 0.000 0.708 152 A CA -0.181 51.767 52.037 -0.148 0.000 0.959 152 A CB 0.158 19.088 19.000 -0.117 0.000 1.828 152 A HN 0.093 nan 8.150 nan 0.000 0.804 153 Q N -0.308 119.338 119.800 -0.256 0.000 2.324 153 Q HA 0.548 4.888 4.340 0.000 0.000 0.373 153 Q C -0.488 175.370 176.000 -0.238 0.000 0.909 153 Q CA 0.245 55.845 55.803 -0.338 0.000 1.135 153 Q CB 1.136 29.666 28.738 -0.347 0.000 1.313 153 Q HN 0.729 nan 8.270 nan 0.000 0.417 154 A N 0.019 122.707 122.820 -0.220 0.000 2.573 154 A HA 0.595 4.915 4.320 0.000 0.000 0.269 154 A C 0.653 178.100 177.584 -0.229 0.000 0.901 154 A CA 0.076 51.991 52.037 -0.204 0.000 1.066 154 A CB 0.138 19.035 19.000 -0.171 0.000 1.221 154 A HN 0.505 nan 8.150 nan 0.000 0.483 155 G N -0.558 108.104 108.800 -0.230 0.000 2.697 155 G HA2 0.271 4.231 3.960 0.000 0.000 0.240 155 G HA3 0.271 4.231 3.960 0.000 0.000 0.240 155 G C 0.520 175.297 174.900 -0.206 0.000 1.346 155 G CA -0.164 44.803 45.100 -0.223 0.000 0.887 155 G HN 1.712 nan 8.290 nan 0.000 0.569 156 G N -0.770 107.901 108.800 -0.216 0.000 3.175 156 G HA2 0.776 4.736 3.960 0.000 0.000 0.255 156 G HA3 0.776 4.736 3.960 0.000 0.000 0.255 156 G C 0.035 174.779 174.900 -0.259 0.000 1.352 156 G CA 0.509 45.492 45.100 -0.196 0.000 1.037 156 G HN 1.543 nan 8.290 nan 0.000 0.556 157 N N -2.335 116.239 118.700 -0.210 0.000 2.681 157 N HA 0.451 5.191 4.740 0.000 0.000 0.311 157 N C 0.273 175.650 175.510 -0.222 0.000 1.303 157 N CA 0.184 53.106 53.050 -0.212 0.000 0.926 157 N CB 0.620 39.027 38.487 -0.134 0.000 1.136 157 N HN 0.461 nan 8.380 nan 0.000 0.592 158 T N -4.761 109.717 114.554 -0.127 0.000 3.331 158 T HA 0.287 4.637 4.350 0.000 0.000 0.282 158 T C -0.534 174.193 174.700 0.044 0.000 1.010 158 T CA -0.570 61.539 62.100 0.014 0.000 0.928 158 T CB -1.258 67.648 68.868 0.065 0.000 1.154 158 T HN 0.399 nan 8.240 nan 0.000 0.516 159 T N 3.322 117.870 114.554 -0.011 0.000 2.747 159 T HA 0.620 4.970 4.350 0.000 0.000 0.301 159 T C 0.694 175.350 174.700 -0.073 0.000 0.952 159 T CA -0.429 61.656 62.100 -0.025 0.000 0.983 159 T CB 0.480 69.324 68.868 -0.040 0.000 0.930 159 T HN 0.655 nan 8.240 nan 0.000 0.494 160 A N 4.840 127.603 122.820 -0.095 0.000 2.540 160 A HA 0.483 4.803 4.320 0.000 0.000 0.239 160 A C 0.398 177.693 177.584 -0.481 0.000 1.061 160 A CA -0.088 51.761 52.037 -0.314 0.000 0.758 160 A CB 0.075 18.935 19.000 -0.234 0.000 0.991 160 A HN 0.892 nan 8.150 nan 0.000 0.502 161 Q N 1.192 120.503 119.800 -0.816 0.000 2.721 161 Q HA 0.472 4.812 4.340 0.000 0.000 0.282 161 Q C -1.479 174.290 176.000 -0.386 0.000 0.932 161 Q CA -0.947 54.562 55.803 -0.491 0.000 0.816 161 Q CB 0.507 29.133 28.738 -0.187 0.000 1.506 161 Q HN 0.519 nan 8.270 nan 0.000 0.399 162 I N 2.350 122.896 120.570 -0.040 0.000 2.668 162 I HA 0.014 4.184 4.170 0.000 0.000 0.285 162 I C 0.230 176.335 176.117 -0.020 0.000 1.168 162 I CA -0.088 61.232 61.300 0.033 0.000 1.424 162 I CB 0.171 38.080 38.000 -0.152 0.000 1.377 162 I HN 0.531 nan 8.210 nan 0.000 0.560 163 N N 6.520 125.257 118.700 0.062 0.000 2.402 163 N HA -0.030 4.710 4.740 0.000 0.000 0.252 163 N C 1.161 176.736 175.510 0.107 0.000 1.118 163 N CA -0.141 52.962 53.050 0.089 0.000 0.945 163 N CB 0.689 39.280 38.487 0.173 0.000 1.147 163 N HN 0.663 nan 8.380 nan 0.000 0.495 164 E N 3.194 123.365 120.200 -0.048 0.000 2.160 164 E HA -0.261 4.089 4.350 0.000 0.000 0.195 164 E C 0.293 176.885 176.600 -0.013 0.000 0.991 164 E CA 1.449 57.775 56.400 -0.123 0.000 0.810 164 E CB -0.384 29.112 29.700 -0.340 0.000 0.742 164 E HN 0.632 nan 8.360 nan 0.000 0.466 165 Y N 1.573 122.000 120.300 0.212 0.000 2.561 165 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 165 Y C 2.503 178.583 175.900 0.300 0.000 1.141 165 Y CA 0.814 59.049 58.100 0.226 0.000 1.303 165 Y CB 0.142 38.753 38.460 0.252 0.000 1.015 165 Y HN 0.230 nan 8.280 nan 0.000 0.547 166 S N -0.847 115.166 115.700 0.521 0.000 2.593 166 S HA 0.089 4.559 4.470 0.000 0.000 0.217 166 S C 0.434 175.505 174.600 0.785 0.000 0.966 166 S CA -0.226 58.376 58.200 0.670 0.000 0.914 166 S CB -0.708 62.852 63.200 0.601 0.000 0.776 166 S HN 0.242 nan 8.310 nan 0.000 0.523 167 L N 4.131 125.748 121.223 0.656 0.000 2.418 167 L HA 0.296 4.636 4.340 0.000 0.000 0.274 167 L C 0.271 177.661 176.870 0.868 0.000 1.135 167 L CA -0.395 54.829 54.840 0.641 0.000 0.870 167 L CB 0.181 42.517 42.059 0.461 0.000 1.154 167 L HN 0.555 nan 8.230 nan 0.000 0.462 168 W N 3.734 125.413 121.300 0.632 0.000 2.864 168 W HA 0.658 5.318 4.660 0.000 0.000 0.343 168 W C -1.194 175.633 176.519 0.514 0.000 1.109 168 W CA -1.178 56.506 57.345 0.565 0.000 1.192 168 W CB 1.255 30.821 29.460 0.177 0.000 1.426 168 W HN 0.560 nan 8.180 nan 0.000 0.529 169 D N 0.350 121.067 120.400 0.528 0.000 2.566 169 D HA 0.359 4.999 4.640 0.000 0.000 0.254 169 D C 1.222 177.766 176.300 0.407 0.000 1.090 169 D CA -0.839 53.287 54.000 0.211 0.000 1.034 169 D CB 1.398 42.271 40.800 0.121 0.000 1.434 169 D HN 0.396 nan 8.370 nan 0.000 0.509 170 I N -2.954 117.693 120.570 0.129 0.000 2.850 170 I HA -0.022 4.148 4.170 0.000 0.000 0.266 170 I C 0.685 176.914 176.117 0.187 0.000 1.257 170 I CA 0.691 62.085 61.300 0.156 0.000 1.465 170 I CB -0.354 37.583 38.000 -0.105 0.000 1.091 170 I HN 0.185 nan 8.210 nan 0.000 0.467 171 K N 0.468 121.046 120.400 0.296 0.000 2.478 171 K HA 0.286 4.606 4.320 0.000 0.000 0.205 171 K C -0.850 175.985 176.600 0.391 0.000 1.033 171 K CA -0.134 56.342 56.287 0.316 0.000 1.091 171 K CB 0.728 33.449 32.500 0.369 0.000 0.844 171 K HN 0.225 nan 8.250 nan 0.000 0.507 172 F N 2.157 122.238 119.950 0.219 0.000 3.358 172 F HA 0.232 4.759 4.527 0.000 0.000 0.396 172 F C -1.351 174.620 175.800 0.286 0.000 1.225 172 F CA -0.559 57.587 58.000 0.245 0.000 1.280 172 F CB 0.707 39.894 39.000 0.311 0.000 2.012 172 F HN -0.069 nan 8.300 nan 0.000 0.685 173 R N 3.368 123.777 120.500 -0.152 0.000 2.728 173 R HA 0.609 4.949 4.340 0.000 0.000 0.274 173 R C -3.350 172.435 176.300 -0.858 0.000 1.030 173 R CA -2.096 53.777 56.100 -0.377 0.000 0.876 173 R CB 1.256 31.466 30.300 -0.150 0.000 1.259 173 R HN 0.053 nan 8.270 nan 0.000 0.468 174 P HA 0.019 nan 4.420 nan 0.000 0.269 174 P C -0.026 176.972 177.300 -0.504 0.000 1.209 174 P CA -0.003 62.411 63.100 -1.143 0.000 0.776 174 P CB 1.066 32.124 31.700 -1.070 0.000 0.876 175 A N 2.333 125.011 122.820 -0.236 0.000 2.235 175 A HA 0.248 4.568 4.320 0.000 0.000 0.208 175 A C 1.212 178.721 177.584 -0.125 0.000 1.172 175 A CA 0.545 52.502 52.037 -0.133 0.000 0.786 175 A CB -0.859 18.121 19.000 -0.033 0.000 0.804 175 A HN 0.691 nan 8.150 nan 0.000 0.479 176 A N -0.498 122.225 122.820 -0.162 0.000 2.448 176 A HA 0.420 4.740 4.320 0.000 0.000 0.239 176 A C 1.237 178.739 177.584 -0.138 0.000 1.080 176 A CA -0.132 51.837 52.037 -0.114 0.000 0.779 176 A CB -0.001 18.930 19.000 -0.114 0.000 1.026 176 A HN 0.449 nan 8.150 nan 0.000 0.499 177 L N -0.454 120.727 121.223 -0.071 0.000 2.191 177 L HA -0.030 4.310 4.340 0.000 0.000 0.212 177 L C 0.464 177.265 176.870 -0.116 0.000 1.103 177 L CA 1.111 55.912 54.840 -0.066 0.000 0.769 177 L CB -0.329 41.727 42.059 -0.006 0.000 0.908 177 L HN 0.691 nan 8.230 nan 0.000 0.438 178 D N -0.529 119.782 120.400 -0.147 0.000 2.620 178 D HA 0.203 4.843 4.640 0.000 0.000 0.252 178 D C -1.917 174.175 176.300 -0.346 0.000 1.207 178 D CA -2.038 51.829 54.000 -0.222 0.000 0.884 178 D CB 2.146 42.862 40.800 -0.140 0.000 1.262 178 D HN -0.207 nan 8.370 nan 0.000 0.552 179 P HA 0.057 nan 4.420 nan 0.000 0.236 179 P C 0.192 177.170 177.300 -0.538 0.000 1.177 179 P CA -0.016 62.614 63.100 -0.784 0.000 0.773 179 P CB 0.515 31.265 31.700 -1.583 0.000 0.878 180 R N 0.307 120.585 120.500 -0.370 0.000 2.570 180 R HA 0.302 4.642 4.340 0.000 0.000 0.277 180 R C 1.234 177.462 176.300 -0.120 0.000 1.039 180 R CA 0.997 56.977 56.100 -0.200 0.000 1.065 180 R CB -0.548 29.565 30.300 -0.311 0.000 0.964 180 R HN 0.184 nan 8.270 nan 0.000 0.428 181 G N 2.056 110.834 108.800 -0.037 0.000 2.143 181 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 181 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 181 G C 0.027 174.984 174.900 0.094 0.000 0.991 181 G CA 0.089 45.178 45.100 -0.017 0.000 0.689 181 G HN 0.449 nan 8.290 nan 0.000 0.522 182 M N -0.243 119.450 119.600 0.155 0.000 2.644 182 M HA 0.670 5.150 4.480 0.000 0.000 0.316 182 M C 0.037 176.642 176.300 0.509 0.000 1.200 182 M CA -0.588 54.874 55.300 0.271 0.000 0.944 182 M CB 2.409 35.125 32.600 0.193 0.000 1.691 182 M HN 0.152 nan 8.290 nan 0.000 0.471 183 T N 1.426 116.279 114.554 0.499 0.000 2.900 183 T HA 0.547 4.897 4.350 0.000 0.000 0.295 183 T C -1.755 172.923 174.700 -0.037 0.000 1.044 183 T CA -0.689 61.647 62.100 0.393 0.000 0.995 183 T CB 1.352 70.395 68.868 0.291 0.000 1.072 183 T HN 0.505 nan 8.240 nan 0.000 0.473 184 L N 5.907 126.837 121.223 -0.489 0.000 2.283 184 L HA 0.557 4.897 4.340 0.000 0.000 0.287 184 L C -0.665 175.616 176.870 -0.982 0.000 1.073 184 L CA -0.118 54.058 54.840 -1.106 0.000 0.822 184 L CB 0.452 41.820 42.059 -1.152 0.000 1.186 184 L HN 0.459 nan 8.230 nan 0.000 0.436 185 V N 7.199 126.346 119.914 -1.280 0.000 2.353 185 V HA 0.442 4.562 4.120 0.000 0.000 0.264 185 V C 1.202 176.258 176.094 -1.730 0.000 1.049 185 V CA 0.113 61.334 62.300 -1.798 0.000 0.896 185 V CB 0.128 30.935 31.823 -1.694 0.000 1.025 185 V HN 1.094 nan 8.190 nan 0.000 0.475 186 A N 4.395 126.008 122.820 -2.013 0.000 2.816 186 A HA -0.094 4.226 4.320 0.000 0.000 0.270 186 A C 1.800 179.052 177.584 -0.553 0.000 1.413 186 A CA 1.292 52.745 52.037 -0.974 0.000 0.866 186 A CB -1.698 16.810 19.000 -0.820 0.000 1.032 186 A HN 2.492 nan 8.150 nan 0.000 0.642 187 G N -3.434 105.011 108.800 -0.592 0.000 2.168 187 G HA2 0.059 4.019 3.960 0.000 0.000 0.263 187 G HA3 0.059 4.019 3.960 0.000 0.000 0.263 187 G C 1.132 175.703 174.900 -0.549 0.000 0.977 187 G CA 1.459 46.279 45.100 -0.466 0.000 0.659 187 G HN 2.378 nan 8.290 nan 0.000 0.533 188 A N -0.985 121.526 122.820 -0.514 0.000 1.984 188 A HA 0.791 5.111 4.320 0.000 0.000 0.203 188 A C 0.544 178.115 177.584 -0.023 0.000 1.292 188 A CA 1.637 53.536 52.037 -0.231 0.000 0.782 188 A CB 0.397 19.348 19.000 -0.082 0.000 0.924 188 A HN 1.702 nan 8.150 nan 0.000 0.475 189 F N -5.098 114.687 119.950 -0.274 0.000 2.741 189 F HA 0.693 5.220 4.527 0.000 0.000 0.313 189 F C -2.008 173.675 175.800 -0.196 0.000 1.153 189 F CA -2.065 55.881 58.000 -0.091 0.000 0.931 189 F CB 0.301 39.285 39.000 -0.025 0.000 1.335 189 F HN -0.012 nan 8.300 nan 0.000 0.460 190 W N 1.761 123.105 121.300 0.073 0.000 2.496 190 W HA 0.812 5.473 4.660 0.000 0.000 0.327 190 W C -0.468 176.113 176.519 0.104 0.000 1.086 190 W CA -0.689 56.641 57.345 -0.025 0.000 1.222 190 W CB 1.946 31.420 29.460 0.023 0.000 1.304 190 W HN 0.803 nan 8.180 nan 0.000 0.547 191 A N 2.308 125.260 122.820 0.220 0.000 2.365 191 A HA 0.521 4.841 4.320 0.000 0.000 0.318 191 A C -0.946 176.761 177.584 0.204 0.000 1.091 191 A CA -0.780 51.398 52.037 0.236 0.000 0.763 191 A CB 0.782 19.881 19.000 0.165 0.000 1.248 191 A HN 0.522 nan 8.150 nan 0.000 0.442 192 D N 1.577 122.084 120.400 0.177 0.000 2.458 192 D HA 0.113 4.753 4.640 0.000 0.000 0.243 192 D C 1.259 177.612 176.300 0.087 0.000 1.146 192 D CA 0.284 54.363 54.000 0.131 0.000 0.877 192 D CB 0.720 41.593 40.800 0.122 0.000 1.176 192 D HN 0.433 nan 8.370 nan 0.000 0.461 193 I N 1.801 122.380 120.570 0.016 0.000 2.394 193 I HA -0.218 3.952 4.170 0.000 0.000 0.251 193 I C 0.283 176.166 176.117 -0.390 0.000 1.136 193 I CA 1.098 62.278 61.300 -0.201 0.000 1.425 193 I CB -0.009 37.812 38.000 -0.299 0.000 1.079 193 I HN 0.318 nan 8.210 nan 0.000 0.425 194 Y N -0.109 120.281 120.300 0.150 0.000 2.468 194 Y HA 0.497 5.047 4.550 0.000 0.000 0.342 194 Y C 0.055 176.023 175.900 0.114 0.000 1.021 194 Y CA -1.253 56.926 58.100 0.132 0.000 1.079 194 Y CB 0.811 39.336 38.460 0.109 0.000 1.226 194 Y HN -0.206 nan 8.280 nan 0.000 0.460 195 L N 2.932 124.319 121.223 0.272 0.000 2.506 195 L HA -0.020 4.320 4.340 0.000 0.000 0.281 195 L C 0.109 177.096 176.870 0.195 0.000 1.228 195 L CA -0.260 54.701 54.840 0.202 0.000 0.850 195 L CB 0.111 42.275 42.059 0.174 0.000 1.110 195 L HN 0.490 nan 8.230 nan 0.000 0.496 196 L N 2.421 123.756 121.223 0.187 0.000 2.578 196 L HA 0.162 4.502 4.340 0.000 0.000 0.279 196 L C 0.644 177.636 176.870 0.203 0.000 1.227 196 L CA 0.718 55.676 54.840 0.198 0.000 0.900 196 L CB 0.275 42.499 42.059 0.275 0.000 1.144 196 L HN 0.581 nan 8.230 nan 0.000 0.496 197 G N 3.724 112.618 108.800 0.157 0.000 2.451 197 G HA2 0.427 4.387 3.960 0.000 0.000 0.303 197 G HA3 0.427 4.387 3.960 0.000 0.000 0.303 197 G C 0.805 175.793 174.900 0.146 0.000 1.166 197 G CA -0.286 44.884 45.100 0.116 0.000 0.884 197 G HN 0.625 nan 8.290 nan 0.000 0.514 198 V N 1.178 121.144 119.914 0.087 0.000 2.282 198 V HA -0.174 3.946 4.120 0.000 0.000 0.249 198 V C 1.434 177.469 176.094 -0.098 0.000 1.057 198 V CA 1.482 63.806 62.300 0.039 0.000 1.032 198 V CB -0.333 31.497 31.823 0.013 0.000 0.645 198 V HN 0.632 nan 8.190 nan 0.000 0.447 199 N N 0.488 119.125 118.700 -0.106 0.000 3.052 199 N HA 0.054 4.794 4.740 0.000 0.000 0.302 199 N C 1.007 176.411 175.510 -0.176 0.000 1.332 199 N CA 0.119 53.060 53.050 -0.181 0.000 1.129 199 N CB 0.014 38.435 38.487 -0.111 0.000 1.436 199 N HN 0.801 nan 8.380 nan 0.000 0.536 200 H N -1.335 117.725 119.070 -0.017 0.000 2.495 200 H HA 0.073 4.629 4.556 0.000 0.000 0.287 200 H C 1.716 177.047 175.328 0.006 0.000 1.033 200 H CA 0.534 56.555 56.048 -0.045 0.000 1.307 200 H CB -0.218 29.516 29.762 -0.047 0.000 1.401 200 H HN 0.185 nan 8.280 nan 0.000 0.555 201 L N 0.636 121.795 121.223 -0.106 0.000 2.093 201 L HA -0.104 4.236 4.340 0.000 0.000 0.208 201 L C 2.556 179.438 176.870 0.021 0.000 1.085 201 L CA 1.741 56.600 54.840 0.031 0.000 0.755 201 L CB -0.537 41.479 42.059 -0.072 0.000 0.904 201 L HN 0.620 nan 8.230 nan 0.000 0.435 202 T N -5.169 109.362 114.554 -0.038 0.000 3.010 202 T HA -0.028 4.322 4.350 0.000 0.000 0.252 202 T C 1.396 176.071 174.700 -0.041 0.000 1.047 202 T CA 0.576 62.655 62.100 -0.035 0.000 1.140 202 T CB -0.080 68.757 68.868 -0.051 0.000 0.885 202 T HN 0.096 nan 8.240 nan 0.000 0.464 203 D N 1.450 121.820 120.400 -0.049 0.000 2.348 203 D HA 0.331 4.971 4.640 0.000 0.000 0.211 203 D C 1.404 177.655 176.300 -0.082 0.000 0.998 203 D CA 1.028 54.988 54.000 -0.067 0.000 0.873 203 D CB 0.047 40.806 40.800 -0.067 0.000 0.925 203 D HN 0.731 nan 8.370 nan 0.000 0.524 204 G N 0.481 109.241 108.800 -0.068 0.000 2.828 204 G HA2 -0.289 3.671 3.960 0.000 0.000 0.463 204 G HA3 -0.289 3.671 3.960 0.000 0.000 0.463 204 G C 1.017 175.789 174.900 -0.214 0.000 1.394 204 G CA 0.303 45.299 45.100 -0.173 0.000 0.862 204 G HN 0.168 nan 8.290 nan 0.000 0.540 205 T N -3.045 111.290 114.554 -0.364 0.000 3.055 205 T HA 0.403 4.753 4.350 0.000 0.000 0.265 205 T C 1.268 175.953 174.700 -0.025 0.000 1.111 205 T CA 1.755 63.727 62.100 -0.213 0.000 1.118 205 T CB 0.180 68.894 68.868 -0.255 0.000 0.909 205 T HN 1.709 nan 8.240 nan 0.000 0.501 206 S N 0.635 116.332 115.700 -0.006 0.000 2.745 206 S HA 0.581 5.051 4.470 0.000 0.000 0.283 206 S C -0.966 173.721 174.600 0.146 0.000 1.170 206 S CA -0.871 57.415 58.200 0.144 0.000 1.119 206 S CB 0.510 63.795 63.200 0.142 0.000 1.035 206 S HN 0.528 nan 8.310 nan 0.000 0.483 207 K N 3.098 123.529 120.400 0.053 0.000 2.502 207 K HA 0.384 4.704 4.320 0.000 0.000 0.257 207 K C -1.698 174.506 176.600 -0.661 0.000 0.938 207 K CA -0.825 55.342 56.287 -0.202 0.000 0.819 207 K CB 1.358 33.775 32.500 -0.139 0.000 1.333 207 K HN 0.536 nan 8.250 nan 0.000 0.434 208 Y N 3.561 123.314 120.300 -0.911 0.000 2.309 208 Y HA 0.188 4.738 4.550 0.000 0.000 0.327 208 Y C 0.341 175.988 175.900 -0.422 0.000 1.172 208 Y CA 0.453 58.002 58.100 -0.917 0.000 1.280 208 Y CB 0.666 38.828 38.460 -0.498 0.000 1.234 208 Y HN 0.941 nan 8.280 nan 0.000 0.512 209 N N 2.263 120.323 118.700 -1.066 0.000 2.756 209 N HA -0.173 4.567 4.740 0.000 0.000 0.248 209 N C -1.638 173.618 175.510 -0.423 0.000 1.062 209 N CA 1.065 53.597 53.050 -0.863 0.000 0.696 209 N CB -1.299 36.556 38.487 -1.054 0.000 0.946 209 N HN 0.696 nan 8.380 nan 0.000 0.548 210 V N -3.696 116.030 119.914 -0.313 0.000 3.074 210 V HA 0.751 4.871 4.120 0.000 0.000 0.314 210 V C 0.756 176.779 176.094 -0.119 0.000 1.117 210 V CA -0.636 61.556 62.300 -0.181 0.000 1.014 210 V CB 1.857 33.596 31.823 -0.140 0.000 1.057 210 V HN 0.110 nan 8.190 nan 0.000 0.438 211 T N 3.728 118.238 114.554 -0.073 0.000 2.853 211 T HA 0.412 4.762 4.350 0.000 0.000 0.298 211 T C 0.216 174.925 174.700 0.015 0.000 0.978 211 T CA 0.414 62.496 62.100 -0.031 0.000 1.152 211 T CB -0.311 68.545 68.868 -0.020 0.000 0.914 211 T HN 0.545 nan 8.240 nan 0.000 0.539 212 I N 2.771 123.366 120.570 0.042 0.000 2.588 212 I HA 0.287 4.457 4.170 0.000 0.000 0.283 212 I C 0.956 177.164 176.117 0.150 0.000 1.119 212 I CA -0.504 60.858 61.300 0.102 0.000 1.419 212 I CB 0.582 38.648 38.000 0.110 0.000 1.394 212 I HN 0.615 nan 8.210 nan 0.000 0.562 213 A N 5.788 128.741 122.820 0.222 0.000 2.362 213 A HA 0.479 4.799 4.320 0.000 0.000 0.276 213 A C -0.419 177.413 177.584 0.414 0.000 1.153 213 A CA -0.222 52.001 52.037 0.311 0.000 0.813 213 A CB 0.101 19.328 19.000 0.378 0.000 1.081 213 A HN 0.819 nan 8.150 nan 0.000 0.507 214 D N 0.901 121.531 120.400 0.382 0.000 3.057 214 D HA 0.374 5.014 4.640 0.000 0.000 0.328 214 D C 1.023 177.536 176.300 0.354 0.000 1.317 214 D CA 0.196 54.432 54.000 0.394 0.000 0.973 214 D CB 0.105 41.060 40.800 0.259 0.000 1.424 214 D HN 0.364 nan 8.370 nan 0.000 0.569 215 G N -0.549 108.424 108.800 0.289 0.000 2.450 215 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 215 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 215 G C 1.145 176.142 174.900 0.162 0.000 1.130 215 G CA 1.135 46.366 45.100 0.218 0.000 0.760 215 G HN 0.372 nan 8.290 nan 0.000 0.557 216 S N -0.186 115.616 115.700 0.171 0.000 2.528 216 S HA 0.474 4.944 4.470 0.000 0.000 0.219 216 S C 0.868 175.536 174.600 0.113 0.000 0.985 216 S CA 0.464 58.743 58.200 0.132 0.000 0.914 216 S CB 0.377 63.660 63.200 0.138 0.000 0.776 216 S HN 0.608 nan 8.310 nan 0.000 0.526 217 A N 2.083 124.985 122.820 0.136 0.000 2.855 217 A HA 0.571 4.891 4.320 0.000 0.000 0.313 217 A C 0.150 177.814 177.584 0.133 0.000 1.173 217 A CA -0.777 51.326 52.037 0.111 0.000 0.753 217 A CB 0.460 19.516 19.000 0.092 0.000 1.200 217 A HN 0.241 nan 8.150 nan 0.000 0.442 218 S N 2.050 117.820 115.700 0.116 0.000 2.579 218 S HA 0.604 5.074 4.470 0.000 0.000 0.275 218 S C -2.352 172.307 174.600 0.099 0.000 1.345 218 S CA -0.860 57.405 58.200 0.109 0.000 1.031 218 S CB 0.161 63.436 63.200 0.124 0.000 0.892 218 S HN 0.415 nan 8.310 nan 0.000 0.529 219 P HA 0.211 nan 4.420 nan 0.000 0.272 219 P C -0.475 176.915 177.300 0.151 0.000 1.230 219 P CA -0.548 62.651 63.100 0.165 0.000 0.788 219 P CB 0.331 32.153 31.700 0.203 0.000 0.949 220 K N 1.487 121.864 120.400 -0.038 0.000 2.489 220 K HA -0.021 4.299 4.320 0.000 0.000 0.278 220 K C 0.496 177.025 176.600 -0.119 0.000 1.000 220 K CA 0.298 56.484 56.287 -0.167 0.000 1.012 220 K CB 0.108 32.401 32.500 -0.344 0.000 0.903 220 K HN 0.423 nan 8.250 nan 0.000 0.485 221 K N 1.508 121.653 120.400 -0.426 0.000 2.451 221 K HA -0.044 4.277 4.320 0.000 0.000 0.280 221 K C 0.114 176.651 176.600 -0.104 0.000 1.020 221 K CA 0.187 56.047 56.287 -0.712 0.000 1.008 221 K CB 0.478 32.593 32.500 -0.641 0.000 0.917 221 K HN 0.532 nan 8.250 nan 0.000 0.478 222 S N 2.656 118.450 115.700 0.156 0.000 2.544 222 S HA -0.043 4.427 4.470 0.000 0.000 0.290 222 S C 1.222 175.976 174.600 0.257 0.000 1.276 222 S CA 0.075 58.526 58.200 0.419 0.000 1.075 222 S CB 0.468 64.035 63.200 0.612 0.000 0.849 222 S HN 0.743 nan 8.310 nan 0.000 0.494 223 T N 2.732 117.422 114.554 0.227 0.000 3.072 223 T HA 0.074 4.424 4.350 0.000 0.000 0.266 223 T C 1.217 175.874 174.700 -0.072 0.000 1.127 223 T CA 0.629 62.766 62.100 0.061 0.000 1.107 223 T CB -0.169 68.736 68.868 0.062 0.000 0.910 223 T HN 0.710 nan 8.240 nan 0.000 0.513 224 K N 0.016 120.308 120.400 -0.179 0.000 2.459 224 K HA 0.198 4.518 4.320 0.000 0.000 0.193 224 K C -0.249 175.959 176.600 -0.653 0.000 1.030 224 K CA 0.439 56.446 56.287 -0.467 0.000 1.026 224 K CB 0.132 32.211 32.500 -0.702 0.000 0.809 224 K HN 0.436 nan 8.250 nan 0.000 0.504 225 F N -0.133 119.795 119.950 -0.036 0.000 2.749 225 F HA 0.261 4.788 4.527 0.000 0.000 0.380 225 F C 0.867 176.663 175.800 -0.005 0.000 1.365 225 F CA -0.447 57.550 58.000 -0.005 0.000 1.186 225 F CB 1.445 40.469 39.000 0.040 0.000 1.080 225 F HN 0.075 nan 8.300 nan 0.000 0.513 226 G N -0.170 108.667 108.800 0.060 0.000 2.194 226 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 226 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 226 G C 0.733 175.632 174.900 -0.001 0.000 0.987 226 G CA -0.331 44.784 45.100 0.026 0.000 0.635 226 G HN 0.821 nan 8.290 nan 0.000 0.520 227 G N 0.387 109.188 108.800 0.002 0.000 2.594 227 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 227 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 227 G C 0.611 175.491 174.900 -0.033 0.000 1.229 227 G CA 0.710 45.784 45.100 -0.043 0.000 0.843 227 G HN 0.596 nan 8.290 nan 0.000 0.578 228 D N -1.365 119.007 120.400 -0.047 0.000 2.433 228 D HA 0.213 4.853 4.640 0.000 0.000 0.211 228 D C 1.505 177.783 176.300 -0.037 0.000 1.114 228 D CA 0.609 54.586 54.000 -0.038 0.000 0.837 228 D CB 0.157 40.934 40.800 -0.039 0.000 0.984 228 D HN 1.053 nan 8.370 nan 0.000 0.505 229 G N -0.271 108.503 108.800 -0.044 0.000 2.234 229 G HA2 -0.310 3.650 3.960 0.000 0.000 0.235 229 G HA3 -0.310 3.650 3.960 0.000 0.000 0.235 229 G C 1.232 176.091 174.900 -0.068 0.000 0.997 229 G CA 0.434 45.505 45.100 -0.048 0.000 0.623 229 G HN 0.366 nan 8.290 nan 0.000 0.514 230 S N -0.075 115.585 115.700 -0.068 0.000 2.641 230 S HA 0.616 5.086 4.470 0.000 0.000 0.239 230 S C 1.374 175.926 174.600 -0.081 0.000 1.081 230 S CA 0.962 59.121 58.200 -0.068 0.000 0.904 230 S CB 0.301 63.470 63.200 -0.051 0.000 0.803 230 S HN 1.593 nan 8.310 nan 0.000 0.510 231 A N 1.858 124.625 122.820 -0.089 0.000 2.462 231 A HA 0.686 5.006 4.320 0.000 0.000 0.243 231 A C 0.332 177.823 177.584 -0.155 0.000 1.076 231 A CA 0.009 51.983 52.037 -0.104 0.000 0.773 231 A CB -0.038 18.899 19.000 -0.104 0.000 1.010 231 A HN 0.497 nan 8.150 nan 0.000 0.493 232 A N 1.640 124.382 122.820 -0.131 0.000 2.269 232 A HA 0.690 5.010 4.320 0.000 0.000 0.327 232 A C -0.502 176.984 177.584 -0.163 0.000 1.112 232 A CA -0.576 51.374 52.037 -0.145 0.000 0.865 232 A CB 0.152 19.128 19.000 -0.040 0.000 1.227 232 A HN 0.724 nan 8.150 nan 0.000 0.498 233 Y N 0.406 120.691 120.300 -0.026 0.000 2.426 233 Y HA 0.118 4.668 4.550 0.000 0.000 0.344 233 Y C 2.189 178.082 175.900 -0.013 0.000 1.256 233 Y CA 1.051 59.136 58.100 -0.026 0.000 1.451 233 Y CB 0.586 39.010 38.460 -0.059 0.000 1.342 233 Y HN 0.794 nan 8.280 nan 0.000 0.600 234 S N -0.800 115.002 115.700 0.170 0.000 2.423 234 S HA -0.089 4.381 4.470 0.000 0.000 0.231 234 S C 0.052 174.708 174.600 0.095 0.000 1.014 234 S CA 1.422 59.681 58.200 0.098 0.000 0.965 234 S CB -0.472 62.774 63.200 0.076 0.000 0.785 234 S HN 0.828 nan 8.310 nan 0.000 0.495 235 D N -1.582 118.888 120.400 0.117 0.000 2.946 235 D HA 0.424 5.064 4.640 0.000 0.000 0.337 235 D C 0.111 176.473 176.300 0.104 0.000 1.332 235 D CA -0.209 53.850 54.000 0.100 0.000 0.935 235 D CB 0.397 41.239 40.800 0.070 0.000 1.440 235 D HN 0.053 nan 8.370 nan 0.000 0.540 236 G N -0.725 108.184 108.800 0.182 0.000 3.814 236 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 236 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 236 G C 0.412 175.641 174.900 0.549 0.000 1.243 236 G CA 0.054 45.383 45.100 0.382 0.000 1.053 236 G HN 0.672 nan 8.290 nan 0.000 0.562 237 A N -0.313 122.660 122.820 0.256 0.000 2.520 237 A HA 0.218 4.538 4.320 0.000 0.000 0.235 237 A C 1.093 178.659 177.584 -0.030 0.000 1.065 237 A CA -0.073 52.073 52.037 0.181 0.000 0.764 237 A CB 0.311 19.393 19.000 0.136 0.000 1.002 237 A HN 0.625 nan 8.150 nan 0.000 0.502 238 W N 1.727 122.440 121.300 -0.979 0.000 2.290 238 W HA -0.333 4.327 4.660 0.000 0.000 0.318 238 W C 1.397 177.471 176.519 -0.742 0.000 1.248 238 W CA 2.590 58.943 57.345 -1.653 0.000 1.263 238 W CB -0.539 27.753 29.460 -1.947 0.000 1.147 238 W HN 0.809 nan 8.180 nan 0.000 0.494 239 Y N 0.905 121.132 120.300 -0.122 0.000 2.139 239 Y HA -0.363 4.187 4.550 0.000 0.000 0.282 239 Y C 2.474 178.081 175.900 -0.489 0.000 1.179 239 Y CA 2.164 60.144 58.100 -0.199 0.000 1.161 239 Y CB -1.512 36.919 38.460 -0.048 0.000 0.970 239 Y HN 0.058 nan 8.280 nan 0.000 0.511 240 N N -0.728 117.728 118.700 -0.406 0.000 2.142 240 N HA -0.136 4.604 4.740 0.000 0.000 0.186 240 N C 1.754 176.794 175.510 -0.782 0.000 1.023 240 N CA 1.275 53.783 53.050 -0.903 0.000 0.852 240 N CB -0.907 36.811 38.487 -1.281 0.000 0.998 240 N HN 0.276 nan 8.380 nan 0.000 0.424 241 F N 1.548 121.194 119.950 -0.507 0.000 2.146 241 F HA -0.010 4.517 4.527 0.000 0.000 0.298 241 F C 2.428 177.952 175.800 -0.460 0.000 1.096 241 F CA 0.953 58.737 58.000 -0.360 0.000 1.275 241 F CB -0.607 38.289 39.000 -0.173 0.000 1.008 241 F HN 0.016 nan 8.300 nan 0.000 0.480 242 A N -0.463 121.995 122.820 -0.603 0.000 1.933 242 A HA -0.237 4.083 4.320 0.000 0.000 0.218 242 A C 2.149 179.484 177.584 -0.415 0.000 1.175 242 A CA 1.862 53.496 52.037 -0.671 0.000 0.628 242 A CB -0.816 17.397 19.000 -1.311 0.000 0.814 242 A HN 0.460 nan 8.150 nan 0.000 0.444 243 E N -0.299 119.641 120.200 -0.432 0.000 2.072 243 E HA -0.109 4.241 4.350 0.000 0.000 0.191 243 E C 1.817 178.302 176.600 -0.193 0.000 0.985 243 E CA 1.263 57.413 56.400 -0.417 0.000 0.801 243 E CB -0.087 29.336 29.700 -0.462 0.000 0.750 243 E HN 0.306 nan 8.360 nan 0.000 0.452 244 V N 1.099 120.922 119.914 -0.150 0.000 2.343 244 V HA -0.275 3.846 4.120 0.000 0.000 0.247 244 V C 2.445 178.549 176.094 0.017 0.000 1.051 244 V CA 1.453 63.700 62.300 -0.088 0.000 1.036 244 V CB -0.381 31.288 31.823 -0.256 0.000 0.654 244 V HN 0.410 nan 8.190 nan 0.000 0.451 245 M N -0.273 119.320 119.600 -0.011 0.000 2.080 245 M HA -0.156 4.324 4.480 0.000 0.000 0.260 245 M C 2.298 178.656 176.300 0.096 0.000 1.068 245 M CA 2.036 57.368 55.300 0.053 0.000 1.109 245 M CB -1.876 30.729 32.600 0.008 0.000 1.342 245 M HN 0.375 nan 8.290 nan 0.000 0.405 246 T N -0.623 113.961 114.554 0.050 0.000 2.720 246 T HA -0.195 4.155 4.350 0.000 0.000 0.268 246 T C 1.773 176.583 174.700 0.182 0.000 1.037 246 T CA 1.600 63.758 62.100 0.097 0.000 1.144 246 T CB -0.541 68.361 68.868 0.056 0.000 0.864 246 T HN 0.374 nan 8.240 nan 0.000 0.444 247 H N 1.382 120.503 119.070 0.086 0.000 2.357 247 H HA -0.138 4.418 4.556 0.000 0.000 0.296 247 H C 1.504 176.724 175.328 -0.179 0.000 1.108 247 H CA 1.929 57.965 56.048 -0.020 0.000 1.273 247 H CB -0.416 29.262 29.762 -0.141 0.000 1.367 247 H HN 0.559 nan 8.280 nan 0.000 0.498 248 H N -1.394 117.828 119.070 0.255 0.000 2.529 248 H HA 0.257 4.813 4.556 0.000 0.000 0.277 248 H C 1.245 176.609 175.328 0.061 0.000 1.004 248 H CA 0.483 56.610 56.048 0.132 0.000 1.167 248 H CB 0.400 30.166 29.762 0.007 0.000 1.445 248 H HN 0.566 nan 8.280 nan 0.000 0.554 249 G N 0.937 109.823 108.800 0.144 0.000 2.176 249 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 249 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 249 G C 0.033 174.977 174.900 0.074 0.000 1.024 249 G CA 0.231 45.380 45.100 0.082 0.000 0.755 249 G HN 0.398 nan 8.290 nan 0.000 0.507 250 K N -0.937 119.519 120.400 0.094 0.000 2.331 250 K HA 0.841 5.161 4.320 0.000 0.000 0.238 250 K C 0.462 177.106 176.600 0.074 0.000 1.058 250 K CA -1.024 55.312 56.287 0.083 0.000 0.871 250 K CB 1.541 34.091 32.500 0.084 0.000 1.292 250 K HN 0.460 nan 8.250 nan 0.000 0.470 251 R N -0.217 120.329 120.500 0.077 0.000 2.817 251 R HA 0.479 4.819 4.340 0.000 0.000 0.268 251 R C -1.030 175.317 176.300 0.078 0.000 1.027 251 R CA -0.977 55.161 56.100 0.063 0.000 0.928 251 R CB 0.439 30.783 30.300 0.073 0.000 1.228 251 R HN 0.320 nan 8.270 nan 0.000 0.469 252 L N 1.770 123.031 121.223 0.065 0.000 2.452 252 L HA 0.369 4.709 4.340 0.000 0.000 0.267 252 L C -1.820 175.143 176.870 0.155 0.000 1.188 252 L CA -1.963 52.942 54.840 0.108 0.000 0.821 252 L CB 0.454 42.562 42.059 0.082 0.000 1.102 252 L HN 0.460 nan 8.230 nan 0.000 0.470 253 P HA 0.101 nan 4.420 nan 0.000 0.278 253 P C -1.391 176.072 177.300 0.272 0.000 1.238 253 P CA -0.516 62.709 63.100 0.208 0.000 0.794 253 P CB 0.593 32.480 31.700 0.311 0.000 0.955 254 N N 1.287 120.089 118.700 0.170 0.000 2.448 254 N HA 0.087 4.827 4.740 0.000 0.000 0.274 254 N C 0.811 176.378 175.510 0.094 0.000 1.239 254 N CA -0.852 52.345 53.050 0.245 0.000 0.982 254 N CB 0.593 39.186 38.487 0.177 0.000 1.199 254 N HN 0.384 nan 8.380 nan 0.000 0.576 255 Y N 0.315 120.594 120.300 -0.034 0.000 2.242 255 Y HA -0.240 4.310 4.550 0.000 0.000 0.291 255 Y C 2.513 178.311 175.900 -0.169 0.000 1.137 255 Y CA 1.263 59.152 58.100 -0.351 0.000 1.181 255 Y CB -0.020 38.495 38.460 0.093 0.000 0.989 255 Y HN 0.682 nan 8.280 nan 0.000 0.527 256 N N 0.501 119.238 118.700 0.061 0.000 2.188 256 N HA -0.214 4.526 4.740 0.000 0.000 0.184 256 N C 1.158 176.639 175.510 -0.048 0.000 1.018 256 N CA 1.767 54.800 53.050 -0.028 0.000 0.858 256 N CB -0.651 37.815 38.487 -0.036 0.000 0.989 256 N HN 0.490 nan 8.380 nan 0.000 0.426 257 E N -0.451 119.670 120.200 -0.133 0.000 2.107 257 E HA -0.055 4.295 4.350 0.000 0.000 0.191 257 E C 1.535 178.176 176.600 0.067 0.000 0.982 257 E CA 0.605 56.836 56.400 -0.281 0.000 0.809 257 E CB -0.237 29.076 29.700 -0.645 0.000 0.756 257 E HN 0.294 nan 8.360 nan 0.000 0.459 258 F N 2.398 122.297 119.950 -0.085 0.000 2.113 258 F HA -0.200 4.327 4.527 0.000 0.000 0.297 258 F C 2.536 178.372 175.800 0.061 0.000 1.103 258 F CA 1.885 59.856 58.000 -0.048 0.000 1.248 258 F CB -0.116 38.675 39.000 -0.347 0.000 0.999 258 F HN -0.064 nan 8.300 nan 0.000 0.475 259 Q N 0.175 120.065 119.800 0.150 0.000 2.226 259 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 259 Q C 2.066 178.135 176.000 0.115 0.000 0.975 259 Q CA 1.493 57.373 55.803 0.128 0.000 0.866 259 Q CB -0.696 28.101 28.738 0.098 0.000 0.915 259 Q HN 0.394 nan 8.270 nan 0.000 0.440 260 A N 1.946 124.835 122.820 0.115 0.000 1.854 260 A HA -0.072 4.248 4.320 0.000 0.000 0.214 260 A C 2.179 179.871 177.584 0.179 0.000 1.192 260 A CA 1.282 53.407 52.037 0.147 0.000 0.611 260 A CB -0.645 18.453 19.000 0.164 0.000 0.832 260 A HN 0.517 nan 8.150 nan 0.000 0.442 261 L N -2.284 119.008 121.223 0.115 0.000 2.201 261 L HA 0.238 4.578 4.340 0.000 0.000 0.212 261 L C 2.058 178.953 176.870 0.041 0.000 1.105 261 L CA 2.073 56.947 54.840 0.057 0.000 0.775 261 L CB -0.646 41.460 42.059 0.080 0.000 0.913 261 L HN 0.177 nan 8.230 nan 0.000 0.440 262 A N -1.072 121.674 122.820 -0.123 0.000 2.267 262 A HA 0.227 4.547 4.320 0.000 0.000 0.213 262 A C 0.831 178.428 177.584 0.022 0.000 1.192 262 A CA -0.467 51.473 52.037 -0.162 0.000 0.851 262 A CB -0.700 17.989 19.000 -0.518 0.000 0.881 262 A HN 0.377 nan 8.150 nan 0.000 0.494 263 F N 0.899 120.868 119.950 0.031 0.000 2.578 263 F HA 0.378 4.905 4.527 0.000 0.000 0.376 263 F C 1.363 177.114 175.800 -0.080 0.000 1.085 263 F CA 1.482 59.494 58.000 0.020 0.000 1.260 263 F CB 0.487 39.545 39.000 0.097 0.000 1.095 263 F HN 0.337 nan 8.300 nan 0.000 0.573 264 G N 2.772 110.978 108.800 -0.991 0.000 2.307 264 G HA2 -0.257 3.703 3.960 0.000 0.000 0.210 264 G HA3 -0.257 3.703 3.960 0.000 0.000 0.210 264 G C 0.570 175.244 174.900 -0.376 0.000 1.005 264 G CA -0.048 44.640 45.100 -0.686 0.000 0.634 264 G HN 0.929 nan 8.290 nan 0.000 0.496 265 T N 1.744 116.160 114.554 -0.230 0.000 2.855 265 T HA 0.415 4.765 4.350 0.000 0.000 0.322 265 T C 0.808 175.435 174.700 -0.122 0.000 1.088 265 T CA 1.303 63.347 62.100 -0.092 0.000 1.104 265 T CB 0.220 69.117 68.868 0.048 0.000 0.996 265 T HN 0.364 nan 8.240 nan 0.000 0.549 266 T N 5.592 120.092 114.554 -0.090 0.000 2.738 266 T HA 0.153 4.503 4.350 0.000 0.000 0.293 266 T C 0.245 174.959 174.700 0.022 0.000 0.913 266 T CA -0.476 61.562 62.100 -0.103 0.000 1.103 266 T CB 0.202 68.934 68.868 -0.227 0.000 0.880 266 T HN 0.481 nan 8.240 nan 0.000 0.526 267 E N 1.918 122.111 120.200 -0.012 0.000 2.374 267 E HA 0.400 4.750 4.350 0.000 0.000 0.260 267 E C 0.935 177.558 176.600 0.037 0.000 1.101 267 E CA -0.231 56.186 56.400 0.028 0.000 0.907 267 E CB 0.577 30.281 29.700 0.007 0.000 1.014 267 E HN 0.803 nan 8.360 nan 0.000 0.427 268 A N 1.431 124.277 122.820 0.044 0.000 2.783 268 A HA -0.186 4.134 4.320 0.000 0.000 0.292 268 A C -0.001 177.594 177.584 0.018 0.000 1.495 268 A CA 1.537 53.581 52.037 0.012 0.000 0.787 268 A CB -1.975 17.017 19.000 -0.013 0.000 1.017 268 A HN 0.381 nan 8.150 nan 0.000 0.516 269 T N -0.026 114.577 114.554 0.081 0.000 2.933 269 T HA 0.654 5.004 4.350 0.000 0.000 0.305 269 T C -0.195 174.630 174.700 0.208 0.000 1.092 269 T CA 0.186 62.375 62.100 0.147 0.000 1.008 269 T CB 1.943 70.915 68.868 0.174 0.000 1.102 269 T HN 0.565 nan 8.240 nan 0.000 0.469 270 S N 0.650 116.441 115.700 0.152 0.000 2.648 270 S HA 0.490 4.960 4.470 0.000 0.000 0.305 270 S C 1.407 176.124 174.600 0.194 0.000 1.094 270 S CA -0.735 57.481 58.200 0.027 0.000 0.983 270 S CB 1.872 65.048 63.200 -0.041 0.000 1.101 270 S HN 0.712 nan 8.310 nan 0.000 0.514 271 S N 0.753 116.481 115.700 0.046 0.000 2.402 271 S HA 0.205 4.675 4.470 0.000 0.000 0.229 271 S C 1.052 175.784 174.600 0.219 0.000 1.021 271 S CA 1.430 59.766 58.200 0.227 0.000 0.974 271 S CB -1.015 62.265 63.200 0.134 0.000 0.800 271 S HN 1.529 nan 8.310 nan 0.000 0.484 272 G N -0.766 108.158 108.800 0.207 0.000 2.796 272 G HA2 0.345 4.305 3.960 0.000 0.000 0.571 272 G HA3 0.345 4.305 3.960 0.000 0.000 0.571 272 G C 0.626 175.628 174.900 0.171 0.000 1.370 272 G CA -0.359 44.852 45.100 0.184 0.000 0.856 272 G HN 1.700 nan 8.290 nan 0.000 0.538 273 G N -2.133 106.741 108.800 0.124 0.000 2.525 273 G HA2 0.261 4.221 3.960 0.000 0.000 0.248 273 G HA3 0.261 4.221 3.960 0.000 0.000 0.248 273 G C 1.168 176.083 174.900 0.026 0.000 1.238 273 G CA 2.107 47.229 45.100 0.035 0.000 0.926 273 G HN 2.739 nan 8.290 nan 0.000 0.574 274 T N -2.877 111.543 114.554 -0.223 0.000 3.043 274 T HA 0.525 4.875 4.350 0.000 0.000 0.272 274 T C 0.121 174.280 174.700 -0.902 0.000 0.990 274 T CA 1.312 63.262 62.100 -0.250 0.000 0.897 274 T CB 0.845 69.656 68.868 -0.094 0.000 1.111 274 T HN 1.077 nan 8.240 nan 0.000 0.529 275 D N -0.274 119.221 120.400 -1.509 0.000 2.728 275 D HA 0.389 5.029 4.640 0.000 0.000 0.249 275 D C -1.895 173.753 176.300 -1.087 0.000 1.225 275 D CA -0.467 52.452 54.000 -1.802 0.000 0.748 275 D CB 1.860 42.199 40.800 -0.769 0.000 1.326 275 D HN -0.041 nan 8.370 nan 0.000 0.426 276 V N 3.770 123.245 119.914 -0.732 0.000 2.380 276 V HA 0.334 4.454 4.120 0.000 0.000 0.268 276 V C -1.542 174.497 176.094 -0.091 0.000 1.008 276 V CA -0.934 61.255 62.300 -0.185 0.000 0.823 276 V CB 1.422 33.287 31.823 0.069 0.000 1.053 276 V HN 0.469 nan 8.190 nan 0.000 0.446 277 P HA 0.074 nan 4.420 nan 0.000 0.227 277 P C 0.433 177.713 177.300 -0.034 0.000 1.161 277 P CA 0.677 63.739 63.100 -0.063 0.000 0.788 277 P CB 0.626 32.276 31.700 -0.084 0.000 0.822 278 T N -0.224 114.304 114.554 -0.044 0.000 2.912 278 T HA 0.336 4.687 4.350 0.000 0.000 0.299 278 T C -0.481 174.174 174.700 -0.075 0.000 1.052 278 T CA -0.463 61.589 62.100 -0.080 0.000 0.996 278 T CB 1.851 70.643 68.868 -0.127 0.000 1.070 278 T HN -0.011 nan 8.240 nan 0.000 0.465 279 T N -0.313 114.177 114.554 -0.106 0.000 2.901 279 T HA 0.480 4.830 4.350 0.000 0.000 0.301 279 T C 1.421 176.014 174.700 -0.178 0.000 1.012 279 T CA 0.298 62.366 62.100 -0.053 0.000 1.135 279 T CB 0.560 69.400 68.868 -0.047 0.000 0.936 279 T HN 1.354 nan 8.240 nan 0.000 0.539 280 G N 1.372 110.145 108.800 -0.044 0.000 2.179 280 G HA2 -0.152 3.808 3.960 0.000 0.000 0.257 280 G HA3 -0.152 3.808 3.960 0.000 0.000 0.257 280 G C -0.017 174.392 174.900 -0.819 0.000 1.010 280 G CA 0.116 45.001 45.100 -0.358 0.000 0.736 280 G HN 1.130 nan 8.290 nan 0.000 0.513 281 V N -0.116 119.564 119.914 -0.390 0.000 2.925 281 V HA 0.469 4.589 4.120 0.000 0.000 0.311 281 V C 0.177 176.339 176.094 0.113 0.000 1.104 281 V CA -1.571 60.604 62.300 -0.208 0.000 0.954 281 V CB 1.914 33.635 31.823 -0.170 0.000 1.022 281 V HN 0.256 nan 8.190 nan 0.000 0.427 282 N N 2.040 120.903 118.700 0.271 0.000 2.353 282 N HA 0.147 4.887 4.740 0.000 0.000 0.248 282 N C 0.435 176.019 175.510 0.123 0.000 1.240 282 N CA 0.717 53.925 53.050 0.263 0.000 0.862 282 N CB 0.689 39.304 38.487 0.214 0.000 1.086 282 N HN 0.971 nan 8.380 nan 0.000 0.453 283 G N -0.003 108.862 108.800 0.109 0.000 2.634 283 G HA2 0.183 4.143 3.960 0.000 0.000 0.255 283 G HA3 0.183 4.143 3.960 0.000 0.000 0.255 283 G C -0.391 174.478 174.900 -0.051 0.000 1.205 283 G CA -0.445 44.652 45.100 -0.005 0.000 0.884 283 G HN 0.436 nan 8.290 nan 0.000 0.549 284 T N 0.377 114.841 114.554 -0.149 0.000 2.769 284 T HA 0.413 4.763 4.350 0.000 0.000 0.293 284 T C 1.403 176.029 174.700 -0.123 0.000 0.931 284 T CA 1.099 63.117 62.100 -0.138 0.000 1.139 284 T CB 0.674 69.426 68.868 -0.193 0.000 0.881 284 T HN 1.712 nan 8.240 nan 0.000 0.532 285 G N 2.706 111.473 108.800 -0.055 0.000 2.153 285 G HA2 -0.122 3.838 3.960 0.000 0.000 0.252 285 G HA3 -0.122 3.838 3.960 0.000 0.000 0.252 285 G C 0.337 175.241 174.900 0.006 0.000 0.994 285 G CA -0.186 44.900 45.100 -0.024 0.000 0.698 285 G HN 1.214 nan 8.290 nan 0.000 0.521 286 A N 0.107 122.938 122.820 0.018 0.000 2.540 286 A HA 0.575 4.895 4.320 0.000 0.000 0.239 286 A C 1.607 179.233 177.584 0.070 0.000 1.061 286 A CA 1.540 53.617 52.037 0.067 0.000 0.758 286 A CB 0.223 19.285 19.000 0.102 0.000 0.991 286 A HN 1.521 nan 8.150 nan 0.000 0.502 287 T N -0.746 113.860 114.554 0.086 0.000 3.060 287 T HA 0.296 4.646 4.350 0.000 0.000 0.249 287 T C 0.502 175.239 174.700 0.062 0.000 1.079 287 T CA 0.556 62.695 62.100 0.065 0.000 1.013 287 T CB -0.041 68.864 68.868 0.061 0.000 0.975 287 T HN 0.414 nan 8.240 nan 0.000 0.518 288 S N 0.885 116.648 115.700 0.105 0.000 2.538 288 S HA 0.768 5.238 4.470 0.000 0.000 0.288 288 S C -0.096 174.558 174.600 0.089 0.000 1.108 288 S CA -0.947 57.285 58.200 0.053 0.000 0.971 288 S CB 1.707 64.933 63.200 0.043 0.000 1.041 288 S HN 0.656 nan 8.310 nan 0.000 0.483 289 A N 3.119 125.922 122.820 -0.028 0.000 2.366 289 A HA 0.332 4.652 4.320 0.000 0.000 0.249 289 A C 1.380 178.972 177.584 0.013 0.000 1.084 289 A CA -0.429 51.599 52.037 -0.015 0.000 0.794 289 A CB -0.020 18.884 19.000 -0.160 0.000 1.034 289 A HN 1.112 nan 8.150 nan 0.000 0.491 290 W N 2.523 123.905 121.300 0.136 0.000 2.342 290 W HA -0.245 4.415 4.660 0.000 0.000 0.297 290 W C 1.198 177.816 176.519 0.165 0.000 1.213 290 W CA 1.464 58.946 57.345 0.229 0.000 1.251 290 W CB -0.972 28.609 29.460 0.202 0.000 1.136 290 W HN 0.869 nan 8.180 nan 0.000 0.526 291 N N 1.626 119.748 118.700 -0.964 0.000 2.453 291 N HA -0.176 4.564 4.740 0.000 0.000 0.183 291 N C 1.486 176.685 175.510 -0.520 0.000 1.041 291 N CA 1.109 53.530 53.050 -1.048 0.000 0.900 291 N CB -0.895 36.696 38.487 -1.493 0.000 0.961 291 N HN 0.156 nan 8.380 nan 0.000 0.443 292 I N 0.333 120.575 120.570 -0.547 0.000 2.567 292 I HA -0.154 4.016 4.170 0.000 0.000 0.257 292 I C 0.546 176.242 176.117 -0.703 0.000 1.184 292 I CA 0.989 61.880 61.300 -0.681 0.000 1.451 292 I CB -0.703 36.753 38.000 -0.907 0.000 1.089 292 I HN -0.026 nan 8.210 nan 0.000 0.441 293 F N 0.137 120.064 119.950 -0.038 0.000 2.684 293 F HA 0.181 4.708 4.527 0.000 0.000 0.298 293 F C 1.047 176.868 175.800 0.035 0.000 1.120 293 F CA -0.395 57.612 58.000 0.011 0.000 1.332 293 F CB -0.639 38.403 39.000 0.070 0.000 0.986 293 F HN -0.243 nan 8.300 nan 0.000 0.524 294 T N 0.881 115.492 114.554 0.094 0.000 2.832 294 T HA 0.291 4.641 4.350 0.000 0.000 0.296 294 T C 0.599 175.301 174.700 0.004 0.000 0.968 294 T CA -0.381 61.773 62.100 0.090 0.000 1.107 294 T CB 0.961 69.864 68.868 0.058 0.000 0.916 294 T HN 0.294 nan 8.240 nan 0.000 0.517 295 S N 2.602 118.316 115.700 0.023 0.000 2.655 295 S HA 0.260 4.730 4.470 0.000 0.000 0.265 295 S C 1.482 176.023 174.600 -0.099 0.000 1.240 295 S CA -0.805 57.375 58.200 -0.034 0.000 0.986 295 S CB 0.805 64.037 63.200 0.053 0.000 0.985 295 S HN 0.762 nan 8.310 nan 0.000 0.562 296 K N -0.047 120.201 120.400 -0.253 0.000 2.160 296 K HA -0.093 4.227 4.320 0.000 0.000 0.206 296 K C 0.656 176.964 176.600 -0.486 0.000 1.047 296 K CA 1.544 57.537 56.287 -0.491 0.000 0.930 296 K CB -0.104 31.839 32.500 -0.928 0.000 0.720 296 K HN 0.833 nan 8.250 nan 0.000 0.450 297 W N 0.141 121.418 121.300 -0.038 0.000 3.316 297 W HA 0.267 4.927 4.660 0.000 0.000 0.327 297 W C 0.792 177.362 176.519 0.084 0.000 1.232 297 W CA 0.638 57.933 57.345 -0.083 0.000 1.805 297 W CB 0.281 29.551 29.460 -0.318 0.000 1.090 297 W HN 0.455 nan 8.180 nan 0.000 0.654 298 G N 0.835 109.749 108.800 0.189 0.000 2.132 298 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 298 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 298 G C -0.105 174.865 174.900 0.117 0.000 0.989 298 G CA -0.101 45.091 45.100 0.154 0.000 0.676 298 G HN -0.037 nan 8.290 nan 0.000 0.522 299 V N 1.069 121.053 119.914 0.115 0.000 2.479 299 V HA 0.349 4.469 4.120 0.000 0.000 0.281 299 V C 1.126 177.276 176.094 0.092 0.000 1.031 299 V CA -0.254 62.090 62.300 0.074 0.000 1.038 299 V CB 1.415 33.286 31.823 0.080 0.000 0.981 299 V HN 0.255 nan 8.190 nan 0.000 0.478 300 V N 5.786 125.733 119.914 0.054 0.000 2.509 300 V HA 0.240 4.360 4.120 0.000 0.000 0.284 300 V C 0.541 176.786 176.094 0.250 0.000 1.047 300 V CA -0.329 62.093 62.300 0.204 0.000 0.952 300 V CB 0.980 32.914 31.823 0.185 0.000 0.988 300 V HN 1.071 nan 8.190 nan 0.000 0.469 301 Q N 2.028 122.038 119.800 0.350 0.000 2.451 301 Q HA -0.282 4.058 4.340 0.000 0.000 0.305 301 Q C 1.294 177.403 176.000 0.182 0.000 1.345 301 Q CA 0.613 56.592 55.803 0.293 0.000 0.854 301 Q CB -1.363 27.527 28.738 0.254 0.000 1.162 301 Q HN 1.024 nan 8.270 nan 0.000 0.440 302 A N -0.116 122.817 122.820 0.188 0.000 1.969 302 A HA 0.067 4.387 4.320 0.000 0.000 0.218 302 A C 1.026 178.689 177.584 0.131 0.000 1.169 302 A CA 1.540 53.647 52.037 0.116 0.000 0.635 302 A CB 0.264 19.300 19.000 0.060 0.000 0.810 302 A HN 0.770 nan 8.150 nan 0.000 0.445 303 S N -5.055 110.701 115.700 0.094 0.000 2.607 303 S HA 0.541 5.011 4.470 0.000 0.000 0.273 303 S C 0.586 174.973 174.600 -0.354 0.000 1.148 303 S CA 0.376 58.584 58.200 0.014 0.000 0.833 303 S CB 1.059 64.325 63.200 0.111 0.000 1.130 303 S HN 1.934 nan 8.310 nan 0.000 0.470 304 G N -0.487 108.060 108.800 -0.421 0.000 2.155 304 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 304 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 304 G C 0.702 175.232 174.900 -0.617 0.000 0.983 304 G CA 0.470 45.206 45.100 -0.608 0.000 0.676 304 G HN 1.042 nan 8.290 nan 0.000 0.528 305 C N -1.604 117.436 119.300 -0.433 0.000 2.662 305 C HA 0.737 5.197 4.460 0.000 0.000 0.307 305 C C 0.689 175.661 174.990 -0.029 0.000 1.796 305 C CA 0.527 59.441 59.018 -0.174 0.000 2.153 305 C CB -0.348 27.329 27.740 -0.105 0.000 1.725 305 C HN 0.378 nan 8.230 nan 0.000 0.733 306 L N -0.708 120.462 121.223 -0.087 0.000 2.388 306 L HA 0.451 4.791 4.340 0.000 0.000 0.264 306 L C -1.201 175.535 176.870 -0.224 0.000 0.998 306 L CA -0.076 54.689 54.840 -0.126 0.000 0.817 306 L CB 0.704 42.780 42.059 0.029 0.000 1.338 306 L HN 0.437 nan 8.230 nan 0.000 0.414 307 W N 0.959 122.089 121.300 -0.284 0.000 2.231 307 W HA 0.296 4.956 4.660 0.000 0.000 0.341 307 W C 0.847 177.145 176.519 -0.369 0.000 1.298 307 W CA 0.308 57.432 57.345 -0.368 0.000 1.266 307 W CB 0.431 29.580 29.460 -0.519 0.000 1.172 307 W HN 0.344 nan 8.180 nan 0.000 0.568 308 T N 3.368 117.878 114.554 -0.074 0.000 2.824 308 T HA 0.309 4.659 4.350 0.000 0.000 0.280 308 T C -0.497 174.069 174.700 -0.223 0.000 0.995 308 T CA -0.743 61.278 62.100 -0.131 0.000 1.009 308 T CB 0.339 69.244 68.868 0.060 0.000 0.955 308 T HN 0.343 nan 8.240 nan 0.000 0.452 309 W N 2.794 123.935 121.300 -0.266 0.000 2.274 309 W HA 0.427 5.087 4.660 0.000 0.000 0.345 309 W C 1.186 177.579 176.519 -0.209 0.000 1.265 309 W CA -0.311 56.879 57.345 -0.257 0.000 1.293 309 W CB 0.432 29.781 29.460 -0.186 0.000 1.175 309 W HN 0.915 nan 8.180 nan 0.000 0.577 310 G N 1.100 109.893 108.800 -0.010 0.000 2.568 310 G HA2 0.159 4.119 3.960 0.000 0.000 0.313 310 G HA3 0.159 4.119 3.960 0.000 0.000 0.313 310 G C -0.740 174.227 174.900 0.111 0.000 1.227 310 G CA -0.886 44.207 45.100 -0.012 0.000 0.979 310 G HN 0.452 nan 8.290 nan 0.000 0.486 311 N N -0.365 118.438 118.700 0.171 0.000 2.575 311 N HA 0.211 4.952 4.740 0.000 0.000 0.275 311 N C -0.439 175.132 175.510 0.101 0.000 1.202 311 N CA -0.057 53.116 53.050 0.206 0.000 0.945 311 N CB 0.091 38.706 38.487 0.214 0.000 1.247 311 N HN 0.506 nan 8.380 nan 0.000 0.510 312 E N -0.618 119.493 120.200 -0.148 0.000 2.331 312 E HA 0.413 4.763 4.350 0.000 0.000 0.275 312 E C -1.495 174.892 176.600 -0.355 0.000 0.895 312 E CA -0.557 55.830 56.400 -0.023 0.000 0.753 312 E CB 1.387 31.237 29.700 0.251 0.000 1.216 312 E HN 0.033 nan 8.360 nan 0.000 0.434 313 F N 1.158 121.185 119.950 0.127 0.000 2.563 313 F HA 0.900 5.427 4.527 0.000 0.000 0.316 313 F C 0.670 176.582 175.800 0.186 0.000 1.076 313 F CA -0.148 57.893 58.000 0.069 0.000 0.921 313 F CB 2.661 41.593 39.000 -0.112 0.000 1.209 313 F HN 0.547 nan 8.300 nan 0.000 0.462 314 G N 0.123 109.145 108.800 0.370 0.000 2.336 314 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 314 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 314 G C -0.546 174.465 174.900 0.185 0.000 1.375 314 G CA 0.300 45.491 45.100 0.151 0.000 0.885 314 G HN 1.537 nan 8.290 nan 0.000 0.599 315 G N -1.897 106.895 108.800 -0.013 0.000 2.481 315 G HA2 0.187 4.147 3.960 0.000 0.000 0.230 315 G HA3 0.187 4.147 3.960 0.000 0.000 0.230 315 G C 0.133 175.052 174.900 0.032 0.000 1.210 315 G CA 0.446 45.564 45.100 0.031 0.000 0.936 315 G HN 1.902 nan 8.290 nan 0.000 0.583 316 V N 2.816 122.762 119.914 0.053 0.000 2.572 316 V HA 0.318 4.438 4.120 0.000 0.000 0.291 316 V C 0.455 176.511 176.094 -0.064 0.000 1.039 316 V CA -0.274 62.024 62.300 -0.004 0.000 1.055 316 V CB 1.056 32.886 31.823 0.013 0.000 0.969 316 V HN 0.629 nan 8.190 nan 0.000 0.482 317 N N 2.916 121.574 118.700 -0.070 0.000 2.492 317 N HA 0.455 5.195 4.740 0.000 0.000 0.289 317 N C 0.383 175.819 175.510 -0.123 0.000 1.133 317 N CA -0.058 52.940 53.050 -0.086 0.000 0.961 317 N CB 1.724 40.168 38.487 -0.072 0.000 1.186 317 N HN 0.764 nan 8.380 nan 0.000 0.493 318 G N -0.491 108.231 108.800 -0.130 0.000 2.611 318 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 318 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 318 G C -0.146 174.655 174.900 -0.166 0.000 1.305 318 G CA -0.383 44.633 45.100 -0.141 0.000 1.010 318 G HN 0.653 nan 8.290 nan 0.000 0.509 319 A N -0.657 122.056 122.820 -0.179 0.000 2.483 319 A HA 0.423 4.743 4.320 0.000 0.000 0.238 319 A C 0.985 178.328 177.584 -0.403 0.000 1.070 319 A CA 0.151 52.051 52.037 -0.228 0.000 0.770 319 A CB 0.142 19.028 19.000 -0.190 0.000 1.008 319 A HN 0.626 nan 8.150 nan 0.000 0.497 320 S N 1.588 117.011 115.700 -0.461 0.000 3.983 320 S HA 0.286 4.756 4.470 0.000 0.000 0.194 320 S C -0.076 173.862 174.600 -1.103 0.000 1.464 320 S CA 0.113 57.792 58.200 -0.868 0.000 1.021 320 S CB -1.016 61.956 63.200 -0.380 0.000 1.424 320 S HN 0.732 nan 8.310 nan 0.000 0.473 321 E N -0.125 119.409 120.200 -1.110 0.000 2.375 321 E HA 0.247 4.597 4.350 0.000 0.000 0.280 321 E C -1.601 174.793 176.600 -0.344 0.000 0.972 321 E CA -1.012 55.048 56.400 -0.567 0.000 0.782 321 E CB 0.477 30.052 29.700 -0.208 0.000 1.229 321 E HN 0.103 nan 8.360 nan 0.000 0.439 322 Y N 1.305 121.673 120.300 0.114 0.000 2.650 322 Y HA 0.168 4.718 4.550 0.000 0.000 0.331 322 Y C 0.159 176.073 175.900 0.023 0.000 1.165 322 Y CA 0.707 58.885 58.100 0.130 0.000 1.473 322 Y CB 0.941 39.484 38.460 0.140 0.000 1.224 322 Y HN 0.387 nan 8.280 nan 0.000 0.533 323 T N 3.310 117.953 114.554 0.148 0.000 2.847 323 T HA 0.533 4.883 4.350 0.000 0.000 0.291 323 T C -0.145 174.594 174.700 0.065 0.000 0.998 323 T CA -0.807 61.330 62.100 0.062 0.000 0.967 323 T CB 0.920 69.786 68.868 -0.003 0.000 0.954 323 T HN 0.664 nan 8.240 nan 0.000 0.441 324 A N 3.926 126.774 122.820 0.046 0.000 3.004 324 A HA 0.359 4.679 4.320 0.000 0.000 0.286 324 A C 0.894 178.485 177.584 0.010 0.000 1.632 324 A CA -0.662 51.388 52.037 0.022 0.000 1.339 324 A CB -0.678 18.329 19.000 0.013 0.000 1.136 324 A HN 0.767 nan 8.150 nan 0.000 0.577 325 N N -0.115 118.593 118.700 0.013 0.000 2.299 325 N HA -0.013 4.727 4.740 0.000 0.000 0.246 325 N C 0.362 175.884 175.510 0.019 0.000 1.254 325 N CA 0.421 53.487 53.050 0.026 0.000 0.879 325 N CB -0.273 38.243 38.487 0.049 0.000 1.214 325 N HN 0.267 nan 8.380 nan 0.000 0.510 326 T N -3.825 110.682 114.554 -0.079 0.000 3.223 326 T HA 0.413 4.763 4.350 0.000 0.000 0.259 326 T C 1.167 175.733 174.700 -0.224 0.000 1.015 326 T CA 0.005 61.935 62.100 -0.284 0.000 0.908 326 T CB -0.613 68.001 68.868 -0.423 0.000 1.054 326 T HN 0.382 nan 8.240 nan 0.000 0.567 327 G N 0.624 109.373 108.800 -0.084 0.000 2.176 327 G HA2 0.137 4.097 3.960 0.000 0.000 0.252 327 G HA3 0.137 4.097 3.960 0.000 0.000 0.252 327 G C 0.946 175.819 174.900 -0.046 0.000 1.024 327 G CA 0.099 45.173 45.100 -0.043 0.000 0.755 327 G HN 1.879 nan 8.290 nan 0.000 0.507 328 G N -1.277 107.490 108.800 -0.054 0.000 2.142 328 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 328 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 328 G C 0.498 175.364 174.900 -0.056 0.000 1.015 328 G CA 0.762 45.836 45.100 -0.043 0.000 0.716 328 G HN 1.151 nan 8.290 nan 0.000 0.508 329 R N -0.100 120.345 120.500 -0.092 0.000 2.700 329 R HA 0.504 4.844 4.340 0.000 0.000 0.377 329 R C 1.056 177.299 176.300 -0.095 0.000 1.130 329 R CA 0.339 56.382 56.100 -0.095 0.000 1.055 329 R CB 0.638 30.861 30.300 -0.127 0.000 1.387 329 R HN 1.463 nan 8.270 nan 0.000 0.580 330 G N 0.200 108.955 108.800 -0.074 0.000 2.434 330 G HA2 -0.172 3.788 3.960 0.000 0.000 0.671 330 G HA3 -0.172 3.788 3.960 0.000 0.000 0.671 330 G C -0.875 174.006 174.900 -0.033 0.000 1.280 330 G CA -0.945 44.122 45.100 -0.055 0.000 0.975 330 G HN 0.097 nan 8.290 nan 0.000 0.510 331 S N -1.283 114.427 115.700 0.015 0.000 2.600 331 S HA 0.854 5.324 4.470 0.000 0.000 0.300 331 S C 0.307 175.009 174.600 0.169 0.000 1.087 331 S CA -0.063 58.196 58.200 0.098 0.000 0.965 331 S CB 1.767 65.067 63.200 0.167 0.000 1.089 331 S HN 1.965 nan 8.310 nan 0.000 0.496 332 V N 0.239 120.246 119.914 0.156 0.000 2.919 332 V HA 0.789 4.909 4.120 0.000 0.000 0.316 332 V C -1.522 174.639 176.094 0.113 0.000 1.077 332 V CA -0.737 61.640 62.300 0.128 0.000 0.977 332 V CB 1.550 33.404 31.823 0.052 0.000 1.039 332 V HN 0.908 nan 8.190 nan 0.000 0.441 333 Y N 2.506 122.737 120.300 -0.115 0.000 2.361 333 Y HA 0.607 5.157 4.550 0.000 0.000 0.328 333 Y C 0.435 176.223 175.900 -0.188 0.000 1.044 333 Y CA -0.108 57.837 58.100 -0.259 0.000 1.085 333 Y CB 1.556 39.677 38.460 -0.565 0.000 1.194 333 Y HN 1.723 nan 8.280 nan 0.000 0.438 334 A N 4.023 126.695 122.820 -0.246 0.000 2.745 334 A HA -0.297 4.023 4.320 0.000 0.000 0.296 334 A C -0.025 177.511 177.584 -0.081 0.000 1.500 334 A CA 1.171 53.128 52.037 -0.132 0.000 0.766 334 A CB -1.929 17.075 19.000 0.007 0.000 1.030 334 A HN 0.738 nan 8.150 nan 0.000 0.489 335 Q N 0.603 120.344 119.800 -0.100 0.000 2.262 335 Q HA 0.417 4.757 4.340 0.000 0.000 0.272 335 Q C -1.871 174.076 176.000 -0.087 0.000 1.076 335 Q CA -1.411 54.332 55.803 -0.101 0.000 0.905 335 Q CB 0.504 29.188 28.738 -0.090 0.000 1.182 335 Q HN 0.581 nan 8.270 nan 0.000 0.390 336 P HA 0.061 nan 4.420 nan 0.000 0.271 336 P C -0.924 176.414 177.300 0.063 0.000 1.218 336 P CA -0.151 62.955 63.100 0.010 0.000 0.780 336 P CB 0.635 32.373 31.700 0.063 0.000 0.901 337 A N 2.439 125.286 122.820 0.044 0.000 2.520 337 A HA 0.387 4.707 4.320 0.000 0.000 0.235 337 A C 0.655 178.239 177.584 -0.001 0.000 1.065 337 A CA 0.188 52.228 52.037 0.006 0.000 0.764 337 A CB -0.534 18.462 19.000 -0.007 0.000 1.002 337 A HN 0.654 nan 8.150 nan 0.000 0.502 338 A N 1.447 124.129 122.820 -0.230 0.000 2.331 338 A HA 0.625 4.945 4.320 0.000 0.000 0.283 338 A C 0.808 178.058 177.584 -0.556 0.000 1.142 338 A CA 0.090 51.696 52.037 -0.718 0.000 0.812 338 A CB -0.021 18.341 19.000 -1.063 0.000 1.074 338 A HN 2.238 nan 8.150 nan 0.000 0.497 339 A N 1.754 124.039 122.820 -0.891 0.000 2.520 339 A HA 0.507 4.827 4.320 0.000 0.000 0.235 339 A C -0.172 176.672 177.584 -1.234 0.000 1.065 339 A CA 0.343 51.462 52.037 -1.530 0.000 0.764 339 A CB -0.149 17.624 19.000 -2.046 0.000 1.002 339 A HN 0.874 nan 8.150 nan 0.000 0.502 340 L N 1.421 121.770 121.223 -1.457 0.000 2.410 340 L HA 0.587 4.927 4.340 0.000 0.000 0.270 340 L C -1.376 174.954 176.870 -0.899 0.000 0.983 340 L CA -0.308 53.872 54.840 -1.101 0.000 0.822 340 L CB 1.786 43.123 42.059 -1.203 0.000 1.285 340 L HN 0.647 nan 8.230 nan 0.000 0.409 341 F N 0.875 120.610 119.950 -0.357 0.000 2.532 341 F HA 0.732 5.259 4.527 0.000 0.000 0.321 341 F C 0.977 176.423 175.800 -0.590 0.000 1.089 341 F CA -0.358 57.245 58.000 -0.662 0.000 0.926 341 F CB 1.980 40.099 39.000 -1.469 0.000 1.168 341 F HN 0.607 nan 8.300 nan 0.000 0.459 342 G N 0.763 109.412 108.800 -0.251 0.000 2.349 342 G HA2 0.257 4.217 3.960 0.000 0.000 0.213 342 G HA3 0.257 4.217 3.960 0.000 0.000 0.213 342 G C 0.483 175.097 174.900 -0.476 0.000 1.044 342 G CA 0.035 45.092 45.100 -0.072 0.000 0.633 342 G HN 1.975 nan 8.290 nan 0.000 0.506 343 G N -0.219 107.734 108.800 -1.411 0.000 2.705 343 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 343 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 343 G C -0.365 173.681 174.900 -1.423 0.000 1.285 343 G CA 0.475 44.406 45.100 -1.948 0.000 0.800 343 G HN 2.199 nan 8.290 nan 0.000 0.611 344 N N -0.953 116.947 118.700 -1.334 0.000 2.813 344 N HA 0.658 5.398 4.740 0.000 0.000 0.320 344 N C 1.240 176.437 175.510 -0.522 0.000 1.315 344 N CA -0.274 52.282 53.050 -0.823 0.000 0.871 344 N CB 0.013 37.954 38.487 -0.909 0.000 1.241 344 N HN 1.092 nan 8.380 nan 0.000 0.602 345 W N -0.852 120.314 121.300 -0.224 0.000 2.392 345 W HA 0.032 4.692 4.660 0.000 0.000 0.279 345 W C 1.148 177.614 176.519 -0.088 0.000 1.225 345 W CA 1.158 58.415 57.345 -0.147 0.000 1.233 345 W CB -1.256 28.157 29.460 -0.079 0.000 1.122 345 W HN 0.495 nan 8.180 nan 0.000 0.561 346 S N -0.697 114.770 115.700 -0.388 0.000 2.605 346 S HA 0.114 4.584 4.470 0.000 0.000 0.217 346 S C 0.861 175.397 174.600 -0.107 0.000 0.958 346 S CA 0.241 58.356 58.200 -0.141 0.000 0.919 346 S CB -0.909 62.147 63.200 -0.240 0.000 0.780 346 S HN 0.422 nan 8.310 nan 0.000 0.507 347 N N 0.961 119.575 118.700 -0.145 0.000 2.230 347 N HA 0.180 4.920 4.740 0.000 0.000 0.202 347 N C 0.485 176.023 175.510 0.047 0.000 1.119 347 N CA 0.424 53.431 53.050 -0.071 0.000 0.851 347 N CB 0.337 38.699 38.487 -0.208 0.000 0.990 347 N HN 0.363 nan 8.380 nan 0.000 0.497 348 T N -0.866 113.703 114.554 0.026 0.000 14.043 348 T HA -0.331 4.019 4.350 0.000 0.000 0.422 348 T C 1.176 175.866 174.700 -0.017 0.000 1.438 348 T CA 1.920 64.042 62.100 0.037 0.000 2.348 348 T CB -1.422 67.491 68.868 0.074 0.000 2.748 348 T HN 0.414 nan 8.240 nan 0.000 0.266 349 S N -0.027 115.599 115.700 -0.124 0.000 2.660 349 S HA 0.047 4.517 4.470 0.000 0.000 0.228 349 S C 1.126 175.561 174.600 -0.276 0.000 0.966 349 S CA 1.613 59.687 58.200 -0.209 0.000 0.940 349 S CB -0.481 62.562 63.200 -0.261 0.000 0.773 349 S HN 0.826 nan 8.310 nan 0.000 0.535 350 H N 0.447 119.515 119.070 -0.003 0.000 2.575 350 H HA 0.398 4.955 4.556 0.000 0.000 0.267 350 H C 0.749 176.065 175.328 -0.019 0.000 0.966 350 H CA 0.197 56.252 56.048 0.012 0.000 1.165 350 H CB 0.349 30.127 29.762 0.027 0.000 1.433 350 H HN 0.283 nan 8.280 nan 0.000 0.544 351 S N -0.002 115.697 115.700 -0.001 0.000 2.614 351 S HA 0.556 5.026 4.470 0.000 0.000 0.265 351 S C 0.799 175.409 174.600 0.017 0.000 1.303 351 S CA 0.186 58.330 58.200 -0.093 0.000 1.000 351 S CB 1.211 64.298 63.200 -0.187 0.000 0.935 351 S HN 0.689 nan 8.310 nan 0.000 0.551 352 G N 0.302 109.133 108.800 0.051 0.000 2.359 352 G HA2 0.156 4.116 3.960 0.000 0.000 0.293 352 G HA3 0.156 4.116 3.960 0.000 0.000 0.293 352 G C 0.336 175.388 174.900 0.253 0.000 1.300 352 G CA -0.061 45.120 45.100 0.134 0.000 0.888 352 G HN 0.849 nan 8.290 nan 0.000 0.541 353 S N -1.196 114.643 115.700 0.232 0.000 2.555 353 S HA 0.057 4.527 4.470 0.000 0.000 0.230 353 S C 1.478 176.347 174.600 0.449 0.000 0.978 353 S CA 1.259 59.626 58.200 0.277 0.000 0.934 353 S CB -0.016 63.267 63.200 0.138 0.000 0.766 353 S HN 0.594 nan 8.310 nan 0.000 0.533 354 R N 0.545 121.290 120.500 0.408 0.000 2.565 354 R HA 0.443 4.783 4.340 0.000 0.000 0.347 354 R C 0.107 176.709 176.300 0.504 0.000 1.010 354 R CA 0.200 56.605 56.100 0.508 0.000 1.126 354 R CB 0.697 31.198 30.300 0.335 0.000 1.331 354 R HN 0.376 nan 8.270 nan 0.000 0.552 355 A N 1.647 124.690 122.820 0.371 0.000 2.524 355 A HA 0.527 4.847 4.320 0.000 0.000 0.250 355 A C 0.025 177.810 177.584 0.334 0.000 1.078 355 A CA 0.243 52.459 52.037 0.298 0.000 0.761 355 A CB 0.171 19.248 19.000 0.128 0.000 1.012 355 A HN 0.308 nan 8.150 nan 0.000 0.500 356 A N 2.716 125.723 122.820 0.311 0.000 2.429 356 A HA 0.569 4.889 4.320 0.000 0.000 0.289 356 A C -1.123 176.413 177.584 -0.080 0.000 1.043 356 A CA -0.398 51.669 52.037 0.051 0.000 0.722 356 A CB 0.945 19.979 19.000 0.056 0.000 1.243 356 A HN 1.701 nan 8.150 nan 0.000 0.415 357 L N 1.964 122.854 121.223 -0.555 0.000 2.325 357 L HA 0.882 5.222 4.340 0.000 0.000 0.281 357 L C -1.602 174.867 176.870 -0.667 0.000 1.004 357 L CA -0.331 54.165 54.840 -0.572 0.000 0.823 357 L CB 0.863 42.286 42.059 -1.060 0.000 1.236 357 L HN 0.647 nan 8.230 nan 0.000 0.415 358 W N 5.510 126.658 121.300 -0.254 0.000 1.689 358 W HA 0.327 4.987 4.660 0.000 0.000 0.294 358 W C -0.085 176.386 176.519 -0.080 0.000 0.824 358 W CA -0.259 56.971 57.345 -0.192 0.000 2.398 358 W CB 0.169 29.550 29.460 -0.132 0.000 2.375 358 W HN 0.673 nan 8.180 nan 0.000 0.478 359 Y N -0.613 119.616 120.300 -0.117 0.000 2.572 359 Y HA 0.364 4.914 4.550 0.000 0.000 0.274 359 Y C 0.501 176.343 175.900 -0.095 0.000 1.135 359 Y CA 0.157 58.197 58.100 -0.101 0.000 1.230 359 Y CB 0.480 38.848 38.460 -0.154 0.000 1.293 359 Y HN -0.291 nan 8.280 nan 0.000 0.501 360 V N 2.790 122.635 119.914 -0.116 0.000 2.455 360 V HA 0.411 4.531 4.120 0.000 0.000 0.273 360 V C 0.930 177.031 176.094 0.013 0.000 1.045 360 V CA -0.173 62.092 62.300 -0.059 0.000 0.976 360 V CB 0.265 32.069 31.823 -0.032 0.000 0.993 360 V HN 0.394 nan 8.190 nan 0.000 0.475 361 G N 6.124 114.911 108.800 -0.022 0.000 2.554 361 G HA2 0.256 4.216 3.960 0.000 0.000 0.238 361 G HA3 0.256 4.216 3.960 0.000 0.000 0.238 361 G C -0.988 173.905 174.900 -0.012 0.000 1.259 361 G CA -0.731 44.350 45.100 -0.032 0.000 0.843 361 G HN 0.622 nan 8.290 nan 0.000 0.582 362 P HA -0.106 nan 4.420 nan 0.000 0.226 362 P C 1.758 178.853 177.300 -0.343 0.000 1.153 362 P CA 1.432 64.196 63.100 -0.560 0.000 0.777 362 P CB 0.178 31.348 31.700 -0.882 0.000 0.794 363 S N -2.032 113.654 115.700 -0.025 0.000 2.489 363 S HA -0.026 4.444 4.470 0.000 0.000 0.228 363 S C 0.895 175.564 174.600 0.115 0.000 0.995 363 S CA -0.123 58.168 58.200 0.152 0.000 0.934 363 S CB -1.155 62.147 63.200 0.169 0.000 0.771 363 S HN 0.115 nan 8.310 nan 0.000 0.522 364 N N 1.380 120.164 118.700 0.140 0.000 2.483 364 N HA 0.497 5.237 4.740 0.000 0.000 0.269 364 N C -0.859 174.754 175.510 0.172 0.000 1.209 364 N CA -0.012 53.106 53.050 0.113 0.000 0.969 364 N CB 1.191 39.815 38.487 0.229 0.000 1.173 364 N HN 0.214 nan 8.380 nan 0.000 0.475 365 S N 0.887 116.471 115.700 -0.194 0.000 2.619 365 S HA 0.697 5.168 4.470 0.000 0.000 0.280 365 S C -1.870 172.402 174.600 -0.546 0.000 1.150 365 S CA -0.598 57.537 58.200 -0.109 0.000 0.978 365 S CB -0.028 63.160 63.200 -0.020 0.000 1.041 365 S HN 0.379 nan 8.310 nan 0.000 0.485 366 F N 1.807 121.812 119.950 0.092 0.000 2.613 366 F HA 0.637 5.164 4.527 0.000 0.000 0.310 366 F C 1.092 176.933 175.800 0.068 0.000 1.085 366 F CA -0.648 57.379 58.000 0.045 0.000 0.945 366 F CB 1.492 40.468 39.000 -0.041 0.000 1.298 366 F HN 0.650 nan 8.300 nan 0.000 0.455 367 A N 1.161 124.169 122.820 0.313 0.000 2.024 367 A HA 0.043 4.363 4.320 0.000 0.000 0.220 367 A C 1.855 179.641 177.584 0.337 0.000 1.164 367 A CA 1.905 54.132 52.037 0.317 0.000 0.643 367 A CB -1.088 18.134 19.000 0.371 0.000 0.806 367 A HN 0.965 nan 8.150 nan 0.000 0.451 368 G N -1.041 107.821 108.800 0.103 0.000 3.523 368 G HA2 0.463 4.423 3.960 0.000 0.000 0.270 368 G HA3 0.463 4.423 3.960 0.000 0.000 0.270 368 G C 0.039 174.907 174.900 -0.054 0.000 1.134 368 G CA -0.213 44.787 45.100 -0.167 0.000 0.825 368 G HN 0.353 nan 8.290 nan 0.000 0.534 369 I N 0.984 121.533 120.570 -0.036 0.000 2.410 369 I HA 0.569 4.739 4.170 0.000 0.000 0.286 369 I C 0.711 176.649 176.117 -0.298 0.000 1.009 369 I CA -0.647 60.496 61.300 -0.260 0.000 1.111 369 I CB 2.008 39.701 38.000 -0.511 0.000 1.262 369 I HN 0.084 nan 8.210 nan 0.000 0.443 370 G N 4.205 112.763 108.800 -0.403 0.000 3.259 370 G HA2 0.923 4.883 3.960 0.000 0.000 0.178 370 G HA3 0.923 4.883 3.960 0.000 0.000 0.178 370 G C -1.488 172.980 174.900 -0.720 0.000 1.129 370 G CA -0.416 44.375 45.100 -0.516 0.000 0.816 370 G HN 0.736 nan 8.290 nan 0.000 0.634 371 A N -1.002 121.624 122.820 -0.323 0.000 2.604 371 A HA 0.832 5.152 4.320 0.000 0.000 0.295 371 A C -1.002 176.627 177.584 0.075 0.000 1.067 371 A CA -0.511 51.455 52.037 -0.119 0.000 0.683 371 A CB 1.870 20.851 19.000 -0.031 0.000 1.281 371 A HN 0.771 nan 8.150 nan 0.000 0.407 372 R N 0.563 121.138 120.500 0.125 0.000 2.686 372 R HA 0.620 4.960 4.340 0.000 0.000 0.283 372 R C -0.038 176.361 176.300 0.164 0.000 0.978 372 R CA -0.124 56.076 56.100 0.166 0.000 0.897 372 R CB 2.060 32.490 30.300 0.217 0.000 1.192 372 R HN 1.178 nan 8.270 nan 0.000 0.457 373 G N 1.585 110.472 108.800 0.144 0.000 2.437 373 G HA2 0.540 4.500 3.960 0.000 0.000 0.319 373 G HA3 0.540 4.500 3.960 0.000 0.000 0.319 373 G C -0.721 174.283 174.900 0.174 0.000 1.158 373 G CA -0.371 44.809 45.100 0.132 0.000 0.899 373 G HN 0.541 nan 8.290 nan 0.000 0.502 374 V N -2.388 117.632 119.914 0.176 0.000 3.159 374 V HA 0.872 4.992 4.120 0.000 0.000 0.308 374 V C -0.559 175.650 176.094 0.192 0.000 1.190 374 V CA -1.002 61.442 62.300 0.240 0.000 1.037 374 V CB 1.275 33.258 31.823 0.266 0.000 1.060 374 V HN 1.034 nan 8.190 nan 0.000 0.437 375 C N 0.475 119.921 119.300 0.244 0.000 3.316 375 C HA 0.604 5.064 4.460 0.000 0.000 0.360 375 C C -1.108 174.043 174.990 0.269 0.000 1.560 375 C CA -0.247 58.879 59.018 0.180 0.000 1.229 375 C CB 1.929 29.724 27.740 0.092 0.000 1.823 375 C HN 1.132 nan 8.230 nan 0.000 0.440 376 D N 0.988 121.508 120.400 0.201 0.000 2.357 376 D HA 0.192 4.832 4.640 0.000 0.000 0.242 376 D C -0.112 176.399 176.300 0.353 0.000 1.153 376 D CA 0.385 54.533 54.000 0.247 0.000 0.918 376 D CB 0.230 41.120 40.800 0.150 0.000 1.181 376 D HN 0.516 nan 8.370 nan 0.000 0.435 377 H N 1.256 120.509 119.070 0.305 0.000 2.646 377 H HA 0.277 4.833 4.556 0.000 0.000 0.325 377 H C -1.004 174.412 175.328 0.146 0.000 1.075 377 H CA -0.484 55.758 56.048 0.322 0.000 1.421 377 H CB 0.880 30.693 29.762 0.086 0.000 1.461 377 H HN 0.082 nan 8.280 nan 0.000 0.525 378 L N 7.470 128.582 121.223 -0.184 0.000 2.319 378 L HA 0.389 4.729 4.340 0.000 0.000 0.281 378 L C -1.074 175.752 176.870 -0.073 0.000 1.005 378 L CA -0.401 54.400 54.840 -0.064 0.000 0.828 378 L CB 0.717 42.734 42.059 -0.071 0.000 1.227 378 L HN 0.518 nan 8.230 nan 0.000 0.415 379 I N 6.354 126.995 120.570 0.118 0.000 2.382 379 I HA 0.364 4.534 4.170 0.000 0.000 0.286 379 I C -0.342 175.878 176.117 0.172 0.000 1.002 379 I CA -0.404 61.022 61.300 0.210 0.000 1.135 379 I CB 1.256 39.441 38.000 0.310 0.000 1.288 379 I HN 0.492 nan 8.210 nan 0.000 0.448 380 L N 0.000 121.329 121.223 0.177 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.926 54.840 0.144 0.000 0.813 380 L CB 0.000 42.142 42.059 0.139 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502