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 1gq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE L 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 K N 2.293 122.670 120.400 -0.039 0.000 2.270 2 K HA 0.714 5.034 4.320 -0.000 0.000 0.276 2 K C -0.301 176.240 176.600 -0.098 0.000 1.023 2 K CA 0.082 56.337 56.287 -0.055 0.000 0.955 2 K CB 0.821 33.293 32.500 -0.047 0.000 0.975 2 K HN 0.533 nan 8.250 nan 0.000 0.471 3 A N 3.362 126.126 122.820 -0.095 0.000 2.422 3 A HA 0.554 4.874 4.320 -0.000 0.000 0.302 3 A C -1.091 176.432 177.584 -0.101 0.000 1.041 3 A CA -0.770 51.190 52.037 -0.128 0.000 0.708 3 A CB 1.389 20.340 19.000 -0.080 0.000 1.257 3 A HN 0.564 nan 8.150 nan 0.000 0.414 4 V N -0.166 119.668 119.914 -0.133 0.000 2.914 4 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 4 V C -0.530 175.597 176.094 0.055 0.000 1.084 4 V CA -0.884 61.412 62.300 -0.008 0.000 0.963 4 V CB 1.654 33.518 31.823 0.068 0.000 1.025 4 V HN 0.724 nan 8.190 nan 0.000 0.432 5 I N 2.474 123.105 120.570 0.102 0.000 2.354 5 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 5 I C -0.672 175.566 176.117 0.202 0.000 0.989 5 I CA -0.802 60.567 61.300 0.115 0.000 1.188 5 I CB 1.964 39.984 38.000 0.034 0.000 1.342 5 I HN 0.453 nan 8.210 nan 0.000 0.457 6 V N 7.657 127.699 119.914 0.213 0.000 2.459 6 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 6 V C -0.075 176.128 176.094 0.183 0.000 1.029 6 V CA -0.480 61.959 62.300 0.230 0.000 0.874 6 V CB 2.034 33.977 31.823 0.200 0.000 0.985 6 V HN 0.462 nan 8.190 nan 0.000 0.438 7 I N 6.096 126.785 120.570 0.198 0.000 2.495 7 I HA 0.338 4.508 4.170 -0.000 0.000 0.277 7 I C -2.679 173.527 176.117 0.149 0.000 1.045 7 I CA -1.840 59.562 61.300 0.170 0.000 1.135 7 I CB 1.961 40.083 38.000 0.203 0.000 1.241 7 I HN 0.389 nan 8.210 nan 0.000 0.469 8 P HA 0.145 nan 4.420 nan 0.000 0.271 8 P C -0.446 176.908 177.300 0.090 0.000 1.233 8 P CA -0.026 63.122 63.100 0.079 0.000 0.764 8 P CB 0.924 32.648 31.700 0.040 0.000 0.825 9 A N 3.902 126.781 122.820 0.098 0.000 3.216 9 A HA 0.355 4.675 4.320 -0.000 0.000 0.321 9 A C 0.274 177.919 177.584 0.103 0.000 1.042 9 A CA -0.701 51.394 52.037 0.098 0.000 0.838 9 A CB 0.114 19.181 19.000 0.113 0.000 1.136 9 A HN 0.569 nan 8.150 nan 0.000 0.483 10 R N -0.447 120.110 120.500 0.096 0.000 2.643 10 R HA 0.292 4.632 4.340 -0.000 0.000 0.270 10 R C 0.521 176.900 176.300 0.131 0.000 1.061 10 R CA -0.173 55.999 56.100 0.121 0.000 1.107 10 R CB 0.306 30.671 30.300 0.107 0.000 0.999 10 R HN 0.466 nan 8.270 nan 0.000 0.460 11 Y N 2.239 122.566 120.300 0.045 0.000 2.200 11 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 11 Y C 1.293 177.215 175.900 0.036 0.000 1.137 11 Y CA 1.778 59.901 58.100 0.039 0.000 1.163 11 Y CB -0.367 38.112 38.460 0.032 0.000 0.988 11 Y HN 0.889 nan 8.280 nan 0.000 0.518 12 G N 0.177 109.098 108.800 0.201 0.000 2.559 12 G HA2 0.310 4.270 3.960 -0.000 0.000 0.235 12 G HA3 0.310 4.270 3.960 -0.000 0.000 0.235 12 G C -1.011 173.906 174.900 0.028 0.000 1.266 12 G CA 0.431 45.602 45.100 0.119 0.000 0.847 12 G HN 0.285 nan 8.290 nan 0.000 0.583 13 S N -0.951 114.760 115.700 0.018 0.000 2.582 13 S HA 0.277 4.747 4.470 -0.000 0.000 0.296 13 S C 0.925 175.531 174.600 0.010 0.000 1.118 13 S CA 0.214 58.415 58.200 0.002 0.000 0.947 13 S CB 0.588 63.768 63.200 -0.032 0.000 1.131 13 S HN 1.380 nan 8.310 nan 0.000 0.453 14 S N 4.249 119.959 115.700 0.016 0.000 2.500 14 S HA 0.003 4.473 4.470 -0.000 0.000 0.239 14 S C 1.195 175.802 174.600 0.012 0.000 0.989 14 S CA 0.700 58.911 58.200 0.017 0.000 0.951 14 S CB -0.210 63.002 63.200 0.019 0.000 0.759 14 S HN 0.753 nan 8.310 nan 0.000 0.523 15 R N -0.696 119.807 120.500 0.005 0.000 2.612 15 R HA 0.434 4.774 4.340 -0.000 0.000 0.260 15 R C -0.285 176.012 176.300 -0.005 0.000 0.943 15 R CA 0.065 56.166 56.100 0.003 0.000 1.036 15 R CB 0.581 30.883 30.300 0.004 0.000 1.520 15 R HN 0.291 nan 8.270 nan 0.000 0.563 16 L N 2.000 123.213 121.223 -0.016 0.000 2.783 16 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 16 L C -2.558 174.268 176.870 -0.073 0.000 1.398 16 L CA -1.794 53.025 54.840 -0.035 0.000 0.802 16 L CB 1.341 43.380 42.059 -0.033 0.000 1.126 16 L HN -0.298 nan 8.230 nan 0.000 0.529 17 P HA -0.022 nan 4.420 nan 0.000 0.263 17 P C 1.126 178.250 177.300 -0.293 0.000 1.168 17 P CA 1.368 64.400 63.100 -0.113 0.000 0.759 17 P CB 0.704 32.404 31.700 0.000 0.000 0.782 18 G N 2.660 111.016 108.800 -0.741 0.000 2.205 18 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.261 18 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.261 18 G C 1.287 175.911 174.900 -0.460 0.000 0.980 18 G CA 0.691 45.154 45.100 -1.061 0.000 0.632 18 G HN 0.646 nan 8.290 nan 0.000 0.533 19 K N 1.218 121.455 120.400 -0.273 0.000 2.127 19 K HA -0.264 4.056 4.320 -0.000 0.000 0.222 19 K C 0.432 176.987 176.600 -0.075 0.000 1.034 19 K CA 2.799 59.011 56.287 -0.126 0.000 0.955 19 K CB -0.785 31.665 32.500 -0.082 0.000 0.786 19 K HN 0.469 nan 8.250 nan 0.000 0.465 20 P HA -0.180 nan 4.420 nan 0.000 0.219 20 P C 0.931 178.249 177.300 0.029 0.000 1.144 20 P CA 1.529 64.634 63.100 0.008 0.000 0.806 20 P CB -0.096 31.624 31.700 0.033 0.000 0.771 21 L N -1.549 119.668 121.223 -0.009 0.000 2.628 21 L HA 0.167 4.507 4.340 -0.000 0.000 0.229 21 L C 1.210 178.093 176.870 0.021 0.000 1.137 21 L CA -0.454 54.403 54.840 0.027 0.000 0.909 21 L CB -0.391 41.690 42.059 0.036 0.000 1.137 21 L HN -0.104 nan 8.230 nan 0.000 0.470 22 L N 0.620 121.847 121.223 0.007 0.000 2.456 22 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 22 L C 0.228 177.122 176.870 0.039 0.000 1.189 22 L CA 0.040 54.888 54.840 0.014 0.000 0.846 22 L CB 0.348 42.409 42.059 0.004 0.000 1.111 22 L HN 0.029 nan 8.230 nan 0.000 0.475 23 D N 3.681 124.102 120.400 0.036 0.000 2.295 23 D HA 0.402 5.042 4.640 -0.000 0.000 0.248 23 D C -0.681 175.656 176.300 0.062 0.000 1.154 23 D CA -0.058 53.970 54.000 0.047 0.000 0.857 23 D CB 0.591 41.411 40.800 0.033 0.000 1.117 23 D HN 0.210 nan 8.370 nan 0.000 0.468 24 I N 4.694 125.332 120.570 0.114 0.000 2.410 24 I HA 0.111 4.280 4.170 -0.000 0.000 0.286 24 I C 0.403 176.640 176.117 0.201 0.000 1.009 24 I CA -1.235 60.142 61.300 0.129 0.000 1.111 24 I CB 1.968 40.030 38.000 0.104 0.000 1.262 24 I HN 0.423 nan 8.210 nan 0.000 0.443 25 V N 3.084 123.060 119.914 0.102 0.000 4.614 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 25 V C 0.934 177.068 176.094 0.066 0.000 0.564 25 V CA 1.126 63.477 62.300 0.084 0.000 0.790 25 V CB -2.554 29.323 31.823 0.088 0.000 0.747 25 V HN 1.459 nan 8.190 nan 0.000 1.119 26 G N -1.281 107.544 108.800 0.042 0.000 2.232 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 26 G C 0.056 174.935 174.900 -0.035 0.000 0.996 26 G CA 0.284 45.386 45.100 0.003 0.000 0.626 26 G HN 0.979 nan 8.290 nan 0.000 0.509 27 K N 1.380 121.738 120.400 -0.070 0.000 2.328 27 K HA 0.583 4.903 4.320 -0.000 0.000 0.246 27 K C -2.735 173.813 176.600 -0.086 0.000 0.955 27 K CA -2.138 54.048 56.287 -0.168 0.000 0.817 27 K CB 3.002 35.241 32.500 -0.436 0.000 1.208 27 K HN 0.010 nan 8.250 nan 0.000 0.432 28 P HA -0.024 nan 4.420 nan 0.000 0.276 28 P C 0.423 177.757 177.300 0.057 0.000 1.230 28 P CA -0.024 63.096 63.100 0.032 0.000 0.776 28 P CB 0.889 32.635 31.700 0.077 0.000 0.888 29 M N 3.643 123.316 119.600 0.121 0.000 2.124 29 M HA -0.267 4.213 4.480 -0.000 0.000 0.253 29 M C 1.671 178.063 176.300 0.154 0.000 1.077 29 M CA 2.206 57.610 55.300 0.174 0.000 1.085 29 M CB -0.621 32.039 32.600 0.100 0.000 1.320 29 M HN 0.265 nan 8.290 nan 0.000 0.404 30 I N 0.518 121.166 120.570 0.130 0.000 2.264 30 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 30 I C 2.342 178.566 176.117 0.177 0.000 1.111 30 I CA 1.890 63.290 61.300 0.167 0.000 1.382 30 I CB -0.593 37.522 38.000 0.191 0.000 1.060 30 I HN 0.539 nan 8.210 nan 0.000 0.418 31 Q N -0.642 119.180 119.800 0.037 0.000 2.050 31 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 31 Q C 2.301 178.182 176.000 -0.197 0.000 0.980 31 Q CA 1.619 57.216 55.803 -0.344 0.000 0.840 31 Q CB -0.227 27.999 28.738 -0.852 0.000 0.898 31 Q HN 0.597 nan 8.270 nan 0.000 0.424 32 H N -0.451 118.563 119.070 -0.094 0.000 2.265 32 H HA -0.169 4.386 4.556 -0.000 0.000 0.293 32 H C 2.266 177.591 175.328 -0.006 0.000 1.089 32 H CA 1.950 57.965 56.048 -0.055 0.000 1.244 32 H CB -0.460 29.282 29.762 -0.033 0.000 1.355 32 H HN 0.175 nan 8.280 nan 0.000 0.485 33 V N 0.629 120.650 119.914 0.177 0.000 2.282 33 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 33 V C 2.279 178.449 176.094 0.126 0.000 1.057 33 V CA 2.145 64.524 62.300 0.131 0.000 1.032 33 V CB -1.006 30.901 31.823 0.141 0.000 0.645 33 V HN 0.359 nan 8.190 nan 0.000 0.447 34 Y N 1.114 121.445 120.300 0.052 0.000 2.089 34 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 34 Y C 2.698 178.604 175.900 0.011 0.000 1.139 34 Y CA 2.248 60.386 58.100 0.064 0.000 1.123 34 Y CB -0.233 38.328 38.460 0.168 0.000 0.980 34 Y HN 0.319 nan 8.280 nan 0.000 0.493 35 E N -0.124 120.145 120.200 0.115 0.000 2.070 35 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 35 E C 2.251 178.825 176.600 -0.044 0.000 1.004 35 E CA 1.587 57.995 56.400 0.013 0.000 0.805 35 E CB -0.279 29.400 29.700 -0.036 0.000 0.744 35 E HN 0.536 nan 8.360 nan 0.000 0.451 36 R N 0.419 120.909 120.500 -0.016 0.000 2.081 36 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 36 R C 2.430 178.690 176.300 -0.066 0.000 1.131 36 R CA 1.074 57.158 56.100 -0.026 0.000 0.960 36 R CB -0.371 29.931 30.300 0.004 0.000 0.856 36 R HN 0.124 nan 8.270 nan 0.000 0.436 37 A N 1.476 124.235 122.820 -0.101 0.000 1.933 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 37 A C 2.179 179.651 177.584 -0.188 0.000 1.175 37 A CA 1.045 52.999 52.037 -0.139 0.000 0.628 37 A CB -0.528 18.367 19.000 -0.175 0.000 0.814 37 A HN 0.190 nan 8.150 nan 0.000 0.444 38 L N -0.753 120.314 121.223 -0.260 0.000 2.265 38 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 38 L C 2.561 179.358 176.870 -0.121 0.000 1.117 38 L CA 1.190 55.896 54.840 -0.223 0.000 0.782 38 L CB -0.387 41.546 42.059 -0.210 0.000 0.914 38 L HN 0.550 nan 8.230 nan 0.000 0.441 39 Q N -0.953 118.791 119.800 -0.093 0.000 2.389 39 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 39 Q C 0.454 176.418 176.000 -0.060 0.000 0.944 39 Q CA 0.014 55.779 55.803 -0.063 0.000 0.908 39 Q CB 0.344 29.053 28.738 -0.048 0.000 1.002 39 Q HN 0.251 nan 8.270 nan 0.000 0.493 40 V N 2.076 121.948 119.914 -0.070 0.000 2.529 40 V HA 0.117 4.237 4.120 -0.000 0.000 0.292 40 V C 0.383 176.441 176.094 -0.059 0.000 1.028 40 V CA -0.325 61.938 62.300 -0.061 0.000 1.074 40 V CB 0.445 32.231 31.823 -0.062 0.000 0.958 40 V HN 0.203 nan 8.190 nan 0.000 0.481 41 A N 4.184 126.972 122.820 -0.052 0.000 2.332 41 A HA 0.631 4.951 4.320 -0.000 0.000 0.258 41 A C 1.464 179.019 177.584 -0.049 0.000 1.087 41 A CA 0.331 52.340 52.037 -0.048 0.000 0.802 41 A CB 0.227 19.201 19.000 -0.043 0.000 1.042 41 A HN 2.079 nan 8.150 nan 0.000 0.489 42 G N -0.547 108.227 108.800 -0.044 0.000 2.179 42 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 42 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 42 G C 0.152 175.026 174.900 -0.044 0.000 0.977 42 G CA 0.251 45.325 45.100 -0.043 0.000 0.641 42 G HN 1.360 nan 8.290 nan 0.000 0.533 43 V N 0.599 120.484 119.914 -0.049 0.000 2.481 43 V HA 0.693 4.812 4.120 -0.000 0.000 0.286 43 V C 1.279 177.345 176.094 -0.046 0.000 1.042 43 V CA 0.420 62.690 62.300 -0.049 0.000 0.928 43 V CB 1.477 33.265 31.823 -0.059 0.000 0.986 43 V HN 0.719 nan 8.190 nan 0.000 0.462 44 A N 3.922 126.721 122.820 -0.035 0.000 2.044 44 A HA 0.306 4.626 4.320 -0.000 0.000 0.213 44 A C 0.678 178.248 177.584 -0.023 0.000 1.169 44 A CA 0.454 52.478 52.037 -0.023 0.000 0.724 44 A CB 0.174 19.170 19.000 -0.007 0.000 0.840 44 A HN 0.795 nan 8.150 nan 0.000 0.463 45 E N -0.997 119.194 120.200 -0.016 0.000 2.321 45 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 45 E C -1.939 174.611 176.600 -0.083 0.000 0.902 45 E CA -0.552 55.816 56.400 -0.054 0.000 0.758 45 E CB 2.729 32.507 29.700 0.129 0.000 1.213 45 E HN -0.036 nan 8.360 nan 0.000 0.426 46 V N 2.804 122.564 119.914 -0.258 0.000 2.350 46 V HA 0.415 4.535 4.120 -0.000 0.000 0.285 46 V C -1.113 174.889 176.094 -0.153 0.000 1.014 46 V CA -0.665 61.514 62.300 -0.202 0.000 0.831 46 V CB 0.389 31.928 31.823 -0.474 0.000 1.000 46 V HN 0.586 nan 8.190 nan 0.000 0.433 47 W N 2.979 124.372 121.300 0.156 0.000 2.689 47 W HA 0.745 5.405 4.660 -0.000 0.000 0.340 47 W C -0.639 176.004 176.519 0.207 0.000 1.060 47 W CA -0.875 56.588 57.345 0.197 0.000 1.218 47 W CB 2.107 31.645 29.460 0.131 0.000 1.410 47 W HN 0.264 nan 8.180 nan 0.000 0.528 48 V N 3.015 123.222 119.914 0.487 0.000 2.357 48 V HA 0.629 4.749 4.120 -0.000 0.000 0.284 48 V C -0.003 176.246 176.094 0.258 0.000 1.018 48 V CA -1.120 61.373 62.300 0.322 0.000 0.841 48 V CB 0.817 32.788 31.823 0.247 0.000 0.991 48 V HN 0.624 nan 8.190 nan 0.000 0.437 49 A N 3.608 126.541 122.820 0.189 0.000 2.269 49 A HA 0.710 5.029 4.320 -0.000 0.000 0.302 49 A C 0.182 177.832 177.584 0.110 0.000 1.266 49 A CA -0.135 51.975 52.037 0.122 0.000 0.894 49 A CB 0.826 19.866 19.000 0.066 0.000 1.147 49 A HN 0.778 nan 8.150 nan 0.000 0.537 50 T N -0.033 114.584 114.554 0.107 0.000 2.910 50 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 50 T C 0.273 175.035 174.700 0.103 0.000 1.050 50 T CA 0.127 62.291 62.100 0.107 0.000 1.011 50 T CB 1.373 70.303 68.868 0.103 0.000 1.195 50 T HN 0.676 nan 8.240 nan 0.000 0.540 51 D N -0.018 120.446 120.400 0.107 0.000 2.498 51 D HA 0.142 4.782 4.640 -0.000 0.000 0.223 51 D C -0.080 176.255 176.300 0.058 0.000 1.125 51 D CA -0.080 53.973 54.000 0.089 0.000 0.835 51 D CB 0.449 41.312 40.800 0.105 0.000 1.086 51 D HN 0.452 nan 8.370 nan 0.000 0.510 52 D N 0.428 120.871 120.400 0.072 0.000 2.481 52 D HA 0.259 4.899 4.640 -0.000 0.000 0.244 52 D C -2.027 174.281 176.300 0.014 0.000 1.057 52 D CA -2.002 52.005 54.000 0.013 0.000 0.848 52 D CB 3.264 44.060 40.800 -0.006 0.000 1.388 52 D HN -0.282 nan 8.370 nan 0.000 0.475 53 P HA 0.038 nan 4.420 nan 0.000 0.221 53 P C 1.029 178.324 177.300 -0.008 0.000 1.150 53 P CA 0.871 63.960 63.100 -0.018 0.000 0.800 53 P CB 0.451 32.130 31.700 -0.035 0.000 0.787 54 R N -0.853 119.641 120.500 -0.010 0.000 2.090 54 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 54 R C 1.997 178.350 176.300 0.089 0.000 1.110 54 R CA 0.939 57.060 56.100 0.034 0.000 0.973 54 R CB -0.980 29.345 30.300 0.041 0.000 0.869 54 R HN 0.094 nan 8.270 nan 0.000 0.440 55 V N 1.128 121.122 119.914 0.133 0.000 2.379 55 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 55 V C 2.303 178.428 176.094 0.053 0.000 1.044 55 V CA 1.773 64.155 62.300 0.136 0.000 1.036 55 V CB -0.451 31.482 31.823 0.183 0.000 0.664 55 V HN 0.368 nan 8.190 nan 0.000 0.453 56 E N -0.155 120.066 120.200 0.035 0.000 2.023 56 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 56 E C 2.355 178.923 176.600 -0.054 0.000 1.003 56 E CA 1.542 57.940 56.400 -0.002 0.000 0.809 56 E CB -0.087 29.617 29.700 0.008 0.000 0.755 56 E HN 0.503 nan 8.360 nan 0.000 0.449 57 Q N 0.258 120.035 119.800 -0.039 0.000 1.998 57 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 57 Q C 2.236 178.172 176.000 -0.106 0.000 1.002 57 Q CA 1.770 57.536 55.803 -0.060 0.000 0.858 57 Q CB -0.953 27.768 28.738 -0.029 0.000 0.932 57 Q HN 0.425 nan 8.270 nan 0.000 0.416 58 A N 0.465 123.246 122.820 -0.065 0.000 1.896 58 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 58 A C 2.473 179.876 177.584 -0.302 0.000 1.206 58 A CA 2.456 54.451 52.037 -0.070 0.000 0.647 58 A CB -1.072 17.948 19.000 0.034 0.000 0.828 58 A HN 0.254 nan 8.150 nan 0.000 0.455 59 V N -0.383 119.288 119.914 -0.405 0.000 2.332 59 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 59 V C 2.593 178.087 176.094 -1.001 0.000 1.055 59 V CA 2.352 64.090 62.300 -0.938 0.000 1.038 59 V CB -0.947 30.579 31.823 -0.496 0.000 0.651 59 V HN 0.670 nan 8.190 nan 0.000 0.450 60 Q N -0.457 119.045 119.800 -0.496 0.000 2.230 60 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 60 Q C 2.402 178.211 176.000 -0.319 0.000 0.963 60 Q CA 1.295 56.886 55.803 -0.352 0.000 0.866 60 Q CB -0.346 28.282 28.738 -0.183 0.000 0.931 60 Q HN 0.692 nan 8.270 nan 0.000 0.452 61 A N 1.099 123.737 122.820 -0.303 0.000 1.940 61 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 61 A C 1.549 179.083 177.584 -0.083 0.000 1.176 61 A CA 1.351 53.298 52.037 -0.150 0.000 0.631 61 A CB -0.610 18.348 19.000 -0.071 0.000 0.814 61 A HN 0.565 nan 8.150 nan 0.000 0.446 62 F N -2.343 117.554 119.950 -0.090 0.000 2.641 62 F HA 0.527 5.054 4.527 -0.000 0.000 0.302 62 F C 1.047 176.787 175.800 -0.100 0.000 1.098 62 F CA -0.520 57.426 58.000 -0.089 0.000 1.318 62 F CB -0.599 38.344 39.000 -0.096 0.000 1.035 62 F HN 0.344 nan 8.300 nan 0.000 0.551 63 G N 0.072 108.801 108.800 -0.118 0.000 2.130 63 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 63 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 63 G C 0.434 175.252 174.900 -0.138 0.000 0.999 63 G CA -0.266 44.793 45.100 -0.067 0.000 0.686 63 G HN 0.951 nan 8.290 nan 0.000 0.515 64 G N -0.701 107.798 108.800 -0.502 0.000 2.488 64 G HA2 0.629 4.589 3.960 -0.000 0.000 0.318 64 G HA3 0.629 4.589 3.960 -0.000 0.000 0.318 64 G C -0.160 174.456 174.900 -0.473 0.000 1.188 64 G CA -0.810 43.857 45.100 -0.721 0.000 0.944 64 G HN 0.319 nan 8.290 nan 0.000 0.495 65 K N -0.034 120.164 120.400 -0.336 0.000 2.156 65 K HA 0.609 4.929 4.320 -0.000 0.000 0.271 65 K C -0.279 176.319 176.600 -0.004 0.000 0.995 65 K CA -0.263 55.852 56.287 -0.287 0.000 0.890 65 K CB 1.922 33.920 32.500 -0.837 0.000 1.073 65 K HN 0.535 nan 8.250 nan 0.000 0.454 66 A N 3.211 126.158 122.820 0.211 0.000 2.423 66 A HA 0.799 5.119 4.320 -0.000 0.000 0.304 66 A C -1.278 176.556 177.584 0.417 0.000 1.104 66 A CA -0.835 51.379 52.037 0.296 0.000 0.757 66 A CB 1.250 20.299 19.000 0.081 0.000 1.313 66 A HN 0.804 nan 8.150 nan 0.000 0.423 67 I N 1.535 122.251 120.570 0.243 0.000 2.611 67 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 67 I C -1.073 175.074 176.117 0.051 0.000 1.184 67 I CA -0.732 60.612 61.300 0.073 0.000 1.054 67 I CB 1.322 39.245 38.000 -0.129 0.000 1.257 67 I HN 0.624 nan 8.210 nan 0.000 0.435 68 M N 5.651 125.271 119.600 0.033 0.000 2.243 68 M HA 0.334 4.814 4.480 -0.000 0.000 0.341 68 M C 0.163 176.485 176.300 0.036 0.000 1.130 68 M CA 0.395 55.717 55.300 0.036 0.000 1.162 68 M CB 0.744 33.357 32.600 0.022 0.000 1.497 68 M HN 0.694 nan 8.290 nan 0.000 0.456 69 T N 0.377 114.971 114.554 0.066 0.000 2.841 69 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 69 T C -0.250 174.509 174.700 0.099 0.000 1.166 69 T CA -1.248 60.919 62.100 0.111 0.000 1.007 69 T CB 1.306 70.276 68.868 0.170 0.000 1.253 69 T HN 0.602 nan 8.240 nan 0.000 0.511 70 R N 2.397 122.924 120.500 0.044 0.000 2.494 70 R HA 0.012 4.352 4.340 -0.000 0.000 0.291 70 R C 1.254 177.474 176.300 -0.134 0.000 0.953 70 R CA 0.134 56.112 56.100 -0.204 0.000 1.098 70 R CB 0.139 30.057 30.300 -0.637 0.000 0.911 70 R HN 0.753 nan 8.270 nan 0.000 0.407 71 N N 2.270 120.922 118.700 -0.081 0.000 2.461 71 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 71 N C -0.004 175.480 175.510 -0.043 0.000 1.134 71 N CA 0.552 53.590 53.050 -0.021 0.000 0.878 71 N CB 0.168 38.647 38.487 -0.015 0.000 0.972 71 N HN 0.568 nan 8.380 nan 0.000 0.456 72 D N -0.969 119.350 120.400 -0.135 0.000 2.388 72 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 72 D C -0.149 176.087 176.300 -0.107 0.000 1.133 72 D CA -0.456 53.478 54.000 -0.109 0.000 0.831 72 D CB -0.729 39.999 40.800 -0.119 0.000 0.962 72 D HN 0.074 nan 8.370 nan 0.000 0.502 73 H N 1.488 120.565 119.070 0.010 0.000 2.803 73 H HA 0.067 4.623 4.556 -0.000 0.000 0.330 73 H C 1.299 176.635 175.328 0.014 0.000 1.057 73 H CA 0.447 56.501 56.048 0.010 0.000 1.458 73 H CB 1.192 30.960 29.762 0.011 0.000 1.470 73 H HN 0.441 nan 8.280 nan 0.000 0.560 74 E N 1.386 121.680 120.200 0.157 0.000 2.371 74 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 74 E C -0.022 176.621 176.600 0.071 0.000 1.012 74 E CA 0.045 56.498 56.400 0.087 0.000 0.860 74 E CB 0.484 30.221 29.700 0.062 0.000 0.811 74 E HN 0.355 nan 8.360 nan 0.000 0.502 75 S N -1.403 114.338 115.700 0.068 0.000 2.537 75 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 75 S C 0.903 175.486 174.600 -0.027 0.000 1.148 75 S CA -0.478 57.736 58.200 0.023 0.000 0.868 75 S CB 1.096 64.305 63.200 0.016 0.000 1.115 75 S HN 0.060 nan 8.310 nan 0.000 0.461 76 G N 1.678 110.462 108.800 -0.027 0.000 2.507 76 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.221 76 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.221 76 G C 1.062 175.887 174.900 -0.126 0.000 1.119 76 G CA 1.798 46.866 45.100 -0.053 0.000 0.751 76 G HN 0.824 nan 8.290 nan 0.000 0.574 77 T N 0.880 115.342 114.554 -0.152 0.000 2.701 77 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 77 T C 1.960 176.487 174.700 -0.288 0.000 1.040 77 T CA 1.269 63.201 62.100 -0.280 0.000 1.147 77 T CB -0.282 68.387 68.868 -0.332 0.000 0.865 77 T HN 0.238 nan 8.240 nan 0.000 0.426 78 D N 0.624 120.932 120.400 -0.153 0.000 2.263 78 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 78 D C 2.198 178.254 176.300 -0.405 0.000 0.971 78 D CA 0.681 54.612 54.000 -0.114 0.000 0.867 78 D CB -0.129 40.703 40.800 0.053 0.000 0.929 78 D HN 0.319 nan 8.370 nan 0.000 0.492 79 R N 0.398 120.571 120.500 -0.546 0.000 2.119 79 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 79 R C 2.289 178.344 176.300 -0.408 0.000 1.088 79 R CA 0.303 55.920 56.100 -0.804 0.000 0.984 79 R CB -0.125 29.918 30.300 -0.429 0.000 0.884 79 R HN 0.076 nan 8.270 nan 0.000 0.447 80 L N 0.488 121.526 121.223 -0.309 0.000 2.056 80 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 80 L C 1.930 178.603 176.870 -0.329 0.000 1.078 80 L CA 1.383 56.064 54.840 -0.266 0.000 0.749 80 L CB -0.261 41.630 42.059 -0.279 0.000 0.901 80 L HN -0.051 nan 8.230 nan 0.000 0.433 81 V N 0.084 119.794 119.914 -0.339 0.000 2.324 81 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 81 V C 2.632 178.622 176.094 -0.173 0.000 1.060 81 V CA 2.188 64.306 62.300 -0.303 0.000 1.042 81 V CB -0.761 30.975 31.823 -0.145 0.000 0.650 81 V HN 0.615 nan 8.190 nan 0.000 0.450 82 E N -0.134 120.027 120.200 -0.066 0.000 2.110 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 82 E C 2.130 178.728 176.600 -0.004 0.000 0.988 82 E CA 1.533 57.977 56.400 0.074 0.000 0.804 82 E CB 0.042 29.807 29.700 0.107 0.000 0.745 82 E HN 0.485 nan 8.360 nan 0.000 0.458 83 V N 1.698 121.545 119.914 -0.112 0.000 2.667 83 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 83 V C 2.336 178.336 176.094 -0.157 0.000 1.065 83 V CA 1.334 63.556 62.300 -0.131 0.000 1.083 83 V CB -0.266 31.490 31.823 -0.112 0.000 0.692 83 V HN 0.455 nan 8.190 nan 0.000 0.468 84 M N -0.290 119.118 119.600 -0.319 0.000 2.296 84 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 84 M C 2.076 178.204 176.300 -0.287 0.000 1.064 84 M CA 1.874 56.867 55.300 -0.511 0.000 1.109 84 M CB -0.808 31.264 32.600 -0.880 0.000 1.396 84 M HN 0.433 nan 8.290 nan 0.000 0.430 85 H N 0.211 119.211 119.070 -0.117 0.000 2.470 85 H HA 0.033 4.589 4.556 -0.000 0.000 0.289 85 H C 1.688 176.985 175.328 -0.052 0.000 1.033 85 H CA 1.165 57.174 56.048 -0.065 0.000 1.331 85 H CB 0.103 29.829 29.762 -0.060 0.000 1.414 85 H HN 0.491 nan 8.280 nan 0.000 0.545 86 K N 0.396 120.811 120.400 0.026 0.000 2.202 86 K HA 0.128 4.448 4.320 -0.000 0.000 0.201 86 K C 0.350 176.905 176.600 -0.074 0.000 1.051 86 K CA 0.279 56.540 56.287 -0.044 0.000 0.977 86 K CB 0.937 33.365 32.500 -0.119 0.000 0.792 86 K HN -0.127 nan 8.250 nan 0.000 0.469 87 V N 3.052 122.921 119.914 -0.075 0.000 2.334 87 V HA 0.140 4.260 4.120 -0.000 0.000 0.281 87 V C -0.583 175.583 176.094 0.120 0.000 1.016 87 V CA -0.715 61.567 62.300 -0.031 0.000 0.832 87 V CB 1.239 32.969 31.823 -0.155 0.000 0.999 87 V HN 0.151 nan 8.190 nan 0.000 0.439 88 E N 3.424 123.680 120.200 0.094 0.000 2.316 88 E HA 0.675 5.025 4.350 -0.000 0.000 0.275 88 E C -0.022 176.598 176.600 0.033 0.000 1.029 88 E CA -0.016 56.448 56.400 0.106 0.000 0.871 88 E CB 1.452 31.194 29.700 0.069 0.000 1.022 88 E HN 0.871 nan 8.360 nan 0.000 0.418 89 A N 2.848 125.651 122.820 -0.028 0.000 2.597 89 A HA 0.213 4.533 4.320 -0.000 0.000 0.292 89 A C -0.485 176.967 177.584 -0.220 0.000 1.057 89 A CA -0.745 51.141 52.037 -0.251 0.000 0.674 89 A CB 1.209 19.851 19.000 -0.596 0.000 1.278 89 A HN 0.611 nan 8.150 nan 0.000 0.416 90 D N -0.021 120.280 120.400 -0.165 0.000 2.240 90 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 90 D C 0.211 176.473 176.300 -0.064 0.000 0.963 90 D CA 1.459 55.426 54.000 -0.056 0.000 0.863 90 D CB 0.397 41.182 40.800 -0.026 0.000 0.973 90 D HN 0.502 nan 8.370 nan 0.000 0.501 91 I N 0.358 120.807 120.570 -0.201 0.000 2.533 91 I HA 0.234 4.403 4.170 -0.000 0.000 0.290 91 I C -1.290 174.653 176.117 -0.288 0.000 1.056 91 I CA -0.886 60.346 61.300 -0.113 0.000 1.057 91 I CB 1.969 39.944 38.000 -0.041 0.000 1.240 91 I HN -0.258 nan 8.210 nan 0.000 0.423 92 Y N 5.847 126.203 120.300 0.094 0.000 2.364 92 Y HA 0.583 5.133 4.550 -0.000 0.000 0.340 92 Y C -0.079 175.899 175.900 0.131 0.000 0.975 92 Y CA -0.655 57.512 58.100 0.111 0.000 1.089 92 Y CB 1.718 40.246 38.460 0.113 0.000 1.192 92 Y HN 0.299 nan 8.280 nan 0.000 0.454 93 I N 3.241 123.941 120.570 0.217 0.000 2.378 93 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 93 I C -0.395 175.839 176.117 0.195 0.000 0.992 93 I CA -0.522 60.876 61.300 0.163 0.000 1.154 93 I CB 1.443 39.492 38.000 0.082 0.000 1.315 93 I HN 0.663 nan 8.210 nan 0.000 0.448 94 N N 7.965 126.794 118.700 0.215 0.000 2.589 94 N HA 0.385 5.125 4.740 -0.000 0.000 0.232 94 N C -1.209 174.403 175.510 0.170 0.000 1.015 94 N CA -0.502 52.673 53.050 0.209 0.000 0.931 94 N CB 0.736 39.383 38.487 0.267 0.000 1.150 94 N HN 0.509 nan 8.380 nan 0.000 0.512 95 L N 2.733 124.035 121.223 0.131 0.000 2.289 95 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 95 L C 0.341 177.274 176.870 0.104 0.000 1.049 95 L CA -1.021 53.881 54.840 0.103 0.000 0.804 95 L CB 1.513 43.619 42.059 0.078 0.000 1.195 95 L HN 0.445 nan 8.230 nan 0.000 0.428 96 Q N 1.715 121.570 119.800 0.093 0.000 2.395 96 Q HA 0.039 4.379 4.340 -0.000 0.000 0.271 96 Q C 1.049 177.099 176.000 0.083 0.000 1.026 96 Q CA 0.330 56.184 55.803 0.084 0.000 0.900 96 Q CB 0.666 29.446 28.738 0.070 0.000 1.266 96 Q HN 0.839 nan 8.270 nan 0.000 0.430 97 G N 1.233 110.083 108.800 0.083 0.000 2.683 97 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.213 97 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.213 97 G C 0.168 175.112 174.900 0.073 0.000 1.142 97 G CA 0.268 45.422 45.100 0.091 0.000 0.793 97 G HN 0.624 nan 8.290 nan 0.000 0.534 98 D N -0.020 120.414 120.400 0.056 0.000 2.427 98 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 98 D C 0.214 176.531 176.300 0.030 0.000 1.157 98 D CA -0.231 53.793 54.000 0.040 0.000 0.828 98 D CB 0.141 40.959 40.800 0.030 0.000 0.974 98 D HN 0.269 nan 8.370 nan 0.000 0.498 99 E N 1.376 121.597 120.200 0.035 0.000 2.795 99 E HA 0.142 4.492 4.350 -0.000 0.000 0.226 99 E C -1.986 174.623 176.600 0.015 0.000 1.088 99 E CA -1.524 54.887 56.400 0.018 0.000 0.812 99 E CB 1.818 31.530 29.700 0.021 0.000 1.328 99 E HN 0.050 nan 8.360 nan 0.000 0.410 100 P HA -0.032 nan 4.420 nan 0.000 0.245 100 P C 0.601 177.857 177.300 -0.074 0.000 1.212 100 P CA 0.536 63.621 63.100 -0.025 0.000 0.774 100 P CB 0.217 31.865 31.700 -0.087 0.000 0.999 101 M N -0.408 119.156 119.600 -0.060 0.000 2.655 101 M HA 0.178 4.658 4.480 -0.000 0.000 0.311 101 M C 0.556 176.835 176.300 -0.034 0.000 1.229 101 M CA -0.895 54.368 55.300 -0.061 0.000 0.972 101 M CB 0.067 32.629 32.600 -0.065 0.000 1.366 101 M HN -0.134 nan 8.290 nan 0.000 0.500 102 I N 1.682 122.241 120.570 -0.018 0.000 2.813 102 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 102 I C 0.186 176.292 176.117 -0.018 0.000 1.196 102 I CA 0.513 61.806 61.300 -0.011 0.000 1.421 102 I CB 0.465 38.466 38.000 0.001 0.000 1.365 102 I HN 0.253 nan 8.210 nan 0.000 0.591 103 R N 7.616 128.104 120.500 -0.020 0.000 2.246 103 R HA 0.292 4.632 4.340 -0.000 0.000 0.332 103 R C -1.928 174.357 176.300 -0.026 0.000 0.974 103 R CA -1.448 54.637 56.100 -0.025 0.000 0.837 103 R CB 0.745 31.028 30.300 -0.028 0.000 1.145 103 R HN 0.475 nan 8.270 nan 0.000 0.467 104 P HA -0.235 nan 4.420 nan 0.000 0.218 104 P C 0.926 178.203 177.300 -0.039 0.000 1.150 104 P CA 1.228 64.308 63.100 -0.034 0.000 0.841 104 P CB 0.293 31.972 31.700 -0.035 0.000 0.784 105 R N -0.815 119.663 120.500 -0.037 0.000 2.153 105 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 105 R C 1.574 177.846 176.300 -0.046 0.000 1.072 105 R CA 1.042 57.117 56.100 -0.042 0.000 0.990 105 R CB -1.350 28.928 30.300 -0.037 0.000 0.889 105 R HN 0.288 nan 8.270 nan 0.000 0.452 106 D N 0.189 120.567 120.400 -0.036 0.000 2.117 106 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 106 D C 1.962 178.237 176.300 -0.041 0.000 0.982 106 D CA 0.848 54.830 54.000 -0.031 0.000 0.828 106 D CB -0.081 40.709 40.800 -0.016 0.000 0.967 106 D HN -0.046 nan 8.370 nan 0.000 0.464 107 V N 0.896 120.786 119.914 -0.040 0.000 2.358 107 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 107 V C 2.305 178.359 176.094 -0.066 0.000 1.047 107 V CA 1.505 63.780 62.300 -0.042 0.000 1.035 107 V CB -0.448 31.355 31.823 -0.032 0.000 0.658 107 V HN 0.149 nan 8.190 nan 0.000 0.452 108 E N -0.035 120.122 120.200 -0.071 0.000 2.077 108 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 108 E C 2.324 178.846 176.600 -0.129 0.000 0.989 108 E CA 1.831 58.180 56.400 -0.086 0.000 0.800 108 E CB -0.228 29.429 29.700 -0.072 0.000 0.746 108 E HN 0.557 nan 8.360 nan 0.000 0.452 109 T N 1.199 115.670 114.554 -0.140 0.000 2.788 109 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 109 T C 1.737 176.208 174.700 -0.381 0.000 1.044 109 T CA 0.839 62.805 62.100 -0.224 0.000 1.139 109 T CB -0.159 68.614 68.868 -0.159 0.000 0.867 109 T HN 0.056 nan 8.240 nan 0.000 0.454 110 L N 0.770 121.847 121.223 -0.243 0.000 2.027 110 L HA 0.158 4.498 4.340 -0.000 0.000 0.206 110 L C 2.137 178.891 176.870 -0.194 0.000 1.074 110 L CA 1.495 56.210 54.840 -0.209 0.000 0.745 110 L CB -0.649 41.383 42.059 -0.046 0.000 0.898 110 L HN 0.226 nan 8.230 nan 0.000 0.433 111 L N -0.975 120.167 121.223 -0.136 0.000 2.141 111 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 111 L C 2.528 179.325 176.870 -0.122 0.000 1.094 111 L CA 1.259 56.042 54.840 -0.094 0.000 0.763 111 L CB -0.138 41.878 42.059 -0.072 0.000 0.908 111 L HN 0.450 nan 8.230 nan 0.000 0.437 112 Q N -0.185 119.505 119.800 -0.183 0.000 2.119 112 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 112 Q C 1.965 177.837 176.000 -0.212 0.000 0.972 112 Q CA 1.827 57.522 55.803 -0.179 0.000 0.847 112 Q CB -0.496 28.125 28.738 -0.195 0.000 0.903 112 Q HN 0.478 nan 8.270 nan 0.000 0.433 113 G N 0.119 108.673 108.800 -0.410 0.000 2.440 113 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 113 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 113 G C 1.304 176.217 174.900 0.022 0.000 1.154 113 G CA 1.079 45.977 45.100 -0.336 0.000 0.767 113 G HN 0.277 nan 8.290 nan 0.000 0.552 114 M N 0.188 119.796 119.600 0.013 0.000 2.159 114 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 114 M C 2.635 178.953 176.300 0.029 0.000 1.063 114 M CA 0.937 56.272 55.300 0.058 0.000 1.110 114 M CB -0.806 31.820 32.600 0.043 0.000 1.374 114 M HN 0.139 nan 8.290 nan 0.000 0.411 115 R N 0.383 120.878 120.500 -0.008 0.000 2.090 115 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 115 R C 1.419 177.719 176.300 -0.000 0.000 1.110 115 R CA 1.076 57.170 56.100 -0.010 0.000 0.973 115 R CB -0.719 29.563 30.300 -0.030 0.000 0.869 115 R HN 0.379 nan 8.270 nan 0.000 0.440 116 D N 0.482 120.880 120.400 -0.003 0.000 2.350 116 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 116 D C -0.136 176.186 176.300 0.036 0.000 0.968 116 D CA 1.054 55.061 54.000 0.011 0.000 0.894 116 D CB 0.038 40.842 40.800 0.006 0.000 0.909 116 D HN 0.057 nan 8.370 nan 0.000 0.520 117 D N -1.455 118.975 120.400 0.051 0.000 2.323 117 D HA 0.149 4.788 4.640 -0.000 0.000 0.242 117 D C -2.143 174.191 176.300 0.056 0.000 1.347 117 D CA -1.814 52.222 54.000 0.059 0.000 0.988 117 D CB 1.730 42.580 40.800 0.082 0.000 1.314 117 D HN -0.218 nan 8.370 nan 0.000 0.564 118 P HA -0.042 nan 4.420 nan 0.000 0.219 118 P C 0.988 178.318 177.300 0.050 0.000 1.146 118 P CA 0.840 63.965 63.100 0.042 0.000 0.808 118 P CB 0.357 32.077 31.700 0.032 0.000 0.779 119 A N -1.269 121.580 122.820 0.049 0.000 2.206 119 A HA 0.010 4.330 4.320 -0.000 0.000 0.211 119 A C 0.935 178.555 177.584 0.060 0.000 1.158 119 A CA 0.057 52.124 52.037 0.051 0.000 0.761 119 A CB -1.142 17.884 19.000 0.043 0.000 0.801 119 A HN 0.167 nan 8.150 nan 0.000 0.473 120 L N 0.485 121.750 121.223 0.069 0.000 2.361 120 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 120 L C -1.756 175.167 176.870 0.089 0.000 1.113 120 L CA -1.513 53.375 54.840 0.080 0.000 0.849 120 L CB 1.044 43.162 42.059 0.099 0.000 1.155 120 L HN -0.029 nan 8.230 nan 0.000 0.452 121 P HA -0.042 nan 4.420 nan 0.000 0.213 121 P C -0.723 176.652 177.300 0.124 0.000 1.170 121 P CA 0.804 63.971 63.100 0.112 0.000 0.889 121 P CB 0.266 32.033 31.700 0.112 0.000 0.782 122 V N -1.871 118.103 119.914 0.101 0.000 2.925 122 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 122 V C -0.674 175.448 176.094 0.046 0.000 1.104 122 V CA -0.994 61.336 62.300 0.051 0.000 0.954 122 V CB 1.969 33.819 31.823 0.046 0.000 1.022 122 V HN 0.047 nan 8.190 nan 0.000 0.427 123 A N 1.812 124.649 122.820 0.029 0.000 2.401 123 A HA 0.957 5.277 4.320 -0.000 0.000 0.310 123 A C -0.490 177.106 177.584 0.020 0.000 1.075 123 A CA -0.482 51.616 52.037 0.101 0.000 0.746 123 A CB 2.273 21.482 19.000 0.348 0.000 1.277 123 A HN 0.807 nan 8.150 nan 0.000 0.425 124 T N 0.373 114.935 114.554 0.013 0.000 2.696 124 T HA 0.733 5.083 4.350 -0.000 0.000 0.291 124 T C -1.233 173.489 174.700 0.038 0.000 1.095 124 T CA -0.362 61.688 62.100 -0.084 0.000 1.026 124 T CB 0.786 69.567 68.868 -0.145 0.000 1.390 124 T HN 0.574 nan 8.240 nan 0.000 0.513 125 L N 0.957 122.163 121.223 -0.029 0.000 2.301 125 L HA 0.900 5.240 4.340 -0.000 0.000 0.264 125 L C -0.359 176.514 176.870 0.005 0.000 1.016 125 L CA -0.923 53.935 54.840 0.030 0.000 0.821 125 L CB 2.134 44.202 42.059 0.016 0.000 1.346 125 L HN 1.013 nan 8.230 nan 0.000 0.429 126 C N -0.810 118.514 119.300 0.040 0.000 3.314 126 C HA 0.916 5.376 4.460 -0.000 0.000 0.344 126 C C -1.313 173.726 174.990 0.082 0.000 1.461 126 C CA -0.644 58.382 59.018 0.012 0.000 1.249 126 C CB 1.549 29.299 27.740 0.017 0.000 1.632 126 C HN 1.023 nan 8.230 nan 0.000 0.452 127 H N -0.232 118.850 119.070 0.019 0.000 3.094 127 H HA 0.727 5.283 4.556 -0.000 0.000 0.346 127 H C -0.574 174.769 175.328 0.026 0.000 1.238 127 H CA 0.194 56.252 56.048 0.017 0.000 1.209 127 H CB 0.580 30.346 29.762 0.007 0.000 1.911 127 H HN 1.612 nan 8.280 nan 0.000 0.540 128 A N 2.609 125.586 122.820 0.262 0.000 2.520 128 A HA 0.505 4.825 4.320 -0.000 0.000 0.235 128 A C 0.329 178.071 177.584 0.264 0.000 1.065 128 A CA 0.565 52.717 52.037 0.191 0.000 0.764 128 A CB -0.660 18.416 19.000 0.126 0.000 1.002 128 A HN 1.006 nan 8.150 nan 0.000 0.502 129 I N -1.082 119.585 120.570 0.161 0.000 2.918 129 I HA 0.597 4.767 4.170 -0.000 0.000 0.301 129 I C 0.080 176.271 176.117 0.123 0.000 1.312 129 I CA -0.670 60.711 61.300 0.136 0.000 1.007 129 I CB 1.966 40.007 38.000 0.069 0.000 1.281 129 I HN 0.677 nan 8.210 nan 0.000 0.440 130 S N 3.089 118.836 115.700 0.079 0.000 2.606 130 S HA 0.480 4.950 4.470 -0.000 0.000 0.257 130 S C 1.170 175.775 174.600 0.008 0.000 1.327 130 S CA 0.025 58.266 58.200 0.068 0.000 0.984 130 S CB 1.399 64.618 63.200 0.032 0.000 0.941 130 S HN 1.057 nan 8.310 nan 0.000 0.576 131 A N 0.642 123.467 122.820 0.008 0.000 2.067 131 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 131 A C 2.259 179.721 177.584 -0.204 0.000 1.156 131 A CA 1.101 53.014 52.037 -0.207 0.000 0.683 131 A CB -1.420 17.583 19.000 0.004 0.000 0.808 131 A HN 1.242 nan 8.150 nan 0.000 0.455 132 A N 0.118 122.881 122.820 -0.094 0.000 1.969 132 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 132 A C 1.877 179.411 177.584 -0.084 0.000 1.169 132 A CA 1.520 53.512 52.037 -0.076 0.000 0.635 132 A CB -0.317 18.661 19.000 -0.037 0.000 0.810 132 A HN 0.620 nan 8.150 nan 0.000 0.445 133 E N -0.203 119.949 120.200 -0.081 0.000 2.076 133 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 133 E C 2.170 178.704 176.600 -0.111 0.000 0.979 133 E CA 0.671 57.031 56.400 -0.065 0.000 0.807 133 E CB -0.278 29.407 29.700 -0.025 0.000 0.761 133 E HN 0.547 nan 8.360 nan 0.000 0.454 134 A N 1.473 124.171 122.820 -0.204 0.000 2.186 134 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 134 A C 2.268 179.709 177.584 -0.238 0.000 1.159 134 A CA 1.438 53.300 52.037 -0.291 0.000 0.680 134 A CB -0.565 18.015 19.000 -0.701 0.000 0.787 134 A HN 0.284 nan 8.150 nan 0.000 0.467 135 A N -0.121 122.585 122.820 -0.190 0.000 1.968 135 A HA 0.007 4.326 4.320 -0.000 0.000 0.217 135 A C 0.808 178.350 177.584 -0.070 0.000 1.169 135 A CA 0.494 52.456 52.037 -0.125 0.000 0.638 135 A CB -0.227 18.713 19.000 -0.100 0.000 0.812 135 A HN 0.431 nan 8.150 nan 0.000 0.446 136 E N 0.434 120.599 120.200 -0.058 0.000 2.406 136 E HA 0.089 4.439 4.350 -0.000 0.000 0.258 136 E C -1.902 174.688 176.600 -0.017 0.000 1.043 136 E CA -1.801 54.581 56.400 -0.030 0.000 0.929 136 E CB 0.012 29.698 29.700 -0.023 0.000 0.969 136 E HN 0.256 nan 8.360 nan 0.000 0.462 137 P HA -0.083 nan 4.420 nan 0.000 0.222 137 P C 0.957 178.267 177.300 0.015 0.000 1.147 137 P CA 0.923 64.028 63.100 0.010 0.000 0.790 137 P CB 0.351 32.060 31.700 0.016 0.000 0.780 138 S N -1.834 113.873 115.700 0.011 0.000 2.447 138 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 138 S C 1.003 175.615 174.600 0.021 0.000 1.006 138 S CA 1.080 59.290 58.200 0.017 0.000 0.957 138 S CB -0.867 62.341 63.200 0.013 0.000 0.773 138 S HN 0.206 nan 8.310 nan 0.000 0.507 139 T N 2.798 117.359 114.554 0.012 0.000 2.744 139 T HA 0.391 4.740 4.350 -0.000 0.000 0.291 139 T C -0.228 174.487 174.700 0.026 0.000 0.957 139 T CA -0.332 61.775 62.100 0.012 0.000 1.002 139 T CB 1.416 70.278 68.868 -0.010 0.000 0.919 139 T HN -0.114 nan 8.240 nan 0.000 0.468 140 V N 5.250 125.199 119.914 0.060 0.000 2.427 140 V HA 0.254 4.374 4.120 -0.000 0.000 0.268 140 V C 0.414 176.562 176.094 0.089 0.000 1.046 140 V CA -0.479 61.878 62.300 0.095 0.000 0.970 140 V CB 0.461 32.394 31.823 0.183 0.000 1.001 140 V HN 0.655 nan 8.190 nan 0.000 0.476 141 K N 3.347 123.775 120.400 0.046 0.000 2.087 141 K HA 0.738 5.058 4.320 -0.000 0.000 0.255 141 K C -0.666 175.903 176.600 -0.053 0.000 0.988 141 K CA -0.363 55.938 56.287 0.023 0.000 0.915 141 K CB 1.922 34.453 32.500 0.052 0.000 1.043 141 K HN 0.440 nan 8.250 nan 0.000 0.457 142 V N 1.623 121.464 119.914 -0.123 0.000 2.888 142 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 142 V C -1.649 174.304 176.094 -0.235 0.000 1.114 142 V CA -0.719 61.359 62.300 -0.369 0.000 0.940 142 V CB 2.190 33.680 31.823 -0.555 0.000 1.021 142 V HN 0.394 nan 8.190 nan 0.000 0.426 143 V N 6.249 126.007 119.914 -0.261 0.000 2.656 143 V HA 0.768 4.887 4.120 -0.000 0.000 0.307 143 V C -0.174 175.814 176.094 -0.177 0.000 1.051 143 V CA -0.162 62.047 62.300 -0.151 0.000 0.893 143 V CB 1.748 33.531 31.823 -0.067 0.000 0.999 143 V HN 1.083 nan 8.190 nan 0.000 0.426 144 V N 1.977 121.808 119.914 -0.139 0.000 3.126 144 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 144 V C -0.518 175.525 176.094 -0.086 0.000 1.138 144 V CA -0.776 61.447 62.300 -0.127 0.000 1.034 144 V CB 2.278 34.015 31.823 -0.143 0.000 1.075 144 V HN 0.943 nan 8.190 nan 0.000 0.442 145 N N -0.119 118.536 118.700 -0.074 0.000 2.538 145 N HA 0.342 5.082 4.740 -0.000 0.000 0.292 145 N C 1.080 176.560 175.510 -0.050 0.000 1.262 145 N CA 0.214 53.233 53.050 -0.052 0.000 0.976 145 N CB -0.070 38.394 38.487 -0.039 0.000 1.161 145 N HN 0.904 nan 8.380 nan 0.000 0.598 146 T N -2.420 112.113 114.554 -0.035 0.000 2.737 146 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 146 T C 1.371 176.055 174.700 -0.027 0.000 1.040 146 T CA 1.146 63.229 62.100 -0.028 0.000 1.142 146 T CB -0.337 68.520 68.868 -0.018 0.000 0.861 146 T HN 0.491 nan 8.240 nan 0.000 0.456 147 R N 0.952 121.434 120.500 -0.030 0.000 2.313 147 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 147 R C 0.687 176.946 176.300 -0.067 0.000 0.958 147 R CA 0.170 56.253 56.100 -0.029 0.000 1.047 147 R CB -0.127 30.162 30.300 -0.019 0.000 0.955 147 R HN 0.540 nan 8.270 nan 0.000 0.481 148 Q N 0.093 119.841 119.800 -0.087 0.000 2.466 148 Q HA -0.145 4.195 4.340 -0.000 0.000 0.248 148 Q C -1.103 174.789 176.000 -0.179 0.000 0.791 148 Q CA 0.638 56.353 55.803 -0.147 0.000 1.225 148 Q CB -0.872 27.744 28.738 -0.204 0.000 1.418 148 Q HN 0.313 nan 8.270 nan 0.000 0.662 149 D N 0.405 120.734 120.400 -0.119 0.000 2.350 149 D HA 0.394 5.034 4.640 -0.000 0.000 0.249 149 D C 0.308 176.549 176.300 -0.099 0.000 1.119 149 D CA 0.418 54.361 54.000 -0.095 0.000 0.886 149 D CB 0.844 41.616 40.800 -0.046 0.000 1.195 149 D HN 0.340 nan 8.370 nan 0.000 0.437 150 A N 2.676 125.440 122.820 -0.093 0.000 2.477 150 A HA 0.184 4.504 4.320 -0.000 0.000 0.246 150 A C 1.212 178.751 177.584 -0.075 0.000 1.078 150 A CA -0.142 51.795 52.037 -0.166 0.000 0.770 150 A CB 0.212 19.107 19.000 -0.174 0.000 1.011 150 A HN 0.692 nan 8.150 nan 0.000 0.494 151 L N 0.821 121.981 121.223 -0.105 0.000 2.286 151 L HA 0.248 4.588 4.340 -0.000 0.000 0.203 151 L C 0.159 177.104 176.870 0.125 0.000 1.068 151 L CA 0.711 55.553 54.840 0.005 0.000 0.811 151 L CB -0.016 42.039 42.059 -0.007 0.000 0.989 151 L HN 0.784 nan 8.230 nan 0.000 0.467 152 Y N -1.122 119.084 120.300 -0.157 0.000 2.620 152 Y HA 0.437 4.987 4.550 -0.000 0.000 0.331 152 Y C -1.805 173.965 175.900 -0.216 0.000 1.173 152 Y CA -1.759 56.310 58.100 -0.052 0.000 1.076 152 Y CB 1.320 39.778 38.460 -0.004 0.000 1.336 152 Y HN -0.205 nan 8.280 nan 0.000 0.459 153 F N 2.896 122.389 119.950 -0.762 0.000 2.493 153 F HA 0.732 5.259 4.527 -0.000 0.000 0.329 153 F C 0.123 175.480 175.800 -0.739 0.000 1.126 153 F CA -0.428 57.230 58.000 -0.570 0.000 0.937 153 F CB 2.118 40.849 39.000 -0.447 0.000 1.146 153 F HN 0.385 nan 8.300 nan 0.000 0.442 154 S N 1.852 117.434 115.700 -0.196 0.000 2.625 154 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 154 S C 0.280 174.892 174.600 0.020 0.000 1.161 154 S CA -0.744 57.408 58.200 -0.080 0.000 0.820 154 S CB 1.537 64.796 63.200 0.098 0.000 1.137 154 S HN 0.715 nan 8.310 nan 0.000 0.470 155 R N 0.468 120.996 120.500 0.047 0.000 2.334 155 R HA 0.319 4.659 4.340 -0.000 0.000 0.212 155 R C 0.000 176.327 176.300 0.045 0.000 0.897 155 R CA 0.040 56.165 56.100 0.042 0.000 1.056 155 R CB 0.372 30.696 30.300 0.041 0.000 1.046 155 R HN 0.364 nan 8.270 nan 0.000 0.513 156 S N 2.260 118.007 115.700 0.077 0.000 2.537 156 S HA 0.226 4.696 4.470 -0.000 0.000 0.275 156 S C -2.386 172.265 174.600 0.085 0.000 1.272 156 S CA -1.183 57.069 58.200 0.086 0.000 1.050 156 S CB 1.354 64.630 63.200 0.127 0.000 0.961 156 S HN -0.107 nan 8.310 nan 0.000 0.496 157 P HA 0.079 nan 4.420 nan 0.000 0.257 157 P C -0.633 176.795 177.300 0.213 0.000 1.269 157 P CA 0.337 63.448 63.100 0.019 0.000 1.122 157 P CB -0.640 31.014 31.700 -0.077 0.000 1.285 158 I N 1.558 122.293 120.570 0.275 0.000 2.474 158 I HA 0.663 4.833 4.170 -0.000 0.000 0.294 158 I C -2.612 173.693 176.117 0.313 0.000 1.005 158 I CA -3.406 58.062 61.300 0.280 0.000 1.113 158 I CB 2.712 40.832 38.000 0.200 0.000 1.289 158 I HN 0.003 nan 8.210 nan 0.000 0.436 159 P HA 0.048 nan 4.420 nan 0.000 0.276 159 P C -0.954 176.465 177.300 0.198 0.000 1.230 159 P CA 0.088 63.245 63.100 0.095 0.000 0.776 159 P CB 0.619 32.288 31.700 -0.050 0.000 0.888 160 Y N 6.404 126.764 120.300 0.100 0.000 2.717 160 Y HA 0.027 4.577 4.550 -0.000 0.000 0.330 160 Y C -1.205 174.746 175.900 0.085 0.000 1.217 160 Y CA -1.087 57.075 58.100 0.103 0.000 1.506 160 Y CB 0.013 38.508 38.460 0.058 0.000 1.268 160 Y HN 0.315 nan 8.280 nan 0.000 0.561 161 P HA 0.092 nan 4.420 nan 0.000 0.226 161 P C 0.009 177.151 177.300 -0.263 0.000 1.783 161 P CA 0.012 62.931 63.100 -0.301 0.000 0.980 161 P CB 0.485 32.055 31.700 -0.217 0.000 1.967 162 R N 2.302 122.821 120.500 0.032 0.000 2.066 162 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 162 R C 0.541 176.877 176.300 0.059 0.000 1.131 162 R CA 1.355 57.560 56.100 0.175 0.000 0.955 162 R CB -0.104 30.339 30.300 0.239 0.000 0.851 162 R HN 0.192 nan 8.270 nan 0.000 0.432 163 N N 0.108 118.825 118.700 0.028 0.000 2.904 163 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 163 N C -0.294 175.207 175.510 -0.015 0.000 1.363 163 N CA 0.461 53.515 53.050 0.007 0.000 0.856 163 N CB 1.580 40.072 38.487 0.008 0.000 1.166 163 N HN 0.218 nan 8.380 nan 0.000 0.499 164 A N 1.544 124.350 122.820 -0.023 0.000 1.997 164 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 164 A C 1.993 179.568 177.584 -0.015 0.000 1.172 164 A CA 1.494 53.518 52.037 -0.022 0.000 0.645 164 A CB -0.200 18.789 19.000 -0.019 0.000 0.813 164 A HN 0.616 nan 8.150 nan 0.000 0.454 165 E N -0.121 120.071 120.200 -0.013 0.000 2.265 165 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 165 E C 0.969 177.553 176.600 -0.027 0.000 0.996 165 E CA 1.214 57.606 56.400 -0.013 0.000 0.832 165 E CB -0.261 29.433 29.700 -0.009 0.000 0.756 165 E HN 0.485 nan 8.360 nan 0.000 0.491 166 K N 0.692 121.069 120.400 -0.038 0.000 2.379 166 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 166 K C 0.585 177.122 176.600 -0.104 0.000 1.031 166 K CA 0.562 56.815 56.287 -0.055 0.000 1.037 166 K CB 0.492 32.967 32.500 -0.042 0.000 0.824 166 K HN 0.147 nan 8.250 nan 0.000 0.516 167 A N 2.410 125.152 122.820 -0.129 0.000 2.350 167 A HA 0.258 4.578 4.320 -0.000 0.000 0.293 167 A C -0.144 177.200 177.584 -0.400 0.000 1.231 167 A CA -0.139 51.724 52.037 -0.291 0.000 0.883 167 A CB -0.095 18.765 19.000 -0.234 0.000 1.133 167 A HN 0.157 nan 8.150 nan 0.000 0.533 168 R N 2.359 122.576 120.500 -0.472 0.000 2.562 168 R HA 0.605 4.945 4.340 -0.000 0.000 0.298 168 R C -1.646 174.342 176.300 -0.521 0.000 0.961 168 R CA -0.426 55.472 56.100 -0.337 0.000 0.881 168 R CB 0.976 31.182 30.300 -0.157 0.000 1.159 168 R HN 0.696 nan 8.270 nan 0.000 0.450 169 Y N 3.130 123.420 120.300 -0.016 0.000 2.509 169 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 169 Y C -0.249 175.633 175.900 -0.030 0.000 1.038 169 Y CA -0.873 57.212 58.100 -0.025 0.000 1.089 169 Y CB 1.856 40.302 38.460 -0.023 0.000 1.241 169 Y HN 0.252 nan 8.280 nan 0.000 0.468 170 L N 2.605 123.898 121.223 0.118 0.000 2.406 170 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 170 L C -0.562 176.284 176.870 -0.040 0.000 0.980 170 L CA -0.904 53.944 54.840 0.013 0.000 0.831 170 L CB 2.084 44.129 42.059 -0.024 0.000 1.253 170 L HN 0.535 nan 8.230 nan 0.000 0.406 171 K N 1.570 121.862 120.400 -0.179 0.000 2.218 171 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 171 K C -0.508 175.993 176.600 -0.165 0.000 1.022 171 K CA -0.520 55.636 56.287 -0.218 0.000 0.946 171 K CB 0.783 33.025 32.500 -0.431 0.000 1.000 171 K HN 0.516 nan 8.250 nan 0.000 0.468 172 H N 3.511 122.510 119.070 -0.118 0.000 2.846 172 H HA 0.185 4.741 4.556 -0.000 0.000 0.278 172 H C -1.033 174.268 175.328 -0.044 0.000 1.117 172 H CA -0.434 55.588 56.048 -0.043 0.000 1.406 172 H CB 0.204 30.025 29.762 0.099 0.000 1.445 172 H HN 0.241 nan 8.280 nan 0.000 0.469 173 V N 5.392 125.081 119.914 -0.375 0.000 2.421 173 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 173 V C 1.452 177.162 176.094 -0.639 0.000 1.031 173 V CA 0.382 62.487 62.300 -0.324 0.000 1.032 173 V CB 0.704 32.462 31.823 -0.109 0.000 1.009 173 V HN 1.033 nan 8.190 nan 0.000 0.477 174 G N 6.664 115.152 108.800 -0.520 0.000 3.003 174 G HA2 0.421 4.381 3.960 -0.000 0.000 0.266 174 G HA3 0.421 4.381 3.960 -0.000 0.000 0.266 174 G C -0.105 174.687 174.900 -0.180 0.000 0.755 174 G CA -0.136 44.712 45.100 -0.420 0.000 2.061 174 G HN 0.641 nan 8.290 nan 0.000 0.599 175 I N -0.118 120.257 120.570 -0.326 0.000 2.740 175 I HA 0.554 4.724 4.170 -0.000 0.000 0.303 175 I C -0.915 175.026 176.117 -0.293 0.000 1.044 175 I CA -1.204 60.031 61.300 -0.109 0.000 1.064 175 I CB 2.297 40.254 38.000 -0.072 0.000 1.249 175 I HN 0.129 nan 8.210 nan 0.000 0.433 176 Y N 1.992 122.254 120.300 -0.063 0.000 2.581 176 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 176 Y C -0.201 175.552 175.900 -0.245 0.000 1.036 176 Y CA -1.080 56.883 58.100 -0.229 0.000 1.042 176 Y CB 2.199 40.390 38.460 -0.448 0.000 1.289 176 Y HN 0.535 nan 8.280 nan 0.000 0.471 177 A N 1.780 124.480 122.820 -0.201 0.000 2.410 177 A HA 0.704 5.024 4.320 -0.000 0.000 0.289 177 A C -2.181 175.309 177.584 -0.157 0.000 1.200 177 A CA -0.530 51.455 52.037 -0.085 0.000 0.751 177 A CB -0.083 18.920 19.000 0.005 0.000 1.161 177 A HN 0.619 nan 8.150 nan 0.000 0.459 178 Y N 0.929 121.324 120.300 0.159 0.000 2.341 178 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 178 Y C 0.741 176.746 175.900 0.175 0.000 1.014 178 Y CA -0.578 57.599 58.100 0.129 0.000 1.111 178 Y CB 1.390 39.877 38.460 0.044 0.000 1.194 178 Y HN 0.743 nan 8.280 nan 0.000 0.462 179 R N 2.460 123.133 120.500 0.288 0.000 2.347 179 R HA 0.152 4.492 4.340 -0.000 0.000 0.304 179 R C 1.606 178.051 176.300 0.241 0.000 1.072 179 R CA 0.005 56.235 56.100 0.218 0.000 0.980 179 R CB 0.314 30.704 30.300 0.150 0.000 0.986 179 R HN 0.797 nan 8.270 nan 0.000 0.448 180 R N 2.900 123.579 120.500 0.297 0.000 2.189 180 R HA -0.316 4.024 4.340 -0.000 0.000 0.252 180 R C 1.183 177.539 176.300 0.094 0.000 1.134 180 R CA 2.616 58.888 56.100 0.287 0.000 0.954 180 R CB -0.361 30.123 30.300 0.308 0.000 0.890 180 R HN 0.916 nan 8.270 nan 0.000 0.443 181 D N -0.242 120.213 120.400 0.092 0.000 2.133 181 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 181 D C 1.899 178.227 176.300 0.048 0.000 0.997 181 D CA 1.651 55.686 54.000 0.058 0.000 0.840 181 D CB -0.577 40.261 40.800 0.065 0.000 0.947 181 D HN 0.290 nan 8.370 nan 0.000 0.452 182 V N 1.110 121.069 119.914 0.074 0.000 2.287 182 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 182 V C 2.892 178.988 176.094 0.002 0.000 1.053 182 V CA 1.389 63.737 62.300 0.079 0.000 1.027 182 V CB -0.567 31.351 31.823 0.158 0.000 0.646 182 V HN 0.229 nan 8.190 nan 0.000 0.447 183 L N -0.723 120.435 121.223 -0.108 0.000 2.141 183 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 183 L C 2.630 179.410 176.870 -0.150 0.000 1.094 183 L CA 1.411 56.094 54.840 -0.262 0.000 0.763 183 L CB -0.564 41.217 42.059 -0.464 0.000 0.908 183 L HN 0.386 nan 8.230 nan 0.000 0.437 184 Q N -0.111 119.626 119.800 -0.105 0.000 2.226 184 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 184 Q C 1.035 177.045 176.000 0.017 0.000 0.975 184 Q CA 0.999 56.767 55.803 -0.057 0.000 0.866 184 Q CB 0.050 28.774 28.738 -0.023 0.000 0.915 184 Q HN 0.516 nan 8.270 nan 0.000 0.440 185 N N -0.895 117.826 118.700 0.036 0.000 2.214 185 N HA -0.013 4.727 4.740 -0.000 0.000 0.214 185 N C 0.501 176.047 175.510 0.059 0.000 1.132 185 N CA 0.074 53.150 53.050 0.044 0.000 0.856 185 N CB 0.304 38.816 38.487 0.040 0.000 1.020 185 N HN 0.242 nan 8.380 nan 0.000 0.509 186 Y N 2.731 122.986 120.300 -0.076 0.000 2.109 186 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 186 Y C 2.563 178.422 175.900 -0.067 0.000 1.131 186 Y CA 1.794 59.837 58.100 -0.095 0.000 1.121 186 Y CB -0.457 37.899 38.460 -0.173 0.000 0.987 186 Y HN 0.113 nan 8.280 nan 0.000 0.495 187 S N -0.213 115.474 115.700 -0.023 0.000 2.462 187 S HA -0.271 4.198 4.470 -0.000 0.000 0.243 187 S C 1.520 176.048 174.600 -0.121 0.000 1.003 187 S CA 1.637 59.785 58.200 -0.086 0.000 0.970 187 S CB -0.607 62.603 63.200 0.017 0.000 0.762 187 S HN 0.719 nan 8.310 nan 0.000 0.510 188 Q N 0.228 119.966 119.800 -0.102 0.000 2.398 188 Q HA 0.295 4.635 4.340 -0.000 0.000 0.204 188 Q C 0.122 176.050 176.000 -0.120 0.000 0.932 188 Q CA 0.075 55.828 55.803 -0.083 0.000 0.916 188 Q CB -0.050 28.663 28.738 -0.042 0.000 1.024 188 Q HN 0.557 nan 8.270 nan 0.000 0.504 189 L N 4.282 125.382 121.223 -0.206 0.000 2.410 189 L HA 0.198 4.538 4.340 -0.000 0.000 0.273 189 L C -1.910 174.838 176.870 -0.204 0.000 1.144 189 L CA -1.349 53.362 54.840 -0.215 0.000 0.863 189 L CB -0.161 41.711 42.059 -0.312 0.000 1.140 189 L HN -0.050 nan 8.230 nan 0.000 0.463 190 P HA 0.213 nan 4.420 nan 0.000 0.288 190 P C -0.696 176.552 177.300 -0.087 0.000 1.267 190 P CA -0.661 62.382 63.100 -0.094 0.000 0.815 190 P CB 1.116 32.781 31.700 -0.058 0.000 0.989 191 E N 0.751 120.907 120.200 -0.074 0.000 2.413 191 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 191 E C 0.565 177.150 176.600 -0.025 0.000 1.015 191 E CA 0.135 56.505 56.400 -0.051 0.000 0.916 191 E CB 0.399 30.077 29.700 -0.037 0.000 0.947 191 E HN 0.486 nan 8.360 nan 0.000 0.440 192 S N 3.000 118.695 115.700 -0.008 0.000 2.687 192 S HA 0.175 4.645 4.470 -0.000 0.000 0.283 192 S C 0.886 175.500 174.600 0.023 0.000 1.170 192 S CA -0.899 57.308 58.200 0.012 0.000 1.008 192 S CB 1.558 64.777 63.200 0.031 0.000 1.026 192 S HN 0.635 nan 8.310 nan 0.000 0.541 193 M N 1.017 120.635 119.600 0.030 0.000 2.099 193 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 193 M C -1.304 175.029 176.300 0.056 0.000 1.067 193 M CA 1.381 56.702 55.300 0.034 0.000 1.124 193 M CB -2.489 30.128 32.600 0.028 0.000 1.353 193 M HN 0.479 nan 8.290 nan 0.000 0.410 194 P HA -0.171 nan 4.420 nan 0.000 0.218 194 P C 1.304 178.672 177.300 0.114 0.000 1.148 194 P CA 1.492 64.676 63.100 0.140 0.000 0.822 194 P CB -0.315 31.517 31.700 0.219 0.000 0.784 195 E N -0.047 120.198 120.200 0.074 0.000 2.106 195 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 195 E C 1.840 178.461 176.600 0.034 0.000 0.984 195 E CA 1.010 57.434 56.400 0.041 0.000 0.806 195 E CB -0.209 29.504 29.700 0.022 0.000 0.750 195 E HN 0.306 nan 8.360 nan 0.000 0.458 196 Q N -0.080 119.740 119.800 0.035 0.000 2.137 196 Q HA -0.032 4.307 4.340 -0.000 0.000 0.198 196 Q C 2.204 178.225 176.000 0.035 0.000 0.960 196 Q CA 1.024 56.844 55.803 0.028 0.000 0.847 196 Q CB -0.007 28.744 28.738 0.021 0.000 0.915 196 Q HN 0.324 nan 8.270 nan 0.000 0.448 197 A N 1.618 124.466 122.820 0.047 0.000 1.873 197 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 197 A C 1.831 179.448 177.584 0.055 0.000 1.186 197 A CA 1.290 53.358 52.037 0.052 0.000 0.616 197 A CB -0.235 18.805 19.000 0.065 0.000 0.823 197 A HN 0.233 nan 8.150 nan 0.000 0.442 198 E N -0.671 119.568 120.200 0.064 0.000 2.385 198 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 198 E C 0.192 176.813 176.600 0.036 0.000 1.013 198 E CA 0.631 57.064 56.400 0.055 0.000 0.866 198 E CB 0.131 29.865 29.700 0.057 0.000 0.832 198 E HN 0.429 nan 8.360 nan 0.000 0.500 199 S N 0.240 115.959 115.700 0.031 0.000 3.791 199 S HA -0.172 4.298 4.470 -0.000 0.000 0.393 199 S C -0.400 174.211 174.600 0.019 0.000 0.936 199 S CA 0.128 58.342 58.200 0.024 0.000 1.234 199 S CB -1.541 61.675 63.200 0.027 0.000 0.891 199 S HN 0.244 nan 8.310 nan 0.000 0.519 200 L N 1.937 123.163 121.223 0.005 0.000 2.427 200 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 200 L C 1.074 177.925 176.870 -0.032 0.000 0.989 200 L CA -0.449 54.381 54.840 -0.017 0.000 0.865 200 L CB 1.402 43.431 42.059 -0.050 0.000 1.209 200 L HN 0.431 nan 8.230 nan 0.000 0.430 201 E N 2.248 122.437 120.200 -0.018 0.000 2.160 201 E HA -0.236 4.113 4.350 -0.000 0.000 0.195 201 E C 1.665 178.246 176.600 -0.031 0.000 0.991 201 E CA 1.431 57.825 56.400 -0.010 0.000 0.810 201 E CB 0.364 30.066 29.700 0.003 0.000 0.742 201 E HN 0.742 nan 8.360 nan 0.000 0.466 202 Q N 0.462 120.200 119.800 -0.104 0.000 2.364 202 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 202 Q C 1.857 177.755 176.000 -0.170 0.000 0.977 202 Q CA 0.918 56.625 55.803 -0.160 0.000 0.885 202 Q CB -0.356 28.198 28.738 -0.305 0.000 0.941 202 Q HN 0.428 nan 8.270 nan 0.000 0.464 203 L N 0.566 121.709 121.223 -0.133 0.000 2.610 203 L HA 0.083 4.423 4.340 -0.000 0.000 0.232 203 L C 2.557 179.442 176.870 0.024 0.000 1.149 203 L CA 0.336 55.152 54.840 -0.040 0.000 0.872 203 L CB -0.235 41.818 42.059 -0.010 0.000 0.992 203 L HN 0.185 nan 8.230 nan 0.000 0.447 204 R N 0.118 120.631 120.500 0.022 0.000 2.246 204 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 204 R C 1.920 178.252 176.300 0.054 0.000 0.984 204 R CA 0.371 56.485 56.100 0.023 0.000 1.015 204 R CB 0.261 30.555 30.300 -0.010 0.000 0.930 204 R HN 0.353 nan 8.270 nan 0.000 0.475 205 L N -0.252 121.025 121.223 0.091 0.000 2.168 205 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 205 L C 2.345 179.277 176.870 0.103 0.000 1.078 205 L CA 0.855 55.769 54.840 0.124 0.000 0.780 205 L CB -0.139 42.011 42.059 0.152 0.000 0.939 205 L HN 0.161 nan 8.230 nan 0.000 0.451 206 M N -0.469 119.192 119.600 0.101 0.000 2.229 206 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 206 M C 1.862 178.224 176.300 0.105 0.000 1.063 206 M CA 1.455 56.831 55.300 0.126 0.000 1.114 206 M CB -0.538 32.171 32.600 0.182 0.000 1.387 206 M HN 0.231 nan 8.290 nan 0.000 0.420 207 N N 0.811 119.564 118.700 0.088 0.000 2.289 207 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 207 N C 1.197 176.736 175.510 0.050 0.000 1.016 207 N CA 1.332 54.422 53.050 0.067 0.000 0.872 207 N CB 0.076 38.593 38.487 0.050 0.000 0.973 207 N HN 0.289 nan 8.380 nan 0.000 0.433 208 A N -1.003 121.848 122.820 0.052 0.000 2.307 208 A HA 0.453 4.773 4.320 -0.000 0.000 0.218 208 A C 1.385 179.000 177.584 0.052 0.000 1.228 208 A CA 0.390 52.453 52.037 0.043 0.000 0.857 208 A CB -0.647 18.376 19.000 0.039 0.000 0.897 208 A HN 0.362 nan 8.150 nan 0.000 0.495 209 G N -0.297 108.540 108.800 0.062 0.000 2.155 209 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 209 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 209 G C 0.118 175.060 174.900 0.070 0.000 0.983 209 G CA 0.380 45.516 45.100 0.061 0.000 0.676 209 G HN 0.555 nan 8.290 nan 0.000 0.528 210 I N 1.424 122.045 120.570 0.085 0.000 2.278 210 I HA 0.120 4.290 4.170 -0.000 0.000 0.296 210 I C 0.822 177.002 176.117 0.105 0.000 1.121 210 I CA -0.799 60.559 61.300 0.097 0.000 1.267 210 I CB 0.256 38.327 38.000 0.119 0.000 1.447 210 I HN 0.174 nan 8.210 nan 0.000 0.509 211 N N 7.269 126.022 118.700 0.088 0.000 2.353 211 N HA 0.123 4.863 4.740 -0.000 0.000 0.248 211 N C -0.844 174.721 175.510 0.092 0.000 1.240 211 N CA 0.686 53.786 53.050 0.083 0.000 0.862 211 N CB 0.537 39.059 38.487 0.058 0.000 1.086 211 N HN 0.435 nan 8.380 nan 0.000 0.453 212 I N 2.273 122.901 120.570 0.096 0.000 2.439 212 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 212 I C 0.129 176.261 176.117 0.024 0.000 1.021 212 I CA -0.830 60.528 61.300 0.096 0.000 1.091 212 I CB 1.767 39.878 38.000 0.185 0.000 1.242 212 I HN 0.469 nan 8.210 nan 0.000 0.439 213 R N 4.128 124.591 120.500 -0.062 0.000 2.428 213 R HA 0.615 4.955 4.340 -0.000 0.000 0.294 213 R C -0.814 175.239 176.300 -0.411 0.000 1.000 213 R CA -0.160 55.789 56.100 -0.250 0.000 0.960 213 R CB 1.373 31.478 30.300 -0.325 0.000 1.076 213 R HN 0.599 nan 8.270 nan 0.000 0.475 214 T N 3.688 117.959 114.554 -0.472 0.000 2.895 214 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 214 T C -0.971 173.332 174.700 -0.662 0.000 1.014 214 T CA -0.317 61.546 62.100 -0.395 0.000 1.037 214 T CB 0.749 69.506 68.868 -0.185 0.000 1.006 214 T HN 0.306 nan 8.240 nan 0.000 0.468 215 F N 0.961 120.911 119.950 -0.000 0.000 2.529 215 F HA 0.410 4.936 4.527 -0.000 0.000 0.320 215 F C 0.514 176.315 175.800 0.002 0.000 1.118 215 F CA -1.128 56.870 58.000 -0.004 0.000 0.915 215 F CB 1.679 40.672 39.000 -0.011 0.000 1.161 215 F HN 0.521 nan 8.300 nan 0.000 0.445 216 E N 2.551 122.852 120.200 0.168 0.000 2.301 216 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 216 E C -0.951 175.715 176.600 0.110 0.000 1.030 216 E CA -0.436 56.032 56.400 0.113 0.000 0.852 216 E CB 1.487 31.233 29.700 0.077 0.000 1.060 216 E HN 0.557 nan 8.360 nan 0.000 0.401 217 V N -0.407 119.568 119.914 0.103 0.000 3.165 217 V HA 0.850 4.970 4.120 -0.000 0.000 0.309 217 V C -0.510 175.612 176.094 0.047 0.000 1.267 217 V CA -0.813 61.526 62.300 0.065 0.000 1.067 217 V CB 0.994 32.850 31.823 0.054 0.000 1.082 217 V HN 0.768 nan 8.190 nan 0.000 0.451 218 A N 0.458 123.268 122.820 -0.016 0.000 2.313 218 A HA 0.841 5.161 4.320 -0.000 0.000 0.261 218 A C 0.804 178.246 177.584 -0.237 0.000 1.090 218 A CA -0.018 51.969 52.037 -0.084 0.000 0.807 218 A CB 0.132 19.087 19.000 -0.075 0.000 1.055 218 A HN 2.489 nan 8.150 nan 0.000 0.492 219 A N 1.240 123.795 122.820 -0.441 0.000 2.566 219 A HA 0.449 4.769 4.320 -0.000 0.000 0.245 219 A C 0.953 178.279 177.584 -0.431 0.000 1.056 219 A CA 0.786 52.283 52.037 -0.900 0.000 0.757 219 A CB -0.867 17.801 19.000 -0.554 0.000 0.979 219 A HN 1.533 nan 8.150 nan 0.000 0.508 220 T N 1.227 115.588 114.554 -0.322 0.000 2.918 220 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 220 T C 0.687 175.357 174.700 -0.049 0.000 1.001 220 T CA -0.110 61.938 62.100 -0.087 0.000 1.041 220 T CB 1.423 70.301 68.868 0.017 0.000 1.028 220 T HN 1.201 nan 8.240 nan 0.000 0.511 221 G N 1.906 110.682 108.800 -0.039 0.000 2.594 221 G HA2 0.496 4.456 3.960 -0.000 0.000 0.243 221 G HA3 0.496 4.456 3.960 -0.000 0.000 0.243 221 G C -2.126 172.767 174.900 -0.012 0.000 1.229 221 G CA -1.144 43.937 45.100 -0.032 0.000 0.843 221 G HN 0.781 nan 8.290 nan 0.000 0.578 222 P HA 0.314 nan 4.420 nan 0.000 0.276 222 P C 0.391 177.687 177.300 -0.006 0.000 1.252 222 P CA -0.132 62.968 63.100 -0.000 0.000 0.802 222 P CB 1.384 33.083 31.700 -0.002 0.000 1.035 223 G N -0.344 108.457 108.800 0.003 0.000 2.557 223 G HA2 0.475 4.435 3.960 -0.000 0.000 0.302 223 G HA3 0.475 4.435 3.960 -0.000 0.000 0.302 223 G C -0.949 173.951 174.900 0.001 0.000 1.311 223 G CA -0.670 44.432 45.100 0.003 0.000 1.030 223 G HN 0.345 nan 8.290 nan 0.000 0.509 224 V N 1.326 121.242 119.914 0.004 0.000 2.293 224 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 224 V C -0.278 175.819 176.094 0.005 0.000 1.021 224 V CA -0.390 61.911 62.300 0.002 0.000 0.815 224 V CB 0.905 32.728 31.823 0.001 0.000 1.025 224 V HN 0.752 nan 8.190 nan 0.000 0.448 225 D N 1.995 122.398 120.400 0.005 0.000 2.995 225 D HA 0.094 4.734 4.640 -0.000 0.000 0.289 225 D C 1.100 177.402 176.300 0.004 0.000 1.116 225 D CA 0.875 54.880 54.000 0.007 0.000 0.994 225 D CB 0.781 41.588 40.800 0.012 0.000 1.209 225 D HN 0.634 nan 8.370 nan 0.000 0.458 226 T N -0.841 113.715 114.554 0.003 0.000 2.952 226 T HA 0.341 4.691 4.350 -0.000 0.000 0.286 226 T C -2.149 172.550 174.700 -0.000 0.000 1.024 226 T CA -1.631 60.470 62.100 0.002 0.000 1.029 226 T CB 2.497 71.368 68.868 0.004 0.000 1.094 226 T HN -0.245 nan 8.240 nan 0.000 0.515 227 P HA 0.035 nan 4.420 nan 0.000 0.230 227 P C 1.280 178.579 177.300 -0.001 0.000 1.158 227 P CA 0.576 63.675 63.100 -0.001 0.000 0.769 227 P CB -0.256 31.444 31.700 -0.000 0.000 0.807 228 A N -0.399 122.420 122.820 -0.001 0.000 1.898 228 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 228 A C 2.433 180.015 177.584 -0.003 0.000 1.183 228 A CA 1.239 53.275 52.037 -0.001 0.000 0.622 228 A CB -1.502 17.498 19.000 0.000 0.000 0.824 228 A HN 0.217 nan 8.150 nan 0.000 0.444 229 C N -1.146 118.152 119.300 -0.003 0.000 2.440 229 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 229 C C 2.502 177.487 174.990 -0.009 0.000 1.295 229 C CA 0.970 59.985 59.018 -0.005 0.000 1.738 229 C CB -1.321 26.418 27.740 -0.002 0.000 1.987 229 C HN 0.663 nan 8.230 nan 0.000 0.492 230 L N 1.655 122.874 121.223 -0.007 0.000 1.989 230 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 230 L C 2.449 179.313 176.870 -0.010 0.000 1.071 230 L CA 2.067 56.902 54.840 -0.008 0.000 0.749 230 L CB -0.827 41.230 42.059 -0.004 0.000 0.890 230 L HN 0.288 nan 8.230 nan 0.000 0.431 231 E N -0.467 119.729 120.200 -0.007 0.000 2.268 231 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 231 E C 2.099 178.693 176.600 -0.012 0.000 0.995 231 E CA 0.801 57.196 56.400 -0.007 0.000 0.836 231 E CB -0.101 29.596 29.700 -0.004 0.000 0.763 231 E HN 0.433 nan 8.360 nan 0.000 0.491 232 K N 0.832 121.225 120.400 -0.012 0.000 2.062 232 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 232 K C 1.963 178.549 176.600 -0.023 0.000 1.051 232 K CA 0.687 56.965 56.287 -0.015 0.000 0.941 232 K CB -0.013 32.480 32.500 -0.012 0.000 0.719 232 K HN -0.084 nan 8.250 nan 0.000 0.440 233 V N 0.782 120.679 119.914 -0.029 0.000 2.331 233 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 233 V C 2.160 178.221 176.094 -0.055 0.000 1.034 233 V CA 1.488 63.759 62.300 -0.047 0.000 1.027 233 V CB -0.450 31.339 31.823 -0.057 0.000 0.667 233 V HN 0.275 nan 8.190 nan 0.000 0.457 234 R N 0.462 120.936 120.500 -0.042 0.000 2.159 234 R HA -0.304 4.036 4.340 -0.000 0.000 0.252 234 R C 2.365 178.647 176.300 -0.031 0.000 1.144 234 R CA 1.959 58.039 56.100 -0.034 0.000 0.961 234 R CB -0.821 29.471 30.300 -0.013 0.000 0.877 234 R HN 0.564 nan 8.270 nan 0.000 0.444 235 A N 1.311 124.116 122.820 -0.025 0.000 1.834 235 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 235 A C 2.259 179.826 177.584 -0.028 0.000 1.203 235 A CA 1.405 53.430 52.037 -0.021 0.000 0.621 235 A CB -0.846 18.143 19.000 -0.017 0.000 0.841 235 A HN 0.214 nan 8.150 nan 0.000 0.446 236 L N -1.116 120.086 121.223 -0.034 0.000 2.011 236 L HA -0.337 4.002 4.340 -0.000 0.000 0.225 236 L C 2.921 179.763 176.870 -0.048 0.000 1.084 236 L CA 2.252 57.068 54.840 -0.040 0.000 0.791 236 L CB -0.609 41.422 42.059 -0.045 0.000 0.898 236 L HN 0.461 nan 8.230 nan 0.000 0.440 237 M N -1.307 118.253 119.600 -0.067 0.000 2.374 237 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 237 M C 2.301 178.575 176.300 -0.044 0.000 1.067 237 M CA 1.446 56.698 55.300 -0.081 0.000 1.103 237 M CB -0.411 32.092 32.600 -0.161 0.000 1.402 237 M HN 0.381 nan 8.290 nan 0.000 0.444 238 A N 0.683 123.486 122.820 -0.029 0.000 1.903 238 A HA -0.162 4.158 4.320 -0.000 0.000 0.213 238 A C 1.992 179.568 177.584 -0.012 0.000 1.185 238 A CA 1.097 53.127 52.037 -0.012 0.000 0.628 238 A CB -0.583 18.412 19.000 -0.008 0.000 0.830 238 A HN 0.649 nan 8.150 nan 0.000 0.446 239 Q N -0.318 119.472 119.800 -0.017 0.000 2.472 239 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 239 Q C 1.529 177.519 176.000 -0.017 0.000 0.958 239 Q CA 1.308 57.102 55.803 -0.015 0.000 0.932 239 Q CB -0.206 28.522 28.738 -0.016 0.000 1.007 239 Q HN 0.768 nan 8.270 nan 0.000 0.508 240 E N 0.861 121.048 120.200 -0.020 0.000 2.112 240 E HA 0.005 4.354 4.350 -0.000 0.000 0.190 240 E C 0.446 177.038 176.600 -0.014 0.000 0.979 240 E CA 0.011 56.399 56.400 -0.021 0.000 0.814 240 E CB 0.150 29.833 29.700 -0.029 0.000 0.762 240 E HN 0.381 nan 8.360 nan 0.000 0.460 241 L N 0.000 121.218 121.223 -0.009 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 241 L CB 0.000 42.060 42.059 0.002 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502