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 1i6p_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.018 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 D N 1.877 122.267 120.400 -0.016 0.000 2.525 3 D HA 0.305 4.944 4.640 -0.000 0.000 0.249 3 D C 0.946 177.237 176.300 -0.015 0.000 1.072 3 D CA -0.680 53.311 54.000 -0.014 0.000 1.067 3 D CB 0.908 41.701 40.800 -0.011 0.000 1.282 3 D HN 0.221 nan 8.370 nan 0.000 0.587 4 I N 0.632 121.193 120.570 -0.014 0.000 2.163 4 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 4 I C 1.604 177.715 176.117 -0.010 0.000 1.085 4 I CA 1.353 62.645 61.300 -0.014 0.000 1.347 4 I CB -0.943 37.050 38.000 -0.012 0.000 1.044 4 I HN 0.436 nan 8.210 nan 0.000 0.408 5 D N 0.334 120.730 120.400 -0.007 0.000 2.182 5 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 5 D C 2.061 178.359 176.300 -0.003 0.000 0.986 5 D CA 1.558 55.556 54.000 -0.003 0.000 0.847 5 D CB -0.160 40.638 40.800 -0.002 0.000 0.942 5 D HN 0.320 nan 8.370 nan 0.000 0.467 6 T N 1.138 115.688 114.554 -0.007 0.000 2.867 6 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 6 T C 2.207 176.901 174.700 -0.010 0.000 1.057 6 T CA 0.406 62.502 62.100 -0.007 0.000 1.136 6 T CB -0.025 68.836 68.868 -0.012 0.000 0.874 6 T HN 0.152 nan 8.240 nan 0.000 0.466 7 L N 0.314 121.527 121.223 -0.016 0.000 2.072 7 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 7 L C 2.448 179.313 176.870 -0.010 0.000 1.079 7 L CA 0.790 55.615 54.840 -0.025 0.000 0.752 7 L CB -0.536 41.503 42.059 -0.033 0.000 0.906 7 L HN 0.217 nan 8.230 nan 0.000 0.436 8 I N -0.420 120.150 120.570 0.000 0.000 2.252 8 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 8 I C 2.801 178.935 176.117 0.028 0.000 1.102 8 I CA 1.377 62.686 61.300 0.015 0.000 1.385 8 I CB -0.921 37.085 38.000 0.011 0.000 1.064 8 I HN 0.227 nan 8.210 nan 0.000 0.414 9 S N 1.158 116.870 115.700 0.021 0.000 2.368 9 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 9 S C 1.764 176.390 174.600 0.043 0.000 1.029 9 S CA 1.368 59.584 58.200 0.028 0.000 0.988 9 S CB -0.152 63.058 63.200 0.017 0.000 0.838 9 S HN 0.415 nan 8.310 nan 0.000 0.462 10 N N 2.263 120.984 118.700 0.034 0.000 2.166 10 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 10 N C 1.695 177.271 175.510 0.109 0.000 1.019 10 N CA 0.945 54.025 53.050 0.049 0.000 0.856 10 N CB -0.941 37.549 38.487 0.005 0.000 0.993 10 N HN 0.618 nan 8.380 nan 0.000 0.426 11 N N 1.231 119.988 118.700 0.096 0.000 2.084 11 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 11 N C 1.573 177.238 175.510 0.260 0.000 1.030 11 N CA 1.336 54.501 53.050 0.191 0.000 0.849 11 N CB 0.026 38.583 38.487 0.116 0.000 1.012 11 N HN 0.137 nan 8.380 nan 0.000 0.423 12 A N 1.703 124.610 122.820 0.144 0.000 1.902 12 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 12 A C 2.483 180.124 177.584 0.095 0.000 1.181 12 A CA 0.988 53.087 52.037 0.103 0.000 0.623 12 A CB -0.726 18.310 19.000 0.060 0.000 0.818 12 A HN 0.355 nan 8.150 nan 0.000 0.443 13 L N -2.614 118.670 121.223 0.102 0.000 2.109 13 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 13 L C 2.500 179.432 176.870 0.103 0.000 1.086 13 L CA 1.361 56.248 54.840 0.078 0.000 0.760 13 L CB -0.516 41.584 42.059 0.068 0.000 0.910 13 L HN 0.776 nan 8.230 nan 0.000 0.437 14 W N 0.683 121.968 121.300 -0.026 0.000 2.355 14 W HA -0.255 4.405 4.660 -0.000 0.000 0.309 14 W C 2.905 179.403 176.519 -0.035 0.000 1.206 14 W CA 1.763 59.080 57.345 -0.046 0.000 1.284 14 W CB -0.427 29.000 29.460 -0.054 0.000 1.145 14 W HN 0.038 nan 8.180 nan 0.000 0.502 15 S N 0.453 116.071 115.700 -0.137 0.000 2.359 15 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 15 S C 1.902 176.350 174.600 -0.255 0.000 1.035 15 S CA 2.035 60.029 58.200 -0.343 0.000 1.018 15 S CB -0.391 62.776 63.200 -0.054 0.000 0.876 15 S HN 0.178 nan 8.310 nan 0.000 0.448 16 K N 1.114 121.438 120.400 -0.128 0.000 2.026 16 K HA 0.135 4.455 4.320 -0.000 0.000 0.208 16 K C 2.166 178.694 176.600 -0.119 0.000 1.048 16 K CA 1.577 57.808 56.287 -0.093 0.000 0.929 16 K CB -0.475 31.999 32.500 -0.044 0.000 0.713 16 K HN 0.428 nan 8.250 nan 0.000 0.439 17 M N 0.150 119.669 119.600 -0.135 0.000 2.202 17 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 17 M C 1.821 178.010 176.300 -0.185 0.000 1.063 17 M CA 1.327 56.550 55.300 -0.129 0.000 1.097 17 M CB -0.380 32.163 32.600 -0.094 0.000 1.382 17 M HN 0.083 nan 8.290 nan 0.000 0.413 18 L N -0.674 120.358 121.223 -0.318 0.000 2.131 18 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 18 L C 2.384 179.161 176.870 -0.155 0.000 1.092 18 L CA 0.720 55.360 54.840 -0.333 0.000 0.759 18 L CB -0.646 41.082 42.059 -0.553 0.000 0.903 18 L HN 0.136 nan 8.230 nan 0.000 0.435 19 V N -0.090 119.760 119.914 -0.107 0.000 2.332 19 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 19 V C 1.310 177.380 176.094 -0.039 0.000 1.055 19 V CA 1.769 64.041 62.300 -0.046 0.000 1.038 19 V CB -0.404 31.396 31.823 -0.039 0.000 0.651 19 V HN 0.490 nan 8.190 nan 0.000 0.450 20 E N -1.091 119.078 120.200 -0.051 0.000 2.511 20 E HA 0.188 4.538 4.350 -0.000 0.000 0.214 20 E C 1.043 177.618 176.600 -0.042 0.000 1.062 20 E CA 0.022 56.400 56.400 -0.037 0.000 1.213 20 E CB 0.467 30.148 29.700 -0.031 0.000 1.214 20 E HN 0.632 nan 8.360 nan 0.000 0.441 21 E N 0.597 120.765 120.200 -0.053 0.000 2.629 21 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 21 E C -0.626 175.947 176.600 -0.046 0.000 0.977 21 E CA 0.284 56.653 56.400 -0.052 0.000 1.663 21 E CB 0.786 30.441 29.700 -0.074 0.000 2.258 21 E HN 0.092 nan 8.360 nan 0.000 1.079 22 D N 0.539 120.906 120.400 -0.055 0.000 3.361 22 D HA 0.089 4.728 4.640 -0.000 0.000 0.246 22 D C -2.056 174.244 176.300 -0.001 0.000 1.395 22 D CA -0.823 53.164 54.000 -0.021 0.000 0.839 22 D CB 1.118 41.906 40.800 -0.020 0.000 1.469 22 D HN -0.033 nan 8.370 nan 0.000 0.636 23 P HA -0.057 nan 4.420 nan 0.000 0.217 23 P C 1.266 178.618 177.300 0.086 0.000 1.148 23 P CA 1.012 64.138 63.100 0.043 0.000 0.828 23 P CB 0.230 31.946 31.700 0.027 0.000 0.783 24 G N -1.480 107.359 108.800 0.065 0.000 3.181 24 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 24 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 24 G C 0.955 175.877 174.900 0.036 0.000 1.182 24 G CA -0.438 44.698 45.100 0.060 0.000 0.791 24 G HN 0.083 nan 8.290 nan 0.000 0.537 25 F N 1.295 121.151 119.950 -0.158 0.000 2.115 25 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 25 F C 1.647 177.206 175.800 -0.402 0.000 1.092 25 F CA 1.447 59.231 58.000 -0.359 0.000 1.245 25 F CB -0.057 38.547 39.000 -0.661 0.000 0.995 25 F HN 0.197 nan 8.300 nan 0.000 0.481 26 F N -0.170 119.778 119.950 -0.003 0.000 2.765 26 F HA 0.083 4.610 4.527 -0.000 0.000 0.302 26 F C 2.005 177.765 175.800 -0.067 0.000 1.111 26 F CA -0.065 57.888 58.000 -0.078 0.000 1.359 26 F CB -0.509 38.520 39.000 0.048 0.000 1.097 26 F HN -0.123 nan 8.300 nan 0.000 0.577 27 E N 1.082 121.326 120.200 0.073 0.000 2.070 27 E HA -0.199 4.150 4.350 -0.000 0.000 0.197 27 E C 2.097 178.704 176.600 0.013 0.000 1.004 27 E CA 1.115 57.542 56.400 0.046 0.000 0.805 27 E CB -0.202 29.512 29.700 0.023 0.000 0.744 27 E HN 0.280 nan 8.360 nan 0.000 0.451 28 K N 0.642 121.017 120.400 -0.041 0.000 2.009 28 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 28 K C 2.486 179.080 176.600 -0.011 0.000 1.049 28 K CA 0.721 56.984 56.287 -0.040 0.000 0.929 28 K CB -0.727 31.721 32.500 -0.086 0.000 0.714 28 K HN 0.181 nan 8.250 nan 0.000 0.440 29 L N 0.580 121.795 121.223 -0.013 0.000 1.989 29 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 29 L C 2.626 179.536 176.870 0.065 0.000 1.071 29 L CA 1.481 56.348 54.840 0.044 0.000 0.749 29 L CB -0.821 41.301 42.059 0.104 0.000 0.890 29 L HN 0.129 nan 8.230 nan 0.000 0.431 30 A N -0.604 122.264 122.820 0.079 0.000 1.927 30 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 30 A C 1.314 178.923 177.584 0.041 0.000 1.185 30 A CA 1.278 53.351 52.037 0.061 0.000 0.639 30 A CB -0.627 18.411 19.000 0.064 0.000 0.820 30 A HN 0.510 nan 8.150 nan 0.000 0.451 31 Q N -0.091 119.729 119.800 0.034 0.000 2.307 31 Q HA 0.465 4.804 4.340 -0.000 0.000 0.259 31 Q C -0.061 175.955 176.000 0.026 0.000 0.998 31 Q CA -0.185 55.633 55.803 0.025 0.000 0.923 31 Q CB 0.880 29.629 28.738 0.018 0.000 1.196 31 Q HN 0.453 nan 8.270 nan 0.000 0.416 32 A N 4.689 127.524 122.820 0.025 0.000 2.701 32 A HA -0.086 4.233 4.320 -0.000 0.000 0.290 32 A C -0.149 177.447 177.584 0.019 0.000 1.534 32 A CA 0.440 52.493 52.037 0.025 0.000 1.137 32 A CB -0.301 18.711 19.000 0.020 0.000 1.032 32 A HN 0.673 nan 8.150 nan 0.000 0.580 33 Q N 2.172 121.988 119.800 0.026 0.000 2.394 33 Q HA 0.222 4.561 4.340 -0.000 0.000 0.259 33 Q C -0.629 175.387 176.000 0.028 0.000 1.021 33 Q CA -0.451 55.365 55.803 0.022 0.000 0.805 33 Q CB 1.751 30.504 28.738 0.025 0.000 1.226 33 Q HN 0.645 nan 8.270 nan 0.000 0.476 34 K N 2.907 123.310 120.400 0.004 0.000 2.382 34 K HA 0.184 4.504 4.320 -0.000 0.000 0.275 34 K C -2.273 174.336 176.600 0.014 0.000 1.009 34 K CA -1.343 54.937 56.287 -0.012 0.000 0.970 34 K CB -0.039 32.421 32.500 -0.067 0.000 0.934 34 K HN 0.272 nan 8.250 nan 0.000 0.479 35 P HA 0.117 nan 4.420 nan 0.000 0.272 35 P C -0.133 177.196 177.300 0.049 0.000 1.223 35 P CA -0.208 62.961 63.100 0.115 0.000 0.784 35 P CB 0.708 32.534 31.700 0.209 0.000 0.923 36 R N 0.485 121.022 120.500 0.062 0.000 2.282 36 R HA 0.242 4.582 4.340 -0.000 0.000 0.195 36 R C -0.125 175.973 176.300 -0.336 0.000 0.909 36 R CA 0.329 56.313 56.100 -0.193 0.000 1.039 36 R CB 0.118 30.208 30.300 -0.349 0.000 1.015 36 R HN 0.413 nan 8.270 nan 0.000 0.513 37 F N 0.220 120.269 119.950 0.165 0.000 2.532 37 F HA 0.356 4.883 4.527 -0.000 0.000 0.321 37 F C -0.503 175.441 175.800 0.240 0.000 1.089 37 F CA -1.483 56.641 58.000 0.207 0.000 0.926 37 F CB 1.510 40.640 39.000 0.217 0.000 1.168 37 F HN -0.267 nan 8.300 nan 0.000 0.459 38 L N 4.058 125.527 121.223 0.411 0.000 2.313 38 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 38 L C -1.591 175.501 176.870 0.369 0.000 1.013 38 L CA -0.786 54.287 54.840 0.388 0.000 0.816 38 L CB 1.131 43.361 42.059 0.284 0.000 1.236 38 L HN 0.721 nan 8.230 nan 0.000 0.419 39 W N 8.100 129.506 121.300 0.176 0.000 2.417 39 W HA 0.504 5.163 4.660 -0.000 0.000 0.315 39 W C -1.560 175.022 176.519 0.104 0.000 1.045 39 W CA -0.949 56.458 57.345 0.103 0.000 1.221 39 W CB 1.521 31.022 29.460 0.067 0.000 1.309 39 W HN 0.433 nan 8.180 nan 0.000 0.453 40 I N 6.796 127.381 120.570 0.024 0.000 2.354 40 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 40 I C 0.627 176.767 176.117 0.039 0.000 1.007 40 I CA -0.230 61.143 61.300 0.122 0.000 1.167 40 I CB 1.034 39.091 38.000 0.096 0.000 1.320 40 I HN 0.441 nan 8.210 nan 0.000 0.458 41 G N 4.257 113.202 108.800 0.242 0.000 3.105 41 G HA2 0.443 4.403 3.960 -0.000 0.000 0.277 41 G HA3 0.443 4.403 3.960 -0.000 0.000 0.277 41 G C -1.494 173.514 174.900 0.180 0.000 1.375 41 G CA -0.459 44.809 45.100 0.281 0.000 0.962 41 G HN 0.559 nan 8.290 nan 0.000 0.541 42 C N -0.290 119.126 119.300 0.193 0.000 2.466 42 C HA 0.560 5.020 4.460 -0.000 0.000 0.379 42 C C 2.199 177.225 174.990 0.060 0.000 1.251 42 C CA -0.054 59.046 59.018 0.137 0.000 2.263 42 C CB 0.825 28.702 27.740 0.228 0.000 2.511 42 C HN 0.676 nan 8.230 nan 0.000 0.573 43 S N 2.272 117.981 115.700 0.016 0.000 2.442 43 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 43 S C 1.404 175.992 174.600 -0.018 0.000 1.007 43 S CA 1.423 59.604 58.200 -0.032 0.000 0.965 43 S CB -0.278 62.881 63.200 -0.067 0.000 0.773 43 S HN 0.832 nan 8.310 nan 0.000 0.504 44 D N 1.152 121.561 120.400 0.015 0.000 2.149 44 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 44 D C 1.009 177.271 176.300 -0.062 0.000 0.990 44 D CA 0.922 54.920 54.000 -0.003 0.000 0.839 44 D CB -0.413 40.423 40.800 0.060 0.000 0.948 44 D HN 0.308 nan 8.370 nan 0.000 0.460 45 S N 0.053 115.704 115.700 -0.081 0.000 3.410 45 S HA -0.253 4.217 4.470 -0.000 0.000 0.369 45 S C 1.273 175.835 174.600 -0.063 0.000 0.961 45 S CA 0.107 58.270 58.200 -0.063 0.000 1.248 45 S CB -0.529 62.634 63.200 -0.062 0.000 0.914 45 S HN 0.175 nan 8.310 nan 0.000 0.497 46 R N 0.100 120.552 120.500 -0.080 0.000 2.096 46 R HA -0.035 4.305 4.340 -0.000 0.000 0.240 46 R C 0.927 177.240 176.300 0.023 0.000 1.139 46 R CA 1.649 57.750 56.100 0.002 0.000 0.952 46 R CB -0.588 29.740 30.300 0.047 0.000 0.854 46 R HN 0.473 nan 8.270 nan 0.000 0.436 47 V N 2.531 122.454 119.914 0.014 0.000 2.483 47 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 47 V C -2.337 173.624 176.094 -0.221 0.000 1.027 47 V CA -2.171 60.049 62.300 -0.133 0.000 0.855 47 V CB 2.023 33.697 31.823 -0.248 0.000 0.995 47 V HN 0.021 nan 8.190 nan 0.000 0.424 48 P HA 0.067 nan 4.420 nan 0.000 0.265 48 P C 0.777 177.845 177.300 -0.387 0.000 1.187 48 P CA 0.274 63.219 63.100 -0.258 0.000 0.766 48 P CB 0.814 32.389 31.700 -0.207 0.000 0.820 49 A N 3.466 125.941 122.820 -0.575 0.000 1.940 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 49 A C 1.837 179.041 177.584 -0.633 0.000 1.176 49 A CA 1.695 53.149 52.037 -0.972 0.000 0.631 49 A CB -0.932 16.951 19.000 -1.861 0.000 0.814 49 A HN 0.549 nan 8.150 nan 0.000 0.446 50 E N -0.703 119.238 120.200 -0.433 0.000 2.110 50 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 50 E C 2.176 178.647 176.600 -0.215 0.000 0.988 50 E CA 1.394 57.630 56.400 -0.274 0.000 0.804 50 E CB -0.180 29.408 29.700 -0.188 0.000 0.745 50 E HN 0.484 nan 8.360 nan 0.000 0.458 51 R N 0.353 120.722 120.500 -0.218 0.000 2.093 51 R HA 0.075 4.415 4.340 -0.000 0.000 0.224 51 R C 1.986 178.179 176.300 -0.180 0.000 1.101 51 R CA 0.906 56.903 56.100 -0.171 0.000 0.979 51 R CB -0.461 29.743 30.300 -0.160 0.000 0.877 51 R HN 0.196 nan 8.270 nan 0.000 0.441 52 L N -0.323 120.756 121.223 -0.240 0.000 2.046 52 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 52 L C 2.020 178.807 176.870 -0.138 0.000 1.077 52 L CA 2.024 56.734 54.840 -0.216 0.000 0.747 52 L CB -0.528 41.367 42.059 -0.272 0.000 0.896 52 L HN 0.431 nan 8.230 nan 0.000 0.432 53 T N -5.191 109.277 114.554 -0.144 0.000 3.015 53 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 53 T C 1.419 176.059 174.700 -0.100 0.000 1.057 53 T CA 0.496 62.541 62.100 -0.091 0.000 1.066 53 T CB 0.825 69.654 68.868 -0.064 0.000 0.959 53 T HN 0.404 nan 8.240 nan 0.000 0.488 54 G N 1.526 110.258 108.800 -0.113 0.000 2.141 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 54 G C -0.064 174.789 174.900 -0.079 0.000 0.982 54 G CA 0.095 45.145 45.100 -0.083 0.000 0.662 54 G HN 0.634 nan 8.290 nan 0.000 0.527 55 L N 0.726 121.882 121.223 -0.111 0.000 2.439 55 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 55 L C 0.828 177.659 176.870 -0.064 0.000 1.179 55 L CA -0.402 54.381 54.840 -0.095 0.000 0.828 55 L CB 0.456 42.429 42.059 -0.143 0.000 1.106 55 L HN 0.132 nan 8.230 nan 0.000 0.467 56 E N 3.097 123.276 120.200 -0.036 0.000 2.283 56 E HA 0.304 4.653 4.350 -0.000 0.000 0.267 56 E C -2.235 174.342 176.600 -0.038 0.000 1.045 56 E CA -1.813 54.564 56.400 -0.039 0.000 0.884 56 E CB 0.598 30.268 29.700 -0.048 0.000 1.106 56 E HN 0.321 nan 8.360 nan 0.000 0.408 57 P HA -0.016 nan 4.420 nan 0.000 0.265 57 P C 0.625 177.912 177.300 -0.021 0.000 1.193 57 P CA 0.657 63.736 63.100 -0.036 0.000 0.765 57 P CB 0.579 32.247 31.700 -0.052 0.000 0.823 58 G N 2.847 111.670 108.800 0.039 0.000 2.213 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G C 0.841 175.805 174.900 0.108 0.000 0.991 58 G CA 0.085 45.229 45.100 0.073 0.000 0.629 58 G HN 0.553 nan 8.290 nan 0.000 0.517 59 E N -0.063 120.201 120.200 0.108 0.000 2.442 59 E HA 0.268 4.618 4.350 -0.000 0.000 0.195 59 E C 1.197 177.965 176.600 0.280 0.000 1.030 59 E CA 0.846 57.355 56.400 0.181 0.000 0.869 59 E CB 0.103 29.898 29.700 0.158 0.000 0.857 59 E HN 0.774 nan 8.360 nan 0.000 0.505 60 L N -2.499 118.860 121.223 0.227 0.000 2.388 60 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 60 L C -0.868 176.198 176.870 0.327 0.000 0.998 60 L CA -1.179 53.840 54.840 0.298 0.000 0.817 60 L CB 1.286 43.470 42.059 0.208 0.000 1.338 60 L HN -0.293 nan 8.230 nan 0.000 0.414 61 F N 2.501 122.570 119.950 0.197 0.000 2.422 61 F HA 0.782 5.309 4.527 -0.000 0.000 0.333 61 F C -0.505 175.419 175.800 0.207 0.000 1.095 61 F CA -0.455 57.652 58.000 0.179 0.000 1.038 61 F CB 1.913 41.022 39.000 0.181 0.000 1.156 61 F HN 0.279 nan 8.300 nan 0.000 0.483 62 V N 4.717 124.531 119.914 -0.167 0.000 2.709 62 V HA 0.344 4.464 4.120 -0.000 0.000 0.308 62 V C -1.446 174.628 176.094 -0.033 0.000 1.062 62 V CA -0.816 61.481 62.300 -0.004 0.000 0.901 62 V CB 1.832 33.647 31.823 -0.014 0.000 1.003 62 V HN 0.791 nan 8.190 nan 0.000 0.425 63 H N 3.813 122.899 119.070 0.026 0.000 2.679 63 H HA 0.765 5.321 4.556 -0.000 0.000 0.360 63 H C -0.730 174.648 175.328 0.084 0.000 1.105 63 H CA -0.646 55.411 56.048 0.016 0.000 1.196 63 H CB 1.519 31.307 29.762 0.044 0.000 1.636 63 H HN 0.615 nan 8.280 nan 0.000 0.531 64 R N 3.538 123.699 120.500 -0.564 0.000 2.574 64 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 64 R C -1.079 174.937 176.300 -0.473 0.000 1.004 64 R CA -1.016 54.875 56.100 -0.349 0.000 0.895 64 R CB 1.571 31.790 30.300 -0.135 0.000 1.191 64 R HN 0.899 nan 8.270 nan 0.000 0.444 65 N N -1.071 117.483 118.700 -0.242 0.000 2.902 65 N HA 0.247 4.987 4.740 -0.000 0.000 0.268 65 N C -1.160 174.343 175.510 -0.012 0.000 1.450 65 N CA -0.890 52.071 53.050 -0.148 0.000 0.819 65 N CB 0.896 39.404 38.487 0.034 0.000 1.540 65 N HN 0.103 nan 8.380 nan 0.000 0.545 66 V N 0.473 120.343 119.914 -0.073 0.000 2.450 66 V HA 0.409 4.528 4.120 -0.000 0.000 0.281 66 V C 1.057 177.342 176.094 0.319 0.000 1.019 66 V CA 0.726 63.060 62.300 0.056 0.000 1.062 66 V CB -0.594 31.168 31.823 -0.101 0.000 0.979 66 V HN 1.198 nan 8.190 nan 0.000 0.477 67 A N 5.325 128.271 122.820 0.210 0.000 2.945 67 A HA -0.191 4.129 4.320 -0.000 0.000 0.251 67 A C 0.914 178.600 177.584 0.170 0.000 1.355 67 A CA 0.643 52.788 52.037 0.180 0.000 0.905 67 A CB -2.203 16.901 19.000 0.173 0.000 1.104 67 A HN 2.021 nan 8.150 nan 0.000 0.733 68 N N -1.667 117.143 118.700 0.184 0.000 2.686 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.261 68 N C -0.251 175.340 175.510 0.133 0.000 1.001 68 N CA 1.494 54.636 53.050 0.155 0.000 0.764 68 N CB -1.803 36.754 38.487 0.116 0.000 0.898 68 N HN 0.902 nan 8.380 nan 0.000 0.544 69 L N -0.091 121.242 121.223 0.183 0.000 2.379 69 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 69 L C 0.717 177.598 176.870 0.020 0.000 1.084 69 L CA -1.095 53.764 54.840 0.031 0.000 0.802 69 L CB 1.741 43.703 42.059 -0.162 0.000 1.175 69 L HN 0.007 nan 8.230 nan 0.000 0.448 70 V N 4.029 123.887 119.914 -0.093 0.000 2.315 70 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 70 V C 0.223 176.169 176.094 -0.248 0.000 1.019 70 V CA -0.297 61.945 62.300 -0.096 0.000 0.824 70 V CB 0.809 32.601 31.823 -0.051 0.000 1.072 70 V HN 0.492 nan 8.190 nan 0.000 0.448 71 I N 3.369 123.731 120.570 -0.346 0.000 2.588 71 I HA 0.169 4.339 4.170 -0.000 0.000 0.283 71 I C 1.836 177.784 176.117 -0.282 0.000 1.119 71 I CA -0.336 60.650 61.300 -0.523 0.000 1.419 71 I CB 0.690 38.264 38.000 -0.709 0.000 1.394 71 I HN 0.584 nan 8.210 nan 0.000 0.562 72 H N 3.505 122.475 119.070 -0.166 0.000 2.394 72 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 72 H C 1.638 176.924 175.328 -0.071 0.000 1.113 72 H CA 2.073 58.065 56.048 -0.094 0.000 1.277 72 H CB -0.409 29.312 29.762 -0.068 0.000 1.370 72 H HN 0.689 nan 8.280 nan 0.000 0.506 73 T N -1.519 113.065 114.554 0.050 0.000 3.248 73 T HA 0.104 4.454 4.350 -0.000 0.000 0.271 73 T C 0.036 174.748 174.700 0.021 0.000 1.005 73 T CA -0.459 61.662 62.100 0.036 0.000 0.902 73 T CB -0.016 68.885 68.868 0.054 0.000 1.102 73 T HN -0.003 nan 8.240 nan 0.000 0.548 74 D N 1.411 121.809 120.400 -0.003 0.000 2.411 74 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 74 D C 1.041 177.362 176.300 0.035 0.000 1.156 74 D CA -0.868 53.158 54.000 0.044 0.000 0.874 74 D CB 0.835 41.676 40.800 0.068 0.000 1.034 74 D HN 0.045 nan 8.370 nan 0.000 0.502 75 L N 4.650 125.897 121.223 0.041 0.000 2.275 75 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 75 L C 1.727 178.601 176.870 0.006 0.000 1.119 75 L CA 1.265 56.117 54.840 0.020 0.000 0.790 75 L CB -0.778 41.296 42.059 0.025 0.000 0.919 75 L HN 0.494 nan 8.230 nan 0.000 0.443 76 N N -0.792 117.923 118.700 0.026 0.000 2.039 76 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 76 N C 2.115 177.544 175.510 -0.135 0.000 1.044 76 N CA 1.951 55.000 53.050 -0.002 0.000 0.847 76 N CB -0.788 37.746 38.487 0.078 0.000 1.030 76 N HN 0.531 nan 8.380 nan 0.000 0.422 77 C N 0.899 120.095 119.300 -0.174 0.000 2.429 77 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 77 C C 2.933 177.815 174.990 -0.181 0.000 1.262 77 C CA 0.291 59.085 59.018 -0.374 0.000 1.733 77 C CB -1.396 26.259 27.740 -0.141 0.000 2.010 77 C HN 0.510 nan 8.230 nan 0.000 0.483 78 L N 0.605 121.779 121.223 -0.081 0.000 2.131 78 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 78 L C 2.783 179.638 176.870 -0.024 0.000 1.092 78 L CA 1.705 56.517 54.840 -0.045 0.000 0.759 78 L CB -0.694 41.350 42.059 -0.025 0.000 0.903 78 L HN 0.348 nan 8.230 nan 0.000 0.435 79 S N -0.538 115.149 115.700 -0.023 0.000 2.383 79 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 79 S C 2.046 176.687 174.600 0.068 0.000 1.026 79 S CA 0.959 59.169 58.200 0.016 0.000 0.981 79 S CB -0.093 63.107 63.200 0.000 0.000 0.818 79 S HN 0.155 nan 8.310 nan 0.000 0.472 80 V N 1.508 121.441 119.914 0.032 0.000 2.295 80 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 80 V C 2.305 178.539 176.094 0.234 0.000 1.049 80 V CA 1.427 63.831 62.300 0.172 0.000 1.024 80 V CB -0.704 31.130 31.823 0.017 0.000 0.648 80 V HN 0.334 nan 8.190 nan 0.000 0.447 81 V N -0.261 119.706 119.914 0.087 0.000 2.295 81 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 81 V C 2.500 178.609 176.094 0.025 0.000 1.049 81 V CA 2.189 64.520 62.300 0.052 0.000 1.024 81 V CB -0.726 31.087 31.823 -0.018 0.000 0.648 81 V HN 0.546 nan 8.190 nan 0.000 0.447 82 Q N -0.612 119.203 119.800 0.024 0.000 2.084 82 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 82 Q C 2.244 178.258 176.000 0.025 0.000 0.978 82 Q CA 2.260 58.064 55.803 0.002 0.000 0.844 82 Q CB -0.398 28.347 28.738 0.012 0.000 0.898 82 Q HN 0.732 nan 8.270 nan 0.000 0.426 83 Y N 0.620 120.896 120.300 -0.040 0.000 2.145 83 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 83 Y C 2.218 178.013 175.900 -0.175 0.000 1.145 83 Y CA 2.039 60.095 58.100 -0.075 0.000 1.148 83 Y CB -0.572 37.883 38.460 -0.008 0.000 0.981 83 Y HN 0.196 nan 8.280 nan 0.000 0.507 84 A N -0.841 121.922 122.820 -0.096 0.000 1.877 84 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 84 A C 2.326 179.774 177.584 -0.226 0.000 1.186 84 A CA 2.189 54.072 52.037 -0.256 0.000 0.620 84 A CB -1.278 17.719 19.000 -0.004 0.000 0.822 84 A HN 0.329 nan 8.150 nan 0.000 0.443 85 V N 0.360 120.182 119.914 -0.153 0.000 2.283 85 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 85 V C 2.080 178.068 176.094 -0.177 0.000 1.039 85 V CA 2.201 64.404 62.300 -0.162 0.000 1.016 85 V CB -0.755 30.971 31.823 -0.161 0.000 0.650 85 V HN 0.481 nan 8.190 nan 0.000 0.449 86 D N -0.278 120.021 120.400 -0.169 0.000 2.162 86 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 86 D C 1.999 178.178 176.300 -0.202 0.000 0.967 86 D CA 1.014 54.920 54.000 -0.157 0.000 0.840 86 D CB 0.043 40.775 40.800 -0.114 0.000 0.972 86 D HN 0.338 nan 8.370 nan 0.000 0.482 87 V N 0.415 120.141 119.914 -0.315 0.000 2.521 87 V HA 0.016 4.136 4.120 -0.000 0.000 0.239 87 V C 2.364 178.202 176.094 -0.427 0.000 1.053 87 V CA 0.566 62.623 62.300 -0.406 0.000 1.073 87 V CB -0.216 31.216 31.823 -0.652 0.000 0.746 87 V HN 0.092 nan 8.190 nan 0.000 0.476 88 L N -0.288 120.610 121.223 -0.542 0.000 2.341 88 L HA 0.109 4.449 4.340 -0.000 0.000 0.214 88 L C 0.711 177.422 176.870 -0.265 0.000 1.115 88 L CA 0.552 55.144 54.840 -0.415 0.000 0.820 88 L CB -0.569 41.182 42.059 -0.514 0.000 0.944 88 L HN 0.445 nan 8.230 nan 0.000 0.452 89 E N 0.304 120.356 120.200 -0.246 0.000 2.320 89 E HA -0.171 4.179 4.350 -0.000 0.000 0.234 89 E C 0.071 176.574 176.600 -0.162 0.000 1.183 89 E CA 0.217 56.510 56.400 -0.179 0.000 0.713 89 E CB -1.885 27.727 29.700 -0.147 0.000 1.226 89 E HN 0.408 nan 8.360 nan 0.000 0.382 90 V N -2.235 117.582 119.914 -0.162 0.000 2.999 90 V HA -0.019 4.101 4.120 -0.000 0.000 0.307 90 V C 1.229 177.227 176.094 -0.161 0.000 1.084 90 V CA 0.425 62.644 62.300 -0.136 0.000 1.155 90 V CB 1.139 32.924 31.823 -0.062 0.000 0.975 90 V HN 0.290 nan 8.190 nan 0.000 0.490 91 E N 0.435 120.501 120.200 -0.223 0.000 2.431 91 E HA 0.195 4.545 4.350 -0.000 0.000 0.200 91 E C -0.170 176.135 176.600 -0.490 0.000 0.995 91 E CA 0.206 56.406 56.400 -0.333 0.000 0.915 91 E CB 0.268 29.747 29.700 -0.367 0.000 0.930 91 E HN 0.822 nan 8.360 nan 0.000 0.496 92 H N -0.249 118.766 119.070 -0.092 0.000 2.771 92 H HA 0.416 4.972 4.556 -0.000 0.000 0.361 92 H C -0.773 174.639 175.328 0.140 0.000 1.108 92 H CA -0.541 55.564 56.048 0.094 0.000 1.201 92 H CB 1.784 31.666 29.762 0.200 0.000 1.681 92 H HN -0.071 nan 8.280 nan 0.000 0.534 93 I N 4.396 125.110 120.570 0.241 0.000 2.406 93 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 93 I C -0.184 175.964 176.117 0.052 0.000 0.999 93 I CA -0.475 60.903 61.300 0.129 0.000 1.124 93 I CB 1.766 39.788 38.000 0.037 0.000 1.289 93 I HN 0.294 nan 8.210 nan 0.000 0.441 94 I N 7.152 127.658 120.570 -0.107 0.000 2.389 94 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 94 I C -0.398 175.386 176.117 -0.555 0.000 0.999 94 I CA -0.463 60.546 61.300 -0.485 0.000 1.129 94 I CB 1.721 39.192 38.000 -0.881 0.000 1.288 94 I HN 0.371 nan 8.210 nan 0.000 0.444 95 I N 5.995 126.311 120.570 -0.424 0.000 2.312 95 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 95 I C -0.494 175.429 176.117 -0.323 0.000 1.008 95 I CA -0.338 60.783 61.300 -0.299 0.000 1.226 95 I CB 1.460 39.391 38.000 -0.115 0.000 1.371 95 I HN 0.572 nan 8.210 nan 0.000 0.468 96 C N 6.181 125.266 119.300 -0.358 0.000 2.340 96 C HA 0.814 5.274 4.460 -0.000 0.000 0.323 96 C C 0.681 175.722 174.990 0.085 0.000 1.260 96 C CA -0.175 58.770 59.018 -0.121 0.000 1.464 96 C CB -0.068 27.551 27.740 -0.201 0.000 2.156 96 C HN 0.937 nan 8.230 nan 0.000 0.476 97 G N 3.155 111.992 108.800 0.061 0.000 2.613 97 G HA2 0.753 4.713 3.960 -0.000 0.000 0.303 97 G HA3 0.753 4.713 3.960 -0.000 0.000 0.303 97 G C -1.173 173.679 174.900 -0.080 0.000 1.312 97 G CA -0.411 44.702 45.100 0.022 0.000 1.036 97 G HN 1.066 nan 8.290 nan 0.000 0.513 98 H N -2.997 115.836 119.070 -0.394 0.000 3.038 98 H HA 0.497 5.053 4.556 -0.000 0.000 0.362 98 H C -1.665 173.373 175.328 -0.484 0.000 1.167 98 H CA -1.133 54.499 56.048 -0.693 0.000 1.197 98 H CB 0.769 29.979 29.762 -0.920 0.000 1.840 98 H HN 0.459 nan 8.280 nan 0.000 0.540 99 Y N 1.695 121.854 120.300 -0.234 0.000 2.511 99 Y HA 0.298 4.848 4.550 0.000 0.000 0.332 99 Y C 1.757 177.539 175.900 -0.197 0.000 1.177 99 Y CA 1.266 59.262 58.100 -0.173 0.000 1.422 99 Y CB 0.889 39.322 38.460 -0.046 0.000 1.271 99 Y HN 1.180 nan 8.280 nan 0.000 0.550 100 G N 0.801 109.571 108.800 -0.050 0.000 2.143 100 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.249 100 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.249 100 G C 0.170 174.967 174.900 -0.172 0.000 0.981 100 G CA -0.372 44.691 45.100 -0.062 0.000 0.665 100 G HN 0.922 nan 8.290 nan 0.000 0.528 101 C N 1.556 120.589 119.300 -0.446 0.000 2.523 101 C HA 0.473 4.933 4.460 -0.000 0.000 0.406 101 C C 2.377 177.282 174.990 -0.141 0.000 1.449 101 C CA 1.025 59.752 59.018 -0.486 0.000 1.588 101 C CB -0.291 27.104 27.740 -0.574 0.000 2.514 101 C HN 1.064 nan 8.230 nan 0.000 0.606 102 G N 4.575 113.362 108.800 -0.022 0.000 2.432 102 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.219 102 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.219 102 G C 1.545 176.439 174.900 -0.010 0.000 1.135 102 G CA 1.001 46.099 45.100 -0.004 0.000 0.767 102 G HN 1.078 nan 8.290 nan 0.000 0.550 103 G N 0.432 109.238 108.800 0.009 0.000 2.404 103 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 103 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 103 G C 1.776 176.670 174.900 -0.009 0.000 1.174 103 G CA 1.148 46.267 45.100 0.032 0.000 0.780 103 G HN 0.300 nan 8.290 nan 0.000 0.537 104 V N 0.557 120.441 119.914 -0.051 0.000 2.295 104 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 104 V C 2.778 178.797 176.094 -0.125 0.000 1.049 104 V CA 2.379 64.625 62.300 -0.090 0.000 1.024 104 V CB -0.552 31.201 31.823 -0.117 0.000 0.648 104 V HN 0.493 nan 8.190 nan 0.000 0.447 105 Q N -0.263 119.471 119.800 -0.111 0.000 2.050 105 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 105 Q C 2.273 178.204 176.000 -0.115 0.000 0.980 105 Q CA 1.937 57.669 55.803 -0.118 0.000 0.840 105 Q CB -0.309 28.379 28.738 -0.083 0.000 0.898 105 Q HN 0.636 nan 8.270 nan 0.000 0.424 106 A N 0.564 123.340 122.820 -0.072 0.000 1.978 106 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 106 A C 2.210 179.752 177.584 -0.071 0.000 1.170 106 A CA 1.615 53.621 52.037 -0.052 0.000 0.636 106 A CB -0.828 18.164 19.000 -0.014 0.000 0.810 106 A HN 0.549 nan 8.150 nan 0.000 0.448 107 A N -0.793 121.972 122.820 -0.092 0.000 1.969 107 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 107 A C 2.154 179.604 177.584 -0.225 0.000 1.169 107 A CA 1.695 53.664 52.037 -0.114 0.000 0.635 107 A CB -0.535 18.401 19.000 -0.106 0.000 0.810 107 A HN 0.357 nan 8.150 nan 0.000 0.445 108 V N -0.289 119.419 119.914 -0.343 0.000 2.379 108 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 108 V C 2.234 178.124 176.094 -0.340 0.000 1.035 108 V CA 1.819 63.757 62.300 -0.603 0.000 1.035 108 V CB -0.707 30.718 31.823 -0.664 0.000 0.673 108 V HN 0.597 nan 8.190 nan 0.000 0.457 109 E N 0.098 120.183 120.200 -0.191 0.000 2.204 109 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 109 E C 0.806 177.383 176.600 -0.038 0.000 0.989 109 E CA 0.572 56.918 56.400 -0.091 0.000 0.824 109 E CB -0.173 29.488 29.700 -0.065 0.000 0.756 109 E HN 0.673 nan 8.360 nan 0.000 0.477 110 N N 1.210 119.886 118.700 -0.039 0.000 2.738 110 N HA -0.104 4.636 4.740 -0.000 0.000 0.249 110 N C -2.399 173.121 175.510 0.017 0.000 1.047 110 N CA -0.434 52.620 53.050 0.007 0.000 0.707 110 N CB -0.241 38.277 38.487 0.053 0.000 0.937 110 N HN 0.131 nan 8.380 nan 0.000 0.545 111 P HA 0.093 nan 4.420 nan 0.000 0.274 111 P C -0.773 176.537 177.300 0.018 0.000 1.246 111 P CA 0.168 63.275 63.100 0.011 0.000 0.795 111 P CB 0.525 32.227 31.700 0.003 0.000 1.006 112 E N 0.877 121.088 120.200 0.018 0.000 1.941 112 E HA 0.148 4.498 4.350 -0.000 0.000 0.275 112 E C 0.485 177.095 176.600 0.017 0.000 1.113 112 E CA -0.107 56.306 56.400 0.021 0.000 0.878 112 E CB 0.050 29.762 29.700 0.020 0.000 1.070 112 E HN 0.365 nan 8.360 nan 0.000 0.399 113 L N 1.877 123.111 121.223 0.020 0.000 2.590 113 L HA 0.285 4.625 4.340 -0.000 0.000 0.227 113 L C 1.114 177.994 176.870 0.017 0.000 1.099 113 L CA 0.096 54.945 54.840 0.016 0.000 0.872 113 L CB 0.048 42.118 42.059 0.017 0.000 1.088 113 L HN 0.731 nan 8.230 nan 0.000 0.479 114 G N 0.406 109.220 108.800 0.022 0.000 2.418 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.206 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.206 114 G C 0.111 175.030 174.900 0.032 0.000 1.202 114 G CA -0.115 44.999 45.100 0.022 0.000 1.061 114 G HN -0.075 nan 8.290 nan 0.000 0.563 115 L N 0.321 121.561 121.223 0.029 0.000 2.089 115 L HA -0.027 4.313 4.340 -0.000 0.000 0.213 115 L C 2.701 179.610 176.870 0.065 0.000 1.079 115 L CA 3.169 58.034 54.840 0.041 0.000 0.758 115 L CB -0.604 41.471 42.059 0.027 0.000 0.891 115 L HN 0.861 nan 8.230 nan 0.000 0.433 116 I N -0.131 120.469 120.570 0.050 0.000 2.423 116 I HA -0.322 3.848 4.170 -0.000 0.000 0.254 116 I C 2.000 178.201 176.117 0.139 0.000 1.151 116 I CA 1.574 62.922 61.300 0.080 0.000 1.421 116 I CB -0.632 37.386 38.000 0.031 0.000 1.079 116 I HN 0.433 nan 8.210 nan 0.000 0.431 117 N N 0.544 119.300 118.700 0.094 0.000 2.272 117 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 117 N C 1.520 177.088 175.510 0.095 0.000 1.014 117 N CA 1.304 54.405 53.050 0.085 0.000 0.870 117 N CB -0.227 38.294 38.487 0.056 0.000 0.975 117 N HN 0.468 nan 8.380 nan 0.000 0.433 118 N N 0.030 118.799 118.700 0.115 0.000 2.142 118 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 118 N C 1.363 176.960 175.510 0.146 0.000 1.023 118 N CA 0.722 53.831 53.050 0.100 0.000 0.852 118 N CB -0.343 38.211 38.487 0.111 0.000 0.998 118 N HN 0.480 nan 8.380 nan 0.000 0.424 119 W N 2.377 123.705 121.300 0.047 0.000 2.358 119 W HA -0.035 4.625 4.660 -0.000 0.000 0.303 119 W C 1.505 178.089 176.519 0.109 0.000 1.208 119 W CA 0.680 58.093 57.345 0.114 0.000 1.274 119 W CB -0.192 29.316 29.460 0.080 0.000 1.138 119 W HN 0.005 nan 8.180 nan 0.000 0.515 120 L N 0.691 122.063 121.223 0.247 0.000 2.362 120 L HA -0.205 4.135 4.340 -0.000 0.000 0.219 120 L C 2.396 179.258 176.870 -0.013 0.000 1.134 120 L CA 0.434 55.341 54.840 0.111 0.000 0.807 120 L CB -0.805 41.319 42.059 0.108 0.000 0.927 120 L HN -0.037 nan 8.230 nan 0.000 0.447 121 L N -0.969 120.214 121.223 -0.067 0.000 2.265 121 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 121 L C 2.596 179.334 176.870 -0.219 0.000 1.117 121 L CA 0.702 55.454 54.840 -0.146 0.000 0.782 121 L CB -0.696 41.262 42.059 -0.168 0.000 0.914 121 L HN 0.388 nan 8.230 nan 0.000 0.441 122 H N -0.288 118.685 119.070 -0.161 0.000 2.423 122 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 122 H C 2.330 177.560 175.328 -0.163 0.000 1.075 122 H CA 1.413 57.344 56.048 -0.196 0.000 1.342 122 H CB 0.187 29.754 29.762 -0.325 0.000 1.395 122 H HN 0.397 nan 8.280 nan 0.000 0.530 123 I N 0.247 120.795 120.570 -0.037 0.000 2.406 123 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 123 I C 2.508 178.574 176.117 -0.084 0.000 1.122 123 I CA 0.656 61.931 61.300 -0.043 0.000 1.431 123 I CB -0.093 37.884 38.000 -0.038 0.000 1.087 123 I HN 0.060 nan 8.210 nan 0.000 0.424 124 R N 0.770 121.169 120.500 -0.167 0.000 2.120 124 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 124 R C 1.755 177.619 176.300 -0.728 0.000 1.123 124 R CA 1.363 57.248 56.100 -0.359 0.000 0.975 124 R CB -0.330 29.762 30.300 -0.347 0.000 0.866 124 R HN 0.346 nan 8.270 nan 0.000 0.446 125 D N 0.722 120.881 120.400 -0.402 0.000 2.144 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 125 D C 1.852 178.094 176.300 -0.098 0.000 0.984 125 D CA 1.128 54.989 54.000 -0.232 0.000 0.834 125 D CB -0.083 40.683 40.800 -0.056 0.000 0.955 125 D HN 0.253 nan 8.370 nan 0.000 0.465 126 I N -0.372 120.183 120.570 -0.025 0.000 2.252 126 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 126 I C 2.321 178.562 176.117 0.208 0.000 1.102 126 I CA 0.527 61.894 61.300 0.113 0.000 1.385 126 I CB -0.152 37.933 38.000 0.143 0.000 1.064 126 I HN 0.103 nan 8.210 nan 0.000 0.414 127 W N 1.888 123.138 121.300 -0.083 0.000 2.358 127 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 127 W C 2.099 178.707 176.519 0.147 0.000 1.208 127 W CA 1.324 58.668 57.345 -0.003 0.000 1.274 127 W CB -0.509 28.892 29.460 -0.098 0.000 1.138 127 W HN 0.033 nan 8.180 nan 0.000 0.515 128 F N 1.027 120.948 119.950 -0.048 0.000 2.146 128 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 128 F C 2.470 178.167 175.800 -0.172 0.000 1.096 128 F CA 1.601 59.461 58.000 -0.232 0.000 1.275 128 F CB -1.712 37.202 39.000 -0.143 0.000 1.008 128 F HN -0.094 nan 8.300 nan 0.000 0.480 129 K N -0.460 119.976 120.400 0.060 0.000 2.074 129 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 129 K C 1.018 177.437 176.600 -0.302 0.000 1.048 129 K CA 1.684 57.878 56.287 -0.155 0.000 0.926 129 K CB -0.214 32.132 32.500 -0.257 0.000 0.713 129 K HN 0.291 nan 8.250 nan 0.000 0.444 130 H N -0.004 119.103 119.070 0.062 0.000 2.503 130 H HA 0.188 4.744 4.556 -0.000 0.000 0.296 130 H C 1.240 176.581 175.328 0.022 0.000 1.097 130 H CA -0.104 55.970 56.048 0.044 0.000 1.055 130 H CB 0.737 30.538 29.762 0.065 0.000 1.580 130 H HN 0.174 nan 8.280 nan 0.000 0.546 131 S N 0.521 116.235 115.700 0.023 0.000 2.359 131 S HA -0.179 4.290 4.470 -0.000 0.000 0.223 131 S C 2.289 176.887 174.600 -0.003 0.000 1.039 131 S CA 1.594 59.761 58.200 -0.054 0.000 1.042 131 S CB 0.101 63.211 63.200 -0.151 0.000 0.915 131 S HN 0.422 nan 8.310 nan 0.000 0.439 132 S N 1.603 117.302 115.700 -0.001 0.000 2.359 132 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 132 S C 1.845 176.464 174.600 0.032 0.000 1.035 132 S CA 1.241 59.445 58.200 0.007 0.000 1.018 132 S CB -0.579 62.620 63.200 -0.000 0.000 0.876 132 S HN 0.464 nan 8.310 nan 0.000 0.448 133 L N 1.322 122.582 121.223 0.061 0.000 2.012 133 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 133 L C 2.063 178.968 176.870 0.059 0.000 1.073 133 L CA 1.478 56.354 54.840 0.060 0.000 0.748 133 L CB -0.285 41.826 42.059 0.087 0.000 0.891 133 L HN 0.298 nan 8.230 nan 0.000 0.431 134 L N -0.415 120.863 121.223 0.092 0.000 2.093 134 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 134 L C 2.466 179.386 176.870 0.083 0.000 1.085 134 L CA 1.106 56.010 54.840 0.106 0.000 0.755 134 L CB -1.056 41.116 42.059 0.189 0.000 0.904 134 L HN 0.423 nan 8.230 nan 0.000 0.435 135 G N -1.063 107.775 108.800 0.063 0.000 2.776 135 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 135 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 135 G C 1.282 176.200 174.900 0.031 0.000 1.145 135 G CA 0.079 45.206 45.100 0.045 0.000 0.791 135 G HN 0.401 nan 8.290 nan 0.000 0.530 136 E N -0.688 119.529 120.200 0.028 0.000 2.463 136 E HA 0.285 4.635 4.350 -0.000 0.000 0.193 136 E C 0.570 177.179 176.600 0.015 0.000 1.041 136 E CA -0.228 56.182 56.400 0.017 0.000 0.879 136 E CB 0.079 29.786 29.700 0.012 0.000 0.997 136 E HN 0.318 nan 8.360 nan 0.000 0.478 137 M N 1.119 120.732 119.600 0.022 0.000 2.644 137 M HA 0.402 4.881 4.480 -0.000 0.000 0.304 137 M C -2.448 173.863 176.300 0.017 0.000 1.215 137 M CA -2.503 52.807 55.300 0.015 0.000 0.871 137 M CB 2.108 34.717 32.600 0.015 0.000 1.740 137 M HN -0.183 nan 8.290 nan 0.000 0.464 138 P HA -0.099 nan 4.420 nan 0.000 0.266 138 P C -0.260 177.047 177.300 0.012 0.000 1.195 138 P CA 0.241 63.345 63.100 0.006 0.000 0.768 138 P CB 0.633 32.329 31.700 -0.006 0.000 0.838 139 Q N 2.898 122.708 119.800 0.017 0.000 2.077 139 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 139 Q C 1.749 177.756 176.000 0.011 0.000 0.989 139 Q CA 2.113 57.931 55.803 0.024 0.000 0.853 139 Q CB -0.362 28.391 28.738 0.024 0.000 0.907 139 Q HN 0.629 nan 8.270 nan 0.000 0.418 140 E N -0.366 119.832 120.200 -0.004 0.000 2.333 140 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 140 E C 1.377 177.959 176.600 -0.029 0.000 1.007 140 E CA 0.574 56.962 56.400 -0.019 0.000 0.845 140 E CB 0.157 29.840 29.700 -0.028 0.000 0.766 140 E HN 0.274 nan 8.360 nan 0.000 0.507 141 R N -0.762 119.726 120.500 -0.021 0.000 2.362 141 R HA 0.192 4.532 4.340 -0.000 0.000 0.227 141 R C 1.982 178.281 176.300 -0.001 0.000 0.905 141 R CA -0.198 55.886 56.100 -0.027 0.000 1.067 141 R CB 0.308 30.589 30.300 -0.032 0.000 1.078 141 R HN 0.031 nan 8.270 nan 0.000 0.516 142 R N 0.391 120.902 120.500 0.018 0.000 2.081 142 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 142 R C 1.942 178.261 176.300 0.032 0.000 1.131 142 R CA 1.072 57.201 56.100 0.047 0.000 0.960 142 R CB -0.258 30.092 30.300 0.083 0.000 0.856 142 R HN 0.041 nan 8.270 nan 0.000 0.436 143 L N 1.274 122.496 121.223 -0.002 0.000 2.056 143 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 143 L C 1.253 178.131 176.870 0.012 0.000 1.078 143 L CA 1.893 56.716 54.840 -0.029 0.000 0.749 143 L CB -0.389 41.640 42.059 -0.051 0.000 0.901 143 L HN 0.042 nan 8.230 nan 0.000 0.433 144 D N -1.414 119.011 120.400 0.041 0.000 2.144 144 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 144 D C 2.066 178.463 176.300 0.162 0.000 0.978 144 D CA 1.585 55.674 54.000 0.148 0.000 0.833 144 D CB -0.084 40.727 40.800 0.018 0.000 0.961 144 D HN 0.324 nan 8.370 nan 0.000 0.470 145 T N 0.887 115.488 114.554 0.078 0.000 2.821 145 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 145 T C 1.841 176.568 174.700 0.045 0.000 1.046 145 T CA 0.400 62.537 62.100 0.061 0.000 1.139 145 T CB -0.220 68.670 68.868 0.036 0.000 0.871 145 T HN 0.045 nan 8.240 nan 0.000 0.454 146 L N 1.102 122.351 121.223 0.044 0.000 2.083 146 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 146 L C 2.629 179.502 176.870 0.005 0.000 1.083 146 L CA 1.368 56.229 54.840 0.035 0.000 0.752 146 L CB -1.120 40.942 42.059 0.005 0.000 0.899 146 L HN 0.402 nan 8.230 nan 0.000 0.433 147 C N 0.010 119.306 119.300 -0.006 0.000 2.413 147 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 147 C C 2.586 177.542 174.990 -0.057 0.000 1.248 147 C CA 1.450 60.432 59.018 -0.060 0.000 1.742 147 C CB -0.856 26.826 27.740 -0.098 0.000 2.017 147 C HN 0.679 nan 8.230 nan 0.000 0.481 148 E N 0.179 120.380 120.200 0.001 0.000 2.072 148 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 148 E C 2.169 178.767 176.600 -0.004 0.000 0.982 148 E CA 1.109 57.515 56.400 0.010 0.000 0.803 148 E CB -0.262 29.479 29.700 0.068 0.000 0.755 148 E HN 0.645 nan 8.360 nan 0.000 0.453 149 L N 1.427 122.634 121.223 -0.028 0.000 2.079 149 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 149 L C 2.435 179.315 176.870 0.017 0.000 1.081 149 L CA 1.050 55.848 54.840 -0.069 0.000 0.752 149 L CB -0.444 41.530 42.059 -0.141 0.000 0.896 149 L HN 0.176 nan 8.230 nan 0.000 0.433 150 N N -0.021 118.694 118.700 0.025 0.000 2.069 150 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 150 N C 1.709 177.244 175.510 0.042 0.000 1.031 150 N CA 1.596 54.668 53.050 0.036 0.000 0.852 150 N CB -0.218 38.273 38.487 0.006 0.000 1.018 150 N HN 0.030 nan 8.380 nan 0.000 0.423 151 V N 0.984 120.914 119.914 0.027 0.000 2.287 151 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 151 V C 2.378 178.521 176.094 0.083 0.000 1.053 151 V CA 1.948 64.271 62.300 0.039 0.000 1.027 151 V CB -0.540 31.300 31.823 0.029 0.000 0.646 151 V HN 0.402 nan 8.190 nan 0.000 0.447 152 M N -0.828 118.833 119.600 0.102 0.000 2.108 152 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 152 M C 2.250 178.707 176.300 0.262 0.000 1.066 152 M CA 1.667 57.073 55.300 0.177 0.000 1.107 152 M CB -0.556 32.123 32.600 0.132 0.000 1.356 152 M HN 0.299 nan 8.290 nan 0.000 0.406 153 E N 0.235 120.570 120.200 0.224 0.000 2.150 153 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 153 E C 2.136 178.835 176.600 0.165 0.000 0.985 153 E CA 0.986 57.527 56.400 0.234 0.000 0.814 153 E CB -0.261 29.557 29.700 0.197 0.000 0.752 153 E HN 0.537 nan 8.360 nan 0.000 0.466 154 Q N 0.287 120.147 119.800 0.100 0.000 2.172 154 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 154 Q C 2.456 178.501 176.000 0.076 0.000 0.964 154 Q CA 0.518 56.348 55.803 0.045 0.000 0.855 154 Q CB -0.579 28.169 28.738 0.016 0.000 0.918 154 Q HN 0.155 nan 8.270 nan 0.000 0.444 155 V N 0.458 120.443 119.914 0.119 0.000 2.343 155 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 155 V C 2.060 178.268 176.094 0.190 0.000 1.051 155 V CA 1.665 64.044 62.300 0.132 0.000 1.036 155 V CB -0.688 31.231 31.823 0.161 0.000 0.654 155 V HN 0.241 nan 8.190 nan 0.000 0.451 156 Y N 1.752 122.096 120.300 0.073 0.000 2.145 156 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 156 Y C 2.523 178.510 175.900 0.145 0.000 1.145 156 Y CA 1.817 59.946 58.100 0.047 0.000 1.148 156 Y CB -0.422 37.912 38.460 -0.210 0.000 0.981 156 Y HN 0.318 nan 8.280 nan 0.000 0.507 157 N N 0.127 118.914 118.700 0.145 0.000 2.084 157 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 157 N C 1.886 177.428 175.510 0.053 0.000 1.030 157 N CA 1.461 54.565 53.050 0.089 0.000 0.849 157 N CB -0.915 37.543 38.487 -0.048 0.000 1.012 157 N HN 0.385 nan 8.380 nan 0.000 0.423 158 L N 0.956 122.187 121.223 0.013 0.000 2.046 158 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 158 L C 2.010 178.814 176.870 -0.109 0.000 1.077 158 L CA 1.825 56.639 54.840 -0.043 0.000 0.747 158 L CB -1.161 40.872 42.059 -0.043 0.000 0.896 158 L HN 0.183 nan 8.230 nan 0.000 0.432 159 G N -2.215 106.538 108.800 -0.079 0.000 2.448 159 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.219 159 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.219 159 G C 1.118 175.855 174.900 -0.272 0.000 1.127 159 G CA 0.990 46.004 45.100 -0.143 0.000 0.766 159 G HN 0.610 nan 8.290 nan 0.000 0.552 160 H N 0.177 119.146 119.070 -0.169 0.000 2.539 160 H HA 0.237 4.792 4.556 -0.000 0.000 0.269 160 H C 1.698 176.947 175.328 -0.131 0.000 0.980 160 H CA 0.224 56.168 56.048 -0.174 0.000 1.152 160 H CB 0.305 29.904 29.762 -0.271 0.000 1.407 160 H HN 0.374 nan 8.280 nan 0.000 0.564 161 S N -0.031 115.642 115.700 -0.046 0.000 2.576 161 S HA -0.065 4.405 4.470 -0.000 0.000 0.272 161 S C 1.883 176.426 174.600 -0.094 0.000 1.352 161 S CA 0.057 58.224 58.200 -0.055 0.000 1.021 161 S CB 1.262 64.420 63.200 -0.071 0.000 0.887 161 S HN 0.464 nan 8.310 nan 0.000 0.542 162 T N 0.212 114.722 114.554 -0.073 0.000 2.881 162 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 162 T C 1.689 176.324 174.700 -0.108 0.000 1.068 162 T CA 1.217 63.271 62.100 -0.075 0.000 1.131 162 T CB -0.852 67.984 68.868 -0.053 0.000 0.871 162 T HN 0.614 nan 8.240 nan 0.000 0.479 163 I N 0.531 121.028 120.570 -0.123 0.000 2.142 163 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 163 I C 2.783 178.751 176.117 -0.250 0.000 1.078 163 I CA 1.300 62.508 61.300 -0.152 0.000 1.343 163 I CB -0.429 37.491 38.000 -0.134 0.000 1.046 163 I HN 0.169 nan 8.210 nan 0.000 0.405 164 M N -0.150 119.240 119.600 -0.350 0.000 2.200 164 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 164 M C 2.350 178.292 176.300 -0.596 0.000 1.066 164 M CA 1.550 56.455 55.300 -0.659 0.000 1.127 164 M CB -1.132 30.959 32.600 -0.848 0.000 1.379 164 M HN 0.258 nan 8.290 nan 0.000 0.420 165 Q N 0.135 119.758 119.800 -0.295 0.000 2.084 165 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 165 Q C 2.236 178.210 176.000 -0.043 0.000 0.978 165 Q CA 2.150 57.902 55.803 -0.085 0.000 0.844 165 Q CB -0.703 28.002 28.738 -0.054 0.000 0.898 165 Q HN 0.683 nan 8.270 nan 0.000 0.426 166 S N 0.399 116.045 115.700 -0.090 0.000 2.387 166 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 166 S C 2.164 176.728 174.600 -0.059 0.000 1.026 166 S CA 0.933 59.098 58.200 -0.058 0.000 0.972 166 S CB -0.248 62.913 63.200 -0.065 0.000 0.814 166 S HN 0.346 nan 8.310 nan 0.000 0.477 167 A N 1.470 124.207 122.820 -0.138 0.000 1.877 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 167 A C 2.041 179.623 177.584 -0.003 0.000 1.186 167 A CA 1.367 53.322 52.037 -0.137 0.000 0.620 167 A CB -1.238 17.594 19.000 -0.279 0.000 0.822 167 A HN 0.724 nan 8.150 nan 0.000 0.443 168 W N 0.226 121.482 121.300 -0.073 0.000 2.402 168 W HA -0.042 4.618 4.660 -0.000 0.000 0.286 168 W C 2.245 178.728 176.519 -0.060 0.000 1.221 168 W CA 1.157 58.459 57.345 -0.071 0.000 1.257 168 W CB -0.646 28.765 29.460 -0.081 0.000 1.120 168 W HN 0.457 nan 8.180 nan 0.000 0.551 169 K N 1.301 121.802 120.400 0.168 0.000 2.057 169 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 169 K C 1.957 178.585 176.600 0.048 0.000 1.049 169 K CA 1.766 58.103 56.287 0.082 0.000 0.931 169 K CB -0.183 32.345 32.500 0.046 0.000 0.714 169 K HN 0.121 nan 8.250 nan 0.000 0.440 170 R N -0.662 119.859 120.500 0.035 0.000 2.319 170 R HA 0.117 4.457 4.340 -0.000 0.000 0.204 170 R C 0.701 177.013 176.300 0.020 0.000 0.954 170 R CA 0.672 56.781 56.100 0.014 0.000 1.066 170 R CB -0.067 30.230 30.300 -0.005 0.000 0.991 170 R HN 0.262 nan 8.270 nan 0.000 0.486 171 G N 0.951 109.779 108.800 0.046 0.000 2.147 171 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.244 171 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.244 171 G C -0.234 174.692 174.900 0.043 0.000 1.005 171 G CA 0.370 45.495 45.100 0.041 0.000 0.713 171 G HN 0.581 nan 8.290 nan 0.000 0.515 172 Q N 0.011 119.846 119.800 0.058 0.000 2.340 172 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 172 Q C 0.020 176.066 176.000 0.076 0.000 0.957 172 Q CA -0.434 55.387 55.803 0.031 0.000 0.882 172 Q CB 0.398 29.126 28.738 -0.015 0.000 1.235 172 Q HN 0.061 nan 8.270 nan 0.000 0.439 173 K N 3.284 123.696 120.400 0.019 0.000 2.250 173 K HA 0.303 4.623 4.320 -0.000 0.000 0.285 173 K C -1.315 175.273 176.600 -0.020 0.000 1.097 173 K CA -0.198 56.096 56.287 0.012 0.000 0.913 173 K CB 0.675 33.154 32.500 -0.034 0.000 1.179 173 K HN 0.345 nan 8.250 nan 0.000 0.462 174 V N 2.268 122.228 119.914 0.076 0.000 2.668 174 V HA 0.301 4.421 4.120 -0.000 0.000 0.304 174 V C -0.297 175.887 176.094 0.149 0.000 1.071 174 V CA -0.866 61.442 62.300 0.013 0.000 0.894 174 V CB 2.220 34.005 31.823 -0.062 0.000 1.008 174 V HN 0.602 nan 8.190 nan 0.000 0.425 175 T N 5.728 120.273 114.554 -0.014 0.000 2.823 175 T HA 0.724 5.074 4.350 -0.000 0.000 0.279 175 T C -0.325 174.344 174.700 -0.052 0.000 0.998 175 T CA -0.283 61.825 62.100 0.013 0.000 0.994 175 T CB 1.450 70.320 68.868 0.002 0.000 0.960 175 T HN 0.425 nan 8.240 nan 0.000 0.448 176 I N 3.333 123.842 120.570 -0.101 0.000 2.412 176 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 176 I C 0.005 175.907 176.117 -0.360 0.000 0.987 176 I CA -0.934 60.293 61.300 -0.122 0.000 1.180 176 I CB 1.147 39.170 38.000 0.038 0.000 1.340 176 I HN 0.512 nan 8.210 nan 0.000 0.455 177 H N 3.541 122.563 119.070 -0.081 0.000 2.690 177 H HA 0.502 5.058 4.556 -0.000 0.000 0.368 177 H C -0.274 174.903 175.328 -0.251 0.000 1.150 177 H CA -0.836 55.107 56.048 -0.176 0.000 1.174 177 H CB 2.444 31.917 29.762 -0.483 0.000 1.684 177 H HN 0.768 nan 8.280 nan 0.000 0.538 178 G N 1.900 110.736 108.800 0.059 0.000 2.588 178 G HA2 0.357 4.317 3.960 -0.000 0.000 0.312 178 G HA3 0.357 4.317 3.960 -0.000 0.000 0.312 178 G C -1.335 173.756 174.900 0.319 0.000 1.257 178 G CA -0.369 44.785 45.100 0.090 0.000 0.994 178 G HN 0.315 nan 8.290 nan 0.000 0.498 179 W N 0.714 122.014 121.300 0.000 0.000 2.894 179 W HA 0.861 5.521 4.660 -0.000 0.000 0.345 179 W C 0.072 176.587 176.519 -0.007 0.000 1.152 179 W CA -1.619 55.731 57.345 0.009 0.000 1.089 179 W CB 2.305 31.758 29.460 -0.013 0.000 1.454 179 W HN 0.797 nan 8.180 nan 0.000 0.589 180 A N 1.147 124.124 122.820 0.262 0.000 2.589 180 A HA 0.784 5.103 4.320 -0.000 0.000 0.296 180 A C -2.159 175.515 177.584 0.151 0.000 1.062 180 A CA -0.705 51.356 52.037 0.040 0.000 0.686 180 A CB 1.350 20.203 19.000 -0.246 0.000 1.282 180 A HN 0.780 nan 8.150 nan 0.000 0.404 181 Y N -0.688 119.625 120.300 0.022 0.000 2.615 181 Y HA 0.878 5.428 4.550 -0.000 0.000 0.341 181 Y C 0.047 176.120 175.900 0.288 0.000 1.089 181 Y CA -0.744 57.456 58.100 0.165 0.000 1.049 181 Y CB 1.091 39.635 38.460 0.140 0.000 1.296 181 Y HN 1.137 nan 8.280 nan 0.000 0.470 182 G N 0.969 110.041 108.800 0.453 0.000 2.498 182 G HA2 0.492 4.452 3.960 -0.000 0.000 0.312 182 G HA3 0.492 4.452 3.960 -0.000 0.000 0.312 182 G C -0.843 174.238 174.900 0.302 0.000 1.230 182 G CA -0.900 44.484 45.100 0.474 0.000 0.968 182 G HN 0.672 nan 8.290 nan 0.000 0.481 183 I N 1.030 121.798 120.570 0.330 0.000 3.291 183 I HA 0.005 4.175 4.170 -0.000 0.000 0.279 183 I C 2.382 178.601 176.117 0.170 0.000 1.294 183 I CA 0.317 61.761 61.300 0.240 0.000 1.428 183 I CB -0.325 37.804 38.000 0.216 0.000 1.070 183 I HN 0.676 nan 8.210 nan 0.000 0.478 184 H N -0.364 118.773 119.070 0.112 0.000 2.470 184 H HA 0.040 4.596 4.556 -0.000 0.000 0.289 184 H C 0.636 176.001 175.328 0.061 0.000 1.033 184 H CA 1.520 57.608 56.048 0.065 0.000 1.331 184 H CB -0.191 29.592 29.762 0.034 0.000 1.414 184 H HN 0.456 nan 8.280 nan 0.000 0.545 185 D N -2.586 117.599 120.400 -0.359 0.000 2.475 185 D HA 0.094 4.734 4.640 -0.000 0.000 0.306 185 D C 1.518 177.736 176.300 -0.136 0.000 1.304 185 D CA 0.342 54.219 54.000 -0.205 0.000 0.862 185 D CB -0.481 40.197 40.800 -0.203 0.000 1.306 185 D HN 0.370 nan 8.370 nan 0.000 0.494 186 G N 0.906 109.650 108.800 -0.093 0.000 2.203 186 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 186 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 186 G C -0.178 174.704 174.900 -0.030 0.000 1.012 186 G CA 0.482 45.573 45.100 -0.015 0.000 0.749 186 G HN 0.478 nan 8.290 nan 0.000 0.512 187 L N 0.712 121.916 121.223 -0.033 0.000 2.281 187 L HA 0.611 4.951 4.340 -0.000 0.000 0.285 187 L C 0.741 177.644 176.870 0.054 0.000 1.074 187 L CA -0.626 54.203 54.840 -0.019 0.000 0.817 187 L CB 0.806 42.843 42.059 -0.037 0.000 1.168 187 L HN 0.178 nan 8.230 nan 0.000 0.434 188 L N 5.462 126.675 121.223 -0.017 0.000 2.416 188 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 188 L C 0.370 177.180 176.870 -0.099 0.000 1.161 188 L CA 0.105 54.917 54.840 -0.046 0.000 0.845 188 L CB 0.394 42.292 42.059 -0.268 0.000 1.119 188 L HN 0.621 nan 8.230 nan 0.000 0.464 189 R N 2.242 122.727 120.500 -0.025 0.000 2.409 189 R HA 0.182 4.522 4.340 -0.000 0.000 0.313 189 R C -1.032 175.246 176.300 -0.036 0.000 0.953 189 R CA -0.707 55.393 56.100 0.000 0.000 0.849 189 R CB 1.102 31.502 30.300 0.166 0.000 1.171 189 R HN 0.483 nan 8.270 nan 0.000 0.458 190 D N 5.051 125.389 120.400 -0.104 0.000 2.325 190 D HA 0.050 4.690 4.640 -0.000 0.000 0.251 190 D C 0.938 177.341 176.300 0.172 0.000 1.196 190 D CA -0.072 53.956 54.000 0.046 0.000 0.866 190 D CB 1.103 41.918 40.800 0.024 0.000 1.101 190 D HN 0.614 nan 8.370 nan 0.000 0.476 191 L N 2.677 124.051 121.223 0.252 0.000 2.610 191 L HA -0.023 4.316 4.340 -0.000 0.000 0.232 191 L C 0.720 177.697 176.870 0.178 0.000 1.149 191 L CA 0.086 55.034 54.840 0.179 0.000 0.872 191 L CB -0.423 41.733 42.059 0.163 0.000 0.992 191 L HN 0.502 nan 8.230 nan 0.000 0.447 192 D N 0.191 120.732 120.400 0.235 0.000 2.689 192 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 192 D C 0.596 177.056 176.300 0.267 0.000 1.148 192 D CA 0.878 55.029 54.000 0.253 0.000 0.656 192 D CB -0.643 40.311 40.800 0.257 0.000 1.050 192 D HN 0.235 nan 8.370 nan 0.000 0.426 193 V N -2.557 117.498 119.914 0.234 0.000 3.085 193 V HA 0.361 4.481 4.120 -0.000 0.000 0.345 193 V C 0.881 177.076 176.094 0.168 0.000 1.397 193 V CA 0.045 62.472 62.300 0.212 0.000 1.165 193 V CB 0.369 32.318 31.823 0.210 0.000 1.153 193 V HN 0.200 nan 8.190 nan 0.000 0.495 194 T N 3.446 118.092 114.554 0.152 0.000 2.800 194 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 194 T C 0.371 175.078 174.700 0.012 0.000 0.999 194 T CA 1.233 63.365 62.100 0.055 0.000 1.176 194 T CB 0.347 69.284 68.868 0.114 0.000 0.973 194 T HN 0.976 nan 8.240 nan 0.000 0.519 195 A N 3.161 125.969 122.820 -0.019 0.000 2.331 195 A HA 0.635 4.955 4.320 -0.000 0.000 0.320 195 A C 1.097 178.627 177.584 -0.091 0.000 1.138 195 A CA -0.699 51.311 52.037 -0.045 0.000 0.790 195 A CB 1.060 20.099 19.000 0.064 0.000 1.206 195 A HN 0.843 nan 8.150 nan 0.000 0.470 196 T N -1.401 112.978 114.554 -0.290 0.000 3.010 196 T HA 0.299 4.649 4.350 -0.000 0.000 0.257 196 T C 0.264 174.393 174.700 -0.951 0.000 1.020 196 T CA 0.488 62.392 62.100 -0.327 0.000 0.938 196 T CB -0.539 68.213 68.868 -0.193 0.000 1.049 196 T HN 0.965 nan 8.240 nan 0.000 0.522 197 N N -0.601 117.242 118.700 -1.428 0.000 3.261 197 N HA 0.406 5.146 4.740 -0.000 0.000 0.248 197 N C -0.014 174.702 175.510 -1.322 0.000 1.498 197 N CA -1.002 50.979 53.050 -1.781 0.000 0.884 197 N CB 0.788 38.811 38.487 -0.772 0.000 1.428 197 N HN -0.276 nan 8.380 nan 0.000 0.517 198 R N 0.118 120.203 120.500 -0.691 0.000 2.103 198 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 198 R C 1.611 177.787 176.300 -0.207 0.000 1.142 198 R CA 2.045 57.983 56.100 -0.270 0.000 0.960 198 R CB -0.506 29.750 30.300 -0.073 0.000 0.858 198 R HN 0.833 nan 8.270 nan 0.000 0.439 199 E N -0.399 119.678 120.200 -0.206 0.000 2.028 199 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 199 E C 1.525 178.066 176.600 -0.099 0.000 0.988 199 E CA 1.814 58.145 56.400 -0.114 0.000 0.799 199 E CB -0.007 29.631 29.700 -0.103 0.000 0.755 199 E HN 0.486 nan 8.360 nan 0.000 0.447 200 T N -0.156 114.293 114.554 -0.174 0.000 2.915 200 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 200 T C 1.923 176.594 174.700 -0.048 0.000 1.071 200 T CA 0.965 62.995 62.100 -0.117 0.000 1.132 200 T CB -0.288 68.483 68.868 -0.162 0.000 0.878 200 T HN 0.155 nan 8.240 nan 0.000 0.479 201 L N 1.518 122.683 121.223 -0.097 0.000 1.989 201 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 201 L C 2.523 179.540 176.870 0.246 0.000 1.071 201 L CA 1.930 56.810 54.840 0.067 0.000 0.749 201 L CB -0.717 41.353 42.059 0.019 0.000 0.890 201 L HN 0.085 nan 8.230 nan 0.000 0.431 202 E N -0.447 119.881 120.200 0.214 0.000 2.072 202 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 202 E C 2.085 178.843 176.600 0.263 0.000 0.985 202 E CA 1.476 58.072 56.400 0.326 0.000 0.801 202 E CB -0.354 29.485 29.700 0.231 0.000 0.750 202 E HN 0.721 nan 8.360 nan 0.000 0.452 203 Q N 0.492 120.383 119.800 0.152 0.000 2.016 203 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 203 Q C 2.030 178.116 176.000 0.143 0.000 0.978 203 Q CA 1.084 56.955 55.803 0.114 0.000 0.833 203 Q CB 0.155 28.919 28.738 0.042 0.000 0.895 203 Q HN 0.002 nan 8.270 nan 0.000 0.427 204 R N -0.261 120.327 120.500 0.146 0.000 2.148 204 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 204 R C 2.031 178.475 176.300 0.241 0.000 1.103 204 R CA 1.020 57.231 56.100 0.186 0.000 0.983 204 R CB -1.046 29.341 30.300 0.145 0.000 0.874 204 R HN 0.458 nan 8.270 nan 0.000 0.451 205 Y N 2.136 122.511 120.300 0.125 0.000 2.114 205 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 205 Y C 2.257 178.165 175.900 0.014 0.000 1.143 205 Y CA 1.565 59.697 58.100 0.053 0.000 1.135 205 Y CB -0.212 38.233 38.460 -0.026 0.000 0.980 205 Y HN -0.127 nan 8.280 nan 0.000 0.499 206 R N -1.165 119.294 120.500 -0.069 0.000 2.096 206 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 206 R C 2.200 178.447 176.300 -0.089 0.000 1.127 206 R CA 1.570 57.580 56.100 -0.152 0.000 0.968 206 R CB -0.721 29.592 30.300 0.022 0.000 0.861 206 R HN 0.506 nan 8.270 nan 0.000 0.440 207 H N 0.071 119.102 119.070 -0.065 0.000 2.319 207 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 207 H C 2.051 177.342 175.328 -0.061 0.000 1.092 207 H CA 1.990 58.016 56.048 -0.038 0.000 1.302 207 H CB -0.582 29.183 29.762 0.005 0.000 1.373 207 H HN 0.225 nan 8.280 nan 0.000 0.497 208 G N 1.019 109.735 108.800 -0.140 0.000 2.440 208 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G C 1.564 176.316 174.900 -0.246 0.000 1.154 208 G CA 1.027 46.012 45.100 -0.192 0.000 0.767 208 G HN 0.397 nan 8.290 nan 0.000 0.552 209 I N 1.226 121.612 120.570 -0.307 0.000 2.286 209 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 209 I C 2.878 178.876 176.117 -0.198 0.000 1.115 209 I CA 1.447 62.573 61.300 -0.290 0.000 1.392 209 I CB -1.123 36.659 38.000 -0.362 0.000 1.065 209 I HN 0.252 nan 8.210 nan 0.000 0.418 210 S N 1.294 116.880 115.700 -0.190 0.000 2.368 210 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 210 S C 1.731 176.241 174.600 -0.150 0.000 1.030 210 S CA 1.275 59.392 58.200 -0.139 0.000 0.999 210 S CB -0.229 62.909 63.200 -0.104 0.000 0.844 210 S HN 0.428 nan 8.310 nan 0.000 0.459 211 N N 1.250 119.811 118.700 -0.232 0.000 2.443 211 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 211 N C 1.529 176.969 175.510 -0.117 0.000 1.037 211 N CA 0.745 53.680 53.050 -0.192 0.000 0.896 211 N CB -0.305 38.025 38.487 -0.261 0.000 0.959 211 N HN 0.466 nan 8.380 nan 0.000 0.442 212 L N 0.457 121.611 121.223 -0.116 0.000 2.202 212 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 212 L C 2.129 178.963 176.870 -0.059 0.000 1.083 212 L CA 0.520 55.312 54.840 -0.081 0.000 0.790 212 L CB -0.161 41.840 42.059 -0.096 0.000 0.942 212 L HN -0.080 nan 8.230 nan 0.000 0.452 213 K N 0.655 121.017 120.400 -0.063 0.000 2.160 213 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 213 K C 1.967 178.548 176.600 -0.032 0.000 1.047 213 K CA 1.319 57.582 56.287 -0.040 0.000 0.930 213 K CB -0.302 32.175 32.500 -0.039 0.000 0.720 213 K HN 0.327 nan 8.250 nan 0.000 0.450 214 L N 0.582 121.781 121.223 -0.039 0.000 2.013 214 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 214 L C 1.695 178.550 176.870 -0.025 0.000 1.081 214 L CA 0.424 55.246 54.840 -0.029 0.000 0.751 214 L CB -0.751 41.288 42.059 -0.032 0.000 0.901 214 L HN 0.145 nan 8.230 nan 0.000 0.440 215 K N 0.000 120.382 120.400 -0.030 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 215 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543