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 2jkr_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIRFILIQNR AGKTRLAKWY MQFDDDEKQK LIEEVHAVVT VRDAKHTNFV DATA SEQUENCE EFRNFKIIYR RYAGLYFCIC VDVNDNNLAY LEAIHNFVEV LNEYFHNVCE DATA SEQUENCE LDLVFNFYKV YTVVDEMFLA GEIRETSQTK VLKQLLMLQS LE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.228 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 I N 4.806 125.180 120.570 -0.327 0.000 2.352 2 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 2 I C 0.749 176.677 176.117 -0.315 0.000 1.036 2 I CA -0.732 60.291 61.300 -0.462 0.000 1.336 2 I CB 0.970 38.626 38.000 -0.573 0.000 1.407 2 I HN 0.762 nan 8.210 nan 0.000 0.497 3 R N 5.427 125.690 120.500 -0.396 0.000 2.066 3 R HA 0.174 4.514 4.340 -0.000 0.000 0.224 3 R C -0.113 176.248 176.300 0.102 0.000 1.122 3 R CA 1.067 57.010 56.100 -0.261 0.000 0.974 3 R CB -0.365 29.521 30.300 -0.690 0.000 0.871 3 R HN 0.644 nan 8.270 nan 0.000 0.435 4 F N -2.520 117.420 119.950 -0.017 0.000 2.711 4 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 4 F C -0.964 174.663 175.800 -0.289 0.000 1.141 4 F CA -1.774 56.136 58.000 -0.152 0.000 0.941 4 F CB 1.045 39.788 39.000 -0.429 0.000 1.349 4 F HN -0.291 nan 8.300 nan 0.000 0.464 5 I N 2.577 123.070 120.570 -0.128 0.000 2.466 5 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 5 I C -1.508 174.439 176.117 -0.282 0.000 1.026 5 I CA -0.802 60.365 61.300 -0.222 0.000 1.078 5 I CB 1.895 39.706 38.000 -0.315 0.000 1.249 5 I HN 0.418 nan 8.210 nan 0.000 0.429 6 L N 7.231 128.335 121.223 -0.198 0.000 2.342 6 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 6 L C -0.506 176.214 176.870 -0.251 0.000 1.008 6 L CA -0.417 54.269 54.840 -0.256 0.000 0.818 6 L CB 1.962 43.901 42.059 -0.200 0.000 1.296 6 L HN 0.351 nan 8.230 nan 0.000 0.427 7 I N 2.996 123.389 120.570 -0.296 0.000 2.521 7 I HA 0.343 4.513 4.170 -0.000 0.000 0.277 7 I C -0.876 175.114 176.117 -0.212 0.000 1.054 7 I CA -0.507 60.559 61.300 -0.389 0.000 1.117 7 I CB 1.277 38.916 38.000 -0.602 0.000 1.217 7 I HN 0.629 nan 8.210 nan 0.000 0.469 8 Q N 4.205 123.958 119.800 -0.078 0.000 2.423 8 Q HA 0.537 4.877 4.340 -0.000 0.000 0.278 8 Q C -1.033 175.039 176.000 0.120 0.000 1.097 8 Q CA -1.068 54.732 55.803 -0.004 0.000 0.809 8 Q CB 2.212 30.944 28.738 -0.010 0.000 1.391 8 Q HN 0.542 nan 8.270 nan 0.000 0.428 9 N N 0.810 119.561 118.700 0.086 0.000 2.418 9 N HA 0.186 4.925 4.740 -0.000 0.000 0.283 9 N C 0.229 175.873 175.510 0.224 0.000 1.267 9 N CA -0.645 52.468 53.050 0.106 0.000 0.975 9 N CB 0.499 39.008 38.487 0.037 0.000 1.167 9 N HN 0.742 nan 8.380 nan 0.000 0.581 10 R N -1.281 119.321 120.500 0.171 0.000 2.249 10 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 10 R C 1.154 177.640 176.300 0.309 0.000 1.121 10 R CA 1.375 57.645 56.100 0.282 0.000 0.997 10 R CB -0.447 29.939 30.300 0.144 0.000 0.867 10 R HN 0.686 nan 8.270 nan 0.000 0.465 11 A N -0.255 122.660 122.820 0.158 0.000 2.252 11 A HA 0.333 4.652 4.320 -0.000 0.000 0.213 11 A C 1.462 178.881 177.584 -0.274 0.000 1.188 11 A CA 0.582 52.641 52.037 0.035 0.000 0.863 11 A CB 0.427 19.424 19.000 -0.005 0.000 0.893 11 A HN 0.366 nan 8.150 nan 0.000 0.495 12 G N -0.610 108.047 108.800 -0.239 0.000 2.159 12 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.227 12 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.227 12 G C 0.010 174.780 174.900 -0.217 0.000 0.986 12 G CA 0.038 44.873 45.100 -0.442 0.000 0.651 12 G HN 0.273 nan 8.290 nan 0.000 0.523 13 K N 1.942 122.265 120.400 -0.128 0.000 2.402 13 K HA 0.293 4.613 4.320 -0.000 0.000 0.285 13 K C 0.586 177.139 176.600 -0.079 0.000 1.054 13 K CA 0.235 56.465 56.287 -0.095 0.000 1.001 13 K CB 0.522 32.980 32.500 -0.071 0.000 0.946 13 K HN 0.229 nan 8.250 nan 0.000 0.473 14 T N 3.800 118.304 114.554 -0.083 0.000 2.901 14 T HA 0.151 4.501 4.350 -0.000 0.000 0.301 14 T C 1.311 175.960 174.700 -0.086 0.000 1.012 14 T CA -0.011 62.038 62.100 -0.086 0.000 1.135 14 T CB 0.634 69.457 68.868 -0.074 0.000 0.936 14 T HN 0.393 nan 8.240 nan 0.000 0.539 15 R N 1.197 121.634 120.500 -0.105 0.000 2.531 15 R HA 0.336 4.676 4.340 -0.000 0.000 0.316 15 R C -0.842 175.402 176.300 -0.095 0.000 0.955 15 R CA -0.322 55.724 56.100 -0.089 0.000 1.120 15 R CB 0.554 30.802 30.300 -0.086 0.000 1.361 15 R HN 0.370 nan 8.270 nan 0.000 0.534 16 L N -0.682 120.448 121.223 -0.155 0.000 2.703 16 L HA 0.553 4.893 4.340 -0.000 0.000 0.257 16 L C -2.185 174.512 176.870 -0.288 0.000 0.923 16 L CA -0.539 54.161 54.840 -0.234 0.000 0.936 16 L CB 2.067 43.972 42.059 -0.257 0.000 1.482 16 L HN -0.002 nan 8.230 nan 0.000 0.432 17 A N 3.774 126.398 122.820 -0.327 0.000 2.768 17 A HA 0.612 4.931 4.320 -0.000 0.000 0.298 17 A C -1.185 176.125 177.584 -0.456 0.000 1.159 17 A CA -0.560 51.220 52.037 -0.428 0.000 0.783 17 A CB 0.590 19.454 19.000 -0.226 0.000 1.333 17 A HN 0.582 nan 8.150 nan 0.000 0.412 18 K N 1.745 121.812 120.400 -0.555 0.000 2.262 18 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 18 K C -1.262 174.925 176.600 -0.689 0.000 1.066 18 K CA -0.046 55.945 56.287 -0.494 0.000 0.901 18 K CB 0.211 32.427 32.500 -0.473 0.000 1.089 18 K HN 0.584 nan 8.250 nan 0.000 0.476 19 W N 4.273 125.400 121.300 -0.289 0.000 2.496 19 W HA 0.313 4.972 4.660 -0.000 0.000 0.327 19 W C -0.101 176.242 176.519 -0.293 0.000 1.086 19 W CA -0.423 56.837 57.345 -0.142 0.000 1.222 19 W CB 0.708 30.210 29.460 0.071 0.000 1.304 19 W HN 0.597 nan 8.180 nan 0.000 0.547 20 Y N 2.203 122.706 120.300 0.339 0.000 2.707 20 Y HA 0.323 4.873 4.550 -0.000 0.000 0.249 20 Y C 0.282 176.248 175.900 0.110 0.000 1.166 20 Y CA -0.626 57.571 58.100 0.161 0.000 1.184 20 Y CB 0.295 38.789 38.460 0.056 0.000 1.240 20 Y HN 0.191 nan 8.280 nan 0.000 0.547 21 M N -1.561 118.178 119.600 0.231 0.000 2.569 21 M HA 0.475 4.955 4.480 -0.000 0.000 0.279 21 M C -1.475 174.720 176.300 -0.176 0.000 1.253 21 M CA -1.075 54.217 55.300 -0.014 0.000 0.867 21 M CB 1.883 34.407 32.600 -0.127 0.000 1.727 21 M HN -0.188 nan 8.290 nan 0.000 0.467 22 Q N 1.450 121.091 119.800 -0.266 0.000 2.281 22 Q HA 0.482 4.822 4.340 -0.000 0.000 0.267 22 Q C -1.799 173.940 176.000 -0.436 0.000 1.053 22 Q CA 0.565 56.227 55.803 -0.234 0.000 0.905 22 Q CB 0.450 29.107 28.738 -0.136 0.000 1.195 22 Q HN 0.511 nan 8.270 nan 0.000 0.398 23 F N 0.810 120.690 119.950 -0.116 0.000 2.588 23 F HA 0.272 4.799 4.527 -0.000 0.000 0.314 23 F C 0.204 175.872 175.800 -0.219 0.000 1.069 23 F CA -1.268 56.615 58.000 -0.196 0.000 0.931 23 F CB 1.874 40.648 39.000 -0.378 0.000 1.260 23 F HN 0.416 nan 8.300 nan 0.000 0.465 24 D N 0.627 121.058 120.400 0.051 0.000 2.398 24 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 24 D C 0.490 176.720 176.300 -0.118 0.000 1.227 24 D CA -0.114 53.864 54.000 -0.037 0.000 0.980 24 D CB 0.674 41.462 40.800 -0.020 0.000 1.106 24 D HN 0.442 nan 8.370 nan 0.000 0.493 25 D N -0.158 120.177 120.400 -0.109 0.000 2.097 25 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 25 D C 1.196 177.414 176.300 -0.136 0.000 0.989 25 D CA 1.007 54.927 54.000 -0.133 0.000 0.827 25 D CB -0.055 40.694 40.800 -0.086 0.000 0.966 25 D HN 0.297 nan 8.370 nan 0.000 0.456 26 D N 0.445 120.788 120.400 -0.096 0.000 2.221 26 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 26 D C 1.893 178.123 176.300 -0.116 0.000 0.982 26 D CA 0.737 54.685 54.000 -0.086 0.000 0.857 26 D CB 0.008 40.774 40.800 -0.055 0.000 0.934 26 D HN 0.399 nan 8.370 nan 0.000 0.475 27 E N -0.019 120.094 120.200 -0.145 0.000 2.042 27 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 27 E C 1.956 178.311 176.600 -0.409 0.000 0.974 27 E CA 0.503 56.773 56.400 -0.218 0.000 0.806 27 E CB 0.097 29.729 29.700 -0.114 0.000 0.769 27 E HN -0.005 nan 8.360 nan 0.000 0.451 28 K N 0.804 120.882 120.400 -0.537 0.000 2.113 28 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 28 K C 2.170 178.565 176.600 -0.342 0.000 1.047 28 K CA 1.462 57.266 56.287 -0.806 0.000 0.928 28 K CB 0.010 32.014 32.500 -0.826 0.000 0.716 28 K HN -0.076 nan 8.250 nan 0.000 0.446 29 Q N 0.871 120.542 119.800 -0.215 0.000 1.990 29 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 29 Q C 1.825 177.773 176.000 -0.088 0.000 0.980 29 Q CA 1.945 57.683 55.803 -0.109 0.000 0.832 29 Q CB -0.209 28.475 28.738 -0.090 0.000 0.897 29 Q HN 0.186 nan 8.270 nan 0.000 0.427 30 K N -0.716 119.624 120.400 -0.100 0.000 2.113 30 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 30 K C 1.887 178.467 176.600 -0.033 0.000 1.047 30 K CA 1.252 57.503 56.287 -0.060 0.000 0.928 30 K CB -0.269 32.191 32.500 -0.066 0.000 0.716 30 K HN 0.190 nan 8.250 nan 0.000 0.446 31 L N 1.384 122.556 121.223 -0.085 0.000 1.989 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 31 L C 2.057 178.944 176.870 0.028 0.000 1.071 31 L CA 1.616 56.451 54.840 -0.009 0.000 0.749 31 L CB -0.548 41.401 42.059 -0.183 0.000 0.890 31 L HN 0.274 nan 8.230 nan 0.000 0.431 32 I N -0.827 119.740 120.570 -0.004 0.000 2.264 32 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 32 I C 2.338 178.453 176.117 -0.003 0.000 1.111 32 I CA 1.247 62.532 61.300 -0.026 0.000 1.382 32 I CB -0.189 37.811 38.000 -0.001 0.000 1.060 32 I HN 0.399 nan 8.210 nan 0.000 0.418 33 E N 0.461 120.668 120.200 0.011 0.000 2.077 33 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 33 E C 2.081 178.739 176.600 0.096 0.000 0.989 33 E CA 1.224 57.649 56.400 0.042 0.000 0.800 33 E CB -0.039 29.674 29.700 0.021 0.000 0.746 33 E HN 0.519 nan 8.360 nan 0.000 0.452 34 E N 0.335 120.602 120.200 0.112 0.000 2.051 34 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 34 E C 2.227 178.925 176.600 0.163 0.000 0.991 34 E CA 1.038 57.550 56.400 0.186 0.000 0.799 34 E CB 0.005 29.890 29.700 0.308 0.000 0.748 34 E HN 0.060 nan 8.360 nan 0.000 0.449 35 V N 1.125 121.076 119.914 0.062 0.000 2.469 35 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 35 V C 2.187 178.195 176.094 -0.144 0.000 1.064 35 V CA 2.138 64.336 62.300 -0.168 0.000 1.066 35 V CB -0.602 31.076 31.823 -0.241 0.000 0.667 35 V HN 0.318 nan 8.190 nan 0.000 0.461 36 H N 1.001 119.985 119.070 -0.143 0.000 2.276 36 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 36 H C 2.176 177.412 175.328 -0.154 0.000 1.073 36 H CA 1.959 57.914 56.048 -0.155 0.000 1.311 36 H CB -0.458 29.252 29.762 -0.086 0.000 1.379 36 H HN 0.304 nan 8.280 nan 0.000 0.494 37 A N -0.071 122.676 122.820 -0.121 0.000 2.093 37 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 37 A C 2.417 179.884 177.584 -0.195 0.000 1.162 37 A CA 1.969 53.911 52.037 -0.158 0.000 0.655 37 A CB -0.715 18.276 19.000 -0.016 0.000 0.805 37 A HN 0.352 nan 8.150 nan 0.000 0.461 38 V N -2.149 117.646 119.914 -0.198 0.000 2.627 38 V HA -0.051 4.069 4.120 -0.000 0.000 0.239 38 V C 2.348 178.226 176.094 -0.359 0.000 1.077 38 V CA 1.151 63.336 62.300 -0.191 0.000 1.103 38 V CB -0.389 31.393 31.823 -0.068 0.000 0.802 38 V HN 0.259 nan 8.190 nan 0.000 0.482 39 V N -0.082 119.507 119.914 -0.542 0.000 2.427 39 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 39 V C 2.701 178.283 176.094 -0.854 0.000 1.051 39 V CA 2.740 64.495 62.300 -0.908 0.000 1.048 39 V CB -0.206 30.941 31.823 -1.126 0.000 0.666 39 V HN 0.635 nan 8.190 nan 0.000 0.456 40 T N -1.392 112.710 114.554 -0.754 0.000 2.915 40 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 40 T C 1.569 176.101 174.700 -0.280 0.000 1.071 40 T CA 1.511 63.274 62.100 -0.561 0.000 1.132 40 T CB 0.033 68.534 68.868 -0.611 0.000 0.878 40 T HN 0.275 nan 8.240 nan 0.000 0.479 41 V N 0.957 120.701 119.914 -0.283 0.000 3.649 41 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 41 V C 0.568 176.588 176.094 -0.124 0.000 1.281 41 V CA -0.023 62.181 62.300 -0.161 0.000 1.143 41 V CB -0.550 31.181 31.823 -0.153 0.000 0.892 41 V HN 0.237 nan 8.190 nan 0.000 0.441 42 R N 1.331 121.748 120.500 -0.137 0.000 2.265 42 R HA 0.334 4.674 4.340 -0.000 0.000 0.319 42 R C -0.172 176.201 176.300 0.122 0.000 1.006 42 R CA 0.200 56.261 56.100 -0.065 0.000 0.880 42 R CB 0.923 31.180 30.300 -0.072 0.000 1.077 42 R HN 0.510 nan 8.270 nan 0.000 0.454 43 D N 1.994 122.535 120.400 0.235 0.000 2.895 43 D HA 0.230 4.870 4.640 -0.000 0.000 0.258 43 D C 0.786 177.178 176.300 0.153 0.000 1.311 43 D CA -0.149 53.964 54.000 0.189 0.000 0.843 43 D CB 0.893 41.787 40.800 0.158 0.000 1.055 43 D HN 0.558 nan 8.370 nan 0.000 0.486 44 A N 0.616 123.528 122.820 0.154 0.000 4.176 44 A HA -0.467 3.853 4.320 -0.000 0.000 0.267 44 A C 1.781 179.386 177.584 0.034 0.000 0.896 44 A CA 2.045 54.126 52.037 0.073 0.000 1.058 44 A CB -2.009 17.017 19.000 0.043 0.000 1.051 44 A HN 0.479 nan 8.150 nan 0.000 0.794 45 K N -0.540 119.877 120.400 0.028 0.000 2.243 45 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 45 K C 1.076 177.618 176.600 -0.096 0.000 1.051 45 K CA 0.612 56.868 56.287 -0.052 0.000 0.970 45 K CB -0.125 32.316 32.500 -0.097 0.000 0.755 45 K HN 0.787 nan 8.250 nan 0.000 0.465 46 H N -0.160 118.921 119.070 0.017 0.000 2.309 46 H HA 0.060 4.616 4.556 -0.000 0.000 0.341 46 H C -0.027 175.293 175.328 -0.013 0.000 1.677 46 H CA 0.502 56.564 56.048 0.023 0.000 1.440 46 H CB 0.941 30.734 29.762 0.051 0.000 1.693 46 H HN -0.004 nan 8.280 nan 0.000 0.608 47 T N -0.317 114.321 114.554 0.140 0.000 2.940 47 T HA 0.137 4.487 4.350 -0.000 0.000 0.288 47 T C 0.831 175.356 174.700 -0.291 0.000 1.045 47 T CA -0.797 61.271 62.100 -0.053 0.000 1.018 47 T CB 0.490 69.400 68.868 0.070 0.000 1.151 47 T HN 0.479 nan 8.240 nan 0.000 0.529 48 N N 1.397 119.625 118.700 -0.786 0.000 2.421 48 N HA 0.109 4.849 4.740 -0.000 0.000 0.201 48 N C -0.919 173.925 175.510 -1.110 0.000 1.198 48 N CA 0.374 52.726 53.050 -1.164 0.000 0.838 48 N CB -0.024 37.783 38.487 -1.133 0.000 1.011 48 N HN 0.430 nan 8.380 nan 0.000 0.463 49 F N 0.191 120.148 119.950 0.011 0.000 2.565 49 F HA 0.486 5.013 4.527 -0.000 0.000 0.313 49 F C 0.042 175.935 175.800 0.155 0.000 1.091 49 F CA -1.390 56.669 58.000 0.098 0.000 0.915 49 F CB 1.606 40.647 39.000 0.068 0.000 1.208 49 F HN -0.314 nan 8.300 nan 0.000 0.453 50 V N -1.341 118.772 119.914 0.332 0.000 2.808 50 V HA 0.486 4.606 4.120 -0.000 0.000 0.308 50 V C -0.555 175.679 176.094 0.233 0.000 1.099 50 V CA -1.141 61.304 62.300 0.241 0.000 0.920 50 V CB 1.605 33.537 31.823 0.183 0.000 1.014 50 V HN 0.818 nan 8.190 nan 0.000 0.425 51 E N 2.794 123.106 120.200 0.187 0.000 2.558 51 E HA 0.168 4.518 4.350 -0.000 0.000 0.255 51 E C -1.338 175.405 176.600 0.238 0.000 0.968 51 E CA 0.624 57.124 56.400 0.166 0.000 0.939 51 E CB 0.501 30.259 29.700 0.097 0.000 0.921 51 E HN 0.663 nan 8.360 nan 0.000 0.477 52 F N 5.074 125.069 119.950 0.075 0.000 2.659 52 F HA 0.295 4.822 4.527 -0.000 0.000 0.342 52 F C 0.216 176.058 175.800 0.070 0.000 1.168 52 F CA -0.492 57.560 58.000 0.085 0.000 1.003 52 F CB 0.305 39.385 39.000 0.133 0.000 1.267 52 F HN 0.543 nan 8.300 nan 0.000 0.463 53 R N 1.898 122.087 120.500 -0.518 0.000 3.750 53 R HA -0.348 3.992 4.340 -0.000 0.000 0.495 53 R C 0.689 176.796 176.300 -0.322 0.000 0.241 53 R CA 1.809 57.638 56.100 -0.452 0.000 1.551 53 R CB -1.020 28.925 30.300 -0.592 0.000 0.956 53 R HN 0.769 nan 8.270 nan 0.000 0.584 54 N N 1.658 120.052 118.700 -0.510 0.000 2.461 54 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 54 N C 0.442 175.646 175.510 -0.510 0.000 1.134 54 N CA 1.020 53.751 53.050 -0.531 0.000 0.878 54 N CB 0.042 38.170 38.487 -0.598 0.000 0.972 54 N HN 0.233 nan 8.380 nan 0.000 0.456 55 F N 0.553 120.549 119.950 0.077 0.000 2.695 55 F HA 0.547 5.074 4.527 -0.000 0.000 0.392 55 F C 0.674 176.555 175.800 0.135 0.000 1.209 55 F CA -1.393 56.665 58.000 0.097 0.000 1.138 55 F CB 0.794 39.856 39.000 0.104 0.000 1.557 55 F HN -0.195 nan 8.300 nan 0.000 0.496 56 K N -0.288 120.317 120.400 0.342 0.000 2.466 56 K HA 0.789 5.109 4.320 -0.000 0.000 0.260 56 K C -1.813 174.890 176.600 0.172 0.000 1.011 56 K CA -0.730 55.712 56.287 0.257 0.000 0.871 56 K CB 2.488 35.102 32.500 0.190 0.000 1.404 56 K HN 0.590 nan 8.250 nan 0.000 0.450 57 I N 2.342 123.014 120.570 0.169 0.000 2.439 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 57 I C -0.741 175.506 176.117 0.218 0.000 1.021 57 I CA -1.234 60.114 61.300 0.081 0.000 1.091 57 I CB 1.553 39.537 38.000 -0.027 0.000 1.242 57 I HN 0.517 nan 8.210 nan 0.000 0.439 58 I N 7.364 128.042 120.570 0.180 0.000 2.519 58 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 58 I C -0.393 175.865 176.117 0.234 0.000 1.047 58 I CA -0.376 61.057 61.300 0.221 0.000 1.381 58 I CB 0.248 38.391 38.000 0.238 0.000 1.417 58 I HN 0.481 nan 8.210 nan 0.000 0.540 59 Y N 3.607 123.937 120.300 0.051 0.000 2.521 59 Y HA 0.721 5.271 4.550 -0.000 0.000 0.328 59 Y C -1.032 174.945 175.900 0.128 0.000 1.151 59 Y CA -1.302 56.865 58.100 0.111 0.000 1.054 59 Y CB 1.338 39.840 38.460 0.071 0.000 1.338 59 Y HN 0.646 nan 8.280 nan 0.000 0.453 60 R N 3.523 124.212 120.500 0.314 0.000 2.574 60 R HA 0.548 4.888 4.340 -0.000 0.000 0.288 60 R C -1.293 175.245 176.300 0.398 0.000 1.004 60 R CA -0.985 55.229 56.100 0.191 0.000 0.895 60 R CB 1.898 32.272 30.300 0.124 0.000 1.191 60 R HN 1.011 nan 8.270 nan 0.000 0.444 61 R N 2.934 123.567 120.500 0.222 0.000 2.490 61 R HA 0.191 4.531 4.340 -0.000 0.000 0.280 61 R C -1.347 174.885 176.300 -0.114 0.000 1.077 61 R CA 0.090 56.246 56.100 0.094 0.000 1.065 61 R CB 0.572 30.839 30.300 -0.056 0.000 1.003 61 R HN 0.566 nan 8.270 nan 0.000 0.470 62 Y N 3.460 123.753 120.300 -0.012 0.000 2.344 62 Y HA 0.334 4.884 4.550 -0.000 0.000 0.328 62 Y C 0.635 176.518 175.900 -0.029 0.000 1.067 62 Y CA 0.363 58.438 58.100 -0.042 0.000 1.247 62 Y CB 1.505 39.884 38.460 -0.134 0.000 1.113 62 Y HN 1.024 nan 8.280 nan 0.000 0.465 63 A N 1.994 124.841 122.820 0.045 0.000 5.369 63 A HA -0.298 4.022 4.320 -0.000 0.000 0.298 63 A C 1.866 179.428 177.584 -0.037 0.000 2.000 63 A CA 1.610 53.655 52.037 0.013 0.000 0.716 63 A CB -1.674 17.352 19.000 0.044 0.000 1.248 63 A HN 1.361 nan 8.150 nan 0.000 0.365 64 G N -0.838 107.950 108.800 -0.020 0.000 2.985 64 G HA2 0.449 4.409 3.960 -0.000 0.000 0.209 64 G HA3 0.449 4.409 3.960 -0.000 0.000 0.209 64 G C 0.344 175.187 174.900 -0.094 0.000 1.165 64 G CA 0.646 45.709 45.100 -0.061 0.000 0.776 64 G HN 0.677 nan 8.290 nan 0.000 0.541 65 L N 0.921 122.131 121.223 -0.021 0.000 2.282 65 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 65 L C -0.880 176.065 176.870 0.125 0.000 1.033 65 L CA -1.121 53.773 54.840 0.090 0.000 0.807 65 L CB 1.457 43.697 42.059 0.301 0.000 1.209 65 L HN 0.039 nan 8.230 nan 0.000 0.423 66 Y N 2.878 123.327 120.300 0.250 0.000 2.383 66 Y HA 0.282 4.832 4.550 -0.000 0.000 0.344 66 Y C -0.149 175.930 175.900 0.298 0.000 0.986 66 Y CA -0.288 57.989 58.100 0.295 0.000 1.175 66 Y CB 0.579 39.117 38.460 0.130 0.000 1.152 66 Y HN 0.276 nan 8.280 nan 0.000 0.511 67 F N 2.903 123.067 119.950 0.357 0.000 2.390 67 F HA 0.346 4.873 4.527 -0.000 0.000 0.361 67 F C -0.080 175.862 175.800 0.236 0.000 1.124 67 F CA -0.957 57.196 58.000 0.255 0.000 1.149 67 F CB 0.313 39.462 39.000 0.248 0.000 1.160 67 F HN 0.373 nan 8.300 nan 0.000 0.501 68 C N 5.556 124.976 119.300 0.200 0.000 2.351 68 C HA 0.654 5.114 4.460 -0.000 0.000 0.326 68 C C 0.234 175.222 174.990 -0.004 0.000 1.272 68 C CA -1.190 57.901 59.018 0.122 0.000 1.650 68 C CB 0.403 28.155 27.740 0.021 0.000 2.257 68 C HN 0.577 nan 8.230 nan 0.000 0.505 69 I N 2.354 122.897 120.570 -0.046 0.000 2.410 69 I HA 0.242 4.411 4.170 -0.000 0.000 0.286 69 I C -0.091 175.828 176.117 -0.330 0.000 1.009 69 I CA -0.014 61.143 61.300 -0.238 0.000 1.111 69 I CB 1.149 38.988 38.000 -0.268 0.000 1.262 69 I HN 0.655 nan 8.210 nan 0.000 0.443 70 C N 8.565 127.515 119.300 -0.584 0.000 2.415 70 C HA 0.693 5.153 4.460 -0.000 0.000 0.369 70 C C 0.380 175.021 174.990 -0.581 0.000 1.279 70 C CA -0.111 58.502 59.018 -0.674 0.000 1.886 70 C CB -0.396 26.466 27.740 -1.462 0.000 2.468 70 C HN 0.609 nan 8.230 nan 0.000 0.553 71 V N 3.837 123.539 119.914 -0.352 0.000 3.102 71 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 71 V C -0.354 175.690 176.094 -0.084 0.000 1.135 71 V CA -0.793 61.312 62.300 -0.325 0.000 1.022 71 V CB 1.382 32.984 31.823 -0.368 0.000 1.056 71 V HN 0.679 nan 8.190 nan 0.000 0.436 72 D N 0.537 120.912 120.400 -0.040 0.000 2.419 72 D HA 0.183 4.823 4.640 -0.000 0.000 0.236 72 D C 1.330 177.705 176.300 0.126 0.000 1.165 72 D CA 0.158 54.235 54.000 0.128 0.000 0.882 72 D CB 1.916 42.769 40.800 0.089 0.000 1.201 72 D HN 0.426 nan 8.370 nan 0.000 0.443 73 V N 2.187 122.190 119.914 0.149 0.000 2.407 73 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 73 V C 1.493 177.624 176.094 0.062 0.000 1.055 73 V CA 1.958 64.318 62.300 0.100 0.000 1.049 73 V CB -0.768 31.101 31.823 0.077 0.000 0.662 73 V HN 0.563 nan 8.190 nan 0.000 0.455 74 N N -0.452 118.283 118.700 0.060 0.000 2.485 74 N HA -0.014 4.726 4.740 -0.000 0.000 0.199 74 N C 0.032 175.571 175.510 0.049 0.000 1.236 74 N CA 0.153 53.227 53.050 0.041 0.000 0.852 74 N CB -0.390 38.119 38.487 0.037 0.000 1.018 74 N HN 0.414 nan 8.380 nan 0.000 0.457 75 D N 0.658 121.101 120.400 0.072 0.000 2.264 75 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 75 D C -0.424 175.937 176.300 0.103 0.000 1.070 75 D CA -0.373 53.702 54.000 0.125 0.000 0.912 75 D CB 0.711 41.628 40.800 0.194 0.000 1.193 75 D HN 0.163 nan 8.370 nan 0.000 0.427 76 N N 2.547 121.303 118.700 0.093 0.000 2.406 76 N HA -0.071 4.669 4.740 -0.000 0.000 0.274 76 N C 0.711 176.249 175.510 0.047 0.000 1.249 76 N CA 0.023 53.084 53.050 0.018 0.000 0.951 76 N CB 0.218 38.683 38.487 -0.037 0.000 1.241 76 N HN 0.250 nan 8.380 nan 0.000 0.485 77 N N 3.900 122.577 118.700 -0.039 0.000 2.036 77 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 77 N C 1.586 177.193 175.510 0.163 0.000 1.037 77 N CA 1.125 54.161 53.050 -0.023 0.000 0.855 77 N CB -0.170 37.930 38.487 -0.644 0.000 1.033 77 N HN 0.557 nan 8.380 nan 0.000 0.423 78 L N 0.468 121.741 121.223 0.084 0.000 2.083 78 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 78 L C 2.370 179.285 176.870 0.074 0.000 1.083 78 L CA 0.927 55.838 54.840 0.119 0.000 0.752 78 L CB -0.576 41.523 42.059 0.066 0.000 0.899 78 L HN 0.132 nan 8.230 nan 0.000 0.433 79 A N -0.072 122.747 122.820 -0.002 0.000 1.859 79 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 79 A C 2.021 179.561 177.584 -0.074 0.000 1.198 79 A CA 1.876 53.853 52.037 -0.100 0.000 0.629 79 A CB -1.126 17.727 19.000 -0.244 0.000 0.830 79 A HN 0.430 nan 8.150 nan 0.000 0.446 80 Y N -1.455 118.905 120.300 0.100 0.000 2.509 80 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 80 Y C 2.119 178.108 175.900 0.148 0.000 1.133 80 Y CA 0.634 58.802 58.100 0.114 0.000 1.283 80 Y CB -0.001 38.501 38.460 0.069 0.000 1.001 80 Y HN 0.360 nan 8.280 nan 0.000 0.555 81 L N -0.091 121.304 121.223 0.287 0.000 2.156 81 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 81 L C 1.976 178.977 176.870 0.219 0.000 1.095 81 L CA 1.713 56.694 54.840 0.236 0.000 0.770 81 L CB -0.169 42.013 42.059 0.206 0.000 0.914 81 L HN 0.045 nan 8.230 nan 0.000 0.439 82 E N -0.471 119.840 120.200 0.185 0.000 2.190 82 E HA 0.033 4.382 4.350 -0.000 0.000 0.191 82 E C 2.173 178.917 176.600 0.241 0.000 0.978 82 E CA 0.869 57.382 56.400 0.189 0.000 0.839 82 E CB -0.232 29.531 29.700 0.106 0.000 0.787 82 E HN 0.532 nan 8.360 nan 0.000 0.473 83 A N 2.265 125.226 122.820 0.235 0.000 1.859 83 A HA -0.243 4.076 4.320 -0.000 0.000 0.218 83 A C 2.307 180.140 177.584 0.416 0.000 1.209 83 A CA 1.778 54.011 52.037 0.326 0.000 0.639 83 A CB -1.067 18.204 19.000 0.453 0.000 0.835 83 A HN 0.211 nan 8.150 nan 0.000 0.450 84 I N -1.393 119.421 120.570 0.405 0.000 2.121 84 I HA -0.409 3.761 4.170 -0.000 0.000 0.243 84 I C 2.549 178.843 176.117 0.295 0.000 1.047 84 I CA 2.467 64.003 61.300 0.393 0.000 1.308 84 I CB -0.684 37.526 38.000 0.350 0.000 1.015 84 I HN 0.657 nan 8.210 nan 0.000 0.410 85 H N 1.202 120.385 119.070 0.188 0.000 2.321 85 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 85 H C 1.971 177.328 175.328 0.049 0.000 1.087 85 H CA 2.295 58.407 56.048 0.107 0.000 1.319 85 H CB -0.211 29.646 29.762 0.160 0.000 1.379 85 H HN 0.516 nan 8.280 nan 0.000 0.501 86 N N -0.983 117.814 118.700 0.161 0.000 2.457 86 N HA -0.143 4.596 4.740 -0.000 0.000 0.180 86 N C 1.700 177.239 175.510 0.048 0.000 1.050 86 N CA 0.560 53.649 53.050 0.066 0.000 0.906 86 N CB -0.327 38.224 38.487 0.106 0.000 0.968 86 N HN 0.317 nan 8.380 nan 0.000 0.445 87 F N 1.299 121.241 119.950 -0.013 0.000 2.113 87 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 87 F C 1.917 177.674 175.800 -0.071 0.000 1.103 87 F CA 0.987 59.001 58.000 0.023 0.000 1.248 87 F CB -0.561 38.575 39.000 0.227 0.000 0.999 87 F HN -0.095 nan 8.300 nan 0.000 0.475 88 V N 0.981 120.630 119.914 -0.442 0.000 2.287 88 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 88 V C 2.350 178.150 176.094 -0.491 0.000 1.053 88 V CA 2.401 64.273 62.300 -0.713 0.000 1.027 88 V CB -0.806 30.316 31.823 -1.169 0.000 0.646 88 V HN 0.380 nan 8.190 nan 0.000 0.447 89 E N -0.333 119.615 120.200 -0.420 0.000 2.160 89 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 89 E C 2.221 178.723 176.600 -0.164 0.000 0.991 89 E CA 1.504 57.748 56.400 -0.261 0.000 0.810 89 E CB -0.188 29.397 29.700 -0.191 0.000 0.742 89 E HN 0.492 nan 8.360 nan 0.000 0.466 90 V N 1.500 121.318 119.914 -0.159 0.000 2.307 90 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 90 V C 2.325 178.364 176.094 -0.092 0.000 1.045 90 V CA 1.272 63.507 62.300 -0.109 0.000 1.024 90 V CB -0.416 31.355 31.823 -0.086 0.000 0.651 90 V HN 0.289 nan 8.190 nan 0.000 0.449 91 L N 0.424 121.548 121.223 -0.166 0.000 2.043 91 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 91 L C 2.429 179.403 176.870 0.175 0.000 1.075 91 L CA 2.230 57.093 54.840 0.038 0.000 0.752 91 L CB -0.833 41.166 42.059 -0.101 0.000 0.891 91 L HN 0.514 nan 8.230 nan 0.000 0.432 92 N N -0.491 118.208 118.700 -0.002 0.000 2.396 92 N HA -0.159 4.581 4.740 -0.000 0.000 0.180 92 N C 1.602 177.105 175.510 -0.013 0.000 1.028 92 N CA 0.590 53.638 53.050 -0.004 0.000 0.893 92 N CB 0.340 38.770 38.487 -0.095 0.000 0.967 92 N HN 0.352 nan 8.380 nan 0.000 0.440 93 E N -0.057 120.136 120.200 -0.011 0.000 2.102 93 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 93 E C 1.472 178.098 176.600 0.043 0.000 0.971 93 E CA 0.415 56.807 56.400 -0.013 0.000 0.821 93 E CB -0.534 29.154 29.700 -0.020 0.000 0.777 93 E HN 0.407 nan 8.360 nan 0.000 0.460 94 Y N 0.491 120.712 120.300 -0.131 0.000 2.145 94 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 94 Y C 1.819 177.533 175.900 -0.309 0.000 1.145 94 Y CA 1.569 59.502 58.100 -0.279 0.000 1.148 94 Y CB -0.421 37.749 38.460 -0.482 0.000 0.981 94 Y HN -0.068 nan 8.280 nan 0.000 0.507 95 F N -1.490 118.462 119.950 0.003 0.000 2.754 95 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 95 F C 0.463 176.283 175.800 0.033 0.000 1.122 95 F CA 0.825 58.787 58.000 -0.064 0.000 1.400 95 F CB -0.261 38.734 39.000 -0.008 0.000 1.117 95 F HN -0.001 nan 8.300 nan 0.000 0.587 96 H N 2.371 121.489 119.070 0.079 0.000 3.477 96 H HA -0.222 4.334 4.556 -0.000 0.000 0.272 96 H C 0.151 175.509 175.328 0.050 0.000 0.716 96 H CA 0.247 56.317 56.048 0.038 0.000 0.816 96 H CB -0.475 29.287 29.762 -0.001 0.000 1.403 96 H HN 0.408 nan 8.280 nan 0.000 0.299 97 N N 1.117 119.810 118.700 -0.012 0.000 2.689 97 N HA -0.208 4.532 4.740 -0.000 0.000 0.263 97 N C 0.599 176.142 175.510 0.054 0.000 0.987 97 N CA 1.059 54.129 53.050 0.033 0.000 0.782 97 N CB -0.652 37.890 38.487 0.092 0.000 0.903 97 N HN 0.413 nan 8.380 nan 0.000 0.547 98 V N 0.047 119.989 119.914 0.046 0.000 3.178 98 V HA 0.223 4.343 4.120 -0.000 0.000 0.306 98 V C 1.084 177.163 176.094 -0.024 0.000 1.107 98 V CA 0.393 62.702 62.300 0.015 0.000 1.195 98 V CB 0.684 32.517 31.823 0.016 0.000 0.993 98 V HN 0.697 nan 8.190 nan 0.000 0.493 99 C N 2.895 122.157 119.300 -0.063 0.000 3.336 99 C HA 0.528 4.988 4.460 -0.000 0.000 0.339 99 C C 1.263 176.225 174.990 -0.046 0.000 1.468 99 C CA -0.434 58.566 59.018 -0.029 0.000 1.287 99 C CB 1.052 28.787 27.740 -0.009 0.000 1.682 99 C HN 0.929 nan 8.230 nan 0.000 0.451 100 E N 0.033 120.231 120.200 -0.003 0.000 2.086 100 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 100 E C 1.894 178.493 176.600 -0.001 0.000 1.012 100 E CA 1.931 58.331 56.400 0.001 0.000 0.812 100 E CB -0.115 29.597 29.700 0.020 0.000 0.743 100 E HN 0.627 nan 8.360 nan 0.000 0.453 101 L N 0.931 122.173 121.223 0.031 0.000 2.012 101 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 101 L C 2.062 178.987 176.870 0.091 0.000 1.073 101 L CA 1.741 56.653 54.840 0.119 0.000 0.748 101 L CB -0.716 41.411 42.059 0.114 0.000 0.891 101 L HN 0.153 nan 8.230 nan 0.000 0.431 102 D N 0.265 120.614 120.400 -0.085 0.000 2.149 102 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 102 D C 2.235 178.325 176.300 -0.349 0.000 1.001 102 D CA 1.197 55.027 54.000 -0.284 0.000 0.849 102 D CB -0.389 40.046 40.800 -0.608 0.000 0.939 102 D HN 0.290 nan 8.370 nan 0.000 0.449 103 L N 0.027 121.072 121.223 -0.298 0.000 2.275 103 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 103 L C 2.069 178.950 176.870 0.019 0.000 1.119 103 L CA 0.363 55.102 54.840 -0.168 0.000 0.790 103 L CB -0.236 41.751 42.059 -0.120 0.000 0.919 103 L HN 0.028 nan 8.230 nan 0.000 0.443 104 V N -0.947 119.001 119.914 0.056 0.000 2.326 104 V HA -0.118 4.002 4.120 -0.000 0.000 0.237 104 V C 2.033 178.213 176.094 0.144 0.000 1.044 104 V CA 1.208 63.549 62.300 0.068 0.000 1.035 104 V CB -0.489 31.315 31.823 -0.032 0.000 0.675 104 V HN 0.128 nan 8.190 nan 0.000 0.470 105 F N 0.895 120.916 119.950 0.117 0.000 2.307 105 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 105 F C 1.898 177.804 175.800 0.176 0.000 1.076 105 F CA 1.197 59.293 58.000 0.159 0.000 1.383 105 F CB -0.186 38.869 39.000 0.091 0.000 1.055 105 F HN 0.226 nan 8.300 nan 0.000 0.526 106 N N -0.552 118.290 118.700 0.237 0.000 2.204 106 N HA 0.028 4.768 4.740 -0.000 0.000 0.219 106 N C 1.517 176.981 175.510 -0.076 0.000 1.151 106 N CA 0.005 53.078 53.050 0.039 0.000 0.867 106 N CB -0.145 38.449 38.487 0.179 0.000 1.043 106 N HN 0.306 nan 8.380 nan 0.000 0.516 107 F N 1.783 121.788 119.950 0.091 0.000 2.085 107 F HA -0.375 4.152 4.527 -0.000 0.000 0.299 107 F C 2.311 178.273 175.800 0.271 0.000 1.096 107 F CA 1.361 59.455 58.000 0.158 0.000 1.227 107 F CB -1.367 37.738 39.000 0.175 0.000 0.983 107 F HN 0.095 nan 8.300 nan 0.000 0.482 108 Y N 2.305 121.931 120.300 -1.123 0.000 2.256 108 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 108 Y C 2.102 177.958 175.900 -0.073 0.000 1.155 108 Y CA 1.534 59.219 58.100 -0.691 0.000 1.203 108 Y CB -1.234 36.687 38.460 -0.899 0.000 0.980 108 Y HN 0.337 nan 8.280 nan 0.000 0.530 109 K N 0.082 120.173 120.400 -0.514 0.000 2.356 109 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 109 K C 1.708 178.361 176.600 0.089 0.000 1.037 109 K CA 0.805 57.005 56.287 -0.145 0.000 1.014 109 K CB -0.408 31.989 32.500 -0.171 0.000 0.815 109 K HN 0.281 nan 8.250 nan 0.000 0.507 110 V N 1.600 121.625 119.914 0.186 0.000 2.282 110 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 110 V C 1.856 178.075 176.094 0.210 0.000 1.057 110 V CA 1.844 64.285 62.300 0.236 0.000 1.032 110 V CB -0.703 31.233 31.823 0.189 0.000 0.645 110 V HN 0.258 nan 8.190 nan 0.000 0.447 111 Y N 0.773 121.153 120.300 0.133 0.000 2.207 111 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 111 Y C 2.905 178.866 175.900 0.102 0.000 1.156 111 Y CA 2.012 60.188 58.100 0.127 0.000 1.182 111 Y CB -0.969 37.564 38.460 0.122 0.000 0.979 111 Y HN 0.458 nan 8.280 nan 0.000 0.521 112 T N -2.412 112.271 114.554 0.215 0.000 2.951 112 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 112 T C 1.923 176.653 174.700 0.051 0.000 1.073 112 T CA 1.271 63.437 62.100 0.111 0.000 1.134 112 T CB -0.833 68.066 68.868 0.052 0.000 0.884 112 T HN 0.091 nan 8.240 nan 0.000 0.479 113 V N 1.129 121.062 119.914 0.030 0.000 2.244 113 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 113 V C 2.866 179.085 176.094 0.209 0.000 1.042 113 V CA 1.588 63.910 62.300 0.036 0.000 1.006 113 V CB -0.955 30.883 31.823 0.024 0.000 0.641 113 V HN 0.383 nan 8.190 nan 0.000 0.446 114 V N 0.525 120.631 119.914 0.321 0.000 2.250 114 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 114 V C 2.216 178.444 176.094 0.223 0.000 1.060 114 V CA 2.598 65.063 62.300 0.276 0.000 1.030 114 V CB -0.667 31.233 31.823 0.128 0.000 0.643 114 V HN 0.610 nan 8.190 nan 0.000 0.445 115 D N -1.147 119.372 120.400 0.198 0.000 2.350 115 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 115 D C 2.064 178.426 176.300 0.102 0.000 0.968 115 D CA 0.741 54.853 54.000 0.187 0.000 0.894 115 D CB -0.079 40.831 40.800 0.184 0.000 0.909 115 D HN 0.516 nan 8.370 nan 0.000 0.520 116 E N -0.400 119.836 120.200 0.060 0.000 2.216 116 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 116 E C 1.691 178.250 176.600 -0.068 0.000 0.988 116 E CA 0.700 57.099 56.400 -0.001 0.000 0.834 116 E CB 0.157 29.845 29.700 -0.021 0.000 0.772 116 E HN 0.223 nan 8.360 nan 0.000 0.479 117 M N -1.169 118.348 119.600 -0.139 0.000 2.379 117 M HA 0.251 4.731 4.480 -0.000 0.000 0.265 117 M C -0.662 175.136 176.300 -0.836 0.000 1.095 117 M CA 0.113 55.139 55.300 -0.458 0.000 1.075 117 M CB 0.967 33.251 32.600 -0.527 0.000 1.443 117 M HN -0.127 nan 8.290 nan 0.000 0.519 118 F N 0.772 120.730 119.950 0.013 0.000 2.588 118 F HA 0.603 5.130 4.527 -0.000 0.000 0.314 118 F C -1.051 174.774 175.800 0.041 0.000 1.134 118 F CA -1.078 56.912 58.000 -0.017 0.000 0.961 118 F CB 1.950 40.923 39.000 -0.044 0.000 1.239 118 F HN -0.239 nan 8.300 nan 0.000 0.448 119 L N 2.954 124.264 121.223 0.146 0.000 2.505 119 L HA 0.791 5.131 4.340 -0.000 0.000 0.266 119 L C 0.055 176.942 176.870 0.029 0.000 0.954 119 L CA -0.266 54.667 54.840 0.156 0.000 0.852 119 L CB 1.910 44.040 42.059 0.117 0.000 1.282 119 L HN 0.902 nan 8.230 nan 0.000 0.403 120 A N 3.524 126.419 122.820 0.124 0.000 2.925 120 A HA 0.192 4.512 4.320 -0.000 0.000 0.265 120 A C 1.580 179.058 177.584 -0.177 0.000 1.419 120 A CA 1.522 53.598 52.037 0.065 0.000 0.807 120 A CB -2.252 16.784 19.000 0.060 0.000 1.043 120 A HN 2.593 nan 8.150 nan 0.000 0.600 121 G N -2.520 105.835 108.800 -0.742 0.000 2.225 121 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 121 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 121 G C -0.078 174.594 174.900 -0.379 0.000 0.988 121 G CA 0.930 45.614 45.100 -0.693 0.000 0.625 121 G HN 1.186 nan 8.290 nan 0.000 0.527 122 E N -0.075 120.003 120.200 -0.203 0.000 2.222 122 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 122 E C 0.792 177.458 176.600 0.111 0.000 0.963 122 E CA -0.999 55.397 56.400 -0.008 0.000 0.837 122 E CB 1.314 31.018 29.700 0.006 0.000 1.183 122 E HN 0.344 nan 8.360 nan 0.000 0.403 123 I N 1.963 122.657 120.570 0.207 0.000 2.710 123 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 123 I C 1.852 177.971 176.117 0.004 0.000 1.181 123 I CA 0.722 62.117 61.300 0.159 0.000 1.430 123 I CB 0.534 38.590 38.000 0.093 0.000 1.367 123 I HN 0.375 nan 8.210 nan 0.000 0.577 124 R N 3.516 123.958 120.500 -0.096 0.000 2.006 124 R HA 0.222 4.562 4.340 -0.000 0.000 0.181 124 R C 0.143 176.385 176.300 -0.097 0.000 1.617 124 R CA -0.091 55.963 56.100 -0.077 0.000 1.276 124 R CB 0.425 30.691 30.300 -0.057 0.000 1.107 124 R HN 0.521 nan 8.270 nan 0.000 0.474 125 E N 0.354 120.469 120.200 -0.141 0.000 2.204 125 E HA 0.151 4.501 4.350 -0.000 0.000 0.276 125 E C -0.109 176.404 176.600 -0.145 0.000 0.974 125 E CA 0.021 56.352 56.400 -0.115 0.000 0.815 125 E CB 2.184 31.830 29.700 -0.090 0.000 1.119 125 E HN 0.478 nan 8.360 nan 0.000 0.393 126 T N -1.939 112.559 114.554 -0.093 0.000 2.978 126 T HA 0.047 4.397 4.350 -0.000 0.000 0.248 126 T C 1.137 175.808 174.700 -0.047 0.000 1.018 126 T CA -0.212 61.842 62.100 -0.075 0.000 1.026 126 T CB 0.179 69.015 68.868 -0.054 0.000 1.032 126 T HN 0.187 nan 8.240 nan 0.000 0.485 127 S N 2.161 117.836 115.700 -0.042 0.000 2.519 127 S HA 0.078 4.548 4.470 -0.000 0.000 0.320 127 S C 1.379 175.962 174.600 -0.029 0.000 1.179 127 S CA -0.411 57.771 58.200 -0.029 0.000 1.173 127 S CB -0.047 63.138 63.200 -0.026 0.000 1.224 127 S HN 0.446 nan 8.310 nan 0.000 0.542 128 Q N 2.570 122.358 119.800 -0.021 0.000 2.217 128 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 128 Q C 1.957 177.944 176.000 -0.022 0.000 0.988 128 Q CA 2.202 57.992 55.803 -0.022 0.000 0.878 128 Q CB -0.442 28.286 28.738 -0.017 0.000 0.909 128 Q HN 0.745 nan 8.270 nan 0.000 0.424 129 T N 1.260 115.804 114.554 -0.017 0.000 2.643 129 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 129 T C 1.646 176.336 174.700 -0.017 0.000 1.045 129 T CA 1.419 63.510 62.100 -0.014 0.000 1.155 129 T CB -0.118 68.744 68.868 -0.011 0.000 0.863 129 T HN 0.311 nan 8.240 nan 0.000 0.420 130 K N 0.780 121.168 120.400 -0.020 0.000 2.062 130 K HA 0.074 4.393 4.320 -0.000 0.000 0.205 130 K C 2.474 179.056 176.600 -0.029 0.000 1.051 130 K CA 0.782 57.056 56.287 -0.022 0.000 0.941 130 K CB -0.841 31.646 32.500 -0.022 0.000 0.719 130 K HN 0.169 nan 8.250 nan 0.000 0.440 131 V N 2.282 122.174 119.914 -0.038 0.000 2.392 131 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 131 V C 1.949 178.009 176.094 -0.058 0.000 1.059 131 V CA 1.501 63.770 62.300 -0.051 0.000 1.051 131 V CB -0.258 31.531 31.823 -0.057 0.000 0.658 131 V HN 0.271 nan 8.190 nan 0.000 0.455 132 L N -0.296 120.903 121.223 -0.041 0.000 2.072 132 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 132 L C 2.642 179.505 176.870 -0.012 0.000 1.079 132 L CA 2.041 56.865 54.840 -0.027 0.000 0.752 132 L CB -0.677 41.376 42.059 -0.010 0.000 0.906 132 L HN 0.335 nan 8.230 nan 0.000 0.436 133 K N 0.170 120.563 120.400 -0.012 0.000 2.113 133 K HA -0.302 4.018 4.320 -0.000 0.000 0.208 133 K C 2.143 178.740 176.600 -0.006 0.000 1.047 133 K CA 1.956 58.240 56.287 -0.005 0.000 0.928 133 K CB 0.074 32.570 32.500 -0.007 0.000 0.716 133 K HN 0.150 nan 8.250 nan 0.000 0.446 134 Q N 0.749 120.538 119.800 -0.018 0.000 2.062 134 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 134 Q C 2.030 178.016 176.000 -0.024 0.000 0.967 134 Q CA 1.258 57.049 55.803 -0.020 0.000 0.832 134 Q CB -0.136 28.586 28.738 -0.028 0.000 0.899 134 Q HN 0.359 nan 8.270 nan 0.000 0.442 135 L N 0.113 121.301 121.223 -0.058 0.000 2.129 135 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 135 L C 2.115 179.011 176.870 0.044 0.000 1.087 135 L CA 1.022 55.806 54.840 -0.095 0.000 0.757 135 L CB -0.409 41.481 42.059 -0.282 0.000 0.896 135 L HN 0.345 nan 8.230 nan 0.000 0.434 136 L N -1.341 119.913 121.223 0.051 0.000 2.446 136 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 136 L C 2.432 179.324 176.870 0.037 0.000 1.116 136 L CA 0.166 55.044 54.840 0.063 0.000 0.844 136 L CB -0.227 41.858 42.059 0.044 0.000 0.970 136 L HN 0.384 nan 8.230 nan 0.000 0.457 137 M N 0.695 120.309 119.600 0.023 0.000 2.160 137 M HA 0.017 4.496 4.480 -0.000 0.000 0.264 137 M C 1.238 177.551 176.300 0.023 0.000 1.073 137 M CA 1.259 56.570 55.300 0.018 0.000 1.142 137 M CB -0.207 32.399 32.600 0.010 0.000 1.358 137 M HN 0.006 nan 8.290 nan 0.000 0.422 138 L N 0.749 121.987 121.223 0.025 0.000 2.435 138 L HA -0.093 4.247 4.340 -0.000 0.000 0.258 138 L C 1.441 178.343 176.870 0.054 0.000 1.257 138 L CA 0.523 55.384 54.840 0.036 0.000 0.823 138 L CB -0.356 41.721 42.059 0.031 0.000 1.111 138 L HN 0.564 nan 8.230 nan 0.000 0.543 139 Q N -0.487 119.353 119.800 0.066 0.000 2.963 139 Q HA -0.288 4.052 4.340 -0.000 0.000 0.171 139 Q C 1.322 177.346 176.000 0.040 0.000 1.703 139 Q CA 1.686 57.531 55.803 0.069 0.000 1.023 139 Q CB -1.639 27.154 28.738 0.092 0.000 0.933 139 Q HN 0.840 nan 8.270 nan 0.000 0.964 140 S N -0.569 115.151 115.700 0.033 0.000 2.558 140 S HA 0.260 4.730 4.470 -0.000 0.000 0.217 140 S C 0.617 175.230 174.600 0.022 0.000 0.975 140 S CA -0.117 58.096 58.200 0.021 0.000 0.912 140 S CB 0.087 63.297 63.200 0.016 0.000 0.776 140 S HN 0.348 nan 8.310 nan 0.000 0.526 141 L N 2.467 123.707 121.223 0.028 0.000 2.331 141 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 141 L C 0.794 177.680 176.870 0.027 0.000 1.106 141 L CA -0.468 54.388 54.840 0.026 0.000 0.824 141 L CB 0.860 42.937 42.059 0.030 0.000 1.142 141 L HN 0.317 nan 8.230 nan 0.000 0.443 142 E N 0.000 120.212 120.200 0.020 0.000 2.725 142 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 142 E CA 0.000 56.411 56.400 0.018 0.000 0.976 142 E CB 0.000 29.707 29.700 0.012 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440