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 3owq_1_A DATA FIRST_RESID 70 DATA SEQUENCE KKPFSVLLXG SDXXXXXXNG RADTIILATA NKQQNAVEXV SIPRDTKVDY DATA SEQUENCE GNXDIGKINA SYSNGGPSGT VSAVEKLXPG VPVDYFISIN XEGFKDLVDA DATA SEQUENCE VGGITVYNDI DLTEVNSKFV KGNITLNGTD ALQYVRIRHE DPRGDFGRQD DATA SEQUENCE RQRDVIIGIA NKVISXXXXX XXESIXKAVG DNFQTNXTLT DITSXATNYS DATA SEQUENCE SVLKNVDSQE LKGEGEXIYS ESYGFDLYYF APDETDLERV INXFKKSLDI DATA SEQUENCE T 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 70 K HA 0.000 nan 4.320 nan 0.000 0.191 70 K C 0.000 176.750 176.600 0.250 0.000 0.988 70 K CA 0.000 56.343 56.287 0.094 0.000 0.838 70 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 71 K N 3.194 123.739 120.400 0.242 0.000 2.485 71 K HA 0.118 4.435 4.320 -0.005 0.000 0.277 71 K C -2.096 174.722 176.600 0.364 0.000 0.990 71 K CA -1.030 55.400 56.287 0.238 0.000 0.994 71 K CB 0.358 32.955 32.500 0.163 0.000 0.906 71 K HN 0.134 nan 8.250 nan 0.000 0.488 72 P HA 0.156 nan 4.420 nan 0.000 0.274 72 P C -0.936 176.522 177.300 0.263 0.000 1.237 72 P CA -0.187 63.076 63.100 0.273 0.000 0.793 72 P CB 0.359 32.144 31.700 0.142 0.000 0.977 73 F N -1.985 117.924 119.950 -0.068 0.000 2.685 73 F HA 0.703 5.228 4.527 -0.003 0.000 0.315 73 F C -0.747 175.010 175.800 -0.071 0.000 1.126 73 F CA -1.372 56.581 58.000 -0.078 0.000 0.950 73 F CB 0.695 39.661 39.000 -0.057 0.000 1.360 73 F HN 0.388 nan 8.300 nan 0.000 0.469 74 S N 0.673 116.309 115.700 -0.106 0.000 2.689 74 S HA 0.903 5.370 4.470 -0.005 0.000 0.306 74 S C -1.226 173.371 174.600 -0.005 0.000 1.104 74 S CA -0.497 57.584 58.200 -0.199 0.000 0.973 74 S CB 1.729 64.789 63.200 -0.233 0.000 1.121 74 S HN 1.941 nan 8.310 nan 0.000 0.523 75 V N 1.352 121.251 119.914 -0.025 0.000 2.737 75 V HA 0.541 4.658 4.120 -0.005 0.000 0.298 75 V C -1.834 174.291 176.094 0.052 0.000 1.163 75 V CA -0.803 61.566 62.300 0.115 0.000 0.925 75 V CB 1.596 33.547 31.823 0.212 0.000 1.037 75 V HN 1.027 nan 8.190 nan 0.000 0.433 76 L N 7.537 128.814 121.223 0.091 0.000 2.283 76 L HA 0.595 4.932 4.340 -0.005 0.000 0.287 76 L C -0.266 176.662 176.870 0.098 0.000 1.073 76 L CA 0.456 55.336 54.840 0.066 0.000 0.822 76 L CB 0.586 42.686 42.059 0.068 0.000 1.186 76 L HN 0.718 nan 8.230 nan 0.000 0.436 80 S N 0.501 116.077 115.700 -0.207 0.000 2.561 80 S HA 0.873 5.340 4.470 -0.005 0.000 0.282 80 S C -0.416 174.088 174.600 -0.160 0.000 1.123 80 S CA 0.418 58.451 58.200 -0.278 0.000 1.011 80 S CB 1.281 64.254 63.200 -0.378 0.000 1.244 80 S HN 1.179 nan 8.310 nan 0.000 0.503 89 G N 0.387 109.253 108.800 0.110 0.000 2.636 89 G HA2 0.558 4.515 3.960 -0.005 0.000 0.246 89 G HA3 0.558 4.515 3.960 -0.005 0.000 0.246 89 G C -0.673 174.274 174.900 0.079 0.000 1.216 89 G CA 0.018 45.182 45.100 0.106 0.000 0.854 89 G HN 0.547 nan 8.290 nan 0.000 0.572 90 R N -0.766 119.665 120.500 -0.114 0.000 2.799 90 R HA 0.580 4.917 4.340 -0.005 0.000 0.270 90 R C -0.946 175.136 176.300 -0.364 0.000 1.010 90 R CA -0.907 55.115 56.100 -0.130 0.000 0.916 90 R CB 2.195 32.462 30.300 -0.055 0.000 1.228 90 R HN 0.583 nan 8.270 nan 0.000 0.469 91 A N 1.353 124.041 122.820 -0.219 0.000 2.838 91 A HA 0.203 4.520 4.320 -0.005 0.000 0.337 91 A C 0.027 177.535 177.584 -0.127 0.000 1.383 91 A CA -0.535 51.366 52.037 -0.227 0.000 0.985 91 A CB -0.104 18.850 19.000 -0.077 0.000 1.157 91 A HN 0.709 nan 8.150 nan 0.000 0.497 92 D N 0.840 121.155 120.400 -0.142 0.000 2.350 92 D HA -0.035 4.602 4.640 -0.005 0.000 0.216 92 D C -0.047 176.197 176.300 -0.093 0.000 0.968 92 D CA 1.306 55.246 54.000 -0.100 0.000 0.894 92 D CB 0.335 41.074 40.800 -0.101 0.000 0.909 92 D HN 0.421 nan 8.370 nan 0.000 0.520 93 T N 0.608 115.103 114.554 -0.099 0.000 3.032 93 T HA 0.516 4.863 4.350 -0.005 0.000 0.312 93 T C -0.364 174.297 174.700 -0.065 0.000 1.078 93 T CA -0.515 61.533 62.100 -0.086 0.000 1.028 93 T CB 2.162 70.967 68.868 -0.105 0.000 1.091 93 T HN -0.138 nan 8.240 nan 0.000 0.457 94 I N 3.998 124.543 120.570 -0.043 0.000 2.497 94 I HA 0.497 4.664 4.170 -0.005 0.000 0.284 94 I C -0.964 175.152 176.117 -0.001 0.000 1.060 94 I CA -0.643 60.647 61.300 -0.018 0.000 1.071 94 I CB 1.582 39.578 38.000 -0.006 0.000 1.216 94 I HN 0.456 nan 8.210 nan 0.000 0.442 95 I N 6.390 126.965 120.570 0.010 0.000 2.465 95 I HA 0.403 4.570 4.170 -0.005 0.000 0.291 95 I C -0.953 175.186 176.117 0.037 0.000 1.014 95 I CA -0.812 60.507 61.300 0.031 0.000 1.093 95 I CB 2.469 40.486 38.000 0.029 0.000 1.267 95 I HN 0.317 nan 8.210 nan 0.000 0.431 96 L N 5.940 127.199 121.223 0.060 0.000 2.317 96 L HA 0.863 5.200 4.340 -0.005 0.000 0.281 96 L C -0.569 176.335 176.870 0.057 0.000 1.024 96 L CA -0.157 54.675 54.840 -0.013 0.000 0.810 96 L CB 1.505 43.496 42.059 -0.114 0.000 1.240 96 L HN 0.794 nan 8.230 nan 0.000 0.427 97 A N 2.589 125.382 122.820 -0.044 0.000 2.539 97 A HA 0.811 5.128 4.320 -0.005 0.000 0.296 97 A C -0.678 176.851 177.584 -0.092 0.000 1.073 97 A CA -0.334 51.721 52.037 0.030 0.000 0.700 97 A CB 1.843 20.853 19.000 0.017 0.000 1.296 97 A HN 0.732 nan 8.150 nan 0.000 0.405 98 T N -0.929 113.630 114.554 0.007 0.000 2.881 98 T HA 0.783 5.130 4.350 -0.005 0.000 0.290 98 T C -0.383 174.212 174.700 -0.176 0.000 1.000 98 T CA 0.017 62.041 62.100 -0.127 0.000 0.978 98 T CB 1.496 70.404 68.868 0.067 0.000 0.997 98 T HN 1.878 nan 8.240 nan 0.000 0.443 99 A N 3.049 125.603 122.820 -0.444 0.000 2.324 99 A HA 0.808 5.125 4.320 -0.005 0.000 0.330 99 A C -0.204 177.305 177.584 -0.125 0.000 1.165 99 A CA -0.862 50.981 52.037 -0.323 0.000 0.813 99 A CB 0.888 19.533 19.000 -0.591 0.000 1.197 99 A HN 0.882 nan 8.150 nan 0.000 0.484 100 N N 1.684 120.431 118.700 0.079 0.000 2.533 100 N HA 0.144 4.881 4.740 -0.005 0.000 0.289 100 N C 0.105 175.744 175.510 0.216 0.000 1.103 100 N CA -0.393 52.757 53.050 0.167 0.000 0.877 100 N CB 1.940 40.486 38.487 0.099 0.000 1.419 100 N HN 0.534 nan 8.380 nan 0.000 0.517 101 K N 2.687 123.264 120.400 0.294 0.000 2.026 101 K HA -0.115 4.202 4.320 -0.005 0.000 0.208 101 K C 1.322 177.978 176.600 0.094 0.000 1.048 101 K CA 2.078 58.462 56.287 0.162 0.000 0.929 101 K CB 0.155 32.688 32.500 0.056 0.000 0.713 101 K HN 0.527 nan 8.250 nan 0.000 0.439 102 Q N 0.474 120.330 119.800 0.094 0.000 1.891 102 Q HA -0.135 4.202 4.340 -0.005 0.000 0.214 102 Q C 2.229 178.264 176.000 0.059 0.000 0.995 102 Q CA 2.090 57.932 55.803 0.064 0.000 0.866 102 Q CB -0.535 28.241 28.738 0.064 0.000 0.931 102 Q HN 0.355 nan 8.270 nan 0.000 0.422 103 Q N 0.485 120.323 119.800 0.062 0.000 2.268 103 Q HA -0.206 4.131 4.340 -0.005 0.000 0.210 103 Q C -0.027 176.004 176.000 0.052 0.000 0.988 103 Q CA 0.873 56.707 55.803 0.051 0.000 0.883 103 Q CB -0.261 28.507 28.738 0.050 0.000 0.911 103 Q HN 0.424 nan 8.270 nan 0.000 0.430 104 N N -0.787 117.955 118.700 0.070 0.000 2.738 104 N HA -0.196 4.541 4.740 -0.005 0.000 0.249 104 N C -1.550 173.999 175.510 0.065 0.000 1.047 104 N CA 0.488 53.581 53.050 0.072 0.000 0.707 104 N CB -0.774 37.744 38.487 0.052 0.000 0.937 104 N HN 0.292 nan 8.380 nan 0.000 0.545 105 A N -0.498 122.363 122.820 0.067 0.000 2.604 105 A HA 0.639 4.956 4.320 -0.005 0.000 0.295 105 A C -0.603 177.008 177.584 0.044 0.000 1.067 105 A CA -0.463 51.605 52.037 0.052 0.000 0.683 105 A CB 1.922 20.945 19.000 0.037 0.000 1.281 105 A HN 0.086 nan 8.150 nan 0.000 0.407 106 V N 1.429 121.367 119.914 0.039 0.000 2.427 106 V HA 0.581 4.698 4.120 -0.005 0.000 0.286 106 V C 0.162 176.279 176.094 0.038 0.000 1.034 106 V CA -0.140 62.176 62.300 0.027 0.000 0.893 106 V CB 1.310 33.151 31.823 0.031 0.000 0.982 106 V HN 1.014 nan 8.190 nan 0.000 0.452 110 S N 4.812 120.552 115.700 0.067 0.000 2.430 110 S HA 0.742 5.209 4.470 -0.005 0.000 0.289 110 S C -0.419 174.187 174.600 0.009 0.000 1.143 110 S CA -0.539 57.678 58.200 0.028 0.000 1.067 110 S CB 0.959 64.157 63.200 -0.003 0.000 0.964 110 S HN 1.294 nan 8.310 nan 0.000 0.485 111 I N 1.038 121.617 120.570 0.015 0.000 2.371 111 I HA 0.546 4.713 4.170 -0.005 0.000 0.290 111 I C -2.863 173.211 176.117 -0.072 0.000 1.028 111 I CA -2.331 58.970 61.300 0.003 0.000 1.345 111 I CB 0.103 38.133 38.000 0.051 0.000 1.407 111 I HN 0.300 nan 8.210 nan 0.000 0.501 112 P HA 0.060 nan 4.420 nan 0.000 0.264 112 P C -0.005 177.225 177.300 -0.117 0.000 1.183 112 P CA -0.055 62.880 63.100 -0.276 0.000 0.763 112 P CB 0.403 31.656 31.700 -0.744 0.000 0.807 113 R N 2.009 122.463 120.500 -0.077 0.000 2.241 113 R HA -0.080 4.257 4.340 -0.005 0.000 0.224 113 R C 0.364 176.674 176.300 0.016 0.000 1.101 113 R CA 1.297 57.382 56.100 -0.024 0.000 0.995 113 R CB -0.505 29.777 30.300 -0.030 0.000 0.870 113 R HN 0.388 nan 8.270 nan 0.000 0.463 114 D N 0.929 121.352 120.400 0.038 0.000 2.349 114 D HA 0.029 4.666 4.640 -0.005 0.000 0.214 114 D C -0.260 176.100 176.300 0.100 0.000 1.063 114 D CA 0.239 54.277 54.000 0.063 0.000 0.847 114 D CB 0.457 41.349 40.800 0.154 0.000 0.933 114 D HN 0.115 nan 8.370 nan 0.000 0.513 115 T N 2.078 116.720 114.554 0.147 0.000 2.800 115 T HA -0.093 4.254 4.350 -0.005 0.000 0.283 115 T C 0.548 175.335 174.700 0.146 0.000 0.999 115 T CA 0.452 62.683 62.100 0.219 0.000 1.176 115 T CB 0.804 69.788 68.868 0.194 0.000 0.973 115 T HN 0.057 nan 8.240 nan 0.000 0.519 116 K N 2.906 123.388 120.400 0.135 0.000 2.436 116 K HA 0.316 4.633 4.320 -0.005 0.000 0.275 116 K C -0.262 176.302 176.600 -0.059 0.000 0.999 116 K CA -0.514 55.808 56.287 0.059 0.000 0.980 116 K CB 0.333 32.794 32.500 -0.066 0.000 0.919 116 K HN 0.465 nan 8.250 nan 0.000 0.484 117 V N 0.917 120.731 119.914 -0.166 0.000 2.733 117 V HA 0.390 4.507 4.120 -0.005 0.000 0.306 117 V C -1.346 174.472 176.094 -0.459 0.000 1.084 117 V CA -0.982 61.160 62.300 -0.263 0.000 0.905 117 V CB 1.858 33.530 31.823 -0.252 0.000 1.010 117 V HN 0.814 nan 8.190 nan 0.000 0.424 118 D N 3.542 123.742 120.400 -0.333 0.000 2.304 118 D HA 0.490 5.127 4.640 -0.005 0.000 0.247 118 D C -0.328 175.785 176.300 -0.312 0.000 1.089 118 D CA 0.194 54.014 54.000 -0.301 0.000 0.910 118 D CB 1.237 41.948 40.800 -0.148 0.000 1.199 118 D HN 0.676 nan 8.370 nan 0.000 0.426 119 Y N 0.497 120.773 120.300 -0.041 0.000 2.483 119 Y HA 0.392 4.939 4.550 -0.005 0.000 0.258 119 Y C 1.208 177.088 175.900 -0.033 0.000 1.083 119 Y CA 0.489 58.569 58.100 -0.034 0.000 1.283 119 Y CB 0.605 39.044 38.460 -0.036 0.000 1.178 119 Y HN 0.627 nan 8.280 nan 0.000 0.515 120 G N 0.076 108.931 108.800 0.092 0.000 2.353 120 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.615 120 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.615 120 G C -0.876 174.043 174.900 0.033 0.000 1.280 120 G CA -0.803 44.322 45.100 0.042 0.000 1.000 120 G HN 0.280 nan 8.290 nan 0.000 0.516 124 I N -1.530 119.008 120.570 -0.054 0.000 3.205 124 I HA 0.988 5.155 4.170 -0.005 0.000 0.310 124 I C 0.426 176.462 176.117 -0.134 0.000 1.089 124 I CA -0.697 60.466 61.300 -0.229 0.000 1.023 124 I CB 1.280 39.048 38.000 -0.388 0.000 1.269 124 I HN 0.420 nan 8.210 nan 0.000 0.512 125 G N 1.120 109.805 108.800 -0.191 0.000 2.550 125 G HA2 0.418 4.375 3.960 -0.005 0.000 0.293 125 G HA3 0.418 4.375 3.960 -0.005 0.000 0.293 125 G C -1.721 173.302 174.900 0.205 0.000 1.402 125 G CA -0.925 44.233 45.100 0.096 0.000 0.784 125 G HN 0.660 nan 8.290 nan 0.000 0.482 126 K N 0.367 120.889 120.400 0.203 0.000 2.138 126 K HA 0.380 4.697 4.320 -0.005 0.000 0.263 126 K C 0.859 177.515 176.600 0.094 0.000 0.965 126 K CA -1.009 55.356 56.287 0.131 0.000 0.868 126 K CB 2.441 34.965 32.500 0.041 0.000 1.083 126 K HN 0.243 nan 8.250 nan 0.000 0.443 127 I N 3.348 123.961 120.570 0.072 0.000 2.361 127 I HA -0.267 3.900 4.170 -0.005 0.000 0.251 127 I C 1.540 177.698 176.117 0.069 0.000 1.133 127 I CA 1.762 63.099 61.300 0.061 0.000 1.413 127 I CB -0.745 37.285 38.000 0.051 0.000 1.073 127 I HN 0.742 nan 8.210 nan 0.000 0.424 128 N N 2.021 120.754 118.700 0.055 0.000 2.272 128 N HA -0.142 4.595 4.740 -0.005 0.000 0.185 128 N C 1.507 177.064 175.510 0.077 0.000 1.014 128 N CA 1.543 54.618 53.050 0.042 0.000 0.870 128 N CB -0.751 37.743 38.487 0.012 0.000 0.975 128 N HN 0.260 nan 8.380 nan 0.000 0.433 129 A N 0.021 122.902 122.820 0.102 0.000 2.238 129 A HA 0.105 4.422 4.320 -0.005 0.000 0.208 129 A C 1.951 179.623 177.584 0.146 0.000 1.177 129 A CA 0.581 52.693 52.037 0.126 0.000 0.804 129 A CB -0.760 18.322 19.000 0.136 0.000 0.823 129 A HN 0.514 nan 8.150 nan 0.000 0.482 130 S N -1.942 113.845 115.700 0.145 0.000 2.555 130 S HA -0.109 4.358 4.470 -0.005 0.000 0.230 130 S C 1.559 176.214 174.600 0.092 0.000 0.978 130 S CA 0.731 59.004 58.200 0.122 0.000 0.934 130 S CB -0.678 62.581 63.200 0.098 0.000 0.766 130 S HN 0.569 nan 8.310 nan 0.000 0.533 131 Y N 2.825 123.118 120.300 -0.012 0.000 2.314 131 Y HA 0.004 4.551 4.550 -0.005 0.000 0.293 131 Y C 2.488 178.368 175.900 -0.033 0.000 1.129 131 Y CA 0.978 59.055 58.100 -0.038 0.000 1.201 131 Y CB -0.436 38.002 38.460 -0.035 0.000 0.999 131 Y HN 0.289 nan 8.280 nan 0.000 0.541 132 S N 0.149 115.904 115.700 0.092 0.000 2.383 132 S HA -0.209 4.258 4.470 -0.005 0.000 0.229 132 S C 1.018 175.585 174.600 -0.056 0.000 1.030 132 S CA 1.084 59.298 58.200 0.024 0.000 1.002 132 S CB -0.518 62.698 63.200 0.026 0.000 0.829 132 S HN 0.420 nan 8.310 nan 0.000 0.467 133 N N 1.011 119.670 118.700 -0.069 0.000 2.482 133 N HA 0.212 4.949 4.740 -0.005 0.000 0.242 133 N C 0.668 176.097 175.510 -0.136 0.000 1.100 133 N CA 0.717 53.713 53.050 -0.091 0.000 0.946 133 N CB 0.208 38.654 38.487 -0.068 0.000 1.227 133 N HN 0.400 nan 8.380 nan 0.000 0.508 134 G N 2.395 111.108 108.800 -0.145 0.000 2.143 134 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.248 134 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.248 134 G C 0.789 175.521 174.900 -0.281 0.000 0.991 134 G CA 0.437 45.436 45.100 -0.169 0.000 0.689 134 G HN 1.270 nan 8.290 nan 0.000 0.522 135 G N -0.328 108.220 108.800 -0.421 0.000 2.509 135 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.259 135 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.259 135 G C -0.460 173.758 174.900 -1.138 0.000 1.169 135 G CA 0.922 45.541 45.100 -0.801 0.000 0.953 135 G HN 0.971 nan 8.290 nan 0.000 0.563 136 P HA -0.042 nan 4.420 nan 0.000 0.218 136 P C 2.206 179.159 177.300 -0.578 0.000 1.152 136 P CA 3.166 65.876 63.100 -0.650 0.000 0.826 136 P CB -0.409 30.940 31.700 -0.585 0.000 0.790 137 S N 0.082 115.431 115.700 -0.584 0.000 2.387 137 S HA -0.159 4.308 4.470 -0.005 0.000 0.230 137 S C 2.431 176.894 174.600 -0.227 0.000 1.035 137 S CA 1.649 59.626 58.200 -0.372 0.000 1.014 137 S CB -2.139 60.938 63.200 -0.205 0.000 0.836 137 S HN 0.244 nan 8.310 nan 0.000 0.466 138 G N 1.556 110.218 108.800 -0.230 0.000 2.459 138 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.217 138 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.217 138 G C 1.518 176.372 174.900 -0.077 0.000 1.183 138 G CA 1.529 46.548 45.100 -0.135 0.000 0.776 138 G HN 0.560 nan 8.290 nan 0.000 0.552 139 T N 0.788 115.298 114.554 -0.074 0.000 2.746 139 T HA -0.113 4.234 4.350 -0.005 0.000 0.267 139 T C 2.512 177.196 174.700 -0.026 0.000 1.039 139 T CA 1.149 63.247 62.100 -0.004 0.000 1.142 139 T CB -0.310 68.593 68.868 0.058 0.000 0.866 139 T HN 0.051 nan 8.240 nan 0.000 0.444 140 V N 1.693 121.562 119.914 -0.074 0.000 2.324 140 V HA -0.205 3.912 4.120 -0.005 0.000 0.250 140 V C 2.645 178.721 176.094 -0.030 0.000 1.060 140 V CA 2.016 64.286 62.300 -0.050 0.000 1.042 140 V CB -0.746 31.038 31.823 -0.065 0.000 0.650 140 V HN 0.468 nan 8.190 nan 0.000 0.450 141 S N -0.117 115.562 115.700 -0.034 0.000 2.423 141 S HA -0.055 4.412 4.470 -0.005 0.000 0.231 141 S C 2.071 176.670 174.600 -0.002 0.000 1.014 141 S CA 1.143 59.333 58.200 -0.017 0.000 0.965 141 S CB -0.276 62.913 63.200 -0.018 0.000 0.785 141 S HN 0.665 nan 8.310 nan 0.000 0.495 142 A N 0.832 123.655 122.820 0.005 0.000 1.975 142 A HA 0.123 4.440 4.320 -0.005 0.000 0.215 142 A C 2.178 179.768 177.584 0.010 0.000 1.170 142 A CA 0.729 52.776 52.037 0.017 0.000 0.656 142 A CB -0.448 18.573 19.000 0.035 0.000 0.821 142 A HN 0.342 nan 8.150 nan 0.000 0.449 143 V N 0.181 120.098 119.914 0.004 0.000 2.591 143 V HA -0.173 3.945 4.120 -0.005 0.000 0.249 143 V C 2.226 178.315 176.094 -0.008 0.000 1.053 143 V CA 1.927 64.227 62.300 0.001 0.000 1.068 143 V CB -0.625 31.192 31.823 -0.009 0.000 0.689 143 V HN 0.605 nan 8.190 nan 0.000 0.462 144 E N 0.074 120.266 120.200 -0.014 0.000 2.158 144 E HA -0.184 4.163 4.350 -0.005 0.000 0.191 144 E C 2.185 178.781 176.600 -0.007 0.000 0.982 144 E CA 0.785 57.174 56.400 -0.018 0.000 0.823 144 E CB -0.025 29.663 29.700 -0.020 0.000 0.766 144 E HN 0.500 nan 8.360 nan 0.000 0.468 145 K N 0.820 121.219 120.400 -0.003 0.000 2.155 145 K HA -0.079 4.238 4.320 -0.005 0.000 0.203 145 K C 1.139 177.739 176.600 -0.000 0.000 1.052 145 K CA 0.122 56.408 56.287 -0.002 0.000 0.948 145 K CB 0.046 32.545 32.500 -0.001 0.000 0.728 145 K HN -0.058 nan 8.250 nan 0.000 0.448 149 G N 0.619 109.431 108.800 0.020 0.000 2.404 149 G HA2 0.024 3.981 3.960 -0.005 0.000 0.215 149 G HA3 0.024 3.981 3.960 -0.005 0.000 0.215 149 G C 0.512 175.420 174.900 0.014 0.000 1.174 149 G CA 0.828 45.941 45.100 0.022 0.000 0.780 149 G HN 0.249 nan 8.290 nan 0.000 0.537 150 V N 3.347 123.269 119.914 0.013 0.000 2.585 150 V HA 0.272 4.389 4.120 -0.005 0.000 0.296 150 V C -1.676 174.383 176.094 -0.059 0.000 1.035 150 V CA -1.236 61.048 62.300 -0.027 0.000 1.084 150 V CB 1.013 32.800 31.823 -0.061 0.000 0.953 150 V HN 0.265 nan 8.190 nan 0.000 0.483 151 P HA 0.433 nan 4.420 nan 0.000 0.303 151 P C -1.057 176.178 177.300 -0.109 0.000 1.350 151 P CA -0.513 62.543 63.100 -0.073 0.000 0.880 151 P CB 2.000 33.667 31.700 -0.055 0.000 1.018 152 V N 4.120 123.978 119.914 -0.094 0.000 2.348 152 V HA 0.088 4.205 4.120 -0.005 0.000 0.270 152 V C 1.082 177.111 176.094 -0.108 0.000 1.037 152 V CA 0.071 62.315 62.300 -0.094 0.000 0.872 152 V CB 0.899 32.694 31.823 -0.046 0.000 1.002 152 V HN 0.539 nan 8.190 nan 0.000 0.464 153 D N 3.033 123.327 120.400 -0.176 0.000 2.120 153 D HA 0.015 4.652 4.640 -0.005 0.000 0.202 153 D C -0.036 175.910 176.300 -0.589 0.000 0.972 153 D CA 1.757 55.500 54.000 -0.427 0.000 0.837 153 D CB 0.298 40.774 40.800 -0.539 0.000 0.989 153 D HN 0.523 nan 8.370 nan 0.000 0.469 154 Y N -1.065 119.285 120.300 0.083 0.000 2.633 154 Y HA 0.431 4.979 4.550 -0.004 0.000 0.339 154 Y C -0.347 175.618 175.900 0.108 0.000 1.045 154 Y CA -1.593 56.528 58.100 0.035 0.000 1.098 154 Y CB 1.377 39.849 38.460 0.019 0.000 1.296 154 Y HN -0.199 nan 8.280 nan 0.000 0.494 155 F N 0.623 120.692 119.950 0.199 0.000 2.613 155 F HA 0.817 5.342 4.527 -0.003 0.000 0.310 155 F C -1.928 173.900 175.800 0.047 0.000 1.085 155 F CA -1.698 56.356 58.000 0.089 0.000 0.945 155 F CB 1.857 40.888 39.000 0.051 0.000 1.298 155 F HN 0.340 nan 8.300 nan 0.000 0.455 156 I N 3.193 123.947 120.570 0.308 0.000 2.599 156 I HA 0.401 4.568 4.170 -0.005 0.000 0.285 156 I C -1.760 174.351 176.117 -0.011 0.000 1.168 156 I CA 0.131 61.445 61.300 0.023 0.000 1.060 156 I CB 1.333 39.272 38.000 -0.101 0.000 1.249 156 I HN 0.837 nan 8.210 nan 0.000 0.442 157 S N 8.155 123.842 115.700 -0.021 0.000 2.501 157 S HA 0.920 5.387 4.470 -0.005 0.000 0.301 157 S C -0.748 173.767 174.600 -0.142 0.000 1.096 157 S CA -0.455 57.727 58.200 -0.030 0.000 1.063 157 S CB 1.303 64.576 63.200 0.121 0.000 1.042 157 S HN 0.512 nan 8.310 nan 0.000 0.494 158 I N 2.100 122.619 120.570 -0.083 0.000 2.802 158 I HA 0.586 4.753 4.170 -0.005 0.000 0.298 158 I C -0.358 175.765 176.117 0.011 0.000 1.176 158 I CA -0.947 60.348 61.300 -0.009 0.000 1.025 158 I CB 1.743 39.784 38.000 0.069 0.000 1.243 158 I HN 0.646 nan 8.210 nan 0.000 0.424 162 G N 1.656 110.549 108.800 0.154 0.000 2.469 162 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.220 162 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.220 162 G C 1.398 176.430 174.900 0.221 0.000 1.136 162 G CA 1.328 46.541 45.100 0.189 0.000 0.759 162 G HN 0.191 nan 8.290 nan 0.000 0.562 163 F N 1.629 121.632 119.950 0.088 0.000 2.031 163 F HA -0.016 4.508 4.527 -0.005 0.000 0.295 163 F C 2.730 178.572 175.800 0.071 0.000 1.133 163 F CA 2.033 60.081 58.000 0.081 0.000 1.188 163 F CB -0.483 38.550 39.000 0.054 0.000 0.974 163 F HN 0.047 nan 8.300 nan 0.000 0.473 164 K N 0.088 120.486 120.400 -0.004 0.000 2.052 164 K HA -0.255 4.062 4.320 -0.005 0.000 0.215 164 K C 1.725 178.243 176.600 -0.137 0.000 1.053 164 K CA 2.056 58.273 56.287 -0.117 0.000 0.934 164 K CB -0.600 31.924 32.500 0.038 0.000 0.717 164 K HN 0.333 nan 8.250 nan 0.000 0.450 165 D N 0.887 121.258 120.400 -0.047 0.000 2.106 165 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 165 D C 1.795 178.047 176.300 -0.081 0.000 0.988 165 D CA 0.858 54.834 54.000 -0.040 0.000 0.845 165 D CB -0.722 40.081 40.800 0.006 0.000 0.990 165 D HN -0.013 nan 8.370 nan 0.000 0.448 166 L N 0.781 121.971 121.223 -0.056 0.000 2.149 166 L HA -0.266 4.071 4.340 -0.005 0.000 0.223 166 L C 2.165 178.960 176.870 -0.125 0.000 1.089 166 L CA 1.597 56.400 54.840 -0.061 0.000 0.800 166 L CB -0.616 41.466 42.059 0.039 0.000 0.897 166 L HN -0.006 nan 8.230 nan 0.000 0.443 167 V N -0.623 119.147 119.914 -0.238 0.000 2.379 167 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 167 V C 2.238 178.252 176.094 -0.134 0.000 1.044 167 V CA 1.959 64.121 62.300 -0.229 0.000 1.036 167 V CB -0.759 30.844 31.823 -0.366 0.000 0.664 167 V HN 0.469 nan 8.190 nan 0.000 0.453 168 D N 0.665 120.994 120.400 -0.118 0.000 2.149 168 D HA -0.072 4.565 4.640 -0.005 0.000 0.201 168 D C 2.197 178.461 176.300 -0.060 0.000 0.972 168 D CA 1.506 55.461 54.000 -0.075 0.000 0.835 168 D CB -0.199 40.565 40.800 -0.060 0.000 0.966 168 D HN 0.434 nan 8.370 nan 0.000 0.476 169 A N 0.598 123.380 122.820 -0.064 0.000 2.125 169 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 169 A C 2.079 179.630 177.584 -0.055 0.000 1.156 169 A CA 0.866 52.869 52.037 -0.057 0.000 0.671 169 A CB -0.116 18.844 19.000 -0.066 0.000 0.794 169 A HN 0.167 nan 8.150 nan 0.000 0.459 170 V N -1.618 118.262 119.914 -0.056 0.000 3.483 170 V HA 0.396 4.513 4.120 -0.005 0.000 0.301 170 V C 1.581 177.652 176.094 -0.038 0.000 1.389 170 V CA 0.632 62.905 62.300 -0.045 0.000 1.101 170 V CB -0.550 31.249 31.823 -0.041 0.000 0.971 170 V HN 0.975 nan 8.190 nan 0.000 0.434 171 G N -0.024 108.751 108.800 -0.041 0.000 2.175 171 G HA2 0.101 4.058 3.960 -0.005 0.000 0.244 171 G HA3 0.101 4.058 3.960 -0.005 0.000 0.244 171 G C 0.692 175.570 174.900 -0.036 0.000 0.982 171 G CA -0.091 44.989 45.100 -0.034 0.000 0.641 171 G HN 1.860 nan 8.290 nan 0.000 0.527 172 G N -0.710 108.060 108.800 -0.049 0.000 2.675 172 G HA2 0.320 4.277 3.960 -0.005 0.000 0.686 172 G HA3 0.320 4.277 3.960 -0.005 0.000 0.686 172 G C 0.012 174.884 174.900 -0.046 0.000 1.215 172 G CA -0.084 44.984 45.100 -0.053 0.000 0.777 172 G HN 1.846 nan 8.290 nan 0.000 0.638 173 I N -1.876 118.663 120.570 -0.053 0.000 3.204 173 I HA 0.970 5.137 4.170 -0.005 0.000 0.313 173 I C 0.272 176.363 176.117 -0.043 0.000 1.082 173 I CA -0.471 60.806 61.300 -0.039 0.000 1.033 173 I CB 2.389 40.368 38.000 -0.035 0.000 1.304 173 I HN 0.921 nan 8.210 nan 0.000 0.536 174 T N 2.223 116.757 114.554 -0.033 0.000 2.916 174 T HA 0.668 5.015 4.350 -0.005 0.000 0.298 174 T C -0.983 173.698 174.700 -0.032 0.000 1.031 174 T CA -0.431 61.648 62.100 -0.035 0.000 0.993 174 T CB 1.290 70.152 68.868 -0.009 0.000 1.045 174 T HN 0.902 nan 8.240 nan 0.000 0.454 175 V N 2.762 122.638 119.914 -0.062 0.000 3.049 175 V HA 0.692 4.809 4.120 -0.005 0.000 0.309 175 V C -1.380 174.721 176.094 0.011 0.000 1.148 175 V CA -1.389 60.889 62.300 -0.037 0.000 0.990 175 V CB 1.563 33.311 31.823 -0.125 0.000 1.039 175 V HN 0.904 nan 8.190 nan 0.000 0.430 176 Y N 3.140 123.427 120.300 -0.021 0.000 2.404 176 Y HA 0.594 5.141 4.550 -0.005 0.000 0.344 176 Y C 0.142 176.058 175.900 0.028 0.000 0.995 176 Y CA -0.499 57.602 58.100 0.002 0.000 1.201 176 Y CB 0.843 39.312 38.460 0.015 0.000 1.151 176 Y HN 0.963 nan 8.280 nan 0.000 0.517 177 N N 4.206 122.564 118.700 -0.570 0.000 2.419 177 N HA 0.136 4.873 4.740 -0.005 0.000 0.264 177 N C 0.006 175.103 175.510 -0.688 0.000 1.031 177 N CA -0.259 52.558 53.050 -0.389 0.000 0.951 177 N CB 1.075 39.487 38.487 -0.124 0.000 1.101 177 N HN 0.691 nan 8.380 nan 0.000 0.488 178 D N 2.351 122.510 120.400 -0.402 0.000 2.123 178 D HA 0.018 4.655 4.640 -0.005 0.000 0.200 178 D C 0.353 176.582 176.300 -0.118 0.000 0.976 178 D CA 1.014 54.876 54.000 -0.231 0.000 0.831 178 D CB 0.359 41.133 40.800 -0.042 0.000 0.974 178 D HN 0.522 nan 8.370 nan 0.000 0.469 179 I N 0.411 120.928 120.570 -0.088 0.000 2.569 179 I HA 0.130 4.297 4.170 -0.005 0.000 0.296 179 I C -1.139 174.973 176.117 -0.007 0.000 1.028 179 I CA -1.075 60.204 61.300 -0.035 0.000 1.082 179 I CB 1.814 39.800 38.000 -0.024 0.000 1.264 179 I HN -0.258 nan 8.210 nan 0.000 0.429 180 D N 6.545 126.953 120.400 0.013 0.000 2.479 180 D HA 0.001 4.638 4.640 -0.005 0.000 0.257 180 D C -0.234 176.101 176.300 0.058 0.000 1.230 180 D CA 0.539 54.562 54.000 0.038 0.000 0.912 180 D CB 0.606 41.425 40.800 0.032 0.000 1.130 180 D HN 0.374 nan 8.370 nan 0.000 0.515 181 L N 3.790 125.080 121.223 0.113 0.000 3.288 181 L HA 0.107 4.444 4.340 -0.005 0.000 0.293 181 L C 1.939 178.926 176.870 0.195 0.000 1.294 181 L CA 0.023 54.958 54.840 0.158 0.000 1.006 181 L CB 0.115 42.296 42.059 0.203 0.000 1.407 181 L HN 0.557 nan 8.230 nan 0.000 0.592 182 T N -4.398 110.222 114.554 0.110 0.000 3.155 182 T HA -0.118 4.229 4.350 -0.005 0.000 0.264 182 T C 1.452 176.157 174.700 0.008 0.000 1.160 182 T CA 1.044 63.171 62.100 0.044 0.000 1.075 182 T CB 0.041 68.922 68.868 0.022 0.000 0.921 182 T HN 0.139 nan 8.240 nan 0.000 0.533 183 E N 0.347 120.567 120.200 0.034 0.000 2.481 183 E HA 0.117 4.464 4.350 -0.005 0.000 0.195 183 E C 1.650 178.257 176.600 0.011 0.000 1.047 183 E CA 0.154 56.562 56.400 0.014 0.000 0.867 183 E CB -0.116 29.597 29.700 0.021 0.000 0.858 183 E HN 0.455 nan 8.360 nan 0.000 0.513 184 V N 0.224 120.161 119.914 0.038 0.000 2.788 184 V HA 0.169 4.286 4.120 -0.005 0.000 0.241 184 V C 0.549 176.566 176.094 -0.128 0.000 1.083 184 V CA 0.655 62.981 62.300 0.044 0.000 1.103 184 V CB 0.123 32.091 31.823 0.241 0.000 0.800 184 V HN 0.231 nan 8.190 nan 0.000 0.476 185 N N -0.661 117.837 118.700 -0.338 0.000 2.493 185 N HA 0.040 4.777 4.740 -0.005 0.000 0.279 185 N C 0.833 176.058 175.510 -0.476 0.000 1.082 185 N CA 0.681 53.360 53.050 -0.619 0.000 0.963 185 N CB 2.129 39.761 38.487 -1.424 0.000 1.627 185 N HN 0.086 nan 8.380 nan 0.000 0.499 186 S N 3.291 118.832 115.700 -0.266 0.000 2.413 186 S HA -0.219 4.248 4.470 -0.005 0.000 0.237 186 S C 1.236 175.762 174.600 -0.124 0.000 1.044 186 S CA 1.113 59.225 58.200 -0.146 0.000 1.024 186 S CB -0.179 62.960 63.200 -0.103 0.000 0.829 186 S HN 0.697 nan 8.310 nan 0.000 0.475 187 K N 0.211 120.489 120.400 -0.202 0.000 2.288 187 K HA 0.083 4.400 4.320 -0.005 0.000 0.201 187 K C 0.045 176.730 176.600 0.141 0.000 1.048 187 K CA 0.532 56.785 56.287 -0.056 0.000 0.956 187 K CB -0.253 32.219 32.500 -0.046 0.000 0.746 187 K HN 0.408 nan 8.250 nan 0.000 0.461 188 F N 2.177 122.145 119.950 0.030 0.000 2.665 188 F HA 0.008 4.531 4.527 -0.005 0.000 0.360 188 F C 1.020 176.840 175.800 0.032 0.000 1.168 188 F CA -1.160 56.877 58.000 0.060 0.000 1.366 188 F CB -1.977 37.100 39.000 0.129 0.000 1.592 188 F HN -0.247 nan 8.300 nan 0.000 0.610 189 V N -1.461 118.554 119.914 0.168 0.000 3.751 189 V HA 0.302 4.419 4.120 -0.005 0.000 0.274 189 V C 0.703 176.827 176.094 0.050 0.000 0.960 189 V CA -1.395 60.956 62.300 0.085 0.000 0.960 189 V CB 0.445 32.299 31.823 0.052 0.000 1.244 189 V HN 0.135 nan 8.190 nan 0.000 0.417 190 K N 0.062 120.473 120.400 0.018 0.000 2.087 190 K HA 0.627 4.944 4.320 -0.005 0.000 0.255 190 K C 0.406 176.991 176.600 -0.025 0.000 0.988 190 K CA 0.353 56.621 56.287 -0.032 0.000 0.915 190 K CB 0.935 33.436 32.500 0.002 0.000 1.043 190 K HN 1.427 nan 8.250 nan 0.000 0.457 191 G N 1.270 110.008 108.800 -0.103 0.000 2.545 191 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.216 191 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.216 191 G C -1.077 173.859 174.900 0.059 0.000 1.314 191 G CA -0.813 44.360 45.100 0.122 0.000 0.906 191 G HN 0.646 nan 8.290 nan 0.000 0.563 192 N N 0.736 119.550 118.700 0.189 0.000 2.458 192 N HA 0.576 5.313 4.740 -0.005 0.000 0.270 192 N C 0.394 175.922 175.510 0.031 0.000 1.102 192 N CA 0.345 53.464 53.050 0.116 0.000 0.967 192 N CB 1.028 39.589 38.487 0.122 0.000 1.078 192 N HN 0.830 nan 8.380 nan 0.000 0.471 193 I N -2.046 118.510 120.570 -0.024 0.000 2.785 193 I HA 0.650 4.817 4.170 -0.005 0.000 0.302 193 I C -0.469 175.615 176.117 -0.056 0.000 1.069 193 I CA -1.037 60.243 61.300 -0.033 0.000 1.045 193 I CB 2.274 40.250 38.000 -0.041 0.000 1.236 193 I HN 0.326 nan 8.210 nan 0.000 0.429 194 T N 3.681 118.218 114.554 -0.028 0.000 2.795 194 T HA 0.731 5.078 4.350 -0.005 0.000 0.282 194 T C -0.545 174.140 174.700 -0.025 0.000 0.980 194 T CA -0.650 61.431 62.100 -0.032 0.000 1.012 194 T CB 1.330 70.188 68.868 -0.015 0.000 0.936 194 T HN 0.565 nan 8.240 nan 0.000 0.457 195 L N 3.360 124.557 121.223 -0.044 0.000 2.386 195 L HA 0.531 4.868 4.340 -0.005 0.000 0.271 195 L C -0.029 176.826 176.870 -0.025 0.000 0.993 195 L CA -1.217 53.613 54.840 -0.016 0.000 0.819 195 L CB 1.983 44.017 42.059 -0.041 0.000 1.294 195 L HN 0.844 nan 8.230 nan 0.000 0.414 196 N N 0.761 119.458 118.700 -0.005 0.000 2.458 196 N HA 0.370 5.107 4.740 -0.005 0.000 0.271 196 N C 1.036 176.524 175.510 -0.038 0.000 1.210 196 N CA -0.179 52.854 53.050 -0.029 0.000 0.978 196 N CB 0.852 39.331 38.487 -0.014 0.000 1.206 196 N HN 0.565 nan 8.380 nan 0.000 0.536 197 G N -0.165 108.586 108.800 -0.082 0.000 2.802 197 G HA2 -0.407 3.551 3.960 -0.005 0.000 0.222 197 G HA3 -0.407 3.551 3.960 -0.005 0.000 0.222 197 G C 1.124 176.023 174.900 -0.001 0.000 1.248 197 G CA 2.218 47.247 45.100 -0.118 0.000 0.787 197 G HN 0.674 nan 8.290 nan 0.000 0.643 198 T N 1.100 115.678 114.554 0.039 0.000 2.597 198 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 198 T C 2.024 176.810 174.700 0.144 0.000 1.053 198 T CA 1.904 64.057 62.100 0.089 0.000 1.165 198 T CB -0.591 68.314 68.868 0.061 0.000 0.863 198 T HN 0.302 nan 8.240 nan 0.000 0.427 199 D N 1.132 121.615 120.400 0.138 0.000 2.149 199 D HA -0.006 4.631 4.640 -0.005 0.000 0.198 199 D C 2.281 178.766 176.300 0.310 0.000 0.990 199 D CA 1.178 55.325 54.000 0.244 0.000 0.839 199 D CB -0.495 40.424 40.800 0.198 0.000 0.948 199 D HN 0.446 nan 8.370 nan 0.000 0.460 200 A N 0.244 123.180 122.820 0.193 0.000 1.898 200 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 200 A C 2.081 179.893 177.584 0.379 0.000 1.181 200 A CA 0.950 53.117 52.037 0.217 0.000 0.620 200 A CB -0.756 18.312 19.000 0.113 0.000 0.819 200 A HN 0.258 nan 8.150 nan 0.000 0.442 201 L N -0.113 121.366 121.223 0.428 0.000 2.046 201 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 201 L C 2.549 179.552 176.870 0.221 0.000 1.077 201 L CA 2.606 57.669 54.840 0.372 0.000 0.747 201 L CB -0.632 41.633 42.059 0.343 0.000 0.896 201 L HN 0.617 nan 8.230 nan 0.000 0.432 202 Q N -2.058 117.897 119.800 0.258 0.000 2.170 202 Q HA -0.276 4.061 4.340 -0.005 0.000 0.203 202 Q C 2.180 178.331 176.000 0.252 0.000 0.976 202 Q CA 1.785 57.748 55.803 0.268 0.000 0.858 202 Q CB -0.317 28.630 28.738 0.349 0.000 0.907 202 Q HN 0.653 nan 8.270 nan 0.000 0.433 203 Y N 0.682 120.990 120.300 0.013 0.000 2.109 203 Y HA -0.222 4.325 4.550 -0.005 0.000 0.285 203 Y C 2.197 177.975 175.900 -0.203 0.000 1.131 203 Y CA 1.875 59.740 58.100 -0.393 0.000 1.121 203 Y CB -0.484 37.666 38.460 -0.517 0.000 0.987 203 Y HN 0.106 nan 8.280 nan 0.000 0.495 204 V N -0.616 119.292 119.914 -0.010 0.000 2.490 204 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 204 V C 2.011 178.017 176.094 -0.147 0.000 1.061 204 V CA 2.135 64.368 62.300 -0.111 0.000 1.064 204 V CB -0.747 31.037 31.823 -0.066 0.000 0.670 204 V HN 0.352 nan 8.190 nan 0.000 0.461 205 R N -0.109 120.343 120.500 -0.080 0.000 2.299 205 R HA 0.266 4.603 4.340 -0.005 0.000 0.197 205 R C 0.593 176.855 176.300 -0.063 0.000 0.971 205 R CA -0.132 55.930 56.100 -0.064 0.000 1.030 205 R CB -0.122 30.169 30.300 -0.014 0.000 0.932 205 R HN 0.410 nan 8.270 nan 0.000 0.477 206 I N 1.176 121.683 120.570 -0.105 0.000 3.141 206 I HA -0.203 3.964 4.170 -0.005 0.000 0.295 206 I C 1.390 177.461 176.117 -0.077 0.000 1.252 206 I CA 1.305 62.555 61.300 -0.083 0.000 1.406 206 I CB 0.248 38.139 38.000 -0.182 0.000 1.333 206 I HN 0.262 nan 8.210 nan 0.000 0.594 207 R N 2.199 122.694 120.500 -0.009 0.000 4.561 207 R HA 0.094 4.431 4.340 -0.005 0.000 0.099 207 R C 1.794 178.071 176.300 -0.039 0.000 0.984 207 R CA -0.458 55.612 56.100 -0.050 0.000 0.730 207 R CB -0.389 29.877 30.300 -0.057 0.000 0.928 207 R HN 0.525 nan 8.270 nan 0.000 0.373 208 H N 2.027 121.071 119.070 -0.044 0.000 2.400 208 H HA -0.140 4.413 4.556 -0.005 0.000 0.295 208 H C 1.627 176.937 175.328 -0.029 0.000 1.118 208 H CA 2.024 58.053 56.048 -0.032 0.000 1.256 208 H CB -0.200 29.548 29.762 -0.024 0.000 1.365 208 H HN 0.318 nan 8.280 nan 0.000 0.502 209 E N -0.028 120.236 120.200 0.106 0.000 2.265 209 E HA -0.072 4.275 4.350 -0.005 0.000 0.196 209 E C 0.252 176.856 176.600 0.006 0.000 0.996 209 E CA 1.007 57.436 56.400 0.049 0.000 0.832 209 E CB 0.031 29.759 29.700 0.048 0.000 0.756 209 E HN 0.393 nan 8.360 nan 0.000 0.491 210 D N -0.576 119.806 120.400 -0.029 0.000 2.317 210 D HA 0.101 4.738 4.640 -0.005 0.000 0.234 210 D C -1.919 174.356 176.300 -0.042 0.000 1.112 210 D CA -2.462 51.501 54.000 -0.061 0.000 0.840 210 D CB 1.277 42.003 40.800 -0.124 0.000 1.078 210 D HN -0.207 nan 8.370 nan 0.000 0.486 211 P HA -0.034 nan 4.420 nan 0.000 0.228 211 P C 0.453 177.756 177.300 0.004 0.000 1.151 211 P CA 0.711 63.808 63.100 -0.004 0.000 0.770 211 P CB 0.254 31.959 31.700 0.008 0.000 0.786 212 R N -0.801 119.696 120.500 -0.004 0.000 2.319 212 R HA 0.279 4.616 4.340 -0.005 0.000 0.204 212 R C 1.558 177.877 176.300 0.032 0.000 0.954 212 R CA 0.433 56.558 56.100 0.041 0.000 1.066 212 R CB -0.776 29.540 30.300 0.027 0.000 0.991 212 R HN 0.107 nan 8.270 nan 0.000 0.486 213 G N 1.712 110.500 108.800 -0.021 0.000 2.614 213 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.303 213 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.303 213 G C 0.346 175.219 174.900 -0.045 0.000 1.270 213 G CA 0.671 45.748 45.100 -0.038 0.000 0.988 213 G HN 0.288 nan 8.290 nan 0.000 0.551 214 D N -0.354 120.037 120.400 -0.015 0.000 2.117 214 D HA -0.034 4.603 4.640 -0.005 0.000 0.197 214 D C 2.097 178.409 176.300 0.021 0.000 0.987 214 D CA 1.762 55.752 54.000 -0.017 0.000 0.829 214 D CB -0.315 40.483 40.800 -0.003 0.000 0.961 214 D HN 0.312 nan 8.370 nan 0.000 0.460 215 F N 1.625 121.543 119.950 -0.054 0.000 2.216 215 F HA -0.038 4.486 4.527 -0.005 0.000 0.300 215 F C 2.110 177.878 175.800 -0.053 0.000 1.085 215 F CA 1.607 59.581 58.000 -0.044 0.000 1.326 215 F CB -0.557 38.426 39.000 -0.029 0.000 1.027 215 F HN -0.058 nan 8.300 nan 0.000 0.497 216 G N 0.277 108.911 108.800 -0.277 0.000 2.433 216 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.216 216 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.216 216 G C 1.867 176.560 174.900 -0.346 0.000 1.186 216 G CA 0.709 45.584 45.100 -0.375 0.000 0.779 216 G HN 0.398 nan 8.290 nan 0.000 0.543 217 R N -0.311 120.044 120.500 -0.241 0.000 2.152 217 R HA -0.053 4.285 4.340 -0.005 0.000 0.232 217 R C 2.607 178.781 176.300 -0.209 0.000 1.117 217 R CA 1.163 57.131 56.100 -0.220 0.000 0.981 217 R CB -0.119 30.083 30.300 -0.164 0.000 0.870 217 R HN 0.272 nan 8.270 nan 0.000 0.451 218 Q N 0.513 120.189 119.800 -0.206 0.000 2.046 218 Q HA -0.147 4.190 4.340 -0.005 0.000 0.200 218 Q C 1.530 177.408 176.000 -0.204 0.000 0.975 218 Q CA 1.535 57.245 55.803 -0.154 0.000 0.836 218 Q CB -0.277 28.430 28.738 -0.050 0.000 0.896 218 Q HN 0.362 nan 8.270 nan 0.000 0.428 219 D N 0.378 120.536 120.400 -0.403 0.000 2.092 219 D HA -0.119 4.518 4.640 -0.005 0.000 0.193 219 D C 2.022 178.220 176.300 -0.171 0.000 0.994 219 D CA 1.053 54.851 54.000 -0.338 0.000 0.828 219 D CB -0.042 40.443 40.800 -0.525 0.000 0.963 219 D HN 0.089 nan 8.370 nan 0.000 0.450 220 R N 0.097 120.470 120.500 -0.212 0.000 2.117 220 R HA -0.176 4.161 4.340 -0.005 0.000 0.243 220 R C 2.325 178.602 176.300 -0.038 0.000 1.143 220 R CA 1.196 57.213 56.100 -0.138 0.000 0.968 220 R CB -0.191 29.860 30.300 -0.416 0.000 0.863 220 R HN 0.365 nan 8.270 nan 0.000 0.444 221 Q N 0.527 120.273 119.800 -0.090 0.000 2.046 221 Q HA -0.207 4.130 4.340 -0.005 0.000 0.200 221 Q C 2.235 178.233 176.000 -0.003 0.000 0.975 221 Q CA 1.509 57.277 55.803 -0.058 0.000 0.836 221 Q CB -0.000 28.686 28.738 -0.087 0.000 0.896 221 Q HN 0.229 nan 8.270 nan 0.000 0.428 222 R N 0.293 120.788 120.500 -0.008 0.000 2.080 222 R HA -0.186 4.151 4.340 -0.005 0.000 0.236 222 R C 1.613 177.945 176.300 0.053 0.000 1.137 222 R CA 2.109 58.224 56.100 0.025 0.000 0.943 222 R CB -0.277 30.034 30.300 0.020 0.000 0.846 222 R HN 0.287 nan 8.270 nan 0.000 0.431 223 D N 0.054 120.489 120.400 0.058 0.000 2.149 223 D HA -0.166 4.471 4.640 -0.005 0.000 0.194 223 D C 1.950 178.305 176.300 0.091 0.000 1.001 223 D CA 1.409 55.459 54.000 0.083 0.000 0.849 223 D CB -0.236 40.631 40.800 0.111 0.000 0.939 223 D HN 0.161 nan 8.370 nan 0.000 0.449 224 V N 1.295 121.283 119.914 0.124 0.000 2.427 224 V HA -0.181 3.936 4.120 -0.005 0.000 0.248 224 V C 2.402 178.590 176.094 0.156 0.000 1.051 224 V CA 0.820 63.214 62.300 0.156 0.000 1.048 224 V CB -0.144 31.837 31.823 0.264 0.000 0.666 224 V HN 0.175 nan 8.190 nan 0.000 0.456 225 I N -0.233 120.419 120.570 0.137 0.000 2.286 225 I HA -0.196 3.972 4.170 -0.005 0.000 0.248 225 I C 2.258 178.436 176.117 0.103 0.000 1.115 225 I CA 1.967 63.345 61.300 0.129 0.000 1.392 225 I CB -0.777 37.280 38.000 0.096 0.000 1.065 225 I HN 0.279 nan 8.210 nan 0.000 0.418 226 I N 0.479 121.100 120.570 0.084 0.000 2.500 226 I HA -0.086 4.081 4.170 -0.005 0.000 0.252 226 I C 2.597 178.753 176.117 0.065 0.000 1.142 226 I CA 1.005 62.349 61.300 0.073 0.000 1.451 226 I CB -0.644 37.396 38.000 0.066 0.000 1.093 226 I HN 0.171 nan 8.210 nan 0.000 0.430 227 G N 1.254 110.091 108.800 0.062 0.000 2.422 227 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.218 227 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.218 227 G C 1.684 176.606 174.900 0.038 0.000 1.140 227 G CA 0.479 45.604 45.100 0.042 0.000 0.775 227 G HN 0.296 nan 8.290 nan 0.000 0.545 228 I N 0.978 121.583 120.570 0.058 0.000 2.406 228 I HA -0.049 4.118 4.170 -0.005 0.000 0.249 228 I C 3.172 179.322 176.117 0.054 0.000 1.122 228 I CA 0.788 62.119 61.300 0.051 0.000 1.431 228 I CB -0.078 37.975 38.000 0.089 0.000 1.087 228 I HN 0.235 nan 8.210 nan 0.000 0.424 229 A N 0.838 123.699 122.820 0.069 0.000 1.968 229 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 229 A C 1.964 179.581 177.584 0.055 0.000 1.169 229 A CA 1.328 53.407 52.037 0.069 0.000 0.638 229 A CB -0.491 18.557 19.000 0.081 0.000 0.812 229 A HN 0.387 nan 8.150 nan 0.000 0.446 230 N N -0.135 118.593 118.700 0.047 0.000 2.396 230 N HA -0.076 4.661 4.740 -0.005 0.000 0.180 230 N C 1.459 176.985 175.510 0.027 0.000 1.028 230 N CA 0.775 53.848 53.050 0.038 0.000 0.893 230 N CB -0.074 38.434 38.487 0.034 0.000 0.967 230 N HN 0.312 nan 8.380 nan 0.000 0.440 231 K N 0.890 121.303 120.400 0.022 0.000 2.021 231 K HA 0.088 4.405 4.320 -0.005 0.000 0.205 231 K C 2.036 178.641 176.600 0.010 0.000 1.047 231 K CA 0.354 56.647 56.287 0.010 0.000 0.943 231 K CB -0.731 31.769 32.500 0.000 0.000 0.725 231 K HN -0.077 nan 8.250 nan 0.000 0.439 232 V N 2.719 122.642 119.914 0.016 0.000 2.511 232 V HA -0.209 3.908 4.120 -0.005 0.000 0.257 232 V C 1.719 177.822 176.094 0.016 0.000 1.088 232 V CA 1.602 63.911 62.300 0.014 0.000 1.098 232 V CB -0.868 30.973 31.823 0.029 0.000 0.674 232 V HN 0.358 nan 8.190 nan 0.000 0.470 233 I N -0.996 119.588 120.570 0.024 0.000 3.004 233 I HA 0.520 4.687 4.170 -0.005 0.000 0.328 233 I C 0.212 176.339 176.117 0.016 0.000 1.296 233 I CA -0.226 61.088 61.300 0.024 0.000 1.005 233 I CB 0.160 38.184 38.000 0.039 0.000 1.928 233 I HN 0.204 nan 8.210 nan 0.000 0.545 243 S N 1.108 116.763 115.700 -0.075 0.000 2.711 243 S HA -0.034 4.433 4.470 -0.005 0.000 0.237 243 S C 1.280 175.826 174.600 -0.090 0.000 0.971 243 S CA 0.432 58.587 58.200 -0.075 0.000 0.964 243 S CB -1.186 61.983 63.200 -0.053 0.000 0.775 243 S HN 0.442 nan 8.310 nan 0.000 0.540 247 A N 1.020 123.807 122.820 -0.055 0.000 2.015 247 A HA 0.022 4.339 4.320 -0.005 0.000 0.219 247 A C 1.759 179.328 177.584 -0.025 0.000 1.163 247 A CA 1.728 53.742 52.037 -0.038 0.000 0.646 247 A CB -0.123 18.848 19.000 -0.048 0.000 0.806 247 A HN 0.113 nan 8.150 nan 0.000 0.448 248 V N -1.327 118.563 119.914 -0.040 0.000 2.949 248 V HA 0.201 4.318 4.120 -0.005 0.000 0.245 248 V C 2.180 178.308 176.094 0.057 0.000 1.086 248 V CA 0.682 62.989 62.300 0.010 0.000 1.097 248 V CB -1.297 30.517 31.823 -0.015 0.000 0.762 248 V HN 0.806 nan 8.190 nan 0.000 0.470 249 G N 1.478 110.291 108.800 0.023 0.000 2.698 249 G HA2 -0.476 3.481 3.960 -0.005 0.000 0.346 249 G HA3 -0.476 3.481 3.960 -0.005 0.000 0.346 249 G C 0.694 175.667 174.900 0.122 0.000 1.287 249 G CA 1.125 46.260 45.100 0.057 0.000 0.990 249 G HN 0.417 nan 8.290 nan 0.000 0.545 250 D N 0.894 121.355 120.400 0.101 0.000 2.239 250 D HA -0.092 4.545 4.640 -0.005 0.000 0.202 250 D C 2.096 178.481 176.300 0.141 0.000 0.993 250 D CA 1.482 55.550 54.000 0.112 0.000 0.874 250 D CB -0.462 40.387 40.800 0.082 0.000 0.922 250 D HN 0.645 nan 8.370 nan 0.000 0.464 251 N N -1.169 117.624 118.700 0.156 0.000 2.461 251 N HA 0.029 4.766 4.740 -0.005 0.000 0.188 251 N C -0.187 175.462 175.510 0.232 0.000 1.134 251 N CA -0.233 52.917 53.050 0.166 0.000 0.878 251 N CB 0.364 38.940 38.487 0.148 0.000 0.972 251 N HN 0.096 nan 8.380 nan 0.000 0.456 252 F N 1.444 121.448 119.950 0.090 0.000 2.520 252 F HA 0.357 4.882 4.527 -0.003 0.000 0.322 252 F C -1.187 174.682 175.800 0.115 0.000 1.103 252 F CA -0.676 57.384 58.000 0.101 0.000 0.926 252 F CB 1.487 40.530 39.000 0.072 0.000 1.154 252 F HN -0.213 nan 8.300 nan 0.000 0.453 253 Q N 3.756 123.582 119.800 0.043 0.000 2.284 253 Q HA 0.451 4.788 4.340 -0.005 0.000 0.269 253 Q C -1.294 174.771 176.000 0.109 0.000 1.026 253 Q CA -0.977 54.944 55.803 0.197 0.000 0.831 253 Q CB 2.578 31.471 28.738 0.259 0.000 1.322 253 Q HN 0.695 nan 8.270 nan 0.000 0.419 254 T N 0.399 114.978 114.554 0.041 0.000 2.956 254 T HA 0.389 4.736 4.350 -0.005 0.000 0.312 254 T C -1.080 173.293 174.700 -0.544 0.000 1.151 254 T CA -0.715 61.168 62.100 -0.362 0.000 1.024 254 T CB 1.079 69.918 68.868 -0.049 0.000 1.140 254 T HN 0.786 nan 8.240 nan 0.000 0.473 258 L N 0.457 121.641 121.223 -0.064 0.000 2.131 258 L HA 0.210 4.547 4.340 -0.005 0.000 0.206 258 L C 2.982 179.812 176.870 -0.066 0.000 1.087 258 L CA 1.944 56.746 54.840 -0.064 0.000 0.767 258 L CB -1.074 40.955 42.059 -0.051 0.000 0.917 258 L HN 0.960 nan 8.230 nan 0.000 0.441 259 T N -1.410 113.107 114.554 -0.062 0.000 3.035 259 T HA -0.115 4.232 4.350 -0.005 0.000 0.268 259 T C 1.495 176.145 174.700 -0.083 0.000 1.109 259 T CA 0.866 62.931 62.100 -0.058 0.000 1.119 259 T CB -0.192 68.650 68.868 -0.043 0.000 0.900 259 T HN 0.227 nan 8.240 nan 0.000 0.503 260 D N 1.080 121.407 120.400 -0.121 0.000 2.077 260 D HA -0.014 4.623 4.640 -0.005 0.000 0.196 260 D C 2.169 178.353 176.300 -0.192 0.000 0.986 260 D CA 0.717 54.595 54.000 -0.203 0.000 0.829 260 D CB -0.212 40.402 40.800 -0.310 0.000 0.983 260 D HN 0.300 nan 8.370 nan 0.000 0.453 261 I N 1.324 121.804 120.570 -0.149 0.000 2.151 261 I HA -0.260 3.907 4.170 -0.005 0.000 0.243 261 I C 2.233 178.317 176.117 -0.056 0.000 1.080 261 I CA 1.229 62.473 61.300 -0.094 0.000 1.339 261 I CB -1.449 36.512 38.000 -0.065 0.000 1.039 261 I HN 0.048 nan 8.210 nan 0.000 0.409 262 T N 0.847 115.368 114.554 -0.055 0.000 2.597 262 T HA -0.188 4.159 4.350 -0.005 0.000 0.267 262 T C 1.355 176.044 174.700 -0.019 0.000 1.053 262 T CA 1.617 63.697 62.100 -0.033 0.000 1.165 262 T CB -0.431 68.415 68.868 -0.037 0.000 0.863 262 T HN 0.455 nan 8.240 nan 0.000 0.427 266 T N -1.934 112.640 114.554 0.035 0.000 3.100 266 T HA 0.183 4.530 4.350 -0.005 0.000 0.253 266 T C 0.937 175.621 174.700 -0.027 0.000 1.118 266 T CA 1.516 63.618 62.100 0.004 0.000 1.058 266 T CB -0.207 68.656 68.868 -0.007 0.000 0.953 266 T HN 0.338 nan 8.240 nan 0.000 0.515 267 N N -0.776 117.902 118.700 -0.036 0.000 2.380 267 N HA 0.246 4.983 4.740 -0.005 0.000 0.227 267 N C 0.257 175.554 175.510 -0.355 0.000 1.139 267 N CA -0.114 52.806 53.050 -0.217 0.000 0.843 267 N CB 0.321 38.606 38.487 -0.336 0.000 1.327 267 N HN 0.314 nan 8.380 nan 0.000 0.470 268 Y N 0.297 120.649 120.300 0.087 0.000 2.485 268 Y HA 0.335 4.881 4.550 -0.006 0.000 0.260 268 Y C 2.057 178.018 175.900 0.102 0.000 1.173 268 Y CA -0.273 57.907 58.100 0.133 0.000 1.252 268 Y CB 0.362 38.976 38.460 0.256 0.000 1.123 268 Y HN 0.001 nan 8.280 nan 0.000 0.524 269 S N -0.040 115.752 115.700 0.152 0.000 2.400 269 S HA -0.280 4.187 4.470 -0.005 0.000 0.234 269 S C 2.188 176.845 174.600 0.095 0.000 1.049 269 S CA 2.295 60.559 58.200 0.108 0.000 1.039 269 S CB -0.289 62.946 63.200 0.059 0.000 0.856 269 S HN 0.518 nan 8.310 nan 0.000 0.465 270 S N 0.254 116.003 115.700 0.081 0.000 2.402 270 S HA -0.023 4.444 4.470 -0.005 0.000 0.229 270 S C 1.725 176.378 174.600 0.089 0.000 1.021 270 S CA 0.979 59.220 58.200 0.067 0.000 0.974 270 S CB -0.573 62.654 63.200 0.044 0.000 0.800 270 S HN 0.439 nan 8.310 nan 0.000 0.484 271 V N 1.616 121.611 119.914 0.136 0.000 2.794 271 V HA -0.128 3.989 4.120 -0.005 0.000 0.260 271 V C 1.473 177.624 176.094 0.095 0.000 1.103 271 V CA 1.246 63.627 62.300 0.136 0.000 1.125 271 V CB -0.432 31.513 31.823 0.203 0.000 0.702 271 V HN 0.340 nan 8.190 nan 0.000 0.494 272 L N -0.682 120.595 121.223 0.090 0.000 2.591 272 L HA 0.105 4.442 4.340 -0.005 0.000 0.228 272 L C 1.981 178.885 176.870 0.057 0.000 1.133 272 L CA 1.142 56.025 54.840 0.072 0.000 0.880 272 L CB -0.640 41.462 42.059 0.073 0.000 1.033 272 L HN 0.219 nan 8.230 nan 0.000 0.450 273 K N 0.306 120.738 120.400 0.053 0.000 2.025 273 K HA 0.002 4.319 4.320 -0.005 0.000 0.207 273 K C 0.249 176.871 176.600 0.038 0.000 1.049 273 K CA 1.081 57.393 56.287 0.041 0.000 0.933 273 K CB 0.168 32.691 32.500 0.037 0.000 0.714 273 K HN 0.211 nan 8.250 nan 0.000 0.438 274 N N 0.347 119.072 118.700 0.041 0.000 2.443 274 N HA 0.199 4.936 4.740 -0.005 0.000 0.269 274 N C -1.652 173.882 175.510 0.040 0.000 0.985 274 N CA -0.386 52.686 53.050 0.037 0.000 0.921 274 N CB 2.243 40.749 38.487 0.032 0.000 1.195 274 N HN -0.219 nan 8.380 nan 0.000 0.492 275 V N 2.368 122.307 119.914 0.041 0.000 2.380 275 V HA 0.256 4.373 4.120 -0.005 0.000 0.286 275 V C -0.777 175.344 176.094 0.045 0.000 1.015 275 V CA -0.777 61.549 62.300 0.045 0.000 0.834 275 V CB 1.738 33.592 31.823 0.051 0.000 1.009 275 V HN 0.461 nan 8.190 nan 0.000 0.428 276 D N 3.455 123.877 120.400 0.035 0.000 2.414 276 D HA 0.431 5.068 4.640 -0.005 0.000 0.232 276 D C -0.008 176.310 176.300 0.031 0.000 1.070 276 D CA 0.054 54.073 54.000 0.032 0.000 0.839 276 D CB 2.196 43.002 40.800 0.009 0.000 1.079 276 D HN 0.598 nan 8.370 nan 0.000 0.521 277 S N 2.041 117.774 115.700 0.055 0.000 2.549 277 S HA 0.695 5.162 4.470 -0.005 0.000 0.297 277 S C -0.348 174.291 174.600 0.066 0.000 1.115 277 S CA -0.759 57.476 58.200 0.058 0.000 1.059 277 S CB 2.565 65.806 63.200 0.069 0.000 1.046 277 S HN 0.502 nan 8.310 nan 0.000 0.506 278 Q N 0.650 120.477 119.800 0.045 0.000 2.565 278 Q HA 0.543 4.880 4.340 -0.005 0.000 0.294 278 Q C -1.624 174.402 176.000 0.042 0.000 1.005 278 Q CA -0.972 54.857 55.803 0.042 0.000 0.771 278 Q CB 1.520 30.254 28.738 -0.007 0.000 1.486 278 Q HN 0.772 nan 8.270 nan 0.000 0.422 279 E N 1.110 121.335 120.200 0.043 0.000 2.171 279 E HA 0.288 4.635 4.350 -0.005 0.000 0.271 279 E C -1.084 175.545 176.600 0.047 0.000 0.916 279 E CA -1.009 55.411 56.400 0.033 0.000 0.774 279 E CB 1.373 31.088 29.700 0.025 0.000 1.128 279 E HN 0.566 nan 8.360 nan 0.000 0.403 280 L N 4.704 125.964 121.223 0.061 0.000 2.615 280 L HA 0.058 4.395 4.340 -0.005 0.000 0.271 280 L C -0.532 176.494 176.870 0.260 0.000 1.183 280 L CA 0.678 55.601 54.840 0.139 0.000 0.933 280 L CB -0.113 42.052 42.059 0.177 0.000 1.199 280 L HN 0.431 nan 8.230 nan 0.000 0.487 281 K N 4.138 124.668 120.400 0.218 0.000 2.237 281 K HA 0.679 4.996 4.320 -0.005 0.000 0.270 281 K C 0.332 177.076 176.600 0.240 0.000 1.015 281 K CA 0.195 56.628 56.287 0.243 0.000 0.949 281 K CB 0.927 33.489 32.500 0.103 0.000 0.976 281 K HN 0.907 nan 8.250 nan 0.000 0.472 282 G N 0.956 109.858 108.800 0.170 0.000 2.393 282 G HA2 0.210 4.167 3.960 -0.005 0.000 0.264 282 G HA3 0.210 4.167 3.960 -0.005 0.000 0.264 282 G C -1.601 173.131 174.900 -0.281 0.000 1.221 282 G CA -0.530 44.359 45.100 -0.352 0.000 0.912 282 G HN 0.403 nan 8.290 nan 0.000 0.483 283 E N -0.869 119.010 120.200 -0.535 0.000 2.366 283 E HA 0.567 4.914 4.350 -0.005 0.000 0.278 283 E C -0.190 176.322 176.600 -0.147 0.000 0.923 283 E CA -0.416 55.886 56.400 -0.165 0.000 0.761 283 E CB 1.928 31.565 29.700 -0.104 0.000 1.231 283 E HN 0.847 nan 8.360 nan 0.000 0.443 284 G N 0.859 109.742 108.800 0.139 0.000 2.476 284 G HA2 0.589 4.546 3.960 -0.005 0.000 0.286 284 G HA3 0.589 4.546 3.960 -0.005 0.000 0.286 284 G C -0.291 174.661 174.900 0.087 0.000 1.177 284 G CA -0.207 44.998 45.100 0.176 0.000 0.870 284 G HN 0.503 nan 8.290 nan 0.000 0.528 288 Y N 4.971 125.329 120.300 0.096 0.000 2.890 288 Y HA 0.276 4.823 4.550 -0.005 0.000 0.341 288 Y C 0.580 176.515 175.900 0.058 0.000 1.269 288 Y CA 0.879 59.033 58.100 0.090 0.000 1.517 288 Y CB 0.685 39.181 38.460 0.059 0.000 1.314 288 Y HN 0.637 nan 8.280 nan 0.000 0.622 289 S N 4.751 119.964 115.700 -0.812 0.000 2.478 289 S HA 0.280 4.747 4.470 -0.005 0.000 0.312 289 S C 0.490 174.558 174.600 -0.887 0.000 1.094 289 S CA -0.798 57.026 58.200 -0.627 0.000 1.081 289 S CB 1.041 63.993 63.200 -0.414 0.000 1.007 289 S HN 0.856 nan 8.310 nan 0.000 0.475 290 E N 2.598 122.542 120.200 -0.426 0.000 2.072 290 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 290 E C 1.844 178.335 176.600 -0.181 0.000 0.985 290 E CA 1.029 57.311 56.400 -0.197 0.000 0.801 290 E CB -0.257 29.422 29.700 -0.035 0.000 0.750 290 E HN 0.649 nan 8.360 nan 0.000 0.452 291 S N -0.543 115.024 115.700 -0.222 0.000 2.345 291 S HA -0.090 4.378 4.470 -0.005 0.000 0.219 291 S C 2.027 176.562 174.600 -0.109 0.000 1.031 291 S CA 0.801 58.898 58.200 -0.171 0.000 0.984 291 S CB -0.293 62.761 63.200 -0.244 0.000 0.874 291 S HN 0.355 nan 8.310 nan 0.000 0.451 292 Y N 0.292 120.368 120.300 -0.372 0.000 2.133 292 Y HA 0.102 4.649 4.550 -0.005 0.000 0.287 292 Y C 2.207 177.731 175.900 -0.626 0.000 1.134 292 Y CA 0.256 58.020 58.100 -0.561 0.000 1.133 292 Y CB -0.065 37.834 38.460 -0.935 0.000 0.987 292 Y HN 0.589 nan 8.280 nan 0.000 0.502 293 G N -0.832 107.654 108.800 -0.524 0.000 2.198 293 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.156 293 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.156 293 G C -0.384 174.519 174.900 0.004 0.000 1.012 293 G CA -0.081 44.915 45.100 -0.174 0.000 0.692 293 G HN 0.389 nan 8.290 nan 0.000 0.492 294 F N -1.114 118.807 119.950 -0.047 0.000 2.985 294 F HA 0.743 5.267 4.527 -0.005 0.000 0.322 294 F C -0.857 174.973 175.800 0.049 0.000 1.187 294 F CA -1.842 56.215 58.000 0.095 0.000 0.910 294 F CB 0.015 39.086 39.000 0.118 0.000 1.411 294 F HN -0.151 nan 8.300 nan 0.000 0.492 295 D N 1.503 122.170 120.400 0.445 0.000 2.389 295 D HA 0.476 5.113 4.640 -0.005 0.000 0.247 295 D C -0.490 176.018 176.300 0.347 0.000 1.128 295 D CA 0.344 54.543 54.000 0.333 0.000 0.884 295 D CB 1.287 42.269 40.800 0.302 0.000 1.194 295 D HN 0.278 nan 8.370 nan 0.000 0.441 296 L N 1.575 122.968 121.223 0.283 0.000 2.271 296 L HA 0.403 4.740 4.340 -0.005 0.000 0.265 296 L C -0.658 176.288 176.870 0.126 0.000 1.013 296 L CA -1.065 53.892 54.840 0.194 0.000 0.820 296 L CB 0.740 42.854 42.059 0.091 0.000 1.352 296 L HN 0.311 nan 8.230 nan 0.000 0.443 297 Y N 0.308 120.493 120.300 -0.191 0.000 2.342 297 Y HA 0.599 5.146 4.550 -0.005 0.000 0.334 297 Y C -1.375 174.257 175.900 -0.447 0.000 1.067 297 Y CA -0.524 57.484 58.100 -0.152 0.000 1.128 297 Y CB 0.857 39.279 38.460 -0.065 0.000 1.200 297 Y HN 0.400 nan 8.280 nan 0.000 0.464 298 Y N 5.367 125.238 120.300 -0.716 0.000 2.581 298 Y HA 0.426 4.973 4.550 -0.005 0.000 0.345 298 Y C -1.488 174.003 175.900 -0.681 0.000 1.036 298 Y CA -1.281 56.502 58.100 -0.530 0.000 1.042 298 Y CB 1.654 39.971 38.460 -0.239 0.000 1.289 298 Y HN 0.579 nan 8.280 nan 0.000 0.471 299 F N 2.147 121.908 119.950 -0.315 0.000 2.426 299 F HA 0.782 5.306 4.527 -0.005 0.000 0.348 299 F C -0.505 175.250 175.800 -0.076 0.000 1.124 299 F CA -1.062 56.820 58.000 -0.196 0.000 1.008 299 F CB 0.820 39.772 39.000 -0.079 0.000 1.139 299 F HN 0.515 nan 8.300 nan 0.000 0.452 300 A N 8.892 131.337 122.820 -0.624 0.000 2.366 300 A HA 0.524 4.841 4.320 -0.005 0.000 0.322 300 A C -2.648 174.491 177.584 -0.741 0.000 1.397 300 A CA -1.636 50.111 52.037 -0.483 0.000 0.984 300 A CB -0.574 18.242 19.000 -0.306 0.000 1.149 300 A HN 0.502 nan 8.150 nan 0.000 0.540 301 P HA 0.030 nan 4.420 nan 0.000 0.275 301 P C -0.531 176.651 177.300 -0.196 0.000 1.227 301 P CA -0.197 62.702 63.100 -0.335 0.000 0.781 301 P CB 0.791 32.507 31.700 0.027 0.000 0.906 302 D N 2.819 123.136 120.400 -0.138 0.000 2.451 302 D HA -0.066 4.571 4.640 -0.005 0.000 0.254 302 D C 1.006 177.279 176.300 -0.046 0.000 1.204 302 D CA 0.430 54.380 54.000 -0.083 0.000 0.896 302 D CB 0.474 41.248 40.800 -0.043 0.000 1.136 302 D HN 0.313 nan 8.370 nan 0.000 0.499 303 E N 1.766 121.936 120.200 -0.051 0.000 2.171 303 E HA -0.176 4.171 4.350 -0.005 0.000 0.197 303 E C 1.646 178.234 176.600 -0.020 0.000 0.997 303 E CA 1.343 57.723 56.400 -0.033 0.000 0.810 303 E CB 0.176 29.854 29.700 -0.037 0.000 0.738 303 E HN 0.512 nan 8.360 nan 0.000 0.467 304 T N 0.524 115.065 114.554 -0.022 0.000 2.737 304 T HA -0.157 4.190 4.350 -0.005 0.000 0.265 304 T C 1.552 176.246 174.700 -0.010 0.000 1.038 304 T CA 1.614 63.705 62.100 -0.015 0.000 1.144 304 T CB -0.252 68.606 68.868 -0.017 0.000 0.866 304 T HN 0.146 nan 8.240 nan 0.000 0.434 305 D N 0.305 120.701 120.400 -0.007 0.000 2.183 305 D HA -0.003 4.634 4.640 -0.005 0.000 0.203 305 D C 1.899 178.204 176.300 0.008 0.000 0.969 305 D CA 0.186 54.186 54.000 -0.000 0.000 0.842 305 D CB -0.250 40.555 40.800 0.010 0.000 0.957 305 D HN 0.069 nan 8.370 nan 0.000 0.484 306 L N 0.730 121.963 121.223 0.016 0.000 2.129 306 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 306 L C 1.873 178.761 176.870 0.029 0.000 1.087 306 L CA 1.679 56.539 54.840 0.032 0.000 0.757 306 L CB -0.305 41.771 42.059 0.027 0.000 0.896 306 L HN 0.032 nan 8.230 nan 0.000 0.434 307 E N -0.842 119.366 120.200 0.013 0.000 2.076 307 E HA -0.181 4.166 4.350 -0.005 0.000 0.190 307 E C 2.276 178.878 176.600 0.004 0.000 0.979 307 E CA 0.661 57.069 56.400 0.013 0.000 0.807 307 E CB -0.270 29.433 29.700 0.005 0.000 0.761 307 E HN 0.478 nan 8.360 nan 0.000 0.454 308 R N 1.256 121.750 120.500 -0.010 0.000 2.096 308 R HA -0.158 4.179 4.340 -0.005 0.000 0.240 308 R C 2.442 178.710 176.300 -0.053 0.000 1.139 308 R CA 2.176 58.259 56.100 -0.028 0.000 0.952 308 R CB -0.254 30.027 30.300 -0.031 0.000 0.854 308 R HN 0.186 nan 8.270 nan 0.000 0.436 309 V N -1.883 117.996 119.914 -0.058 0.000 2.548 309 V HA -0.101 4.016 4.120 -0.005 0.000 0.249 309 V C 2.253 178.316 176.094 -0.052 0.000 1.055 309 V CA 1.379 63.599 62.300 -0.134 0.000 1.065 309 V CB -0.571 31.189 31.823 -0.105 0.000 0.681 309 V HN 0.259 nan 8.190 nan 0.000 0.462 310 I N 0.561 121.166 120.570 0.059 0.000 2.179 310 I HA -0.122 4.045 4.170 -0.005 0.000 0.242 310 I C 1.708 177.893 176.117 0.114 0.000 1.088 310 I CA 1.055 62.439 61.300 0.139 0.000 1.357 310 I CB -0.309 37.748 38.000 0.094 0.000 1.051 310 I HN 0.432 nan 8.210 nan 0.000 0.409 314 K N 0.697 121.214 120.400 0.194 0.000 2.057 314 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 314 K C 1.933 178.583 176.600 0.083 0.000 1.049 314 K CA 1.282 57.634 56.287 0.108 0.000 0.931 314 K CB -0.038 32.507 32.500 0.075 0.000 0.714 314 K HN -0.106 nan 8.250 nan 0.000 0.440 315 K N 0.913 121.355 120.400 0.071 0.000 2.288 315 K HA -0.024 4.293 4.320 -0.005 0.000 0.201 315 K C 2.009 178.645 176.600 0.060 0.000 1.048 315 K CA 0.913 57.230 56.287 0.050 0.000 0.956 315 K CB 0.008 32.524 32.500 0.028 0.000 0.746 315 K HN -0.052 nan 8.250 nan 0.000 0.461 316 S N 0.286 116.040 115.700 0.089 0.000 2.406 316 S HA 0.064 4.531 4.470 -0.005 0.000 0.228 316 S C 1.534 176.185 174.600 0.087 0.000 1.020 316 S CA 0.474 58.733 58.200 0.098 0.000 0.965 316 S CB 0.136 63.441 63.200 0.175 0.000 0.798 316 S HN 0.319 nan 8.310 nan 0.000 0.488 317 L N 1.325 122.599 121.223 0.086 0.000 2.741 317 L HA 0.266 4.603 4.340 -0.005 0.000 0.237 317 L C -0.666 176.241 176.870 0.062 0.000 1.178 317 L CA -0.169 54.710 54.840 0.066 0.000 0.973 317 L CB -0.098 41.988 42.059 0.045 0.000 1.255 317 L HN 0.092 nan 8.230 nan 0.000 0.498 318 D N 2.332 122.768 120.400 0.060 0.000 3.278 318 D HA -0.159 4.478 4.640 -0.005 0.000 0.233 318 D C 0.346 176.672 176.300 0.043 0.000 1.149 318 D CA 0.536 54.566 54.000 0.051 0.000 0.957 318 D CB -0.551 40.282 40.800 0.054 0.000 0.913 318 D HN 0.230 nan 8.370 nan 0.000 0.409 319 I N -1.208 119.386 120.570 0.040 0.000 3.252 319 I HA -0.149 4.018 4.170 -0.005 0.000 0.331 319 I C 1.204 177.338 176.117 0.028 0.000 1.237 319 I CA 0.513 61.833 61.300 0.033 0.000 1.436 319 I CB -1.140 36.878 38.000 0.029 0.000 1.338 319 I HN 0.080 nan 8.210 nan 0.000 0.512 320 T N 0.000 114.569 114.554 0.025 0.000 3.816 320 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 320 T CA 0.000 62.113 62.100 0.022 0.000 1.349 320 T CB 0.000 68.878 68.868 0.017 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658