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 2j4e_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF GSLA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.229 63.200 0.049 0.000 0.593 1 M N 2.709 122.361 119.600 0.086 0.000 2.374 1 M HA 0.481 4.961 4.480 -0.000 0.000 0.264 1 M C 2.076 178.407 176.300 0.052 0.000 1.067 1 M CA 1.557 56.919 55.300 0.104 0.000 1.103 1 M CB -0.624 32.071 32.600 0.158 0.000 1.402 1 M HN 0.585 nan 8.290 nan 0.000 0.444 2 A N 1.424 124.155 122.820 -0.149 0.000 1.884 2 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 2 A C 2.557 180.033 177.584 -0.180 0.000 1.197 2 A CA 2.650 54.342 52.037 -0.575 0.000 0.637 2 A CB -1.423 16.871 19.000 -1.178 0.000 0.827 2 A HN 0.737 nan 8.150 nan 0.000 0.450 3 A N -0.622 122.119 122.820 -0.131 0.000 1.883 3 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 3 A C 2.443 180.031 177.584 0.006 0.000 1.186 3 A CA 2.294 54.300 52.037 -0.051 0.000 0.624 3 A CB -1.025 17.946 19.000 -0.048 0.000 0.822 3 A HN 0.533 nan 8.150 nan 0.000 0.444 4 S N -0.226 115.488 115.700 0.024 0.000 2.399 4 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 4 S C 1.624 176.269 174.600 0.074 0.000 1.022 4 S CA 1.391 59.618 58.200 0.046 0.000 0.983 4 S CB -0.315 62.917 63.200 0.054 0.000 0.803 4 S HN 0.490 nan 8.310 nan 0.000 0.480 5 L N 0.884 122.185 121.223 0.130 0.000 2.477 5 L HA 0.223 4.563 4.340 -0.000 0.000 0.220 5 L C 0.701 177.640 176.870 0.115 0.000 1.106 5 L CA -0.078 54.865 54.840 0.173 0.000 0.851 5 L CB -0.055 42.200 42.059 0.327 0.000 0.994 5 L HN 0.117 nan 8.230 nan 0.000 0.462 6 V N 1.258 121.240 119.914 0.114 0.000 2.599 6 V HA 0.154 4.273 4.120 -0.000 0.000 0.300 6 V C 1.378 177.435 176.094 -0.062 0.000 1.034 6 V CA 1.473 63.767 62.300 -0.010 0.000 1.115 6 V CB 0.632 32.461 31.823 0.011 0.000 0.934 6 V HN 0.681 nan 8.190 nan 0.000 0.485 7 G N 4.839 113.562 108.800 -0.129 0.000 2.267 7 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 7 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 7 G C 0.492 175.354 174.900 -0.063 0.000 0.998 7 G CA 0.414 45.459 45.100 -0.092 0.000 0.620 7 G HN 0.607 nan 8.290 nan 0.000 0.529 8 K N 0.517 120.890 120.400 -0.046 0.000 2.117 8 K HA 0.411 4.731 4.320 -0.000 0.000 0.240 8 K C 0.314 176.907 176.600 -0.011 0.000 1.031 8 K CA -0.571 55.708 56.287 -0.012 0.000 0.909 8 K CB 0.858 33.369 32.500 0.018 0.000 1.097 8 K HN 0.250 nan 8.250 nan 0.000 0.492 9 K N 1.885 122.294 120.400 0.014 0.000 2.227 9 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 9 K C -0.745 175.888 176.600 0.055 0.000 1.041 9 K CA -0.234 56.071 56.287 0.029 0.000 0.905 9 K CB 0.383 32.901 32.500 0.030 0.000 1.068 9 K HN 0.433 nan 8.250 nan 0.000 0.470 10 I N 4.244 124.857 120.570 0.071 0.000 2.433 10 I HA 0.190 4.359 4.170 -0.000 0.000 0.292 10 I C -0.545 175.647 176.117 0.124 0.000 1.001 10 I CA -1.285 60.080 61.300 0.108 0.000 1.119 10 I CB 2.167 40.247 38.000 0.133 0.000 1.289 10 I HN 0.265 nan 8.210 nan 0.000 0.438 11 V N 6.330 126.326 119.914 0.137 0.000 2.368 11 V HA 0.137 4.257 4.120 -0.000 0.000 0.266 11 V C -0.202 176.034 176.094 0.236 0.000 1.045 11 V CA -0.381 62.009 62.300 0.149 0.000 0.899 11 V CB 0.852 32.738 31.823 0.104 0.000 1.006 11 V HN 0.405 nan 8.190 nan 0.000 0.470 12 F N 6.658 126.643 119.950 0.060 0.000 2.464 12 F HA 0.367 4.894 4.527 -0.000 0.000 0.353 12 F C 0.160 175.995 175.800 0.057 0.000 1.191 12 F CA -0.755 57.288 58.000 0.072 0.000 1.147 12 F CB 1.011 40.048 39.000 0.062 0.000 1.294 12 F HN 0.280 nan 8.300 nan 0.000 0.583 13 V N 7.362 127.297 119.914 0.034 0.000 2.353 13 V HA 0.511 4.631 4.120 -0.000 0.000 0.264 13 V C -0.332 175.597 176.094 -0.276 0.000 1.049 13 V CA 0.436 62.675 62.300 -0.102 0.000 0.896 13 V CB 0.665 32.493 31.823 0.007 0.000 1.025 13 V HN 0.911 nan 8.190 nan 0.000 0.475 14 T N 3.537 117.859 114.554 -0.387 0.000 2.889 14 T HA 0.528 4.877 4.350 -0.000 0.000 0.315 14 T C 0.738 175.290 174.700 -0.246 0.000 1.291 14 T CA 0.167 62.036 62.100 -0.384 0.000 1.028 14 T CB 1.679 70.131 68.868 -0.693 0.000 1.235 14 T HN 0.630 nan 8.240 nan 0.000 0.491 15 G N 2.049 110.748 108.800 -0.168 0.000 2.986 15 G HA2 0.130 4.089 3.960 -0.000 0.000 0.213 15 G HA3 0.130 4.089 3.960 -0.000 0.000 0.213 15 G C 0.522 175.350 174.900 -0.120 0.000 1.156 15 G CA -0.160 44.868 45.100 -0.120 0.000 0.763 15 G HN 0.649 nan 8.290 nan 0.000 0.547 16 N N 1.010 119.627 118.700 -0.139 0.000 2.420 16 N HA 0.403 5.143 4.740 -0.000 0.000 0.249 16 N C 1.118 176.543 175.510 -0.143 0.000 1.033 16 N CA 0.178 53.158 53.050 -0.118 0.000 0.944 16 N CB 1.676 40.122 38.487 -0.067 0.000 1.113 16 N HN -0.005 nan 8.380 nan 0.000 0.502 17 A N 4.644 127.371 122.820 -0.155 0.000 1.935 17 A HA -0.024 4.295 4.320 -0.000 0.000 0.214 17 A C 1.941 179.402 177.584 -0.206 0.000 1.178 17 A CA 0.981 52.927 52.037 -0.152 0.000 0.640 17 A CB -0.016 18.905 19.000 -0.131 0.000 0.825 17 A HN 0.706 nan 8.150 nan 0.000 0.447 18 K N 0.015 120.201 120.400 -0.358 0.000 2.057 18 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 18 K C 2.114 178.426 176.600 -0.479 0.000 1.049 18 K CA 1.676 57.589 56.287 -0.623 0.000 0.931 18 K CB -0.126 31.572 32.500 -1.336 0.000 0.714 18 K HN 0.439 nan 8.250 nan 0.000 0.440 19 K N 1.037 121.278 120.400 -0.266 0.000 2.057 19 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 19 K C 2.089 178.776 176.600 0.146 0.000 1.049 19 K CA 0.955 57.286 56.287 0.075 0.000 0.931 19 K CB -0.111 32.485 32.500 0.160 0.000 0.714 19 K HN 0.013 nan 8.250 nan 0.000 0.440 20 L N 1.635 122.918 121.223 0.099 0.000 2.046 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 20 L C 2.111 179.033 176.870 0.088 0.000 1.077 20 L CA 1.903 56.858 54.840 0.192 0.000 0.747 20 L CB -0.552 41.542 42.059 0.059 0.000 0.896 20 L HN 0.289 nan 8.230 nan 0.000 0.432 21 E N -0.598 119.592 120.200 -0.017 0.000 2.118 21 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 21 E C 1.930 178.515 176.600 -0.026 0.000 0.992 21 E CA 1.567 57.940 56.400 -0.044 0.000 0.804 21 E CB -0.022 29.615 29.700 -0.105 0.000 0.741 21 E HN 0.675 nan 8.360 nan 0.000 0.458 22 E N -0.247 119.949 120.200 -0.007 0.000 2.112 22 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 22 E C 2.233 178.840 176.600 0.012 0.000 0.979 22 E CA 0.832 57.241 56.400 0.014 0.000 0.814 22 E CB 0.210 29.948 29.700 0.063 0.000 0.762 22 E HN 0.169 nan 8.360 nan 0.000 0.460 23 V N 1.307 121.244 119.914 0.038 0.000 2.343 23 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 23 V C 2.386 178.414 176.094 -0.111 0.000 1.051 23 V CA 1.277 63.548 62.300 -0.048 0.000 1.036 23 V CB -0.320 31.466 31.823 -0.062 0.000 0.654 23 V HN 0.103 nan 8.190 nan 0.000 0.451 24 V N -0.760 119.123 119.914 -0.052 0.000 2.667 24 V HA -0.240 3.879 4.120 -0.000 0.000 0.252 24 V C 2.281 178.341 176.094 -0.058 0.000 1.065 24 V CA 1.688 63.952 62.300 -0.060 0.000 1.083 24 V CB -0.565 31.246 31.823 -0.020 0.000 0.692 24 V HN 0.557 nan 8.190 nan 0.000 0.468 25 Q N -0.896 118.877 119.800 -0.045 0.000 2.302 25 Q HA 0.084 4.423 4.340 -0.000 0.000 0.202 25 Q C 2.180 178.159 176.000 -0.035 0.000 0.936 25 Q CA 0.834 56.614 55.803 -0.038 0.000 0.886 25 Q CB 0.129 28.848 28.738 -0.033 0.000 0.986 25 Q HN 0.595 nan 8.270 nan 0.000 0.487 26 I N 0.485 121.031 120.570 -0.040 0.000 2.162 26 I HA -0.166 4.004 4.170 -0.000 0.000 0.238 26 I C 0.525 176.606 176.117 -0.060 0.000 1.076 26 I CA 0.604 61.896 61.300 -0.013 0.000 1.353 26 I CB 0.137 38.141 38.000 0.006 0.000 1.063 26 I HN 0.086 nan 8.210 nan 0.000 0.408 27 L N 1.952 123.079 121.223 -0.161 0.000 2.515 27 L HA 0.146 4.486 4.340 -0.000 0.000 0.281 27 L C 1.057 177.868 176.870 -0.099 0.000 1.131 27 L CA -0.491 54.228 54.840 -0.202 0.000 0.905 27 L CB -0.327 41.472 42.059 -0.434 0.000 1.246 27 L HN 0.175 nan 8.230 nan 0.000 0.463 28 G N 2.267 111.043 108.800 -0.041 0.000 2.711 28 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.186 28 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.186 28 G C 0.455 175.352 174.900 -0.005 0.000 1.635 28 G CA -0.171 44.919 45.100 -0.018 0.000 1.065 28 G HN 0.632 nan 8.290 nan 0.000 0.545 29 D N 0.123 120.525 120.400 0.004 0.000 2.319 29 D HA 0.015 4.654 4.640 -0.000 0.000 0.230 29 D C 1.759 178.070 176.300 0.019 0.000 1.094 29 D CA 0.278 54.283 54.000 0.008 0.000 0.856 29 D CB 0.271 41.071 40.800 0.000 0.000 0.915 29 D HN 0.625 nan 8.370 nan 0.000 0.517 30 K N -0.289 120.133 120.400 0.036 0.000 2.404 30 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 30 K C 0.132 176.779 176.600 0.078 0.000 1.023 30 K CA -0.392 55.920 56.287 0.041 0.000 1.094 30 K CB 0.157 32.681 32.500 0.040 0.000 0.841 30 K HN -0.133 nan 8.250 nan 0.000 0.523 31 F N 4.028 123.904 119.950 -0.124 0.000 2.405 31 F HA 0.276 4.803 4.527 0.001 0.000 0.355 31 F C -1.756 173.922 175.800 -0.204 0.000 1.121 31 F CA -3.007 54.878 58.000 -0.190 0.000 1.112 31 F CB 1.507 40.370 39.000 -0.227 0.000 1.126 31 F HN -0.081 nan 8.300 nan 0.000 0.481 32 P HA 0.083 nan 4.420 nan 0.000 0.252 32 P C -0.611 176.337 177.300 -0.587 0.000 1.265 32 P CA 0.438 63.226 63.100 -0.520 0.000 0.775 32 P CB -0.287 31.142 31.700 -0.451 0.000 1.128 33 C N -1.845 117.004 119.300 -0.751 0.000 2.971 33 C HA 0.597 5.057 4.460 -0.000 0.000 0.310 33 C C 0.063 175.001 174.990 -0.087 0.000 1.285 33 C CA -0.401 58.364 59.018 -0.421 0.000 1.593 33 C CB 1.720 29.121 27.740 -0.564 0.000 2.076 33 C HN 0.029 nan 8.230 nan 0.000 0.472 34 T N 2.102 116.641 114.554 -0.024 0.000 2.771 34 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 34 T C -0.513 174.222 174.700 0.059 0.000 0.982 34 T CA -0.203 61.914 62.100 0.029 0.000 0.978 34 T CB 0.531 69.403 68.868 0.007 0.000 0.930 34 T HN 0.387 nan 8.240 nan 0.000 0.447 35 L N 3.361 124.621 121.223 0.062 0.000 2.292 35 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 35 L C -0.521 176.393 176.870 0.073 0.000 1.065 35 L CA -0.844 54.036 54.840 0.067 0.000 0.806 35 L CB 1.262 43.337 42.059 0.025 0.000 1.175 35 L HN 0.351 nan 8.230 nan 0.000 0.431 36 V N 3.323 123.294 119.914 0.095 0.000 2.409 36 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 36 V C 0.329 176.482 176.094 0.099 0.000 1.017 36 V CA -0.688 61.658 62.300 0.077 0.000 0.841 36 V CB 1.577 33.435 31.823 0.058 0.000 1.003 36 V HN 0.856 nan 8.190 nan 0.000 0.426 37 A N 4.506 127.375 122.820 0.082 0.000 2.440 37 A HA 0.605 4.925 4.320 -0.000 0.000 0.251 37 A C -0.089 177.497 177.584 0.002 0.000 1.089 37 A CA -0.084 51.979 52.037 0.044 0.000 0.779 37 A CB 0.513 19.521 19.000 0.015 0.000 1.022 37 A HN 0.847 nan 8.150 nan 0.000 0.492 38 Q N 1.732 121.515 119.800 -0.028 0.000 2.290 38 Q HA 0.360 4.699 4.340 -0.000 0.000 0.269 38 Q C -0.723 175.238 176.000 -0.065 0.000 1.016 38 Q CA -0.594 55.191 55.803 -0.030 0.000 0.754 38 Q CB 1.026 29.761 28.738 -0.004 0.000 1.247 38 Q HN 0.744 nan 8.270 nan 0.000 0.451 39 K N 5.475 125.838 120.400 -0.062 0.000 2.262 39 K HA 0.347 4.667 4.320 -0.000 0.000 0.288 39 K C -1.100 175.468 176.600 -0.054 0.000 1.090 39 K CA -0.085 56.156 56.287 -0.076 0.000 0.918 39 K CB 0.295 32.752 32.500 -0.072 0.000 1.139 39 K HN 0.490 nan 8.250 nan 0.000 0.462 40 I N 2.613 123.148 120.570 -0.059 0.000 2.465 40 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 40 I C -0.878 175.213 176.117 -0.043 0.000 1.014 40 I CA -1.111 60.166 61.300 -0.038 0.000 1.093 40 I CB 2.021 40.008 38.000 -0.022 0.000 1.267 40 I HN 0.646 nan 8.210 nan 0.000 0.431 41 D N 6.394 126.777 120.400 -0.028 0.000 2.393 41 D HA 0.412 5.051 4.640 -0.000 0.000 0.232 41 D C -0.787 175.511 176.300 -0.003 0.000 1.192 41 D CA -0.144 53.844 54.000 -0.020 0.000 0.882 41 D CB 0.552 41.346 40.800 -0.009 0.000 1.038 41 D HN 0.166 nan 8.370 nan 0.000 0.499 42 L N 5.614 126.835 121.223 -0.004 0.000 2.350 42 L HA 0.432 4.771 4.340 -0.000 0.000 0.275 42 L C -1.649 175.232 176.870 0.019 0.000 1.099 42 L CA -1.534 53.309 54.840 0.005 0.000 0.808 42 L CB 0.532 42.596 42.059 0.008 0.000 1.149 42 L HN 0.377 nan 8.230 nan 0.000 0.442 43 P HA 0.206 nan 4.420 nan 0.000 0.275 43 P C -1.244 176.033 177.300 -0.037 0.000 1.228 43 P CA -0.490 62.599 63.100 -0.019 0.000 0.786 43 P CB 0.796 32.441 31.700 -0.091 0.000 0.927 44 E N 1.376 121.582 120.200 0.010 0.000 2.210 44 E HA 0.304 4.653 4.350 -0.000 0.000 0.266 44 E C -0.689 175.937 176.600 0.044 0.000 0.883 44 E CA -0.633 55.800 56.400 0.054 0.000 0.761 44 E CB 0.919 30.703 29.700 0.141 0.000 1.156 44 E HN 0.343 nan 8.360 nan 0.000 0.412 45 Y N 1.475 121.837 120.300 0.104 0.000 2.426 45 Y HA -0.010 4.540 4.550 -0.001 0.000 0.344 45 Y C 0.984 176.977 175.900 0.154 0.000 1.256 45 Y CA 0.227 58.389 58.100 0.102 0.000 1.451 45 Y CB 0.565 39.068 38.460 0.071 0.000 1.342 45 Y HN 0.388 nan 8.280 nan 0.000 0.600 46 Q N 0.656 120.683 119.800 0.380 0.000 2.354 46 Q HA 0.506 4.846 4.340 -0.000 0.000 0.244 46 Q C 0.366 176.529 176.000 0.271 0.000 0.969 46 Q CA 0.330 56.370 55.803 0.394 0.000 0.885 46 Q CB 1.205 30.115 28.738 0.285 0.000 1.241 46 Q HN 0.924 nan 8.270 nan 0.000 0.461 47 G N 0.783 109.727 108.800 0.240 0.000 2.291 47 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.249 47 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.249 47 G C -1.431 173.493 174.900 0.039 0.000 1.340 47 G CA -0.947 44.224 45.100 0.119 0.000 1.017 47 G HN 0.464 nan 8.290 nan 0.000 0.470 48 E N 0.995 121.206 120.200 0.018 0.000 2.373 48 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 48 E C -1.609 174.980 176.600 -0.017 0.000 1.073 48 E CA -1.391 55.005 56.400 -0.007 0.000 0.894 48 E CB 1.120 30.819 29.700 -0.001 0.000 1.008 48 E HN 0.104 nan 8.360 nan 0.000 0.420 49 P HA -0.154 nan 4.420 nan 0.000 0.215 49 P C 0.634 177.932 177.300 -0.003 0.000 1.153 49 P CA 1.225 64.309 63.100 -0.026 0.000 0.853 49 P CB 0.335 32.026 31.700 -0.015 0.000 0.788 50 D N -0.814 119.584 120.400 -0.002 0.000 2.084 50 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 50 D C 1.971 178.274 176.300 0.005 0.000 0.990 50 D CA 1.199 55.197 54.000 -0.003 0.000 0.826 50 D CB -0.681 40.111 40.800 -0.015 0.000 0.971 50 D HN 0.111 nan 8.370 nan 0.000 0.453 51 E N 0.604 120.807 120.200 0.004 0.000 2.153 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 51 E C 2.151 178.776 176.600 0.042 0.000 0.988 51 E CA 0.604 57.008 56.400 0.007 0.000 0.811 51 E CB -0.362 29.332 29.700 -0.011 0.000 0.746 51 E HN 0.321 nan 8.360 nan 0.000 0.466 52 I N -0.088 120.516 120.570 0.058 0.000 2.142 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 52 I C 2.267 178.440 176.117 0.094 0.000 1.078 52 I CA 1.297 62.659 61.300 0.104 0.000 1.343 52 I CB -0.358 37.686 38.000 0.074 0.000 1.046 52 I HN 0.065 nan 8.210 nan 0.000 0.405 53 S N 1.023 116.758 115.700 0.058 0.000 2.353 53 S HA -0.171 4.298 4.470 -0.000 0.000 0.222 53 S C 2.019 176.659 174.600 0.067 0.000 1.035 53 S CA 1.406 59.640 58.200 0.057 0.000 1.025 53 S CB -0.435 62.788 63.200 0.038 0.000 0.902 53 S HN 0.306 nan 8.310 nan 0.000 0.440 54 I N 1.641 122.241 120.570 0.051 0.000 2.118 54 I HA -0.265 3.904 4.170 -0.000 0.000 0.241 54 I C 2.852 179.014 176.117 0.074 0.000 1.070 54 I CA 1.323 62.651 61.300 0.047 0.000 1.327 54 I CB -0.382 37.631 38.000 0.021 0.000 1.034 54 I HN 0.297 nan 8.210 nan 0.000 0.405 55 Q N 0.460 120.320 119.800 0.101 0.000 2.079 55 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 55 Q C 2.202 178.295 176.000 0.155 0.000 0.974 55 Q CA 1.385 57.282 55.803 0.156 0.000 0.840 55 Q CB -0.322 28.578 28.738 0.270 0.000 0.898 55 Q HN 0.480 nan 8.270 nan 0.000 0.430 56 K N 0.200 120.680 120.400 0.134 0.000 2.063 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 56 K C 2.277 178.932 176.600 0.091 0.000 1.048 56 K CA 1.421 57.768 56.287 0.099 0.000 0.928 56 K CB -0.271 32.280 32.500 0.085 0.000 0.713 56 K HN 0.211 nan 8.250 nan 0.000 0.442 57 C N 1.363 120.721 119.300 0.097 0.000 2.436 57 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 57 C C 2.605 177.649 174.990 0.090 0.000 1.241 57 C CA 1.221 60.300 59.018 0.101 0.000 1.721 57 C CB -0.785 27.018 27.740 0.105 0.000 2.043 57 C HN 0.560 nan 8.230 nan 0.000 0.472 58 Q N -0.151 119.700 119.800 0.085 0.000 2.181 58 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 58 Q C 2.036 178.080 176.000 0.074 0.000 0.980 58 Q CA 2.062 57.911 55.803 0.077 0.000 0.862 58 Q CB -0.209 28.574 28.738 0.075 0.000 0.905 58 Q HN 0.745 nan 8.270 nan 0.000 0.429 59 E N 0.595 120.842 120.200 0.079 0.000 2.072 59 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 59 E C 1.763 178.395 176.600 0.053 0.000 0.985 59 E CA 1.250 57.688 56.400 0.062 0.000 0.801 59 E CB -0.167 29.564 29.700 0.053 0.000 0.750 59 E HN 0.327 nan 8.360 nan 0.000 0.452 60 A N 0.117 122.973 122.820 0.060 0.000 1.933 60 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 60 A C 2.473 180.094 177.584 0.062 0.000 1.175 60 A CA 1.512 53.584 52.037 0.059 0.000 0.628 60 A CB -0.782 18.263 19.000 0.076 0.000 0.814 60 A HN 0.210 nan 8.150 nan 0.000 0.444 61 V N 0.137 120.092 119.914 0.068 0.000 2.332 61 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 61 V C 2.653 178.778 176.094 0.052 0.000 1.055 61 V CA 2.309 64.648 62.300 0.064 0.000 1.038 61 V CB -0.778 31.084 31.823 0.065 0.000 0.651 61 V HN 0.545 nan 8.190 nan 0.000 0.450 62 R N -0.476 120.052 120.500 0.048 0.000 2.115 62 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 62 R C 2.198 178.518 176.300 0.034 0.000 1.111 62 R CA 1.359 57.483 56.100 0.040 0.000 0.976 62 R CB -0.202 30.122 30.300 0.039 0.000 0.870 62 R HN 0.616 nan 8.270 nan 0.000 0.445 63 Q N -0.532 119.288 119.800 0.034 0.000 2.408 63 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 63 Q C 1.463 177.480 176.000 0.028 0.000 0.919 63 Q CA 0.516 56.335 55.803 0.027 0.000 0.932 63 Q CB 0.941 29.692 28.738 0.023 0.000 1.058 63 Q HN 0.147 nan 8.270 nan 0.000 0.517 64 V N -1.362 118.573 119.914 0.036 0.000 3.090 64 V HA 0.012 4.132 4.120 -0.000 0.000 0.237 64 V C 0.837 176.955 176.094 0.040 0.000 1.209 64 V CA 0.659 62.981 62.300 0.038 0.000 1.209 64 V CB 0.579 32.430 31.823 0.047 0.000 0.971 64 V HN 0.180 nan 8.190 nan 0.000 0.477 65 Q N -0.616 119.210 119.800 0.044 0.000 3.367 65 Q HA -0.167 4.173 4.340 -0.000 0.000 0.180 65 Q C 0.852 176.880 176.000 0.046 0.000 1.072 65 Q CA 1.349 57.177 55.803 0.042 0.000 1.061 65 Q CB -1.737 27.021 28.738 0.034 0.000 0.903 65 Q HN 0.746 nan 8.270 nan 0.000 1.058 66 G N -0.128 108.703 108.800 0.051 0.000 2.535 66 G HA2 0.559 4.519 3.960 -0.000 0.000 0.282 66 G HA3 0.559 4.519 3.960 -0.000 0.000 0.282 66 G C -2.468 172.475 174.900 0.072 0.000 1.350 66 G CA -0.654 44.480 45.100 0.057 0.000 1.039 66 G HN 0.108 nan 8.290 nan 0.000 0.509 67 P HA 0.311 nan 4.420 nan 0.000 0.267 67 P C -0.675 176.698 177.300 0.121 0.000 1.200 67 P CA -0.121 63.042 63.100 0.106 0.000 0.772 67 P CB 1.155 32.920 31.700 0.109 0.000 0.855 68 V N 3.535 123.536 119.914 0.145 0.000 2.851 68 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 68 V C -0.836 175.385 176.094 0.211 0.000 1.129 68 V CA -0.610 61.788 62.300 0.163 0.000 0.932 68 V CB 2.267 34.172 31.823 0.135 0.000 1.024 68 V HN 0.315 nan 8.190 nan 0.000 0.426 69 L N 6.523 127.907 121.223 0.268 0.000 2.362 69 L HA 0.944 5.284 4.340 -0.000 0.000 0.275 69 L C -0.517 176.638 176.870 0.476 0.000 0.998 69 L CA -0.173 54.871 54.840 0.340 0.000 0.820 69 L CB 1.919 44.143 42.059 0.275 0.000 1.270 69 L HN 0.624 nan 8.230 nan 0.000 0.415 70 V N 1.662 121.828 119.914 0.421 0.000 3.158 70 V HA 1.054 5.174 4.120 -0.000 0.000 0.311 70 V C -1.243 175.064 176.094 0.356 0.000 1.181 70 V CA -0.454 62.083 62.300 0.394 0.000 1.054 70 V CB 2.019 33.962 31.823 0.201 0.000 1.085 70 V HN 1.016 nan 8.190 nan 0.000 0.446 71 E N -0.233 120.093 120.200 0.210 0.000 2.390 71 E HA 0.694 5.043 4.350 -0.000 0.000 0.280 71 E C -2.104 174.459 176.600 -0.061 0.000 0.992 71 E CA -0.490 55.859 56.400 -0.085 0.000 0.790 71 E CB 2.089 31.438 29.700 -0.586 0.000 1.248 71 E HN 0.716 nan 8.360 nan 0.000 0.447 72 D N 0.595 120.938 120.400 -0.096 0.000 2.787 72 D HA 0.498 5.138 4.640 -0.000 0.000 0.246 72 D C -1.306 174.976 176.300 -0.029 0.000 1.150 72 D CA -0.383 53.594 54.000 -0.038 0.000 0.864 72 D CB 2.224 43.018 40.800 -0.011 0.000 1.481 72 D HN 0.431 nan 8.370 nan 0.000 0.509 73 T N 1.550 116.119 114.554 0.024 0.000 2.859 73 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 73 T C -0.628 174.091 174.700 0.031 0.000 1.005 73 T CA -0.302 61.857 62.100 0.098 0.000 1.025 73 T CB 0.661 69.669 68.868 0.234 0.000 0.977 73 T HN 0.390 nan 8.240 nan 0.000 0.458 74 C N 3.111 122.390 119.300 -0.035 0.000 2.563 74 C HA 0.745 5.205 4.460 -0.000 0.000 0.314 74 C C -0.687 174.078 174.990 -0.375 0.000 1.199 74 C CA -0.930 57.979 59.018 -0.182 0.000 1.564 74 C CB 1.050 28.685 27.740 -0.175 0.000 2.173 74 C HN 0.787 nan 8.230 nan 0.000 0.485 75 L N 2.937 123.828 121.223 -0.553 0.000 2.343 75 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 75 L C -0.903 175.569 176.870 -0.664 0.000 0.996 75 L CA 0.097 54.455 54.840 -0.804 0.000 0.831 75 L CB 0.625 41.969 42.059 -1.192 0.000 1.232 75 L HN 0.867 nan 8.230 nan 0.000 0.413 76 C N 5.424 124.328 119.300 -0.660 0.000 2.340 76 C HA 0.590 5.050 4.460 -0.000 0.000 0.323 76 C C -0.573 174.248 174.990 -0.282 0.000 1.260 76 C CA -0.996 57.620 59.018 -0.670 0.000 1.464 76 C CB 0.281 27.322 27.740 -1.165 0.000 2.156 76 C HN 0.505 nan 8.230 nan 0.000 0.476 77 F N 2.644 122.338 119.950 -0.426 0.000 2.405 77 F HA 0.289 4.816 4.527 -0.001 0.000 0.355 77 F C 1.256 176.911 175.800 -0.243 0.000 1.121 77 F CA -1.079 56.736 58.000 -0.307 0.000 1.112 77 F CB 0.161 38.974 39.000 -0.311 0.000 1.126 77 F HN 0.653 nan 8.300 nan 0.000 0.481 78 N N 1.933 120.646 118.700 0.021 0.000 2.188 78 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 78 N C 1.939 177.428 175.510 -0.035 0.000 1.018 78 N CA 1.028 54.091 53.050 0.022 0.000 0.858 78 N CB 0.084 38.606 38.487 0.058 0.000 0.989 78 N HN 0.675 nan 8.380 nan 0.000 0.426 79 A N 1.257 124.017 122.820 -0.100 0.000 1.948 79 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 79 A C 1.711 179.095 177.584 -0.333 0.000 1.177 79 A CA 1.145 53.050 52.037 -0.220 0.000 0.636 79 A CB -0.531 18.221 19.000 -0.414 0.000 0.815 79 A HN 0.242 nan 8.150 nan 0.000 0.449 80 L N -1.080 119.966 121.223 -0.294 0.000 2.728 80 L HA 0.305 4.644 4.340 -0.000 0.000 0.235 80 L C 1.306 178.098 176.870 -0.130 0.000 1.197 80 L CA 0.249 54.939 54.840 -0.249 0.000 0.992 80 L CB -0.615 41.273 42.059 -0.284 0.000 1.263 80 L HN 0.517 nan 8.230 nan 0.000 0.484 81 G N 0.646 109.401 108.800 -0.076 0.000 2.221 81 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.265 81 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.265 81 G C 0.915 175.792 174.900 -0.039 0.000 1.041 81 G CA 0.401 45.483 45.100 -0.030 0.000 0.807 81 G HN 0.759 nan 8.290 nan 0.000 0.502 82 G N -2.144 106.609 108.800 -0.077 0.000 2.141 82 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.242 82 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.242 82 G C 0.334 175.086 174.900 -0.246 0.000 0.982 82 G CA 0.469 45.484 45.100 -0.142 0.000 0.662 82 G HN 1.302 nan 8.290 nan 0.000 0.527 83 L N 0.489 121.552 121.223 -0.267 0.000 2.360 83 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 83 L C -0.458 175.979 176.870 -0.721 0.000 1.057 83 L CA -2.221 52.390 54.840 -0.381 0.000 0.803 83 L CB 1.536 43.432 42.059 -0.272 0.000 1.207 83 L HN -0.116 nan 8.230 nan 0.000 0.445 84 P HA -0.067 nan 4.420 nan 0.000 0.221 84 P C 0.945 177.987 177.300 -0.431 0.000 1.150 84 P CA 1.366 64.007 63.100 -0.765 0.000 0.800 84 P CB 0.419 31.439 31.700 -1.134 0.000 0.787 85 G N 1.252 109.742 108.800 -0.516 0.000 2.574 85 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.301 85 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.301 85 G C -1.498 173.179 174.900 -0.371 0.000 1.166 85 G CA 0.863 45.711 45.100 -0.419 0.000 0.971 85 G HN 0.224 nan 8.290 nan 0.000 0.542 86 P HA 0.116 nan 4.420 nan 0.000 0.241 86 P C 0.489 177.579 177.300 -0.349 0.000 1.191 86 P CA 1.291 64.128 63.100 -0.437 0.000 0.771 86 P CB -0.116 31.250 31.700 -0.556 0.000 0.929 87 Y N -1.441 118.902 120.300 0.072 0.000 2.571 87 Y HA 0.196 4.746 4.550 -0.000 0.000 0.275 87 Y C 1.991 178.037 175.900 0.242 0.000 1.179 87 Y CA -0.902 57.372 58.100 0.289 0.000 1.242 87 Y CB -0.939 37.729 38.460 0.346 0.000 1.126 87 Y HN -0.169 nan 8.280 nan 0.000 0.524 88 I N 1.226 121.833 120.570 0.061 0.000 2.194 88 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 88 I C 2.408 178.573 176.117 0.080 0.000 1.093 88 I CA 1.547 62.840 61.300 -0.012 0.000 1.355 88 I CB -0.338 37.557 38.000 -0.174 0.000 1.046 88 I HN 0.219 nan 8.210 nan 0.000 0.413 89 K N -0.189 120.159 120.400 -0.087 0.000 2.052 89 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 89 K C 2.044 178.497 176.600 -0.245 0.000 1.053 89 K CA 2.814 58.908 56.287 -0.322 0.000 0.934 89 K CB -0.641 31.365 32.500 -0.822 0.000 0.717 89 K HN 0.519 nan 8.250 nan 0.000 0.450 90 W N -0.749 120.660 121.300 0.181 0.000 2.595 90 W HA 0.044 4.704 4.660 -0.001 0.000 0.257 90 W C 1.754 178.276 176.519 0.006 0.000 1.267 90 W CA -0.149 57.242 57.345 0.078 0.000 1.300 90 W CB -0.256 29.225 29.460 0.035 0.000 1.120 90 W HN 0.038 nan 8.180 nan 0.000 0.618 91 F N -0.716 119.338 119.950 0.172 0.000 2.262 91 F HA -0.047 4.480 4.527 -0.000 0.000 0.292 91 F C 2.315 178.168 175.800 0.087 0.000 1.081 91 F CA 0.569 58.630 58.000 0.101 0.000 1.355 91 F CB -0.881 38.135 39.000 0.026 0.000 1.069 91 F HN -0.245 nan 8.300 nan 0.000 0.506 92 L N 0.784 122.166 121.223 0.264 0.000 2.042 92 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 92 L C 2.246 179.198 176.870 0.135 0.000 1.076 92 L CA 1.932 56.891 54.840 0.199 0.000 0.749 92 L CB -0.823 41.362 42.059 0.208 0.000 0.893 92 L HN 0.226 nan 8.230 nan 0.000 0.432 93 E N -1.143 119.117 120.200 0.101 0.000 2.153 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 93 E C 1.685 178.331 176.600 0.076 0.000 0.988 93 E CA 1.055 57.499 56.400 0.075 0.000 0.811 93 E CB 0.172 29.918 29.700 0.076 0.000 0.746 93 E HN 0.384 nan 8.360 nan 0.000 0.466 94 K N -0.337 120.104 120.400 0.069 0.000 2.214 94 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 94 K C 2.102 178.734 176.600 0.054 0.000 1.049 94 K CA 0.373 56.681 56.287 0.035 0.000 0.978 94 K CB 0.139 32.620 32.500 -0.033 0.000 0.842 94 K HN 0.216 nan 8.250 nan 0.000 0.474 95 L N 0.845 122.122 121.223 0.090 0.000 2.354 95 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 95 L C -0.182 176.764 176.870 0.127 0.000 1.091 95 L CA 0.051 54.962 54.840 0.118 0.000 0.828 95 L CB -0.042 42.123 42.059 0.177 0.000 0.973 95 L HN 0.046 nan 8.230 nan 0.000 0.461 96 K N -2.039 118.440 120.400 0.133 0.000 0.847 96 K HA -0.195 4.125 4.320 -0.000 0.000 0.800 96 K C -2.178 174.521 176.600 0.165 0.000 2.306 96 K CA 0.270 56.637 56.287 0.134 0.000 1.514 96 K CB -1.925 30.638 32.500 0.104 0.000 2.737 96 K HN -0.158 nan 8.250 nan 0.000 0.219 97 P HA -0.131 nan 4.420 nan 0.000 0.215 97 P C 1.359 178.760 177.300 0.169 0.000 1.157 97 P CA 1.326 64.536 63.100 0.184 0.000 0.863 97 P CB 0.086 31.884 31.700 0.162 0.000 0.787 98 E N -0.227 120.054 120.200 0.136 0.000 2.114 98 E HA -0.185 4.164 4.350 -0.000 0.000 0.199 98 E C 2.137 178.840 176.600 0.171 0.000 1.008 98 E CA 1.983 58.465 56.400 0.136 0.000 0.810 98 E CB -0.969 28.792 29.700 0.102 0.000 0.739 98 E HN 0.198 nan 8.360 nan 0.000 0.456 99 G N 0.753 109.648 108.800 0.158 0.000 2.403 99 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 99 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 99 G C 1.758 176.779 174.900 0.202 0.000 1.154 99 G CA 0.364 45.561 45.100 0.161 0.000 0.784 99 G HN 0.207 nan 8.290 nan 0.000 0.538 100 L N -0.321 121.043 121.223 0.236 0.000 2.131 100 L HA -0.079 4.260 4.340 -0.000 0.000 0.210 100 L C 2.591 179.631 176.870 0.283 0.000 1.092 100 L CA 1.187 56.206 54.840 0.300 0.000 0.759 100 L CB -0.373 41.881 42.059 0.325 0.000 0.903 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 H N 0.249 119.384 119.070 0.109 0.000 2.307 101 H HA -0.149 4.407 4.556 -0.001 0.000 0.303 101 H C 2.295 177.661 175.328 0.064 0.000 1.073 101 H CA 1.684 57.755 56.048 0.037 0.000 1.338 101 H CB 0.025 29.801 29.762 0.024 0.000 1.389 101 H HN 0.217 nan 8.280 nan 0.000 0.503 102 Q N -0.523 119.314 119.800 0.062 0.000 2.248 102 Q HA -0.157 4.182 4.340 -0.000 0.000 0.208 102 Q C 2.197 178.219 176.000 0.036 0.000 0.984 102 Q CA 1.251 57.060 55.803 0.009 0.000 0.875 102 Q CB -0.176 28.610 28.738 0.078 0.000 0.910 102 Q HN 0.352 nan 8.270 nan 0.000 0.433 103 L N 0.130 121.417 121.223 0.107 0.000 2.127 103 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 103 L C 1.535 178.504 176.870 0.165 0.000 1.089 103 L CA 1.591 56.528 54.840 0.162 0.000 0.757 103 L CB -0.021 42.176 42.059 0.230 0.000 0.899 103 L HN 0.203 nan 8.230 nan 0.000 0.434 104 L N -1.274 119.991 121.223 0.069 0.000 2.653 104 L HA 0.176 4.516 4.340 -0.000 0.000 0.231 104 L C 2.245 179.164 176.870 0.082 0.000 1.153 104 L CA 0.300 55.194 54.840 0.090 0.000 0.933 104 L CB -0.603 41.394 42.059 -0.105 0.000 1.175 104 L HN 0.223 nan 8.230 nan 0.000 0.473 105 A N 0.800 123.624 122.820 0.006 0.000 1.892 105 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 105 A C 2.138 179.716 177.584 -0.009 0.000 1.188 105 A CA 1.980 53.988 52.037 -0.048 0.000 0.631 105 A CB -0.859 18.121 19.000 -0.034 0.000 0.822 105 A HN 0.439 nan 8.150 nan 0.000 0.447 106 G N -2.391 106.411 108.800 0.003 0.000 3.181 106 G HA2 0.387 4.346 3.960 -0.000 0.000 0.219 106 G HA3 0.387 4.346 3.960 -0.000 0.000 0.219 106 G C -0.085 174.630 174.900 -0.308 0.000 1.182 106 G CA -0.275 44.737 45.100 -0.146 0.000 0.791 106 G HN 0.255 nan 8.290 nan 0.000 0.537 107 F N -0.804 119.123 119.950 -0.039 0.000 2.495 107 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 107 F C 1.176 176.950 175.800 -0.043 0.000 1.103 107 F CA -0.981 57.000 58.000 -0.032 0.000 0.949 107 F CB 2.337 41.321 39.000 -0.026 0.000 1.142 107 F HN 0.068 nan 8.300 nan 0.000 0.457 108 E N 0.687 120.973 120.200 0.143 0.000 2.112 108 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 108 E C 0.077 176.716 176.600 0.064 0.000 0.979 108 E CA 0.506 56.948 56.400 0.070 0.000 0.814 108 E CB 0.156 29.881 29.700 0.043 0.000 0.762 108 E HN 0.476 nan 8.360 nan 0.000 0.460 109 D N 0.508 120.962 120.400 0.090 0.000 2.325 109 D HA 0.001 4.641 4.640 -0.000 0.000 0.251 109 D C 0.087 176.372 176.300 -0.026 0.000 1.196 109 D CA 0.077 54.096 54.000 0.031 0.000 0.866 109 D CB 0.839 41.662 40.800 0.037 0.000 1.101 109 D HN -0.086 nan 8.370 nan 0.000 0.476 110 K N 1.497 121.861 120.400 -0.059 0.000 2.358 110 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 110 K C 0.543 177.042 176.600 -0.168 0.000 1.025 110 K CA -0.164 56.045 56.287 -0.130 0.000 1.104 110 K CB -0.061 32.387 32.500 -0.086 0.000 0.855 110 K HN 0.417 nan 8.250 nan 0.000 0.531 111 S N 0.866 116.505 115.700 -0.103 0.000 2.572 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.279 111 S C 0.197 174.760 174.600 -0.061 0.000 1.341 111 S CA -0.495 57.663 58.200 -0.070 0.000 1.043 111 S CB 1.332 64.525 63.200 -0.011 0.000 0.887 111 S HN 0.245 nan 8.310 nan 0.000 0.516 112 A N 1.575 124.397 122.820 0.005 0.000 2.610 112 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 112 A C -1.370 176.375 177.584 0.269 0.000 1.086 112 A CA -1.066 51.011 52.037 0.066 0.000 0.677 112 A CB 0.917 19.908 19.000 -0.015 0.000 1.278 112 A HN 1.640 nan 8.150 nan 0.000 0.414 113 Y N -1.867 118.497 120.300 0.107 0.000 2.562 113 Y HA 0.854 5.404 4.550 -0.000 0.000 0.345 113 Y C -0.336 175.458 175.900 -0.177 0.000 1.045 113 Y CA -1.011 57.133 58.100 0.074 0.000 1.028 113 Y CB 1.461 39.954 38.460 0.055 0.000 1.297 113 Y HN 1.249 nan 8.280 nan 0.000 0.463 114 A N 3.217 125.959 122.820 -0.129 0.000 2.303 114 A HA 0.699 5.019 4.320 -0.000 0.000 0.320 114 A C -1.871 175.731 177.584 0.031 0.000 1.192 114 A CA -0.662 51.144 52.037 -0.386 0.000 0.821 114 A CB 1.057 19.551 19.000 -0.844 0.000 1.188 114 A HN 0.839 nan 8.150 nan 0.000 0.492 115 L N 3.037 124.296 121.223 0.059 0.000 2.341 115 L HA 0.732 5.071 4.340 -0.000 0.000 0.278 115 L C -0.763 176.222 176.870 0.191 0.000 1.005 115 L CA -0.472 54.478 54.840 0.184 0.000 0.818 115 L CB 1.408 43.587 42.059 0.201 0.000 1.259 115 L HN 0.768 nan 8.230 nan 0.000 0.418 116 C N 3.865 123.309 119.300 0.241 0.000 2.346 116 C HA 0.816 5.276 4.460 -0.000 0.000 0.326 116 C C -0.284 174.753 174.990 0.079 0.000 1.224 116 C CA -0.099 59.023 59.018 0.173 0.000 1.408 116 C CB 0.375 28.239 27.740 0.206 0.000 2.089 116 C HN 0.955 nan 8.230 nan 0.000 0.456 117 T N 6.337 120.879 114.554 -0.019 0.000 2.779 117 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 117 T C -0.721 173.929 174.700 -0.083 0.000 0.987 117 T CA 0.036 62.151 62.100 0.026 0.000 0.966 117 T CB 0.571 69.459 68.868 0.034 0.000 0.933 117 T HN 0.502 nan 8.240 nan 0.000 0.442 118 F N 1.819 121.862 119.950 0.156 0.000 2.397 118 F HA 0.655 5.182 4.527 -0.000 0.000 0.331 118 F C 0.581 176.507 175.800 0.210 0.000 1.090 118 F CA -0.803 57.308 58.000 0.185 0.000 1.065 118 F CB 1.210 40.313 39.000 0.171 0.000 1.184 118 F HN 0.596 nan 8.300 nan 0.000 0.499 119 A N 3.840 126.873 122.820 0.355 0.000 2.353 119 A HA 0.711 5.031 4.320 -0.000 0.000 0.299 119 A C -1.909 175.838 177.584 0.272 0.000 1.089 119 A CA -0.577 51.600 52.037 0.235 0.000 0.736 119 A CB 1.116 20.201 19.000 0.141 0.000 1.195 119 A HN 0.666 nan 8.150 nan 0.000 0.447 120 L N 2.376 123.755 121.223 0.261 0.000 2.341 120 L HA 0.835 5.174 4.340 -0.000 0.000 0.278 120 L C -0.141 176.839 176.870 0.184 0.000 1.005 120 L CA 0.120 55.127 54.840 0.277 0.000 0.818 120 L CB 1.898 44.208 42.059 0.418 0.000 1.259 120 L HN 0.621 nan 8.230 nan 0.000 0.418 121 S N 1.105 116.908 115.700 0.172 0.000 2.568 121 S HA 0.515 4.985 4.470 -0.000 0.000 0.293 121 S C 0.916 175.598 174.600 0.137 0.000 1.089 121 S CA 0.121 58.399 58.200 0.130 0.000 0.945 121 S CB 1.521 64.784 63.200 0.105 0.000 1.077 121 S HN 0.869 nan 8.310 nan 0.000 0.485 122 T N 0.680 115.303 114.554 0.114 0.000 2.985 122 T HA 0.338 4.688 4.350 -0.000 0.000 0.266 122 T C 1.428 176.181 174.700 0.090 0.000 1.076 122 T CA 1.227 63.392 62.100 0.108 0.000 1.135 122 T CB -0.243 68.679 68.868 0.091 0.000 0.890 122 T HN 1.530 nan 8.240 nan 0.000 0.480 123 G N 0.907 109.755 108.800 0.080 0.000 2.699 123 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.198 123 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.198 123 G C -0.214 174.719 174.900 0.055 0.000 1.033 123 G CA -0.025 45.115 45.100 0.067 0.000 0.728 123 G HN 0.620 nan 8.290 nan 0.000 0.484 124 D N 2.639 123.070 120.400 0.052 0.000 2.382 124 D HA 0.341 4.980 4.640 -0.000 0.000 0.259 124 D C -0.852 175.474 176.300 0.043 0.000 1.224 124 D CA -0.924 53.102 54.000 0.043 0.000 0.894 124 D CB 1.654 42.478 40.800 0.039 0.000 1.127 124 D HN 0.181 nan 8.370 nan 0.000 0.487 125 P HA -0.016 nan 4.420 nan 0.000 0.233 125 P C 1.144 178.463 177.300 0.033 0.000 1.167 125 P CA 0.244 63.368 63.100 0.039 0.000 0.770 125 P CB 0.424 32.147 31.700 0.038 0.000 0.837 126 S N -0.869 114.848 115.700 0.028 0.000 2.425 126 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 126 S C 1.013 175.625 174.600 0.020 0.000 1.024 126 S CA -0.006 58.208 58.200 0.022 0.000 0.951 126 S CB -0.410 62.802 63.200 0.020 0.000 0.796 126 S HN 0.272 nan 8.310 nan 0.000 0.498 127 Q N 1.815 121.629 119.800 0.024 0.000 2.227 127 Q HA 0.504 4.844 4.340 -0.000 0.000 0.245 127 Q C -2.650 173.363 176.000 0.021 0.000 0.926 127 Q CA -2.077 53.739 55.803 0.021 0.000 0.895 127 Q CB 0.427 29.180 28.738 0.026 0.000 1.230 127 Q HN 0.124 nan 8.270 nan 0.000 0.450 128 P HA 0.085 nan 4.420 nan 0.000 0.274 128 P C -0.720 176.581 177.300 0.002 0.000 1.237 128 P CA -0.475 62.626 63.100 0.001 0.000 0.793 128 P CB 0.802 32.492 31.700 -0.016 0.000 0.977 129 V N 3.001 122.912 119.914 -0.005 0.000 2.498 129 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 129 V C 1.019 177.070 176.094 -0.072 0.000 1.048 129 V CA -0.315 61.983 62.300 -0.004 0.000 0.967 129 V CB 0.459 32.292 31.823 0.016 0.000 0.988 129 V HN 0.482 nan 8.190 nan 0.000 0.473 130 R N 4.294 124.728 120.500 -0.110 0.000 2.368 130 R HA 0.591 4.930 4.340 -0.000 0.000 0.302 130 R C -0.934 175.076 176.300 -0.484 0.000 1.002 130 R CA -0.437 55.465 56.100 -0.329 0.000 0.929 130 R CB 1.114 31.178 30.300 -0.392 0.000 1.073 130 R HN 0.636 nan 8.270 nan 0.000 0.464 131 L N 3.948 124.776 121.223 -0.658 0.000 2.330 131 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 131 L C -0.786 175.538 176.870 -0.911 0.000 1.013 131 L CA -0.793 53.730 54.840 -0.529 0.000 0.816 131 L CB 1.224 43.142 42.059 -0.236 0.000 1.287 131 L HN 0.447 nan 8.230 nan 0.000 0.435 132 F N 0.474 120.453 119.950 0.049 0.000 2.671 132 F HA 0.478 5.004 4.527 -0.002 0.000 0.332 132 F C -0.237 175.638 175.800 0.125 0.000 1.189 132 F CA -0.739 57.299 58.000 0.063 0.000 0.988 132 F CB 1.349 40.389 39.000 0.066 0.000 1.258 132 F HN 0.280 nan 8.300 nan 0.000 0.471 133 R N 1.082 121.707 120.500 0.207 0.000 2.573 133 R HA 0.916 5.255 4.340 -0.000 0.000 0.272 133 R C -0.036 176.367 176.300 0.171 0.000 1.009 133 R CA -1.093 55.109 56.100 0.170 0.000 1.059 133 R CB 1.423 31.781 30.300 0.096 0.000 1.112 133 R HN 0.793 nan 8.270 nan 0.000 0.517 134 G N 0.265 109.168 108.800 0.172 0.000 2.706 134 G HA2 0.586 4.546 3.960 -0.000 0.000 0.297 134 G HA3 0.586 4.546 3.960 -0.000 0.000 0.297 134 G C -1.508 173.506 174.900 0.190 0.000 1.403 134 G CA -1.112 44.082 45.100 0.157 0.000 0.954 134 G HN 0.597 nan 8.290 nan 0.000 0.500 135 R N -0.020 120.587 120.500 0.179 0.000 2.538 135 R HA 0.701 5.041 4.340 -0.000 0.000 0.292 135 R C -1.144 175.302 176.300 0.243 0.000 1.008 135 R CA -0.699 55.527 56.100 0.210 0.000 0.896 135 R CB 1.737 32.111 30.300 0.122 0.000 1.187 135 R HN 0.326 nan 8.270 nan 0.000 0.440 136 T N 1.739 116.491 114.554 0.330 0.000 2.875 136 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 136 T C -0.252 174.691 174.700 0.405 0.000 0.995 136 T CA -0.336 61.996 62.100 0.386 0.000 1.060 136 T CB 1.578 70.770 68.868 0.541 0.000 0.967 136 T HN 0.542 nan 8.240 nan 0.000 0.476 137 S N 1.010 116.919 115.700 0.348 0.000 2.565 137 S HA 0.871 5.341 4.470 -0.000 0.000 0.290 137 S C 0.388 175.115 174.600 0.211 0.000 1.150 137 S CA -0.503 57.884 58.200 0.311 0.000 1.058 137 S CB 1.495 64.799 63.200 0.172 0.000 1.032 137 S HN 1.015 nan 8.310 nan 0.000 0.510 138 G N 1.603 110.430 108.800 0.046 0.000 2.570 138 G HA2 0.619 4.579 3.960 -0.000 0.000 0.310 138 G HA3 0.619 4.579 3.960 -0.000 0.000 0.310 138 G C -1.930 172.740 174.900 -0.384 0.000 1.266 138 G CA -0.908 43.917 45.100 -0.458 0.000 0.825 138 G HN 0.732 nan 8.290 nan 0.000 0.483 139 R N -0.959 119.214 120.500 -0.546 0.000 2.808 139 R HA 0.676 5.015 4.340 -0.000 0.000 0.272 139 R C -1.289 174.793 176.300 -0.363 0.000 0.995 139 R CA -0.929 54.966 56.100 -0.341 0.000 0.917 139 R CB 1.687 31.860 30.300 -0.213 0.000 1.217 139 R HN 0.332 nan 8.270 nan 0.000 0.471 140 I N 2.821 123.219 120.570 -0.287 0.000 2.371 140 I HA 0.238 4.407 4.170 -0.000 0.000 0.290 140 I C 0.575 176.642 176.117 -0.084 0.000 1.028 140 I CA -0.570 60.594 61.300 -0.226 0.000 1.345 140 I CB 0.924 38.656 38.000 -0.446 0.000 1.407 140 I HN 0.563 nan 8.210 nan 0.000 0.501 141 V N 3.032 122.856 119.914 -0.149 0.000 3.074 141 V HA 0.887 5.006 4.120 -0.000 0.000 0.314 141 V C 0.252 175.959 176.094 -0.646 0.000 1.117 141 V CA -1.339 60.766 62.300 -0.326 0.000 1.014 141 V CB 1.432 33.128 31.823 -0.212 0.000 1.057 141 V HN 0.785 nan 8.190 nan 0.000 0.438 142 A N 3.018 125.297 122.820 -0.903 0.000 2.546 142 A HA 0.489 4.808 4.320 -0.000 0.000 0.243 142 A C -1.914 175.524 177.584 -0.244 0.000 1.063 142 A CA -0.661 51.011 52.037 -0.609 0.000 0.757 142 A CB -0.854 17.948 19.000 -0.330 0.000 0.991 142 A HN 0.835 nan 8.150 nan 0.000 0.503 143 P HA 0.100 nan 4.420 nan 0.000 0.261 143 P C -0.549 176.740 177.300 -0.019 0.000 1.183 143 P CA 0.571 63.653 63.100 -0.031 0.000 0.761 143 P CB 0.330 32.043 31.700 0.021 0.000 0.785 144 R N 2.139 122.637 120.500 -0.003 0.000 2.532 144 R HA 0.608 4.948 4.340 -0.000 0.000 0.297 144 R C 0.606 176.925 176.300 0.032 0.000 0.984 144 R CA -0.172 55.932 56.100 0.006 0.000 0.884 144 R CB 2.089 32.385 30.300 -0.007 0.000 1.182 144 R HN 0.789 nan 8.270 nan 0.000 0.442 145 G N 1.174 109.993 108.800 0.032 0.000 1.954 145 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.169 145 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.169 145 G C -1.504 173.420 174.900 0.039 0.000 1.013 145 G CA 0.020 45.145 45.100 0.041 0.000 1.258 145 G HN 0.748 nan 8.290 nan 0.000 0.442 146 C N 0.688 120.016 119.300 0.048 0.000 2.989 146 C HA 0.623 5.083 4.460 -0.000 0.000 0.397 146 C C -0.843 174.179 174.990 0.054 0.000 1.022 146 C CA -0.552 58.492 59.018 0.043 0.000 1.232 146 C CB 1.235 28.996 27.740 0.036 0.000 1.638 146 C HN 0.687 nan 8.230 nan 0.000 0.534 147 Q N 3.611 123.441 119.800 0.051 0.000 2.641 147 Q HA 0.075 4.414 4.340 -0.000 0.000 0.225 147 Q C 0.398 176.431 176.000 0.055 0.000 1.309 147 Q CA 0.501 56.340 55.803 0.059 0.000 0.935 147 Q CB 0.751 29.521 28.738 0.054 0.000 1.557 147 Q HN 0.824 nan 8.270 nan 0.000 0.563 148 D N 1.231 121.674 120.400 0.071 0.000 2.566 148 D HA 0.039 4.679 4.640 -0.000 0.000 0.253 148 D C -0.552 175.817 176.300 0.114 0.000 0.992 148 D CA 0.166 54.204 54.000 0.064 0.000 0.940 148 D CB 0.564 41.397 40.800 0.056 0.000 1.095 148 D HN 0.399 nan 8.370 nan 0.000 0.480 149 F N 0.751 120.661 119.950 -0.066 0.000 2.500 149 F HA 0.398 4.925 4.527 -0.001 0.000 0.349 149 F C 1.091 176.791 175.800 -0.167 0.000 1.127 149 F CA -0.237 57.691 58.000 -0.120 0.000 0.998 149 F CB 0.957 39.870 39.000 -0.147 0.000 1.237 149 F HN 0.245 nan 8.300 nan 0.000 0.439 150 G N 6.432 115.342 108.800 0.183 0.000 2.684 150 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.332 150 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.332 150 G C 0.650 175.496 174.900 -0.089 0.000 1.306 150 G CA 0.672 45.725 45.100 -0.078 0.000 1.002 150 G HN 0.926 nan 8.290 nan 0.000 0.545 151 W N 0.614 121.881 121.300 -0.056 0.000 3.405 151 W HA 0.332 4.991 4.660 -0.001 0.000 0.300 151 W C 1.044 177.569 176.519 0.011 0.000 1.286 151 W CA 0.446 57.784 57.345 -0.012 0.000 1.762 151 W CB -0.316 29.129 29.460 -0.024 0.000 1.087 151 W HN 0.284 nan 8.180 nan 0.000 0.703 152 D N 2.567 122.969 120.400 0.004 0.000 2.133 152 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 152 D C -0.611 175.838 176.300 0.249 0.000 0.997 152 D CA 1.731 55.826 54.000 0.159 0.000 0.840 152 D CB -1.555 39.261 40.800 0.028 0.000 0.947 152 D HN 0.140 nan 8.370 nan 0.000 0.452 153 P HA -0.102 nan 4.420 nan 0.000 0.217 153 P C 1.527 178.895 177.300 0.114 0.000 1.148 153 P CA 1.153 64.330 63.100 0.129 0.000 0.828 153 P CB -0.128 31.632 31.700 0.100 0.000 0.783 154 C N -4.586 114.812 119.300 0.163 0.000 2.791 154 C HA 0.383 4.842 4.460 -0.000 0.000 0.270 154 C C 0.559 175.610 174.990 0.102 0.000 1.257 154 C CA -0.865 58.211 59.018 0.095 0.000 1.699 154 C CB -2.153 25.656 27.740 0.116 0.000 1.904 154 C HN -0.007 nan 8.230 nan 0.000 0.603 155 F N 2.655 122.602 119.950 -0.005 0.000 2.361 155 F HA 0.457 4.984 4.527 -0.000 0.000 0.364 155 F C 0.023 175.694 175.800 -0.216 0.000 1.117 155 F CA -0.493 57.419 58.000 -0.147 0.000 1.071 155 F CB 0.592 39.492 39.000 -0.167 0.000 1.188 155 F HN 0.281 nan 8.300 nan 0.000 0.464 156 Q N 9.082 128.460 119.800 -0.703 0.000 2.400 156 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 156 Q C -2.579 172.984 176.000 -0.728 0.000 1.008 156 Q CA -2.445 53.056 55.803 -0.502 0.000 0.841 156 Q CB 1.451 30.028 28.738 -0.269 0.000 1.220 156 Q HN 0.324 nan 8.270 nan 0.000 0.474 157 P HA 0.055 nan 4.420 nan 0.000 0.272 157 P C -0.829 176.493 177.300 0.037 0.000 1.223 157 P CA -0.226 62.753 63.100 -0.201 0.000 0.784 157 P CB 0.840 32.660 31.700 0.201 0.000 0.923 158 D N 0.609 121.049 120.400 0.068 0.000 2.389 158 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 158 D C 1.594 177.944 176.300 0.083 0.000 1.128 158 D CA 1.199 55.232 54.000 0.056 0.000 0.884 158 D CB 0.033 40.856 40.800 0.038 0.000 1.194 158 D HN 0.697 nan 8.370 nan 0.000 0.441 159 G N 1.418 110.190 108.800 -0.046 0.000 2.175 159 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 159 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 159 G C -0.259 174.348 174.900 -0.489 0.000 0.982 159 G CA -0.028 44.921 45.100 -0.252 0.000 0.641 159 G HN 0.451 nan 8.290 nan 0.000 0.527 160 Y N -0.402 119.900 120.300 0.004 0.000 2.462 160 Y HA 0.629 5.179 4.550 -0.001 0.000 0.346 160 Y C 0.801 176.692 175.900 -0.014 0.000 0.976 160 Y CA -1.069 57.037 58.100 0.010 0.000 1.044 160 Y CB 1.661 40.147 38.460 0.044 0.000 1.230 160 Y HN -0.061 nan 8.280 nan 0.000 0.455 161 E N 1.423 121.700 120.200 0.128 0.000 2.479 161 E HA 0.009 4.358 4.350 -0.000 0.000 0.193 161 E C -0.456 176.178 176.600 0.056 0.000 1.049 161 E CA 0.170 56.605 56.400 0.058 0.000 0.870 161 E CB 0.447 30.165 29.700 0.030 0.000 0.944 161 E HN 0.773 nan 8.360 nan 0.000 0.492 162 Q N -0.193 119.663 119.800 0.094 0.000 2.413 162 Q HA 0.454 4.793 4.340 -0.000 0.000 0.276 162 Q C -0.087 175.955 176.000 0.070 0.000 1.099 162 Q CA -0.863 54.980 55.803 0.065 0.000 0.814 162 Q CB 1.212 29.990 28.738 0.067 0.000 1.379 162 Q HN -0.119 nan 8.270 nan 0.000 0.436 163 T N -1.254 113.332 114.554 0.055 0.000 2.868 163 T HA 0.087 4.436 4.350 -0.000 0.000 0.292 163 T C 0.768 175.592 174.700 0.206 0.000 1.028 163 T CA -0.392 61.756 62.100 0.080 0.000 1.059 163 T CB 0.213 69.121 68.868 0.066 0.000 0.991 163 T HN 0.531 nan 8.240 nan 0.000 0.531 164 Y N 1.255 121.621 120.300 0.110 0.000 2.132 164 Y HA -0.213 4.336 4.550 -0.001 0.000 0.280 164 Y C 2.936 178.863 175.900 0.045 0.000 1.193 164 Y CA 1.414 59.569 58.100 0.092 0.000 1.157 164 Y CB -1.533 37.024 38.460 0.162 0.000 0.966 164 Y HN 0.878 nan 8.280 nan 0.000 0.511 165 A N -0.492 122.458 122.820 0.216 0.000 1.929 165 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 165 A C 2.206 179.841 177.584 0.085 0.000 1.176 165 A CA 1.430 53.541 52.037 0.123 0.000 0.628 165 A CB -0.552 18.512 19.000 0.106 0.000 0.816 165 A HN 0.499 nan 8.150 nan 0.000 0.444 166 E N -0.461 119.789 120.200 0.083 0.000 2.072 166 E HA -0.063 4.286 4.350 -0.000 0.000 0.191 166 E C 0.316 176.944 176.600 0.047 0.000 0.985 166 E CA 0.287 56.721 56.400 0.056 0.000 0.801 166 E CB -0.201 29.529 29.700 0.051 0.000 0.750 166 E HN 0.606 nan 8.360 nan 0.000 0.452 167 M N 2.055 121.687 119.600 0.054 0.000 2.251 167 M HA 0.020 4.500 4.480 -0.000 0.000 0.343 167 M C -2.193 174.110 176.300 0.005 0.000 1.245 167 M CA -1.293 54.020 55.300 0.022 0.000 1.061 167 M CB -0.089 32.511 32.600 -0.001 0.000 1.723 167 M HN -0.205 nan 8.290 nan 0.000 0.449 168 P HA -0.035 nan 4.420 nan 0.000 0.265 168 P C 0.070 177.348 177.300 -0.037 0.000 1.187 168 P CA 0.252 63.342 63.100 -0.016 0.000 0.766 168 P CB 0.463 32.154 31.700 -0.016 0.000 0.820 169 K N 3.064 123.445 120.400 -0.033 0.000 2.218 169 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 169 K C 1.710 178.267 176.600 -0.071 0.000 1.046 169 K CA 1.641 57.900 56.287 -0.047 0.000 0.933 169 K CB -0.442 32.040 32.500 -0.031 0.000 0.728 169 K HN 0.487 nan 8.250 nan 0.000 0.454 170 A N 0.965 123.747 122.820 -0.063 0.000 1.898 170 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 170 A C 2.014 179.532 177.584 -0.111 0.000 1.181 170 A CA 1.719 53.710 52.037 -0.076 0.000 0.620 170 A CB -0.485 18.482 19.000 -0.055 0.000 0.819 170 A HN 0.556 nan 8.150 nan 0.000 0.442 171 E N -0.245 119.894 120.200 -0.102 0.000 2.106 171 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 171 E C 2.073 178.550 176.600 -0.204 0.000 0.984 171 E CA 1.214 57.535 56.400 -0.131 0.000 0.806 171 E CB -0.117 29.531 29.700 -0.086 0.000 0.750 171 E HN 0.598 nan 8.360 nan 0.000 0.458 172 K N 0.377 120.659 120.400 -0.196 0.000 2.057 172 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 172 K C 1.588 178.013 176.600 -0.291 0.000 1.049 172 K CA 1.572 57.684 56.287 -0.293 0.000 0.931 172 K CB -0.017 32.310 32.500 -0.288 0.000 0.714 172 K HN 0.081 nan 8.250 nan 0.000 0.440 173 N N 0.433 119.003 118.700 -0.217 0.000 2.520 173 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 173 N C 1.130 176.408 175.510 -0.387 0.000 1.068 173 N CA 0.929 53.868 53.050 -0.185 0.000 0.911 173 N CB -0.003 38.419 38.487 -0.107 0.000 0.961 173 N HN 0.266 nan 8.380 nan 0.000 0.446 174 A N -0.162 122.371 122.820 -0.479 0.000 2.132 174 A HA 0.121 4.441 4.320 -0.000 0.000 0.213 174 A C 1.701 178.788 177.584 -0.827 0.000 1.154 174 A CA 0.901 52.469 52.037 -0.782 0.000 0.753 174 A CB 0.179 18.938 19.000 -0.403 0.000 0.826 174 A HN 0.188 nan 8.150 nan 0.000 0.469 175 V N -2.959 116.710 119.914 -0.407 0.000 3.392 175 V HA 0.249 4.368 4.120 -0.000 0.000 0.294 175 V C 0.572 176.735 176.094 0.114 0.000 1.561 175 V CA 0.559 62.802 62.300 -0.096 0.000 1.056 175 V CB -0.571 31.131 31.823 -0.203 0.000 0.882 175 V HN 0.468 nan 8.190 nan 0.000 0.440 176 S N 0.767 116.494 115.700 0.045 0.000 2.600 176 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 176 S C 1.336 176.113 174.600 0.295 0.000 1.325 176 S CA 0.742 59.002 58.200 0.100 0.000 1.002 176 S CB 0.652 63.724 63.200 -0.213 0.000 0.921 176 S HN 0.866 nan 8.310 nan 0.000 0.554 177 H N 0.822 120.073 119.070 0.302 0.000 2.353 177 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 177 H C 2.141 177.600 175.328 0.219 0.000 1.103 177 H CA 1.629 57.831 56.048 0.258 0.000 1.293 177 H CB -0.217 29.691 29.762 0.243 0.000 1.372 177 H HN 0.625 nan 8.280 nan 0.000 0.501 178 R N -0.344 119.883 120.500 -0.456 0.000 2.148 178 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 178 R C 1.840 178.175 176.300 0.057 0.000 1.103 178 R CA 1.106 57.105 56.100 -0.167 0.000 0.983 178 R CB -0.247 29.908 30.300 -0.242 0.000 0.874 178 R HN 0.442 nan 8.270 nan 0.000 0.451 179 F N 1.277 121.186 119.950 -0.068 0.000 2.163 179 F HA -0.082 4.445 4.527 0.000 0.000 0.297 179 F C 2.046 177.854 175.800 0.013 0.000 1.094 179 F CA 1.197 59.176 58.000 -0.036 0.000 1.290 179 F CB -0.012 38.966 39.000 -0.037 0.000 1.017 179 F HN -0.142 nan 8.300 nan 0.000 0.483 180 R N 0.610 121.115 120.500 0.008 0.000 2.120 180 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 180 R C 2.281 178.543 176.300 -0.064 0.000 1.123 180 R CA 1.197 57.266 56.100 -0.052 0.000 0.975 180 R CB -1.243 29.143 30.300 0.143 0.000 0.866 180 R HN 0.453 nan 8.270 nan 0.000 0.446 181 A N 0.702 123.543 122.820 0.035 0.000 1.935 181 A HA 0.027 4.346 4.320 -0.000 0.000 0.214 181 A C 2.228 179.790 177.584 -0.036 0.000 1.178 181 A CA 0.483 52.603 52.037 0.139 0.000 0.640 181 A CB -0.261 18.966 19.000 0.378 0.000 0.825 181 A HN 0.150 nan 8.150 nan 0.000 0.447 182 L N -0.755 120.344 121.223 -0.206 0.000 2.291 182 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 182 L C 2.284 178.929 176.870 -0.375 0.000 1.120 182 L CA 0.184 54.756 54.840 -0.446 0.000 0.799 182 L CB -0.297 41.495 42.059 -0.446 0.000 0.925 182 L HN 0.303 nan 8.230 nan 0.000 0.446 183 L N -0.196 120.799 121.223 -0.379 0.000 2.056 183 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 183 L C 2.479 179.262 176.870 -0.146 0.000 1.078 183 L CA 1.723 56.373 54.840 -0.317 0.000 0.749 183 L CB -0.455 41.358 42.059 -0.409 0.000 0.901 183 L HN 0.218 nan 8.230 nan 0.000 0.433 184 E N -1.126 119.022 120.200 -0.087 0.000 2.153 184 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 184 E C 2.067 178.629 176.600 -0.064 0.000 0.988 184 E CA 0.995 57.419 56.400 0.040 0.000 0.811 184 E CB -0.134 29.681 29.700 0.192 0.000 0.746 184 E HN 0.266 nan 8.360 nan 0.000 0.466 185 L N 1.160 122.177 121.223 -0.345 0.000 2.056 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 185 L C 2.025 178.886 176.870 -0.015 0.000 1.078 185 L CA 1.745 56.227 54.840 -0.598 0.000 0.749 185 L CB -0.208 41.429 42.059 -0.703 0.000 0.901 185 L HN 0.021 nan 8.230 nan 0.000 0.433 186 Q N -1.004 118.802 119.800 0.010 0.000 2.230 186 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 186 Q C 1.990 178.057 176.000 0.112 0.000 0.963 186 Q CA 1.017 56.910 55.803 0.150 0.000 0.866 186 Q CB -0.109 28.662 28.738 0.055 0.000 0.931 186 Q HN 0.562 nan 8.270 nan 0.000 0.452 187 E N 0.436 120.675 120.200 0.065 0.000 2.077 187 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 187 E C 1.618 178.289 176.600 0.118 0.000 0.989 187 E CA 1.079 57.526 56.400 0.079 0.000 0.800 187 E CB -0.170 29.577 29.700 0.077 0.000 0.746 187 E HN 0.369 nan 8.360 nan 0.000 0.452 188 Y N 0.675 120.968 120.300 -0.011 0.000 2.049 188 Y HA -0.131 4.419 4.550 -0.001 0.000 0.277 188 Y C 0.572 176.355 175.900 -0.195 0.000 1.143 188 Y CA 1.131 59.181 58.100 -0.083 0.000 1.115 188 Y CB -0.710 37.693 38.460 -0.096 0.000 0.975 188 Y HN -0.122 nan 8.280 nan 0.000 0.487 189 F N 0.299 120.157 119.950 -0.154 0.000 2.496 189 F HA 0.353 4.880 4.527 -0.000 0.000 0.344 189 F C 1.533 177.241 175.800 -0.153 0.000 1.155 189 F CA 0.610 58.459 58.000 -0.252 0.000 1.302 189 F CB 0.175 39.000 39.000 -0.293 0.000 1.159 189 F HN 0.303 nan 8.300 nan 0.000 0.595 190 G N 1.056 109.868 108.800 0.019 0.000 2.198 190 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.257 190 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.257 190 G C 0.554 175.440 174.900 -0.024 0.000 1.042 190 G CA 0.353 45.450 45.100 -0.003 0.000 0.791 190 G HN 0.653 nan 8.290 nan 0.000 0.502 191 S N -0.814 114.845 115.700 -0.068 0.000 2.540 191 S HA 0.386 4.856 4.470 -0.000 0.000 0.218 191 S C 2.008 176.570 174.600 -0.064 0.000 0.977 191 S CA 0.402 58.565 58.200 -0.062 0.000 0.918 191 S CB 0.335 63.485 63.200 -0.083 0.000 0.806 191 S HN 0.480 nan 8.310 nan 0.000 0.496 192 L N 0.730 121.912 121.223 -0.068 0.000 2.496 192 L HA 0.438 4.778 4.340 -0.000 0.000 0.189 192 L C 1.540 178.383 176.870 -0.045 0.000 1.308 192 L CA 0.161 54.961 54.840 -0.067 0.000 0.912 192 L CB -0.966 41.046 42.059 -0.078 0.000 1.148 192 L HN 0.233 nan 8.230 nan 0.000 0.537 193 A N 0.000 122.797 122.820 -0.039 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 193 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 193 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486