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 2yzk_1_C DATA FIRST_RESID 2 DATA SEQUENCE LAKVLKKRGA VLRGDFVLSS GRRSSVYIDX RRLLGDESSY SVALDLLLEV DATA SEQUENCE GGQDLARSSA VIGVATGGLP WAAXLALRLS KPLGYVRXXX XXXXXXSQVE DATA SEQUENCE GDPPKGRVVV VDDVATTGTS IAKSIEVLRS NGYTVGTALV LVDRGEGAGE DATA SEQUENCE LLARXGVRLV SVATLKTILE KLGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.829 176.870 -0.069 0.000 1.165 2 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 2 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 3 A N 0.568 123.345 122.820 -0.071 0.000 1.917 3 A HA -0.288 4.032 4.320 0.000 0.000 0.219 3 A C 2.191 179.744 177.584 -0.052 0.000 1.182 3 A CA 2.498 54.489 52.037 -0.077 0.000 0.633 3 A CB -0.585 18.374 19.000 -0.068 0.000 0.819 3 A HN 0.504 nan 8.150 nan 0.000 0.448 4 K N -0.025 120.356 120.400 -0.031 0.000 2.057 4 K HA -0.109 4.212 4.320 0.000 0.000 0.206 4 K C 1.876 178.469 176.600 -0.011 0.000 1.050 4 K CA 1.733 58.011 56.287 -0.014 0.000 0.935 4 K CB -0.356 32.139 32.500 -0.009 0.000 0.715 4 K HN 0.456 nan 8.250 nan 0.000 0.439 5 V N -0.692 119.213 119.914 -0.016 0.000 2.548 5 V HA -0.137 3.984 4.120 0.000 0.000 0.249 5 V C 2.056 178.147 176.094 -0.005 0.000 1.055 5 V CA 1.213 63.510 62.300 -0.005 0.000 1.065 5 V CB -0.620 31.205 31.823 0.003 0.000 0.681 5 V HN 0.212 nan 8.190 nan 0.000 0.462 6 L N 0.218 121.423 121.223 -0.030 0.000 2.056 6 L HA -0.132 4.208 4.340 0.000 0.000 0.207 6 L C 2.822 179.676 176.870 -0.027 0.000 1.078 6 L CA 2.369 57.181 54.840 -0.046 0.000 0.749 6 L CB -0.693 41.305 42.059 -0.102 0.000 0.901 6 L HN 0.388 nan 8.230 nan 0.000 0.433 7 K N 1.048 121.438 120.400 -0.018 0.000 2.002 7 K HA -0.253 4.067 4.320 0.000 0.000 0.209 7 K C 2.276 178.897 176.600 0.035 0.000 1.048 7 K CA 1.646 57.945 56.287 0.021 0.000 0.930 7 K CB -0.072 32.447 32.500 0.030 0.000 0.714 7 K HN 0.078 nan 8.250 nan 0.000 0.438 8 K N 0.115 120.529 120.400 0.023 0.000 2.103 8 K HA -0.130 4.190 4.320 0.000 0.000 0.207 8 K C 1.466 178.085 176.600 0.030 0.000 1.048 8 K CA 1.174 57.476 56.287 0.026 0.000 0.930 8 K CB 0.141 32.650 32.500 0.016 0.000 0.716 8 K HN 0.056 nan 8.250 nan 0.000 0.444 9 R N -0.367 120.152 120.500 0.030 0.000 2.359 9 R HA 0.080 4.420 4.340 0.000 0.000 0.231 9 R C 0.455 176.781 176.300 0.043 0.000 0.913 9 R CA 0.660 56.783 56.100 0.038 0.000 1.075 9 R CB 0.237 30.565 30.300 0.046 0.000 1.087 9 R HN 0.474 nan 8.270 nan 0.000 0.515 10 G N 1.266 110.094 108.800 0.047 0.000 2.338 10 G HA2 -0.331 3.629 3.960 0.000 0.000 0.296 10 G HA3 -0.331 3.629 3.960 0.000 0.000 0.296 10 G C 0.848 175.777 174.900 0.048 0.000 1.040 10 G CA 0.500 45.639 45.100 0.063 0.000 1.004 10 G HN 0.429 nan 8.290 nan 0.000 0.509 11 A N -1.284 121.539 122.820 0.006 0.000 2.123 11 A HA 0.515 4.836 4.320 0.000 0.000 0.214 11 A C 1.225 178.754 177.584 -0.092 0.000 1.152 11 A CA 1.312 53.327 52.037 -0.036 0.000 0.728 11 A CB 0.435 19.400 19.000 -0.059 0.000 0.814 11 A HN 1.091 nan 8.150 nan 0.000 0.464 12 V N 1.795 121.654 119.914 -0.091 0.000 2.333 12 V HA 0.415 4.535 4.120 0.000 0.000 0.274 12 V C -0.296 175.833 176.094 0.059 0.000 1.028 12 V CA -0.234 61.958 62.300 -0.180 0.000 0.851 12 V CB 0.741 32.267 31.823 -0.494 0.000 1.000 12 V HN 0.349 nan 8.190 nan 0.000 0.456 13 L N 5.240 126.542 121.223 0.131 0.000 2.330 13 L HA 0.701 5.042 4.340 0.000 0.000 0.271 13 L C 0.210 177.386 176.870 0.510 0.000 1.013 13 L CA -0.808 54.230 54.840 0.330 0.000 0.816 13 L CB 1.902 44.155 42.059 0.323 0.000 1.287 13 L HN 0.514 nan 8.230 nan 0.000 0.435 14 R N 0.274 121.080 120.500 0.510 0.000 2.668 14 R HA 0.861 5.201 4.340 0.000 0.000 0.279 14 R C -0.183 176.303 176.300 0.309 0.000 0.976 14 R CA -0.522 55.855 56.100 0.460 0.000 0.978 14 R CB 2.018 32.469 30.300 0.251 0.000 1.133 14 R HN 0.879 nan 8.270 nan 0.000 0.484 15 G N 0.443 109.256 108.800 0.021 0.000 2.367 15 G HA2 -0.033 3.927 3.960 0.000 0.000 0.272 15 G HA3 -0.033 3.927 3.960 0.000 0.000 0.272 15 G C -1.880 172.584 174.900 -0.725 0.000 1.271 15 G CA -0.593 44.221 45.100 -0.476 0.000 0.893 15 G HN 0.483 nan 8.290 nan 0.000 0.485 16 D N 0.471 120.330 120.400 -0.902 0.000 2.438 16 D HA 0.599 5.239 4.640 0.000 0.000 0.257 16 D C -1.053 174.892 176.300 -0.592 0.000 1.148 16 D CA -0.216 53.458 54.000 -0.542 0.000 0.902 16 D CB 0.429 41.067 40.800 -0.269 0.000 1.062 16 D HN 0.131 nan 8.370 nan 0.000 0.518 17 F N 1.076 121.042 119.950 0.027 0.000 2.470 17 F HA 0.459 4.986 4.527 0.000 0.000 0.329 17 F C 0.570 176.381 175.800 0.017 0.000 1.072 17 F CA -1.122 56.884 58.000 0.010 0.000 0.989 17 F CB 1.658 40.676 39.000 0.029 0.000 1.193 17 F HN -0.108 nan 8.300 nan 0.000 0.481 18 V N 4.349 124.380 119.914 0.195 0.000 2.293 18 V HA 0.283 4.404 4.120 0.000 0.000 0.275 18 V C 0.123 176.285 176.094 0.114 0.000 1.021 18 V CA -0.709 61.660 62.300 0.116 0.000 0.815 18 V CB 0.653 32.516 31.823 0.066 0.000 1.025 18 V HN 0.556 nan 8.190 nan 0.000 0.448 19 L N 3.238 124.530 121.223 0.115 0.000 2.476 19 L HA 0.141 4.481 4.340 0.000 0.000 0.264 19 L C 1.945 178.852 176.870 0.061 0.000 1.224 19 L CA 0.184 55.079 54.840 0.091 0.000 0.821 19 L CB 0.571 42.681 42.059 0.084 0.000 1.101 19 L HN 0.778 nan 8.230 nan 0.000 0.488 20 S N -1.208 114.523 115.700 0.051 0.000 2.469 20 S HA -0.156 4.314 4.470 0.000 0.000 0.238 20 S C 1.671 176.290 174.600 0.031 0.000 0.998 20 S CA 0.911 59.134 58.200 0.037 0.000 0.957 20 S CB -0.445 62.775 63.200 0.033 0.000 0.764 20 S HN 0.815 nan 8.310 nan 0.000 0.514 21 S N 0.447 116.167 115.700 0.033 0.000 2.489 21 S HA 0.424 4.894 4.470 0.000 0.000 0.228 21 S C 1.737 176.353 174.600 0.028 0.000 0.995 21 S CA 0.608 58.825 58.200 0.027 0.000 0.934 21 S CB -0.487 62.728 63.200 0.026 0.000 0.771 21 S HN 1.302 nan 8.310 nan 0.000 0.522 22 G N 1.798 110.619 108.800 0.034 0.000 2.259 22 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 22 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 22 G C 0.148 175.070 174.900 0.036 0.000 1.001 22 G CA -0.240 44.880 45.100 0.032 0.000 0.627 22 G HN 0.889 nan 8.290 nan 0.000 0.501 23 R N 0.581 121.106 120.500 0.041 0.000 2.500 23 R HA 0.790 5.130 4.340 0.000 0.000 0.275 23 R C 0.179 176.517 176.300 0.064 0.000 1.051 23 R CA -0.720 55.408 56.100 0.046 0.000 1.088 23 R CB 1.015 31.341 30.300 0.042 0.000 1.063 23 R HN 0.256 nan 8.270 nan 0.000 0.511 24 R N 0.795 121.332 120.500 0.062 0.000 2.459 24 R HA 0.300 4.640 4.340 0.000 0.000 0.281 24 R C -0.507 175.857 176.300 0.105 0.000 1.050 24 R CA -0.354 55.794 56.100 0.081 0.000 1.055 24 R CB 1.691 32.021 30.300 0.051 0.000 1.045 24 R HN 0.708 nan 8.270 nan 0.000 0.495 25 S N -0.555 115.244 115.700 0.165 0.000 2.564 25 S HA 0.179 4.649 4.470 0.000 0.000 0.274 25 S C 0.153 174.926 174.600 0.289 0.000 1.124 25 S CA -0.723 57.601 58.200 0.207 0.000 0.869 25 S CB 1.627 64.958 63.200 0.220 0.000 1.105 25 S HN 0.623 nan 8.310 nan 0.000 0.472 26 S N 1.514 117.371 115.700 0.261 0.000 2.577 26 S HA 0.392 4.863 4.470 0.000 0.000 0.219 26 S C -0.046 174.854 174.600 0.499 0.000 0.962 26 S CA -0.247 58.106 58.200 0.256 0.000 0.921 26 S CB -0.112 63.178 63.200 0.151 0.000 0.789 26 S HN 0.493 nan 8.310 nan 0.000 0.497 27 V N 1.761 121.992 119.914 0.529 0.000 2.656 27 V HA 0.597 4.718 4.120 0.000 0.000 0.307 27 V C -1.388 174.789 176.094 0.138 0.000 1.051 27 V CA -0.907 61.637 62.300 0.406 0.000 0.893 27 V CB 1.599 33.547 31.823 0.208 0.000 0.999 27 V HN 0.440 nan 8.190 nan 0.000 0.426 28 Y N 4.679 124.825 120.300 -0.256 0.000 2.442 28 Y HA 0.763 5.313 4.550 0.001 0.000 0.344 28 Y C -1.149 174.578 175.900 -0.289 0.000 0.976 28 Y CA -1.310 56.461 58.100 -0.549 0.000 1.040 28 Y CB 1.874 39.599 38.460 -1.226 0.000 1.228 28 Y HN 0.622 nan 8.280 nan 0.000 0.451 29 I N 6.330 126.325 120.570 -0.958 0.000 2.362 29 I HA 0.368 4.538 4.170 0.000 0.000 0.289 29 I C -0.845 174.771 176.117 -0.836 0.000 0.994 29 I CA 0.051 60.942 61.300 -0.682 0.000 1.158 29 I CB 0.543 38.271 38.000 -0.454 0.000 1.315 29 I HN 0.746 nan 8.210 nan 0.000 0.451 33 R N 1.361 121.922 120.500 0.102 0.000 2.241 33 R HA 0.037 4.377 4.340 0.000 0.000 0.224 33 R C 1.750 178.119 176.300 0.115 0.000 1.101 33 R CA 1.026 57.178 56.100 0.086 0.000 0.995 33 R CB -0.156 30.184 30.300 0.067 0.000 0.870 33 R HN 0.181 nan 8.270 nan 0.000 0.463 34 L N 0.378 121.712 121.223 0.186 0.000 2.217 34 L HA -0.108 4.232 4.340 0.000 0.000 0.211 34 L C 2.034 179.061 176.870 0.260 0.000 1.107 34 L CA 0.831 55.820 54.840 0.248 0.000 0.783 34 L CB -0.318 41.982 42.059 0.401 0.000 0.919 34 L HN 0.216 nan 8.230 nan 0.000 0.442 35 L N -0.236 121.073 121.223 0.143 0.000 2.265 35 L HA -0.085 4.255 4.340 0.000 0.000 0.215 35 L C 2.162 179.109 176.870 0.129 0.000 1.117 35 L CA 0.930 55.772 54.840 0.003 0.000 0.782 35 L CB -0.742 41.162 42.059 -0.258 0.000 0.914 35 L HN 0.273 nan 8.230 nan 0.000 0.441 36 G N -0.951 107.909 108.800 0.101 0.000 3.262 36 G HA2 -0.021 3.939 3.960 0.000 0.000 0.228 36 G HA3 -0.021 3.939 3.960 0.000 0.000 0.228 36 G C -0.515 174.434 174.900 0.083 0.000 1.197 36 G CA 0.019 45.167 45.100 0.081 0.000 0.819 36 G HN 0.283 nan 8.290 nan 0.000 0.531 37 D N -1.063 119.400 120.400 0.106 0.000 2.613 37 D HA 0.127 4.767 4.640 0.000 0.000 0.230 37 D C 1.070 177.244 176.300 -0.211 0.000 1.365 37 D CA -0.606 53.389 54.000 -0.010 0.000 0.976 37 D CB 1.111 41.909 40.800 -0.004 0.000 1.415 37 D HN -0.133 nan 8.370 nan 0.000 0.589 38 E N 1.915 121.892 120.200 -0.372 0.000 2.097 38 E HA -0.170 4.181 4.350 0.000 0.000 0.196 38 E C 0.997 177.181 176.600 -0.692 0.000 1.000 38 E CA 1.266 57.126 56.400 -0.901 0.000 0.804 38 E CB 0.154 29.599 29.700 -0.424 0.000 0.740 38 E HN 0.471 nan 8.360 nan 0.000 0.454 39 S N 0.106 115.613 115.700 -0.321 0.000 2.399 39 S HA -0.086 4.384 4.470 0.000 0.000 0.231 39 S C 2.136 176.649 174.600 -0.145 0.000 1.022 39 S CA 1.173 59.258 58.200 -0.191 0.000 0.983 39 S CB -0.076 63.061 63.200 -0.105 0.000 0.803 39 S HN 0.220 nan 8.310 nan 0.000 0.480 40 S N 0.921 116.549 115.700 -0.121 0.000 2.362 40 S HA -0.030 4.441 4.470 0.000 0.000 0.221 40 S C 1.850 176.517 174.600 0.112 0.000 1.032 40 S CA 1.076 59.277 58.200 0.003 0.000 0.973 40 S CB -0.434 62.797 63.200 0.051 0.000 0.849 40 S HN 0.815 nan 8.310 nan 0.000 0.465 41 Y N 2.751 123.130 120.300 0.131 0.000 2.373 41 Y HA 0.064 4.615 4.550 0.000 0.000 0.293 41 Y C 2.268 178.288 175.900 0.201 0.000 1.129 41 Y CA 0.596 58.839 58.100 0.239 0.000 1.226 41 Y CB -1.338 37.162 38.460 0.066 0.000 1.000 41 Y HN 0.295 nan 8.280 nan 0.000 0.549 42 S N -0.045 115.708 115.700 0.088 0.000 2.383 42 S HA -0.138 4.332 4.470 0.000 0.000 0.227 42 S C 1.892 176.561 174.600 0.115 0.000 1.026 42 S CA 1.117 59.392 58.200 0.125 0.000 0.981 42 S CB -1.137 62.031 63.200 -0.053 0.000 0.818 42 S HN 0.285 nan 8.310 nan 0.000 0.472 43 V N 2.512 122.468 119.914 0.069 0.000 2.358 43 V HA -0.077 4.043 4.120 0.000 0.000 0.246 43 V C 3.173 179.304 176.094 0.061 0.000 1.047 43 V CA 1.650 63.978 62.300 0.046 0.000 1.035 43 V CB -1.464 30.370 31.823 0.018 0.000 0.658 43 V HN 0.674 nan 8.190 nan 0.000 0.452 44 A N -0.404 122.481 122.820 0.108 0.000 1.902 44 A HA -0.146 4.174 4.320 0.000 0.000 0.217 44 A C 2.228 179.850 177.584 0.063 0.000 1.181 44 A CA 1.683 53.738 52.037 0.031 0.000 0.623 44 A CB -0.522 18.471 19.000 -0.011 0.000 0.818 44 A HN 0.484 nan 8.150 nan 0.000 0.443 45 L N -0.423 120.936 121.223 0.227 0.000 2.046 45 L HA -0.206 4.134 4.340 0.000 0.000 0.208 45 L C 2.131 179.062 176.870 0.100 0.000 1.077 45 L CA 1.567 56.531 54.840 0.206 0.000 0.747 45 L CB -0.668 41.548 42.059 0.262 0.000 0.896 45 L HN 0.378 nan 8.230 nan 0.000 0.432 46 D N 0.064 120.513 120.400 0.081 0.000 2.117 46 D HA -0.167 4.473 4.640 0.000 0.000 0.197 46 D C 2.362 178.672 176.300 0.017 0.000 0.987 46 D CA 1.211 55.237 54.000 0.044 0.000 0.829 46 D CB -0.103 40.717 40.800 0.034 0.000 0.961 46 D HN 0.317 nan 8.370 nan 0.000 0.460 47 L N 0.314 121.537 121.223 0.001 0.000 2.093 47 L HA -0.108 4.232 4.340 0.000 0.000 0.208 47 L C 2.597 179.445 176.870 -0.037 0.000 1.085 47 L CA 0.442 55.266 54.840 -0.027 0.000 0.755 47 L CB -0.288 41.742 42.059 -0.050 0.000 0.904 47 L HN 0.011 nan 8.230 nan 0.000 0.435 48 L N -0.537 120.662 121.223 -0.038 0.000 2.046 48 L HA -0.224 4.116 4.340 0.000 0.000 0.208 48 L C 2.434 179.295 176.870 -0.015 0.000 1.077 48 L CA 1.193 56.006 54.840 -0.044 0.000 0.747 48 L CB -0.304 41.733 42.059 -0.037 0.000 0.896 48 L HN 0.258 nan 8.230 nan 0.000 0.432 49 L N -0.643 120.583 121.223 0.005 0.000 2.217 49 L HA -0.182 4.158 4.340 0.000 0.000 0.211 49 L C 2.535 179.406 176.870 0.001 0.000 1.107 49 L CA 0.969 55.816 54.840 0.010 0.000 0.783 49 L CB -0.366 41.707 42.059 0.023 0.000 0.919 49 L HN 0.346 nan 8.230 nan 0.000 0.442 50 E N -0.150 120.048 120.200 -0.005 0.000 2.072 50 E HA -0.188 4.163 4.350 0.000 0.000 0.190 50 E C 2.079 178.671 176.600 -0.013 0.000 0.982 50 E CA 1.037 57.432 56.400 -0.008 0.000 0.803 50 E CB 0.272 29.965 29.700 -0.011 0.000 0.755 50 E HN 0.226 nan 8.360 nan 0.000 0.453 51 V N -0.708 119.193 119.914 -0.021 0.000 3.590 51 V HA 0.242 4.363 4.120 0.000 0.000 0.265 51 V C 1.289 177.370 176.094 -0.022 0.000 1.239 51 V CA 1.271 63.556 62.300 -0.025 0.000 1.117 51 V CB 0.980 32.781 31.823 -0.037 0.000 0.818 51 V HN 0.399 nan 8.190 nan 0.000 0.451 52 G N -1.542 107.248 108.800 -0.018 0.000 3.215 52 G HA2 0.168 4.129 3.960 0.000 0.000 0.236 52 G HA3 0.168 4.129 3.960 0.000 0.000 0.236 52 G C 1.284 176.182 174.900 -0.004 0.000 1.029 52 G CA 0.605 45.697 45.100 -0.013 0.000 0.909 52 G HN 0.505 nan 8.290 nan 0.000 0.543 53 G N 1.562 110.361 108.800 -0.001 0.000 2.475 53 G HA2 -0.205 3.756 3.960 0.000 0.000 0.220 53 G HA3 -0.205 3.756 3.960 0.000 0.000 0.220 53 G C 1.661 176.564 174.900 0.006 0.000 1.125 53 G CA 1.718 46.821 45.100 0.006 0.000 0.755 53 G HN 0.526 nan 8.290 nan 0.000 0.565 54 Q N 1.237 121.039 119.800 0.003 0.000 1.942 54 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 54 Q C 1.988 177.991 176.000 0.005 0.000 0.987 54 Q CA 1.662 57.467 55.803 0.003 0.000 0.844 54 Q CB -0.742 27.996 28.738 0.001 0.000 0.911 54 Q HN 0.343 nan 8.270 nan 0.000 0.423 55 D N -0.049 120.353 120.400 0.003 0.000 2.263 55 D HA -0.097 4.543 4.640 0.000 0.000 0.208 55 D C 1.775 178.079 176.300 0.008 0.000 0.971 55 D CA 0.662 54.665 54.000 0.005 0.000 0.867 55 D CB 0.038 40.840 40.800 0.002 0.000 0.929 55 D HN 0.095 nan 8.370 nan 0.000 0.492 56 L N 1.110 122.337 121.223 0.007 0.000 2.072 56 L HA -0.014 4.326 4.340 0.000 0.000 0.205 56 L C 2.308 179.186 176.870 0.014 0.000 1.079 56 L CA 1.240 56.087 54.840 0.011 0.000 0.752 56 L CB -0.693 41.372 42.059 0.011 0.000 0.906 56 L HN -0.094 nan 8.230 nan 0.000 0.436 57 A N -0.850 121.977 122.820 0.012 0.000 2.015 57 A HA -0.144 4.176 4.320 0.000 0.000 0.219 57 A C 2.252 179.845 177.584 0.014 0.000 1.163 57 A CA 1.244 53.289 52.037 0.013 0.000 0.646 57 A CB -0.433 18.574 19.000 0.012 0.000 0.806 57 A HN 0.460 nan 8.150 nan 0.000 0.448 58 R N 0.504 121.012 120.500 0.013 0.000 2.317 58 R HA 0.085 4.425 4.340 0.000 0.000 0.208 58 R C 0.653 176.964 176.300 0.019 0.000 0.914 58 R CA 0.494 56.603 56.100 0.014 0.000 1.060 58 R CB 0.043 30.350 30.300 0.012 0.000 1.015 58 R HN 0.592 nan 8.270 nan 0.000 0.498 59 S N -0.157 115.555 115.700 0.020 0.000 2.617 59 S HA 0.064 4.534 4.470 0.000 0.000 0.269 59 S C 1.271 175.891 174.600 0.033 0.000 1.292 59 S CA -0.377 57.839 58.200 0.027 0.000 1.010 59 S CB 1.758 64.972 63.200 0.023 0.000 0.944 59 S HN 0.177 nan 8.310 nan 0.000 0.536 60 S N 0.635 116.364 115.700 0.048 0.000 2.470 60 S HA 0.488 4.959 4.470 0.000 0.000 0.225 60 S C 0.574 175.208 174.600 0.056 0.000 1.006 60 S CA 0.078 58.312 58.200 0.057 0.000 0.934 60 S CB -0.580 62.670 63.200 0.083 0.000 0.778 60 S HN 1.558 nan 8.310 nan 0.000 0.517 61 A N 0.107 122.954 122.820 0.044 0.000 2.597 61 A HA 0.626 4.946 4.320 0.000 0.000 0.292 61 A C -1.336 176.250 177.584 0.004 0.000 1.057 61 A CA -0.705 51.346 52.037 0.024 0.000 0.674 61 A CB 0.978 19.990 19.000 0.020 0.000 1.278 61 A HN 0.331 nan 8.150 nan 0.000 0.416 62 V N 2.316 122.232 119.914 0.004 0.000 2.427 62 V HA 0.483 4.603 4.120 0.000 0.000 0.286 62 V C -0.526 175.565 176.094 -0.005 0.000 1.034 62 V CA -0.470 61.833 62.300 0.004 0.000 0.893 62 V CB 1.257 33.091 31.823 0.019 0.000 0.982 62 V HN 0.609 nan 8.190 nan 0.000 0.452 63 I N 4.182 124.742 120.570 -0.016 0.000 2.389 63 I HA 0.546 4.716 4.170 0.000 0.000 0.288 63 I C 0.696 176.827 176.117 0.024 0.000 0.999 63 I CA -0.062 61.228 61.300 -0.017 0.000 1.129 63 I CB 1.323 39.274 38.000 -0.081 0.000 1.288 63 I HN 0.695 nan 8.210 nan 0.000 0.444 64 G N 5.116 113.957 108.800 0.068 0.000 2.437 64 G HA2 0.525 4.485 3.960 0.000 0.000 0.319 64 G HA3 0.525 4.485 3.960 0.000 0.000 0.319 64 G C -0.704 174.241 174.900 0.074 0.000 1.158 64 G CA -0.386 44.751 45.100 0.061 0.000 0.899 64 G HN 0.311 nan 8.290 nan 0.000 0.502 65 V N 1.741 121.683 119.914 0.047 0.000 2.353 65 V HA 0.432 4.552 4.120 0.000 0.000 0.264 65 V C 0.997 177.105 176.094 0.024 0.000 1.049 65 V CA -0.726 61.602 62.300 0.046 0.000 0.896 65 V CB 0.593 32.435 31.823 0.032 0.000 1.025 65 V HN 1.002 nan 8.190 nan 0.000 0.475 66 A N 4.369 127.214 122.820 0.041 0.000 2.532 66 A HA 0.297 4.618 4.320 0.000 0.000 0.269 66 A C 1.130 178.712 177.584 -0.003 0.000 1.079 66 A CA 0.869 52.895 52.037 -0.017 0.000 0.800 66 A CB -0.242 18.791 19.000 0.056 0.000 1.000 66 A HN 0.924 nan 8.150 nan 0.000 0.522 67 T N 1.950 116.491 114.554 -0.022 0.000 3.254 67 T HA 0.156 4.506 4.350 0.000 0.000 0.267 67 T C 2.101 176.768 174.700 -0.056 0.000 0.946 67 T CA 0.538 62.598 62.100 -0.065 0.000 0.991 67 T CB -0.478 68.361 68.868 -0.048 0.000 1.205 67 T HN 0.830 nan 8.240 nan 0.000 0.494 68 G N 1.717 110.516 108.800 -0.001 0.000 2.681 68 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 68 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 68 G C 1.477 176.450 174.900 0.121 0.000 1.210 68 G CA 1.368 46.500 45.100 0.054 0.000 0.783 68 G HN 0.602 nan 8.290 nan 0.000 0.609 69 G N -0.560 108.302 108.800 0.103 0.000 3.088 69 G HA2 0.250 4.210 3.960 0.000 0.000 0.212 69 G HA3 0.250 4.210 3.960 0.000 0.000 0.212 69 G C 1.446 176.408 174.900 0.104 0.000 1.173 69 G CA 0.434 45.641 45.100 0.179 0.000 0.779 69 G HN 0.353 nan 8.290 nan 0.000 0.540 70 L N 1.371 122.580 121.223 -0.024 0.000 2.027 70 L HA 0.158 4.499 4.340 0.000 0.000 0.206 70 L C -0.069 176.704 176.870 -0.161 0.000 1.074 70 L CA 1.604 56.365 54.840 -0.133 0.000 0.745 70 L CB -0.819 41.071 42.059 -0.281 0.000 0.898 70 L HN 0.005 nan 8.230 nan 0.000 0.433 71 P HA -0.156 nan 4.420 nan 0.000 0.216 71 P C 1.109 178.167 177.300 -0.402 0.000 1.153 71 P CA 1.669 64.527 63.100 -0.404 0.000 0.848 71 P CB -0.221 31.122 31.700 -0.594 0.000 0.787 72 W N 0.112 121.344 121.300 -0.113 0.000 2.358 72 W HA -0.063 4.597 4.660 0.000 0.000 0.303 72 W C 2.631 179.107 176.519 -0.072 0.000 1.208 72 W CA 0.965 58.255 57.345 -0.091 0.000 1.274 72 W CB -1.288 28.130 29.460 -0.069 0.000 1.138 72 W HN -0.124 nan 8.180 nan 0.000 0.515 73 A N 0.744 123.645 122.820 0.135 0.000 1.902 73 A HA 0.138 4.458 4.320 0.000 0.000 0.217 73 A C 1.662 179.259 177.584 0.020 0.000 1.181 73 A CA 1.331 53.410 52.037 0.070 0.000 0.623 73 A CB -1.306 17.724 19.000 0.050 0.000 0.818 73 A HN 0.125 nan 8.150 nan 0.000 0.443 77 A N 0.518 123.352 122.820 0.023 0.000 1.877 77 A HA -0.197 4.124 4.320 0.000 0.000 0.216 77 A C 1.966 179.558 177.584 0.014 0.000 1.186 77 A CA 2.210 54.258 52.037 0.018 0.000 0.620 77 A CB -0.458 18.552 19.000 0.016 0.000 0.822 77 A HN 0.307 nan 8.150 nan 0.000 0.443 78 L N -0.624 120.602 121.223 0.006 0.000 2.046 78 L HA -0.109 4.231 4.340 0.000 0.000 0.208 78 L C 2.399 179.276 176.870 0.013 0.000 1.077 78 L CA 1.748 56.591 54.840 0.005 0.000 0.747 78 L CB -0.494 41.560 42.059 -0.008 0.000 0.896 78 L HN 0.205 nan 8.230 nan 0.000 0.432 79 R N -0.292 120.220 120.500 0.019 0.000 2.127 79 R HA -0.028 4.312 4.340 0.000 0.000 0.238 79 R C 1.941 178.256 176.300 0.024 0.000 1.134 79 R CA 1.368 57.484 56.100 0.027 0.000 0.975 79 R CB -0.649 29.675 30.300 0.040 0.000 0.865 79 R HN 0.438 nan 8.270 nan 0.000 0.447 80 L N 0.147 121.384 121.223 0.023 0.000 2.640 80 L HA 0.147 4.487 4.340 0.000 0.000 0.230 80 L C 0.223 177.104 176.870 0.018 0.000 1.123 80 L CA -0.105 54.747 54.840 0.020 0.000 0.900 80 L CB 0.160 42.231 42.059 0.021 0.000 1.146 80 L HN -0.045 nan 8.230 nan 0.000 0.484 81 S N 0.595 116.305 115.700 0.016 0.000 3.614 81 S HA -0.132 4.338 4.470 0.000 0.000 0.360 81 S C 0.234 174.844 174.600 0.016 0.000 1.023 81 S CA 0.908 59.117 58.200 0.015 0.000 1.114 81 S CB -1.099 62.109 63.200 0.013 0.000 0.907 81 S HN 0.338 nan 8.310 nan 0.000 0.470 82 K N 0.401 120.812 120.400 0.018 0.000 2.221 82 K HA 0.570 4.891 4.320 0.000 0.000 0.243 82 K C -2.597 174.016 176.600 0.021 0.000 0.968 82 K CA -2.282 54.017 56.287 0.020 0.000 0.846 82 K CB 0.724 33.237 32.500 0.021 0.000 1.141 82 K HN -0.018 nan 8.250 nan 0.000 0.434 83 P HA 0.136 nan 4.420 nan 0.000 0.269 83 P C -0.804 176.511 177.300 0.024 0.000 1.215 83 P CA -0.432 62.684 63.100 0.027 0.000 0.780 83 P CB 0.469 32.190 31.700 0.036 0.000 0.898 84 L N 1.710 122.950 121.223 0.028 0.000 2.342 84 L HA 0.880 5.220 4.340 0.000 0.000 0.271 84 L C -0.119 176.772 176.870 0.035 0.000 1.008 84 L CA -0.119 54.743 54.840 0.036 0.000 0.818 84 L CB 1.753 43.843 42.059 0.051 0.000 1.296 84 L HN 0.552 nan 8.230 nan 0.000 0.427 85 G N 2.060 110.881 108.800 0.034 0.000 2.695 85 G HA2 0.648 4.609 3.960 0.000 0.000 0.290 85 G HA3 0.648 4.609 3.960 0.000 0.000 0.290 85 G C -2.193 172.763 174.900 0.093 0.000 1.410 85 G CA -0.218 44.873 45.100 -0.015 0.000 0.844 85 G HN 0.954 nan 8.290 nan 0.000 0.478 86 Y N -2.359 117.898 120.300 -0.072 0.000 2.641 86 Y HA 0.726 5.276 4.550 0.000 0.000 0.333 86 Y C -1.542 174.328 175.900 -0.051 0.000 1.174 86 Y CA -1.502 56.563 58.100 -0.058 0.000 1.057 86 Y CB 1.111 39.549 38.460 -0.037 0.000 1.322 86 Y HN 0.547 nan 8.280 nan 0.000 0.457 87 V N 3.335 123.346 119.914 0.161 0.000 2.628 87 V HA 0.634 4.755 4.120 0.000 0.000 0.306 87 V C -0.116 176.073 176.094 0.158 0.000 1.045 87 V CA -0.956 61.388 62.300 0.073 0.000 0.905 87 V CB 1.804 33.639 31.823 0.020 0.000 0.997 87 V HN 0.880 nan 8.190 nan 0.000 0.436 99 Q N -0.444 119.349 119.800 -0.012 0.000 2.484 99 Q HA 0.821 5.161 4.340 0.000 0.000 0.285 99 Q C -1.550 174.420 176.000 -0.049 0.000 1.097 99 Q CA -1.115 54.680 55.803 -0.014 0.000 0.802 99 Q CB 1.541 30.264 28.738 -0.025 0.000 1.444 99 Q HN 0.390 nan 8.270 nan 0.000 0.429 100 V N 2.584 122.475 119.914 -0.039 0.000 2.334 100 V HA 0.144 4.264 4.120 0.000 0.000 0.267 100 V C -0.195 175.787 176.094 -0.185 0.000 1.040 100 V CA -0.624 61.605 62.300 -0.118 0.000 0.866 100 V CB 0.590 32.339 31.823 -0.124 0.000 1.019 100 V HN 0.634 nan 8.190 nan 0.000 0.468 101 E N 3.337 123.319 120.200 -0.362 0.000 2.452 101 E HA 0.290 4.640 4.350 0.000 0.000 0.261 101 E C 1.311 177.681 176.600 -0.383 0.000 0.987 101 E CA 0.998 57.095 56.400 -0.505 0.000 0.926 101 E CB 0.710 29.730 29.700 -1.133 0.000 0.934 101 E HN 0.950 nan 8.360 nan 0.000 0.452 102 G N 3.054 111.729 108.800 -0.208 0.000 2.279 102 G HA2 -0.342 3.618 3.960 0.000 0.000 0.223 102 G HA3 -0.342 3.618 3.960 0.000 0.000 0.223 102 G C 0.360 175.241 174.900 -0.032 0.000 1.015 102 G CA 0.247 45.294 45.100 -0.089 0.000 0.621 102 G HN 0.722 nan 8.290 nan 0.000 0.506 103 D N 1.081 121.468 120.400 -0.022 0.000 2.697 103 D HA -0.115 4.525 4.640 0.000 0.000 0.235 103 D C -0.758 175.599 176.300 0.095 0.000 1.167 103 D CA 1.151 55.184 54.000 0.055 0.000 0.656 103 D CB -0.507 40.309 40.800 0.028 0.000 1.025 103 D HN 0.682 nan 8.370 nan 0.000 0.419 104 P HA 0.244 nan 4.420 nan 0.000 0.272 104 P C -2.492 174.944 177.300 0.226 0.000 1.240 104 P CA -1.023 62.155 63.100 0.131 0.000 0.791 104 P CB 0.035 31.778 31.700 0.073 0.000 0.978 105 P HA 0.027 nan 4.420 nan 0.000 0.265 105 P C -0.098 177.282 177.300 0.133 0.000 1.193 105 P CA 0.185 63.346 63.100 0.101 0.000 0.765 105 P CB 0.341 32.078 31.700 0.060 0.000 0.823 106 K N 1.841 122.204 120.400 -0.062 0.000 2.485 106 K HA 0.444 4.764 4.320 0.000 0.000 0.277 106 K C 1.097 177.677 176.600 -0.033 0.000 0.990 106 K CA 0.555 56.696 56.287 -0.244 0.000 0.994 106 K CB -0.106 32.195 32.500 -0.332 0.000 0.906 106 K HN 0.917 nan 8.250 nan 0.000 0.488 107 G N 0.987 109.809 108.800 0.038 0.000 2.351 107 G HA2 0.036 3.996 3.960 0.000 0.000 0.279 107 G HA3 0.036 3.996 3.960 0.000 0.000 0.279 107 G C -1.494 173.483 174.900 0.129 0.000 1.297 107 G CA -0.976 44.165 45.100 0.069 0.000 0.886 107 G HN 0.481 nan 8.290 nan 0.000 0.493 108 R N -0.027 120.525 120.500 0.087 0.000 2.265 108 R HA 0.586 4.926 4.340 0.000 0.000 0.314 108 R C 0.290 176.637 176.300 0.077 0.000 1.053 108 R CA -0.135 56.012 56.100 0.079 0.000 0.931 108 R CB 0.829 31.156 30.300 0.046 0.000 1.024 108 R HN 1.022 nan 8.270 nan 0.000 0.457 109 V N 1.366 121.321 119.914 0.068 0.000 3.113 109 V HA 0.693 4.813 4.120 0.000 0.000 0.316 109 V C -0.772 175.327 176.094 0.007 0.000 1.125 109 V CA -0.848 61.468 62.300 0.027 0.000 1.026 109 V CB 2.164 33.971 31.823 -0.027 0.000 1.080 109 V HN 0.409 nan 8.190 nan 0.000 0.444 110 V N 1.918 121.830 119.914 -0.003 0.000 2.495 110 V HA 0.505 4.625 4.120 0.000 0.000 0.298 110 V C -0.113 175.974 176.094 -0.012 0.000 1.031 110 V CA -0.521 61.776 62.300 -0.004 0.000 0.871 110 V CB 1.748 33.572 31.823 0.001 0.000 0.988 110 V HN 0.805 nan 8.190 nan 0.000 0.432 111 V N 5.730 125.636 119.914 -0.012 0.000 2.465 111 V HA 0.472 4.592 4.120 0.000 0.000 0.279 111 V C -0.117 175.974 176.094 -0.005 0.000 1.045 111 V CA -0.299 61.994 62.300 -0.011 0.000 0.938 111 V CB 1.749 33.565 31.823 -0.012 0.000 0.986 111 V HN 0.610 nan 8.190 nan 0.000 0.467 112 V N 3.993 123.912 119.914 0.007 0.000 2.588 112 V HA 0.608 4.729 4.120 0.000 0.000 0.304 112 V C -0.659 175.448 176.094 0.021 0.000 1.042 112 V CA -0.458 61.848 62.300 0.011 0.000 0.877 112 V CB 1.989 33.834 31.823 0.037 0.000 0.996 112 V HN 0.948 nan 8.190 nan 0.000 0.425 113 D N 1.246 121.642 120.400 -0.007 0.000 2.552 113 D HA 0.371 5.011 4.640 0.000 0.000 0.239 113 D C 0.222 176.482 176.300 -0.066 0.000 1.139 113 D CA -0.357 53.643 54.000 -0.000 0.000 0.914 113 D CB 2.465 43.258 40.800 -0.011 0.000 1.461 113 D HN 0.576 nan 8.370 nan 0.000 0.462 114 D N -0.143 120.226 120.400 -0.052 0.000 2.144 114 D HA -0.004 4.636 4.640 0.000 0.000 0.207 114 D C 0.307 176.490 176.300 -0.195 0.000 0.970 114 D CA 0.830 54.713 54.000 -0.195 0.000 0.853 114 D CB -0.016 40.761 40.800 -0.039 0.000 1.007 114 D HN 0.110 nan 8.370 nan 0.000 0.469 115 V N 0.337 120.178 119.914 -0.122 0.000 2.638 115 V HA 0.676 4.796 4.120 0.000 0.000 0.306 115 V C -0.548 175.494 176.094 -0.087 0.000 1.052 115 V CA -1.163 61.058 62.300 -0.131 0.000 0.885 115 V CB 1.683 33.410 31.823 -0.160 0.000 0.999 115 V HN 0.459 nan 8.190 nan 0.000 0.424 116 A N 3.045 125.814 122.820 -0.084 0.000 2.271 116 A HA 0.754 5.075 4.320 0.000 0.000 0.317 116 A C 0.454 178.009 177.584 -0.048 0.000 1.245 116 A CA -0.187 51.817 52.037 -0.055 0.000 0.857 116 A CB 1.145 20.114 19.000 -0.053 0.000 1.175 116 A HN 0.830 nan 8.150 nan 0.000 0.512 117 T N 0.750 115.288 114.554 -0.028 0.000 3.556 117 T HA 0.055 4.406 4.350 0.000 0.000 0.204 117 T C 2.121 176.817 174.700 -0.007 0.000 0.896 117 T CA 1.292 63.383 62.100 -0.016 0.000 1.380 117 T CB -0.491 68.378 68.868 0.002 0.000 1.584 117 T HN 0.815 nan 8.240 nan 0.000 0.411 118 T N -0.857 113.698 114.554 0.002 0.000 3.054 118 T HA 0.349 4.699 4.350 0.000 0.000 0.259 118 T C 1.800 176.499 174.700 -0.000 0.000 1.092 118 T CA 1.185 63.287 62.100 0.004 0.000 1.121 118 T CB -0.220 68.654 68.868 0.010 0.000 0.912 118 T HN 0.804 nan 8.240 nan 0.000 0.489 119 G N 0.332 109.131 108.800 -0.003 0.000 2.175 119 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 119 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 119 G C 0.956 175.856 174.900 0.001 0.000 0.982 119 G CA 0.634 45.731 45.100 -0.005 0.000 0.641 119 G HN 0.518 nan 8.290 nan 0.000 0.527 120 T N 1.176 115.733 114.554 0.005 0.000 2.684 120 T HA -0.115 4.235 4.350 0.000 0.000 0.267 120 T C 2.623 177.329 174.700 0.010 0.000 1.036 120 T CA 2.166 64.271 62.100 0.008 0.000 1.148 120 T CB -0.319 68.555 68.868 0.011 0.000 0.863 120 T HN 0.467 nan 8.240 nan 0.000 0.436 121 S N 1.080 116.786 115.700 0.011 0.000 2.370 121 S HA -0.015 4.456 4.470 0.000 0.000 0.226 121 S C 2.050 176.657 174.600 0.011 0.000 1.033 121 S CA 0.971 59.179 58.200 0.014 0.000 1.011 121 S CB -0.415 62.795 63.200 0.016 0.000 0.852 121 S HN 0.427 nan 8.310 nan 0.000 0.457 122 I N 1.593 122.167 120.570 0.006 0.000 2.252 122 I HA -0.156 4.014 4.170 0.000 0.000 0.245 122 I C 2.710 178.829 176.117 0.003 0.000 1.102 122 I CA 0.971 62.273 61.300 0.002 0.000 1.385 122 I CB -0.506 37.491 38.000 -0.005 0.000 1.064 122 I HN 0.258 nan 8.210 nan 0.000 0.414 123 A N 0.795 123.617 122.820 0.004 0.000 1.908 123 A HA -0.285 4.035 4.320 0.000 0.000 0.218 123 A C 2.268 179.857 177.584 0.008 0.000 1.181 123 A CA 2.108 54.148 52.037 0.005 0.000 0.627 123 A CB -0.468 18.535 19.000 0.006 0.000 0.818 123 A HN 0.251 nan 8.150 nan 0.000 0.445 124 K N 0.310 120.716 120.400 0.010 0.000 2.097 124 K HA -0.030 4.290 4.320 0.000 0.000 0.205 124 K C 2.126 178.733 176.600 0.011 0.000 1.050 124 K CA 1.841 58.135 56.287 0.012 0.000 0.938 124 K CB -0.411 32.098 32.500 0.015 0.000 0.718 124 K HN 0.380 nan 8.250 nan 0.000 0.442 125 S N 0.395 116.101 115.700 0.010 0.000 2.383 125 S HA -0.028 4.442 4.470 0.000 0.000 0.227 125 S C 1.852 176.450 174.600 -0.003 0.000 1.026 125 S CA 1.253 59.455 58.200 0.004 0.000 0.981 125 S CB -0.273 62.930 63.200 0.005 0.000 0.818 125 S HN 0.266 nan 8.310 nan 0.000 0.472 126 I N 1.546 122.117 120.570 0.002 0.000 2.315 126 I HA -0.188 3.983 4.170 0.000 0.000 0.248 126 I C 2.455 178.582 176.117 0.017 0.000 1.117 126 I CA 1.202 62.505 61.300 0.006 0.000 1.404 126 I CB -0.404 37.601 38.000 0.007 0.000 1.071 126 I HN 0.339 nan 8.210 nan 0.000 0.419 127 E N 0.354 120.563 120.200 0.016 0.000 2.058 127 E HA -0.193 4.157 4.350 0.000 0.000 0.194 127 E C 2.302 178.918 176.600 0.027 0.000 0.997 127 E CA 1.415 57.827 56.400 0.020 0.000 0.801 127 E CB -0.080 29.629 29.700 0.016 0.000 0.746 127 E HN 0.278 nan 8.360 nan 0.000 0.450 128 V N 1.319 121.247 119.914 0.022 0.000 2.358 128 V HA -0.236 3.884 4.120 0.000 0.000 0.246 128 V C 2.284 178.411 176.094 0.055 0.000 1.047 128 V CA 1.353 63.670 62.300 0.028 0.000 1.035 128 V CB -0.403 31.426 31.823 0.011 0.000 0.658 128 V HN 0.248 nan 8.190 nan 0.000 0.452 129 L N -0.540 120.707 121.223 0.039 0.000 2.012 129 L HA -0.202 4.138 4.340 0.000 0.000 0.210 129 L C 2.797 179.787 176.870 0.200 0.000 1.073 129 L CA 1.835 56.727 54.840 0.086 0.000 0.748 129 L CB -0.542 41.507 42.059 -0.017 0.000 0.891 129 L HN 0.216 nan 8.230 nan 0.000 0.431 130 R N -0.876 119.690 120.500 0.111 0.000 2.092 130 R HA -0.095 4.245 4.340 0.000 0.000 0.231 130 R C 2.432 178.776 176.300 0.072 0.000 1.119 130 R CA 1.364 57.519 56.100 0.091 0.000 0.970 130 R CB -0.308 30.024 30.300 0.054 0.000 0.864 130 R HN 0.221 nan 8.270 nan 0.000 0.440 131 S N 0.816 116.554 115.700 0.064 0.000 2.419 131 S HA -0.030 4.440 4.470 0.000 0.000 0.233 131 S C 1.113 175.742 174.600 0.048 0.000 1.016 131 S CA 0.869 59.096 58.200 0.044 0.000 0.974 131 S CB -0.080 63.142 63.200 0.036 0.000 0.786 131 S HN 0.344 nan 8.310 nan 0.000 0.492 132 N N 0.206 118.963 118.700 0.095 0.000 2.276 132 N HA 0.172 4.912 4.740 0.000 0.000 0.212 132 N C 1.060 176.543 175.510 -0.045 0.000 1.127 132 N CA 0.645 53.744 53.050 0.080 0.000 0.834 132 N CB 0.951 39.561 38.487 0.204 0.000 1.014 132 N HN 0.487 nan 8.380 nan 0.000 0.491 133 G N 0.359 109.137 108.800 -0.037 0.000 2.195 133 G HA2 -0.286 3.675 3.960 0.000 0.000 0.246 133 G HA3 -0.286 3.675 3.960 0.000 0.000 0.246 133 G C -0.155 174.649 174.900 -0.160 0.000 0.984 133 G CA -0.070 44.950 45.100 -0.134 0.000 0.633 133 G HN 0.351 nan 8.290 nan 0.000 0.525 134 Y N 1.604 121.901 120.300 -0.005 0.000 2.300 134 Y HA 0.545 5.095 4.550 0.000 0.000 0.328 134 Y C 1.282 177.182 175.900 -0.001 0.000 1.270 134 Y CA 0.396 58.494 58.100 -0.003 0.000 1.352 134 Y CB 1.142 39.600 38.460 -0.002 0.000 1.286 134 Y HN 0.270 nan 8.280 nan 0.000 0.536 135 T N -0.837 113.821 114.554 0.173 0.000 2.885 135 T HA 0.707 5.057 4.350 0.000 0.000 0.285 135 T C -1.195 173.556 174.700 0.084 0.000 1.019 135 T CA -0.883 61.275 62.100 0.096 0.000 1.010 135 T CB 1.602 70.504 68.868 0.056 0.000 1.022 135 T HN 0.622 nan 8.240 nan 0.000 0.466 136 V N 0.963 120.908 119.914 0.053 0.000 2.817 136 V HA 0.764 4.884 4.120 0.000 0.000 0.303 136 V C 0.103 176.209 176.094 0.021 0.000 1.151 136 V CA 0.121 62.441 62.300 0.033 0.000 0.929 136 V CB 1.758 33.594 31.823 0.021 0.000 1.030 136 V HN 1.260 nan 8.190 nan 0.000 0.427 137 G N 3.356 112.165 108.800 0.015 0.000 3.342 137 G HA2 0.433 4.393 3.960 0.000 0.000 0.252 137 G HA3 0.433 4.393 3.960 0.000 0.000 0.252 137 G C 0.179 175.082 174.900 0.004 0.000 1.011 137 G CA 0.556 45.661 45.100 0.010 0.000 0.869 137 G HN 0.782 nan 8.290 nan 0.000 0.514 138 T N 0.387 114.942 114.554 0.002 0.000 2.933 138 T HA 0.685 5.035 4.350 0.000 0.000 0.305 138 T C -0.940 173.756 174.700 -0.007 0.000 1.092 138 T CA -0.210 61.888 62.100 -0.004 0.000 1.008 138 T CB 2.159 71.024 68.868 -0.004 0.000 1.102 138 T HN 0.400 nan 8.240 nan 0.000 0.469 139 A N 2.448 125.260 122.820 -0.013 0.000 2.371 139 A HA 0.870 5.190 4.320 0.000 0.000 0.311 139 A C -1.362 176.206 177.584 -0.026 0.000 1.068 139 A CA -0.674 51.353 52.037 -0.017 0.000 0.744 139 A CB 1.147 20.136 19.000 -0.017 0.000 1.239 139 A HN 0.710 nan 8.150 nan 0.000 0.435 140 L N 3.515 124.719 121.223 -0.031 0.000 2.362 140 L HA 0.832 5.173 4.340 0.000 0.000 0.275 140 L C -0.488 176.340 176.870 -0.069 0.000 0.998 140 L CA -0.383 54.429 54.840 -0.046 0.000 0.820 140 L CB 1.947 43.984 42.059 -0.037 0.000 1.270 140 L HN 1.006 nan 8.230 nan 0.000 0.415 141 V N 2.506 122.362 119.914 -0.098 0.000 3.130 141 V HA 0.510 4.630 4.120 0.000 0.000 0.310 141 V C 0.451 176.427 176.094 -0.196 0.000 1.158 141 V CA -0.757 61.457 62.300 -0.144 0.000 1.029 141 V CB 1.710 33.460 31.823 -0.121 0.000 1.057 141 V HN 0.837 nan 8.190 nan 0.000 0.436 142 L N 0.925 121.976 121.223 -0.286 0.000 2.068 142 L HA 0.269 4.609 4.340 0.000 0.000 0.204 142 L C 0.319 177.050 176.870 -0.231 0.000 1.076 142 L CA 1.205 55.852 54.840 -0.321 0.000 0.753 142 L CB 0.306 42.063 42.059 -0.503 0.000 0.910 142 L HN 0.592 nan 8.230 nan 0.000 0.439 143 V N -0.648 119.138 119.914 -0.213 0.000 2.686 143 V HA 0.269 4.389 4.120 0.000 0.000 0.306 143 V C -1.381 174.629 176.094 -0.140 0.000 1.065 143 V CA -0.882 61.314 62.300 -0.173 0.000 0.894 143 V CB 2.094 33.801 31.823 -0.192 0.000 1.004 143 V HN 0.014 nan 8.190 nan 0.000 0.424 144 D N 3.073 123.405 120.400 -0.113 0.000 2.303 144 D HA 0.381 5.022 4.640 0.000 0.000 0.236 144 D C 0.868 177.118 176.300 -0.083 0.000 1.068 144 D CA -0.513 53.435 54.000 -0.088 0.000 0.830 144 D CB 1.527 42.285 40.800 -0.070 0.000 1.109 144 D HN 0.395 nan 8.370 nan 0.000 0.496 145 R N 2.386 122.841 120.500 -0.076 0.000 2.299 145 R HA 0.190 4.530 4.340 0.000 0.000 0.197 145 R C 1.049 177.324 176.300 -0.041 0.000 0.971 145 R CA 0.492 56.552 56.100 -0.066 0.000 1.030 145 R CB 0.151 30.414 30.300 -0.061 0.000 0.932 145 R HN 0.694 nan 8.270 nan 0.000 0.477 146 G N 1.903 110.682 108.800 -0.036 0.000 2.272 146 G HA2 -0.229 3.732 3.960 0.000 0.000 0.280 146 G HA3 -0.229 3.732 3.960 0.000 0.000 0.280 146 G C 0.107 174.999 174.900 -0.012 0.000 1.067 146 G CA 0.022 45.108 45.100 -0.023 0.000 0.902 146 G HN 0.301 nan 8.290 nan 0.000 0.500 147 E N -0.453 119.740 120.200 -0.012 0.000 2.585 147 E HA 0.392 4.743 4.350 0.000 0.000 0.206 147 E C 1.636 178.236 176.600 -0.001 0.000 1.007 147 E CA 0.591 56.990 56.400 -0.001 0.000 1.028 147 E CB 0.240 29.942 29.700 0.003 0.000 1.087 147 E HN 1.494 nan 8.360 nan 0.000 0.455 148 G N 0.867 109.664 108.800 -0.005 0.000 2.201 148 G HA2 -0.331 3.629 3.960 0.000 0.000 0.212 148 G HA3 -0.331 3.629 3.960 0.000 0.000 0.212 148 G C 1.256 176.152 174.900 -0.006 0.000 0.994 148 G CA 0.342 45.440 45.100 -0.003 0.000 0.644 148 G HN 0.401 nan 8.290 nan 0.000 0.508 149 A N 0.671 123.485 122.820 -0.010 0.000 1.883 149 A HA 0.268 4.589 4.320 0.000 0.000 0.217 149 A C 2.843 180.419 177.584 -0.013 0.000 1.186 149 A CA 2.618 54.648 52.037 -0.013 0.000 0.624 149 A CB -1.162 17.826 19.000 -0.020 0.000 0.822 149 A HN 1.650 nan 8.150 nan 0.000 0.444 150 G N -0.617 108.174 108.800 -0.015 0.000 2.440 150 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 150 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 150 G C 1.383 176.277 174.900 -0.010 0.000 1.154 150 G CA 1.347 46.439 45.100 -0.015 0.000 0.767 150 G HN 0.562 nan 8.290 nan 0.000 0.552 151 E N -0.263 119.933 120.200 -0.007 0.000 2.072 151 E HA -0.026 4.324 4.350 0.000 0.000 0.191 151 E C 2.302 178.901 176.600 -0.003 0.000 0.985 151 E CA 0.440 56.838 56.400 -0.004 0.000 0.801 151 E CB -0.363 29.335 29.700 -0.003 0.000 0.750 151 E HN 0.347 nan 8.360 nan 0.000 0.452 152 L N 0.328 121.549 121.223 -0.002 0.000 2.046 152 L HA -0.111 4.229 4.340 0.000 0.000 0.208 152 L C 1.834 178.703 176.870 -0.001 0.000 1.077 152 L CA 1.639 56.479 54.840 -0.000 0.000 0.747 152 L CB -0.348 41.711 42.059 0.000 0.000 0.896 152 L HN 0.147 nan 8.230 nan 0.000 0.432 153 L N -0.709 120.512 121.223 -0.003 0.000 2.093 153 L HA -0.106 4.234 4.340 0.000 0.000 0.208 153 L C 2.669 179.538 176.870 -0.002 0.000 1.085 153 L CA 0.993 55.831 54.840 -0.003 0.000 0.755 153 L CB -0.981 41.074 42.059 -0.007 0.000 0.904 153 L HN 0.361 nan 8.230 nan 0.000 0.435 154 A N -0.007 122.811 122.820 -0.003 0.000 1.933 154 A HA -0.170 4.150 4.320 0.000 0.000 0.218 154 A C 1.772 179.356 177.584 -0.000 0.000 1.175 154 A CA 0.675 52.711 52.037 -0.002 0.000 0.628 154 A CB -0.432 18.566 19.000 -0.003 0.000 0.814 154 A HN 0.315 nan 8.150 nan 0.000 0.444 158 V N 0.730 120.645 119.914 0.002 0.000 2.531 158 V HA 0.544 4.664 4.120 0.000 0.000 0.301 158 V C 0.120 176.212 176.094 -0.004 0.000 1.034 158 V CA -1.022 61.278 62.300 0.000 0.000 0.865 158 V CB 1.878 33.701 31.823 0.000 0.000 0.995 158 V HN 0.364 nan 8.190 nan 0.000 0.424 159 R N 4.004 124.501 120.500 -0.005 0.000 2.202 159 R HA 0.495 4.835 4.340 0.000 0.000 0.334 159 R C -0.837 175.455 176.300 -0.013 0.000 1.036 159 R CA -0.663 55.432 56.100 -0.009 0.000 0.878 159 R CB 0.877 31.173 30.300 -0.008 0.000 1.067 159 R HN 0.614 nan 8.270 nan 0.000 0.457 160 L N 5.908 127.121 121.223 -0.017 0.000 2.319 160 L HA 0.278 4.618 4.340 0.000 0.000 0.280 160 L C -1.161 175.692 176.870 -0.029 0.000 1.099 160 L CA 0.074 54.899 54.840 -0.024 0.000 0.828 160 L CB 1.442 43.486 42.059 -0.026 0.000 1.150 160 L HN 0.381 nan 8.230 nan 0.000 0.442 161 V N 4.673 124.566 119.914 -0.034 0.000 2.495 161 V HA 0.725 4.845 4.120 0.000 0.000 0.298 161 V C -0.192 175.870 176.094 -0.055 0.000 1.031 161 V CA -0.287 61.990 62.300 -0.039 0.000 0.871 161 V CB 1.760 33.563 31.823 -0.033 0.000 0.988 161 V HN 0.948 nan 8.190 nan 0.000 0.432 162 S N 2.857 118.521 115.700 -0.061 0.000 2.570 162 S HA 0.585 5.056 4.470 0.000 0.000 0.286 162 S C 0.336 174.886 174.600 -0.084 0.000 1.099 162 S CA -0.668 57.483 58.200 -0.082 0.000 0.913 162 S CB 1.860 65.010 63.200 -0.084 0.000 1.085 162 S HN 0.230 nan 8.310 nan 0.000 0.480 163 V N 0.763 120.613 119.914 -0.107 0.000 2.453 163 V HA 0.303 4.423 4.120 0.000 0.000 0.247 163 V C 1.184 177.223 176.094 -0.092 0.000 1.048 163 V CA 1.917 64.156 62.300 -0.102 0.000 1.049 163 V CB -0.893 30.851 31.823 -0.131 0.000 0.672 163 V HN 1.159 nan 8.190 nan 0.000 0.457 164 A N -0.871 121.886 122.820 -0.104 0.000 2.608 164 A HA 0.646 4.967 4.320 0.000 0.000 0.292 164 A C -0.252 177.273 177.584 -0.098 0.000 1.066 164 A CA 0.093 52.074 52.037 -0.094 0.000 0.676 164 A CB 1.220 20.159 19.000 -0.102 0.000 1.277 164 A HN 0.204 nan 8.150 nan 0.000 0.413 165 T N -0.730 113.773 114.554 -0.084 0.000 2.929 165 T HA 0.482 4.832 4.350 0.000 0.000 0.284 165 T C 0.915 175.558 174.700 -0.095 0.000 1.014 165 T CA -0.311 61.741 62.100 -0.081 0.000 1.051 165 T CB 1.082 69.915 68.868 -0.059 0.000 1.028 165 T HN 1.236 nan 8.240 nan 0.000 0.485 166 L N 1.261 122.424 121.223 -0.100 0.000 2.083 166 L HA 0.068 4.408 4.340 0.000 0.000 0.209 166 L C 2.548 179.360 176.870 -0.097 0.000 1.083 166 L CA 1.834 56.602 54.840 -0.120 0.000 0.752 166 L CB -0.982 41.008 42.059 -0.114 0.000 0.899 166 L HN 0.928 nan 8.230 nan 0.000 0.433 167 K N -1.277 119.085 120.400 -0.063 0.000 2.032 167 K HA -0.199 4.121 4.320 0.000 0.000 0.209 167 K C 1.855 178.429 176.600 -0.042 0.000 1.048 167 K CA 2.115 58.379 56.287 -0.039 0.000 0.927 167 K CB -0.278 32.208 32.500 -0.024 0.000 0.712 167 K HN 0.387 nan 8.250 nan 0.000 0.441 168 T N 1.693 116.216 114.554 -0.051 0.000 2.746 168 T HA -0.091 4.259 4.350 0.000 0.000 0.267 168 T C 1.887 176.548 174.700 -0.065 0.000 1.039 168 T CA 1.472 63.543 62.100 -0.049 0.000 1.142 168 T CB -0.138 68.699 68.868 -0.051 0.000 0.866 168 T HN 0.206 nan 8.240 nan 0.000 0.444 169 I N 0.827 121.337 120.570 -0.100 0.000 2.127 169 I HA -0.165 4.005 4.170 0.000 0.000 0.241 169 I C 2.293 178.312 176.117 -0.163 0.000 1.075 169 I CA 1.366 62.580 61.300 -0.142 0.000 1.334 169 I CB -0.460 37.422 38.000 -0.197 0.000 1.040 169 I HN 0.201 nan 8.210 nan 0.000 0.405 170 L N 0.272 121.396 121.223 -0.166 0.000 2.079 170 L HA -0.218 4.122 4.340 0.000 0.000 0.210 170 L C 2.517 179.400 176.870 0.021 0.000 1.081 170 L CA 1.463 56.226 54.840 -0.129 0.000 0.752 170 L CB -0.674 41.359 42.059 -0.043 0.000 0.896 170 L HN 0.310 nan 8.230 nan 0.000 0.433 171 E N 0.334 120.541 120.200 0.011 0.000 2.047 171 E HA -0.201 4.149 4.350 0.000 0.000 0.191 171 E C 2.157 178.782 176.600 0.040 0.000 0.987 171 E CA 1.024 57.447 56.400 0.038 0.000 0.799 171 E CB -0.020 29.690 29.700 0.017 0.000 0.752 171 E HN 0.465 nan 8.360 nan 0.000 0.449 172 K N 0.582 120.988 120.400 0.009 0.000 2.148 172 K HA -0.052 4.268 4.320 0.000 0.000 0.204 172 K C 2.015 178.639 176.600 0.040 0.000 1.050 172 K CA 0.726 57.020 56.287 0.012 0.000 0.942 172 K CB 0.010 32.501 32.500 -0.015 0.000 0.724 172 K HN 0.139 nan 8.250 nan 0.000 0.446 173 L N -0.188 121.064 121.223 0.049 0.000 2.554 173 L HA 0.058 4.398 4.340 0.000 0.000 0.226 173 L C 1.098 178.154 176.870 0.310 0.000 1.137 173 L CA 0.453 55.377 54.840 0.140 0.000 0.863 173 L CB -0.132 41.935 42.059 0.013 0.000 0.985 173 L HN 0.469 nan 8.230 nan 0.000 0.451 174 G N -1.368 107.577 108.800 0.242 0.000 2.141 174 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 174 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 174 G C -0.130 174.927 174.900 0.261 0.000 0.982 174 G CA -0.292 44.931 45.100 0.205 0.000 0.662 174 G HN 0.169 nan 8.290 nan 0.000 0.527 175 W N 0.000 121.304 121.300 0.007 0.000 2.388 175 W HA 0.000 4.660 4.660 0.000 0.000 0.303 175 W CA 0.000 57.352 57.345 0.012 0.000 1.226 175 W CB 0.000 29.469 29.460 0.015 0.000 1.126 175 W HN 0.000 nan 8.180 nan 0.000 0.535