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 2e74_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVPDMGRRQF MNLLAFGTVT GVALGALYPL VKYFIPPSGG AVGGGTTAKD DATA SEQUENCE KLGNNVKVSK FLESHNAGDR VLVQGLKGDP TYIVXXXXXA IRDYGINAVc DATA SEQUENCE THLGcVVPWN AAENKFKcPc HGSQYDETGK VIRGPAPLSL ALCHATVQDD DATA SEQUENCE NIVLTPWTET DFRTGEKPWW V 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.303 176.300 0.005 0.000 2.045 9 D CA 0.000 54.002 54.000 0.003 0.000 0.868 9 D CB 0.000 40.802 40.800 0.003 0.000 0.688 10 V N 1.737 121.654 119.914 0.007 0.000 2.638 10 V HA 0.586 4.707 4.120 0.000 0.000 0.306 10 V C -1.916 174.185 176.094 0.011 0.000 1.052 10 V CA -1.382 60.924 62.300 0.009 0.000 0.885 10 V CB 1.931 33.759 31.823 0.010 0.000 0.999 10 V HN 0.091 nan 8.190 nan 0.000 0.424 11 P HA 0.175 nan 4.420 nan 0.000 0.265 11 P C -0.656 176.656 177.300 0.021 0.000 1.193 11 P CA -0.096 63.016 63.100 0.019 0.000 0.765 11 P CB 0.297 32.014 31.700 0.028 0.000 0.823 12 D N 2.457 122.868 120.400 0.019 0.000 2.411 12 D HA 0.039 4.679 4.640 0.000 0.000 0.251 12 D C 1.165 177.483 176.300 0.029 0.000 1.201 12 D CA -0.485 53.527 54.000 0.020 0.000 0.996 12 D CB 0.554 41.362 40.800 0.013 0.000 1.101 12 D HN 0.087 nan 8.370 nan 0.000 0.504 13 M N 0.298 119.915 119.600 0.029 0.000 2.195 13 M HA -0.097 4.383 4.480 0.000 0.000 0.260 13 M C 2.059 178.387 176.300 0.047 0.000 1.066 13 M CA 1.537 56.859 55.300 0.037 0.000 1.089 13 M CB -1.451 31.168 32.600 0.031 0.000 1.377 13 M HN 0.748 nan 8.290 nan 0.000 0.411 14 G N 0.122 108.945 108.800 0.039 0.000 2.459 14 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 14 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 14 G C 1.724 176.668 174.900 0.074 0.000 1.183 14 G CA 0.629 45.755 45.100 0.043 0.000 0.776 14 G HN 0.446 nan 8.290 nan 0.000 0.552 15 R N -0.137 120.404 120.500 0.067 0.000 2.236 15 R HA 0.158 4.498 4.340 0.000 0.000 0.208 15 R C 2.707 179.096 176.300 0.148 0.000 1.036 15 R CA 0.279 56.448 56.100 0.114 0.000 1.001 15 R CB -0.072 30.269 30.300 0.068 0.000 0.896 15 R HN 0.293 nan 8.270 nan 0.000 0.464 16 R N 0.686 121.243 120.500 0.096 0.000 2.073 16 R HA -0.075 4.265 4.340 0.000 0.000 0.229 16 R C 2.141 178.491 176.300 0.083 0.000 1.120 16 R CA 1.148 57.293 56.100 0.075 0.000 0.967 16 R CB -0.121 30.214 30.300 0.057 0.000 0.862 16 R HN 0.289 nan 8.270 nan 0.000 0.436 17 Q N -0.121 119.741 119.800 0.103 0.000 2.124 17 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 17 Q C 1.833 177.913 176.000 0.134 0.000 0.977 17 Q CA 1.399 57.268 55.803 0.110 0.000 0.850 17 Q CB -0.188 28.612 28.738 0.104 0.000 0.901 17 Q HN 0.220 nan 8.270 nan 0.000 0.429 18 F N 1.239 121.194 119.950 0.008 0.000 2.026 18 F HA -0.287 4.240 4.527 0.000 0.000 0.296 18 F C 2.125 177.913 175.800 -0.019 0.000 1.133 18 F CA 1.401 59.400 58.000 -0.002 0.000 1.188 18 F CB -0.297 38.700 39.000 -0.005 0.000 0.968 18 F HN 0.020 nan 8.300 nan 0.000 0.476 19 M N 0.772 120.305 119.600 -0.111 0.000 2.088 19 M HA -0.300 4.180 4.480 0.000 0.000 0.256 19 M C 1.994 178.125 176.300 -0.282 0.000 1.071 19 M CA 1.667 56.820 55.300 -0.245 0.000 1.097 19 M CB -1.820 30.715 32.600 -0.108 0.000 1.315 19 M HN 0.242 nan 8.290 nan 0.000 0.406 20 N N 0.709 119.308 118.700 -0.168 0.000 2.037 20 N HA -0.203 4.537 4.740 0.000 0.000 0.196 20 N C 1.740 177.176 175.510 -0.123 0.000 1.034 20 N CA 1.398 54.353 53.050 -0.157 0.000 0.861 20 N CB -0.914 37.651 38.487 0.130 0.000 1.039 20 N HN 0.263 nan 8.380 nan 0.000 0.427 21 L N 1.293 122.470 121.223 -0.076 0.000 1.997 21 L HA -0.178 4.163 4.340 0.000 0.000 0.216 21 L C 2.103 178.873 176.870 -0.167 0.000 1.074 21 L CA 1.578 56.373 54.840 -0.075 0.000 0.763 21 L CB -0.839 41.180 42.059 -0.066 0.000 0.890 21 L HN 0.140 nan 8.230 nan 0.000 0.434 22 L N -0.662 120.358 121.223 -0.339 0.000 1.989 22 L HA -0.208 4.132 4.340 0.000 0.000 0.211 22 L C 2.692 179.420 176.870 -0.237 0.000 1.071 22 L CA 2.219 56.867 54.840 -0.321 0.000 0.749 22 L CB -2.051 39.742 42.059 -0.444 0.000 0.890 22 L HN 0.490 nan 8.230 nan 0.000 0.431 23 A N -0.386 122.243 122.820 -0.319 0.000 1.825 23 A HA -0.205 4.115 4.320 0.000 0.000 0.214 23 A C 2.020 179.447 177.584 -0.261 0.000 1.206 23 A CA 1.534 53.347 52.037 -0.374 0.000 0.609 23 A CB -0.991 17.626 19.000 -0.639 0.000 0.851 23 A HN 0.299 nan 8.150 nan 0.000 0.445 24 F N 0.803 120.721 119.950 -0.053 0.000 2.216 24 F HA 0.019 4.546 4.527 0.000 0.000 0.300 24 F C 2.604 178.383 175.800 -0.035 0.000 1.085 24 F CA 0.302 58.281 58.000 -0.036 0.000 1.326 24 F CB -1.391 37.592 39.000 -0.028 0.000 1.027 24 F HN 0.268 nan 8.300 nan 0.000 0.497 25 G N 0.327 109.182 108.800 0.091 0.000 2.586 25 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 25 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 25 G C 1.757 176.670 174.900 0.022 0.000 1.216 25 G CA 2.201 47.322 45.100 0.036 0.000 0.786 25 G HN 0.402 nan 8.290 nan 0.000 0.583 26 T N -0.832 113.714 114.554 -0.014 0.000 2.867 26 T HA -0.061 4.289 4.350 0.000 0.000 0.268 26 T C 2.300 177.007 174.700 0.012 0.000 1.057 26 T CA 1.394 63.487 62.100 -0.013 0.000 1.136 26 T CB -0.476 68.369 68.868 -0.039 0.000 0.874 26 T HN 0.030 nan 8.240 nan 0.000 0.466 27 V N 2.001 121.935 119.914 0.034 0.000 2.332 27 V HA -0.204 3.917 4.120 0.000 0.000 0.248 27 V C 3.038 179.169 176.094 0.061 0.000 1.055 27 V CA 2.317 64.655 62.300 0.062 0.000 1.038 27 V CB -1.400 30.498 31.823 0.125 0.000 0.651 27 V HN 0.570 nan 8.190 nan 0.000 0.450 28 T N 0.279 114.875 114.554 0.069 0.000 2.684 28 T HA -0.161 4.189 4.350 0.000 0.000 0.267 28 T C 1.928 176.650 174.700 0.038 0.000 1.036 28 T CA 1.674 63.805 62.100 0.051 0.000 1.148 28 T CB -0.789 68.109 68.868 0.050 0.000 0.863 28 T HN 0.645 nan 8.240 nan 0.000 0.436 29 G N 1.323 110.140 108.800 0.029 0.000 2.553 29 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 29 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 29 G C 1.706 176.618 174.900 0.021 0.000 1.195 29 G CA 1.301 46.412 45.100 0.018 0.000 0.779 29 G HN 0.443 nan 8.290 nan 0.000 0.577 30 V N 1.587 121.513 119.914 0.020 0.000 2.324 30 V HA -0.192 3.928 4.120 0.000 0.000 0.250 30 V C 3.311 179.424 176.094 0.031 0.000 1.060 30 V CA 2.277 64.590 62.300 0.021 0.000 1.042 30 V CB -0.976 30.858 31.823 0.019 0.000 0.650 30 V HN 0.550 nan 8.190 nan 0.000 0.450 31 A N -0.358 122.484 122.820 0.036 0.000 1.873 31 A HA -0.098 4.222 4.320 0.000 0.000 0.215 31 A C 2.208 179.822 177.584 0.051 0.000 1.186 31 A CA 1.592 53.653 52.037 0.039 0.000 0.616 31 A CB -0.497 18.525 19.000 0.037 0.000 0.823 31 A HN 0.482 nan 8.150 nan 0.000 0.442 32 L N -0.472 120.783 121.223 0.052 0.000 1.990 32 L HA -0.199 4.142 4.340 0.000 0.000 0.213 32 L C 2.886 179.813 176.870 0.095 0.000 1.072 32 L CA 1.337 56.220 54.840 0.072 0.000 0.755 32 L CB -1.123 40.971 42.059 0.059 0.000 0.889 32 L HN 0.500 nan 8.230 nan 0.000 0.432 33 G N -0.281 108.556 108.800 0.062 0.000 2.529 33 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 33 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 33 G C 1.735 176.693 174.900 0.097 0.000 1.177 33 G CA 1.075 46.212 45.100 0.062 0.000 0.773 33 G HN 0.505 nan 8.290 nan 0.000 0.573 34 A N -0.074 122.788 122.820 0.070 0.000 1.978 34 A HA 0.078 4.398 4.320 0.000 0.000 0.220 34 A C 2.378 180.011 177.584 0.081 0.000 1.170 34 A CA 1.707 53.782 52.037 0.063 0.000 0.636 34 A CB -0.336 18.687 19.000 0.039 0.000 0.810 34 A HN 0.422 nan 8.150 nan 0.000 0.448 35 L N -2.142 119.139 121.223 0.097 0.000 2.131 35 L HA -0.009 4.331 4.340 0.000 0.000 0.206 35 L C 2.206 179.145 176.870 0.114 0.000 1.087 35 L CA 1.662 56.557 54.840 0.092 0.000 0.767 35 L CB -0.670 41.439 42.059 0.084 0.000 0.917 35 L HN 0.519 nan 8.230 nan 0.000 0.441 36 Y N 1.426 121.749 120.300 0.038 0.000 2.030 36 Y HA -0.276 4.274 4.550 0.000 0.000 0.272 36 Y C -0.625 175.307 175.900 0.053 0.000 1.185 36 Y CA 2.648 60.774 58.100 0.043 0.000 1.120 36 Y CB -1.710 36.770 38.460 0.032 0.000 0.955 36 Y HN 0.231 nan 8.280 nan 0.000 0.495 37 P HA -0.156 nan 4.420 nan 0.000 0.216 37 P C 1.823 179.098 177.300 -0.042 0.000 1.153 37 P CA 1.342 64.440 63.100 -0.003 0.000 0.844 37 P CB -0.182 31.577 31.700 0.098 0.000 0.787 38 L N -0.112 121.096 121.223 -0.025 0.000 1.990 38 L HA -0.183 4.158 4.340 0.000 0.000 0.213 38 L C 2.281 179.202 176.870 0.086 0.000 1.072 38 L CA 1.944 56.759 54.840 -0.043 0.000 0.755 38 L CB -1.338 40.727 42.059 0.009 0.000 0.889 38 L HN -0.194 nan 8.230 nan 0.000 0.432 39 V N -0.030 119.931 119.914 0.078 0.000 2.231 39 V HA -0.353 3.767 4.120 0.000 0.000 0.248 39 V C 2.703 178.830 176.094 0.056 0.000 1.054 39 V CA 2.135 64.500 62.300 0.108 0.000 1.015 39 V CB -0.775 31.041 31.823 -0.012 0.000 0.638 39 V HN 0.454 nan 8.190 nan 0.000 0.444 40 K N -0.721 119.594 120.400 -0.141 0.000 2.152 40 K HA -0.239 4.081 4.320 0.000 0.000 0.206 40 K C 2.042 178.632 176.600 -0.018 0.000 1.048 40 K CA 1.990 58.199 56.287 -0.130 0.000 0.933 40 K CB -0.748 31.601 32.500 -0.252 0.000 0.721 40 K HN 0.695 nan 8.250 nan 0.000 0.447 41 Y N 0.518 120.726 120.300 -0.153 0.000 2.165 41 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 41 Y C 1.947 177.725 175.900 -0.204 0.000 1.155 41 Y CA 1.645 59.612 58.100 -0.223 0.000 1.164 41 Y CB -0.413 37.823 38.460 -0.373 0.000 0.978 41 Y HN -0.069 nan 8.280 nan 0.000 0.513 42 F N 0.269 120.316 119.950 0.161 0.000 2.456 42 F HA 0.020 4.547 4.527 0.000 0.000 0.298 42 F C 0.761 176.536 175.800 -0.041 0.000 1.104 42 F CA 0.167 58.212 58.000 0.075 0.000 1.435 42 F CB -0.043 39.029 39.000 0.120 0.000 1.078 42 F HN -0.138 nan 8.300 nan 0.000 0.546 43 I N 2.938 123.576 120.570 0.114 0.000 2.505 43 I HA 0.062 4.232 4.170 0.000 0.000 0.287 43 I C -1.914 174.186 176.117 -0.028 0.000 1.104 43 I CA -1.981 59.341 61.300 0.037 0.000 1.387 43 I CB 0.137 38.146 38.000 0.015 0.000 1.404 43 I HN -0.231 nan 8.210 nan 0.000 0.528 44 P HA 0.164 nan 4.420 nan 0.000 0.269 44 P C -2.394 174.872 177.300 -0.057 0.000 1.209 44 P CA -0.989 62.077 63.100 -0.057 0.000 0.776 44 P CB -0.444 31.238 31.700 -0.030 0.000 0.876 45 P HA 0.072 nan 4.420 nan 0.000 0.269 45 P C -0.082 177.197 177.300 -0.035 0.000 1.209 45 P CA 0.004 63.070 63.100 -0.056 0.000 0.776 45 P CB 0.214 31.876 31.700 -0.063 0.000 0.876 46 S N 0.753 116.439 115.700 -0.024 0.000 2.586 46 S HA 0.480 4.950 4.470 0.000 0.000 0.274 46 S C 1.390 175.983 174.600 -0.012 0.000 1.281 46 S CA -0.167 58.025 58.200 -0.013 0.000 1.035 46 S CB 1.116 64.312 63.200 -0.006 0.000 0.962 46 S HN 0.556 nan 8.310 nan 0.000 0.512 47 G N 2.225 111.020 108.800 -0.009 0.000 2.988 47 G HA2 0.126 4.086 3.960 0.000 0.000 0.204 47 G HA3 0.126 4.086 3.960 0.000 0.000 0.204 47 G C 0.671 175.566 174.900 -0.007 0.000 1.378 47 G CA 0.447 45.542 45.100 -0.009 0.000 0.781 47 G HN 1.399 nan 8.290 nan 0.000 0.738 48 G N -0.748 108.050 108.800 -0.003 0.000 2.800 48 G HA2 0.569 4.529 3.960 0.000 0.000 0.340 48 G HA3 0.569 4.529 3.960 0.000 0.000 0.340 48 G C 0.654 175.554 174.900 0.001 0.000 1.089 48 G CA 0.745 45.844 45.100 -0.002 0.000 1.144 48 G HN 0.786 nan 8.290 nan 0.000 0.461 49 A N 2.481 125.300 122.820 -0.001 0.000 2.216 49 A HA 0.150 4.470 4.320 0.000 0.000 0.214 49 A C 2.061 179.647 177.584 0.003 0.000 1.160 49 A CA 1.053 53.091 52.037 0.001 0.000 0.725 49 A CB 0.070 19.070 19.000 -0.000 0.000 0.784 49 A HN 0.498 nan 8.150 nan 0.000 0.472 50 V N -0.748 119.167 119.914 0.002 0.000 2.284 50 V HA 0.167 4.287 4.120 0.000 0.000 0.236 50 V C 1.887 177.983 176.094 0.004 0.000 1.044 50 V CA 1.478 63.780 62.300 0.002 0.000 1.019 50 V CB -1.004 30.820 31.823 0.000 0.000 0.657 50 V HN 0.543 nan 8.190 nan 0.000 0.465 51 G N -1.490 107.313 108.800 0.006 0.000 2.857 51 G HA2 0.494 4.454 3.960 0.000 0.000 0.217 51 G HA3 0.494 4.454 3.960 0.000 0.000 0.217 51 G C 0.668 175.577 174.900 0.015 0.000 1.357 51 G CA 0.268 45.374 45.100 0.010 0.000 1.033 51 G HN 0.473 nan 8.290 nan 0.000 0.571 52 G N -1.824 106.990 108.800 0.023 0.000 2.944 52 G HA2 0.478 4.438 3.960 0.000 0.000 0.220 52 G HA3 0.478 4.438 3.960 0.000 0.000 0.220 52 G C 0.468 175.388 174.900 0.034 0.000 1.100 52 G CA 0.718 45.836 45.100 0.030 0.000 0.780 52 G HN 1.056 nan 8.290 nan 0.000 0.539 53 G N 0.315 109.134 108.800 0.033 0.000 2.732 53 G HA2 0.515 4.475 3.960 0.000 0.000 0.295 53 G HA3 0.515 4.475 3.960 0.000 0.000 0.295 53 G C -0.279 174.630 174.900 0.016 0.000 1.456 53 G CA 0.199 45.318 45.100 0.031 0.000 1.050 53 G HN 0.363 nan 8.290 nan 0.000 0.525 54 T N -1.007 113.549 114.554 0.003 0.000 2.893 54 T HA 0.698 5.048 4.350 0.000 0.000 0.279 54 T C 0.693 175.384 174.700 -0.016 0.000 0.991 54 T CA -0.427 61.669 62.100 -0.007 0.000 0.950 54 T CB 1.311 70.172 68.868 -0.012 0.000 1.223 54 T HN 0.341 nan 8.240 nan 0.000 0.585 55 T N 1.321 115.861 114.554 -0.023 0.000 2.813 55 T HA 0.554 4.905 4.350 0.000 0.000 0.297 55 T C 0.512 175.183 174.700 -0.049 0.000 1.036 55 T CA -0.147 61.932 62.100 -0.036 0.000 1.044 55 T CB 0.315 69.162 68.868 -0.034 0.000 0.993 55 T HN 0.958 nan 8.240 nan 0.000 0.535 56 A N 1.871 124.649 122.820 -0.070 0.000 2.271 56 A HA 0.723 5.043 4.320 0.000 0.000 0.288 56 A C -0.161 177.376 177.584 -0.079 0.000 1.094 56 A CA -0.474 51.510 52.037 -0.088 0.000 0.828 56 A CB 0.467 19.388 19.000 -0.131 0.000 1.091 56 A HN 0.714 nan 8.150 nan 0.000 0.493 57 K N 0.006 120.360 120.400 -0.077 0.000 2.482 57 K HA 0.464 4.784 4.320 0.000 0.000 0.257 57 K C -0.819 175.748 176.600 -0.055 0.000 0.969 57 K CA -0.625 55.628 56.287 -0.056 0.000 0.842 57 K CB 1.578 34.054 32.500 -0.040 0.000 1.359 57 K HN 0.786 nan 8.250 nan 0.000 0.441 58 D N 0.069 120.451 120.400 -0.030 0.000 2.541 58 D HA 0.186 4.826 4.640 0.000 0.000 0.276 58 D C 1.003 177.307 176.300 0.007 0.000 1.190 58 D CA -0.468 53.529 54.000 -0.006 0.000 1.095 58 D CB 0.124 40.938 40.800 0.024 0.000 1.173 58 D HN 0.329 nan 8.370 nan 0.000 0.604 59 K N -0.404 120.016 120.400 0.033 0.000 2.005 59 K HA -0.202 4.118 4.320 0.000 0.000 0.229 59 K C 1.735 178.343 176.600 0.013 0.000 1.050 59 K CA 2.221 58.524 56.287 0.028 0.000 0.994 59 K CB -1.043 31.482 32.500 0.043 0.000 0.736 59 K HN 0.487 nan 8.250 nan 0.000 0.448 60 L N -0.112 121.120 121.223 0.014 0.000 2.650 60 L HA 0.164 4.504 4.340 0.000 0.000 0.235 60 L C 1.013 177.883 176.870 0.000 0.000 1.149 60 L CA 0.256 55.101 54.840 0.007 0.000 0.887 60 L CB -0.748 41.317 42.059 0.010 0.000 1.021 60 L HN 0.710 nan 8.230 nan 0.000 0.441 61 G N 0.445 109.242 108.800 -0.005 0.000 2.273 61 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 61 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 61 G C 0.587 175.480 174.900 -0.013 0.000 1.047 61 G CA 0.442 45.534 45.100 -0.013 0.000 0.869 61 G HN 0.411 nan 8.290 nan 0.000 0.502 62 N N 0.443 119.137 118.700 -0.009 0.000 2.129 62 N HA 0.106 4.846 4.740 0.000 0.000 0.224 62 N C 0.476 175.977 175.510 -0.016 0.000 1.039 62 N CA 0.465 53.510 53.050 -0.008 0.000 1.101 62 N CB 0.067 38.555 38.487 0.000 0.000 1.401 62 N HN 0.427 nan 8.380 nan 0.000 0.582 63 N N -0.053 118.637 118.700 -0.015 0.000 2.537 63 N HA 0.144 4.884 4.740 0.000 0.000 0.281 63 N C -1.529 173.965 175.510 -0.027 0.000 1.097 63 N CA -0.239 52.795 53.050 -0.025 0.000 0.964 63 N CB 2.767 41.243 38.487 -0.019 0.000 1.588 63 N HN -0.108 nan 8.380 nan 0.000 0.511 64 V N 2.715 122.597 119.914 -0.053 0.000 2.326 64 V HA 0.106 4.226 4.120 0.000 0.000 0.249 64 V C 0.946 177.008 176.094 -0.052 0.000 1.114 64 V CA -0.288 61.973 62.300 -0.065 0.000 1.028 64 V CB -0.430 31.300 31.823 -0.155 0.000 1.170 64 V HN 0.358 nan 8.190 nan 0.000 0.494 65 K N 2.497 122.894 120.400 -0.005 0.000 2.484 65 K HA 0.040 4.360 4.320 0.000 0.000 0.280 65 K C 1.122 177.738 176.600 0.026 0.000 1.013 65 K CA -0.034 56.258 56.287 0.009 0.000 1.029 65 K CB 1.293 33.810 32.500 0.028 0.000 0.902 65 K HN 0.455 nan 8.250 nan 0.000 0.481 66 V N 3.161 123.080 119.914 0.008 0.000 2.358 66 V HA -0.251 3.869 4.120 0.000 0.000 0.246 66 V C 1.890 178.035 176.094 0.085 0.000 1.047 66 V CA 2.582 64.893 62.300 0.019 0.000 1.035 66 V CB -0.103 31.717 31.823 -0.005 0.000 0.658 66 V HN 0.958 nan 8.190 nan 0.000 0.452 67 S N -0.769 114.971 115.700 0.066 0.000 2.461 67 S HA -0.134 4.336 4.470 0.000 0.000 0.228 67 S C 1.960 176.609 174.600 0.082 0.000 1.005 67 S CA 1.154 59.395 58.200 0.068 0.000 0.942 67 S CB -0.335 62.890 63.200 0.042 0.000 0.776 67 S HN 0.692 nan 8.310 nan 0.000 0.514 68 K N 0.287 120.743 120.400 0.094 0.000 2.228 68 K HA 0.059 4.379 4.320 0.000 0.000 0.202 68 K C 1.700 178.383 176.600 0.139 0.000 1.051 68 K CA 0.571 56.918 56.287 0.099 0.000 0.960 68 K CB -0.219 32.337 32.500 0.093 0.000 0.743 68 K HN 0.363 nan 8.250 nan 0.000 0.458 69 F N 1.347 121.300 119.950 0.005 0.000 2.053 69 F HA -0.067 4.460 4.527 0.000 0.000 0.292 69 F C 1.676 177.489 175.800 0.023 0.000 1.125 69 F CA 1.222 59.211 58.000 -0.019 0.000 1.193 69 F CB -0.248 38.694 39.000 -0.097 0.000 0.996 69 F HN -0.109 nan 8.300 nan 0.000 0.470 70 L N 0.354 121.707 121.223 0.217 0.000 1.990 70 L HA -0.278 4.062 4.340 0.000 0.000 0.213 70 L C 2.381 179.255 176.870 0.007 0.000 1.072 70 L CA 2.044 56.943 54.840 0.098 0.000 0.755 70 L CB -0.904 41.224 42.059 0.116 0.000 0.889 70 L HN 0.228 nan 8.230 nan 0.000 0.432 71 E N -1.225 118.991 120.200 0.027 0.000 2.160 71 E HA -0.130 4.221 4.350 0.000 0.000 0.195 71 E C 0.547 177.139 176.600 -0.015 0.000 0.991 71 E CA 0.902 57.307 56.400 0.010 0.000 0.810 71 E CB 0.085 29.799 29.700 0.023 0.000 0.742 71 E HN 0.167 nan 8.360 nan 0.000 0.466 72 S N -0.769 114.913 115.700 -0.029 0.000 2.333 72 S HA 0.132 4.602 4.470 0.000 0.000 0.250 72 S C -1.651 172.921 174.600 -0.046 0.000 0.959 72 S CA -0.567 57.605 58.200 -0.047 0.000 1.037 72 S CB 0.477 63.659 63.200 -0.030 0.000 1.215 72 S HN 0.300 nan 8.310 nan 0.000 0.410 73 H N 4.145 123.066 119.070 -0.249 0.000 3.700 73 H HA 0.152 4.708 4.556 0.000 0.000 0.401 73 H C -1.013 174.137 175.328 -0.296 0.000 1.465 73 H CA -0.112 55.749 56.048 -0.311 0.000 1.454 73 H CB -0.377 29.049 29.762 -0.559 0.000 2.669 73 H HN 0.784 nan 8.280 nan 0.000 0.676 74 N N -0.424 118.199 118.700 -0.128 0.000 4.287 74 N HA -0.132 4.608 4.740 0.000 0.000 0.330 74 N C 0.082 175.560 175.510 -0.053 0.000 2.095 74 N CA 0.891 53.903 53.050 -0.063 0.000 2.979 74 N CB -0.357 38.131 38.487 0.001 0.000 0.324 74 N HN 0.598 nan 8.380 nan 0.000 0.781 75 A N 1.179 123.987 122.820 -0.019 0.000 2.262 75 A HA 0.697 5.017 4.320 0.000 0.000 0.273 75 A C 1.464 179.059 177.584 0.019 0.000 1.202 75 A CA 0.389 52.422 52.037 -0.006 0.000 0.811 75 A CB -0.578 18.424 19.000 0.004 0.000 1.159 75 A HN 2.006 nan 8.150 nan 0.000 0.505 76 G N 1.265 110.081 108.800 0.027 0.000 2.385 76 G HA2 -0.195 3.766 3.960 0.000 0.000 0.284 76 G HA3 -0.195 3.766 3.960 0.000 0.000 0.284 76 G C -0.070 174.836 174.900 0.009 0.000 0.899 76 G CA 0.802 45.925 45.100 0.039 0.000 1.204 76 G HN 1.332 nan 8.290 nan 0.000 0.486 77 D N -0.446 119.950 120.400 -0.006 0.000 6.160 77 D HA -0.163 4.477 4.640 0.000 0.000 0.233 77 D C 0.635 176.933 176.300 -0.005 0.000 1.525 77 D CA 0.862 54.865 54.000 0.004 0.000 0.966 77 D CB -0.133 40.703 40.800 0.060 0.000 1.453 77 D HN 0.611 nan 8.370 nan 0.000 0.842 78 R N 1.701 122.203 120.500 0.002 0.000 2.639 78 R HA 0.330 4.670 4.340 0.000 0.000 0.273 78 R C -0.892 175.557 176.300 0.247 0.000 1.732 78 R CA -0.636 55.455 56.100 -0.015 0.000 1.586 78 R CB 1.285 31.293 30.300 -0.488 0.000 1.263 78 R HN 0.139 nan 8.270 nan 0.000 0.615 79 V N 2.383 122.481 119.914 0.306 0.000 2.713 79 V HA 0.423 4.543 4.120 0.000 0.000 0.307 79 V C 0.555 176.743 176.094 0.157 0.000 1.052 79 V CA -0.952 61.527 62.300 0.298 0.000 0.967 79 V CB 2.299 34.333 31.823 0.352 0.000 1.019 79 V HN 0.473 nan 8.190 nan 0.000 0.459 80 L N 3.053 124.266 121.223 -0.018 0.000 2.290 80 L HA 0.497 4.837 4.340 0.000 0.000 0.284 80 L C -0.525 176.276 176.870 -0.115 0.000 1.078 80 L CA -0.092 54.599 54.840 -0.248 0.000 0.815 80 L CB 1.462 43.333 42.059 -0.313 0.000 1.162 80 L HN 0.403 nan 8.230 nan 0.000 0.435 81 V N 3.127 122.948 119.914 -0.156 0.000 2.864 81 V HA 0.214 4.334 4.120 0.000 0.000 0.314 81 V C -0.182 175.839 176.094 -0.123 0.000 1.073 81 V CA -0.719 61.505 62.300 -0.127 0.000 0.956 81 V CB 2.108 33.836 31.823 -0.159 0.000 1.023 81 V HN 0.706 nan 8.190 nan 0.000 0.435 82 Q N 1.639 121.382 119.800 -0.095 0.000 2.553 82 Q HA 0.462 4.802 4.340 0.000 0.000 0.221 82 Q C 0.364 176.317 176.000 -0.079 0.000 1.219 82 Q CA 0.030 55.785 55.803 -0.080 0.000 0.955 82 Q CB 0.360 29.064 28.738 -0.057 0.000 1.399 82 Q HN 0.981 nan 8.270 nan 0.000 0.551 83 G N 2.085 110.832 108.800 -0.089 0.000 2.695 83 G HA2 0.302 4.263 3.960 0.000 0.000 0.213 83 G HA3 0.302 4.263 3.960 0.000 0.000 0.213 83 G C -0.366 174.495 174.900 -0.066 0.000 1.406 83 G CA -0.918 44.133 45.100 -0.083 0.000 1.049 83 G HN 0.594 nan 8.290 nan 0.000 0.573 84 L N 0.196 121.380 121.223 -0.065 0.000 2.667 84 L HA -0.114 4.226 4.340 0.000 0.000 0.296 84 L C 1.099 177.942 176.870 -0.046 0.000 1.252 84 L CA 0.814 55.624 54.840 -0.050 0.000 0.891 84 L CB 0.065 42.089 42.059 -0.058 0.000 1.141 84 L HN 0.753 nan 8.230 nan 0.000 0.501 85 K N 2.079 122.461 120.400 -0.030 0.000 3.013 85 K HA -0.293 4.027 4.320 0.000 0.000 0.275 85 K C 1.044 177.629 176.600 -0.026 0.000 1.086 85 K CA 0.589 56.862 56.287 -0.022 0.000 0.814 85 K CB -1.636 30.854 32.500 -0.017 0.000 1.212 85 K HN 1.157 nan 8.250 nan 0.000 0.468 86 G N 0.321 109.100 108.800 -0.035 0.000 2.179 86 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 86 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 86 G C -0.260 174.613 174.900 -0.045 0.000 0.977 86 G CA 0.334 45.412 45.100 -0.036 0.000 0.641 86 G HN 0.412 nan 8.290 nan 0.000 0.533 87 D N 2.411 122.780 120.400 -0.052 0.000 2.450 87 D HA 0.365 5.006 4.640 0.000 0.000 0.247 87 D C -1.802 174.446 176.300 -0.087 0.000 1.162 87 D CA -0.792 53.170 54.000 -0.063 0.000 0.879 87 D CB 1.038 41.796 40.800 -0.071 0.000 1.163 87 D HN 0.221 nan 8.370 nan 0.000 0.472 88 P HA 0.034 nan 4.420 nan 0.000 0.266 88 P C -0.631 176.559 177.300 -0.183 0.000 1.215 88 P CA -0.126 62.890 63.100 -0.141 0.000 0.763 88 P CB 0.446 32.059 31.700 -0.146 0.000 0.806 89 T N 3.913 118.354 114.554 -0.189 0.000 2.812 89 T HA 0.289 4.639 4.350 0.000 0.000 0.282 89 T C -0.177 174.421 174.700 -0.170 0.000 0.990 89 T CA -0.303 61.695 62.100 -0.169 0.000 0.960 89 T CB 0.274 69.058 68.868 -0.139 0.000 0.948 89 T HN 0.147 nan 8.240 nan 0.000 0.438 90 Y N 2.579 122.831 120.300 -0.080 0.000 2.702 90 Y HA 0.155 4.705 4.550 0.000 0.000 0.336 90 Y C 0.725 176.556 175.900 -0.116 0.000 1.235 90 Y CA -0.243 57.822 58.100 -0.059 0.000 1.492 90 Y CB 0.355 38.801 38.460 -0.022 0.000 1.308 90 Y HN 0.361 nan 8.280 nan 0.000 0.589 91 I N 4.542 125.152 120.570 0.066 0.000 2.406 91 I HA 0.306 4.476 4.170 0.000 0.000 0.290 91 I C -0.153 175.969 176.117 0.008 0.000 0.999 91 I CA -0.692 60.584 61.300 -0.042 0.000 1.124 91 I CB 0.923 38.818 38.000 -0.175 0.000 1.289 91 I HN 0.332 nan 8.210 nan 0.000 0.441 99 I N 0.718 121.291 120.570 0.005 0.000 4.393 99 I HA 0.688 4.858 4.170 0.000 0.000 0.229 99 I C 0.580 176.669 176.117 -0.046 0.000 1.468 99 I CA -0.959 60.333 61.300 -0.012 0.000 1.183 99 I CB 0.822 38.804 38.000 -0.030 0.000 1.583 99 I HN 0.732 nan 8.210 nan 0.000 0.614 100 R N 0.383 120.824 120.500 -0.098 0.000 2.803 100 R HA 0.257 4.597 4.340 0.000 0.000 0.276 100 R C 0.048 176.275 176.300 -0.122 0.000 0.978 100 R CA -0.654 55.352 56.100 -0.155 0.000 0.939 100 R CB 1.337 31.433 30.300 -0.341 0.000 1.179 100 R HN 0.509 nan 8.270 nan 0.000 0.472 101 D N 1.003 121.390 120.400 -0.022 0.000 2.103 101 D HA -0.157 4.483 4.640 0.000 0.000 0.190 101 D C 0.447 176.830 176.300 0.138 0.000 0.997 101 D CA 1.873 55.953 54.000 0.133 0.000 0.833 101 D CB -0.253 40.725 40.800 0.298 0.000 0.961 101 D HN 0.446 nan 8.370 nan 0.000 0.447 102 Y N -0.845 119.446 120.300 -0.014 0.000 2.419 102 Y HA 0.686 5.236 4.550 0.000 0.000 0.328 102 Y C 0.628 176.439 175.900 -0.147 0.000 1.162 102 Y CA -1.509 56.513 58.100 -0.131 0.000 1.174 102 Y CB 1.087 39.368 38.460 -0.297 0.000 1.228 102 Y HN -0.106 nan 8.280 nan 0.000 0.473 103 G N 1.947 110.676 108.800 -0.118 0.000 2.437 103 G HA2 0.584 4.544 3.960 0.000 0.000 0.319 103 G HA3 0.584 4.544 3.960 0.000 0.000 0.319 103 G C -1.238 173.596 174.900 -0.109 0.000 1.158 103 G CA -1.085 43.923 45.100 -0.153 0.000 0.899 103 G HN 0.747 nan 8.290 nan 0.000 0.502 104 I N 1.395 121.913 120.570 -0.087 0.000 2.354 104 I HA 0.115 4.285 4.170 0.000 0.000 0.286 104 I C -0.220 175.831 176.117 -0.111 0.000 1.007 104 I CA -0.874 60.363 61.300 -0.106 0.000 1.167 104 I CB 1.580 39.514 38.000 -0.112 0.000 1.320 104 I HN 0.323 nan 8.210 nan 0.000 0.458 105 N N 4.503 123.078 118.700 -0.207 0.000 2.411 105 N HA 0.073 4.814 4.740 0.000 0.000 0.261 105 N C 0.629 176.051 175.510 -0.146 0.000 1.248 105 N CA 0.333 53.272 53.050 -0.184 0.000 0.885 105 N CB 1.217 39.560 38.487 -0.238 0.000 1.062 105 N HN 0.728 nan 8.380 nan 0.000 0.471 106 A N 3.201 125.974 122.820 -0.078 0.000 2.379 106 A HA 0.183 4.503 4.320 0.000 0.000 0.236 106 A C -0.089 177.477 177.584 -0.031 0.000 1.272 106 A CA -0.314 51.725 52.037 0.003 0.000 0.886 106 A CB -0.024 18.999 19.000 0.037 0.000 0.962 106 A HN 0.416 nan 8.150 nan 0.000 0.504 107 V N 1.876 121.758 119.914 -0.054 0.000 2.389 107 V HA 0.137 4.257 4.120 0.000 0.000 0.264 107 V C 0.939 177.028 176.094 -0.009 0.000 1.049 107 V CA -1.161 61.133 62.300 -0.011 0.000 0.932 107 V CB -0.485 31.343 31.823 0.009 0.000 1.011 107 V HN 0.588 nan 8.190 nan 0.000 0.475 108 c N 3.054 121.673 118.600 0.032 0.000 2.679 108 c HA 0.186 4.756 4.570 0.000 0.000 0.417 108 c C 1.799 175.968 174.090 0.131 0.000 1.302 108 c CA 0.040 56.431 56.329 0.103 0.000 1.973 108 c CB -0.301 42.363 42.510 0.258 0.000 2.715 108 c HN 0.870 nan 8.230 nan 0.000 0.628 109 T N 0.845 115.492 114.554 0.154 0.000 3.227 109 T HA -0.071 4.279 4.350 0.000 0.000 0.257 109 T C 1.508 176.220 174.700 0.020 0.000 1.162 109 T CA 1.321 63.418 62.100 -0.005 0.000 1.051 109 T CB -0.775 67.998 68.868 -0.159 0.000 0.953 109 T HN 0.907 nan 8.240 nan 0.000 0.535 110 H N 0.218 119.292 119.070 0.007 0.000 2.337 110 H HA 0.261 4.817 4.556 0.000 0.000 0.311 110 H C 1.447 176.761 175.328 -0.023 0.000 1.054 110 H CA 0.895 56.930 56.048 -0.021 0.000 1.385 110 H CB 0.234 29.998 29.762 0.003 0.000 1.437 110 H HN 0.286 nan 8.280 nan 0.000 0.553 111 L N -1.223 119.988 121.223 -0.020 0.000 3.467 111 L HA 0.224 4.564 4.340 0.000 0.000 0.315 111 L C 0.408 177.295 176.870 0.028 0.000 1.184 111 L CA 0.543 55.344 54.840 -0.066 0.000 1.124 111 L CB 1.849 43.883 42.059 -0.042 0.000 1.585 111 L HN 0.547 nan 8.230 nan 0.000 0.617 112 G N 1.094 109.938 108.800 0.073 0.000 2.467 112 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 112 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 112 G C -0.263 174.680 174.900 0.072 0.000 1.127 112 G CA -0.202 44.935 45.100 0.062 0.000 0.924 112 G HN 0.203 nan 8.290 nan 0.000 0.499 113 c N 0.313 118.973 118.600 0.100 0.000 2.341 113 c HA 0.653 5.224 4.570 0.000 0.000 0.338 113 c C 1.275 175.415 174.090 0.084 0.000 1.257 113 c CA -1.016 55.368 56.329 0.092 0.000 1.883 113 c CB 1.118 43.696 42.510 0.113 0.000 2.334 113 c HN 0.636 nan 8.230 nan 0.000 0.524 114 V N 3.890 123.845 119.914 0.067 0.000 2.584 114 V HA 0.025 4.145 4.120 0.000 0.000 0.303 114 V C 0.351 176.532 176.094 0.145 0.000 1.035 114 V CA 0.457 62.803 62.300 0.078 0.000 1.172 114 V CB 0.110 31.962 31.823 0.048 0.000 0.896 114 V HN 0.685 nan 8.190 nan 0.000 0.486 115 V N 8.386 128.422 119.914 0.204 0.000 2.364 115 V HA 0.283 4.403 4.120 0.000 0.000 0.272 115 V C -1.940 174.428 176.094 0.456 0.000 1.036 115 V CA -1.679 60.787 62.300 0.277 0.000 0.880 115 V CB 1.079 33.014 31.823 0.186 0.000 0.991 115 V HN 0.774 nan 8.190 nan 0.000 0.460 116 P HA 0.054 nan 4.420 nan 0.000 0.274 116 P C -0.581 176.873 177.300 0.258 0.000 1.237 116 P CA -0.444 62.867 63.100 0.353 0.000 0.793 116 P CB 0.716 32.531 31.700 0.191 0.000 0.977 117 W N 3.596 124.833 121.300 -0.104 0.000 2.361 117 W HA 0.313 4.973 4.660 0.000 0.000 0.309 117 W C -1.006 175.330 176.519 -0.305 0.000 1.122 117 W CA -0.581 56.466 57.345 -0.497 0.000 1.208 117 W CB 0.689 29.774 29.460 -0.625 0.000 1.246 117 W HN 0.387 nan 8.180 nan 0.000 0.490 118 N N 4.641 122.630 118.700 -1.185 0.000 2.589 118 N HA 0.306 5.047 4.740 0.000 0.000 0.232 118 N C 0.956 175.610 175.510 -1.427 0.000 1.015 118 N CA 0.065 52.508 53.050 -1.012 0.000 0.931 118 N CB 1.067 39.206 38.487 -0.580 0.000 1.150 118 N HN 0.541 nan 8.380 nan 0.000 0.512 119 A N 2.904 125.062 122.820 -1.103 0.000 2.024 119 A HA -0.131 4.189 4.320 0.000 0.000 0.220 119 A C 2.010 179.369 177.584 -0.375 0.000 1.164 119 A CA 1.763 53.439 52.037 -0.603 0.000 0.643 119 A CB -0.339 18.578 19.000 -0.139 0.000 0.806 119 A HN 0.702 nan 8.150 nan 0.000 0.451 120 A N -1.144 121.463 122.820 -0.355 0.000 2.081 120 A HA 0.118 4.438 4.320 0.000 0.000 0.214 120 A C 1.667 179.124 177.584 -0.212 0.000 1.158 120 A CA 1.192 53.099 52.037 -0.218 0.000 0.724 120 A CB -0.053 18.846 19.000 -0.168 0.000 0.826 120 A HN 0.565 nan 8.150 nan 0.000 0.463 121 E N -1.865 118.152 120.200 -0.305 0.000 2.572 121 E HA 0.070 4.420 4.350 0.000 0.000 0.220 121 E C -0.117 176.329 176.600 -0.256 0.000 0.945 121 E CA 0.013 56.275 56.400 -0.231 0.000 1.070 121 E CB 0.472 30.054 29.700 -0.196 0.000 1.090 121 E HN 0.428 nan 8.360 nan 0.000 0.506 122 N N 0.582 119.005 118.700 -0.461 0.000 2.951 122 N HA -0.153 4.587 4.740 0.000 0.000 0.213 122 N C -0.428 174.881 175.510 -0.334 0.000 0.877 122 N CA 1.460 54.287 53.050 -0.371 0.000 1.042 122 N CB -0.845 37.628 38.487 -0.024 0.000 1.005 122 N HN 0.165 nan 8.380 nan 0.000 0.604 123 K N -0.100 120.110 120.400 -0.317 0.000 2.090 123 K HA 0.492 4.813 4.320 0.000 0.000 0.249 123 K C -0.136 176.357 176.600 -0.180 0.000 0.995 123 K CA -0.431 55.823 56.287 -0.056 0.000 0.914 123 K CB 0.661 33.175 32.500 0.024 0.000 1.057 123 K HN -0.129 nan 8.250 nan 0.000 0.462 124 F N 1.082 121.137 119.950 0.176 0.000 2.379 124 F HA 0.307 4.834 4.527 0.000 0.000 0.332 124 F C 0.040 175.953 175.800 0.189 0.000 1.096 124 F CA -0.516 57.601 58.000 0.194 0.000 1.105 124 F CB 1.211 40.355 39.000 0.240 0.000 1.189 124 F HN 0.154 nan 8.300 nan 0.000 0.515 125 K N 1.824 122.398 120.400 0.290 0.000 2.502 125 K HA 0.331 4.651 4.320 0.000 0.000 0.254 125 K C -1.345 175.393 176.600 0.230 0.000 0.947 125 K CA -0.300 56.116 56.287 0.215 0.000 0.834 125 K CB 1.683 34.235 32.500 0.087 0.000 1.112 125 K HN 0.650 nan 8.250 nan 0.000 0.427 126 c N 6.410 125.170 118.600 0.266 0.000 2.416 126 c HA 0.260 4.831 4.570 0.000 0.000 0.355 126 c C -0.953 173.213 174.090 0.127 0.000 1.211 126 c CA -1.763 54.696 56.329 0.216 0.000 1.699 126 c CB -0.175 42.499 42.510 0.272 0.000 2.310 126 c HN 0.717 nan 8.230 nan 0.000 0.539 127 P HA -0.008 nan 4.420 nan 0.000 0.230 127 P C 1.433 178.714 177.300 -0.031 0.000 1.158 127 P CA 0.972 64.089 63.100 0.028 0.000 0.769 127 P CB -0.108 31.607 31.700 0.025 0.000 0.807 128 c N -1.066 117.523 118.600 -0.019 0.000 2.429 128 c HA -0.077 4.494 4.570 0.000 0.000 0.277 128 c C 1.694 175.454 174.090 -0.550 0.000 1.262 128 c CA 1.187 57.406 56.329 -0.182 0.000 1.733 128 c CB -1.915 40.618 42.510 0.039 0.000 2.010 128 c HN 0.398 nan 8.230 nan 0.000 0.483 129 H N -2.044 117.032 119.070 0.010 0.000 2.985 129 H HA 0.338 4.894 4.556 0.000 0.000 0.246 129 H C 0.987 176.270 175.328 -0.076 0.000 1.181 129 H CA 0.483 56.498 56.048 -0.055 0.000 0.972 129 H CB -0.210 29.459 29.762 -0.155 0.000 2.016 129 H HN 0.310 nan 8.280 nan 0.000 0.672 130 G N 2.010 110.825 108.800 0.024 0.000 2.367 130 G HA2 -0.253 3.707 3.960 0.000 0.000 0.295 130 G HA3 -0.253 3.707 3.960 0.000 0.000 0.295 130 G C -0.001 174.897 174.900 -0.004 0.000 1.019 130 G CA 0.533 45.640 45.100 0.012 0.000 1.224 130 G HN 0.566 nan 8.290 nan 0.000 0.510 131 S N -0.578 115.133 115.700 0.018 0.000 2.568 131 S HA 0.895 5.365 4.470 0.000 0.000 0.302 131 S C -0.446 174.168 174.600 0.023 0.000 1.082 131 S CA -0.307 57.869 58.200 -0.040 0.000 1.009 131 S CB 2.443 65.589 63.200 -0.090 0.000 1.069 131 S HN 1.162 nan 8.310 nan 0.000 0.500 132 Q N 0.222 119.950 119.800 -0.120 0.000 2.416 132 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 132 Q C -1.870 174.054 176.000 -0.127 0.000 1.067 132 Q CA -0.973 54.864 55.803 0.058 0.000 0.809 132 Q CB 1.124 29.913 28.738 0.084 0.000 1.418 132 Q HN 0.708 nan 8.270 nan 0.000 0.411 133 Y N -0.389 120.041 120.300 0.217 0.000 2.693 133 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 133 Y C -0.177 175.937 175.900 0.355 0.000 1.092 133 Y CA -1.145 57.088 58.100 0.222 0.000 1.131 133 Y CB 0.763 39.280 38.460 0.095 0.000 1.318 133 Y HN 0.608 nan 8.280 nan 0.000 0.510 134 D N -0.292 120.400 120.400 0.487 0.000 2.475 134 D HA 0.182 4.822 4.640 0.000 0.000 0.286 134 D C 0.531 177.183 176.300 0.586 0.000 1.205 134 D CA -0.164 54.085 54.000 0.415 0.000 1.092 134 D CB 0.286 41.245 40.800 0.265 0.000 1.147 134 D HN 0.521 nan 8.370 nan 0.000 0.575 135 E N -1.049 119.402 120.200 0.419 0.000 2.481 135 E HA 0.018 4.368 4.350 0.000 0.000 0.195 135 E C 1.183 177.978 176.600 0.324 0.000 1.047 135 E CA 0.556 57.188 56.400 0.388 0.000 0.867 135 E CB -0.064 29.794 29.700 0.262 0.000 0.858 135 E HN 0.456 nan 8.360 nan 0.000 0.513 136 T N -5.200 109.532 114.554 0.298 0.000 3.010 136 T HA 0.451 4.801 4.350 0.000 0.000 0.257 136 T C 1.545 176.318 174.700 0.122 0.000 1.020 136 T CA 0.300 62.529 62.100 0.215 0.000 0.938 136 T CB 0.876 69.824 68.868 0.133 0.000 1.049 136 T HN 0.171 nan 8.240 nan 0.000 0.522 137 G N 1.984 110.839 108.800 0.090 0.000 2.475 137 G HA2 -0.243 3.717 3.960 0.000 0.000 0.209 137 G HA3 -0.243 3.717 3.960 0.000 0.000 0.209 137 G C 0.050 175.058 174.900 0.181 0.000 1.127 137 G CA -0.078 44.998 45.100 -0.040 0.000 0.681 137 G HN 0.759 nan 8.290 nan 0.000 0.517 138 K N 1.747 122.265 120.400 0.197 0.000 2.550 138 K HA 0.331 4.651 4.320 0.000 0.000 0.280 138 K C 1.057 177.790 176.600 0.220 0.000 0.987 138 K CA 0.387 56.806 56.287 0.219 0.000 1.048 138 K CB 0.457 33.051 32.500 0.158 0.000 0.879 138 K HN 0.928 nan 8.250 nan 0.000 0.491 139 V N 2.949 122.923 119.914 0.101 0.000 2.732 139 V HA 0.242 4.362 4.120 0.000 0.000 0.297 139 V C 0.755 176.785 176.094 -0.106 0.000 1.060 139 V CA -0.257 61.926 62.300 -0.195 0.000 1.038 139 V CB 1.271 32.837 31.823 -0.428 0.000 1.003 139 V HN 0.952 nan 8.190 nan 0.000 0.481 140 I N 1.351 121.842 120.570 -0.131 0.000 4.327 140 I HA 0.444 4.614 4.170 0.000 0.000 0.331 140 I C 0.918 176.983 176.117 -0.087 0.000 1.348 140 I CA 0.133 61.396 61.300 -0.062 0.000 1.152 140 I CB 0.121 38.120 38.000 -0.001 0.000 1.151 140 I HN 0.933 nan 8.210 nan 0.000 0.410 141 R N -0.738 119.670 120.500 -0.153 0.000 4.091 141 R HA 0.429 4.769 4.340 0.000 0.000 0.252 141 R C -0.425 175.775 176.300 -0.168 0.000 0.962 141 R CA -0.127 55.897 56.100 -0.127 0.000 0.763 141 R CB 0.170 30.424 30.300 -0.077 0.000 1.819 141 R HN 0.156 nan 8.270 nan 0.000 0.382 142 G N 0.583 109.312 108.800 -0.119 0.000 2.806 142 G HA2 -0.202 3.759 3.960 0.000 0.000 0.236 142 G HA3 -0.202 3.759 3.960 0.000 0.000 0.236 142 G C -1.915 172.897 174.900 -0.147 0.000 1.387 142 G CA 0.016 45.043 45.100 -0.122 0.000 0.884 142 G HN 0.448 nan 8.290 nan 0.000 0.560 143 P HA 0.341 nan 4.420 nan 0.000 0.251 143 P C 0.830 178.049 177.300 -0.134 0.000 1.223 143 P CA 1.085 64.047 63.100 -0.231 0.000 0.796 143 P CB 0.077 31.480 31.700 -0.495 0.000 1.068 144 A N 3.087 125.832 122.820 -0.124 0.000 2.505 144 A HA 0.241 4.561 4.320 0.000 0.000 0.271 144 A C -1.634 175.906 177.584 -0.074 0.000 1.112 144 A CA -0.664 51.364 52.037 -0.015 0.000 0.781 144 A CB -0.568 18.439 19.000 0.010 0.000 1.059 144 A HN 0.111 nan 8.150 nan 0.000 0.508 145 P HA 0.447 nan 4.420 nan 0.000 0.241 145 P C -0.839 176.387 177.300 -0.124 0.000 1.783 145 P CA -0.082 62.971 63.100 -0.079 0.000 1.052 145 P CB -0.073 31.591 31.700 -0.060 0.000 1.594 146 L N -1.258 119.887 121.223 -0.129 0.000 3.189 146 L HA 0.180 4.520 4.340 0.000 0.000 0.244 146 L C -0.721 176.138 176.870 -0.019 0.000 0.980 146 L CA -0.198 54.530 54.840 -0.186 0.000 1.035 146 L CB 1.298 43.036 42.059 -0.535 0.000 1.625 146 L HN -0.271 nan 8.230 nan 0.000 0.447 147 S N 3.132 118.932 115.700 0.167 0.000 2.585 147 S HA 0.586 5.056 4.470 0.000 0.000 0.273 147 S C 0.151 175.007 174.600 0.428 0.000 1.339 147 S CA -0.569 57.856 58.200 0.375 0.000 1.028 147 S CB 0.373 63.801 63.200 0.379 0.000 0.906 147 S HN 0.535 nan 8.310 nan 0.000 0.528 148 L N 1.850 123.214 121.223 0.236 0.000 2.536 148 L HA 0.050 4.390 4.340 0.000 0.000 0.294 148 L C 0.958 177.783 176.870 -0.075 0.000 1.257 148 L CA -0.367 54.450 54.840 -0.040 0.000 0.850 148 L CB -0.124 41.702 42.059 -0.388 0.000 1.105 148 L HN 0.743 nan 8.230 nan 0.000 0.517 149 A N 4.017 126.655 122.820 -0.303 0.000 2.313 149 A HA 0.729 5.049 4.320 0.000 0.000 0.261 149 A C -0.381 176.707 177.584 -0.828 0.000 1.090 149 A CA -0.362 51.080 52.037 -0.993 0.000 0.807 149 A CB 0.472 18.866 19.000 -1.010 0.000 1.055 149 A HN 0.600 nan 8.150 nan 0.000 0.492 150 L N -0.560 120.030 121.223 -1.055 0.000 2.333 150 L HA 0.760 5.100 4.340 0.000 0.000 0.263 150 L C -0.419 176.085 176.870 -0.611 0.000 1.014 150 L CA -0.749 53.658 54.840 -0.721 0.000 0.820 150 L CB 2.056 43.549 42.059 -0.944 0.000 1.352 150 L HN 1.094 nan 8.230 nan 0.000 0.421 151 C N -1.957 117.020 119.300 -0.538 0.000 3.302 151 C HA 0.406 4.866 4.460 0.000 0.000 0.347 151 C C -0.809 174.116 174.990 -0.109 0.000 1.218 151 C CA -0.898 57.963 59.018 -0.261 0.000 1.234 151 C CB 1.240 28.905 27.740 -0.125 0.000 1.551 151 C HN 0.816 nan 8.230 nan 0.000 0.501 152 H N 1.724 120.968 119.070 0.290 0.000 2.886 152 H HA 0.477 5.033 4.556 0.000 0.000 0.329 152 H C 0.547 175.935 175.328 0.099 0.000 1.044 152 H CA 1.059 57.259 56.048 0.254 0.000 1.456 152 H CB 1.291 31.214 29.762 0.268 0.000 1.464 152 H HN 1.046 nan 8.280 nan 0.000 0.573 153 A N 4.331 127.263 122.820 0.187 0.000 3.064 153 A HA 0.322 4.642 4.320 0.000 0.000 0.339 153 A C 0.667 178.274 177.584 0.038 0.000 1.078 153 A CA -0.707 51.360 52.037 0.051 0.000 0.869 153 A CB -0.036 18.943 19.000 -0.035 0.000 1.067 153 A HN 0.642 nan 8.150 nan 0.000 0.480 154 T N -0.506 114.077 114.554 0.048 0.000 2.994 154 T HA 0.568 4.918 4.350 0.000 0.000 0.322 154 T C 0.011 174.704 174.700 -0.011 0.000 1.199 154 T CA -0.357 61.755 62.100 0.020 0.000 0.945 154 T CB 0.611 69.490 68.868 0.017 0.000 1.754 154 T HN 0.406 nan 8.240 nan 0.000 0.571 155 V N 1.139 121.045 119.914 -0.013 0.000 2.655 155 V HA 0.386 4.506 4.120 0.000 0.000 0.301 155 V C -1.390 174.694 176.094 -0.017 0.000 1.082 155 V CA -0.822 61.464 62.300 -0.023 0.000 0.899 155 V CB 1.716 33.525 31.823 -0.024 0.000 1.014 155 V HN 0.630 nan 8.190 nan 0.000 0.429 156 Q N 3.005 122.794 119.800 -0.019 0.000 2.425 156 Q HA 0.532 4.872 4.340 0.000 0.000 0.254 156 Q C 0.120 176.111 176.000 -0.015 0.000 1.032 156 Q CA -0.080 55.714 55.803 -0.015 0.000 0.798 156 Q CB 1.240 29.970 28.738 -0.014 0.000 1.210 156 Q HN 0.812 nan 8.270 nan 0.000 0.491 157 D N 0.730 121.123 120.400 -0.012 0.000 4.372 157 D HA -0.307 4.333 4.640 0.000 0.000 0.169 157 D C 0.525 176.819 176.300 -0.011 0.000 0.680 157 D CA 2.222 56.216 54.000 -0.010 0.000 1.152 157 D CB -0.497 40.298 40.800 -0.009 0.000 0.585 157 D HN 0.570 nan 8.370 nan 0.000 0.493 158 D N 0.662 121.055 120.400 -0.012 0.000 2.087 158 D HA 0.007 4.647 4.640 0.000 0.000 0.201 158 D C 1.252 177.539 176.300 -0.021 0.000 0.980 158 D CA 1.069 55.062 54.000 -0.012 0.000 0.849 158 D CB -0.409 40.385 40.800 -0.010 0.000 1.001 158 D HN 0.297 nan 8.370 nan 0.000 0.452 159 N N 0.326 119.007 118.700 -0.031 0.000 2.607 159 N HA 0.349 5.089 4.740 0.000 0.000 0.284 159 N C 0.272 175.740 175.510 -0.069 0.000 1.365 159 N CA -0.290 52.728 53.050 -0.053 0.000 0.862 159 N CB 0.164 38.618 38.487 -0.055 0.000 1.107 159 N HN 0.046 nan 8.380 nan 0.000 0.463 160 I N 0.145 120.662 120.570 -0.089 0.000 2.693 160 I HA 0.384 4.554 4.170 0.000 0.000 0.303 160 I C -0.822 175.259 176.117 -0.060 0.000 1.025 160 I CA -0.942 60.303 61.300 -0.092 0.000 1.086 160 I CB 2.285 40.194 38.000 -0.151 0.000 1.268 160 I HN -0.101 nan 8.210 nan 0.000 0.440 161 V N 6.062 125.954 119.914 -0.037 0.000 2.376 161 V HA 0.393 4.513 4.120 0.000 0.000 0.287 161 V C -0.278 175.824 176.094 0.013 0.000 1.015 161 V CA -0.485 61.807 62.300 -0.013 0.000 0.834 161 V CB 1.544 33.365 31.823 -0.003 0.000 1.001 161 V HN 0.429 nan 8.190 nan 0.000 0.428 162 L N 5.389 126.618 121.223 0.010 0.000 2.265 162 L HA 0.666 5.006 4.340 0.000 0.000 0.289 162 L C 0.493 177.406 176.870 0.071 0.000 1.033 162 L CA -0.171 54.691 54.840 0.037 0.000 0.814 162 L CB 1.665 43.718 42.059 -0.011 0.000 1.203 162 L HN 0.768 nan 8.230 nan 0.000 0.423 163 T N 0.685 115.330 114.554 0.152 0.000 2.885 163 T HA 0.600 4.950 4.350 0.000 0.000 0.285 163 T C -2.677 172.157 174.700 0.224 0.000 1.019 163 T CA -2.366 59.839 62.100 0.176 0.000 1.010 163 T CB 1.985 70.976 68.868 0.204 0.000 1.022 163 T HN 0.219 nan 8.240 nan 0.000 0.466 164 P HA 0.047 nan 4.420 nan 0.000 0.267 164 P C -1.189 176.285 177.300 0.290 0.000 1.200 164 P CA -0.175 63.036 63.100 0.186 0.000 0.772 164 P CB 0.425 32.204 31.700 0.132 0.000 0.855 165 W N 3.247 124.592 121.300 0.076 0.000 2.317 165 W HA 0.188 4.848 4.660 0.000 0.000 0.327 165 W C 0.970 177.554 176.519 0.108 0.000 1.036 165 W CA 0.205 57.578 57.345 0.046 0.000 1.419 165 W CB 0.377 29.867 29.460 0.049 0.000 1.253 165 W HN 0.348 nan 8.180 nan 0.000 0.392 166 T N 2.877 117.398 114.554 -0.056 0.000 2.754 166 T HA -0.125 4.225 4.350 0.000 0.000 0.238 166 T C 0.822 175.321 174.700 -0.335 0.000 1.091 166 T CA 0.662 62.675 62.100 -0.146 0.000 1.358 166 T CB -0.571 68.232 68.868 -0.109 0.000 1.006 166 T HN 0.454 nan 8.240 nan 0.000 0.411 167 E N 2.220 122.167 120.200 -0.422 0.000 2.899 167 E HA -0.203 4.147 4.350 0.000 0.000 0.298 167 E C 0.004 176.268 176.600 -0.560 0.000 1.226 167 E CA 0.834 56.931 56.400 -0.505 0.000 1.168 167 E CB -0.878 28.483 29.700 -0.564 0.000 1.202 167 E HN 0.568 nan 8.360 nan 0.000 0.468 168 T N -2.002 112.197 114.554 -0.592 0.000 2.913 168 T HA 0.240 4.590 4.350 0.000 0.000 0.287 168 T C -0.269 174.173 174.700 -0.429 0.000 1.008 168 T CA -0.662 61.151 62.100 -0.478 0.000 1.067 168 T CB 0.683 69.302 68.868 -0.414 0.000 0.996 168 T HN 0.300 nan 8.240 nan 0.000 0.513 169 D N 1.494 121.817 120.400 -0.130 0.000 2.433 169 D HA 0.074 4.714 4.640 0.000 0.000 0.274 169 D C -0.082 176.262 176.300 0.072 0.000 1.344 169 D CA 0.321 54.415 54.000 0.156 0.000 0.989 169 D CB -0.449 40.394 40.800 0.071 0.000 1.116 169 D HN 0.526 nan 8.370 nan 0.000 0.533 170 F N 2.190 122.355 119.950 0.357 0.000 2.697 170 F HA 0.029 4.556 4.527 0.000 0.000 0.298 170 F C 1.999 177.851 175.800 0.086 0.000 1.308 170 F CA 0.084 58.202 58.000 0.196 0.000 1.447 170 F CB 0.088 39.237 39.000 0.248 0.000 1.082 170 F HN 0.165 nan 8.300 nan 0.000 0.517 171 R N -1.651 118.962 120.500 0.187 0.000 2.729 171 R HA 0.102 4.442 4.340 0.000 0.000 0.215 171 R C 1.395 177.760 176.300 0.109 0.000 0.970 171 R CA 0.932 57.109 56.100 0.128 0.000 1.196 171 R CB -0.351 30.005 30.300 0.094 0.000 1.670 171 R HN 0.069 nan 8.270 nan 0.000 0.575 172 T N -1.859 112.754 114.554 0.097 0.000 2.988 172 T HA 0.379 4.729 4.350 0.000 0.000 0.240 172 T C 1.204 175.928 174.700 0.040 0.000 1.014 172 T CA 0.871 63.017 62.100 0.076 0.000 1.155 172 T CB 0.507 69.424 68.868 0.082 0.000 0.872 172 T HN 0.365 nan 8.240 nan 0.000 0.440 173 G N 0.675 109.479 108.800 0.007 0.000 2.617 173 G HA2 -0.092 3.868 3.960 0.000 0.000 0.197 173 G HA3 -0.092 3.868 3.960 0.000 0.000 0.197 173 G C -0.061 174.805 174.900 -0.056 0.000 1.017 173 G CA -0.232 44.859 45.100 -0.015 0.000 0.713 173 G HN 0.486 nan 8.290 nan 0.000 0.481 174 E N -0.247 119.915 120.200 -0.063 0.000 2.450 174 E HA 0.551 4.901 4.350 0.000 0.000 0.272 174 E C -0.269 176.250 176.600 -0.134 0.000 0.967 174 E CA -1.026 55.320 56.400 -0.091 0.000 0.818 174 E CB 1.738 31.403 29.700 -0.058 0.000 1.401 174 E HN 0.216 nan 8.360 nan 0.000 0.450 175 K N 1.320 121.628 120.400 -0.153 0.000 2.616 175 K HA -0.083 4.237 4.320 0.000 0.000 0.276 175 K C -2.321 174.112 176.600 -0.278 0.000 0.979 175 K CA -0.283 55.877 56.287 -0.212 0.000 1.055 175 K CB 0.066 32.467 32.500 -0.164 0.000 0.826 175 K HN 0.087 nan 8.250 nan 0.000 0.490 176 P HA 0.018 nan 4.420 nan 0.000 0.281 176 P C 0.160 177.085 177.300 -0.624 0.000 1.249 176 P CA -0.400 62.140 63.100 -0.933 0.000 0.810 176 P CB 0.274 30.772 31.700 -2.003 0.000 1.008 177 W N 1.221 122.299 121.300 -0.370 0.000 2.699 177 W HA -0.013 4.647 4.660 0.000 0.000 0.249 177 W C 0.402 176.959 176.519 0.064 0.000 1.280 177 W CA 0.205 57.524 57.345 -0.043 0.000 1.345 177 W CB -1.290 28.249 29.460 0.132 0.000 1.128 177 W HN 0.548 nan 8.180 nan 0.000 0.642 178 W N 0.825 121.824 121.300 -0.501 0.000 2.901 178 W HA 0.480 5.140 4.660 0.000 0.000 0.281 178 W C 0.859 177.236 176.519 -0.237 0.000 1.167 178 W CA -0.085 56.957 57.345 -0.504 0.000 1.506 178 W CB -1.231 27.639 29.460 -0.984 0.000 0.985 178 W HN -0.286 nan 8.180 nan 0.000 0.590 179 V N 0.000 119.529 119.914 -0.642 0.000 2.409 179 V HA 0.000 4.120 4.120 0.000 0.000 0.244 179 V CA 0.000 62.079 62.300 -0.369 0.000 1.235 179 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556