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 1op2_1_A DATA FIRST_RESID 16 DATA SEQUENCE VIGGNEcDIN EHRFLVAFFN TXTGFFcGGT LINPEWVVTA AHcDSXTNFQ DATA SEQUENCE MQLGVHSKKV LNEDEQTRNP KEKFICPNKN NEVLDKDIML IKLDKPISNS DATA SEQUENCE KHIAPLSLPS XSPPXSVGSV cRIMGWGSIT PVKETFPDVP YcANINLLDH DATA SEQUENCE AVcQAGPELL AEYRTLcAGI GGKDTcGGDS GGPLIcNXXX XGQFQGIVSY DATA SEQUENCE GAHPcQGPKP GIYTNVFDYT DWIQRNIAGP 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.091 176.094 -0.005 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.875 31.823 0.086 0.000 1.184 17 I N 2.727 123.300 120.570 0.005 0.000 2.498 17 I HA 0.627 4.796 4.170 -0.001 0.000 0.301 17 I C 1.336 177.467 176.117 0.023 0.000 0.984 17 I CA 0.670 61.963 61.300 -0.012 0.000 1.204 17 I CB 1.184 39.172 38.000 -0.021 0.000 1.362 17 I HN 1.056 nan 8.210 nan 0.000 0.471 18 G N 3.853 112.667 108.800 0.024 0.000 2.225 18 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.267 18 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.267 18 G C 0.452 175.397 174.900 0.075 0.000 1.024 18 G CA 0.389 45.515 45.100 0.043 0.000 0.784 18 G HN 1.101 nan 8.290 nan 0.000 0.507 19 G N -1.179 107.699 108.800 0.131 0.000 3.107 19 G HA2 0.706 4.666 3.960 -0.001 0.000 0.232 19 G HA3 0.706 4.666 3.960 -0.001 0.000 0.232 19 G C -0.502 174.527 174.900 0.216 0.000 1.339 19 G CA -0.551 44.644 45.100 0.157 0.000 1.033 19 G HN 0.312 nan 8.290 nan 0.000 0.567 20 N N -0.596 118.154 118.700 0.083 0.000 2.571 20 N HA 0.215 4.955 4.740 -0.001 0.000 0.273 20 N C -1.040 174.161 175.510 -0.515 0.000 1.340 20 N CA -0.655 52.324 53.050 -0.119 0.000 0.789 20 N CB 2.461 40.904 38.487 -0.072 0.000 1.514 20 N HN 0.647 nan 8.380 nan 0.000 0.499 21 E N 0.674 120.401 120.200 -0.789 0.000 2.465 21 E HA 0.027 4.377 4.350 -0.001 0.000 0.260 21 E C -0.275 176.148 176.600 -0.295 0.000 0.980 21 E CA -0.072 55.877 56.400 -0.753 0.000 0.927 21 E CB 0.464 29.894 29.700 -0.451 0.000 0.934 21 E HN 0.393 nan 8.360 nan 0.000 0.459 22 c N 4.094 122.575 118.600 -0.198 0.000 2.700 22 c HA 0.034 4.604 4.570 -0.001 0.000 0.397 22 c C 0.661 174.819 174.090 0.114 0.000 1.301 22 c CA -0.464 55.855 56.329 -0.017 0.000 2.219 22 c CB 0.063 42.575 42.510 0.004 0.000 2.699 22 c HN 0.814 nan 8.230 nan 0.000 0.669 23 D N -0.075 120.374 120.400 0.081 0.000 2.372 23 D HA 0.095 4.734 4.640 -0.001 0.000 0.243 23 D C 0.911 177.202 176.300 -0.014 0.000 1.121 23 D CA -0.332 53.681 54.000 0.023 0.000 0.898 23 D CB 0.454 41.250 40.800 -0.006 0.000 1.202 23 D HN 0.412 nan 8.370 nan 0.000 0.428 24 I N 2.804 123.246 120.570 -0.213 0.000 2.423 24 I HA -0.184 3.986 4.170 -0.001 0.000 0.254 24 I C 0.904 176.849 176.117 -0.288 0.000 1.151 24 I CA 1.432 62.458 61.300 -0.457 0.000 1.421 24 I CB -0.182 37.580 38.000 -0.396 0.000 1.079 24 I HN 0.438 nan 8.210 nan 0.000 0.431 25 N N 0.433 119.022 118.700 -0.184 0.000 2.203 25 N HA 0.027 4.767 4.740 -0.001 0.000 0.207 25 N C 0.871 176.275 175.510 -0.176 0.000 1.130 25 N CA 0.465 53.411 53.050 -0.173 0.000 0.861 25 N CB 0.174 38.593 38.487 -0.112 0.000 1.005 25 N HN 0.660 nan 8.380 nan 0.000 0.507 26 E N 0.319 120.425 120.200 -0.157 0.000 2.474 26 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 26 E C -0.139 176.375 176.600 -0.143 0.000 1.039 26 E CA 0.056 56.416 56.400 -0.067 0.000 0.881 26 E CB -0.306 29.413 29.700 0.032 0.000 0.970 26 E HN 0.412 nan 8.360 nan 0.000 0.486 27 H N -1.277 117.602 119.070 -0.319 0.000 2.779 27 H HA 0.448 5.003 4.556 -0.001 0.000 0.230 27 H C 0.484 175.388 175.328 -0.706 0.000 1.365 27 H CA -0.857 54.744 56.048 -0.745 0.000 1.086 27 H CB 0.126 29.628 29.762 -0.433 0.000 2.038 27 H HN -0.058 nan 8.280 nan 0.000 0.558 28 R N 0.213 120.345 120.500 -0.613 0.000 2.241 28 R HA -0.055 4.285 4.340 -0.001 0.000 0.224 28 R C 0.352 176.561 176.300 -0.151 0.000 1.101 28 R CA 1.691 57.628 56.100 -0.272 0.000 0.995 28 R CB -0.261 29.967 30.300 -0.121 0.000 0.870 28 R HN 0.516 nan 8.270 nan 0.000 0.463 29 F N -1.002 118.994 119.950 0.077 0.000 2.749 29 F HA 0.257 4.784 4.527 -0.001 0.000 0.300 29 F C 0.493 176.340 175.800 0.078 0.000 1.103 29 F CA -1.098 56.933 58.000 0.051 0.000 1.342 29 F CB -0.321 38.673 39.000 -0.010 0.000 1.098 29 F HN -0.194 nan 8.300 nan 0.000 0.586 30 L N 2.642 123.860 121.223 -0.009 0.000 2.361 30 L HA 0.454 4.794 4.340 -0.001 0.000 0.278 30 L C -0.476 176.558 176.870 0.273 0.000 1.113 30 L CA -0.364 54.591 54.840 0.191 0.000 0.849 30 L CB 0.725 42.818 42.059 0.056 0.000 1.155 30 L HN -0.019 nan 8.230 nan 0.000 0.452 31 V N 5.085 125.169 119.914 0.283 0.000 2.547 31 V HA 0.773 4.892 4.120 -0.001 0.000 0.299 31 V C 0.261 176.488 176.094 0.222 0.000 1.040 31 V CA -0.533 61.896 62.300 0.216 0.000 0.913 31 V CB 1.350 33.285 31.823 0.186 0.000 0.992 31 V HN 0.961 nan 8.190 nan 0.000 0.449 32 A N 4.176 126.947 122.820 -0.082 0.000 2.288 32 A HA 0.833 5.152 4.320 -0.001 0.000 0.320 32 A C -1.017 176.318 177.584 -0.415 0.000 1.217 32 A CA -0.283 51.475 52.037 -0.464 0.000 0.840 32 A CB 0.276 18.394 19.000 -1.469 0.000 1.179 32 A HN 0.566 nan 8.150 nan 0.000 0.504 33 F N 2.554 122.116 119.950 -0.648 0.000 2.408 33 F HA 0.673 5.200 4.527 -0.001 0.000 0.344 33 F C -0.031 175.227 175.800 -0.903 0.000 1.112 33 F CA -0.551 56.999 58.000 -0.751 0.000 1.096 33 F CB 1.284 39.641 39.000 -1.072 0.000 1.129 33 F HN 0.577 nan 8.300 nan 0.000 0.486 34 F N 1.625 121.304 119.950 -0.452 0.000 2.686 34 F HA 0.738 5.265 4.527 -0.001 0.000 0.311 34 F C -1.309 174.709 175.800 0.364 0.000 1.128 34 F CA -1.288 56.690 58.000 -0.036 0.000 0.946 34 F CB 1.253 40.240 39.000 -0.022 0.000 1.336 34 F HN 0.405 nan 8.300 nan 0.000 0.457 35 N N -1.431 117.556 118.700 0.478 0.000 3.278 35 N HA 0.484 5.224 4.740 -0.001 0.000 0.307 35 N C -0.605 175.078 175.510 0.289 0.000 1.551 35 N CA -0.209 52.994 53.050 0.256 0.000 0.794 35 N CB 0.131 38.754 38.487 0.225 0.000 1.770 35 N HN 0.883 nan 8.380 nan 0.000 0.612 39 G N 1.584 110.535 108.800 0.252 0.000 2.396 39 G HA2 0.207 4.166 3.960 -0.001 0.000 0.254 39 G HA3 0.207 4.166 3.960 -0.001 0.000 0.254 39 G C -1.115 174.067 174.900 0.470 0.000 1.248 39 G CA -0.714 44.545 45.100 0.265 0.000 1.033 39 G HN 0.374 nan 8.290 nan 0.000 0.502 40 F N 1.232 121.171 119.950 -0.018 0.000 2.518 40 F HA 0.549 5.076 4.527 -0.001 0.000 0.359 40 F C 1.500 177.298 175.800 -0.004 0.000 1.118 40 F CA 0.326 58.275 58.000 -0.085 0.000 1.287 40 F CB 0.537 39.389 39.000 -0.245 0.000 1.132 40 F HN 0.609 nan 8.300 nan 0.000 0.587 41 F N -1.298 118.728 119.950 0.126 0.000 2.964 41 F HA 0.542 5.069 4.527 -0.001 0.000 0.371 41 F C -0.240 175.566 175.800 0.010 0.000 1.026 41 F CA -1.056 56.965 58.000 0.035 0.000 1.106 41 F CB -0.130 38.879 39.000 0.015 0.000 1.135 41 F HN 0.283 nan 8.300 nan 0.000 0.557 42 c N 0.412 118.814 118.600 -0.330 0.000 3.306 42 c HA 0.818 5.388 4.570 -0.001 0.000 0.335 42 c C 0.508 174.490 174.090 -0.181 0.000 1.382 42 c CA -0.457 55.720 56.329 -0.252 0.000 1.254 42 c CB 1.240 43.474 42.510 -0.460 0.000 1.555 42 c HN 0.719 nan 8.230 nan 0.000 0.463 43 G N -0.360 108.387 108.800 -0.088 0.000 2.667 43 G HA2 0.868 4.828 3.960 -0.001 0.000 0.310 43 G HA3 0.868 4.828 3.960 -0.001 0.000 0.310 43 G C -0.528 174.373 174.900 0.000 0.000 1.259 43 G CA 0.064 45.228 45.100 0.106 0.000 1.019 43 G HN 1.401 nan 8.290 nan 0.000 0.496 44 G N -2.032 106.897 108.800 0.214 0.000 2.608 44 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 44 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 44 G C -1.451 173.578 174.900 0.215 0.000 1.425 44 G CA -0.367 44.873 45.100 0.235 0.000 0.787 44 G HN 0.690 nan 8.290 nan 0.000 0.484 45 T N 0.828 115.462 114.554 0.134 0.000 2.840 45 T HA 0.421 4.771 4.350 -0.001 0.000 0.287 45 T C -0.652 174.074 174.700 0.042 0.000 0.991 45 T CA -0.350 61.747 62.100 -0.006 0.000 0.964 45 T CB 1.566 70.109 68.868 -0.541 0.000 0.954 45 T HN 0.549 nan 8.240 nan 0.000 0.438 46 L N 5.732 127.025 121.223 0.116 0.000 2.369 46 L HA 0.419 4.759 4.340 -0.001 0.000 0.279 46 L C 0.984 177.906 176.870 0.086 0.000 1.108 46 L CA 0.115 55.032 54.840 0.129 0.000 0.852 46 L CB -0.061 42.086 42.059 0.147 0.000 1.169 46 L HN 0.785 nan 8.230 nan 0.000 0.452 47 I N 1.247 121.886 120.570 0.116 0.000 3.941 47 I HA 0.410 4.580 4.170 -0.001 0.000 0.321 47 I C -0.095 176.091 176.117 0.116 0.000 1.284 47 I CA -0.090 61.270 61.300 0.101 0.000 1.226 47 I CB -0.046 38.039 38.000 0.142 0.000 1.045 47 I HN 0.728 nan 8.210 nan 0.000 0.420 48 N N -1.001 117.792 118.700 0.155 0.000 3.227 48 N HA 0.340 5.080 4.740 -0.001 0.000 0.241 48 N C -2.685 172.920 175.510 0.159 0.000 1.480 48 N CA -1.350 51.790 53.050 0.149 0.000 0.886 48 N CB 0.596 39.177 38.487 0.156 0.000 1.406 48 N HN -0.387 nan 8.380 nan 0.000 0.514 49 P HA -0.155 nan 4.420 nan 0.000 0.218 49 P C -0.048 177.290 177.300 0.064 0.000 1.150 49 P CA 1.726 64.879 63.100 0.088 0.000 0.841 49 P CB 0.176 31.919 31.700 0.072 0.000 0.784 50 E N -4.239 116.018 120.200 0.094 0.000 2.562 50 E HA 0.075 4.425 4.350 -0.001 0.000 0.214 50 E C -0.333 176.090 176.600 -0.295 0.000 0.979 50 E CA -0.198 56.137 56.400 -0.108 0.000 1.002 50 E CB 0.268 29.845 29.700 -0.205 0.000 1.048 50 E HN 0.256 nan 8.360 nan 0.000 0.488 51 W N 0.704 122.022 121.300 0.030 0.000 2.736 51 W HA 0.515 5.175 4.660 -0.000 0.000 0.335 51 W C -0.581 175.980 176.519 0.071 0.000 1.059 51 W CA -0.655 56.715 57.345 0.042 0.000 1.226 51 W CB 1.309 30.771 29.460 0.004 0.000 1.416 51 W HN -0.352 nan 8.180 nan 0.000 0.505 52 V N 3.182 123.297 119.914 0.335 0.000 2.735 52 V HA 0.605 4.725 4.120 -0.001 0.000 0.310 52 V C -0.708 175.587 176.094 0.335 0.000 1.061 52 V CA -1.146 61.328 62.300 0.289 0.000 0.913 52 V CB 1.894 33.873 31.823 0.261 0.000 1.005 52 V HN 0.292 nan 8.190 nan 0.000 0.428 53 V N 3.227 123.315 119.914 0.290 0.000 2.555 53 V HA 0.810 4.930 4.120 -0.001 0.000 0.302 53 V C 0.070 176.301 176.094 0.230 0.000 1.038 53 V CA -0.052 62.426 62.300 0.296 0.000 0.887 53 V CB 1.853 33.906 31.823 0.384 0.000 0.991 53 V HN 1.032 nan 8.190 nan 0.000 0.434 54 T N 2.498 117.136 114.554 0.139 0.000 2.647 54 T HA 0.758 5.107 4.350 -0.001 0.000 0.295 54 T C -0.849 173.818 174.700 -0.055 0.000 1.126 54 T CA 0.220 62.292 62.100 -0.047 0.000 1.040 54 T CB 1.722 70.341 68.868 -0.415 0.000 1.472 54 T HN 1.014 nan 8.240 nan 0.000 0.500 55 A N 0.459 123.176 122.820 -0.173 0.000 2.316 55 A HA 0.726 5.046 4.320 -0.001 0.000 0.284 55 A C 1.504 178.998 177.584 -0.150 0.000 1.115 55 A CA 0.277 52.234 52.037 -0.133 0.000 0.812 55 A CB 0.234 19.122 19.000 -0.187 0.000 1.064 55 A HN 1.208 nan 8.150 nan 0.000 0.489 56 A N 1.042 123.838 122.820 -0.039 0.000 1.933 56 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 56 A C 1.702 179.287 177.584 0.001 0.000 1.175 56 A CA 1.702 53.740 52.037 0.001 0.000 0.628 56 A CB -0.929 18.084 19.000 0.021 0.000 0.814 56 A HN 1.086 nan 8.150 nan 0.000 0.444 57 H N -2.077 116.972 119.070 -0.035 0.000 2.563 57 H HA 0.045 4.601 4.556 -0.001 0.000 0.272 57 H C 1.177 176.491 175.328 -0.024 0.000 1.005 57 H CA 1.041 57.075 56.048 -0.023 0.000 1.171 57 H CB -0.703 29.052 29.762 -0.013 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 0.818 119.208 118.600 -0.351 0.000 2.696 58 c HA 0.055 4.625 4.570 -0.001 0.000 0.264 58 c C 0.849 174.857 174.090 -0.137 0.000 1.288 58 c CA -0.381 55.786 56.329 -0.270 0.000 1.717 58 c CB -0.806 41.433 42.510 -0.452 0.000 1.893 58 c HN 0.508 nan 8.230 nan 0.000 0.577 59 D N 1.121 121.471 120.400 -0.084 0.000 2.443 59 D HA 0.265 4.904 4.640 -0.001 0.000 0.239 59 D C 0.149 176.484 176.300 0.058 0.000 1.136 59 D CA 1.026 55.047 54.000 0.034 0.000 0.879 59 D CB 0.708 41.569 40.800 0.102 0.000 1.195 59 D HN 0.307 nan 8.370 nan 0.000 0.443 63 N N 1.528 120.233 118.700 0.008 0.000 2.549 63 N HA 0.654 5.394 4.740 -0.001 0.000 0.281 63 N C -1.535 173.997 175.510 0.037 0.000 1.084 63 N CA -0.301 52.704 53.050 -0.075 0.000 0.862 63 N CB 2.147 40.599 38.487 -0.058 0.000 1.333 63 N HN 0.617 nan 8.380 nan 0.000 0.523 64 F N -0.667 119.252 119.950 -0.052 0.000 2.686 64 F HA 0.587 5.114 4.527 -0.000 0.000 0.311 64 F C -1.038 174.594 175.800 -0.281 0.000 1.128 64 F CA -0.884 57.069 58.000 -0.079 0.000 0.946 64 F CB 1.358 40.493 39.000 0.225 0.000 1.336 64 F HN 0.089 nan 8.300 nan 0.000 0.457 65 Q N 1.099 120.702 119.800 -0.327 0.000 2.587 65 Q HA 0.742 5.082 4.340 -0.001 0.000 0.293 65 Q C -1.621 174.039 176.000 -0.567 0.000 1.083 65 Q CA -1.349 54.129 55.803 -0.542 0.000 0.792 65 Q CB 3.423 31.704 28.738 -0.762 0.000 1.484 65 Q HN 0.772 nan 8.270 nan 0.000 0.446 66 M N 1.299 120.682 119.600 -0.361 0.000 2.395 66 M HA 0.355 4.835 4.480 -0.001 0.000 0.307 66 M C -1.211 175.075 176.300 -0.024 0.000 1.091 66 M CA -0.722 54.374 55.300 -0.340 0.000 0.919 66 M CB 2.369 34.664 32.600 -0.509 0.000 1.662 66 M HN 0.349 nan 8.290 nan 0.000 0.440 67 Q N 2.837 122.637 119.800 0.001 0.000 2.333 67 Q HA 0.718 5.058 4.340 -0.001 0.000 0.265 67 Q C -1.959 174.007 176.000 -0.057 0.000 0.989 67 Q CA -0.327 55.466 55.803 -0.017 0.000 0.842 67 Q CB 1.311 29.951 28.738 -0.164 0.000 1.262 67 Q HN 0.603 nan 8.270 nan 0.000 0.451 68 L N 1.850 123.072 121.223 -0.002 0.000 2.334 68 L HA 0.784 5.124 4.340 -0.001 0.000 0.273 68 L C 1.025 177.940 176.870 0.074 0.000 1.013 68 L CA 0.038 54.905 54.840 0.046 0.000 0.816 68 L CB 2.036 44.120 42.059 0.042 0.000 1.278 68 L HN 0.776 nan 8.230 nan 0.000 0.431 69 G N 1.290 110.165 108.800 0.124 0.000 2.136 69 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.242 69 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.242 69 G C -0.123 174.865 174.900 0.146 0.000 0.989 69 G CA -0.028 45.157 45.100 0.142 0.000 0.682 69 G HN 0.401 nan 8.290 nan 0.000 0.522 70 V N -0.044 120.001 119.914 0.219 0.000 2.509 70 V HA 0.635 4.755 4.120 -0.001 0.000 0.284 70 V C 0.992 177.418 176.094 0.553 0.000 1.047 70 V CA 0.493 62.955 62.300 0.269 0.000 0.952 70 V CB 1.612 33.530 31.823 0.158 0.000 0.988 70 V HN 0.510 nan 8.190 nan 0.000 0.469 71 H N 2.348 121.612 119.070 0.323 0.000 2.654 71 H HA 0.331 4.886 4.556 -0.001 0.000 0.170 71 H C 1.209 176.750 175.328 0.354 0.000 1.045 71 H CA 0.962 57.239 56.048 0.382 0.000 1.178 71 H CB 0.514 30.383 29.762 0.179 0.000 1.162 71 H HN 0.615 nan 8.280 nan 0.000 0.399 72 S N 0.182 116.015 115.700 0.223 0.000 2.562 72 S HA 0.193 4.662 4.470 -0.001 0.000 0.275 72 S C 0.402 175.029 174.600 0.045 0.000 1.281 72 S CA -0.467 57.796 58.200 0.106 0.000 1.045 72 S CB 0.778 64.047 63.200 0.115 0.000 0.962 72 S HN 0.488 nan 8.310 nan 0.000 0.503 73 K N 2.336 122.712 120.400 -0.041 0.000 2.426 73 K HA 0.163 4.483 4.320 -0.001 0.000 0.193 73 K C 1.251 177.772 176.600 -0.131 0.000 1.028 73 K CA 0.283 56.460 56.287 -0.182 0.000 1.047 73 K CB 0.192 32.452 32.500 -0.399 0.000 0.821 73 K HN 0.368 nan 8.250 nan 0.000 0.513 74 K N 0.041 120.403 120.400 -0.064 0.000 2.306 74 K HA 0.145 4.465 4.320 -0.001 0.000 0.200 74 K C 0.332 176.918 176.600 -0.023 0.000 1.083 74 K CA 0.406 56.665 56.287 -0.046 0.000 0.959 74 K CB 0.684 33.167 32.500 -0.029 0.000 0.994 74 K HN -0.171 nan 8.250 nan 0.000 0.492 75 V N 4.319 124.233 119.914 -0.001 0.000 2.311 75 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 75 V C 0.081 176.180 176.094 0.007 0.000 1.022 75 V CA -0.635 61.669 62.300 0.007 0.000 0.830 75 V CB 0.892 32.729 31.823 0.024 0.000 1.012 75 V HN 0.063 nan 8.190 nan 0.000 0.452 76 L N 4.316 125.535 121.223 -0.007 0.000 2.380 76 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 76 L C 0.545 177.404 176.870 -0.019 0.000 1.138 76 L CA -0.374 54.459 54.840 -0.012 0.000 0.832 76 L CB 0.418 42.465 42.059 -0.020 0.000 1.124 76 L HN 0.542 nan 8.230 nan 0.000 0.454 77 N N 1.701 120.376 118.700 -0.042 0.000 2.508 77 N HA -0.027 4.712 4.740 -0.001 0.000 0.264 77 N C 0.757 176.262 175.510 -0.008 0.000 1.216 77 N CA -0.004 52.995 53.050 -0.085 0.000 0.943 77 N CB 1.183 39.525 38.487 -0.241 0.000 1.113 77 N HN 0.598 nan 8.380 nan 0.000 0.447 78 E N 0.163 120.380 120.200 0.029 0.000 2.358 78 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 78 E C -0.131 176.499 176.600 0.050 0.000 1.010 78 E CA 0.608 57.030 56.400 0.037 0.000 0.856 78 E CB 0.236 29.960 29.700 0.040 0.000 0.795 78 E HN 0.546 nan 8.360 nan 0.000 0.504 79 D N -0.029 120.424 120.400 0.087 0.000 2.427 79 D HA 0.016 4.656 4.640 -0.001 0.000 0.224 79 D C -0.283 176.062 176.300 0.075 0.000 1.157 79 D CA -0.174 53.878 54.000 0.087 0.000 0.828 79 D CB -0.198 40.673 40.800 0.118 0.000 0.974 79 D HN 0.091 nan 8.370 nan 0.000 0.498 80 E N 0.604 120.834 120.200 0.051 0.000 2.415 80 E HA 0.080 4.430 4.350 -0.001 0.000 0.262 80 E C 0.007 176.625 176.600 0.029 0.000 1.038 80 E CA 0.276 56.699 56.400 0.037 0.000 0.921 80 E CB 0.667 30.375 29.700 0.013 0.000 0.950 80 E HN 0.177 nan 8.360 nan 0.000 0.438 81 Q N 1.073 120.889 119.800 0.027 0.000 2.372 81 Q HA 0.361 4.700 4.340 -0.001 0.000 0.273 81 Q C -1.033 174.978 176.000 0.019 0.000 1.078 81 Q CA -0.529 55.286 55.803 0.020 0.000 0.806 81 Q CB 2.435 31.184 28.738 0.019 0.000 1.332 81 Q HN 0.413 nan 8.270 nan 0.000 0.435 82 T N 2.455 117.021 114.554 0.021 0.000 2.797 82 T HA 0.666 5.015 4.350 -0.001 0.000 0.279 82 T C -0.313 174.383 174.700 -0.007 0.000 0.991 82 T CA -0.745 61.378 62.100 0.038 0.000 0.979 82 T CB 1.120 70.034 68.868 0.077 0.000 0.943 82 T HN 0.143 nan 8.240 nan 0.000 0.444 83 R N 2.492 122.967 120.500 -0.041 0.000 2.771 83 R HA 0.523 4.863 4.340 -0.001 0.000 0.274 83 R C -0.795 175.425 176.300 -0.134 0.000 0.987 83 R CA -0.886 55.165 56.100 -0.082 0.000 0.908 83 R CB 1.757 32.007 30.300 -0.085 0.000 1.213 83 R HN 0.581 nan 8.270 nan 0.000 0.468 84 N N 2.026 120.639 118.700 -0.144 0.000 2.384 84 N HA 0.428 5.168 4.740 -0.001 0.000 0.301 84 N C -2.534 172.859 175.510 -0.195 0.000 1.133 84 N CA -1.534 51.396 53.050 -0.199 0.000 0.853 84 N CB 2.127 40.504 38.487 -0.184 0.000 1.241 84 N HN 0.191 nan 8.380 nan 0.000 0.502 85 P HA 0.148 nan 4.420 nan 0.000 0.276 85 P C 0.184 177.385 177.300 -0.165 0.000 1.264 85 P CA 0.014 63.007 63.100 -0.177 0.000 0.769 85 P CB 1.522 33.075 31.700 -0.246 0.000 0.840 86 K N 3.227 123.546 120.400 -0.135 0.000 2.044 86 K HA 0.022 4.341 4.320 -0.001 0.000 0.204 86 K C 0.428 176.964 176.600 -0.106 0.000 1.045 86 K CA 0.938 57.150 56.287 -0.125 0.000 0.951 86 K CB 0.368 32.787 32.500 -0.135 0.000 0.738 86 K HN 0.489 nan 8.250 nan 0.000 0.443 87 E N 0.117 120.267 120.200 -0.084 0.000 2.314 87 E HA 0.267 4.616 4.350 -0.001 0.000 0.272 87 E C -1.552 175.040 176.600 -0.014 0.000 0.884 87 E CA -0.729 55.616 56.400 -0.092 0.000 0.753 87 E CB 2.428 32.097 29.700 -0.052 0.000 1.213 87 E HN -0.020 nan 8.360 nan 0.000 0.432 88 K N 1.914 122.233 120.400 -0.134 0.000 2.270 88 K HA 0.536 4.855 4.320 -0.001 0.000 0.255 88 K C -1.229 175.285 176.600 -0.144 0.000 0.936 88 K CA -0.655 55.662 56.287 0.050 0.000 0.809 88 K CB 1.384 33.945 32.500 0.100 0.000 1.131 88 K HN 0.272 nan 8.250 nan 0.000 0.427 89 F N 3.138 123.235 119.950 0.244 0.000 2.499 89 F HA 0.435 4.961 4.527 -0.000 0.000 0.333 89 F C -0.156 175.896 175.800 0.420 0.000 1.138 89 F CA -0.935 57.240 58.000 0.293 0.000 0.945 89 F CB 1.049 40.174 39.000 0.208 0.000 1.181 89 F HN 0.151 nan 8.300 nan 0.000 0.435 90 I N 1.438 122.309 120.570 0.502 0.000 2.693 90 I HA 0.288 4.458 4.170 -0.001 0.000 0.303 90 I C -0.065 176.239 176.117 0.312 0.000 1.025 90 I CA -0.963 60.550 61.300 0.355 0.000 1.086 90 I CB 1.851 39.959 38.000 0.180 0.000 1.268 90 I HN 0.501 nan 8.210 nan 0.000 0.440 91 C N 6.461 125.749 119.300 -0.019 0.000 2.590 91 C HA 0.047 4.507 4.460 -0.001 0.000 0.411 91 C C -0.326 174.661 174.990 -0.004 0.000 1.420 91 C CA -0.492 58.398 59.018 -0.212 0.000 1.643 91 C CB -0.327 27.209 27.740 -0.340 0.000 2.528 91 C HN 0.615 nan 8.230 nan 0.000 0.606 92 P HA -0.103 nan 4.420 nan 0.000 0.218 92 P C 0.475 177.792 177.300 0.029 0.000 1.149 92 P CA 1.452 64.599 63.100 0.079 0.000 0.817 92 P CB -0.053 31.718 31.700 0.119 0.000 0.785 93 N N 0.069 118.764 118.700 -0.008 0.000 2.758 93 N HA 0.067 4.807 4.740 -0.001 0.000 0.293 93 N C 0.367 175.868 175.510 -0.015 0.000 1.273 93 N CA -0.160 52.884 53.050 -0.010 0.000 1.022 93 N CB 0.347 38.822 38.487 -0.019 0.000 1.334 93 N HN 0.296 nan 8.380 nan 0.000 0.519 94 K N 0.549 120.943 120.400 -0.010 0.000 2.367 94 K HA 0.329 4.649 4.320 -0.001 0.000 0.260 94 K C -0.011 176.591 176.600 0.004 0.000 0.980 94 K CA -0.492 55.789 56.287 -0.010 0.000 1.412 94 K CB 0.736 33.221 32.500 -0.025 0.000 2.934 94 K HN -0.091 nan 8.250 nan 0.000 0.985 95 N N -0.142 118.561 118.700 0.004 0.000 2.081 95 N HA 0.099 4.839 4.740 -0.001 0.000 0.230 95 N C -0.083 175.427 175.510 0.000 0.000 1.351 95 N CA -0.049 53.004 53.050 0.004 0.000 0.840 95 N CB 0.712 39.208 38.487 0.013 0.000 1.189 95 N HN 0.347 nan 8.380 nan 0.000 0.503 96 N N 0.732 119.430 118.700 -0.003 0.000 2.414 96 N HA 0.033 4.772 4.740 -0.001 0.000 0.177 96 N C -0.265 175.233 175.510 -0.020 0.000 1.062 96 N CA 0.586 53.634 53.050 -0.004 0.000 0.890 96 N CB 0.725 39.215 38.487 0.004 0.000 1.070 96 N HN 0.100 nan 8.380 nan 0.000 0.454 97 E N 1.618 121.799 120.200 -0.032 0.000 2.044 97 E HA 0.128 4.477 4.350 -0.001 0.000 0.282 97 E C 1.166 177.671 176.600 -0.158 0.000 1.031 97 E CA -0.242 56.112 56.400 -0.076 0.000 0.824 97 E CB 1.681 31.364 29.700 -0.029 0.000 1.076 97 E HN -0.123 nan 8.360 nan 0.000 0.395 98 V N 3.472 123.279 119.914 -0.179 0.000 2.392 98 V HA -0.249 3.871 4.120 -0.001 0.000 0.249 98 V C 2.052 177.942 176.094 -0.340 0.000 1.059 98 V CA 1.342 63.517 62.300 -0.210 0.000 1.051 98 V CB -0.396 31.304 31.823 -0.205 0.000 0.658 98 V HN 0.609 nan 8.190 nan 0.000 0.455 99 L N -0.114 120.781 121.223 -0.546 0.000 2.552 99 L HA 0.045 4.385 4.340 -0.001 0.000 0.227 99 L C 0.785 177.026 176.870 -1.049 0.000 1.146 99 L CA 0.327 54.684 54.840 -0.804 0.000 0.858 99 L CB -0.235 41.238 42.059 -0.977 0.000 0.969 99 L HN 0.331 nan 8.230 nan 0.000 0.451 100 D N 1.326 121.271 120.400 -0.758 0.000 2.336 100 D HA 0.080 4.720 4.640 -0.001 0.000 0.249 100 D C -0.031 176.158 176.300 -0.184 0.000 1.213 100 D CA -0.224 53.522 54.000 -0.423 0.000 0.870 100 D CB 0.330 41.060 40.800 -0.116 0.000 1.076 100 D HN -0.048 nan 8.370 nan 0.000 0.483 101 K N 2.698 123.047 120.400 -0.085 0.000 3.689 101 K HA -0.236 4.084 4.320 -0.001 0.000 0.276 101 K C -0.662 175.847 176.600 -0.152 0.000 0.932 101 K CA 0.389 56.645 56.287 -0.052 0.000 0.758 101 K CB -0.818 31.667 32.500 -0.025 0.000 1.500 101 K HN 0.469 nan 8.250 nan 0.000 0.448 102 D N 1.872 122.182 120.400 -0.150 0.000 2.608 102 D HA 0.276 4.916 4.640 -0.001 0.000 0.224 102 D C -0.473 175.758 176.300 -0.115 0.000 1.123 102 D CA 0.027 53.972 54.000 -0.091 0.000 1.030 102 D CB 0.068 40.845 40.800 -0.038 0.000 1.093 102 D HN 0.427 nan 8.370 nan 0.000 0.497 103 I N 1.796 122.272 120.570 -0.155 0.000 2.752 103 I HA 0.409 4.578 4.170 -0.001 0.000 0.295 103 I C -1.895 174.242 176.117 0.033 0.000 1.219 103 I CA -0.925 60.299 61.300 -0.127 0.000 1.030 103 I CB 1.776 39.551 38.000 -0.375 0.000 1.259 103 I HN 0.101 nan 8.210 nan 0.000 0.423 104 M N 7.727 127.409 119.600 0.136 0.000 2.386 104 M HA 0.505 4.984 4.480 -0.001 0.000 0.293 104 M C -2.374 174.123 176.300 0.328 0.000 1.120 104 M CA -0.750 54.708 55.300 0.262 0.000 0.909 104 M CB 2.165 34.872 32.600 0.178 0.000 1.661 104 M HN 0.582 nan 8.290 nan 0.000 0.452 105 L N 5.765 127.250 121.223 0.437 0.000 2.307 105 L HA 0.686 5.026 4.340 -0.001 0.000 0.284 105 L C -1.567 175.633 176.870 0.549 0.000 1.023 105 L CA -0.376 54.718 54.840 0.423 0.000 0.810 105 L CB 1.419 43.607 42.059 0.214 0.000 1.231 105 L HN 0.610 nan 8.230 nan 0.000 0.423 106 I N 4.737 125.598 120.570 0.485 0.000 2.436 106 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 106 I C -0.262 175.910 176.117 0.092 0.000 1.010 106 I CA -0.651 60.861 61.300 0.354 0.000 1.098 106 I CB 1.603 39.806 38.000 0.338 0.000 1.266 106 I HN 0.641 nan 8.210 nan 0.000 0.434 107 K N 6.955 127.241 120.400 -0.189 0.000 2.234 107 K HA 0.533 4.853 4.320 -0.001 0.000 0.277 107 K C -0.662 175.708 176.600 -0.382 0.000 1.038 107 K CA -0.552 55.271 56.287 -0.773 0.000 0.888 107 K CB 1.014 32.925 32.500 -0.982 0.000 1.091 107 K HN 0.522 nan 8.250 nan 0.000 0.467 108 L N 3.877 124.886 121.223 -0.358 0.000 2.467 108 L HA -0.009 4.331 4.340 -0.001 0.000 0.270 108 L C 1.643 178.400 176.870 -0.190 0.000 1.205 108 L CA -0.388 54.327 54.840 -0.207 0.000 0.828 108 L CB 0.541 42.507 42.059 -0.155 0.000 1.101 108 L HN 0.867 nan 8.230 nan 0.000 0.479 109 D N 0.900 121.214 120.400 -0.142 0.000 2.219 109 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 109 D C 0.152 176.394 176.300 -0.097 0.000 0.970 109 D CA 1.294 55.224 54.000 -0.118 0.000 0.851 109 D CB 0.291 41.027 40.800 -0.106 0.000 0.943 109 D HN 0.427 nan 8.370 nan 0.000 0.488 110 K N 0.245 120.590 120.400 -0.091 0.000 2.502 110 K HA 0.439 4.759 4.320 -0.001 0.000 0.257 110 K C -2.915 173.648 176.600 -0.062 0.000 0.938 110 K CA -1.962 54.285 56.287 -0.066 0.000 0.819 110 K CB 2.763 35.235 32.500 -0.048 0.000 1.333 110 K HN -0.173 nan 8.250 nan 0.000 0.434 111 P HA 0.133 nan 4.420 nan 0.000 0.270 111 P C -0.576 176.716 177.300 -0.013 0.000 1.223 111 P CA -0.316 62.768 63.100 -0.027 0.000 0.785 111 P CB 0.512 32.206 31.700 -0.010 0.000 0.923 112 I N 0.852 121.423 120.570 0.003 0.000 2.493 112 I HA 0.263 4.432 4.170 -0.001 0.000 0.298 112 I C 0.210 176.340 176.117 0.021 0.000 0.998 112 I CA -0.208 61.099 61.300 0.013 0.000 1.137 112 I CB 1.597 39.610 38.000 0.022 0.000 1.310 112 I HN 0.229 nan 8.210 nan 0.000 0.445 113 S N 4.577 120.288 115.700 0.018 0.000 2.509 113 S HA 0.417 4.887 4.470 -0.001 0.000 0.297 113 S C -0.155 174.457 174.600 0.019 0.000 1.118 113 S CA -0.684 57.527 58.200 0.018 0.000 1.074 113 S CB 1.096 64.303 63.200 0.012 0.000 1.038 113 S HN 0.488 nan 8.310 nan 0.000 0.498 114 N N 2.152 120.863 118.700 0.018 0.000 2.458 114 N HA 0.257 4.996 4.740 -0.001 0.000 0.258 114 N C 0.039 175.548 175.510 -0.001 0.000 1.219 114 N CA 0.242 53.300 53.050 0.013 0.000 0.902 114 N CB 0.465 38.958 38.487 0.011 0.000 1.076 114 N HN 0.693 nan 8.380 nan 0.000 0.455 115 S N 0.287 115.980 115.700 -0.012 0.000 2.776 115 S HA 0.434 4.904 4.470 -0.001 0.000 0.292 115 S C 0.818 175.362 174.600 -0.093 0.000 1.187 115 S CA -0.797 57.383 58.200 -0.033 0.000 0.834 115 S CB 1.549 64.747 63.200 -0.003 0.000 1.199 115 S HN 0.334 nan 8.310 nan 0.000 0.514 116 K N 0.657 120.956 120.400 -0.168 0.000 2.034 116 K HA -0.158 4.162 4.320 -0.001 0.000 0.214 116 K C 1.022 177.309 176.600 -0.522 0.000 1.051 116 K CA 2.449 58.501 56.287 -0.391 0.000 0.931 116 K CB -0.716 31.438 32.500 -0.577 0.000 0.715 116 K HN 0.793 nan 8.250 nan 0.000 0.446 117 H N -1.591 117.448 119.070 -0.052 0.000 2.505 117 H HA 0.394 4.950 4.556 -0.001 0.000 0.286 117 H C -0.703 174.591 175.328 -0.056 0.000 1.072 117 H CA -0.220 55.780 56.048 -0.080 0.000 1.141 117 H CB 0.395 30.119 29.762 -0.063 0.000 1.550 117 H HN 0.008 nan 8.280 nan 0.000 0.547 118 I N 1.200 121.784 120.570 0.023 0.000 2.534 118 I HA 0.666 4.836 4.170 -0.001 0.000 0.288 118 I C -0.885 175.250 176.117 0.031 0.000 1.077 118 I CA -0.915 60.409 61.300 0.039 0.000 1.051 118 I CB 2.005 40.037 38.000 0.053 0.000 1.234 118 I HN 0.136 nan 8.210 nan 0.000 0.425 119 A N 7.675 130.532 122.820 0.060 0.000 2.573 119 A HA 0.733 5.053 4.320 -0.001 0.000 0.299 119 A C -3.059 174.613 177.584 0.147 0.000 1.060 119 A CA -0.992 51.095 52.037 0.083 0.000 0.736 119 A CB 1.721 20.761 19.000 0.066 0.000 1.280 119 A HN 0.358 nan 8.150 nan 0.000 0.401 120 P HA 0.432 nan 4.420 nan 0.000 0.274 120 P C -0.777 176.599 177.300 0.127 0.000 1.246 120 P CA -0.292 62.891 63.100 0.138 0.000 0.795 120 P CB 1.133 32.895 31.700 0.103 0.000 1.006 121 L N 1.310 122.561 121.223 0.046 0.000 2.376 121 L HA 0.246 4.586 4.340 -0.001 0.000 0.275 121 L C 0.598 177.451 176.870 -0.028 0.000 0.987 121 L CA -0.638 54.153 54.840 -0.082 0.000 0.828 121 L CB 1.785 43.557 42.059 -0.479 0.000 1.249 121 L HN 0.531 nan 8.230 nan 0.000 0.409 122 S N 4.574 120.290 115.700 0.026 0.000 2.580 122 S HA 0.321 4.791 4.470 -0.001 0.000 0.266 122 S C 0.134 174.823 174.600 0.149 0.000 1.354 122 S CA -0.648 57.595 58.200 0.073 0.000 1.008 122 S CB 0.724 63.958 63.200 0.056 0.000 0.898 122 S HN 0.541 nan 8.310 nan 0.000 0.555 123 L N 2.167 123.482 121.223 0.154 0.000 2.473 123 L HA 0.321 4.661 4.340 -0.001 0.000 0.268 123 L C -1.619 175.334 176.870 0.139 0.000 1.215 123 L CA -1.816 53.132 54.840 0.180 0.000 0.823 123 L CB -0.181 41.932 42.059 0.090 0.000 1.099 123 L HN 0.591 nan 8.230 nan 0.000 0.483 124 P HA 0.065 nan 4.420 nan 0.000 0.271 124 P C -0.853 176.586 177.300 0.230 0.000 1.216 124 P CA -0.318 62.876 63.100 0.157 0.000 0.776 124 P CB 1.074 32.867 31.700 0.156 0.000 0.881 128 P HA 0.372 nan 4.420 nan 0.000 0.272 128 P C -2.349 174.733 177.300 -0.365 0.000 1.223 128 P CA -0.909 61.681 63.100 -0.851 0.000 0.784 128 P CB -0.520 30.761 31.700 -0.698 0.000 0.923 132 V N 4.555 124.456 119.914 -0.021 0.000 2.694 132 V HA 0.435 4.555 4.120 -0.001 0.000 0.306 132 V C 1.907 177.997 176.094 -0.008 0.000 1.054 132 V CA 1.898 64.195 62.300 -0.006 0.000 1.161 132 V CB 0.397 32.224 31.823 0.006 0.000 0.916 132 V HN 1.832 nan 8.190 nan 0.000 0.490 133 G N 3.480 112.277 108.800 -0.005 0.000 2.213 133 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.236 133 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.236 133 G C 0.539 175.433 174.900 -0.010 0.000 0.991 133 G CA 0.237 45.334 45.100 -0.005 0.000 0.629 133 G HN 1.001 nan 8.290 nan 0.000 0.517 134 S N -0.228 115.462 115.700 -0.017 0.000 2.568 134 S HA 0.464 4.934 4.470 -0.001 0.000 0.282 134 S C 0.802 175.391 174.600 -0.019 0.000 1.338 134 S CA 0.157 58.345 58.200 -0.020 0.000 1.045 134 S CB 0.970 64.153 63.200 -0.029 0.000 0.873 134 S HN 0.910 nan 8.310 nan 0.000 0.516 135 V N 4.747 124.653 119.914 -0.015 0.000 2.498 135 V HA 0.342 4.461 4.120 -0.001 0.000 0.279 135 V C 0.177 176.262 176.094 -0.016 0.000 1.048 135 V CA -0.477 61.816 62.300 -0.011 0.000 0.967 135 V CB 0.295 32.116 31.823 -0.003 0.000 0.988 135 V HN 1.035 nan 8.190 nan 0.000 0.473 136 c N 4.870 123.456 118.600 -0.024 0.000 2.667 136 c HA 0.737 5.306 4.570 -0.001 0.000 0.323 136 c C 0.109 174.191 174.090 -0.015 0.000 1.214 136 c CA -1.073 55.236 56.329 -0.033 0.000 1.721 136 c CB 1.836 44.295 42.510 -0.085 0.000 2.275 136 c HN 0.929 nan 8.230 nan 0.000 0.491 137 R N 1.333 121.836 120.500 0.004 0.000 2.599 137 R HA 0.823 5.162 4.340 -0.001 0.000 0.295 137 R C -1.006 175.321 176.300 0.045 0.000 0.963 137 R CA -0.363 55.756 56.100 0.032 0.000 0.883 137 R CB 0.960 31.295 30.300 0.058 0.000 1.171 137 R HN 0.867 nan 8.270 nan 0.000 0.450 138 I N 1.758 122.362 120.570 0.056 0.000 2.797 138 I HA 0.648 4.817 4.170 -0.001 0.000 0.307 138 I C -0.565 175.595 176.117 0.073 0.000 1.033 138 I CA -1.212 60.140 61.300 0.088 0.000 1.071 138 I CB 2.161 40.233 38.000 0.120 0.000 1.255 138 I HN 0.670 nan 8.210 nan 0.000 0.445 139 M N 2.854 122.494 119.600 0.067 0.000 2.534 139 M HA 0.936 5.415 4.480 -0.001 0.000 0.280 139 M C -0.833 175.427 176.300 -0.068 0.000 1.217 139 M CA -0.369 54.914 55.300 -0.029 0.000 0.893 139 M CB 2.316 34.873 32.600 -0.072 0.000 1.730 139 M HN 1.016 nan 8.290 nan 0.000 0.483 140 G N 0.538 109.217 108.800 -0.202 0.000 2.316 140 G HA2 0.320 4.280 3.960 -0.001 0.000 0.296 140 G HA3 0.320 4.280 3.960 -0.001 0.000 0.296 140 G C -1.897 172.895 174.900 -0.180 0.000 1.399 140 G CA -0.789 44.208 45.100 -0.171 0.000 0.833 140 G HN 0.881 nan 8.290 nan 0.000 0.565 141 W N 1.219 122.601 121.300 0.136 0.000 3.194 141 W HA 0.382 5.043 4.660 0.000 0.000 0.408 141 W C 1.111 177.766 176.519 0.227 0.000 1.072 141 W CA -0.067 57.381 57.345 0.171 0.000 1.953 141 W CB 0.769 30.369 29.460 0.233 0.000 1.091 141 W HN 0.795 nan 8.180 nan 0.000 0.699 142 G N 0.691 109.710 108.800 0.365 0.000 2.651 142 G HA2 0.087 4.046 3.960 -0.001 0.000 0.260 142 G HA3 0.087 4.046 3.960 -0.001 0.000 0.260 142 G C 0.092 175.176 174.900 0.305 0.000 1.216 142 G CA -0.339 45.000 45.100 0.397 0.000 0.913 142 G HN -0.048 nan 8.290 nan 0.000 0.535 143 S N -1.127 114.703 115.700 0.215 0.000 2.558 143 S HA -0.037 4.433 4.470 -0.001 0.000 0.293 143 S C 1.493 176.005 174.600 -0.146 0.000 1.292 143 S CA 0.091 58.181 58.200 -0.183 0.000 1.063 143 S CB -0.161 62.851 63.200 -0.313 0.000 0.831 143 S HN 0.654 nan 8.310 nan 0.000 0.499 144 I N 2.248 122.671 120.570 -0.245 0.000 3.875 144 I HA 0.291 4.461 4.170 -0.001 0.000 0.329 144 I C 0.283 176.283 176.117 -0.196 0.000 1.295 144 I CA -0.495 60.638 61.300 -0.280 0.000 1.129 144 I CB -0.228 37.456 38.000 -0.527 0.000 1.008 144 I HN 0.521 nan 8.210 nan 0.000 0.413 145 T N -1.439 113.011 114.554 -0.173 0.000 2.824 145 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 145 T C -1.759 172.892 174.700 -0.082 0.000 0.993 145 T CA -1.835 60.192 62.100 -0.121 0.000 0.967 145 T CB 2.020 70.811 68.868 -0.128 0.000 0.960 145 T HN -0.131 nan 8.240 nan 0.000 0.441 146 P HA -0.097 nan 4.420 nan 0.000 0.216 146 P C 1.169 178.486 177.300 0.028 0.000 1.150 146 P CA 0.723 63.812 63.100 -0.018 0.000 0.837 146 P CB 0.183 31.870 31.700 -0.022 0.000 0.786 147 V N -0.120 119.796 119.914 0.002 0.000 2.695 147 V HA 0.080 4.200 4.120 -0.001 0.000 0.230 147 V C 1.578 177.656 176.094 -0.027 0.000 1.110 147 V CA 0.275 62.581 62.300 0.010 0.000 1.159 147 V CB -1.042 30.777 31.823 -0.008 0.000 0.875 147 V HN 0.012 nan 8.190 nan 0.000 0.502 148 K N 1.420 121.787 120.400 -0.055 0.000 2.319 148 K HA 0.053 4.373 4.320 -0.001 0.000 0.265 148 K C -0.264 176.251 176.600 -0.142 0.000 1.000 148 K CA 0.022 56.258 56.287 -0.084 0.000 0.943 148 K CB 0.442 32.896 32.500 -0.077 0.000 0.950 148 K HN 0.417 nan 8.250 nan 0.000 0.485 149 E N 1.786 121.869 120.200 -0.195 0.000 2.146 149 E HA 0.146 4.496 4.350 -0.001 0.000 0.282 149 E C -1.132 175.159 176.600 -0.516 0.000 0.989 149 E CA -0.357 55.800 56.400 -0.405 0.000 0.799 149 E CB 1.713 31.174 29.700 -0.398 0.000 1.088 149 E HN 0.443 nan 8.360 nan 0.000 0.397 150 T N 3.843 118.028 114.554 -0.616 0.000 2.930 150 T HA 0.303 4.653 4.350 -0.001 0.000 0.313 150 T C -0.897 173.510 174.700 -0.488 0.000 1.019 150 T CA -0.635 61.203 62.100 -0.436 0.000 1.004 150 T CB -0.018 68.702 68.868 -0.246 0.000 0.987 150 T HN 0.187 nan 8.240 nan 0.000 0.456 151 F N 5.272 125.209 119.950 -0.021 0.000 2.411 151 F HA 0.450 4.977 4.527 -0.001 0.000 0.350 151 F C -1.368 174.426 175.800 -0.011 0.000 1.114 151 F CA -2.460 55.538 58.000 -0.002 0.000 1.135 151 F CB 0.579 39.592 39.000 0.021 0.000 1.120 151 F HN 0.294 nan 8.300 nan 0.000 0.495 152 P HA 0.185 nan 4.420 nan 0.000 0.278 152 P C -0.341 177.074 177.300 0.192 0.000 1.258 152 P CA -0.341 62.845 63.100 0.142 0.000 0.811 152 P CB 1.567 33.341 31.700 0.122 0.000 1.063 153 D N -0.715 119.773 120.400 0.147 0.000 2.348 153 D HA 0.062 4.702 4.640 -0.001 0.000 0.211 153 D C 0.630 177.026 176.300 0.160 0.000 0.998 153 D CA 0.718 54.771 54.000 0.088 0.000 0.873 153 D CB 0.451 41.272 40.800 0.035 0.000 0.925 153 D HN 0.234 nan 8.370 nan 0.000 0.524 154 V N -1.676 118.350 119.914 0.186 0.000 2.914 154 V HA 0.581 4.700 4.120 -0.001 0.000 0.314 154 V C -2.869 173.184 176.094 -0.069 0.000 1.084 154 V CA -2.405 59.894 62.300 -0.002 0.000 0.963 154 V CB 2.494 34.214 31.823 -0.172 0.000 1.025 154 V HN -0.259 nan 8.190 nan 0.000 0.432 155 P HA 0.304 nan 4.420 nan 0.000 0.275 155 P C -1.619 175.487 177.300 -0.323 0.000 1.227 155 P CA 0.145 62.755 63.100 -0.817 0.000 0.781 155 P CB 0.575 31.364 31.700 -1.519 0.000 0.906 156 Y N 1.113 121.227 120.300 -0.310 0.000 2.419 156 Y HA 0.378 4.928 4.550 -0.001 0.000 0.328 156 Y C 0.661 176.480 175.900 -0.135 0.000 1.162 156 Y CA -0.222 57.784 58.100 -0.156 0.000 1.174 156 Y CB 1.356 39.768 38.460 -0.080 0.000 1.228 156 Y HN 0.400 nan 8.280 nan 0.000 0.473 157 c N 1.891 120.492 118.600 0.002 0.000 2.707 157 c HA 0.975 5.545 4.570 -0.001 0.000 0.313 157 c C -0.477 173.641 174.090 0.046 0.000 1.209 157 c CA -0.678 55.657 56.329 0.010 0.000 1.635 157 c CB 0.894 43.395 42.510 -0.015 0.000 2.206 157 c HN 0.890 nan 8.230 nan 0.000 0.485 158 A N 2.668 125.518 122.820 0.050 0.000 2.589 158 A HA 0.717 5.037 4.320 -0.001 0.000 0.296 158 A C -1.348 176.261 177.584 0.040 0.000 1.062 158 A CA -0.621 51.446 52.037 0.050 0.000 0.686 158 A CB 0.931 19.969 19.000 0.063 0.000 1.282 158 A HN 0.912 nan 8.150 nan 0.000 0.404 159 N N 0.432 119.151 118.700 0.032 0.000 2.421 159 N HA 0.716 5.456 4.740 -0.001 0.000 0.285 159 N C -0.254 175.268 175.510 0.019 0.000 1.027 159 N CA -0.450 52.614 53.050 0.023 0.000 0.918 159 N CB 1.588 40.086 38.487 0.019 0.000 1.152 159 N HN 0.729 nan 8.380 nan 0.000 0.485 160 I N -1.872 118.703 120.570 0.009 0.000 3.466 160 I HA 0.602 4.772 4.170 -0.001 0.000 0.311 160 I C -1.159 174.954 176.117 -0.007 0.000 1.155 160 I CA -1.118 60.186 61.300 0.007 0.000 0.959 160 I CB 2.008 40.017 38.000 0.015 0.000 1.332 160 I HN 0.246 nan 8.210 nan 0.000 0.483 161 N N 1.356 120.053 118.700 -0.005 0.000 2.335 161 N HA 0.487 5.227 4.740 -0.001 0.000 0.304 161 N C -1.378 174.123 175.510 -0.015 0.000 1.135 161 N CA -0.498 52.546 53.050 -0.010 0.000 0.817 161 N CB 2.705 41.192 38.487 0.001 0.000 1.294 161 N HN 0.518 nan 8.380 nan 0.000 0.497 162 L N 1.921 123.132 121.223 -0.020 0.000 2.313 162 L HA 0.364 4.704 4.340 -0.001 0.000 0.282 162 L C -0.603 176.273 176.870 0.010 0.000 1.092 162 L CA 0.029 54.860 54.840 -0.015 0.000 0.831 162 L CB -0.085 41.960 42.059 -0.024 0.000 1.159 162 L HN 0.367 nan 8.230 nan 0.000 0.442 163 L N 3.237 124.478 121.223 0.030 0.000 2.387 163 L HA 0.406 4.746 4.340 -0.001 0.000 0.266 163 L C 0.265 177.166 176.870 0.053 0.000 1.059 163 L CA -0.961 53.901 54.840 0.037 0.000 0.801 163 L CB 0.883 42.965 42.059 0.039 0.000 1.223 163 L HN 0.539 nan 8.230 nan 0.000 0.456 164 D N -0.242 120.185 120.400 0.046 0.000 2.425 164 D HA -0.089 4.551 4.640 -0.001 0.000 0.247 164 D C 0.882 177.233 176.300 0.086 0.000 1.147 164 D CA 0.320 54.358 54.000 0.063 0.000 0.879 164 D CB 0.939 41.765 40.800 0.043 0.000 1.179 164 D HN 0.539 nan 8.370 nan 0.000 0.456 165 H N 3.555 122.642 119.070 0.030 0.000 2.426 165 H HA -0.153 4.402 4.556 -0.001 0.000 0.298 165 H C 1.735 177.084 175.328 0.036 0.000 1.107 165 H CA 2.323 58.395 56.048 0.040 0.000 1.298 165 H CB 0.193 29.976 29.762 0.036 0.000 1.377 165 H HN 0.486 nan 8.280 nan 0.000 0.519 166 A N -0.230 122.599 122.820 0.015 0.000 2.024 166 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 166 A C 2.625 180.167 177.584 -0.070 0.000 1.164 166 A CA 1.585 53.603 52.037 -0.032 0.000 0.643 166 A CB -0.825 18.186 19.000 0.018 0.000 0.806 166 A HN 0.338 nan 8.150 nan 0.000 0.451 167 V N -1.130 118.753 119.914 -0.052 0.000 2.295 167 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 167 V C 2.605 178.662 176.094 -0.061 0.000 1.049 167 V CA 2.102 64.380 62.300 -0.037 0.000 1.024 167 V CB -1.223 30.595 31.823 -0.009 0.000 0.648 167 V HN 0.697 nan 8.190 nan 0.000 0.447 168 c N -0.741 117.795 118.600 -0.107 0.000 2.440 168 c HA -0.120 4.450 4.570 -0.001 0.000 0.278 168 c C 2.907 176.921 174.090 -0.128 0.000 1.295 168 c CA 0.531 56.800 56.329 -0.099 0.000 1.738 168 c CB -0.979 41.471 42.510 -0.099 0.000 1.987 168 c HN 0.560 nan 8.230 nan 0.000 0.492 169 Q N 0.645 120.304 119.800 -0.235 0.000 2.096 169 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 169 Q C 2.472 178.435 176.000 -0.062 0.000 0.982 169 Q CA 2.006 57.717 55.803 -0.154 0.000 0.850 169 Q CB -0.593 28.052 28.738 -0.155 0.000 0.901 169 Q HN 0.739 nan 8.270 nan 0.000 0.422 170 A N 0.211 123.000 122.820 -0.052 0.000 2.014 170 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 170 A C 1.888 179.466 177.584 -0.012 0.000 1.163 170 A CA 1.261 53.284 52.037 -0.023 0.000 0.652 170 A CB -0.422 18.567 19.000 -0.018 0.000 0.808 170 A HN 0.372 nan 8.150 nan 0.000 0.449 171 G N -0.804 107.988 108.800 -0.013 0.000 3.424 171 G HA2 0.402 4.361 3.960 -0.001 0.000 0.263 171 G HA3 0.402 4.361 3.960 -0.001 0.000 0.263 171 G C -1.564 173.349 174.900 0.022 0.000 1.310 171 G CA 0.031 45.133 45.100 0.003 0.000 1.089 171 G HN 0.498 nan 8.290 nan 0.000 0.534 172 P HA 0.085 nan 4.420 nan 0.000 0.501 172 P C 1.546 178.866 177.300 0.035 0.000 1.067 172 P CA -0.029 63.089 63.100 0.030 0.000 2.185 172 P CB 0.860 32.578 31.700 0.029 0.000 1.236 173 E N 0.531 120.763 120.200 0.054 0.000 2.347 173 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 173 E C 0.553 177.202 176.600 0.082 0.000 1.008 173 E CA 0.451 56.884 56.400 0.055 0.000 0.852 173 E CB -0.521 29.207 29.700 0.045 0.000 0.783 173 E HN 0.169 nan 8.360 nan 0.000 0.505 174 L N 2.724 123.992 121.223 0.074 0.000 2.515 174 L HA 0.174 4.513 4.340 -0.001 0.000 0.281 174 L C -0.389 176.508 176.870 0.046 0.000 1.131 174 L CA -0.064 54.848 54.840 0.121 0.000 0.905 174 L CB -0.113 41.998 42.059 0.086 0.000 1.246 174 L HN 0.015 nan 8.230 nan 0.000 0.463 175 L N 5.016 126.177 121.223 -0.105 0.000 2.371 175 L HA 0.317 4.657 4.340 -0.001 0.000 0.272 175 L C 1.678 178.394 176.870 -0.256 0.000 1.124 175 L CA -0.072 54.556 54.840 -0.354 0.000 0.816 175 L CB 0.924 42.504 42.059 -0.799 0.000 1.129 175 L HN 0.757 nan 8.230 nan 0.000 0.448 176 A N 1.883 124.626 122.820 -0.129 0.000 2.070 176 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 176 A C 1.884 179.405 177.584 -0.106 0.000 1.159 176 A CA 1.127 53.145 52.037 -0.032 0.000 0.656 176 A CB -0.354 18.636 19.000 -0.018 0.000 0.800 176 A HN 0.866 nan 8.150 nan 0.000 0.453 177 E N -0.599 119.469 120.200 -0.221 0.000 2.274 177 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 177 E C -0.441 176.126 176.600 -0.056 0.000 0.996 177 E CA 0.153 56.453 56.400 -0.168 0.000 0.840 177 E CB -0.660 28.922 29.700 -0.197 0.000 0.772 177 E HN 0.614 nan 8.360 nan 0.000 0.491 178 Y N 1.924 122.225 120.300 0.002 0.000 2.526 178 Y HA 0.158 4.708 4.550 -0.001 0.000 0.330 178 Y C 0.883 176.795 175.900 0.021 0.000 1.156 178 Y CA -0.625 57.484 58.100 0.016 0.000 1.419 178 Y CB 0.293 38.763 38.460 0.016 0.000 1.250 178 Y HN -0.206 nan 8.280 nan 0.000 0.540 179 R N 2.347 122.975 120.500 0.214 0.000 2.419 179 R HA 0.274 4.613 4.340 -0.001 0.000 0.305 179 R C -0.063 176.346 176.300 0.181 0.000 1.242 179 R CA -0.233 55.948 56.100 0.136 0.000 1.105 179 R CB -0.086 30.273 30.300 0.098 0.000 1.116 179 R HN 0.768 nan 8.270 nan 0.000 0.523 180 T N -0.949 113.700 114.554 0.158 0.000 2.907 180 T HA 0.630 4.979 4.350 -0.001 0.000 0.290 180 T C -0.188 174.639 174.700 0.212 0.000 1.066 180 T CA -0.915 61.306 62.100 0.201 0.000 1.012 180 T CB 1.486 70.498 68.868 0.241 0.000 1.184 180 T HN 0.171 nan 8.240 nan 0.000 0.522 181 L N 0.141 121.516 121.223 0.252 0.000 2.341 181 L HA 0.699 5.039 4.340 -0.001 0.000 0.267 181 L C -0.516 176.537 176.870 0.305 0.000 1.009 181 L CA -1.151 53.835 54.840 0.242 0.000 0.819 181 L CB 2.234 44.394 42.059 0.167 0.000 1.323 181 L HN 0.886 nan 8.230 nan 0.000 0.425 182 c N 2.439 121.184 118.600 0.241 0.000 2.301 182 c HA 0.892 5.461 4.570 -0.001 0.000 0.323 182 c C -0.048 174.137 174.090 0.158 0.000 1.265 182 c CA -0.291 56.163 56.329 0.208 0.000 1.503 182 c CB 0.010 42.596 42.510 0.126 0.000 2.195 182 c HN 0.842 nan 8.230 nan 0.000 0.477 183 A N 4.553 127.502 122.820 0.215 0.000 2.422 183 A HA 1.010 5.330 4.320 -0.001 0.000 0.302 183 A C -0.093 177.578 177.584 0.145 0.000 1.041 183 A CA 0.369 52.466 52.037 0.100 0.000 0.708 183 A CB 1.388 20.309 19.000 -0.132 0.000 1.257 183 A HN 1.996 nan 8.150 nan 0.000 0.414 184 G N -0.171 108.672 108.800 0.072 0.000 2.360 184 G HA2 0.508 4.467 3.960 -0.001 0.000 0.276 184 G HA3 0.508 4.467 3.960 -0.001 0.000 0.276 184 G C -0.104 174.818 174.900 0.037 0.000 1.256 184 G CA 0.274 45.414 45.100 0.066 0.000 0.890 184 G HN 1.536 nan 8.290 nan 0.000 0.486 185 I N -2.793 117.796 120.570 0.031 0.000 3.474 185 I HA 0.740 4.910 4.170 -0.001 0.000 0.278 185 I C 0.964 177.092 176.117 0.017 0.000 0.889 185 I CA 0.072 61.384 61.300 0.021 0.000 2.435 185 I CB 0.242 38.254 38.000 0.018 0.000 1.593 185 I HN 0.925 nan 8.210 nan 0.000 0.477 186 G N -0.928 107.877 108.800 0.008 0.000 2.613 186 G HA2 0.488 4.448 3.960 -0.001 0.000 0.303 186 G HA3 0.488 4.448 3.960 -0.001 0.000 0.303 186 G C 0.595 175.500 174.900 0.008 0.000 1.312 186 G CA -0.315 44.789 45.100 0.007 0.000 1.036 186 G HN 1.293 nan 8.290 nan 0.000 0.513 187 G N -1.378 107.425 108.800 0.005 0.000 2.232 187 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.226 187 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.226 187 G C 0.292 175.199 174.900 0.012 0.000 0.996 187 G CA 0.544 45.648 45.100 0.006 0.000 0.626 187 G HN 0.740 nan 8.290 nan 0.000 0.509 188 K N 0.540 120.951 120.400 0.018 0.000 2.471 188 K HA 0.636 4.955 4.320 -0.001 0.000 0.252 188 K C -1.448 175.174 176.600 0.037 0.000 0.938 188 K CA -0.711 55.594 56.287 0.029 0.000 0.796 188 K CB 2.403 34.923 32.500 0.035 0.000 1.161 188 K HN 0.176 nan 8.250 nan 0.000 0.425 189 D N 0.530 120.955 120.400 0.041 0.000 2.755 189 D HA 0.116 4.756 4.640 -0.001 0.000 0.277 189 D C -1.163 175.170 176.300 0.056 0.000 1.261 189 D CA -0.312 53.719 54.000 0.053 0.000 0.759 189 D CB 1.445 42.251 40.800 0.010 0.000 1.279 189 D HN 0.453 nan 8.370 nan 0.000 0.420 190 T N -1.393 113.206 114.554 0.074 0.000 2.874 190 T HA 0.664 5.014 4.350 -0.001 0.000 0.281 190 T C 0.297 174.996 174.700 -0.002 0.000 0.994 190 T CA -0.473 61.668 62.100 0.068 0.000 1.015 190 T CB 1.230 70.157 68.868 0.098 0.000 1.028 190 T HN 0.546 nan 8.240 nan 0.000 0.523 191 c N -0.245 118.370 118.600 0.025 0.000 3.311 191 c HA 0.820 5.390 4.570 -0.001 0.000 0.366 191 c C 1.040 175.203 174.090 0.122 0.000 1.694 191 c CA -0.223 56.109 56.329 0.006 0.000 1.244 191 c CB 0.826 43.341 42.510 0.008 0.000 2.038 191 c HN 1.330 nan 8.230 nan 0.000 0.436 192 G N 0.566 109.503 108.800 0.228 0.000 2.150 192 G HA2 0.413 4.373 3.960 -0.001 0.000 0.250 192 G HA3 0.413 4.373 3.960 -0.001 0.000 0.250 192 G C 1.165 176.299 174.900 0.390 0.000 1.179 192 G CA 0.783 46.079 45.100 0.326 0.000 0.934 192 G HN 2.294 nan 8.290 nan 0.000 0.453 193 G N 2.197 111.182 108.800 0.309 0.000 2.195 193 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.224 193 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.224 193 G C 0.747 175.790 174.900 0.237 0.000 0.990 193 G CA 0.540 45.808 45.100 0.281 0.000 0.639 193 G HN 0.620 nan 8.290 nan 0.000 0.514 194 D N 0.949 121.471 120.400 0.203 0.000 2.354 194 D HA 0.182 4.822 4.640 -0.001 0.000 0.209 194 D C 1.331 177.707 176.300 0.126 0.000 1.015 194 D CA 0.625 54.725 54.000 0.168 0.000 0.867 194 D CB 0.177 41.064 40.800 0.144 0.000 0.933 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.373 115.396 115.700 0.116 0.000 2.561 195 S HA 0.257 4.727 4.470 -0.001 0.000 0.294 195 S C 1.607 176.182 174.600 -0.041 0.000 1.294 195 S CA 0.872 59.117 58.200 0.075 0.000 1.055 195 S CB 0.906 64.191 63.200 0.141 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.923 110.693 108.800 -0.050 0.000 2.253 196 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.251 196 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.251 196 G C 0.446 175.356 174.900 0.016 0.000 0.998 196 G CA 0.010 45.039 45.100 -0.118 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 1.077 109.931 108.800 0.091 0.000 2.634 197 G HA2 0.575 4.535 3.960 -0.001 0.000 0.255 197 G HA3 0.575 4.535 3.960 -0.001 0.000 0.255 197 G C -1.810 173.231 174.900 0.235 0.000 1.205 197 G CA -0.113 45.082 45.100 0.157 0.000 0.884 197 G HN 0.400 nan 8.290 nan 0.000 0.549 198 P HA 0.310 nan 4.420 nan 0.000 0.284 198 P C -1.068 176.394 177.300 0.269 0.000 1.258 198 P CA -0.613 62.671 63.100 0.307 0.000 0.824 198 P CB 1.958 33.721 31.700 0.104 0.000 1.038 199 L N 3.358 124.741 121.223 0.266 0.000 2.319 199 L HA 0.488 4.827 4.340 -0.001 0.000 0.281 199 L C -0.849 176.075 176.870 0.090 0.000 1.005 199 L CA -0.545 54.332 54.840 0.062 0.000 0.828 199 L CB 0.281 42.242 42.059 -0.163 0.000 1.227 199 L HN 0.213 nan 8.230 nan 0.000 0.415 200 I N 5.217 125.821 120.570 0.057 0.000 2.330 200 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 200 I C -0.769 175.355 176.117 0.012 0.000 1.001 200 I CA -0.366 60.964 61.300 0.050 0.000 1.193 200 I CB 1.090 39.121 38.000 0.053 0.000 1.345 200 I HN 0.558 nan 8.210 nan 0.000 0.461 201 c N 5.842 124.441 118.600 -0.001 0.000 2.455 201 c HA 0.523 5.093 4.570 -0.001 0.000 0.320 201 c C 0.271 174.355 174.090 -0.010 0.000 1.226 201 c CA -0.813 55.506 56.329 -0.017 0.000 1.569 201 c CB 0.610 43.097 42.510 -0.040 0.000 2.200 201 c HN 0.925 nan 8.230 nan 0.000 0.491 208 Q N 0.046 119.854 119.800 0.015 0.000 2.306 208 Q HA 0.489 4.829 4.340 -0.001 0.000 0.265 208 Q C -1.142 174.909 176.000 0.085 0.000 1.022 208 Q CA -1.207 54.618 55.803 0.037 0.000 0.853 208 Q CB 2.330 31.084 28.738 0.027 0.000 1.327 208 Q HN 0.090 nan 8.270 nan 0.000 0.449 209 F N 2.988 122.887 119.950 -0.084 0.000 2.541 209 F HA 0.064 4.591 4.527 -0.001 0.000 0.347 209 F C 0.460 176.260 175.800 -0.001 0.000 1.242 209 F CA 0.229 58.181 58.000 -0.079 0.000 1.123 209 F CB 0.174 39.112 39.000 -0.102 0.000 1.354 209 F HN 0.492 nan 8.300 nan 0.000 0.621 210 Q N 3.658 123.443 119.800 -0.026 0.000 2.392 210 Q HA 0.307 4.646 4.340 -0.001 0.000 0.219 210 Q C 0.879 176.789 176.000 -0.150 0.000 0.895 210 Q CA 0.610 56.344 55.803 -0.117 0.000 0.929 210 Q CB 1.035 29.742 28.738 -0.052 0.000 1.077 210 Q HN 0.723 nan 8.270 nan 0.000 0.532 211 G N 0.078 108.825 108.800 -0.088 0.000 2.682 211 G HA2 0.659 4.618 3.960 -0.001 0.000 0.290 211 G HA3 0.659 4.618 3.960 -0.001 0.000 0.290 211 G C -1.413 173.620 174.900 0.222 0.000 1.425 211 G CA -0.638 44.483 45.100 0.036 0.000 0.807 211 G HN 0.012 nan 8.290 nan 0.000 0.482 212 I N 0.804 121.539 120.570 0.275 0.000 2.436 212 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 212 I C -0.004 176.295 176.117 0.303 0.000 1.010 212 I CA -1.060 60.420 61.300 0.301 0.000 1.098 212 I CB 2.235 40.342 38.000 0.179 0.000 1.266 212 I HN 0.127 nan 8.210 nan 0.000 0.434 213 V N 5.072 125.159 119.914 0.288 0.000 2.475 213 V HA -0.054 4.065 4.120 -0.001 0.000 0.292 213 V C 0.988 177.102 176.094 0.033 0.000 1.003 213 V CA 0.778 63.122 62.300 0.074 0.000 1.120 213 V CB 0.668 32.562 31.823 0.119 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 3.861 119.515 115.700 -0.077 0.000 2.931 214 S HA 0.251 4.721 4.470 -0.001 0.000 0.251 214 S C -0.184 174.468 174.600 0.088 0.000 1.078 214 S CA -0.030 58.219 58.200 0.082 0.000 0.835 214 S CB 0.336 63.559 63.200 0.038 0.000 0.798 214 S HN 0.674 nan 8.310 nan 0.000 0.495 215 Y N -0.415 119.763 120.300 -0.203 0.000 2.609 215 Y HA 0.629 5.178 4.550 -0.001 0.000 0.336 215 Y C -0.178 175.612 175.900 -0.183 0.000 1.129 215 Y CA 0.016 58.008 58.100 -0.180 0.000 1.040 215 Y CB 1.484 39.852 38.460 -0.155 0.000 1.310 215 Y HN 0.356 nan 8.280 nan 0.000 0.460 216 G N 0.858 109.353 108.800 -0.508 0.000 2.554 216 G HA2 0.687 4.646 3.960 -0.001 0.000 0.306 216 G HA3 0.687 4.646 3.960 -0.001 0.000 0.306 216 G C -2.056 172.536 174.900 -0.513 0.000 1.320 216 G CA -0.268 44.602 45.100 -0.383 0.000 0.800 216 G HN 0.965 nan 8.290 nan 0.000 0.481 217 A N -0.910 121.702 122.820 -0.347 0.000 2.344 217 A HA 0.917 5.236 4.320 -0.001 0.000 0.307 217 A C -1.034 176.338 177.584 -0.353 0.000 1.151 217 A CA -0.644 51.227 52.037 -0.278 0.000 0.842 217 A CB 1.416 20.329 19.000 -0.146 0.000 1.350 217 A HN 0.726 nan 8.150 nan 0.000 0.459 218 H N 0.727 119.736 119.070 -0.101 0.000 2.667 218 H HA 0.427 4.983 4.556 -0.000 0.000 0.353 218 H C -2.199 173.099 175.328 -0.050 0.000 1.072 218 H CA -1.001 55.005 56.048 -0.070 0.000 1.214 218 H CB 1.664 31.386 29.762 -0.066 0.000 1.600 218 H HN 0.666 nan 8.280 nan 0.000 0.527 219 P HA 0.059 nan 4.420 nan 0.000 0.271 219 P C -0.241 177.012 177.300 -0.079 0.000 1.233 219 P CA -0.383 62.752 63.100 0.058 0.000 0.789 219 P CB 0.793 32.512 31.700 0.032 0.000 0.951 220 c N 2.034 120.560 118.600 -0.123 0.000 2.428 220 c HA 0.317 4.887 4.570 -0.001 0.000 0.362 220 c C 0.409 174.449 174.090 -0.083 0.000 1.114 220 c CA 0.237 56.462 56.329 -0.173 0.000 1.473 220 c CB -2.241 40.167 42.510 -0.170 0.000 2.003 220 c HN 0.487 nan 8.230 nan 0.000 0.526 221 Q N 0.317 120.098 119.800 -0.031 0.000 2.872 221 Q HA 0.173 4.513 4.340 -0.001 0.000 0.221 221 Q C 0.694 176.688 176.000 -0.010 0.000 0.998 221 Q CA -0.126 55.665 55.803 -0.019 0.000 1.078 221 Q CB 0.782 29.506 28.738 -0.023 0.000 1.890 221 Q HN 0.633 nan 8.270 nan 0.000 0.512 222 G N 2.421 111.219 108.800 -0.004 0.000 2.476 222 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 222 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 222 G C -0.565 174.336 174.900 0.003 0.000 1.164 222 G CA 1.246 46.347 45.100 0.002 0.000 0.768 222 G HN 0.497 nan 8.290 nan 0.000 0.560 223 P HA 0.102 nan 4.420 nan 0.000 0.237 223 P C 0.039 177.339 177.300 -0.000 0.000 1.178 223 P CA 0.775 63.875 63.100 0.000 0.000 0.766 223 P CB 0.321 32.020 31.700 -0.001 0.000 0.876 224 K N 1.316 121.714 120.400 -0.004 0.000 2.762 224 K HA 0.302 4.622 4.320 -0.001 0.000 0.180 224 K C -2.428 174.170 176.600 -0.004 0.000 1.067 224 K CA -1.709 54.574 56.287 -0.007 0.000 0.973 224 K CB 1.416 33.902 32.500 -0.023 0.000 1.290 224 K HN 0.153 nan 8.250 nan 0.000 0.604 225 P HA 0.008 nan 4.420 nan 0.000 0.275 225 P C 0.323 177.659 177.300 0.059 0.000 1.270 225 P CA -0.170 62.960 63.100 0.049 0.000 0.791 225 P CB 0.621 32.362 31.700 0.068 0.000 1.089 226 G N -0.320 108.556 108.800 0.126 0.000 2.503 226 G HA2 0.497 4.457 3.960 -0.001 0.000 0.257 226 G HA3 0.497 4.457 3.960 -0.001 0.000 0.257 226 G C -0.409 174.546 174.900 0.091 0.000 1.214 226 G CA -0.694 44.441 45.100 0.057 0.000 0.839 226 G HN 0.387 nan 8.290 nan 0.000 0.559 227 I N 0.845 121.337 120.570 -0.130 0.000 2.378 227 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 227 I C -1.053 174.926 176.117 -0.231 0.000 0.992 227 I CA -0.623 60.685 61.300 0.013 0.000 1.154 227 I CB 1.623 39.686 38.000 0.105 0.000 1.315 227 I HN 0.339 nan 8.210 nan 0.000 0.448 228 Y N 2.751 123.118 120.300 0.112 0.000 2.499 228 Y HA 0.363 4.913 4.550 -0.000 0.000 0.347 228 Y C 0.474 176.427 175.900 0.088 0.000 0.987 228 Y CA -1.045 57.115 58.100 0.099 0.000 1.044 228 Y CB 1.812 40.326 38.460 0.091 0.000 1.245 228 Y HN 0.373 nan 8.280 nan 0.000 0.461 229 T N 2.388 117.059 114.554 0.194 0.000 2.870 229 T HA -0.008 4.341 4.350 -0.001 0.000 0.300 229 T C 0.209 174.994 174.700 0.142 0.000 0.989 229 T CA -0.380 61.793 62.100 0.123 0.000 1.139 229 T CB -0.024 68.853 68.868 0.015 0.000 0.920 229 T HN 0.413 nan 8.240 nan 0.000 0.537 230 N N 3.559 122.371 118.700 0.186 0.000 2.421 230 N HA 0.020 4.759 4.740 -0.001 0.000 0.260 230 N C 1.118 176.757 175.510 0.215 0.000 1.173 230 N CA -0.111 53.045 53.050 0.177 0.000 0.960 230 N CB 0.355 38.947 38.487 0.175 0.000 1.273 230 N HN 0.338 nan 8.380 nan 0.000 0.497 231 V N 4.314 124.264 119.914 0.060 0.000 2.343 231 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 231 V C 1.888 178.043 176.094 0.102 0.000 1.051 231 V CA 1.302 63.592 62.300 -0.016 0.000 1.036 231 V CB -0.934 30.618 31.823 -0.451 0.000 0.654 231 V HN 0.609 nan 8.190 nan 0.000 0.451 232 F N 1.762 121.691 119.950 -0.036 0.000 2.120 232 F HA -0.246 4.281 4.527 0.001 0.000 0.300 232 F C 2.043 177.845 175.800 0.004 0.000 1.095 232 F CA 2.092 60.079 58.000 -0.022 0.000 1.249 232 F CB -0.365 38.614 39.000 -0.036 0.000 0.995 232 F HN 0.223 nan 8.300 nan 0.000 0.480 233 D N -1.447 118.984 120.400 0.050 0.000 2.309 233 D HA -0.171 4.468 4.640 -0.001 0.000 0.212 233 D C 1.267 177.378 176.300 -0.315 0.000 0.968 233 D CA 1.227 55.130 54.000 -0.162 0.000 0.882 233 D CB -0.284 40.411 40.800 -0.176 0.000 0.918 233 D HN 0.426 nan 8.370 nan 0.000 0.503 234 Y N -0.626 119.634 120.300 -0.067 0.000 2.467 234 Y HA 0.071 4.620 4.550 -0.001 0.000 0.250 234 Y C 2.213 178.135 175.900 0.036 0.000 1.155 234 Y CA 0.123 58.245 58.100 0.036 0.000 1.249 234 Y CB -0.164 38.371 38.460 0.125 0.000 1.146 234 Y HN -0.057 nan 8.280 nan 0.000 0.524 235 T N -2.425 112.120 114.554 -0.014 0.000 2.759 235 T HA -0.267 4.082 4.350 -0.001 0.000 0.269 235 T C 1.553 176.203 174.700 -0.082 0.000 1.042 235 T CA 1.908 63.957 62.100 -0.084 0.000 1.140 235 T CB -0.275 68.456 68.868 -0.229 0.000 0.864 235 T HN 0.318 nan 8.240 nan 0.000 0.455 236 D N 0.173 120.520 120.400 -0.087 0.000 2.084 236 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 236 D C 1.715 178.019 176.300 0.008 0.000 0.990 236 D CA 1.220 55.184 54.000 -0.061 0.000 0.826 236 D CB -0.616 40.146 40.800 -0.064 0.000 0.971 236 D HN 0.569 nan 8.370 nan 0.000 0.453 237 W N 1.046 122.296 121.300 -0.083 0.000 2.338 237 W HA -0.137 4.523 4.660 -0.001 0.000 0.304 237 W C 1.941 178.405 176.519 -0.091 0.000 1.212 237 W CA 1.598 58.915 57.345 -0.045 0.000 1.264 237 W CB -0.417 29.069 29.460 0.044 0.000 1.142 237 W HN 0.060 nan 8.180 nan 0.000 0.512 238 I N 0.396 120.856 120.570 -0.183 0.000 2.142 238 I HA -0.369 3.801 4.170 -0.001 0.000 0.240 238 I C 2.563 178.352 176.117 -0.546 0.000 1.078 238 I CA 1.842 62.847 61.300 -0.491 0.000 1.343 238 I CB -0.953 36.923 38.000 -0.205 0.000 1.046 238 I HN 0.063 nan 8.210 nan 0.000 0.405 239 Q N 0.387 119.981 119.800 -0.344 0.000 2.181 239 Q HA -0.208 4.132 4.340 -0.001 0.000 0.205 239 Q C 2.349 178.147 176.000 -0.337 0.000 0.980 239 Q CA 1.363 56.971 55.803 -0.325 0.000 0.862 239 Q CB -0.169 28.448 28.738 -0.202 0.000 0.905 239 Q HN 0.470 nan 8.270 nan 0.000 0.429 240 R N 0.237 120.553 120.500 -0.306 0.000 2.092 240 R HA -0.036 4.304 4.340 -0.001 0.000 0.231 240 R C 1.910 178.000 176.300 -0.350 0.000 1.119 240 R CA 0.907 56.855 56.100 -0.253 0.000 0.970 240 R CB -0.071 30.137 30.300 -0.154 0.000 0.864 240 R HN 0.299 nan 8.270 nan 0.000 0.440 241 N N 0.775 119.123 118.700 -0.588 0.000 2.216 241 N HA -0.077 4.663 4.740 -0.001 0.000 0.183 241 N C 1.851 176.918 175.510 -0.737 0.000 1.017 241 N CA 1.078 53.691 53.050 -0.728 0.000 0.861 241 N CB 0.042 37.807 38.487 -1.204 0.000 0.986 241 N HN 0.208 nan 8.380 nan 0.000 0.428 242 I N 1.163 121.199 120.570 -0.890 0.000 2.315 242 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 242 I C 2.228 178.133 176.117 -0.353 0.000 1.117 242 I CA 0.612 61.374 61.300 -0.896 0.000 1.404 242 I CB -0.206 37.190 38.000 -1.007 0.000 1.071 242 I HN 0.031 nan 8.210 nan 0.000 0.419 243 A N 0.276 122.923 122.820 -0.288 0.000 2.067 243 A HA 0.120 4.440 4.320 -0.001 0.000 0.219 243 A C 1.772 179.308 177.584 -0.079 0.000 1.158 243 A CA 1.311 53.260 52.037 -0.146 0.000 0.661 243 A CB -0.501 18.419 19.000 -0.134 0.000 0.801 243 A HN 0.590 nan 8.150 nan 0.000 0.452 244 G N -0.853 107.895 108.800 -0.088 0.000 2.157 244 G HA2 0.012 3.971 3.960 -0.001 0.000 0.118 244 G HA3 0.012 3.971 3.960 -0.001 0.000 0.118 244 G C -1.396 173.508 174.900 0.006 0.000 1.032 244 G CA -0.048 45.048 45.100 -0.005 0.000 0.697 244 G HN 0.785 nan 8.290 nan 0.000 0.495 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 245 P CB 0.000 31.668 31.700 -0.053 0.000 0.726