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 2ixl_1_B DATA FIRST_RESID 3 DATA SEQUENCE ENFFGKTLAA RPVEAIPGML EFDIPVHGDN RGWFKENFQK EKMLPLGFPE DATA SEQUENCE SFFAEGKLQN NVSFSRKNVL RGLHAEPWDK YISVADGGKV LGTWVDLREG DATA SEQUENCE ETFGNTYQTV IDASKSIFVP RGVANGFQVL SDFVAYSYLV NDYWALELKP DATA SEQUENCE KYAFVNYADP SLDIKWENLE EAEVSEADEN HPFLKDVKPL RKEDL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.649 176.600 0.081 0.000 1.382 3 E CA 0.000 56.451 56.400 0.085 0.000 0.976 3 E CB 0.000 29.774 29.700 0.124 0.000 0.812 4 N N 1.686 120.431 118.700 0.074 0.000 2.646 4 N HA 0.195 4.971 4.740 0.060 0.000 0.303 4 N C -0.506 175.037 175.510 0.055 0.000 1.921 4 N CA -0.125 52.955 53.050 0.049 0.000 0.872 4 N CB 0.556 39.062 38.487 0.033 0.000 1.327 4 N HN 0.245 nan 8.380 nan 0.000 0.492 5 F N 0.751 120.600 119.950 -0.169 0.000 2.495 5 F HA 0.505 5.066 4.527 0.057 0.000 0.272 5 F C -0.402 175.151 175.800 -0.412 0.000 0.919 5 F CA -0.239 57.538 58.000 -0.373 0.000 1.178 5 F CB 0.430 39.073 39.000 -0.595 0.000 1.030 5 F HN -0.159 nan 8.300 nan 0.000 0.777 6 F N 1.060 120.969 119.950 -0.068 0.000 2.382 6 F HA 0.460 5.019 4.527 0.055 0.000 0.331 6 F C 1.457 177.169 175.800 -0.146 0.000 1.121 6 F CA 0.370 58.265 58.000 -0.176 0.000 1.183 6 F CB 0.922 39.932 39.000 0.016 0.000 1.207 6 F HN 0.282 nan 8.300 nan 0.000 0.555 7 G N 1.387 110.204 108.800 0.029 0.000 2.153 7 G HA2 -0.294 3.702 3.960 0.060 0.000 0.252 7 G HA3 -0.294 3.702 3.960 0.060 0.000 0.252 7 G C 0.018 174.907 174.900 -0.019 0.000 0.994 7 G CA -0.417 44.695 45.100 0.021 0.000 0.698 7 G HN 0.558 nan 8.290 nan 0.000 0.521 8 K N 0.704 121.054 120.400 -0.083 0.000 2.355 8 K HA 0.365 4.721 4.320 0.060 0.000 0.270 8 K C 0.667 177.244 176.600 -0.037 0.000 1.003 8 K CA 0.223 56.473 56.287 -0.061 0.000 0.957 8 K CB 0.444 32.888 32.500 -0.094 0.000 0.939 8 K HN 0.130 nan 8.250 nan 0.000 0.482 9 T N 2.810 117.359 114.554 -0.009 0.000 2.851 9 T HA 0.057 4.443 4.350 0.060 0.000 0.298 9 T C -0.018 174.690 174.700 0.013 0.000 0.977 9 T CA -0.555 61.550 62.100 0.007 0.000 1.126 9 T CB 0.338 69.213 68.868 0.012 0.000 0.916 9 T HN 0.271 nan 8.240 nan 0.000 0.529 10 L N 3.940 125.178 121.223 0.025 0.000 2.534 10 L HA 0.450 4.826 4.340 0.060 0.000 0.271 10 L C 0.035 176.948 176.870 0.071 0.000 1.178 10 L CA 0.553 55.425 54.840 0.053 0.000 0.907 10 L CB -0.906 41.180 42.059 0.045 0.000 1.164 10 L HN 0.827 nan 8.230 nan 0.000 0.482 11 A N 4.253 127.137 122.820 0.107 0.000 2.612 11 A HA 0.934 5.290 4.320 0.060 0.000 0.293 11 A C -1.441 176.162 177.584 0.031 0.000 1.075 11 A CA -0.187 51.887 52.037 0.061 0.000 0.680 11 A CB 1.208 20.216 19.000 0.013 0.000 1.279 11 A HN 1.214 nan 8.150 nan 0.000 0.411 12 A N 0.824 123.577 122.820 -0.110 0.000 2.386 12 A HA 0.896 5.252 4.320 0.060 0.000 0.311 12 A C -0.429 176.986 177.584 -0.281 0.000 1.068 12 A CA -0.608 51.189 52.037 -0.401 0.000 0.743 12 A CB 1.281 19.907 19.000 -0.622 0.000 1.258 12 A HN 0.803 nan 8.150 nan 0.000 0.429 13 R N 1.769 122.079 120.500 -0.316 0.000 2.686 13 R HA 0.581 4.957 4.340 0.060 0.000 0.283 13 R C -2.838 173.313 176.300 -0.248 0.000 0.978 13 R CA -1.746 54.223 56.100 -0.218 0.000 0.897 13 R CB 2.650 32.855 30.300 -0.157 0.000 1.192 13 R HN 0.582 nan 8.270 nan 0.000 0.457 14 P HA 0.137 nan 4.420 nan 0.000 0.276 14 P C -0.676 176.468 177.300 -0.261 0.000 1.261 14 P CA -0.402 62.573 63.100 -0.208 0.000 0.800 14 P CB 0.920 32.527 31.700 -0.155 0.000 1.066 15 V N 2.286 122.019 119.914 -0.301 0.000 2.313 15 V HA 0.097 4.253 4.120 0.060 0.000 0.278 15 V C 1.710 177.640 176.094 -0.273 0.000 1.017 15 V CA -0.097 61.946 62.300 -0.427 0.000 0.823 15 V CB 0.446 31.902 31.823 -0.612 0.000 1.010 15 V HN 0.597 nan 8.190 nan 0.000 0.443 16 E N 3.561 123.630 120.200 -0.218 0.000 2.097 16 E HA -0.270 4.116 4.350 0.060 0.000 0.196 16 E C 2.112 178.650 176.600 -0.104 0.000 1.000 16 E CA 1.693 58.014 56.400 -0.132 0.000 0.804 16 E CB 0.130 29.772 29.700 -0.098 0.000 0.740 16 E HN 0.848 nan 8.360 nan 0.000 0.454 17 A N 0.485 123.239 122.820 -0.111 0.000 2.066 17 A HA -0.017 4.339 4.320 0.060 0.000 0.218 17 A C 1.254 178.805 177.584 -0.055 0.000 1.157 17 A CA 0.584 52.585 52.037 -0.060 0.000 0.670 17 A CB 0.099 19.084 19.000 -0.024 0.000 0.804 17 A HN 0.115 nan 8.150 nan 0.000 0.453 18 I N 0.565 121.080 120.570 -0.090 0.000 2.563 18 I HA 0.236 4.442 4.170 0.060 0.000 0.276 18 I C -2.850 173.220 176.117 -0.078 0.000 1.074 18 I CA -2.117 59.142 61.300 -0.069 0.000 1.124 18 I CB 1.928 39.890 38.000 -0.064 0.000 1.225 18 I HN -0.083 nan 8.210 nan 0.000 0.482 19 P HA 0.086 nan 4.420 nan 0.000 0.264 19 P C 1.028 178.314 177.300 -0.024 0.000 1.183 19 P CA 0.892 63.968 63.100 -0.040 0.000 0.763 19 P CB 0.733 32.421 31.700 -0.019 0.000 0.807 20 G N 2.074 110.863 108.800 -0.018 0.000 2.268 20 G HA2 -0.300 3.696 3.960 0.060 0.000 0.240 20 G HA3 -0.300 3.696 3.960 0.060 0.000 0.240 20 G C 0.250 175.202 174.900 0.087 0.000 1.010 20 G CA 0.095 45.218 45.100 0.038 0.000 0.618 20 G HN 0.595 nan 8.290 nan 0.000 0.516 21 M N 1.132 120.723 119.600 -0.015 0.000 2.243 21 M HA 0.664 5.180 4.480 0.060 0.000 0.341 21 M C -0.259 175.998 176.300 -0.072 0.000 1.130 21 M CA 0.192 55.458 55.300 -0.057 0.000 1.162 21 M CB 0.439 32.902 32.600 -0.228 0.000 1.497 21 M HN 0.206 nan 8.290 nan 0.000 0.456 22 L N 3.425 124.639 121.223 -0.016 0.000 2.401 22 L HA 0.517 4.893 4.340 0.060 0.000 0.266 22 L C -0.888 175.884 176.870 -0.164 0.000 0.991 22 L CA -0.625 54.119 54.840 -0.160 0.000 0.818 22 L CB 2.226 44.159 42.059 -0.211 0.000 1.321 22 L HN 0.662 nan 8.230 nan 0.000 0.413 23 E N 2.032 122.058 120.200 -0.290 0.000 2.176 23 E HA 0.527 4.913 4.350 0.060 0.000 0.267 23 E C -1.740 174.717 176.600 -0.239 0.000 0.893 23 E CA -0.558 55.757 56.400 -0.142 0.000 0.761 23 E CB 1.244 30.892 29.700 -0.088 0.000 1.133 23 E HN 0.311 nan 8.360 nan 0.000 0.409 24 F N 2.227 122.215 119.950 0.064 0.000 2.480 24 F HA 0.312 4.880 4.527 0.067 0.000 0.329 24 F C 0.153 175.969 175.800 0.027 0.000 1.091 24 F CA -0.876 57.167 58.000 0.070 0.000 0.972 24 F CB 1.411 40.501 39.000 0.151 0.000 1.150 24 F HN 0.316 nan 8.300 nan 0.000 0.467 25 D N 3.500 124.004 120.400 0.174 0.000 2.249 25 D HA 0.333 5.009 4.640 0.060 0.000 0.246 25 D C -0.271 176.070 176.300 0.069 0.000 1.114 25 D CA 0.058 54.103 54.000 0.075 0.000 0.854 25 D CB 1.442 42.255 40.800 0.023 0.000 1.132 25 D HN 0.119 nan 8.370 nan 0.000 0.461 26 I N 3.604 124.162 120.570 -0.021 0.000 2.378 26 I HA 0.244 4.450 4.170 0.060 0.000 0.291 26 I C -2.308 173.700 176.117 -0.181 0.000 0.992 26 I CA -2.667 58.592 61.300 -0.068 0.000 1.154 26 I CB 1.388 39.339 38.000 -0.081 0.000 1.315 26 I HN -0.089 nan 8.210 nan 0.000 0.448 27 P HA 0.139 nan 4.420 nan 0.000 0.267 27 P C -0.628 176.397 177.300 -0.458 0.000 1.209 27 P CA 0.025 62.952 63.100 -0.288 0.000 0.763 27 P CB 0.597 32.186 31.700 -0.186 0.000 0.816 28 V N 4.899 124.485 119.914 -0.546 0.000 2.444 28 V HA 0.275 4.431 4.120 0.060 0.000 0.294 28 V C -0.269 175.699 176.094 -0.209 0.000 1.022 28 V CA -0.573 61.443 62.300 -0.473 0.000 0.850 28 V CB 1.112 32.398 31.823 -0.894 0.000 0.992 28 V HN 0.533 nan 8.190 nan 0.000 0.426 29 H N 2.422 121.655 119.070 0.273 0.000 2.541 29 H HA 0.651 5.240 4.556 0.054 0.000 0.316 29 H C 0.534 176.044 175.328 0.302 0.000 1.043 29 H CA -0.029 56.168 56.048 0.249 0.000 1.232 29 H CB 1.630 31.510 29.762 0.198 0.000 1.406 29 H HN 0.862 nan 8.280 nan 0.000 0.469 30 G N 2.218 111.095 108.800 0.127 0.000 2.389 30 G HA2 0.472 4.468 3.960 0.060 0.000 0.328 30 G HA3 0.472 4.468 3.960 0.060 0.000 0.328 30 G C -0.797 174.074 174.900 -0.048 0.000 1.133 30 G CA -0.394 44.676 45.100 -0.049 0.000 0.891 30 G HN 0.739 nan 8.290 nan 0.000 0.485 31 D N -1.521 118.904 120.400 0.043 0.000 3.057 31 D HA 0.086 4.762 4.640 0.060 0.000 0.328 31 D C 0.983 177.306 176.300 0.039 0.000 1.317 31 D CA -0.559 53.454 54.000 0.022 0.000 0.973 31 D CB -0.062 40.761 40.800 0.038 0.000 1.424 31 D HN 0.330 nan 8.370 nan 0.000 0.569 32 N N -0.014 118.703 118.700 0.029 0.000 2.453 32 N HA -0.111 4.665 4.740 0.060 0.000 0.183 32 N C 1.054 176.586 175.510 0.037 0.000 1.041 32 N CA 0.688 53.755 53.050 0.029 0.000 0.900 32 N CB -0.030 38.468 38.487 0.017 0.000 0.961 32 N HN 0.344 nan 8.380 nan 0.000 0.443 33 R N -0.439 120.089 120.500 0.046 0.000 2.237 33 R HA 0.260 4.636 4.340 0.060 0.000 0.195 33 R C 1.074 177.394 176.300 0.035 0.000 0.956 33 R CA 0.610 56.731 56.100 0.036 0.000 1.029 33 R CB 0.473 30.794 30.300 0.036 0.000 0.972 33 R HN 0.387 nan 8.270 nan 0.000 0.493 34 G N 0.156 109.003 108.800 0.080 0.000 2.249 34 G HA2 -0.064 3.932 3.960 0.060 0.000 0.089 34 G HA3 -0.064 3.932 3.960 0.060 0.000 0.089 34 G C -1.691 173.376 174.900 0.279 0.000 1.206 34 G CA -0.318 44.830 45.100 0.080 0.000 1.190 34 G HN 0.218 nan 8.290 nan 0.000 0.454 35 W N -1.435 120.018 121.300 0.255 0.000 3.025 35 W HA 0.795 5.492 4.660 0.061 0.000 0.343 35 W C -2.249 174.465 176.519 0.325 0.000 1.246 35 W CA -1.542 56.001 57.345 0.331 0.000 1.178 35 W CB 1.184 30.947 29.460 0.505 0.000 1.463 35 W HN 0.788 nan 8.180 nan 0.000 0.578 36 F N 2.748 123.102 119.950 0.672 0.000 2.581 36 F HA 0.549 5.085 4.527 0.016 0.000 0.311 36 F C -1.040 175.031 175.800 0.452 0.000 1.113 36 F CA -0.763 57.527 58.000 0.484 0.000 0.935 36 F CB 1.915 41.093 39.000 0.296 0.000 1.232 36 F HN 0.377 nan 8.300 nan 0.000 0.445 37 K N 3.438 123.822 120.400 -0.026 0.000 2.469 37 K HA 0.452 4.808 4.320 0.060 0.000 0.254 37 K C -1.683 174.840 176.600 -0.129 0.000 0.939 37 K CA -0.941 55.368 56.287 0.037 0.000 0.812 37 K CB 2.100 34.575 32.500 -0.040 0.000 1.301 37 K HN 0.588 nan 8.250 nan 0.000 0.433 38 E N 2.394 122.662 120.200 0.114 0.000 1.865 38 E HA -0.023 4.363 4.350 0.060 0.000 0.269 38 E C 0.084 176.695 176.600 0.018 0.000 1.177 38 E CA -0.190 56.254 56.400 0.073 0.000 0.932 38 E CB 0.505 30.269 29.700 0.107 0.000 1.066 38 E HN 0.630 nan 8.360 nan 0.000 0.405 39 N N 3.205 121.923 118.700 0.030 0.000 2.166 39 N HA -0.132 4.644 4.740 0.060 0.000 0.186 39 N C -0.197 175.441 175.510 0.213 0.000 1.019 39 N CA 0.925 54.036 53.050 0.102 0.000 0.856 39 N CB 0.246 38.804 38.487 0.118 0.000 0.993 39 N HN 0.302 nan 8.380 nan 0.000 0.426 40 F N 0.660 120.587 119.950 -0.040 0.000 2.581 40 F HA 0.407 4.964 4.527 0.049 0.000 0.311 40 F C -1.371 174.298 175.800 -0.218 0.000 1.113 40 F CA -0.775 57.082 58.000 -0.239 0.000 0.935 40 F CB 1.691 40.490 39.000 -0.334 0.000 1.232 40 F HN -0.179 nan 8.300 nan 0.000 0.445 41 Q N 6.573 125.663 119.800 -1.183 0.000 2.350 41 Q HA 0.166 4.542 4.340 0.060 0.000 0.255 41 Q C 0.026 175.387 176.000 -1.066 0.000 0.951 41 Q CA -0.288 55.026 55.803 -0.816 0.000 0.751 41 Q CB 2.222 30.732 28.738 -0.381 0.000 1.296 41 Q HN 1.054 nan 8.270 nan 0.000 0.453 42 K N 2.624 122.465 120.400 -0.932 0.000 2.026 42 K HA -0.191 4.165 4.320 0.060 0.000 0.208 42 K C 1.335 177.689 176.600 -0.410 0.000 1.048 42 K CA 1.892 57.768 56.287 -0.686 0.000 0.929 42 K CB 0.278 32.588 32.500 -0.316 0.000 0.713 42 K HN 0.607 nan 8.250 nan 0.000 0.439 43 E N 0.435 120.455 120.200 -0.299 0.000 2.110 43 E HA -0.188 4.198 4.350 0.060 0.000 0.193 43 E C 1.542 178.040 176.600 -0.171 0.000 0.988 43 E CA 1.355 57.641 56.400 -0.190 0.000 0.804 43 E CB 0.219 29.834 29.700 -0.143 0.000 0.745 43 E HN 0.254 nan 8.360 nan 0.000 0.458 44 K N -0.610 119.660 120.400 -0.218 0.000 2.243 44 K HA 0.028 4.384 4.320 0.060 0.000 0.201 44 K C 1.987 178.495 176.600 -0.153 0.000 1.051 44 K CA 0.913 57.103 56.287 -0.162 0.000 0.970 44 K CB 0.131 32.538 32.500 -0.155 0.000 0.755 44 K HN 0.221 nan 8.250 nan 0.000 0.465 45 M N 0.362 119.800 119.600 -0.270 0.000 2.466 45 M HA 0.039 4.555 4.480 0.060 0.000 0.265 45 M C 1.852 178.159 176.300 0.012 0.000 1.122 45 M CA 0.723 55.910 55.300 -0.187 0.000 1.157 45 M CB -0.002 32.273 32.600 -0.542 0.000 1.352 45 M HN 0.045 nan 8.290 nan 0.000 0.464 46 L N 0.571 121.780 121.223 -0.024 0.000 2.013 46 L HA -0.186 4.190 4.340 0.060 0.000 0.212 46 L C -0.420 176.492 176.870 0.070 0.000 1.073 46 L CA 1.660 56.550 54.840 0.083 0.000 0.753 46 L CB -2.243 39.848 42.059 0.053 0.000 0.890 46 L HN 0.183 nan 8.230 nan 0.000 0.432 47 P HA -0.134 nan 4.420 nan 0.000 0.222 47 P C 1.594 178.919 177.300 0.042 0.000 1.147 47 P CA 1.195 64.310 63.100 0.025 0.000 0.790 47 P CB 0.072 31.775 31.700 0.004 0.000 0.780 48 L N -2.781 118.489 121.223 0.080 0.000 2.591 48 L HA 0.280 4.656 4.340 0.060 0.000 0.228 48 L C 1.545 178.465 176.870 0.082 0.000 1.133 48 L CA 0.709 55.606 54.840 0.095 0.000 0.880 48 L CB -0.551 41.618 42.059 0.184 0.000 1.033 48 L HN 0.137 nan 8.230 nan 0.000 0.450 49 G N -0.401 108.456 108.800 0.095 0.000 2.211 49 G HA2 -0.288 3.708 3.960 0.060 0.000 0.201 49 G HA3 -0.288 3.708 3.960 0.060 0.000 0.201 49 G C 0.170 175.098 174.900 0.047 0.000 0.997 49 G CA -0.608 44.516 45.100 0.040 0.000 0.652 49 G HN 0.146 nan 8.290 nan 0.000 0.500 50 F N 4.776 124.753 119.950 0.046 0.000 2.590 50 F HA 0.421 4.988 4.527 0.066 0.000 0.389 50 F C -1.128 174.591 175.800 -0.135 0.000 1.049 50 F CA -1.059 56.889 58.000 -0.087 0.000 1.199 50 F CB 0.662 39.646 39.000 -0.028 0.000 1.058 50 F HN 0.015 nan 8.300 nan 0.000 0.556 51 P HA 0.009 nan 4.420 nan 0.000 0.271 51 P C 0.032 177.423 177.300 0.151 0.000 1.226 51 P CA 0.090 63.088 63.100 -0.170 0.000 0.765 51 P CB 0.932 32.449 31.700 -0.305 0.000 0.835 52 E N 1.854 122.196 120.200 0.237 0.000 2.171 52 E HA -0.187 4.199 4.350 0.060 0.000 0.197 52 E C 1.813 178.629 176.600 0.359 0.000 0.997 52 E CA 1.871 58.489 56.400 0.364 0.000 0.810 52 E CB -0.157 29.675 29.700 0.220 0.000 0.738 52 E HN 0.587 nan 8.360 nan 0.000 0.467 53 S N 0.589 116.412 115.700 0.204 0.000 2.465 53 S HA -0.196 4.310 4.470 0.060 0.000 0.241 53 S C 1.757 176.444 174.600 0.146 0.000 1.000 53 S CA 0.616 58.909 58.200 0.154 0.000 0.964 53 S CB -0.561 62.697 63.200 0.096 0.000 0.763 53 S HN 0.336 nan 8.310 nan 0.000 0.512 54 F N 1.822 121.759 119.950 -0.021 0.000 2.202 54 F HA 0.025 4.586 4.527 0.058 0.000 0.301 54 F C 1.163 176.778 175.800 -0.308 0.000 1.082 54 F CA 1.151 59.034 58.000 -0.195 0.000 1.313 54 F CB -0.283 38.525 39.000 -0.320 0.000 1.024 54 F HN 0.230 nan 8.300 nan 0.000 0.495 55 F N -0.577 119.512 119.950 0.232 0.000 2.693 55 F HA 0.326 4.886 4.527 0.055 0.000 0.303 55 F C 2.055 177.880 175.800 0.042 0.000 1.097 55 F CA 0.284 58.357 58.000 0.122 0.000 1.330 55 F CB -0.848 38.274 39.000 0.204 0.000 1.067 55 F HN 0.017 nan 8.300 nan 0.000 0.565 56 A N 0.531 123.432 122.820 0.134 0.000 1.948 56 A HA -0.216 4.140 4.320 0.060 0.000 0.220 56 A C 1.975 179.596 177.584 0.061 0.000 1.177 56 A CA 1.937 54.032 52.037 0.096 0.000 0.636 56 A CB -0.419 18.617 19.000 0.060 0.000 0.815 56 A HN 0.473 nan 8.150 nan 0.000 0.449 57 E N -2.243 117.967 120.200 0.017 0.000 2.481 57 E HA 0.314 4.700 4.350 0.060 0.000 0.198 57 E C 1.035 177.650 176.600 0.026 0.000 1.027 57 E CA 0.225 56.629 56.400 0.007 0.000 0.900 57 E CB 0.191 29.869 29.700 -0.037 0.000 0.993 57 E HN 0.722 nan 8.360 nan 0.000 0.482 58 G N 2.479 111.312 108.800 0.054 0.000 2.155 58 G HA2 -0.328 3.668 3.960 0.060 0.000 0.257 58 G HA3 -0.328 3.668 3.960 0.060 0.000 0.257 58 G C 0.040 174.976 174.900 0.061 0.000 0.983 58 G CA 0.325 45.478 45.100 0.089 0.000 0.676 58 G HN 0.145 nan 8.290 nan 0.000 0.528 59 K N -0.502 119.868 120.400 -0.051 0.000 2.205 59 K HA 0.672 5.028 4.320 0.060 0.000 0.279 59 K C -0.498 176.000 176.600 -0.170 0.000 1.027 59 K CA -0.592 55.610 56.287 -0.141 0.000 0.932 59 K CB 1.718 33.937 32.500 -0.469 0.000 1.032 59 K HN 0.194 nan 8.250 nan 0.000 0.466 60 L N 2.447 123.669 121.223 -0.001 0.000 2.505 60 L HA 0.272 4.648 4.340 0.060 0.000 0.266 60 L C -1.583 175.360 176.870 0.121 0.000 0.954 60 L CA -0.115 54.742 54.840 0.028 0.000 0.852 60 L CB 2.073 44.198 42.059 0.109 0.000 1.282 60 L HN 0.724 nan 8.230 nan 0.000 0.403 61 Q N 3.227 123.043 119.800 0.025 0.000 2.359 61 Q HA 0.511 4.886 4.340 0.060 0.000 0.274 61 Q C -1.726 174.252 176.000 -0.037 0.000 1.074 61 Q CA -0.741 55.077 55.803 0.025 0.000 0.810 61 Q CB 2.038 30.778 28.738 0.004 0.000 1.342 61 Q HN 0.665 nan 8.270 nan 0.000 0.427 62 N N 2.736 121.404 118.700 -0.054 0.000 2.442 62 N HA 0.353 5.129 4.740 0.060 0.000 0.274 62 N C -1.651 173.755 175.510 -0.174 0.000 1.002 62 N CA -0.374 52.617 53.050 -0.099 0.000 0.910 62 N CB 0.982 39.449 38.487 -0.033 0.000 1.244 62 N HN 0.532 nan 8.380 nan 0.000 0.492 63 N N 1.632 120.108 118.700 -0.374 0.000 2.466 63 N HA 0.505 5.281 4.740 0.060 0.000 0.294 63 N C -1.141 174.243 175.510 -0.210 0.000 1.129 63 N CA -0.365 52.454 53.050 -0.384 0.000 0.931 63 N CB 1.973 40.022 38.487 -0.729 0.000 1.193 63 N HN 0.194 nan 8.380 nan 0.000 0.500 64 V N 0.465 120.371 119.914 -0.013 0.000 2.638 64 V HA 0.479 4.635 4.120 0.060 0.000 0.306 64 V C -0.277 175.952 176.094 0.225 0.000 1.052 64 V CA -0.840 61.542 62.300 0.138 0.000 0.885 64 V CB 1.663 33.543 31.823 0.095 0.000 0.999 64 V HN 0.826 nan 8.190 nan 0.000 0.424 65 S N 3.876 119.790 115.700 0.357 0.000 2.537 65 S HA 0.840 5.346 4.470 0.060 0.000 0.301 65 S C -1.140 173.692 174.600 0.387 0.000 1.092 65 S CA -0.578 57.825 58.200 0.339 0.000 1.048 65 S CB 2.065 65.482 63.200 0.362 0.000 1.053 65 S HN 0.565 nan 8.310 nan 0.000 0.501 66 F N 1.629 121.675 119.950 0.160 0.000 2.493 66 F HA 0.712 5.277 4.527 0.064 0.000 0.329 66 F C -0.537 175.369 175.800 0.176 0.000 1.126 66 F CA -0.258 57.834 58.000 0.154 0.000 0.937 66 F CB 1.820 40.875 39.000 0.093 0.000 1.146 66 F HN 0.757 nan 8.300 nan 0.000 0.442 67 S N 4.951 120.508 115.700 -0.239 0.000 2.549 67 S HA 0.646 5.152 4.470 0.060 0.000 0.280 67 S C -0.847 173.633 174.600 -0.201 0.000 1.109 67 S CA -1.086 57.039 58.200 -0.124 0.000 0.905 67 S CB 2.274 65.490 63.200 0.026 0.000 1.081 67 S HN 0.778 nan 8.310 nan 0.000 0.477 68 R N 0.354 120.760 120.500 -0.157 0.000 2.553 68 R HA 0.599 4.975 4.340 0.060 0.000 0.263 68 R C -0.404 175.725 176.300 -0.285 0.000 1.066 68 R CA -0.925 54.983 56.100 -0.320 0.000 1.135 68 R CB 0.301 30.422 30.300 -0.300 0.000 1.148 68 R HN 0.366 nan 8.270 nan 0.000 0.558 69 K N 1.169 121.353 120.400 -0.360 0.000 2.530 69 K HA -0.173 4.183 4.320 0.060 0.000 0.280 69 K C -0.348 176.139 176.600 -0.189 0.000 1.004 69 K CA 1.091 57.234 56.287 -0.239 0.000 1.071 69 K CB -0.027 32.328 32.500 -0.243 0.000 0.876 69 K HN 0.875 nan 8.250 nan 0.000 0.487 70 N N 0.701 119.307 118.700 -0.156 0.000 2.972 70 N HA -0.205 4.571 4.740 0.060 0.000 0.225 70 N C -0.784 174.592 175.510 -0.224 0.000 0.883 70 N CA 1.062 54.014 53.050 -0.164 0.000 1.010 70 N CB -1.546 36.853 38.487 -0.147 0.000 1.052 70 N HN 0.318 nan 8.380 nan 0.000 0.598 71 V N 1.759 121.537 119.914 -0.227 0.000 2.694 71 V HA 0.047 4.203 4.120 0.060 0.000 0.306 71 V C 0.852 176.688 176.094 -0.430 0.000 1.054 71 V CA 0.517 62.641 62.300 -0.294 0.000 1.161 71 V CB 0.752 32.437 31.823 -0.231 0.000 0.916 71 V HN 0.251 nan 8.190 nan 0.000 0.490 72 L N 7.009 127.879 121.223 -0.589 0.000 2.376 72 L HA 0.605 4.981 4.340 0.060 0.000 0.275 72 L C -0.263 176.076 176.870 -0.886 0.000 0.987 72 L CA -0.536 53.800 54.840 -0.840 0.000 0.828 72 L CB 1.148 42.602 42.059 -1.008 0.000 1.249 72 L HN 0.603 nan 8.230 nan 0.000 0.409 73 R N 3.952 123.809 120.500 -1.072 0.000 2.494 73 R HA 0.863 5.239 4.340 0.060 0.000 0.305 73 R C -0.417 175.414 176.300 -0.782 0.000 0.959 73 R CA -0.527 55.055 56.100 -0.863 0.000 0.864 73 R CB 1.984 31.730 30.300 -0.923 0.000 1.159 73 R HN 0.850 nan 8.270 nan 0.000 0.446 74 G N 1.731 110.120 108.800 -0.686 0.000 2.369 74 G HA2 0.057 4.053 3.960 0.060 0.000 0.295 74 G HA3 0.057 4.053 3.960 0.060 0.000 0.295 74 G C -1.820 172.971 174.900 -0.182 0.000 1.298 74 G CA -1.109 43.537 45.100 -0.757 0.000 0.940 74 G HN 0.335 nan 8.290 nan 0.000 0.536 75 L N 0.984 122.239 121.223 0.053 0.000 2.296 75 L HA 0.594 4.970 4.340 0.060 0.000 0.286 75 L C -0.079 176.894 176.870 0.171 0.000 1.023 75 L CA -0.691 54.132 54.840 -0.028 0.000 0.812 75 L CB 1.525 43.628 42.059 0.074 0.000 1.223 75 L HN 0.629 nan 8.230 nan 0.000 0.421 76 H N 2.514 121.655 119.070 0.118 0.000 2.547 76 H HA 0.583 5.174 4.556 0.059 0.000 0.342 76 H C -0.381 174.893 175.328 -0.090 0.000 1.048 76 H CA -0.887 55.229 56.048 0.113 0.000 1.204 76 H CB 1.924 31.837 29.762 0.252 0.000 1.493 76 H HN 0.672 nan 8.280 nan 0.000 0.511 77 A N 3.440 126.158 122.820 -0.170 0.000 3.105 77 A HA 0.218 4.574 4.320 0.060 0.000 0.297 77 A C -0.146 177.150 177.584 -0.480 0.000 0.977 77 A CA -0.669 51.215 52.037 -0.255 0.000 1.020 77 A CB -0.268 18.631 19.000 -0.168 0.000 1.098 77 A HN 0.725 nan 8.150 nan 0.000 0.497 78 E N 1.621 121.398 120.200 -0.706 0.000 2.422 78 E HA 0.174 4.560 4.350 0.060 0.000 0.260 78 E C -2.011 173.888 176.600 -1.168 0.000 1.108 78 E CA -1.169 54.493 56.400 -1.230 0.000 0.943 78 E CB 0.590 29.098 29.700 -1.986 0.000 0.961 78 E HN 0.293 nan 8.360 nan 0.000 0.443 79 P HA 0.056 nan 4.420 nan 0.000 0.225 79 P C -1.527 175.682 177.300 -0.152 0.000 1.768 79 P CA 0.004 62.854 63.100 -0.417 0.000 0.943 79 P CB -0.794 30.812 31.700 -0.156 0.000 1.936 80 W N -0.819 120.413 121.300 -0.114 0.000 3.005 80 W HA 0.479 5.176 4.660 0.062 0.000 0.343 80 W C -1.073 175.407 176.519 -0.066 0.000 1.243 80 W CA -0.927 56.358 57.345 -0.100 0.000 1.186 80 W CB 0.089 29.478 29.460 -0.118 0.000 1.453 80 W HN -0.275 nan 8.180 nan 0.000 0.575 81 D N 1.447 121.992 120.400 0.242 0.000 2.283 81 D HA 0.390 5.066 4.640 0.060 0.000 0.248 81 D C -0.701 175.786 176.300 0.310 0.000 1.072 81 D CA -0.328 53.758 54.000 0.143 0.000 0.929 81 D CB 1.549 42.503 40.800 0.256 0.000 1.182 81 D HN 0.321 nan 8.370 nan 0.000 0.433 82 K N 0.883 121.325 120.400 0.070 0.000 2.427 82 K HA 0.280 4.636 4.320 0.060 0.000 0.252 82 K C -1.329 175.349 176.600 0.130 0.000 0.931 82 K CA -0.874 55.555 56.287 0.237 0.000 0.793 82 K CB 2.320 34.965 32.500 0.242 0.000 1.211 82 K HN 0.372 nan 8.250 nan 0.000 0.426 83 Y N 3.782 124.178 120.300 0.160 0.000 2.345 83 Y HA 0.494 5.076 4.550 0.054 0.000 0.331 83 Y C -1.186 174.793 175.900 0.132 0.000 0.959 83 Y CA -0.844 57.349 58.100 0.155 0.000 1.204 83 Y CB 0.645 39.193 38.460 0.146 0.000 1.135 83 Y HN 0.492 nan 8.280 nan 0.000 0.477 84 I N 4.850 125.200 120.570 -0.365 0.000 2.530 84 I HA 0.627 4.833 4.170 0.060 0.000 0.297 84 I C -0.215 175.591 176.117 -0.518 0.000 1.011 84 I CA -0.528 60.552 61.300 -0.366 0.000 1.107 84 I CB 2.064 39.913 38.000 -0.252 0.000 1.285 84 I HN 0.600 nan 8.210 nan 0.000 0.436 85 S N 3.095 118.499 115.700 -0.493 0.000 2.672 85 S HA 0.647 5.153 4.470 0.060 0.000 0.271 85 S C -1.625 172.789 174.600 -0.310 0.000 1.171 85 S CA -0.503 57.492 58.200 -0.341 0.000 0.817 85 S CB 1.748 64.807 63.200 -0.236 0.000 1.150 85 S HN 0.230 nan 8.310 nan 0.000 0.478 86 V N 2.226 122.065 119.914 -0.124 0.000 2.472 86 V HA 0.711 4.867 4.120 0.060 0.000 0.290 86 V C 0.954 177.109 176.094 0.102 0.000 1.037 86 V CA 0.199 62.498 62.300 -0.001 0.000 0.908 86 V CB 1.122 32.981 31.823 0.060 0.000 0.985 86 V HN 1.049 nan 8.190 nan 0.000 0.454 87 A N 3.007 125.923 122.820 0.159 0.000 2.303 87 A HA 0.280 4.636 4.320 0.060 0.000 0.217 87 A C 0.648 178.418 177.584 0.311 0.000 1.205 87 A CA 0.379 52.547 52.037 0.218 0.000 0.875 87 A CB -0.162 18.920 19.000 0.135 0.000 0.910 87 A HN 0.873 nan 8.150 nan 0.000 0.501 88 D N -2.569 118.030 120.400 0.333 0.000 2.808 88 D HA 0.386 5.062 4.640 0.060 0.000 0.249 88 D C 1.059 177.647 176.300 0.480 0.000 1.151 88 D CA 0.257 54.460 54.000 0.340 0.000 1.089 88 D CB -0.017 40.930 40.800 0.244 0.000 1.295 88 D HN -0.100 nan 8.370 nan 0.000 0.631 89 G N -1.223 107.791 108.800 0.357 0.000 3.181 89 G HA2 0.400 4.396 3.960 0.060 0.000 0.219 89 G HA3 0.400 4.396 3.960 0.060 0.000 0.219 89 G C 0.692 175.676 174.900 0.139 0.000 1.182 89 G CA 0.165 45.434 45.100 0.282 0.000 0.791 89 G HN 0.572 nan 8.290 nan 0.000 0.537 90 G N -0.424 108.475 108.800 0.165 0.000 2.525 90 G HA2 0.552 4.548 3.960 0.060 0.000 0.287 90 G HA3 0.552 4.548 3.960 0.060 0.000 0.287 90 G C -0.579 174.366 174.900 0.074 0.000 1.350 90 G CA -0.668 44.497 45.100 0.110 0.000 1.039 90 G HN 0.275 nan 8.290 nan 0.000 0.513 91 K N -1.481 118.953 120.400 0.056 0.000 2.543 91 K HA 0.489 4.845 4.320 0.060 0.000 0.255 91 K C -1.138 175.496 176.600 0.056 0.000 0.934 91 K CA -0.728 55.587 56.287 0.047 0.000 0.810 91 K CB 2.282 34.794 32.500 0.020 0.000 1.315 91 K HN 0.633 nan 8.250 nan 0.000 0.433 92 V N 0.974 120.931 119.914 0.072 0.000 3.040 92 V HA 0.645 4.801 4.120 0.060 0.000 0.312 92 V C -1.350 174.801 176.094 0.096 0.000 1.115 92 V CA -1.170 61.193 62.300 0.105 0.000 0.998 92 V CB 1.714 33.613 31.823 0.127 0.000 1.042 92 V HN 0.700 nan 8.190 nan 0.000 0.433 93 L N 3.815 125.103 121.223 0.108 0.000 2.268 93 L HA 0.803 5.179 4.340 0.060 0.000 0.289 93 L C 0.671 177.557 176.870 0.027 0.000 1.064 93 L CA 0.545 55.420 54.840 0.058 0.000 0.824 93 L CB 0.221 42.317 42.059 0.062 0.000 1.202 93 L HN 1.092 nan 8.230 nan 0.000 0.433 94 G N 3.255 112.004 108.800 -0.085 0.000 2.415 94 G HA2 0.531 4.527 3.960 0.060 0.000 0.269 94 G HA3 0.531 4.527 3.960 0.060 0.000 0.269 94 G C -0.731 173.577 174.900 -0.987 0.000 1.209 94 G CA -0.208 44.628 45.100 -0.440 0.000 0.835 94 G HN 0.591 nan 8.290 nan 0.000 0.534 95 T N 2.037 115.764 114.554 -1.379 0.000 2.971 95 T HA 0.486 4.872 4.350 0.060 0.000 0.304 95 T C -1.231 172.755 174.700 -1.191 0.000 1.038 95 T CA -0.375 61.075 62.100 -1.083 0.000 1.007 95 T CB 1.221 69.564 68.868 -0.874 0.000 1.055 95 T HN 0.532 nan 8.240 nan 0.000 0.451 96 W N 1.961 123.216 121.300 -0.075 0.000 2.883 96 W HA 0.650 5.344 4.660 0.057 0.000 0.335 96 W C -1.238 175.244 176.519 -0.063 0.000 1.083 96 W CA -0.871 56.459 57.345 -0.027 0.000 1.233 96 W CB 1.839 31.321 29.460 0.037 0.000 1.412 96 W HN 0.297 nan 8.180 nan 0.000 0.490 97 V N 2.141 122.114 119.914 0.098 0.000 2.483 97 V HA 0.079 4.235 4.120 0.060 0.000 0.297 97 V C -0.246 175.827 176.094 -0.034 0.000 1.027 97 V CA -0.607 61.684 62.300 -0.016 0.000 0.855 97 V CB 1.823 33.590 31.823 -0.093 0.000 0.995 97 V HN 0.366 nan 8.190 nan 0.000 0.424 98 D N 4.012 124.370 120.400 -0.070 0.000 2.339 98 D HA 0.241 4.917 4.640 0.060 0.000 0.256 98 D C 0.506 176.698 176.300 -0.180 0.000 1.214 98 D CA 0.193 54.149 54.000 -0.073 0.000 0.877 98 D CB 1.351 42.126 40.800 -0.042 0.000 1.111 98 D HN 0.497 nan 8.370 nan 0.000 0.478 99 L N 3.437 124.622 121.223 -0.063 0.000 2.728 99 L HA 0.240 4.616 4.340 0.060 0.000 0.238 99 L C 1.033 178.095 176.870 0.321 0.000 1.143 99 L CA -0.242 54.625 54.840 0.045 0.000 0.937 99 L CB 0.145 42.245 42.059 0.069 0.000 1.225 99 L HN 0.067 nan 8.230 nan 0.000 0.507 100 R N 1.700 122.330 120.500 0.216 0.000 2.490 100 R HA 0.128 4.504 4.340 0.060 0.000 0.280 100 R C 0.290 176.728 176.300 0.230 0.000 1.077 100 R CA -0.367 55.838 56.100 0.176 0.000 1.065 100 R CB 0.648 31.000 30.300 0.087 0.000 1.003 100 R HN 0.182 nan 8.270 nan 0.000 0.470 101 E N 1.427 121.690 120.200 0.104 0.000 2.415 101 E HA 0.333 4.719 4.350 0.060 0.000 0.263 101 E C 0.344 176.971 176.600 0.046 0.000 0.995 101 E CA -0.003 56.410 56.400 0.023 0.000 0.915 101 E CB 0.702 30.382 29.700 -0.034 0.000 0.951 101 E HN 0.741 nan 8.360 nan 0.000 0.449 102 G N 2.504 111.330 108.800 0.043 0.000 2.293 102 G HA2 -0.173 3.823 3.960 0.060 0.000 0.282 102 G HA3 -0.173 3.823 3.960 0.060 0.000 0.282 102 G C 0.037 174.981 174.900 0.074 0.000 1.299 102 G CA -0.271 44.857 45.100 0.047 0.000 1.018 102 G HN 0.453 nan 8.290 nan 0.000 0.478 103 E N 0.026 120.260 120.200 0.056 0.000 2.418 103 E HA -0.049 4.337 4.350 0.060 0.000 0.197 103 E C 2.235 178.875 176.600 0.067 0.000 1.026 103 E CA 1.737 58.169 56.400 0.053 0.000 0.862 103 E CB -0.038 29.680 29.700 0.030 0.000 0.799 103 E HN 0.705 nan 8.360 nan 0.000 0.518 104 T N -2.293 112.309 114.554 0.079 0.000 3.054 104 T HA 0.092 4.478 4.350 0.060 0.000 0.255 104 T C 0.429 175.179 174.700 0.083 0.000 1.035 104 T CA -0.608 61.529 62.100 0.061 0.000 0.941 104 T CB -0.563 68.322 68.868 0.029 0.000 1.026 104 T HN -0.052 nan 8.240 nan 0.000 0.533 105 F N 2.998 122.950 119.950 0.003 0.000 2.612 105 F HA 0.388 4.951 4.527 0.060 0.000 0.389 105 F C 1.502 177.307 175.800 0.008 0.000 1.055 105 F CA 1.259 59.263 58.000 0.006 0.000 1.232 105 F CB -0.188 38.815 39.000 0.006 0.000 1.044 105 F HN 0.425 nan 8.300 nan 0.000 0.560 106 G N 3.199 111.584 108.800 -0.692 0.000 2.195 106 G HA2 -0.320 3.676 3.960 0.060 0.000 0.246 106 G HA3 -0.320 3.676 3.960 0.060 0.000 0.246 106 G C 0.184 174.962 174.900 -0.204 0.000 0.984 106 G CA 0.001 44.818 45.100 -0.472 0.000 0.633 106 G HN 0.719 nan 8.290 nan 0.000 0.525 107 N N 1.499 120.124 118.700 -0.125 0.000 2.441 107 N HA 0.507 5.283 4.740 0.060 0.000 0.251 107 N C 0.646 176.136 175.510 -0.034 0.000 1.242 107 N CA 1.177 54.195 53.050 -0.053 0.000 0.898 107 N CB 1.029 39.503 38.487 -0.022 0.000 1.100 107 N HN 0.739 nan 8.380 nan 0.000 0.443 108 T N -1.949 112.609 114.554 0.007 0.000 2.901 108 T HA 0.635 5.021 4.350 0.060 0.000 0.293 108 T C -1.361 173.447 174.700 0.181 0.000 1.084 108 T CA -0.726 61.406 62.100 0.053 0.000 1.008 108 T CB 1.621 70.470 68.868 -0.032 0.000 1.170 108 T HN 0.376 nan 8.240 nan 0.000 0.509 109 Y N -0.047 120.308 120.300 0.091 0.000 2.552 109 Y HA 0.563 5.148 4.550 0.059 0.000 0.337 109 Y C -1.661 174.384 175.900 0.242 0.000 1.094 109 Y CA -0.851 57.340 58.100 0.153 0.000 1.028 109 Y CB 2.127 40.683 38.460 0.159 0.000 1.321 109 Y HN 0.950 nan 8.280 nan 0.000 0.456 110 Q N 2.811 122.334 119.800 -0.461 0.000 2.345 110 Q HA 0.677 5.053 4.340 0.060 0.000 0.275 110 Q C -1.549 174.109 176.000 -0.571 0.000 1.063 110 Q CA -1.153 54.398 55.803 -0.419 0.000 0.819 110 Q CB 3.111 31.635 28.738 -0.357 0.000 1.356 110 Q HN 0.738 nan 8.270 nan 0.000 0.418 111 T N 0.046 114.456 114.554 -0.240 0.000 2.886 111 T HA 0.329 4.715 4.350 0.060 0.000 0.330 111 T C -1.342 173.369 174.700 0.018 0.000 1.488 111 T CA -0.434 61.592 62.100 -0.123 0.000 1.054 111 T CB 1.571 70.388 68.868 -0.086 0.000 1.348 111 T HN 0.301 nan 8.240 nan 0.000 0.489 112 V N 4.676 124.602 119.914 0.020 0.000 2.555 112 V HA 0.437 4.593 4.120 0.060 0.000 0.286 112 V C 0.078 176.221 176.094 0.082 0.000 1.044 112 V CA -0.020 62.307 62.300 0.045 0.000 1.026 112 V CB 0.626 32.465 31.823 0.026 0.000 0.981 112 V HN 0.621 nan 8.190 nan 0.000 0.480 113 I N 5.144 125.770 120.570 0.094 0.000 2.418 113 I HA 0.475 4.681 4.170 0.060 0.000 0.287 113 I C -0.477 175.682 176.117 0.070 0.000 1.008 113 I CA -0.508 60.849 61.300 0.095 0.000 1.104 113 I CB 1.798 39.874 38.000 0.126 0.000 1.264 113 I HN 0.773 nan 8.210 nan 0.000 0.438 114 D N 4.859 125.299 120.400 0.066 0.000 2.689 114 D HA 0.469 5.145 4.640 0.060 0.000 0.255 114 D C 0.894 177.236 176.300 0.071 0.000 1.113 114 D CA -0.674 53.378 54.000 0.087 0.000 1.115 114 D CB 0.870 41.736 40.800 0.111 0.000 1.334 114 D HN 0.369 nan 8.370 nan 0.000 0.621 115 A N -0.501 122.395 122.820 0.126 0.000 2.125 115 A HA -0.053 4.303 4.320 0.060 0.000 0.219 115 A C 1.759 179.190 177.584 -0.255 0.000 1.156 115 A CA 1.906 53.918 52.037 -0.043 0.000 0.671 115 A CB -1.052 17.860 19.000 -0.147 0.000 0.794 115 A HN 0.589 nan 8.150 nan 0.000 0.459 116 S N -1.696 113.828 115.700 -0.293 0.000 2.605 116 S HA 0.233 4.739 4.470 0.060 0.000 0.217 116 S C 0.369 174.874 174.600 -0.158 0.000 0.958 116 S CA 0.025 57.987 58.200 -0.396 0.000 0.919 116 S CB -0.130 62.717 63.200 -0.588 0.000 0.780 116 S HN 0.499 nan 8.310 nan 0.000 0.507 117 K N 1.204 121.563 120.400 -0.069 0.000 2.422 117 K HA 0.543 4.899 4.320 0.060 0.000 0.251 117 K C -1.155 175.449 176.600 0.007 0.000 0.933 117 K CA -0.404 55.889 56.287 0.009 0.000 0.798 117 K CB 1.999 34.524 32.500 0.042 0.000 1.238 117 K HN 0.295 nan 8.250 nan 0.000 0.428 118 S N 3.239 118.980 115.700 0.068 0.000 2.627 118 S HA 0.684 5.190 4.470 0.060 0.000 0.283 118 S C -0.853 173.815 174.600 0.114 0.000 1.127 118 S CA -0.944 57.231 58.200 -0.041 0.000 0.863 118 S CB 1.329 64.397 63.200 -0.219 0.000 1.121 118 S HN 0.419 nan 8.310 nan 0.000 0.479 119 I N 1.590 122.150 120.570 -0.016 0.000 2.569 119 I HA 0.426 4.633 4.170 0.060 0.000 0.290 119 I C -1.478 174.741 176.117 0.170 0.000 1.088 119 I CA -0.474 60.876 61.300 0.083 0.000 1.047 119 I CB 1.800 39.745 38.000 -0.092 0.000 1.237 119 I HN 0.860 nan 8.210 nan 0.000 0.421 120 F N 6.905 126.977 119.950 0.203 0.000 2.405 120 F HA 0.545 5.106 4.527 0.057 0.000 0.355 120 F C -0.471 175.314 175.800 -0.025 0.000 1.121 120 F CA -0.421 57.681 58.000 0.170 0.000 1.112 120 F CB 1.106 40.213 39.000 0.179 0.000 1.126 120 F HN 0.112 nan 8.300 nan 0.000 0.481 121 V N 8.570 128.050 119.914 -0.723 0.000 2.350 121 V HA 0.359 4.515 4.120 0.060 0.000 0.285 121 V C -2.125 173.573 176.094 -0.661 0.000 1.014 121 V CA -1.830 60.170 62.300 -0.500 0.000 0.831 121 V CB 0.992 32.711 31.823 -0.174 0.000 1.000 121 V HN 0.618 nan 8.190 nan 0.000 0.433 122 P HA 0.190 nan 4.420 nan 0.000 0.272 122 P C -0.235 176.984 177.300 -0.136 0.000 1.223 122 P CA -0.582 62.389 63.100 -0.215 0.000 0.784 122 P CB 0.564 32.267 31.700 0.005 0.000 0.923 123 R N 1.049 121.498 120.500 -0.084 0.000 2.538 123 R HA 0.308 4.684 4.340 0.060 0.000 0.282 123 R C 0.860 177.112 176.300 -0.081 0.000 1.009 123 R CA 0.404 56.444 56.100 -0.100 0.000 1.063 123 R CB -1.151 29.108 30.300 -0.070 0.000 0.945 123 R HN 0.785 nan 8.270 nan 0.000 0.414 124 G N 1.361 110.096 108.800 -0.108 0.000 2.195 124 G HA2 -0.240 3.756 3.960 0.060 0.000 0.224 124 G HA3 -0.240 3.756 3.960 0.060 0.000 0.224 124 G C -0.179 174.698 174.900 -0.038 0.000 0.990 124 G CA -0.089 44.972 45.100 -0.064 0.000 0.639 124 G HN 0.519 nan 8.290 nan 0.000 0.514 125 V N 1.983 121.874 119.914 -0.038 0.000 2.350 125 V HA 0.740 4.896 4.120 0.060 0.000 0.276 125 V C 0.892 177.011 176.094 0.042 0.000 1.028 125 V CA -0.292 62.013 62.300 0.009 0.000 0.860 125 V CB 1.163 32.996 31.823 0.017 0.000 0.990 125 V HN 1.061 nan 8.190 nan 0.000 0.453 126 A N 4.496 127.343 122.820 0.045 0.000 2.440 126 A HA 0.450 4.806 4.320 0.060 0.000 0.251 126 A C 0.120 177.771 177.584 0.112 0.000 1.089 126 A CA -0.052 52.013 52.037 0.047 0.000 0.779 126 A CB -0.072 18.940 19.000 0.019 0.000 1.022 126 A HN 0.870 nan 8.150 nan 0.000 0.492 127 N N 0.514 119.264 118.700 0.083 0.000 2.362 127 N HA 0.684 5.460 4.740 0.060 0.000 0.298 127 N C -0.202 175.235 175.510 -0.122 0.000 1.048 127 N CA 0.534 53.609 53.050 0.042 0.000 0.858 127 N CB 1.684 40.278 38.487 0.177 0.000 1.218 127 N HN 0.895 nan 8.380 nan 0.000 0.488 128 G N 0.742 109.402 108.800 -0.233 0.000 2.649 128 G HA2 0.661 4.657 3.960 0.060 0.000 0.290 128 G HA3 0.661 4.657 3.960 0.060 0.000 0.290 128 G C -1.830 173.049 174.900 -0.036 0.000 1.426 128 G CA -0.771 44.232 45.100 -0.162 0.000 0.794 128 G HN 0.583 nan 8.290 nan 0.000 0.483 129 F N -1.818 118.016 119.950 -0.194 0.000 2.693 129 F HA 0.818 5.383 4.527 0.064 0.000 0.309 129 F C -1.120 174.578 175.800 -0.169 0.000 1.129 129 F CA -1.222 56.700 58.000 -0.130 0.000 0.948 129 F CB 2.043 40.896 39.000 -0.244 0.000 1.315 129 F HN 0.644 nan 8.300 nan 0.000 0.447 130 Q N 2.151 122.013 119.800 0.104 0.000 2.340 130 Q HA 0.670 5.046 4.340 0.060 0.000 0.268 130 Q C -1.701 174.351 176.000 0.087 0.000 1.031 130 Q CA -1.091 54.668 55.803 -0.073 0.000 0.804 130 Q CB 2.544 31.246 28.738 -0.060 0.000 1.286 130 Q HN 0.789 nan 8.270 nan 0.000 0.448 131 V N 6.241 126.169 119.914 0.024 0.000 2.470 131 V HA 0.035 4.191 4.120 0.060 0.000 0.276 131 V C 0.956 177.043 176.094 -0.012 0.000 1.040 131 V CA 0.335 62.663 62.300 0.046 0.000 1.008 131 V CB 0.680 32.501 31.823 -0.005 0.000 0.990 131 V HN 0.886 nan 8.190 nan 0.000 0.477 132 L N 3.389 124.616 121.223 0.007 0.000 2.408 132 L HA 0.107 4.483 4.340 0.060 0.000 0.215 132 L C 1.427 178.277 176.870 -0.034 0.000 1.081 132 L CA 0.362 55.195 54.840 -0.012 0.000 0.840 132 L CB 0.065 42.128 42.059 0.008 0.000 1.002 132 L HN 0.797 nan 8.230 nan 0.000 0.468 133 S N -1.520 114.161 115.700 -0.033 0.000 2.713 133 S HA 0.182 4.688 4.470 0.060 0.000 0.277 133 S C 0.548 175.079 174.600 -0.114 0.000 1.168 133 S CA -0.745 57.429 58.200 -0.043 0.000 0.994 133 S CB 1.165 64.365 63.200 0.001 0.000 1.054 133 S HN -0.014 nan 8.310 nan 0.000 0.555 134 D N 0.143 120.466 120.400 -0.128 0.000 2.104 134 D HA 0.107 4.783 4.640 0.060 0.000 0.194 134 D C -0.112 175.791 176.300 -0.660 0.000 0.994 134 D CA 1.572 55.372 54.000 -0.333 0.000 0.830 134 D CB -0.218 40.465 40.800 -0.195 0.000 0.959 134 D HN 0.504 nan 8.370 nan 0.000 0.452 135 F N -1.764 118.133 119.950 -0.088 0.000 2.643 135 F HA 0.516 5.081 4.527 0.062 0.000 0.314 135 F C -0.376 175.331 175.800 -0.156 0.000 1.096 135 F CA -1.116 56.744 58.000 -0.234 0.000 0.953 135 F CB 2.375 41.206 39.000 -0.280 0.000 1.345 135 F HN -0.404 nan 8.300 nan 0.000 0.468 136 V N 1.040 120.926 119.914 -0.046 0.000 2.969 136 V HA 0.838 4.994 4.120 0.060 0.000 0.304 136 V C -1.570 174.628 176.094 0.173 0.000 1.192 136 V CA -0.626 61.730 62.300 0.092 0.000 0.962 136 V CB 1.941 33.813 31.823 0.082 0.000 1.045 136 V HN 0.983 nan 8.190 nan 0.000 0.428 137 A N 5.456 128.482 122.820 0.342 0.000 2.249 137 A HA 0.736 5.092 4.320 0.060 0.000 0.314 137 A C -1.389 176.360 177.584 0.276 0.000 1.290 137 A CA -0.322 51.957 52.037 0.404 0.000 0.893 137 A CB 0.421 19.638 19.000 0.362 0.000 1.165 137 A HN 1.211 nan 8.150 nan 0.000 0.530 138 Y N 2.734 123.097 120.300 0.105 0.000 2.328 138 Y HA 0.550 5.137 4.550 0.063 0.000 0.333 138 Y C 0.114 176.106 175.900 0.154 0.000 0.958 138 Y CA -0.151 57.948 58.100 -0.002 0.000 1.167 138 Y CB 1.478 39.776 38.460 -0.271 0.000 1.151 138 Y HN 0.593 nan 8.280 nan 0.000 0.470 139 S N 6.831 122.521 115.700 -0.015 0.000 2.502 139 S HA 0.671 5.177 4.470 0.060 0.000 0.304 139 S C -1.586 173.073 174.600 0.098 0.000 1.097 139 S CA -0.376 57.878 58.200 0.090 0.000 1.045 139 S CB 0.354 63.584 63.200 0.050 0.000 1.019 139 S HN 0.693 nan 8.310 nan 0.000 0.481 140 Y N 2.141 122.426 120.300 -0.025 0.000 2.562 140 Y HA 0.758 5.345 4.550 0.062 0.000 0.345 140 Y C -1.561 174.396 175.900 0.095 0.000 1.045 140 Y CA -1.470 56.633 58.100 0.006 0.000 1.028 140 Y CB 0.999 39.474 38.460 0.025 0.000 1.297 140 Y HN 0.412 nan 8.280 nan 0.000 0.463 141 L N 4.656 126.014 121.223 0.226 0.000 2.307 141 L HA 0.816 5.192 4.340 0.060 0.000 0.284 141 L C -0.404 176.673 176.870 0.345 0.000 1.023 141 L CA -1.247 53.701 54.840 0.180 0.000 0.810 141 L CB 1.800 43.921 42.059 0.103 0.000 1.231 141 L HN 0.754 nan 8.230 nan 0.000 0.423 142 V N -0.027 120.023 119.914 0.228 0.000 3.102 142 V HA 0.606 4.762 4.120 0.060 0.000 0.312 142 V C -0.491 175.503 176.094 -0.167 0.000 1.135 142 V CA -0.720 61.681 62.300 0.168 0.000 1.022 142 V CB 2.151 33.987 31.823 0.023 0.000 1.056 142 V HN 0.854 nan 8.190 nan 0.000 0.436 143 N N -0.143 118.323 118.700 -0.389 0.000 2.351 143 N HA 0.380 5.156 4.740 0.060 0.000 0.254 143 N C -0.653 174.519 175.510 -0.563 0.000 1.241 143 N CA -0.135 52.520 53.050 -0.658 0.000 0.883 143 N CB 0.444 38.242 38.487 -1.147 0.000 1.202 143 N HN 0.829 nan 8.380 nan 0.000 0.512 144 D N -0.335 119.655 120.400 -0.685 0.000 2.665 144 D HA 0.311 4.987 4.640 0.060 0.000 0.287 144 D C -1.505 174.171 176.300 -1.039 0.000 1.266 144 D CA -0.447 53.080 54.000 -0.787 0.000 0.830 144 D CB 1.252 41.912 40.800 -0.234 0.000 1.356 144 D HN 0.022 nan 8.370 nan 0.000 0.437 145 Y N 0.401 120.469 120.300 -0.386 0.000 2.331 145 Y HA 0.313 4.897 4.550 0.057 0.000 0.338 145 Y C 0.009 175.791 175.900 -0.196 0.000 0.976 145 Y CA -1.197 56.723 58.100 -0.301 0.000 1.137 145 Y CB 1.108 39.505 38.460 -0.105 0.000 1.172 145 Y HN 0.302 nan 8.280 nan 0.000 0.478 146 W N 4.066 125.212 121.300 -0.256 0.000 2.193 146 W HA 0.439 5.136 4.660 0.062 0.000 0.338 146 W C -0.712 175.955 176.519 0.248 0.000 1.310 146 W CA -0.029 57.395 57.345 0.132 0.000 1.243 146 W CB 0.528 30.102 29.460 0.190 0.000 1.165 146 W HN 0.525 nan 8.180 nan 0.000 0.566 147 A N 6.777 129.461 122.820 -0.226 0.000 2.381 147 A HA 0.343 4.699 4.320 0.060 0.000 0.299 147 A C -0.054 176.960 177.584 -0.951 0.000 1.049 147 A CA -0.753 51.054 52.037 -0.383 0.000 0.715 147 A CB 1.387 20.321 19.000 -0.110 0.000 1.222 147 A HN 0.937 nan 8.150 nan 0.000 0.428 148 L N 2.183 122.865 121.223 -0.902 0.000 2.043 148 L HA -0.167 4.209 4.340 0.060 0.000 0.212 148 L C 1.935 178.577 176.870 -0.381 0.000 1.075 148 L CA 2.831 57.281 54.840 -0.650 0.000 0.752 148 L CB -0.445 41.533 42.059 -0.134 0.000 0.891 148 L HN 0.846 nan 8.230 nan 0.000 0.432 149 E N -0.770 119.271 120.200 -0.265 0.000 2.204 149 E HA -0.184 4.202 4.350 0.060 0.000 0.195 149 E C 1.800 178.260 176.600 -0.232 0.000 0.990 149 E CA 1.033 57.325 56.400 -0.181 0.000 0.821 149 E CB -0.292 29.340 29.700 -0.112 0.000 0.750 149 E HN 0.322 nan 8.360 nan 0.000 0.477 150 L N 0.231 121.243 121.223 -0.352 0.000 2.585 150 L HA 0.147 4.523 4.340 0.060 0.000 0.226 150 L C 1.820 178.177 176.870 -0.856 0.000 1.113 150 L CA 0.752 55.324 54.840 -0.447 0.000 0.876 150 L CB -0.246 41.635 42.059 -0.297 0.000 1.072 150 L HN -0.027 nan 8.230 nan 0.000 0.468 151 K N 0.705 120.620 120.400 -0.809 0.000 2.074 151 K HA -0.175 4.181 4.320 0.060 0.000 0.209 151 K C -0.701 175.730 176.600 -0.281 0.000 1.048 151 K CA 1.608 57.490 56.287 -0.675 0.000 0.926 151 K CB -0.639 31.773 32.500 -0.148 0.000 0.713 151 K HN 0.199 nan 8.250 nan 0.000 0.444 152 P HA -0.156 nan 4.420 nan 0.000 0.226 152 P C 0.418 177.699 177.300 -0.032 0.000 1.146 152 P CA 1.180 64.260 63.100 -0.033 0.000 0.773 152 P CB 0.088 31.762 31.700 -0.044 0.000 0.772 153 K N -1.843 118.464 120.400 -0.156 0.000 2.361 153 K HA 0.026 4.382 4.320 0.060 0.000 0.194 153 K C 0.145 176.740 176.600 -0.008 0.000 1.032 153 K CA 0.004 56.241 56.287 -0.083 0.000 1.048 153 K CB 0.176 32.619 32.500 -0.096 0.000 0.842 153 K HN -0.021 nan 8.250 nan 0.000 0.526 154 Y N 0.899 121.141 120.300 -0.097 0.000 2.326 154 Y HA 0.282 4.868 4.550 0.061 0.000 0.333 154 Y C 0.505 176.060 175.900 -0.574 0.000 1.240 154 Y CA -1.763 56.120 58.100 -0.361 0.000 1.365 154 Y CB 0.409 38.586 38.460 -0.472 0.000 1.289 154 Y HN -0.033 nan 8.280 nan 0.000 0.548 155 A N 3.433 125.966 122.820 -0.478 0.000 2.328 155 A HA 0.711 5.067 4.320 0.060 0.000 0.284 155 A C -1.145 176.011 177.584 -0.712 0.000 1.160 155 A CA -0.218 51.578 52.037 -0.400 0.000 0.818 155 A CB -0.327 18.550 19.000 -0.206 0.000 1.087 155 A HN 0.587 nan 8.150 nan 0.000 0.504 156 F N 0.669 120.586 119.950 -0.054 0.000 2.613 156 F HA 0.636 5.199 4.527 0.059 0.000 0.310 156 F C -0.168 175.612 175.800 -0.033 0.000 1.085 156 F CA -0.849 57.057 58.000 -0.158 0.000 0.945 156 F CB 2.421 41.030 39.000 -0.653 0.000 1.298 156 F HN 0.470 nan 8.300 nan 0.000 0.455 157 V N 2.081 122.124 119.914 0.215 0.000 2.888 157 V HA 0.405 4.561 4.120 0.060 0.000 0.309 157 V C -1.123 175.099 176.094 0.214 0.000 1.114 157 V CA -0.721 61.691 62.300 0.187 0.000 0.940 157 V CB 2.047 33.924 31.823 0.090 0.000 1.021 157 V HN 0.810 nan 8.190 nan 0.000 0.426 158 N N 3.907 122.708 118.700 0.169 0.000 2.468 158 N HA 0.031 4.807 4.740 0.060 0.000 0.265 158 N C 0.935 176.431 175.510 -0.023 0.000 1.199 158 N CA 0.603 53.722 53.050 0.115 0.000 0.928 158 N CB 0.892 39.398 38.487 0.033 0.000 1.059 158 N HN 0.867 nan 8.380 nan 0.000 0.467 159 Y N 3.026 123.344 120.300 0.029 0.000 2.256 159 Y HA -0.046 4.540 4.550 0.061 0.000 0.288 159 Y C 1.526 177.491 175.900 0.109 0.000 1.155 159 Y CA 1.338 59.484 58.100 0.077 0.000 1.203 159 Y CB -0.198 38.166 38.460 -0.161 0.000 0.980 159 Y HN 0.477 nan 8.280 nan 0.000 0.530 160 A N 0.000 122.248 122.820 -0.954 0.000 2.345 160 A HA 0.085 4.441 4.320 0.060 0.000 0.225 160 A C 0.130 177.409 177.584 -0.509 0.000 1.243 160 A CA 0.056 51.649 52.037 -0.741 0.000 0.875 160 A CB -0.461 17.937 19.000 -1.003 0.000 0.929 160 A HN 0.407 nan 8.150 nan 0.000 0.502 161 D N 1.437 121.424 120.400 -0.688 0.000 2.363 161 D HA 0.095 4.771 4.640 0.060 0.000 0.263 161 D C -1.316 174.763 176.300 -0.369 0.000 1.258 161 D CA -1.670 51.787 54.000 -0.905 0.000 0.907 161 D CB 1.168 41.351 40.800 -1.028 0.000 1.107 161 D HN 0.156 nan 8.370 nan 0.000 0.495 162 P HA -0.100 nan 4.420 nan 0.000 0.233 162 P C 1.084 178.336 177.300 -0.079 0.000 1.167 162 P CA 0.446 63.488 63.100 -0.097 0.000 0.770 162 P CB 0.100 31.781 31.700 -0.031 0.000 0.837 163 S N -0.627 115.022 115.700 -0.084 0.000 2.481 163 S HA -0.033 4.473 4.470 0.060 0.000 0.231 163 S C 0.984 175.539 174.600 -0.075 0.000 0.996 163 S CA 0.022 58.194 58.200 -0.048 0.000 0.942 163 S CB -1.224 61.974 63.200 -0.002 0.000 0.768 163 S HN 0.064 nan 8.310 nan 0.000 0.520 164 L N 2.201 123.353 121.223 -0.119 0.000 2.416 164 L HA 0.273 4.649 4.340 0.060 0.000 0.272 164 L C -0.143 176.650 176.870 -0.128 0.000 1.161 164 L CA -0.380 54.382 54.840 -0.130 0.000 0.845 164 L CB 0.255 42.221 42.059 -0.154 0.000 1.119 164 L HN 0.049 nan 8.230 nan 0.000 0.464 165 D N 4.092 124.420 120.400 -0.120 0.000 2.801 165 D HA 0.280 4.956 4.640 0.060 0.000 0.232 165 D C -0.174 176.035 176.300 -0.152 0.000 1.128 165 D CA 0.275 54.210 54.000 -0.109 0.000 1.003 165 D CB -0.227 40.528 40.800 -0.075 0.000 1.110 165 D HN 0.324 nan 8.370 nan 0.000 0.477 166 I N -3.274 117.168 120.570 -0.212 0.000 3.074 166 I HA 0.586 4.792 4.170 0.060 0.000 0.310 166 I C -0.933 174.988 176.117 -0.325 0.000 1.153 166 I CA -1.225 59.876 61.300 -0.332 0.000 0.993 166 I CB 2.688 40.370 38.000 -0.531 0.000 1.237 166 I HN -0.316 nan 8.210 nan 0.000 0.443 167 K N 3.318 123.494 120.400 -0.372 0.000 2.541 167 K HA 0.405 4.761 4.320 0.060 0.000 0.250 167 K C -1.916 174.518 176.600 -0.276 0.000 0.950 167 K CA -0.445 55.692 56.287 -0.250 0.000 0.805 167 K CB 1.342 33.763 32.500 -0.131 0.000 1.166 167 K HN 0.705 nan 8.250 nan 0.000 0.430 168 W N 2.315 123.574 121.300 -0.067 0.000 2.183 168 W HA 0.130 4.825 4.660 0.059 0.000 0.348 168 W C 1.605 178.087 176.519 -0.061 0.000 1.257 168 W CA -0.365 56.938 57.345 -0.070 0.000 1.324 168 W CB 0.780 30.208 29.460 -0.053 0.000 1.144 168 W HN 0.736 nan 8.180 nan 0.000 0.622 169 E N 1.086 121.427 120.200 0.234 0.000 2.051 169 E HA -0.223 4.163 4.350 0.060 0.000 0.192 169 E C 0.345 176.989 176.600 0.073 0.000 0.991 169 E CA 1.474 57.935 56.400 0.102 0.000 0.799 169 E CB -0.074 29.668 29.700 0.070 0.000 0.748 169 E HN 0.259 nan 8.360 nan 0.000 0.449 170 N N -0.227 118.514 118.700 0.070 0.000 2.685 170 N HA 0.036 4.812 4.740 0.060 0.000 0.252 170 N C -0.236 175.278 175.510 0.008 0.000 1.261 170 N CA -0.162 52.902 53.050 0.023 0.000 0.768 170 N CB 0.520 38.998 38.487 -0.016 0.000 1.304 170 N HN 0.146 nan 8.380 nan 0.000 0.536 171 L N 2.450 123.705 121.223 0.053 0.000 2.093 171 L HA 0.137 4.513 4.340 0.060 0.000 0.208 171 L C 1.439 178.316 176.870 0.011 0.000 1.085 171 L CA 1.957 56.823 54.840 0.044 0.000 0.755 171 L CB -0.053 42.073 42.059 0.112 0.000 0.904 171 L HN 0.379 nan 8.230 nan 0.000 0.435 172 E N 0.067 120.272 120.200 0.007 0.000 2.204 172 E HA -0.149 4.237 4.350 0.060 0.000 0.194 172 E C 1.412 177.998 176.600 -0.023 0.000 0.989 172 E CA 1.260 57.658 56.400 -0.003 0.000 0.824 172 E CB -0.054 29.645 29.700 -0.003 0.000 0.756 172 E HN 0.597 nan 8.360 nan 0.000 0.477 173 E N -0.269 119.907 120.200 -0.040 0.000 2.558 173 E HA 0.321 4.707 4.350 0.060 0.000 0.205 173 E C -0.491 176.048 176.600 -0.101 0.000 1.006 173 E CA -0.276 56.087 56.400 -0.062 0.000 0.961 173 E CB 0.934 30.600 29.700 -0.057 0.000 1.044 173 E HN 0.096 nan 8.360 nan 0.000 0.465 174 A N 1.982 124.728 122.820 -0.123 0.000 2.477 174 A HA 0.051 4.407 4.320 0.060 0.000 0.246 174 A C 0.051 177.497 177.584 -0.230 0.000 1.078 174 A CA 0.164 52.069 52.037 -0.221 0.000 0.770 174 A CB 0.236 19.056 19.000 -0.300 0.000 1.011 174 A HN 0.205 nan 8.150 nan 0.000 0.494 175 E N 1.863 121.901 120.200 -0.270 0.000 2.113 175 E HA 0.493 4.879 4.350 0.060 0.000 0.273 175 E C -0.686 175.716 176.600 -0.330 0.000 0.924 175 E CA -0.579 55.675 56.400 -0.243 0.000 0.764 175 E CB 1.048 30.636 29.700 -0.186 0.000 1.104 175 E HN 0.670 nan 8.360 nan 0.000 0.406 176 V N 1.257 120.976 119.914 -0.325 0.000 3.074 176 V HA 0.659 4.815 4.120 0.060 0.000 0.314 176 V C 0.013 175.962 176.094 -0.242 0.000 1.117 176 V CA -0.838 61.227 62.300 -0.392 0.000 1.014 176 V CB 1.480 32.934 31.823 -0.616 0.000 1.057 176 V HN 0.688 nan 8.190 nan 0.000 0.438 177 S N 0.093 115.662 115.700 -0.218 0.000 2.603 177 S HA 0.233 4.739 4.470 0.060 0.000 0.268 177 S C 0.947 175.468 174.600 -0.132 0.000 1.317 177 S CA 0.548 58.664 58.200 -0.141 0.000 1.012 177 S CB 1.007 64.142 63.200 -0.109 0.000 0.926 177 S HN 1.099 nan 8.310 nan 0.000 0.539 178 E N 1.643 121.783 120.200 -0.100 0.000 2.085 178 E HA -0.217 4.169 4.350 0.060 0.000 0.194 178 E C 2.074 178.590 176.600 -0.140 0.000 0.994 178 E CA 1.322 57.667 56.400 -0.092 0.000 0.801 178 E CB -0.612 29.049 29.700 -0.066 0.000 0.743 178 E HN 0.854 nan 8.360 nan 0.000 0.453 179 A N 1.209 123.927 122.820 -0.171 0.000 1.908 179 A HA -0.218 4.138 4.320 0.060 0.000 0.218 179 A C 1.836 179.075 177.584 -0.576 0.000 1.181 179 A CA 1.919 53.775 52.037 -0.301 0.000 0.627 179 A CB -0.507 18.360 19.000 -0.222 0.000 0.818 179 A HN 0.295 nan 8.150 nan 0.000 0.445 180 D N -0.413 119.779 120.400 -0.347 0.000 2.269 180 D HA -0.069 4.607 4.640 0.060 0.000 0.208 180 D C 1.801 178.066 176.300 -0.059 0.000 0.963 180 D CA 0.653 54.511 54.000 -0.236 0.000 0.864 180 D CB -0.208 40.530 40.800 -0.103 0.000 0.936 180 D HN 0.450 nan 8.370 nan 0.000 0.505 181 E N 0.486 120.654 120.200 -0.053 0.000 2.204 181 E HA -0.071 4.315 4.350 0.060 0.000 0.194 181 E C 0.945 177.563 176.600 0.031 0.000 0.989 181 E CA 0.629 57.077 56.400 0.078 0.000 0.824 181 E CB 0.036 29.749 29.700 0.022 0.000 0.756 181 E HN 0.307 nan 8.360 nan 0.000 0.477 182 N N 0.171 118.807 118.700 -0.106 0.000 2.205 182 N HA -0.007 4.769 4.740 0.060 0.000 0.201 182 N C 0.060 175.567 175.510 -0.006 0.000 1.128 182 N CA 0.031 53.042 53.050 -0.065 0.000 0.867 182 N CB 0.322 38.754 38.487 -0.092 0.000 0.996 182 N HN 0.171 nan 8.380 nan 0.000 0.503 183 H N 1.666 120.797 119.070 0.101 0.000 2.771 183 H HA 0.139 4.731 4.556 0.060 0.000 0.364 183 H C -1.761 173.696 175.328 0.215 0.000 1.133 183 H CA -0.994 55.138 56.048 0.140 0.000 1.423 183 H CB -0.045 29.822 29.762 0.175 0.000 1.425 183 H HN 0.097 nan 8.280 nan 0.000 0.606 184 P HA 0.022 nan 4.420 nan 0.000 0.272 184 P C -0.159 177.392 177.300 0.418 0.000 1.230 184 P CA -0.108 63.187 63.100 0.325 0.000 0.788 184 P CB 0.494 32.340 31.700 0.244 0.000 0.949 185 F N 0.742 120.745 119.950 0.088 0.000 2.406 185 F HA 0.062 4.625 4.527 0.060 0.000 0.327 185 F C 2.006 177.857 175.800 0.086 0.000 1.153 185 F CA -0.446 57.595 58.000 0.068 0.000 1.218 185 F CB -0.459 38.565 39.000 0.040 0.000 1.215 185 F HN 0.155 nan 8.300 nan 0.000 0.570 186 L N 2.006 123.334 121.223 0.175 0.000 2.043 186 L HA -0.235 4.141 4.340 0.060 0.000 0.212 186 L C 2.160 179.162 176.870 0.219 0.000 1.075 186 L CA 1.948 56.880 54.840 0.153 0.000 0.752 186 L CB -0.667 41.429 42.059 0.061 0.000 0.891 186 L HN 0.575 nan 8.230 nan 0.000 0.432 187 K N -0.784 119.741 120.400 0.209 0.000 2.160 187 K HA -0.169 4.187 4.320 0.060 0.000 0.206 187 K C 1.043 177.729 176.600 0.144 0.000 1.047 187 K CA 1.504 57.893 56.287 0.170 0.000 0.930 187 K CB -0.191 32.398 32.500 0.148 0.000 0.720 187 K HN 0.427 nan 8.250 nan 0.000 0.450 188 D N 0.091 120.588 120.400 0.162 0.000 2.340 188 D HA 0.027 4.703 4.640 0.060 0.000 0.217 188 D C -0.529 175.850 176.300 0.132 0.000 1.081 188 D CA 0.266 54.342 54.000 0.127 0.000 0.842 188 D CB 0.609 41.481 40.800 0.121 0.000 0.934 188 D HN -0.130 nan 8.370 nan 0.000 0.511 189 V N 1.714 121.729 119.914 0.169 0.000 2.333 189 V HA 0.102 4.258 4.120 0.060 0.000 0.274 189 V C 0.461 176.638 176.094 0.137 0.000 1.028 189 V CA -1.009 61.396 62.300 0.175 0.000 0.851 189 V CB 1.735 33.697 31.823 0.231 0.000 1.000 189 V HN -0.120 nan 8.190 nan 0.000 0.456 190 K N 6.629 127.062 120.400 0.056 0.000 2.412 190 K HA 0.245 4.601 4.320 0.060 0.000 0.281 190 K C -2.339 174.229 176.600 -0.053 0.000 1.027 190 K CA -1.298 54.968 56.287 -0.036 0.000 0.989 190 K CB 0.687 33.172 32.500 -0.025 0.000 0.935 190 K HN 0.361 nan 8.250 nan 0.000 0.475 191 P HA -0.072 nan 4.420 nan 0.000 0.264 191 P C -0.926 176.352 177.300 -0.036 0.000 1.183 191 P CA 0.255 63.225 63.100 -0.217 0.000 0.763 191 P CB 0.373 31.753 31.700 -0.533 0.000 0.807 192 L N 3.935 125.193 121.223 0.059 0.000 2.313 192 L HA 0.299 4.675 4.340 0.060 0.000 0.282 192 L C 1.278 178.158 176.870 0.015 0.000 1.092 192 L CA -0.275 54.583 54.840 0.030 0.000 0.831 192 L CB 0.194 42.272 42.059 0.032 0.000 1.159 192 L HN 0.288 nan 8.230 nan 0.000 0.442 193 R N 2.151 122.651 120.500 -0.000 0.000 2.543 193 R HA 0.236 4.612 4.340 0.060 0.000 0.268 193 R C 0.845 177.147 176.300 0.003 0.000 1.067 193 R CA -0.948 55.152 56.100 -0.001 0.000 1.142 193 R CB 1.010 31.305 30.300 -0.007 0.000 1.110 193 R HN 0.438 nan 8.270 nan 0.000 0.549 194 K N 1.822 122.226 120.400 0.005 0.000 2.152 194 K HA -0.186 4.170 4.320 0.060 0.000 0.206 194 K C 1.535 178.140 176.600 0.007 0.000 1.048 194 K CA 1.808 58.100 56.287 0.008 0.000 0.933 194 K CB 0.032 32.538 32.500 0.010 0.000 0.721 194 K HN 0.512 nan 8.250 nan 0.000 0.447 195 E N 0.699 120.903 120.200 0.006 0.000 2.265 195 E HA -0.139 4.247 4.350 0.060 0.000 0.196 195 E C 1.149 177.754 176.600 0.009 0.000 0.996 195 E CA 1.014 57.419 56.400 0.008 0.000 0.832 195 E CB -0.039 29.665 29.700 0.006 0.000 0.756 195 E HN 0.271 nan 8.360 nan 0.000 0.491 196 D N -0.346 120.057 120.400 0.004 0.000 2.349 196 D HA 0.089 4.765 4.640 0.060 0.000 0.215 196 D C 0.512 176.810 176.300 -0.004 0.000 1.016 196 D CA 0.372 54.373 54.000 0.002 0.000 0.870 196 D CB 0.501 41.299 40.800 -0.003 0.000 0.917 196 D HN 0.164 nan 8.370 nan 0.000 0.524 197 L N 0.000 121.220 121.223 -0.004 0.000 2.949 197 L HA 0.000 4.376 4.340 0.060 0.000 0.249 197 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 197 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502