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 3cjx_1_E DATA FIRST_RESID 8 DATA SEQUENCE THQEKLLTVD TTAHPFLKAL GGHEGTDIFP LFXDPYNGLX VXRASFAPGL DATA SEQUENCE TLPLHFHTGT VHXYTISGCW YYTEYPGQKQ TAGCYLYEPG GSIHQFNTPR DATA SEQUENCE DNEGQTEVIF XLSGCNVNFT QDGTYLGLSD AGVIKNWVDR AIREQDNGLR DATA SEQUENCE YIAAAVPTYA A 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.747 174.700 0.079 0.000 1.109 8 T CA 0.000 62.120 62.100 0.033 0.000 1.349 8 T CB 0.000 68.915 68.868 0.079 0.000 0.612 9 H N 0.965 120.035 119.070 -0.001 0.000 2.717 9 H HA 0.804 5.360 4.556 0.000 0.000 0.366 9 H C -0.967 174.361 175.328 -0.000 0.000 1.132 9 H CA -0.887 55.161 56.048 -0.001 0.000 1.180 9 H CB 0.997 30.759 29.762 -0.001 0.000 1.678 9 H HN 0.104 nan 8.280 nan 0.000 0.537 10 Q N 1.999 121.814 119.800 0.025 0.000 2.261 10 Q HA 0.173 4.513 4.340 0.000 0.000 0.252 10 Q C -0.505 175.534 176.000 0.066 0.000 0.915 10 Q CA -0.681 55.111 55.803 -0.018 0.000 0.915 10 Q CB 1.671 30.414 28.738 0.007 0.000 1.204 10 Q HN 0.654 nan 8.270 nan 0.000 0.421 11 E N 2.160 122.371 120.200 0.018 0.000 2.384 11 E HA 0.060 4.410 4.350 0.000 0.000 0.266 11 E C -0.522 176.113 176.600 0.060 0.000 1.012 11 E CA 0.346 56.791 56.400 0.075 0.000 0.901 11 E CB 0.788 30.509 29.700 0.035 0.000 0.967 11 E HN 0.206 nan 8.360 nan 0.000 0.435 12 K N 1.881 122.321 120.400 0.067 0.000 2.211 12 K HA 0.422 4.742 4.320 0.000 0.000 0.237 12 K C -0.191 176.430 176.600 0.036 0.000 1.002 12 K CA -0.842 55.472 56.287 0.044 0.000 0.885 12 K CB 1.013 33.538 32.500 0.041 0.000 1.136 12 K HN 0.315 nan 8.250 nan 0.000 0.448 13 L N 2.134 123.374 121.223 0.027 0.000 2.426 13 L HA 0.167 4.507 4.340 0.000 0.000 0.271 13 L C -0.005 176.883 176.870 0.031 0.000 1.169 13 L CA -0.354 54.501 54.840 0.025 0.000 0.836 13 L CB 0.212 42.281 42.059 0.017 0.000 1.112 13 L HN 0.345 nan 8.230 nan 0.000 0.465 14 L N 3.102 124.347 121.223 0.036 0.000 2.363 14 L HA 0.230 4.570 4.340 0.000 0.000 0.286 14 L C 0.264 177.163 176.870 0.049 0.000 1.106 14 L CA 0.256 55.124 54.840 0.047 0.000 0.859 14 L CB 0.516 42.614 42.059 0.065 0.000 1.223 14 L HN 0.605 nan 8.230 nan 0.000 0.446 15 T N 2.713 117.294 114.554 0.045 0.000 2.906 15 T HA 0.707 5.057 4.350 0.000 0.000 0.295 15 T C -0.942 173.792 174.700 0.057 0.000 1.061 15 T CA -0.407 61.719 62.100 0.042 0.000 1.000 15 T CB 1.877 70.761 68.868 0.027 0.000 1.103 15 T HN 0.122 nan 8.240 nan 0.000 0.486 16 V N 3.886 123.830 119.914 0.049 0.000 2.623 16 V HA 0.446 4.566 4.120 0.000 0.000 0.304 16 V C -1.011 175.070 176.094 -0.022 0.000 1.054 16 V CA -0.920 61.419 62.300 0.065 0.000 0.882 16 V CB 1.890 33.781 31.823 0.112 0.000 1.002 16 V HN 0.919 nan 8.190 nan 0.000 0.424 17 D N 3.153 123.546 120.400 -0.012 0.000 2.443 17 D HA 0.199 4.839 4.640 0.000 0.000 0.221 17 D C 1.427 177.571 176.300 -0.259 0.000 1.097 17 D CA 0.103 54.050 54.000 -0.088 0.000 0.865 17 D CB 1.859 42.653 40.800 -0.011 0.000 1.034 17 D HN 0.711 nan 8.370 nan 0.000 0.511 18 T N -0.297 113.941 114.554 -0.526 0.000 2.977 18 T HA -0.184 4.166 4.350 0.000 0.000 0.271 18 T C 1.549 176.076 174.700 -0.288 0.000 1.105 18 T CA 1.608 63.105 62.100 -1.005 0.000 1.116 18 T CB -0.379 68.032 68.868 -0.762 0.000 0.878 18 T HN 0.380 nan 8.240 nan 0.000 0.509 19 T N -1.686 112.813 114.554 -0.092 0.000 3.081 19 T HA 0.509 4.859 4.350 0.000 0.000 0.255 19 T C 2.051 176.773 174.700 0.037 0.000 1.113 19 T CA 0.328 62.445 62.100 0.028 0.000 1.082 19 T CB -0.269 68.604 68.868 0.008 0.000 0.939 19 T HN 0.448 nan 8.240 nan 0.000 0.506 20 A N 0.899 123.730 122.820 0.018 0.000 2.167 20 A HA 0.214 4.534 4.320 0.000 0.000 0.214 20 A C 0.724 178.109 177.584 -0.331 0.000 1.151 20 A CA 0.210 52.173 52.037 -0.124 0.000 0.735 20 A CB -0.264 18.664 19.000 -0.120 0.000 0.802 20 A HN 0.706 nan 8.150 nan 0.000 0.467 21 H N -1.608 117.628 119.070 0.276 0.000 3.016 21 H HA 0.345 4.901 4.556 0.000 0.000 0.362 21 H C -2.947 172.592 175.328 0.351 0.000 1.233 21 H CA -1.669 54.541 56.048 0.271 0.000 1.124 21 H CB 1.474 31.380 29.762 0.240 0.000 1.850 21 H HN 0.054 nan 8.280 nan 0.000 0.549 22 P HA 0.128 nan 4.420 nan 0.000 0.274 22 P C -0.275 177.249 177.300 0.373 0.000 1.237 22 P CA -0.303 63.001 63.100 0.340 0.000 0.793 22 P CB 0.617 32.433 31.700 0.192 0.000 0.977 23 F N 0.078 120.107 119.950 0.132 0.000 2.459 23 F HA 0.135 4.662 4.527 -0.000 0.000 0.346 23 F C 1.128 176.899 175.800 -0.048 0.000 1.128 23 F CA -0.154 57.883 58.000 0.062 0.000 1.268 23 F CB -0.204 38.845 39.000 0.081 0.000 1.161 23 F HN 0.047 nan 8.300 nan 0.000 0.583 24 L N 4.669 125.884 121.223 -0.013 0.000 2.410 24 L HA 0.138 4.478 4.340 0.000 0.000 0.273 24 L C 0.228 177.108 176.870 0.017 0.000 1.144 24 L CA -0.550 54.261 54.840 -0.047 0.000 0.863 24 L CB 0.047 42.026 42.059 -0.133 0.000 1.140 24 L HN 0.355 nan 8.230 nan 0.000 0.463 25 K N 3.211 123.618 120.400 0.011 0.000 2.249 25 K HA 0.346 4.666 4.320 0.000 0.000 0.280 25 K C 0.559 177.147 176.600 -0.021 0.000 1.033 25 K CA -0.108 56.184 56.287 0.009 0.000 0.946 25 K CB 1.246 33.752 32.500 0.009 0.000 1.005 25 K HN 0.746 nan 8.250 nan 0.000 0.469 26 A N 2.065 124.874 122.820 -0.019 0.000 2.466 26 A HA -0.194 4.126 4.320 0.000 0.000 0.295 26 A C 0.084 177.621 177.584 -0.077 0.000 1.465 26 A CA 0.067 52.086 52.037 -0.030 0.000 0.744 26 A CB -1.876 17.103 19.000 -0.034 0.000 1.098 26 A HN 0.563 nan 8.150 nan 0.000 0.402 27 L N 0.466 121.642 121.223 -0.080 0.000 2.584 27 L HA 0.443 4.783 4.340 0.000 0.000 0.272 27 L C 1.526 178.179 176.870 -0.361 0.000 1.195 27 L CA 2.058 56.815 54.840 -0.137 0.000 0.920 27 L CB 0.039 42.080 42.059 -0.029 0.000 1.173 27 L HN 1.954 nan 8.230 nan 0.000 0.489 28 G N 2.853 111.177 108.800 -0.793 0.000 2.184 28 G HA2 -0.135 3.825 3.960 0.000 0.000 0.264 28 G HA3 -0.135 3.825 3.960 0.000 0.000 0.264 28 G C 1.040 175.563 174.900 -0.628 0.000 0.975 28 G CA 0.386 44.567 45.100 -1.531 0.000 0.642 28 G HN 2.089 nan 8.290 nan 0.000 0.536 29 G N -1.072 107.532 108.800 -0.327 0.000 2.131 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.201 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.201 29 G C -0.103 174.665 174.900 -0.220 0.000 1.000 29 G CA 0.488 45.446 45.100 -0.237 0.000 0.680 29 G HN 1.292 nan 8.290 nan 0.000 0.514 30 H N 0.720 119.678 119.070 -0.186 0.000 2.741 30 H HA 0.352 4.908 4.556 0.000 0.000 0.261 30 H C 0.440 175.738 175.328 -0.051 0.000 1.365 30 H CA -0.586 55.407 56.048 -0.093 0.000 1.266 30 H CB 1.038 30.763 29.762 -0.062 0.000 1.485 30 H HN 0.374 nan 8.280 nan 0.000 0.529 31 E N 1.156 121.371 120.200 0.025 0.000 2.529 31 E HA 0.010 4.360 4.350 0.000 0.000 0.259 31 E C 1.267 177.909 176.600 0.070 0.000 0.966 31 E CA 1.333 57.749 56.400 0.026 0.000 0.937 31 E CB 0.088 29.791 29.700 0.004 0.000 0.923 31 E HN 0.919 nan 8.360 nan 0.000 0.468 32 G N 3.295 112.133 108.800 0.063 0.000 2.279 32 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 32 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 32 G C 0.361 175.316 174.900 0.092 0.000 1.015 32 G CA 0.135 45.292 45.100 0.095 0.000 0.621 32 G HN 0.636 nan 8.290 nan 0.000 0.506 33 T N 3.068 117.665 114.554 0.071 0.000 2.875 33 T HA 0.531 4.881 4.350 0.000 0.000 0.307 33 T C -0.861 173.775 174.700 -0.107 0.000 1.013 33 T CA -0.156 61.911 62.100 -0.056 0.000 0.970 33 T CB 1.088 69.970 68.868 0.024 0.000 0.986 33 T HN 0.293 nan 8.240 nan 0.000 0.536 34 D N 2.765 123.078 120.400 -0.145 0.000 2.181 34 D HA 0.538 5.178 4.640 0.000 0.000 0.248 34 D C -0.018 176.336 176.300 0.090 0.000 1.020 34 D CA -0.527 53.477 54.000 0.006 0.000 0.891 34 D CB 1.411 42.254 40.800 0.072 0.000 1.187 34 D HN 0.246 nan 8.370 nan 0.000 0.443 35 I N 0.700 121.343 120.570 0.123 0.000 2.769 35 I HA 0.362 4.532 4.170 0.000 0.000 0.298 35 I C -1.110 174.814 176.117 -0.322 0.000 1.128 35 I CA -0.752 60.540 61.300 -0.013 0.000 1.031 35 I CB 1.788 39.738 38.000 -0.084 0.000 1.235 35 I HN 0.237 nan 8.210 nan 0.000 0.423 36 F N 7.477 126.982 119.950 -0.742 0.000 2.430 36 F HA 0.549 5.076 4.527 0.000 0.000 0.362 36 F C -2.308 173.218 175.800 -0.458 0.000 1.103 36 F CA -2.395 55.117 58.000 -0.813 0.000 1.045 36 F CB 1.525 39.710 39.000 -1.359 0.000 1.276 36 F HN 0.163 nan 8.300 nan 0.000 0.444 37 P HA 0.178 nan 4.420 nan 0.000 0.271 37 P C -0.065 177.271 177.300 0.061 0.000 1.218 37 P CA 0.043 63.022 63.100 -0.202 0.000 0.780 37 P CB 2.020 33.378 31.700 -0.569 0.000 0.901 38 L N 1.310 122.564 121.223 0.051 0.000 2.614 38 L HA 0.379 4.719 4.340 0.000 0.000 0.185 38 L C 0.949 177.977 176.870 0.264 0.000 1.098 38 L CA 0.405 55.339 54.840 0.157 0.000 0.852 38 L CB -0.073 42.031 42.059 0.074 0.000 1.213 38 L HN 0.305 nan 8.230 nan 0.000 0.491 42 P HA -0.036 nan 4.420 nan 0.000 0.225 42 P C 0.805 177.738 177.300 -0.611 0.000 1.148 42 P CA 0.889 63.672 63.100 -0.528 0.000 0.779 42 P CB 0.059 31.284 31.700 -0.792 0.000 0.780 43 Y N -1.284 119.003 120.300 -0.021 0.000 2.347 43 Y HA 0.065 4.615 4.550 -0.000 0.000 0.294 43 Y C 1.964 177.869 175.900 0.008 0.000 1.117 43 Y CA 0.745 58.837 58.100 -0.012 0.000 1.184 43 Y CB -1.178 37.270 38.460 -0.020 0.000 1.047 43 Y HN -0.108 nan 8.280 nan 0.000 0.546 44 N N -0.367 118.415 118.700 0.135 0.000 2.463 44 N HA 0.094 4.834 4.740 0.000 0.000 0.181 44 N C 0.947 176.496 175.510 0.064 0.000 1.078 44 N CA 0.970 54.082 53.050 0.104 0.000 0.902 44 N CB -0.009 38.557 38.487 0.131 0.000 0.970 44 N HN 0.361 nan 8.380 nan 0.000 0.451 45 G N 0.517 109.327 108.800 0.016 0.000 2.324 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.292 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.292 45 G C -0.454 174.475 174.900 0.048 0.000 1.079 45 G CA 0.499 45.599 45.100 0.002 0.000 1.026 45 G HN 0.326 nan 8.290 nan 0.000 0.506 51 A N 1.997 124.962 122.820 0.241 0.000 2.374 51 A HA 0.802 5.122 4.320 0.000 0.000 0.317 51 A C -1.122 176.484 177.584 0.038 0.000 1.094 51 A CA -0.497 51.598 52.037 0.096 0.000 0.765 51 A CB 2.179 21.119 19.000 -0.100 0.000 1.268 51 A HN 0.540 nan 8.150 nan 0.000 0.438 52 S N 0.957 116.551 115.700 -0.176 0.000 2.707 52 S HA 0.694 5.164 4.470 0.000 0.000 0.312 52 S C -1.525 172.891 174.600 -0.307 0.000 1.116 52 S CA -0.348 57.736 58.200 -0.194 0.000 1.078 52 S CB -0.214 62.781 63.200 -0.341 0.000 0.997 52 S HN 0.408 nan 8.310 nan 0.000 0.477 53 F N 3.142 123.145 119.950 0.090 0.000 2.436 53 F HA 0.675 5.202 4.527 -0.000 0.000 0.340 53 F C 0.830 176.692 175.800 0.104 0.000 1.113 53 F CA -0.688 57.379 58.000 0.112 0.000 1.022 53 F CB 1.422 40.547 39.000 0.209 0.000 1.128 53 F HN 0.656 nan 8.300 nan 0.000 0.466 54 A N 4.472 127.441 122.820 0.248 0.000 2.313 54 A HA 0.629 4.949 4.320 0.000 0.000 0.261 54 A C -2.441 175.255 177.584 0.187 0.000 1.090 54 A CA -1.475 50.661 52.037 0.165 0.000 0.807 54 A CB -0.180 18.887 19.000 0.111 0.000 1.055 54 A HN 0.466 nan 8.150 nan 0.000 0.492 55 P HA 0.323 nan 4.420 nan 0.000 0.272 55 P C 0.784 178.148 177.300 0.106 0.000 1.240 55 P CA 1.386 64.555 63.100 0.115 0.000 0.791 55 P CB 0.436 32.185 31.700 0.082 0.000 0.978 56 G N -0.207 108.650 108.800 0.094 0.000 2.179 56 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 56 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 56 G C -0.205 174.746 174.900 0.085 0.000 1.010 56 G CA -0.137 45.012 45.100 0.081 0.000 0.736 56 G HN 0.385 nan 8.290 nan 0.000 0.513 57 L N -0.152 121.135 121.223 0.108 0.000 2.357 57 L HA 0.669 5.009 4.340 0.000 0.000 0.273 57 L C 0.377 177.295 176.870 0.080 0.000 1.080 57 L CA -0.387 54.529 54.840 0.126 0.000 0.803 57 L CB 1.756 43.949 42.059 0.223 0.000 1.174 57 L HN 0.073 nan 8.230 nan 0.000 0.443 58 T N 3.220 117.824 114.554 0.083 0.000 3.077 58 T HA 0.409 4.759 4.350 0.000 0.000 0.359 58 T C 0.031 174.777 174.700 0.077 0.000 1.108 58 T CA -0.492 61.636 62.100 0.046 0.000 1.170 58 T CB 0.452 69.331 68.868 0.019 0.000 1.045 58 T HN 0.277 nan 8.240 nan 0.000 0.505 59 L N 3.325 124.616 121.223 0.115 0.000 2.470 59 L HA 0.418 4.758 4.340 0.000 0.000 0.243 59 L C -1.837 175.014 176.870 -0.032 0.000 1.227 59 L CA -1.997 52.894 54.840 0.084 0.000 0.824 59 L CB 0.081 42.192 42.059 0.087 0.000 1.175 59 L HN 0.289 nan 8.230 nan 0.000 0.503 60 P HA 0.189 nan 4.420 nan 0.000 0.281 60 P C -0.776 176.334 177.300 -0.317 0.000 1.264 60 P CA -0.658 62.362 63.100 -0.133 0.000 0.824 60 P CB 0.598 32.283 31.700 -0.024 0.000 1.092 61 L N 2.863 124.014 121.223 -0.120 0.000 2.597 61 L HA 0.008 4.348 4.340 0.000 0.000 0.271 61 L C 0.595 177.469 176.870 0.007 0.000 1.157 61 L CA 0.324 55.126 54.840 -0.063 0.000 0.928 61 L CB -0.524 41.569 42.059 0.057 0.000 1.216 61 L HN 0.338 nan 8.230 nan 0.000 0.481 62 H N 4.192 123.273 119.070 0.019 0.000 2.489 62 H HA 0.168 4.724 4.556 -0.000 0.000 0.322 62 H C -0.594 174.665 175.328 -0.116 0.000 1.091 62 H CA -0.607 55.388 56.048 -0.088 0.000 1.291 62 H CB 1.298 30.846 29.762 -0.358 0.000 1.436 62 H HN 0.350 nan 8.280 nan 0.000 0.480 63 F N 4.724 124.702 119.950 0.046 0.000 2.391 63 F HA 0.199 4.726 4.527 0.000 0.000 0.359 63 F C -0.043 175.708 175.800 -0.083 0.000 1.122 63 F CA -0.573 57.422 58.000 -0.008 0.000 1.120 63 F CB 0.429 39.530 39.000 0.169 0.000 1.142 63 F HN 0.459 nan 8.300 nan 0.000 0.483 64 H N 4.460 123.224 119.070 -0.510 0.000 2.668 64 H HA 0.130 4.686 4.556 0.000 0.000 0.303 64 H C 1.180 176.199 175.328 -0.516 0.000 1.074 64 H CA 0.617 56.441 56.048 -0.373 0.000 1.406 64 H CB 1.475 31.073 29.762 -0.273 0.000 1.442 64 H HN 0.757 nan 8.280 nan 0.000 0.482 65 T N 0.115 114.608 114.554 -0.102 0.000 3.081 65 T HA 0.197 4.547 4.350 0.000 0.000 0.255 65 T C 1.048 175.739 174.700 -0.016 0.000 1.113 65 T CA 0.239 62.323 62.100 -0.028 0.000 1.082 65 T CB 0.417 69.349 68.868 0.105 0.000 0.939 65 T HN 0.572 nan 8.240 nan 0.000 0.506 66 G N 0.961 109.748 108.800 -0.021 0.000 3.022 66 G HA2 0.556 4.516 3.960 0.000 0.000 0.284 66 G HA3 0.556 4.516 3.960 0.000 0.000 0.284 66 G C -0.555 174.297 174.900 -0.080 0.000 1.375 66 G CA -0.320 44.771 45.100 -0.014 0.000 0.902 66 G HN 0.405 nan 8.290 nan 0.000 0.538 67 T N -2.254 112.262 114.554 -0.064 0.000 2.904 67 T HA 0.581 4.931 4.350 0.000 0.000 0.290 67 T C -0.406 174.166 174.700 -0.212 0.000 1.018 67 T CA -0.430 61.555 62.100 -0.192 0.000 1.075 67 T CB 1.503 70.343 68.868 -0.046 0.000 0.986 67 T HN 0.594 nan 8.240 nan 0.000 0.523 68 V N 3.152 122.811 119.914 -0.426 0.000 2.638 68 V HA 0.443 4.563 4.120 0.000 0.000 0.306 68 V C -0.313 175.591 176.094 -0.316 0.000 1.052 68 V CA -0.900 61.220 62.300 -0.300 0.000 0.885 68 V CB 1.592 33.132 31.823 -0.472 0.000 0.999 68 V HN 0.959 nan 8.190 nan 0.000 0.424 72 T N 7.455 121.860 114.554 -0.248 0.000 2.733 72 T HA 0.392 4.742 4.350 0.000 0.000 0.294 72 T C 1.332 175.838 174.700 -0.324 0.000 0.956 72 T CA -0.242 61.817 62.100 -0.068 0.000 0.987 72 T CB 0.622 69.536 68.868 0.077 0.000 0.920 72 T HN 0.639 nan 8.240 nan 0.000 0.470 73 I N 1.812 122.369 120.570 -0.021 0.000 2.494 73 I HA 0.046 4.216 4.170 0.000 0.000 0.250 73 I C 1.270 177.419 176.117 0.053 0.000 1.112 73 I CA 0.290 61.624 61.300 0.058 0.000 1.438 73 I CB 0.171 38.285 38.000 0.190 0.000 1.111 73 I HN 0.628 nan 8.210 nan 0.000 0.431 74 S N -0.767 114.982 115.700 0.082 0.000 2.615 74 S HA 0.739 5.209 4.470 0.000 0.000 0.269 74 S C -0.216 174.448 174.600 0.106 0.000 1.161 74 S CA -0.220 58.023 58.200 0.072 0.000 0.817 74 S CB 1.564 64.804 63.200 0.067 0.000 1.131 74 S HN 0.624 nan 8.310 nan 0.000 0.467 75 G N -0.361 108.487 108.800 0.081 0.000 2.527 75 G HA2 0.102 4.062 3.960 0.000 0.000 0.227 75 G HA3 0.102 4.062 3.960 0.000 0.000 0.227 75 G C -0.207 174.743 174.900 0.084 0.000 1.291 75 G CA -0.098 45.063 45.100 0.101 0.000 0.904 75 G HN 2.230 nan 8.290 nan 0.000 0.577 76 C N 1.222 120.592 119.300 0.117 0.000 2.931 76 C HA 0.816 5.276 4.460 0.000 0.000 0.370 76 C C -1.243 173.808 174.990 0.101 0.000 1.071 76 C CA 0.328 59.371 59.018 0.042 0.000 1.266 76 C CB 0.331 28.065 27.740 -0.010 0.000 1.691 76 C HN 1.767 nan 8.230 nan 0.000 0.511 77 W N 5.765 126.964 121.300 -0.167 0.000 3.118 77 W HA 0.710 5.370 4.660 0.000 0.000 0.328 77 W C -2.161 174.169 176.519 -0.315 0.000 1.239 77 W CA -0.993 56.109 57.345 -0.405 0.000 1.176 77 W CB 0.890 29.851 29.460 -0.833 0.000 1.433 77 W HN 0.913 nan 8.180 nan 0.000 0.562 78 Y N -0.532 119.538 120.300 -0.383 0.000 2.625 78 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 78 Y C -2.144 173.656 175.900 -0.165 0.000 1.123 78 Y CA -2.398 55.442 58.100 -0.434 0.000 1.046 78 Y CB 0.779 39.073 38.460 -0.276 0.000 1.299 78 Y HN 0.317 nan 8.280 nan 0.000 0.464 79 Y N 1.322 121.663 120.300 0.067 0.000 2.320 79 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 79 Y C 1.654 177.644 175.900 0.151 0.000 1.055 79 Y CA -0.421 57.742 58.100 0.105 0.000 1.143 79 Y CB 1.803 40.429 38.460 0.277 0.000 1.193 79 Y HN 0.907 nan 8.280 nan 0.000 0.477 80 T N 1.407 116.078 114.554 0.194 0.000 2.680 80 T HA -0.255 4.095 4.350 0.000 0.000 0.268 80 T C 1.295 176.095 174.700 0.166 0.000 1.033 80 T CA 2.219 64.425 62.100 0.177 0.000 1.152 80 T CB -0.004 68.916 68.868 0.088 0.000 0.859 80 T HN 0.599 nan 8.240 nan 0.000 0.452 81 E N -0.038 120.232 120.200 0.116 0.000 2.274 81 E HA 0.011 4.361 4.350 0.000 0.000 0.194 81 E C 0.027 176.364 176.600 -0.439 0.000 0.996 81 E CA 0.678 56.965 56.400 -0.188 0.000 0.840 81 E CB -0.086 29.433 29.700 -0.300 0.000 0.772 81 E HN 0.661 nan 8.360 nan 0.000 0.491 82 Y N 0.031 120.449 120.300 0.196 0.000 2.553 82 Y HA 0.250 4.800 4.550 0.000 0.000 0.369 82 Y C -1.718 174.248 175.900 0.110 0.000 0.964 82 Y CA -2.176 56.004 58.100 0.133 0.000 1.156 82 Y CB 0.876 39.411 38.460 0.125 0.000 1.218 82 Y HN 0.043 nan 8.280 nan 0.000 0.630 83 P HA -0.098 nan 4.420 nan 0.000 0.220 83 P C 1.470 178.712 177.300 -0.096 0.000 1.148 83 P CA 1.249 64.340 63.100 -0.015 0.000 0.803 83 P CB 0.352 32.006 31.700 -0.077 0.000 0.782 84 G N -0.397 108.391 108.800 -0.021 0.000 3.124 84 G HA2 -0.072 3.888 3.960 0.000 0.000 0.212 84 G HA3 -0.072 3.888 3.960 0.000 0.000 0.212 84 G C 0.726 175.605 174.900 -0.034 0.000 1.181 84 G CA -0.008 45.070 45.100 -0.037 0.000 0.803 84 G HN 0.353 nan 8.290 nan 0.000 0.529 85 Q N 0.428 120.210 119.800 -0.030 0.000 2.719 85 Q HA 0.161 4.501 4.340 0.000 0.000 0.376 85 Q C -0.360 175.524 176.000 -0.194 0.000 0.856 85 Q CA -0.333 55.420 55.803 -0.083 0.000 1.038 85 Q CB 0.954 29.666 28.738 -0.044 0.000 1.418 85 Q HN 0.279 nan 8.270 nan 0.000 0.395 86 K N 1.167 121.436 120.400 -0.218 0.000 2.414 86 K HA 0.094 4.414 4.320 0.000 0.000 0.272 86 K C 0.115 176.453 176.600 -0.437 0.000 0.993 86 K CA 0.185 56.279 56.287 -0.320 0.000 0.964 86 K CB 0.571 32.918 32.500 -0.255 0.000 0.925 86 K HN 0.082 nan 8.250 nan 0.000 0.487 87 Q N 2.127 121.493 119.800 -0.724 0.000 2.314 87 Q HA 0.207 4.547 4.340 0.000 0.000 0.259 87 Q C -0.119 175.606 176.000 -0.459 0.000 0.951 87 Q CA -0.230 55.132 55.803 -0.735 0.000 0.909 87 Q CB 1.769 29.673 28.738 -1.389 0.000 1.236 87 Q HN 0.790 nan 8.270 nan 0.000 0.444 88 T N -2.270 112.130 114.554 -0.257 0.000 2.773 88 T HA 0.758 5.108 4.350 0.000 0.000 0.278 88 T C -0.022 174.608 174.700 -0.116 0.000 1.011 88 T CA -0.870 61.145 62.100 -0.142 0.000 1.014 88 T CB 0.973 69.776 68.868 -0.109 0.000 1.293 88 T HN 0.534 nan 8.240 nan 0.000 0.554 89 A N -0.296 122.481 122.820 -0.071 0.000 2.583 89 A HA 0.439 4.759 4.320 0.000 0.000 0.249 89 A C 1.669 179.200 177.584 -0.089 0.000 1.035 89 A CA 0.643 52.638 52.037 -0.069 0.000 0.777 89 A CB -1.667 17.324 19.000 -0.014 0.000 0.942 89 A HN 2.414 nan 8.150 nan 0.000 0.516 90 G N 1.017 109.706 108.800 -0.184 0.000 2.176 90 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 90 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 90 G C 0.330 175.206 174.900 -0.039 0.000 0.979 90 G CA 0.145 45.215 45.100 -0.049 0.000 0.641 90 G HN 1.198 nan 8.290 nan 0.000 0.530 91 C N 0.297 119.488 119.300 -0.182 0.000 2.463 91 C HA 0.678 5.138 4.460 0.000 0.000 0.380 91 C C 0.302 175.344 174.990 0.085 0.000 1.264 91 C CA -0.708 58.288 59.018 -0.037 0.000 2.161 91 C CB 0.167 27.838 27.740 -0.115 0.000 2.515 91 C HN 0.433 nan 8.230 nan 0.000 0.565 92 Y N 2.660 123.052 120.300 0.153 0.000 2.468 92 Y HA 0.777 5.327 4.550 0.000 0.000 0.342 92 Y C -0.904 175.105 175.900 0.182 0.000 1.021 92 Y CA -1.135 57.128 58.100 0.272 0.000 1.079 92 Y CB 0.939 39.580 38.460 0.301 0.000 1.226 92 Y HN 0.655 nan 8.280 nan 0.000 0.460 93 L N 6.724 127.529 121.223 -0.696 0.000 2.431 93 L HA 0.493 4.833 4.340 0.000 0.000 0.266 93 L C -2.331 174.107 176.870 -0.720 0.000 0.978 93 L CA -0.775 53.753 54.840 -0.520 0.000 0.822 93 L CB 1.775 43.762 42.059 -0.120 0.000 1.310 93 L HN 0.690 nan 8.230 nan 0.000 0.409 94 Y N 3.264 123.271 120.300 -0.489 0.000 2.341 94 Y HA 0.633 5.184 4.550 0.000 0.000 0.338 94 Y C -0.874 174.900 175.900 -0.209 0.000 0.965 94 Y CA -0.349 57.562 58.100 -0.314 0.000 1.108 94 Y CB 1.530 39.955 38.460 -0.058 0.000 1.180 94 Y HN 0.704 nan 8.280 nan 0.000 0.458 95 E N 8.752 128.439 120.200 -0.854 0.000 2.191 95 E HA 0.350 4.700 4.350 0.000 0.000 0.263 95 E C -2.670 173.347 176.600 -0.972 0.000 0.881 95 E CA -2.459 53.532 56.400 -0.681 0.000 0.757 95 E CB 1.948 31.365 29.700 -0.472 0.000 1.147 95 E HN 0.417 nan 8.360 nan 0.000 0.414 96 P HA 0.143 nan 4.420 nan 0.000 0.278 96 P C 0.057 177.198 177.300 -0.265 0.000 1.266 96 P CA -0.385 62.435 63.100 -0.468 0.000 0.807 96 P CB 0.767 32.402 31.700 -0.108 0.000 1.094 97 G N -1.238 107.463 108.800 -0.166 0.000 2.594 97 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 97 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 97 G C 0.914 175.712 174.900 -0.170 0.000 1.229 97 G CA 0.175 45.183 45.100 -0.154 0.000 0.843 97 G HN 0.855 nan 8.290 nan 0.000 0.578 98 G N -0.719 107.872 108.800 -0.348 0.000 2.179 98 G HA2 -0.128 3.832 3.960 0.000 0.000 0.260 98 G HA3 -0.128 3.832 3.960 0.000 0.000 0.260 98 G C 0.609 175.340 174.900 -0.283 0.000 0.977 98 G CA 0.978 45.893 45.100 -0.307 0.000 0.641 98 G HN 1.894 nan 8.290 nan 0.000 0.533 99 S N -0.604 114.903 115.700 -0.322 0.000 2.565 99 S HA 0.787 5.257 4.470 0.000 0.000 0.290 99 S C -0.178 174.232 174.600 -0.317 0.000 1.150 99 S CA -0.592 57.468 58.200 -0.233 0.000 1.058 99 S CB 2.801 65.959 63.200 -0.069 0.000 1.032 99 S HN 1.139 nan 8.310 nan 0.000 0.510 100 I N 2.691 123.018 120.570 -0.404 0.000 2.418 100 I HA 0.537 4.707 4.170 0.000 0.000 0.287 100 I C -1.120 174.659 176.117 -0.564 0.000 1.008 100 I CA -0.366 60.760 61.300 -0.291 0.000 1.104 100 I CB 0.939 38.911 38.000 -0.048 0.000 1.264 100 I HN 0.798 nan 8.210 nan 0.000 0.438 101 H N 5.160 124.159 119.070 -0.118 0.000 2.960 101 H HA 0.409 4.965 4.556 0.000 0.000 0.338 101 H C -1.591 173.670 175.328 -0.112 0.000 1.261 101 H CA -0.797 55.122 56.048 -0.216 0.000 1.136 101 H CB 2.126 31.422 29.762 -0.776 0.000 1.875 101 H HN 0.522 nan 8.280 nan 0.000 0.550 102 Q N 1.351 121.248 119.800 0.162 0.000 2.275 102 Q HA 0.258 4.598 4.340 0.000 0.000 0.266 102 Q C -1.605 174.592 176.000 0.329 0.000 1.002 102 Q CA -0.638 55.257 55.803 0.154 0.000 0.761 102 Q CB 1.737 30.505 28.738 0.050 0.000 1.255 102 Q HN 0.432 nan 8.270 nan 0.000 0.446 103 F N 4.345 124.370 119.950 0.125 0.000 2.495 103 F HA 0.371 4.898 4.527 -0.000 0.000 0.365 103 F C -0.535 175.150 175.800 -0.192 0.000 1.090 103 F CA 0.443 58.429 58.000 -0.023 0.000 1.235 103 F CB 0.575 39.452 39.000 -0.205 0.000 1.119 103 F HN 0.526 nan 8.300 nan 0.000 0.562 104 N N 2.752 120.976 118.700 -0.792 0.000 2.242 104 N HA 0.321 5.061 4.740 0.000 0.000 0.292 104 N C -1.515 173.572 175.510 -0.705 0.000 1.125 104 N CA -0.680 51.965 53.050 -0.674 0.000 0.783 104 N CB 2.219 40.123 38.487 -0.973 0.000 1.558 104 N HN 0.540 nan 8.380 nan 0.000 0.472 105 T N -1.522 112.877 114.554 -0.260 0.000 2.792 105 T HA 0.459 4.809 4.350 0.000 0.000 0.280 105 T C -2.912 171.836 174.700 0.080 0.000 0.990 105 T CA -2.111 59.957 62.100 -0.052 0.000 0.960 105 T CB 1.787 70.703 68.868 0.079 0.000 0.939 105 T HN 0.106 nan 8.240 nan 0.000 0.439 106 P HA 0.090 nan 4.420 nan 0.000 0.266 106 P C 1.025 178.380 177.300 0.092 0.000 1.193 106 P CA -0.512 62.678 63.100 0.151 0.000 0.770 106 P CB 0.630 32.381 31.700 0.085 0.000 0.836 107 R N 2.217 122.763 120.500 0.076 0.000 2.148 107 R HA -0.112 4.228 4.340 0.000 0.000 0.227 107 R C 0.663 176.989 176.300 0.043 0.000 1.103 107 R CA 1.561 57.696 56.100 0.057 0.000 0.983 107 R CB -0.865 29.463 30.300 0.048 0.000 0.874 107 R HN 0.384 nan 8.270 nan 0.000 0.451 108 D N 0.324 120.744 120.400 0.033 0.000 2.336 108 D HA -0.025 4.615 4.640 0.000 0.000 0.229 108 D C -0.479 175.835 176.300 0.023 0.000 1.061 108 D CA -0.294 53.718 54.000 0.020 0.000 0.875 108 D CB -0.458 40.345 40.800 0.005 0.000 0.904 108 D HN -0.000 nan 8.370 nan 0.000 0.525 109 N N 0.777 119.500 118.700 0.039 0.000 2.458 109 N HA 0.158 4.898 4.740 0.000 0.000 0.258 109 N C 1.460 176.994 175.510 0.039 0.000 1.219 109 N CA 0.731 53.807 53.050 0.043 0.000 0.902 109 N CB 0.704 39.233 38.487 0.069 0.000 1.076 109 N HN 0.440 nan 8.380 nan 0.000 0.455 110 E N 1.309 121.528 120.200 0.032 0.000 2.072 110 E HA 0.072 4.422 4.350 0.000 0.000 0.190 110 E C 1.050 177.669 176.600 0.033 0.000 0.982 110 E CA 1.311 57.727 56.400 0.027 0.000 0.803 110 E CB -0.313 29.399 29.700 0.019 0.000 0.755 110 E HN 0.674 nan 8.360 nan 0.000 0.453 111 G N -1.360 107.465 108.800 0.041 0.000 3.183 111 G HA2 0.449 4.409 3.960 0.000 0.000 0.247 111 G HA3 0.449 4.409 3.960 0.000 0.000 0.247 111 G C -0.714 174.225 174.900 0.065 0.000 1.211 111 G CA -0.275 44.851 45.100 0.043 0.000 0.835 111 G HN 0.129 nan 8.290 nan 0.000 0.604 112 Q N 0.046 119.880 119.800 0.058 0.000 2.417 112 Q HA 0.372 4.712 4.340 0.000 0.000 0.241 112 Q C -0.563 175.515 176.000 0.131 0.000 1.008 112 Q CA 0.460 56.313 55.803 0.084 0.000 0.901 112 Q CB 0.939 29.691 28.738 0.024 0.000 1.259 112 Q HN 0.332 nan 8.270 nan 0.000 0.489 113 T N 2.745 117.431 114.554 0.220 0.000 2.788 113 T HA 0.244 4.594 4.350 0.000 0.000 0.296 113 T C -0.538 174.365 174.700 0.340 0.000 1.009 113 T CA -0.700 61.578 62.100 0.296 0.000 0.949 113 T CB 0.695 69.793 68.868 0.383 0.000 0.946 113 T HN 0.202 nan 8.240 nan 0.000 0.453 114 E N 2.910 123.259 120.200 0.249 0.000 2.156 114 E HA 0.535 4.885 4.350 0.000 0.000 0.279 114 E C -0.098 176.673 176.600 0.285 0.000 0.965 114 E CA -0.582 55.953 56.400 0.225 0.000 0.789 114 E CB 1.908 31.692 29.700 0.140 0.000 1.098 114 E HN 0.516 nan 8.360 nan 0.000 0.397 115 V N 0.422 120.539 119.914 0.338 0.000 3.078 115 V HA 0.667 4.787 4.120 0.000 0.000 0.311 115 V C -0.514 175.801 176.094 0.367 0.000 1.138 115 V CA -1.067 61.455 62.300 0.369 0.000 1.007 115 V CB 2.403 34.468 31.823 0.403 0.000 1.045 115 V HN 0.643 nan 8.190 nan 0.000 0.432 116 I N 3.739 124.537 120.570 0.380 0.000 2.498 116 I HA 0.845 5.015 4.170 0.000 0.000 0.290 116 I C -1.072 175.262 176.117 0.361 0.000 1.032 116 I CA -0.749 60.712 61.300 0.269 0.000 1.073 116 I CB 1.707 39.834 38.000 0.212 0.000 1.251 116 I HN 0.955 nan 8.210 nan 0.000 0.426 120 S N 2.209 117.975 115.700 0.110 0.000 2.593 120 S HA 0.956 5.426 4.470 0.000 0.000 0.297 120 S C 0.201 174.836 174.600 0.057 0.000 1.112 120 S CA 0.281 58.535 58.200 0.090 0.000 1.043 120 S CB 1.697 64.955 63.200 0.097 0.000 1.054 120 S HN 1.358 nan 8.310 nan 0.000 0.516 121 G N 0.400 109.230 108.800 0.049 0.000 2.645 121 G HA2 -0.187 3.773 3.960 0.000 0.000 0.239 121 G HA3 -0.187 3.773 3.960 0.000 0.000 0.239 121 G C 0.020 174.935 174.900 0.025 0.000 1.331 121 G CA -0.276 44.846 45.100 0.037 0.000 0.890 121 G HN 1.734 nan 8.290 nan 0.000 0.572 122 C N -0.706 118.612 119.300 0.029 0.000 2.848 122 C HA 0.888 5.348 4.460 0.000 0.000 0.317 122 C C -0.230 174.776 174.990 0.026 0.000 1.260 122 C CA -1.217 57.806 59.018 0.008 0.000 1.656 122 C CB 1.527 29.267 27.740 -0.001 0.000 2.174 122 C HN 0.941 nan 8.230 nan 0.000 0.479 123 N N 1.035 119.721 118.700 -0.023 0.000 2.419 123 N HA 0.554 5.294 4.740 0.000 0.000 0.277 123 N C -0.860 174.694 175.510 0.072 0.000 1.006 123 N CA -0.362 52.663 53.050 -0.041 0.000 0.923 123 N CB 1.794 40.125 38.487 -0.261 0.000 1.140 123 N HN 0.660 nan 8.380 nan 0.000 0.488 124 V N 3.103 123.147 119.914 0.217 0.000 2.333 124 V HA 0.274 4.394 4.120 0.000 0.000 0.274 124 V C -0.006 176.203 176.094 0.192 0.000 1.028 124 V CA -0.927 61.516 62.300 0.238 0.000 0.851 124 V CB 0.404 32.469 31.823 0.404 0.000 1.000 124 V HN 0.517 nan 8.190 nan 0.000 0.456 125 N N 4.431 123.102 118.700 -0.048 0.000 2.514 125 N HA 0.576 5.316 4.740 0.000 0.000 0.277 125 N C -0.799 174.492 175.510 -0.365 0.000 1.126 125 N CA 0.110 53.128 53.050 -0.054 0.000 0.978 125 N CB 1.336 39.803 38.487 -0.035 0.000 1.106 125 N HN 0.439 nan 8.380 nan 0.000 0.461 126 F N -1.062 118.891 119.950 0.005 0.000 2.650 126 F HA 0.385 4.912 4.527 -0.000 0.000 0.320 126 F C 1.020 176.808 175.800 -0.020 0.000 1.091 126 F CA -0.838 57.161 58.000 -0.002 0.000 0.962 126 F CB 1.275 40.294 39.000 0.031 0.000 1.363 126 F HN 0.273 nan 8.300 nan 0.000 0.482 127 T N -2.383 112.288 114.554 0.196 0.000 2.897 127 T HA 0.268 4.618 4.350 0.000 0.000 0.278 127 T C 0.599 175.354 174.700 0.093 0.000 0.981 127 T CA -0.542 61.616 62.100 0.097 0.000 0.973 127 T CB 1.220 70.125 68.868 0.062 0.000 1.092 127 T HN 0.658 nan 8.240 nan 0.000 0.543 128 Q N 0.363 120.192 119.800 0.048 0.000 2.181 128 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 128 Q C 1.153 177.167 176.000 0.023 0.000 0.980 128 Q CA 1.645 57.465 55.803 0.028 0.000 0.862 128 Q CB -0.205 28.543 28.738 0.017 0.000 0.905 128 Q HN 0.864 nan 8.270 nan 0.000 0.429 129 D N -1.393 119.027 120.400 0.034 0.000 2.336 129 D HA 0.083 4.723 4.640 0.000 0.000 0.228 129 D C 0.827 177.151 176.300 0.039 0.000 1.120 129 D CA 0.520 54.536 54.000 0.026 0.000 0.839 129 D CB 0.005 40.820 40.800 0.024 0.000 0.932 129 D HN 0.235 nan 8.370 nan 0.000 0.509 130 G N -0.254 108.584 108.800 0.062 0.000 2.143 130 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 130 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 130 G C 0.294 175.354 174.900 0.266 0.000 0.991 130 G CA 0.420 45.567 45.100 0.079 0.000 0.689 130 G HN 0.459 nan 8.290 nan 0.000 0.522 131 T N 0.289 114.989 114.554 0.244 0.000 2.869 131 T HA 0.418 4.768 4.350 0.000 0.000 0.295 131 T C 0.042 174.901 174.700 0.266 0.000 0.987 131 T CA -0.145 62.091 62.100 0.227 0.000 1.109 131 T CB 1.332 70.266 68.868 0.110 0.000 0.932 131 T HN 0.397 nan 8.240 nan 0.000 0.518 132 Y N 3.156 123.470 120.300 0.023 0.000 2.359 132 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 132 Y C 0.325 176.084 175.900 -0.234 0.000 1.143 132 Y CA -0.430 57.469 58.100 -0.335 0.000 1.318 132 Y CB 0.276 38.569 38.460 -0.278 0.000 1.234 132 Y HN 0.610 nan 8.280 nan 0.000 0.522 133 L N 4.273 124.895 121.223 -1.002 0.000 2.515 133 L HA 0.518 4.858 4.340 0.000 0.000 0.202 133 L C 1.035 177.354 176.870 -0.918 0.000 1.056 133 L CA 0.562 54.983 54.840 -0.699 0.000 0.847 133 L CB 0.211 42.051 42.059 -0.364 0.000 1.131 133 L HN 0.883 nan 8.230 nan 0.000 0.484 134 G N -0.685 107.404 108.800 -1.185 0.000 2.336 134 G HA2 0.375 4.335 3.960 0.000 0.000 0.286 134 G HA3 0.375 4.335 3.960 0.000 0.000 0.286 134 G C -2.181 172.561 174.900 -0.265 0.000 1.269 134 G CA -0.672 44.039 45.100 -0.647 0.000 0.873 134 G HN -0.120 nan 8.290 nan 0.000 0.494 135 L N 0.043 121.235 121.223 -0.052 0.000 2.354 135 L HA 0.804 5.144 4.340 0.000 0.000 0.264 135 L C -0.251 176.604 176.870 -0.025 0.000 1.008 135 L CA -0.936 53.911 54.840 0.012 0.000 0.819 135 L CB 2.464 44.551 42.059 0.046 0.000 1.339 135 L HN 0.631 nan 8.230 nan 0.000 0.420 136 S N 1.323 116.992 115.700 -0.051 0.000 2.461 136 S HA 0.372 4.842 4.470 0.000 0.000 0.216 136 S C -1.379 173.130 174.600 -0.152 0.000 1.201 136 S CA -0.879 57.241 58.200 -0.134 0.000 1.171 136 S CB 0.178 63.327 63.200 -0.085 0.000 1.169 136 S HN 0.653 nan 8.310 nan 0.000 0.456 137 D N 2.744 123.032 120.400 -0.187 0.000 2.384 137 D HA 0.640 5.280 4.640 0.000 0.000 0.250 137 D C 1.411 177.579 176.300 -0.220 0.000 1.029 137 D CA -0.377 53.528 54.000 -0.159 0.000 0.990 137 D CB 0.837 41.560 40.800 -0.129 0.000 1.175 137 D HN 0.340 nan 8.370 nan 0.000 0.532 138 A N 0.586 123.299 122.820 -0.179 0.000 1.917 138 A HA -0.054 4.266 4.320 0.000 0.000 0.219 138 A C 2.076 179.505 177.584 -0.259 0.000 1.182 138 A CA 2.391 54.311 52.037 -0.196 0.000 0.633 138 A CB -1.658 17.247 19.000 -0.159 0.000 0.819 138 A HN 0.712 nan 8.150 nan 0.000 0.448 139 G N -0.608 108.025 108.800 -0.278 0.000 2.446 139 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 139 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 139 G C 1.539 176.259 174.900 -0.300 0.000 1.168 139 G CA 1.387 46.319 45.100 -0.280 0.000 0.771 139 G HN 0.348 nan 8.290 nan 0.000 0.551 140 V N 1.669 121.357 119.914 -0.378 0.000 2.237 140 V HA -0.159 3.961 4.120 0.000 0.000 0.245 140 V C 2.825 178.397 176.094 -0.869 0.000 1.046 140 V CA 1.433 63.379 62.300 -0.591 0.000 1.007 140 V CB -0.440 30.993 31.823 -0.650 0.000 0.638 140 V HN 0.269 nan 8.190 nan 0.000 0.445 141 I N 0.272 120.365 120.570 -0.794 0.000 2.194 141 I HA -0.299 3.871 4.170 0.000 0.000 0.246 141 I C 2.408 178.344 176.117 -0.301 0.000 1.093 141 I CA 1.866 62.816 61.300 -0.583 0.000 1.355 141 I CB -1.396 36.435 38.000 -0.282 0.000 1.046 141 I HN 0.410 nan 8.210 nan 0.000 0.413 142 K N 0.848 121.085 120.400 -0.272 0.000 2.063 142 K HA -0.203 4.117 4.320 0.000 0.000 0.208 142 K C 1.915 178.454 176.600 -0.102 0.000 1.048 142 K CA 1.496 57.681 56.287 -0.171 0.000 0.928 142 K CB 0.020 32.447 32.500 -0.122 0.000 0.713 142 K HN 0.283 nan 8.250 nan 0.000 0.442 143 N N 0.325 118.937 118.700 -0.148 0.000 2.069 143 N HA -0.184 4.556 4.740 0.000 0.000 0.191 143 N C 1.532 177.092 175.510 0.082 0.000 1.031 143 N CA 1.295 54.314 53.050 -0.053 0.000 0.852 143 N CB -0.409 38.027 38.487 -0.086 0.000 1.018 143 N HN 0.333 nan 8.380 nan 0.000 0.423 144 W N 1.456 122.722 121.300 -0.056 0.000 2.333 144 W HA -0.042 4.618 4.660 -0.000 0.000 0.316 144 W C 2.366 178.835 176.519 -0.083 0.000 1.215 144 W CA 0.229 57.539 57.345 -0.058 0.000 1.278 144 W CB -1.338 28.088 29.460 -0.057 0.000 1.154 144 W HN -0.137 nan 8.180 nan 0.000 0.486 145 V N 0.995 120.975 119.914 0.110 0.000 2.282 145 V HA -0.313 3.807 4.120 0.000 0.000 0.249 145 V C 2.093 178.173 176.094 -0.023 0.000 1.057 145 V CA 2.401 64.668 62.300 -0.055 0.000 1.032 145 V CB -0.949 30.707 31.823 -0.278 0.000 0.645 145 V HN 0.027 nan 8.190 nan 0.000 0.447 146 D N 0.151 120.569 120.400 0.030 0.000 2.117 146 D HA -0.142 4.498 4.640 0.000 0.000 0.197 146 D C 2.460 178.782 176.300 0.036 0.000 0.987 146 D CA 1.979 56.014 54.000 0.059 0.000 0.829 146 D CB -0.251 40.593 40.800 0.073 0.000 0.961 146 D HN 0.493 nan 8.370 nan 0.000 0.460 147 R N 1.158 121.688 120.500 0.049 0.000 2.075 147 R HA 0.130 4.470 4.340 0.000 0.000 0.232 147 R C 2.332 178.640 176.300 0.015 0.000 1.126 147 R CA 1.730 57.853 56.100 0.038 0.000 0.963 147 R CB -1.425 28.910 30.300 0.060 0.000 0.858 147 R HN 0.282 nan 8.270 nan 0.000 0.435 148 A N 0.978 123.804 122.820 0.010 0.000 1.940 148 A HA -0.032 4.288 4.320 0.000 0.000 0.219 148 A C 2.439 180.001 177.584 -0.036 0.000 1.176 148 A CA 1.537 53.561 52.037 -0.021 0.000 0.631 148 A CB -0.390 18.589 19.000 -0.035 0.000 0.814 148 A HN 0.536 nan 8.150 nan 0.000 0.446 149 I N -0.712 119.834 120.570 -0.041 0.000 2.179 149 I HA -0.304 3.866 4.170 0.000 0.000 0.242 149 I C 3.255 179.353 176.117 -0.032 0.000 1.088 149 I CA 1.518 62.786 61.300 -0.053 0.000 1.357 149 I CB -0.480 37.493 38.000 -0.045 0.000 1.051 149 I HN 0.499 nan 8.210 nan 0.000 0.409 150 R N 0.935 121.426 120.500 -0.016 0.000 2.064 150 R HA -0.169 4.171 4.340 0.000 0.000 0.228 150 R C 2.016 178.311 176.300 -0.009 0.000 1.144 150 R CA 1.805 57.899 56.100 -0.010 0.000 0.932 150 R CB -1.598 28.701 30.300 -0.002 0.000 0.833 150 R HN 0.426 nan 8.270 nan 0.000 0.429 151 E N 0.723 120.918 120.200 -0.008 0.000 2.086 151 E HA -0.253 4.097 4.350 0.000 0.000 0.200 151 E C 2.181 178.774 176.600 -0.010 0.000 1.012 151 E CA 1.795 58.190 56.400 -0.009 0.000 0.812 151 E CB -0.052 29.641 29.700 -0.012 0.000 0.743 151 E HN 0.721 nan 8.360 nan 0.000 0.453 152 Q N 0.129 119.920 119.800 -0.015 0.000 2.403 152 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 152 Q C -0.164 175.834 176.000 -0.005 0.000 0.932 152 Q CA 0.186 55.982 55.803 -0.010 0.000 0.945 152 Q CB 0.419 29.148 28.738 -0.015 0.000 1.045 152 Q HN 0.153 nan 8.270 nan 0.000 0.511 153 D N 1.047 121.442 120.400 -0.007 0.000 2.837 153 D HA -0.178 4.462 4.640 0.000 0.000 0.230 153 D C -0.813 175.489 176.300 0.003 0.000 1.152 153 D CA 0.377 54.376 54.000 -0.001 0.000 0.736 153 D CB -1.004 39.801 40.800 0.008 0.000 1.084 153 D HN 0.203 nan 8.370 nan 0.000 0.429 154 N N -0.331 118.358 118.700 -0.018 0.000 2.444 154 N HA 0.404 5.144 4.740 0.000 0.000 0.271 154 N C 1.063 176.525 175.510 -0.080 0.000 1.069 154 N CA 0.737 53.769 53.050 -0.030 0.000 0.965 154 N CB 1.064 39.506 38.487 -0.075 0.000 1.092 154 N HN 0.252 nan 8.380 nan 0.000 0.476 155 G N 3.950 112.710 108.800 -0.066 0.000 3.327 155 G HA2 0.072 4.032 3.960 0.000 0.000 0.240 155 G HA3 0.072 4.032 3.960 0.000 0.000 0.240 155 G C 0.815 175.379 174.900 -0.561 0.000 1.222 155 G CA -0.275 44.734 45.100 -0.152 0.000 0.871 155 G HN 0.604 nan 8.290 nan 0.000 0.525 156 L N -0.424 120.395 121.223 -0.673 0.000 2.436 156 L HA 0.684 5.024 4.340 0.000 0.000 0.265 156 L C -0.457 176.248 176.870 -0.276 0.000 1.168 156 L CA -0.753 53.676 54.840 -0.686 0.000 0.815 156 L CB 0.855 42.550 42.059 -0.606 0.000 1.109 156 L HN 0.046 nan 8.230 nan 0.000 0.462 157 R N 3.329 123.765 120.500 -0.107 0.000 2.750 157 R HA 0.558 4.898 4.340 0.000 0.000 0.281 157 R C -1.514 174.858 176.300 0.121 0.000 0.972 157 R CA -0.612 55.474 56.100 -0.024 0.000 0.912 157 R CB 1.870 32.147 30.300 -0.039 0.000 1.187 157 R HN 0.710 nan 8.270 nan 0.000 0.464 158 Y N -0.895 119.384 120.300 -0.034 0.000 2.665 158 Y HA 0.694 5.244 4.550 -0.000 0.000 0.336 158 Y C -0.777 175.113 175.900 -0.015 0.000 1.085 158 Y CA -1.581 56.519 58.100 -0.001 0.000 1.096 158 Y CB 1.123 39.560 38.460 -0.039 0.000 1.301 158 Y HN 0.323 nan 8.280 nan 0.000 0.493 159 I N 2.234 122.852 120.570 0.079 0.000 2.359 159 I HA 0.728 4.898 4.170 0.000 0.000 0.294 159 I C -0.352 175.660 176.117 -0.175 0.000 0.987 159 I CA -1.016 60.260 61.300 -0.040 0.000 1.225 159 I CB 1.413 39.516 38.000 0.172 0.000 1.366 159 I HN 0.845 nan 8.210 nan 0.000 0.466 160 A N 4.695 127.345 122.820 -0.282 0.000 2.401 160 A HA 0.889 5.209 4.320 0.000 0.000 0.310 160 A C -0.675 176.771 177.584 -0.229 0.000 1.075 160 A CA -0.637 51.229 52.037 -0.286 0.000 0.746 160 A CB 1.695 20.553 19.000 -0.236 0.000 1.277 160 A HN 0.794 nan 8.150 nan 0.000 0.425 161 A N 0.949 123.642 122.820 -0.211 0.000 2.301 161 A HA 0.749 5.069 4.320 0.000 0.000 0.312 161 A C 0.567 178.174 177.584 0.038 0.000 1.182 161 A CA 0.153 52.156 52.037 -0.056 0.000 0.826 161 A CB 0.430 19.429 19.000 -0.001 0.000 1.134 161 A HN 2.197 nan 8.150 nan 0.000 0.501 162 A N 1.491 124.305 122.820 -0.010 0.000 2.327 162 A HA 0.520 4.840 4.320 0.000 0.000 0.255 162 A C 0.474 177.906 177.584 -0.252 0.000 1.099 162 A CA -0.148 51.849 52.037 -0.066 0.000 0.801 162 A CB 0.220 19.171 19.000 -0.082 0.000 1.062 162 A HN 1.749 nan 8.150 nan 0.000 0.496 163 V N 1.765 121.379 119.914 -0.500 0.000 2.686 163 V HA 0.351 4.471 4.120 0.000 0.000 0.295 163 V C -2.005 173.787 176.094 -0.505 0.000 1.055 163 V CA -1.550 60.135 62.300 -1.025 0.000 1.050 163 V CB 0.683 31.954 31.823 -0.920 0.000 0.984 163 V HN 0.843 nan 8.190 nan 0.000 0.482 164 P HA 0.364 nan 4.420 nan 0.000 0.269 164 P C -0.599 176.551 177.300 -0.252 0.000 1.215 164 P CA 0.064 63.009 63.100 -0.258 0.000 0.780 164 P CB 0.613 32.194 31.700 -0.199 0.000 0.898 165 T N -1.768 112.662 114.554 -0.206 0.000 2.681 165 T HA 0.457 4.807 4.350 0.000 0.000 0.296 165 T C -0.842 173.733 174.700 -0.209 0.000 1.157 165 T CA -0.745 61.227 62.100 -0.212 0.000 1.025 165 T CB 0.154 68.963 68.868 -0.099 0.000 1.441 165 T HN 0.073 nan 8.240 nan 0.000 0.504 166 Y N 1.235 121.514 120.300 -0.036 0.000 2.411 166 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 166 Y C 1.303 177.189 175.900 -0.024 0.000 1.186 166 Y CA 0.025 58.110 58.100 -0.026 0.000 1.381 166 Y CB 0.265 38.713 38.460 -0.020 0.000 1.273 166 Y HN 0.977 nan 8.280 nan 0.000 0.546 167 A N 2.645 125.554 122.820 0.150 0.000 2.498 167 A HA 0.495 4.815 4.320 0.000 0.000 0.239 167 A C 0.494 178.118 177.584 0.067 0.000 1.068 167 A CA -0.070 52.012 52.037 0.075 0.000 0.766 167 A CB -0.378 18.656 19.000 0.057 0.000 1.003 167 A HN 0.918 nan 8.150 nan 0.000 0.497 168 A N 0.000 122.843 122.820 0.039 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.053 52.037 0.027 0.000 0.836 168 A CB 0.000 19.010 19.000 0.017 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486