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 1q82_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 2 I N -1.625 118.841 120.570 -0.173 0.000 3.276 2 I HA 0.825 4.995 4.170 0.000 0.000 0.306 2 I C 0.102 176.084 176.117 -0.226 0.000 1.060 2 I CA -0.520 60.634 61.300 -0.243 0.000 1.133 2 I CB 1.490 39.252 38.000 -0.397 0.000 1.473 2 I HN 0.382 nan 8.210 nan 0.000 0.649 3 S N -0.060 115.501 115.700 -0.232 0.000 2.627 3 S HA 0.499 4.969 4.470 0.000 0.000 0.283 3 S C -1.202 173.283 174.600 -0.191 0.000 1.127 3 S CA -0.457 57.644 58.200 -0.166 0.000 0.863 3 S CB 1.240 64.407 63.200 -0.055 0.000 1.121 3 S HN 0.457 nan 8.310 nan 0.000 0.479 4 Y N 2.082 122.362 120.300 -0.034 0.000 2.544 4 Y HA 0.058 4.608 4.550 0.000 0.000 0.330 4 Y C 1.894 177.772 175.900 -0.036 0.000 1.136 4 Y CA -0.026 58.066 58.100 -0.013 0.000 1.417 4 Y CB 0.281 38.738 38.460 -0.005 0.000 1.229 4 Y HN 0.758 nan 8.280 nan 0.000 0.532 5 S N 0.479 116.231 115.700 0.087 0.000 2.603 5 S HA 0.209 4.679 4.470 0.000 0.000 0.220 5 S C 0.157 174.728 174.600 -0.048 0.000 0.967 5 S CA -0.182 58.032 58.200 0.023 0.000 0.920 5 S CB -0.268 62.973 63.200 0.068 0.000 0.773 5 S HN 0.272 nan 8.310 nan 0.000 0.529 6 V N 1.680 121.547 119.914 -0.078 0.000 2.789 6 V HA 0.361 4.481 4.120 0.000 0.000 0.311 6 V C -0.390 175.663 176.094 -0.068 0.000 1.073 6 V CA -1.098 61.110 62.300 -0.152 0.000 0.921 6 V CB 2.061 33.652 31.823 -0.387 0.000 1.009 6 V HN 0.311 nan 8.190 nan 0.000 0.426 7 E N 2.315 122.478 120.200 -0.063 0.000 2.383 7 E HA 0.586 4.936 4.350 0.000 0.000 0.264 7 E C -0.223 176.337 176.600 -0.067 0.000 1.050 7 E CA -0.166 56.203 56.400 -0.051 0.000 0.896 7 E CB 1.315 30.992 29.700 -0.038 0.000 0.982 7 E HN 0.830 nan 8.360 nan 0.000 0.424 8 A N 2.846 125.619 122.820 -0.079 0.000 2.408 8 A HA 0.173 4.493 4.320 0.000 0.000 0.295 8 A C -1.074 176.469 177.584 -0.068 0.000 1.040 8 A CA -0.832 51.153 52.037 -0.086 0.000 0.707 8 A CB 1.352 20.269 19.000 -0.138 0.000 1.235 8 A HN 0.604 nan 8.150 nan 0.000 0.418 9 D N 4.653 125.026 120.400 -0.044 0.000 2.338 9 D HA 0.167 4.807 4.640 0.000 0.000 0.255 9 D C -1.196 175.098 176.300 -0.010 0.000 1.237 9 D CA -1.478 52.510 54.000 -0.020 0.000 0.883 9 D CB 1.329 42.127 40.800 -0.004 0.000 1.087 9 D HN 0.264 nan 8.370 nan 0.000 0.485 10 P HA -0.143 nan 4.420 nan 0.000 0.219 10 P C 0.552 177.919 177.300 0.112 0.000 1.146 10 P CA 0.842 63.958 63.100 0.027 0.000 0.808 10 P CB 0.545 32.253 31.700 0.014 0.000 0.779 11 D N -0.386 120.077 120.400 0.104 0.000 2.277 11 D HA -0.031 4.609 4.640 0.000 0.000 0.208 11 D C 1.283 177.756 176.300 0.288 0.000 0.962 11 D CA 1.514 55.605 54.000 0.152 0.000 0.865 11 D CB -0.048 40.796 40.800 0.073 0.000 0.939 11 D HN 0.347 nan 8.370 nan 0.000 0.510 12 T N -2.844 111.835 114.554 0.209 0.000 3.393 12 T HA 0.272 4.622 4.350 0.000 0.000 0.298 12 T C 0.140 174.792 174.700 -0.080 0.000 1.004 12 T CA -0.480 61.734 62.100 0.191 0.000 0.956 12 T CB 0.649 69.577 68.868 0.100 0.000 1.182 12 T HN -0.282 nan 8.240 nan 0.000 0.497 13 T N 1.664 116.124 114.554 -0.156 0.000 2.933 13 T HA 0.747 5.097 4.350 0.000 0.000 0.305 13 T C -1.450 173.054 174.700 -0.327 0.000 1.092 13 T CA -0.449 61.492 62.100 -0.265 0.000 1.008 13 T CB 1.737 70.526 68.868 -0.131 0.000 1.102 13 T HN 0.536 nan 8.240 nan 0.000 0.469 14 A N 3.377 125.998 122.820 -0.333 0.000 2.343 14 A HA 0.836 5.156 4.320 0.000 0.000 0.316 14 A C -0.554 176.957 177.584 -0.122 0.000 1.104 14 A CA -0.736 51.170 52.037 -0.218 0.000 0.768 14 A CB 1.067 19.914 19.000 -0.254 0.000 1.213 14 A HN 0.726 nan 8.150 nan 0.000 0.456 15 K N 0.293 120.643 120.400 -0.083 0.000 2.238 15 K HA 0.883 5.203 4.320 0.000 0.000 0.239 15 K C -0.620 176.030 176.600 0.083 0.000 0.987 15 K CA -0.582 55.682 56.287 -0.038 0.000 0.857 15 K CB 2.470 34.818 32.500 -0.253 0.000 1.154 15 K HN 1.059 nan 8.250 nan 0.000 0.439 16 A N 1.487 124.432 122.820 0.209 0.000 2.594 16 A HA 0.647 4.967 4.320 0.000 0.000 0.296 16 A C -1.577 176.082 177.584 0.125 0.000 1.056 16 A CA -0.751 51.373 52.037 0.145 0.000 0.693 16 A CB 1.279 20.316 19.000 0.061 0.000 1.278 16 A HN 0.590 nan 8.150 nan 0.000 0.408 17 M N 1.410 121.030 119.600 0.034 0.000 2.520 17 M HA 0.511 4.991 4.480 0.000 0.000 0.283 17 M C -1.591 174.662 176.300 -0.078 0.000 1.237 17 M CA -0.345 54.919 55.300 -0.061 0.000 0.885 17 M CB 2.360 34.883 32.600 -0.128 0.000 1.727 17 M HN 0.601 nan 8.290 nan 0.000 0.468 18 L N 2.078 123.234 121.223 -0.112 0.000 2.334 18 L HA 0.646 4.986 4.340 0.000 0.000 0.276 18 L C -0.538 176.282 176.870 -0.083 0.000 1.014 18 L CA -0.993 53.786 54.840 -0.102 0.000 0.815 18 L CB 1.609 43.579 42.059 -0.148 0.000 1.268 18 L HN 0.551 nan 8.230 nan 0.000 0.428 19 R N 2.380 122.843 120.500 -0.062 0.000 2.437 19 R HA 0.264 4.604 4.340 0.000 0.000 0.310 19 R C -0.366 175.908 176.300 -0.043 0.000 0.955 19 R CA -0.671 55.395 56.100 -0.056 0.000 0.851 19 R CB 1.566 31.836 30.300 -0.051 0.000 1.161 19 R HN 0.649 nan 8.270 nan 0.000 0.446 20 E N 1.504 121.677 120.200 -0.044 0.000 2.269 20 E HA -0.234 4.116 4.350 0.000 0.000 0.223 20 E C -0.409 176.177 176.600 -0.024 0.000 1.244 20 E CA 0.691 57.069 56.400 -0.037 0.000 0.713 20 E CB -0.410 29.270 29.700 -0.035 0.000 1.178 20 E HN 0.206 nan 8.360 nan 0.000 0.370 21 R N 0.949 121.439 120.500 -0.016 0.000 2.389 21 R HA 0.120 4.460 4.340 0.000 0.000 0.295 21 R C 0.455 176.760 176.300 0.009 0.000 1.075 21 R CA 0.137 56.237 56.100 0.001 0.000 1.005 21 R CB 0.415 30.722 30.300 0.012 0.000 0.987 21 R HN 0.307 nan 8.270 nan 0.000 0.452 22 Q N 4.362 124.169 119.800 0.010 0.000 2.472 22 Q HA 0.275 4.615 4.340 0.000 0.000 0.227 22 Q C 0.129 176.142 176.000 0.021 0.000 1.156 22 Q CA 0.110 55.917 55.803 0.007 0.000 0.924 22 Q CB 0.374 29.115 28.738 0.004 0.000 1.354 22 Q HN 0.483 nan 8.270 nan 0.000 0.525 23 M N -1.973 117.644 119.600 0.029 0.000 2.880 23 M HA 0.441 4.921 4.480 0.000 0.000 0.269 23 M C -0.644 175.665 176.300 0.015 0.000 1.248 23 M CA -1.099 54.227 55.300 0.043 0.000 0.821 23 M CB 1.612 34.271 32.600 0.097 0.000 1.650 23 M HN 0.061 nan 8.290 nan 0.000 0.479 24 S N 0.721 116.396 115.700 -0.043 0.000 2.509 24 S HA 0.113 4.583 4.470 0.000 0.000 0.287 24 S C 0.355 174.921 174.600 -0.057 0.000 1.248 24 S CA -0.327 57.753 58.200 -0.201 0.000 1.089 24 S CB -0.190 62.565 63.200 -0.741 0.000 0.900 24 S HN 0.627 nan 8.310 nan 0.000 0.496 25 F N 5.913 125.750 119.950 -0.188 0.000 2.186 25 F HA 0.062 4.589 4.527 0.000 0.000 0.299 25 F C 1.803 177.492 175.800 -0.186 0.000 1.090 25 F CA 1.482 59.401 58.000 -0.136 0.000 1.307 25 F CB -0.313 38.606 39.000 -0.135 0.000 1.019 25 F HN 0.658 nan 8.300 nan 0.000 0.489 26 K N -0.700 119.428 120.400 -0.455 0.000 2.097 26 K HA -0.171 4.149 4.320 0.000 0.000 0.206 26 K C 1.978 178.343 176.600 -0.392 0.000 1.049 26 K CA 1.838 57.745 56.287 -0.635 0.000 0.933 26 K CB -0.539 31.492 32.500 -0.782 0.000 0.717 26 K HN 0.487 nan 8.250 nan 0.000 0.442 27 H N -0.131 118.735 119.070 -0.339 0.000 2.357 27 H HA -0.040 4.516 4.556 0.000 0.000 0.301 27 H C 2.335 177.512 175.328 -0.252 0.000 1.082 27 H CA 0.915 56.791 56.048 -0.288 0.000 1.342 27 H CB 0.221 29.930 29.762 -0.088 0.000 1.389 27 H HN 0.110 nan 8.280 nan 0.000 0.511 28 S N 1.005 116.685 115.700 -0.033 0.000 2.359 28 S HA -0.165 4.305 4.470 0.000 0.000 0.224 28 S C 1.877 176.386 174.600 -0.152 0.000 1.035 28 S CA 1.236 59.429 58.200 -0.012 0.000 1.018 28 S CB -0.118 63.237 63.200 0.258 0.000 0.876 28 S HN 0.401 nan 8.310 nan 0.000 0.448 29 K N 1.806 122.032 120.400 -0.290 0.000 2.034 29 K HA -0.161 4.159 4.320 0.000 0.000 0.214 29 K C 2.494 178.950 176.600 -0.240 0.000 1.051 29 K CA 1.449 57.556 56.287 -0.301 0.000 0.931 29 K CB -0.564 31.697 32.500 -0.398 0.000 0.715 29 K HN 0.358 nan 8.250 nan 0.000 0.446 30 A N 1.575 124.240 122.820 -0.259 0.000 1.892 30 A HA -0.210 4.110 4.320 0.000 0.000 0.218 30 A C 2.218 179.700 177.584 -0.170 0.000 1.188 30 A CA 1.679 53.589 52.037 -0.212 0.000 0.631 30 A CB -0.744 18.106 19.000 -0.250 0.000 0.822 30 A HN 0.234 nan 8.150 nan 0.000 0.447 31 I N -0.620 119.803 120.570 -0.245 0.000 2.163 31 I HA -0.259 3.911 4.170 0.000 0.000 0.240 31 I C 3.048 178.973 176.117 -0.321 0.000 1.081 31 I CA 0.991 62.086 61.300 -0.340 0.000 1.353 31 I CB -0.562 36.993 38.000 -0.741 0.000 1.054 31 I HN 0.383 nan 8.210 nan 0.000 0.407 32 A N 1.051 123.691 122.820 -0.301 0.000 1.859 32 A HA -0.327 3.993 4.320 0.000 0.000 0.218 32 A C 2.411 179.932 177.584 -0.105 0.000 1.209 32 A CA 2.413 54.405 52.037 -0.074 0.000 0.639 32 A CB -0.992 18.020 19.000 0.019 0.000 0.835 32 A HN 0.390 nan 8.150 nan 0.000 0.450 33 R N -0.478 119.943 120.500 -0.132 0.000 2.159 33 R HA -0.304 4.036 4.340 0.000 0.000 0.249 33 R C 2.146 178.365 176.300 -0.135 0.000 1.136 33 R CA 2.470 58.489 56.100 -0.134 0.000 0.951 33 R CB -0.367 29.836 30.300 -0.161 0.000 0.876 33 R HN 0.593 nan 8.270 nan 0.000 0.440 34 E N 0.619 120.730 120.200 -0.148 0.000 2.072 34 E HA -0.149 4.201 4.350 0.000 0.000 0.191 34 E C 1.854 178.310 176.600 -0.240 0.000 0.985 34 E CA 1.790 58.077 56.400 -0.188 0.000 0.801 34 E CB -0.197 29.403 29.700 -0.166 0.000 0.750 34 E HN 0.696 nan 8.360 nan 0.000 0.452 35 I N -1.766 118.698 120.570 -0.177 0.000 3.578 35 I HA 0.142 4.312 4.170 0.000 0.000 0.295 35 I C 0.899 176.970 176.117 -0.076 0.000 1.280 35 I CA -0.216 60.999 61.300 -0.141 0.000 1.347 35 I CB -0.212 37.768 38.000 -0.034 0.000 1.051 35 I HN -0.153 nan 8.210 nan 0.000 0.460 36 K N 2.264 122.623 120.400 -0.069 0.000 2.448 36 K HA 0.243 4.563 4.320 0.000 0.000 0.278 36 K C 1.213 177.786 176.600 -0.045 0.000 1.009 36 K CA 1.164 57.426 56.287 -0.041 0.000 0.995 36 K CB 0.331 32.805 32.500 -0.044 0.000 0.917 36 K HN 0.472 nan 8.250 nan 0.000 0.481 37 G N 2.785 111.571 108.800 -0.022 0.000 2.253 37 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 37 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 37 G C -0.040 174.844 174.900 -0.027 0.000 0.998 37 G CA 0.330 45.416 45.100 -0.023 0.000 0.621 37 G HN 0.608 nan 8.290 nan 0.000 0.524 38 K N 0.478 120.856 120.400 -0.036 0.000 2.102 38 K HA 0.509 4.829 4.320 0.000 0.000 0.244 38 K C 0.166 176.761 176.600 -0.008 0.000 1.021 38 K CA -0.026 56.242 56.287 -0.033 0.000 0.913 38 K CB 0.553 33.021 32.500 -0.055 0.000 1.062 38 K HN 0.055 nan 8.250 nan 0.000 0.485 39 T N 1.057 115.612 114.554 0.001 0.000 2.856 39 T HA 0.149 4.499 4.350 0.000 0.000 0.292 39 T C 1.283 175.998 174.700 0.025 0.000 0.980 39 T CA -0.036 62.072 62.100 0.012 0.000 1.091 39 T CB 1.296 70.173 68.868 0.016 0.000 0.936 39 T HN 0.660 nan 8.240 nan 0.000 0.503 40 A N 4.156 126.992 122.820 0.027 0.000 1.929 40 A HA -0.156 4.164 4.320 0.000 0.000 0.221 40 A C 2.417 180.031 177.584 0.051 0.000 1.211 40 A CA 2.644 54.705 52.037 0.040 0.000 0.657 40 A CB -1.429 17.591 19.000 0.032 0.000 0.827 40 A HN 0.947 nan 8.150 nan 0.000 0.462 41 G N -0.791 108.035 108.800 0.044 0.000 2.433 41 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 41 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 41 G C 1.378 176.313 174.900 0.058 0.000 1.186 41 G CA 1.001 46.131 45.100 0.049 0.000 0.779 41 G HN 0.704 nan 8.290 nan 0.000 0.543 42 E N 0.810 121.041 120.200 0.051 0.000 2.097 42 E HA -0.143 4.207 4.350 0.000 0.000 0.196 42 E C 2.910 179.567 176.600 0.095 0.000 1.000 42 E CA 0.883 57.319 56.400 0.059 0.000 0.804 42 E CB -0.281 29.438 29.700 0.031 0.000 0.740 42 E HN 0.415 nan 8.360 nan 0.000 0.454 43 A N 1.224 124.095 122.820 0.085 0.000 1.883 43 A HA -0.181 4.139 4.320 0.000 0.000 0.217 43 A C 2.580 180.265 177.584 0.169 0.000 1.186 43 A CA 1.545 53.659 52.037 0.128 0.000 0.624 43 A CB -0.831 18.231 19.000 0.103 0.000 0.822 43 A HN 0.129 nan 8.150 nan 0.000 0.444 44 V N 0.773 120.759 119.914 0.120 0.000 2.255 44 V HA -0.278 3.842 4.120 0.000 0.000 0.247 44 V C 2.243 178.396 176.094 0.099 0.000 1.051 44 V CA 2.326 64.689 62.300 0.104 0.000 1.018 44 V CB -0.913 30.955 31.823 0.076 0.000 0.641 44 V HN 0.528 nan 8.190 nan 0.000 0.445 45 D N -1.034 119.423 120.400 0.095 0.000 2.123 45 D HA -0.231 4.409 4.640 0.000 0.000 0.196 45 D C 1.944 178.302 176.300 0.096 0.000 0.992 45 D CA 1.915 55.964 54.000 0.081 0.000 0.833 45 D CB -0.357 40.490 40.800 0.077 0.000 0.954 45 D HN 0.581 nan 8.370 nan 0.000 0.455 46 Y N 1.766 122.080 120.300 0.023 0.000 2.070 46 Y HA -0.208 4.342 4.550 0.000 0.000 0.280 46 Y C 2.347 178.262 175.900 0.024 0.000 1.148 46 Y CA 1.460 59.572 58.100 0.020 0.000 1.125 46 Y CB -0.641 37.826 38.460 0.011 0.000 0.975 46 Y HN -0.100 nan 8.280 nan 0.000 0.492 47 L N 0.153 121.376 121.223 0.001 0.000 2.187 47 L HA -0.234 4.106 4.340 0.000 0.000 0.213 47 L C 2.254 179.066 176.870 -0.096 0.000 1.100 47 L CA 1.775 56.563 54.840 -0.087 0.000 0.765 47 L CB -0.593 41.513 42.059 0.079 0.000 0.904 47 L HN 0.401 nan 8.230 nan 0.000 0.437 48 E N 0.096 120.268 120.200 -0.047 0.000 2.158 48 E HA -0.122 4.228 4.350 0.000 0.000 0.191 48 E C 2.331 178.889 176.600 -0.070 0.000 0.982 48 E CA 0.928 57.307 56.400 -0.035 0.000 0.823 48 E CB -0.078 29.621 29.700 -0.003 0.000 0.766 48 E HN 0.494 nan 8.360 nan 0.000 0.468 49 A N 1.179 123.936 122.820 -0.105 0.000 1.930 49 A HA -0.099 4.221 4.320 0.000 0.000 0.217 49 A C 2.485 179.987 177.584 -0.137 0.000 1.175 49 A CA 0.820 52.792 52.037 -0.108 0.000 0.627 49 A CB -0.511 18.431 19.000 -0.096 0.000 0.815 49 A HN 0.080 nan 8.150 nan 0.000 0.443 50 V N 0.453 120.225 119.914 -0.236 0.000 2.237 50 V HA -0.295 3.825 4.120 0.000 0.000 0.245 50 V C 2.414 178.484 176.094 -0.040 0.000 1.046 50 V CA 2.193 64.401 62.300 -0.153 0.000 1.007 50 V CB -0.756 30.891 31.823 -0.294 0.000 0.638 50 V HN 0.591 nan 8.190 nan 0.000 0.445 51 I N 0.088 120.620 120.570 -0.064 0.000 2.315 51 I HA -0.260 3.910 4.170 0.000 0.000 0.251 51 I C 2.551 178.630 176.117 -0.064 0.000 1.125 51 I CA 1.767 63.045 61.300 -0.037 0.000 1.392 51 I CB -0.329 37.658 38.000 -0.023 0.000 1.065 51 I HN 0.360 nan 8.210 nan 0.000 0.424 52 E N 1.018 121.169 120.200 -0.081 0.000 2.216 52 E HA -0.051 4.299 4.350 0.000 0.000 0.192 52 E C 1.482 177.980 176.600 -0.170 0.000 0.988 52 E CA 1.036 57.378 56.400 -0.097 0.000 0.834 52 E CB -0.034 29.620 29.700 -0.075 0.000 0.772 52 E HN 0.430 nan 8.360 nan 0.000 0.479 53 G N 0.225 108.892 108.800 -0.221 0.000 2.131 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.223 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.223 53 G C 0.345 175.023 174.900 -0.371 0.000 0.990 53 G CA 0.373 45.156 45.100 -0.529 0.000 0.671 53 G HN 0.356 nan 8.290 nan 0.000 0.521 54 D N -0.614 119.709 120.400 -0.129 0.000 2.379 54 D HA 0.186 4.826 4.640 0.000 0.000 0.208 54 D C 0.834 177.165 176.300 0.051 0.000 1.065 54 D CA 0.633 54.607 54.000 -0.043 0.000 0.848 54 D CB 0.782 41.557 40.800 -0.040 0.000 0.949 54 D HN 0.452 nan 8.370 nan 0.000 0.509 55 Q N 1.032 120.892 119.800 0.100 0.000 2.285 55 Q HA 0.322 4.662 4.340 0.000 0.000 0.269 55 Q C -2.833 173.239 176.000 0.120 0.000 1.030 55 Q CA -1.824 54.028 55.803 0.080 0.000 0.788 55 Q CB 3.371 32.049 28.738 -0.101 0.000 1.266 55 Q HN -0.126 nan 8.270 nan 0.000 0.438 56 P HA 0.281 nan 4.420 nan 0.000 0.287 56 P C -0.932 176.272 177.300 -0.160 0.000 1.270 56 P CA -0.525 62.361 63.100 -0.357 0.000 0.844 56 P CB 1.563 33.027 31.700 -0.394 0.000 1.068 57 V N 4.373 124.139 119.914 -0.246 0.000 2.364 57 V HA 0.234 4.354 4.120 0.000 0.000 0.272 57 V C -2.091 174.015 176.094 0.020 0.000 1.036 57 V CA -2.014 60.293 62.300 0.010 0.000 0.880 57 V CB 0.877 32.747 31.823 0.079 0.000 0.991 57 V HN 0.522 nan 8.190 nan 0.000 0.460 58 P HA 0.125 nan 4.420 nan 0.000 0.267 58 P C -0.657 176.803 177.300 0.267 0.000 1.205 58 P CA 0.300 63.469 63.100 0.114 0.000 0.765 58 P CB 0.129 31.846 31.700 0.028 0.000 0.828 59 F N 3.293 123.223 119.950 -0.033 0.000 2.293 59 F HA 0.241 4.768 4.527 0.000 0.000 0.370 59 F C 1.433 177.167 175.800 -0.111 0.000 1.090 59 F CA -0.500 57.474 58.000 -0.043 0.000 1.133 59 F CB 0.977 40.007 39.000 0.050 0.000 1.360 59 F HN 0.251 nan 8.300 nan 0.000 0.489 60 K N 1.558 121.789 120.400 -0.282 0.000 2.284 60 K HA -0.042 4.278 4.320 0.000 0.000 0.198 60 K C 1.520 177.879 176.600 -0.402 0.000 1.048 60 K CA 0.412 56.270 56.287 -0.716 0.000 0.987 60 K CB 0.390 32.271 32.500 -1.031 0.000 0.800 60 K HN 0.569 nan 8.250 nan 0.000 0.486 61 Q N -0.084 119.508 119.800 -0.348 0.000 2.481 61 Q HA 0.020 4.360 4.340 0.000 0.000 0.219 61 Q C 0.201 175.945 176.000 -0.427 0.000 0.920 61 Q CA 0.215 55.766 55.803 -0.419 0.000 0.915 61 Q CB 0.734 29.103 28.738 -0.615 0.000 1.057 61 Q HN 0.287 nan 8.270 nan 0.000 0.581 62 H N 1.978 120.973 119.070 -0.124 0.000 2.588 62 H HA 0.148 4.704 4.556 0.000 0.000 0.223 62 H C -0.414 174.939 175.328 0.042 0.000 1.804 62 H CA -0.018 55.977 56.048 -0.090 0.000 1.269 62 H CB -0.015 29.620 29.762 -0.212 0.000 1.670 62 H HN 0.440 nan 8.280 nan 0.000 0.539 63 N N -0.622 118.196 118.700 0.197 0.000 2.187 63 N HA -0.073 4.667 4.740 0.000 0.000 0.212 63 N C 0.007 175.650 175.510 0.220 0.000 1.152 63 N CA -0.363 52.865 53.050 0.296 0.000 0.872 63 N CB 0.081 38.786 38.487 0.363 0.000 1.025 63 N HN 0.049 nan 8.380 nan 0.000 0.514 64 S N -0.342 115.457 115.700 0.165 0.000 2.544 64 S HA 0.395 4.865 4.470 0.000 0.000 0.290 64 S C 1.493 176.160 174.600 0.112 0.000 1.276 64 S CA 0.076 58.348 58.200 0.121 0.000 1.075 64 S CB 0.201 63.457 63.200 0.093 0.000 0.849 64 S HN 0.719 nan 8.310 nan 0.000 0.494 65 G N 1.457 110.306 108.800 0.082 0.000 2.189 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 65 G C 0.129 175.065 174.900 0.060 0.000 0.975 65 G CA 0.089 45.223 45.100 0.057 0.000 0.644 65 G HN 1.085 nan 8.290 nan 0.000 0.537 66 V N 1.142 121.117 119.914 0.101 0.000 2.614 66 V HA 0.571 4.691 4.120 0.000 0.000 0.291 66 V C 1.393 177.519 176.094 0.053 0.000 1.049 66 V CA 0.219 62.575 62.300 0.092 0.000 1.038 66 V CB 1.322 33.242 31.823 0.161 0.000 0.980 66 V HN 0.682 nan 8.190 nan 0.000 0.481 67 G N 2.373 111.178 108.800 0.009 0.000 2.420 67 G HA2 0.370 4.330 3.960 0.000 0.000 0.284 67 G HA3 0.370 4.330 3.960 0.000 0.000 0.284 67 G C -0.316 174.625 174.900 0.067 0.000 1.177 67 G CA -0.455 44.629 45.100 -0.026 0.000 0.841 67 G HN 0.839 nan 8.290 nan 0.000 0.527 68 H N 0.616 119.650 119.070 -0.061 0.000 2.852 68 H HA 0.182 4.738 4.556 0.000 0.000 0.362 68 H C -0.133 175.156 175.328 -0.064 0.000 1.122 68 H CA -0.088 55.913 56.048 -0.079 0.000 1.419 68 H CB 0.855 30.563 29.762 -0.090 0.000 1.401 68 H HN 0.083 nan 8.280 nan 0.000 0.609 69 K N 1.396 121.821 120.400 0.042 0.000 2.507 69 K HA 0.088 4.408 4.320 0.000 0.000 0.252 69 K C 0.728 177.327 176.600 -0.000 0.000 0.943 69 K CA -0.399 55.892 56.287 0.007 0.000 0.808 69 K CB 1.991 34.458 32.500 -0.056 0.000 1.142 69 K HN 0.735 nan 8.250 nan 0.000 0.426 70 S N 2.212 117.922 115.700 0.017 0.000 2.383 70 S HA -0.185 4.285 4.470 0.000 0.000 0.229 70 S C 1.309 175.915 174.600 0.009 0.000 1.030 70 S CA 1.085 59.290 58.200 0.008 0.000 1.002 70 S CB -0.102 63.108 63.200 0.016 0.000 0.829 70 S HN 0.572 nan 8.310 nan 0.000 0.467 71 K N 0.856 121.270 120.400 0.024 0.000 2.362 71 K HA 0.151 4.471 4.320 0.000 0.000 0.200 71 K C 0.002 176.621 176.600 0.031 0.000 1.046 71 K CA 0.245 56.551 56.287 0.033 0.000 0.952 71 K CB -0.258 32.275 32.500 0.053 0.000 0.753 71 K HN 0.252 nan 8.250 nan 0.000 0.466 72 V N 2.638 122.564 119.914 0.020 0.000 2.529 72 V HA -0.045 4.075 4.120 0.000 0.000 0.292 72 V C -0.181 175.937 176.094 0.039 0.000 1.028 72 V CA -0.056 62.270 62.300 0.042 0.000 1.074 72 V CB 0.825 32.684 31.823 0.061 0.000 0.958 72 V HN 0.133 nan 8.190 nan 0.000 0.481 73 D N 3.317 123.750 120.400 0.055 0.000 2.256 73 D HA 0.569 5.209 4.640 0.000 0.000 0.240 73 D C 0.792 177.135 176.300 0.071 0.000 1.062 73 D CA 0.766 54.792 54.000 0.043 0.000 0.832 73 D CB 1.278 42.095 40.800 0.028 0.000 1.135 73 D HN 0.785 nan 8.370 nan 0.000 0.484 74 G N 3.380 112.218 108.800 0.063 0.000 2.176 74 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 74 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 74 G C -0.122 174.906 174.900 0.213 0.000 0.979 74 G CA 0.235 45.393 45.100 0.097 0.000 0.641 74 G HN 0.491 nan 8.290 nan 0.000 0.530 75 W N -0.295 120.960 121.300 -0.074 0.000 2.961 75 W HA 0.432 5.092 4.660 0.000 0.000 0.368 75 W C -0.281 176.148 176.519 -0.149 0.000 1.213 75 W CA 0.443 57.730 57.345 -0.096 0.000 1.173 75 W CB 0.829 30.247 29.460 -0.071 0.000 1.487 75 W HN 0.094 nan 8.180 nan 0.000 0.585 76 D N 0.912 120.712 120.400 -1.000 0.000 3.084 76 D HA 0.238 4.878 4.640 0.000 0.000 0.294 76 D C 0.550 176.622 176.300 -0.380 0.000 1.165 76 D CA 0.267 53.797 54.000 -0.783 0.000 1.008 76 D CB -0.737 39.230 40.800 -1.389 0.000 1.266 76 D HN 0.303 nan 8.370 nan 0.000 0.449 77 A N -0.079 122.618 122.820 -0.204 0.000 2.425 77 A HA 0.638 4.958 4.320 0.000 0.000 0.249 77 A C 0.545 178.219 177.584 0.150 0.000 1.084 77 A CA 0.455 52.575 52.037 0.138 0.000 0.781 77 A CB 0.242 19.416 19.000 0.291 0.000 1.019 77 A HN 0.570 nan 8.150 nan 0.000 0.490 78 G N 0.969 109.696 108.800 -0.121 0.000 2.579 78 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 78 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 78 G C -0.961 173.459 174.900 -0.801 0.000 1.484 78 G CA -0.755 44.091 45.100 -0.423 0.000 0.813 78 G HN 0.826 nan 8.290 nan 0.000 0.515 79 R N -1.333 118.414 120.500 -1.255 0.000 2.962 79 R HA 0.515 4.855 4.340 0.000 0.000 0.256 79 R C -1.316 174.325 176.300 -1.099 0.000 1.199 79 R CA -0.907 54.498 56.100 -1.158 0.000 1.012 79 R CB 1.507 31.181 30.300 -1.044 0.000 1.289 79 R HN 0.503 nan 8.270 nan 0.000 0.462 80 Y N 0.272 120.399 120.300 -0.289 0.000 2.638 80 Y HA 0.306 4.856 4.550 0.000 0.000 0.367 80 Y C -2.126 173.681 175.900 -0.155 0.000 1.001 80 Y CA -2.214 55.771 58.100 -0.192 0.000 1.133 80 Y CB 0.594 38.966 38.460 -0.146 0.000 1.199 80 Y HN 0.198 nan 8.280 nan 0.000 0.642 81 P HA -0.004 nan 4.420 nan 0.000 0.262 81 P C 0.565 177.868 177.300 0.005 0.000 1.455 81 P CA 0.281 63.312 63.100 -0.115 0.000 1.217 81 P CB 0.321 31.885 31.700 -0.226 0.000 1.625 82 E N 2.837 123.062 120.200 0.042 0.000 2.107 82 E HA -0.187 4.163 4.350 0.000 0.000 0.191 82 E C 1.660 178.307 176.600 0.078 0.000 0.982 82 E CA 0.659 57.088 56.400 0.049 0.000 0.809 82 E CB -0.219 29.505 29.700 0.039 0.000 0.756 82 E HN 0.208 nan 8.360 nan 0.000 0.459 83 K N 0.908 121.371 120.400 0.104 0.000 1.985 83 K HA -0.129 4.191 4.320 0.000 0.000 0.210 83 K C 2.278 178.970 176.600 0.153 0.000 1.047 83 K CA 1.507 57.865 56.287 0.119 0.000 0.932 83 K CB -0.377 32.199 32.500 0.127 0.000 0.716 83 K HN 0.204 nan 8.250 nan 0.000 0.439 84 A N 0.507 123.442 122.820 0.192 0.000 1.933 84 A HA -0.145 4.175 4.320 0.000 0.000 0.218 84 A C 2.172 179.928 177.584 0.288 0.000 1.175 84 A CA 2.088 54.278 52.037 0.256 0.000 0.628 84 A CB -0.650 18.491 19.000 0.234 0.000 0.814 84 A HN 0.386 nan 8.150 nan 0.000 0.444 85 S N -0.235 115.553 115.700 0.147 0.000 2.368 85 S HA -0.165 4.305 4.470 0.000 0.000 0.225 85 S C 1.948 176.660 174.600 0.188 0.000 1.030 85 S CA 1.681 59.956 58.200 0.123 0.000 0.999 85 S CB -0.237 62.985 63.200 0.037 0.000 0.844 85 S HN 0.653 nan 8.310 nan 0.000 0.459 86 K N 1.320 121.806 120.400 0.144 0.000 2.097 86 K HA 0.001 4.321 4.320 0.000 0.000 0.206 86 K C 2.355 179.035 176.600 0.133 0.000 1.049 86 K CA 1.175 57.532 56.287 0.117 0.000 0.933 86 K CB -0.298 32.253 32.500 0.084 0.000 0.717 86 K HN 0.337 nan 8.250 nan 0.000 0.442 87 A N 0.667 123.588 122.820 0.169 0.000 1.969 87 A HA -0.114 4.206 4.320 0.000 0.000 0.218 87 A C 1.830 179.454 177.584 0.067 0.000 1.169 87 A CA 1.133 53.236 52.037 0.110 0.000 0.635 87 A CB -0.529 18.543 19.000 0.120 0.000 0.810 87 A HN 0.164 nan 8.150 nan 0.000 0.445 88 F N -0.120 119.858 119.950 0.047 0.000 2.259 88 F HA 0.009 4.536 4.527 0.000 0.000 0.298 88 F C 2.015 177.843 175.800 0.045 0.000 1.088 88 F CA 0.894 58.923 58.000 0.048 0.000 1.358 88 F CB -0.342 38.693 39.000 0.057 0.000 1.040 88 F HN 0.088 nan 8.300 nan 0.000 0.505 89 L N -0.547 120.793 121.223 0.194 0.000 2.141 89 L HA -0.210 4.130 4.340 0.000 0.000 0.209 89 L C 1.843 178.753 176.870 0.066 0.000 1.094 89 L CA 1.048 55.959 54.840 0.119 0.000 0.763 89 L CB -0.550 41.569 42.059 0.099 0.000 0.908 89 L HN 0.033 nan 8.230 nan 0.000 0.437 90 D N -0.191 120.237 120.400 0.045 0.000 2.103 90 D HA -0.157 4.483 4.640 0.000 0.000 0.199 90 D C 1.982 178.277 176.300 -0.009 0.000 0.978 90 D CA 0.816 54.825 54.000 0.015 0.000 0.829 90 D CB -0.097 40.706 40.800 0.005 0.000 0.981 90 D HN 0.061 nan 8.370 nan 0.000 0.464 91 L N 0.501 121.694 121.223 -0.051 0.000 2.012 91 L HA -0.119 4.221 4.340 0.000 0.000 0.210 91 L C 2.040 178.898 176.870 -0.021 0.000 1.073 91 L CA 1.531 56.321 54.840 -0.083 0.000 0.748 91 L CB -0.630 41.292 42.059 -0.229 0.000 0.891 91 L HN 0.050 nan 8.230 nan 0.000 0.431 92 L N -0.650 120.583 121.223 0.017 0.000 2.093 92 L HA -0.210 4.130 4.340 0.000 0.000 0.208 92 L C 2.589 179.481 176.870 0.037 0.000 1.085 92 L CA 1.637 56.503 54.840 0.044 0.000 0.755 92 L CB -0.587 41.519 42.059 0.079 0.000 0.904 92 L HN 0.452 nan 8.230 nan 0.000 0.435 93 E N 0.429 120.650 120.200 0.035 0.000 2.077 93 E HA -0.285 4.065 4.350 0.000 0.000 0.193 93 E C 1.900 178.516 176.600 0.026 0.000 0.989 93 E CA 1.681 58.100 56.400 0.032 0.000 0.800 93 E CB 0.029 29.747 29.700 0.029 0.000 0.746 93 E HN 0.409 nan 8.360 nan 0.000 0.452 94 N N 0.171 118.882 118.700 0.018 0.000 2.062 94 N HA -0.149 4.591 4.740 0.000 0.000 0.191 94 N C 1.729 177.254 175.510 0.026 0.000 1.042 94 N CA 2.074 55.134 53.050 0.017 0.000 0.845 94 N CB -0.369 38.123 38.487 0.008 0.000 1.024 94 N HN 0.237 nan 8.380 nan 0.000 0.424 95 A N 0.130 122.965 122.820 0.025 0.000 1.873 95 A HA -0.143 4.177 4.320 0.000 0.000 0.218 95 A C 2.412 180.013 177.584 0.028 0.000 1.193 95 A CA 2.025 54.078 52.037 0.026 0.000 0.629 95 A CB -1.163 17.850 19.000 0.022 0.000 0.826 95 A HN 0.216 nan 8.150 nan 0.000 0.447 96 V N -0.163 119.771 119.914 0.033 0.000 2.490 96 V HA -0.165 3.955 4.120 0.000 0.000 0.250 96 V C 2.718 178.849 176.094 0.061 0.000 1.061 96 V CA 1.842 64.168 62.300 0.043 0.000 1.064 96 V CB -1.351 30.498 31.823 0.044 0.000 0.670 96 V HN 0.650 nan 8.190 nan 0.000 0.461 97 G N 0.007 108.839 108.800 0.054 0.000 2.402 97 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 97 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 97 G C 1.366 176.322 174.900 0.092 0.000 1.162 97 G CA 0.922 46.059 45.100 0.062 0.000 0.777 97 G HN 0.613 nan 8.290 nan 0.000 0.539 98 N N 0.903 119.652 118.700 0.083 0.000 2.166 98 N HA -0.033 4.707 4.740 0.000 0.000 0.186 98 N C 2.522 178.135 175.510 0.173 0.000 1.019 98 N CA 0.719 53.838 53.050 0.116 0.000 0.856 98 N CB -0.125 38.408 38.487 0.077 0.000 0.993 98 N HN 0.349 nan 8.380 nan 0.000 0.426 99 A N 1.401 124.303 122.820 0.136 0.000 1.930 99 A HA -0.158 4.162 4.320 0.000 0.000 0.217 99 A C 1.686 179.461 177.584 0.317 0.000 1.175 99 A CA 1.418 53.576 52.037 0.202 0.000 0.627 99 A CB -0.178 18.856 19.000 0.057 0.000 0.815 99 A HN 0.152 nan 8.150 nan 0.000 0.443 100 D N -1.358 119.165 120.400 0.205 0.000 2.123 100 D HA -0.121 4.519 4.640 0.000 0.000 0.200 100 D C 1.629 178.024 176.300 0.159 0.000 0.976 100 D CA 1.539 55.641 54.000 0.169 0.000 0.831 100 D CB -0.520 40.355 40.800 0.124 0.000 0.974 100 D HN 0.664 nan 8.370 nan 0.000 0.469 101 H N 0.786 119.904 119.070 0.080 0.000 2.543 101 H HA 0.004 4.560 4.556 0.000 0.000 0.286 101 H C 1.340 176.697 175.328 0.047 0.000 1.037 101 H CA 1.186 57.265 56.048 0.052 0.000 1.250 101 H CB 0.142 29.933 29.762 0.048 0.000 1.373 101 H HN 0.127 nan 8.280 nan 0.000 0.580 102 Q N -1.550 118.290 119.800 0.067 0.000 2.282 102 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 102 Q C 1.104 176.960 176.000 -0.240 0.000 0.878 102 Q CA 0.313 56.099 55.803 -0.029 0.000 0.944 102 Q CB 1.177 30.063 28.738 0.246 0.000 1.100 102 Q HN 0.618 nan 8.270 nan 0.000 0.509 103 G N 0.264 108.975 108.800 -0.147 0.000 2.176 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 103 G C -0.032 174.742 174.900 -0.209 0.000 0.986 103 G CA -0.314 44.656 45.100 -0.216 0.000 0.643 103 G HN 0.222 nan 8.290 nan 0.000 0.522 104 F N 0.792 120.741 119.950 -0.001 0.000 2.284 104 F HA 0.575 5.102 4.527 0.000 0.000 0.297 104 F C 0.895 176.702 175.800 0.011 0.000 1.215 104 F CA -0.151 57.852 58.000 0.005 0.000 1.120 104 F CB 0.402 39.407 39.000 0.008 0.000 1.426 104 F HN -0.040 nan 8.300 nan 0.000 0.514 105 D N 0.073 120.623 120.400 0.250 0.000 2.505 105 D HA 0.244 4.884 4.640 0.000 0.000 0.242 105 D C 1.082 177.453 176.300 0.118 0.000 1.136 105 D CA -0.065 54.017 54.000 0.137 0.000 0.954 105 D CB 0.466 41.324 40.800 0.097 0.000 1.002 105 D HN 0.549 nan 8.370 nan 0.000 0.512 106 G N 2.738 111.607 108.800 0.115 0.000 2.802 106 G HA2 -0.391 3.569 3.960 0.000 0.000 0.222 106 G HA3 -0.391 3.569 3.960 0.000 0.000 0.222 106 G C 1.199 176.126 174.900 0.046 0.000 1.248 106 G CA 1.064 46.207 45.100 0.071 0.000 0.787 106 G HN 0.597 nan 8.290 nan 0.000 0.643 107 E N 0.666 120.895 120.200 0.048 0.000 2.169 107 E HA -0.216 4.134 4.350 0.000 0.000 0.202 107 E C 2.697 179.318 176.600 0.035 0.000 1.016 107 E CA 1.049 57.474 56.400 0.041 0.000 0.817 107 E CB -0.307 29.418 29.700 0.042 0.000 0.736 107 E HN 0.469 nan 8.360 nan 0.000 0.462 108 A N 0.577 123.421 122.820 0.039 0.000 2.206 108 A HA 0.039 4.359 4.320 0.000 0.000 0.211 108 A C 1.138 178.736 177.584 0.022 0.000 1.158 108 A CA 0.095 52.152 52.037 0.033 0.000 0.761 108 A CB -0.233 18.790 19.000 0.039 0.000 0.801 108 A HN 0.104 nan 8.150 nan 0.000 0.473 109 M N 0.561 120.168 119.600 0.011 0.000 2.243 109 M HA 0.128 4.608 4.480 0.000 0.000 0.341 109 M C -0.065 176.228 176.300 -0.012 0.000 1.130 109 M CA 0.327 55.617 55.300 -0.017 0.000 1.162 109 M CB 0.821 33.380 32.600 -0.069 0.000 1.497 109 M HN 0.124 nan 8.290 nan 0.000 0.456 110 T N 3.287 117.831 114.554 -0.017 0.000 2.889 110 T HA 0.398 4.748 4.350 0.000 0.000 0.291 110 T C 0.228 174.924 174.700 -0.007 0.000 0.995 110 T CA -0.485 61.611 62.100 -0.008 0.000 1.092 110 T CB 0.364 69.229 68.868 -0.006 0.000 0.954 110 T HN 0.432 nan 8.240 nan 0.000 0.506 111 I N 3.771 124.344 120.570 0.005 0.000 2.293 111 I HA 0.101 4.271 4.170 0.000 0.000 0.299 111 I C 1.732 177.867 176.117 0.029 0.000 1.153 111 I CA -0.047 61.264 61.300 0.019 0.000 1.302 111 I CB 0.307 38.320 38.000 0.022 0.000 1.460 111 I HN 0.692 nan 8.210 nan 0.000 0.552 112 K N 5.105 125.529 120.400 0.041 0.000 2.057 112 K HA -0.089 4.231 4.320 0.000 0.000 0.206 112 K C 0.637 177.324 176.600 0.145 0.000 1.050 112 K CA 1.232 57.558 56.287 0.065 0.000 0.935 112 K CB 0.299 32.826 32.500 0.046 0.000 0.715 112 K HN 0.570 nan 8.250 nan 0.000 0.439 113 H N -1.147 117.943 119.070 0.032 0.000 2.974 113 H HA 0.359 4.916 4.556 0.000 0.000 0.366 113 H C -2.119 173.257 175.328 0.081 0.000 1.155 113 H CA -0.748 55.334 56.048 0.056 0.000 1.186 113 H CB 2.201 32.007 29.762 0.073 0.000 1.799 113 H HN -0.060 nan 8.280 nan 0.000 0.541 114 V N 3.670 123.303 119.914 -0.469 0.000 2.739 114 V HA 0.692 4.812 4.120 0.000 0.000 0.293 114 V C -1.844 174.056 176.094 -0.323 0.000 1.199 114 V CA 0.246 62.386 62.300 -0.267 0.000 0.931 114 V CB 0.998 32.812 31.823 -0.015 0.000 1.052 114 V HN 1.013 nan 8.190 nan 0.000 0.441 115 A N 5.230 127.915 122.820 -0.225 0.000 2.549 115 A HA 1.031 5.351 4.320 0.000 0.000 0.297 115 A C -0.501 177.096 177.584 0.022 0.000 1.061 115 A CA -0.103 51.864 52.037 -0.117 0.000 0.690 115 A CB 1.967 20.892 19.000 -0.125 0.000 1.287 115 A HN 2.216 nan 8.150 nan 0.000 0.402 116 A N 1.088 123.899 122.820 -0.015 0.000 2.325 116 A HA 0.827 5.147 4.320 0.000 0.000 0.333 116 A C -0.764 176.846 177.584 0.043 0.000 1.155 116 A CA -0.346 51.784 52.037 0.155 0.000 0.814 116 A CB 0.481 19.652 19.000 0.286 0.000 1.206 116 A HN 0.982 nan 8.150 nan 0.000 0.482 117 H N 0.067 119.271 119.070 0.222 0.000 2.771 117 H HA 0.441 4.997 4.556 0.000 0.000 0.361 117 H C -0.616 174.481 175.328 -0.385 0.000 1.108 117 H CA -0.620 55.431 56.048 0.006 0.000 1.201 117 H CB 1.704 31.447 29.762 -0.031 0.000 1.681 117 H HN 0.634 nan 8.280 nan 0.000 0.534 118 K N 2.796 122.706 120.400 -0.816 0.000 2.231 118 K HA 0.192 4.512 4.320 0.000 0.000 0.275 118 K C -0.016 176.362 176.600 -0.369 0.000 1.105 118 K CA -0.157 55.611 56.287 -0.866 0.000 0.931 118 K CB 0.227 31.968 32.500 -1.265 0.000 1.296 118 K HN 0.458 nan 8.250 nan 0.000 0.446 119 V N 2.601 122.377 119.914 -0.229 0.000 3.217 119 V HA 0.131 4.251 4.120 0.000 0.000 0.264 119 V C 0.988 177.010 176.094 -0.120 0.000 1.135 119 V CA 0.881 63.097 62.300 -0.140 0.000 1.142 119 V CB -0.411 31.350 31.823 -0.103 0.000 0.754 119 V HN 0.985 nan 8.190 nan 0.000 0.484 120 G N -0.529 108.189 108.800 -0.136 0.000 2.324 120 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 120 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 120 G C -1.736 173.108 174.900 -0.093 0.000 1.297 120 G CA -0.750 44.290 45.100 -0.099 0.000 0.853 120 G HN 0.104 nan 8.290 nan 0.000 0.535 121 E N -0.157 120.003 120.200 -0.067 0.000 2.272 121 E HA 0.332 4.682 4.350 0.000 0.000 0.269 121 E C -0.780 175.799 176.600 -0.035 0.000 0.877 121 E CA -0.675 55.691 56.400 -0.056 0.000 0.755 121 E CB 2.714 32.383 29.700 -0.053 0.000 1.192 121 E HN 0.522 nan 8.360 nan 0.000 0.422 122 Q N 3.245 123.029 119.800 -0.027 0.000 2.323 122 Q HA 0.082 4.422 4.340 0.000 0.000 0.257 122 Q C -0.649 175.352 176.000 0.002 0.000 1.022 122 Q CA -0.125 55.673 55.803 -0.009 0.000 0.919 122 Q CB 0.634 29.370 28.738 -0.003 0.000 1.220 122 Q HN 0.428 nan 8.270 nan 0.000 0.427 123 Q N 1.954 121.760 119.800 0.009 0.000 2.327 123 Q HA 0.472 4.812 4.340 0.000 0.000 0.254 123 Q C -0.231 175.800 176.000 0.053 0.000 0.952 123 Q CA 0.004 55.822 55.803 0.025 0.000 0.884 123 Q CB 1.380 30.129 28.738 0.019 0.000 1.224 123 Q HN 0.768 nan 8.270 nan 0.000 0.422 124 G N 1.142 109.996 108.800 0.090 0.000 2.619 124 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 124 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 124 G C -1.544 173.455 174.900 0.165 0.000 1.334 124 G CA -0.618 44.567 45.100 0.142 0.000 0.934 124 G HN 0.363 nan 8.290 nan 0.000 0.476 125 R N -0.175 120.404 120.500 0.130 0.000 2.532 125 R HA 0.592 4.932 4.340 0.000 0.000 0.297 125 R C -0.897 175.414 176.300 0.018 0.000 0.984 125 R CA -0.868 55.288 56.100 0.092 0.000 0.884 125 R CB 1.666 31.992 30.300 0.043 0.000 1.182 125 R HN 0.470 nan 8.270 nan 0.000 0.442 126 K N 4.719 125.119 120.400 -0.001 0.000 2.307 126 K HA 0.542 4.862 4.320 0.000 0.000 0.263 126 K C -2.628 173.890 176.600 -0.138 0.000 0.973 126 K CA -2.253 53.904 56.287 -0.216 0.000 0.846 126 K CB 1.517 33.740 32.500 -0.461 0.000 1.100 126 K HN 0.276 nan 8.250 nan 0.000 0.438 127 P HA 0.187 nan 4.420 nan 0.000 0.271 127 P C -0.784 176.458 177.300 -0.096 0.000 1.216 127 P CA -0.227 62.815 63.100 -0.096 0.000 0.771 127 P CB 0.755 32.398 31.700 -0.095 0.000 0.864 128 R N 1.670 122.139 120.500 -0.053 0.000 2.960 128 R HA 0.772 5.112 4.340 0.000 0.000 0.249 128 R C -0.277 176.007 176.300 -0.027 0.000 1.192 128 R CA -1.192 54.886 56.100 -0.038 0.000 1.035 128 R CB 0.964 31.258 30.300 -0.011 0.000 1.234 128 R HN 0.425 nan 8.270 nan 0.000 0.493 129 A N 0.954 123.763 122.820 -0.018 0.000 2.366 129 A HA 0.424 4.744 4.320 0.000 0.000 0.249 129 A C 0.401 177.980 177.584 -0.007 0.000 1.084 129 A CA -0.069 51.960 52.037 -0.013 0.000 0.794 129 A CB 0.095 19.090 19.000 -0.008 0.000 1.034 129 A HN 0.771 nan 8.150 nan 0.000 0.491 130 M N -0.528 119.068 119.600 -0.007 0.000 2.965 130 M HA -0.174 4.306 4.480 0.000 0.000 0.213 130 M C 0.946 177.244 176.300 -0.005 0.000 0.564 130 M CA 1.363 56.661 55.300 -0.004 0.000 0.784 130 M CB -2.693 29.907 32.600 -0.001 0.000 2.816 130 M HN 2.491 nan 8.290 nan 0.000 0.409 131 G N 0.538 109.333 108.800 -0.008 0.000 2.143 131 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 131 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 131 G C 0.101 174.997 174.900 -0.007 0.000 0.991 131 G CA 0.795 45.890 45.100 -0.008 0.000 0.689 131 G HN 0.841 nan 8.290 nan 0.000 0.522 132 R N 0.076 120.573 120.500 -0.006 0.000 2.778 132 R HA 0.842 5.182 4.340 0.000 0.000 0.277 132 R C -0.231 176.067 176.300 -0.004 0.000 0.977 132 R CA 0.103 56.203 56.100 -0.002 0.000 0.950 132 R CB 1.641 31.944 30.300 0.004 0.000 1.165 132 R HN 0.784 nan 8.270 nan 0.000 0.474 133 A N 1.198 124.019 122.820 0.002 0.000 2.384 133 A HA 0.672 4.992 4.320 0.000 0.000 0.312 133 A C -1.068 176.532 177.584 0.027 0.000 1.113 133 A CA -0.531 51.508 52.037 0.004 0.000 0.779 133 A CB 1.685 20.684 19.000 -0.001 0.000 1.307 133 A HN 0.896 nan 8.150 nan 0.000 0.436 134 S N -0.156 115.573 115.700 0.048 0.000 2.588 134 S HA 0.800 5.270 4.470 0.000 0.000 0.275 134 S C -0.008 174.669 174.600 0.130 0.000 1.130 134 S CA -0.167 58.081 58.200 0.081 0.000 0.855 134 S CB 1.100 64.357 63.200 0.094 0.000 1.116 134 S HN 2.230 nan 8.310 nan 0.000 0.472 135 A N 1.302 124.196 122.820 0.124 0.000 2.536 135 A HA 0.396 4.716 4.320 0.000 0.000 0.234 135 A C -0.250 177.504 177.584 0.285 0.000 1.076 135 A CA -0.066 52.060 52.037 0.148 0.000 0.769 135 A CB -0.059 18.989 19.000 0.080 0.000 1.020 135 A HN 1.123 nan 8.150 nan 0.000 0.508 136 W N 3.126 124.424 121.300 -0.003 0.000 1.896 136 W HA 0.198 4.858 4.660 0.000 0.000 0.302 136 W C -1.409 175.107 176.519 -0.005 0.000 1.016 136 W CA -0.764 56.580 57.345 -0.003 0.000 1.200 136 W CB 0.693 30.152 29.460 -0.001 0.000 1.226 136 W HN 0.851 nan 8.180 nan 0.000 0.308 137 N N 1.435 120.093 118.700 -0.070 0.000 2.459 137 N HA 0.511 5.251 4.740 0.000 0.000 0.288 137 N C -0.704 174.731 175.510 -0.125 0.000 1.186 137 N CA -0.392 52.621 53.050 -0.061 0.000 0.917 137 N CB 1.871 40.334 38.487 -0.040 0.000 1.219 137 N HN -0.072 nan 8.380 nan 0.000 0.525 138 S N 0.726 116.382 115.700 -0.072 0.000 2.502 138 S HA 0.570 5.040 4.470 0.000 0.000 0.304 138 S C -2.585 171.976 174.600 -0.065 0.000 1.097 138 S CA -1.025 57.130 58.200 -0.075 0.000 1.045 138 S CB 2.175 65.352 63.200 -0.039 0.000 1.019 138 S HN 0.333 nan 8.310 nan 0.000 0.481 139 P HA 0.321 nan 4.420 nan 0.000 0.274 139 P C -1.081 176.186 177.300 -0.055 0.000 1.237 139 P CA -0.496 62.562 63.100 -0.069 0.000 0.793 139 P CB 0.429 32.099 31.700 -0.049 0.000 0.977 140 Q N 0.442 120.196 119.800 -0.077 0.000 2.290 140 Q HA 0.482 4.822 4.340 0.000 0.000 0.269 140 Q C -1.294 174.657 176.000 -0.083 0.000 1.016 140 Q CA -0.747 55.019 55.803 -0.061 0.000 0.754 140 Q CB 1.935 30.636 28.738 -0.062 0.000 1.247 140 Q HN 0.144 nan 8.270 nan 0.000 0.451 141 V N 1.774 121.669 119.914 -0.032 0.000 2.667 141 V HA 0.461 4.581 4.120 0.000 0.000 0.308 141 V C -0.612 175.478 176.094 -0.006 0.000 1.048 141 V CA -0.680 61.616 62.300 -0.007 0.000 0.928 141 V CB 2.116 34.005 31.823 0.111 0.000 1.004 141 V HN 0.680 nan 8.190 nan 0.000 0.444 142 D N 1.152 121.556 120.400 0.007 0.000 2.340 142 D HA 0.736 5.376 4.640 0.000 0.000 0.240 142 D C -1.271 175.058 176.300 0.048 0.000 1.001 142 D CA -0.050 53.942 54.000 -0.013 0.000 0.888 142 D CB 2.253 43.023 40.800 -0.049 0.000 1.310 142 D HN 0.451 nan 8.370 nan 0.000 0.474 143 V N 1.538 121.438 119.914 -0.022 0.000 2.752 143 V HA 0.353 4.473 4.120 0.000 0.000 0.302 143 V C -1.536 174.513 176.094 -0.075 0.000 1.133 143 V CA -0.638 61.655 62.300 -0.012 0.000 0.919 143 V CB 1.726 33.468 31.823 -0.136 0.000 1.026 143 V HN 0.621 nan 8.190 nan 0.000 0.429 144 E N 6.274 126.464 120.200 -0.018 0.000 2.242 144 E HA 0.726 5.076 4.350 0.000 0.000 0.275 144 E C -1.274 175.367 176.600 0.068 0.000 1.002 144 E CA -0.934 55.456 56.400 -0.018 0.000 0.841 144 E CB 2.652 32.348 29.700 -0.006 0.000 1.109 144 E HN 0.473 nan 8.360 nan 0.000 0.394 145 L N 2.630 123.955 121.223 0.169 0.000 2.464 145 L HA 0.494 4.834 4.340 0.000 0.000 0.266 145 L C -1.770 175.216 176.870 0.193 0.000 0.965 145 L CA -0.688 54.233 54.840 0.135 0.000 0.833 145 L CB 1.836 43.931 42.059 0.060 0.000 1.296 145 L HN 0.728 nan 8.230 nan 0.000 0.405 146 I N 6.105 126.769 120.570 0.158 0.000 2.439 146 I HA 0.370 4.540 4.170 0.000 0.000 0.283 146 I C -0.786 175.344 176.117 0.022 0.000 1.023 146 I CA -0.524 60.829 61.300 0.089 0.000 1.100 146 I CB 1.644 39.717 38.000 0.121 0.000 1.238 146 I HN 0.445 nan 8.210 nan 0.000 0.445 147 L N 6.125 127.321 121.223 -0.045 0.000 2.334 147 L HA 0.506 4.846 4.340 0.000 0.000 0.277 147 L C 0.035 176.815 176.870 -0.149 0.000 1.075 147 L CA -0.191 54.597 54.840 -0.086 0.000 0.804 147 L CB 1.390 43.379 42.059 -0.116 0.000 1.174 147 L HN 0.607 nan 8.230 nan 0.000 0.438 148 E N 2.027 122.157 120.200 -0.116 0.000 2.293 148 E HA 0.265 4.615 4.350 0.000 0.000 0.270 148 E C -1.152 175.392 176.600 -0.093 0.000 0.879 148 E CA -0.737 55.590 56.400 -0.121 0.000 0.756 148 E CB 1.774 31.439 29.700 -0.059 0.000 1.208 148 E HN 0.524 nan 8.360 nan 0.000 0.428 149 E N 3.342 123.494 120.200 -0.079 0.000 2.413 149 E HA 0.103 4.453 4.350 0.000 0.000 0.263 149 E C -2.011 174.596 176.600 0.012 0.000 1.015 149 E CA -1.223 55.178 56.400 0.003 0.000 0.916 149 E CB 0.345 30.100 29.700 0.091 0.000 0.947 149 E HN 0.344 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.110 63.100 0.017 0.000 0.800 150 P CB 0.000 31.713 31.700 0.021 0.000 0.726