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 521p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTTG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 3.496 118.002 114.554 -0.079 0.000 2.902 2 T HA 0.310 4.662 4.350 0.003 0.000 0.301 2 T C -0.516 174.028 174.700 -0.260 0.000 1.012 2 T CA -0.044 61.955 62.100 -0.168 0.000 1.151 2 T CB -0.085 68.716 68.868 -0.112 0.000 0.946 2 T HN 0.601 nan 8.240 nan 0.000 0.542 3 E N 1.307 121.255 120.200 -0.419 0.000 2.393 3 E HA 0.569 4.921 4.350 0.003 0.000 0.273 3 E C -1.703 174.540 176.600 -0.595 0.000 0.918 3 E CA -1.154 55.013 56.400 -0.387 0.000 0.773 3 E CB 1.615 31.226 29.700 -0.148 0.000 1.275 3 E HN 0.568 nan 8.360 nan 0.000 0.451 4 Y N 0.171 120.471 120.300 0.000 0.000 2.373 4 Y HA 0.336 4.887 4.550 0.002 0.000 0.336 4 Y C -0.446 175.447 175.900 -0.011 0.000 0.979 4 Y CA -0.990 57.107 58.100 -0.004 0.000 1.080 4 Y CB 2.286 40.752 38.460 0.009 0.000 1.190 4 Y HN 0.224 nan 8.280 nan 0.000 0.446 5 K N 5.451 125.913 120.400 0.104 0.000 2.357 5 K HA 0.445 4.767 4.320 0.003 0.000 0.251 5 K C -1.196 175.374 176.600 -0.050 0.000 1.069 5 K CA -0.289 56.013 56.287 0.025 0.000 0.994 5 K CB 0.767 33.265 32.500 -0.003 0.000 1.411 5 K HN 0.586 nan 8.250 nan 0.000 0.450 6 L N 3.106 124.318 121.223 -0.019 0.000 2.276 6 L HA 0.424 4.766 4.340 0.003 0.000 0.286 6 L C -0.032 176.788 176.870 -0.083 0.000 1.061 6 L CA -1.104 53.698 54.840 -0.063 0.000 0.807 6 L CB 1.083 43.195 42.059 0.087 0.000 1.177 6 L HN 0.118 nan 8.230 nan 0.000 0.429 7 V N 3.993 123.785 119.914 -0.203 0.000 2.513 7 V HA 0.365 4.487 4.120 0.003 0.000 0.299 7 V C 0.094 176.197 176.094 0.016 0.000 1.035 7 V CA -0.672 61.575 62.300 -0.088 0.000 0.889 7 V CB 2.317 34.130 31.823 -0.017 0.000 0.988 7 V HN 0.466 nan 8.190 nan 0.000 0.440 8 V N 5.783 125.719 119.914 0.037 0.000 2.311 8 V HA 0.490 4.612 4.120 0.003 0.000 0.275 8 V C 0.110 176.235 176.094 0.052 0.000 1.022 8 V CA -0.438 61.886 62.300 0.040 0.000 0.830 8 V CB 1.126 32.979 31.823 0.051 0.000 1.012 8 V HN 0.742 nan 8.190 nan 0.000 0.452 9 V N 2.078 122.032 119.914 0.066 0.000 3.267 9 V HA 1.152 5.274 4.120 0.003 0.000 0.317 9 V C 0.369 176.316 176.094 -0.246 0.000 1.131 9 V CA -0.062 62.250 62.300 0.019 0.000 1.031 9 V CB 1.343 33.259 31.823 0.155 0.000 1.159 9 V HN 1.589 nan 8.190 nan 0.000 0.454 10 G N -0.710 107.703 108.800 -0.645 0.000 2.440 10 G HA2 0.512 4.474 3.960 0.003 0.000 0.684 10 G HA3 0.512 4.474 3.960 0.003 0.000 0.684 10 G C -0.212 174.616 174.900 -0.119 0.000 1.309 10 G CA -0.072 44.665 45.100 -0.605 0.000 0.931 10 G HN 2.114 nan 8.290 nan 0.000 0.612 11 A N -0.883 121.942 122.820 0.009 0.000 2.346 11 A HA 0.667 4.989 4.320 0.003 0.000 0.255 11 A C 0.882 178.530 177.584 0.106 0.000 1.113 11 A CA 0.561 52.683 52.037 0.141 0.000 0.798 11 A CB 0.250 19.341 19.000 0.151 0.000 1.073 11 A HN 1.914 nan 8.150 nan 0.000 0.502 12 V N 0.253 120.229 119.914 0.103 0.000 2.509 12 V HA 0.551 4.673 4.120 0.003 0.000 0.284 12 V C 1.393 177.504 176.094 0.028 0.000 1.047 12 V CA 1.004 63.340 62.300 0.059 0.000 0.952 12 V CB 0.198 32.056 31.823 0.059 0.000 0.988 12 V HN 1.906 nan 8.190 nan 0.000 0.469 13 G N 3.292 112.084 108.800 -0.012 0.000 2.308 13 G HA2 -0.261 3.701 3.960 0.003 0.000 0.221 13 G HA3 -0.261 3.701 3.960 0.003 0.000 0.221 13 G C 0.963 175.858 174.900 -0.007 0.000 1.032 13 G CA 0.786 45.863 45.100 -0.038 0.000 0.623 13 G HN 1.431 nan 8.290 nan 0.000 0.506 14 V N -0.930 118.999 119.914 0.024 0.000 2.370 14 V HA 0.280 4.402 4.120 0.003 0.000 0.252 14 V C 2.121 178.222 176.094 0.012 0.000 1.068 14 V CA 2.698 65.017 62.300 0.032 0.000 1.061 14 V CB -0.904 30.949 31.823 0.050 0.000 0.656 14 V HN 2.560 nan 8.190 nan 0.000 0.455 15 G N -0.631 108.173 108.800 0.008 0.000 2.247 15 G HA2 -0.138 3.824 3.960 0.003 0.000 0.111 15 G HA3 -0.138 3.824 3.960 0.003 0.000 0.111 15 G C 0.319 175.222 174.900 0.005 0.000 1.045 15 G CA 0.222 45.330 45.100 0.013 0.000 0.715 15 G HN 0.499 nan 8.290 nan 0.000 0.485 16 K N 0.212 120.617 120.400 0.008 0.000 2.001 16 K HA 0.004 4.326 4.320 0.003 0.000 0.208 16 K C 2.494 179.107 176.600 0.023 0.000 1.048 16 K CA 1.638 57.934 56.287 0.016 0.000 0.932 16 K CB -0.176 32.343 32.500 0.032 0.000 0.715 16 K HN 0.267 nan 8.250 nan 0.000 0.437 17 S N 0.777 116.487 115.700 0.015 0.000 2.453 17 S HA -0.045 4.427 4.470 0.003 0.000 0.231 17 S C 1.872 176.443 174.600 -0.048 0.000 1.005 17 S CA 0.926 59.123 58.200 -0.006 0.000 0.949 17 S CB 0.041 63.249 63.200 0.014 0.000 0.774 17 S HN 0.381 nan 8.310 nan 0.000 0.510 18 A N 0.709 123.511 122.820 -0.029 0.000 2.169 18 A HA 0.283 4.605 4.320 0.003 0.000 0.212 18 A C 1.839 179.436 177.584 0.020 0.000 1.153 18 A CA 0.403 52.426 52.037 -0.022 0.000 0.756 18 A CB -0.311 18.718 19.000 0.048 0.000 0.813 18 A HN 0.445 nan 8.150 nan 0.000 0.471 19 L N -1.353 119.890 121.223 0.034 0.000 2.145 19 L HA -0.035 4.307 4.340 0.003 0.000 0.201 19 L C 2.656 179.597 176.870 0.119 0.000 1.075 19 L CA 1.422 56.320 54.840 0.096 0.000 0.773 19 L CB -1.042 41.090 42.059 0.121 0.000 0.936 19 L HN 0.221 nan 8.230 nan 0.000 0.451 20 T N 0.711 115.299 114.554 0.057 0.000 2.622 20 T HA -0.179 4.173 4.350 0.003 0.000 0.266 20 T C 1.960 176.444 174.700 -0.361 0.000 1.047 20 T CA 1.611 63.604 62.100 -0.178 0.000 1.159 20 T CB -0.319 68.413 68.868 -0.227 0.000 0.863 20 T HN 0.140 nan 8.240 nan 0.000 0.422 21 I N 0.929 121.306 120.570 -0.322 0.000 2.264 21 I HA -0.206 3.966 4.170 0.003 0.000 0.248 21 I C 2.986 179.038 176.117 -0.109 0.000 1.111 21 I CA 1.130 62.297 61.300 -0.222 0.000 1.382 21 I CB -0.327 37.587 38.000 -0.144 0.000 1.060 21 I HN 0.225 nan 8.210 nan 0.000 0.418 22 Q N 0.087 119.840 119.800 -0.079 0.000 2.084 22 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 22 Q C 2.312 178.271 176.000 -0.069 0.000 0.978 22 Q CA 1.605 57.386 55.803 -0.036 0.000 0.844 22 Q CB -0.290 28.446 28.738 -0.003 0.000 0.898 22 Q HN 0.455 nan 8.270 nan 0.000 0.426 23 L N -0.211 120.928 121.223 -0.141 0.000 2.044 23 L HA -0.063 4.279 4.340 0.003 0.000 0.205 23 L C 1.984 178.744 176.870 -0.183 0.000 1.075 23 L CA 1.208 55.919 54.840 -0.215 0.000 0.747 23 L CB -0.108 41.671 42.059 -0.467 0.000 0.903 23 L HN 0.078 nan 8.230 nan 0.000 0.435 24 I N -1.379 119.074 120.570 -0.195 0.000 3.578 24 I HA -0.049 4.124 4.170 0.003 0.000 0.295 24 I C 1.878 177.971 176.117 -0.040 0.000 1.280 24 I CA 0.671 61.901 61.300 -0.118 0.000 1.347 24 I CB 0.180 38.088 38.000 -0.153 0.000 1.051 24 I HN 0.392 nan 8.210 nan 0.000 0.460 25 Q N -0.404 119.383 119.800 -0.022 0.000 2.101 25 Q HA 0.172 4.514 4.340 0.003 0.000 0.236 25 Q C -0.427 175.618 176.000 0.075 0.000 0.772 25 Q CA -0.025 55.804 55.803 0.043 0.000 0.944 25 Q CB 0.774 29.575 28.738 0.104 0.000 1.171 25 Q HN 0.311 nan 8.270 nan 0.000 0.463 26 N N 1.189 119.924 118.700 0.060 0.000 2.708 26 N HA -0.224 4.518 4.740 0.003 0.000 0.255 26 N C -0.972 174.633 175.510 0.159 0.000 1.046 26 N CA 1.190 54.281 53.050 0.068 0.000 0.715 26 N CB -1.255 37.255 38.487 0.037 0.000 0.895 26 N HN 0.578 nan 8.380 nan 0.000 0.545 27 H N -2.478 116.604 119.070 0.020 0.000 3.046 27 H HA 0.565 5.123 4.556 0.004 0.000 0.361 27 H C -1.353 174.040 175.328 0.108 0.000 1.235 27 H CA -1.251 54.829 56.048 0.052 0.000 1.146 27 H CB 0.711 30.491 29.762 0.031 0.000 1.859 27 H HN -0.001 nan 8.280 nan 0.000 0.548 28 F N 2.973 122.755 119.950 -0.279 0.000 2.384 28 F HA 0.482 5.011 4.527 0.003 0.000 0.338 28 F C -0.914 174.619 175.800 -0.444 0.000 1.103 28 F CA -0.735 57.079 58.000 -0.310 0.000 1.157 28 F CB 1.240 40.159 39.000 -0.134 0.000 1.167 28 F HN 0.442 nan 8.300 nan 0.000 0.529 29 V N 7.222 126.570 119.914 -0.944 0.000 2.288 29 V HA 0.098 4.220 4.120 0.003 0.000 0.266 29 V C 0.029 175.386 176.094 -1.229 0.000 1.048 29 V CA -0.158 61.657 62.300 -0.808 0.000 0.842 29 V CB 0.608 32.184 31.823 -0.411 0.000 1.064 29 V HN 0.775 nan 8.190 nan 0.000 0.472 30 D N 2.372 122.142 120.400 -1.050 0.000 2.183 30 D HA -0.072 4.570 4.640 0.003 0.000 0.203 30 D C 1.089 177.238 176.300 -0.253 0.000 0.969 30 D CA 0.723 54.371 54.000 -0.586 0.000 0.842 30 D CB 0.201 40.913 40.800 -0.148 0.000 0.957 30 D HN 0.616 nan 8.370 nan 0.000 0.484 31 E N 0.262 120.349 120.200 -0.189 0.000 2.324 31 E HA -0.042 4.310 4.350 0.003 0.000 0.271 31 E C -0.806 175.797 176.600 0.005 0.000 1.028 31 E CA -0.436 55.940 56.400 -0.041 0.000 0.890 31 E CB 0.127 29.821 29.700 -0.012 0.000 1.004 31 E HN 0.042 nan 8.360 nan 0.000 0.431 32 Y N 5.009 125.271 120.300 -0.063 0.000 2.834 32 Y HA 0.072 4.624 4.550 0.004 0.000 0.355 32 Y C -0.839 175.046 175.900 -0.025 0.000 1.287 32 Y CA 0.298 58.378 58.100 -0.033 0.000 1.647 32 Y CB -0.335 38.116 38.460 -0.015 0.000 1.221 32 Y HN 0.545 nan 8.280 nan 0.000 0.519 33 D N 6.083 126.590 120.400 0.178 0.000 2.369 33 D HA 0.376 5.018 4.640 0.003 0.000 0.212 33 D C -3.206 173.150 176.300 0.092 0.000 1.326 33 D CA -1.185 52.917 54.000 0.170 0.000 0.933 33 D CB 0.774 41.636 40.800 0.104 0.000 1.516 33 D HN 0.225 nan 8.370 nan 0.000 0.557 34 P HA 0.473 nan 4.420 nan 0.000 0.278 34 P C -0.559 176.767 177.300 0.043 0.000 1.266 34 P CA -0.508 62.624 63.100 0.053 0.000 0.807 34 P CB 0.981 32.717 31.700 0.061 0.000 1.094 35 T N 0.240 114.815 114.554 0.035 0.000 2.918 35 T HA 0.380 4.732 4.350 0.003 0.000 0.286 35 T C 0.549 175.231 174.700 -0.029 0.000 1.026 35 T CA -0.158 61.959 62.100 0.028 0.000 1.031 35 T CB 1.135 70.043 68.868 0.066 0.000 1.046 35 T HN 0.112 nan 8.240 nan 0.000 0.479 36 I N 0.684 121.218 120.570 -0.061 0.000 3.534 36 I HA 0.402 4.574 4.170 0.003 0.000 0.251 36 I C 0.499 176.569 176.117 -0.079 0.000 1.136 36 I CA 0.237 61.418 61.300 -0.198 0.000 1.475 36 I CB 0.173 38.081 38.000 -0.153 0.000 1.526 36 I HN 0.717 nan 8.210 nan 0.000 0.454 37 E N -0.201 120.014 120.200 0.026 0.000 2.378 37 E HA 0.371 4.724 4.350 0.003 0.000 0.283 37 E C -1.965 174.660 176.600 0.041 0.000 0.979 37 E CA -0.499 55.963 56.400 0.104 0.000 0.795 37 E CB 1.574 31.378 29.700 0.173 0.000 1.221 37 E HN -0.037 nan 8.360 nan 0.000 0.428 38 D N 1.611 122.031 120.400 0.032 0.000 2.738 38 D HA 0.196 4.838 4.640 0.003 0.000 0.218 38 D C -1.735 174.501 176.300 -0.106 0.000 1.345 38 D CA -0.258 53.706 54.000 -0.060 0.000 0.943 38 D CB 2.173 42.994 40.800 0.036 0.000 1.514 38 D HN 0.235 nan 8.370 nan 0.000 0.585 39 S N 2.411 117.967 115.700 -0.240 0.000 2.442 39 S HA 0.596 5.068 4.470 0.003 0.000 0.297 39 S C -1.233 173.136 174.600 -0.384 0.000 1.131 39 S CA -0.409 57.689 58.200 -0.169 0.000 1.092 39 S CB 0.287 63.432 63.200 -0.091 0.000 0.998 39 S HN 0.240 nan 8.310 nan 0.000 0.478 40 Y N 3.074 123.373 120.300 -0.002 0.000 2.364 40 Y HA 0.539 5.091 4.550 0.003 0.000 0.340 40 Y C 0.472 176.363 175.900 -0.015 0.000 0.975 40 Y CA -0.853 57.239 58.100 -0.013 0.000 1.089 40 Y CB 1.557 40.001 38.460 -0.026 0.000 1.192 40 Y HN 0.479 nan 8.280 nan 0.000 0.454 41 R N 2.935 123.491 120.500 0.093 0.000 2.388 41 R HA 0.420 4.762 4.340 0.003 0.000 0.314 41 R C -0.999 175.332 176.300 0.052 0.000 0.959 41 R CA -0.805 55.330 56.100 0.057 0.000 0.851 41 R CB 1.691 32.007 30.300 0.027 0.000 1.168 41 R HN 0.534 nan 8.270 nan 0.000 0.472 42 K N 1.489 121.914 120.400 0.041 0.000 2.316 42 K HA 0.197 4.519 4.320 0.003 0.000 0.251 42 K C -0.825 175.792 176.600 0.028 0.000 0.934 42 K CA -0.776 55.528 56.287 0.027 0.000 0.802 42 K CB 1.769 34.273 32.500 0.007 0.000 1.171 42 K HN 0.248 nan 8.250 nan 0.000 0.426 43 Q N 3.415 123.228 119.800 0.023 0.000 2.279 43 Q HA 0.292 4.634 4.340 0.003 0.000 0.256 43 Q C -1.340 174.673 176.000 0.022 0.000 0.937 43 Q CA -0.193 55.624 55.803 0.023 0.000 0.933 43 Q CB 1.412 30.159 28.738 0.015 0.000 1.189 43 Q HN 0.493 nan 8.270 nan 0.000 0.417 44 V N 3.244 123.174 119.914 0.026 0.000 3.158 44 V HA 0.590 4.712 4.120 0.003 0.000 0.311 44 V C -1.078 175.017 176.094 0.002 0.000 1.181 44 V CA -0.720 61.592 62.300 0.021 0.000 1.054 44 V CB 2.887 34.734 31.823 0.040 0.000 1.085 44 V HN 0.549 nan 8.190 nan 0.000 0.446 45 V N 3.056 122.955 119.914 -0.024 0.000 2.525 45 V HA 0.540 4.662 4.120 0.003 0.000 0.299 45 V C -0.759 175.261 176.094 -0.124 0.000 1.034 45 V CA -0.282 61.991 62.300 -0.046 0.000 0.863 45 V CB 1.614 33.419 31.823 -0.029 0.000 0.999 45 V HN 0.581 nan 8.190 nan 0.000 0.423 46 I N 4.357 124.821 120.570 -0.177 0.000 2.382 46 I HA 0.441 4.613 4.170 0.003 0.000 0.285 46 I C -0.462 175.540 176.117 -0.193 0.000 1.007 46 I CA -0.466 60.637 61.300 -0.328 0.000 1.142 46 I CB 1.524 39.241 38.000 -0.472 0.000 1.289 46 I HN 0.627 nan 8.210 nan 0.000 0.453 47 D N 5.109 125.415 120.400 -0.156 0.000 2.705 47 D HA -0.168 4.474 4.640 0.003 0.000 0.240 47 D C 1.076 177.344 176.300 -0.054 0.000 1.137 47 D CA 1.415 55.363 54.000 -0.086 0.000 0.677 47 D CB -1.211 39.544 40.800 -0.075 0.000 1.049 47 D HN 1.109 nan 8.370 nan 0.000 0.427 48 G N 0.326 109.096 108.800 -0.051 0.000 2.258 48 G HA2 -0.312 3.650 3.960 0.003 0.000 0.274 48 G HA3 -0.312 3.650 3.960 0.003 0.000 0.274 48 G C 0.131 175.018 174.900 -0.022 0.000 1.021 48 G CA 1.132 46.214 45.100 -0.030 0.000 0.798 48 G HN 0.815 nan 8.290 nan 0.000 0.507 49 E N -0.420 119.765 120.200 -0.024 0.000 2.212 49 E HA 0.647 4.999 4.350 0.003 0.000 0.268 49 E C 0.097 176.701 176.600 0.006 0.000 0.902 49 E CA -0.495 55.905 56.400 0.000 0.000 0.779 49 E CB 1.248 30.962 29.700 0.022 0.000 1.172 49 E HN 0.323 nan 8.360 nan 0.000 0.409 50 T N 0.461 115.024 114.554 0.014 0.000 2.794 50 T HA 0.512 4.864 4.350 0.003 0.000 0.296 50 T C 0.404 175.127 174.700 0.039 0.000 0.949 50 T CA -0.667 61.443 62.100 0.016 0.000 1.101 50 T CB -0.324 68.548 68.868 0.008 0.000 0.905 50 T HN 0.706 nan 8.240 nan 0.000 0.516 51 C N 2.618 121.953 119.300 0.058 0.000 3.236 51 C HA 0.876 5.338 4.460 0.003 0.000 0.312 51 C C -0.862 174.178 174.990 0.084 0.000 1.374 51 C CA -1.360 57.719 59.018 0.103 0.000 1.455 51 C CB 0.470 28.381 27.740 0.285 0.000 1.834 51 C HN 0.992 nan 8.230 nan 0.000 0.460 52 L N 1.280 122.555 121.223 0.086 0.000 2.343 52 L HA 0.689 5.031 4.340 0.003 0.000 0.278 52 L C -1.134 175.809 176.870 0.122 0.000 0.996 52 L CA -0.401 54.480 54.840 0.069 0.000 0.831 52 L CB 1.163 43.238 42.059 0.027 0.000 1.232 52 L HN 0.667 nan 8.230 nan 0.000 0.413 53 L N 4.496 125.787 121.223 0.113 0.000 2.361 53 L HA 0.297 4.639 4.340 0.003 0.000 0.278 53 L C -0.172 176.746 176.870 0.081 0.000 1.113 53 L CA 0.319 55.226 54.840 0.112 0.000 0.849 53 L CB 0.522 42.613 42.059 0.053 0.000 1.155 53 L HN 0.570 nan 8.230 nan 0.000 0.452 54 D N 4.077 124.529 120.400 0.088 0.000 2.434 54 D HA 0.324 4.966 4.640 0.003 0.000 0.275 54 D C -0.284 176.060 176.300 0.073 0.000 1.172 54 D CA -0.274 53.765 54.000 0.065 0.000 0.916 54 D CB 0.147 40.972 40.800 0.042 0.000 1.041 54 D HN 0.312 nan 8.370 nan 0.000 0.501 55 I N 2.011 122.641 120.570 0.100 0.000 2.519 55 I HA 0.242 4.415 4.170 0.003 0.000 0.287 55 I C -0.099 176.098 176.117 0.132 0.000 1.047 55 I CA -0.773 60.603 61.300 0.126 0.000 1.381 55 I CB 1.349 39.434 38.000 0.141 0.000 1.417 55 I HN 0.289 nan 8.210 nan 0.000 0.540 56 L N 5.817 127.091 121.223 0.084 0.000 2.454 56 L HA 0.329 4.671 4.340 0.003 0.000 0.258 56 L C -0.644 176.242 176.870 0.027 0.000 1.025 56 L CA -0.432 54.434 54.840 0.043 0.000 0.901 56 L CB 0.905 42.938 42.059 -0.043 0.000 1.210 56 L HN 0.471 nan 8.230 nan 0.000 0.457 57 D N 2.372 122.855 120.400 0.138 0.000 2.401 57 D HA 0.327 4.970 4.640 0.003 0.000 0.254 57 D C 0.376 176.727 176.300 0.085 0.000 1.192 57 D CA 0.611 54.691 54.000 0.134 0.000 0.885 57 D CB 0.950 41.895 40.800 0.242 0.000 1.147 57 D HN 0.648 nan 8.370 nan 0.000 0.478 58 T N 0.178 114.767 114.554 0.059 0.000 2.529 58 T HA 0.632 4.984 4.350 0.003 0.000 0.224 58 T C 0.460 175.296 174.700 0.228 0.000 0.791 58 T CA 0.080 62.268 62.100 0.146 0.000 1.241 58 T CB 0.726 69.571 68.868 -0.039 0.000 1.554 58 T HN 0.485 nan 8.240 nan 0.000 0.491 59 T N -2.947 111.850 114.554 0.406 0.000 2.645 59 T HA 0.704 5.056 4.350 0.003 0.000 0.273 59 T C 0.701 175.653 174.700 0.420 0.000 0.960 59 T CA 0.014 62.323 62.100 0.349 0.000 1.051 59 T CB 1.185 70.225 68.868 0.286 0.000 1.366 59 T HN 1.139 nan 8.240 nan 0.000 0.536 60 G N -0.793 108.222 108.800 0.359 0.000 3.040 60 G HA2 0.243 4.205 3.960 0.003 0.000 0.214 60 G HA3 0.243 4.205 3.960 0.003 0.000 0.214 60 G C 0.905 175.985 174.900 0.301 0.000 1.093 60 G CA 0.770 46.121 45.100 0.419 0.000 0.931 60 G HN 0.895 nan 8.290 nan 0.000 0.632 61 Q N 0.717 120.651 119.800 0.224 0.000 2.618 61 Q HA 0.304 4.646 4.340 0.003 0.000 0.209 61 Q C 1.460 177.540 176.000 0.134 0.000 0.797 61 Q CA 0.820 56.712 55.803 0.148 0.000 0.888 61 Q CB -0.397 28.405 28.738 0.107 0.000 1.244 61 Q HN 0.316 nan 8.270 nan 0.000 0.626 62 E N 1.859 122.128 120.200 0.116 0.000 4.474 62 E HA -0.312 4.040 4.350 0.003 0.000 0.580 62 E C 0.833 177.476 176.600 0.072 0.000 1.482 62 E CA 1.397 57.837 56.400 0.067 0.000 3.939 62 E CB -0.379 29.318 29.700 -0.005 0.000 0.800 62 E HN 0.394 nan 8.360 nan 0.000 0.296 63 E N -0.816 119.415 120.200 0.052 0.000 2.445 63 E HA -0.046 4.306 4.350 0.003 0.000 0.189 63 E C -0.419 176.262 176.600 0.135 0.000 1.069 63 E CA -0.225 56.213 56.400 0.063 0.000 0.871 63 E CB 0.021 29.740 29.700 0.032 0.000 0.991 63 E HN 0.397 nan 8.360 nan 0.000 0.481 64 Y N 1.087 121.408 120.300 0.035 0.000 2.573 64 Y HA 0.105 4.658 4.550 0.005 0.000 0.346 64 Y C 0.914 176.808 175.900 -0.010 0.000 1.198 64 Y CA -0.474 57.645 58.100 0.032 0.000 1.627 64 Y CB -0.162 38.353 38.460 0.093 0.000 1.457 64 Y HN -0.037 nan 8.280 nan 0.000 0.483 65 S N 1.849 117.606 115.700 0.095 0.000 2.792 65 S HA 0.259 4.731 4.470 0.003 0.000 0.177 65 S C 1.648 176.206 174.600 -0.071 0.000 1.171 65 S CA 0.205 58.408 58.200 0.006 0.000 1.839 65 S CB -0.129 63.075 63.200 0.006 0.000 0.559 65 S HN 0.582 nan 8.310 nan 0.000 0.458 66 A N 0.605 123.372 122.820 -0.089 0.000 2.261 66 A HA 0.217 4.539 4.320 0.003 0.000 0.208 66 A C 1.562 179.059 177.584 -0.146 0.000 1.223 66 A CA 0.313 52.266 52.037 -0.140 0.000 0.833 66 A CB -0.874 18.056 19.000 -0.116 0.000 0.830 66 A HN 0.584 nan 8.150 nan 0.000 0.483 67 M N -1.078 118.468 119.600 -0.090 0.000 2.530 67 M HA -0.133 4.349 4.480 0.003 0.000 0.261 67 M C 2.146 178.263 176.300 -0.305 0.000 1.067 67 M CA 0.926 56.178 55.300 -0.078 0.000 1.071 67 M CB -0.213 32.442 32.600 0.092 0.000 1.405 67 M HN 0.466 nan 8.290 nan 0.000 0.478 68 R N 0.348 120.549 120.500 -0.498 0.000 2.081 68 R HA -0.169 4.173 4.340 0.003 0.000 0.235 68 R C 1.406 177.145 176.300 -0.935 0.000 1.131 68 R CA 1.726 57.221 56.100 -1.009 0.000 0.960 68 R CB -0.287 29.612 30.300 -0.668 0.000 0.856 68 R HN 0.321 nan 8.270 nan 0.000 0.436 69 D N 0.102 120.215 120.400 -0.477 0.000 2.191 69 D HA -0.264 4.378 4.640 0.003 0.000 0.195 69 D C 1.756 177.934 176.300 -0.204 0.000 1.003 69 D CA 1.363 55.184 54.000 -0.298 0.000 0.867 69 D CB -0.159 40.530 40.800 -0.186 0.000 0.926 69 D HN 0.361 nan 8.370 nan 0.000 0.450 70 Q N -0.552 119.138 119.800 -0.183 0.000 2.050 70 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 70 Q C 2.228 178.254 176.000 0.044 0.000 0.980 70 Q CA 1.366 57.141 55.803 -0.048 0.000 0.840 70 Q CB -0.229 28.503 28.738 -0.010 0.000 0.898 70 Q HN 0.564 nan 8.270 nan 0.000 0.424 71 Y N -1.190 119.109 120.300 -0.002 0.000 2.314 71 Y HA 0.047 4.599 4.550 0.003 0.000 0.293 71 Y C 1.845 177.816 175.900 0.119 0.000 1.129 71 Y CA 0.842 58.968 58.100 0.044 0.000 1.201 71 Y CB -0.659 37.816 38.460 0.024 0.000 0.999 71 Y HN 0.030 nan 8.280 nan 0.000 0.541 72 M N 0.488 120.229 119.600 0.235 0.000 2.229 72 M HA -0.122 4.360 4.480 0.003 0.000 0.264 72 M C 2.230 178.692 176.300 0.270 0.000 1.063 72 M CA 1.500 56.986 55.300 0.310 0.000 1.114 72 M CB -0.222 32.349 32.600 -0.049 0.000 1.387 72 M HN 0.230 nan 8.290 nan 0.000 0.420 73 R N -0.263 120.310 120.500 0.123 0.000 2.091 73 R HA -0.143 4.199 4.340 0.003 0.000 0.238 73 R C 2.194 178.571 176.300 0.129 0.000 1.136 73 R CA 2.063 58.221 56.100 0.097 0.000 0.959 73 R CB -1.157 29.173 30.300 0.050 0.000 0.856 73 R HN 0.494 nan 8.270 nan 0.000 0.437 74 T N -2.125 112.512 114.554 0.137 0.000 3.081 74 T HA 0.085 4.437 4.350 0.003 0.000 0.255 74 T C 1.075 175.824 174.700 0.083 0.000 1.113 74 T CA 0.250 62.411 62.100 0.102 0.000 1.082 74 T CB 0.220 69.137 68.868 0.082 0.000 0.939 74 T HN 0.216 nan 8.240 nan 0.000 0.506 75 G N 1.005 109.876 108.800 0.119 0.000 2.358 75 G HA2 0.291 4.253 3.960 0.003 0.000 0.273 75 G HA3 0.291 4.253 3.960 0.003 0.000 0.273 75 G C 0.438 175.230 174.900 -0.180 0.000 1.215 75 G CA -0.514 44.518 45.100 -0.114 0.000 0.910 75 G HN 0.427 nan 8.290 nan 0.000 0.467 76 E N 1.593 121.695 120.200 -0.163 0.000 2.150 76 E HA 0.024 4.376 4.350 0.003 0.000 0.193 76 E C 1.331 177.819 176.600 -0.186 0.000 0.985 76 E CA 0.818 57.155 56.400 -0.104 0.000 0.814 76 E CB 0.283 29.971 29.700 -0.020 0.000 0.752 76 E HN 0.535 nan 8.360 nan 0.000 0.466 77 G N 0.105 108.671 108.800 -0.390 0.000 2.731 77 G HA2 0.481 4.444 3.960 0.003 0.000 0.298 77 G HA3 0.481 4.444 3.960 0.003 0.000 0.298 77 G C -1.444 173.062 174.900 -0.657 0.000 1.424 77 G CA -0.752 44.144 45.100 -0.341 0.000 1.029 77 G HN -0.079 nan 8.290 nan 0.000 0.518 78 F N 0.985 120.952 119.950 0.029 0.000 2.458 78 F HA 0.522 5.049 4.527 0.001 0.000 0.336 78 F C 0.429 176.227 175.800 -0.003 0.000 1.114 78 F CA -0.863 57.153 58.000 0.027 0.000 0.987 78 F CB 2.217 41.243 39.000 0.043 0.000 1.130 78 F HN 0.049 nan 8.300 nan 0.000 0.458 79 L N 3.750 125.018 121.223 0.076 0.000 2.255 79 L HA 0.327 4.669 4.340 0.003 0.000 0.289 79 L C -0.906 175.985 176.870 0.036 0.000 1.046 79 L CA -0.471 54.359 54.840 -0.016 0.000 0.816 79 L CB 0.766 42.720 42.059 -0.176 0.000 1.197 79 L HN 0.683 nan 8.230 nan 0.000 0.427 80 C N 4.347 123.687 119.300 0.067 0.000 2.281 80 C HA 0.384 4.847 4.460 0.003 0.000 0.336 80 C C 0.588 175.611 174.990 0.056 0.000 1.217 80 C CA -0.762 58.283 59.018 0.046 0.000 1.730 80 C CB 0.149 27.954 27.740 0.109 0.000 2.338 80 C HN 0.430 nan 8.230 nan 0.000 0.521 81 V N 5.318 125.232 119.914 -0.001 0.000 2.435 81 V HA 0.629 4.751 4.120 0.003 0.000 0.290 81 V C -0.144 176.039 176.094 0.149 0.000 1.030 81 V CA -0.415 61.903 62.300 0.030 0.000 0.881 81 V CB 0.924 32.722 31.823 -0.041 0.000 0.983 81 V HN 0.753 nan 8.190 nan 0.000 0.445 82 F N 2.252 122.240 119.950 0.064 0.000 2.598 82 F HA 0.995 5.523 4.527 0.002 0.000 0.327 82 F C -0.049 175.793 175.800 0.071 0.000 1.057 82 F CA -1.405 56.658 58.000 0.104 0.000 0.957 82 F CB 1.615 40.757 39.000 0.236 0.000 1.278 82 F HN 0.583 nan 8.300 nan 0.000 0.484 83 A N 1.984 125.004 122.820 0.333 0.000 2.317 83 A HA 0.587 4.909 4.320 0.003 0.000 0.327 83 A C 0.469 178.213 177.584 0.267 0.000 1.178 83 A CA -0.622 51.505 52.037 0.150 0.000 0.817 83 A CB 0.394 19.460 19.000 0.110 0.000 1.189 83 A HN 1.083 nan 8.150 nan 0.000 0.489 84 I N 0.233 120.869 120.570 0.110 0.000 3.176 84 I HA -0.032 4.140 4.170 0.003 0.000 0.275 84 I C 0.922 177.100 176.117 0.102 0.000 1.298 84 I CA 1.286 62.681 61.300 0.158 0.000 1.445 84 I CB -0.425 37.598 38.000 0.038 0.000 1.075 84 I HN 0.520 nan 8.210 nan 0.000 0.482 85 N N -0.018 118.731 118.700 0.082 0.000 2.234 85 N HA 0.080 4.822 4.740 0.003 0.000 0.227 85 N C -0.232 175.316 175.510 0.063 0.000 1.151 85 N CA -0.160 52.922 53.050 0.053 0.000 0.865 85 N CB -0.287 38.220 38.487 0.033 0.000 1.066 85 N HN 0.278 nan 8.380 nan 0.000 0.515 86 N N 0.191 118.950 118.700 0.099 0.000 2.716 86 N HA 0.184 4.927 4.740 0.003 0.000 0.253 86 N C 0.041 175.617 175.510 0.111 0.000 1.170 86 N CA -0.027 53.083 53.050 0.100 0.000 0.807 86 N CB 0.969 39.526 38.487 0.115 0.000 1.183 86 N HN -0.069 nan 8.380 nan 0.000 0.524 87 T N 1.114 115.715 114.554 0.078 0.000 2.685 87 T HA -0.198 4.154 4.350 0.003 0.000 0.268 87 T C 1.728 176.492 174.700 0.107 0.000 1.034 87 T CA 1.350 63.501 62.100 0.085 0.000 1.149 87 T CB 0.117 69.018 68.868 0.055 0.000 0.860 87 T HN 0.378 nan 8.240 nan 0.000 0.449 88 K N 1.376 121.826 120.400 0.084 0.000 2.026 88 K HA -0.107 4.215 4.320 0.003 0.000 0.208 88 K C 2.586 179.244 176.600 0.095 0.000 1.048 88 K CA 2.067 58.398 56.287 0.074 0.000 0.929 88 K CB -0.745 31.794 32.500 0.065 0.000 0.713 88 K HN 0.507 nan 8.250 nan 0.000 0.439 89 S N 0.321 116.099 115.700 0.130 0.000 2.402 89 S HA -0.183 4.289 4.470 0.003 0.000 0.233 89 S C 2.008 176.714 174.600 0.176 0.000 1.030 89 S CA 1.241 59.541 58.200 0.167 0.000 1.003 89 S CB -0.798 62.524 63.200 0.203 0.000 0.813 89 S HN 0.372 nan 8.310 nan 0.000 0.477 90 F N 2.712 122.613 119.950 -0.081 0.000 2.259 90 F HA 0.131 4.660 4.527 0.003 0.000 0.298 90 F C 2.199 177.888 175.800 -0.186 0.000 1.088 90 F CA 1.100 58.894 58.000 -0.343 0.000 1.358 90 F CB -0.358 38.277 39.000 -0.608 0.000 1.040 90 F HN 0.254 nan 8.300 nan 0.000 0.505 91 E N -0.524 119.553 120.200 -0.205 0.000 2.170 91 E HA -0.128 4.225 4.350 0.003 0.000 0.191 91 E C 1.193 177.747 176.600 -0.076 0.000 0.981 91 E CA 0.967 57.243 56.400 -0.207 0.000 0.830 91 E CB -0.177 29.475 29.700 -0.080 0.000 0.775 91 E HN 0.408 nan 8.360 nan 0.000 0.470 92 D N 0.928 121.345 120.400 0.029 0.000 2.363 92 D HA -0.052 4.590 4.640 0.003 0.000 0.226 92 D C 1.557 178.003 176.300 0.243 0.000 1.020 92 D CA 0.280 54.365 54.000 0.141 0.000 0.892 92 D CB 0.131 41.075 40.800 0.239 0.000 0.900 92 D HN 0.147 nan 8.370 nan 0.000 0.531 93 I N 0.678 121.318 120.570 0.118 0.000 2.567 93 I HA -0.222 3.950 4.170 0.003 0.000 0.257 93 I C 2.119 178.387 176.117 0.250 0.000 1.184 93 I CA 1.026 62.428 61.300 0.170 0.000 1.451 93 I CB -0.798 37.227 38.000 0.042 0.000 1.089 93 I HN 0.082 nan 8.210 nan 0.000 0.441 94 H N 1.398 120.502 119.070 0.057 0.000 2.326 94 H HA -0.167 4.390 4.556 0.002 0.000 0.301 94 H C 2.233 177.563 175.328 0.004 0.000 1.081 94 H CA 1.930 57.995 56.048 0.027 0.000 1.334 94 H CB -0.106 29.646 29.762 -0.017 0.000 1.385 94 H HN 0.246 nan 8.280 nan 0.000 0.504 95 Q N -0.372 119.460 119.800 0.053 0.000 2.197 95 Q HA -0.213 4.129 4.340 0.003 0.000 0.207 95 Q C 1.320 177.188 176.000 -0.219 0.000 0.984 95 Q CA 1.769 57.490 55.803 -0.137 0.000 0.869 95 Q CB -0.157 28.505 28.738 -0.127 0.000 0.906 95 Q HN 0.612 nan 8.270 nan 0.000 0.426 96 Y N -0.492 119.753 120.300 -0.090 0.000 2.397 96 Y HA 0.075 4.626 4.550 0.002 0.000 0.292 96 Y C 2.462 178.257 175.900 -0.175 0.000 1.115 96 Y CA 0.868 58.905 58.100 -0.106 0.000 1.208 96 Y CB -0.059 38.379 38.460 -0.036 0.000 1.046 96 Y HN 0.034 nan 8.280 nan 0.000 0.552 97 R N 0.480 120.972 120.500 -0.013 0.000 2.189 97 R HA -0.104 4.238 4.340 0.003 0.000 0.218 97 R C 1.656 177.794 176.300 -0.271 0.000 1.074 97 R CA 0.930 56.924 56.100 -0.177 0.000 0.991 97 R CB 0.146 30.269 30.300 -0.294 0.000 0.883 97 R HN 0.218 nan 8.270 nan 0.000 0.457 98 E N 0.884 120.886 120.200 -0.330 0.000 2.033 98 E HA -0.179 4.173 4.350 0.003 0.000 0.189 98 E C 1.867 178.318 176.600 -0.248 0.000 0.979 98 E CA 1.346 57.540 56.400 -0.343 0.000 0.802 98 E CB -0.072 29.362 29.700 -0.443 0.000 0.763 98 E HN 0.615 nan 8.360 nan 0.000 0.449 99 Q N 0.157 119.815 119.800 -0.237 0.000 2.435 99 Q HA 0.057 4.399 4.340 0.003 0.000 0.207 99 Q C 2.023 177.885 176.000 -0.230 0.000 0.956 99 Q CA 0.626 56.300 55.803 -0.215 0.000 0.917 99 Q CB -0.220 28.383 28.738 -0.225 0.000 0.997 99 Q HN 0.218 nan 8.270 nan 0.000 0.497 100 I N 0.798 121.207 120.570 -0.267 0.000 2.546 100 I HA -0.172 4.000 4.170 0.003 0.000 0.255 100 I C 1.880 177.852 176.117 -0.241 0.000 1.163 100 I CA 1.033 62.114 61.300 -0.364 0.000 1.457 100 I CB 0.041 37.713 38.000 -0.547 0.000 1.092 100 I HN 0.159 nan 8.210 nan 0.000 0.434 101 K N 0.323 120.608 120.400 -0.191 0.000 2.243 101 K HA -0.082 4.240 4.320 0.003 0.000 0.201 101 K C 2.168 178.703 176.600 -0.108 0.000 1.051 101 K CA 0.464 56.672 56.287 -0.131 0.000 0.970 101 K CB 0.000 32.423 32.500 -0.129 0.000 0.755 101 K HN 0.187 nan 8.250 nan 0.000 0.465 102 R N 1.122 121.547 120.500 -0.126 0.000 2.057 102 R HA -0.103 4.239 4.340 0.003 0.000 0.229 102 R C 2.135 178.382 176.300 -0.089 0.000 1.136 102 R CA 1.655 57.692 56.100 -0.104 0.000 0.952 102 R CB -0.252 29.976 30.300 -0.120 0.000 0.848 102 R HN 0.148 nan 8.270 nan 0.000 0.430 103 V N -0.866 118.986 119.914 -0.104 0.000 2.667 103 V HA 0.021 4.143 4.120 0.003 0.000 0.252 103 V C 1.513 177.579 176.094 -0.047 0.000 1.065 103 V CA 1.276 63.528 62.300 -0.079 0.000 1.083 103 V CB -0.262 31.504 31.823 -0.095 0.000 0.692 103 V HN 0.145 nan 8.190 nan 0.000 0.468 104 K N -0.315 120.055 120.400 -0.049 0.000 2.459 104 K HA 0.054 4.376 4.320 0.003 0.000 0.193 104 K C 0.438 177.039 176.600 0.001 0.000 1.030 104 K CA 0.525 56.808 56.287 -0.007 0.000 1.026 104 K CB -0.635 31.867 32.500 0.004 0.000 0.809 104 K HN 0.540 nan 8.250 nan 0.000 0.504 105 D N 1.650 122.039 120.400 -0.018 0.000 2.720 105 D HA -0.157 4.485 4.640 0.003 0.000 0.229 105 D C -0.661 175.642 176.300 0.005 0.000 1.198 105 D CA 1.105 55.097 54.000 -0.012 0.000 0.639 105 D CB -1.030 39.766 40.800 -0.007 0.000 1.003 105 D HN 0.334 nan 8.370 nan 0.000 0.411 106 S N -1.736 113.967 115.700 0.004 0.000 2.542 106 S HA 0.424 4.896 4.470 0.003 0.000 0.276 106 S C 0.208 174.815 174.600 0.011 0.000 1.148 106 S CA -0.815 57.400 58.200 0.025 0.000 0.886 106 S CB 1.842 65.084 63.200 0.071 0.000 1.109 106 S HN -0.163 nan 8.310 nan 0.000 0.458 107 D N 1.078 121.487 120.400 0.015 0.000 2.277 107 D HA 0.116 4.758 4.640 0.003 0.000 0.208 107 D C -0.286 176.031 176.300 0.028 0.000 0.962 107 D CA 0.783 54.783 54.000 0.001 0.000 0.865 107 D CB 0.149 40.951 40.800 0.002 0.000 0.939 107 D HN 0.596 nan 8.370 nan 0.000 0.510 108 D N 0.451 120.900 120.400 0.083 0.000 2.414 108 D HA 0.249 4.891 4.640 0.003 0.000 0.232 108 D C -1.184 175.243 176.300 0.212 0.000 1.070 108 D CA -0.568 53.520 54.000 0.148 0.000 0.839 108 D CB 0.996 41.896 40.800 0.166 0.000 1.079 108 D HN -0.240 nan 8.370 nan 0.000 0.521 109 V N 3.511 123.506 119.914 0.134 0.000 2.735 109 V HA 0.628 4.750 4.120 0.003 0.000 0.310 109 V C -2.246 173.906 176.094 0.097 0.000 1.061 109 V CA -1.938 60.405 62.300 0.072 0.000 0.913 109 V CB 1.772 33.663 31.823 0.112 0.000 1.005 109 V HN 0.445 nan 8.190 nan 0.000 0.428 110 P HA 0.380 nan 4.420 nan 0.000 0.271 110 P C -0.886 176.491 177.300 0.128 0.000 1.233 110 P CA 0.141 63.291 63.100 0.084 0.000 0.764 110 P CB 0.921 32.639 31.700 0.030 0.000 0.825 111 M N 2.285 121.968 119.600 0.139 0.000 2.683 111 M HA 0.505 4.987 4.480 0.003 0.000 0.274 111 M C -1.447 174.928 176.300 0.125 0.000 1.272 111 M CA -1.024 54.372 55.300 0.159 0.000 0.833 111 M CB 2.867 35.580 32.600 0.188 0.000 1.708 111 M HN -0.032 nan 8.290 nan 0.000 0.463 112 V N 1.974 121.959 119.914 0.118 0.000 2.777 112 V HA 0.427 4.550 4.120 0.003 0.000 0.306 112 V C -1.495 174.679 176.094 0.133 0.000 1.112 112 V CA -0.824 61.532 62.300 0.094 0.000 0.917 112 V CB 2.151 33.975 31.823 0.003 0.000 1.018 112 V HN 0.629 nan 8.190 nan 0.000 0.426 113 L N 5.668 127.014 121.223 0.205 0.000 2.326 113 L HA 0.728 5.070 4.340 0.003 0.000 0.278 113 L C -0.458 176.553 176.870 0.236 0.000 1.092 113 L CA 0.031 55.049 54.840 0.297 0.000 0.810 113 L CB 1.560 43.858 42.059 0.400 0.000 1.153 113 L HN 0.461 nan 8.230 nan 0.000 0.439 114 V N 4.575 124.562 119.914 0.122 0.000 2.447 114 V HA 0.517 4.639 4.120 0.003 0.000 0.292 114 V C 0.424 176.281 176.094 -0.394 0.000 1.021 114 V CA -0.506 61.722 62.300 -0.121 0.000 0.850 114 V CB 1.479 33.212 31.823 -0.150 0.000 1.005 114 V HN 0.919 nan 8.190 nan 0.000 0.426 115 G N 3.298 111.757 108.800 -0.568 0.000 2.696 115 G HA2 0.297 4.259 3.960 0.003 0.000 0.329 115 G HA3 0.297 4.259 3.960 0.003 0.000 0.329 115 G C -0.180 174.376 174.900 -0.572 0.000 0.973 115 G CA -0.282 44.138 45.100 -1.133 0.000 1.257 115 G HN 0.576 nan 8.290 nan 0.000 0.456 116 N N 1.227 119.661 118.700 -0.443 0.000 2.445 116 N HA 0.258 5.000 4.740 0.003 0.000 0.264 116 N C 0.752 176.166 175.510 -0.160 0.000 1.227 116 N CA -0.244 52.666 53.050 -0.234 0.000 0.963 116 N CB 0.431 38.828 38.487 -0.151 0.000 1.188 116 N HN 0.510 nan 8.380 nan 0.000 0.491 117 K N -0.287 120.042 120.400 -0.118 0.000 3.365 117 K HA -0.160 4.163 4.320 0.003 0.000 0.291 117 K C 0.788 177.332 176.600 -0.093 0.000 1.295 117 K CA 0.746 56.981 56.287 -0.085 0.000 0.851 117 K CB -2.553 29.922 32.500 -0.041 0.000 1.406 117 K HN 0.731 nan 8.250 nan 0.000 0.506 118 C N -0.482 118.747 119.300 -0.117 0.000 2.466 118 C HA -0.033 4.429 4.460 0.003 0.000 0.283 118 C C 1.823 176.760 174.990 -0.088 0.000 1.472 118 C CA 0.881 59.836 59.018 -0.104 0.000 1.765 118 C CB -0.765 26.899 27.740 -0.125 0.000 1.724 118 C HN 0.526 nan 8.230 nan 0.000 0.560 119 D N 0.796 121.138 120.400 -0.097 0.000 2.363 119 D HA 0.048 4.690 4.640 0.003 0.000 0.220 119 D C 0.602 176.860 176.300 -0.069 0.000 0.994 119 D CA 0.256 54.202 54.000 -0.089 0.000 0.890 119 D CB -0.463 40.267 40.800 -0.117 0.000 0.906 119 D HN 0.552 nan 8.370 nan 0.000 0.530 120 L N 0.336 121.525 121.223 -0.056 0.000 2.334 120 L HA 0.535 4.877 4.340 0.003 0.000 0.277 120 L C 0.397 177.251 176.870 -0.027 0.000 1.075 120 L CA -0.996 53.822 54.840 -0.036 0.000 0.804 120 L CB 1.591 43.636 42.059 -0.024 0.000 1.174 120 L HN -0.026 nan 8.230 nan 0.000 0.438 121 A N 2.836 125.644 122.820 -0.020 0.000 3.257 121 A HA 0.625 4.947 4.320 0.003 0.000 0.308 121 A C 0.481 178.060 177.584 -0.008 0.000 1.175 121 A CA -0.069 51.959 52.037 -0.016 0.000 1.018 121 A CB -0.061 18.929 19.000 -0.016 0.000 1.088 121 A HN 0.724 nan 8.150 nan 0.000 0.567 122 A N 0.648 123.465 122.820 -0.005 0.000 2.806 122 A HA 0.392 4.714 4.320 0.003 0.000 0.266 122 A C 0.500 178.086 177.584 0.003 0.000 0.926 122 A CA -0.486 51.552 52.037 0.001 0.000 1.068 122 A CB -0.177 nan 19.000 nan 0.000 1.189 122 A HN 0.618 nan 8.150 nan 0.000 0.481 123 R N 0.431 120.930 120.500 -0.001 0.000 2.640 123 R HA 0.210 4.552 4.340 0.003 0.000 0.270 123 R C 0.957 177.256 176.300 -0.001 0.000 1.024 123 R CA 1.474 57.575 56.100 0.001 0.000 1.085 123 R CB 0.484 30.781 30.300 -0.005 0.000 0.963 123 R HN 0.413 nan 8.270 nan 0.000 0.426 124 T N -0.829 113.724 114.554 -0.001 0.000 2.966 124 T HA 0.148 4.500 4.350 0.003 0.000 0.254 124 T C 0.021 174.696 174.700 -0.041 0.000 0.961 124 T CA -0.265 61.829 62.100 -0.010 0.000 0.915 124 T CB 0.526 69.398 68.868 0.007 0.000 1.186 124 T HN 0.222 nan 8.240 nan 0.000 0.505 125 V N 2.835 122.709 119.914 -0.067 0.000 2.293 125 V HA 0.492 4.614 4.120 0.003 0.000 0.275 125 V C -0.165 175.845 176.094 -0.140 0.000 1.021 125 V CA -0.898 61.286 62.300 -0.193 0.000 0.815 125 V CB 0.764 32.380 31.823 -0.345 0.000 1.025 125 V HN 0.302 nan 8.190 nan 0.000 0.448 126 E N 2.362 122.484 120.200 -0.130 0.000 2.438 126 E HA 0.087 4.439 4.350 0.003 0.000 0.261 126 E C 1.319 177.876 176.600 -0.071 0.000 1.103 126 E CA 0.441 56.795 56.400 -0.076 0.000 0.959 126 E CB 0.817 30.478 29.700 -0.064 0.000 0.958 126 E HN 0.662 nan 8.360 nan 0.000 0.447 127 S N 2.094 117.797 115.700 0.005 0.000 2.368 127 S HA -0.182 4.290 4.470 0.003 0.000 0.224 127 S C 1.790 176.402 174.600 0.020 0.000 1.029 127 S CA 1.260 59.513 58.200 0.088 0.000 0.988 127 S CB -0.198 63.071 63.200 0.113 0.000 0.838 127 S HN 0.460 nan 8.310 nan 0.000 0.462 128 R N 1.901 122.395 120.500 -0.010 0.000 2.139 128 R HA -0.200 4.142 4.340 0.003 0.000 0.243 128 R C 2.389 178.649 176.300 -0.066 0.000 1.145 128 R CA 1.875 57.960 56.100 -0.025 0.000 0.976 128 R CB -0.320 29.968 30.300 -0.020 0.000 0.866 128 R HN 0.740 nan 8.270 nan 0.000 0.449 129 Q N -2.143 117.592 119.800 -0.109 0.000 2.376 129 Q HA 0.162 4.505 4.340 0.003 0.000 0.206 129 Q C 1.627 177.541 176.000 -0.143 0.000 0.921 129 Q CA 0.776 56.516 55.803 -0.105 0.000 0.911 129 Q CB 0.163 28.847 28.738 -0.090 0.000 1.032 129 Q HN 0.271 nan 8.270 nan 0.000 0.510 130 A N 0.656 123.281 122.820 -0.325 0.000 2.123 130 A HA -0.064 4.258 4.320 0.003 0.000 0.214 130 A C 1.982 179.130 177.584 -0.727 0.000 1.152 130 A CA 1.002 52.726 52.037 -0.521 0.000 0.728 130 A CB -0.036 18.550 19.000 -0.689 0.000 0.814 130 A HN 0.320 nan 8.150 nan 0.000 0.464 131 Q N 0.130 119.687 119.800 -0.405 0.000 2.398 131 Q HA -0.018 4.324 4.340 0.003 0.000 0.204 131 Q C 0.676 176.623 176.000 -0.089 0.000 0.932 131 Q CA 1.408 57.131 55.803 -0.134 0.000 0.916 131 Q CB -0.091 28.691 28.738 0.072 0.000 1.024 131 Q HN 0.497 nan 8.270 nan 0.000 0.504 132 D N -0.602 119.733 120.400 -0.108 0.000 2.240 132 D HA -0.041 4.601 4.640 0.003 0.000 0.206 132 D C 1.496 177.718 176.300 -0.130 0.000 0.963 132 D CA 0.325 54.275 54.000 -0.083 0.000 0.863 132 D CB 0.134 40.898 40.800 -0.060 0.000 0.973 132 D HN 0.245 nan 8.370 nan 0.000 0.501 133 L N 0.738 121.847 121.223 -0.190 0.000 2.056 133 L HA -0.011 4.331 4.340 0.003 0.000 0.207 133 L C 2.106 178.663 176.870 -0.522 0.000 1.078 133 L CA 1.354 55.974 54.840 -0.366 0.000 0.749 133 L CB -0.397 41.441 42.059 -0.369 0.000 0.901 133 L HN -0.049 nan 8.230 nan 0.000 0.433 134 A N 0.462 123.093 122.820 -0.315 0.000 1.877 134 A HA -0.220 4.102 4.320 0.003 0.000 0.216 134 A C 2.282 179.838 177.584 -0.046 0.000 1.186 134 A CA 1.722 53.663 52.037 -0.161 0.000 0.620 134 A CB -0.636 18.364 19.000 0.000 0.000 0.822 134 A HN 0.616 nan 8.150 nan 0.000 0.443 135 R N -0.551 119.933 120.500 -0.027 0.000 2.323 135 R HA 0.120 4.462 4.340 0.003 0.000 0.198 135 R C 1.806 178.124 176.300 0.030 0.000 0.988 135 R CA 1.221 57.334 56.100 0.023 0.000 1.041 135 R CB -0.447 29.869 30.300 0.026 0.000 0.926 135 R HN 0.346 nan 8.270 nan 0.000 0.476 136 S N 0.147 115.843 115.700 -0.007 0.000 2.414 136 S HA -0.063 4.409 4.470 0.003 0.000 0.227 136 S C 0.912 175.629 174.600 0.194 0.000 1.022 136 S CA 0.353 58.581 58.200 0.047 0.000 0.958 136 S CB -0.105 63.085 63.200 -0.018 0.000 0.797 136 S HN 0.517 nan 8.310 nan 0.000 0.493 137 Y N 1.229 121.550 120.300 0.034 0.000 2.490 137 Y HA 0.360 4.911 4.550 0.001 0.000 0.281 137 Y C 1.987 177.918 175.900 0.052 0.000 1.174 137 Y CA -0.696 57.431 58.100 0.045 0.000 1.295 137 Y CB -0.989 37.504 38.460 0.056 0.000 1.062 137 Y HN 0.369 nan 8.280 nan 0.000 0.522 138 G N 0.683 109.593 108.800 0.184 0.000 2.160 138 G HA2 -0.305 3.657 3.960 0.003 0.000 0.251 138 G HA3 -0.305 3.657 3.960 0.003 0.000 0.251 138 G C -0.147 174.840 174.900 0.144 0.000 1.008 138 G CA 0.313 45.493 45.100 0.132 0.000 0.724 138 G HN 0.238 nan 8.290 nan 0.000 0.514 139 I N 0.427 121.102 120.570 0.175 0.000 2.750 139 I HA 0.588 4.760 4.170 0.003 0.000 0.308 139 I C -1.922 174.283 176.117 0.147 0.000 1.016 139 I CA -2.736 58.668 61.300 0.172 0.000 1.098 139 I CB 1.667 39.816 38.000 0.248 0.000 1.279 139 I HN -0.156 nan 8.210 nan 0.000 0.454 140 P HA 0.018 nan 4.420 nan 0.000 0.269 140 P C -1.767 175.655 177.300 0.203 0.000 1.217 140 P CA 0.316 63.494 63.100 0.130 0.000 0.783 140 P CB 0.190 31.939 31.700 0.082 0.000 0.898 141 Y N 2.973 123.292 120.300 0.031 0.000 2.331 141 Y HA 0.549 5.101 4.550 0.002 0.000 0.326 141 Y C -1.563 174.330 175.900 -0.011 0.000 1.020 141 Y CA -1.141 56.975 58.100 0.027 0.000 1.136 141 Y CB 0.839 39.327 38.460 0.047 0.000 1.157 141 Y HN 0.223 nan 8.280 nan 0.000 0.444 142 I N 5.935 126.248 120.570 -0.428 0.000 2.509 142 I HA 0.424 4.596 4.170 0.003 0.000 0.293 142 I C -1.033 174.723 176.117 -0.601 0.000 1.020 142 I CA -0.605 60.437 61.300 -0.430 0.000 1.088 142 I CB 2.076 39.945 38.000 -0.218 0.000 1.267 142 I HN 0.745 nan 8.210 nan 0.000 0.430 143 E N 4.815 124.702 120.200 -0.521 0.000 2.171 143 E HA 0.458 4.810 4.350 0.003 0.000 0.271 143 E C -0.655 175.778 176.600 -0.278 0.000 0.916 143 E CA -0.480 55.664 56.400 -0.427 0.000 0.774 143 E CB 2.232 31.717 29.700 -0.358 0.000 1.128 143 E HN 0.666 nan 8.360 nan 0.000 0.403 144 T N -1.010 113.395 114.554 -0.247 0.000 2.887 144 T HA 0.596 4.948 4.350 0.003 0.000 0.292 144 T C -0.480 174.123 174.700 -0.161 0.000 1.087 144 T CA -0.894 61.093 62.100 -0.188 0.000 1.009 144 T CB 1.903 70.662 68.868 -0.180 0.000 1.203 144 T HN 0.216 nan 8.240 nan 0.000 0.518 145 S N -0.681 114.938 115.700 -0.135 0.000 2.720 145 S HA 0.617 5.089 4.470 0.003 0.000 0.278 145 S C 0.705 175.232 174.600 -0.122 0.000 1.172 145 S CA -0.133 57.985 58.200 -0.137 0.000 1.019 145 S CB 0.890 64.001 63.200 -0.149 0.000 1.049 145 S HN 1.166 nan 8.310 nan 0.000 0.483 146 A N 4.595 127.353 122.820 -0.104 0.000 2.021 146 A HA 0.170 4.492 4.320 0.003 0.000 0.216 146 A C 1.846 179.294 177.584 -0.226 0.000 1.163 146 A CA 1.059 53.079 52.037 -0.028 0.000 0.676 146 A CB -0.362 18.727 19.000 0.149 0.000 0.818 146 A HN 0.746 nan 8.150 nan 0.000 0.453 147 K N -0.641 119.344 120.400 -0.693 0.000 2.057 147 K HA -0.075 4.247 4.320 0.003 0.000 0.207 147 K C 1.764 178.075 176.600 -0.482 0.000 1.049 147 K CA 2.127 57.700 56.287 -1.189 0.000 0.931 147 K CB -0.312 31.603 32.500 -0.974 0.000 0.714 147 K HN 0.325 nan 8.250 nan 0.000 0.440 148 T N -0.777 113.601 114.554 -0.294 0.000 3.044 148 T HA 0.116 4.468 4.350 0.003 0.000 0.255 148 T C 0.440 175.073 174.700 -0.111 0.000 1.073 148 T CA 0.394 62.393 62.100 -0.168 0.000 1.125 148 T CB 0.001 68.779 68.868 -0.150 0.000 0.908 148 T HN 0.354 nan 8.240 nan 0.000 0.480 149 R N 0.832 121.271 120.500 -0.103 0.000 3.922 149 R HA -0.166 4.176 4.340 0.003 0.000 0.447 149 R C 0.003 176.257 176.300 -0.076 0.000 1.035 149 R CA 0.888 56.947 56.100 -0.069 0.000 1.289 149 R CB -1.531 28.740 30.300 -0.048 0.000 1.906 149 R HN 0.636 nan 8.270 nan 0.000 0.540 150 Q N -0.627 119.119 119.800 -0.090 0.000 2.314 150 Q HA 0.428 4.770 4.340 0.003 0.000 0.258 150 Q C 1.042 176.980 176.000 -0.103 0.000 0.954 150 Q CA 0.644 56.393 55.803 -0.089 0.000 0.890 150 Q CB 1.518 30.201 28.738 -0.091 0.000 1.210 150 Q HN 0.271 nan 8.270 nan 0.000 0.410 151 G N 1.353 110.090 108.800 -0.105 0.000 2.299 151 G HA2 -0.340 3.622 3.960 0.003 0.000 0.237 151 G HA3 -0.340 3.622 3.960 0.003 0.000 0.237 151 G C 0.685 175.513 174.900 -0.121 0.000 1.027 151 G CA 0.176 45.201 45.100 -0.126 0.000 0.619 151 G HN 0.603 nan 8.290 nan 0.000 0.513 152 V N 1.202 121.062 119.914 -0.089 0.000 2.220 152 V HA -0.184 3.938 4.120 0.003 0.000 0.246 152 V C 2.521 178.580 176.094 -0.057 0.000 1.049 152 V CA 2.906 65.188 62.300 -0.030 0.000 1.003 152 V CB -0.740 31.083 31.823 0.000 0.000 0.634 152 V HN 0.602 nan 8.190 nan 0.000 0.444 153 E N -0.299 119.791 120.200 -0.183 0.000 2.204 153 E HA -0.209 4.143 4.350 0.003 0.000 0.194 153 E C 1.904 178.197 176.600 -0.512 0.000 0.989 153 E CA 1.084 57.183 56.400 -0.501 0.000 0.824 153 E CB -0.212 29.191 29.700 -0.495 0.000 0.756 153 E HN 0.582 nan 8.360 nan 0.000 0.477 154 D N 0.826 121.096 120.400 -0.216 0.000 2.084 154 D HA -0.133 4.509 4.640 0.003 0.000 0.194 154 D C 1.942 178.177 176.300 -0.108 0.000 0.990 154 D CA 1.496 55.429 54.000 -0.110 0.000 0.826 154 D CB -0.221 40.522 40.800 -0.095 0.000 0.971 154 D HN 0.150 nan 8.370 nan 0.000 0.453 155 A N -0.133 122.594 122.820 -0.154 0.000 1.865 155 A HA -0.181 4.141 4.320 0.003 0.000 0.217 155 A C 2.162 179.635 177.584 -0.185 0.000 1.191 155 A CA 1.234 53.150 52.037 -0.202 0.000 0.623 155 A CB -1.121 17.679 19.000 -0.333 0.000 0.826 155 A HN 0.214 nan 8.150 nan 0.000 0.444 156 F N -1.750 118.111 119.950 -0.149 0.000 2.234 156 F HA -0.097 4.432 4.527 0.004 0.000 0.299 156 F C 2.227 178.065 175.800 0.063 0.000 1.087 156 F CA 1.128 59.071 58.000 -0.095 0.000 1.340 156 F CB -0.388 38.509 39.000 -0.172 0.000 1.031 156 F HN 0.267 nan 8.300 nan 0.000 0.500 157 Y N -0.293 120.057 120.300 0.084 0.000 2.243 157 Y HA -0.083 4.469 4.550 0.003 0.000 0.293 157 Y C 2.647 178.526 175.900 -0.035 0.000 1.124 157 Y CA 0.903 59.004 58.100 0.002 0.000 1.159 157 Y CB -1.624 36.836 38.460 -0.000 0.000 1.008 157 Y HN -0.054 nan 8.280 nan 0.000 0.527 158 T N 1.252 115.881 114.554 0.126 0.000 2.665 158 T HA -0.202 4.150 4.350 0.003 0.000 0.268 158 T C 2.069 176.786 174.700 0.028 0.000 1.035 158 T CA 1.570 63.701 62.100 0.051 0.000 1.151 158 T CB -0.716 68.160 68.868 0.014 0.000 0.862 158 T HN 0.149 nan 8.240 nan 0.000 0.438 159 L N 1.285 122.517 121.223 0.015 0.000 1.994 159 L HA -0.036 4.306 4.340 0.003 0.000 0.208 159 L C 2.516 179.366 176.870 -0.033 0.000 1.071 159 L CA 1.522 56.360 54.840 -0.004 0.000 0.745 159 L CB -1.034 41.010 42.059 -0.025 0.000 0.892 159 L HN 0.078 nan 8.230 nan 0.000 0.431 160 V N 0.406 120.276 119.914 -0.073 0.000 2.324 160 V HA -0.360 3.762 4.120 0.003 0.000 0.250 160 V C 2.803 178.753 176.094 -0.240 0.000 1.060 160 V CA 2.352 64.476 62.300 -0.294 0.000 1.042 160 V CB -0.647 30.955 31.823 -0.370 0.000 0.650 160 V HN 0.515 nan 8.190 nan 0.000 0.450 161 R N -0.555 119.881 120.500 -0.106 0.000 2.092 161 R HA -0.115 4.227 4.340 0.003 0.000 0.231 161 R C 2.203 178.503 176.300 -0.000 0.000 1.119 161 R CA 1.127 57.196 56.100 -0.052 0.000 0.970 161 R CB -0.343 29.947 30.300 -0.016 0.000 0.864 161 R HN 0.530 nan 8.270 nan 0.000 0.440 162 E N 0.938 121.146 120.200 0.014 0.000 2.153 162 E HA -0.140 4.212 4.350 0.003 0.000 0.194 162 E C 2.037 178.685 176.600 0.081 0.000 0.988 162 E CA 0.997 57.431 56.400 0.056 0.000 0.811 162 E CB -0.054 29.680 29.700 0.057 0.000 0.746 162 E HN 0.411 nan 8.360 nan 0.000 0.466 163 I N 0.465 121.063 120.570 0.047 0.000 2.353 163 I HA -0.195 3.977 4.170 0.003 0.000 0.248 163 I C 2.476 178.685 176.117 0.153 0.000 1.119 163 I CA 0.701 62.058 61.300 0.095 0.000 1.417 163 I CB -0.146 37.929 38.000 0.124 0.000 1.078 163 I HN -0.033 nan 8.210 nan 0.000 0.421 164 R N 0.483 121.053 120.500 0.116 0.000 2.096 164 R HA -0.168 4.174 4.340 0.003 0.000 0.235 164 R C 1.664 178.033 176.300 0.115 0.000 1.127 164 R CA 1.131 57.311 56.100 0.134 0.000 0.968 164 R CB -0.210 30.140 30.300 0.083 0.000 0.861 164 R HN 0.344 nan 8.270 nan 0.000 0.440 165 Q N -0.370 119.492 119.800 0.103 0.000 2.222 165 Q HA 0.054 4.396 4.340 0.003 0.000 0.206 165 Q C -0.052 176.013 176.000 0.109 0.000 0.877 165 Q CA -0.105 55.750 55.803 0.087 0.000 0.958 165 Q CB 0.316 29.090 28.738 0.060 0.000 1.075 165 Q HN 0.288 nan 8.270 nan 0.000 0.483 166 H N 0.000 119.103 119.070 0.055 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496