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 1nni_1_1 DATA FIRST_RESID 2 DATA SEQUENCE NXLVINGTPR KHGRTRIAAS YIAALYHTDL IDLSEFVLPV FNGEAEQSEL DATA SEQUENCE LKVQELKQRV TKADAIVLLS PEYHSGXSGA LKNALDFLSS EQFKYKPVAL DATA SEQUENCE LAVAGGGKGG INALNNXRTV XRGVYANVIP KQLVLDPVHI DVENATVAEN DATA SEQUENCE IKESIKELVE ELSXFAKAGN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 53.066 53.050 0.028 0.000 0.885 2 N CB 0.000 38.498 38.487 0.018 0.000 1.341 5 V N 5.082 124.978 119.914 -0.030 0.000 2.588 5 V HA 0.613 4.734 4.120 0.001 0.000 0.304 5 V C -0.375 175.694 176.094 -0.041 0.000 1.042 5 V CA -0.335 61.946 62.300 -0.032 0.000 0.877 5 V CB 1.854 33.661 31.823 -0.027 0.000 0.996 5 V HN 0.621 nan 8.190 nan 0.000 0.425 6 I N 3.865 124.412 120.570 -0.038 0.000 2.382 6 I HA 0.353 4.523 4.170 0.001 0.000 0.285 6 I C -0.205 175.888 176.117 -0.040 0.000 1.007 6 I CA -0.563 60.707 61.300 -0.051 0.000 1.142 6 I CB 1.641 39.615 38.000 -0.042 0.000 1.289 6 I HN 0.625 nan 8.210 nan 0.000 0.453 7 N N 4.935 123.614 118.700 -0.035 0.000 2.448 7 N HA 0.149 4.890 4.740 0.001 0.000 0.250 7 N C 1.207 176.700 175.510 -0.028 0.000 1.136 7 N CA -0.128 52.906 53.050 -0.027 0.000 0.953 7 N CB 1.291 39.773 38.487 -0.010 0.000 1.251 7 N HN 0.732 nan 8.380 nan 0.000 0.502 8 G N 1.947 110.719 108.800 -0.046 0.000 2.535 8 G HA2 -0.166 3.795 3.960 0.001 0.000 0.218 8 G HA3 -0.166 3.795 3.960 0.001 0.000 0.218 8 G C 0.636 175.505 174.900 -0.053 0.000 1.122 8 G CA 0.454 45.523 45.100 -0.050 0.000 0.769 8 G HN 0.565 nan 8.290 nan 0.000 0.549 9 T N 1.728 116.248 114.554 -0.056 0.000 2.814 9 T HA 0.342 4.693 4.350 0.001 0.000 0.297 9 T C -0.569 174.151 174.700 0.033 0.000 0.956 9 T CA -1.486 60.595 62.100 -0.031 0.000 1.123 9 T CB 1.747 70.588 68.868 -0.045 0.000 0.902 9 T HN -0.012 nan 8.240 nan 0.000 0.528 10 P HA -0.042 nan 4.420 nan 0.000 0.218 10 P C 0.052 177.385 177.300 0.056 0.000 1.152 10 P CA 0.524 63.680 63.100 0.093 0.000 0.826 10 P CB 0.199 31.977 31.700 0.130 0.000 0.790 11 R N 1.279 121.787 120.500 0.013 0.000 2.458 11 R HA 0.052 4.393 4.340 0.001 0.000 0.303 11 R C 1.501 177.719 176.300 -0.137 0.000 1.013 11 R CA 0.196 56.217 56.100 -0.133 0.000 1.026 11 R CB 0.148 30.205 30.300 -0.405 0.000 0.948 11 R HN 0.198 nan 8.270 nan 0.000 0.417 12 K N 1.742 122.141 120.400 -0.001 0.000 2.211 12 K HA -0.153 4.167 4.320 0.001 0.000 0.203 12 K C 1.028 177.660 176.600 0.053 0.000 1.050 12 K CA 1.471 57.790 56.287 0.053 0.000 0.945 12 K CB -0.018 32.549 32.500 0.112 0.000 0.732 12 K HN 0.741 nan 8.250 nan 0.000 0.451 13 H N -1.213 117.883 119.070 0.043 0.000 2.538 13 H HA 0.285 4.842 4.556 0.001 0.000 0.286 13 H C 0.517 175.870 175.328 0.042 0.000 1.035 13 H CA -0.480 55.591 56.048 0.038 0.000 1.169 13 H CB 0.054 29.834 29.762 0.031 0.000 1.417 13 H HN 0.005 nan 8.280 nan 0.000 0.567 14 G N 0.594 109.235 108.800 -0.264 0.000 2.420 14 G HA2 0.150 4.111 3.960 0.001 0.000 0.284 14 G HA3 0.150 4.111 3.960 0.001 0.000 0.284 14 G C 0.468 175.340 174.900 -0.045 0.000 1.177 14 G CA -0.917 44.082 45.100 -0.168 0.000 0.841 14 G HN 0.362 nan 8.290 nan 0.000 0.527 15 R N 0.546 121.036 120.500 -0.016 0.000 2.105 15 R HA -0.122 4.218 4.340 0.001 0.000 0.239 15 R C 2.649 178.946 176.300 -0.004 0.000 1.135 15 R CA 1.900 58.001 56.100 0.002 0.000 0.967 15 R CB -0.482 29.823 30.300 0.008 0.000 0.861 15 R HN 0.581 nan 8.270 nan 0.000 0.442 16 T N 0.582 115.123 114.554 -0.020 0.000 2.803 16 T HA -0.183 4.168 4.350 0.001 0.000 0.269 16 T C 1.709 176.405 174.700 -0.007 0.000 1.052 16 T CA 1.187 63.272 62.100 -0.025 0.000 1.136 16 T CB -0.187 68.646 68.868 -0.058 0.000 0.864 16 T HN 0.321 nan 8.240 nan 0.000 0.467 17 R N 0.659 121.157 120.500 -0.004 0.000 2.070 17 R HA -0.034 4.306 4.340 0.001 0.000 0.233 17 R C 2.411 178.733 176.300 0.036 0.000 1.137 17 R CA 1.352 57.460 56.100 0.014 0.000 0.945 17 R CB -0.432 29.877 30.300 0.014 0.000 0.845 17 R HN 0.387 nan 8.270 nan 0.000 0.430 18 I N 0.689 121.281 120.570 0.037 0.000 2.151 18 I HA -0.317 3.854 4.170 0.001 0.000 0.243 18 I C 2.624 178.790 176.117 0.081 0.000 1.080 18 I CA 1.518 62.852 61.300 0.055 0.000 1.339 18 I CB -0.575 37.448 38.000 0.037 0.000 1.039 18 I HN 0.317 nan 8.210 nan 0.000 0.409 19 A N 0.841 123.695 122.820 0.055 0.000 1.865 19 A HA -0.191 4.130 4.320 0.001 0.000 0.217 19 A C 2.570 180.230 177.584 0.126 0.000 1.191 19 A CA 2.109 54.192 52.037 0.076 0.000 0.623 19 A CB -0.979 18.037 19.000 0.027 0.000 0.826 19 A HN 0.454 nan 8.150 nan 0.000 0.444 20 A N -1.034 121.828 122.820 0.070 0.000 1.902 20 A HA -0.118 4.203 4.320 0.001 0.000 0.217 20 A C 2.486 180.113 177.584 0.071 0.000 1.181 20 A CA 2.227 54.297 52.037 0.054 0.000 0.623 20 A CB -0.961 18.051 19.000 0.020 0.000 0.818 20 A HN 0.560 nan 8.150 nan 0.000 0.443 21 S N -2.151 113.599 115.700 0.083 0.000 2.402 21 S HA -0.165 4.306 4.470 0.001 0.000 0.229 21 S C 1.810 176.474 174.600 0.107 0.000 1.021 21 S CA 1.494 59.743 58.200 0.081 0.000 0.974 21 S CB -0.492 62.755 63.200 0.078 0.000 0.800 21 S HN 0.704 nan 8.310 nan 0.000 0.484 22 Y N 1.753 122.070 120.300 0.029 0.000 2.153 22 Y HA 0.048 4.598 4.550 0.001 0.000 0.289 22 Y C 1.845 177.783 175.900 0.064 0.000 1.127 22 Y CA 1.572 59.694 58.100 0.037 0.000 1.131 22 Y CB -0.451 38.029 38.460 0.034 0.000 0.995 22 Y HN 0.238 nan 8.280 nan 0.000 0.505 23 I N 0.677 121.285 120.570 0.064 0.000 2.163 23 I HA -0.352 3.819 4.170 0.001 0.000 0.243 23 I C 2.723 178.850 176.117 0.017 0.000 1.085 23 I CA 1.387 62.691 61.300 0.007 0.000 1.347 23 I CB -0.988 37.045 38.000 0.055 0.000 1.044 23 I HN 0.394 nan 8.210 nan 0.000 0.408 24 A N 0.911 123.734 122.820 0.006 0.000 1.883 24 A HA -0.205 4.116 4.320 0.001 0.000 0.217 24 A C 2.564 180.138 177.584 -0.017 0.000 1.186 24 A CA 2.127 54.171 52.037 0.011 0.000 0.624 24 A CB -0.870 18.139 19.000 0.016 0.000 0.822 24 A HN 0.461 nan 8.150 nan 0.000 0.444 25 A N -0.746 122.039 122.820 -0.059 0.000 1.877 25 A HA -0.037 4.284 4.320 0.001 0.000 0.216 25 A C 2.083 179.529 177.584 -0.231 0.000 1.186 25 A CA 1.699 53.684 52.037 -0.086 0.000 0.620 25 A CB -0.630 18.326 19.000 -0.073 0.000 0.822 25 A HN 0.698 nan 8.150 nan 0.000 0.443 26 L N -2.081 118.926 121.223 -0.360 0.000 2.362 26 L HA -0.035 4.306 4.340 0.001 0.000 0.219 26 L C 1.042 177.369 176.870 -0.905 0.000 1.134 26 L CA 1.568 56.051 54.840 -0.595 0.000 0.807 26 L CB -0.374 41.255 42.059 -0.718 0.000 0.927 26 L HN 0.487 nan 8.230 nan 0.000 0.447 27 Y N -1.870 118.143 120.300 -0.478 0.000 2.588 27 Y HA 0.281 4.831 4.550 0.001 0.000 0.247 27 Y C 0.088 175.752 175.900 -0.392 0.000 1.157 27 Y CA -1.043 56.787 58.100 -0.450 0.000 1.215 27 Y CB -0.140 38.190 38.460 -0.217 0.000 1.245 27 Y HN 0.175 nan 8.280 nan 0.000 0.534 28 H N 0.271 119.359 119.070 0.031 0.000 2.680 28 H HA -0.141 4.415 4.556 0.001 0.000 0.328 28 H C 0.343 175.692 175.328 0.036 0.000 1.139 28 H CA 0.975 57.032 56.048 0.015 0.000 1.124 28 H CB -1.903 27.857 29.762 -0.002 0.000 1.584 28 H HN 0.415 nan 8.280 nan 0.000 0.410 29 T N -2.955 111.658 114.554 0.099 0.000 2.938 29 T HA 0.433 4.784 4.350 0.001 0.000 0.285 29 T C 0.304 175.029 174.700 0.042 0.000 1.028 29 T CA -0.918 61.221 62.100 0.064 0.000 1.005 29 T CB 3.204 72.093 68.868 0.035 0.000 1.157 29 T HN 0.172 nan 8.240 nan 0.000 0.550 30 D N -0.311 120.102 120.400 0.022 0.000 2.360 30 D HA 0.432 5.072 4.640 0.001 0.000 0.242 30 D C -0.905 175.391 176.300 -0.006 0.000 1.184 30 D CA -0.455 53.548 54.000 0.006 0.000 0.930 30 D CB 0.916 41.710 40.800 -0.010 0.000 1.161 30 D HN 0.562 nan 8.370 nan 0.000 0.447 31 L N 2.289 123.503 121.223 -0.015 0.000 2.562 31 L HA 0.446 4.786 4.340 0.001 0.000 0.266 31 L C -1.575 175.265 176.870 -0.050 0.000 0.949 31 L CA -0.350 54.476 54.840 -0.024 0.000 0.879 31 L CB 1.383 43.443 42.059 0.002 0.000 1.278 31 L HN 0.363 nan 8.230 nan 0.000 0.404 32 I N 4.417 124.928 120.570 -0.099 0.000 2.359 32 I HA 0.321 4.491 4.170 0.001 0.000 0.284 32 I C -0.801 175.258 176.117 -0.097 0.000 1.018 32 I CA -0.458 60.732 61.300 -0.184 0.000 1.173 32 I CB 1.402 39.168 38.000 -0.390 0.000 1.326 32 I HN 0.562 nan 8.210 nan 0.000 0.462 33 D N 6.932 127.326 120.400 -0.010 0.000 2.359 33 D HA 0.145 4.785 4.640 0.001 0.000 0.230 33 D C 0.538 176.889 176.300 0.085 0.000 1.118 33 D CA -0.465 53.555 54.000 0.033 0.000 0.844 33 D CB 1.579 42.410 40.800 0.052 0.000 1.059 33 D HN 0.289 nan 8.370 nan 0.000 0.493 34 L N 3.191 124.455 121.223 0.068 0.000 2.700 34 L HA -0.028 4.312 4.340 0.001 0.000 0.240 34 L C 1.974 178.916 176.870 0.119 0.000 1.162 34 L CA 0.781 55.694 54.840 0.121 0.000 0.874 34 L CB -0.569 41.545 42.059 0.091 0.000 1.001 34 L HN 0.309 nan 8.230 nan 0.000 0.447 35 S N -0.765 114.993 115.700 0.097 0.000 2.439 35 S HA -0.054 4.417 4.470 0.001 0.000 0.224 35 S C 1.703 176.358 174.600 0.092 0.000 1.029 35 S CA 0.851 59.101 58.200 0.083 0.000 0.946 35 S CB 0.232 63.470 63.200 0.063 0.000 0.797 35 S HN 0.680 nan 8.310 nan 0.000 0.504 36 E N 0.509 120.777 120.200 0.113 0.000 2.256 36 E HA 0.165 4.515 4.350 0.001 0.000 0.198 36 E C 0.616 177.289 176.600 0.122 0.000 0.908 36 E CA -0.045 56.417 56.400 0.103 0.000 0.915 36 E CB -0.554 29.206 29.700 0.101 0.000 0.890 36 E HN 0.331 nan 8.360 nan 0.000 0.484 37 F N 3.034 122.993 119.950 0.015 0.000 2.662 37 F HA 0.230 4.757 4.527 0.001 0.000 0.365 37 F C -0.607 175.199 175.800 0.010 0.000 1.222 37 F CA -0.579 57.424 58.000 0.006 0.000 1.315 37 F CB 0.198 39.200 39.000 0.004 0.000 1.711 37 F HN -0.201 nan 8.300 nan 0.000 0.651 38 V N 5.755 125.666 119.914 -0.006 0.000 2.488 38 V HA 0.156 4.276 4.120 0.001 0.000 0.277 38 V C 0.390 176.444 176.094 -0.068 0.000 1.046 38 V CA -0.351 61.957 62.300 0.014 0.000 0.986 38 V CB 0.938 32.769 31.823 0.014 0.000 0.989 38 V HN 0.401 nan 8.190 nan 0.000 0.475 39 L N 6.999 128.238 121.223 0.028 0.000 2.304 39 L HA 0.674 5.014 4.340 0.001 0.000 0.268 39 L C -1.999 174.927 176.870 0.092 0.000 1.010 39 L CA -1.651 53.189 54.840 0.001 0.000 0.813 39 L CB 2.121 44.211 42.059 0.051 0.000 1.315 39 L HN 0.490 nan 8.230 nan 0.000 0.445 40 P HA 0.248 nan 4.420 nan 0.000 0.285 40 P C -0.964 176.519 177.300 0.305 0.000 1.269 40 P CA -0.484 62.719 63.100 0.171 0.000 0.844 40 P CB 1.597 33.375 31.700 0.130 0.000 1.094 41 V N 2.947 122.992 119.914 0.218 0.000 2.540 41 V HA -0.093 4.027 4.120 0.001 0.000 0.297 41 V C 1.081 177.316 176.094 0.237 0.000 1.024 41 V CA 0.097 62.529 62.300 0.220 0.000 1.105 41 V CB -1.202 30.703 31.823 0.137 0.000 0.938 41 V HN 0.513 nan 8.190 nan 0.000 0.482 42 F N 5.715 125.658 119.950 -0.011 0.000 2.650 42 F HA -0.019 4.509 4.527 0.001 0.000 0.355 42 F C 1.313 177.047 175.800 -0.110 0.000 1.163 42 F CA 1.268 59.099 58.000 -0.281 0.000 1.374 42 F CB 0.315 38.949 39.000 -0.610 0.000 1.065 42 F HN 0.774 nan 8.300 nan 0.000 0.616 43 N N 1.912 120.111 118.700 -0.836 0.000 2.073 43 N HA 0.233 4.974 4.740 0.001 0.000 0.227 43 N C 0.924 176.011 175.510 -0.705 0.000 1.367 43 N CA 0.057 52.781 53.050 -0.543 0.000 0.775 43 N CB 0.650 39.004 38.487 -0.221 0.000 1.234 43 N HN 0.964 nan 8.380 nan 0.000 0.512 44 G N 1.266 109.216 108.800 -1.416 0.000 2.377 44 G HA2 -0.337 3.624 3.960 0.001 0.000 0.250 44 G HA3 -0.337 3.624 3.960 0.001 0.000 0.250 44 G C -0.153 174.548 174.900 -0.332 0.000 1.039 44 G CA 0.605 45.271 45.100 -0.724 0.000 0.625 44 G HN 0.456 nan 8.290 nan 0.000 0.526 45 E N 0.922 120.961 120.200 -0.269 0.000 2.480 45 E HA 0.375 4.726 4.350 0.001 0.000 0.258 45 E C 1.408 177.965 176.600 -0.071 0.000 0.984 45 E CA 0.491 56.816 56.400 -0.125 0.000 0.930 45 E CB 0.748 30.392 29.700 -0.093 0.000 0.936 45 E HN 0.692 nan 8.360 nan 0.000 0.466 46 A N 3.881 126.684 122.820 -0.029 0.000 2.121 46 A HA -0.181 4.140 4.320 0.001 0.000 0.218 46 A C 1.679 179.272 177.584 0.016 0.000 1.154 46 A CA 1.130 53.172 52.037 0.009 0.000 0.679 46 A CB -0.364 18.644 19.000 0.013 0.000 0.795 46 A HN 0.675 nan 8.150 nan 0.000 0.458 47 E N -0.404 119.797 120.200 0.001 0.000 2.511 47 E HA -0.149 4.201 4.350 0.001 0.000 0.196 47 E C 1.604 178.211 176.600 0.012 0.000 1.066 47 E CA 0.848 57.250 56.400 0.003 0.000 0.871 47 E CB -0.204 29.493 29.700 -0.005 0.000 0.863 47 E HN 0.795 nan 8.360 nan 0.000 0.520 48 Q N 0.930 120.746 119.800 0.027 0.000 2.373 48 Q HA -0.031 4.309 4.340 0.001 0.000 0.210 48 Q C 2.125 178.184 176.000 0.098 0.000 0.913 48 Q CA 0.800 56.644 55.803 0.068 0.000 0.911 48 Q CB 0.259 29.058 28.738 0.102 0.000 1.040 48 Q HN 0.273 nan 8.270 nan 0.000 0.521 49 S N 0.223 115.986 115.700 0.106 0.000 2.447 49 S HA -0.150 4.320 4.470 0.001 0.000 0.233 49 S C 1.362 175.988 174.600 0.044 0.000 1.006 49 S CA 1.207 59.472 58.200 0.109 0.000 0.957 49 S CB 0.011 63.278 63.200 0.112 0.000 0.773 49 S HN 0.323 nan 8.310 nan 0.000 0.507 50 E N 0.386 120.601 120.200 0.025 0.000 2.368 50 E HA 0.343 4.694 4.350 0.001 0.000 0.188 50 E C -0.318 176.274 176.600 -0.013 0.000 1.061 50 E CA -0.183 56.221 56.400 0.006 0.000 0.933 50 E CB -0.269 29.433 29.700 0.004 0.000 1.091 50 E HN 0.564 nan 8.360 nan 0.000 0.458 51 L N 0.954 122.162 121.223 -0.026 0.000 2.292 51 L HA 0.196 4.537 4.340 0.001 0.000 0.284 51 L C 0.941 177.761 176.870 -0.084 0.000 1.065 51 L CA -0.390 54.416 54.840 -0.056 0.000 0.806 51 L CB 0.654 42.672 42.059 -0.069 0.000 1.175 51 L HN 0.233 nan 8.230 nan 0.000 0.431 52 L N 2.875 124.049 121.223 -0.081 0.000 2.241 52 L HA -0.422 3.918 4.340 0.001 0.000 0.244 52 L C 2.237 179.034 176.870 -0.121 0.000 1.128 52 L CA 1.942 56.727 54.840 -0.093 0.000 0.849 52 L CB -1.196 40.800 42.059 -0.106 0.000 0.965 52 L HN 0.629 nan 8.230 nan 0.000 0.444 53 K N -0.030 120.250 120.400 -0.201 0.000 1.981 53 K HA -0.199 4.121 4.320 0.001 0.000 0.228 53 K C 1.887 178.392 176.600 -0.158 0.000 1.050 53 K CA 2.228 58.321 56.287 -0.323 0.000 1.001 53 K CB -0.888 31.373 32.500 -0.398 0.000 0.738 53 K HN 0.220 nan 8.250 nan 0.000 0.447 54 V N 0.703 120.501 119.914 -0.192 0.000 2.311 54 V HA -0.374 3.746 4.120 0.001 0.000 0.256 54 V C 2.328 178.404 176.094 -0.029 0.000 1.077 54 V CA 2.373 64.567 62.300 -0.177 0.000 1.067 54 V CB -0.764 30.898 31.823 -0.269 0.000 0.659 54 V HN 0.431 nan 8.190 nan 0.000 0.451 55 Q N -0.442 119.348 119.800 -0.016 0.000 2.119 55 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 55 Q C 2.244 178.266 176.000 0.036 0.000 0.972 55 Q CA 1.594 57.405 55.803 0.013 0.000 0.847 55 Q CB -0.339 28.401 28.738 0.003 0.000 0.903 55 Q HN 0.724 nan 8.270 nan 0.000 0.433 56 E N -0.037 120.202 120.200 0.065 0.000 2.072 56 E HA -0.181 4.170 4.350 0.001 0.000 0.191 56 E C 1.704 178.378 176.600 0.124 0.000 0.985 56 E CA 0.624 57.090 56.400 0.110 0.000 0.801 56 E CB -0.025 29.779 29.700 0.175 0.000 0.750 56 E HN 0.221 nan 8.360 nan 0.000 0.452 57 L N 1.882 123.227 121.223 0.202 0.000 1.971 57 L HA -0.259 4.082 4.340 0.001 0.000 0.215 57 L C 1.962 178.823 176.870 -0.015 0.000 1.072 57 L CA 2.046 56.931 54.840 0.076 0.000 0.758 57 L CB -0.436 41.703 42.059 0.134 0.000 0.889 57 L HN -0.019 nan 8.230 nan 0.000 0.433 58 K N -1.027 119.377 120.400 0.007 0.000 2.063 58 K HA -0.250 4.071 4.320 0.001 0.000 0.208 58 K C 2.161 178.729 176.600 -0.054 0.000 1.048 58 K CA 1.869 58.137 56.287 -0.031 0.000 0.928 58 K CB -0.360 32.144 32.500 0.006 0.000 0.713 58 K HN 0.525 nan 8.250 nan 0.000 0.442 59 Q N 0.805 120.592 119.800 -0.021 0.000 2.002 59 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 59 Q C 2.260 178.236 176.000 -0.040 0.000 0.988 59 Q CA 1.671 57.461 55.803 -0.021 0.000 0.843 59 Q CB 0.021 28.761 28.738 0.003 0.000 0.908 59 Q HN 0.279 nan 8.270 nan 0.000 0.420 60 R N -0.590 119.885 120.500 -0.041 0.000 2.075 60 R HA -0.097 4.244 4.340 0.001 0.000 0.232 60 R C 2.291 178.533 176.300 -0.097 0.000 1.126 60 R CA 1.344 57.408 56.100 -0.059 0.000 0.963 60 R CB -0.290 29.971 30.300 -0.064 0.000 0.858 60 R HN 0.129 nan 8.270 nan 0.000 0.435 61 V N 0.140 119.970 119.914 -0.141 0.000 2.490 61 V HA -0.221 3.900 4.120 0.001 0.000 0.250 61 V C 2.284 178.234 176.094 -0.239 0.000 1.061 61 V CA 2.197 64.366 62.300 -0.218 0.000 1.064 61 V CB -0.473 31.150 31.823 -0.334 0.000 0.670 61 V HN 0.424 nan 8.190 nan 0.000 0.461 62 T N -1.207 113.236 114.554 -0.184 0.000 3.067 62 T HA -0.082 4.268 4.350 0.001 0.000 0.261 62 T C 1.893 176.545 174.700 -0.080 0.000 1.110 62 T CA 1.057 63.070 62.100 -0.145 0.000 1.113 62 T CB -0.098 68.704 68.868 -0.110 0.000 0.917 62 T HN 0.487 nan 8.240 nan 0.000 0.499 63 K N 0.803 121.164 120.400 -0.065 0.000 2.001 63 K HA 0.183 4.503 4.320 0.001 0.000 0.208 63 K C 1.111 177.695 176.600 -0.027 0.000 1.048 63 K CA 0.754 57.020 56.287 -0.035 0.000 0.932 63 K CB -0.468 32.015 32.500 -0.028 0.000 0.715 63 K HN 0.370 nan 8.250 nan 0.000 0.437 64 A N 1.960 124.758 122.820 -0.037 0.000 2.583 64 A HA -0.071 4.249 4.320 0.001 0.000 0.231 64 A C -0.004 177.579 177.584 -0.003 0.000 1.065 64 A CA 0.598 52.624 52.037 -0.019 0.000 0.760 64 A CB 0.104 19.088 19.000 -0.026 0.000 1.001 64 A HN 0.488 nan 8.150 nan 0.000 0.509 65 D N -0.092 120.317 120.400 0.015 0.000 2.433 65 D HA 0.424 5.065 4.640 0.001 0.000 0.211 65 D C 0.166 176.493 176.300 0.045 0.000 1.114 65 D CA 1.276 55.296 54.000 0.032 0.000 0.837 65 D CB 0.530 41.349 40.800 0.032 0.000 0.984 65 D HN 0.790 nan 8.370 nan 0.000 0.505 66 A N 0.535 123.376 122.820 0.036 0.000 2.594 66 A HA 0.654 4.975 4.320 0.001 0.000 0.296 66 A C -1.510 176.089 177.584 0.026 0.000 1.061 66 A CA -0.586 51.474 52.037 0.038 0.000 0.689 66 A CB 1.214 20.230 19.000 0.027 0.000 1.280 66 A HN 0.016 nan 8.150 nan 0.000 0.406 67 I N 1.104 121.693 120.570 0.032 0.000 2.647 67 I HA 0.489 4.660 4.170 0.001 0.000 0.295 67 I C -0.944 175.168 176.117 -0.008 0.000 1.078 67 I CA -1.137 60.179 61.300 0.027 0.000 1.048 67 I CB 2.399 40.456 38.000 0.096 0.000 1.239 67 I HN 0.329 nan 8.210 nan 0.000 0.421 68 V N 6.094 125.990 119.914 -0.029 0.000 2.313 68 V HA 0.307 4.427 4.120 0.001 0.000 0.278 68 V C -0.437 175.633 176.094 -0.040 0.000 1.017 68 V CA -0.524 61.743 62.300 -0.054 0.000 0.823 68 V CB 1.507 33.281 31.823 -0.082 0.000 1.010 68 V HN 0.351 nan 8.190 nan 0.000 0.443 69 L N 7.024 128.221 121.223 -0.043 0.000 2.257 69 L HA 0.618 4.958 4.340 0.001 0.000 0.290 69 L C -0.586 176.249 176.870 -0.058 0.000 1.044 69 L CA 0.171 54.985 54.840 -0.043 0.000 0.810 69 L CB 1.039 43.067 42.059 -0.051 0.000 1.193 69 L HN 0.453 nan 8.230 nan 0.000 0.425 70 L N 3.844 125.034 121.223 -0.055 0.000 2.330 70 L HA 0.848 5.189 4.340 0.001 0.000 0.271 70 L C -0.049 176.772 176.870 -0.082 0.000 1.013 70 L CA -0.116 54.686 54.840 -0.064 0.000 0.816 70 L CB 1.994 44.024 42.059 -0.049 0.000 1.287 70 L HN 0.632 nan 8.230 nan 0.000 0.435 71 S N 1.469 117.105 115.700 -0.107 0.000 2.565 71 S HA 0.692 5.163 4.470 0.001 0.000 0.274 71 S C -3.104 171.373 174.600 -0.205 0.000 1.144 71 S CA -0.835 57.268 58.200 -0.161 0.000 0.849 71 S CB 2.136 65.239 63.200 -0.161 0.000 1.103 71 S HN 0.340 nan 8.310 nan 0.000 0.455 72 P HA 0.339 nan 4.420 nan 0.000 0.282 72 P C -1.287 175.759 177.300 -0.425 0.000 1.259 72 P CA -0.394 62.492 63.100 -0.358 0.000 0.826 72 P CB 0.889 32.296 31.700 -0.489 0.000 1.064 73 E N 1.830 121.896 120.200 -0.222 0.000 2.167 73 E HA 0.210 4.560 4.350 0.001 0.000 0.284 73 E C -1.245 175.341 176.600 -0.024 0.000 1.016 73 E CA -0.468 55.854 56.400 -0.129 0.000 0.817 73 E CB 0.331 30.005 29.700 -0.043 0.000 1.080 73 E HN 0.431 nan 8.360 nan 0.000 0.397 74 Y N 3.409 123.662 120.300 -0.077 0.000 2.331 74 Y HA 0.180 4.731 4.550 0.001 0.000 0.334 74 Y C -0.243 175.594 175.900 -0.105 0.000 0.960 74 Y CA -1.477 56.513 58.100 -0.183 0.000 1.130 74 Y CB 1.165 39.522 38.460 -0.173 0.000 1.164 74 Y HN 0.670 nan 8.280 nan 0.000 0.458 75 H N 1.317 120.480 119.070 0.155 0.000 2.592 75 H HA -0.179 4.378 4.556 0.001 0.000 0.323 75 H C 0.667 176.032 175.328 0.062 0.000 1.117 75 H CA 0.539 56.636 56.048 0.081 0.000 1.120 75 H CB -1.641 28.161 29.762 0.066 0.000 1.561 75 H HN 0.837 nan 8.280 nan 0.000 0.409 76 S N -1.988 113.793 115.700 0.136 0.000 3.521 76 S HA -0.179 4.292 4.470 0.001 0.000 0.362 76 S C 1.180 175.815 174.600 0.059 0.000 1.044 76 S CA 1.176 59.422 58.200 0.076 0.000 1.091 76 S CB -0.785 62.454 63.200 0.064 0.000 0.908 76 S HN 1.191 nan 8.310 nan 0.000 0.473 80 G N 1.445 110.349 108.800 0.173 0.000 2.442 80 G HA2 0.068 4.029 3.960 0.001 0.000 0.219 80 G HA3 0.068 4.029 3.960 0.001 0.000 0.219 80 G C 1.508 176.478 174.900 0.115 0.000 1.141 80 G CA 1.163 46.338 45.100 0.126 0.000 0.763 80 G HN 1.515 nan 8.290 nan 0.000 0.554 81 A N 0.540 123.443 122.820 0.137 0.000 1.883 81 A HA -0.014 4.306 4.320 0.001 0.000 0.217 81 A C 2.351 180.004 177.584 0.115 0.000 1.186 81 A CA 1.836 53.953 52.037 0.133 0.000 0.624 81 A CB -0.438 18.645 19.000 0.138 0.000 0.822 81 A HN 0.558 nan 8.150 nan 0.000 0.444 82 L N -0.804 120.461 121.223 0.070 0.000 2.179 82 L HA 0.024 4.364 4.340 0.001 0.000 0.208 82 L C 2.110 179.010 176.870 0.050 0.000 1.096 82 L CA 2.507 57.377 54.840 0.049 0.000 0.779 82 L CB -0.494 41.562 42.059 -0.005 0.000 0.922 82 L HN 0.281 nan 8.230 nan 0.000 0.443 83 K N 0.238 120.658 120.400 0.034 0.000 2.025 83 K HA -0.178 4.143 4.320 0.001 0.000 0.207 83 K C 2.121 178.728 176.600 0.012 0.000 1.049 83 K CA 1.538 57.828 56.287 0.005 0.000 0.933 83 K CB -0.691 31.807 32.500 -0.003 0.000 0.714 83 K HN 0.392 nan 8.250 nan 0.000 0.438 84 N N 0.548 119.283 118.700 0.059 0.000 2.036 84 N HA -0.194 4.546 4.740 0.001 0.000 0.195 84 N C 1.558 177.189 175.510 0.201 0.000 1.037 84 N CA 1.815 54.919 53.050 0.089 0.000 0.855 84 N CB -0.387 38.209 38.487 0.182 0.000 1.033 84 N HN 0.284 nan 8.380 nan 0.000 0.423 85 A N 1.740 124.721 122.820 0.268 0.000 1.859 85 A HA -0.172 4.149 4.320 0.001 0.000 0.218 85 A C 2.593 180.364 177.584 0.311 0.000 1.209 85 A CA 1.779 54.028 52.037 0.353 0.000 0.639 85 A CB -1.188 17.937 19.000 0.209 0.000 0.835 85 A HN 0.389 nan 8.150 nan 0.000 0.450 86 L N -0.474 120.848 121.223 0.164 0.000 2.081 86 L HA -0.251 4.090 4.340 0.001 0.000 0.212 86 L C 2.039 178.931 176.870 0.038 0.000 1.080 86 L CA 1.525 56.445 54.840 0.132 0.000 0.754 86 L CB -0.847 41.233 42.059 0.035 0.000 0.893 86 L HN 0.348 nan 8.230 nan 0.000 0.433 87 D N -0.206 120.119 120.400 -0.125 0.000 2.221 87 D HA -0.184 4.456 4.640 0.001 0.000 0.204 87 D C 2.028 178.041 176.300 -0.479 0.000 0.982 87 D CA 1.368 55.095 54.000 -0.456 0.000 0.857 87 D CB -0.167 40.147 40.800 -0.810 0.000 0.934 87 D HN 0.315 nan 8.370 nan 0.000 0.475 88 F N 0.342 120.249 119.950 -0.071 0.000 2.407 88 F HA 0.031 4.558 4.527 0.001 0.000 0.299 88 F C 1.528 177.380 175.800 0.086 0.000 1.097 88 F CA 0.296 58.360 58.000 0.107 0.000 1.422 88 F CB 0.092 39.199 39.000 0.178 0.000 1.067 88 F HN -0.145 nan 8.300 nan 0.000 0.539 89 L N -1.315 120.048 121.223 0.233 0.000 2.635 89 L HA 0.530 4.871 4.340 0.001 0.000 0.250 89 L C 0.417 177.375 176.870 0.146 0.000 1.117 89 L CA -0.617 54.334 54.840 0.185 0.000 0.834 89 L CB 1.012 43.201 42.059 0.216 0.000 1.544 89 L HN -0.052 nan 8.230 nan 0.000 0.511 90 S N -2.341 113.455 115.700 0.160 0.000 2.703 90 S HA 0.122 4.593 4.470 0.001 0.000 0.273 90 S C 0.255 174.960 174.600 0.176 0.000 1.178 90 S CA -0.015 58.264 58.200 0.132 0.000 0.838 90 S CB 0.946 64.188 63.200 0.071 0.000 1.178 90 S HN 0.628 nan 8.310 nan 0.000 0.494 91 S N -0.477 115.291 115.700 0.115 0.000 2.584 91 S HA -0.078 4.393 4.470 0.001 0.000 0.240 91 S C 1.315 175.947 174.600 0.052 0.000 0.975 91 S CA 1.434 59.699 58.200 0.108 0.000 0.949 91 S CB -0.633 62.579 63.200 0.020 0.000 0.761 91 S HN 0.774 nan 8.310 nan 0.000 0.536 92 E N 1.929 122.149 120.200 0.035 0.000 2.028 92 E HA -0.155 4.196 4.350 0.001 0.000 0.191 92 E C 1.910 178.498 176.600 -0.020 0.000 0.988 92 E CA 1.600 57.999 56.400 -0.002 0.000 0.799 92 E CB -0.455 29.246 29.700 0.001 0.000 0.755 92 E HN 0.654 nan 8.360 nan 0.000 0.447 93 Q N -1.397 118.369 119.800 -0.057 0.000 2.398 93 Q HA 0.177 4.518 4.340 0.001 0.000 0.204 93 Q C 1.222 177.061 176.000 -0.268 0.000 0.932 93 Q CA 0.703 56.387 55.803 -0.198 0.000 0.916 93 Q CB 0.112 28.646 28.738 -0.340 0.000 1.024 93 Q HN 0.320 nan 8.270 nan 0.000 0.504 94 F N 0.219 120.180 119.950 0.018 0.000 2.717 94 F HA 0.198 4.726 4.527 0.001 0.000 0.297 94 F C 0.643 176.474 175.800 0.052 0.000 1.113 94 F CA -0.665 57.353 58.000 0.029 0.000 1.319 94 F CB 0.575 39.589 39.000 0.023 0.000 1.097 94 F HN -0.211 nan 8.300 nan 0.000 0.595 95 K N 0.895 121.411 120.400 0.193 0.000 2.477 95 K HA -0.219 4.102 4.320 0.001 0.000 0.275 95 K C -0.300 176.424 176.600 0.206 0.000 1.054 95 K CA 0.474 56.823 56.287 0.105 0.000 1.135 95 K CB -0.218 32.226 32.500 -0.094 0.000 0.854 95 K HN 0.222 nan 8.250 nan 0.000 0.484 96 Y N -0.186 120.251 120.300 0.228 0.000 4.851 96 Y HA -0.326 4.225 4.550 0.001 0.000 0.235 96 Y C 0.229 176.198 175.900 0.116 0.000 0.998 96 Y CA 1.233 59.425 58.100 0.154 0.000 1.980 96 Y CB -1.882 36.665 38.460 0.145 0.000 1.561 96 Y HN 0.648 nan 8.280 nan 0.000 0.585 97 K N 1.938 122.506 120.400 0.280 0.000 2.276 97 K HA 0.302 4.622 4.320 0.001 0.000 0.283 97 K C -2.536 174.160 176.600 0.159 0.000 1.044 97 K CA -1.577 54.833 56.287 0.203 0.000 0.944 97 K CB 0.774 33.398 32.500 0.206 0.000 1.012 97 K HN -0.177 nan 8.250 nan 0.000 0.472 98 P HA 0.026 nan 4.420 nan 0.000 0.271 98 P C -1.326 175.995 177.300 0.035 0.000 1.220 98 P CA -0.299 62.838 63.100 0.061 0.000 0.768 98 P CB 0.911 32.659 31.700 0.080 0.000 0.848 99 V N 2.732 122.632 119.914 -0.023 0.000 2.709 99 V HA 0.727 4.848 4.120 0.001 0.000 0.308 99 V C -0.233 175.805 176.094 -0.092 0.000 1.062 99 V CA -0.903 61.374 62.300 -0.037 0.000 0.901 99 V CB 2.119 33.914 31.823 -0.045 0.000 1.003 99 V HN 0.559 nan 8.190 nan 0.000 0.425 100 A N 5.165 127.935 122.820 -0.083 0.000 2.304 100 A HA 0.873 5.194 4.320 0.001 0.000 0.314 100 A C -0.809 176.720 177.584 -0.092 0.000 1.187 100 A CA -0.494 51.483 52.037 -0.101 0.000 0.810 100 A CB 0.654 19.595 19.000 -0.098 0.000 1.183 100 A HN 0.801 nan 8.150 nan 0.000 0.487 101 L N 2.374 123.538 121.223 -0.099 0.000 2.334 101 L HA 0.689 5.030 4.340 0.001 0.000 0.277 101 L C -0.338 176.483 176.870 -0.082 0.000 1.075 101 L CA -0.472 54.313 54.840 -0.091 0.000 0.804 101 L CB 1.270 43.272 42.059 -0.096 0.000 1.174 101 L HN 0.712 nan 8.230 nan 0.000 0.438 102 L N 2.564 123.741 121.223 -0.076 0.000 2.562 102 L HA 0.742 5.083 4.340 0.001 0.000 0.266 102 L C -1.132 175.697 176.870 -0.070 0.000 0.949 102 L CA -0.142 54.657 54.840 -0.069 0.000 0.879 102 L CB 1.683 43.705 42.059 -0.063 0.000 1.278 102 L HN 0.758 nan 8.230 nan 0.000 0.404 103 A N 4.146 126.926 122.820 -0.066 0.000 2.356 103 A HA 0.859 5.180 4.320 0.001 0.000 0.323 103 A C -1.336 176.214 177.584 -0.057 0.000 1.119 103 A CA -0.540 51.454 52.037 -0.072 0.000 0.790 103 A CB 2.079 21.038 19.000 -0.070 0.000 1.273 103 A HN 0.412 nan 8.150 nan 0.000 0.452 104 V N 1.962 121.835 119.914 -0.068 0.000 2.325 104 V HA 0.585 4.706 4.120 0.001 0.000 0.280 104 V C 0.622 176.694 176.094 -0.037 0.000 1.016 104 V CA 0.017 62.292 62.300 -0.041 0.000 0.818 104 V CB 0.485 32.281 31.823 -0.044 0.000 1.019 104 V HN 1.225 nan 8.190 nan 0.000 0.434 105 A N 3.670 126.484 122.820 -0.009 0.000 2.378 105 A HA 0.828 5.149 4.320 0.001 0.000 0.293 105 A C 1.293 178.885 177.584 0.014 0.000 1.250 105 A CA 0.174 52.212 52.037 0.002 0.000 0.915 105 A CB 0.638 19.642 19.000 0.007 0.000 1.402 105 A HN 0.911 nan 8.150 nan 0.000 0.502 106 G N -2.145 106.665 108.800 0.018 0.000 3.324 106 G HA2 0.546 4.506 3.960 0.001 0.000 0.251 106 G HA3 0.546 4.506 3.960 0.001 0.000 0.251 106 G C 0.625 175.528 174.900 0.006 0.000 1.072 106 G CA 0.876 45.986 45.100 0.016 0.000 0.787 106 G HN 2.050 nan 8.290 nan 0.000 0.537 107 G N -1.273 107.530 108.800 0.005 0.000 2.265 107 G HA2 0.426 4.387 3.960 0.001 0.000 0.246 107 G HA3 0.426 4.387 3.960 0.001 0.000 0.246 107 G C 0.868 175.770 174.900 0.003 0.000 1.299 107 G CA 0.383 45.481 45.100 -0.004 0.000 1.117 107 G HN 1.695 nan 8.290 nan 0.000 0.485 108 G N -0.065 108.735 108.800 -0.001 0.000 2.660 108 G HA2 -0.230 3.731 3.960 0.001 0.000 0.338 108 G HA3 -0.230 3.731 3.960 0.001 0.000 0.338 108 G C 0.843 175.748 174.900 0.007 0.000 1.336 108 G CA 1.453 46.555 45.100 0.003 0.000 0.990 108 G HN 1.409 nan 8.290 nan 0.000 0.537 109 K N 1.953 122.358 120.400 0.008 0.000 2.437 109 K HA 0.273 4.594 4.320 0.001 0.000 0.205 109 K C 1.188 177.793 176.600 0.009 0.000 1.026 109 K CA 0.639 56.931 56.287 0.008 0.000 1.153 109 K CB 0.316 32.821 32.500 0.007 0.000 0.863 109 K HN 0.677 nan 8.250 nan 0.000 0.502 110 G N -0.610 108.196 108.800 0.011 0.000 2.503 110 G HA2 0.397 4.358 3.960 0.001 0.000 0.257 110 G HA3 0.397 4.358 3.960 0.001 0.000 0.257 110 G C 0.829 175.732 174.900 0.005 0.000 1.214 110 G CA 0.442 45.549 45.100 0.011 0.000 0.839 110 G HN 0.256 nan 8.290 nan 0.000 0.559 111 G N 0.443 109.242 108.800 -0.003 0.000 2.352 111 G HA2 -0.241 3.720 3.960 0.001 0.000 0.204 111 G HA3 -0.241 3.720 3.960 0.001 0.000 0.204 111 G C 1.179 176.066 174.900 -0.023 0.000 1.004 111 G CA 0.356 45.447 45.100 -0.016 0.000 0.648 111 G HN 0.496 nan 8.290 nan 0.000 0.491 112 I N 1.909 122.470 120.570 -0.016 0.000 2.406 112 I HA -0.003 4.167 4.170 0.001 0.000 0.249 112 I C 2.287 178.390 176.117 -0.024 0.000 1.122 112 I CA 1.247 62.533 61.300 -0.022 0.000 1.431 112 I CB -1.062 36.928 38.000 -0.017 0.000 1.087 112 I HN 0.188 nan 8.210 nan 0.000 0.424 113 N N 1.536 120.227 118.700 -0.016 0.000 2.244 113 N HA -0.082 4.659 4.740 0.001 0.000 0.183 113 N C 1.932 177.428 175.510 -0.023 0.000 1.016 113 N CA 1.400 54.442 53.050 -0.014 0.000 0.866 113 N CB -0.006 38.482 38.487 0.001 0.000 0.980 113 N HN 0.323 nan 8.380 nan 0.000 0.430 114 A N 1.275 124.077 122.820 -0.030 0.000 1.930 114 A HA -0.036 4.284 4.320 0.001 0.000 0.217 114 A C 2.374 179.923 177.584 -0.059 0.000 1.175 114 A CA 0.813 52.820 52.037 -0.049 0.000 0.627 114 A CB -0.564 18.395 19.000 -0.068 0.000 0.815 114 A HN 0.174 nan 8.150 nan 0.000 0.443 115 L N -0.346 120.843 121.223 -0.055 0.000 2.044 115 L HA -0.164 4.177 4.340 0.001 0.000 0.205 115 L C 2.256 179.088 176.870 -0.063 0.000 1.075 115 L CA 1.134 55.937 54.840 -0.063 0.000 0.747 115 L CB -0.682 41.343 42.059 -0.058 0.000 0.903 115 L HN 0.360 nan 8.230 nan 0.000 0.435 116 N N 0.242 118.911 118.700 -0.051 0.000 2.166 116 N HA -0.158 4.583 4.740 0.001 0.000 0.186 116 N C 0.885 176.362 175.510 -0.055 0.000 1.019 116 N CA 0.565 53.585 53.050 -0.051 0.000 0.856 116 N CB -0.641 37.823 38.487 -0.038 0.000 0.993 116 N HN 0.435 nan 8.380 nan 0.000 0.426 120 T N 1.399 115.900 114.554 -0.089 0.000 2.737 120 T HA 0.045 4.395 4.350 0.001 0.000 0.265 120 T C 1.114 175.758 174.700 -0.093 0.000 1.038 120 T CA 1.373 63.425 62.100 -0.080 0.000 1.144 120 T CB -0.083 68.748 68.868 -0.062 0.000 0.866 120 T HN -0.022 nan 8.240 nan 0.000 0.434 124 G N 0.716 109.472 108.800 -0.073 0.000 2.422 124 G HA2 -0.113 3.848 3.960 0.001 0.000 0.218 124 G HA3 -0.113 3.848 3.960 0.001 0.000 0.218 124 G C 0.952 175.860 174.900 0.012 0.000 1.140 124 G CA 1.257 46.339 45.100 -0.031 0.000 0.775 124 G HN 0.179 nan 8.290 nan 0.000 0.545 125 V N -4.485 115.419 119.914 -0.017 0.000 3.421 125 V HA 0.429 4.550 4.120 0.001 0.000 0.316 125 V C 0.929 177.120 176.094 0.162 0.000 1.347 125 V CA -0.803 61.532 62.300 0.058 0.000 1.183 125 V CB -1.341 30.502 31.823 0.035 0.000 1.092 125 V HN 0.349 nan 8.190 nan 0.000 0.433 126 Y N -0.192 120.071 120.300 -0.060 0.000 4.177 126 Y HA -0.267 4.284 4.550 0.001 0.000 0.227 126 Y C 1.215 177.107 175.900 -0.015 0.000 1.154 126 Y CA 0.143 58.205 58.100 -0.062 0.000 1.887 126 Y CB -1.426 36.953 38.460 -0.134 0.000 1.594 126 Y HN 0.766 nan 8.280 nan 0.000 0.668 127 A N 0.662 123.506 122.820 0.040 0.000 2.292 127 A HA 0.494 4.814 4.320 0.001 0.000 0.265 127 A C 0.612 178.209 177.584 0.022 0.000 1.133 127 A CA 0.233 52.311 52.037 0.069 0.000 0.807 127 A CB 0.210 19.195 19.000 -0.025 0.000 1.102 127 A HN 0.462 nan 8.150 nan 0.000 0.502 128 N N 0.027 118.755 118.700 0.047 0.000 2.976 128 N HA 0.310 5.051 4.740 0.001 0.000 0.255 128 N C -1.203 174.249 175.510 -0.096 0.000 1.312 128 N CA -0.335 52.712 53.050 -0.004 0.000 0.897 128 N CB 0.302 38.828 38.487 0.066 0.000 1.184 128 N HN 0.255 nan 8.380 nan 0.000 0.497 129 V N 4.622 124.456 119.914 -0.132 0.000 2.485 129 V HA 0.069 4.190 4.120 0.001 0.000 0.287 129 V C 1.444 177.375 176.094 -0.271 0.000 1.022 129 V CA -0.462 61.732 62.300 -0.176 0.000 1.067 129 V CB -0.513 31.218 31.823 -0.154 0.000 0.967 129 V HN 0.511 nan 8.190 nan 0.000 0.479 130 I N 4.384 124.738 120.570 -0.359 0.000 2.938 130 I HA 0.235 4.406 4.170 0.001 0.000 0.285 130 I C -1.563 174.349 176.117 -0.342 0.000 1.182 130 I CA -1.288 59.669 61.300 -0.572 0.000 1.388 130 I CB 0.211 37.862 38.000 -0.581 0.000 1.390 130 I HN 0.350 nan 8.210 nan 0.000 0.600 131 P HA -0.127 nan 4.420 nan 0.000 0.213 131 P C -0.158 177.074 177.300 -0.113 0.000 1.170 131 P CA 1.123 64.131 63.100 -0.154 0.000 0.893 131 P CB 0.024 31.671 31.700 -0.088 0.000 0.784 132 K N 1.098 121.441 120.400 -0.095 0.000 2.484 132 K HA -0.030 4.291 4.320 0.001 0.000 0.280 132 K C 0.238 176.787 176.600 -0.084 0.000 1.013 132 K CA 0.340 56.586 56.287 -0.068 0.000 1.029 132 K CB -0.009 32.466 32.500 -0.042 0.000 0.902 132 K HN 0.176 nan 8.250 nan 0.000 0.481 133 Q N 3.153 122.911 119.800 -0.071 0.000 2.605 133 Q HA 0.685 5.026 4.340 0.001 0.000 0.296 133 Q C -1.745 174.216 176.000 -0.065 0.000 1.056 133 Q CA -1.285 54.474 55.803 -0.074 0.000 0.778 133 Q CB 1.529 30.222 28.738 -0.074 0.000 1.497 133 Q HN 0.464 nan 8.270 nan 0.000 0.443 134 L N 0.267 121.449 121.223 -0.067 0.000 2.556 134 L HA 0.632 4.972 4.340 0.001 0.000 0.257 134 L C -1.998 174.833 176.870 -0.065 0.000 0.955 134 L CA -0.529 54.270 54.840 -0.070 0.000 0.850 134 L CB 2.734 44.745 42.059 -0.080 0.000 1.398 134 L HN 0.643 nan 8.230 nan 0.000 0.412 135 V N 4.891 124.769 119.914 -0.059 0.000 2.540 135 V HA 0.538 4.659 4.120 0.001 0.000 0.302 135 V C -0.544 175.534 176.094 -0.026 0.000 1.035 135 V CA -0.541 61.739 62.300 -0.035 0.000 0.873 135 V CB 1.789 33.605 31.823 -0.011 0.000 0.992 135 V HN 0.568 nan 8.190 nan 0.000 0.428 136 L N 4.126 125.351 121.223 0.003 0.000 2.313 136 L HA 0.635 4.975 4.340 0.001 0.000 0.283 136 L C -0.462 176.515 176.870 0.178 0.000 1.013 136 L CA -0.571 54.322 54.840 0.090 0.000 0.816 136 L CB 1.670 43.740 42.059 0.018 0.000 1.236 136 L HN 0.526 nan 8.230 nan 0.000 0.419 137 D N 3.455 124.066 120.400 0.350 0.000 2.478 137 D HA 0.283 4.924 4.640 0.001 0.000 0.263 137 D C -1.664 174.642 176.300 0.009 0.000 1.153 137 D CA -1.596 52.456 54.000 0.087 0.000 1.038 137 D CB 1.396 42.183 40.800 -0.021 0.000 1.120 137 D HN 0.210 nan 8.370 nan 0.000 0.564 138 P HA -0.105 nan 4.420 nan 0.000 0.220 138 P C 1.414 178.659 177.300 -0.092 0.000 1.148 138 P CA 0.509 63.583 63.100 -0.044 0.000 0.803 138 P CB 0.326 32.005 31.700 -0.034 0.000 0.782 139 V N -0.996 118.795 119.914 -0.205 0.000 3.241 139 V HA -0.180 3.940 4.120 0.001 0.000 0.269 139 V C 1.184 177.127 176.094 -0.252 0.000 1.151 139 V CA 1.822 63.971 62.300 -0.252 0.000 1.158 139 V CB -1.246 30.374 31.823 -0.339 0.000 0.764 139 V HN 0.256 nan 8.190 nan 0.000 0.508 140 H N -0.961 118.088 119.070 -0.036 0.000 2.586 140 H HA 0.387 4.943 4.556 0.001 0.000 0.273 140 H C -0.150 175.136 175.328 -0.070 0.000 0.997 140 H CA -0.440 55.576 56.048 -0.053 0.000 1.177 140 H CB 0.638 30.369 29.762 -0.053 0.000 1.471 140 H HN 0.261 nan 8.280 nan 0.000 0.538 141 I N 1.247 121.837 120.570 0.033 0.000 2.436 141 I HA 0.088 4.259 4.170 0.001 0.000 0.289 141 I C -0.425 175.685 176.117 -0.010 0.000 1.010 141 I CA -0.825 60.475 61.300 0.000 0.000 1.098 141 I CB 1.747 39.752 38.000 0.008 0.000 1.266 141 I HN 0.090 nan 8.210 nan 0.000 0.434 142 D N 6.458 126.847 120.400 -0.018 0.000 2.524 142 D HA 0.194 4.835 4.640 0.001 0.000 0.222 142 D C 1.159 177.460 176.300 0.002 0.000 1.142 142 D CA -0.200 53.794 54.000 -0.010 0.000 0.973 142 D CB 1.026 41.818 40.800 -0.014 0.000 1.025 142 D HN 0.238 nan 8.370 nan 0.000 0.519 143 V N 3.387 123.305 119.914 0.007 0.000 2.252 143 V HA -0.274 3.847 4.120 0.001 0.000 0.249 143 V C 2.233 178.339 176.094 0.020 0.000 1.056 143 V CA 1.774 64.085 62.300 0.018 0.000 1.022 143 V CB -0.349 31.488 31.823 0.023 0.000 0.641 143 V HN 0.554 nan 8.190 nan 0.000 0.445 144 E N 0.070 120.279 120.200 0.015 0.000 2.187 144 E HA -0.225 4.126 4.350 0.001 0.000 0.199 144 E C 1.335 177.945 176.600 0.018 0.000 1.004 144 E CA 1.352 57.762 56.400 0.015 0.000 0.813 144 E CB -0.155 29.551 29.700 0.011 0.000 0.736 144 E HN 0.612 nan 8.360 nan 0.000 0.468 145 N N -0.587 118.123 118.700 0.017 0.000 2.238 145 N HA 0.164 4.905 4.740 0.001 0.000 0.222 145 N C -0.403 175.124 175.510 0.029 0.000 1.133 145 N CA 0.540 53.602 53.050 0.021 0.000 0.854 145 N CB 1.276 39.773 38.487 0.016 0.000 1.041 145 N HN 0.015 nan 8.380 nan 0.000 0.510 146 A N 0.766 123.605 122.820 0.030 0.000 2.462 146 A HA -0.190 4.130 4.320 0.001 0.000 0.294 146 A C 0.545 178.160 177.584 0.051 0.000 1.461 146 A CA 1.692 53.753 52.037 0.040 0.000 0.765 146 A CB -1.789 17.238 19.000 0.045 0.000 1.071 146 A HN 0.384 nan 8.150 nan 0.000 0.401 147 T N -2.466 112.107 114.554 0.032 0.000 2.658 147 T HA 0.572 4.923 4.350 0.001 0.000 0.305 147 T C -0.170 174.490 174.700 -0.067 0.000 1.551 147 T CA 0.363 62.479 62.100 0.027 0.000 0.985 147 T CB 0.856 69.759 68.868 0.058 0.000 1.731 147 T HN 1.805 nan 8.240 nan 0.000 0.486 148 V N 0.856 120.633 119.914 -0.228 0.000 2.837 148 V HA 0.982 5.103 4.120 0.001 0.000 0.310 148 V C 0.649 176.628 176.094 -0.191 0.000 1.059 148 V CA -0.340 61.801 62.300 -0.265 0.000 1.004 148 V CB 0.592 32.120 31.823 -0.491 0.000 1.045 148 V HN 1.235 nan 8.190 nan 0.000 0.465 149 A N 1.807 124.566 122.820 -0.100 0.000 2.346 149 A HA 0.394 4.715 4.320 0.001 0.000 0.252 149 A C 1.121 178.669 177.584 -0.059 0.000 1.089 149 A CA -0.128 51.880 52.037 -0.047 0.000 0.797 149 A CB 0.041 19.046 19.000 0.008 0.000 1.047 149 A HN 0.983 nan 8.150 nan 0.000 0.494 150 E N 0.865 121.050 120.200 -0.025 0.000 2.106 150 E HA -0.190 4.160 4.350 0.001 0.000 0.192 150 E C 1.696 178.295 176.600 -0.001 0.000 0.984 150 E CA 1.466 57.857 56.400 -0.014 0.000 0.806 150 E CB -0.453 29.248 29.700 0.001 0.000 0.750 150 E HN 0.909 nan 8.360 nan 0.000 0.458 151 N N 0.578 119.294 118.700 0.026 0.000 2.348 151 N HA -0.177 4.563 4.740 0.001 0.000 0.185 151 N C 1.723 177.247 175.510 0.023 0.000 1.019 151 N CA 0.798 53.878 53.050 0.051 0.000 0.880 151 N CB -0.080 38.471 38.487 0.107 0.000 0.965 151 N HN 0.063 nan 8.380 nan 0.000 0.437 152 I N 0.622 121.180 120.570 -0.020 0.000 4.070 152 I HA 0.079 4.250 4.170 0.001 0.000 0.328 152 I C 1.731 177.793 176.117 -0.092 0.000 1.298 152 I CA -0.146 61.075 61.300 -0.131 0.000 1.173 152 I CB 0.094 37.945 38.000 -0.248 0.000 1.051 152 I HN -0.059 nan 8.210 nan 0.000 0.409 153 K N 0.406 120.771 120.400 -0.058 0.000 2.044 153 K HA -0.276 4.044 4.320 0.001 0.000 0.210 153 K C 1.917 178.550 176.600 0.054 0.000 1.049 153 K CA 1.941 58.233 56.287 0.009 0.000 0.927 153 K CB -0.219 32.304 32.500 0.039 0.000 0.713 153 K HN 0.228 nan 8.250 nan 0.000 0.443 154 E N 1.219 121.436 120.200 0.028 0.000 2.118 154 E HA -0.154 4.196 4.350 0.001 0.000 0.195 154 E C 1.824 178.436 176.600 0.021 0.000 0.992 154 E CA 1.832 58.252 56.400 0.032 0.000 0.804 154 E CB -0.122 29.589 29.700 0.018 0.000 0.741 154 E HN 0.124 nan 8.360 nan 0.000 0.458 155 S N -0.093 115.600 115.700 -0.012 0.000 2.356 155 S HA -0.104 4.367 4.470 0.001 0.000 0.223 155 S C 1.969 176.560 174.600 -0.015 0.000 1.032 155 S CA 1.314 59.495 58.200 -0.032 0.000 1.005 155 S CB -0.344 62.805 63.200 -0.085 0.000 0.867 155 S HN 0.327 nan 8.310 nan 0.000 0.449 156 I N 1.339 121.912 120.570 0.006 0.000 2.361 156 I HA -0.194 3.976 4.170 0.001 0.000 0.251 156 I C 2.547 178.695 176.117 0.051 0.000 1.133 156 I CA 1.081 62.403 61.300 0.036 0.000 1.413 156 I CB -0.281 37.797 38.000 0.129 0.000 1.073 156 I HN 0.260 nan 8.210 nan 0.000 0.424 157 K N 1.319 121.780 120.400 0.102 0.000 2.002 157 K HA -0.220 4.101 4.320 0.001 0.000 0.209 157 K C 1.959 178.597 176.600 0.062 0.000 1.048 157 K CA 1.704 58.071 56.287 0.133 0.000 0.930 157 K CB -0.022 32.555 32.500 0.129 0.000 0.714 157 K HN 0.285 nan 8.250 nan 0.000 0.438 158 E N 0.569 120.791 120.200 0.037 0.000 2.110 158 E HA -0.207 4.143 4.350 0.001 0.000 0.193 158 E C 1.957 178.559 176.600 0.003 0.000 0.988 158 E CA 0.952 57.365 56.400 0.022 0.000 0.804 158 E CB -0.033 29.675 29.700 0.014 0.000 0.745 158 E HN 0.172 nan 8.360 nan 0.000 0.458 159 L N 0.271 121.482 121.223 -0.021 0.000 1.961 159 L HA -0.174 4.167 4.340 0.001 0.000 0.210 159 L C 2.203 179.032 176.870 -0.068 0.000 1.072 159 L CA 1.455 56.266 54.840 -0.048 0.000 0.749 159 L CB -0.441 41.578 42.059 -0.067 0.000 0.889 159 L HN -0.037 nan 8.230 nan 0.000 0.432 160 V N -0.479 119.358 119.914 -0.128 0.000 2.568 160 V HA -0.286 3.835 4.120 0.001 0.000 0.253 160 V C 2.437 178.478 176.094 -0.088 0.000 1.072 160 V CA 1.918 64.090 62.300 -0.213 0.000 1.084 160 V CB -0.844 30.635 31.823 -0.573 0.000 0.676 160 V HN 0.509 nan 8.190 nan 0.000 0.469 161 E N -0.304 119.888 120.200 -0.014 0.000 2.158 161 E HA -0.189 4.162 4.350 0.001 0.000 0.191 161 E C 2.294 178.928 176.600 0.058 0.000 0.982 161 E CA 0.898 57.320 56.400 0.036 0.000 0.823 161 E CB 0.032 29.762 29.700 0.051 0.000 0.766 161 E HN 0.706 nan 8.360 nan 0.000 0.468 162 E N 0.358 120.599 120.200 0.068 0.000 2.158 162 E HA -0.157 4.193 4.350 0.001 0.000 0.191 162 E C 2.006 178.744 176.600 0.230 0.000 0.982 162 E CA 0.217 56.714 56.400 0.161 0.000 0.823 162 E CB 0.166 29.947 29.700 0.134 0.000 0.766 162 E HN 0.088 nan 8.360 nan 0.000 0.468 163 L N 0.947 122.222 121.223 0.086 0.000 1.976 163 L HA -0.059 4.282 4.340 0.001 0.000 0.209 163 L C 1.140 178.080 176.870 0.118 0.000 1.071 163 L CA 1.326 56.206 54.840 0.067 0.000 0.746 163 L CB -0.721 41.323 42.059 -0.025 0.000 0.890 163 L HN -0.072 nan 8.230 nan 0.000 0.432 167 A N 0.299 123.229 122.820 0.184 0.000 2.024 167 A HA -0.164 4.156 4.320 0.001 0.000 0.220 167 A C 1.967 179.585 177.584 0.056 0.000 1.164 167 A CA 2.123 54.222 52.037 0.104 0.000 0.643 167 A CB -0.490 18.558 19.000 0.080 0.000 0.806 167 A HN 0.429 nan 8.150 nan 0.000 0.451 168 K N -0.949 119.470 120.400 0.032 0.000 2.078 168 K HA 0.177 4.497 4.320 0.001 0.000 0.203 168 K C 2.308 178.898 176.600 -0.017 0.000 1.043 168 K CA 0.734 57.024 56.287 0.005 0.000 0.960 168 K CB -0.238 32.260 32.500 -0.004 0.000 0.761 168 K HN 0.359 nan 8.250 nan 0.000 0.448 169 A N 1.495 124.285 122.820 -0.051 0.000 2.084 169 A HA -0.148 4.172 4.320 0.001 0.000 0.221 169 A C 2.226 179.781 177.584 -0.049 0.000 1.161 169 A CA 1.938 53.928 52.037 -0.078 0.000 0.653 169 A CB -1.286 17.617 19.000 -0.161 0.000 0.802 169 A HN 0.461 nan 8.150 nan 0.000 0.457 170 G N 1.064 109.854 108.800 -0.017 0.000 2.556 170 G HA2 -0.328 3.633 3.960 0.001 0.000 0.220 170 G HA3 -0.328 3.633 3.960 0.001 0.000 0.220 170 G C 0.899 175.788 174.900 -0.019 0.000 1.156 170 G CA 1.052 46.147 45.100 -0.009 0.000 0.766 170 G HN 0.840 nan 8.290 nan 0.000 0.583 171 N N 0.000 118.694 118.700 -0.010 0.000 1.763 171 N HA 0.000 4.741 4.740 0.001 0.000 0.220 171 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 171 N CB 0.000 38.488 38.487 0.001 0.000 1.341 171 N HN 0.000 nan 8.380 nan 0.000 0.667