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 2pi2_1_A DATA FIRST_RESID 41 DATA SEQUENCE ARAQHIVPCT ISQLLSATLV DEVFRIGNVE ISQVTIVGII RHAEKAPTNI DATA SEQUENCE VYKIDDMTAA PMDVRQWVDX XXXXXXNTVV PPETYVKVAG HLRSFQNKKS DATA SEQUENCE LVAFKIMPLE DMNEFTTHIL EVINAHMVLS KANSQP 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.573 177.584 -0.019 0.000 1.274 41 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 41 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 42 R N 1.322 121.805 120.500 -0.028 0.000 2.725 42 R HA 0.583 4.921 4.340 -0.002 0.000 0.254 42 R C -0.717 175.542 176.300 -0.068 0.000 1.076 42 R CA -0.023 56.055 56.100 -0.037 0.000 0.940 42 R CB 1.449 31.732 30.300 -0.029 0.000 1.260 42 R HN 1.932 nan 8.270 nan 0.000 0.466 43 A N 2.559 125.321 122.820 -0.097 0.000 2.440 43 A HA 0.265 4.584 4.320 -0.002 0.000 0.251 43 A C -0.477 176.913 177.584 -0.323 0.000 1.089 43 A CA 0.143 52.057 52.037 -0.206 0.000 0.779 43 A CB 0.833 19.700 19.000 -0.221 0.000 1.022 43 A HN 0.470 nan 8.150 nan 0.000 0.492 44 Q N 1.804 121.395 119.800 -0.349 0.000 2.394 44 Q HA 0.283 4.622 4.340 -0.002 0.000 0.261 44 Q C -1.017 174.843 176.000 -0.234 0.000 1.023 44 Q CA -0.182 55.463 55.803 -0.262 0.000 0.720 44 Q CB 0.384 29.066 28.738 -0.093 0.000 1.241 44 Q HN 0.843 nan 8.270 nan 0.000 0.483 45 H N 2.833 121.916 119.070 0.022 0.000 2.505 45 H HA 0.347 4.905 4.556 0.003 0.000 0.351 45 H C 0.068 175.420 175.328 0.039 0.000 1.151 45 H CA -0.391 55.669 56.048 0.020 0.000 1.339 45 H CB 1.141 30.902 29.762 -0.003 0.000 1.483 45 H HN 0.522 nan 8.280 nan 0.000 0.558 46 I N 2.782 123.462 120.570 0.184 0.000 2.281 46 I HA 0.027 4.195 4.170 -0.002 0.000 0.293 46 I C -0.011 176.171 176.117 0.108 0.000 1.085 46 I CA -0.358 61.030 61.300 0.147 0.000 1.257 46 I CB 0.381 38.480 38.000 0.165 0.000 1.430 46 I HN 0.048 nan 8.210 nan 0.000 0.489 47 V N 9.274 129.241 119.914 0.088 0.000 2.432 47 V HA 0.227 4.346 4.120 -0.002 0.000 0.271 47 V C -1.888 174.244 176.094 0.062 0.000 1.046 47 V CA -1.619 60.699 62.300 0.030 0.000 0.945 47 V CB 0.906 32.713 31.823 -0.025 0.000 0.992 47 V HN 0.541 nan 8.190 nan 0.000 0.471 48 P HA 0.305 nan 4.420 nan 0.000 0.276 48 P C -0.709 176.658 177.300 0.110 0.000 1.235 48 P CA -0.119 63.011 63.100 0.050 0.000 0.772 48 P CB 0.931 32.530 31.700 -0.169 0.000 0.871 49 C N 1.813 121.211 119.300 0.164 0.000 3.154 49 C HA 0.682 5.140 4.460 -0.002 0.000 0.312 49 C C 0.603 175.665 174.990 0.120 0.000 1.349 49 C CA -0.153 58.952 59.018 0.145 0.000 1.518 49 C CB 2.203 30.028 27.740 0.141 0.000 1.934 49 C HN 0.663 nan 8.230 nan 0.000 0.462 50 T N -1.311 113.251 114.554 0.013 0.000 2.927 50 T HA 0.531 4.879 4.350 -0.002 0.000 0.281 50 T C 1.022 175.724 174.700 0.004 0.000 0.998 50 T CA -0.496 61.621 62.100 0.029 0.000 1.019 50 T CB 0.548 69.405 68.868 -0.019 0.000 1.061 50 T HN 0.482 nan 8.240 nan 0.000 0.518 51 I N 1.258 121.831 120.570 0.005 0.000 2.286 51 I HA -0.204 3.964 4.170 -0.002 0.000 0.248 51 I C 2.921 179.017 176.117 -0.036 0.000 1.115 51 I CA 1.668 62.957 61.300 -0.019 0.000 1.392 51 I CB -0.448 37.542 38.000 -0.017 0.000 1.065 51 I HN 0.890 nan 8.210 nan 0.000 0.418 52 S N 0.332 116.013 115.700 -0.033 0.000 2.383 52 S HA -0.280 4.189 4.470 -0.002 0.000 0.229 52 S C 1.897 176.464 174.600 -0.055 0.000 1.030 52 S CA 1.153 59.329 58.200 -0.040 0.000 1.002 52 S CB -0.583 62.596 63.200 -0.036 0.000 0.829 52 S HN 0.517 nan 8.310 nan 0.000 0.467 53 Q N 0.950 120.708 119.800 -0.070 0.000 2.079 53 Q HA 0.085 4.423 4.340 -0.002 0.000 0.200 53 Q C 2.338 178.302 176.000 -0.060 0.000 0.974 53 Q CA 1.505 57.262 55.803 -0.077 0.000 0.840 53 Q CB -0.476 28.183 28.738 -0.132 0.000 0.898 53 Q HN 0.561 nan 8.270 nan 0.000 0.430 54 L N 0.205 121.387 121.223 -0.068 0.000 2.083 54 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 54 L C 2.247 179.023 176.870 -0.158 0.000 1.083 54 L CA 0.945 55.715 54.840 -0.117 0.000 0.752 54 L CB -0.445 41.551 42.059 -0.106 0.000 0.899 54 L HN 0.268 nan 8.230 nan 0.000 0.433 55 L N -0.964 120.196 121.223 -0.106 0.000 2.156 55 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 55 L C 2.443 179.268 176.870 -0.075 0.000 1.095 55 L CA 0.819 55.603 54.840 -0.094 0.000 0.770 55 L CB -0.292 41.730 42.059 -0.061 0.000 0.914 55 L HN 0.173 nan 8.230 nan 0.000 0.439 56 S N -0.258 115.407 115.700 -0.058 0.000 2.527 56 S HA 0.183 4.651 4.470 -0.002 0.000 0.222 56 S C 1.050 175.643 174.600 -0.011 0.000 0.985 56 S CA 0.119 58.302 58.200 -0.029 0.000 0.921 56 S CB -0.121 63.065 63.200 -0.023 0.000 0.772 56 S HN 0.351 nan 8.310 nan 0.000 0.529 57 A N 2.724 125.520 122.820 -0.040 0.000 2.540 57 A HA 0.419 4.737 4.320 -0.002 0.000 0.239 57 A C 0.740 178.396 177.584 0.119 0.000 1.061 57 A CA 0.038 52.086 52.037 0.017 0.000 0.758 57 A CB -0.052 18.898 19.000 -0.082 0.000 0.991 57 A HN 0.370 nan 8.150 nan 0.000 0.502 58 T N 0.400 115.082 114.554 0.213 0.000 2.887 58 T HA 0.537 4.886 4.350 -0.002 0.000 0.288 58 T C -0.406 174.457 174.700 0.272 0.000 1.021 58 T CA -0.771 61.474 62.100 0.242 0.000 1.000 58 T CB 1.088 70.030 68.868 0.122 0.000 1.034 58 T HN 0.617 nan 8.240 nan 0.000 0.467 59 L N 3.225 124.544 121.223 0.160 0.000 2.369 59 L HA 0.519 4.858 4.340 -0.002 0.000 0.279 59 L C -0.847 175.998 176.870 -0.041 0.000 1.108 59 L CA 0.162 54.938 54.840 -0.106 0.000 0.852 59 L CB 0.168 42.077 42.059 -0.251 0.000 1.169 59 L HN 0.653 nan 8.230 nan 0.000 0.452 60 V N 4.597 124.487 119.914 -0.039 0.000 2.483 60 V HA 0.338 4.456 4.120 -0.002 0.000 0.297 60 V C -0.499 175.575 176.094 -0.034 0.000 1.027 60 V CA -0.900 61.391 62.300 -0.016 0.000 0.855 60 V CB 1.425 33.257 31.823 0.015 0.000 0.995 60 V HN 0.789 nan 8.190 nan 0.000 0.424 61 D N 4.113 124.493 120.400 -0.033 0.000 2.686 61 D HA -0.174 4.465 4.640 -0.002 0.000 0.235 61 D C 0.870 177.137 176.300 -0.055 0.000 1.160 61 D CA 1.214 55.193 54.000 -0.034 0.000 0.645 61 D CB -0.463 40.326 40.800 -0.019 0.000 1.039 61 D HN 0.930 nan 8.370 nan 0.000 0.423 62 E N -3.931 116.216 120.200 -0.088 0.000 3.673 62 E HA -0.224 4.125 4.350 -0.002 0.000 0.309 62 E C 0.015 176.510 176.600 -0.176 0.000 0.819 62 E CA 0.927 57.251 56.400 -0.127 0.000 1.111 62 E CB -1.570 28.081 29.700 -0.081 0.000 1.561 62 E HN 0.435 nan 8.360 nan 0.000 0.450 63 V N 0.842 120.660 119.914 -0.160 0.000 2.656 63 V HA 0.474 4.593 4.120 -0.002 0.000 0.307 63 V C 0.384 176.402 176.094 -0.127 0.000 1.051 63 V CA -0.764 61.455 62.300 -0.136 0.000 0.893 63 V CB 1.489 33.294 31.823 -0.031 0.000 0.999 63 V HN 0.080 nan 8.190 nan 0.000 0.426 64 F N 3.536 123.501 119.950 0.024 0.000 2.518 64 F HA 0.459 4.984 4.527 -0.004 0.000 0.359 64 F C 0.777 176.596 175.800 0.033 0.000 1.118 64 F CA 0.263 58.277 58.000 0.024 0.000 1.287 64 F CB 0.529 39.543 39.000 0.023 0.000 1.132 64 F HN 0.284 nan 8.300 nan 0.000 0.587 65 R N 3.353 124.011 120.500 0.264 0.000 2.574 65 R HA 0.563 4.902 4.340 -0.002 0.000 0.288 65 R C -1.913 174.472 176.300 0.141 0.000 1.004 65 R CA -1.064 55.132 56.100 0.159 0.000 0.895 65 R CB 1.875 32.239 30.300 0.106 0.000 1.191 65 R HN 0.657 nan 8.270 nan 0.000 0.444 66 I N 4.228 124.874 120.570 0.127 0.000 2.389 66 I HA 0.502 4.670 4.170 -0.002 0.000 0.288 66 I C 0.542 176.723 176.117 0.107 0.000 0.999 66 I CA 0.800 62.163 61.300 0.106 0.000 1.129 66 I CB 1.508 39.568 38.000 0.099 0.000 1.288 66 I HN 0.916 nan 8.210 nan 0.000 0.444 67 G N 6.570 115.414 108.800 0.073 0.000 2.583 67 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.292 67 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.292 67 G C 0.430 175.368 174.900 0.062 0.000 1.203 67 G CA 0.606 45.744 45.100 0.063 0.000 0.987 67 G HN 1.129 nan 8.290 nan 0.000 0.554 68 N N 0.374 119.108 118.700 0.058 0.000 2.251 68 N HA 0.250 4.988 4.740 -0.002 0.000 0.217 68 N C 0.231 175.770 175.510 0.049 0.000 1.124 68 N CA 0.656 53.734 53.050 0.047 0.000 0.843 68 N CB 0.578 39.085 38.487 0.034 0.000 1.024 68 N HN 0.609 nan 8.380 nan 0.000 0.501 69 V N 1.046 120.998 119.914 0.064 0.000 2.383 69 V HA 0.196 4.314 4.120 -0.002 0.000 0.275 69 V C 0.335 176.468 176.094 0.066 0.000 1.036 69 V CA -0.754 61.572 62.300 0.043 0.000 0.889 69 V CB 1.053 32.879 31.823 0.005 0.000 0.985 69 V HN 0.148 nan 8.190 nan 0.000 0.459 70 E N 4.856 125.091 120.200 0.059 0.000 2.289 70 E HA 0.508 4.856 4.350 -0.002 0.000 0.278 70 E C -0.431 176.224 176.600 0.092 0.000 1.032 70 E CA -0.178 56.271 56.400 0.081 0.000 0.854 70 E CB 1.195 30.934 29.700 0.065 0.000 1.046 70 E HN 0.714 nan 8.360 nan 0.000 0.409 71 I N -0.407 120.243 120.570 0.134 0.000 2.582 71 I HA 0.493 4.661 4.170 -0.002 0.000 0.292 71 I C 0.116 176.347 176.117 0.190 0.000 1.066 71 I CA -0.457 60.928 61.300 0.141 0.000 1.053 71 I CB 2.153 40.233 38.000 0.132 0.000 1.241 71 I HN 0.421 nan 8.210 nan 0.000 0.421 72 S N 3.495 119.299 115.700 0.173 0.000 3.472 72 S HA 0.254 4.722 4.470 -0.002 0.000 0.247 72 S C 0.337 175.065 174.600 0.214 0.000 1.084 72 S CA 0.090 58.422 58.200 0.219 0.000 0.795 72 S CB 0.240 63.556 63.200 0.193 0.000 0.892 72 S HN 0.792 nan 8.310 nan 0.000 0.513 73 Q N 1.839 121.742 119.800 0.173 0.000 2.256 73 Q HA 0.577 4.915 4.340 -0.002 0.000 0.254 73 Q C -0.860 175.208 176.000 0.113 0.000 0.916 73 Q CA -0.487 55.397 55.803 0.134 0.000 0.932 73 Q CB 1.976 30.803 28.738 0.148 0.000 1.207 73 Q HN 0.489 nan 8.270 nan 0.000 0.426 74 V N -1.119 118.836 119.914 0.068 0.000 3.159 74 V HA 0.820 4.939 4.120 -0.002 0.000 0.308 74 V C -0.555 175.545 176.094 0.010 0.000 1.190 74 V CA -0.928 61.406 62.300 0.057 0.000 1.037 74 V CB 2.010 33.867 31.823 0.056 0.000 1.060 74 V HN 0.823 nan 8.190 nan 0.000 0.437 75 T N 0.877 115.470 114.554 0.066 0.000 2.863 75 T HA 0.867 5.215 4.350 -0.002 0.000 0.285 75 T C -0.422 174.366 174.700 0.147 0.000 1.009 75 T CA -0.461 61.676 62.100 0.061 0.000 0.989 75 T CB 1.595 70.535 68.868 0.120 0.000 1.004 75 T HN 1.641 nan 8.240 nan 0.000 0.455 76 I N -0.920 119.639 120.570 -0.018 0.000 2.934 76 I HA 0.902 5.071 4.170 -0.002 0.000 0.306 76 I C -1.536 174.375 176.117 -0.343 0.000 1.110 76 I CA -1.625 59.622 61.300 -0.088 0.000 1.019 76 I CB 2.377 40.361 38.000 -0.027 0.000 1.227 76 I HN 0.433 nan 8.210 nan 0.000 0.434 77 V N 2.837 122.496 119.914 -0.426 0.000 2.531 77 V HA 0.940 5.059 4.120 -0.002 0.000 0.301 77 V C 0.293 176.408 176.094 0.035 0.000 1.034 77 V CA 0.077 62.242 62.300 -0.225 0.000 0.865 77 V CB 1.148 32.806 31.823 -0.276 0.000 0.995 77 V HN 1.168 nan 8.190 nan 0.000 0.424 78 G N 3.380 112.197 108.800 0.029 0.000 2.606 78 G HA2 0.649 4.608 3.960 -0.002 0.000 0.300 78 G HA3 0.649 4.608 3.960 -0.002 0.000 0.300 78 G C -1.948 172.712 174.900 -0.400 0.000 1.360 78 G CA -0.639 44.415 45.100 -0.076 0.000 0.783 78 G HN 0.728 nan 8.290 nan 0.000 0.484 79 I N 0.106 120.324 120.570 -0.587 0.000 2.412 79 I HA 0.589 4.757 4.170 -0.002 0.000 0.296 79 I C -0.244 175.675 176.117 -0.331 0.000 0.987 79 I CA -1.196 59.697 61.300 -0.679 0.000 1.180 79 I CB 1.180 38.620 38.000 -0.933 0.000 1.340 79 I HN 0.389 nan 8.210 nan 0.000 0.455 80 I N 8.308 128.720 120.570 -0.264 0.000 2.587 80 I HA 0.119 4.287 4.170 -0.002 0.000 0.284 80 I C 0.960 177.029 176.117 -0.080 0.000 1.134 80 I CA -0.007 61.210 61.300 -0.139 0.000 1.410 80 I CB 0.235 38.156 38.000 -0.132 0.000 1.392 80 I HN 0.641 nan 8.210 nan 0.000 0.545 81 R N 3.819 124.310 120.500 -0.016 0.000 2.206 81 R HA 0.230 4.569 4.340 -0.002 0.000 0.198 81 R C 0.326 176.694 176.300 0.112 0.000 0.986 81 R CA 0.514 56.624 56.100 0.017 0.000 1.029 81 R CB 0.044 30.349 30.300 0.010 0.000 0.966 81 R HN 0.614 nan 8.270 nan 0.000 0.487 82 H N -1.214 117.867 119.070 0.019 0.000 3.079 82 H HA 0.524 5.079 4.556 -0.003 0.000 0.356 82 H C -1.841 173.526 175.328 0.065 0.000 1.221 82 H CA -0.503 55.559 56.048 0.023 0.000 1.185 82 H CB 2.395 32.156 29.762 -0.003 0.000 1.882 82 H HN 0.034 nan 8.280 nan 0.000 0.543 83 A N 3.207 125.797 122.820 -0.383 0.000 2.359 83 A HA 0.405 4.724 4.320 -0.002 0.000 0.303 83 A C -1.032 176.320 177.584 -0.386 0.000 1.066 83 A CA -0.651 51.213 52.037 -0.288 0.000 0.730 83 A CB 1.634 20.537 19.000 -0.161 0.000 1.211 83 A HN 0.549 nan 8.150 nan 0.000 0.439 84 E N 1.612 121.668 120.200 -0.240 0.000 2.101 84 E HA 0.443 4.791 4.350 -0.002 0.000 0.260 84 E C -0.651 175.849 176.600 -0.167 0.000 0.897 84 E CA -0.383 55.948 56.400 -0.115 0.000 0.744 84 E CB 0.769 30.485 29.700 0.028 0.000 1.140 84 E HN 0.436 nan 8.360 nan 0.000 0.419 85 K N 2.634 122.950 120.400 -0.140 0.000 2.276 85 K HA 0.699 5.018 4.320 -0.002 0.000 0.285 85 K C -1.115 175.443 176.600 -0.070 0.000 1.062 85 K CA -0.282 55.933 56.287 -0.119 0.000 0.918 85 K CB 0.986 33.428 32.500 -0.097 0.000 1.055 85 K HN 0.450 nan 8.250 nan 0.000 0.477 86 A N 5.083 127.866 122.820 -0.061 0.000 2.435 86 A HA 0.625 4.943 4.320 -0.002 0.000 0.296 86 A C -2.073 175.508 177.584 -0.005 0.000 1.147 86 A CA -1.369 50.651 52.037 -0.027 0.000 0.775 86 A CB 1.009 19.994 19.000 -0.025 0.000 1.340 86 A HN 0.688 nan 8.150 nan 0.000 0.427 87 P HA -0.064 nan 4.420 nan 0.000 0.220 87 P C 1.127 178.463 177.300 0.060 0.000 1.152 87 P CA 1.947 65.065 63.100 0.029 0.000 0.812 87 P CB 0.234 31.951 31.700 0.028 0.000 0.792 88 T N -1.112 113.494 114.554 0.087 0.000 3.037 88 T HA 0.073 4.422 4.350 -0.002 0.000 0.251 88 T C 0.583 175.418 174.700 0.225 0.000 1.079 88 T CA -0.068 62.136 62.100 0.172 0.000 1.067 88 T CB -0.396 68.603 68.868 0.217 0.000 0.948 88 T HN 0.242 nan 8.240 nan 0.000 0.496 89 N N 0.158 118.905 118.700 0.079 0.000 2.710 89 N HA 0.303 5.042 4.740 -0.002 0.000 0.257 89 N C -1.723 173.726 175.510 -0.102 0.000 1.327 89 N CA -0.747 52.285 53.050 -0.029 0.000 0.861 89 N CB 1.042 39.400 38.487 -0.215 0.000 1.532 89 N HN 0.160 nan 8.380 nan 0.000 0.499 90 I N 0.588 121.058 120.570 -0.166 0.000 2.404 90 I HA 0.385 4.554 4.170 -0.002 0.000 0.293 90 I C -0.401 175.496 176.117 -0.365 0.000 0.992 90 I CA -1.130 59.984 61.300 -0.311 0.000 1.149 90 I CB 2.077 39.804 38.000 -0.455 0.000 1.315 90 I HN 0.217 nan 8.210 nan 0.000 0.446 91 V N 6.762 126.465 119.914 -0.350 0.000 2.357 91 V HA 0.337 4.456 4.120 -0.002 0.000 0.284 91 V C -0.799 175.146 176.094 -0.248 0.000 1.018 91 V CA -0.569 61.592 62.300 -0.232 0.000 0.841 91 V CB 0.837 32.591 31.823 -0.115 0.000 0.991 91 V HN 0.399 nan 8.190 nan 0.000 0.437 92 Y N 3.418 123.703 120.300 -0.025 0.000 2.361 92 Y HA 0.481 5.030 4.550 -0.000 0.000 0.332 92 Y C 0.724 176.622 175.900 -0.003 0.000 1.101 92 Y CA -0.896 57.197 58.100 -0.012 0.000 1.137 92 Y CB 1.235 39.669 38.460 -0.043 0.000 1.207 92 Y HN 0.340 nan 8.280 nan 0.000 0.463 93 K N 4.550 125.063 120.400 0.189 0.000 2.267 93 K HA 0.404 4.723 4.320 -0.002 0.000 0.282 93 K C -0.873 175.759 176.600 0.054 0.000 1.078 93 K CA -0.042 56.301 56.287 0.093 0.000 0.903 93 K CB 0.729 33.272 32.500 0.073 0.000 1.111 93 K HN 0.654 nan 8.250 nan 0.000 0.475 94 I N 1.995 122.570 120.570 0.008 0.000 2.404 94 I HA 0.140 4.309 4.170 -0.002 0.000 0.293 94 I C -0.229 175.851 176.117 -0.061 0.000 0.992 94 I CA -0.728 60.541 61.300 -0.052 0.000 1.149 94 I CB 1.774 39.730 38.000 -0.073 0.000 1.315 94 I HN 0.398 nan 8.210 nan 0.000 0.446 95 D N 4.853 125.195 120.400 -0.097 0.000 2.492 95 D HA 0.224 4.863 4.640 -0.002 0.000 0.248 95 D C -0.350 175.908 176.300 -0.069 0.000 1.101 95 D CA -0.462 53.492 54.000 -0.076 0.000 0.840 95 D CB 1.410 42.160 40.800 -0.084 0.000 1.209 95 D HN 0.565 nan 8.370 nan 0.000 0.524 96 D N 3.852 124.248 120.400 -0.006 0.000 2.501 96 D HA 0.064 4.703 4.640 -0.002 0.000 0.224 96 D C 0.828 177.181 176.300 0.088 0.000 1.202 96 D CA -0.196 53.844 54.000 0.068 0.000 0.829 96 D CB 0.084 40.939 40.800 0.092 0.000 1.023 96 D HN 0.319 nan 8.370 nan 0.000 0.499 97 M N -0.528 119.099 119.600 0.046 0.000 2.912 97 M HA -0.240 4.239 4.480 -0.002 0.000 0.183 97 M C 1.487 177.806 176.300 0.032 0.000 0.641 97 M CA 1.883 57.210 55.300 0.045 0.000 0.699 97 M CB -2.684 29.964 32.600 0.081 0.000 2.519 97 M HN 0.397 nan 8.290 nan 0.000 0.278 98 T N -1.527 113.045 114.554 0.030 0.000 3.023 98 T HA 0.561 4.909 4.350 -0.002 0.000 0.266 98 T C 0.776 175.476 174.700 -0.000 0.000 1.093 98 T CA 1.265 63.373 62.100 0.014 0.000 1.129 98 T CB 0.265 69.139 68.868 0.010 0.000 0.899 98 T HN 0.999 nan 8.240 nan 0.000 0.491 99 A N 0.386 123.204 122.820 -0.003 0.000 2.594 99 A HA 0.839 5.158 4.320 -0.002 0.000 0.307 99 A C -0.415 177.161 177.584 -0.013 0.000 1.203 99 A CA -0.660 51.371 52.037 -0.011 0.000 0.644 99 A CB 0.216 19.205 19.000 -0.018 0.000 1.349 99 A HN 0.764 nan 8.150 nan 0.000 0.510 100 A N 0.366 123.176 122.820 -0.017 0.000 2.448 100 A HA 0.570 4.889 4.320 -0.002 0.000 0.239 100 A C -2.332 175.239 177.584 -0.023 0.000 1.080 100 A CA -0.603 51.422 52.037 -0.020 0.000 0.779 100 A CB -1.047 17.940 19.000 -0.022 0.000 1.026 100 A HN 0.467 nan 8.150 nan 0.000 0.499 101 P HA 0.135 nan 4.420 nan 0.000 0.267 101 P C -0.287 176.999 177.300 -0.024 0.000 1.200 101 P CA 0.271 63.355 63.100 -0.026 0.000 0.772 101 P CB 0.352 32.038 31.700 -0.023 0.000 0.855 102 M N 2.281 121.866 119.600 -0.024 0.000 2.363 102 M HA 0.237 4.715 4.480 -0.002 0.000 0.343 102 M C -0.588 175.706 176.300 -0.010 0.000 1.165 102 M CA -0.662 54.623 55.300 -0.025 0.000 1.046 102 M CB 0.900 33.479 32.600 -0.035 0.000 1.648 102 M HN 0.174 nan 8.290 nan 0.000 0.452 103 D N 3.366 123.761 120.400 -0.009 0.000 2.417 103 D HA 0.236 4.875 4.640 -0.002 0.000 0.250 103 D C -0.958 175.346 176.300 0.007 0.000 1.166 103 D CA 0.303 54.306 54.000 0.005 0.000 0.881 103 D CB 0.835 41.634 40.800 -0.002 0.000 1.164 103 D HN 0.284 nan 8.370 nan 0.000 0.467 104 V N 3.952 123.888 119.914 0.036 0.000 2.483 104 V HA 0.305 4.423 4.120 -0.002 0.000 0.297 104 V C 0.270 176.389 176.094 0.041 0.000 1.027 104 V CA -0.858 61.465 62.300 0.039 0.000 0.855 104 V CB 1.962 33.815 31.823 0.051 0.000 0.995 104 V HN 0.351 nan 8.190 nan 0.000 0.424 105 R N 4.063 124.544 120.500 -0.032 0.000 2.294 105 R HA 0.524 4.863 4.340 -0.002 0.000 0.319 105 R C -0.757 175.439 176.300 -0.173 0.000 0.984 105 R CA -0.397 55.619 56.100 -0.141 0.000 0.861 105 R CB 1.458 31.622 30.300 -0.228 0.000 1.104 105 R HN 0.814 nan 8.270 nan 0.000 0.451 106 Q N 4.208 123.913 119.800 -0.158 0.000 2.340 106 Q HA 0.194 4.533 4.340 -0.002 0.000 0.268 106 Q C -1.366 174.571 176.000 -0.104 0.000 1.031 106 Q CA -0.744 55.012 55.803 -0.079 0.000 0.804 106 Q CB 1.343 30.146 28.738 0.109 0.000 1.286 106 Q HN 0.587 nan 8.270 nan 0.000 0.448 107 W N 3.089 124.442 121.300 0.088 0.000 2.303 107 W HA 0.297 4.954 4.660 -0.005 0.000 0.318 107 W C -0.090 176.461 176.519 0.055 0.000 1.362 107 W CA -0.581 56.804 57.345 0.067 0.000 1.234 107 W CB 0.724 30.231 29.460 0.078 0.000 1.248 107 W HN 0.301 nan 8.180 nan 0.000 0.546 108 V N 3.772 123.880 119.914 0.325 0.000 3.109 108 V HA 0.165 4.284 4.120 -0.002 0.000 0.317 108 V C 0.535 176.728 176.094 0.167 0.000 1.074 108 V CA -0.827 61.586 62.300 0.189 0.000 1.033 108 V CB 0.976 32.871 31.823 0.120 0.000 1.111 108 V HN 0.409 nan 8.190 nan 0.000 0.458 118 T N -0.721 113.859 114.554 0.043 0.000 2.862 118 T HA 0.426 4.775 4.350 -0.002 0.000 0.276 118 T C 0.025 174.766 174.700 0.069 0.000 0.974 118 T CA -0.379 61.747 62.100 0.043 0.000 0.966 118 T CB 0.944 69.828 68.868 0.028 0.000 1.072 118 T HN 0.260 nan 8.240 nan 0.000 0.538 119 V N 3.851 123.805 119.914 0.067 0.000 2.681 119 V HA 0.149 4.268 4.120 -0.002 0.000 0.306 119 V C 0.013 176.191 176.094 0.140 0.000 1.077 119 V CA 0.045 62.420 62.300 0.125 0.000 1.224 119 V CB 0.086 31.934 31.823 0.042 0.000 0.879 119 V HN 0.679 nan 8.190 nan 0.000 0.494 120 V N 9.881 129.921 119.914 0.209 0.000 2.521 120 V HA 0.190 4.308 4.120 -0.002 0.000 0.286 120 V C -1.785 174.350 176.094 0.068 0.000 1.034 120 V CA -1.070 61.263 62.300 0.054 0.000 1.045 120 V CB 0.569 32.317 31.823 -0.125 0.000 0.974 120 V HN 0.908 nan 8.190 nan 0.000 0.480 121 P HA 0.201 nan 4.420 nan 0.000 0.269 121 P C -2.542 174.749 177.300 -0.015 0.000 1.209 121 P CA -1.055 62.048 63.100 0.004 0.000 0.776 121 P CB -0.143 31.552 31.700 -0.009 0.000 0.876 122 P HA -0.009 nan 4.420 nan 0.000 0.270 122 P C 0.050 177.318 177.300 -0.053 0.000 1.223 122 P CA 0.557 63.637 63.100 -0.034 0.000 0.785 122 P CB 0.102 31.784 31.700 -0.029 0.000 0.923 123 E N -2.572 117.579 120.200 -0.081 0.000 3.286 123 E HA -0.152 4.196 4.350 -0.002 0.000 0.292 123 E C -0.568 175.968 176.600 -0.106 0.000 0.928 123 E CA 1.115 57.455 56.400 -0.099 0.000 0.982 123 E CB -2.725 26.939 29.700 -0.059 0.000 1.500 123 E HN 0.452 nan 8.360 nan 0.000 0.441 124 T N 0.812 115.294 114.554 -0.121 0.000 2.799 124 T HA 0.434 4.783 4.350 -0.002 0.000 0.286 124 T C 0.154 174.755 174.700 -0.164 0.000 0.973 124 T CA -0.411 61.631 62.100 -0.096 0.000 1.035 124 T CB 0.565 69.385 68.868 -0.080 0.000 0.932 124 T HN -0.009 nan 8.240 nan 0.000 0.469 125 Y N 2.584 122.811 120.300 -0.123 0.000 2.377 125 Y HA 0.388 4.936 4.550 -0.003 0.000 0.330 125 Y C 0.707 176.532 175.900 -0.126 0.000 1.108 125 Y CA -0.136 57.882 58.100 -0.136 0.000 1.308 125 Y CB 0.544 38.907 38.460 -0.161 0.000 1.216 125 Y HN 0.459 nan 8.280 nan 0.000 0.518 126 V N 1.475 121.383 119.914 -0.009 0.000 2.914 126 V HA 0.580 4.699 4.120 -0.002 0.000 0.314 126 V C -0.931 175.129 176.094 -0.057 0.000 1.084 126 V CA -1.603 60.657 62.300 -0.067 0.000 0.963 126 V CB 1.950 33.663 31.823 -0.184 0.000 1.025 126 V HN 0.656 nan 8.190 nan 0.000 0.432 127 K N 2.133 122.488 120.400 -0.075 0.000 2.211 127 K HA 0.735 5.054 4.320 -0.002 0.000 0.275 127 K C -1.354 175.164 176.600 -0.136 0.000 1.024 127 K CA -0.533 55.686 56.287 -0.113 0.000 0.887 127 K CB 1.758 34.209 32.500 -0.082 0.000 1.084 127 K HN 0.726 nan 8.250 nan 0.000 0.463 128 V N 2.978 122.795 119.914 -0.162 0.000 2.459 128 V HA 0.608 4.727 4.120 -0.002 0.000 0.295 128 V C -0.433 175.521 176.094 -0.234 0.000 1.029 128 V CA -0.932 61.255 62.300 -0.188 0.000 0.874 128 V CB 1.366 33.089 31.823 -0.167 0.000 0.985 128 V HN 0.927 nan 8.190 nan 0.000 0.438 129 A N 3.211 125.799 122.820 -0.385 0.000 2.331 129 A HA 1.005 5.324 4.320 -0.002 0.000 0.320 129 A C 0.135 177.090 177.584 -1.050 0.000 1.138 129 A CA 0.091 51.750 52.037 -0.631 0.000 0.790 129 A CB 1.547 20.143 19.000 -0.673 0.000 1.206 129 A HN 1.308 nan 8.150 nan 0.000 0.470 130 G N 0.593 108.952 108.800 -0.735 0.000 2.600 130 G HA2 0.555 4.514 3.960 -0.002 0.000 0.293 130 G HA3 0.555 4.514 3.960 -0.002 0.000 0.293 130 G C -1.560 173.265 174.900 -0.126 0.000 1.408 130 G CA -0.740 44.102 45.100 -0.430 0.000 0.782 130 G HN 0.740 nan 8.290 nan 0.000 0.482 131 H N -0.005 119.201 119.070 0.226 0.000 2.488 131 H HA 0.375 4.932 4.556 0.001 0.000 0.322 131 H C -0.453 174.935 175.328 0.101 0.000 1.078 131 H CA -0.478 55.694 56.048 0.206 0.000 1.260 131 H CB 2.332 32.233 29.762 0.232 0.000 1.425 131 H HN 0.310 nan 8.280 nan 0.000 0.471 132 L N 4.727 126.057 121.223 0.178 0.000 2.410 132 L HA 0.157 4.496 4.340 -0.002 0.000 0.273 132 L C -0.048 176.863 176.870 0.069 0.000 1.144 132 L CA 0.090 54.952 54.840 0.037 0.000 0.863 132 L CB -0.004 42.018 42.059 -0.061 0.000 1.140 132 L HN 0.459 nan 8.230 nan 0.000 0.463 133 R N 3.001 123.444 120.500 -0.094 0.000 2.854 133 R HA 0.535 4.874 4.340 -0.002 0.000 0.271 133 R C -1.045 175.089 176.300 -0.276 0.000 0.996 133 R CA -0.755 55.194 56.100 -0.251 0.000 0.961 133 R CB 1.830 31.738 30.300 -0.652 0.000 1.182 133 R HN 0.571 nan 8.270 nan 0.000 0.479 134 S N 1.904 117.468 115.700 -0.227 0.000 2.652 134 S HA 0.472 4.941 4.470 -0.002 0.000 0.252 134 S C -1.504 173.034 174.600 -0.103 0.000 1.219 134 S CA -0.561 57.578 58.200 -0.102 0.000 1.151 134 S CB -0.065 63.225 63.200 0.149 0.000 1.080 134 S HN 0.311 nan 8.310 nan 0.000 0.481 135 F N 3.464 123.471 119.950 0.094 0.000 2.391 135 F HA 0.473 4.999 4.527 -0.001 0.000 0.359 135 F C 1.208 177.039 175.800 0.052 0.000 1.122 135 F CA -0.503 57.540 58.000 0.071 0.000 1.120 135 F CB 0.956 39.991 39.000 0.058 0.000 1.142 135 F HN 0.650 nan 8.300 nan 0.000 0.483 136 Q N 2.183 122.127 119.800 0.239 0.000 2.470 136 Q HA -0.333 4.006 4.340 -0.002 0.000 0.290 136 Q C 0.298 176.360 176.000 0.103 0.000 1.353 136 Q CA 0.594 56.480 55.803 0.139 0.000 0.787 136 Q CB -1.449 27.357 28.738 0.113 0.000 1.158 136 Q HN 0.866 nan 8.270 nan 0.000 0.426 137 N N -0.170 118.591 118.700 0.102 0.000 2.678 137 N HA -0.211 4.527 4.740 -0.002 0.000 0.250 137 N C -0.768 174.773 175.510 0.051 0.000 1.136 137 N CA 2.109 55.204 53.050 0.075 0.000 0.757 137 N CB -0.096 38.428 38.487 0.060 0.000 1.135 137 N HN 0.465 nan 8.380 nan 0.000 0.565 138 K N 0.969 121.403 120.400 0.055 0.000 2.339 138 K HA 0.186 4.504 4.320 -0.002 0.000 0.264 138 K C -0.517 176.079 176.600 -0.007 0.000 0.986 138 K CA -0.747 55.556 56.287 0.027 0.000 0.866 138 K CB 0.581 33.107 32.500 0.043 0.000 1.103 138 K HN -0.056 nan 8.250 nan 0.000 0.441 139 K N 1.924 122.294 120.400 -0.050 0.000 2.382 139 K HA 0.109 4.427 4.320 -0.002 0.000 0.275 139 K C -0.088 176.460 176.600 -0.087 0.000 1.009 139 K CA 0.121 56.340 56.287 -0.113 0.000 0.970 139 K CB 1.227 33.636 32.500 -0.153 0.000 0.934 139 K HN 0.876 nan 8.250 nan 0.000 0.479 140 S N 1.868 117.501 115.700 -0.112 0.000 2.588 140 S HA 0.556 5.024 4.470 -0.002 0.000 0.269 140 S C -0.925 173.634 174.600 -0.069 0.000 1.157 140 S CA -1.100 57.061 58.200 -0.065 0.000 0.824 140 S CB 1.077 64.269 63.200 -0.013 0.000 1.126 140 S HN 0.370 nan 8.310 nan 0.000 0.464 141 L N 1.464 122.667 121.223 -0.033 0.000 2.334 141 L HA 0.687 5.025 4.340 -0.002 0.000 0.276 141 L C -1.023 175.862 176.870 0.026 0.000 1.014 141 L CA -1.158 53.676 54.840 -0.010 0.000 0.815 141 L CB 2.021 44.062 42.059 -0.031 0.000 1.268 141 L HN 0.604 nan 8.230 nan 0.000 0.428 142 V N 2.667 122.639 119.914 0.096 0.000 2.311 142 V HA 0.407 4.526 4.120 -0.002 0.000 0.275 142 V C 0.432 176.627 176.094 0.168 0.000 1.022 142 V CA -0.591 61.791 62.300 0.137 0.000 0.830 142 V CB 1.343 33.321 31.823 0.257 0.000 1.012 142 V HN 0.835 nan 8.190 nan 0.000 0.452 143 A N 4.875 127.734 122.820 0.065 0.000 2.362 143 A HA 0.599 4.918 4.320 -0.002 0.000 0.276 143 A C 0.443 178.105 177.584 0.130 0.000 1.153 143 A CA -0.292 51.736 52.037 -0.016 0.000 0.813 143 A CB 0.035 19.010 19.000 -0.041 0.000 1.081 143 A HN 0.944 nan 8.150 nan 0.000 0.507 144 F N 0.350 120.367 119.950 0.110 0.000 2.746 144 F HA 0.460 4.981 4.527 -0.011 0.000 0.297 144 F C 0.371 176.223 175.800 0.086 0.000 1.113 144 F CA -0.270 57.808 58.000 0.130 0.000 1.367 144 F CB 0.109 39.192 39.000 0.138 0.000 1.111 144 F HN 0.319 nan 8.300 nan 0.000 0.590 145 K N 1.415 121.705 120.400 -0.184 0.000 2.535 145 K HA 0.604 4.923 4.320 -0.002 0.000 0.250 145 K C -1.417 175.108 176.600 -0.125 0.000 0.948 145 K CA -0.390 55.847 56.287 -0.083 0.000 0.796 145 K CB 2.780 35.233 32.500 -0.078 0.000 1.216 145 K HN 0.049 nan 8.250 nan 0.000 0.432 146 I N 3.613 124.148 120.570 -0.060 0.000 2.468 146 I HA 0.362 4.531 4.170 -0.002 0.000 0.284 146 I C -0.934 175.139 176.117 -0.074 0.000 1.038 146 I CA -0.508 60.734 61.300 -0.097 0.000 1.083 146 I CB 1.636 39.565 38.000 -0.118 0.000 1.223 146 I HN 0.480 nan 8.210 nan 0.000 0.443 147 M N 8.683 128.235 119.600 -0.079 0.000 2.085 147 M HA 0.508 4.986 4.480 -0.002 0.000 0.309 147 M C -2.721 173.546 176.300 -0.055 0.000 0.947 147 M CA -1.603 53.668 55.300 -0.049 0.000 0.918 147 M CB 2.246 34.830 32.600 -0.026 0.000 1.504 147 M HN 0.110 nan 8.290 nan 0.000 0.420 148 P HA 0.044 nan 4.420 nan 0.000 0.266 148 P C -1.066 176.227 177.300 -0.011 0.000 1.195 148 P CA -0.261 62.816 63.100 -0.038 0.000 0.768 148 P CB 0.346 32.026 31.700 -0.033 0.000 0.838 149 L N 3.699 124.927 121.223 0.009 0.000 2.281 149 L HA 0.130 4.469 4.340 -0.002 0.000 0.285 149 L C 1.400 178.274 176.870 0.006 0.000 1.074 149 L CA 0.715 55.564 54.840 0.014 0.000 0.817 149 L CB 0.397 42.473 42.059 0.029 0.000 1.168 149 L HN 0.372 nan 8.230 nan 0.000 0.434 150 E N 0.409 120.611 120.200 0.003 0.000 2.251 150 E HA 0.013 4.361 4.350 -0.002 0.000 0.194 150 E C -0.242 176.357 176.600 -0.003 0.000 0.964 150 E CA 0.387 56.787 56.400 -0.000 0.000 0.868 150 E CB 0.362 30.063 29.700 0.002 0.000 0.828 150 E HN 0.474 nan 8.360 nan 0.000 0.481 151 D N -0.144 120.257 120.400 0.001 0.000 2.414 151 D HA 0.089 4.728 4.640 -0.002 0.000 0.232 151 D C 0.537 176.841 176.300 0.006 0.000 1.070 151 D CA -0.191 53.810 54.000 0.003 0.000 0.839 151 D CB 0.834 41.638 40.800 0.008 0.000 1.079 151 D HN -0.142 nan 8.370 nan 0.000 0.521 152 M N 2.551 122.146 119.600 -0.007 0.000 2.630 152 M HA -0.039 4.440 4.480 -0.002 0.000 0.254 152 M C 1.070 177.427 176.300 0.095 0.000 1.092 152 M CA 0.354 55.651 55.300 -0.004 0.000 1.087 152 M CB -0.517 32.026 32.600 -0.094 0.000 1.453 152 M HN 0.415 nan 8.290 nan 0.000 0.509 153 N N 0.801 119.532 118.700 0.052 0.000 2.364 153 N HA -0.146 4.592 4.740 -0.002 0.000 0.183 153 N C 1.273 176.801 175.510 0.030 0.000 1.022 153 N CA 0.961 54.035 53.050 0.039 0.000 0.883 153 N CB -0.069 38.426 38.487 0.014 0.000 0.965 153 N HN 0.567 nan 8.380 nan 0.000 0.438 154 E N 0.136 120.365 120.200 0.047 0.000 2.204 154 E HA -0.148 4.200 4.350 -0.002 0.000 0.194 154 E C 1.615 178.262 176.600 0.078 0.000 0.989 154 E CA 0.509 56.938 56.400 0.050 0.000 0.824 154 E CB -0.211 29.517 29.700 0.046 0.000 0.756 154 E HN 0.399 nan 8.360 nan 0.000 0.477 155 F N 1.952 121.861 119.950 -0.068 0.000 2.113 155 F HA -0.135 4.392 4.527 0.001 0.000 0.297 155 F C 2.208 177.995 175.800 -0.021 0.000 1.103 155 F CA 1.586 59.535 58.000 -0.085 0.000 1.248 155 F CB -0.603 38.235 39.000 -0.269 0.000 0.999 155 F HN -0.202 nan 8.300 nan 0.000 0.475 156 T N -0.078 114.157 114.554 -0.531 0.000 2.720 156 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 156 T C 1.854 176.388 174.700 -0.277 0.000 1.037 156 T CA 2.133 63.919 62.100 -0.523 0.000 1.144 156 T CB -0.763 67.974 68.868 -0.219 0.000 0.864 156 T HN 0.359 nan 8.240 nan 0.000 0.444 157 T N 0.468 114.940 114.554 -0.137 0.000 2.788 157 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 157 T C 1.775 176.441 174.700 -0.056 0.000 1.044 157 T CA 1.575 63.632 62.100 -0.072 0.000 1.139 157 T CB -0.389 68.464 68.868 -0.025 0.000 0.867 157 T HN 0.583 nan 8.240 nan 0.000 0.454 158 H N 0.706 119.701 119.070 -0.124 0.000 2.353 158 H HA 0.042 4.595 4.556 -0.004 0.000 0.300 158 H C 2.018 177.281 175.328 -0.109 0.000 1.090 158 H CA 1.403 57.399 56.048 -0.087 0.000 1.327 158 H CB -0.401 29.332 29.762 -0.048 0.000 1.383 158 H HN 0.321 nan 8.280 nan 0.000 0.508 159 I N -0.069 120.414 120.570 -0.146 0.000 2.163 159 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 159 I C 2.189 178.205 176.117 -0.169 0.000 1.085 159 I CA 1.280 62.474 61.300 -0.178 0.000 1.347 159 I CB -0.283 37.571 38.000 -0.244 0.000 1.044 159 I HN 0.284 nan 8.210 nan 0.000 0.408 160 L N 0.172 121.303 121.223 -0.153 0.000 2.042 160 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 160 L C 2.489 179.291 176.870 -0.114 0.000 1.076 160 L CA 1.566 56.337 54.840 -0.115 0.000 0.749 160 L CB -0.707 41.295 42.059 -0.095 0.000 0.893 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 E N -0.320 119.793 120.200 -0.145 0.000 2.077 161 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 161 E C 2.313 178.823 176.600 -0.151 0.000 0.989 161 E CA 1.189 57.502 56.400 -0.145 0.000 0.800 161 E CB -0.102 29.505 29.700 -0.154 0.000 0.746 161 E HN 0.251 nan 8.360 nan 0.000 0.452 162 V N 1.486 121.263 119.914 -0.230 0.000 2.255 162 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 162 V C 2.244 178.355 176.094 0.028 0.000 1.051 162 V CA 1.755 63.989 62.300 -0.110 0.000 1.018 162 V CB -0.378 31.330 31.823 -0.193 0.000 0.641 162 V HN 0.263 nan 8.190 nan 0.000 0.445 163 I N 0.076 120.619 120.570 -0.045 0.000 2.252 163 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 163 I C 2.360 178.479 176.117 0.003 0.000 1.102 163 I CA 1.797 63.085 61.300 -0.020 0.000 1.385 163 I CB -0.421 37.550 38.000 -0.048 0.000 1.064 163 I HN 0.360 nan 8.210 nan 0.000 0.414 164 N N 0.933 119.617 118.700 -0.026 0.000 2.171 164 N HA -0.099 4.640 4.740 -0.002 0.000 0.184 164 N C 1.831 177.319 175.510 -0.037 0.000 1.021 164 N CA 1.443 54.473 53.050 -0.032 0.000 0.854 164 N CB -0.069 38.390 38.487 -0.048 0.000 0.994 164 N HN 0.293 nan 8.380 nan 0.000 0.426 165 A N 0.114 122.905 122.820 -0.048 0.000 1.877 165 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 165 A C 1.963 179.465 177.584 -0.137 0.000 1.186 165 A CA 1.377 53.350 52.037 -0.106 0.000 0.620 165 A CB -1.013 17.909 19.000 -0.131 0.000 0.822 165 A HN 0.494 nan 8.150 nan 0.000 0.443 166 H N -1.528 117.507 119.070 -0.059 0.000 2.389 166 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 166 H C 2.153 177.462 175.328 -0.032 0.000 1.081 166 H CA 1.673 57.697 56.048 -0.039 0.000 1.345 166 H CB -0.218 29.523 29.762 -0.035 0.000 1.393 166 H HN 0.570 nan 8.280 nan 0.000 0.520 167 M N 0.695 120.333 119.600 0.064 0.000 2.067 167 M HA -0.157 4.321 4.480 -0.002 0.000 0.260 167 M C 2.113 178.409 176.300 -0.006 0.000 1.069 167 M CA 1.504 56.818 55.300 0.022 0.000 1.117 167 M CB 0.008 32.612 32.600 0.007 0.000 1.334 167 M HN 0.007 nan 8.290 nan 0.000 0.407 168 V N 0.737 120.633 119.914 -0.030 0.000 2.379 168 V HA -0.233 3.885 4.120 -0.002 0.000 0.245 168 V C 2.337 178.399 176.094 -0.053 0.000 1.044 168 V CA 1.362 63.636 62.300 -0.044 0.000 1.036 168 V CB -0.712 31.075 31.823 -0.060 0.000 0.664 168 V HN 0.513 nan 8.190 nan 0.000 0.453 169 L N 1.006 122.180 121.223 -0.081 0.000 2.083 169 L HA -0.158 4.180 4.340 -0.002 0.000 0.209 169 L C 2.778 179.628 176.870 -0.033 0.000 1.083 169 L CA 1.801 56.595 54.840 -0.077 0.000 0.752 169 L CB -0.711 41.268 42.059 -0.133 0.000 0.899 169 L HN 0.563 nan 8.230 nan 0.000 0.433 170 S N -0.247 115.443 115.700 -0.017 0.000 2.368 170 S HA -0.206 4.263 4.470 -0.002 0.000 0.224 170 S C 1.948 176.551 174.600 0.006 0.000 1.029 170 S CA 0.891 59.097 58.200 0.009 0.000 0.988 170 S CB -0.311 62.908 63.200 0.030 0.000 0.838 170 S HN 0.342 nan 8.310 nan 0.000 0.462 171 K N 1.699 122.098 120.400 -0.001 0.000 2.103 171 K HA 0.048 4.367 4.320 -0.002 0.000 0.207 171 K C 2.523 179.122 176.600 -0.002 0.000 1.048 171 K CA 1.229 57.515 56.287 -0.002 0.000 0.930 171 K CB -0.558 31.939 32.500 -0.006 0.000 0.716 171 K HN 0.515 nan 8.250 nan 0.000 0.444 172 A N 1.735 124.551 122.820 -0.005 0.000 1.930 172 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 172 A C 1.637 179.226 177.584 0.008 0.000 1.175 172 A CA 1.400 53.438 52.037 0.000 0.000 0.627 172 A CB -0.289 18.710 19.000 -0.001 0.000 0.815 172 A HN 0.235 nan 8.150 nan 0.000 0.443 173 N N 0.249 118.954 118.700 0.009 0.000 2.461 173 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 173 N C -0.072 175.446 175.510 0.013 0.000 1.134 173 N CA 0.955 54.013 53.050 0.014 0.000 0.878 173 N CB 0.090 38.588 38.487 0.018 0.000 0.972 173 N HN 0.515 nan 8.380 nan 0.000 0.456 174 S N 0.386 116.092 115.700 0.010 0.000 2.774 174 S HA 0.396 4.865 4.470 -0.002 0.000 0.297 174 S C -0.108 174.496 174.600 0.007 0.000 1.143 174 S CA -0.734 57.472 58.200 0.010 0.000 1.090 174 S CB 2.315 65.522 63.200 0.011 0.000 1.019 174 S HN 0.060 nan 8.310 nan 0.000 0.482 175 Q N 0.625 120.429 119.800 0.007 0.000 0.736 175 Q HA -0.127 4.211 4.340 -0.002 0.000 0.306 175 Q C -2.356 173.649 176.000 0.009 0.000 1.069 175 Q CA 0.536 56.344 55.803 0.008 0.000 0.463 175 Q CB -2.470 26.273 28.738 0.009 0.000 5.195 175 Q HN 0.726 nan 8.270 nan 0.000 0.371 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.106 63.100 0.010 0.000 0.800 176 P CB 0.000 31.706 31.700 0.009 0.000 0.726