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 3izs_1_H DATA FIRST_RESID 60 DATA SEQUENCE RQKKILSIRL KVPPTIAQFQ YTLDRNTAAE TFKLFNKYRP ETAAEKKERL DATA SEQUENCE TKEAAAVAEG KSKQDASPKP YAVKYGLNHV VALIENKKAK LVLIANDVDP DATA SEQUENCE IELVVFLPAL CKKMGVPYAI VKGKARLGTL VNQKTSAVAA LTEVRAEDEA DATA SEQUENCE ALAKLVSTID ANFADKYDEV KKHWGGGILG NKAQAKMDKR AKNSDSA 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.301 176.300 0.001 0.000 0.893 60 R CA 0.000 56.101 56.100 0.002 0.000 0.921 60 R CB 0.000 30.301 30.300 0.002 0.000 0.687 61 Q N 1.438 121.238 119.800 0.001 0.000 2.793 61 Q HA -0.009 4.331 4.340 0.000 0.000 0.220 61 Q C -0.393 175.608 176.000 0.001 0.000 1.123 61 Q CA 0.645 56.449 55.803 0.001 0.000 1.073 61 Q CB 0.378 29.116 28.738 0.001 0.000 1.315 61 Q HN 0.444 nan 8.270 nan 0.000 0.619 62 K N 0.199 120.599 120.400 0.001 0.000 3.269 62 K HA -0.132 4.188 4.320 0.000 0.000 0.283 62 K C -1.064 175.537 176.600 0.001 0.000 1.207 62 K CA 1.030 57.318 56.287 0.001 0.000 0.821 62 K CB -1.796 30.704 32.500 0.001 0.000 1.366 62 K HN 0.728 nan 8.250 nan 0.000 0.476 63 K N 0.845 121.246 120.400 0.000 0.000 2.479 63 K HA -0.134 4.186 4.320 0.000 0.000 0.264 63 K C 0.674 177.274 176.600 0.000 0.000 0.989 63 K CA 1.187 57.474 56.287 0.000 0.000 0.945 63 K CB 0.232 32.732 32.500 -0.000 0.000 0.877 63 K HN 0.506 nan 8.250 nan 0.000 0.515 64 I N 1.071 121.641 120.570 0.000 0.000 3.064 64 I HA 0.164 4.334 4.170 0.000 0.000 0.323 64 I C -1.141 174.977 176.117 0.001 0.000 1.501 64 I CA -0.406 60.894 61.300 0.001 0.000 0.890 64 I CB 0.117 38.118 38.000 0.000 0.000 1.602 64 I HN 0.684 nan 8.210 nan 0.000 0.586 65 L N -0.384 120.839 121.223 0.001 0.000 2.439 65 L HA 0.108 4.448 4.340 0.000 0.000 0.319 65 L C -1.288 175.582 176.870 0.001 0.000 0.652 65 L CA 0.238 55.078 54.840 0.001 0.000 1.178 65 L CB -0.101 41.959 42.059 0.002 0.000 1.757 65 L HN 0.403 nan 8.230 nan 0.000 0.336 66 S N -1.417 114.283 115.700 0.001 0.000 2.758 66 S HA 0.305 4.775 4.470 0.000 0.000 0.278 66 S C -0.161 174.440 174.600 0.002 0.000 0.905 66 S CA -0.029 58.171 58.200 0.000 0.000 0.960 66 S CB 0.818 64.017 63.200 -0.000 0.000 1.211 66 S HN 0.800 nan 8.310 nan 0.000 0.462 67 I N 0.905 121.476 120.570 0.002 0.000 2.494 67 I HA 0.070 4.240 4.170 0.000 0.000 0.250 67 I C 2.372 178.494 176.117 0.010 0.000 1.112 67 I CA 0.574 61.877 61.300 0.005 0.000 1.438 67 I CB -0.094 37.907 38.000 0.002 0.000 1.111 67 I HN 0.754 nan 8.210 nan 0.000 0.431 68 R N 0.122 120.627 120.500 0.009 0.000 2.081 68 R HA -0.163 4.177 4.340 0.000 0.000 0.235 68 R C 2.135 178.443 176.300 0.013 0.000 1.131 68 R CA 1.441 57.550 56.100 0.014 0.000 0.960 68 R CB -0.533 29.773 30.300 0.011 0.000 0.856 68 R HN 0.287 nan 8.270 nan 0.000 0.436 69 L N 0.946 122.174 121.223 0.009 0.000 1.961 69 L HA -0.148 4.192 4.340 0.000 0.000 0.210 69 L C 1.946 178.821 176.870 0.009 0.000 1.072 69 L CA 1.941 56.785 54.840 0.007 0.000 0.749 69 L CB -0.121 41.941 42.059 0.005 0.000 0.889 69 L HN -0.054 nan 8.230 nan 0.000 0.432 70 K N -0.998 119.408 120.400 0.009 0.000 2.370 70 K HA 0.257 4.577 4.320 0.000 0.000 0.194 70 K C -0.301 176.307 176.600 0.013 0.000 1.070 70 K CA 0.159 56.452 56.287 0.010 0.000 0.998 70 K CB 0.383 32.888 32.500 0.008 0.000 0.911 70 K HN 0.137 nan 8.250 nan 0.000 0.533 71 V N 4.221 124.143 119.914 0.014 0.000 2.432 71 V HA 0.243 4.363 4.120 0.000 0.000 0.275 71 V C -2.308 173.798 176.094 0.021 0.000 1.043 71 V CA -1.828 60.481 62.300 0.015 0.000 0.925 71 V CB 0.821 32.651 31.823 0.012 0.000 0.985 71 V HN 0.055 nan 8.190 nan 0.000 0.466 72 P HA 0.433 nan 4.420 nan 0.000 0.277 72 P C -2.408 174.908 177.300 0.027 0.000 1.240 72 P CA -0.832 62.285 63.100 0.028 0.000 0.798 72 P CB -0.174 31.541 31.700 0.025 0.000 0.979 73 P HA -0.209 nan 4.420 nan 0.000 0.289 73 P C 0.880 178.198 177.300 0.031 0.000 1.782 73 P CA 0.819 63.940 63.100 0.034 0.000 1.495 73 P CB -0.133 31.581 31.700 0.024 0.000 0.447 74 T N -0.364 114.211 114.554 0.035 0.000 2.939 74 T HA 0.127 4.477 4.350 0.000 0.000 0.254 74 T C 0.708 175.439 174.700 0.052 0.000 1.041 74 T CA 0.990 63.112 62.100 0.037 0.000 1.142 74 T CB -0.040 68.848 68.868 0.033 0.000 0.874 74 T HN 0.289 nan 8.240 nan 0.000 0.452 75 I N -0.413 120.204 120.570 0.077 0.000 2.769 75 I HA 0.654 4.824 4.170 0.000 0.000 0.298 75 I C 0.513 176.688 176.117 0.096 0.000 1.128 75 I CA -0.748 60.608 61.300 0.094 0.000 1.031 75 I CB 1.689 39.795 38.000 0.177 0.000 1.235 75 I HN 0.039 nan 8.210 nan 0.000 0.423 76 A N 4.197 127.040 122.820 0.039 0.000 1.861 76 A HA 0.002 4.322 4.320 0.000 0.000 0.212 76 A C 1.666 179.246 177.584 -0.007 0.000 1.199 76 A CA 1.041 53.075 52.037 -0.004 0.000 0.613 76 A CB -0.463 18.451 19.000 -0.144 0.000 0.846 76 A HN 0.785 nan 8.150 nan 0.000 0.446 77 Q N -1.030 118.725 119.800 -0.075 0.000 2.084 77 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 77 Q C 1.678 177.646 176.000 -0.053 0.000 0.978 77 Q CA 1.639 57.361 55.803 -0.136 0.000 0.844 77 Q CB -0.427 28.196 28.738 -0.192 0.000 0.898 77 Q HN 0.627 nan 8.270 nan 0.000 0.426 78 F N 0.696 120.674 119.950 0.047 0.000 2.216 78 F HA -0.186 4.341 4.527 0.000 0.000 0.300 78 F C 2.409 178.265 175.800 0.093 0.000 1.085 78 F CA 1.401 59.436 58.000 0.058 0.000 1.326 78 F CB -0.155 38.868 39.000 0.039 0.000 1.027 78 F HN 0.129 nan 8.300 nan 0.000 0.497 79 Q N -1.028 118.968 119.800 0.326 0.000 2.079 79 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 79 Q C 2.147 178.295 176.000 0.247 0.000 0.974 79 Q CA 1.848 57.812 55.803 0.267 0.000 0.840 79 Q CB -0.396 28.490 28.738 0.246 0.000 0.898 79 Q HN 0.540 nan 8.270 nan 0.000 0.430 80 Y N -0.463 119.863 120.300 0.042 0.000 2.224 80 Y HA -0.230 4.320 4.550 0.000 0.000 0.289 80 Y C 2.489 178.394 175.900 0.009 0.000 1.146 80 Y CA 1.141 59.249 58.100 0.015 0.000 1.182 80 Y CB -0.072 38.384 38.460 -0.007 0.000 0.983 80 Y HN 0.199 nan 8.280 nan 0.000 0.524 81 T N 0.610 115.264 114.554 0.167 0.000 2.720 81 T HA -0.218 4.132 4.350 0.000 0.000 0.268 81 T C 1.934 176.699 174.700 0.108 0.000 1.037 81 T CA 1.245 63.399 62.100 0.090 0.000 1.144 81 T CB -0.539 68.326 68.868 -0.004 0.000 0.864 81 T HN 0.267 nan 8.240 nan 0.000 0.444 82 L N 0.955 122.262 121.223 0.140 0.000 2.046 82 L HA -0.140 4.200 4.340 0.000 0.000 0.208 82 L C 2.468 179.369 176.870 0.052 0.000 1.077 82 L CA 1.334 56.236 54.840 0.103 0.000 0.747 82 L CB -0.476 41.647 42.059 0.107 0.000 0.896 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 D N -0.665 119.749 120.400 0.023 0.000 2.149 83 D HA -0.226 4.414 4.640 0.000 0.000 0.198 83 D C 2.135 178.424 176.300 -0.017 0.000 0.990 83 D CA 0.937 54.917 54.000 -0.034 0.000 0.839 83 D CB -0.234 40.483 40.800 -0.138 0.000 0.948 83 D HN 0.271 nan 8.370 nan 0.000 0.460 84 R N 0.729 121.240 120.500 0.018 0.000 2.083 84 R HA -0.111 4.229 4.340 0.000 0.000 0.237 84 R C 1.739 178.055 176.300 0.026 0.000 1.137 84 R CA 1.217 57.334 56.100 0.027 0.000 0.951 84 R CB 0.064 30.390 30.300 0.043 0.000 0.851 84 R HN 0.173 nan 8.270 nan 0.000 0.434 85 N N -0.646 118.076 118.700 0.036 0.000 2.171 85 N HA -0.126 4.614 4.740 0.000 0.000 0.184 85 N C 1.730 177.263 175.510 0.038 0.000 1.021 85 N CA 1.584 54.660 53.050 0.044 0.000 0.854 85 N CB -0.519 38.002 38.487 0.056 0.000 0.994 85 N HN 0.196 nan 8.380 nan 0.000 0.426 86 T N 0.782 115.349 114.554 0.021 0.000 2.812 86 T HA 0.142 4.492 4.350 0.000 0.000 0.264 86 T C 1.067 175.749 174.700 -0.030 0.000 1.042 86 T CA 0.871 62.975 62.100 0.007 0.000 1.140 86 T CB -0.105 68.765 68.868 0.003 0.000 0.870 86 T HN 0.292 nan 8.240 nan 0.000 0.445 87 A N -0.447 122.346 122.820 -0.044 0.000 2.829 87 A HA 0.823 5.143 4.320 0.000 0.000 0.248 87 A C 1.116 178.670 177.584 -0.051 0.000 1.654 87 A CA 0.344 52.335 52.037 -0.076 0.000 0.860 87 A CB 0.167 19.118 19.000 -0.082 0.000 1.696 87 A HN 0.935 nan 8.150 nan 0.000 0.576 88 A N -3.085 119.703 122.820 -0.053 0.000 3.563 88 A HA 0.394 4.714 4.320 0.000 0.000 0.182 88 A C 0.511 178.080 177.584 -0.026 0.000 1.299 88 A CA 1.677 53.701 52.037 -0.022 0.000 1.187 88 A CB -0.984 18.020 19.000 0.006 0.000 0.836 88 A HN 1.772 nan 8.150 nan 0.000 0.400 89 E N -2.335 117.838 120.200 -0.045 0.000 1.244 89 E HA 0.358 4.708 4.350 0.000 0.000 0.188 89 E C -0.210 176.354 176.600 -0.060 0.000 2.250 89 E CA 2.021 58.389 56.400 -0.053 0.000 1.735 89 E CB -0.755 28.911 29.700 -0.057 0.000 1.137 89 E HN 1.629 nan 8.360 nan 0.000 0.992 90 T N -0.598 113.866 114.554 -0.150 0.000 2.983 90 T HA 0.499 4.849 4.350 0.000 0.000 0.357 90 T C -1.805 172.764 174.700 -0.217 0.000 1.830 90 T CA -0.409 61.617 62.100 -0.123 0.000 1.080 90 T CB -0.277 68.591 68.868 0.001 0.000 1.675 90 T HN 0.206 nan 8.240 nan 0.000 0.497 91 F N 3.344 123.331 119.950 0.062 0.000 2.420 91 F HA 0.529 5.056 4.527 0.000 0.000 0.352 91 F C 0.912 176.751 175.800 0.066 0.000 1.108 91 F CA -0.939 57.099 58.000 0.064 0.000 1.162 91 F CB 0.760 39.793 39.000 0.054 0.000 1.118 91 F HN 0.429 nan 8.300 nan 0.000 0.510 92 K N 3.220 123.764 120.400 0.240 0.000 2.548 92 K HA -0.017 4.303 4.320 0.000 0.000 0.277 92 K C -0.103 176.600 176.600 0.171 0.000 1.001 92 K CA 0.511 56.901 56.287 0.173 0.000 1.102 92 K CB -0.047 32.549 32.500 0.160 0.000 0.848 92 K HN 0.638 nan 8.250 nan 0.000 0.487 93 L N 0.941 122.266 121.223 0.170 0.000 3.076 93 L HA 0.482 4.822 4.340 0.000 0.000 0.173 93 L C -0.011 177.020 176.870 0.268 0.000 1.343 93 L CA -0.370 54.590 54.840 0.198 0.000 0.894 93 L CB 0.171 42.348 42.059 0.197 0.000 1.372 93 L HN 0.604 nan 8.230 nan 0.000 0.565 94 F N 1.180 121.181 119.950 0.085 0.000 2.654 94 F HA 0.439 4.966 4.527 0.000 0.000 0.314 94 F C -1.756 174.101 175.800 0.094 0.000 1.116 94 F CA -0.797 57.252 58.000 0.082 0.000 1.017 94 F CB 1.454 40.480 39.000 0.043 0.000 1.285 94 F HN 0.322 nan 8.300 nan 0.000 0.448 95 N N 3.730 122.114 118.700 -0.527 0.000 3.355 95 N HA 0.592 5.332 4.740 0.000 0.000 0.238 95 N C -1.436 173.823 175.510 -0.419 0.000 1.466 95 N CA -0.786 52.085 53.050 -0.299 0.000 0.882 95 N CB 2.027 40.486 38.487 -0.047 0.000 1.406 95 N HN 0.621 nan 8.380 nan 0.000 0.500 96 K N -1.923 118.384 120.400 -0.156 0.000 7.930 96 K HA -0.053 4.267 4.320 0.000 0.000 0.289 96 K C -1.422 175.211 176.600 0.054 0.000 1.559 96 K CA -0.478 55.809 56.287 -0.000 0.000 0.944 96 K CB -0.598 31.966 32.500 0.107 0.000 0.690 96 K HN 0.527 nan 8.250 nan 0.000 0.504 97 Y N 2.034 122.322 120.300 -0.020 0.000 2.367 97 Y HA 0.463 5.013 4.550 0.000 0.000 0.342 97 Y C -0.241 175.667 175.900 0.012 0.000 0.979 97 Y CA 0.126 58.230 58.100 0.007 0.000 1.161 97 Y CB 0.804 39.281 38.460 0.027 0.000 1.155 97 Y HN 0.395 nan 8.280 nan 0.000 0.503 98 R N 6.987 127.360 120.500 -0.210 0.000 3.179 98 R HA 0.275 4.615 4.340 0.000 0.000 0.231 98 R C -3.175 172.998 176.300 -0.211 0.000 1.796 98 R CA -1.404 54.641 56.100 -0.092 0.000 1.233 98 R CB 0.442 30.755 30.300 0.022 0.000 1.545 98 R HN 0.355 nan 8.270 nan 0.000 0.552 99 P HA 0.126 nan 4.420 nan 0.000 0.274 99 P C -0.058 177.207 177.300 -0.057 0.000 1.231 99 P CA -0.186 62.809 63.100 -0.175 0.000 0.790 99 P CB 1.499 33.086 31.700 -0.188 0.000 0.951 100 E N 0.718 120.898 120.200 -0.034 0.000 2.150 100 E HA -0.132 4.218 4.350 0.000 0.000 0.193 100 E C 1.857 178.461 176.600 0.007 0.000 0.985 100 E CA 1.670 58.065 56.400 -0.009 0.000 0.814 100 E CB -0.899 28.795 29.700 -0.010 0.000 0.752 100 E HN 0.522 nan 8.360 nan 0.000 0.466 101 T N -0.975 113.585 114.554 0.010 0.000 2.684 101 T HA -0.176 4.174 4.350 0.000 0.000 0.267 101 T C 1.773 176.495 174.700 0.037 0.000 1.036 101 T CA 2.020 64.133 62.100 0.022 0.000 1.148 101 T CB -0.446 68.435 68.868 0.023 0.000 0.863 101 T HN 0.267 nan 8.240 nan 0.000 0.436 102 A N 0.597 123.452 122.820 0.059 0.000 2.015 102 A HA 0.338 4.658 4.320 0.000 0.000 0.219 102 A C 2.656 180.277 177.584 0.060 0.000 1.163 102 A CA 1.820 53.903 52.037 0.077 0.000 0.646 102 A CB -1.056 18.032 19.000 0.146 0.000 0.806 102 A HN 0.683 nan 8.150 nan 0.000 0.448 103 A N -0.133 122.717 122.820 0.050 0.000 1.872 103 A HA -0.085 4.235 4.320 0.000 0.000 0.214 103 A C 1.972 179.576 177.584 0.032 0.000 1.187 103 A CA 1.932 53.994 52.037 0.042 0.000 0.614 103 A CB -0.474 18.545 19.000 0.032 0.000 0.826 103 A HN 0.494 nan 8.150 nan 0.000 0.442 104 E N 0.275 120.490 120.200 0.025 0.000 2.077 104 E HA -0.179 4.171 4.350 0.000 0.000 0.193 104 E C 1.926 178.537 176.600 0.019 0.000 0.989 104 E CA 1.554 57.965 56.400 0.018 0.000 0.800 104 E CB -0.076 29.633 29.700 0.014 0.000 0.746 104 E HN 0.359 nan 8.360 nan 0.000 0.452 105 K N 0.490 120.903 120.400 0.022 0.000 2.057 105 K HA -0.142 4.178 4.320 0.000 0.000 0.207 105 K C 2.095 178.708 176.600 0.022 0.000 1.049 105 K CA 1.353 57.651 56.287 0.020 0.000 0.931 105 K CB -0.412 32.100 32.500 0.020 0.000 0.714 105 K HN 0.010 nan 8.250 nan 0.000 0.440 106 K N 2.019 122.436 120.400 0.027 0.000 2.057 106 K HA -0.118 4.202 4.320 0.000 0.000 0.207 106 K C 1.803 178.420 176.600 0.029 0.000 1.049 106 K CA 1.550 57.855 56.287 0.030 0.000 0.931 106 K CB -0.157 32.364 32.500 0.035 0.000 0.714 106 K HN 0.217 nan 8.250 nan 0.000 0.440 107 E N 0.124 120.340 120.200 0.027 0.000 2.051 107 E HA -0.215 4.135 4.350 0.000 0.000 0.192 107 E C 2.064 178.675 176.600 0.017 0.000 0.991 107 E CA 1.569 57.983 56.400 0.023 0.000 0.799 107 E CB -0.206 29.506 29.700 0.019 0.000 0.748 107 E HN 0.444 nan 8.360 nan 0.000 0.449 108 R N 1.039 121.547 120.500 0.014 0.000 2.096 108 R HA -0.109 4.231 4.340 0.000 0.000 0.235 108 R C 2.145 178.452 176.300 0.011 0.000 1.127 108 R CA 1.217 57.322 56.100 0.009 0.000 0.968 108 R CB -0.649 29.654 30.300 0.006 0.000 0.861 108 R HN 0.147 nan 8.270 nan 0.000 0.440 109 L N 1.896 123.129 121.223 0.017 0.000 2.465 109 L HA -0.028 4.312 4.340 0.000 0.000 0.224 109 L C 1.977 178.863 176.870 0.027 0.000 1.145 109 L CA 1.361 56.214 54.840 0.021 0.000 0.834 109 L CB -0.354 41.719 42.059 0.023 0.000 0.944 109 L HN 0.451 nan 8.230 nan 0.000 0.451 110 T N -3.101 111.470 114.554 0.029 0.000 3.010 110 T HA -0.074 4.276 4.350 0.000 0.000 0.252 110 T C 1.812 176.528 174.700 0.028 0.000 1.047 110 T CA 0.433 62.557 62.100 0.039 0.000 1.140 110 T CB -0.010 68.885 68.868 0.044 0.000 0.885 110 T HN -0.013 nan 8.240 nan 0.000 0.464 111 K N 2.031 122.437 120.400 0.010 0.000 2.057 111 K HA -0.064 4.256 4.320 0.000 0.000 0.206 111 K C 2.076 178.660 176.600 -0.026 0.000 1.050 111 K CA 1.338 57.618 56.287 -0.011 0.000 0.935 111 K CB -0.446 32.045 32.500 -0.014 0.000 0.715 111 K HN 0.226 nan 8.250 nan 0.000 0.439 112 E N 0.089 120.281 120.200 -0.013 0.000 2.409 112 E HA -0.058 4.292 4.350 0.000 0.000 0.198 112 E C 1.711 178.305 176.600 -0.009 0.000 1.024 112 E CA 0.885 57.274 56.400 -0.018 0.000 0.861 112 E CB -0.073 29.624 29.700 -0.004 0.000 0.788 112 E HN 0.468 nan 8.360 nan 0.000 0.521 113 A N 1.236 124.066 122.820 0.017 0.000 1.930 113 A HA 0.123 4.443 4.320 0.000 0.000 0.215 113 A C 2.350 179.974 177.584 0.066 0.000 1.176 113 A CA 1.317 53.392 52.037 0.063 0.000 0.632 113 A CB -0.168 18.887 19.000 0.091 0.000 0.819 113 A HN 0.256 nan 8.150 nan 0.000 0.445 114 A N -0.243 122.556 122.820 -0.035 0.000 1.898 114 A HA 0.359 4.679 4.320 0.000 0.000 0.214 114 A C 2.355 179.611 177.584 -0.548 0.000 1.183 114 A CA 1.452 53.298 52.037 -0.319 0.000 0.622 114 A CB -0.801 18.099 19.000 -0.166 0.000 0.824 114 A HN 0.959 nan 8.150 nan 0.000 0.444 115 A N -0.780 121.887 122.820 -0.254 0.000 2.168 115 A HA 0.140 4.460 4.320 0.000 0.000 0.215 115 A C 2.031 179.515 177.584 -0.167 0.000 1.152 115 A CA 1.271 53.190 52.037 -0.197 0.000 0.716 115 A CB -0.617 18.319 19.000 -0.106 0.000 0.794 115 A HN 0.536 nan 8.150 nan 0.000 0.465 116 V N -0.120 119.708 119.914 -0.143 0.000 2.871 116 V HA 0.133 4.253 4.120 0.000 0.000 0.256 116 V C 1.574 177.641 176.094 -0.045 0.000 1.082 116 V CA 0.739 63.005 62.300 -0.058 0.000 1.105 116 V CB -0.984 30.836 31.823 -0.005 0.000 0.713 116 V HN 0.629 nan 8.190 nan 0.000 0.473 117 A N 1.047 123.801 122.820 -0.110 0.000 2.550 117 A HA 0.283 4.603 4.320 0.000 0.000 0.273 117 A C 0.679 178.265 177.584 0.005 0.000 1.017 117 A CA 1.209 53.225 52.037 -0.035 0.000 0.910 117 A CB -0.869 nan 19.000 nan 0.000 0.891 117 A HN 0.806 nan 8.150 nan 0.000 0.507 118 E N 1.680 121.912 120.200 0.053 0.000 3.597 118 E HA 0.664 5.014 4.350 0.000 0.000 0.372 118 E C 1.132 177.791 176.600 0.098 0.000 0.630 118 E CA -0.167 56.267 56.400 0.056 0.000 2.363 118 E CB -0.228 nan 29.700 nan 0.000 2.062 118 E HN 2.501 nan 8.360 nan 0.000 0.569 119 G N 0.275 109.121 108.800 0.077 0.000 2.468 119 G HA2 0.165 4.125 3.960 0.000 0.000 0.143 119 G HA3 0.165 4.125 3.960 0.000 0.000 0.143 119 G C -0.163 174.771 174.900 0.056 0.000 1.065 119 G CA 0.334 45.479 45.100 0.074 0.000 0.776 119 G HN 1.094 nan 8.290 nan 0.000 0.486 120 K N -2.219 118.207 120.400 0.043 0.000 0.000 120 K HA 0.543 4.863 4.320 0.000 0.000 0.000 120 K C 0.724 177.342 176.600 0.028 0.000 0.000 120 K CA -0.376 55.934 56.287 0.037 0.000 0.000 120 K CB 0.226 32.745 32.500 0.032 0.000 0.000 120 K HN 0.085 nan 8.250 nan 0.000 0.000 121 S N 0.234 115.949 115.700 0.024 0.000 2.419 121 S HA -0.076 4.394 4.470 0.000 0.000 0.233 121 S C 0.344 174.955 174.600 0.018 0.000 1.016 121 S CA 0.901 59.114 58.200 0.021 0.000 0.974 121 S CB -0.226 62.985 63.200 0.018 0.000 0.786 121 S HN 0.348 nan 8.310 nan 0.000 0.492 122 K N 0.796 121.205 120.400 0.016 0.000 2.138 122 K HA 0.391 4.711 4.320 0.000 0.000 0.251 122 K C 0.521 177.129 176.600 0.013 0.000 1.015 122 K CA -0.068 56.227 56.287 0.013 0.000 0.917 122 K CB 0.626 33.133 32.500 0.011 0.000 1.021 122 K HN 0.174 nan 8.250 nan 0.000 0.485 123 Q N -0.622 119.185 119.800 0.011 0.000 7.933 123 Q HA -0.172 4.169 4.340 0.000 0.000 0.368 123 Q C -0.697 175.308 176.000 0.008 0.000 0.953 123 Q CA 0.615 56.424 55.803 0.009 0.000 0.541 123 Q CB -0.572 28.171 28.738 0.009 0.000 0.191 123 Q HN 0.782 nan 8.270 nan 0.000 0.897 124 D N -1.570 118.834 120.400 0.007 0.000 3.717 124 D HA 0.035 4.675 4.640 0.000 0.000 0.235 124 D C -1.479 174.824 176.300 0.005 0.000 0.650 124 D CA 0.846 54.849 54.000 0.005 0.000 1.143 124 D CB -1.108 39.694 40.800 0.004 0.000 2.246 124 D HN 0.644 nan 8.370 nan 0.000 0.557 125 A N -0.036 122.787 122.820 0.005 0.000 2.286 125 A HA 0.750 5.070 4.320 0.000 0.000 0.286 125 A C -0.121 177.467 177.584 0.007 0.000 1.097 125 A CA 0.797 52.837 52.037 0.005 0.000 0.821 125 A CB 1.198 20.200 19.000 0.004 0.000 1.076 125 A HN 1.173 nan 8.150 nan 0.000 0.490 126 S N 1.054 116.759 115.700 0.008 0.000 2.670 126 S HA 0.297 4.768 4.470 0.000 0.000 0.328 126 S C -3.171 171.437 174.600 0.013 0.000 0.673 126 S CA -0.808 57.400 58.200 0.012 0.000 0.693 126 S CB 0.248 63.456 63.200 0.013 0.000 0.988 126 S HN 0.858 nan 8.310 nan 0.000 0.560 127 P HA 0.498 nan 4.420 nan 0.000 0.281 127 P C -0.689 176.625 177.300 0.023 0.000 1.249 127 P CA -0.615 62.495 63.100 0.016 0.000 0.810 127 P CB 0.650 32.360 31.700 0.017 0.000 1.008 128 K N 1.624 122.038 120.400 0.022 0.000 2.102 128 K HA 0.529 4.849 4.320 0.000 0.000 0.244 128 K C -2.020 174.613 176.600 0.056 0.000 1.021 128 K CA -1.043 55.264 56.287 0.034 0.000 0.913 128 K CB 0.106 32.612 32.500 0.011 0.000 1.062 128 K HN 0.541 nan 8.250 nan 0.000 0.485 129 P HA 0.256 nan 4.420 nan 0.000 0.345 129 P C -1.691 175.739 177.300 0.217 0.000 1.403 129 P CA -0.649 62.519 63.100 0.113 0.000 1.348 129 P CB 1.646 33.400 31.700 0.089 0.000 2.287 130 Y N 0.207 120.519 120.300 0.020 0.000 2.523 130 Y HA 0.022 4.572 4.550 0.000 0.000 0.023 130 Y C -2.018 173.898 175.900 0.027 0.000 1.717 130 Y CA 0.127 58.241 58.100 0.024 0.000 1.407 130 Y CB -1.405 37.069 38.460 0.024 0.000 2.054 130 Y HN 0.817 nan 8.280 nan 0.000 0.257 131 A N 5.735 128.490 122.820 -0.108 0.000 2.402 131 A HA 0.755 5.075 4.320 0.000 0.000 0.291 131 A C -1.638 175.895 177.584 -0.084 0.000 1.051 131 A CA -0.154 51.646 52.037 -0.394 0.000 0.716 131 A CB 1.605 20.451 19.000 -0.257 0.000 1.223 131 A HN 1.314 nan 8.150 nan 0.000 0.425 132 V N 3.414 123.323 119.914 -0.008 0.000 2.540 132 V HA 0.600 4.720 4.120 0.000 0.000 0.302 132 V C -0.694 175.469 176.094 0.116 0.000 1.035 132 V CA -0.725 61.681 62.300 0.176 0.000 0.873 132 V CB 2.020 34.051 31.823 0.345 0.000 0.992 132 V HN 0.831 nan 8.190 nan 0.000 0.428 133 K N 4.074 124.506 120.400 0.054 0.000 2.378 133 K HA 0.558 4.878 4.320 0.000 0.000 0.252 133 K C -1.187 175.354 176.600 -0.098 0.000 0.931 133 K CA -0.498 55.743 56.287 -0.076 0.000 0.794 133 K CB 2.516 34.969 32.500 -0.077 0.000 1.181 133 K HN 0.725 nan 8.250 nan 0.000 0.425 134 Y N -1.857 118.328 120.300 -0.191 0.000 2.549 134 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 134 Y C 0.304 176.035 175.900 -0.281 0.000 1.053 134 Y CA -1.239 56.767 58.100 -0.158 0.000 1.105 134 Y CB 1.884 40.282 38.460 -0.104 0.000 1.258 134 Y HN 0.748 nan 8.280 nan 0.000 0.478 135 G N 1.213 109.924 108.800 -0.147 0.000 2.906 135 G HA2 -0.059 3.902 3.960 0.000 0.000 0.686 135 G HA3 -0.059 3.902 3.960 0.000 0.000 0.686 135 G C -0.199 174.704 174.900 0.005 0.000 1.170 135 G CA -0.437 44.605 45.100 -0.097 0.000 0.775 135 G HN 1.554 nan 8.290 nan 0.000 0.630 136 L N -0.100 121.171 121.223 0.080 0.000 2.042 136 L HA -0.029 4.311 4.340 0.000 0.000 0.210 136 L C 2.325 179.316 176.870 0.202 0.000 1.076 136 L CA 2.159 57.075 54.840 0.127 0.000 0.749 136 L CB -0.501 41.628 42.059 0.117 0.000 0.893 136 L HN 0.531 nan 8.230 nan 0.000 0.432 137 N N 0.122 118.931 118.700 0.182 0.000 2.120 137 N HA -0.194 4.546 4.740 0.000 0.000 0.188 137 N C 1.855 177.418 175.510 0.088 0.000 1.024 137 N CA 2.044 55.161 53.050 0.112 0.000 0.852 137 N CB -0.603 37.902 38.487 0.031 0.000 1.003 137 N HN 0.598 nan 8.380 nan 0.000 0.424 138 H N 0.368 119.401 119.070 -0.061 0.000 2.389 138 H HA 0.040 4.596 4.556 0.000 0.000 0.299 138 H C 2.186 177.488 175.328 -0.043 0.000 1.081 138 H CA 0.755 56.753 56.048 -0.085 0.000 1.345 138 H CB -0.278 29.377 29.762 -0.180 0.000 1.393 138 H HN -0.053 nan 8.280 nan 0.000 0.520 139 V N -0.214 119.775 119.914 0.125 0.000 2.343 139 V HA -0.207 3.913 4.120 0.000 0.000 0.247 139 V C 2.426 178.578 176.094 0.096 0.000 1.051 139 V CA 1.553 63.906 62.300 0.088 0.000 1.036 139 V CB -0.566 31.301 31.823 0.073 0.000 0.654 139 V HN 0.319 nan 8.190 nan 0.000 0.451 140 V N 0.087 120.081 119.914 0.134 0.000 2.358 140 V HA -0.207 3.913 4.120 0.000 0.000 0.246 140 V C 2.565 178.685 176.094 0.043 0.000 1.047 140 V CA 2.212 64.587 62.300 0.124 0.000 1.035 140 V CB -0.358 31.563 31.823 0.163 0.000 0.658 140 V HN 0.515 nan 8.190 nan 0.000 0.452 141 A N -0.340 122.490 122.820 0.017 0.000 1.898 141 A HA -0.089 4.231 4.320 0.000 0.000 0.216 141 A C 2.123 179.707 177.584 0.001 0.000 1.181 141 A CA 1.677 53.706 52.037 -0.013 0.000 0.620 141 A CB -0.533 18.441 19.000 -0.043 0.000 0.819 141 A HN 0.466 nan 8.150 nan 0.000 0.442 142 L N -0.027 121.207 121.223 0.018 0.000 2.141 142 L HA -0.116 4.224 4.340 0.000 0.000 0.209 142 L C 2.415 179.301 176.870 0.027 0.000 1.094 142 L CA 1.244 56.096 54.840 0.020 0.000 0.763 142 L CB -0.998 41.079 42.059 0.029 0.000 0.908 142 L HN 0.363 nan 8.230 nan 0.000 0.437 143 I N -0.108 120.485 120.570 0.038 0.000 2.252 143 I HA -0.246 3.924 4.170 0.000 0.000 0.245 143 I C 2.357 178.492 176.117 0.030 0.000 1.102 143 I CA 1.136 62.462 61.300 0.043 0.000 1.385 143 I CB -0.623 37.411 38.000 0.057 0.000 1.064 143 I HN 0.360 nan 8.210 nan 0.000 0.414 144 E N 0.789 120.999 120.200 0.018 0.000 2.150 144 E HA -0.203 4.147 4.350 0.000 0.000 0.193 144 E C 1.733 178.335 176.600 0.003 0.000 0.985 144 E CA 1.103 57.507 56.400 0.006 0.000 0.814 144 E CB -0.233 29.460 29.700 -0.011 0.000 0.752 144 E HN 0.577 nan 8.360 nan 0.000 0.466 145 N N 0.652 119.353 118.700 0.002 0.000 2.396 145 N HA -0.081 4.659 4.740 0.000 0.000 0.180 145 N C 0.229 175.744 175.510 0.008 0.000 1.028 145 N CA 0.525 53.576 53.050 0.001 0.000 0.893 145 N CB 0.076 38.561 38.487 -0.004 0.000 0.967 145 N HN -0.008 nan 8.380 nan 0.000 0.440 146 K N -1.129 119.281 120.400 0.017 0.000 3.339 146 K HA -0.201 4.119 4.320 0.000 0.000 0.299 146 K C 0.055 176.668 176.600 0.022 0.000 1.270 146 K CA 0.407 56.707 56.287 0.023 0.000 0.875 146 K CB -0.437 32.075 32.500 0.021 0.000 1.298 146 K HN 0.045 nan 8.250 nan 0.000 0.485 147 K N -0.646 119.766 120.400 0.019 0.000 2.211 147 K HA 0.132 4.452 4.320 0.000 0.000 0.201 147 K C 0.817 177.432 176.600 0.024 0.000 1.052 147 K CA 1.028 57.325 56.287 0.017 0.000 0.973 147 K CB 0.072 32.577 32.500 0.009 0.000 0.766 147 K HN 0.352 nan 8.250 nan 0.000 0.466 148 A N 2.430 125.269 122.820 0.031 0.000 2.524 148 A HA 0.023 4.343 4.320 0.000 0.000 0.250 148 A C 0.897 178.508 177.584 0.045 0.000 1.078 148 A CA 0.175 52.236 52.037 0.040 0.000 0.761 148 A CB 0.187 19.217 19.000 0.051 0.000 1.012 148 A HN 0.175 nan 8.150 nan 0.000 0.500 149 K N 0.536 120.963 120.400 0.045 0.000 2.243 149 K HA 0.198 4.518 4.320 0.000 0.000 0.201 149 K C -0.346 176.286 176.600 0.052 0.000 1.051 149 K CA 0.710 57.024 56.287 0.045 0.000 0.970 149 K CB -0.028 32.496 32.500 0.041 0.000 0.755 149 K HN 0.576 nan 8.250 nan 0.000 0.465 150 L N -0.397 120.862 121.223 0.060 0.000 2.781 150 L HA 0.177 4.517 4.340 0.000 0.000 0.256 150 L C -1.590 175.326 176.870 0.077 0.000 0.930 150 L CA -0.820 54.060 54.840 0.068 0.000 0.967 150 L CB 1.776 43.866 42.059 0.052 0.000 1.551 150 L HN -0.104 nan 8.230 nan 0.000 0.445 151 V N 1.987 121.961 119.914 0.099 0.000 3.019 151 V HA 0.795 4.916 4.120 0.000 0.000 0.317 151 V C -1.035 175.125 176.094 0.110 0.000 1.094 151 V CA -0.798 61.562 62.300 0.101 0.000 1.000 151 V CB 1.988 33.874 31.823 0.104 0.000 1.060 151 V HN 0.823 nan 8.190 nan 0.000 0.443 152 L N 2.210 123.489 121.223 0.093 0.000 2.381 152 L HA 0.689 5.029 4.340 0.000 0.000 0.268 152 L C -0.962 175.955 176.870 0.078 0.000 0.997 152 L CA -0.589 54.308 54.840 0.094 0.000 0.818 152 L CB 2.063 44.165 42.059 0.072 0.000 1.310 152 L HN 0.676 nan 8.230 nan 0.000 0.416 153 I N 2.114 122.737 120.570 0.089 0.000 2.646 153 I HA 0.563 4.733 4.170 0.000 0.000 0.299 153 I C -0.135 176.005 176.117 0.038 0.000 1.036 153 I CA -0.625 60.696 61.300 0.034 0.000 1.074 153 I CB 2.197 40.225 38.000 0.048 0.000 1.258 153 I HN 0.603 nan 8.210 nan 0.000 0.430 154 A N 4.056 126.864 122.820 -0.020 0.000 2.310 154 A HA 0.404 4.724 4.320 0.000 0.000 0.299 154 A C 0.376 177.914 177.584 -0.078 0.000 1.147 154 A CA -0.412 51.615 52.037 -0.017 0.000 0.818 154 A CB 0.254 19.239 19.000 -0.024 0.000 1.096 154 A HN 0.919 nan 8.150 nan 0.000 0.495 155 N N 0.426 119.127 118.700 0.002 0.000 2.135 155 N HA -0.113 4.627 4.740 0.000 0.000 0.186 155 N C -0.140 175.307 175.510 -0.106 0.000 1.027 155 N CA 0.945 54.002 53.050 0.011 0.000 0.849 155 N CB 0.035 38.662 38.487 0.232 0.000 1.002 155 N HN 0.817 nan 8.380 nan 0.000 0.425 156 D N 1.564 121.943 120.400 -0.035 0.000 2.455 156 D HA 0.151 4.791 4.640 0.000 0.000 0.234 156 D C -1.453 174.806 176.300 -0.069 0.000 1.224 156 D CA 0.053 54.035 54.000 -0.030 0.000 0.999 156 D CB 0.225 41.028 40.800 0.005 0.000 1.072 156 D HN -0.201 nan 8.370 nan 0.000 0.514 157 V N 3.383 123.227 119.914 -0.116 0.000 2.569 157 V HA 0.380 4.500 4.120 0.000 0.000 0.301 157 V C -0.699 175.335 176.094 -0.099 0.000 1.044 157 V CA -0.888 61.339 62.300 -0.121 0.000 0.874 157 V CB 2.141 33.853 31.823 -0.185 0.000 1.002 157 V HN 0.345 nan 8.190 nan 0.000 0.424 158 D N 5.051 125.415 120.400 -0.060 0.000 2.386 158 D HA 0.551 5.191 4.640 0.000 0.000 0.247 158 D C -2.612 173.669 176.300 -0.032 0.000 1.336 158 D CA -0.533 53.440 54.000 -0.045 0.000 0.976 158 D CB 2.432 43.220 40.800 -0.020 0.000 1.257 158 D HN 0.383 nan 8.370 nan 0.000 0.570 159 P HA 0.375 nan 4.420 nan 0.000 0.287 159 P C 0.813 178.076 177.300 -0.061 0.000 1.270 159 P CA -0.607 62.473 63.100 -0.033 0.000 0.844 159 P CB 1.646 33.335 31.700 -0.017 0.000 1.068 160 I N 0.908 121.439 120.570 -0.064 0.000 2.614 160 I HA -0.211 3.959 4.170 0.000 0.000 0.258 160 I C 1.905 177.950 176.117 -0.120 0.000 1.189 160 I CA 1.273 62.510 61.300 -0.106 0.000 1.462 160 I CB -0.441 37.515 38.000 -0.073 0.000 1.092 160 I HN 0.529 nan 8.210 nan 0.000 0.442 161 E N 1.089 121.248 120.200 -0.068 0.000 2.478 161 E HA -0.029 4.321 4.350 0.000 0.000 0.194 161 E C 2.010 178.585 176.600 -0.041 0.000 1.045 161 E CA 0.209 56.585 56.400 -0.039 0.000 0.868 161 E CB -0.091 29.616 29.700 0.012 0.000 0.885 161 E HN 0.477 nan 8.360 nan 0.000 0.505 162 L N 0.578 121.741 121.223 -0.100 0.000 2.056 162 L HA -0.089 4.251 4.340 0.000 0.000 0.207 162 L C 2.444 178.940 176.870 -0.624 0.000 1.078 162 L CA 0.713 55.461 54.840 -0.153 0.000 0.749 162 L CB -0.288 41.711 42.059 -0.102 0.000 0.901 162 L HN 0.116 nan 8.230 nan 0.000 0.433 163 V N -0.933 118.656 119.914 -0.543 0.000 3.052 163 V HA -0.079 4.041 4.120 0.000 0.000 0.254 163 V C 2.268 177.945 176.094 -0.695 0.000 1.100 163 V CA 0.572 62.488 62.300 -0.641 0.000 1.112 163 V CB 0.735 32.298 31.823 -0.434 0.000 0.738 163 V HN 0.142 nan 8.190 nan 0.000 0.469 164 V N 1.420 121.033 119.914 -0.501 0.000 2.380 164 V HA -0.305 3.815 4.120 0.000 0.000 0.251 164 V C 2.235 178.237 176.094 -0.153 0.000 1.063 164 V CA 2.870 65.027 62.300 -0.238 0.000 1.055 164 V CB -0.955 30.818 31.823 -0.083 0.000 0.657 164 V HN 0.765 nan 8.190 nan 0.000 0.455 165 F N -0.663 119.241 119.950 -0.077 0.000 2.102 165 F HA -0.163 4.364 4.527 0.000 0.000 0.298 165 F C 2.183 177.924 175.800 -0.098 0.000 1.105 165 F CA 1.381 59.334 58.000 -0.077 0.000 1.239 165 F CB -1.361 37.604 39.000 -0.058 0.000 0.991 165 F HN 0.127 nan 8.300 nan 0.000 0.474 166 L N 2.179 123.378 121.223 -0.041 0.000 2.046 166 L HA -0.040 4.300 4.340 0.000 0.000 0.208 166 L C -0.435 176.322 176.870 -0.188 0.000 1.077 166 L CA 1.892 56.698 54.840 -0.058 0.000 0.747 166 L CB -1.967 40.021 42.059 -0.119 0.000 0.896 166 L HN -0.028 nan 8.230 nan 0.000 0.432 167 P HA -0.203 nan 4.420 nan 0.000 0.216 167 P C 1.426 178.562 177.300 -0.273 0.000 1.153 167 P CA 2.228 65.007 63.100 -0.535 0.000 0.858 167 P CB -0.166 31.294 31.700 -0.400 0.000 0.789 168 A N -0.424 122.274 122.820 -0.203 0.000 1.873 168 A HA -0.141 4.179 4.320 0.000 0.000 0.215 168 A C 2.284 179.856 177.584 -0.019 0.000 1.186 168 A CA 1.380 53.320 52.037 -0.161 0.000 0.616 168 A CB -1.602 17.285 19.000 -0.188 0.000 0.823 168 A HN 0.137 nan 8.150 nan 0.000 0.442 169 L N 0.649 121.868 121.223 -0.008 0.000 2.027 169 L HA -0.190 4.150 4.340 0.000 0.000 0.206 169 L C 2.811 179.710 176.870 0.047 0.000 1.074 169 L CA 2.410 57.269 54.840 0.031 0.000 0.745 169 L CB -0.755 41.341 42.059 0.062 0.000 0.898 169 L HN 0.685 nan 8.230 nan 0.000 0.433 170 C N -2.075 117.246 119.300 0.035 0.000 2.435 170 C HA -0.067 4.393 4.460 0.000 0.000 0.279 170 C C 2.612 177.682 174.990 0.133 0.000 1.321 170 C CA 0.442 59.507 59.018 0.079 0.000 1.752 170 C CB -1.209 26.581 27.740 0.084 0.000 1.959 170 C HN 0.412 nan 8.230 nan 0.000 0.500 171 K N 1.328 121.832 120.400 0.173 0.000 2.209 171 K HA -0.025 4.295 4.320 0.000 0.000 0.204 171 K C 2.182 178.879 176.600 0.163 0.000 1.048 171 K CA 1.316 57.741 56.287 0.230 0.000 0.940 171 K CB -0.205 32.523 32.500 0.379 0.000 0.729 171 K HN 0.609 nan 8.250 nan 0.000 0.451 172 K N -0.820 119.652 120.400 0.119 0.000 2.062 172 K HA -0.059 4.261 4.320 0.000 0.000 0.205 172 K C 1.788 178.431 176.600 0.072 0.000 1.051 172 K CA 1.464 57.803 56.287 0.086 0.000 0.941 172 K CB -0.059 32.477 32.500 0.059 0.000 0.719 172 K HN 0.024 nan 8.250 nan 0.000 0.440 173 M N -0.735 118.907 119.600 0.071 0.000 2.394 173 M HA 0.059 4.539 4.480 0.000 0.000 0.264 173 M C 1.106 177.448 176.300 0.070 0.000 1.073 173 M CA 1.122 56.459 55.300 0.062 0.000 1.111 173 M CB -0.003 32.631 32.600 0.057 0.000 1.401 173 M HN 0.418 nan 8.290 nan 0.000 0.448 174 G N -0.034 108.820 108.800 0.091 0.000 2.137 174 G HA2 -0.167 3.794 3.960 0.000 0.000 0.237 174 G HA3 -0.167 3.794 3.960 0.000 0.000 0.237 174 G C -0.117 174.839 174.900 0.092 0.000 1.002 174 G CA 0.049 45.203 45.100 0.090 0.000 0.702 174 G HN 0.348 nan 8.290 nan 0.000 0.515 175 V N 2.173 122.153 119.914 0.110 0.000 2.432 175 V HA 0.497 4.617 4.120 0.000 0.000 0.275 175 V C -1.040 175.152 176.094 0.164 0.000 1.043 175 V CA -1.467 60.901 62.300 0.113 0.000 0.925 175 V CB 1.372 33.254 31.823 0.099 0.000 0.985 175 V HN 0.263 nan 8.190 nan 0.000 0.466 176 P HA 0.349 nan 4.420 nan 0.000 0.277 176 P C -1.519 175.878 177.300 0.162 0.000 1.240 176 P CA -0.123 63.042 63.100 0.107 0.000 0.798 176 P CB 0.712 32.430 31.700 0.031 0.000 0.979 177 Y N -1.119 119.197 120.300 0.026 0.000 2.524 177 Y HA 0.791 5.341 4.550 0.000 0.000 0.347 177 Y C -1.322 174.582 175.900 0.007 0.000 1.005 177 Y CA -1.965 56.146 58.100 0.018 0.000 1.025 177 Y CB 0.813 39.281 38.460 0.014 0.000 1.275 177 Y HN 0.550 nan 8.280 nan 0.000 0.460 178 A N 3.580 126.451 122.820 0.085 0.000 2.340 178 A HA 0.813 5.133 4.320 0.000 0.000 0.331 178 A C -0.822 176.850 177.584 0.147 0.000 1.140 178 A CA -0.985 51.077 52.037 0.042 0.000 0.801 178 A CB 0.615 19.645 19.000 0.049 0.000 1.234 178 A HN 0.999 nan 8.150 nan 0.000 0.469 179 I N 0.899 121.556 120.570 0.144 0.000 2.371 179 I HA 0.582 4.752 4.170 0.000 0.000 0.282 179 I C -0.352 175.857 176.117 0.153 0.000 1.031 179 I CA -0.810 60.611 61.300 0.202 0.000 1.180 179 I CB 1.019 39.200 38.000 0.301 0.000 1.336 179 I HN 0.299 nan 8.210 nan 0.000 0.467 180 V N 7.219 127.201 119.914 0.114 0.000 2.881 180 V HA 0.194 4.314 4.120 0.000 0.000 0.303 180 V C 1.472 177.615 176.094 0.082 0.000 1.070 180 V CA -0.178 62.171 62.300 0.081 0.000 1.074 180 V CB 1.512 33.370 31.823 0.058 0.000 1.012 180 V HN 0.933 nan 8.190 nan 0.000 0.482 181 K N 4.128 124.565 120.400 0.063 0.000 2.097 181 K HA 0.129 4.449 4.320 0.000 0.000 0.205 181 K C 0.750 177.379 176.600 0.048 0.000 1.050 181 K CA 1.103 57.426 56.287 0.061 0.000 0.938 181 K CB -0.164 32.361 32.500 0.042 0.000 0.718 181 K HN 0.705 nan 8.250 nan 0.000 0.442 182 G N 0.764 109.583 108.800 0.033 0.000 2.524 182 G HA2 0.214 4.175 3.960 0.000 0.000 0.310 182 G HA3 0.214 4.175 3.960 0.000 0.000 0.310 182 G C -0.327 174.582 174.900 0.015 0.000 1.279 182 G CA -0.670 44.443 45.100 0.022 0.000 0.974 182 G HN -0.040 nan 8.290 nan 0.000 0.484 183 K N 0.904 121.308 120.400 0.006 0.000 2.057 183 K HA -0.077 4.244 4.320 0.000 0.000 0.207 183 K C 2.602 179.206 176.600 0.007 0.000 1.049 183 K CA 1.546 57.833 56.287 0.001 0.000 0.931 183 K CB -0.093 32.404 32.500 -0.005 0.000 0.714 183 K HN 0.496 nan 8.250 nan 0.000 0.440 184 A N 1.535 124.360 122.820 0.008 0.000 1.933 184 A HA -0.139 4.182 4.320 0.000 0.000 0.218 184 A C 2.039 179.626 177.584 0.004 0.000 1.175 184 A CA 1.077 53.117 52.037 0.005 0.000 0.628 184 A CB -0.365 18.638 19.000 0.005 0.000 0.814 184 A HN 0.241 nan 8.150 nan 0.000 0.444 185 R N -1.122 119.383 120.500 0.008 0.000 2.081 185 R HA -0.118 4.222 4.340 0.000 0.000 0.235 185 R C 2.077 178.383 176.300 0.011 0.000 1.131 185 R CA 1.467 57.572 56.100 0.009 0.000 0.960 185 R CB -0.820 29.489 30.300 0.015 0.000 0.856 185 R HN 0.512 nan 8.270 nan 0.000 0.436 186 L N 0.648 121.881 121.223 0.016 0.000 2.083 186 L HA -0.018 4.323 4.340 0.000 0.000 0.209 186 L C 2.125 179.007 176.870 0.020 0.000 1.083 186 L CA 2.018 56.871 54.840 0.023 0.000 0.752 186 L CB -1.014 41.061 42.059 0.027 0.000 0.899 186 L HN 0.175 nan 8.230 nan 0.000 0.433 187 G N -1.873 106.932 108.800 0.009 0.000 2.418 187 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 187 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 187 G C 1.431 176.313 174.900 -0.029 0.000 1.158 187 G CA 1.151 46.245 45.100 -0.010 0.000 0.771 187 G HN 0.425 nan 8.290 nan 0.000 0.545 188 T N 1.735 116.277 114.554 -0.019 0.000 2.708 188 T HA -0.042 4.308 4.350 0.000 0.000 0.266 188 T C 2.310 176.998 174.700 -0.020 0.000 1.037 188 T CA 0.754 62.840 62.100 -0.023 0.000 1.146 188 T CB -0.145 68.714 68.868 -0.015 0.000 0.865 188 T HN 0.005 nan 8.240 nan 0.000 0.435 189 L N 1.790 123.009 121.223 -0.006 0.000 2.141 189 L HA 0.003 4.343 4.340 0.000 0.000 0.209 189 L C 2.765 179.636 176.870 0.002 0.000 1.094 189 L CA 1.332 56.171 54.840 -0.001 0.000 0.763 189 L CB -1.676 40.389 42.059 0.010 0.000 0.908 189 L HN 0.319 nan 8.230 nan 0.000 0.437 190 V N -2.692 117.227 119.914 0.009 0.000 3.380 190 V HA 0.065 4.185 4.120 0.000 0.000 0.268 190 V C 0.773 176.855 176.094 -0.020 0.000 1.168 190 V CA 0.341 62.657 62.300 0.026 0.000 1.156 190 V CB -0.752 31.115 31.823 0.072 0.000 0.785 190 V HN 0.613 nan 8.190 nan 0.000 0.487 191 N N -0.075 118.594 118.700 -0.052 0.000 2.815 191 N HA -0.175 4.565 4.740 0.000 0.000 0.248 191 N C 0.067 175.497 175.510 -0.133 0.000 1.110 191 N CA 1.315 54.319 53.050 -0.075 0.000 0.699 191 N CB -1.150 37.301 38.487 -0.060 0.000 1.040 191 N HN 0.768 nan 8.380 nan 0.000 0.555 192 Q N 0.774 120.469 119.800 -0.175 0.000 2.212 192 Q HA 0.389 4.729 4.340 0.000 0.000 0.238 192 Q C 1.012 176.924 176.000 -0.148 0.000 0.955 192 Q CA -0.108 55.540 55.803 -0.257 0.000 0.906 192 Q CB 0.936 29.491 28.738 -0.304 0.000 1.215 192 Q HN 0.127 nan 8.270 nan 0.000 0.478 193 K N -0.326 119.989 120.400 -0.141 0.000 2.366 193 K HA 0.156 4.476 4.320 0.000 0.000 0.198 193 K C 0.005 176.571 176.600 -0.056 0.000 1.044 193 K CA 0.836 57.075 56.287 -0.082 0.000 0.973 193 K CB 0.383 32.843 32.500 -0.066 0.000 0.767 193 K HN 0.569 nan 8.250 nan 0.000 0.475 194 T N -1.074 113.443 114.554 -0.062 0.000 2.716 194 T HA 0.299 4.649 4.350 0.000 0.000 0.286 194 T C -0.491 174.192 174.700 -0.029 0.000 1.052 194 T CA -0.961 61.119 62.100 -0.033 0.000 1.024 194 T CB 1.422 70.279 68.868 -0.018 0.000 1.349 194 T HN 0.086 nan 8.240 nan 0.000 0.525 195 S N 0.007 115.703 115.700 -0.006 0.000 2.614 195 S HA 0.708 5.178 4.470 0.000 0.000 0.265 195 S C -0.281 174.330 174.600 0.018 0.000 1.303 195 S CA -0.782 57.420 58.200 0.002 0.000 1.000 195 S CB 0.582 63.787 63.200 0.007 0.000 0.935 195 S HN 1.108 nan 8.310 nan 0.000 0.551 196 A N 1.430 124.265 122.820 0.025 0.000 2.343 196 A HA 0.639 4.959 4.320 0.000 0.000 0.308 196 A C 0.606 178.208 177.584 0.029 0.000 1.092 196 A CA -0.942 51.126 52.037 0.052 0.000 0.751 196 A CB 1.207 20.250 19.000 0.071 0.000 1.203 196 A HN 0.793 nan 8.150 nan 0.000 0.452 197 V N 1.201 121.127 119.914 0.021 0.000 2.358 197 V HA 0.186 4.306 4.120 0.000 0.000 0.246 197 V C 1.330 177.406 176.094 -0.031 0.000 1.047 197 V CA 2.262 64.551 62.300 -0.017 0.000 1.035 197 V CB -0.892 30.912 31.823 -0.030 0.000 0.658 197 V HN 1.185 nan 8.190 nan 0.000 0.452 198 A N -1.650 121.169 122.820 -0.001 0.000 2.593 198 A HA 0.941 5.261 4.320 0.000 0.000 0.290 198 A C -0.884 176.722 177.584 0.038 0.000 1.126 198 A CA 0.039 52.079 52.037 0.004 0.000 0.695 198 A CB 1.715 20.705 19.000 -0.016 0.000 1.290 198 A HN 0.778 nan 8.150 nan 0.000 0.414 199 A N -0.614 122.234 122.820 0.046 0.000 2.599 199 A HA 0.860 5.180 4.320 0.000 0.000 0.290 199 A C -1.649 175.971 177.584 0.060 0.000 1.101 199 A CA -0.096 51.979 52.037 0.063 0.000 0.674 199 A CB 1.036 20.085 19.000 0.082 0.000 1.277 199 A HN 2.338 nan 8.150 nan 0.000 0.419 200 L N -2.007 119.254 121.223 0.063 0.000 2.465 200 L HA 0.938 5.278 4.340 0.000 0.000 0.257 200 L C -0.250 176.664 176.870 0.073 0.000 0.988 200 L CA -0.343 54.535 54.840 0.063 0.000 0.827 200 L CB 1.694 43.786 42.059 0.054 0.000 1.397 200 L HN 0.910 nan 8.230 nan 0.000 0.410 201 T N -1.848 112.748 114.554 0.070 0.000 2.770 201 T HA 0.578 4.928 4.350 0.000 0.000 0.283 201 T C -0.473 174.262 174.700 0.058 0.000 0.988 201 T CA -0.418 61.727 62.100 0.076 0.000 0.957 201 T CB 1.267 70.181 68.868 0.076 0.000 0.930 201 T HN 0.881 nan 8.240 nan 0.000 0.443 202 E N 3.915 124.144 120.200 0.048 0.000 2.102 202 E HA 0.452 4.802 4.350 0.000 0.000 0.263 202 E C -0.895 175.720 176.600 0.025 0.000 0.894 202 E CA -0.754 55.663 56.400 0.028 0.000 0.746 202 E CB 1.005 30.709 29.700 0.006 0.000 1.129 202 E HN 0.764 nan 8.360 nan 0.000 0.416 203 V N 2.577 122.511 119.914 0.033 0.000 3.379 203 V HA -0.249 3.871 4.120 0.000 0.000 0.484 203 V C 0.261 176.392 176.094 0.061 0.000 0.682 203 V CA 0.836 63.158 62.300 0.037 0.000 2.029 203 V CB -0.639 31.197 31.823 0.022 0.000 2.475 203 V HN 0.858 nan 8.190 nan 0.000 0.502 204 R N 3.024 123.559 120.500 0.058 0.000 2.544 204 R HA 0.946 5.286 4.340 0.000 0.000 0.205 204 R C 0.109 176.449 176.300 0.067 0.000 1.324 204 R CA 0.240 56.378 56.100 0.063 0.000 1.008 204 R CB 0.868 31.197 30.300 0.047 0.000 2.138 204 R HN 2.125 nan 8.270 nan 0.000 0.514 205 A N 0.288 123.139 122.820 0.052 0.000 2.512 205 A HA 0.365 4.685 4.320 0.000 0.000 0.290 205 A C -1.019 176.585 177.584 0.033 0.000 1.041 205 A CA -0.248 51.818 52.037 0.047 0.000 0.911 205 A CB 0.647 19.679 19.000 0.055 0.000 1.407 205 A HN 0.690 nan 8.150 nan 0.000 0.398 206 E N 0.529 120.746 120.200 0.028 0.000 3.426 206 E HA -0.216 4.134 4.350 0.000 0.000 0.291 206 E C -0.200 176.412 176.600 0.019 0.000 0.898 206 E CA 1.727 58.140 56.400 0.021 0.000 0.970 206 E CB -0.825 28.886 29.700 0.019 0.000 1.489 206 E HN 0.829 nan 8.360 nan 0.000 0.461 207 D N -0.016 120.396 120.400 0.021 0.000 2.434 207 D HA 0.274 4.914 4.640 0.000 0.000 0.275 207 D C 0.568 176.879 176.300 0.019 0.000 1.172 207 D CA -0.153 53.858 54.000 0.018 0.000 0.916 207 D CB 0.690 41.502 40.800 0.019 0.000 1.041 207 D HN -0.110 nan 8.370 nan 0.000 0.501 208 E N 1.297 121.507 120.200 0.016 0.000 2.079 208 E HA 0.153 4.503 4.350 0.000 0.000 0.191 208 E C 1.932 178.540 176.600 0.013 0.000 0.961 208 E CA 0.990 57.400 56.400 0.016 0.000 0.823 208 E CB 0.033 29.741 29.700 0.014 0.000 0.789 208 E HN 0.475 nan 8.360 nan 0.000 0.459 209 A N 0.915 123.742 122.820 0.011 0.000 1.873 209 A HA -0.011 4.309 4.320 0.000 0.000 0.215 209 A C 2.322 179.911 177.584 0.008 0.000 1.186 209 A CA 1.878 53.920 52.037 0.008 0.000 0.616 209 A CB -0.870 18.134 19.000 0.007 0.000 0.823 209 A HN 0.262 nan 8.150 nan 0.000 0.442 210 A N -0.568 122.258 122.820 0.009 0.000 1.930 210 A HA 0.019 4.339 4.320 0.000 0.000 0.217 210 A C 2.150 179.740 177.584 0.011 0.000 1.175 210 A CA 1.601 53.644 52.037 0.009 0.000 0.627 210 A CB -0.589 18.417 19.000 0.010 0.000 0.815 210 A HN 0.705 nan 8.150 nan 0.000 0.443 211 L N -0.345 120.886 121.223 0.014 0.000 2.056 211 L HA -0.033 4.307 4.340 0.000 0.000 0.207 211 L C 2.618 179.495 176.870 0.013 0.000 1.078 211 L CA 2.133 56.983 54.840 0.017 0.000 0.749 211 L CB -0.531 41.541 42.059 0.022 0.000 0.901 211 L HN 0.307 nan 8.230 nan 0.000 0.433 212 A N -0.638 122.188 122.820 0.010 0.000 1.933 212 A HA -0.224 4.096 4.320 0.000 0.000 0.218 212 A C 2.456 180.041 177.584 0.002 0.000 1.175 212 A CA 1.827 53.868 52.037 0.007 0.000 0.628 212 A CB -0.631 18.373 19.000 0.007 0.000 0.814 212 A HN 0.470 nan 8.150 nan 0.000 0.444 213 K N -0.498 119.903 120.400 0.002 0.000 2.057 213 K HA -0.082 4.238 4.320 0.000 0.000 0.207 213 K C 1.790 178.388 176.600 -0.003 0.000 1.049 213 K CA 1.113 57.399 56.287 -0.001 0.000 0.931 213 K CB -0.229 32.272 32.500 0.001 0.000 0.714 213 K HN 0.374 nan 8.250 nan 0.000 0.440 214 L N 1.062 122.285 121.223 0.001 0.000 2.141 214 L HA -0.122 4.219 4.340 0.000 0.000 0.209 214 L C 2.365 179.229 176.870 -0.010 0.000 1.094 214 L CA 0.979 55.819 54.840 -0.000 0.000 0.763 214 L CB -0.658 41.407 42.059 0.009 0.000 0.908 214 L HN 0.042 nan 8.230 nan 0.000 0.437 215 V N -1.253 118.657 119.914 -0.008 0.000 2.358 215 V HA -0.244 3.876 4.120 0.000 0.000 0.246 215 V C 2.733 178.809 176.094 -0.031 0.000 1.047 215 V CA 1.748 64.039 62.300 -0.016 0.000 1.035 215 V CB -0.373 31.449 31.823 -0.002 0.000 0.658 215 V HN 0.406 nan 8.190 nan 0.000 0.452 216 S N -0.555 115.130 115.700 -0.025 0.000 2.368 216 S HA -0.215 4.255 4.470 0.000 0.000 0.225 216 S C 2.112 176.684 174.600 -0.045 0.000 1.030 216 S CA 2.262 60.442 58.200 -0.032 0.000 0.999 216 S CB -0.350 62.836 63.200 -0.023 0.000 0.844 216 S HN 0.688 nan 8.310 nan 0.000 0.459 217 T N 1.707 116.238 114.554 -0.039 0.000 2.788 217 T HA -0.011 4.339 4.350 0.000 0.000 0.268 217 T C 1.637 176.294 174.700 -0.072 0.000 1.044 217 T CA 1.242 63.315 62.100 -0.044 0.000 1.139 217 T CB -0.278 68.580 68.868 -0.018 0.000 0.867 217 T HN 0.271 nan 8.240 nan 0.000 0.454 218 I N 2.155 122.683 120.570 -0.070 0.000 2.252 218 I HA -0.133 4.037 4.170 0.000 0.000 0.245 218 I C 2.094 178.133 176.117 -0.129 0.000 1.102 218 I CA 1.393 62.631 61.300 -0.104 0.000 1.385 218 I CB -0.314 37.620 38.000 -0.112 0.000 1.064 218 I HN 0.376 nan 8.210 nan 0.000 0.414 219 D N 0.126 120.466 120.400 -0.101 0.000 2.264 219 D HA -0.133 4.508 4.640 0.000 0.000 0.208 219 D C 1.988 178.217 176.300 -0.119 0.000 0.966 219 D CA 1.077 55.023 54.000 -0.090 0.000 0.864 219 D CB -0.293 40.470 40.800 -0.062 0.000 0.933 219 D HN 0.284 nan 8.370 nan 0.000 0.499 220 A N 1.215 123.958 122.820 -0.130 0.000 1.968 220 A HA -0.194 4.126 4.320 0.000 0.000 0.217 220 A C 2.112 179.545 177.584 -0.251 0.000 1.169 220 A CA 1.370 53.316 52.037 -0.151 0.000 0.638 220 A CB -0.862 18.070 19.000 -0.113 0.000 0.812 220 A HN 0.553 nan 8.150 nan 0.000 0.446 221 N N -2.279 116.205 118.700 -0.359 0.000 2.395 221 N HA 0.023 4.763 4.740 0.000 0.000 0.175 221 N C 0.066 175.301 175.510 -0.458 0.000 1.029 221 N CA 0.590 53.208 53.050 -0.719 0.000 0.897 221 N CB 0.169 37.947 38.487 -1.181 0.000 0.991 221 N HN 0.449 nan 8.380 nan 0.000 0.441 222 F N 0.351 120.079 119.950 -0.370 0.000 3.228 222 F HA 0.559 5.086 4.527 0.000 0.000 0.385 222 F C 0.359 176.011 175.800 -0.247 0.000 1.247 222 F CA -0.898 56.940 58.000 -0.271 0.000 1.211 222 F CB 0.950 39.814 39.000 -0.228 0.000 1.719 222 F HN -0.007 nan 8.300 nan 0.000 0.630 223 A N 2.511 125.192 122.820 -0.230 0.000 2.066 223 A HA 0.015 4.335 4.320 0.000 0.000 0.218 223 A C 0.838 178.271 177.584 -0.252 0.000 1.157 223 A CA 0.589 52.521 52.037 -0.175 0.000 0.670 223 A CB -0.453 18.431 19.000 -0.192 0.000 0.804 223 A HN 0.656 nan 8.150 nan 0.000 0.453 224 D N 0.488 120.485 120.400 -0.672 0.000 2.461 224 D HA 0.123 4.763 4.640 0.000 0.000 0.231 224 D C 0.301 176.264 176.300 -0.561 0.000 1.208 224 D CA 0.845 54.362 54.000 -0.806 0.000 0.879 224 D CB 0.425 40.308 40.800 -1.527 0.000 1.220 224 D HN 0.018 nan 8.370 nan 0.000 0.480 225 K N -0.217 119.917 120.400 -0.444 0.000 2.288 225 K HA 0.379 4.699 4.320 0.000 0.000 0.234 225 K C -0.808 175.547 176.600 -0.408 0.000 1.037 225 K CA -0.621 55.462 56.287 -0.341 0.000 0.914 225 K CB 0.445 32.876 32.500 -0.116 0.000 1.197 225 K HN 0.272 nan 8.250 nan 0.000 0.471 226 Y N 0.450 120.784 120.300 0.056 0.000 2.491 226 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 226 Y C -0.493 175.432 175.900 0.041 0.000 0.969 226 Y CA -0.839 57.308 58.100 0.077 0.000 1.241 226 Y CB 0.981 39.509 38.460 0.113 0.000 1.105 226 Y HN 0.405 nan 8.280 nan 0.000 0.503 227 D N 2.958 123.439 120.400 0.134 0.000 2.467 227 D HA 0.139 4.779 4.640 0.000 0.000 0.220 227 D C -0.409 175.979 176.300 0.146 0.000 1.103 227 D CA -0.242 53.824 54.000 0.110 0.000 0.886 227 D CB 0.564 41.385 40.800 0.035 0.000 1.025 227 D HN 0.327 nan 8.370 nan 0.000 0.514 228 E N 2.019 122.331 120.200 0.186 0.000 2.318 228 E HA 0.194 4.544 4.350 0.000 0.000 0.265 228 E C 0.821 177.500 176.600 0.132 0.000 1.069 228 E CA -0.359 56.155 56.400 0.191 0.000 0.893 228 E CB 2.043 31.842 29.700 0.165 0.000 1.076 228 E HN 0.375 nan 8.360 nan 0.000 0.414 229 V N -1.014 118.974 119.914 0.124 0.000 3.570 229 V HA 0.235 4.355 4.120 0.000 0.000 0.257 229 V C 0.558 176.695 176.094 0.071 0.000 1.272 229 V CA 0.058 62.413 62.300 0.091 0.000 1.079 229 V CB -0.010 31.867 31.823 0.090 0.000 0.829 229 V HN 0.306 nan 8.190 nan 0.000 0.454 230 K N 2.246 122.698 120.400 0.088 0.000 2.285 230 K HA 0.332 4.652 4.320 0.000 0.000 0.286 230 K C 0.232 176.876 176.600 0.074 0.000 1.072 230 K CA -0.520 55.808 56.287 0.068 0.000 0.913 230 K CB 1.019 33.561 32.500 0.069 0.000 1.067 230 K HN 0.060 nan 8.250 nan 0.000 0.479 231 K N 2.976 123.420 120.400 0.074 0.000 2.643 231 K HA -0.152 4.168 4.320 0.000 0.000 0.193 231 K C 0.678 177.396 176.600 0.196 0.000 1.027 231 K CA 0.755 57.115 56.287 0.121 0.000 1.033 231 K CB -0.629 31.945 32.500 0.124 0.000 0.827 231 K HN 0.906 nan 8.250 nan 0.000 0.500 232 H N -4.822 114.300 119.070 0.086 0.000 3.920 232 H HA -0.128 4.428 4.556 0.000 0.000 0.143 232 H C 0.212 175.623 175.328 0.138 0.000 0.676 232 H CA 0.045 56.114 56.048 0.036 0.000 1.179 232 H CB -2.045 27.705 29.762 -0.021 0.000 0.696 232 H HN 0.268 nan 8.280 nan 0.000 0.614 233 W N 3.325 124.186 121.300 -0.732 0.000 1.811 233 W HA 0.236 4.897 4.660 0.000 0.000 0.299 233 W C 0.876 177.147 176.519 -0.413 0.000 1.210 233 W CA 3.711 60.602 57.345 -0.756 0.000 1.628 233 W CB -0.233 29.033 29.460 -0.324 0.000 1.465 233 W HN 0.976 nan 8.180 nan 0.000 0.744 234 G N 0.629 109.032 108.800 -0.661 0.000 2.634 234 G HA2 0.476 4.436 3.960 0.000 0.000 0.568 234 G HA3 0.476 4.436 3.960 0.000 0.000 0.568 234 G C -0.595 173.881 174.900 -0.707 0.000 1.495 234 G CA -0.093 44.752 45.100 -0.425 0.000 0.903 234 G HN 1.667 nan 8.290 nan 0.000 0.646 235 G N 0.009 108.539 108.800 -0.451 0.000 2.341 235 G HA2 0.606 4.566 3.960 0.000 0.000 0.196 235 G HA3 0.606 4.566 3.960 0.000 0.000 0.196 235 G C 1.015 175.761 174.900 -0.257 0.000 1.231 235 G CA 1.373 46.248 45.100 -0.376 0.000 1.155 235 G HN 2.975 nan 8.290 nan 0.000 0.529 236 G N -1.814 106.856 108.800 -0.216 0.000 2.263 236 G HA2 0.404 4.364 3.960 0.000 0.000 0.207 236 G HA3 0.404 4.364 3.960 0.000 0.000 0.207 236 G C 0.588 175.482 174.900 -0.011 0.000 1.072 236 G CA 0.832 45.939 45.100 0.012 0.000 0.800 236 G HN 2.093 nan 8.290 nan 0.000 0.491 237 I N -2.107 118.418 120.570 -0.075 0.000 4.558 237 I HA -0.219 3.951 4.170 0.000 0.000 0.209 237 I C 0.617 176.706 176.117 -0.045 0.000 0.464 237 I CA 1.016 62.280 61.300 -0.060 0.000 1.422 237 I CB -1.274 36.728 38.000 0.004 0.000 3.561 237 I HN 0.893 nan 8.210 nan 0.000 1.089 238 L N -0.976 120.233 121.223 -0.023 0.000 0.600 238 L HA -0.060 4.280 4.340 0.000 0.000 0.356 238 L C 0.879 177.744 176.870 -0.008 0.000 1.038 238 L CA 0.165 54.993 54.840 -0.020 0.000 1.223 238 L CB -1.211 40.829 42.059 -0.033 0.000 0.038 238 L HN 0.408 nan 8.230 nan 0.000 0.092 239 G N 0.381 109.179 108.800 -0.004 0.000 2.402 239 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 239 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 239 G C 1.067 175.967 174.900 -0.000 0.000 1.162 239 G CA 1.230 46.331 45.100 0.001 0.000 0.777 239 G HN 0.753 nan 8.290 nan 0.000 0.539 240 N N 0.791 119.488 118.700 -0.006 0.000 2.084 240 N HA -0.080 4.660 4.740 0.000 0.000 0.190 240 N C 2.022 177.528 175.510 -0.007 0.000 1.030 240 N CA 1.349 54.395 53.050 -0.006 0.000 0.849 240 N CB -0.320 38.161 38.487 -0.010 0.000 1.012 240 N HN 0.386 nan 8.380 nan 0.000 0.423 241 K N -0.009 120.384 120.400 -0.012 0.000 2.097 241 K HA -0.037 4.283 4.320 0.000 0.000 0.206 241 K C 1.814 178.413 176.600 -0.003 0.000 1.049 241 K CA 1.213 57.492 56.287 -0.013 0.000 0.933 241 K CB -0.176 32.308 32.500 -0.026 0.000 0.717 241 K HN 0.176 nan 8.250 nan 0.000 0.442 242 A N 1.076 123.899 122.820 0.004 0.000 1.902 242 A HA -0.205 4.115 4.320 0.000 0.000 0.217 242 A C 1.980 179.572 177.584 0.014 0.000 1.181 242 A CA 1.473 53.520 52.037 0.016 0.000 0.623 242 A CB -0.500 18.514 19.000 0.022 0.000 0.818 242 A HN 0.467 nan 8.150 nan 0.000 0.443 243 Q N -0.675 119.130 119.800 0.008 0.000 2.170 243 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 243 Q C 2.349 178.352 176.000 0.005 0.000 0.976 243 Q CA 1.215 57.022 55.803 0.007 0.000 0.858 243 Q CB -0.377 28.363 28.738 0.004 0.000 0.907 243 Q HN 0.702 nan 8.270 nan 0.000 0.433 244 A N 1.420 124.241 122.820 0.002 0.000 1.930 244 A HA -0.210 4.110 4.320 0.000 0.000 0.217 244 A C 1.995 179.581 177.584 0.003 0.000 1.175 244 A CA 1.433 53.469 52.037 -0.000 0.000 0.627 244 A CB -0.362 18.635 19.000 -0.005 0.000 0.815 244 A HN 0.190 nan 8.150 nan 0.000 0.443 245 K N -0.576 119.829 120.400 0.008 0.000 2.057 245 K HA -0.182 4.138 4.320 0.000 0.000 0.207 245 K C 2.161 178.770 176.600 0.014 0.000 1.049 245 K CA 1.827 58.123 56.287 0.015 0.000 0.931 245 K CB -0.262 32.254 32.500 0.026 0.000 0.714 245 K HN 0.615 nan 8.250 nan 0.000 0.440 246 M N 0.282 119.890 119.600 0.013 0.000 2.132 246 M HA -0.183 4.297 4.480 0.000 0.000 0.263 246 M C 1.372 177.677 176.300 0.008 0.000 1.065 246 M CA 2.226 57.533 55.300 0.012 0.000 1.122 246 M CB -0.181 32.425 32.600 0.011 0.000 1.365 246 M HN 0.035 nan 8.290 nan 0.000 0.411 247 D N 0.229 120.633 120.400 0.006 0.000 2.144 247 D HA -0.118 4.522 4.640 0.000 0.000 0.200 247 D C 1.780 178.082 176.300 0.003 0.000 0.978 247 D CA 1.352 55.354 54.000 0.003 0.000 0.833 247 D CB 0.134 40.935 40.800 0.002 0.000 0.961 247 D HN 0.443 nan 8.370 nan 0.000 0.470 248 K N -0.131 120.271 120.400 0.003 0.000 2.097 248 K HA -0.107 4.213 4.320 0.000 0.000 0.206 248 K C 2.248 178.851 176.600 0.005 0.000 1.049 248 K CA 0.644 56.933 56.287 0.003 0.000 0.933 248 K CB -0.049 32.453 32.500 0.002 0.000 0.717 248 K HN 0.047 nan 8.250 nan 0.000 0.442 249 R N 0.933 121.437 120.500 0.007 0.000 2.092 249 R HA -0.095 4.245 4.340 0.000 0.000 0.231 249 R C 2.255 178.559 176.300 0.006 0.000 1.119 249 R CA 1.267 57.372 56.100 0.008 0.000 0.970 249 R CB -0.181 30.125 30.300 0.010 0.000 0.864 249 R HN 0.203 nan 8.270 nan 0.000 0.440 250 A N 1.186 124.009 122.820 0.005 0.000 1.902 250 A HA -0.199 4.121 4.320 0.000 0.000 0.217 250 A C 2.061 179.647 177.584 0.003 0.000 1.181 250 A CA 1.523 53.562 52.037 0.004 0.000 0.623 250 A CB -0.450 18.552 19.000 0.003 0.000 0.818 250 A HN 0.325 nan 8.150 nan 0.000 0.443 251 K N -0.420 119.982 120.400 0.003 0.000 2.057 251 K HA -0.178 4.142 4.320 0.000 0.000 0.207 251 K C 1.612 178.213 176.600 0.002 0.000 1.049 251 K CA 1.517 57.805 56.287 0.002 0.000 0.931 251 K CB -0.195 32.306 32.500 0.001 0.000 0.714 251 K HN 0.437 nan 8.250 nan 0.000 0.440 252 N N 0.607 119.309 118.700 0.002 0.000 2.188 252 N HA -0.134 4.606 4.740 0.000 0.000 0.184 252 N C 1.991 177.503 175.510 0.002 0.000 1.018 252 N CA 1.498 54.549 53.050 0.002 0.000 0.858 252 N CB -0.409 38.080 38.487 0.004 0.000 0.989 252 N HN 0.314 nan 8.380 nan 0.000 0.426 253 S N -0.054 115.648 115.700 0.003 0.000 2.402 253 S HA -0.019 4.451 4.470 0.000 0.000 0.229 253 S C 1.605 176.206 174.600 0.002 0.000 1.021 253 S CA 2.104 60.305 58.200 0.003 0.000 0.974 253 S CB -0.249 nan 63.200 nan 0.000 0.800 253 S HN 0.539 nan 8.310 nan 0.000 0.484 254 D N -2.031 118.370 120.400 0.002 0.000 2.204 254 D HA 0.596 5.236 4.640 0.000 0.000 0.337 254 D C 1.778 178.079 176.300 0.001 0.000 1.054 254 D CA 1.235 55.236 54.000 0.001 0.000 0.869 254 D CB -0.920 nan 40.800 nan 0.000 1.548 254 D HN 0.596 nan 8.370 nan 0.000 0.530 255 S N -0.132 115.569 115.700 0.001 0.000 2.506 255 S HA 0.693 5.163 4.470 0.000 0.000 0.230 255 S C 1.799 176.399 174.600 0.000 0.000 1.066 255 S CA 1.137 59.337 58.200 0.000 0.000 0.940 255 S CB 0.014 nan 63.200 nan 0.000 0.818 255 S HN 1.113 nan 8.310 nan 0.000 0.518 256 A N 0.000 122.820 122.820 0.000 0.000 2.254 256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 256 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 256 A CB 0.000 19.000 19.000 0.000 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486