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 2cki_1_A DATA FIRST_RESID 61 DATA SEQUENCE RXEIVKIPVV VHVVWNEEEE NISDAQIQSQ IDILNKDFRK LNSDVSQVPS DATA SEQUENCE VWSNLIADLG IEFFLATKDP NGNQTTGITR TQTSVTFFTT SDEVKFASSG DATA SEQUENCE GEDAWPADRY LNIWVCHVLK SEIGQDILGY AQFPGGPAET DGVVIVDAAF DATA SEQUENCE GTTGTALPPF DKGRTATHEI GHWLNLYHIW GDELRFEDPc SRSDEVDDTP DATA SEQUENCE NQADPNFGAP SYPHVScSNG PNGDXFXNYX DYVDDKCXVX FTQGQATRVN DATA SEQUENCE ACLDGPRSSF LA 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 61 R HA 0.000 nan 4.340 nan 0.000 0.208 61 R C 0.000 176.304 176.300 0.006 0.000 0.893 61 R CA 0.000 56.104 56.100 0.006 0.000 0.921 61 R CB 0.000 30.302 30.300 0.004 0.000 0.687 64 I N 4.288 124.854 120.570 -0.006 0.000 2.396 64 I HA 0.184 4.353 4.170 -0.001 0.000 0.289 64 I C 0.271 176.373 176.117 -0.024 0.000 1.056 64 I CA -0.505 60.787 61.300 -0.014 0.000 1.365 64 I CB 0.848 38.842 38.000 -0.010 0.000 1.407 64 I HN 0.333 nan 8.210 nan 0.000 0.509 65 V N 8.077 127.964 119.914 -0.045 0.000 2.432 65 V HA 0.243 4.363 4.120 -0.001 0.000 0.275 65 V C 0.482 176.519 176.094 -0.094 0.000 1.043 65 V CA -0.763 61.508 62.300 -0.049 0.000 0.925 65 V CB 0.918 32.705 31.823 -0.059 0.000 0.985 65 V HN 0.592 nan 8.190 nan 0.000 0.466 66 K N 5.917 126.310 120.400 -0.012 0.000 2.316 66 K HA 0.581 4.900 4.320 -0.001 0.000 0.267 66 K C -0.907 175.779 176.600 0.145 0.000 1.025 66 K CA -0.288 56.034 56.287 0.059 0.000 0.896 66 K CB 1.541 34.113 32.500 0.119 0.000 1.124 66 K HN 0.557 nan 8.250 nan 0.000 0.451 67 I N 5.475 125.982 120.570 -0.106 0.000 2.312 67 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 67 I C -2.261 173.625 176.117 -0.384 0.000 1.008 67 I CA -2.605 58.581 61.300 -0.190 0.000 1.226 67 I CB 1.405 39.111 38.000 -0.490 0.000 1.371 67 I HN 0.239 nan 8.210 nan 0.000 0.468 68 P HA 0.160 nan 4.420 nan 0.000 0.276 68 P C -0.761 176.344 177.300 -0.324 0.000 1.235 68 P CA -0.145 62.430 63.100 -0.874 0.000 0.772 68 P CB 0.977 32.380 31.700 -0.494 0.000 0.871 69 V N 4.728 124.430 119.914 -0.353 0.000 2.555 69 V HA 0.403 4.523 4.120 -0.001 0.000 0.302 69 V C -0.069 175.840 176.094 -0.308 0.000 1.038 69 V CA -0.759 61.384 62.300 -0.262 0.000 0.887 69 V CB 2.309 33.984 31.823 -0.247 0.000 0.991 69 V HN 0.295 nan 8.190 nan 0.000 0.434 70 V N 6.296 125.911 119.914 -0.499 0.000 2.448 70 V HA 0.623 4.742 4.120 -0.001 0.000 0.295 70 V C -0.586 174.878 176.094 -1.049 0.000 1.025 70 V CA -0.249 61.508 62.300 -0.905 0.000 0.859 70 V CB 2.050 32.913 31.823 -1.600 0.000 0.988 70 V HN 0.632 nan 8.190 nan 0.000 0.431 71 V N 7.442 126.837 119.914 -0.866 0.000 2.370 71 V HA 0.511 4.630 4.120 -0.001 0.000 0.279 71 V C -0.388 175.211 176.094 -0.826 0.000 1.029 71 V CA -0.623 61.230 62.300 -0.745 0.000 0.870 71 V CB 1.277 32.867 31.823 -0.388 0.000 0.984 71 V HN 0.875 nan 8.190 nan 0.000 0.451 72 H N 3.898 122.597 119.070 -0.620 0.000 2.661 72 H HA 0.361 4.917 4.556 -0.000 0.000 0.290 72 H C -0.427 174.735 175.328 -0.278 0.000 1.082 72 H CA -0.430 55.324 56.048 -0.490 0.000 1.234 72 H CB 1.545 30.892 29.762 -0.691 0.000 1.387 72 H HN 0.371 nan 8.280 nan 0.000 0.476 73 V N 4.719 124.588 119.914 -0.075 0.000 2.455 73 V HA 0.070 4.190 4.120 -0.001 0.000 0.273 73 V C 0.496 176.675 176.094 0.142 0.000 1.045 73 V CA -0.454 61.846 62.300 0.000 0.000 0.976 73 V CB 1.293 33.121 31.823 0.008 0.000 0.993 73 V HN 0.412 nan 8.190 nan 0.000 0.475 74 V N 6.258 126.248 119.914 0.128 0.000 2.350 74 V HA 0.520 4.640 4.120 -0.001 0.000 0.285 74 V C -0.443 175.795 176.094 0.240 0.000 1.014 74 V CA -0.530 61.846 62.300 0.125 0.000 0.831 74 V CB 1.323 33.127 31.823 -0.032 0.000 1.000 74 V HN 0.957 nan 8.190 nan 0.000 0.433 75 W N 4.643 125.988 121.300 0.075 0.000 2.819 75 W HA 0.569 5.229 4.660 -0.000 0.000 0.337 75 W C -0.355 176.209 176.519 0.075 0.000 1.077 75 W CA -0.872 56.514 57.345 0.070 0.000 1.226 75 W CB 1.793 31.267 29.460 0.024 0.000 1.419 75 W HN 0.497 nan 8.180 nan 0.000 0.502 76 N N 0.635 119.463 118.700 0.214 0.000 2.622 76 N HA -0.055 4.685 4.740 -0.001 0.000 0.213 76 N C -0.088 175.551 175.510 0.216 0.000 1.037 76 N CA 0.858 53.944 53.050 0.060 0.000 0.999 76 N CB 0.214 38.739 38.487 0.064 0.000 1.342 76 N HN 0.446 nan 8.380 nan 0.000 0.465 77 E N 1.413 121.752 120.200 0.232 0.000 2.319 77 E HA 0.088 4.437 4.350 -0.001 0.000 0.268 77 E C 0.661 177.432 176.600 0.286 0.000 1.050 77 E CA -0.192 56.337 56.400 0.216 0.000 0.878 77 E CB 1.154 30.886 29.700 0.054 0.000 1.066 77 E HN 0.298 nan 8.360 nan 0.000 0.406 78 E N 1.421 121.720 120.200 0.166 0.000 2.130 78 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 78 E C 1.219 177.720 176.600 -0.165 0.000 0.998 78 E CA 1.517 57.857 56.400 -0.099 0.000 0.806 78 E CB 0.045 29.690 29.700 -0.092 0.000 0.738 78 E HN 0.421 nan 8.360 nan 0.000 0.459 79 E N 0.957 121.111 120.200 -0.077 0.000 2.265 79 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 79 E C 1.377 177.931 176.600 -0.076 0.000 0.996 79 E CA 1.000 57.351 56.400 -0.081 0.000 0.832 79 E CB -0.089 29.576 29.700 -0.059 0.000 0.756 79 E HN 0.386 nan 8.360 nan 0.000 0.491 80 E N 0.247 120.417 120.200 -0.051 0.000 2.478 80 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 80 E C 0.336 176.949 176.600 0.021 0.000 1.045 80 E CA -0.031 56.382 56.400 0.023 0.000 0.868 80 E CB 0.023 29.781 29.700 0.096 0.000 0.885 80 E HN 0.036 nan 8.360 nan 0.000 0.505 81 N N 2.162 120.749 118.700 -0.189 0.000 2.895 81 N HA 0.053 4.792 4.740 -0.001 0.000 0.277 81 N C -0.377 174.986 175.510 -0.246 0.000 1.185 81 N CA -0.214 52.579 53.050 -0.428 0.000 1.106 81 N CB -0.301 37.484 38.487 -1.169 0.000 1.422 81 N HN 0.186 nan 8.380 nan 0.000 0.521 82 I N -0.623 119.883 120.570 -0.107 0.000 2.836 82 I HA 0.180 4.350 4.170 -0.001 0.000 0.285 82 I C 0.819 176.904 176.117 -0.054 0.000 1.174 82 I CA -0.809 60.461 61.300 -0.050 0.000 1.405 82 I CB 0.513 38.528 38.000 0.025 0.000 1.385 82 I HN 0.257 nan 8.210 nan 0.000 0.594 83 S N 2.787 118.467 115.700 -0.032 0.000 2.579 83 S HA 0.048 4.517 4.470 -0.001 0.000 0.275 83 S C 0.697 175.289 174.600 -0.013 0.000 1.345 83 S CA -0.251 57.929 58.200 -0.034 0.000 1.031 83 S CB 0.997 64.183 63.200 -0.024 0.000 0.892 83 S HN 0.761 nan 8.310 nan 0.000 0.529 84 D N 2.023 122.410 120.400 -0.022 0.000 2.133 84 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 84 D C 2.198 178.496 176.300 -0.003 0.000 0.997 84 D CA 1.879 55.872 54.000 -0.012 0.000 0.840 84 D CB -0.826 39.964 40.800 -0.016 0.000 0.947 84 D HN 0.748 nan 8.370 nan 0.000 0.452 85 A N 0.774 123.590 122.820 -0.007 0.000 1.902 85 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 85 A C 2.170 179.751 177.584 -0.006 0.000 1.181 85 A CA 1.797 53.830 52.037 -0.008 0.000 0.623 85 A CB -0.684 18.311 19.000 -0.009 0.000 0.818 85 A HN 0.254 nan 8.150 nan 0.000 0.443 86 Q N -0.385 119.421 119.800 0.010 0.000 2.079 86 Q HA -0.126 4.214 4.340 -0.001 0.000 0.200 86 Q C 1.937 177.952 176.000 0.026 0.000 0.974 86 Q CA 1.643 57.461 55.803 0.025 0.000 0.840 86 Q CB -0.248 28.532 28.738 0.070 0.000 0.898 86 Q HN 0.716 nan 8.270 nan 0.000 0.430 87 I N 0.490 121.109 120.570 0.083 0.000 2.179 87 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 87 I C 2.529 178.635 176.117 -0.019 0.000 1.088 87 I CA 1.244 62.620 61.300 0.128 0.000 1.357 87 I CB -0.269 37.806 38.000 0.125 0.000 1.051 87 I HN 0.290 nan 8.210 nan 0.000 0.409 88 Q N 1.152 120.939 119.800 -0.022 0.000 2.170 88 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 88 Q C 2.300 178.258 176.000 -0.071 0.000 0.976 88 Q CA 2.265 58.046 55.803 -0.036 0.000 0.858 88 Q CB -0.334 28.395 28.738 -0.015 0.000 0.907 88 Q HN 0.591 nan 8.270 nan 0.000 0.433 89 S N -0.791 114.859 115.700 -0.084 0.000 2.399 89 S HA -0.241 4.228 4.470 -0.001 0.000 0.231 89 S C 1.937 176.429 174.600 -0.181 0.000 1.022 89 S CA 1.249 59.386 58.200 -0.104 0.000 0.983 89 S CB -0.424 62.724 63.200 -0.086 0.000 0.803 89 S HN 0.434 nan 8.310 nan 0.000 0.480 90 Q N 1.291 120.903 119.800 -0.312 0.000 2.046 90 Q HA 0.027 4.366 4.340 -0.001 0.000 0.200 90 Q C 2.023 177.828 176.000 -0.325 0.000 0.975 90 Q CA 1.654 57.168 55.803 -0.480 0.000 0.836 90 Q CB -0.543 27.548 28.738 -1.078 0.000 0.896 90 Q HN 0.565 nan 8.270 nan 0.000 0.428 91 I N 1.225 121.658 120.570 -0.229 0.000 2.208 91 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 91 I C 1.521 177.598 176.117 -0.066 0.000 1.097 91 I CA 1.535 62.752 61.300 -0.137 0.000 1.363 91 I CB -1.311 36.659 38.000 -0.050 0.000 1.051 91 I HN 0.287 nan 8.210 nan 0.000 0.413 92 D N 0.898 121.264 120.400 -0.056 0.000 2.123 92 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 92 D C 2.267 178.559 176.300 -0.013 0.000 0.992 92 D CA 1.042 55.032 54.000 -0.016 0.000 0.833 92 D CB -0.090 40.697 40.800 -0.023 0.000 0.954 92 D HN 0.184 nan 8.370 nan 0.000 0.455 93 I N 0.756 121.290 120.570 -0.061 0.000 2.226 93 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 93 I C 2.523 178.636 176.117 -0.007 0.000 1.100 93 I CA 0.702 61.974 61.300 -0.047 0.000 1.374 93 I CB -1.037 36.904 38.000 -0.098 0.000 1.057 93 I HN 0.071 nan 8.210 nan 0.000 0.413 94 L N 0.514 121.701 121.223 -0.059 0.000 2.079 94 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 94 L C 2.039 179.083 176.870 0.291 0.000 1.081 94 L CA 1.242 56.088 54.840 0.010 0.000 0.752 94 L CB -0.735 40.996 42.059 -0.548 0.000 0.896 94 L HN 0.298 nan 8.230 nan 0.000 0.433 95 N N -0.048 118.781 118.700 0.216 0.000 2.512 95 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 95 N C 1.629 177.256 175.510 0.195 0.000 1.073 95 N CA 0.844 54.046 53.050 0.253 0.000 0.911 95 N CB 0.120 38.714 38.487 0.178 0.000 0.964 95 N HN 0.430 nan 8.380 nan 0.000 0.447 96 K N 0.342 120.831 120.400 0.149 0.000 2.078 96 K HA 0.022 4.341 4.320 -0.001 0.000 0.203 96 K C 1.018 177.702 176.600 0.141 0.000 1.043 96 K CA 0.720 57.078 56.287 0.119 0.000 0.960 96 K CB 0.144 32.688 32.500 0.073 0.000 0.761 96 K HN -0.047 nan 8.250 nan 0.000 0.448 97 D N 0.597 121.069 120.400 0.120 0.000 2.144 97 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 97 D C 1.340 177.659 176.300 0.031 0.000 0.984 97 D CA 1.214 55.229 54.000 0.025 0.000 0.834 97 D CB -0.125 40.507 40.800 -0.280 0.000 0.955 97 D HN 0.098 nan 8.370 nan 0.000 0.465 98 F N 0.051 120.129 119.950 0.212 0.000 2.811 98 F HA 0.130 4.656 4.527 -0.001 0.000 0.301 98 F C 1.674 177.575 175.800 0.168 0.000 1.151 98 F CA 0.208 58.356 58.000 0.246 0.000 1.412 98 F CB 0.405 39.593 39.000 0.313 0.000 1.113 98 F HN -0.237 nan 8.300 nan 0.000 0.579 99 R N 0.009 120.662 120.500 0.255 0.000 2.535 99 R HA 0.098 4.437 4.340 -0.001 0.000 0.323 99 R C 0.478 176.854 176.300 0.127 0.000 0.979 99 R CA -0.147 56.054 56.100 0.169 0.000 1.120 99 R CB -0.105 30.282 30.300 0.144 0.000 1.306 99 R HN 0.096 nan 8.270 nan 0.000 0.540 100 K N 1.265 121.747 120.400 0.136 0.000 3.071 100 K HA -0.161 4.158 4.320 -0.001 0.000 0.265 100 K C -0.130 176.518 176.600 0.080 0.000 1.060 100 K CA 0.408 56.758 56.287 0.106 0.000 0.767 100 K CB -1.132 31.422 32.500 0.090 0.000 1.241 100 K HN 0.223 nan 8.250 nan 0.000 0.486 101 L N 0.795 122.069 121.223 0.086 0.000 2.693 101 L HA 0.073 4.413 4.340 -0.001 0.000 0.235 101 L C 0.644 177.548 176.870 0.057 0.000 1.127 101 L CA -0.361 54.519 54.840 0.066 0.000 0.914 101 L CB -0.007 42.093 42.059 0.069 0.000 1.193 101 L HN 0.286 nan 8.230 nan 0.000 0.502 102 N N 0.204 118.944 118.700 0.066 0.000 2.468 102 N HA -0.079 4.660 4.740 -0.001 0.000 0.265 102 N C 1.058 176.590 175.510 0.036 0.000 1.199 102 N CA 0.639 53.722 53.050 0.055 0.000 0.928 102 N CB 1.358 39.892 38.487 0.078 0.000 1.059 102 N HN 0.092 nan 8.380 nan 0.000 0.467 103 S N 1.512 117.228 115.700 0.026 0.000 2.382 103 S HA -0.258 4.212 4.470 -0.001 0.000 0.228 103 S C 0.994 175.598 174.600 0.008 0.000 1.027 103 S CA 1.195 59.404 58.200 0.016 0.000 0.991 103 S CB -0.456 62.752 63.200 0.012 0.000 0.823 103 S HN 0.742 nan 8.310 nan 0.000 0.469 104 D N 1.391 121.797 120.400 0.009 0.000 2.392 104 D HA 0.014 4.654 4.640 -0.001 0.000 0.228 104 D C 1.546 177.833 176.300 -0.021 0.000 1.003 104 D CA 0.296 54.294 54.000 -0.002 0.000 0.917 104 D CB -0.685 40.118 40.800 0.004 0.000 0.890 104 D HN 0.353 nan 8.370 nan 0.000 0.532 105 V N 1.132 121.035 119.914 -0.018 0.000 2.688 105 V HA -0.269 3.850 4.120 -0.001 0.000 0.256 105 V C 2.291 178.362 176.094 -0.038 0.000 1.084 105 V CA 2.145 64.422 62.300 -0.038 0.000 1.103 105 V CB -0.806 31.008 31.823 -0.016 0.000 0.688 105 V HN 0.482 nan 8.190 nan 0.000 0.480 106 S N -1.006 114.679 115.700 -0.026 0.000 2.465 106 S HA -0.282 4.187 4.470 -0.001 0.000 0.241 106 S C 1.691 176.267 174.600 -0.041 0.000 1.000 106 S CA 1.586 59.769 58.200 -0.028 0.000 0.964 106 S CB -0.459 62.730 63.200 -0.018 0.000 0.763 106 S HN 0.784 nan 8.310 nan 0.000 0.512 107 Q N 0.640 120.413 119.800 -0.045 0.000 2.378 107 Q HA 0.166 4.505 4.340 -0.001 0.000 0.205 107 Q C -0.009 175.940 176.000 -0.086 0.000 0.954 107 Q CA 0.239 56.012 55.803 -0.051 0.000 0.901 107 Q CB -0.084 28.635 28.738 -0.032 0.000 0.981 107 Q HN 0.441 nan 8.270 nan 0.000 0.483 108 V N 3.530 123.390 119.914 -0.089 0.000 2.540 108 V HA 0.013 4.133 4.120 -0.001 0.000 0.297 108 V C -2.003 174.009 176.094 -0.136 0.000 1.024 108 V CA -1.090 61.154 62.300 -0.093 0.000 1.105 108 V CB 0.029 31.821 31.823 -0.051 0.000 0.938 108 V HN 0.127 nan 8.190 nan 0.000 0.482 109 P HA 0.011 nan 4.420 nan 0.000 0.264 109 P C 0.943 178.070 177.300 -0.287 0.000 1.183 109 P CA 0.321 63.143 63.100 -0.463 0.000 0.763 109 P CB 0.483 31.582 31.700 -1.002 0.000 0.807 110 S N 1.761 117.312 115.700 -0.249 0.000 2.442 110 S HA -0.150 4.320 4.470 -0.001 0.000 0.236 110 S C 1.830 176.346 174.600 -0.141 0.000 1.007 110 S CA 1.101 59.213 58.200 -0.146 0.000 0.965 110 S CB -1.144 61.988 63.200 -0.113 0.000 0.773 110 S HN 0.336 nan 8.310 nan 0.000 0.504 111 V N -0.017 119.740 119.914 -0.262 0.000 2.594 111 V HA -0.041 4.079 4.120 -0.001 0.000 0.253 111 V C 1.264 177.268 176.094 -0.150 0.000 1.069 111 V CA 1.383 63.519 62.300 -0.273 0.000 1.082 111 V CB -0.619 30.931 31.823 -0.454 0.000 0.680 111 V HN 0.768 nan 8.190 nan 0.000 0.469 112 W N -0.757 120.497 121.300 -0.077 0.000 3.127 112 W HA 0.341 5.001 4.660 -0.000 0.000 0.344 112 W C 2.341 178.820 176.519 -0.067 0.000 1.151 112 W CA 0.082 57.387 57.345 -0.067 0.000 1.765 112 W CB -0.751 28.656 29.460 -0.089 0.000 1.085 112 W HN 0.247 nan 8.180 nan 0.000 0.596 113 S N 1.390 117.155 115.700 0.109 0.000 2.380 113 S HA -0.305 4.165 4.470 -0.001 0.000 0.229 113 S C 1.585 176.219 174.600 0.056 0.000 1.043 113 S CA 2.349 60.581 58.200 0.053 0.000 1.038 113 S CB -0.582 62.625 63.200 0.012 0.000 0.872 113 S HN 0.611 nan 8.310 nan 0.000 0.456 114 N N 1.181 119.920 118.700 0.066 0.000 2.443 114 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 114 N C 1.283 176.827 175.510 0.056 0.000 1.037 114 N CA 0.843 53.926 53.050 0.055 0.000 0.896 114 N CB -0.353 38.168 38.487 0.056 0.000 0.959 114 N HN 0.376 nan 8.380 nan 0.000 0.442 115 L N -0.051 121.213 121.223 0.069 0.000 2.585 115 L HA 0.319 4.658 4.340 -0.001 0.000 0.226 115 L C 0.332 177.214 176.870 0.020 0.000 1.113 115 L CA -0.296 54.567 54.840 0.039 0.000 0.876 115 L CB -0.040 42.029 42.059 0.016 0.000 1.072 115 L HN 0.167 nan 8.230 nan 0.000 0.468 116 I N 1.120 121.706 120.570 0.026 0.000 2.618 116 I HA 0.093 4.263 4.170 -0.001 0.000 0.284 116 I C 0.671 176.814 176.117 0.043 0.000 1.146 116 I CA 0.046 61.358 61.300 0.019 0.000 1.425 116 I CB 0.719 38.725 38.000 0.010 0.000 1.383 116 I HN 0.009 nan 8.210 nan 0.000 0.562 117 A N 5.193 128.057 122.820 0.073 0.000 2.325 117 A HA 0.429 4.748 4.320 -0.001 0.000 0.333 117 A C -0.681 176.969 177.584 0.109 0.000 1.155 117 A CA -0.564 51.524 52.037 0.085 0.000 0.814 117 A CB 1.037 20.089 19.000 0.087 0.000 1.206 117 A HN 0.677 nan 8.150 nan 0.000 0.482 118 D N 1.928 122.379 120.400 0.084 0.000 2.373 118 D HA 0.349 4.989 4.640 -0.001 0.000 0.227 118 D C 0.313 176.662 176.300 0.081 0.000 1.091 118 D CA -0.400 53.656 54.000 0.093 0.000 0.840 118 D CB 0.946 41.789 40.800 0.071 0.000 1.060 118 D HN 0.178 nan 8.370 nan 0.000 0.502 119 L N 3.376 124.659 121.223 0.101 0.000 2.376 119 L HA 0.203 4.543 4.340 -0.001 0.000 0.219 119 L C 1.956 178.870 176.870 0.074 0.000 1.133 119 L CA 1.009 55.889 54.840 0.068 0.000 0.816 119 L CB -0.597 41.501 42.059 0.065 0.000 0.933 119 L HN 0.837 nan 8.230 nan 0.000 0.449 120 G N 0.218 109.072 108.800 0.090 0.000 2.246 120 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.273 120 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.273 120 G C 0.172 175.081 174.900 0.016 0.000 1.055 120 G CA 0.366 45.496 45.100 0.050 0.000 0.851 120 G HN 0.307 nan 8.290 nan 0.000 0.500 121 I N -0.433 120.159 120.570 0.037 0.000 2.509 121 I HA 0.571 4.741 4.170 -0.001 0.000 0.293 121 I C 0.131 176.139 176.117 -0.181 0.000 1.020 121 I CA -0.799 60.415 61.300 -0.144 0.000 1.088 121 I CB 1.974 39.825 38.000 -0.249 0.000 1.267 121 I HN 0.118 nan 8.210 nan 0.000 0.430 122 E N 4.360 124.354 120.200 -0.343 0.000 2.336 122 E HA 0.651 5.001 4.350 -0.001 0.000 0.267 122 E C -1.673 174.643 176.600 -0.473 0.000 0.906 122 E CA -0.720 55.554 56.400 -0.210 0.000 0.781 122 E CB 2.836 32.531 29.700 -0.009 0.000 1.261 122 E HN 0.249 nan 8.360 nan 0.000 0.436 123 F N 1.207 121.175 119.950 0.029 0.000 2.563 123 F HA 0.578 5.105 4.527 -0.001 0.000 0.316 123 F C -0.593 175.292 175.800 0.141 0.000 1.076 123 F CA -0.917 57.071 58.000 -0.019 0.000 0.921 123 F CB 1.285 40.186 39.000 -0.165 0.000 1.209 123 F HN 0.365 nan 8.300 nan 0.000 0.462 124 F N -0.105 119.906 119.950 0.103 0.000 2.619 124 F HA 0.711 5.238 4.527 -0.001 0.000 0.308 124 F C -1.762 174.066 175.800 0.047 0.000 1.097 124 F CA -1.510 56.525 58.000 0.058 0.000 0.953 124 F CB 0.933 39.953 39.000 0.033 0.000 1.287 124 F HN 0.250 nan 8.300 nan 0.000 0.446 125 L N 3.494 124.770 121.223 0.089 0.000 2.455 125 L HA 0.414 4.754 4.340 -0.001 0.000 0.272 125 L C 0.919 177.830 176.870 0.067 0.000 1.174 125 L CA -0.411 54.420 54.840 -0.015 0.000 0.869 125 L CB 0.657 42.725 42.059 0.015 0.000 1.130 125 L HN 0.971 nan 8.230 nan 0.000 0.474 126 A N 2.503 125.309 122.820 -0.023 0.000 2.561 126 A HA 0.153 4.472 4.320 -0.001 0.000 0.234 126 A C 1.176 178.925 177.584 0.275 0.000 1.055 126 A CA 0.481 52.619 52.037 0.169 0.000 0.756 126 A CB 0.095 19.329 19.000 0.390 0.000 0.986 126 A HN 0.903 nan 8.150 nan 0.000 0.505 127 T N -0.764 113.998 114.554 0.346 0.000 3.022 127 T HA 0.261 4.610 4.350 -0.001 0.000 0.250 127 T C 0.475 175.299 174.700 0.207 0.000 1.060 127 T CA 0.431 62.677 62.100 0.243 0.000 1.013 127 T CB -0.056 68.934 68.868 0.203 0.000 0.982 127 T HN 0.595 nan 8.240 nan 0.000 0.508 128 K N 2.550 123.102 120.400 0.253 0.000 2.378 128 K HA 0.427 4.747 4.320 -0.001 0.000 0.252 128 K C -1.029 175.713 176.600 0.237 0.000 0.931 128 K CA -0.909 55.492 56.287 0.191 0.000 0.794 128 K CB 1.769 34.354 32.500 0.142 0.000 1.181 128 K HN 0.287 nan 8.250 nan 0.000 0.425 129 D N 2.106 122.536 120.400 0.050 0.000 2.414 129 D HA 0.092 4.732 4.640 -0.001 0.000 0.251 129 D C -1.844 174.296 176.300 -0.266 0.000 1.252 129 D CA -1.794 52.025 54.000 -0.301 0.000 0.999 129 D CB 0.243 40.810 40.800 -0.389 0.000 1.093 129 D HN 0.104 nan 8.370 nan 0.000 0.515 130 P HA -0.031 nan 4.420 nan 0.000 0.225 130 P C -0.031 177.188 177.300 -0.136 0.000 1.148 130 P CA 1.199 64.150 63.100 -0.248 0.000 0.779 130 P CB -0.012 31.409 31.700 -0.464 0.000 0.780 131 N N -1.961 116.636 118.700 -0.173 0.000 2.214 131 N HA 0.264 5.003 4.740 -0.001 0.000 0.214 131 N C 0.882 176.356 175.510 -0.059 0.000 1.132 131 N CA 0.483 53.472 53.050 -0.100 0.000 0.856 131 N CB 0.257 38.678 38.487 -0.109 0.000 1.020 131 N HN 0.003 nan 8.380 nan 0.000 0.509 132 G N 0.229 109.004 108.800 -0.042 0.000 2.141 132 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.231 132 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.231 132 G C -0.443 174.457 174.900 -0.000 0.000 0.984 132 G CA -0.516 44.580 45.100 -0.007 0.000 0.660 132 G HN 0.274 nan 8.290 nan 0.000 0.525 133 N N 0.481 119.172 118.700 -0.016 0.000 2.489 133 N HA 0.358 5.097 4.740 -0.001 0.000 0.284 133 N C 0.360 175.886 175.510 0.027 0.000 1.158 133 N CA -0.436 52.614 53.050 -0.001 0.000 0.965 133 N CB 0.610 39.086 38.487 -0.019 0.000 1.195 133 N HN 0.438 nan 8.380 nan 0.000 0.506 134 Q N 0.218 120.040 119.800 0.037 0.000 2.349 134 Q HA 0.122 4.461 4.340 -0.001 0.000 0.287 134 Q C -0.038 176.007 176.000 0.076 0.000 1.044 134 Q CA 0.786 56.624 55.803 0.059 0.000 0.918 134 Q CB 0.611 29.377 28.738 0.047 0.000 1.242 134 Q HN 0.458 nan 8.270 nan 0.000 0.405 135 T N -0.861 113.759 114.554 0.111 0.000 2.868 135 T HA 0.254 4.604 4.350 -0.001 0.000 0.306 135 T C 0.762 175.533 174.700 0.118 0.000 1.224 135 T CA -0.234 61.949 62.100 0.139 0.000 1.012 135 T CB 1.455 70.472 68.868 0.248 0.000 1.221 135 T HN 0.706 nan 8.240 nan 0.000 0.499 136 T N -0.326 114.282 114.554 0.090 0.000 3.088 136 T HA 0.307 4.656 4.350 -0.001 0.000 0.259 136 T C 1.704 176.419 174.700 0.025 0.000 1.122 136 T CA 1.108 63.239 62.100 0.051 0.000 1.095 136 T CB -0.444 68.438 68.868 0.022 0.000 0.930 136 T HN 1.760 nan 8.240 nan 0.000 0.508 137 G N 1.188 110.003 108.800 0.026 0.000 2.148 137 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.254 137 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.254 137 G C -0.056 174.664 174.900 -0.301 0.000 0.981 137 G CA 0.237 45.268 45.100 -0.115 0.000 0.670 137 G HN 0.669 nan 8.290 nan 0.000 0.528 138 I N 1.332 121.773 120.570 -0.215 0.000 2.499 138 I HA 0.502 4.672 4.170 -0.001 0.000 0.288 138 I C 0.405 176.413 176.117 -0.182 0.000 1.048 138 I CA -0.449 60.700 61.300 -0.252 0.000 1.062 138 I CB 2.327 40.244 38.000 -0.139 0.000 1.238 138 I HN 0.216 nan 8.210 nan 0.000 0.426 139 T N 2.939 117.356 114.554 -0.229 0.000 2.895 139 T HA 0.680 5.030 4.350 -0.001 0.000 0.283 139 T C -0.294 174.412 174.700 0.010 0.000 1.014 139 T CA -0.902 61.172 62.100 -0.044 0.000 1.037 139 T CB 1.561 70.458 68.868 0.049 0.000 1.006 139 T HN 0.550 nan 8.240 nan 0.000 0.468 140 R N 1.496 122.052 120.500 0.095 0.000 2.502 140 R HA 0.572 4.911 4.340 -0.001 0.000 0.300 140 R C -1.069 175.388 176.300 0.261 0.000 0.984 140 R CA -0.721 55.500 56.100 0.202 0.000 0.882 140 R CB 2.285 32.698 30.300 0.188 0.000 1.180 140 R HN 0.712 nan 8.270 nan 0.000 0.444 141 T N 2.479 117.172 114.554 0.231 0.000 2.840 141 T HA 0.182 4.532 4.350 -0.001 0.000 0.287 141 T C -0.642 173.870 174.700 -0.312 0.000 0.991 141 T CA -0.583 61.535 62.100 0.030 0.000 0.964 141 T CB 1.791 70.671 68.868 0.020 0.000 0.954 141 T HN 0.422 nan 8.240 nan 0.000 0.438 142 Q N 1.886 121.344 119.800 -0.570 0.000 2.327 142 Q HA 0.510 4.850 4.340 -0.001 0.000 0.254 142 Q C -0.373 175.300 176.000 -0.544 0.000 0.952 142 Q CA -0.055 55.053 55.803 -1.158 0.000 0.884 142 Q CB 0.849 28.936 28.738 -1.084 0.000 1.224 142 Q HN 0.663 nan 8.270 nan 0.000 0.422 143 T N 0.249 114.526 114.554 -0.462 0.000 2.896 143 T HA 0.313 4.662 4.350 -0.001 0.000 0.297 143 T C 0.342 174.944 174.700 -0.163 0.000 1.108 143 T CA -0.122 61.866 62.100 -0.186 0.000 1.004 143 T CB 1.353 70.226 68.868 0.009 0.000 1.159 143 T HN 0.677 nan 8.240 nan 0.000 0.499 144 S N 1.274 116.906 115.700 -0.114 0.000 2.535 144 S HA 0.231 4.700 4.470 -0.001 0.000 0.214 144 S C 0.595 175.126 174.600 -0.114 0.000 0.980 144 S CA -0.234 57.906 58.200 -0.100 0.000 0.907 144 S CB -0.098 63.051 63.200 -0.085 0.000 0.790 144 S HN 0.510 nan 8.310 nan 0.000 0.510 145 V N 3.762 123.581 119.914 -0.157 0.000 2.585 145 V HA 0.171 4.290 4.120 -0.001 0.000 0.296 145 V C 1.788 177.712 176.094 -0.283 0.000 1.035 145 V CA 0.786 62.889 62.300 -0.328 0.000 1.084 145 V CB 0.907 32.372 31.823 -0.598 0.000 0.953 145 V HN 0.712 nan 8.190 nan 0.000 0.483 146 T N 1.115 115.519 114.554 -0.252 0.000 3.037 146 T HA 0.258 4.607 4.350 -0.001 0.000 0.251 146 T C 0.028 174.787 174.700 0.097 0.000 1.079 146 T CA 0.140 62.230 62.100 -0.017 0.000 1.067 146 T CB -0.049 68.880 68.868 0.100 0.000 0.948 146 T HN 0.583 nan 8.240 nan 0.000 0.496 147 F N -0.567 119.211 119.950 -0.287 0.000 2.654 147 F HA 0.781 5.308 4.527 -0.001 0.000 0.308 147 F C -1.831 173.686 175.800 -0.472 0.000 1.108 147 F CA -2.425 55.442 58.000 -0.221 0.000 0.957 147 F CB 0.845 39.796 39.000 -0.081 0.000 1.309 147 F HN -0.150 nan 8.300 nan 0.000 0.446 148 F N 0.363 120.399 119.950 0.144 0.000 2.575 148 F HA 0.830 5.356 4.527 -0.001 0.000 0.330 148 F C 0.477 176.374 175.800 0.162 0.000 1.056 148 F CA -0.380 57.646 58.000 0.043 0.000 0.964 148 F CB 2.480 41.508 39.000 0.046 0.000 1.258 148 F HN 0.842 nan 8.300 nan 0.000 0.484 149 T N -4.142 110.578 114.554 0.276 0.000 2.831 149 T HA 0.280 4.629 4.350 -0.001 0.000 0.287 149 T C 0.640 175.311 174.700 -0.049 0.000 1.070 149 T CA -0.095 62.089 62.100 0.141 0.000 1.010 149 T CB 1.088 70.026 68.868 0.116 0.000 1.264 149 T HN 0.656 nan 8.240 nan 0.000 0.532 150 T N -0.948 113.432 114.554 -0.289 0.000 3.155 150 T HA -0.011 4.338 4.350 -0.001 0.000 0.264 150 T C 1.790 176.285 174.700 -0.343 0.000 1.160 150 T CA 0.879 62.525 62.100 -0.756 0.000 1.075 150 T CB -0.880 67.626 68.868 -0.603 0.000 0.921 150 T HN 0.814 nan 8.240 nan 0.000 0.533 151 S N 1.140 116.774 115.700 -0.110 0.000 2.607 151 S HA 0.054 4.523 4.470 -0.001 0.000 0.224 151 S C 0.367 175.007 174.600 0.066 0.000 0.969 151 S CA 0.119 58.312 58.200 -0.011 0.000 0.927 151 S CB -0.452 62.751 63.200 0.005 0.000 0.772 151 S HN 0.476 nan 8.310 nan 0.000 0.533 152 D N 0.424 120.880 120.400 0.094 0.000 3.091 152 D HA -0.123 4.517 4.640 -0.001 0.000 0.216 152 D C 0.380 176.764 176.300 0.140 0.000 1.129 152 D CA 1.083 55.156 54.000 0.122 0.000 0.913 152 D CB -1.646 39.245 40.800 0.151 0.000 1.101 152 D HN 0.575 nan 8.370 nan 0.000 0.426 153 E N 0.217 120.524 120.200 0.179 0.000 2.160 153 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 153 E C 2.024 178.728 176.600 0.175 0.000 0.991 153 E CA 0.946 57.494 56.400 0.248 0.000 0.810 153 E CB 0.058 29.914 29.700 0.259 0.000 0.742 153 E HN 0.347 nan 8.360 nan 0.000 0.466 154 V N 0.715 120.550 119.914 -0.132 0.000 3.141 154 V HA -0.155 3.965 4.120 -0.001 0.000 0.265 154 V C 1.084 176.724 176.094 -0.757 0.000 1.126 154 V CA 1.387 63.250 62.300 -0.728 0.000 1.141 154 V CB -0.180 30.992 31.823 -1.084 0.000 0.743 154 V HN 0.195 nan 8.190 nan 0.000 0.492 155 K N -0.725 119.217 120.400 -0.764 0.000 2.374 155 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 155 K C -0.594 175.506 176.600 -0.833 0.000 1.023 155 K CA 0.079 55.720 56.287 -1.076 0.000 1.103 155 K CB 0.297 31.984 32.500 -1.354 0.000 0.848 155 K HN 0.396 nan 8.250 nan 0.000 0.528 156 F N -0.632 119.243 119.950 -0.124 0.000 2.547 156 F HA 0.299 4.826 4.527 0.000 0.000 0.316 156 F C 1.047 176.842 175.800 -0.009 0.000 1.121 156 F CA -1.009 56.972 58.000 -0.031 0.000 0.911 156 F CB 1.576 40.562 39.000 -0.024 0.000 1.179 156 F HN -0.187 nan 8.300 nan 0.000 0.443 157 A N 1.377 124.298 122.820 0.169 0.000 1.917 157 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 157 A C 2.300 179.947 177.584 0.106 0.000 1.182 157 A CA 2.467 54.568 52.037 0.108 0.000 0.633 157 A CB -1.036 18.015 19.000 0.086 0.000 0.819 157 A HN 0.829 nan 8.150 nan 0.000 0.448 158 S N 0.252 116.028 115.700 0.127 0.000 2.400 158 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 158 S C 1.569 176.199 174.600 0.050 0.000 1.025 158 S CA 1.650 59.889 58.200 0.065 0.000 0.993 158 S CB -0.731 62.486 63.200 0.028 0.000 0.808 158 S HN 0.995 nan 8.310 nan 0.000 0.478 159 S N -0.370 115.389 115.700 0.098 0.000 2.574 159 S HA 0.602 5.071 4.470 -0.001 0.000 0.242 159 S C 1.193 175.866 174.600 0.122 0.000 0.982 159 S CA 0.002 58.251 58.200 0.080 0.000 0.977 159 S CB -0.081 63.177 63.200 0.097 0.000 0.814 159 S HN 1.448 nan 8.310 nan 0.000 0.464 160 G N -0.166 108.701 108.800 0.112 0.000 2.141 160 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.242 160 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.242 160 G C 0.451 175.487 174.900 0.226 0.000 0.982 160 G CA -0.092 45.085 45.100 0.128 0.000 0.662 160 G HN 1.027 nan 8.290 nan 0.000 0.527 161 G N -0.710 108.183 108.800 0.155 0.000 3.019 161 G HA2 0.693 4.652 3.960 -0.001 0.000 0.152 161 G HA3 0.693 4.652 3.960 -0.001 0.000 0.152 161 G C -0.397 174.510 174.900 0.012 0.000 1.320 161 G CA 0.526 45.630 45.100 0.007 0.000 1.013 161 G HN 0.758 nan 8.290 nan 0.000 0.593 162 E N -0.152 120.052 120.200 0.007 0.000 2.290 162 E HA 0.361 4.711 4.350 -0.001 0.000 0.274 162 E C -1.597 175.001 176.600 -0.004 0.000 0.889 162 E CA -0.656 55.747 56.400 0.004 0.000 0.760 162 E CB 1.480 31.153 29.700 -0.046 0.000 1.206 162 E HN 0.218 nan 8.360 nan 0.000 0.419 163 D N 2.195 122.579 120.400 -0.026 0.000 2.423 163 D HA 0.286 4.925 4.640 -0.001 0.000 0.238 163 D C -0.160 176.125 176.300 -0.025 0.000 1.142 163 D CA 0.301 54.292 54.000 -0.015 0.000 0.884 163 D CB 0.944 41.778 40.800 0.058 0.000 1.199 163 D HN 0.562 nan 8.370 nan 0.000 0.438 164 A N 2.187 125.073 122.820 0.110 0.000 2.483 164 A HA 0.146 4.465 4.320 -0.001 0.000 0.238 164 A C -0.277 177.472 177.584 0.274 0.000 1.070 164 A CA -0.154 51.993 52.037 0.183 0.000 0.770 164 A CB 0.081 19.262 19.000 0.302 0.000 1.008 164 A HN 0.426 nan 8.150 nan 0.000 0.497 165 W N 0.806 122.073 121.300 -0.056 0.000 2.183 165 W HA 0.453 5.112 4.660 -0.001 0.000 0.348 165 W C -2.208 174.346 176.519 0.058 0.000 1.257 165 W CA -2.193 55.092 57.345 -0.099 0.000 1.324 165 W CB -0.637 28.575 29.460 -0.413 0.000 1.144 165 W HN 0.390 nan 8.180 nan 0.000 0.622 166 P HA 0.019 nan 4.420 nan 0.000 0.258 166 P C 0.291 177.801 177.300 0.351 0.000 1.187 166 P CA 0.656 63.926 63.100 0.284 0.000 0.767 166 P CB 0.327 32.161 31.700 0.223 0.000 0.770 167 A N 4.202 127.194 122.820 0.286 0.000 2.168 167 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 167 A C 1.579 179.343 177.584 0.301 0.000 1.152 167 A CA 1.177 53.430 52.037 0.359 0.000 0.716 167 A CB -0.647 18.559 19.000 0.342 0.000 0.794 167 A HN 0.552 nan 8.150 nan 0.000 0.465 168 D N -0.825 119.626 120.400 0.085 0.000 2.347 168 D HA -0.071 4.569 4.640 -0.001 0.000 0.213 168 D C 1.585 177.509 176.300 -0.627 0.000 0.985 168 D CA 0.579 54.476 54.000 -0.171 0.000 0.879 168 D CB -0.218 40.512 40.800 -0.116 0.000 0.919 168 D HN 0.498 nan 8.370 nan 0.000 0.526 169 R N -1.657 118.608 120.500 -0.391 0.000 2.435 169 R HA 0.193 4.532 4.340 -0.001 0.000 0.221 169 R C -0.254 175.755 176.300 -0.484 0.000 0.885 169 R CA 0.014 55.752 56.100 -0.604 0.000 1.018 169 R CB 0.821 30.826 30.300 -0.492 0.000 1.259 169 R HN 0.116 nan 8.270 nan 0.000 0.597 170 Y N 0.038 120.474 120.300 0.227 0.000 2.512 170 Y HA 0.320 4.869 4.550 -0.001 0.000 0.348 170 Y C -0.718 175.384 175.900 0.338 0.000 0.990 170 Y CA -1.407 56.869 58.100 0.293 0.000 1.033 170 Y CB 1.649 40.222 38.460 0.187 0.000 1.259 170 Y HN -0.196 nan 8.280 nan 0.000 0.461 171 L N 4.379 125.699 121.223 0.162 0.000 2.283 171 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 171 L C -0.577 176.087 176.870 -0.344 0.000 1.073 171 L CA -0.314 54.339 54.840 -0.311 0.000 0.822 171 L CB -0.112 41.495 42.059 -0.752 0.000 1.186 171 L HN 0.536 nan 8.230 nan 0.000 0.436 172 N N 6.897 125.399 118.700 -0.330 0.000 2.430 172 N HA 0.284 5.023 4.740 -0.001 0.000 0.265 172 N C -0.800 174.314 175.510 -0.659 0.000 1.100 172 N CA 0.060 52.737 53.050 -0.622 0.000 0.961 172 N CB 1.262 39.313 38.487 -0.726 0.000 1.075 172 N HN 0.572 nan 8.380 nan 0.000 0.478 173 I N 2.374 122.503 120.570 -0.736 0.000 2.382 173 I HA 0.309 4.478 4.170 -0.001 0.000 0.286 173 I C -0.153 175.661 176.117 -0.505 0.000 1.002 173 I CA -0.736 60.279 61.300 -0.475 0.000 1.135 173 I CB 1.388 39.175 38.000 -0.354 0.000 1.288 173 I HN 0.276 nan 8.210 nan 0.000 0.448 174 W N 5.797 126.931 121.300 -0.276 0.000 2.438 174 W HA 0.555 5.215 4.660 -0.000 0.000 0.324 174 W C -0.672 175.626 176.519 -0.367 0.000 1.119 174 W CA -0.662 56.520 57.345 -0.272 0.000 1.221 174 W CB 2.005 31.301 29.460 -0.274 0.000 1.253 174 W HN 0.094 nan 8.180 nan 0.000 0.555 175 V N 3.635 123.446 119.914 -0.173 0.000 2.531 175 V HA 0.361 4.481 4.120 -0.001 0.000 0.301 175 V C 0.160 176.200 176.094 -0.091 0.000 1.034 175 V CA -0.603 61.533 62.300 -0.274 0.000 0.865 175 V CB 1.173 32.653 31.823 -0.572 0.000 0.995 175 V HN 0.730 nan 8.190 nan 0.000 0.424 176 C N 2.041 121.332 119.300 -0.015 0.000 3.213 176 C HA 0.670 5.130 4.460 -0.001 0.000 0.319 176 C C 1.303 176.428 174.990 0.225 0.000 1.386 176 C CA -0.506 58.584 59.018 0.122 0.000 1.494 176 C CB 1.550 29.345 27.740 0.091 0.000 1.905 176 C HN 0.902 nan 8.230 nan 0.000 0.456 177 H N -0.234 118.958 119.070 0.203 0.000 2.384 177 H HA 0.390 4.945 4.556 -0.001 0.000 0.300 177 H C 0.270 175.697 175.328 0.165 0.000 1.057 177 H CA 1.721 57.869 56.048 0.167 0.000 1.370 177 H CB 0.170 30.034 29.762 0.170 0.000 1.417 177 H HN 0.549 nan 8.280 nan 0.000 0.527 178 V N 1.625 121.649 119.914 0.183 0.000 2.656 178 V HA 0.335 4.455 4.120 -0.001 0.000 0.307 178 V C -0.777 175.459 176.094 0.237 0.000 1.051 178 V CA -0.798 61.564 62.300 0.104 0.000 0.893 178 V CB 2.293 34.191 31.823 0.125 0.000 0.999 178 V HN 0.148 nan 8.190 nan 0.000 0.426 179 L N 4.616 125.936 121.223 0.162 0.000 2.438 179 L HA 0.628 4.968 4.340 -0.001 0.000 0.270 179 L C -0.606 176.342 176.870 0.131 0.000 0.972 179 L CA -0.556 54.410 54.840 0.211 0.000 0.831 179 L CB 2.327 44.504 42.059 0.198 0.000 1.273 179 L HN 0.595 nan 8.230 nan 0.000 0.405 180 K N 1.396 121.888 120.400 0.153 0.000 2.328 180 K HA 0.523 4.843 4.320 -0.001 0.000 0.246 180 K C -0.352 176.275 176.600 0.044 0.000 0.955 180 K CA -0.671 55.655 56.287 0.063 0.000 0.817 180 K CB 2.492 35.003 32.500 0.017 0.000 1.208 180 K HN 0.635 nan 8.250 nan 0.000 0.432 181 S N 0.028 115.737 115.700 0.014 0.000 2.634 181 S HA 0.006 4.475 4.470 -0.001 0.000 0.261 181 S C 1.131 175.736 174.600 0.008 0.000 1.271 181 S CA -0.319 57.881 58.200 0.000 0.000 0.985 181 S CB 0.615 63.827 63.200 0.021 0.000 0.968 181 S HN 0.754 nan 8.310 nan 0.000 0.568 182 E N 0.439 120.640 120.200 0.003 0.000 2.265 182 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 182 E C 1.485 178.098 176.600 0.022 0.000 0.996 182 E CA 1.211 57.620 56.400 0.015 0.000 0.832 182 E CB -0.794 28.913 29.700 0.011 0.000 0.756 182 E HN 0.867 nan 8.360 nan 0.000 0.491 183 I N -3.201 117.380 120.570 0.019 0.000 3.884 183 I HA 0.508 4.677 4.170 -0.001 0.000 0.330 183 I C 1.001 177.115 176.117 -0.005 0.000 1.451 183 I CA 0.088 61.396 61.300 0.013 0.000 1.165 183 I CB 0.461 38.474 38.000 0.021 0.000 1.097 183 I HN 0.091 nan 8.210 nan 0.000 0.404 184 G N 1.400 110.191 108.800 -0.015 0.000 2.157 184 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.248 184 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.248 184 G C 0.145 175.006 174.900 -0.066 0.000 0.979 184 G CA 0.322 45.388 45.100 -0.056 0.000 0.650 184 G HN 0.667 nan 8.290 nan 0.000 0.529 185 Q N 0.867 120.646 119.800 -0.036 0.000 2.313 185 Q HA 0.279 4.619 4.340 -0.001 0.000 0.266 185 Q C -0.393 175.581 176.000 -0.043 0.000 0.989 185 Q CA -0.394 55.386 55.803 -0.038 0.000 0.890 185 Q CB 0.354 29.083 28.738 -0.015 0.000 1.200 185 Q HN 0.370 nan 8.270 nan 0.000 0.396 186 D N 4.118 124.483 120.400 -0.060 0.000 2.425 186 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 186 D C 0.020 176.288 176.300 -0.053 0.000 1.147 186 D CA 0.417 54.383 54.000 -0.057 0.000 0.879 186 D CB 0.505 41.264 40.800 -0.070 0.000 1.179 186 D HN 0.491 nan 8.370 nan 0.000 0.456 187 I N -1.446 119.105 120.570 -0.032 0.000 3.108 187 I HA 0.314 4.483 4.170 -0.001 0.000 0.312 187 I C 0.368 176.452 176.117 -0.056 0.000 1.095 187 I CA -0.986 60.288 61.300 -0.043 0.000 1.000 187 I CB 1.772 39.787 38.000 0.026 0.000 1.229 187 I HN 0.159 nan 8.210 nan 0.000 0.454 188 L N 1.616 122.772 121.223 -0.111 0.000 2.513 188 L HA 0.565 4.904 4.340 -0.001 0.000 0.222 188 L C 0.896 177.757 176.870 -0.014 0.000 1.096 188 L CA 0.485 55.242 54.840 -0.139 0.000 0.857 188 L CB 0.143 41.995 42.059 -0.345 0.000 1.026 188 L HN 0.962 nan 8.230 nan 0.000 0.469 189 G N -0.743 108.100 108.800 0.072 0.000 2.338 189 G HA2 0.402 4.361 3.960 -0.001 0.000 0.295 189 G HA3 0.402 4.361 3.960 -0.001 0.000 0.295 189 G C -2.205 172.865 174.900 0.283 0.000 1.461 189 G CA -0.421 44.760 45.100 0.135 0.000 0.817 189 G HN -0.024 nan 8.290 nan 0.000 0.556 190 Y N -1.790 118.578 120.300 0.112 0.000 2.592 190 Y HA 0.868 5.418 4.550 -0.001 0.000 0.334 190 Y C -0.310 175.654 175.900 0.107 0.000 1.136 190 Y CA -0.980 57.198 58.100 0.129 0.000 1.042 190 Y CB 1.046 39.564 38.460 0.097 0.000 1.325 190 Y HN 1.439 nan 8.280 nan 0.000 0.457 191 A N 2.182 125.097 122.820 0.159 0.000 2.346 191 A HA 0.720 5.040 4.320 -0.001 0.000 0.313 191 A C -1.400 176.228 177.584 0.072 0.000 1.140 191 A CA -1.004 51.051 52.037 0.029 0.000 0.826 191 A CB 1.987 20.983 19.000 -0.006 0.000 1.332 191 A HN 0.845 nan 8.150 nan 0.000 0.457 192 Q N 0.494 120.352 119.800 0.098 0.000 2.322 192 Q HA 0.573 4.913 4.340 -0.001 0.000 0.265 192 Q C -1.533 174.500 176.000 0.054 0.000 0.985 192 Q CA -0.452 55.437 55.803 0.143 0.000 0.849 192 Q CB 0.775 29.641 28.738 0.213 0.000 1.274 192 Q HN 0.587 nan 8.270 nan 0.000 0.449 193 F N 3.866 123.844 119.950 0.045 0.000 2.485 193 F HA 0.249 4.776 4.527 -0.001 0.000 0.327 193 F C -1.531 174.232 175.800 -0.062 0.000 1.203 193 F CA -1.302 56.675 58.000 -0.038 0.000 1.295 193 F CB 0.055 39.015 39.000 -0.066 0.000 1.191 193 F HN 0.523 nan 8.300 nan 0.000 0.588 194 P HA 0.169 nan 4.420 nan 0.000 0.268 194 P C 0.523 177.848 177.300 0.040 0.000 1.208 194 P CA 0.788 63.854 63.100 -0.057 0.000 0.777 194 P CB 0.551 32.188 31.700 -0.106 0.000 0.875 195 G N 0.108 108.924 108.800 0.025 0.000 2.213 195 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.236 195 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.236 195 G C 0.604 175.546 174.900 0.069 0.000 0.991 195 G CA -0.076 45.050 45.100 0.044 0.000 0.629 195 G HN 0.899 nan 8.290 nan 0.000 0.517 196 G N 0.577 109.433 108.800 0.095 0.000 2.588 196 G HA2 0.633 4.593 3.960 -0.001 0.000 0.278 196 G HA3 0.633 4.593 3.960 -0.001 0.000 0.278 196 G C -1.563 173.406 174.900 0.115 0.000 1.307 196 G CA -0.212 44.956 45.100 0.113 0.000 1.016 196 G HN 0.342 nan 8.290 nan 0.000 0.503 197 P HA 0.239 nan 4.420 nan 0.000 0.275 197 P C 0.603 177.993 177.300 0.150 0.000 1.228 197 P CA 0.155 63.331 63.100 0.128 0.000 0.786 197 P CB 1.489 33.270 31.700 0.134 0.000 0.927 198 A N 2.864 125.772 122.820 0.147 0.000 1.978 198 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 198 A C 1.939 179.632 177.584 0.182 0.000 1.170 198 A CA 1.636 53.776 52.037 0.172 0.000 0.636 198 A CB -1.034 18.057 19.000 0.151 0.000 0.810 198 A HN 0.555 nan 8.150 nan 0.000 0.448 199 E N -0.366 119.930 120.200 0.160 0.000 2.160 199 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 199 E C 1.651 178.263 176.600 0.021 0.000 0.991 199 E CA 1.794 58.269 56.400 0.124 0.000 0.810 199 E CB -0.258 29.578 29.700 0.227 0.000 0.742 199 E HN 0.796 nan 8.360 nan 0.000 0.466 200 T N -2.505 112.100 114.554 0.085 0.000 3.200 200 T HA 0.100 4.449 4.350 -0.001 0.000 0.284 200 T C 0.118 174.913 174.700 0.160 0.000 1.009 200 T CA -0.566 61.538 62.100 0.007 0.000 0.907 200 T CB 0.099 68.985 68.868 0.031 0.000 1.120 200 T HN -0.068 nan 8.240 nan 0.000 0.534 201 D N 1.172 121.737 120.400 0.274 0.000 2.389 201 D HA 0.472 5.112 4.640 -0.001 0.000 0.247 201 D C 0.629 177.220 176.300 0.485 0.000 1.128 201 D CA 1.448 55.673 54.000 0.375 0.000 0.884 201 D CB 0.897 41.927 40.800 0.383 0.000 1.194 201 D HN 0.599 nan 8.370 nan 0.000 0.441 202 G N 1.206 110.292 108.800 0.476 0.000 2.302 202 G HA2 0.195 4.155 3.960 -0.001 0.000 0.276 202 G HA3 0.195 4.155 3.960 -0.001 0.000 0.276 202 G C -0.884 174.093 174.900 0.129 0.000 1.316 202 G CA -0.230 45.006 45.100 0.226 0.000 0.988 202 G HN 0.900 nan 8.290 nan 0.000 0.479 203 V N -2.818 117.096 119.914 0.001 0.000 2.962 203 V HA 0.940 5.059 4.120 -0.001 0.000 0.313 203 V C -0.343 175.715 176.094 -0.061 0.000 1.099 203 V CA -1.025 61.223 62.300 -0.087 0.000 0.971 203 V CB 1.695 33.443 31.823 -0.126 0.000 1.028 203 V HN 1.429 nan 8.190 nan 0.000 0.430 204 V N 4.457 124.209 119.914 -0.270 0.000 2.588 204 V HA 0.652 4.771 4.120 -0.001 0.000 0.304 204 V C -0.631 175.392 176.094 -0.119 0.000 1.042 204 V CA -0.363 61.801 62.300 -0.227 0.000 0.877 204 V CB 1.582 33.100 31.823 -0.508 0.000 0.996 204 V HN 0.801 nan 8.190 nan 0.000 0.425 205 I N 4.603 125.132 120.570 -0.067 0.000 2.647 205 I HA 0.458 4.628 4.170 -0.001 0.000 0.295 205 I C 0.038 176.150 176.117 -0.008 0.000 1.078 205 I CA -0.810 60.493 61.300 0.006 0.000 1.048 205 I CB 2.112 40.186 38.000 0.123 0.000 1.239 205 I HN 0.520 nan 8.210 nan 0.000 0.421 206 V N 1.973 121.910 119.914 0.039 0.000 2.811 206 V HA 0.187 4.306 4.120 -0.001 0.000 0.302 206 V C 1.355 177.498 176.094 0.081 0.000 1.063 206 V CA -0.185 62.143 62.300 0.048 0.000 1.088 206 V CB 0.844 32.683 31.823 0.026 0.000 0.982 206 V HN 0.935 nan 8.190 nan 0.000 0.485 207 D N 3.341 123.803 120.400 0.103 0.000 2.178 207 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 207 D C 1.642 178.055 176.300 0.189 0.000 0.980 207 D CA 1.591 55.678 54.000 0.144 0.000 0.842 207 D CB 0.168 41.061 40.800 0.156 0.000 0.948 207 D HN 0.803 nan 8.370 nan 0.000 0.472 208 A N 0.483 123.397 122.820 0.157 0.000 2.209 208 A HA 0.328 4.648 4.320 -0.001 0.000 0.212 208 A C 1.974 179.656 177.584 0.162 0.000 1.158 208 A CA 1.004 53.130 52.037 0.147 0.000 0.742 208 A CB -0.182 18.887 19.000 0.115 0.000 0.790 208 A HN 0.398 nan 8.150 nan 0.000 0.472 209 A N -1.758 121.161 122.820 0.166 0.000 2.606 209 A HA 0.577 4.897 4.320 -0.001 0.000 0.290 209 A C -0.305 177.403 177.584 0.207 0.000 1.174 209 A CA -0.313 51.827 52.037 0.171 0.000 0.958 209 A CB -0.036 19.005 19.000 0.067 0.000 1.194 209 A HN 0.343 nan 8.150 nan 0.000 0.526 210 F N 0.523 120.491 119.950 0.031 0.000 2.477 210 F HA 0.554 5.080 4.527 -0.001 0.000 0.335 210 F C 0.703 176.502 175.800 -0.002 0.000 1.130 210 F CA 0.508 58.508 58.000 -0.000 0.000 0.948 210 F CB 1.235 40.227 39.000 -0.012 0.000 1.154 210 F HN 0.644 nan 8.300 nan 0.000 0.439 211 G N 3.686 112.209 108.800 -0.462 0.000 2.750 211 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.228 211 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.228 211 G C 0.237 175.069 174.900 -0.112 0.000 1.367 211 G CA -0.064 44.851 45.100 -0.308 0.000 0.871 211 G HN 1.424 nan 8.290 nan 0.000 0.560 212 T N -3.805 110.702 114.554 -0.078 0.000 3.170 212 T HA 0.617 4.966 4.350 -0.001 0.000 0.288 212 T C 0.567 175.258 174.700 -0.014 0.000 0.992 212 T CA 1.330 63.408 62.100 -0.036 0.000 0.909 212 T CB 0.616 69.459 68.868 -0.042 0.000 1.133 212 T HN 1.679 nan 8.240 nan 0.000 0.530 213 T N -1.018 113.532 114.554 -0.007 0.000 2.647 213 T HA 0.625 4.974 4.350 -0.001 0.000 0.295 213 T C 0.791 175.503 174.700 0.021 0.000 1.126 213 T CA 0.868 62.971 62.100 0.004 0.000 1.040 213 T CB 1.090 69.955 68.868 -0.004 0.000 1.472 213 T HN 0.983 nan 8.240 nan 0.000 0.500 214 G N 1.073 109.885 108.800 0.019 0.000 2.565 214 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.295 214 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.295 214 G C 1.133 176.058 174.900 0.042 0.000 1.165 214 G CA 1.663 46.779 45.100 0.027 0.000 0.977 214 G HN 1.869 nan 8.290 nan 0.000 0.546 215 T N -0.240 114.352 114.554 0.064 0.000 3.129 215 T HA 0.603 4.952 4.350 -0.001 0.000 0.251 215 T C 1.264 176.024 174.700 0.099 0.000 1.117 215 T CA 1.411 63.562 62.100 0.084 0.000 1.034 215 T CB -0.125 68.807 68.868 0.107 0.000 0.968 215 T HN 2.034 nan 8.240 nan 0.000 0.526 216 A N 1.521 124.396 122.820 0.092 0.000 2.511 216 A HA 0.584 4.904 4.320 -0.001 0.000 0.242 216 A C -0.081 177.550 177.584 0.079 0.000 1.069 216 A CA -0.134 51.961 52.037 0.097 0.000 0.763 216 A CB -0.125 18.919 19.000 0.073 0.000 1.001 216 A HN 0.633 nan 8.150 nan 0.000 0.498 217 L N 3.700 124.981 121.223 0.096 0.000 2.401 217 L HA 0.431 4.770 4.340 -0.001 0.000 0.266 217 L C -2.374 174.523 176.870 0.045 0.000 0.991 217 L CA -2.274 52.608 54.840 0.069 0.000 0.818 217 L CB 2.600 44.709 42.059 0.083 0.000 1.321 217 L HN 0.436 nan 8.230 nan 0.000 0.413 218 P HA 0.106 nan 4.420 nan 0.000 0.269 218 P C -2.190 174.995 177.300 -0.192 0.000 1.215 218 P CA -0.958 62.080 63.100 -0.102 0.000 0.780 218 P CB -0.034 31.615 31.700 -0.084 0.000 0.898 219 P HA 0.186 nan 4.420 nan 0.000 0.256 219 P C -0.633 176.276 177.300 -0.652 0.000 1.384 219 P CA 0.340 63.097 63.100 -0.571 0.000 0.879 219 P CB -0.175 31.111 31.700 -0.691 0.000 1.403 220 F N 1.394 121.352 119.950 0.013 0.000 2.893 220 F HA 0.208 4.735 4.527 -0.000 0.000 0.340 220 F C 0.724 176.532 175.800 0.014 0.000 1.300 220 F CA -0.929 57.080 58.000 0.015 0.000 1.227 220 F CB 0.157 39.166 39.000 0.016 0.000 1.044 220 F HN -0.108 nan 8.300 nan 0.000 0.512 221 D N -1.193 119.259 120.400 0.086 0.000 2.538 221 D HA 0.065 4.705 4.640 -0.001 0.000 0.231 221 D C 0.705 177.019 176.300 0.022 0.000 1.229 221 D CA -0.028 54.004 54.000 0.053 0.000 0.828 221 D CB 0.020 40.835 40.800 0.025 0.000 1.035 221 D HN 0.255 nan 8.370 nan 0.000 0.495 222 K N 0.238 120.657 120.400 0.032 0.000 2.438 222 K HA 0.332 4.652 4.320 -0.001 0.000 0.205 222 K C 0.858 177.454 176.600 -0.006 0.000 1.033 222 K CA 0.156 56.451 56.287 0.012 0.000 1.089 222 K CB 1.249 33.765 32.500 0.026 0.000 0.857 222 K HN 0.178 nan 8.250 nan 0.000 0.522 223 G N 2.257 111.045 108.800 -0.020 0.000 2.153 223 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 223 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 223 G C 0.817 175.683 174.900 -0.056 0.000 0.994 223 G CA 0.362 45.408 45.100 -0.090 0.000 0.698 223 G HN 0.220 nan 8.290 nan 0.000 0.521 224 R N -0.232 120.283 120.500 0.025 0.000 2.276 224 R HA 0.233 4.573 4.340 -0.001 0.000 0.196 224 R C 2.661 179.008 176.300 0.079 0.000 0.961 224 R CA 1.409 57.535 56.100 0.044 0.000 1.024 224 R CB -0.543 29.838 30.300 0.134 0.000 0.940 224 R HN 0.398 nan 8.270 nan 0.000 0.480 225 T N 0.120 114.722 114.554 0.080 0.000 2.746 225 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 225 T C 1.844 176.608 174.700 0.106 0.000 1.039 225 T CA 1.514 63.661 62.100 0.078 0.000 1.142 225 T CB -0.253 68.638 68.868 0.039 0.000 0.866 225 T HN 0.338 nan 8.240 nan 0.000 0.444 226 A N 1.203 124.053 122.820 0.050 0.000 1.933 226 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 226 A C 2.551 180.147 177.584 0.020 0.000 1.175 226 A CA 2.012 54.058 52.037 0.014 0.000 0.628 226 A CB -1.227 17.722 19.000 -0.085 0.000 0.814 226 A HN 0.463 nan 8.150 nan 0.000 0.444 227 T N -1.320 113.239 114.554 0.008 0.000 2.684 227 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 227 T C 1.833 176.603 174.700 0.116 0.000 1.036 227 T CA 1.927 64.046 62.100 0.032 0.000 1.148 227 T CB -0.440 68.197 68.868 -0.385 0.000 0.863 227 T HN 0.824 nan 8.240 nan 0.000 0.436 228 H N 1.106 120.180 119.070 0.006 0.000 2.293 228 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 228 H C 2.306 177.629 175.328 -0.009 0.000 1.082 228 H CA 1.623 57.699 56.048 0.046 0.000 1.308 228 H CB 0.113 29.947 29.762 0.121 0.000 1.375 228 H HN 0.151 nan 8.280 nan 0.000 0.495 229 E N 0.439 120.776 120.200 0.227 0.000 2.106 229 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 229 E C 2.482 179.132 176.600 0.083 0.000 0.984 229 E CA 0.967 57.478 56.400 0.184 0.000 0.806 229 E CB -0.095 29.712 29.700 0.178 0.000 0.750 229 E HN 0.641 nan 8.360 nan 0.000 0.458 230 I N 0.863 121.483 120.570 0.083 0.000 2.493 230 I HA -0.137 4.033 4.170 -0.001 0.000 0.254 230 I C 2.402 178.660 176.117 0.235 0.000 1.160 230 I CA 0.919 62.287 61.300 0.113 0.000 1.445 230 I CB -0.479 37.486 38.000 -0.058 0.000 1.086 230 I HN 0.090 nan 8.210 nan 0.000 0.433 231 G N 0.501 109.424 108.800 0.205 0.000 2.446 231 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 231 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 231 G C 1.499 176.350 174.900 -0.082 0.000 1.168 231 G CA 0.794 45.947 45.100 0.089 0.000 0.771 231 G HN 0.350 nan 8.290 nan 0.000 0.551 232 H N -1.210 117.752 119.070 -0.179 0.000 2.353 232 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 232 H C 2.179 177.243 175.328 -0.440 0.000 1.090 232 H CA 1.225 56.949 56.048 -0.540 0.000 1.327 232 H CB -0.599 28.674 29.762 -0.815 0.000 1.383 232 H HN 0.586 nan 8.280 nan 0.000 0.508 233 W N 1.501 122.666 121.300 -0.226 0.000 2.364 233 W HA -0.113 4.546 4.660 -0.001 0.000 0.281 233 W C 1.292 177.752 176.519 -0.098 0.000 1.219 233 W CA 1.027 58.276 57.345 -0.160 0.000 1.220 233 W CB -0.274 29.119 29.460 -0.112 0.000 1.127 233 W HN 0.051 nan 8.180 nan 0.000 0.556 234 L N 0.994 122.227 121.223 0.017 0.000 2.741 234 L HA 0.153 4.492 4.340 -0.001 0.000 0.237 234 L C 1.052 177.892 176.870 -0.051 0.000 1.178 234 L CA 0.242 55.033 54.840 -0.082 0.000 0.973 234 L CB -0.895 41.177 42.059 0.022 0.000 1.255 234 L HN 0.146 nan 8.230 nan 0.000 0.498 235 N N 0.325 119.023 118.700 -0.003 0.000 2.937 235 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 235 N C -0.264 175.324 175.510 0.130 0.000 1.069 235 N CA -0.093 53.033 53.050 0.127 0.000 0.822 235 N CB -0.577 37.968 38.487 0.097 0.000 1.122 235 N HN 0.228 nan 8.380 nan 0.000 0.554 236 L N 1.435 122.689 121.223 0.051 0.000 2.334 236 L HA 0.440 4.780 4.340 -0.001 0.000 0.277 236 L C 0.002 176.881 176.870 0.016 0.000 1.075 236 L CA -0.470 54.408 54.840 0.064 0.000 0.804 236 L CB 0.617 42.686 42.059 0.018 0.000 1.174 236 L HN 0.006 nan 8.230 nan 0.000 0.438 237 Y N 0.018 120.396 120.300 0.130 0.000 2.453 237 Y HA 0.292 4.841 4.550 -0.001 0.000 0.326 237 Y C 0.424 176.277 175.900 -0.080 0.000 1.186 237 Y CA -0.520 57.610 58.100 0.051 0.000 1.200 237 Y CB 0.840 39.256 38.460 -0.073 0.000 1.247 237 Y HN 0.433 nan 8.280 nan 0.000 0.482 238 H N 2.078 121.114 119.070 -0.056 0.000 3.064 238 H HA -0.078 4.477 4.556 -0.001 0.000 0.329 238 H C 1.252 176.278 175.328 -0.504 0.000 1.020 238 H CA 0.328 56.033 56.048 -0.570 0.000 1.402 238 H CB 0.771 29.620 29.762 -1.522 0.000 1.379 238 H HN 0.725 nan 8.280 nan 0.000 0.594 239 I N 3.409 123.899 120.570 -0.132 0.000 2.454 239 I HA -0.243 3.926 4.170 -0.001 0.000 0.254 239 I C 1.466 177.610 176.117 0.045 0.000 1.156 239 I CA 1.071 62.375 61.300 0.007 0.000 1.433 239 I CB -0.029 38.026 38.000 0.092 0.000 1.082 239 I HN 0.763 nan 8.210 nan 0.000 0.432 240 W N 0.541 121.864 121.300 0.038 0.000 3.047 240 W HA 0.390 5.050 4.660 -0.001 0.000 0.250 240 W C 1.322 177.863 176.519 0.036 0.000 1.314 240 W CA 0.415 57.770 57.345 0.017 0.000 1.540 240 W CB -0.867 28.575 29.460 -0.030 0.000 1.127 240 W HN 0.155 nan 8.180 nan 0.000 0.679 241 G N 0.887 109.479 108.800 -0.347 0.000 2.175 241 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.244 241 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.244 241 G C 0.230 175.028 174.900 -0.170 0.000 0.982 241 G CA 0.003 44.984 45.100 -0.199 0.000 0.641 241 G HN 0.329 nan 8.290 nan 0.000 0.527 242 D N 0.181 120.430 120.400 -0.251 0.000 2.746 242 D HA -0.130 4.510 4.640 -0.001 0.000 0.236 242 D C 0.499 176.872 176.300 0.122 0.000 1.129 242 D CA 1.765 55.806 54.000 0.068 0.000 0.691 242 D CB -0.996 39.822 40.800 0.031 0.000 1.077 242 D HN 0.792 nan 8.370 nan 0.000 0.432 243 E N -0.069 120.223 120.200 0.153 0.000 2.437 243 E HA 0.232 4.582 4.350 -0.001 0.000 0.263 243 E C 1.016 177.610 176.600 -0.010 0.000 1.030 243 E CA 0.144 56.567 56.400 0.038 0.000 0.934 243 E CB 0.701 30.426 29.700 0.041 0.000 0.943 243 E HN 0.289 nan 8.360 nan 0.000 0.444 244 L N 2.521 123.632 121.223 -0.187 0.000 2.468 244 L HA 0.242 4.582 4.340 -0.001 0.000 0.254 244 L C 2.023 178.665 176.870 -0.379 0.000 1.171 244 L CA -0.412 54.244 54.840 -0.307 0.000 0.809 244 L CB 0.457 42.185 42.059 -0.553 0.000 1.155 244 L HN 0.578 nan 8.230 nan 0.000 0.473 245 R N 0.789 121.153 120.500 -0.227 0.000 2.127 245 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 245 R C 1.757 178.047 176.300 -0.017 0.000 1.134 245 R CA 1.898 57.974 56.100 -0.040 0.000 0.975 245 R CB -0.162 30.196 30.300 0.096 0.000 0.865 245 R HN 0.670 nan 8.270 nan 0.000 0.447 246 F N -0.483 119.498 119.950 0.052 0.000 2.749 246 F HA 0.364 4.891 4.527 -0.001 0.000 0.300 246 F C 0.064 175.889 175.800 0.042 0.000 1.103 246 F CA -0.717 57.308 58.000 0.042 0.000 1.342 246 F CB -0.152 38.869 39.000 0.034 0.000 1.098 246 F HN -0.249 nan 8.300 nan 0.000 0.586 247 E N 1.628 121.678 120.200 -0.250 0.000 2.319 247 E HA 0.005 4.355 4.350 -0.001 0.000 0.268 247 E C -0.518 176.073 176.600 -0.014 0.000 1.050 247 E CA -0.758 55.582 56.400 -0.099 0.000 0.878 247 E CB 0.579 30.161 29.700 -0.197 0.000 1.066 247 E HN 0.028 nan 8.360 nan 0.000 0.406 248 D N 2.977 123.392 120.400 0.024 0.000 2.472 248 D HA -0.040 4.599 4.640 -0.001 0.000 0.248 248 D C -1.503 174.815 176.300 0.030 0.000 1.174 248 D CA -1.421 52.599 54.000 0.033 0.000 0.883 248 D CB 0.887 41.709 40.800 0.036 0.000 1.149 248 D HN 0.139 nan 8.370 nan 0.000 0.488 249 P HA -0.036 nan 4.420 nan 0.000 0.230 249 P C 0.823 178.168 177.300 0.074 0.000 1.158 249 P CA 0.370 63.507 63.100 0.062 0.000 0.769 249 P CB 0.128 31.864 31.700 0.060 0.000 0.807 250 c N -0.444 118.190 118.600 0.056 0.000 2.855 250 c HA 0.160 4.730 4.570 -0.001 0.000 0.279 250 c C 2.498 176.614 174.090 0.043 0.000 1.270 250 c CA 0.660 57.023 56.329 0.056 0.000 1.702 250 c CB -1.573 40.966 42.510 0.048 0.000 1.949 250 c HN 0.344 nan 8.230 nan 0.000 0.618 251 S N -0.058 115.663 115.700 0.035 0.000 2.486 251 S HA 0.183 4.652 4.470 -0.001 0.000 0.220 251 S C 0.661 175.264 174.600 0.006 0.000 1.011 251 S CA 0.073 58.285 58.200 0.020 0.000 0.921 251 S CB 0.206 63.416 63.200 0.016 0.000 0.785 251 S HN 0.609 nan 8.310 nan 0.000 0.517 252 R N 0.950 121.454 120.500 0.006 0.000 2.720 252 R HA 0.666 5.006 4.340 -0.001 0.000 0.272 252 R C -0.750 175.533 176.300 -0.027 0.000 0.991 252 R CA -0.336 55.750 56.100 -0.023 0.000 1.010 252 R CB 1.685 31.963 30.300 -0.037 0.000 1.141 252 R HN 0.245 nan 8.270 nan 0.000 0.494 253 S N -0.037 115.626 115.700 -0.061 0.000 2.532 253 S HA 0.111 4.581 4.470 -0.001 0.000 0.301 253 S C 0.124 174.666 174.600 -0.098 0.000 1.083 253 S CA -0.833 57.331 58.200 -0.060 0.000 1.025 253 S CB 1.220 64.386 63.200 -0.057 0.000 1.056 253 S HN 0.718 nan 8.310 nan 0.000 0.494 254 D N 1.769 122.129 120.400 -0.066 0.000 2.340 254 D HA 0.069 4.709 4.640 -0.001 0.000 0.220 254 D C -0.060 176.217 176.300 -0.039 0.000 1.039 254 D CA 0.178 54.149 54.000 -0.049 0.000 0.866 254 D CB -0.179 40.618 40.800 -0.004 0.000 0.913 254 D HN 0.648 nan 8.370 nan 0.000 0.523 255 E N -1.195 118.969 120.200 -0.060 0.000 2.868 255 E HA -0.128 4.221 4.350 -0.001 0.000 0.278 255 E C -0.824 175.766 176.600 -0.016 0.000 1.009 255 E CA 0.373 56.743 56.400 -0.050 0.000 0.856 255 E CB -1.992 27.661 29.700 -0.078 0.000 1.428 255 E HN 0.296 nan 8.360 nan 0.000 0.423 256 V N 1.128 121.037 119.914 -0.008 0.000 2.482 256 V HA 0.149 4.268 4.120 -0.001 0.000 0.295 256 V C 0.961 177.050 176.094 -0.009 0.000 1.026 256 V CA -0.605 61.694 62.300 -0.002 0.000 0.856 256 V CB 1.949 33.776 31.823 0.007 0.000 1.001 256 V HN -0.119 nan 8.190 nan 0.000 0.424 257 D N 2.614 123.010 120.400 -0.007 0.000 2.144 257 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 257 D C 1.561 177.856 176.300 -0.009 0.000 0.984 257 D CA 1.778 55.776 54.000 -0.003 0.000 0.834 257 D CB 0.122 40.924 40.800 0.003 0.000 0.955 257 D HN 0.856 nan 8.370 nan 0.000 0.465 258 D N 0.053 120.440 120.400 -0.021 0.000 2.340 258 D HA -0.070 4.570 4.640 -0.001 0.000 0.220 258 D C 0.092 176.326 176.300 -0.110 0.000 1.039 258 D CA 0.130 54.104 54.000 -0.042 0.000 0.866 258 D CB -0.712 40.068 40.800 -0.032 0.000 0.913 258 D HN 0.058 nan 8.370 nan 0.000 0.523 259 T N -0.914 113.583 114.554 -0.094 0.000 2.728 259 T HA 0.502 4.851 4.350 -0.001 0.000 0.296 259 T C -2.605 172.048 174.700 -0.078 0.000 0.940 259 T CA -1.940 60.079 62.100 -0.136 0.000 1.013 259 T CB 1.298 70.115 68.868 -0.085 0.000 0.912 259 T HN -0.208 nan 8.240 nan 0.000 0.484 260 P HA 0.098 nan 4.420 nan 0.000 0.265 260 P C 0.173 177.496 177.300 0.039 0.000 1.187 260 P CA -0.276 62.832 63.100 0.014 0.000 0.766 260 P CB 0.335 32.077 31.700 0.069 0.000 0.820 261 N N 2.511 121.243 118.700 0.054 0.000 2.412 261 N HA -0.010 4.730 4.740 -0.001 0.000 0.254 261 N C -0.527 175.040 175.510 0.095 0.000 1.232 261 N CA 0.602 53.691 53.050 0.064 0.000 0.880 261 N CB 0.156 38.676 38.487 0.055 0.000 1.076 261 N HN 0.373 nan 8.380 nan 0.000 0.458 262 Q N 2.265 122.137 119.800 0.119 0.000 2.345 262 Q HA 0.592 4.932 4.340 -0.001 0.000 0.275 262 Q C -0.323 175.785 176.000 0.180 0.000 1.063 262 Q CA -0.867 55.033 55.803 0.162 0.000 0.819 262 Q CB 1.499 30.357 28.738 0.199 0.000 1.356 262 Q HN 0.623 nan 8.270 nan 0.000 0.418 263 A N 3.524 126.437 122.820 0.155 0.000 1.819 263 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 263 A C 0.192 177.862 177.584 0.143 0.000 1.226 263 A CA 1.549 53.663 52.037 0.130 0.000 0.608 263 A CB -0.118 18.937 19.000 0.092 0.000 0.877 263 A HN 0.829 nan 8.150 nan 0.000 0.452 264 D N -1.665 118.755 120.400 0.033 0.000 2.497 264 D HA 0.473 5.112 4.640 -0.001 0.000 0.243 264 D C -2.852 173.116 176.300 -0.554 0.000 1.039 264 D CA -1.510 52.349 54.000 -0.235 0.000 1.052 264 D CB 0.857 41.558 40.800 -0.166 0.000 1.344 264 D HN 0.044 nan 8.370 nan 0.000 0.553 265 P HA 0.071 nan 4.420 nan 0.000 0.269 265 P C -0.515 176.283 177.300 -0.835 0.000 1.209 265 P CA -0.218 61.951 63.100 -1.552 0.000 0.776 265 P CB 0.828 31.214 31.700 -2.190 0.000 0.876 266 N N 1.816 120.134 118.700 -0.636 0.000 2.473 266 N HA 0.402 5.142 4.740 -0.001 0.000 0.291 266 N C -0.403 174.763 175.510 -0.573 0.000 1.083 266 N CA -0.074 52.688 53.050 -0.482 0.000 0.951 266 N CB 0.697 38.987 38.487 -0.328 0.000 1.164 266 N HN 0.315 nan 8.380 nan 0.000 0.480 267 F N -0.326 119.555 119.950 -0.115 0.000 2.594 267 F HA 0.587 5.113 4.527 -0.001 0.000 0.335 267 F C 1.419 177.173 175.800 -0.076 0.000 1.058 267 F CA -0.114 57.859 58.000 -0.045 0.000 0.981 267 F CB 1.170 40.145 39.000 -0.041 0.000 1.289 267 F HN 0.626 nan 8.300 nan 0.000 0.490 268 G N 0.822 109.728 108.800 0.177 0.000 2.556 268 G HA2 0.041 4.000 3.960 -0.001 0.000 0.283 268 G HA3 0.041 4.000 3.960 -0.001 0.000 0.283 268 G C -0.628 174.266 174.900 -0.010 0.000 1.177 268 G CA -0.102 45.025 45.100 0.046 0.000 0.978 268 G HN 1.535 nan 8.290 nan 0.000 0.554 269 A N 1.015 123.801 122.820 -0.057 0.000 2.893 269 A HA 0.755 5.074 4.320 -0.001 0.000 0.333 269 A C -1.960 175.521 177.584 -0.171 0.000 1.152 269 A CA -0.344 51.651 52.037 -0.070 0.000 0.782 269 A CB 0.867 19.852 19.000 -0.024 0.000 1.108 269 A HN 0.591 nan 8.150 nan 0.000 0.469 270 P HA 0.305 nan 4.420 nan 0.000 0.269 270 P C 0.021 177.062 177.300 -0.432 0.000 1.215 270 P CA 0.023 62.747 63.100 -0.626 0.000 0.780 270 P CB 0.798 31.683 31.700 -1.358 0.000 0.898 271 S N 0.735 116.329 115.700 -0.175 0.000 2.525 271 S HA 0.293 4.763 4.470 -0.001 0.000 0.278 271 S C -0.704 174.053 174.600 0.262 0.000 1.234 271 S CA -0.660 57.587 58.200 0.078 0.000 1.058 271 S CB 0.338 63.578 63.200 0.067 0.000 0.983 271 S HN 0.405 nan 8.310 nan 0.000 0.495 272 Y N 4.414 124.921 120.300 0.344 0.000 2.335 272 Y HA 0.465 5.015 4.550 -0.001 0.000 0.331 272 Y C -2.073 173.930 175.900 0.171 0.000 1.094 272 Y CA -1.668 56.654 58.100 0.370 0.000 1.253 272 Y CB 0.450 39.060 38.460 0.250 0.000 1.203 272 Y HN 0.503 nan 8.280 nan 0.000 0.508 273 P HA 0.197 nan 4.420 nan 0.000 0.287 273 P C -1.673 175.611 177.300 -0.027 0.000 1.270 273 P CA -0.365 62.372 63.100 -0.606 0.000 0.844 273 P CB 1.317 32.538 31.700 -0.798 0.000 1.068 274 H N 1.564 120.700 119.070 0.110 0.000 2.725 274 H HA 0.318 4.873 4.556 -0.001 0.000 0.283 274 H C -1.071 174.320 175.328 0.104 0.000 1.110 274 H CA -0.484 55.620 56.048 0.094 0.000 1.289 274 H CB 0.819 30.634 29.762 0.089 0.000 1.400 274 H HN 0.040 nan 8.280 nan 0.000 0.493 275 V N 4.708 124.510 119.914 -0.186 0.000 2.583 275 V HA 0.252 4.372 4.120 -0.001 0.000 0.287 275 V C 0.311 176.327 176.094 -0.131 0.000 1.051 275 V CA -0.031 62.215 62.300 -0.090 0.000 1.010 275 V CB 1.267 33.039 31.823 -0.086 0.000 0.988 275 V HN 0.887 nan 8.190 nan 0.000 0.478 276 S N 2.084 117.787 115.700 0.005 0.000 2.607 276 S HA 0.397 4.867 4.470 -0.001 0.000 0.273 276 S C -0.154 174.476 174.600 0.050 0.000 1.148 276 S CA -0.252 57.962 58.200 0.023 0.000 0.833 276 S CB 1.435 64.685 63.200 0.084 0.000 1.130 276 S HN 1.079 nan 8.310 nan 0.000 0.470 277 c N 1.256 119.882 118.600 0.044 0.000 4.356 277 c HA -0.138 4.432 4.570 -0.001 0.000 0.296 277 c C 1.186 175.302 174.090 0.043 0.000 1.424 277 c CA 0.708 57.066 56.329 0.049 0.000 2.000 277 c CB -3.278 39.272 42.510 0.067 0.000 1.262 277 c HN 1.737 nan 8.230 nan 0.000 0.789 278 S N -0.609 115.110 115.700 0.030 0.000 3.587 278 S HA -0.260 4.210 4.470 -0.001 0.000 0.337 278 S C 0.666 175.290 174.600 0.040 0.000 1.119 278 S CA 1.227 59.443 58.200 0.027 0.000 0.976 278 S CB -0.794 62.421 63.200 0.024 0.000 0.922 278 S HN 1.109 nan 8.310 nan 0.000 0.503 279 N N 0.799 119.531 118.700 0.055 0.000 2.313 279 N HA 0.284 5.024 4.740 -0.001 0.000 0.207 279 N C 0.556 176.116 175.510 0.084 0.000 1.141 279 N CA 0.438 53.538 53.050 0.083 0.000 0.830 279 N CB -0.288 38.268 38.487 0.115 0.000 1.008 279 N HN 0.479 nan 8.380 nan 0.000 0.481 280 G N 0.999 109.825 108.800 0.043 0.000 2.634 280 G HA2 0.302 4.262 3.960 -0.001 0.000 0.255 280 G HA3 0.302 4.262 3.960 -0.001 0.000 0.255 280 G C -1.069 173.845 174.900 0.024 0.000 1.205 280 G CA -0.894 44.217 45.100 0.018 0.000 0.884 280 G HN 0.198 nan 8.290 nan 0.000 0.549 281 P HA 0.042 nan 4.420 nan 0.000 0.251 281 P C 0.868 178.119 177.300 -0.083 0.000 1.223 281 P CA 0.121 63.196 63.100 -0.041 0.000 0.796 281 P CB 0.488 32.161 31.700 -0.045 0.000 1.068 282 N N 0.423 119.109 118.700 -0.023 0.000 2.300 282 N HA 0.030 4.770 4.740 -0.001 0.000 0.179 282 N C 1.428 176.974 175.510 0.060 0.000 1.016 282 N CA 1.484 54.503 53.050 -0.052 0.000 0.876 282 N CB -0.457 38.021 38.487 -0.014 0.000 0.979 282 N HN 0.257 nan 8.380 nan 0.000 0.432 283 G N 0.876 109.783 108.800 0.178 0.000 2.681 283 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 283 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 283 G C -0.899 174.258 174.900 0.427 0.000 1.353 283 G CA -0.212 45.029 45.100 0.236 0.000 0.872 283 G HN 0.197 nan 8.290 nan 0.000 0.557 292 Y N 0.389 120.683 120.300 -0.010 0.000 2.682 292 Y HA 0.249 4.799 4.550 -0.001 0.000 0.251 292 Y C 0.555 176.387 175.900 -0.114 0.000 1.172 292 Y CA -0.389 57.599 58.100 -0.188 0.000 1.186 292 Y CB 0.086 38.156 38.460 -0.649 0.000 1.216 292 Y HN 0.180 nan 8.280 nan 0.000 0.540 293 V N -1.919 118.071 119.914 0.126 0.000 3.319 293 V HA 0.203 4.323 4.120 -0.001 0.000 0.303 293 V C 0.557 176.766 176.094 0.192 0.000 1.094 293 V CA -1.081 61.294 62.300 0.126 0.000 1.106 293 V CB 0.585 32.488 31.823 0.133 0.000 1.099 293 V HN -0.025 nan 8.190 nan 0.000 0.476 294 D N 1.313 121.798 120.400 0.141 0.000 2.419 294 D HA 0.057 4.697 4.640 -0.001 0.000 0.236 294 D C 0.829 177.193 176.300 0.106 0.000 1.165 294 D CA 0.202 54.251 54.000 0.081 0.000 0.882 294 D CB 0.624 41.386 40.800 -0.064 0.000 1.201 294 D HN 0.749 nan 8.370 nan 0.000 0.443 295 D N 0.387 120.849 120.400 0.104 0.000 2.133 295 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 295 D C 1.799 178.147 176.300 0.080 0.000 0.997 295 D CA 1.384 55.460 54.000 0.126 0.000 0.840 295 D CB -0.040 40.827 40.800 0.111 0.000 0.947 295 D HN 0.561 nan 8.370 nan 0.000 0.452 296 K N -0.551 119.869 120.400 0.034 0.000 2.442 296 K HA 0.001 4.321 4.320 -0.001 0.000 0.198 296 K C 0.546 177.171 176.600 0.042 0.000 1.042 296 K CA 0.475 56.778 56.287 0.027 0.000 0.958 296 K CB -0.043 32.458 32.500 0.002 0.000 0.766 296 K HN 0.102 nan 8.250 nan 0.000 0.474 302 T N -1.385 113.253 114.554 0.139 0.000 2.902 302 T HA 0.270 4.620 4.350 -0.001 0.000 0.280 302 T C 0.564 175.296 174.700 0.052 0.000 0.992 302 T CA -0.663 61.459 62.100 0.037 0.000 1.015 302 T CB 1.648 70.495 68.868 -0.036 0.000 1.044 302 T HN 0.557 nan 8.240 nan 0.000 0.520 303 Q N 0.954 120.769 119.800 0.026 0.000 2.124 303 Q HA -0.030 4.309 4.340 -0.001 0.000 0.202 303 Q C 2.445 178.453 176.000 0.013 0.000 0.977 303 Q CA 2.000 57.816 55.803 0.022 0.000 0.850 303 Q CB -1.080 27.669 28.738 0.019 0.000 0.901 303 Q HN 0.999 nan 8.270 nan 0.000 0.429 304 G N 0.727 109.532 108.800 0.008 0.000 2.422 304 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 304 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 304 G C 1.395 176.301 174.900 0.010 0.000 1.146 304 G CA 0.581 45.684 45.100 0.005 0.000 0.769 304 G HN 0.360 nan 8.290 nan 0.000 0.547 305 Q N 0.071 119.884 119.800 0.021 0.000 2.119 305 Q HA 0.062 4.402 4.340 -0.001 0.000 0.201 305 Q C 3.021 179.005 176.000 -0.026 0.000 0.972 305 Q CA 1.054 56.870 55.803 0.021 0.000 0.847 305 Q CB -0.243 28.544 28.738 0.083 0.000 0.903 305 Q HN 0.471 nan 8.270 nan 0.000 0.433 306 A N 0.504 123.309 122.820 -0.026 0.000 1.940 306 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 306 A C 2.210 179.779 177.584 -0.026 0.000 1.176 306 A CA 1.937 53.949 52.037 -0.042 0.000 0.631 306 A CB -0.924 18.068 19.000 -0.012 0.000 0.814 306 A HN 0.325 nan 8.150 nan 0.000 0.446 307 T N -0.362 114.185 114.554 -0.011 0.000 2.684 307 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 307 T C 2.063 176.758 174.700 -0.007 0.000 1.036 307 T CA 1.634 63.730 62.100 -0.006 0.000 1.148 307 T CB -0.248 68.620 68.868 -0.000 0.000 0.863 307 T HN 0.535 nan 8.240 nan 0.000 0.436 308 R N 0.286 120.784 120.500 -0.003 0.000 2.081 308 R HA -0.038 4.302 4.340 -0.001 0.000 0.235 308 R C 2.539 178.832 176.300 -0.011 0.000 1.131 308 R CA 1.031 57.135 56.100 0.006 0.000 0.960 308 R CB -0.738 29.581 30.300 0.031 0.000 0.856 308 R HN 0.251 nan 8.270 nan 0.000 0.436 309 V N 1.937 121.830 119.914 -0.035 0.000 2.343 309 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 309 V C 1.755 177.822 176.094 -0.045 0.000 1.051 309 V CA 1.757 64.025 62.300 -0.054 0.000 1.036 309 V CB -0.555 31.216 31.823 -0.087 0.000 0.654 309 V HN 0.336 nan 8.190 nan 0.000 0.451 310 N N 0.588 119.269 118.700 -0.032 0.000 2.166 310 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 310 N C 1.864 177.361 175.510 -0.021 0.000 1.019 310 N CA 1.662 54.698 53.050 -0.024 0.000 0.856 310 N CB -0.518 37.960 38.487 -0.015 0.000 0.993 310 N HN 0.503 nan 8.380 nan 0.000 0.426 311 A N 0.216 123.025 122.820 -0.018 0.000 1.930 311 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 311 A C 2.675 180.246 177.584 -0.022 0.000 1.175 311 A CA 1.368 53.396 52.037 -0.014 0.000 0.627 311 A CB -1.178 17.818 19.000 -0.007 0.000 0.815 311 A HN 0.483 nan 8.150 nan 0.000 0.443 312 C N -0.439 118.840 119.300 -0.035 0.000 2.432 312 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 312 C C 2.604 177.552 174.990 -0.070 0.000 1.249 312 C CA 1.208 60.187 59.018 -0.064 0.000 1.725 312 C CB -1.528 26.154 27.740 -0.096 0.000 2.028 312 C HN 0.586 nan 8.230 nan 0.000 0.477 313 L N 0.421 121.608 121.223 -0.060 0.000 2.141 313 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 313 L C 2.182 179.048 176.870 -0.007 0.000 1.094 313 L CA 2.045 56.864 54.840 -0.034 0.000 0.763 313 L CB -0.671 41.369 42.059 -0.031 0.000 0.908 313 L HN 0.379 nan 8.230 nan 0.000 0.437 314 D N -0.663 119.730 120.400 -0.012 0.000 2.323 314 D HA -0.024 4.615 4.640 -0.001 0.000 0.209 314 D C 1.451 177.748 176.300 -0.005 0.000 0.973 314 D CA 0.943 54.940 54.000 -0.005 0.000 0.874 314 D CB 0.365 41.161 40.800 -0.007 0.000 0.930 314 D HN 0.231 nan 8.370 nan 0.000 0.521 315 G N 0.015 108.809 108.800 -0.010 0.000 2.694 315 G HA2 0.121 4.080 3.960 -0.001 0.000 0.212 315 G HA3 0.121 4.080 3.960 -0.001 0.000 0.212 315 G C -1.297 173.597 174.900 -0.010 0.000 2.030 315 G CA -0.007 45.087 45.100 -0.010 0.000 0.731 315 G HN 0.027 nan 8.290 nan 0.000 0.795 316 P HA -0.023 nan 4.420 nan 0.000 0.220 316 P C 0.805 178.095 177.300 -0.017 0.000 1.148 316 P CA 0.890 63.977 63.100 -0.022 0.000 0.803 316 P CB 0.192 31.869 31.700 -0.039 0.000 0.782 317 R N -0.118 120.369 120.500 -0.022 0.000 2.633 317 R HA 0.182 4.522 4.340 -0.001 0.000 0.348 317 R C 1.675 178.065 176.300 0.150 0.000 1.100 317 R CA 0.170 56.314 56.100 0.073 0.000 1.068 317 R CB -0.135 30.118 30.300 -0.078 0.000 1.351 317 R HN 0.213 nan 8.270 nan 0.000 0.575 318 S N -0.122 115.615 115.700 0.062 0.000 2.474 318 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 318 S C 1.947 176.568 174.600 0.036 0.000 0.997 318 S CA 1.242 59.471 58.200 0.048 0.000 0.949 318 S CB -0.067 63.141 63.200 0.014 0.000 0.766 318 S HN 0.336 nan 8.310 nan 0.000 0.517 319 S N 0.735 116.434 115.700 -0.001 0.000 2.474 319 S HA 0.042 4.511 4.470 -0.001 0.000 0.235 319 S C 1.230 175.709 174.600 -0.202 0.000 0.997 319 S CA 0.401 58.525 58.200 -0.126 0.000 0.949 319 S CB -0.965 62.106 63.200 -0.215 0.000 0.766 319 S HN 0.542 nan 8.310 nan 0.000 0.517 320 F N 1.670 121.610 119.950 -0.017 0.000 2.710 320 F HA 0.394 4.921 4.527 -0.001 0.000 0.298 320 F C 0.982 176.769 175.800 -0.021 0.000 1.137 320 F CA -0.224 57.767 58.000 -0.014 0.000 1.444 320 F CB -0.228 38.777 39.000 0.009 0.000 1.111 320 F HN 0.095 nan 8.300 nan 0.000 0.580 321 L N 0.161 121.455 121.223 0.117 0.000 2.439 321 L HA 0.311 4.650 4.340 -0.001 0.000 0.269 321 L C 0.948 177.835 176.870 0.029 0.000 1.179 321 L CA -0.815 54.062 54.840 0.061 0.000 0.828 321 L CB 0.255 42.335 42.059 0.036 0.000 1.106 321 L HN 0.008 nan 8.230 nan 0.000 0.467 322 A N 0.000 122.833 122.820 0.022 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 322 A CA 0.000 52.041 52.037 0.007 0.000 0.836 322 A CB 0.000 19.002 19.000 0.004 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486