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 2jkt_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIRFILIQNR AGKTRLAKWY MQFDDDEKQK LIEEVHAVVT VRDAKHTNFV DATA SEQUENCE EFRNFKIIYR RYAGLYFCIC VDVNDNNLAY LEAIHNFVEV LNEYFHNVCE DATA SEQUENCE LDLVFNFYKV YTVVDEMFLA GEIRETSQTK VLKQLLMLQS LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 I N 5.118 125.550 120.570 -0.231 0.000 2.396 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 2 I C 0.897 176.892 176.117 -0.204 0.000 1.056 2 I CA -0.730 60.366 61.300 -0.340 0.000 1.365 2 I CB 0.667 38.431 38.000 -0.393 0.000 1.407 2 I HN 0.773 nan 8.210 nan 0.000 0.509 3 R N 5.751 126.066 120.500 -0.307 0.000 2.055 3 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 3 R C 0.164 176.575 176.300 0.186 0.000 1.143 3 R CA 1.319 57.319 56.100 -0.167 0.000 0.945 3 R CB -0.478 29.475 30.300 -0.579 0.000 0.841 3 R HN 0.660 nan 8.270 nan 0.000 0.429 4 F N -2.410 117.529 119.950 -0.018 0.000 2.754 4 F HA 0.696 5.222 4.527 -0.000 0.000 0.320 4 F C -0.883 174.742 175.800 -0.291 0.000 1.156 4 F CA -1.702 56.205 58.000 -0.155 0.000 0.950 4 F CB 1.112 39.868 39.000 -0.407 0.000 1.388 4 F HN -0.256 nan 8.300 nan 0.000 0.485 5 I N 2.421 122.905 120.570 -0.143 0.000 2.500 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 5 I C -1.567 174.379 176.117 -0.285 0.000 1.063 5 I CA -0.600 60.542 61.300 -0.263 0.000 1.062 5 I CB 1.827 39.600 38.000 -0.378 0.000 1.223 5 I HN 0.417 nan 8.210 nan 0.000 0.435 6 L N 7.235 128.343 121.223 -0.191 0.000 2.334 6 L HA 0.600 4.939 4.340 -0.000 0.000 0.270 6 L C -0.343 176.374 176.870 -0.256 0.000 1.018 6 L CA -0.412 54.286 54.840 -0.236 0.000 0.811 6 L CB 1.823 43.791 42.059 -0.151 0.000 1.271 6 L HN 0.367 nan 8.230 nan 0.000 0.443 7 I N 2.481 122.880 120.570 -0.285 0.000 2.796 7 I HA 0.205 4.374 4.170 -0.000 0.000 0.277 7 I C -0.784 175.203 176.117 -0.217 0.000 1.331 7 I CA -0.454 60.609 61.300 -0.394 0.000 0.983 7 I CB 0.861 38.508 38.000 -0.589 0.000 1.410 7 I HN 0.630 nan 8.210 nan 0.000 0.561 8 Q N 2.685 122.439 119.800 -0.077 0.000 2.241 8 Q HA 0.544 4.884 4.340 -0.000 0.000 0.262 8 Q C -0.632 175.427 176.000 0.098 0.000 1.014 8 Q CA -0.973 54.829 55.803 -0.002 0.000 0.885 8 Q CB 1.795 30.539 28.738 0.009 0.000 1.311 8 Q HN 0.463 nan 8.270 nan 0.000 0.461 9 N N 0.295 119.038 118.700 0.072 0.000 2.476 9 N HA 0.183 4.923 4.740 -0.000 0.000 0.287 9 N C 0.359 175.980 175.510 0.186 0.000 1.262 9 N CA -0.671 52.427 53.050 0.080 0.000 0.980 9 N CB 0.576 39.078 38.487 0.026 0.000 1.163 9 N HN 0.681 nan 8.380 nan 0.000 0.592 10 R N -1.131 119.451 120.500 0.136 0.000 2.159 10 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 10 R C 1.323 177.800 176.300 0.295 0.000 1.131 10 R CA 1.647 57.902 56.100 0.259 0.000 0.982 10 R CB -0.518 29.863 30.300 0.135 0.000 0.868 10 R HN 0.710 nan 8.270 nan 0.000 0.453 11 A N -0.185 122.714 122.820 0.131 0.000 2.275 11 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 11 A C 1.382 178.822 177.584 -0.240 0.000 1.201 11 A CA 0.620 52.674 52.037 0.027 0.000 0.843 11 A CB 0.169 19.169 19.000 -0.000 0.000 0.873 11 A HN 0.406 nan 8.150 nan 0.000 0.492 12 G N -0.536 108.112 108.800 -0.253 0.000 2.136 12 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 12 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 12 G C 0.017 174.776 174.900 -0.234 0.000 0.989 12 G CA 0.160 44.960 45.100 -0.499 0.000 0.682 12 G HN 0.287 nan 8.290 nan 0.000 0.522 13 K N 2.018 122.344 120.400 -0.124 0.000 2.336 13 K HA 0.301 4.621 4.320 -0.000 0.000 0.290 13 K C 0.836 177.396 176.600 -0.066 0.000 1.067 13 K CA 0.137 56.374 56.287 -0.083 0.000 0.962 13 K CB 0.349 32.817 32.500 -0.053 0.000 1.008 13 K HN 0.267 nan 8.250 nan 0.000 0.467 14 T N 3.700 118.211 114.554 -0.071 0.000 2.934 14 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 14 T C 1.365 176.024 174.700 -0.068 0.000 1.042 14 T CA 0.235 62.292 62.100 -0.071 0.000 1.145 14 T CB 0.632 69.466 68.868 -0.057 0.000 0.982 14 T HN 0.411 nan 8.240 nan 0.000 0.544 15 R N 0.811 121.257 120.500 -0.089 0.000 2.544 15 R HA 0.302 4.642 4.340 -0.000 0.000 0.303 15 R C -0.754 175.495 176.300 -0.086 0.000 0.939 15 R CA -0.333 55.726 56.100 -0.068 0.000 1.102 15 R CB 0.554 30.817 30.300 -0.063 0.000 1.440 15 R HN 0.372 nan 8.270 nan 0.000 0.532 16 L N -0.385 120.743 121.223 -0.157 0.000 2.545 16 L HA 0.642 4.982 4.340 -0.000 0.000 0.258 16 L C -2.024 174.677 176.870 -0.282 0.000 0.942 16 L CA -0.632 54.064 54.840 -0.240 0.000 0.855 16 L CB 2.264 44.163 42.059 -0.268 0.000 1.374 16 L HN 0.017 nan 8.230 nan 0.000 0.411 17 A N 3.627 126.262 122.820 -0.309 0.000 3.005 17 A HA 0.540 4.860 4.320 -0.000 0.000 0.308 17 A C -1.094 176.252 177.584 -0.397 0.000 1.173 17 A CA -0.578 51.220 52.037 -0.399 0.000 0.796 17 A CB 0.296 19.173 19.000 -0.204 0.000 1.325 17 A HN 0.514 nan 8.150 nan 0.000 0.467 18 K N 1.548 121.659 120.400 -0.481 0.000 2.310 18 K HA 0.445 4.765 4.320 -0.000 0.000 0.290 18 K C -1.068 175.129 176.600 -0.672 0.000 1.077 18 K CA 0.008 56.024 56.287 -0.452 0.000 0.922 18 K CB -0.018 32.215 32.500 -0.445 0.000 1.057 18 K HN 0.575 nan 8.250 nan 0.000 0.479 19 W N 4.113 125.240 121.300 -0.288 0.000 2.449 19 W HA 0.280 4.940 4.660 -0.000 0.000 0.331 19 W C 0.059 176.373 176.519 -0.342 0.000 1.119 19 W CA -0.393 56.857 57.345 -0.157 0.000 1.240 19 W CB 0.548 30.034 29.460 0.044 0.000 1.251 19 W HN 0.581 nan 8.180 nan 0.000 0.576 20 Y N 2.253 122.754 120.300 0.335 0.000 2.682 20 Y HA 0.315 4.865 4.550 -0.000 0.000 0.251 20 Y C 0.244 176.208 175.900 0.107 0.000 1.172 20 Y CA -0.663 57.535 58.100 0.165 0.000 1.186 20 Y CB 0.272 38.777 38.460 0.076 0.000 1.216 20 Y HN 0.217 nan 8.280 nan 0.000 0.540 21 M N -1.485 118.235 119.600 0.199 0.000 2.520 21 M HA 0.453 4.933 4.480 -0.000 0.000 0.280 21 M C -1.662 174.477 176.300 -0.268 0.000 1.232 21 M CA -0.997 54.269 55.300 -0.056 0.000 0.892 21 M CB 1.835 34.347 32.600 -0.146 0.000 1.728 21 M HN -0.148 nan 8.290 nan 0.000 0.475 22 Q N 2.113 121.735 119.800 -0.298 0.000 2.263 22 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 22 Q C -1.751 173.980 176.000 -0.449 0.000 1.104 22 Q CA 0.712 56.359 55.803 -0.260 0.000 0.909 22 Q CB 0.112 28.760 28.738 -0.149 0.000 1.214 22 Q HN 0.534 nan 8.270 nan 0.000 0.400 23 F N 1.003 120.874 119.950 -0.133 0.000 2.563 23 F HA 0.253 4.779 4.527 -0.000 0.000 0.316 23 F C 0.325 175.987 175.800 -0.231 0.000 1.076 23 F CA -1.306 56.567 58.000 -0.211 0.000 0.921 23 F CB 1.845 40.606 39.000 -0.398 0.000 1.209 23 F HN 0.407 nan 8.300 nan 0.000 0.462 24 D N 0.936 121.367 120.400 0.050 0.000 2.371 24 D HA 0.035 4.674 4.640 -0.000 0.000 0.242 24 D C 0.540 176.766 176.300 -0.122 0.000 1.218 24 D CA 0.027 54.003 54.000 -0.041 0.000 0.945 24 D CB 0.652 41.438 40.800 -0.023 0.000 1.137 24 D HN 0.451 nan 8.370 nan 0.000 0.464 25 D N -0.206 120.125 120.400 -0.114 0.000 2.117 25 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 25 D C 1.115 177.331 176.300 -0.140 0.000 0.982 25 D CA 0.944 54.861 54.000 -0.139 0.000 0.828 25 D CB -0.011 40.734 40.800 -0.093 0.000 0.967 25 D HN 0.292 nan 8.370 nan 0.000 0.464 26 D N 0.431 120.770 120.400 -0.101 0.000 2.263 26 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 26 D C 1.822 178.050 176.300 -0.119 0.000 0.971 26 D CA 0.599 54.545 54.000 -0.090 0.000 0.867 26 D CB 0.002 40.767 40.800 -0.059 0.000 0.929 26 D HN 0.414 nan 8.370 nan 0.000 0.492 27 E N 0.219 120.329 120.200 -0.150 0.000 2.033 27 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 27 E C 1.897 178.257 176.600 -0.399 0.000 0.979 27 E CA 0.530 56.793 56.400 -0.229 0.000 0.802 27 E CB 0.085 29.690 29.700 -0.159 0.000 0.763 27 E HN -0.013 nan 8.360 nan 0.000 0.449 28 K N 0.781 120.873 120.400 -0.512 0.000 2.218 28 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 28 K C 2.095 178.509 176.600 -0.309 0.000 1.046 28 K CA 1.245 57.084 56.287 -0.747 0.000 0.933 28 K CB 0.050 32.103 32.500 -0.745 0.000 0.728 28 K HN -0.067 nan 8.250 nan 0.000 0.454 29 Q N 0.656 120.336 119.800 -0.200 0.000 1.961 29 Q HA -0.045 4.295 4.340 -0.000 0.000 0.197 29 Q C 1.778 177.737 176.000 -0.069 0.000 0.977 29 Q CA 1.778 57.523 55.803 -0.097 0.000 0.830 29 Q CB -0.194 28.495 28.738 -0.082 0.000 0.896 29 Q HN 0.128 nan 8.270 nan 0.000 0.437 30 K N -0.471 119.882 120.400 -0.078 0.000 2.127 30 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 30 K C 1.911 178.504 176.600 -0.012 0.000 1.047 30 K CA 1.310 57.572 56.287 -0.041 0.000 0.927 30 K CB -0.289 32.180 32.500 -0.052 0.000 0.716 30 K HN 0.184 nan 8.250 nan 0.000 0.450 31 L N 1.363 122.548 121.223 -0.065 0.000 2.042 31 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 31 L C 1.999 178.921 176.870 0.087 0.000 1.076 31 L CA 1.603 56.447 54.840 0.006 0.000 0.749 31 L CB -0.423 41.520 42.059 -0.194 0.000 0.893 31 L HN 0.265 nan 8.230 nan 0.000 0.432 32 I N -1.172 119.422 120.570 0.040 0.000 2.353 32 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 32 I C 2.303 178.441 176.117 0.035 0.000 1.119 32 I CA 0.856 62.168 61.300 0.020 0.000 1.417 32 I CB -0.110 37.902 38.000 0.020 0.000 1.078 32 I HN 0.342 nan 8.210 nan 0.000 0.421 33 E N 0.616 120.840 120.200 0.040 0.000 2.058 33 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 33 E C 2.040 178.708 176.600 0.112 0.000 0.997 33 E CA 1.368 57.807 56.400 0.065 0.000 0.801 33 E CB -0.043 29.682 29.700 0.042 0.000 0.746 33 E HN 0.501 nan 8.360 nan 0.000 0.450 34 E N 0.280 120.557 120.200 0.128 0.000 2.031 34 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 34 E C 2.193 178.862 176.600 0.116 0.000 0.994 34 E CA 1.094 57.609 56.400 0.191 0.000 0.800 34 E CB -0.018 29.886 29.700 0.340 0.000 0.752 34 E HN 0.046 nan 8.360 nan 0.000 0.447 35 V N 1.092 121.018 119.914 0.020 0.000 2.660 35 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 35 V C 2.106 178.092 176.094 -0.180 0.000 1.088 35 V CA 2.130 64.277 62.300 -0.254 0.000 1.106 35 V CB -0.635 31.062 31.823 -0.209 0.000 0.686 35 V HN 0.322 nan 8.190 nan 0.000 0.481 36 H N 0.717 119.698 119.070 -0.148 0.000 2.294 36 H HA 0.057 4.612 4.556 -0.000 0.000 0.306 36 H C 2.162 177.401 175.328 -0.150 0.000 1.065 36 H CA 1.628 57.588 56.048 -0.147 0.000 1.343 36 H CB -0.402 29.318 29.762 -0.070 0.000 1.396 36 H HN 0.288 nan 8.280 nan 0.000 0.506 37 A N 0.008 122.743 122.820 -0.142 0.000 2.139 37 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 37 A C 2.315 179.775 177.584 -0.206 0.000 1.159 37 A CA 1.824 53.757 52.037 -0.173 0.000 0.662 37 A CB -0.687 18.297 19.000 -0.027 0.000 0.796 37 A HN 0.355 nan 8.150 nan 0.000 0.463 38 V N -2.288 117.485 119.914 -0.234 0.000 2.627 38 V HA -0.034 4.086 4.120 -0.000 0.000 0.239 38 V C 2.300 178.154 176.094 -0.400 0.000 1.077 38 V CA 1.150 63.304 62.300 -0.242 0.000 1.103 38 V CB 0.055 31.770 31.823 -0.180 0.000 0.802 38 V HN 0.252 nan 8.190 nan 0.000 0.482 39 V N -0.256 119.317 119.914 -0.568 0.000 2.719 39 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 39 V C 2.608 178.226 176.094 -0.793 0.000 1.065 39 V CA 2.546 64.322 62.300 -0.873 0.000 1.086 39 V CB 0.177 31.375 31.823 -1.043 0.000 0.700 39 V HN 0.640 nan 8.190 nan 0.000 0.467 40 T N -1.633 112.515 114.554 -0.676 0.000 2.985 40 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 40 T C 1.650 176.203 174.700 -0.245 0.000 1.076 40 T CA 1.447 63.252 62.100 -0.493 0.000 1.135 40 T CB 0.182 68.737 68.868 -0.521 0.000 0.890 40 T HN 0.264 nan 8.240 nan 0.000 0.480 41 V N 0.983 120.740 119.914 -0.261 0.000 3.461 41 V HA 0.332 4.452 4.120 -0.000 0.000 0.267 41 V C 0.765 176.781 176.094 -0.130 0.000 1.186 41 V CA 0.244 62.448 62.300 -0.161 0.000 1.154 41 V CB -0.500 31.227 31.823 -0.160 0.000 0.802 41 V HN 0.273 nan 8.190 nan 0.000 0.474 42 R N 1.397 121.816 120.500 -0.136 0.000 2.297 42 R HA 0.312 4.652 4.340 -0.000 0.000 0.308 42 R C -0.172 176.180 176.300 0.087 0.000 1.029 42 R CA 0.320 56.373 56.100 -0.077 0.000 0.929 42 R CB 0.736 31.010 30.300 -0.044 0.000 1.046 42 R HN 0.513 nan 8.270 nan 0.000 0.461 43 D N 1.838 122.337 120.400 0.164 0.000 3.035 43 D HA 0.275 4.915 4.640 -0.000 0.000 0.290 43 D C 0.755 177.135 176.300 0.134 0.000 1.360 43 D CA -0.166 53.927 54.000 0.156 0.000 0.862 43 D CB 0.997 41.881 40.800 0.139 0.000 1.078 43 D HN 0.558 nan 8.370 nan 0.000 0.487 44 A N 0.871 123.762 122.820 0.117 0.000 3.976 44 A HA -0.482 3.838 4.320 -0.000 0.000 0.246 44 A C 1.787 179.384 177.584 0.022 0.000 0.591 44 A CA 1.989 54.053 52.037 0.045 0.000 1.143 44 A CB -1.935 17.078 19.000 0.021 0.000 1.238 44 A HN 0.447 nan 8.150 nan 0.000 0.666 45 K N -0.346 120.073 120.400 0.031 0.000 2.288 45 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 45 K C 1.000 177.538 176.600 -0.104 0.000 1.048 45 K CA 0.831 57.092 56.287 -0.044 0.000 0.956 45 K CB -0.154 32.306 32.500 -0.067 0.000 0.746 45 K HN 0.825 nan 8.250 nan 0.000 0.461 46 H N -0.501 118.569 119.070 0.001 0.000 2.344 46 H HA 0.079 4.635 4.556 -0.000 0.000 0.333 46 H C -0.071 175.237 175.328 -0.035 0.000 1.607 46 H CA 0.283 56.334 56.048 0.006 0.000 1.455 46 H CB 1.123 30.905 29.762 0.034 0.000 1.716 46 H HN -0.043 nan 8.280 nan 0.000 0.646 47 T N -0.386 114.233 114.554 0.109 0.000 2.950 47 T HA 0.127 4.477 4.350 -0.000 0.000 0.288 47 T C 0.761 175.302 174.700 -0.265 0.000 1.035 47 T CA -0.790 61.251 62.100 -0.099 0.000 1.028 47 T CB 0.427 69.271 68.868 -0.040 0.000 1.109 47 T HN 0.499 nan 8.240 nan 0.000 0.514 48 N N 1.599 119.862 118.700 -0.729 0.000 2.471 48 N HA 0.106 4.846 4.740 -0.000 0.000 0.205 48 N C -0.907 174.145 175.510 -0.763 0.000 1.251 48 N CA 0.339 52.816 53.050 -0.955 0.000 0.843 48 N CB -0.050 37.858 38.487 -0.965 0.000 1.044 48 N HN 0.435 nan 8.380 nan 0.000 0.461 49 F N 0.151 120.191 119.950 0.151 0.000 2.578 49 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 49 F C -0.089 175.824 175.800 0.189 0.000 1.094 49 F CA -1.391 56.717 58.000 0.178 0.000 0.923 49 F CB 1.587 40.655 39.000 0.114 0.000 1.230 49 F HN -0.313 nan 8.300 nan 0.000 0.450 50 V N -1.319 118.796 119.914 0.334 0.000 2.760 50 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 50 V C -0.539 175.678 176.094 0.205 0.000 1.077 50 V CA -1.126 61.301 62.300 0.212 0.000 0.910 50 V CB 1.634 33.518 31.823 0.101 0.000 1.008 50 V HN 0.821 nan 8.190 nan 0.000 0.424 51 E N 2.316 122.620 120.200 0.174 0.000 2.452 51 E HA 0.257 4.607 4.350 -0.000 0.000 0.261 51 E C -1.459 175.288 176.600 0.245 0.000 0.987 51 E CA 0.450 56.948 56.400 0.163 0.000 0.926 51 E CB 0.666 30.428 29.700 0.103 0.000 0.934 51 E HN 0.651 nan 8.360 nan 0.000 0.452 52 F N 4.522 124.508 119.950 0.060 0.000 2.831 52 F HA 0.268 4.795 4.527 -0.000 0.000 0.346 52 F C 0.110 175.959 175.800 0.082 0.000 1.224 52 F CA -0.440 57.602 58.000 0.072 0.000 1.048 52 F CB 0.282 39.341 39.000 0.098 0.000 1.339 52 F HN 0.584 nan 8.300 nan 0.000 0.514 53 R N 1.786 122.021 120.500 -0.441 0.000 3.750 53 R HA -0.348 3.992 4.340 -0.000 0.000 0.495 53 R C 0.876 176.999 176.300 -0.295 0.000 0.241 53 R CA 1.927 57.788 56.100 -0.398 0.000 1.551 53 R CB -0.904 29.079 30.300 -0.528 0.000 0.956 53 R HN 0.768 nan 8.270 nan 0.000 0.584 54 N N 1.429 119.843 118.700 -0.476 0.000 2.467 54 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 54 N C 0.627 175.826 175.510 -0.518 0.000 1.106 54 N CA 1.169 53.907 53.050 -0.520 0.000 0.892 54 N CB -0.032 38.102 38.487 -0.587 0.000 0.969 54 N HN 0.218 nan 8.380 nan 0.000 0.454 55 F N 0.884 120.854 119.950 0.032 0.000 2.476 55 F HA 0.497 5.024 4.527 -0.000 0.000 0.358 55 F C 0.847 176.710 175.800 0.105 0.000 1.091 55 F CA -1.223 56.817 58.000 0.067 0.000 1.131 55 F CB 0.535 39.584 39.000 0.081 0.000 1.653 55 F HN -0.155 nan 8.300 nan 0.000 0.518 56 K N -0.222 120.378 120.400 0.333 0.000 2.512 56 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 56 K C -1.856 174.843 176.600 0.164 0.000 0.966 56 K CA -0.702 55.731 56.287 0.244 0.000 0.851 56 K CB 2.255 34.857 32.500 0.172 0.000 1.395 56 K HN 0.556 nan 8.250 nan 0.000 0.440 57 I N 2.894 123.549 120.570 0.143 0.000 2.355 57 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 57 I C -0.424 175.824 176.117 0.219 0.000 0.999 57 I CA -1.288 60.040 61.300 0.047 0.000 1.163 57 I CB 1.316 39.242 38.000 -0.122 0.000 1.316 57 I HN 0.499 nan 8.210 nan 0.000 0.454 58 I N 7.379 128.071 120.570 0.202 0.000 2.519 58 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 58 I C -0.279 176.030 176.117 0.320 0.000 1.047 58 I CA -0.310 61.187 61.300 0.328 0.000 1.381 58 I CB 0.098 38.268 38.000 0.284 0.000 1.417 58 I HN 0.521 nan 8.210 nan 0.000 0.540 59 Y N 3.988 124.355 120.300 0.111 0.000 2.565 59 Y HA 0.738 5.288 4.550 -0.000 0.000 0.330 59 Y C -1.015 174.984 175.900 0.165 0.000 1.150 59 Y CA -1.234 56.944 58.100 0.130 0.000 1.055 59 Y CB 1.457 39.957 38.460 0.066 0.000 1.337 59 Y HN 0.644 nan 8.280 nan 0.000 0.457 60 R N 3.297 123.947 120.500 0.250 0.000 2.651 60 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 60 R C -1.475 175.098 176.300 0.455 0.000 1.010 60 R CA -1.029 55.175 56.100 0.173 0.000 0.896 60 R CB 2.196 32.619 30.300 0.207 0.000 1.211 60 R HN 1.019 nan 8.270 nan 0.000 0.456 61 R N 2.289 122.954 120.500 0.275 0.000 2.500 61 R HA 0.295 4.635 4.340 -0.000 0.000 0.275 61 R C -1.419 174.942 176.300 0.101 0.000 1.051 61 R CA -0.046 56.199 56.100 0.242 0.000 1.088 61 R CB 0.672 31.020 30.300 0.080 0.000 1.063 61 R HN 0.534 nan 8.270 nan 0.000 0.511 62 Y N 2.603 122.900 120.300 -0.005 0.000 2.307 62 Y HA 0.353 4.903 4.550 -0.000 0.000 0.323 62 Y C 0.537 176.421 175.900 -0.027 0.000 1.100 62 Y CA 0.140 58.213 58.100 -0.045 0.000 1.140 62 Y CB 1.443 39.815 38.460 -0.147 0.000 1.159 62 Y HN 1.010 nan 8.280 nan 0.000 0.436 63 A N 1.897 124.751 122.820 0.057 0.000 5.479 63 A HA -0.278 4.042 4.320 -0.000 0.000 0.301 63 A C 1.837 179.405 177.584 -0.026 0.000 1.961 63 A CA 1.682 53.731 52.037 0.019 0.000 0.716 63 A CB -1.638 17.388 19.000 0.044 0.000 1.266 63 A HN 1.525 nan 8.150 nan 0.000 0.372 64 G N -0.897 107.892 108.800 -0.018 0.000 3.026 64 G HA2 0.442 4.402 3.960 -0.000 0.000 0.208 64 G HA3 0.442 4.402 3.960 -0.000 0.000 0.208 64 G C 0.288 175.128 174.900 -0.101 0.000 1.169 64 G CA 0.670 45.733 45.100 -0.062 0.000 0.788 64 G HN 0.688 nan 8.290 nan 0.000 0.533 65 L N 0.847 122.050 121.223 -0.033 0.000 2.305 65 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 65 L C -0.872 176.070 176.870 0.119 0.000 1.013 65 L CA -1.188 53.695 54.840 0.071 0.000 0.819 65 L CB 1.488 43.720 42.059 0.289 0.000 1.227 65 L HN 0.021 nan 8.230 nan 0.000 0.417 66 Y N 2.819 123.276 120.300 0.263 0.000 2.365 66 Y HA 0.271 4.820 4.550 -0.000 0.000 0.340 66 Y C -0.161 175.915 175.900 0.293 0.000 1.016 66 Y CA -0.206 58.083 58.100 0.316 0.000 1.196 66 Y CB 0.547 39.119 38.460 0.187 0.000 1.167 66 Y HN 0.272 nan 8.280 nan 0.000 0.509 67 F N 2.903 123.048 119.950 0.325 0.000 2.313 67 F HA 0.356 4.883 4.527 -0.000 0.000 0.369 67 F C -0.148 175.769 175.800 0.194 0.000 1.109 67 F CA -1.117 57.000 58.000 0.196 0.000 1.132 67 F CB 0.227 39.309 39.000 0.136 0.000 1.291 67 F HN 0.398 nan 8.300 nan 0.000 0.496 68 C N 4.854 124.258 119.300 0.174 0.000 2.365 68 C HA 0.682 5.142 4.460 -0.000 0.000 0.351 68 C C 0.350 175.308 174.990 -0.053 0.000 1.240 68 C CA -1.171 57.896 59.018 0.082 0.000 2.062 68 C CB 0.533 28.256 27.740 -0.029 0.000 2.387 68 C HN 0.588 nan 8.230 nan 0.000 0.537 69 I N 1.816 122.325 120.570 -0.102 0.000 2.447 69 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 69 I C -0.387 175.501 176.117 -0.381 0.000 1.023 69 I CA -0.006 61.125 61.300 -0.282 0.000 1.083 69 I CB 1.361 39.194 38.000 -0.277 0.000 1.245 69 I HN 0.676 nan 8.210 nan 0.000 0.434 70 C N 8.414 127.328 119.300 -0.644 0.000 2.325 70 C HA 0.731 5.191 4.460 -0.000 0.000 0.347 70 C C 0.288 174.957 174.990 -0.536 0.000 1.263 70 C CA -0.098 58.511 59.018 -0.681 0.000 1.806 70 C CB -0.355 26.556 27.740 -1.381 0.000 2.405 70 C HN 0.579 nan 8.230 nan 0.000 0.537 71 V N 3.715 123.443 119.914 -0.310 0.000 3.141 71 V HA 0.607 4.726 4.120 -0.000 0.000 0.312 71 V C -0.459 175.631 176.094 -0.007 0.000 1.157 71 V CA -0.834 61.309 62.300 -0.261 0.000 1.041 71 V CB 1.398 33.011 31.823 -0.350 0.000 1.071 71 V HN 0.645 nan 8.190 nan 0.000 0.441 72 D N 0.563 120.985 120.400 0.037 0.000 2.423 72 D HA 0.208 4.848 4.640 -0.000 0.000 0.238 72 D C 1.331 177.712 176.300 0.135 0.000 1.142 72 D CA 0.084 54.191 54.000 0.178 0.000 0.884 72 D CB 1.987 42.865 40.800 0.130 0.000 1.199 72 D HN 0.422 nan 8.370 nan 0.000 0.438 73 V N 2.202 122.200 119.914 0.139 0.000 2.407 73 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 73 V C 1.390 177.517 176.094 0.054 0.000 1.055 73 V CA 1.760 64.112 62.300 0.087 0.000 1.049 73 V CB -0.821 31.040 31.823 0.063 0.000 0.662 73 V HN 0.543 nan 8.190 nan 0.000 0.455 74 N N -0.222 118.512 118.700 0.056 0.000 2.466 74 N HA 0.009 4.749 4.740 -0.000 0.000 0.211 74 N C -0.132 175.407 175.510 0.048 0.000 1.256 74 N CA 0.135 53.209 53.050 0.039 0.000 0.840 74 N CB -0.430 38.079 38.487 0.037 0.000 1.079 74 N HN 0.421 nan 8.380 nan 0.000 0.466 75 D N 0.381 120.821 120.400 0.067 0.000 2.193 75 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 75 D C -0.513 175.841 176.300 0.089 0.000 1.034 75 D CA -0.489 53.583 54.000 0.119 0.000 0.902 75 D CB 0.837 41.755 40.800 0.197 0.000 1.182 75 D HN 0.127 nan 8.370 nan 0.000 0.436 76 N N 2.266 121.016 118.700 0.084 0.000 2.406 76 N HA -0.054 4.686 4.740 -0.000 0.000 0.269 76 N C 0.665 176.188 175.510 0.021 0.000 1.210 76 N CA 0.052 53.105 53.050 0.006 0.000 0.966 76 N CB 0.111 38.570 38.487 -0.046 0.000 1.293 76 N HN 0.226 nan 8.380 nan 0.000 0.491 77 N N 3.558 122.208 118.700 -0.083 0.000 2.061 77 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 77 N C 1.511 177.059 175.510 0.062 0.000 1.030 77 N CA 1.002 53.958 53.050 -0.156 0.000 0.856 77 N CB -0.078 37.906 38.487 -0.839 0.000 1.023 77 N HN 0.556 nan 8.380 nan 0.000 0.424 78 L N 0.153 121.395 121.223 0.032 0.000 2.093 78 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 78 L C 2.258 179.171 176.870 0.073 0.000 1.085 78 L CA 0.908 55.809 54.840 0.101 0.000 0.755 78 L CB -0.562 41.532 42.059 0.059 0.000 0.904 78 L HN 0.148 nan 8.230 nan 0.000 0.435 79 A N -0.373 122.448 122.820 0.002 0.000 1.865 79 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 79 A C 2.008 179.563 177.584 -0.048 0.000 1.191 79 A CA 1.542 53.532 52.037 -0.078 0.000 0.623 79 A CB -0.973 17.904 19.000 -0.204 0.000 0.826 79 A HN 0.393 nan 8.150 nan 0.000 0.444 80 Y N -1.274 119.081 120.300 0.091 0.000 2.439 80 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 80 Y C 2.140 178.136 175.900 0.160 0.000 1.130 80 Y CA 0.857 59.029 58.100 0.121 0.000 1.254 80 Y CB -0.012 38.499 38.460 0.086 0.000 1.000 80 Y HN 0.362 nan 8.280 nan 0.000 0.554 81 L N -0.244 121.166 121.223 0.310 0.000 2.291 81 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 81 L C 1.859 178.872 176.870 0.238 0.000 1.120 81 L CA 1.549 56.553 54.840 0.274 0.000 0.799 81 L CB -0.073 42.149 42.059 0.271 0.000 0.925 81 L HN 0.033 nan 8.230 nan 0.000 0.446 82 E N -0.612 119.706 120.200 0.197 0.000 2.307 82 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 82 E C 2.147 178.881 176.600 0.223 0.000 0.975 82 E CA 0.808 57.318 56.400 0.182 0.000 0.878 82 E CB -0.016 29.740 29.700 0.093 0.000 0.845 82 E HN 0.525 nan 8.360 nan 0.000 0.488 83 A N 2.053 125.002 122.820 0.215 0.000 1.849 83 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 83 A C 2.294 180.102 177.584 0.374 0.000 1.202 83 A CA 1.453 53.653 52.037 0.271 0.000 0.629 83 A CB -0.954 18.258 19.000 0.352 0.000 0.834 83 A HN 0.201 nan 8.150 nan 0.000 0.447 84 I N -1.299 119.498 120.570 0.378 0.000 2.143 84 I HA -0.398 3.772 4.170 -0.000 0.000 0.245 84 I C 2.536 178.818 176.117 0.275 0.000 1.068 84 I CA 2.408 63.913 61.300 0.342 0.000 1.326 84 I CB -0.532 37.650 38.000 0.303 0.000 1.028 84 I HN 0.667 nan 8.210 nan 0.000 0.412 85 H N 1.134 120.318 119.070 0.189 0.000 2.276 85 H HA -0.197 4.359 4.556 -0.000 0.000 0.301 85 H C 1.991 177.372 175.328 0.088 0.000 1.073 85 H CA 2.299 58.432 56.048 0.141 0.000 1.311 85 H CB -0.257 29.614 29.762 0.182 0.000 1.379 85 H HN 0.460 nan 8.280 nan 0.000 0.494 86 N N -0.757 118.082 118.700 0.231 0.000 2.443 86 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 86 N C 1.735 177.299 175.510 0.090 0.000 1.037 86 N CA 0.829 53.957 53.050 0.130 0.000 0.896 86 N CB -0.397 38.175 38.487 0.141 0.000 0.959 86 N HN 0.365 nan 8.380 nan 0.000 0.442 87 F N 1.070 121.026 119.950 0.009 0.000 2.113 87 F HA -0.037 4.489 4.527 -0.000 0.000 0.297 87 F C 1.908 177.677 175.800 -0.052 0.000 1.103 87 F CA 0.985 59.011 58.000 0.043 0.000 1.248 87 F CB -0.498 38.638 39.000 0.225 0.000 0.999 87 F HN -0.074 nan 8.300 nan 0.000 0.475 88 V N 0.878 120.594 119.914 -0.331 0.000 2.343 88 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 88 V C 2.265 178.122 176.094 -0.396 0.000 1.051 88 V CA 2.301 64.247 62.300 -0.590 0.000 1.036 88 V CB -0.768 30.449 31.823 -1.011 0.000 0.654 88 V HN 0.370 nan 8.190 nan 0.000 0.451 89 E N -0.321 119.687 120.200 -0.322 0.000 2.265 89 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 89 E C 2.147 178.670 176.600 -0.128 0.000 0.996 89 E CA 1.178 57.464 56.400 -0.189 0.000 0.832 89 E CB -0.048 29.588 29.700 -0.106 0.000 0.756 89 E HN 0.496 nan 8.360 nan 0.000 0.491 90 V N 1.114 120.942 119.914 -0.144 0.000 2.649 90 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 90 V C 2.162 178.178 176.094 -0.131 0.000 1.054 90 V CA 0.866 63.095 62.300 -0.118 0.000 1.073 90 V CB -0.225 31.538 31.823 -0.100 0.000 0.699 90 V HN 0.266 nan 8.190 nan 0.000 0.463 91 L N 0.314 121.420 121.223 -0.195 0.000 2.046 91 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 91 L C 2.282 179.215 176.870 0.104 0.000 1.077 91 L CA 1.783 56.608 54.840 -0.026 0.000 0.747 91 L CB -0.726 41.302 42.059 -0.052 0.000 0.896 91 L HN 0.438 nan 8.230 nan 0.000 0.432 92 N N -0.325 118.367 118.700 -0.013 0.000 2.571 92 N HA -0.136 4.604 4.740 -0.000 0.000 0.189 92 N C 1.365 176.847 175.510 -0.046 0.000 1.154 92 N CA 0.418 53.460 53.050 -0.014 0.000 0.907 92 N CB 0.397 38.836 38.487 -0.080 0.000 0.977 92 N HN 0.353 nan 8.380 nan 0.000 0.449 93 E N -0.479 119.708 120.200 -0.022 0.000 2.162 93 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 93 E C 1.260 177.881 176.600 0.035 0.000 0.953 93 E CA 0.242 56.632 56.400 -0.018 0.000 0.849 93 E CB -0.470 29.220 29.700 -0.018 0.000 0.810 93 E HN 0.351 nan 8.360 nan 0.000 0.470 94 Y N 0.651 120.853 120.300 -0.163 0.000 2.109 94 Y HA -0.169 4.381 4.550 -0.000 0.000 0.285 94 Y C 1.968 177.701 175.900 -0.278 0.000 1.131 94 Y CA 1.690 59.610 58.100 -0.300 0.000 1.121 94 Y CB -0.529 37.602 38.460 -0.547 0.000 0.987 94 Y HN -0.071 nan 8.280 nan 0.000 0.495 95 F N -1.497 118.470 119.950 0.027 0.000 2.512 95 F HA 0.022 4.549 4.527 -0.000 0.000 0.296 95 F C 0.553 176.378 175.800 0.043 0.000 1.110 95 F CA 1.197 59.169 58.000 -0.047 0.000 1.446 95 F CB -0.290 38.715 39.000 0.007 0.000 1.092 95 F HN 0.061 nan 8.300 nan 0.000 0.554 96 H N 2.150 121.279 119.070 0.099 0.000 3.851 96 H HA -0.212 4.344 4.556 -0.000 0.000 0.284 96 H C 0.137 175.498 175.328 0.056 0.000 0.720 96 H CA 0.169 56.246 56.048 0.049 0.000 0.826 96 H CB -0.668 29.099 29.762 0.008 0.000 1.345 96 H HN 0.435 nan 8.280 nan 0.000 0.314 97 N N 0.748 119.444 118.700 -0.007 0.000 2.714 97 N HA -0.208 4.532 4.740 -0.000 0.000 0.252 97 N C 0.692 176.234 175.510 0.054 0.000 1.014 97 N CA 1.075 54.149 53.050 0.040 0.000 0.735 97 N CB -0.871 37.679 38.487 0.106 0.000 0.924 97 N HN 0.446 nan 8.380 nan 0.000 0.540 98 V N 0.037 119.990 119.914 0.065 0.000 3.083 98 V HA 0.132 4.252 4.120 -0.000 0.000 0.303 98 V C 1.047 177.131 176.094 -0.017 0.000 1.151 98 V CA 0.635 62.958 62.300 0.039 0.000 1.275 98 V CB 0.339 32.216 31.823 0.091 0.000 0.950 98 V HN 0.650 nan 8.190 nan 0.000 0.506 99 C N 3.240 122.498 119.300 -0.070 0.000 3.320 99 C HA 0.495 4.955 4.460 -0.000 0.000 0.335 99 C C 1.213 176.165 174.990 -0.063 0.000 1.430 99 C CA -0.426 58.567 59.018 -0.043 0.000 1.271 99 C CB 1.116 28.835 27.740 -0.036 0.000 1.609 99 C HN 0.916 nan 8.230 nan 0.000 0.457 100 E N -0.124 120.063 120.200 -0.022 0.000 2.208 100 E HA -0.199 4.150 4.350 -0.000 0.000 0.202 100 E C 1.676 178.261 176.600 -0.024 0.000 1.014 100 E CA 1.757 58.150 56.400 -0.012 0.000 0.819 100 E CB -0.007 29.698 29.700 0.008 0.000 0.735 100 E HN 0.642 nan 8.360 nan 0.000 0.469 101 L N 0.339 121.533 121.223 -0.049 0.000 2.068 101 L HA -0.165 4.174 4.340 -0.000 0.000 0.204 101 L C 1.866 178.691 176.870 -0.074 0.000 1.076 101 L CA 1.291 56.109 54.840 -0.036 0.000 0.753 101 L CB -0.492 41.490 42.059 -0.128 0.000 0.910 101 L HN 0.059 nan 8.230 nan 0.000 0.439 102 D N 0.575 120.841 120.400 -0.223 0.000 2.172 102 D HA -0.243 4.396 4.640 -0.000 0.000 0.196 102 D C 2.218 178.246 176.300 -0.454 0.000 0.999 102 D CA 1.190 54.932 54.000 -0.429 0.000 0.856 102 D CB -0.264 40.056 40.800 -0.800 0.000 0.934 102 D HN 0.261 nan 8.370 nan 0.000 0.453 103 L N 0.008 121.034 121.223 -0.328 0.000 2.291 103 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 103 L C 1.997 178.892 176.870 0.042 0.000 1.120 103 L CA 0.339 55.081 54.840 -0.164 0.000 0.799 103 L CB -0.131 41.869 42.059 -0.098 0.000 0.925 103 L HN 0.053 nan 8.230 nan 0.000 0.446 104 V N -1.129 118.856 119.914 0.118 0.000 2.391 104 V HA -0.104 4.016 4.120 -0.000 0.000 0.237 104 V C 1.891 178.187 176.094 0.338 0.000 1.046 104 V CA 1.083 63.520 62.300 0.229 0.000 1.053 104 V CB -0.421 31.546 31.823 0.240 0.000 0.704 104 V HN 0.144 nan 8.190 nan 0.000 0.475 105 F N 1.093 121.100 119.950 0.095 0.000 2.664 105 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 105 F C 1.557 177.429 175.800 0.120 0.000 1.164 105 F CA 0.754 58.836 58.000 0.137 0.000 1.472 105 F CB -0.439 38.604 39.000 0.071 0.000 1.108 105 F HN 0.251 nan 8.300 nan 0.000 0.596 106 N N -0.855 117.961 118.700 0.193 0.000 2.299 106 N HA 0.023 4.763 4.740 -0.000 0.000 0.246 106 N C 1.444 176.865 175.510 -0.149 0.000 1.254 106 N CA 0.002 53.016 53.050 -0.060 0.000 0.879 106 N CB -0.158 38.369 38.487 0.067 0.000 1.214 106 N HN 0.275 nan 8.380 nan 0.000 0.510 107 F N 1.381 121.381 119.950 0.084 0.000 2.147 107 F HA -0.289 4.238 4.527 -0.000 0.000 0.301 107 F C 2.166 178.142 175.800 0.293 0.000 1.084 107 F CA 0.979 59.080 58.000 0.169 0.000 1.268 107 F CB -1.109 38.011 39.000 0.200 0.000 1.009 107 F HN 0.076 nan 8.300 nan 0.000 0.486 108 Y N 2.028 121.788 120.300 -0.899 0.000 2.373 108 Y HA 0.072 4.621 4.550 -0.000 0.000 0.293 108 Y C 1.961 177.849 175.900 -0.019 0.000 1.129 108 Y CA 0.989 58.776 58.100 -0.522 0.000 1.226 108 Y CB -1.053 36.923 38.460 -0.805 0.000 1.000 108 Y HN 0.271 nan 8.280 nan 0.000 0.549 109 K N -0.140 119.979 120.400 -0.469 0.000 2.352 109 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 109 K C 1.664 178.307 176.600 0.071 0.000 1.038 109 K CA 0.689 56.903 56.287 -0.121 0.000 1.023 109 K CB -0.387 32.021 32.500 -0.154 0.000 0.840 109 K HN 0.227 nan 8.250 nan 0.000 0.519 110 V N 1.583 121.591 119.914 0.156 0.000 2.317 110 V HA -0.294 3.825 4.120 -0.000 0.000 0.251 110 V C 1.712 177.906 176.094 0.165 0.000 1.065 110 V CA 1.840 64.257 62.300 0.193 0.000 1.049 110 V CB -0.633 31.288 31.823 0.163 0.000 0.651 110 V HN 0.295 nan 8.190 nan 0.000 0.450 111 Y N 0.500 120.874 120.300 0.124 0.000 2.274 111 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 111 Y C 2.795 178.759 175.900 0.107 0.000 1.145 111 Y CA 1.833 60.011 58.100 0.130 0.000 1.203 111 Y CB -0.663 37.877 38.460 0.134 0.000 0.984 111 Y HN 0.465 nan 8.280 nan 0.000 0.533 112 T N -3.074 111.605 114.554 0.207 0.000 3.055 112 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 112 T C 1.754 176.481 174.700 0.046 0.000 1.111 112 T CA 1.029 63.197 62.100 0.113 0.000 1.118 112 T CB -0.682 68.225 68.868 0.065 0.000 0.909 112 T HN 0.079 nan 8.240 nan 0.000 0.501 113 V N 1.013 120.941 119.914 0.024 0.000 2.302 113 V HA -0.032 4.088 4.120 -0.000 0.000 0.243 113 V C 2.862 179.094 176.094 0.230 0.000 1.036 113 V CA 1.117 63.429 62.300 0.021 0.000 1.020 113 V CB -0.750 31.035 31.823 -0.063 0.000 0.657 113 V HN 0.350 nan 8.190 nan 0.000 0.453 114 V N 0.578 120.695 119.914 0.338 0.000 2.252 114 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 114 V C 2.280 178.569 176.094 0.325 0.000 1.056 114 V CA 2.484 65.010 62.300 0.377 0.000 1.022 114 V CB -0.674 31.261 31.823 0.188 0.000 0.641 114 V HN 0.559 nan 8.190 nan 0.000 0.445 115 D N -0.974 119.578 120.400 0.252 0.000 2.264 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 115 D C 2.132 178.525 176.300 0.154 0.000 0.966 115 D CA 0.874 55.014 54.000 0.232 0.000 0.864 115 D CB -0.057 40.870 40.800 0.211 0.000 0.933 115 D HN 0.514 nan 8.370 nan 0.000 0.499 116 E N -0.407 119.860 120.200 0.112 0.000 2.216 116 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 116 E C 1.622 178.215 176.600 -0.012 0.000 0.988 116 E CA 0.688 57.113 56.400 0.042 0.000 0.834 116 E CB 0.142 29.847 29.700 0.009 0.000 0.772 116 E HN 0.217 nan 8.360 nan 0.000 0.479 117 M N -0.806 118.775 119.600 -0.031 0.000 2.333 117 M HA 0.266 4.746 4.480 -0.000 0.000 0.257 117 M C -0.800 175.051 176.300 -0.749 0.000 1.078 117 M CA 0.046 55.152 55.300 -0.324 0.000 1.005 117 M CB 0.839 33.257 32.600 -0.303 0.000 1.444 117 M HN -0.125 nan 8.290 nan 0.000 0.496 118 F N 0.496 120.468 119.950 0.036 0.000 2.628 118 F HA 0.635 5.162 4.527 -0.000 0.000 0.309 118 F C -1.119 174.699 175.800 0.030 0.000 1.108 118 F CA -1.132 56.866 58.000 -0.004 0.000 0.971 118 F CB 1.959 40.953 39.000 -0.010 0.000 1.279 118 F HN -0.261 nan 8.300 nan 0.000 0.441 119 L N 2.347 123.636 121.223 0.111 0.000 2.549 119 L HA 0.747 5.087 4.340 -0.000 0.000 0.259 119 L C 0.017 176.863 176.870 -0.041 0.000 0.934 119 L CA -0.183 54.720 54.840 0.105 0.000 0.865 119 L CB 1.877 43.996 42.059 0.100 0.000 1.352 119 L HN 1.002 nan 8.230 nan 0.000 0.410 120 A N 3.308 126.153 122.820 0.043 0.000 2.826 120 A HA 0.180 4.500 4.320 -0.000 0.000 0.274 120 A C 1.709 179.186 177.584 -0.177 0.000 1.443 120 A CA 2.004 54.056 52.037 0.025 0.000 0.833 120 A CB -2.188 16.837 19.000 0.042 0.000 1.023 120 A HN 2.663 nan 8.150 nan 0.000 0.600 121 G N -2.612 105.774 108.800 -0.690 0.000 2.258 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 121 G C -0.064 174.630 174.900 -0.343 0.000 1.006 121 G CA 0.743 45.472 45.100 -0.618 0.000 0.620 121 G HN 1.121 nan 8.290 nan 0.000 0.511 122 E N 0.239 120.330 120.200 -0.181 0.000 2.250 122 E HA 0.594 4.944 4.350 -0.000 0.000 0.269 122 E C 0.845 177.488 176.600 0.073 0.000 1.018 122 E CA -0.922 55.473 56.400 -0.009 0.000 0.873 122 E CB 1.341 31.042 29.700 0.000 0.000 1.134 122 E HN 0.390 nan 8.360 nan 0.000 0.403 123 I N 1.775 122.433 120.570 0.147 0.000 2.880 123 I HA -0.148 4.022 4.170 -0.000 0.000 0.296 123 I C 1.896 177.982 176.117 -0.052 0.000 1.220 123 I CA 0.864 62.196 61.300 0.054 0.000 1.435 123 I CB 0.451 38.439 38.000 -0.019 0.000 1.339 123 I HN 0.398 nan 8.210 nan 0.000 0.583 124 R N 2.979 123.392 120.500 -0.145 0.000 2.207 124 R HA 0.226 4.566 4.340 -0.000 0.000 0.180 124 R C 0.064 176.296 176.300 -0.113 0.000 1.445 124 R CA -0.098 55.943 56.100 -0.098 0.000 1.217 124 R CB 0.467 30.730 30.300 -0.062 0.000 1.135 124 R HN 0.516 nan 8.270 nan 0.000 0.481 125 E N 0.561 120.668 120.200 -0.155 0.000 2.179 125 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 125 E C -0.157 176.348 176.600 -0.159 0.000 0.945 125 E CA -0.011 56.314 56.400 -0.125 0.000 0.792 125 E CB 2.194 31.840 29.700 -0.089 0.000 1.125 125 E HN 0.456 nan 8.360 nan 0.000 0.397 126 T N -1.598 112.891 114.554 -0.107 0.000 2.978 126 T HA 0.059 4.409 4.350 -0.000 0.000 0.248 126 T C 1.094 175.762 174.700 -0.053 0.000 1.018 126 T CA -0.200 61.846 62.100 -0.090 0.000 1.026 126 T CB 0.203 69.028 68.868 -0.072 0.000 1.032 126 T HN 0.184 nan 8.240 nan 0.000 0.485 127 S N 1.843 117.516 115.700 -0.046 0.000 2.437 127 S HA 0.134 4.604 4.470 -0.000 0.000 0.304 127 S C 1.288 175.872 174.600 -0.026 0.000 1.167 127 S CA -0.481 57.701 58.200 -0.030 0.000 1.106 127 S CB 0.297 63.481 63.200 -0.026 0.000 1.099 127 S HN 0.439 nan 8.310 nan 0.000 0.524 128 Q N 2.744 122.533 119.800 -0.018 0.000 2.152 128 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 128 Q C 1.907 177.897 176.000 -0.017 0.000 0.985 128 Q CA 2.220 58.013 55.803 -0.017 0.000 0.863 128 Q CB -0.306 28.427 28.738 -0.008 0.000 0.904 128 Q HN 0.804 nan 8.270 nan 0.000 0.422 129 T N 0.980 115.526 114.554 -0.013 0.000 2.777 129 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 129 T C 1.583 176.275 174.700 -0.012 0.000 1.040 129 T CA 1.208 63.301 62.100 -0.010 0.000 1.141 129 T CB -0.072 68.791 68.868 -0.007 0.000 0.868 129 T HN 0.279 nan 8.240 nan 0.000 0.444 130 K N 0.812 121.202 120.400 -0.016 0.000 2.062 130 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 130 K C 2.468 179.055 176.600 -0.022 0.000 1.051 130 K CA 0.820 57.097 56.287 -0.017 0.000 0.941 130 K CB -0.784 31.705 32.500 -0.019 0.000 0.719 130 K HN 0.171 nan 8.250 nan 0.000 0.440 131 V N 2.227 122.122 119.914 -0.031 0.000 2.490 131 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 131 V C 1.891 177.955 176.094 -0.050 0.000 1.061 131 V CA 1.386 63.660 62.300 -0.044 0.000 1.064 131 V CB -0.278 31.515 31.823 -0.051 0.000 0.670 131 V HN 0.266 nan 8.190 nan 0.000 0.461 132 L N -0.186 121.018 121.223 -0.033 0.000 2.109 132 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 132 L C 2.618 179.488 176.870 -0.000 0.000 1.086 132 L CA 2.018 56.849 54.840 -0.015 0.000 0.760 132 L CB -0.644 41.415 42.059 -0.001 0.000 0.910 132 L HN 0.336 nan 8.230 nan 0.000 0.437 133 K N 0.227 120.624 120.400 -0.004 0.000 2.147 133 K HA -0.274 4.045 4.320 -0.000 0.000 0.205 133 K C 2.130 178.731 176.600 0.003 0.000 1.049 133 K CA 1.751 58.039 56.287 0.002 0.000 0.936 133 K CB 0.144 32.643 32.500 -0.002 0.000 0.722 133 K HN 0.181 nan 8.250 nan 0.000 0.446 134 Q N 0.580 120.376 119.800 -0.007 0.000 2.165 134 Q HA 0.025 4.365 4.340 -0.000 0.000 0.197 134 Q C 1.986 177.982 176.000 -0.006 0.000 0.952 134 Q CA 0.813 56.612 55.803 -0.006 0.000 0.848 134 Q CB -0.068 28.662 28.738 -0.013 0.000 0.931 134 Q HN 0.322 nan 8.270 nan 0.000 0.470 135 L N 0.193 121.396 121.223 -0.033 0.000 2.129 135 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 135 L C 1.932 178.848 176.870 0.077 0.000 1.087 135 L CA 1.030 55.838 54.840 -0.053 0.000 0.757 135 L CB -0.212 41.719 42.059 -0.214 0.000 0.896 135 L HN 0.360 nan 8.230 nan 0.000 0.434 136 L N -1.339 119.926 121.223 0.070 0.000 2.529 136 L HA -0.062 4.278 4.340 -0.000 0.000 0.223 136 L C 2.285 179.182 176.870 0.045 0.000 1.113 136 L CA 0.004 54.888 54.840 0.074 0.000 0.861 136 L CB -0.113 41.978 42.059 0.053 0.000 1.012 136 L HN 0.368 nan 8.230 nan 0.000 0.461 137 M N 0.620 120.240 119.600 0.033 0.000 2.287 137 M HA 0.051 4.531 4.480 -0.000 0.000 0.266 137 M C 1.148 177.467 176.300 0.031 0.000 1.079 137 M CA 1.207 56.522 55.300 0.026 0.000 1.146 137 M CB -0.191 32.419 32.600 0.017 0.000 1.374 137 M HN 0.006 nan 8.290 nan 0.000 0.435 138 L N 0.673 121.918 121.223 0.037 0.000 2.425 138 L HA -0.009 4.331 4.340 -0.000 0.000 0.225 138 L C 1.477 178.385 176.870 0.063 0.000 1.222 138 L CA 0.364 55.232 54.840 0.047 0.000 0.832 138 L CB -0.427 41.661 42.059 0.047 0.000 1.238 138 L HN 0.513 nan 8.230 nan 0.000 0.533 139 Q N -0.534 119.311 119.800 0.075 0.000 2.414 139 Q HA -0.302 4.038 4.340 -0.000 0.000 0.150 139 Q C 1.288 177.315 176.000 0.046 0.000 1.083 139 Q CA 1.690 57.538 55.803 0.075 0.000 1.241 139 Q CB -1.600 27.194 28.738 0.093 0.000 1.177 139 Q HN 0.814 nan 8.270 nan 0.000 0.985 140 S N -0.792 114.931 115.700 0.038 0.000 2.575 140 S HA 0.308 4.778 4.470 -0.000 0.000 0.215 140 S C 0.510 175.126 174.600 0.027 0.000 0.966 140 S CA -0.312 57.904 58.200 0.026 0.000 0.911 140 S CB 0.168 63.381 63.200 0.021 0.000 0.780 140 S HN 0.337 nan 8.310 nan 0.000 0.514 141 L N 2.219 123.462 121.223 0.033 0.000 2.326 141 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 141 L C 0.719 177.607 176.870 0.031 0.000 1.092 141 L CA -0.618 54.241 54.840 0.031 0.000 0.810 141 L CB 1.156 43.236 42.059 0.035 0.000 1.153 141 L HN 0.295 nan 8.230 nan 0.000 0.439 142 E N 0.000 120.214 120.200 0.023 0.000 2.725 142 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 142 E CA 0.000 56.412 56.400 0.020 0.000 0.976 142 E CB 0.000 29.709 29.700 0.015 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440