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 1ryp_1_Q DATA FIRST_RESID 2 DATA SEQUENCE GSRRYDSRTT IFSPEGRLYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDT STEKLYKLND KIAVAVAGLT ADAEILINTA RIHAQNYLKT DATA SEQUENCE YNEDIPVEIL VRRLSDIKQG YTQHGGLRPF GVSFIYAGYD DRYGYQLYTS DATA SEQUENCE NPSGNYTGWK AISVGANTSA AQTLLQMDYK DDMKVDDAIE LALKTLSKTT DATA SEQUENCE DSSALTYDRL EFATIRKGAN DGEVYQKIFK PQEIKDILVK TGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.964 174.900 0.106 0.000 0.946 2 G CA 0.000 45.132 45.100 0.053 0.000 0.502 3 S N -0.750 115.011 115.700 0.102 0.000 2.506 3 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 3 S C 2.056 176.736 174.600 0.134 0.000 1.031 3 S CA 0.065 58.374 58.200 0.182 0.000 0.911 3 S CB 0.220 63.494 63.200 0.124 0.000 0.812 3 S HN 0.513 nan 8.310 nan 0.000 0.497 4 R N 1.812 122.338 120.500 0.043 0.000 2.153 4 R HA -0.129 4.211 4.340 -0.000 0.000 0.252 4 R C 2.392 178.659 176.300 -0.056 0.000 1.158 4 R CA 1.455 57.556 56.100 0.002 0.000 0.975 4 R CB -0.312 29.980 30.300 -0.014 0.000 0.871 4 R HN 0.302 nan 8.270 nan 0.000 0.450 5 R N -0.144 120.259 120.500 -0.162 0.000 2.134 5 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 5 R C 1.385 177.419 176.300 -0.444 0.000 1.143 5 R CA 2.082 57.946 56.100 -0.393 0.000 0.957 5 R CB -0.237 29.640 30.300 -0.706 0.000 0.867 5 R HN 0.342 nan 8.270 nan 0.000 0.441 6 Y N -0.625 119.672 120.300 -0.005 0.000 2.466 6 Y HA 0.118 4.668 4.550 -0.000 0.000 0.272 6 Y C 0.071 175.967 175.900 -0.007 0.000 1.169 6 Y CA -0.499 57.597 58.100 -0.006 0.000 1.285 6 Y CB -0.016 38.441 38.460 -0.006 0.000 1.078 6 Y HN -0.024 nan 8.280 nan 0.000 0.523 7 D N -0.267 120.183 120.400 0.082 0.000 2.325 7 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 7 D C 0.704 177.018 176.300 0.024 0.000 1.196 7 D CA 0.178 54.210 54.000 0.053 0.000 0.866 7 D CB 1.239 42.061 40.800 0.036 0.000 1.101 7 D HN -0.013 nan 8.370 nan 0.000 0.476 8 S N 3.128 118.843 115.700 0.025 0.000 2.561 8 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 8 S C 0.324 174.925 174.600 0.002 0.000 0.977 8 S CA -0.091 58.114 58.200 0.008 0.000 0.926 8 S CB -0.263 62.945 63.200 0.014 0.000 0.769 8 S HN 0.640 nan 8.310 nan 0.000 0.533 9 R N 1.010 121.515 120.500 0.008 0.000 3.084 9 R HA -0.130 4.210 4.340 -0.000 0.000 0.258 9 R C 0.921 177.230 176.300 0.015 0.000 0.914 9 R CA 0.701 56.808 56.100 0.012 0.000 0.646 9 R CB -2.574 27.741 30.300 0.024 0.000 1.330 9 R HN 0.597 nan 8.270 nan 0.000 0.465 10 T N -3.979 110.574 114.554 -0.002 0.000 3.007 10 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 10 T C 1.355 176.034 174.700 -0.035 0.000 1.107 10 T CA 1.359 63.453 62.100 -0.010 0.000 1.118 10 T CB 0.036 68.893 68.868 -0.018 0.000 0.889 10 T HN 0.574 nan 8.240 nan 0.000 0.506 11 T N 0.394 114.914 114.554 -0.055 0.000 3.313 11 T HA 0.567 4.917 4.350 -0.000 0.000 0.263 11 T C 0.238 174.839 174.700 -0.165 0.000 0.983 11 T CA -1.049 60.978 62.100 -0.122 0.000 0.963 11 T CB -1.126 67.661 68.868 -0.135 0.000 1.141 11 T HN 0.682 nan 8.240 nan 0.000 0.526 12 I N -2.415 118.101 120.570 -0.090 0.000 2.707 12 I HA 0.826 4.996 4.170 -0.000 0.000 0.309 12 I C -0.800 175.214 176.117 -0.171 0.000 1.001 12 I CA -1.666 59.584 61.300 -0.083 0.000 1.129 12 I CB 1.118 39.166 38.000 0.080 0.000 1.308 12 I HN -0.139 nan 8.210 nan 0.000 0.466 13 F N 2.121 122.004 119.950 -0.113 0.000 2.375 13 F HA 0.407 4.934 4.527 -0.000 0.000 0.333 13 F C 1.133 176.725 175.800 -0.347 0.000 1.104 13 F CA -0.165 57.701 58.000 -0.223 0.000 1.149 13 F CB 1.635 40.558 39.000 -0.128 0.000 1.190 13 F HN 0.684 nan 8.300 nan 0.000 0.533 14 S N 2.465 117.955 115.700 -0.349 0.000 2.655 14 S HA 0.346 4.816 4.470 -0.000 0.000 0.265 14 S C -2.019 172.518 174.600 -0.105 0.000 1.240 14 S CA -1.068 56.865 58.200 -0.445 0.000 0.986 14 S CB 1.095 63.956 63.200 -0.567 0.000 0.985 14 S HN 0.391 nan 8.310 nan 0.000 0.562 15 P HA 0.029 nan 4.420 nan 0.000 0.225 15 P C 0.311 177.581 177.300 -0.049 0.000 1.148 15 P CA 0.927 64.019 63.100 -0.012 0.000 0.779 15 P CB -0.017 31.699 31.700 0.026 0.000 0.780 16 E N -1.654 118.510 120.200 -0.059 0.000 2.474 16 E HA 0.294 4.644 4.350 -0.000 0.000 0.195 16 E C 1.186 177.728 176.600 -0.097 0.000 1.039 16 E CA 0.348 56.710 56.400 -0.063 0.000 0.881 16 E CB -0.596 29.085 29.700 -0.032 0.000 0.970 16 E HN 0.055 nan 8.360 nan 0.000 0.486 17 G N 1.421 110.139 108.800 -0.136 0.000 2.182 17 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 17 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 17 G C -0.056 174.850 174.900 0.010 0.000 1.042 17 G CA -0.028 44.956 45.100 -0.192 0.000 0.775 17 G HN 0.141 nan 8.290 nan 0.000 0.501 18 R N -1.047 119.456 120.500 0.005 0.000 2.778 18 R HA 0.638 4.978 4.340 -0.000 0.000 0.277 18 R C 0.130 176.374 176.300 -0.092 0.000 0.977 18 R CA -0.999 55.094 56.100 -0.012 0.000 0.950 18 R CB 1.284 31.547 30.300 -0.060 0.000 1.165 18 R HN 0.164 nan 8.270 nan 0.000 0.474 19 L N 3.813 124.977 121.223 -0.098 0.000 2.268 19 L HA 0.186 4.526 4.340 -0.000 0.000 0.289 19 L C 0.671 177.404 176.870 -0.228 0.000 1.064 19 L CA -0.374 54.348 54.840 -0.198 0.000 0.824 19 L CB 0.125 42.091 42.059 -0.156 0.000 1.202 19 L HN 0.664 nan 8.230 nan 0.000 0.433 20 Y N 1.201 121.350 120.300 -0.252 0.000 1.967 20 Y HA -0.368 4.182 4.550 -0.000 0.000 0.260 20 Y C 2.464 177.909 175.900 -0.760 0.000 1.181 20 Y CA 1.692 59.453 58.100 -0.565 0.000 1.097 20 Y CB -0.361 37.814 38.460 -0.475 0.000 0.934 20 Y HN 0.575 nan 8.280 nan 0.000 0.492 21 Q N -0.265 119.390 119.800 -0.241 0.000 2.152 21 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 21 Q C 2.518 178.473 176.000 -0.076 0.000 0.985 21 Q CA 1.607 57.321 55.803 -0.147 0.000 0.863 21 Q CB -0.964 27.747 28.738 -0.044 0.000 0.904 21 Q HN 0.440 nan 8.270 nan 0.000 0.422 22 V N 1.359 121.225 119.914 -0.080 0.000 2.307 22 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 22 V C 2.298 178.397 176.094 0.008 0.000 1.045 22 V CA 1.635 63.922 62.300 -0.022 0.000 1.024 22 V CB -0.403 31.406 31.823 -0.023 0.000 0.651 22 V HN 0.271 nan 8.190 nan 0.000 0.449 23 E N -0.347 119.843 120.200 -0.018 0.000 2.085 23 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 23 E C 2.204 178.937 176.600 0.221 0.000 0.994 23 E CA 1.498 57.943 56.400 0.075 0.000 0.801 23 E CB -0.377 29.369 29.700 0.077 0.000 0.743 23 E HN 0.676 nan 8.360 nan 0.000 0.453 24 Y N 0.369 120.704 120.300 0.058 0.000 2.242 24 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 24 Y C 2.405 178.320 175.900 0.026 0.000 1.137 24 Y CA 0.352 58.480 58.100 0.045 0.000 1.181 24 Y CB -1.292 37.199 38.460 0.051 0.000 0.989 24 Y HN -0.004 nan 8.280 nan 0.000 0.527 25 A N 0.174 123.095 122.820 0.169 0.000 1.930 25 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 25 A C 2.380 179.994 177.584 0.050 0.000 1.175 25 A CA 1.196 53.286 52.037 0.088 0.000 0.627 25 A CB -1.107 17.926 19.000 0.055 0.000 0.815 25 A HN 0.430 nan 8.150 nan 0.000 0.443 26 L N -0.810 120.443 121.223 0.049 0.000 2.079 26 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 26 L C 2.645 179.500 176.870 -0.024 0.000 1.081 26 L CA 1.782 56.629 54.840 0.011 0.000 0.752 26 L CB -0.370 41.703 42.059 0.024 0.000 0.896 26 L HN 0.495 nan 8.230 nan 0.000 0.433 27 E N -0.369 119.836 120.200 0.008 0.000 2.072 27 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 27 E C 2.315 178.841 176.600 -0.123 0.000 0.985 27 E CA 1.555 57.922 56.400 -0.055 0.000 0.801 27 E CB -0.146 29.572 29.700 0.031 0.000 0.750 27 E HN 0.240 nan 8.360 nan 0.000 0.452 28 S N -0.579 115.124 115.700 0.005 0.000 2.359 28 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 28 S C 1.976 176.567 174.600 -0.015 0.000 1.035 28 S CA 1.440 59.679 58.200 0.065 0.000 1.018 28 S CB -0.429 62.810 63.200 0.065 0.000 0.876 28 S HN 0.391 nan 8.310 nan 0.000 0.448 29 I N 2.039 122.577 120.570 -0.054 0.000 2.264 29 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 29 I C 2.467 178.509 176.117 -0.124 0.000 1.111 29 I CA 1.424 62.679 61.300 -0.075 0.000 1.382 29 I CB -0.480 37.476 38.000 -0.073 0.000 1.060 29 I HN 0.457 nan 8.210 nan 0.000 0.418 30 S N -0.385 115.181 115.700 -0.224 0.000 2.584 30 S HA -0.148 4.322 4.470 -0.000 0.000 0.240 30 S C 1.338 175.730 174.600 -0.348 0.000 0.975 30 S CA 0.805 58.833 58.200 -0.287 0.000 0.949 30 S CB -0.548 62.459 63.200 -0.322 0.000 0.761 30 S HN 0.498 nan 8.310 nan 0.000 0.536 31 H N 0.348 119.406 119.070 -0.020 0.000 2.672 31 H HA 0.579 5.135 4.556 -0.000 0.000 0.277 31 H C 0.773 176.088 175.328 -0.022 0.000 1.074 31 H CA 0.085 56.121 56.048 -0.020 0.000 1.173 31 H CB 0.040 29.791 29.762 -0.018 0.000 1.558 31 H HN 0.546 nan 8.280 nan 0.000 0.539 32 A N 0.741 123.587 122.820 0.042 0.000 2.279 32 A HA 0.562 4.882 4.320 -0.000 0.000 0.303 32 A C 0.984 178.568 177.584 0.000 0.000 1.108 32 A CA -0.017 52.030 52.037 0.018 0.000 0.830 32 A CB 0.272 19.265 19.000 -0.012 0.000 1.106 32 A HN 0.297 nan 8.150 nan 0.000 0.493 33 G N 0.712 109.511 108.800 -0.002 0.000 2.368 33 G HA2 0.386 4.346 3.960 -0.000 0.000 0.233 33 G HA3 0.386 4.346 3.960 -0.000 0.000 0.233 33 G C 0.266 175.152 174.900 -0.024 0.000 1.267 33 G CA 0.343 45.437 45.100 -0.009 0.000 0.873 33 G HN 0.790 nan 8.290 nan 0.000 0.539 34 T N 0.759 115.297 114.554 -0.027 0.000 2.919 34 T HA 0.517 4.867 4.350 -0.000 0.000 0.302 34 T C 0.497 175.169 174.700 -0.047 0.000 1.031 34 T CA 0.552 62.627 62.100 -0.041 0.000 1.127 34 T CB 1.452 70.296 68.868 -0.039 0.000 0.952 34 T HN 0.966 nan 8.240 nan 0.000 0.540 35 A N 2.930 125.712 122.820 -0.063 0.000 2.371 35 A HA 0.819 5.139 4.320 -0.000 0.000 0.311 35 A C -0.757 176.772 177.584 -0.092 0.000 1.068 35 A CA -0.814 51.179 52.037 -0.073 0.000 0.744 35 A CB 0.946 19.907 19.000 -0.064 0.000 1.239 35 A HN 0.821 nan 8.150 nan 0.000 0.435 36 I N 1.138 121.646 120.570 -0.104 0.000 2.647 36 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 36 I C 0.352 176.394 176.117 -0.125 0.000 1.078 36 I CA -0.766 60.467 61.300 -0.112 0.000 1.048 36 I CB 2.742 40.689 38.000 -0.089 0.000 1.239 36 I HN 0.758 nan 8.210 nan 0.000 0.421 37 G N 6.056 114.791 108.800 -0.109 0.000 2.666 37 G HA2 0.783 4.743 3.960 -0.000 0.000 0.303 37 G HA3 0.783 4.743 3.960 -0.000 0.000 0.303 37 G C -1.150 173.710 174.900 -0.065 0.000 1.412 37 G CA -0.339 44.711 45.100 -0.083 0.000 0.979 37 G HN 0.442 nan 8.290 nan 0.000 0.507 38 I N 2.988 123.532 120.570 -0.043 0.000 2.466 38 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 38 I C -0.298 175.842 176.117 0.038 0.000 1.026 38 I CA -0.788 60.513 61.300 0.001 0.000 1.078 38 I CB 2.387 40.422 38.000 0.059 0.000 1.249 38 I HN 0.230 nan 8.210 nan 0.000 0.429 39 M N 6.151 125.788 119.600 0.063 0.000 2.080 39 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 39 M C -0.533 175.856 176.300 0.150 0.000 1.173 39 M CA -0.087 55.261 55.300 0.081 0.000 1.052 39 M CB 1.211 33.858 32.600 0.077 0.000 1.577 39 M HN 0.784 nan 8.290 nan 0.000 0.455 40 A N 3.479 126.313 122.820 0.024 0.000 2.326 40 A HA 0.619 4.939 4.320 -0.000 0.000 0.303 40 A C 0.909 178.472 177.584 -0.034 0.000 1.164 40 A CA 0.108 52.150 52.037 0.007 0.000 0.929 40 A CB 0.362 19.333 19.000 -0.048 0.000 1.363 40 A HN 0.901 nan 8.150 nan 0.000 0.498 41 S N -0.526 115.163 115.700 -0.018 0.000 2.436 41 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 41 S C 0.375 174.984 174.600 0.015 0.000 1.014 41 S CA 1.211 59.430 58.200 0.032 0.000 0.950 41 S CB -0.180 63.042 63.200 0.037 0.000 0.784 41 S HN 0.750 nan 8.310 nan 0.000 0.504 42 D N -0.139 120.197 120.400 -0.107 0.000 2.650 42 D HA 0.479 5.119 4.640 -0.000 0.000 0.265 42 D C 0.589 176.648 176.300 -0.402 0.000 1.339 42 D CA 0.044 53.973 54.000 -0.118 0.000 0.816 42 D CB 0.306 41.096 40.800 -0.017 0.000 1.091 42 D HN 0.530 nan 8.370 nan 0.000 0.483 43 G N -0.161 108.082 108.800 -0.930 0.000 2.341 43 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 43 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 43 G C -2.004 172.565 174.900 -0.551 0.000 1.298 43 G CA -0.972 43.593 45.100 -0.893 0.000 0.868 43 G HN 0.115 nan 8.290 nan 0.000 0.540 44 I N -0.378 120.062 120.570 -0.216 0.000 2.686 44 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 44 I C -0.492 175.606 176.117 -0.032 0.000 1.114 44 I CA -1.205 60.061 61.300 -0.056 0.000 1.038 44 I CB 2.448 40.486 38.000 0.064 0.000 1.238 44 I HN 0.362 nan 8.210 nan 0.000 0.420 45 V N 6.150 126.032 119.914 -0.054 0.000 2.555 45 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 45 V C -0.384 175.574 176.094 -0.228 0.000 1.038 45 V CA -0.573 61.637 62.300 -0.149 0.000 0.887 45 V CB 2.235 33.985 31.823 -0.121 0.000 0.991 45 V HN 0.445 nan 8.190 nan 0.000 0.434 46 L N 3.787 124.778 121.223 -0.386 0.000 2.381 46 L HA 0.898 5.237 4.340 -0.000 0.000 0.274 46 L C -0.209 176.276 176.870 -0.642 0.000 0.988 46 L CA -0.460 54.171 54.840 -0.348 0.000 0.824 46 L CB 1.962 43.896 42.059 -0.208 0.000 1.263 46 L HN 0.790 nan 8.230 nan 0.000 0.410 47 A N 3.002 125.530 122.820 -0.486 0.000 2.475 47 A HA 0.985 5.305 4.320 -0.000 0.000 0.301 47 A C -1.209 176.271 177.584 -0.173 0.000 1.059 47 A CA -0.380 51.381 52.037 -0.460 0.000 0.710 47 A CB 2.055 20.859 19.000 -0.327 0.000 1.288 47 A HN 0.762 nan 8.150 nan 0.000 0.408 48 A N 0.927 123.698 122.820 -0.081 0.000 2.549 48 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 48 A C -0.891 176.689 177.584 -0.007 0.000 1.061 48 A CA -0.389 51.621 52.037 -0.044 0.000 0.690 48 A CB 1.234 20.202 19.000 -0.053 0.000 1.287 48 A HN 0.860 nan 8.150 nan 0.000 0.402 49 E N 1.498 121.692 120.200 -0.010 0.000 2.156 49 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 49 E C -0.393 176.201 176.600 -0.010 0.000 0.965 49 E CA -0.601 55.796 56.400 -0.004 0.000 0.789 49 E CB 0.724 30.420 29.700 -0.006 0.000 1.098 49 E HN 0.591 nan 8.360 nan 0.000 0.397 50 R N 3.309 123.802 120.500 -0.012 0.000 2.491 50 R HA 0.149 4.489 4.340 -0.000 0.000 0.283 50 R C 0.211 176.502 176.300 -0.014 0.000 1.072 50 R CA 0.007 56.099 56.100 -0.015 0.000 1.048 50 R CB 0.882 31.169 30.300 -0.022 0.000 0.983 50 R HN 0.352 nan 8.270 nan 0.000 0.450 51 K N 1.959 122.355 120.400 -0.008 0.000 2.118 51 K HA 0.180 4.500 4.320 -0.000 0.000 0.254 51 K C -0.526 176.070 176.600 -0.006 0.000 0.961 51 K CA -0.608 55.677 56.287 -0.004 0.000 0.876 51 K CB 1.210 33.712 32.500 0.004 0.000 1.077 51 K HN 0.316 nan 8.250 nan 0.000 0.440 52 V N 2.072 121.981 119.914 -0.008 0.000 5.791 52 V HA -0.272 3.848 4.120 -0.000 0.000 0.241 52 V C 0.056 176.143 176.094 -0.013 0.000 0.700 52 V CA 1.319 63.613 62.300 -0.010 0.000 0.848 52 V CB -2.324 29.496 31.823 -0.004 0.000 0.947 52 V HN 1.055 nan 8.190 nan 0.000 0.423 53 T N 0.377 114.919 114.554 -0.020 0.000 2.724 53 T HA 0.939 5.289 4.350 -0.000 0.000 0.274 53 T C -0.218 174.465 174.700 -0.028 0.000 0.984 53 T CA -0.069 62.015 62.100 -0.027 0.000 1.024 53 T CB 2.584 71.428 68.868 -0.040 0.000 1.320 53 T HN 1.719 nan 8.240 nan 0.000 0.555 54 S N -1.946 113.733 115.700 -0.034 0.000 2.656 54 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 54 S C 0.633 175.211 174.600 -0.036 0.000 1.132 54 S CA 0.061 58.243 58.200 -0.030 0.000 0.819 54 S CB 0.718 63.906 63.200 -0.020 0.000 1.119 54 S HN 0.832 nan 8.310 nan 0.000 0.476 55 T N 1.978 116.515 114.554 -0.029 0.000 2.951 55 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 55 T C 1.265 175.954 174.700 -0.018 0.000 1.073 55 T CA 0.931 63.015 62.100 -0.027 0.000 1.134 55 T CB -0.225 68.633 68.868 -0.017 0.000 0.884 55 T HN 0.331 nan 8.240 nan 0.000 0.479 56 L N 0.278 121.493 121.223 -0.013 0.000 2.592 56 L HA 0.418 4.758 4.340 -0.000 0.000 0.227 56 L C 0.395 177.262 176.870 -0.005 0.000 1.127 56 L CA 0.074 54.910 54.840 -0.006 0.000 0.884 56 L CB -0.916 41.141 42.059 -0.003 0.000 1.065 56 L HN 0.245 nan 8.230 nan 0.000 0.457 57 L N 0.674 121.890 121.223 -0.012 0.000 2.410 57 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 57 L C 0.537 177.404 176.870 -0.006 0.000 1.144 57 L CA 0.021 54.856 54.840 -0.009 0.000 0.863 57 L CB 0.509 42.558 42.059 -0.016 0.000 1.140 57 L HN 0.067 nan 8.230 nan 0.000 0.463 58 E N 3.046 123.248 120.200 0.004 0.000 2.299 58 E HA -0.000 4.350 4.350 -0.000 0.000 0.272 58 E C 0.350 176.957 176.600 0.012 0.000 1.043 58 E CA 0.570 56.977 56.400 0.013 0.000 0.895 58 E CB 0.861 30.571 29.700 0.017 0.000 1.011 58 E HN 0.661 nan 8.360 nan 0.000 0.432 59 Q N 3.096 122.907 119.800 0.019 0.000 2.373 59 Q HA -0.068 4.272 4.340 -0.000 0.000 0.210 59 Q C 0.339 176.363 176.000 0.041 0.000 0.913 59 Q CA 0.809 56.624 55.803 0.021 0.000 0.911 59 Q CB 0.390 29.137 28.738 0.015 0.000 1.040 59 Q HN 0.668 nan 8.270 nan 0.000 0.521 60 D N 0.162 120.593 120.400 0.051 0.000 2.103 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 60 D C 0.816 177.139 176.300 0.037 0.000 0.997 60 D CA 1.979 56.010 54.000 0.051 0.000 0.833 60 D CB -0.064 40.765 40.800 0.048 0.000 0.961 60 D HN 0.160 nan 8.370 nan 0.000 0.447 61 T N -0.602 113.970 114.554 0.030 0.000 3.330 61 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 61 T C 0.193 174.904 174.700 0.019 0.000 0.980 61 T CA -0.273 61.842 62.100 0.025 0.000 0.920 61 T CB 0.051 68.934 68.868 0.025 0.000 1.065 61 T HN -0.075 nan 8.240 nan 0.000 0.588 62 S N 0.944 116.651 115.700 0.011 0.000 2.607 62 S HA 0.727 5.197 4.470 -0.000 0.000 0.303 62 S C -0.769 173.807 174.600 -0.040 0.000 1.086 62 S CA -0.414 57.784 58.200 -0.004 0.000 0.995 62 S CB 1.427 64.626 63.200 -0.002 0.000 1.084 62 S HN 0.260 nan 8.310 nan 0.000 0.507 63 T N 2.275 116.783 114.554 -0.076 0.000 4.111 63 T HA 0.241 4.591 4.350 -0.000 0.000 0.346 63 T C -0.263 174.295 174.700 -0.236 0.000 0.893 63 T CA -0.562 61.403 62.100 -0.225 0.000 1.011 63 T CB 0.792 69.477 68.868 -0.305 0.000 1.094 63 T HN 0.777 nan 8.240 nan 0.000 0.467 64 E N 1.264 121.349 120.200 -0.192 0.000 2.676 64 E HA 0.328 4.678 4.350 -0.000 0.000 0.225 64 E C 0.838 177.461 176.600 0.037 0.000 0.944 64 E CA -0.460 55.943 56.400 0.005 0.000 1.156 64 E CB 0.525 30.247 29.700 0.038 0.000 1.117 64 E HN 0.364 nan 8.360 nan 0.000 0.523 65 K N -0.179 120.133 120.400 -0.146 0.000 2.550 65 K HA 0.243 4.563 4.320 -0.000 0.000 0.205 65 K C -0.403 176.153 176.600 -0.074 0.000 1.429 65 K CA -0.280 55.990 56.287 -0.029 0.000 0.997 65 K CB 1.015 33.499 32.500 -0.026 0.000 1.328 65 K HN -0.054 nan 8.250 nan 0.000 0.546 66 L N 2.014 123.071 121.223 -0.276 0.000 2.280 66 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 66 L C -1.311 175.368 176.870 -0.319 0.000 1.023 66 L CA -0.435 54.292 54.840 -0.188 0.000 0.819 66 L CB 0.452 42.431 42.059 -0.134 0.000 1.212 66 L HN 0.009 nan 8.230 nan 0.000 0.420 67 Y N 2.308 122.607 120.300 -0.001 0.000 2.462 67 Y HA 0.439 4.989 4.550 -0.000 0.000 0.346 67 Y C 0.181 176.068 175.900 -0.021 0.000 0.976 67 Y CA -0.876 57.221 58.100 -0.005 0.000 1.044 67 Y CB 1.926 40.385 38.460 -0.001 0.000 1.230 67 Y HN 0.366 nan 8.280 nan 0.000 0.455 68 K N 3.158 123.646 120.400 0.148 0.000 2.258 68 K HA 0.354 4.674 4.320 -0.000 0.000 0.284 68 K C -0.023 176.616 176.600 0.065 0.000 1.051 68 K CA -0.041 56.293 56.287 0.077 0.000 0.923 68 K CB 0.441 32.974 32.500 0.056 0.000 1.046 68 K HN 0.844 nan 8.250 nan 0.000 0.474 69 L N 2.634 123.877 121.223 0.034 0.000 2.515 69 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 69 L C 0.771 177.646 176.870 0.008 0.000 1.079 69 L CA 0.082 54.925 54.840 0.006 0.000 0.857 69 L CB 0.082 42.132 42.059 -0.015 0.000 1.050 69 L HN 0.742 nan 8.230 nan 0.000 0.476 70 N N -1.656 117.055 118.700 0.019 0.000 3.277 70 N HA 0.087 4.827 4.740 -0.000 0.000 0.278 70 N C -0.722 174.807 175.510 0.031 0.000 1.544 70 N CA -0.587 52.474 53.050 0.019 0.000 0.869 70 N CB 1.538 40.028 38.487 0.006 0.000 1.584 70 N HN -0.203 nan 8.380 nan 0.000 0.564 71 D N 0.188 120.611 120.400 0.037 0.000 2.349 71 D HA 0.067 4.707 4.640 -0.000 0.000 0.215 71 D C 0.221 176.553 176.300 0.053 0.000 1.016 71 D CA 0.992 55.019 54.000 0.045 0.000 0.870 71 D CB 0.421 41.256 40.800 0.057 0.000 0.917 71 D HN 0.330 nan 8.370 nan 0.000 0.524 72 K N -0.150 120.287 120.400 0.060 0.000 2.402 72 K HA 0.299 4.619 4.320 -0.000 0.000 0.204 72 K C 0.314 176.970 176.600 0.093 0.000 1.056 72 K CA 0.118 56.461 56.287 0.093 0.000 1.069 72 K CB 1.971 34.538 32.500 0.112 0.000 0.888 72 K HN -0.004 nan 8.250 nan 0.000 0.546 73 I N 0.850 121.458 120.570 0.063 0.000 2.607 73 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 73 I C -1.221 174.934 176.117 0.063 0.000 1.129 73 I CA -0.971 60.372 61.300 0.072 0.000 1.042 73 I CB 2.237 40.260 38.000 0.039 0.000 1.242 73 I HN -0.121 nan 8.210 nan 0.000 0.421 74 A N 5.081 127.948 122.820 0.078 0.000 2.556 74 A HA 0.937 5.257 4.320 -0.000 0.000 0.294 74 A C -1.095 176.513 177.584 0.040 0.000 1.091 74 A CA -0.653 51.415 52.037 0.051 0.000 0.704 74 A CB 2.091 21.113 19.000 0.038 0.000 1.300 74 A HN 0.620 nan 8.150 nan 0.000 0.406 75 V N -2.190 117.725 119.914 0.001 0.000 3.001 75 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 75 V C 0.025 176.139 176.094 0.033 0.000 1.099 75 V CA -0.478 61.783 62.300 -0.065 0.000 0.989 75 V CB 1.352 32.991 31.823 -0.307 0.000 1.040 75 V HN 2.036 nan 8.190 nan 0.000 0.434 76 A N 2.022 124.862 122.820 0.034 0.000 2.330 76 A HA 0.873 5.193 4.320 -0.000 0.000 0.327 76 A C -0.644 177.013 177.584 0.122 0.000 1.155 76 A CA -0.697 51.370 52.037 0.049 0.000 0.803 76 A CB 1.579 20.567 19.000 -0.020 0.000 1.208 76 A HN 1.256 nan 8.150 nan 0.000 0.477 77 V N 1.235 121.226 119.914 0.128 0.000 2.435 77 V HA 0.719 4.839 4.120 -0.000 0.000 0.290 77 V C 0.350 176.428 176.094 -0.027 0.000 1.030 77 V CA -0.134 62.209 62.300 0.072 0.000 0.881 77 V CB 1.439 33.365 31.823 0.171 0.000 0.983 77 V HN 1.229 nan 8.190 nan 0.000 0.445 78 A N 3.451 126.200 122.820 -0.119 0.000 2.410 78 A HA 0.955 5.275 4.320 -0.000 0.000 0.289 78 A C 0.208 177.715 177.584 -0.129 0.000 1.200 78 A CA 0.261 52.239 52.037 -0.098 0.000 0.751 78 A CB 1.015 19.958 19.000 -0.094 0.000 1.161 78 A HN 1.690 nan 8.150 nan 0.000 0.459 79 G N 0.627 109.377 108.800 -0.083 0.000 2.291 79 G HA2 0.352 4.312 3.960 -0.000 0.000 0.249 79 G HA3 0.352 4.312 3.960 -0.000 0.000 0.249 79 G C -1.553 173.322 174.900 -0.041 0.000 1.340 79 G CA -0.971 44.085 45.100 -0.074 0.000 1.017 79 G HN 0.749 nan 8.290 nan 0.000 0.470 80 L N 2.383 123.585 121.223 -0.035 0.000 2.433 80 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 80 L C 2.248 179.114 176.870 -0.007 0.000 1.128 80 L CA 0.929 55.765 54.840 -0.007 0.000 0.875 80 L CB -0.206 41.857 42.059 0.005 0.000 1.171 80 L HN 0.760 nan 8.230 nan 0.000 0.463 81 T N 2.466 117.032 114.554 0.019 0.000 2.665 81 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 81 T C 1.844 176.557 174.700 0.021 0.000 1.035 81 T CA 1.770 63.898 62.100 0.045 0.000 1.151 81 T CB 0.062 68.981 68.868 0.084 0.000 0.862 81 T HN 0.717 nan 8.240 nan 0.000 0.438 82 A N 1.807 124.641 122.820 0.024 0.000 1.933 82 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 82 A C 2.098 179.699 177.584 0.029 0.000 1.175 82 A CA 1.861 53.911 52.037 0.022 0.000 0.628 82 A CB -0.703 18.314 19.000 0.029 0.000 0.814 82 A HN 0.374 nan 8.150 nan 0.000 0.444 83 D N -0.063 120.365 120.400 0.047 0.000 2.144 83 D HA 0.008 4.648 4.640 -0.000 0.000 0.199 83 D C 2.225 178.542 176.300 0.028 0.000 0.984 83 D CA 1.409 55.482 54.000 0.123 0.000 0.834 83 D CB -0.316 40.581 40.800 0.161 0.000 0.955 83 D HN 0.420 nan 8.370 nan 0.000 0.465 84 A N 1.033 123.831 122.820 -0.037 0.000 1.858 84 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 84 A C 2.005 179.550 177.584 -0.064 0.000 1.190 84 A CA 1.467 53.478 52.037 -0.042 0.000 0.617 84 A CB -0.596 18.369 19.000 -0.058 0.000 0.827 84 A HN 0.184 nan 8.150 nan 0.000 0.443 85 E N -0.401 119.716 120.200 -0.138 0.000 2.160 85 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 85 E C 1.868 178.406 176.600 -0.103 0.000 0.991 85 E CA 1.042 57.331 56.400 -0.186 0.000 0.810 85 E CB -0.279 29.338 29.700 -0.138 0.000 0.742 85 E HN 0.543 nan 8.360 nan 0.000 0.466 86 I N 0.934 121.474 120.570 -0.051 0.000 2.202 86 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 86 I C 2.421 178.476 176.117 -0.102 0.000 1.091 86 I CA 1.213 62.496 61.300 -0.029 0.000 1.368 86 I CB -0.885 37.159 38.000 0.073 0.000 1.058 86 I HN 0.164 nan 8.210 nan 0.000 0.410 87 L N -0.030 121.084 121.223 -0.182 0.000 2.093 87 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 87 L C 2.576 179.362 176.870 -0.141 0.000 1.085 87 L CA 1.075 55.786 54.840 -0.216 0.000 0.755 87 L CB -0.351 41.586 42.059 -0.203 0.000 0.904 87 L HN 0.133 nan 8.230 nan 0.000 0.435 88 I N 0.095 120.587 120.570 -0.131 0.000 2.142 88 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 88 I C 2.193 178.237 176.117 -0.123 0.000 1.078 88 I CA 1.570 62.760 61.300 -0.183 0.000 1.343 88 I CB -0.322 37.521 38.000 -0.261 0.000 1.046 88 I HN 0.300 nan 8.210 nan 0.000 0.405 89 N N 0.079 118.721 118.700 -0.097 0.000 2.205 89 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 89 N C 1.825 177.316 175.510 -0.032 0.000 1.015 89 N CA 1.968 54.987 53.050 -0.052 0.000 0.862 89 N CB -0.107 38.361 38.487 -0.033 0.000 0.986 89 N HN 0.477 nan 8.380 nan 0.000 0.429 90 T N -3.108 111.420 114.554 -0.043 0.000 2.951 90 T HA 0.115 4.465 4.350 -0.000 0.000 0.268 90 T C 1.834 176.532 174.700 -0.004 0.000 1.073 90 T CA 0.895 62.983 62.100 -0.021 0.000 1.134 90 T CB -0.309 68.537 68.868 -0.037 0.000 0.884 90 T HN 0.146 nan 8.240 nan 0.000 0.479 91 A N 1.995 124.795 122.820 -0.034 0.000 1.897 91 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 91 A C 2.590 180.180 177.584 0.010 0.000 1.181 91 A CA 0.945 52.974 52.037 -0.013 0.000 0.620 91 A CB -0.566 18.386 19.000 -0.080 0.000 0.821 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 R N -0.525 119.968 120.500 -0.012 0.000 2.105 92 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 92 R C 1.866 178.181 176.300 0.026 0.000 1.135 92 R CA 1.592 57.693 56.100 0.001 0.000 0.967 92 R CB -0.450 29.848 30.300 -0.003 0.000 0.861 92 R HN 0.568 nan 8.270 nan 0.000 0.442 93 I N -0.781 119.814 120.570 0.041 0.000 2.286 93 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 93 I C 2.446 178.632 176.117 0.116 0.000 1.104 93 I CA 1.040 62.377 61.300 0.062 0.000 1.397 93 I CB -0.276 37.755 38.000 0.051 0.000 1.072 93 I HN 0.172 nan 8.210 nan 0.000 0.417 94 H N 1.524 120.598 119.070 0.006 0.000 2.353 94 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 94 H C 2.106 177.465 175.328 0.052 0.000 1.090 94 H CA 1.564 57.627 56.048 0.025 0.000 1.327 94 H CB -0.130 29.629 29.762 -0.006 0.000 1.383 94 H HN 0.290 nan 8.280 nan 0.000 0.508 95 A N 0.637 123.441 122.820 -0.026 0.000 1.865 95 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 95 A C 2.311 179.894 177.584 -0.001 0.000 1.191 95 A CA 1.857 53.840 52.037 -0.090 0.000 0.623 95 A CB -0.469 18.499 19.000 -0.054 0.000 0.826 95 A HN 0.486 nan 8.150 nan 0.000 0.444 96 Q N -0.069 119.749 119.800 0.030 0.000 2.170 96 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 96 Q C 1.742 177.779 176.000 0.061 0.000 0.976 96 Q CA 1.361 57.192 55.803 0.046 0.000 0.858 96 Q CB -0.605 28.156 28.738 0.038 0.000 0.907 96 Q HN 0.660 nan 8.270 nan 0.000 0.433 97 N N 0.044 118.791 118.700 0.078 0.000 2.120 97 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 97 N C 1.565 177.125 175.510 0.085 0.000 1.024 97 N CA 0.913 54.015 53.050 0.087 0.000 0.852 97 N CB -0.454 38.129 38.487 0.161 0.000 1.003 97 N HN 0.300 nan 8.380 nan 0.000 0.424 98 Y N 0.985 121.267 120.300 -0.030 0.000 2.200 98 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 98 Y C 2.173 178.125 175.900 0.086 0.000 1.137 98 Y CA 0.935 59.059 58.100 0.040 0.000 1.163 98 Y CB -0.499 37.897 38.460 -0.107 0.000 0.988 98 Y HN 0.001 nan 8.280 nan 0.000 0.518 99 L N 1.146 122.520 121.223 0.251 0.000 2.012 99 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 99 L C 2.436 179.341 176.870 0.060 0.000 1.073 99 L CA 2.296 57.237 54.840 0.168 0.000 0.748 99 L CB -1.051 41.075 42.059 0.111 0.000 0.891 99 L HN 0.251 nan 8.230 nan 0.000 0.431 100 K N -1.470 118.941 120.400 0.019 0.000 2.032 100 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 100 K C 1.858 178.397 176.600 -0.103 0.000 1.048 100 K CA 2.086 58.355 56.287 -0.029 0.000 0.927 100 K CB -0.254 32.231 32.500 -0.026 0.000 0.712 100 K HN 0.447 nan 8.250 nan 0.000 0.441 101 T N -0.342 114.096 114.554 -0.193 0.000 2.708 101 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 101 T C 1.156 175.534 174.700 -0.537 0.000 1.037 101 T CA 1.573 63.409 62.100 -0.441 0.000 1.146 101 T CB -0.242 68.197 68.868 -0.716 0.000 0.865 101 T HN 0.314 nan 8.240 nan 0.000 0.435 102 Y N 0.236 120.389 120.300 -0.245 0.000 2.444 102 Y HA 0.401 4.951 4.550 -0.000 0.000 0.249 102 Y C 1.148 176.991 175.900 -0.094 0.000 1.134 102 Y CA -0.906 57.065 58.100 -0.215 0.000 1.261 102 Y CB -0.016 38.203 38.460 -0.402 0.000 1.143 102 Y HN 0.080 nan 8.280 nan 0.000 0.523 103 N N 1.837 120.576 118.700 0.066 0.000 2.735 103 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 103 N C -0.906 174.662 175.510 0.097 0.000 1.083 103 N CA 1.140 54.230 53.050 0.067 0.000 0.703 103 N CB -0.883 37.625 38.487 0.034 0.000 1.005 103 N HN 0.568 nan 8.380 nan 0.000 0.550 104 E N -0.193 120.102 120.200 0.159 0.000 2.366 104 E HA 0.226 4.576 4.350 -0.000 0.000 0.278 104 E C -1.218 175.510 176.600 0.212 0.000 0.923 104 E CA -0.809 55.687 56.400 0.161 0.000 0.761 104 E CB 1.395 31.194 29.700 0.165 0.000 1.231 104 E HN 0.040 nan 8.360 nan 0.000 0.443 105 D N 1.756 122.217 120.400 0.103 0.000 2.423 105 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 105 D C 0.050 176.294 176.300 -0.092 0.000 1.142 105 D CA 0.255 54.277 54.000 0.037 0.000 0.884 105 D CB 0.912 41.718 40.800 0.011 0.000 1.199 105 D HN 0.366 nan 8.370 nan 0.000 0.438 106 I N 2.596 123.000 120.570 -0.275 0.000 2.533 106 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 106 I C -2.121 173.680 176.117 -0.527 0.000 1.109 106 I CA -1.499 59.323 61.300 -0.797 0.000 1.412 106 I CB 0.775 38.309 38.000 -0.776 0.000 1.396 106 I HN 0.027 nan 8.210 nan 0.000 0.543 107 P HA -0.039 nan 4.420 nan 0.000 0.267 107 P C 0.794 177.924 177.300 -0.284 0.000 1.200 107 P CA -0.245 62.667 63.100 -0.313 0.000 0.772 107 P CB 0.716 32.257 31.700 -0.264 0.000 0.855 108 V N 2.621 122.430 119.914 -0.176 0.000 2.261 108 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 108 V C 2.176 178.052 176.094 -0.363 0.000 1.047 108 V CA 2.095 64.286 62.300 -0.181 0.000 1.015 108 V CB -1.099 30.724 31.823 -0.000 0.000 0.642 108 V HN 0.708 nan 8.190 nan 0.000 0.446 109 E N -0.022 119.980 120.200 -0.331 0.000 2.160 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 109 E C 2.192 178.512 176.600 -0.467 0.000 0.991 109 E CA 1.489 57.560 56.400 -0.549 0.000 0.810 109 E CB -0.136 29.432 29.700 -0.221 0.000 0.742 109 E HN 0.637 nan 8.360 nan 0.000 0.466 110 I N 0.933 121.317 120.570 -0.309 0.000 2.226 110 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 110 I C 2.660 178.638 176.117 -0.231 0.000 1.100 110 I CA 0.779 61.939 61.300 -0.233 0.000 1.374 110 I CB -0.240 37.625 38.000 -0.225 0.000 1.057 110 I HN 0.269 nan 8.210 nan 0.000 0.413 111 L N 0.269 121.311 121.223 -0.302 0.000 2.093 111 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 111 L C 2.491 179.138 176.870 -0.370 0.000 1.085 111 L CA 1.208 55.914 54.840 -0.224 0.000 0.755 111 L CB -0.042 41.867 42.059 -0.251 0.000 0.904 111 L HN -0.038 nan 8.230 nan 0.000 0.435 112 V N 0.228 119.733 119.914 -0.681 0.000 2.270 112 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 112 V C 2.751 178.323 176.094 -0.870 0.000 1.043 112 V CA 2.181 63.856 62.300 -1.042 0.000 1.014 112 V CB -0.756 30.183 31.823 -1.473 0.000 0.645 112 V HN 0.526 nan 8.190 nan 0.000 0.447 113 R N 0.040 120.006 120.500 -0.891 0.000 2.105 113 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 113 R C 2.414 178.533 176.300 -0.301 0.000 1.135 113 R CA 1.944 57.633 56.100 -0.686 0.000 0.967 113 R CB -0.200 29.855 30.300 -0.407 0.000 0.861 113 R HN 0.350 nan 8.270 nan 0.000 0.442 114 R N 0.760 121.121 120.500 -0.232 0.000 2.066 114 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 114 R C 2.275 178.491 176.300 -0.140 0.000 1.131 114 R CA 1.333 57.336 56.100 -0.163 0.000 0.955 114 R CB -0.739 29.443 30.300 -0.196 0.000 0.851 114 R HN 0.291 nan 8.270 nan 0.000 0.432 115 L N -0.104 121.030 121.223 -0.148 0.000 2.046 115 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 115 L C 2.090 178.946 176.870 -0.024 0.000 1.077 115 L CA 1.753 56.545 54.840 -0.079 0.000 0.747 115 L CB -0.277 41.762 42.059 -0.033 0.000 0.896 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 S N -0.462 115.210 115.700 -0.047 0.000 2.368 116 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 116 S C 1.454 176.095 174.600 0.068 0.000 1.030 116 S CA 1.306 59.538 58.200 0.052 0.000 0.999 116 S CB -0.302 62.947 63.200 0.081 0.000 0.844 116 S HN 0.464 nan 8.310 nan 0.000 0.459 117 D N 1.405 121.822 120.400 0.029 0.000 2.178 117 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 117 D C 1.785 178.137 176.300 0.087 0.000 0.980 117 D CA 0.721 54.755 54.000 0.058 0.000 0.842 117 D CB -0.298 40.519 40.800 0.028 0.000 0.948 117 D HN 0.361 nan 8.370 nan 0.000 0.472 118 I N 0.763 121.373 120.570 0.067 0.000 2.226 118 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 118 I C 2.274 178.522 176.117 0.219 0.000 1.100 118 I CA 1.097 62.475 61.300 0.129 0.000 1.374 118 I CB -0.037 37.986 38.000 0.038 0.000 1.057 118 I HN -0.068 nan 8.210 nan 0.000 0.413 119 K N 0.132 120.613 120.400 0.135 0.000 2.057 119 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 119 K C 2.197 178.918 176.600 0.202 0.000 1.049 119 K CA 1.096 57.498 56.287 0.193 0.000 0.931 119 K CB -0.242 32.338 32.500 0.133 0.000 0.714 119 K HN 0.242 nan 8.250 nan 0.000 0.440 120 Q N 0.732 120.616 119.800 0.140 0.000 2.181 120 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 120 Q C 2.005 178.028 176.000 0.038 0.000 0.980 120 Q CA 1.965 57.822 55.803 0.090 0.000 0.862 120 Q CB -0.308 28.481 28.738 0.085 0.000 0.905 120 Q HN 0.423 nan 8.270 nan 0.000 0.429 121 G N -0.541 108.304 108.800 0.075 0.000 2.421 121 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 121 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 121 G C 0.961 175.641 174.900 -0.367 0.000 1.171 121 G CA 0.699 45.720 45.100 -0.133 0.000 0.775 121 G HN 0.400 nan 8.290 nan 0.000 0.543 122 Y N 0.952 121.158 120.300 -0.156 0.000 2.651 122 Y HA 0.018 4.568 4.550 -0.000 0.000 0.296 122 Y C 2.935 178.726 175.900 -0.180 0.000 1.150 122 Y CA 1.259 59.269 58.100 -0.150 0.000 1.348 122 Y CB -0.082 38.344 38.460 -0.056 0.000 0.983 122 Y HN 0.140 nan 8.280 nan 0.000 0.555 123 T N -1.590 112.926 114.554 -0.064 0.000 3.037 123 T HA -0.052 4.298 4.350 -0.000 0.000 0.252 123 T C 1.696 176.282 174.700 -0.191 0.000 1.073 123 T CA 0.754 62.793 62.100 -0.102 0.000 1.091 123 T CB 0.211 69.050 68.868 -0.049 0.000 0.935 123 T HN 0.372 nan 8.240 nan 0.000 0.488 124 Q N 0.004 119.641 119.800 -0.271 0.000 2.280 124 Q HA 0.116 4.456 4.340 -0.000 0.000 0.244 124 Q C -0.264 175.651 176.000 -0.141 0.000 0.847 124 Q CA -0.097 55.585 55.803 -0.202 0.000 0.945 124 Q CB 0.572 29.258 28.738 -0.087 0.000 1.115 124 Q HN 0.729 nan 8.270 nan 0.000 0.513 125 H N -5.068 113.953 119.070 -0.082 0.000 2.981 125 H HA 0.625 5.181 4.556 -0.000 0.000 0.327 125 H C 0.406 175.650 175.328 -0.140 0.000 1.342 125 H CA -0.306 55.687 56.048 -0.092 0.000 1.123 125 H CB 0.884 30.602 29.762 -0.074 0.000 1.851 125 H HN 0.016 nan 8.280 nan 0.000 0.531 126 G N -0.818 108.022 108.800 0.066 0.000 2.317 126 G HA2 0.027 3.987 3.960 -0.000 0.000 0.227 126 G HA3 0.027 3.987 3.960 -0.000 0.000 0.227 126 G C 1.358 176.209 174.900 -0.081 0.000 1.042 126 G CA 0.926 46.001 45.100 -0.042 0.000 0.623 126 G HN 2.064 nan 8.290 nan 0.000 0.509 127 G N -0.288 108.465 108.800 -0.079 0.000 2.160 127 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.251 127 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.251 127 G C 0.299 175.165 174.900 -0.057 0.000 1.008 127 G CA 1.010 46.077 45.100 -0.055 0.000 0.724 127 G HN 1.401 nan 8.290 nan 0.000 0.514 128 L N -0.339 120.831 121.223 -0.089 0.000 2.334 128 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 128 L C 1.323 178.186 176.870 -0.012 0.000 1.018 128 L CA -1.457 53.353 54.840 -0.051 0.000 0.811 128 L CB 1.251 43.269 42.059 -0.067 0.000 1.271 128 L HN 0.422 nan 8.230 nan 0.000 0.443 129 R N 0.869 121.361 120.500 -0.014 0.000 2.641 129 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 129 R C -2.597 173.663 176.300 -0.066 0.000 1.074 129 R CA -1.211 54.871 56.100 -0.029 0.000 1.133 129 R CB -0.310 29.969 30.300 -0.035 0.000 1.029 129 R HN 0.219 nan 8.270 nan 0.000 0.488 130 P HA 0.050 nan 4.420 nan 0.000 0.274 130 P C -0.990 176.172 177.300 -0.231 0.000 1.260 130 P CA -0.266 62.780 63.100 -0.091 0.000 0.793 130 P CB 0.315 32.020 31.700 0.008 0.000 1.048 131 F N -0.378 119.495 119.950 -0.129 0.000 2.420 131 F HA 0.364 4.891 4.527 -0.000 0.000 0.352 131 F C 1.595 177.328 175.800 -0.110 0.000 1.108 131 F CA 0.074 57.982 58.000 -0.154 0.000 1.162 131 F CB 0.247 39.119 39.000 -0.212 0.000 1.118 131 F HN 0.228 nan 8.300 nan 0.000 0.510 132 G N 3.546 112.383 108.800 0.062 0.000 3.343 132 G HA2 0.457 4.417 3.960 -0.000 0.000 0.264 132 G HA3 0.457 4.417 3.960 -0.000 0.000 0.264 132 G C -0.887 173.983 174.900 -0.049 0.000 0.884 132 G CA -0.117 44.989 45.100 0.010 0.000 1.916 132 G HN 0.438 nan 8.290 nan 0.000 0.618 133 V N -0.061 119.789 119.914 -0.107 0.000 2.888 133 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 133 V C -0.348 175.531 176.094 -0.357 0.000 1.114 133 V CA -0.816 61.305 62.300 -0.299 0.000 0.940 133 V CB 2.291 33.819 31.823 -0.492 0.000 1.021 133 V HN 0.327 nan 8.190 nan 0.000 0.426 134 S N 2.788 118.249 115.700 -0.398 0.000 2.526 134 S HA 0.866 5.336 4.470 -0.000 0.000 0.293 134 S C -1.327 173.042 174.600 -0.386 0.000 1.092 134 S CA -0.323 57.715 58.200 -0.270 0.000 0.980 134 S CB 1.306 64.433 63.200 -0.123 0.000 1.048 134 S HN 0.442 nan 8.310 nan 0.000 0.483 135 F N 1.729 121.612 119.950 -0.112 0.000 2.546 135 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 135 F C -0.079 175.575 175.800 -0.243 0.000 1.076 135 F CA -1.005 56.820 58.000 -0.292 0.000 0.928 135 F CB 1.203 39.791 39.000 -0.685 0.000 1.189 135 F HN 0.327 nan 8.300 nan 0.000 0.465 136 I N 3.151 123.712 120.570 -0.015 0.000 2.382 136 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 136 I C -1.388 174.715 176.117 -0.023 0.000 1.002 136 I CA -0.797 60.528 61.300 0.043 0.000 1.135 136 I CB 1.234 39.242 38.000 0.013 0.000 1.288 136 I HN 0.416 nan 8.210 nan 0.000 0.448 137 Y N 4.769 125.170 120.300 0.169 0.000 2.328 137 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 137 Y C 0.403 176.390 175.900 0.145 0.000 1.008 137 Y CA -0.866 57.306 58.100 0.119 0.000 1.129 137 Y CB 1.668 40.194 38.460 0.110 0.000 1.185 137 Y HN 0.560 nan 8.280 nan 0.000 0.476 138 A N 2.626 125.588 122.820 0.237 0.000 2.291 138 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 138 A C 0.028 177.735 177.584 0.205 0.000 1.224 138 A CA -0.104 52.051 52.037 0.197 0.000 0.821 138 A CB 0.371 19.442 19.000 0.118 0.000 1.172 138 A HN 0.911 nan 8.150 nan 0.000 0.494 139 G N 0.101 109.041 108.800 0.234 0.000 2.677 139 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 139 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 139 G C -1.949 173.081 174.900 0.217 0.000 1.435 139 G CA -0.455 44.767 45.100 0.203 0.000 0.826 139 G HN 0.972 nan 8.290 nan 0.000 0.491 140 Y N 1.008 121.318 120.300 0.017 0.000 2.462 140 Y HA 0.621 5.171 4.550 -0.000 0.000 0.346 140 Y C -1.214 174.636 175.900 -0.082 0.000 0.976 140 Y CA -0.760 57.278 58.100 -0.104 0.000 1.044 140 Y CB 2.316 40.625 38.460 -0.251 0.000 1.230 140 Y HN 0.873 nan 8.280 nan 0.000 0.455 141 D N 2.050 121.860 120.400 -0.984 0.000 2.599 141 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 141 D C -0.309 175.478 176.300 -0.854 0.000 1.232 141 D CA -0.555 53.026 54.000 -0.699 0.000 0.819 141 D CB 0.873 41.489 40.800 -0.306 0.000 1.401 141 D HN 0.578 nan 8.370 nan 0.000 0.429 142 D N -0.166 119.965 120.400 -0.448 0.000 2.378 142 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 142 D C 1.206 177.352 176.300 -0.257 0.000 0.980 142 D CA 0.378 54.211 54.000 -0.280 0.000 0.907 142 D CB 0.408 41.133 40.800 -0.124 0.000 0.899 142 D HN 0.424 nan 8.370 nan 0.000 0.527 143 R N -0.959 119.356 120.500 -0.309 0.000 2.146 143 R HA -0.018 4.322 4.340 -0.000 0.000 0.206 143 R C 0.800 176.819 176.300 -0.469 0.000 1.049 143 R CA 0.385 56.243 56.100 -0.404 0.000 1.029 143 R CB 0.271 30.260 30.300 -0.518 0.000 0.949 143 R HN 0.114 nan 8.270 nan 0.000 0.471 144 Y N -1.005 119.197 120.300 -0.164 0.000 2.499 144 Y HA 0.348 4.898 4.550 -0.000 0.000 0.253 144 Y C 1.011 176.832 175.900 -0.131 0.000 1.105 144 Y CA 0.257 58.292 58.100 -0.107 0.000 1.240 144 Y CB 1.290 39.714 38.460 -0.060 0.000 1.289 144 Y HN 0.341 nan 8.280 nan 0.000 0.534 145 G N 0.457 109.145 108.800 -0.186 0.000 2.514 145 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 145 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 145 G C -0.636 174.155 174.900 -0.183 0.000 1.150 145 G CA -0.243 44.690 45.100 -0.279 0.000 0.959 145 G HN 0.102 nan 8.290 nan 0.000 0.556 146 Y N 2.512 122.940 120.300 0.213 0.000 2.442 146 Y HA 0.550 5.100 4.550 -0.000 0.000 0.330 146 Y C 1.203 177.160 175.900 0.095 0.000 1.129 146 Y CA 0.639 58.858 58.100 0.198 0.000 1.365 146 Y CB 0.953 39.526 38.460 0.188 0.000 1.233 146 Y HN 0.597 nan 8.280 nan 0.000 0.529 147 Q N 2.134 122.071 119.800 0.228 0.000 2.416 147 Q HA 0.684 5.024 4.340 -0.000 0.000 0.281 147 Q C -1.938 174.106 176.000 0.074 0.000 1.067 147 Q CA -1.201 54.640 55.803 0.063 0.000 0.809 147 Q CB 3.007 31.791 28.738 0.076 0.000 1.418 147 Q HN 0.512 nan 8.270 nan 0.000 0.411 148 L N 1.681 122.840 121.223 -0.106 0.000 2.470 148 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 148 L C -1.994 174.832 176.870 -0.074 0.000 0.964 148 L CA -0.154 54.711 54.840 0.041 0.000 0.839 148 L CB 1.435 43.542 42.059 0.080 0.000 1.276 148 L HN 0.619 nan 8.230 nan 0.000 0.403 149 Y N 1.506 121.997 120.300 0.317 0.000 2.665 149 Y HA 0.822 5.372 4.550 -0.000 0.000 0.336 149 Y C 0.069 176.295 175.900 0.543 0.000 1.085 149 Y CA -0.768 57.570 58.100 0.398 0.000 1.096 149 Y CB 2.560 41.167 38.460 0.245 0.000 1.301 149 Y HN 0.455 nan 8.280 nan 0.000 0.493 150 T N 1.061 116.081 114.554 0.776 0.000 2.956 150 T HA 0.582 4.932 4.350 -0.000 0.000 0.312 150 T C -1.631 173.422 174.700 0.588 0.000 1.151 150 T CA -0.761 61.691 62.100 0.586 0.000 1.024 150 T CB 0.742 69.850 68.868 0.400 0.000 1.140 150 T HN 0.721 nan 8.240 nan 0.000 0.473 151 S N 3.100 119.108 115.700 0.513 0.000 2.548 151 S HA 0.845 5.315 4.470 -0.000 0.000 0.286 151 S C -0.769 173.981 174.600 0.249 0.000 1.098 151 S CA -0.971 57.491 58.200 0.437 0.000 0.930 151 S CB 1.613 65.135 63.200 0.536 0.000 1.070 151 S HN 0.895 nan 8.310 nan 0.000 0.480 152 N N 0.106 118.919 118.700 0.188 0.000 2.469 152 N HA 0.644 5.384 4.740 -0.000 0.000 0.286 152 N C -2.708 172.855 175.510 0.088 0.000 1.275 152 N CA -2.237 50.869 53.050 0.094 0.000 0.790 152 N CB 0.325 38.861 38.487 0.081 0.000 1.446 152 N HN 0.217 nan 8.380 nan 0.000 0.501 153 P HA -0.227 nan 4.420 nan 0.000 0.218 153 P C 0.830 178.178 177.300 0.079 0.000 1.147 153 P CA 1.921 65.062 63.100 0.068 0.000 0.827 153 P CB 0.005 31.733 31.700 0.046 0.000 0.778 154 S N -2.431 113.313 115.700 0.073 0.000 2.453 154 S HA 0.102 4.572 4.470 -0.000 0.000 0.231 154 S C 1.762 176.415 174.600 0.089 0.000 1.005 154 S CA 0.871 59.111 58.200 0.066 0.000 0.949 154 S CB -1.142 62.093 63.200 0.058 0.000 0.774 154 S HN 0.303 nan 8.310 nan 0.000 0.510 155 G N 1.448 110.321 108.800 0.121 0.000 2.159 155 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 155 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 155 G C -0.152 174.862 174.900 0.190 0.000 0.986 155 G CA 0.025 45.214 45.100 0.149 0.000 0.651 155 G HN 0.701 nan 8.290 nan 0.000 0.523 156 N N 0.105 118.906 118.700 0.168 0.000 2.518 156 N HA 0.569 5.309 4.740 -0.000 0.000 0.283 156 N C -0.202 175.458 175.510 0.251 0.000 1.119 156 N CA -0.233 52.910 53.050 0.156 0.000 0.983 156 N CB 0.665 39.201 38.487 0.082 0.000 1.139 156 N HN 0.522 nan 8.380 nan 0.000 0.465 157 Y N -0.334 120.032 120.300 0.109 0.000 2.545 157 Y HA 0.647 5.197 4.550 -0.000 0.000 0.348 157 Y C -1.088 174.900 175.900 0.148 0.000 1.002 157 Y CA -0.852 57.346 58.100 0.163 0.000 1.039 157 Y CB 1.209 39.735 38.460 0.109 0.000 1.271 157 Y HN 0.409 nan 8.280 nan 0.000 0.467 158 T N -0.500 114.195 114.554 0.235 0.000 2.868 158 T HA 0.757 5.107 4.350 -0.000 0.000 0.306 158 T C -0.350 174.324 174.700 -0.043 0.000 1.224 158 T CA -0.537 61.538 62.100 -0.041 0.000 1.012 158 T CB 1.378 70.145 68.868 -0.168 0.000 1.221 158 T HN 1.248 nan 8.240 nan 0.000 0.499 159 G N -0.377 108.146 108.800 -0.463 0.000 2.389 159 G HA2 0.631 4.591 3.960 -0.000 0.000 0.328 159 G HA3 0.631 4.591 3.960 -0.000 0.000 0.328 159 G C -1.755 172.626 174.900 -0.865 0.000 1.133 159 G CA -0.925 43.801 45.100 -0.624 0.000 0.891 159 G HN 0.658 nan 8.290 nan 0.000 0.485 160 W N 0.028 121.195 121.300 -0.220 0.000 3.062 160 W HA 0.522 5.182 4.660 -0.000 0.000 0.336 160 W C 0.869 177.275 176.519 -0.189 0.000 1.224 160 W CA -0.903 56.340 57.345 -0.169 0.000 1.159 160 W CB 2.182 31.566 29.460 -0.127 0.000 1.454 160 W HN 0.454 nan 8.180 nan 0.000 0.569 161 K N 1.041 121.457 120.400 0.026 0.000 2.242 161 K HA 0.484 4.804 4.320 -0.000 0.000 0.200 161 K C 0.259 176.663 176.600 -0.327 0.000 1.050 161 K CA 0.678 56.859 56.287 -0.177 0.000 0.981 161 K CB 0.524 32.831 32.500 -0.322 0.000 0.795 161 K HN 0.329 nan 8.250 nan 0.000 0.477 162 A N 1.064 123.734 122.820 -0.250 0.000 2.540 162 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 162 A C -1.736 175.735 177.584 -0.189 0.000 1.056 162 A CA -0.624 51.268 52.037 -0.242 0.000 0.700 162 A CB 1.274 20.043 19.000 -0.385 0.000 1.280 162 A HN 0.074 nan 8.150 nan 0.000 0.398 163 I N 0.796 121.224 120.570 -0.237 0.000 3.066 163 I HA 0.767 4.937 4.170 -0.000 0.000 0.307 163 I C -0.542 175.392 176.117 -0.304 0.000 1.366 163 I CA 0.254 61.291 61.300 -0.437 0.000 0.972 163 I CB 2.459 39.991 38.000 -0.780 0.000 1.307 163 I HN 1.175 nan 8.210 nan 0.000 0.470 164 S N 4.163 119.663 115.700 -0.333 0.000 2.564 164 S HA 0.962 5.432 4.470 -0.000 0.000 0.274 164 S C -1.043 173.430 174.600 -0.212 0.000 1.124 164 S CA -0.345 57.725 58.200 -0.216 0.000 0.869 164 S CB 1.532 64.633 63.200 -0.166 0.000 1.105 164 S HN 1.454 nan 8.310 nan 0.000 0.472 165 V N -1.759 118.067 119.914 -0.147 0.000 3.114 165 V HA 1.031 5.151 4.120 -0.000 0.000 0.308 165 V C 0.509 176.545 176.094 -0.097 0.000 1.168 165 V CA 0.148 62.374 62.300 -0.123 0.000 1.015 165 V CB 0.692 32.452 31.823 -0.105 0.000 1.050 165 V HN 2.414 nan 8.190 nan 0.000 0.433 166 G N 1.139 109.884 108.800 -0.091 0.000 2.445 166 G HA2 0.401 4.361 3.960 -0.000 0.000 0.212 166 G HA3 0.401 4.361 3.960 -0.000 0.000 0.212 166 G C 0.236 175.089 174.900 -0.078 0.000 1.217 166 G CA -0.143 44.910 45.100 -0.078 0.000 1.002 166 G HN 2.428 nan 8.290 nan 0.000 0.574 167 A N -0.008 122.779 122.820 -0.056 0.000 2.407 167 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 167 A C 1.127 178.685 177.584 -0.044 0.000 1.082 167 A CA 1.077 53.087 52.037 -0.044 0.000 0.785 167 A CB -0.236 18.759 19.000 -0.009 0.000 1.020 167 A HN 2.010 nan 8.150 nan 0.000 0.489 168 N N 0.749 119.426 118.700 -0.040 0.000 2.727 168 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 168 N C 0.984 176.464 175.510 -0.050 0.000 1.048 168 N CA 1.404 54.433 53.050 -0.036 0.000 0.714 168 N CB -2.085 36.388 38.487 -0.024 0.000 0.959 168 N HN 1.003 nan 8.380 nan 0.000 0.544 169 T N -4.334 110.181 114.554 -0.065 0.000 2.737 169 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 169 T C 1.854 176.510 174.700 -0.073 0.000 1.038 169 T CA 1.552 63.602 62.100 -0.084 0.000 1.144 169 T CB -0.284 68.521 68.868 -0.106 0.000 0.866 169 T HN 0.285 nan 8.240 nan 0.000 0.434 170 S N 1.641 117.308 115.700 -0.055 0.000 2.374 170 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 170 S C 2.415 176.995 174.600 -0.034 0.000 1.037 170 S CA 1.574 59.750 58.200 -0.040 0.000 1.024 170 S CB -0.983 62.201 63.200 -0.026 0.000 0.861 170 S HN 0.736 nan 8.310 nan 0.000 0.456 171 A N 1.128 123.930 122.820 -0.030 0.000 1.873 171 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 171 A C 2.471 180.039 177.584 -0.027 0.000 1.186 171 A CA 1.842 53.865 52.037 -0.023 0.000 0.616 171 A CB -1.389 17.600 19.000 -0.018 0.000 0.823 171 A HN 0.743 nan 8.150 nan 0.000 0.442 172 A N -1.265 121.532 122.820 -0.039 0.000 1.902 172 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 172 A C 2.142 179.695 177.584 -0.052 0.000 1.181 172 A CA 2.052 54.063 52.037 -0.044 0.000 0.623 172 A CB -0.534 18.431 19.000 -0.059 0.000 0.818 172 A HN 0.479 nan 8.150 nan 0.000 0.443 173 Q N -0.530 119.227 119.800 -0.072 0.000 2.124 173 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 173 Q C 2.104 178.083 176.000 -0.036 0.000 0.977 173 Q CA 2.263 58.018 55.803 -0.079 0.000 0.850 173 Q CB -0.798 27.879 28.738 -0.103 0.000 0.901 173 Q HN 0.621 nan 8.270 nan 0.000 0.429 174 T N 0.304 114.844 114.554 -0.023 0.000 2.746 174 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 174 T C 1.617 176.320 174.700 0.005 0.000 1.039 174 T CA 1.163 63.260 62.100 -0.005 0.000 1.142 174 T CB -0.174 68.691 68.868 -0.004 0.000 0.866 174 T HN 0.220 nan 8.240 nan 0.000 0.444 175 L N 0.282 121.505 121.223 0.000 0.000 2.093 175 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 175 L C 2.438 179.324 176.870 0.026 0.000 1.085 175 L CA 0.947 55.794 54.840 0.011 0.000 0.755 175 L CB -0.572 41.490 42.059 0.006 0.000 0.904 175 L HN 0.251 nan 8.230 nan 0.000 0.435 176 L N -0.544 120.690 121.223 0.017 0.000 1.994 176 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 176 L C 2.665 179.583 176.870 0.080 0.000 1.071 176 L CA 1.356 56.219 54.840 0.039 0.000 0.745 176 L CB -0.542 41.507 42.059 -0.017 0.000 0.892 176 L HN 0.337 nan 8.230 nan 0.000 0.431 177 Q N -0.306 119.523 119.800 0.049 0.000 2.297 177 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 177 Q C 2.174 178.226 176.000 0.086 0.000 0.981 177 Q CA 1.479 57.325 55.803 0.071 0.000 0.876 177 Q CB 0.055 28.820 28.738 0.044 0.000 0.921 177 Q HN 0.484 nan 8.270 nan 0.000 0.446 178 M N -0.412 119.229 119.600 0.068 0.000 2.171 178 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 178 M C 0.549 176.887 176.300 0.062 0.000 1.087 178 M CA 1.503 56.836 55.300 0.055 0.000 1.154 178 M CB 0.306 32.928 32.600 0.037 0.000 1.331 178 M HN 0.056 nan 8.290 nan 0.000 0.431 179 D N -0.591 119.851 120.400 0.070 0.000 2.340 179 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 179 D C -0.306 176.037 176.300 0.072 0.000 1.039 179 D CA 0.341 54.376 54.000 0.058 0.000 0.866 179 D CB -0.223 40.605 40.800 0.047 0.000 0.913 179 D HN 0.299 nan 8.370 nan 0.000 0.523 180 Y N 2.488 122.795 120.300 0.012 0.000 2.335 180 Y HA 0.167 4.717 4.550 -0.000 0.000 0.331 180 Y C 0.128 176.038 175.900 0.016 0.000 1.094 180 Y CA -0.560 57.549 58.100 0.015 0.000 1.253 180 Y CB 0.471 38.943 38.460 0.020 0.000 1.203 180 Y HN -0.234 nan 8.280 nan 0.000 0.508 181 K N 4.141 124.118 120.400 -0.704 0.000 2.471 181 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 181 K C -0.269 175.961 176.600 -0.617 0.000 0.938 181 K CA -0.869 55.149 56.287 -0.448 0.000 0.796 181 K CB 1.920 34.280 32.500 -0.232 0.000 1.161 181 K HN 0.492 nan 8.250 nan 0.000 0.425 182 D N 2.257 122.499 120.400 -0.264 0.000 2.220 182 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 182 D C 0.525 176.766 176.300 -0.098 0.000 1.001 182 D CA 2.190 56.137 54.000 -0.087 0.000 0.875 182 D CB -0.004 40.813 40.800 0.028 0.000 0.921 182 D HN 0.856 nan 8.370 nan 0.000 0.454 183 D N -1.166 119.158 120.400 -0.127 0.000 2.395 183 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 183 D C 0.569 176.807 176.300 -0.103 0.000 1.146 183 D CA -0.246 53.706 54.000 -0.079 0.000 0.830 183 D CB -0.197 40.573 40.800 -0.050 0.000 0.958 183 D HN 0.026 nan 8.370 nan 0.000 0.501 184 M N 0.822 120.315 119.600 -0.178 0.000 2.252 184 M HA 0.051 4.531 4.480 -0.000 0.000 0.333 184 M C 0.600 176.861 176.300 -0.066 0.000 1.111 184 M CA 0.272 55.484 55.300 -0.147 0.000 1.140 184 M CB 0.867 33.339 32.600 -0.214 0.000 1.538 184 M HN -0.004 nan 8.290 nan 0.000 0.448 185 K N 1.925 122.299 120.400 -0.044 0.000 2.118 185 K HA 0.270 4.590 4.320 -0.000 0.000 0.254 185 K C 0.453 177.047 176.600 -0.010 0.000 0.961 185 K CA -0.336 55.938 56.287 -0.023 0.000 0.876 185 K CB 1.665 34.158 32.500 -0.012 0.000 1.077 185 K HN 0.542 nan 8.250 nan 0.000 0.440 186 V N 2.620 122.529 119.914 -0.008 0.000 2.324 186 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 186 V C 1.346 177.470 176.094 0.050 0.000 1.060 186 V CA 2.280 64.589 62.300 0.015 0.000 1.042 186 V CB -0.478 31.354 31.823 0.014 0.000 0.650 186 V HN 0.739 nan 8.190 nan 0.000 0.450 187 D N -0.138 120.290 120.400 0.046 0.000 2.182 187 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 187 D C 1.848 178.173 176.300 0.041 0.000 0.986 187 D CA 1.287 55.319 54.000 0.052 0.000 0.847 187 D CB -0.280 40.542 40.800 0.037 0.000 0.942 187 D HN 0.488 nan 8.370 nan 0.000 0.467 188 D N -0.066 120.350 120.400 0.026 0.000 2.120 188 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 188 D C 2.067 178.390 176.300 0.038 0.000 0.972 188 D CA 1.165 55.175 54.000 0.017 0.000 0.837 188 D CB -0.455 40.339 40.800 -0.011 0.000 0.989 188 D HN 0.149 nan 8.370 nan 0.000 0.469 189 A N 1.026 123.876 122.820 0.051 0.000 1.940 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 189 A C 2.363 180.013 177.584 0.111 0.000 1.176 189 A CA 0.900 52.987 52.037 0.084 0.000 0.631 189 A CB -0.782 18.268 19.000 0.083 0.000 0.814 189 A HN 0.181 nan 8.150 nan 0.000 0.446 190 I N -0.624 120.026 120.570 0.133 0.000 2.163 190 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 190 I C 2.637 178.838 176.117 0.141 0.000 1.085 190 I CA 1.958 63.391 61.300 0.222 0.000 1.347 190 I CB -0.408 37.696 38.000 0.173 0.000 1.044 190 I HN 0.570 nan 8.210 nan 0.000 0.408 191 E N 1.417 121.656 120.200 0.064 0.000 2.038 191 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 191 E C 2.433 179.062 176.600 0.047 0.000 1.000 191 E CA 1.395 57.813 56.400 0.030 0.000 0.803 191 E CB -0.108 29.602 29.700 0.017 0.000 0.750 191 E HN 0.444 nan 8.360 nan 0.000 0.448 192 L N 0.406 121.665 121.223 0.060 0.000 2.012 192 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 192 L C 2.621 179.534 176.870 0.071 0.000 1.073 192 L CA 1.558 56.436 54.840 0.064 0.000 0.748 192 L CB -0.549 41.560 42.059 0.084 0.000 0.891 192 L HN 0.278 nan 8.230 nan 0.000 0.431 193 A N 0.047 122.926 122.820 0.099 0.000 1.873 193 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 193 A C 2.127 179.781 177.584 0.118 0.000 1.193 193 A CA 1.968 54.067 52.037 0.103 0.000 0.629 193 A CB -0.927 18.155 19.000 0.136 0.000 0.826 193 A HN 0.485 nan 8.150 nan 0.000 0.447 194 L N -1.046 120.261 121.223 0.139 0.000 2.083 194 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 194 L C 2.625 179.515 176.870 0.033 0.000 1.083 194 L CA 1.248 56.131 54.840 0.073 0.000 0.752 194 L CB -0.464 41.580 42.059 -0.025 0.000 0.899 194 L HN 0.268 nan 8.230 nan 0.000 0.433 195 K N -0.167 120.251 120.400 0.029 0.000 2.002 195 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 195 K C 2.139 178.750 176.600 0.018 0.000 1.048 195 K CA 1.785 58.083 56.287 0.018 0.000 0.930 195 K CB -0.749 31.762 32.500 0.019 0.000 0.714 195 K HN 0.270 nan 8.250 nan 0.000 0.438 196 T N 2.818 117.386 114.554 0.023 0.000 2.665 196 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 196 T C 2.070 176.775 174.700 0.008 0.000 1.035 196 T CA 1.198 63.306 62.100 0.013 0.000 1.151 196 T CB -0.292 68.582 68.868 0.010 0.000 0.862 196 T HN 0.103 nan 8.240 nan 0.000 0.438 197 L N 0.654 121.886 121.223 0.016 0.000 2.012 197 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 197 L C 2.924 179.799 176.870 0.008 0.000 1.073 197 L CA 1.102 55.950 54.840 0.012 0.000 0.748 197 L CB -0.729 41.347 42.059 0.029 0.000 0.891 197 L HN 0.267 nan 8.230 nan 0.000 0.431 198 S N -0.394 115.312 115.700 0.010 0.000 2.407 198 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 198 S C 1.854 176.456 174.600 0.002 0.000 1.036 198 S CA 1.594 59.797 58.200 0.005 0.000 1.013 198 S CB -0.037 63.166 63.200 0.004 0.000 0.820 198 S HN 0.374 nan 8.310 nan 0.000 0.476 199 K N -0.358 120.044 120.400 0.002 0.000 2.352 199 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 199 K C 1.883 178.482 176.600 -0.002 0.000 1.038 199 K CA 1.121 57.408 56.287 0.001 0.000 1.023 199 K CB 0.184 32.685 32.500 0.002 0.000 0.840 199 K HN 0.497 nan 8.250 nan 0.000 0.519 200 T N -1.945 112.606 114.554 -0.004 0.000 3.040 200 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 200 T C 0.785 175.482 174.700 -0.006 0.000 1.058 200 T CA -0.312 61.784 62.100 -0.007 0.000 0.988 200 T CB -0.102 68.758 68.868 -0.014 0.000 0.993 200 T HN -0.175 nan 8.240 nan 0.000 0.519 201 T N 2.992 117.543 114.554 -0.004 0.000 2.946 201 T HA 0.051 4.401 4.350 -0.000 0.000 0.312 201 T C 0.388 175.086 174.700 -0.003 0.000 1.066 201 T CA 0.329 62.426 62.100 -0.004 0.000 1.138 201 T CB 0.641 69.507 68.868 -0.004 0.000 1.014 201 T HN 0.252 nan 8.240 nan 0.000 0.544 202 D N 0.559 120.957 120.400 -0.002 0.000 2.340 202 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 202 D C 0.494 176.792 176.300 -0.004 0.000 1.039 202 D CA 0.376 54.375 54.000 -0.000 0.000 0.866 202 D CB 0.417 41.220 40.800 0.004 0.000 0.913 202 D HN 0.314 nan 8.370 nan 0.000 0.523 203 S N -1.336 114.360 115.700 -0.006 0.000 2.718 203 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 203 S C 1.150 175.745 174.600 -0.008 0.000 1.117 203 S CA -0.831 57.364 58.200 -0.009 0.000 1.002 203 S CB 1.831 65.024 63.200 -0.013 0.000 1.092 203 S HN -0.005 nan 8.310 nan 0.000 0.542 204 S N 1.398 117.093 115.700 -0.009 0.000 2.490 204 S HA -0.099 4.371 4.470 -0.000 0.000 0.243 204 S C 0.715 175.312 174.600 -0.005 0.000 1.052 204 S CA 1.452 59.648 58.200 -0.007 0.000 1.254 204 S CB -0.393 62.802 63.200 -0.008 0.000 1.191 204 S HN 0.986 nan 8.310 nan 0.000 0.422 205 A N 0.018 122.835 122.820 -0.006 0.000 2.435 205 A HA 0.696 5.016 4.320 -0.000 0.000 0.304 205 A C -1.097 176.485 177.584 -0.005 0.000 1.064 205 A CA -0.674 51.362 52.037 -0.003 0.000 0.727 205 A CB 0.964 19.965 19.000 0.001 0.000 1.284 205 A HN 0.308 nan 8.150 nan 0.000 0.415 206 L N 2.361 123.584 121.223 -0.001 0.000 2.369 206 L HA 0.496 4.836 4.340 -0.000 0.000 0.279 206 L C 0.581 177.456 176.870 0.008 0.000 1.108 206 L CA 0.930 55.770 54.840 -0.000 0.000 0.852 206 L CB 0.383 42.444 42.059 0.003 0.000 1.169 206 L HN 0.857 nan 8.230 nan 0.000 0.452 207 T N 0.887 115.439 114.554 -0.003 0.000 2.930 207 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 207 T C 0.884 175.593 174.700 0.015 0.000 1.052 207 T CA -0.018 62.092 62.100 0.016 0.000 1.017 207 T CB 0.752 69.599 68.868 -0.035 0.000 1.137 207 T HN 0.516 nan 8.240 nan 0.000 0.511 208 Y N 1.097 121.389 120.300 -0.014 0.000 2.181 208 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 208 Y C 1.871 177.773 175.900 0.003 0.000 1.146 208 Y CA 1.674 59.768 58.100 -0.010 0.000 1.164 208 Y CB -1.050 37.406 38.460 -0.007 0.000 0.982 208 Y HN 0.664 nan 8.280 nan 0.000 0.515 209 D N 0.777 120.703 120.400 -0.791 0.000 2.384 209 D HA -0.165 4.475 4.640 -0.000 0.000 0.222 209 D C 1.135 177.303 176.300 -0.220 0.000 0.976 209 D CA 0.742 54.411 54.000 -0.552 0.000 0.915 209 D CB -0.421 39.979 40.800 -0.668 0.000 0.896 209 D HN 0.524 nan 8.370 nan 0.000 0.523 210 R N -0.397 120.016 120.500 -0.144 0.000 2.546 210 R HA 0.413 4.753 4.340 -0.000 0.000 0.320 210 R C -0.088 176.199 176.300 -0.023 0.000 1.021 210 R CA -0.166 55.891 56.100 -0.071 0.000 1.088 210 R CB 0.746 31.008 30.300 -0.062 0.000 1.278 210 R HN 0.120 nan 8.270 nan 0.000 0.557 211 L N -0.221 121.004 121.223 0.002 0.000 2.350 211 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 211 L C -0.638 176.271 176.870 0.064 0.000 1.015 211 L CA -0.855 54.012 54.840 0.045 0.000 0.821 211 L CB 2.723 44.829 42.059 0.079 0.000 1.370 211 L HN -0.056 nan 8.230 nan 0.000 0.416 212 E N 0.872 121.115 120.200 0.072 0.000 2.272 212 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 212 E C -1.876 174.778 176.600 0.090 0.000 0.877 212 E CA -0.528 55.908 56.400 0.061 0.000 0.755 212 E CB 3.084 32.776 29.700 -0.015 0.000 1.192 212 E HN 0.238 nan 8.360 nan 0.000 0.422 213 F N 1.429 121.321 119.950 -0.097 0.000 2.578 213 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 213 F C -1.208 174.516 175.800 -0.127 0.000 1.094 213 F CA -0.347 57.508 58.000 -0.241 0.000 0.923 213 F CB 1.908 40.577 39.000 -0.552 0.000 1.230 213 F HN 0.537 nan 8.300 nan 0.000 0.450 214 A N 2.026 124.634 122.820 -0.353 0.000 2.574 214 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 214 A C -1.173 176.379 177.584 -0.052 0.000 1.062 214 A CA -0.380 51.653 52.037 -0.006 0.000 0.686 214 A CB 1.585 20.570 19.000 -0.026 0.000 1.285 214 A HN 0.826 nan 8.150 nan 0.000 0.403 215 T N -1.039 113.606 114.554 0.151 0.000 2.909 215 T HA 0.759 5.109 4.350 -0.000 0.000 0.299 215 T C -0.815 173.925 174.700 0.067 0.000 1.073 215 T CA -0.443 61.725 62.100 0.113 0.000 0.999 215 T CB 1.192 70.211 68.868 0.252 0.000 1.098 215 T HN 0.563 nan 8.240 nan 0.000 0.477 216 I N 2.242 122.855 120.570 0.073 0.000 2.448 216 I HA 0.452 4.622 4.170 -0.000 0.000 0.281 216 I C 0.200 176.417 176.117 0.168 0.000 1.027 216 I CA -0.781 60.588 61.300 0.114 0.000 1.111 216 I CB 1.232 39.342 38.000 0.183 0.000 1.236 216 I HN 0.434 nan 8.210 nan 0.000 0.452 217 R N 4.137 124.728 120.500 0.152 0.000 2.902 217 R HA 0.526 4.866 4.340 -0.000 0.000 0.258 217 R C -0.497 175.913 176.300 0.184 0.000 1.071 217 R CA -1.142 55.051 56.100 0.155 0.000 1.024 217 R CB 2.541 32.912 30.300 0.117 0.000 1.184 217 R HN 0.345 nan 8.270 nan 0.000 0.492 218 K N 0.736 121.240 120.400 0.173 0.000 2.533 218 K HA 0.214 4.534 4.320 -0.000 0.000 0.207 218 K C -0.297 176.341 176.600 0.064 0.000 1.052 218 K CA -0.209 56.120 56.287 0.071 0.000 1.030 218 K CB 0.803 33.311 32.500 0.014 0.000 1.522 218 K HN 0.852 nan 8.250 nan 0.000 0.543 219 G N 1.652 110.493 108.800 0.069 0.000 2.138 219 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.263 219 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.263 219 G C 1.071 175.984 174.900 0.021 0.000 1.103 219 G CA 0.357 45.483 45.100 0.044 0.000 1.014 219 G HN 0.723 nan 8.290 nan 0.000 0.418 220 A N 2.898 125.732 122.820 0.023 0.000 2.084 220 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 220 A C 1.729 179.315 177.584 0.005 0.000 1.161 220 A CA 1.219 53.265 52.037 0.016 0.000 0.653 220 A CB -0.094 18.918 19.000 0.020 0.000 0.802 220 A HN 0.696 nan 8.150 nan 0.000 0.457 221 N N -0.607 118.092 118.700 -0.003 0.000 3.301 221 N HA 0.299 5.039 4.740 -0.000 0.000 0.289 221 N C -0.668 174.828 175.510 -0.022 0.000 1.343 221 N CA 0.239 53.282 53.050 -0.012 0.000 1.136 221 N CB 0.193 38.670 38.487 -0.017 0.000 1.402 221 N HN 0.523 nan 8.380 nan 0.000 0.516 222 D N -0.929 119.461 120.400 -0.017 0.000 5.355 222 D HA 0.226 4.866 4.640 -0.000 0.000 0.362 222 D C 0.554 176.847 176.300 -0.012 0.000 1.870 222 D CA 0.450 54.437 54.000 -0.022 0.000 1.038 222 D CB -0.431 40.348 40.800 -0.034 0.000 1.544 222 D HN 0.242 nan 8.370 nan 0.000 0.702 223 G N -0.224 108.568 108.800 -0.013 0.000 4.227 223 G HA2 0.044 4.004 3.960 -0.000 0.000 0.200 223 G HA3 0.044 4.004 3.960 -0.000 0.000 0.200 223 G C -0.593 174.291 174.900 -0.027 0.000 0.920 223 G CA 0.037 45.129 45.100 -0.014 0.000 0.953 223 G HN 0.410 nan 8.290 nan 0.000 0.323 224 E N 1.468 121.662 120.200 -0.009 0.000 2.414 224 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 224 E C 0.158 176.754 176.600 -0.008 0.000 1.000 224 E CA -0.253 56.147 56.400 0.001 0.000 0.914 224 E CB 1.001 30.719 29.700 0.029 0.000 0.948 224 E HN 0.074 nan 8.360 nan 0.000 0.444 225 V N 4.773 124.653 119.914 -0.056 0.000 2.715 225 V HA -0.063 4.057 4.120 -0.000 0.000 0.299 225 V C -0.194 175.961 176.094 0.102 0.000 1.054 225 V CA 0.106 62.364 62.300 -0.070 0.000 1.077 225 V CB 0.143 31.826 31.823 -0.234 0.000 0.972 225 V HN 0.523 nan 8.190 nan 0.000 0.484 226 Y N 3.870 124.167 120.300 -0.006 0.000 2.335 226 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 226 Y C 0.148 176.078 175.900 0.050 0.000 0.977 226 Y CA -0.823 57.288 58.100 0.018 0.000 1.114 226 Y CB 1.307 39.773 38.460 0.009 0.000 1.182 226 Y HN 0.666 nan 8.280 nan 0.000 0.463 227 Q N 5.741 125.275 119.800 -0.444 0.000 2.303 227 Q HA 0.298 4.638 4.340 -0.000 0.000 0.257 227 Q C -0.966 174.576 176.000 -0.763 0.000 0.941 227 Q CA -0.611 54.958 55.803 -0.390 0.000 0.931 227 Q CB 1.319 29.951 28.738 -0.177 0.000 1.215 227 Q HN 0.538 nan 8.270 nan 0.000 0.437 228 K N 4.331 124.445 120.400 -0.478 0.000 2.394 228 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 228 K C -1.104 175.479 176.600 -0.028 0.000 0.967 228 K CA -0.473 55.585 56.287 -0.382 0.000 0.855 228 K CB 0.846 33.184 32.500 -0.270 0.000 1.101 228 K HN 0.613 nan 8.250 nan 0.000 0.433 229 I N 5.552 126.118 120.570 -0.007 0.000 2.306 229 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 229 I C -0.292 175.939 176.117 0.189 0.000 1.036 229 I CA -0.818 60.551 61.300 0.115 0.000 1.221 229 I CB 0.304 38.327 38.000 0.038 0.000 1.385 229 I HN 0.477 nan 8.210 nan 0.000 0.472 230 F N 6.145 126.133 119.950 0.064 0.000 2.629 230 F HA 0.023 4.550 4.527 -0.000 0.000 0.377 230 F C 1.063 176.904 175.800 0.068 0.000 1.101 230 F CA 0.345 58.399 58.000 0.090 0.000 1.301 230 F CB 0.142 39.237 39.000 0.159 0.000 1.062 230 F HN 0.342 nan 8.300 nan 0.000 0.583 231 K N 5.342 125.850 120.400 0.181 0.000 2.098 231 K HA 0.210 4.530 4.320 -0.000 0.000 0.257 231 K C -1.671 175.020 176.600 0.152 0.000 0.999 231 K CA -1.461 54.901 56.287 0.124 0.000 0.924 231 K CB 0.517 33.052 32.500 0.058 0.000 1.028 231 K HN 0.205 nan 8.250 nan 0.000 0.466 232 P HA -0.291 nan 4.420 nan 0.000 0.218 232 P C 1.190 178.542 177.300 0.087 0.000 1.165 232 P CA 1.520 64.728 63.100 0.180 0.000 0.922 232 P CB 0.224 32.038 31.700 0.190 0.000 0.794 233 Q N -0.202 119.603 119.800 0.009 0.000 2.291 233 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 233 Q C 1.787 177.770 176.000 -0.028 0.000 0.976 233 Q CA 1.631 57.389 55.803 -0.074 0.000 0.875 233 Q CB -0.696 28.004 28.738 -0.063 0.000 0.927 233 Q HN 0.375 nan 8.270 nan 0.000 0.450 234 E N -0.763 119.469 120.200 0.053 0.000 2.216 234 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 234 E C 1.733 178.472 176.600 0.233 0.000 0.988 234 E CA 0.805 57.274 56.400 0.114 0.000 0.834 234 E CB 0.060 29.792 29.700 0.054 0.000 0.772 234 E HN 0.448 nan 8.360 nan 0.000 0.479 235 I N 1.191 121.880 120.570 0.199 0.000 2.406 235 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 235 I C 2.557 178.671 176.117 -0.004 0.000 1.122 235 I CA 0.812 62.152 61.300 0.068 0.000 1.431 235 I CB -0.165 37.895 38.000 0.101 0.000 1.087 235 I HN -0.003 nan 8.210 nan 0.000 0.424 236 K N 1.147 121.530 120.400 -0.030 0.000 2.057 236 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 236 K C 1.633 178.182 176.600 -0.085 0.000 1.049 236 K CA 1.830 58.045 56.287 -0.120 0.000 0.931 236 K CB 0.007 32.263 32.500 -0.408 0.000 0.714 236 K HN 0.218 nan 8.250 nan 0.000 0.440 237 D N 0.913 121.275 120.400 -0.063 0.000 2.078 237 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 237 D C 1.879 178.159 176.300 -0.032 0.000 0.990 237 D CA 1.040 55.016 54.000 -0.040 0.000 0.827 237 D CB -0.341 40.447 40.800 -0.019 0.000 0.975 237 D HN 0.194 nan 8.370 nan 0.000 0.451 238 I N 0.494 121.051 120.570 -0.021 0.000 2.530 238 I HA -0.206 3.964 4.170 -0.000 0.000 0.257 238 I C 1.946 177.989 176.117 -0.124 0.000 1.179 238 I CA 0.657 61.917 61.300 -0.066 0.000 1.440 238 I CB 0.014 37.951 38.000 -0.105 0.000 1.087 238 I HN -0.082 nan 8.210 nan 0.000 0.440 239 L N -0.963 120.189 121.223 -0.118 0.000 2.217 239 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 239 L C 2.228 179.065 176.870 -0.056 0.000 1.107 239 L CA 1.270 56.051 54.840 -0.098 0.000 0.783 239 L CB -0.309 41.711 42.059 -0.064 0.000 0.919 239 L HN 0.088 nan 8.230 nan 0.000 0.442 240 V N -0.961 118.926 119.914 -0.046 0.000 2.346 240 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 240 V C 2.522 178.599 176.094 -0.028 0.000 1.037 240 V CA 1.084 63.365 62.300 -0.032 0.000 1.029 240 V CB -0.596 31.209 31.823 -0.031 0.000 0.663 240 V HN 0.309 nan 8.190 nan 0.000 0.454 241 K N 1.208 121.590 120.400 -0.030 0.000 2.044 241 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 241 K C 2.192 178.779 176.600 -0.022 0.000 1.049 241 K CA 2.217 58.491 56.287 -0.022 0.000 0.927 241 K CB -1.502 30.988 32.500 -0.017 0.000 0.713 241 K HN 0.714 nan 8.250 nan 0.000 0.443 242 T N -2.253 112.281 114.554 -0.033 0.000 2.962 242 T HA 0.092 4.442 4.350 -0.000 0.000 0.270 242 T C 1.265 175.952 174.700 -0.021 0.000 1.088 242 T CA 0.919 63.001 62.100 -0.029 0.000 1.127 242 T CB -0.242 68.599 68.868 -0.045 0.000 0.883 242 T HN 0.393 nan 8.240 nan 0.000 0.493 243 G N 0.969 109.756 108.800 -0.021 0.000 2.270 243 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.224 243 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.224 243 G C 0.396 175.289 174.900 -0.012 0.000 1.079 243 G CA 0.090 45.181 45.100 -0.014 0.000 0.807 243 G HN 0.576 nan 8.290 nan 0.000 0.492 244 I N -0.066 120.495 120.570 -0.015 0.000 3.939 244 I HA 0.129 4.299 4.170 -0.000 0.000 0.313 244 I C 1.440 177.555 176.117 -0.003 0.000 1.274 244 I CA 0.668 61.963 61.300 -0.009 0.000 1.301 244 I CB -0.145 37.847 38.000 -0.013 0.000 1.105 244 I HN 0.369 nan 8.210 nan 0.000 0.427 245 T N 0.000 114.551 114.554 -0.005 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 245 T CA 0.000 62.101 62.100 0.001 0.000 1.349 245 T CB 0.000 68.869 68.868 0.002 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658