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 3lhd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 I N 4.995 125.426 120.570 -0.233 0.000 2.517 2 I HA 0.097 5.239 4.170 1.620 0.000 0.285 2 I C 0.664 176.702 176.117 -0.132 0.000 1.106 2 I CA 0.156 61.313 61.300 -0.238 0.000 1.402 2 I CB 0.334 38.113 38.000 -0.369 0.000 1.399 2 I HN 0.309 nan 8.210 nan 0.000 0.535 3 R N 5.182 125.629 120.500 -0.088 0.000 2.893 3 R HA 0.526 5.838 4.340 1.620 0.000 0.245 3 R C -0.452 175.819 176.300 -0.049 0.000 1.192 3 R CA -0.916 55.149 56.100 -0.059 0.000 1.077 3 R CB 0.791 31.066 30.300 -0.041 0.000 1.253 3 R HN 0.466 nan 8.270 nan 0.000 0.505 4 E N -0.790 119.387 120.200 -0.038 0.000 2.392 4 E HA 0.205 5.528 4.350 1.620 0.000 0.264 4 E C 0.332 176.917 176.600 -0.024 0.000 1.024 4 E CA 1.228 57.609 56.400 -0.031 0.000 0.903 4 E CB 0.442 30.127 29.700 -0.025 0.000 0.963 4 E HN 0.815 nan 8.360 nan 0.000 0.432 5 G N 3.789 112.576 108.800 -0.022 0.000 2.241 5 G HA2 -0.235 4.698 3.960 1.620 0.000 0.244 5 G HA3 -0.235 4.698 3.960 1.620 0.000 0.244 5 G C -0.051 174.837 174.900 -0.019 0.000 0.998 5 G CA 0.187 45.277 45.100 -0.017 0.000 0.621 5 G HN 0.633 nan 8.290 nan 0.000 0.519 6 D N 1.348 121.737 120.400 -0.018 0.000 2.382 6 D HA 0.445 6.058 4.640 1.620 0.000 0.240 6 D C 0.752 177.049 176.300 -0.006 0.000 1.146 6 D CA 0.377 54.373 54.000 -0.006 0.000 0.897 6 D CB 0.555 41.360 40.800 0.009 0.000 1.197 6 D HN 0.336 nan 8.370 nan 0.000 0.432 7 K N 0.533 120.931 120.400 -0.004 0.000 2.159 7 K HA 0.587 5.879 4.320 1.620 0.000 0.266 7 K C -0.805 175.807 176.600 0.020 0.000 0.975 7 K CA -0.811 55.460 56.287 -0.027 0.000 0.865 7 K CB 2.123 34.568 32.500 -0.091 0.000 1.087 7 K HN 0.100 nan 8.250 nan 0.000 0.446 8 V N 2.127 122.046 119.914 0.008 0.000 2.925 8 V HA 0.270 5.362 4.120 1.620 0.000 0.311 8 V C -0.800 175.302 176.094 0.013 0.000 1.104 8 V CA -0.987 61.364 62.300 0.085 0.000 0.954 8 V CB 2.582 34.475 31.823 0.118 0.000 1.022 8 V HN 0.453 nan 8.190 nan 0.000 0.427 9 V N 5.196 125.126 119.914 0.025 0.000 2.347 9 V HA 0.457 5.549 4.120 1.620 0.000 0.280 9 V C -0.244 175.917 176.094 0.111 0.000 1.021 9 V CA -0.383 61.928 62.300 0.018 0.000 0.847 9 V CB 1.346 33.130 31.823 -0.065 0.000 0.990 9 V HN 0.574 nan 8.190 nan 0.000 0.444 10 L N 5.862 127.197 121.223 0.187 0.000 2.275 10 L HA 0.593 5.905 4.340 1.620 0.000 0.288 10 L C -0.500 176.581 176.870 0.352 0.000 1.046 10 L CA -0.604 54.423 54.840 0.313 0.000 0.805 10 L CB 1.721 44.024 42.059 0.407 0.000 1.193 10 L HN 0.344 nan 8.230 nan 0.000 0.426 11 V N 1.899 121.949 119.914 0.227 0.000 2.417 11 V HA 0.254 5.346 4.120 1.620 0.000 0.291 11 V C -0.288 175.732 176.094 -0.122 0.000 1.024 11 V CA -0.876 61.471 62.300 0.079 0.000 0.861 11 V CB 1.693 33.529 31.823 0.021 0.000 0.985 11 V HN 0.780 nan 8.190 nan 0.000 0.436 12 D N 5.516 125.752 120.400 -0.273 0.000 2.423 12 D HA 0.344 5.957 4.640 1.620 0.000 0.255 12 D C -1.956 174.162 176.300 -0.303 0.000 1.174 12 D CA -2.176 51.433 54.000 -0.650 0.000 1.008 12 D CB 0.890 41.271 40.800 -0.698 0.000 1.101 12 D HN 0.175 nan 8.370 nan 0.000 0.516 13 P HA -0.126 nan 4.420 nan 0.000 0.216 13 P C 1.426 178.671 177.300 -0.091 0.000 1.153 13 P CA 1.414 64.438 63.100 -0.126 0.000 0.858 13 P CB 0.120 31.772 31.700 -0.079 0.000 0.789 14 R N -1.710 118.732 120.500 -0.096 0.000 2.103 14 R HA -0.066 5.246 4.340 1.620 0.000 0.242 14 R C 1.535 177.801 176.300 -0.058 0.000 1.142 14 R CA 1.753 57.814 56.100 -0.065 0.000 0.960 14 R CB -0.822 29.444 30.300 -0.057 0.000 0.858 14 R HN 0.322 nan 8.270 nan 0.000 0.439 15 G N 0.332 109.090 108.800 -0.070 0.000 2.164 15 G HA2 -0.217 4.715 3.960 1.620 0.000 0.154 15 G HA3 -0.217 4.715 3.960 1.620 0.000 0.154 15 G C -0.212 174.648 174.900 -0.066 0.000 1.014 15 G CA -0.255 44.809 45.100 -0.059 0.000 0.683 15 G HN 0.238 nan 8.290 nan 0.000 0.500 16 K N 0.845 121.200 120.400 -0.076 0.000 2.368 16 K HA 0.487 5.779 4.320 1.620 0.000 0.282 16 K C 0.548 177.044 176.600 -0.174 0.000 1.035 16 K CA -0.231 55.973 56.287 -0.139 0.000 0.973 16 K CB 0.292 32.714 32.500 -0.130 0.000 0.957 16 K HN 0.265 nan 8.250 nan 0.000 0.474 17 R N 3.142 123.494 120.500 -0.248 0.000 2.346 17 R HA 0.248 5.560 4.340 1.620 0.000 0.311 17 R C -1.227 174.896 176.300 -0.295 0.000 0.983 17 R CA -0.594 55.412 56.100 -0.156 0.000 0.880 17 R CB 0.926 31.172 30.300 -0.090 0.000 1.100 17 R HN 0.485 nan 8.270 nan 0.000 0.453 18 Y N 2.646 123.021 120.300 0.124 0.000 2.326 18 Y HA 0.297 5.815 4.550 1.613 0.000 0.331 18 Y C -0.178 175.740 175.900 0.031 0.000 0.962 18 Y CA -0.609 57.565 58.100 0.123 0.000 1.167 18 Y CB 1.413 40.001 38.460 0.213 0.000 1.148 18 Y HN 0.335 nan 8.280 nan 0.000 0.463 19 L N 5.555 126.869 121.223 0.152 0.000 2.255 19 L HA 0.568 5.881 4.340 1.620 0.000 0.289 19 L C -1.251 175.671 176.870 0.088 0.000 1.046 19 L CA -0.386 54.502 54.840 0.080 0.000 0.816 19 L CB 0.310 42.431 42.059 0.103 0.000 1.197 19 L HN 0.618 nan 8.230 nan 0.000 0.427 20 I N 2.634 123.200 120.570 -0.007 0.000 2.686 20 I HA 0.287 5.430 4.170 1.620 0.000 0.295 20 I C -0.151 175.937 176.117 -0.047 0.000 1.114 20 I CA -0.070 61.181 61.300 -0.081 0.000 1.038 20 I CB 2.642 40.483 38.000 -0.265 0.000 1.238 20 I HN 0.359 nan 8.210 nan 0.000 0.420 21 T N 4.765 119.302 114.554 -0.028 0.000 2.780 21 T HA 0.376 5.698 4.350 1.620 0.000 0.294 21 T C -0.169 174.502 174.700 -0.048 0.000 0.949 21 T CA -0.381 61.706 62.100 -0.021 0.000 1.074 21 T CB 0.778 69.655 68.868 0.014 0.000 0.910 21 T HN 0.213 nan 8.240 nan 0.000 0.501 22 V N 4.956 124.843 119.914 -0.045 0.000 2.470 22 V HA 0.504 5.596 4.120 1.620 0.000 0.276 22 V C 0.489 176.559 176.094 -0.041 0.000 1.040 22 V CA 0.053 62.321 62.300 -0.053 0.000 1.008 22 V CB 0.236 32.026 31.823 -0.055 0.000 0.990 22 V HN 1.150 nan 8.190 nan 0.000 0.477 23 S N 3.064 118.740 115.700 -0.040 0.000 2.636 23 S HA 0.717 6.159 4.470 1.620 0.000 0.268 23 S C -0.397 174.187 174.600 -0.027 0.000 1.159 23 S CA -0.434 57.749 58.200 -0.028 0.000 0.815 23 S CB 1.671 64.861 63.200 -0.016 0.000 1.130 23 S HN 0.910 nan 8.310 nan 0.000 0.471 24 K N 1.023 121.410 120.400 -0.020 0.000 2.167 24 K HA 0.633 5.925 4.320 1.620 0.000 0.275 24 K C 0.310 176.902 176.600 -0.012 0.000 1.103 24 K CA -0.070 56.205 56.287 -0.020 0.000 0.963 24 K CB -1.099 31.390 32.500 -0.017 0.000 1.243 24 K HN 0.953 nan 8.250 nan 0.000 0.407 25 R N -0.584 119.908 120.500 -0.014 0.000 2.728 25 R HA 0.475 5.787 4.340 1.620 0.000 0.274 25 R C -1.910 174.384 176.300 -0.010 0.000 1.030 25 R CA -0.716 55.385 56.100 0.000 0.000 0.876 25 R CB 0.741 31.056 30.300 0.026 0.000 1.259 25 R HN 0.504 nan 8.270 nan 0.000 0.468 26 D N 0.416 120.811 120.400 -0.008 0.000 2.192 26 D HA 0.392 6.005 4.640 1.620 0.000 0.246 26 D C -1.178 175.120 176.300 -0.003 0.000 1.042 26 D CA -0.560 53.398 54.000 -0.070 0.000 0.847 26 D CB 1.396 42.091 40.800 -0.176 0.000 1.186 26 D HN 0.415 nan 8.370 nan 0.000 0.461 27 F N 2.165 121.974 119.950 -0.235 0.000 2.444 27 F HA 0.302 5.809 4.527 1.632 0.000 0.342 27 F C -0.240 175.395 175.800 -0.275 0.000 1.121 27 F CA -0.870 57.020 58.000 -0.183 0.000 0.997 27 F CB 1.053 39.938 39.000 -0.192 0.000 1.130 27 F HN 0.356 nan 8.300 nan 0.000 0.454 28 H N 4.861 123.497 119.070 -0.722 0.000 2.604 28 H HA 0.314 5.841 4.556 1.618 0.000 0.306 28 H C -0.515 174.370 175.328 -0.738 0.000 1.075 28 H CA -0.224 55.493 56.048 -0.551 0.000 1.357 28 H CB 1.267 30.839 29.762 -0.317 0.000 1.426 28 H HN 0.590 nan 8.280 nan 0.000 0.470 29 T N 1.444 115.773 114.554 -0.374 0.000 2.916 29 T HA 0.046 5.368 4.350 1.620 0.000 0.292 29 T C 0.737 175.407 174.700 -0.049 0.000 1.055 29 T CA -0.902 61.034 62.100 -0.273 0.000 1.009 29 T CB 1.715 70.429 68.868 -0.256 0.000 1.118 29 T HN 0.395 nan 8.240 nan 0.000 0.497 30 D N 0.545 120.960 120.400 0.025 0.000 2.384 30 D HA 0.018 5.630 4.640 1.620 0.000 0.222 30 D C 0.801 177.122 176.300 0.034 0.000 0.976 30 D CA 0.828 54.854 54.000 0.044 0.000 0.915 30 D CB -0.036 40.802 40.800 0.064 0.000 0.896 30 D HN 0.364 nan 8.370 nan 0.000 0.523 31 L N -0.817 120.448 121.223 0.071 0.000 3.202 31 L HA 0.389 5.702 4.340 1.620 0.000 0.278 31 L C 0.820 177.807 176.870 0.195 0.000 1.268 31 L CA -0.423 54.455 54.840 0.063 0.000 1.034 31 L CB 0.625 42.675 42.059 -0.016 0.000 1.407 31 L HN -0.013 nan 8.230 nan 0.000 0.581 32 G N 0.329 109.199 108.800 0.118 0.000 2.631 32 G HA2 -0.148 4.784 3.960 1.620 0.000 0.504 32 G HA3 -0.148 4.784 3.960 1.620 0.000 0.504 32 G C -0.779 174.170 174.900 0.082 0.000 1.306 32 G CA -0.920 44.276 45.100 0.159 0.000 0.897 32 G HN -0.007 nan 8.290 nan 0.000 0.520 33 I N 0.134 120.809 120.570 0.175 0.000 2.428 33 I HA 0.583 5.725 4.170 1.620 0.000 0.296 33 I C 0.455 176.461 176.117 -0.185 0.000 0.985 33 I CA -0.596 60.571 61.300 -0.221 0.000 1.260 33 I CB 1.356 39.023 38.000 -0.555 0.000 1.389 33 I HN 0.455 nan 8.210 nan 0.000 0.484 34 L N 5.674 126.748 121.223 -0.248 0.000 2.342 34 L HA 0.574 5.887 4.340 1.620 0.000 0.271 34 L C 0.150 176.932 176.870 -0.146 0.000 1.008 34 L CA -0.487 54.234 54.840 -0.198 0.000 0.818 34 L CB 1.563 43.455 42.059 -0.278 0.000 1.296 34 L HN 0.579 nan 8.230 nan 0.000 0.427 35 K N 3.175 123.507 120.400 -0.115 0.000 2.281 35 K HA 0.467 5.759 4.320 1.620 0.000 0.272 35 K C 0.413 176.970 176.600 -0.072 0.000 1.048 35 K CA -0.374 55.861 56.287 -0.087 0.000 0.898 35 K CB 0.407 32.860 32.500 -0.077 0.000 1.128 35 K HN 0.715 nan 8.250 nan 0.000 0.460 36 L N 1.653 122.836 121.223 -0.065 0.000 2.275 36 L HA -0.118 5.195 4.340 1.620 0.000 0.215 36 L C 3.183 180.017 176.870 -0.059 0.000 1.119 36 L CA 1.639 56.437 54.840 -0.069 0.000 0.790 36 L CB -0.510 41.504 42.059 -0.074 0.000 0.919 36 L HN 0.898 nan 8.230 nan 0.000 0.443 37 E N 0.839 121.009 120.200 -0.051 0.000 2.204 37 E HA -0.250 5.073 4.350 1.620 0.000 0.195 37 E C 1.872 178.444 176.600 -0.046 0.000 0.990 37 E CA 1.449 57.822 56.400 -0.045 0.000 0.821 37 E CB -0.628 29.049 29.700 -0.039 0.000 0.750 37 E HN 0.657 nan 8.360 nan 0.000 0.477 38 E N -0.699 119.473 120.200 -0.045 0.000 2.338 38 E HA -0.001 5.321 4.350 1.620 0.000 0.197 38 E C 2.039 178.612 176.600 -0.044 0.000 1.007 38 E CA 0.693 57.069 56.400 -0.040 0.000 0.849 38 E CB -0.181 29.499 29.700 -0.033 0.000 0.774 38 E HN 0.665 nan 8.360 nan 0.000 0.506 39 I N 0.812 121.349 120.570 -0.054 0.000 2.406 39 I HA -0.099 5.043 4.170 1.620 0.000 0.249 39 I C 1.402 177.465 176.117 -0.090 0.000 1.122 39 I CA 0.120 61.379 61.300 -0.069 0.000 1.431 39 I CB 0.105 38.063 38.000 -0.069 0.000 1.087 39 I HN 0.043 nan 8.210 nan 0.000 0.424 40 I N 1.549 122.073 120.570 -0.077 0.000 2.845 40 I HA -0.114 5.028 4.170 1.620 0.000 0.296 40 I C 1.464 177.535 176.117 -0.077 0.000 1.216 40 I CA 1.363 62.617 61.300 -0.077 0.000 1.438 40 I CB 0.503 38.468 38.000 -0.058 0.000 1.342 40 I HN 0.499 nan 8.210 nan 0.000 0.577 41 G N 5.502 114.251 108.800 -0.086 0.000 2.234 41 G HA2 -0.291 4.641 3.960 1.620 0.000 0.260 41 G HA3 -0.291 4.641 3.960 1.620 0.000 0.260 41 G C 0.546 175.391 174.900 -0.091 0.000 0.987 41 G CA 0.020 45.074 45.100 -0.077 0.000 0.625 41 G HN 0.596 nan 8.290 nan 0.000 0.532 42 R N 0.151 120.580 120.500 -0.118 0.000 2.549 42 R HA 0.505 5.817 4.340 1.620 0.000 0.267 42 R C 0.028 176.207 176.300 -0.202 0.000 1.045 42 R CA -0.706 55.318 56.100 -0.127 0.000 1.115 42 R CB 0.396 30.632 30.300 -0.107 0.000 1.121 42 R HN 0.192 nan 8.270 nan 0.000 0.543 43 N N 0.348 118.949 118.700 -0.165 0.000 2.477 43 N HA 0.236 5.949 4.740 1.620 0.000 0.284 43 N C -0.848 174.548 175.510 -0.189 0.000 1.182 43 N CA -0.322 52.613 53.050 -0.192 0.000 0.949 43 N CB 0.688 39.137 38.487 -0.063 0.000 1.204 43 N HN 0.185 nan 8.380 nan 0.000 0.526 44 F N 0.366 120.312 119.950 -0.007 0.000 2.538 44 F HA 0.249 5.745 4.527 1.614 0.000 0.371 44 F C 1.745 177.544 175.800 -0.003 0.000 1.087 44 F CA 0.734 58.729 58.000 -0.007 0.000 1.250 44 F CB 0.253 39.245 39.000 -0.014 0.000 1.110 44 F HN 0.728 nan 8.300 nan 0.000 0.570 45 G N 1.665 110.587 108.800 0.204 0.000 2.201 45 G HA2 -0.189 4.744 3.960 1.620 0.000 0.212 45 G HA3 -0.189 4.744 3.960 1.620 0.000 0.212 45 G C 0.089 175.033 174.900 0.074 0.000 0.994 45 G CA -0.391 44.776 45.100 0.112 0.000 0.644 45 G HN 0.550 nan 8.290 nan 0.000 0.508 46 E N -0.013 120.224 120.200 0.062 0.000 2.267 46 E HA 0.725 6.047 4.350 1.620 0.000 0.258 46 E C 0.182 176.815 176.600 0.055 0.000 1.074 46 E CA -0.137 56.286 56.400 0.039 0.000 0.915 46 E CB 1.594 31.299 29.700 0.007 0.000 1.186 46 E HN 0.725 nan 8.360 nan 0.000 0.439 47 A N 0.352 123.203 122.820 0.052 0.000 2.371 47 A HA 0.719 6.012 4.320 1.620 0.000 0.311 47 A C -0.452 177.177 177.584 0.075 0.000 1.068 47 A CA -0.393 51.691 52.037 0.080 0.000 0.744 47 A CB 0.849 19.896 19.000 0.078 0.000 1.239 47 A HN 0.542 nan 8.150 nan 0.000 0.435 48 I N -0.078 120.558 120.570 0.108 0.000 2.707 48 I HA 0.981 6.124 4.170 1.620 0.000 0.309 48 I C 0.287 176.489 176.117 0.141 0.000 1.001 48 I CA -0.460 60.892 61.300 0.087 0.000 1.129 48 I CB 0.690 38.720 38.000 0.049 0.000 1.308 48 I HN 1.311 nan 8.210 nan 0.000 0.466 49 K N 2.093 122.553 120.400 0.100 0.000 2.238 49 K HA 0.920 6.212 4.320 1.620 0.000 0.239 49 K C 0.222 176.883 176.600 0.102 0.000 0.987 49 K CA 0.008 56.374 56.287 0.132 0.000 0.857 49 K CB 1.067 33.617 32.500 0.083 0.000 1.154 49 K HN 2.198 nan 8.250 nan 0.000 0.439 50 S N -0.505 115.284 115.700 0.148 0.000 2.718 50 S HA 0.322 5.765 4.470 1.620 0.000 0.300 50 S C 0.523 175.206 174.600 0.138 0.000 1.117 50 S CA -0.197 58.078 58.200 0.125 0.000 1.002 50 S CB 0.804 64.120 63.200 0.194 0.000 1.092 50 S HN 0.997 nan 8.310 nan 0.000 0.542 51 H N -0.048 119.015 119.070 -0.011 0.000 2.933 51 H HA 0.411 5.939 4.556 1.620 0.000 0.306 51 H C -0.092 175.236 175.328 0.001 0.000 1.142 51 H CA -0.114 55.925 56.048 -0.015 0.000 1.193 51 H CB -0.647 29.095 29.762 -0.033 0.000 1.330 51 H HN 0.718 nan 8.280 nan 0.000 0.585 52 K N -0.650 119.685 120.400 -0.108 0.000 2.585 52 K HA 0.221 5.513 4.320 1.620 0.000 0.210 52 K C 0.857 177.299 176.600 -0.265 0.000 1.294 52 K CA 0.265 56.451 56.287 -0.168 0.000 1.025 52 K CB 1.124 33.599 32.500 -0.042 0.000 1.076 52 K HN 0.413 nan 8.250 nan 0.000 0.613 53 G N 1.493 110.199 108.800 -0.157 0.000 2.176 53 G HA2 -0.222 4.711 3.960 1.620 0.000 0.253 53 G HA3 -0.222 4.711 3.960 1.620 0.000 0.253 53 G C -0.349 174.452 174.900 -0.165 0.000 0.979 53 G CA -0.147 44.852 45.100 -0.169 0.000 0.641 53 G HN 0.336 nan 8.290 nan 0.000 0.530 54 H N 1.485 120.610 119.070 0.091 0.000 2.690 54 H HA 0.586 6.115 4.556 1.621 0.000 0.314 54 H C 0.752 176.202 175.328 0.202 0.000 1.069 54 H CA 0.582 56.700 56.048 0.117 0.000 1.436 54 H CB 0.883 30.729 29.762 0.140 0.000 1.462 54 H HN 0.745 nan 8.280 nan 0.000 0.511 55 E N 3.421 123.757 120.200 0.227 0.000 2.349 55 E HA 0.444 5.766 4.350 1.620 0.000 0.265 55 E C -1.147 175.561 176.600 0.181 0.000 1.064 55 E CA -0.449 56.077 56.400 0.210 0.000 0.886 55 E CB 0.975 30.738 29.700 0.104 0.000 1.036 55 E HN 0.533 nan 8.360 nan 0.000 0.413 56 F N 1.737 121.734 119.950 0.079 0.000 2.553 56 F HA 0.293 5.791 4.527 1.618 0.000 0.335 56 F C 0.505 176.348 175.800 0.072 0.000 1.148 56 F CA -0.962 57.090 58.000 0.086 0.000 0.963 56 F CB 2.188 41.240 39.000 0.087 0.000 1.217 56 F HN 0.262 nan 8.300 nan 0.000 0.441 57 K N 4.803 125.293 120.400 0.151 0.000 2.270 57 K HA 0.426 5.719 4.320 1.620 0.000 0.276 57 K C -0.465 176.228 176.600 0.156 0.000 1.023 57 K CA -0.222 56.138 56.287 0.122 0.000 0.955 57 K CB 1.676 34.215 32.500 0.065 0.000 0.975 57 K HN 0.580 nan 8.250 nan 0.000 0.471 58 I N 4.460 125.119 120.570 0.148 0.000 2.330 58 I HA 0.258 5.400 4.170 1.620 0.000 0.289 58 I C -0.202 176.072 176.117 0.262 0.000 1.001 58 I CA -0.412 60.999 61.300 0.185 0.000 1.193 58 I CB 0.616 38.694 38.000 0.130 0.000 1.345 58 I HN 0.224 nan 8.210 nan 0.000 0.461 59 L N 5.669 127.024 121.223 0.221 0.000 2.341 59 L HA 0.565 5.877 4.340 1.620 0.000 0.267 59 L C 0.145 176.920 176.870 -0.158 0.000 1.009 59 L CA -0.956 53.931 54.840 0.079 0.000 0.819 59 L CB 2.087 44.132 42.059 -0.024 0.000 1.323 59 L HN 0.541 nan 8.230 nan 0.000 0.425 60 R N 2.213 122.250 120.500 -0.772 0.000 2.401 60 R HA 0.224 5.537 4.340 1.620 0.000 0.299 60 R C -2.321 173.698 176.300 -0.468 0.000 1.064 60 R CA -1.290 54.181 56.100 -1.049 0.000 1.000 60 R CB 0.656 30.198 30.300 -1.262 0.000 0.973 60 R HN 0.240 nan 8.270 nan 0.000 0.438 61 P HA 0.033 nan 4.420 nan 0.000 0.267 61 P C -0.787 176.326 177.300 -0.311 0.000 1.209 61 P CA 0.275 63.126 63.100 -0.416 0.000 0.763 61 P CB 0.598 31.970 31.700 -0.547 0.000 0.816 62 R N 2.434 122.768 120.500 -0.276 0.000 2.856 62 R HA 0.322 5.635 4.340 1.620 0.000 0.258 62 R C 1.257 177.530 176.300 -0.044 0.000 1.066 62 R CA -1.069 54.959 56.100 -0.121 0.000 1.045 62 R CB 0.405 30.644 30.300 -0.102 0.000 1.178 62 R HN 0.330 nan 8.270 nan 0.000 0.499 63 I N 1.948 122.569 120.570 0.085 0.000 2.248 63 I HA -0.269 4.873 4.170 1.620 0.000 0.248 63 I C 1.994 178.193 176.117 0.136 0.000 1.107 63 I CA 1.627 63.039 61.300 0.187 0.000 1.373 63 I CB -0.142 37.929 38.000 0.119 0.000 1.055 63 I HN 0.541 nan 8.210 nan 0.000 0.418 64 V N -2.081 117.864 119.914 0.052 0.000 2.626 64 V HA -0.178 4.914 4.120 1.620 0.000 0.252 64 V C 2.003 178.105 176.094 0.013 0.000 1.067 64 V CA 1.935 64.266 62.300 0.052 0.000 1.081 64 V CB -1.222 30.620 31.823 0.031 0.000 0.686 64 V HN 0.349 nan 8.190 nan 0.000 0.468 65 D N -0.172 120.175 120.400 -0.088 0.000 2.123 65 D HA -0.128 5.485 4.640 1.620 0.000 0.200 65 D C 2.113 178.347 176.300 -0.109 0.000 0.976 65 D CA 1.862 55.765 54.000 -0.162 0.000 0.831 65 D CB -0.286 40.316 40.800 -0.330 0.000 0.974 65 D HN 0.607 nan 8.370 nan 0.000 0.469 66 Y N 1.200 121.488 120.300 -0.021 0.000 2.145 66 Y HA -0.125 5.386 4.550 1.602 0.000 0.286 66 Y C 2.639 178.669 175.900 0.218 0.000 1.145 66 Y CA 0.514 58.632 58.100 0.031 0.000 1.148 66 Y CB -0.344 38.033 38.460 -0.138 0.000 0.981 66 Y HN -0.114 nan 8.280 nan 0.000 0.507 67 L N -0.336 121.063 121.223 0.294 0.000 2.083 67 L HA -0.245 5.067 4.340 1.620 0.000 0.209 67 L C 1.749 178.714 176.870 0.159 0.000 1.083 67 L CA 1.195 56.167 54.840 0.220 0.000 0.752 67 L CB -0.420 41.757 42.059 0.196 0.000 0.899 67 L HN 0.231 nan 8.230 nan 0.000 0.433 68 D N -0.237 120.240 120.400 0.129 0.000 2.149 68 D HA -0.110 5.502 4.640 1.620 0.000 0.201 68 D C 1.958 178.317 176.300 0.099 0.000 0.972 68 D CA 1.045 55.096 54.000 0.084 0.000 0.835 68 D CB 0.050 40.874 40.800 0.041 0.000 0.966 68 D HN 0.176 nan 8.370 nan 0.000 0.476 69 K N 0.295 120.805 120.400 0.184 0.000 2.353 69 K HA 0.172 5.464 4.320 1.620 0.000 0.195 69 K C 0.964 177.629 176.600 0.108 0.000 1.031 69 K CA -0.130 56.275 56.287 0.197 0.000 1.079 69 K CB 0.207 32.880 32.500 0.289 0.000 0.857 69 K HN 0.338 nan 8.250 nan 0.000 0.535 70 M N 0.507 120.177 119.600 0.118 0.000 2.245 70 M HA 0.219 5.671 4.480 1.620 0.000 0.330 70 M C 0.374 176.561 176.300 -0.189 0.000 1.098 70 M CA 0.057 55.246 55.300 -0.184 0.000 1.172 70 M CB -0.105 32.536 32.600 0.068 0.000 1.467 70 M HN -0.161 nan 8.290 nan 0.000 0.454 71 K N 2.233 122.466 120.400 -0.278 0.000 2.326 71 K HA 0.451 5.744 4.320 1.620 0.000 0.275 71 K C -0.410 176.136 176.600 -0.090 0.000 1.018 71 K CA -0.201 55.988 56.287 -0.163 0.000 0.962 71 K CB 0.226 32.622 32.500 -0.174 0.000 0.953 71 K HN 0.865 nan 8.250 nan 0.000 0.475 72 R N 0.215 120.682 120.500 -0.056 0.000 2.807 72 R HA 0.600 5.912 4.340 1.620 0.000 0.276 72 R C 0.698 176.987 176.300 -0.019 0.000 0.979 72 R CA -0.492 55.580 56.100 -0.047 0.000 0.928 72 R CB 2.294 32.566 30.300 -0.047 0.000 1.191 72 R HN 0.843 nan 8.270 nan 0.000 0.471 73 G N 0.932 109.710 108.800 -0.038 0.000 2.666 73 G HA2 0.230 5.162 3.960 1.620 0.000 0.207 73 G HA3 0.230 5.162 3.960 1.620 0.000 0.207 73 G C -1.607 173.282 174.900 -0.018 0.000 1.481 73 G CA -0.474 44.628 45.100 0.004 0.000 1.071 73 G HN 0.402 nan 8.290 nan 0.000 0.572 74 P HA 0.251 nan 4.420 nan 0.000 0.209 74 P C 0.860 178.140 177.300 -0.033 0.000 1.196 74 P CA 1.289 64.388 63.100 -0.002 0.000 0.906 74 P CB -0.472 31.245 31.700 0.029 0.000 0.754 75 Q N 0.566 120.334 119.800 -0.053 0.000 2.227 75 Q HA 0.722 6.035 4.340 1.620 0.000 0.245 75 Q C 0.255 176.152 176.000 -0.171 0.000 0.926 75 Q CA -0.728 55.030 55.803 -0.074 0.000 0.895 75 Q CB 0.150 28.875 28.738 -0.022 0.000 1.230 75 Q HN 0.448 nan 8.270 nan 0.000 0.450 76 I N -2.918 117.494 120.570 -0.264 0.000 3.343 76 I HA 0.821 5.963 4.170 1.620 0.000 0.315 76 I C -0.630 175.190 176.117 -0.495 0.000 1.153 76 I CA -1.500 59.579 61.300 -0.368 0.000 0.952 76 I CB 2.056 39.830 38.000 -0.378 0.000 1.287 76 I HN 0.323 nan 8.210 nan 0.000 0.472 77 V N 2.919 122.527 119.914 -0.509 0.000 2.348 77 V HA 0.306 5.398 4.120 1.620 0.000 0.270 77 V C 0.018 175.823 176.094 -0.483 0.000 1.037 77 V CA -0.328 61.610 62.300 -0.603 0.000 0.872 77 V CB 0.082 31.511 31.823 -0.657 0.000 1.002 77 V HN 0.550 nan 8.190 nan 0.000 0.464 78 H N 6.289 125.197 119.070 -0.269 0.000 2.690 78 H HA 0.121 5.651 4.556 1.622 0.000 0.365 78 H C -1.458 173.706 175.328 -0.274 0.000 1.142 78 H CA -1.587 54.336 56.048 -0.209 0.000 1.417 78 H CB 1.030 30.700 29.762 -0.153 0.000 1.446 78 H HN 0.364 nan 8.280 nan 0.000 0.599 79 P HA -0.244 nan 4.420 nan 0.000 0.216 79 P C 1.406 178.508 177.300 -0.329 0.000 1.157 79 P CA 2.339 65.267 63.100 -0.286 0.000 0.880 79 P CB 0.214 31.855 31.700 -0.097 0.000 0.791 80 K N -0.917 119.374 120.400 -0.181 0.000 2.103 80 K HA -0.179 5.113 4.320 1.620 0.000 0.207 80 K C 1.578 178.063 176.600 -0.191 0.000 1.048 80 K CA 1.961 58.145 56.287 -0.171 0.000 0.930 80 K CB -0.996 31.421 32.500 -0.139 0.000 0.716 80 K HN 0.090 nan 8.250 nan 0.000 0.444 81 D N 1.202 121.494 120.400 -0.180 0.000 2.123 81 D HA -0.058 5.555 4.640 1.620 0.000 0.200 81 D C 2.125 178.292 176.300 -0.221 0.000 0.976 81 D CA 1.585 55.500 54.000 -0.141 0.000 0.831 81 D CB -0.290 40.462 40.800 -0.079 0.000 0.974 81 D HN 0.392 nan 8.370 nan 0.000 0.469 82 A N 1.339 123.921 122.820 -0.396 0.000 1.930 82 A HA -0.019 5.273 4.320 1.620 0.000 0.217 82 A C 2.338 179.647 177.584 -0.458 0.000 1.175 82 A CA 1.996 53.720 52.037 -0.522 0.000 0.627 82 A CB -0.664 17.776 19.000 -0.933 0.000 0.815 82 A HN 0.217 nan 8.150 nan 0.000 0.443 83 A N -0.379 122.151 122.820 -0.483 0.000 1.892 83 A HA -0.129 5.163 4.320 1.620 0.000 0.218 83 A C 2.053 179.553 177.584 -0.140 0.000 1.188 83 A CA 1.791 53.714 52.037 -0.189 0.000 0.631 83 A CB -0.472 18.437 19.000 -0.151 0.000 0.822 83 A HN 0.405 nan 8.150 nan 0.000 0.447 84 L N -0.765 120.347 121.223 -0.184 0.000 2.179 84 L HA 0.000 5.313 4.340 1.620 0.000 0.208 84 L C 2.423 179.270 176.870 -0.039 0.000 1.096 84 L CA 1.119 55.804 54.840 -0.258 0.000 0.779 84 L CB -1.041 40.856 42.059 -0.270 0.000 0.922 84 L HN 0.412 nan 8.230 nan 0.000 0.443 85 I N -0.801 119.812 120.570 0.071 0.000 2.127 85 I HA -0.316 4.826 4.170 1.620 0.000 0.241 85 I C 2.512 178.677 176.117 0.080 0.000 1.075 85 I CA 1.118 62.514 61.300 0.161 0.000 1.334 85 I CB -0.354 37.619 38.000 -0.045 0.000 1.040 85 I HN -0.015 nan 8.210 nan 0.000 0.405 86 V N 0.990 120.910 119.914 0.009 0.000 2.255 86 V HA -0.351 4.741 4.120 1.620 0.000 0.247 86 V C 2.685 178.749 176.094 -0.050 0.000 1.051 86 V CA 2.209 64.507 62.300 -0.003 0.000 1.018 86 V CB -1.162 30.733 31.823 0.120 0.000 0.641 86 V HN 0.535 nan 8.190 nan 0.000 0.445 87 A N -1.104 121.671 122.820 -0.076 0.000 1.877 87 A HA -0.210 5.082 4.320 1.620 0.000 0.216 87 A C 2.115 179.678 177.584 -0.035 0.000 1.186 87 A CA 1.958 53.940 52.037 -0.092 0.000 0.620 87 A CB -0.711 18.173 19.000 -0.193 0.000 0.822 87 A HN 0.559 nan 8.150 nan 0.000 0.443 88 Y N -0.893 119.239 120.300 -0.280 0.000 2.475 88 Y HA 0.261 5.784 4.550 1.622 0.000 0.289 88 Y C 2.601 178.079 175.900 -0.703 0.000 1.121 88 Y CA -0.035 57.715 58.100 -0.585 0.000 1.257 88 Y CB -0.693 37.057 38.460 -1.183 0.000 1.026 88 Y HN 0.342 nan 8.280 nan 0.000 0.555 89 A N -0.987 121.618 122.820 -0.358 0.000 2.267 89 A HA 0.436 5.728 4.320 1.620 0.000 0.213 89 A C 1.909 179.166 177.584 -0.543 0.000 1.192 89 A CA 0.658 52.175 52.037 -0.865 0.000 0.851 89 A CB -0.691 18.040 19.000 -0.448 0.000 0.881 89 A HN 0.444 nan 8.150 nan 0.000 0.494 90 G N 0.122 108.780 108.800 -0.236 0.000 2.198 90 G HA2 -0.217 4.715 3.960 1.620 0.000 0.257 90 G HA3 -0.217 4.715 3.960 1.620 0.000 0.257 90 G C 0.061 174.955 174.900 -0.009 0.000 1.042 90 G CA 0.148 45.221 45.100 -0.044 0.000 0.791 90 G HN 0.525 nan 8.290 nan 0.000 0.502 91 I N 1.504 121.987 120.570 -0.145 0.000 2.664 91 I HA 0.154 5.296 4.170 1.620 0.000 0.284 91 I C 0.679 176.797 176.117 0.002 0.000 1.154 91 I CA 0.687 61.914 61.300 -0.122 0.000 1.402 91 I CB 0.257 38.131 38.000 -0.210 0.000 1.395 91 I HN 0.161 nan 8.210 nan 0.000 0.545 92 S N 7.276 123.021 115.700 0.074 0.000 2.600 92 S HA 0.494 5.936 4.470 1.620 0.000 0.300 92 S C -2.443 172.184 174.600 0.045 0.000 1.087 92 S CA -1.421 56.812 58.200 0.056 0.000 0.965 92 S CB 1.912 65.161 63.200 0.082 0.000 1.089 92 S HN 0.353 nan 8.310 nan 0.000 0.496 93 P HA 0.229 nan 4.420 nan 0.000 0.264 93 P C 0.828 178.146 177.300 0.029 0.000 1.193 93 P CA 1.181 64.283 63.100 0.005 0.000 0.763 93 P CB 0.144 31.840 31.700 -0.007 0.000 0.810 94 G N 1.872 110.690 108.800 0.030 0.000 2.179 94 G HA2 -0.170 4.762 3.960 1.620 0.000 0.220 94 G HA3 -0.170 4.762 3.960 1.620 0.000 0.220 94 G C -0.016 174.935 174.900 0.085 0.000 0.990 94 G CA -0.438 44.688 45.100 0.043 0.000 0.646 94 G HN 0.470 nan 8.290 nan 0.000 0.517 95 D N -0.131 120.340 120.400 0.118 0.000 2.372 95 D HA 0.488 6.100 4.640 1.620 0.000 0.243 95 D C -0.199 176.256 176.300 0.257 0.000 1.121 95 D CA 0.031 54.146 54.000 0.192 0.000 0.898 95 D CB 0.643 41.592 40.800 0.248 0.000 1.202 95 D HN 0.032 nan 8.370 nan 0.000 0.428 96 F N 2.812 122.809 119.950 0.079 0.000 2.361 96 F HA 0.448 5.946 4.527 1.618 0.000 0.364 96 F C -0.786 175.074 175.800 0.101 0.000 1.117 96 F CA -1.222 56.820 58.000 0.070 0.000 1.071 96 F CB 0.012 39.041 39.000 0.049 0.000 1.188 96 F HN 0.153 nan 8.300 nan 0.000 0.464 97 I N 6.291 126.954 120.570 0.154 0.000 2.474 97 I HA 0.398 5.540 4.170 1.620 0.000 0.294 97 I C -0.915 175.153 176.117 -0.081 0.000 1.005 97 I CA -1.094 60.219 61.300 0.021 0.000 1.113 97 I CB 2.097 40.169 38.000 0.119 0.000 1.289 97 I HN 0.171 nan 8.210 nan 0.000 0.436 98 V N 5.221 125.063 119.914 -0.121 0.000 2.370 98 V HA 0.369 5.461 4.120 1.620 0.000 0.283 98 V C -0.355 175.740 176.094 0.000 0.000 1.023 98 V CA -0.440 61.832 62.300 -0.047 0.000 0.857 98 V CB 1.448 33.212 31.823 -0.099 0.000 0.985 98 V HN 0.844 nan 8.190 nan 0.000 0.443 99 E N 4.595 124.830 120.200 0.059 0.000 2.266 99 E HA 0.860 6.183 4.350 1.620 0.000 0.268 99 E C -0.883 175.758 176.600 0.069 0.000 0.879 99 E CA -0.702 55.714 56.400 0.025 0.000 0.762 99 E CB 2.212 31.919 29.700 0.011 0.000 1.199 99 E HN 0.742 nan 8.360 nan 0.000 0.422 100 A N 2.086 124.910 122.820 0.006 0.000 2.386 100 A HA 0.825 6.117 4.320 1.620 0.000 0.311 100 A C 0.327 177.905 177.584 -0.009 0.000 1.068 100 A CA -0.523 51.526 52.037 0.021 0.000 0.743 100 A CB 1.090 20.057 19.000 -0.056 0.000 1.258 100 A HN 1.741 nan 8.150 nan 0.000 0.429 101 G N 0.749 109.553 108.800 0.006 0.000 2.799 101 G HA2 0.056 4.989 3.960 1.620 0.000 0.271 101 G HA3 0.056 4.989 3.960 1.620 0.000 0.271 101 G C 0.448 175.332 174.900 -0.027 0.000 1.067 101 G CA 0.187 45.278 45.100 -0.015 0.000 1.251 101 G HN 1.800 nan 8.290 nan 0.000 0.560 102 V N 2.268 122.184 119.914 0.004 0.000 2.453 102 V HA 0.348 5.441 4.120 1.620 0.000 0.247 102 V C 2.625 178.679 176.094 -0.068 0.000 1.048 102 V CA 3.292 65.593 62.300 0.002 0.000 1.049 102 V CB -0.682 31.177 31.823 0.060 0.000 0.672 102 V HN 2.643 nan 8.190 nan 0.000 0.457 103 G N 0.315 109.035 108.800 -0.133 0.000 2.651 103 G HA2 -0.411 4.521 3.960 1.620 0.000 0.315 103 G HA3 -0.411 4.521 3.960 1.620 0.000 0.315 103 G C 1.018 175.755 174.900 -0.271 0.000 1.258 103 G CA 0.848 45.725 45.100 -0.372 0.000 1.002 103 G HN 0.823 nan 8.290 nan 0.000 0.551 104 S N 1.192 116.736 115.700 -0.259 0.000 2.522 104 S HA 0.356 5.798 4.470 1.620 0.000 0.227 104 S C 1.993 176.569 174.600 -0.040 0.000 0.986 104 S CA 1.453 59.577 58.200 -0.128 0.000 0.929 104 S CB 0.215 63.334 63.200 -0.135 0.000 0.769 104 S HN 2.554 nan 8.310 nan 0.000 0.529 105 G N 0.735 109.513 108.800 -0.035 0.000 2.144 105 G HA2 -0.197 4.735 3.960 1.620 0.000 0.218 105 G HA3 -0.197 4.735 3.960 1.620 0.000 0.218 105 G C 0.795 175.714 174.900 0.032 0.000 0.988 105 G CA 0.292 45.407 45.100 0.026 0.000 0.659 105 G HN 0.635 nan 8.290 nan 0.000 0.522 106 A N -0.099 122.709 122.820 -0.019 0.000 1.835 106 A HA 0.267 5.560 4.320 1.620 0.000 0.215 106 A C 2.384 179.979 177.584 0.017 0.000 1.199 106 A CA 2.320 54.352 52.037 -0.009 0.000 0.615 106 A CB -0.453 18.488 19.000 -0.097 0.000 0.838 106 A HN 1.288 nan 8.150 nan 0.000 0.444 107 L N -0.071 121.119 121.223 -0.056 0.000 2.012 107 L HA -0.146 5.166 4.340 1.620 0.000 0.210 107 L C 2.512 179.414 176.870 0.054 0.000 1.073 107 L CA 2.910 57.724 54.840 -0.043 0.000 0.748 107 L CB -1.219 40.759 42.059 -0.135 0.000 0.891 107 L HN 0.430 nan 8.230 nan 0.000 0.431 108 T N -0.114 114.464 114.554 0.041 0.000 2.684 108 T HA -0.235 5.088 4.350 1.620 0.000 0.267 108 T C 2.011 176.765 174.700 0.089 0.000 1.036 108 T CA 1.856 63.996 62.100 0.067 0.000 1.148 108 T CB -0.419 68.496 68.868 0.079 0.000 0.863 108 T HN 0.303 nan 8.240 nan 0.000 0.436 109 L N -0.377 120.927 121.223 0.134 0.000 2.042 109 L HA -0.103 5.209 4.340 1.620 0.000 0.210 109 L C 2.257 179.214 176.870 0.145 0.000 1.076 109 L CA 1.495 56.455 54.840 0.200 0.000 0.749 109 L CB -0.415 41.784 42.059 0.233 0.000 0.893 109 L HN 0.227 nan 8.230 nan 0.000 0.432 110 F N 0.232 120.192 119.950 0.015 0.000 2.095 110 F HA -0.267 5.229 4.527 1.617 0.000 0.298 110 F C 2.206 177.962 175.800 -0.073 0.000 1.104 110 F CA 1.671 59.660 58.000 -0.018 0.000 1.232 110 F CB -0.098 38.880 39.000 -0.038 0.000 0.987 110 F HN -0.093 nan 8.300 nan 0.000 0.475 111 L N -0.536 120.745 121.223 0.097 0.000 2.093 111 L HA -0.150 5.162 4.340 1.620 0.000 0.208 111 L C 2.767 179.544 176.870 -0.155 0.000 1.085 111 L CA 0.959 55.795 54.840 -0.006 0.000 0.755 111 L CB -1.306 40.778 42.059 0.042 0.000 0.904 111 L HN 0.197 nan 8.230 nan 0.000 0.435 112 A N 0.477 123.166 122.820 -0.218 0.000 1.883 112 A HA -0.282 5.010 4.320 1.620 0.000 0.217 112 A C 2.199 179.322 177.584 -0.770 0.000 1.186 112 A CA 2.217 53.985 52.037 -0.449 0.000 0.624 112 A CB -0.877 17.826 19.000 -0.495 0.000 0.822 112 A HN 0.538 nan 8.150 nan 0.000 0.444 113 N N -0.127 118.087 118.700 -0.810 0.000 2.188 113 N HA -0.131 5.581 4.740 1.620 0.000 0.184 113 N C 1.616 176.887 175.510 -0.398 0.000 1.018 113 N CA 1.514 54.175 53.050 -0.647 0.000 0.858 113 N CB -0.139 38.166 38.487 -0.302 0.000 0.989 113 N HN 0.366 nan 8.380 nan 0.000 0.426 114 I N 1.659 122.008 120.570 -0.368 0.000 2.315 114 I HA -0.169 4.974 4.170 1.620 0.000 0.248 114 I C 2.472 178.493 176.117 -0.160 0.000 1.117 114 I CA 0.808 61.958 61.300 -0.250 0.000 1.404 114 I CB -1.225 36.649 38.000 -0.211 0.000 1.071 114 I HN 0.085 nan 8.210 nan 0.000 0.419 115 V N -0.792 119.029 119.914 -0.156 0.000 2.871 115 V HA 0.373 5.466 4.120 1.620 0.000 0.256 115 V C 1.145 177.187 176.094 -0.088 0.000 1.082 115 V CA 0.497 62.749 62.300 -0.080 0.000 1.105 115 V CB -1.212 30.595 31.823 -0.026 0.000 0.713 115 V HN 0.521 nan 8.190 nan 0.000 0.473 116 G N 0.528 109.236 108.800 -0.154 0.000 2.795 116 G HA2 -0.141 4.791 3.960 1.620 0.000 0.664 116 G HA3 -0.141 4.791 3.960 1.620 0.000 0.664 116 G C -1.276 173.569 174.900 -0.092 0.000 1.381 116 G CA -0.173 44.858 45.100 -0.116 0.000 0.853 116 G HN 0.326 nan 8.290 nan 0.000 0.545 117 P HA -0.061 nan 4.420 nan 0.000 0.220 117 P C 1.035 178.325 177.300 -0.016 0.000 1.144 117 P CA 1.629 64.720 63.100 -0.015 0.000 0.800 117 P CB 0.171 31.874 31.700 0.005 0.000 0.772 118 E N -0.768 119.420 120.200 -0.020 0.000 2.476 118 E HA 0.162 5.484 4.350 1.620 0.000 0.199 118 E C 1.316 177.908 176.600 -0.013 0.000 1.021 118 E CA 0.042 56.433 56.400 -0.016 0.000 0.907 118 E CB 0.178 29.872 29.700 -0.010 0.000 0.974 118 E HN 0.174 nan 8.360 nan 0.000 0.489 119 G N 0.891 109.685 108.800 -0.011 0.000 2.580 119 G HA2 0.390 5.322 3.960 1.620 0.000 0.278 119 G HA3 0.390 5.322 3.960 1.620 0.000 0.278 119 G C 0.036 174.949 174.900 0.022 0.000 1.212 119 G CA -0.384 44.727 45.100 0.019 0.000 0.939 119 G HN -0.121 nan 8.290 nan 0.000 0.513 120 R N -1.243 119.314 120.500 0.096 0.000 2.725 120 R HA 0.561 5.874 4.340 1.620 0.000 0.277 120 R C -1.443 175.015 176.300 0.263 0.000 0.987 120 R CA -0.733 55.446 56.100 0.131 0.000 0.901 120 R CB 2.024 32.329 30.300 0.009 0.000 1.207 120 R HN 0.319 nan 8.270 nan 0.000 0.463 121 V N 2.188 122.223 119.914 0.202 0.000 2.531 121 V HA 0.435 5.527 4.120 1.620 0.000 0.301 121 V C -0.383 175.835 176.094 0.208 0.000 1.034 121 V CA -0.879 61.538 62.300 0.194 0.000 0.865 121 V CB 2.272 34.160 31.823 0.108 0.000 0.995 121 V HN 0.408 nan 8.190 nan 0.000 0.424 122 V N 3.584 123.634 119.914 0.226 0.000 2.357 122 V HA 0.510 5.603 4.120 1.620 0.000 0.284 122 V C 0.105 176.295 176.094 0.159 0.000 1.018 122 V CA -0.229 62.178 62.300 0.179 0.000 0.841 122 V CB 1.766 33.728 31.823 0.232 0.000 0.991 122 V HN 0.895 nan 8.190 nan 0.000 0.437 123 S N 4.359 120.120 115.700 0.101 0.000 2.449 123 S HA 0.674 6.116 4.470 1.620 0.000 0.310 123 S C -0.838 173.807 174.600 0.074 0.000 1.096 123 S CA -0.469 57.808 58.200 0.129 0.000 1.095 123 S CB 0.787 64.047 63.200 0.101 0.000 1.007 123 S HN 0.558 nan 8.310 nan 0.000 0.474 124 Y N 1.633 121.926 120.300 -0.011 0.000 2.320 124 Y HA 0.568 6.091 4.550 1.622 0.000 0.324 124 Y C 0.600 176.484 175.900 -0.026 0.000 1.190 124 Y CA -0.375 57.708 58.100 -0.028 0.000 1.215 124 Y CB 1.043 39.471 38.460 -0.052 0.000 1.221 124 Y HN 0.538 nan 8.280 nan 0.000 0.486 125 E N 2.260 122.520 120.200 0.101 0.000 2.343 125 E HA 0.219 5.541 4.350 1.620 0.000 0.286 125 E C -0.519 176.112 176.600 0.052 0.000 0.915 125 E CA -0.421 56.024 56.400 0.076 0.000 0.784 125 E CB 0.796 30.548 29.700 0.087 0.000 1.251 125 E HN 0.593 nan 8.360 nan 0.000 0.407 126 I N 0.454 121.052 120.570 0.047 0.000 3.603 126 I HA 0.420 5.562 4.170 1.620 0.000 0.297 126 I C 0.863 176.995 176.117 0.025 0.000 1.269 126 I CA -0.120 61.194 61.300 0.024 0.000 1.361 126 I CB 0.276 38.279 38.000 0.005 0.000 1.063 126 I HN 0.095 nan 8.210 nan 0.000 0.448 127 R N 2.237 122.771 120.500 0.057 0.000 2.246 127 R HA 0.187 5.499 4.340 1.620 0.000 0.332 127 R C 1.001 177.284 176.300 -0.028 0.000 0.974 127 R CA -0.234 55.862 56.100 -0.008 0.000 0.837 127 R CB 0.737 31.043 30.300 0.011 0.000 1.145 127 R HN 0.213 nan 8.270 nan 0.000 0.467 128 E N 2.371 122.532 120.200 -0.064 0.000 2.110 128 E HA -0.221 5.101 4.350 1.620 0.000 0.193 128 E C 0.448 177.022 176.600 -0.044 0.000 0.988 128 E CA 1.759 58.133 56.400 -0.043 0.000 0.804 128 E CB 0.334 30.005 29.700 -0.047 0.000 0.745 128 E HN 0.774 nan 8.360 nan 0.000 0.458 129 D N -0.001 120.323 120.400 -0.127 0.000 2.144 129 D HA -0.207 5.406 4.640 1.620 0.000 0.200 129 D C 1.847 178.146 176.300 -0.002 0.000 0.978 129 D CA 1.089 55.017 54.000 -0.119 0.000 0.833 129 D CB -1.070 39.594 40.800 -0.226 0.000 0.961 129 D HN 0.352 nan 8.370 nan 0.000 0.470 130 F N 1.449 121.407 119.950 0.014 0.000 2.113 130 F HA -0.039 5.457 4.527 1.615 0.000 0.297 130 F C 2.922 178.745 175.800 0.037 0.000 1.103 130 F CA 0.626 58.638 58.000 0.019 0.000 1.248 130 F CB -0.187 38.821 39.000 0.013 0.000 0.999 130 F HN 0.019 nan 8.300 nan 0.000 0.475 131 A N 0.675 123.626 122.820 0.218 0.000 1.883 131 A HA -0.234 5.058 4.320 1.620 0.000 0.217 131 A C 2.154 179.839 177.584 0.169 0.000 1.186 131 A CA 1.807 53.932 52.037 0.148 0.000 0.624 131 A CB -0.657 18.382 19.000 0.066 0.000 0.822 131 A HN 0.289 nan 8.150 nan 0.000 0.444 132 K N -0.946 119.536 120.400 0.135 0.000 2.032 132 K HA -0.161 5.132 4.320 1.620 0.000 0.209 132 K C 1.991 178.699 176.600 0.180 0.000 1.048 132 K CA 1.507 57.888 56.287 0.156 0.000 0.927 132 K CB -0.515 32.040 32.500 0.092 0.000 0.712 132 K HN 0.431 nan 8.250 nan 0.000 0.441 133 L N 1.205 122.521 121.223 0.155 0.000 2.017 133 L HA -0.139 5.173 4.340 1.620 0.000 0.208 133 L C 2.300 179.239 176.870 0.116 0.000 1.073 133 L CA 1.911 56.825 54.840 0.124 0.000 0.745 133 L CB -0.657 41.498 42.059 0.158 0.000 0.894 133 L HN 0.132 nan 8.230 nan 0.000 0.432 134 A N -0.817 122.097 122.820 0.156 0.000 1.877 134 A HA -0.286 5.006 4.320 1.620 0.000 0.216 134 A C 2.326 180.028 177.584 0.196 0.000 1.186 134 A CA 1.765 53.890 52.037 0.145 0.000 0.620 134 A CB -1.570 17.520 19.000 0.151 0.000 0.822 134 A HN 0.804 nan 8.150 nan 0.000 0.443 135 W N 0.648 121.975 121.300 0.045 0.000 2.374 135 W HA -0.192 5.499 4.660 1.718 0.000 0.288 135 W C 1.834 178.382 176.519 0.049 0.000 1.218 135 W CA 1.877 59.248 57.345 0.043 0.000 1.245 135 W CB -0.068 29.411 29.460 0.031 0.000 1.126 135 W HN 0.561 nan 8.180 nan 0.000 0.545 136 E N 0.430 120.654 120.200 0.039 0.000 2.058 136 E HA -0.258 5.064 4.350 1.620 0.000 0.194 136 E C 1.903 178.450 176.600 -0.088 0.000 0.997 136 E CA 1.900 58.262 56.400 -0.063 0.000 0.801 136 E CB -0.321 29.369 29.700 -0.018 0.000 0.746 136 E HN 0.127 nan 8.360 nan 0.000 0.450 137 N N 0.357 119.035 118.700 -0.037 0.000 2.188 137 N HA -0.154 5.558 4.740 1.620 0.000 0.184 137 N C 2.114 177.669 175.510 0.075 0.000 1.018 137 N CA 1.415 54.503 53.050 0.064 0.000 0.858 137 N CB -0.310 38.214 38.487 0.062 0.000 0.989 137 N HN 0.411 nan 8.380 nan 0.000 0.426 138 I N -0.402 120.118 120.570 -0.084 0.000 2.353 138 I HA -0.110 5.032 4.170 1.620 0.000 0.248 138 I C 1.860 177.767 176.117 -0.351 0.000 1.119 138 I CA 1.319 62.520 61.300 -0.164 0.000 1.417 138 I CB -0.075 37.879 38.000 -0.077 0.000 1.078 138 I HN -0.140 nan 8.210 nan 0.000 0.421 139 K N 0.164 120.251 120.400 -0.521 0.000 2.057 139 K HA -0.211 5.081 4.320 1.620 0.000 0.207 139 K C 1.865 178.318 176.600 -0.245 0.000 1.049 139 K CA 2.081 58.092 56.287 -0.461 0.000 0.931 139 K CB -0.506 31.689 32.500 -0.507 0.000 0.714 139 K HN 0.557 nan 8.250 nan 0.000 0.440 140 W N 1.498 122.596 121.300 -0.336 0.000 2.335 140 W HA -0.206 4.382 4.660 -0.119 0.000 0.311 140 W C 2.029 178.315 176.519 -0.388 0.000 1.213 140 W CA 2.157 59.352 57.345 -0.249 0.000 1.274 140 W CB -0.325 29.043 29.460 -0.153 0.000 1.148 140 W HN 0.045 nan 8.180 nan 0.000 0.498 141 A N -0.234 122.230 122.820 -0.594 0.000 2.119 141 A HA 0.308 5.601 4.320 1.620 0.000 0.216 141 A C 1.788 178.531 177.584 -1.402 0.000 1.152 141 A CA 1.406 52.562 52.037 -1.467 0.000 0.708 141 A CB -1.055 17.248 19.000 -1.162 0.000 0.805 141 A HN 1.036 nan 8.150 nan 0.000 0.460 142 G N -2.287 106.010 108.800 -0.838 0.000 2.130 142 G HA2 -0.238 4.694 3.960 1.620 0.000 0.216 142 G HA3 -0.238 4.694 3.960 1.620 0.000 0.216 142 G C 0.299 174.937 174.900 -0.438 0.000 0.999 142 G CA 0.192 44.928 45.100 -0.608 0.000 0.686 142 G HN 0.511 nan 8.290 nan 0.000 0.515 143 F N 0.075 119.879 119.950 -0.243 0.000 2.653 143 F HA 0.203 5.728 4.527 1.662 0.000 0.304 143 F C 1.947 177.680 175.800 -0.112 0.000 1.092 143 F CA -0.155 57.752 58.000 -0.155 0.000 1.279 143 F CB 0.347 39.265 39.000 -0.136 0.000 1.044 143 F HN 0.170 nan 8.300 nan 0.000 0.564 144 D N 2.122 122.494 120.400 -0.047 0.000 3.000 144 D HA -0.345 5.267 4.640 1.620 0.000 0.196 144 D C 1.798 178.173 176.300 0.125 0.000 1.110 144 D CA 2.568 56.545 54.000 -0.039 0.000 0.873 144 D CB -0.064 40.685 40.800 -0.085 0.000 0.948 144 D HN 0.415 nan 8.370 nan 0.000 0.496 145 D N -0.847 119.614 120.400 0.100 0.000 2.178 145 D HA -0.185 5.427 4.640 1.620 0.000 0.202 145 D C 1.854 178.208 176.300 0.091 0.000 0.974 145 D CA 1.558 55.613 54.000 0.091 0.000 0.841 145 D CB -0.538 40.303 40.800 0.068 0.000 0.953 145 D HN 0.608 nan 8.370 nan 0.000 0.478 146 R N -0.221 120.341 120.500 0.103 0.000 2.487 146 R HA 0.343 5.655 4.340 1.620 0.000 0.272 146 R C -0.344 176.013 176.300 0.096 0.000 0.928 146 R CA -0.256 55.882 56.100 0.063 0.000 1.077 146 R CB 0.559 30.858 30.300 -0.001 0.000 1.265 146 R HN -0.006 nan 8.270 nan 0.000 0.537 147 V N 1.187 121.202 119.914 0.167 0.000 2.628 147 V HA 0.451 5.543 4.120 1.620 0.000 0.306 147 V C -0.503 175.758 176.094 0.277 0.000 1.045 147 V CA -0.522 61.907 62.300 0.215 0.000 0.905 147 V CB 1.983 33.951 31.823 0.242 0.000 0.997 147 V HN 0.142 nan 8.190 nan 0.000 0.436 148 T N 5.142 119.803 114.554 0.179 0.000 2.881 148 T HA 0.623 5.946 4.350 1.620 0.000 0.290 148 T C -0.680 174.022 174.700 0.004 0.000 1.000 148 T CA -0.182 61.950 62.100 0.053 0.000 0.978 148 T CB 0.978 69.849 68.868 0.005 0.000 0.997 148 T HN 0.406 nan 8.240 nan 0.000 0.443 149 I N 3.703 124.207 120.570 -0.110 0.000 2.330 149 I HA 0.396 5.538 4.170 1.620 0.000 0.289 149 I C 0.225 176.216 176.117 -0.210 0.000 1.001 149 I CA -0.718 60.522 61.300 -0.101 0.000 1.193 149 I CB 1.288 39.284 38.000 -0.007 0.000 1.345 149 I HN 0.251 nan 8.210 nan 0.000 0.461 150 K N 5.749 125.994 120.400 -0.258 0.000 2.183 150 K HA 0.382 5.675 4.320 1.620 0.000 0.274 150 K C -0.567 175.902 176.600 -0.219 0.000 1.009 150 K CA -0.812 55.275 56.287 -0.334 0.000 0.888 150 K CB 1.932 34.031 32.500 -0.669 0.000 1.078 150 K HN 0.390 nan 8.250 nan 0.000 0.459 151 L N 4.536 125.665 121.223 -0.157 0.000 2.387 151 L HA 0.189 5.501 4.340 1.620 0.000 0.267 151 L C -0.714 176.121 176.870 -0.058 0.000 1.197 151 L CA 0.622 55.413 54.840 -0.082 0.000 1.070 151 L CB -0.417 41.600 42.059 -0.070 0.000 1.349 151 L HN 0.452 nan 8.230 nan 0.000 0.422 152 K N 1.551 121.939 120.400 -0.020 0.000 2.542 152 K HA 0.213 5.505 4.320 1.620 0.000 0.259 152 K C -1.403 175.279 176.600 0.136 0.000 0.932 152 K CA -0.798 55.523 56.287 0.056 0.000 0.820 152 K CB 1.512 34.047 32.500 0.057 0.000 1.345 152 K HN 0.145 nan 8.250 nan 0.000 0.432 153 D N 4.042 124.482 120.400 0.066 0.000 2.358 153 D HA 0.011 5.623 4.640 1.620 0.000 0.258 153 D C 0.903 177.183 176.300 -0.033 0.000 1.223 153 D CA 0.184 54.168 54.000 -0.027 0.000 0.886 153 D CB 0.823 41.614 40.800 -0.015 0.000 1.120 153 D HN 0.599 nan 8.370 nan 0.000 0.482 154 I N 4.299 124.759 120.570 -0.184 0.000 2.756 154 I HA -0.230 4.913 4.170 1.620 0.000 0.262 154 I C 1.181 177.238 176.117 -0.100 0.000 1.225 154 I CA 0.733 61.842 61.300 -0.320 0.000 1.472 154 I CB 0.027 37.745 38.000 -0.470 0.000 1.094 154 I HN 0.514 nan 8.210 nan 0.000 0.454 155 Y N 0.430 120.740 120.300 0.017 0.000 2.497 155 Y HA -0.162 5.362 4.550 1.623 0.000 0.292 155 Y C 2.187 178.170 175.900 0.138 0.000 1.137 155 Y CA 0.317 58.476 58.100 0.100 0.000 1.285 155 Y CB -0.187 38.318 38.460 0.075 0.000 0.991 155 Y HN 0.272 nan 8.280 nan 0.000 0.556 156 E N 0.108 120.399 120.200 0.151 0.000 2.285 156 E HA 0.161 5.483 4.350 1.620 0.000 0.194 156 E C 0.975 177.480 176.600 -0.158 0.000 0.997 156 E CA 0.479 56.919 56.400 0.067 0.000 0.845 156 E CB 0.226 29.954 29.700 0.047 0.000 0.782 156 E HN 0.467 nan 8.360 nan 0.000 0.491 157 G N 0.425 108.960 108.800 -0.442 0.000 2.351 157 G HA2 0.066 4.998 3.960 1.620 0.000 0.353 157 G HA3 0.066 4.998 3.960 1.620 0.000 0.353 157 G C -1.517 173.101 174.900 -0.471 0.000 1.358 157 G CA -1.075 43.464 45.100 -0.934 0.000 0.995 157 G HN 0.028 nan 8.290 nan 0.000 0.611 158 I N 0.972 121.328 120.570 -0.356 0.000 2.411 158 I HA 0.288 5.431 4.170 1.620 0.000 0.284 158 I C 1.000 177.110 176.117 -0.011 0.000 1.012 158 I CA -0.590 60.614 61.300 -0.159 0.000 1.119 158 I CB 1.761 39.681 38.000 -0.134 0.000 1.261 158 I HN 0.765 nan 8.210 nan 0.000 0.448 159 E N 3.261 123.523 120.200 0.105 0.000 2.285 159 E HA -0.062 5.260 4.350 1.620 0.000 0.194 159 E C -0.105 176.566 176.600 0.118 0.000 0.997 159 E CA 0.463 56.922 56.400 0.099 0.000 0.845 159 E CB 0.186 29.953 29.700 0.112 0.000 0.782 159 E HN 0.575 nan 8.360 nan 0.000 0.491 160 E N 1.596 121.887 120.200 0.152 0.000 2.374 160 E HA 0.087 5.410 4.350 1.620 0.000 0.260 160 E C 0.017 176.690 176.600 0.121 0.000 1.101 160 E CA 0.049 56.563 56.400 0.189 0.000 0.907 160 E CB 0.590 30.405 29.700 0.192 0.000 1.014 160 E HN 0.158 nan 8.360 nan 0.000 0.427 161 E N 0.273 120.584 120.200 0.186 0.000 2.429 161 E HA 0.393 5.715 4.350 1.620 0.000 0.276 161 E C -0.941 175.762 176.600 0.172 0.000 0.953 161 E CA -1.142 55.333 56.400 0.125 0.000 0.787 161 E CB 0.852 30.614 29.700 0.102 0.000 1.307 161 E HN 0.488 nan 8.360 nan 0.000 0.458 162 N N -0.644 118.118 118.700 0.104 0.000 2.714 162 N HA -0.205 5.507 4.740 1.620 0.000 0.252 162 N C -0.256 175.333 175.510 0.132 0.000 1.014 162 N CA 0.836 53.951 53.050 0.108 0.000 0.735 162 N CB -1.268 37.294 38.487 0.125 0.000 0.924 162 N HN 0.500 nan 8.380 nan 0.000 0.540 163 V N -2.167 117.737 119.914 -0.018 0.000 2.686 163 V HA 0.232 5.324 4.120 1.620 0.000 0.295 163 V C 1.075 177.100 176.094 -0.116 0.000 1.057 163 V CA -0.146 62.033 62.300 -0.202 0.000 1.012 163 V CB 1.625 33.143 31.823 -0.509 0.000 1.006 163 V HN 0.131 nan 8.190 nan 0.000 0.477 164 D N 1.885 122.209 120.400 -0.126 0.000 2.137 164 D HA 0.049 5.661 4.640 1.620 0.000 0.202 164 D C 0.165 176.076 176.300 -0.649 0.000 0.970 164 D CA 1.543 55.355 54.000 -0.313 0.000 0.837 164 D CB 0.063 40.747 40.800 -0.193 0.000 0.981 164 D HN 0.776 nan 8.370 nan 0.000 0.475 165 H N -0.792 118.321 119.070 0.071 0.000 2.954 165 H HA 0.322 5.850 4.556 1.620 0.000 0.361 165 H C -0.955 174.379 175.328 0.010 0.000 1.122 165 H CA -0.510 55.600 56.048 0.103 0.000 1.217 165 H CB 1.924 31.753 29.762 0.112 0.000 1.776 165 H HN -0.275 nan 8.280 nan 0.000 0.533 166 V N 5.078 125.070 119.914 0.129 0.000 2.347 166 V HA 0.331 5.423 4.120 1.620 0.000 0.280 166 V C 0.264 176.279 176.094 -0.133 0.000 1.021 166 V CA -0.367 61.932 62.300 -0.002 0.000 0.847 166 V CB 0.912 32.762 31.823 0.045 0.000 0.990 166 V HN 0.498 nan 8.190 nan 0.000 0.444 167 I N 6.691 127.183 120.570 -0.129 0.000 2.410 167 I HA 0.490 5.632 4.170 1.620 0.000 0.286 167 I C -0.710 175.300 176.117 -0.178 0.000 1.009 167 I CA -0.295 60.894 61.300 -0.186 0.000 1.111 167 I CB 1.596 39.528 38.000 -0.113 0.000 1.262 167 I HN 0.355 nan 8.210 nan 0.000 0.443 168 L N 5.899 126.982 121.223 -0.234 0.000 2.346 168 L HA 0.519 5.831 4.340 1.620 0.000 0.276 168 L C -0.654 176.177 176.870 -0.066 0.000 1.006 168 L CA -0.619 54.134 54.840 -0.145 0.000 0.817 168 L CB 1.781 43.742 42.059 -0.164 0.000 1.272 168 L HN 0.586 nan 8.230 nan 0.000 0.421 169 D N 2.344 122.731 120.400 -0.022 0.000 2.957 169 D HA 0.368 5.980 4.640 1.620 0.000 0.352 169 D C -0.710 175.636 176.300 0.076 0.000 1.352 169 D CA -0.326 53.712 54.000 0.063 0.000 0.831 169 D CB 0.275 41.037 40.800 -0.062 0.000 1.147 169 D HN 0.200 nan 8.370 nan 0.000 0.467 170 L N -4.019 117.251 121.223 0.078 0.000 2.286 170 L HA 0.741 6.053 4.340 1.620 0.000 0.265 170 L C -1.820 175.130 176.870 0.134 0.000 1.012 170 L CA -2.301 52.595 54.840 0.093 0.000 0.818 170 L CB -0.112 41.989 42.059 0.071 0.000 1.337 170 L HN -0.388 nan 8.230 nan 0.000 0.438 171 P HA -0.049 nan 4.420 nan 0.000 0.218 171 P C -0.196 177.181 177.300 0.129 0.000 1.149 171 P CA 1.316 64.497 63.100 0.135 0.000 0.817 171 P CB 0.180 31.963 31.700 0.138 0.000 0.785 172 Q N -0.872 119.041 119.800 0.187 0.000 3.122 172 Q HA 0.165 5.478 4.340 1.620 0.000 0.282 172 Q C -1.882 174.180 176.000 0.104 0.000 0.947 172 Q CA -1.552 54.298 55.803 0.079 0.000 0.812 172 Q CB 1.211 29.903 28.738 -0.077 0.000 1.333 172 Q HN 0.206 nan 8.270 nan 0.000 0.430 173 P HA -0.248 nan 4.420 nan 0.000 0.219 173 P C 1.010 178.405 177.300 0.159 0.000 1.146 173 P CA 1.270 64.486 63.100 0.194 0.000 0.808 173 P CB 0.357 32.171 31.700 0.190 0.000 0.779 174 E N 1.452 121.671 120.200 0.032 0.000 2.209 174 E HA -0.201 5.121 4.350 1.620 0.000 0.196 174 E C 1.597 178.114 176.600 -0.137 0.000 0.993 174 E CA 1.089 57.446 56.400 -0.072 0.000 0.819 174 E CB -0.981 28.674 29.700 -0.074 0.000 0.745 174 E HN 0.309 nan 8.360 nan 0.000 0.477 175 R N 0.570 120.973 120.500 -0.162 0.000 2.328 175 R HA 0.122 5.434 4.340 1.620 0.000 0.200 175 R C 1.199 177.460 176.300 -0.064 0.000 0.983 175 R CA 0.286 56.237 56.100 -0.247 0.000 1.062 175 R CB 0.317 30.237 30.300 -0.632 0.000 0.956 175 R HN 0.058 nan 8.270 nan 0.000 0.479 176 V N -1.106 118.831 119.914 0.039 0.000 3.556 176 V HA 0.003 5.095 4.120 1.620 0.000 0.287 176 V C 1.742 177.835 176.094 -0.002 0.000 1.422 176 V CA 0.250 62.638 62.300 0.146 0.000 1.038 176 V CB 1.023 33.014 31.823 0.279 0.000 0.850 176 V HN 0.013 nan 8.190 nan 0.000 0.437 177 V N 0.660 120.414 119.914 -0.266 0.000 2.261 177 V HA -0.279 4.813 4.120 1.620 0.000 0.246 177 V C 2.468 178.188 176.094 -0.624 0.000 1.047 177 V CA 2.679 64.626 62.300 -0.589 0.000 1.015 177 V CB -0.330 30.992 31.823 -0.835 0.000 0.642 177 V HN 0.684 nan 8.190 nan 0.000 0.446 178 E N -0.687 119.008 120.200 -0.841 0.000 2.070 178 E HA -0.294 5.029 4.350 1.620 0.000 0.197 178 E C 2.248 178.662 176.600 -0.310 0.000 1.004 178 E CA 1.764 57.716 56.400 -0.746 0.000 0.805 178 E CB -0.125 29.256 29.700 -0.530 0.000 0.744 178 E HN 0.703 nan 8.360 nan 0.000 0.451 179 H N -0.422 118.564 119.070 -0.140 0.000 2.353 179 H HA -0.064 5.465 4.556 1.621 0.000 0.300 179 H C 1.958 177.275 175.328 -0.017 0.000 1.090 179 H CA 1.415 57.431 56.048 -0.053 0.000 1.327 179 H CB -0.496 29.245 29.762 -0.035 0.000 1.383 179 H HN 0.331 nan 8.280 nan 0.000 0.508 180 A N 0.975 123.880 122.820 0.141 0.000 1.968 180 A HA 0.053 5.345 4.320 1.620 0.000 0.217 180 A C 2.673 180.355 177.584 0.165 0.000 1.169 180 A CA 1.280 53.438 52.037 0.200 0.000 0.638 180 A CB -0.674 18.567 19.000 0.401 0.000 0.812 180 A HN 0.411 nan 8.150 nan 0.000 0.446 181 A N -0.265 122.606 122.820 0.085 0.000 1.940 181 A HA -0.034 5.258 4.320 1.620 0.000 0.219 181 A C 2.339 179.932 177.584 0.014 0.000 1.176 181 A CA 2.763 54.768 52.037 -0.052 0.000 0.631 181 A CB -0.770 18.150 19.000 -0.133 0.000 0.814 181 A HN 0.677 nan 8.150 nan 0.000 0.446 182 K N -0.910 119.521 120.400 0.050 0.000 2.186 182 K HA 0.452 5.744 4.320 1.620 0.000 0.202 182 K C 2.239 178.869 176.600 0.050 0.000 1.052 182 K CA 1.467 57.792 56.287 0.065 0.000 0.965 182 K CB -1.023 31.527 32.500 0.085 0.000 0.746 182 K HN 0.822 nan 8.250 nan 0.000 0.457 183 A N 0.260 123.111 122.820 0.052 0.000 1.975 183 A HA 0.339 5.631 4.320 1.620 0.000 0.215 183 A C 1.176 178.769 177.584 0.016 0.000 1.170 183 A CA 0.122 52.179 52.037 0.033 0.000 0.656 183 A CB -0.077 18.934 19.000 0.019 0.000 0.821 183 A HN 0.409 nan 8.150 nan 0.000 0.449 184 L N 1.152 122.391 121.223 0.026 0.000 2.380 184 L HA 0.150 5.462 4.340 1.620 0.000 0.273 184 L C 0.190 177.056 176.870 -0.006 0.000 1.138 184 L CA -0.534 54.313 54.840 0.012 0.000 0.832 184 L CB 0.828 42.921 42.059 0.056 0.000 1.124 184 L HN 0.224 nan 8.230 nan 0.000 0.454 185 K N 3.643 124.036 120.400 -0.011 0.000 2.494 185 K HA 0.045 5.337 4.320 1.620 0.000 0.273 185 K C -2.174 174.407 176.600 -0.033 0.000 0.970 185 K CA -1.274 55.007 56.287 -0.011 0.000 0.963 185 K CB -0.190 32.307 32.500 -0.006 0.000 0.913 185 K HN 0.326 nan 8.250 nan 0.000 0.502 186 P HA -0.094 nan 4.420 nan 0.000 0.263 186 P C 0.575 177.846 177.300 -0.048 0.000 1.195 186 P CA 0.770 63.838 63.100 -0.054 0.000 0.762 186 P CB 0.462 32.136 31.700 -0.044 0.000 0.799 187 G N 2.060 110.815 108.800 -0.076 0.000 2.194 187 G HA2 -0.155 4.778 3.960 1.620 0.000 0.236 187 G HA3 -0.155 4.778 3.960 1.620 0.000 0.236 187 G C 0.525 175.360 174.900 -0.108 0.000 0.987 187 G CA -0.158 44.893 45.100 -0.083 0.000 0.635 187 G HN 0.875 nan 8.290 nan 0.000 0.520 188 G N -0.685 108.068 108.800 -0.078 0.000 2.616 188 G HA2 0.558 5.490 3.960 1.620 0.000 0.268 188 G HA3 0.558 5.490 3.960 1.620 0.000 0.268 188 G C -0.588 174.322 174.900 0.017 0.000 1.213 188 G CA -0.614 44.465 45.100 -0.035 0.000 0.926 188 G HN 0.301 nan 8.290 nan 0.000 0.523 189 F N -0.731 119.353 119.950 0.222 0.000 2.482 189 F HA 0.407 5.906 4.527 1.621 0.000 0.331 189 F C -0.193 175.822 175.800 0.359 0.000 1.115 189 F CA -0.618 57.618 58.000 0.393 0.000 0.955 189 F CB 2.105 41.425 39.000 0.533 0.000 1.136 189 F HN 0.390 nan 8.300 nan 0.000 0.452 190 F N 4.617 124.780 119.950 0.355 0.000 2.424 190 F HA 0.636 6.136 4.527 1.623 0.000 0.356 190 F C -0.956 174.901 175.800 0.095 0.000 1.110 190 F CA -0.565 57.523 58.000 0.146 0.000 1.161 190 F CB 0.530 39.462 39.000 -0.113 0.000 1.115 190 F HN 0.095 nan 8.300 nan 0.000 0.507 191 V N 5.944 125.569 119.914 -0.482 0.000 2.483 191 V HA 0.771 5.864 4.120 1.620 0.000 0.297 191 V C -0.532 175.175 176.094 -0.645 0.000 1.027 191 V CA -0.715 61.274 62.300 -0.518 0.000 0.855 191 V CB 1.248 32.809 31.823 -0.438 0.000 0.995 191 V HN 0.990 nan 8.190 nan 0.000 0.424 192 A N 4.263 126.795 122.820 -0.479 0.000 2.356 192 A HA 0.771 6.063 4.320 1.620 0.000 0.310 192 A C -1.518 176.006 177.584 -0.099 0.000 1.075 192 A CA -0.561 51.309 52.037 -0.279 0.000 0.746 192 A CB 1.157 20.058 19.000 -0.163 0.000 1.221 192 A HN 0.967 nan 8.150 nan 0.000 0.443 193 Y N 2.771 122.973 120.300 -0.163 0.000 2.385 193 Y HA 0.553 6.077 4.550 1.625 0.000 0.341 193 Y C 0.101 175.984 175.900 -0.028 0.000 0.965 193 Y CA -0.123 57.918 58.100 -0.099 0.000 1.180 193 Y CB 1.264 39.646 38.460 -0.130 0.000 1.139 193 Y HN 0.674 nan 8.280 nan 0.000 0.502 194 T N 5.021 119.379 114.554 -0.327 0.000 2.840 194 T HA 0.367 5.690 4.350 1.620 0.000 0.287 194 T C -2.553 172.008 174.700 -0.233 0.000 0.991 194 T CA -2.299 59.686 62.100 -0.191 0.000 0.964 194 T CB 2.032 70.892 68.868 -0.014 0.000 0.954 194 T HN 0.338 nan 8.240 nan 0.000 0.438 195 P HA 0.046 nan 4.420 nan 0.000 0.216 195 P C 0.164 177.593 177.300 0.215 0.000 1.153 195 P CA 0.388 63.470 63.100 -0.030 0.000 0.848 195 P CB 0.021 31.734 31.700 0.022 0.000 0.787 196 C N -0.781 118.611 119.300 0.153 0.000 2.351 196 C HA 0.299 5.731 4.460 1.620 0.000 0.359 196 C C 2.136 177.194 174.990 0.112 0.000 1.193 196 C CA -0.158 58.949 59.018 0.147 0.000 2.270 196 C CB 0.815 28.593 27.740 0.064 0.000 2.369 196 C HN 0.224 nan 8.230 nan 0.000 0.553 197 S N 1.190 116.903 115.700 0.022 0.000 2.481 197 S HA -0.127 5.315 4.470 1.620 0.000 0.231 197 S C 1.007 175.539 174.600 -0.113 0.000 0.996 197 S CA 1.157 59.247 58.200 -0.184 0.000 0.942 197 S CB -0.657 62.419 63.200 -0.206 0.000 0.768 197 S HN 0.826 nan 8.310 nan 0.000 0.520 198 N N 2.413 121.086 118.700 -0.045 0.000 2.080 198 N HA -0.075 5.637 4.740 1.620 0.000 0.189 198 N C 1.893 177.390 175.510 -0.023 0.000 1.036 198 N CA 1.505 54.537 53.050 -0.029 0.000 0.846 198 N CB -0.485 37.996 38.487 -0.009 0.000 1.015 198 N HN 0.484 nan 8.380 nan 0.000 0.423 199 Q N 0.173 119.969 119.800 -0.007 0.000 2.133 199 Q HA -0.150 5.162 4.340 1.620 0.000 0.208 199 Q C 1.957 177.955 176.000 -0.004 0.000 0.991 199 Q CA 1.500 57.306 55.803 0.005 0.000 0.867 199 Q CB -0.213 28.540 28.738 0.024 0.000 0.911 199 Q HN 0.228 nan 8.270 nan 0.000 0.417 200 V N 0.408 120.298 119.914 -0.041 0.000 2.358 200 V HA -0.286 4.807 4.120 1.620 0.000 0.246 200 V C 2.151 178.229 176.094 -0.025 0.000 1.047 200 V CA 1.726 63.992 62.300 -0.058 0.000 1.035 200 V CB -0.475 31.228 31.823 -0.200 0.000 0.658 200 V HN 0.382 nan 8.190 nan 0.000 0.452 201 M N -0.664 118.906 119.600 -0.050 0.000 2.065 201 M HA -0.199 5.253 4.480 1.620 0.000 0.259 201 M C 2.489 178.806 176.300 0.029 0.000 1.071 201 M CA 2.080 57.368 55.300 -0.020 0.000 1.109 201 M CB -0.487 32.089 32.600 -0.040 0.000 1.313 201 M HN 0.138 nan 8.290 nan 0.000 0.408 202 R N -0.138 120.367 120.500 0.009 0.000 2.083 202 R HA -0.188 5.125 4.340 1.620 0.000 0.237 202 R C 2.180 178.486 176.300 0.011 0.000 1.137 202 R CA 1.531 57.635 56.100 0.007 0.000 0.951 202 R CB -0.849 29.448 30.300 -0.005 0.000 0.851 202 R HN 0.280 nan 8.270 nan 0.000 0.434 203 L N 0.080 121.316 121.223 0.022 0.000 2.083 203 L HA -0.189 5.124 4.340 1.620 0.000 0.209 203 L C 2.162 179.039 176.870 0.012 0.000 1.083 203 L CA 1.986 56.837 54.840 0.018 0.000 0.752 203 L CB -0.573 41.522 42.059 0.060 0.000 0.899 203 L HN 0.179 nan 8.230 nan 0.000 0.433 204 H N -0.833 118.216 119.070 -0.036 0.000 2.423 204 H HA -0.143 5.385 4.556 1.620 0.000 0.297 204 H C 2.216 177.529 175.328 -0.025 0.000 1.075 204 H CA 1.784 57.813 56.048 -0.032 0.000 1.342 204 H CB 0.174 29.919 29.762 -0.027 0.000 1.395 204 H HN 0.573 nan 8.280 nan 0.000 0.530 205 E N 0.115 120.343 120.200 0.046 0.000 2.051 205 E HA -0.244 5.078 4.350 1.620 0.000 0.192 205 E C 2.025 178.603 176.600 -0.037 0.000 0.991 205 E CA 1.304 57.706 56.400 0.003 0.000 0.799 205 E CB 0.037 29.749 29.700 0.020 0.000 0.748 205 E HN 0.201 nan 8.360 nan 0.000 0.449 206 K N 0.462 120.838 120.400 -0.039 0.000 2.057 206 K HA -0.100 5.192 4.320 1.620 0.000 0.207 206 K C 2.050 178.654 176.600 0.006 0.000 1.049 206 K CA 1.141 57.419 56.287 -0.016 0.000 0.931 206 K CB -0.245 32.203 32.500 -0.087 0.000 0.714 206 K HN 0.168 nan 8.250 nan 0.000 0.440 207 L N -0.181 120.958 121.223 -0.141 0.000 2.156 207 L HA -0.080 5.232 4.340 1.620 0.000 0.208 207 L C 2.499 179.322 176.870 -0.078 0.000 1.095 207 L CA 0.972 55.712 54.840 -0.167 0.000 0.770 207 L CB -0.281 41.583 42.059 -0.325 0.000 0.914 207 L HN 0.145 nan 8.230 nan 0.000 0.439 208 R N 0.105 120.496 120.500 -0.182 0.000 2.080 208 R HA -0.246 5.066 4.340 1.620 0.000 0.236 208 R C 2.251 178.532 176.300 -0.032 0.000 1.137 208 R CA 2.006 58.027 56.100 -0.131 0.000 0.943 208 R CB -0.348 29.869 30.300 -0.137 0.000 0.846 208 R HN 0.399 nan 8.270 nan 0.000 0.431 209 E N -0.078 120.111 120.200 -0.018 0.000 2.160 209 E HA -0.185 5.138 4.350 1.620 0.000 0.195 209 E C 0.302 176.804 176.600 -0.163 0.000 0.991 209 E CA 1.030 57.386 56.400 -0.073 0.000 0.810 209 E CB 0.059 29.721 29.700 -0.063 0.000 0.742 209 E HN 0.243 nan 8.360 nan 0.000 0.466 210 F N 0.315 120.247 119.950 -0.030 0.000 2.898 210 F HA 0.238 5.738 4.527 1.622 0.000 0.290 210 F C 1.885 177.812 175.800 0.211 0.000 1.195 210 F CA 0.422 58.461 58.000 0.064 0.000 1.387 210 F CB 0.130 39.126 39.000 -0.007 0.000 0.976 210 F HN -0.000 nan 8.300 nan 0.000 0.510 211 K N -0.176 120.342 120.400 0.197 0.000 2.059 211 K HA -0.211 5.081 4.320 1.620 0.000 0.212 211 K C 1.419 178.111 176.600 0.154 0.000 1.050 211 K CA 2.290 58.665 56.287 0.145 0.000 0.927 211 K CB -0.945 31.589 32.500 0.055 0.000 0.714 211 K HN 0.324 nan 8.250 nan 0.000 0.447 212 D N -1.627 118.854 120.400 0.136 0.000 2.363 212 D HA 0.014 5.626 4.640 1.620 0.000 0.226 212 D C 0.766 176.969 176.300 -0.161 0.000 1.020 212 D CA 0.572 54.560 54.000 -0.020 0.000 0.892 212 D CB 0.057 40.792 40.800 -0.107 0.000 0.900 212 D HN 0.736 nan 8.370 nan 0.000 0.531 213 Y N -1.272 119.014 120.300 -0.023 0.000 2.462 213 Y HA 0.203 5.725 4.550 1.620 0.000 0.253 213 Y C 0.437 176.015 175.900 -0.537 0.000 1.095 213 Y CA -0.162 57.800 58.100 -0.229 0.000 1.283 213 Y CB 0.672 39.046 38.460 -0.143 0.000 1.138 213 Y HN -0.216 nan 8.280 nan 0.000 0.522 214 F N -0.617 119.413 119.950 0.132 0.000 2.599 214 F HA 0.445 5.944 4.527 1.620 0.000 0.311 214 F C -0.057 175.754 175.800 0.019 0.000 1.076 214 F CA -1.472 56.554 58.000 0.044 0.000 0.937 214 F CB 1.366 40.377 39.000 0.019 0.000 1.282 214 F HN -0.318 nan 8.300 nan 0.000 0.460 215 M N 1.512 121.235 119.600 0.206 0.000 2.113 215 M HA 0.271 5.723 4.480 1.620 0.000 0.288 215 M C 0.628 177.009 176.300 0.136 0.000 1.225 215 M CA -0.338 55.035 55.300 0.121 0.000 1.148 215 M CB 0.118 32.763 32.600 0.075 0.000 1.388 215 M HN 0.678 nan 8.290 nan 0.000 0.469 216 K N 2.179 122.638 120.400 0.099 0.000 2.466 216 K HA 0.154 5.446 4.320 1.620 0.000 0.278 216 K C -2.486 174.189 176.600 0.126 0.000 1.048 216 K CA -0.930 55.417 56.287 0.099 0.000 1.088 216 K CB -1.694 30.858 32.500 0.086 0.000 0.884 216 K HN 0.436 nan 8.250 nan 0.000 0.478 217 P HA 0.262 nan 4.420 nan 0.000 0.275 217 P C -0.742 176.679 177.300 0.202 0.000 1.228 217 P CA -0.335 62.865 63.100 0.166 0.000 0.786 217 P CB 0.768 32.536 31.700 0.113 0.000 0.927 218 R N -0.024 120.621 120.500 0.241 0.000 2.670 218 R HA 0.754 6.067 4.340 1.620 0.000 0.289 218 R C -1.184 175.289 176.300 0.289 0.000 0.965 218 R CA -0.661 55.567 56.100 0.214 0.000 0.899 218 R CB 1.167 31.552 30.300 0.141 0.000 1.173 218 R HN 0.248 nan 8.270 nan 0.000 0.456 219 T N 4.511 119.199 114.554 0.224 0.000 2.824 219 T HA 0.531 5.853 4.350 1.620 0.000 0.282 219 T C -0.169 174.684 174.700 0.255 0.000 0.993 219 T CA -0.710 61.533 62.100 0.237 0.000 0.967 219 T CB 0.963 69.908 68.868 0.128 0.000 0.960 219 T HN 0.662 nan 8.240 nan 0.000 0.441 220 I N 0.462 121.227 120.570 0.326 0.000 3.042 220 I HA 0.720 5.862 4.170 1.620 0.000 0.310 220 I C -1.005 175.276 176.117 0.272 0.000 1.117 220 I CA -0.961 60.520 61.300 0.302 0.000 1.003 220 I CB 2.596 40.810 38.000 0.357 0.000 1.228 220 I HN 0.532 nan 8.210 nan 0.000 0.443 221 N N 2.403 121.213 118.700 0.185 0.000 2.371 221 N HA 0.509 6.221 4.740 1.620 0.000 0.291 221 N C -2.070 173.445 175.510 0.008 0.000 1.053 221 N CA -0.547 52.530 53.050 0.045 0.000 0.870 221 N CB 3.064 41.578 38.487 0.045 0.000 1.503 221 N HN 0.636 nan 8.380 nan 0.000 0.485 222 V N 4.913 124.789 119.914 -0.064 0.000 2.448 222 V HA 0.604 5.697 4.120 1.620 0.000 0.295 222 V C -1.302 174.696 176.094 -0.159 0.000 1.025 222 V CA -0.347 61.902 62.300 -0.085 0.000 0.859 222 V CB 1.210 32.981 31.823 -0.086 0.000 0.988 222 V HN 0.535 nan 8.190 nan 0.000 0.431 223 L N 6.441 127.546 121.223 -0.197 0.000 2.346 223 L HA 0.709 6.021 4.340 1.620 0.000 0.274 223 L C -0.505 176.084 176.870 -0.469 0.000 1.007 223 L CA -0.334 54.287 54.840 -0.366 0.000 0.818 223 L CB 2.275 44.068 42.059 -0.443 0.000 1.284 223 L HN 0.486 nan 8.230 nan 0.000 0.424 224 V N 3.474 123.069 119.914 -0.531 0.000 2.409 224 V HA 0.416 5.509 4.120 1.620 0.000 0.290 224 V C -0.805 175.034 176.094 -0.425 0.000 1.017 224 V CA -0.527 61.538 62.300 -0.393 0.000 0.841 224 V CB 1.154 32.852 31.823 -0.208 0.000 1.003 224 V HN 0.399 nan 8.190 nan 0.000 0.426 225 F N 2.250 122.182 119.950 -0.029 0.000 2.405 225 F HA 0.440 5.940 4.527 1.622 0.000 0.355 225 F C 0.752 176.538 175.800 -0.023 0.000 1.121 225 F CA -0.581 57.404 58.000 -0.025 0.000 1.112 225 F CB 0.698 39.687 39.000 -0.018 0.000 1.126 225 F HN 0.443 nan 8.300 nan 0.000 0.481 226 D N 2.188 122.668 120.400 0.134 0.000 2.362 226 D HA 0.171 5.783 4.640 1.620 0.000 0.242 226 D C -0.372 175.979 176.300 0.084 0.000 1.132 226 D CA 0.049 54.095 54.000 0.078 0.000 0.907 226 D CB 0.611 41.434 40.800 0.038 0.000 1.195 226 D HN 0.344 nan 8.370 nan 0.000 0.429 227 Q N 1.334 121.163 119.800 0.049 0.000 2.333 227 Q HA 0.255 5.568 4.340 1.620 0.000 0.267 227 Q C -0.922 175.088 176.000 0.017 0.000 1.012 227 Q CA -0.464 55.357 55.803 0.030 0.000 0.824 227 Q CB 1.927 30.679 28.738 0.024 0.000 1.290 227 Q HN 0.475 nan 8.270 nan 0.000 0.449 228 E N 1.966 122.171 120.200 0.010 0.000 2.044 228 E HA 0.314 5.636 4.350 1.620 0.000 0.282 228 E C -1.014 175.586 176.600 0.001 0.000 1.031 228 E CA -0.309 56.094 56.400 0.004 0.000 0.824 228 E CB 0.773 30.474 29.700 0.002 0.000 1.076 228 E HN 0.223 nan 8.360 nan 0.000 0.395 229 V N 5.618 125.533 119.914 0.001 0.000 2.334 229 V HA 0.338 5.430 4.120 1.620 0.000 0.281 229 V C -0.012 176.081 176.094 -0.002 0.000 1.016 229 V CA -0.675 61.625 62.300 -0.001 0.000 0.832 229 V CB 1.150 32.974 31.823 0.001 0.000 0.999 229 V HN 0.593 nan 8.190 nan 0.000 0.439 230 K N 2.320 122.719 120.400 -0.003 0.000 2.316 230 K HA 0.699 5.991 4.320 1.620 0.000 0.234 230 K C 1.339 177.937 176.600 -0.003 0.000 1.054 230 K CA -0.313 55.973 56.287 -0.003 0.000 0.879 230 K CB 1.254 33.752 32.500 -0.003 0.000 1.252 230 K HN 0.363 nan 8.250 nan 0.000 0.471 231 K N 0.766 121.164 120.400 -0.003 0.000 2.057 231 K HA -0.126 5.166 4.320 1.620 0.000 0.207 231 K C 1.508 178.106 176.600 -0.003 0.000 1.049 231 K CA 1.753 58.039 56.287 -0.003 0.000 0.931 231 K CB -0.473 32.026 32.500 -0.002 0.000 0.714 231 K HN 0.541 nan 8.250 nan 0.000 0.440 232 E N -1.642 118.556 120.200 -0.003 0.000 2.340 232 E HA 0.127 5.450 4.350 1.620 0.000 0.194 232 E C 0.067 176.664 176.600 -0.005 0.000 0.996 232 E CA 0.180 56.578 56.400 -0.004 0.000 0.869 232 E CB 0.177 29.875 29.700 -0.004 0.000 0.835 232 E HN 0.496 nan 8.360 nan 0.000 0.493 233 C N 1.295 120.592 119.300 -0.005 0.000 2.607 233 C HA 0.557 5.990 4.460 1.620 0.000 0.350 233 C C -0.838 174.148 174.990 -0.007 0.000 1.101 233 C CA -0.730 58.284 59.018 -0.007 0.000 1.282 233 C CB 0.084 27.820 27.740 -0.007 0.000 1.825 233 C HN 0.198 nan 8.230 nan 0.000 0.460 234 M N 7.857 127.451 119.600 -0.009 0.000 2.044 234 M HA 0.524 5.976 4.480 1.620 0.000 0.333 234 M C -0.414 175.877 176.300 -0.015 0.000 1.004 234 M CA -0.147 55.148 55.300 -0.009 0.000 0.954 234 M CB 0.462 33.057 32.600 -0.008 0.000 1.468 234 M HN 0.909 nan 8.290 nan 0.000 0.414 235 R N 4.260 124.751 120.500 -0.015 0.000 2.837 235 R HA 0.826 6.138 4.340 1.620 0.000 0.271 235 R C -3.202 173.084 176.300 -0.023 0.000 0.993 235 R CA -1.957 54.128 56.100 -0.024 0.000 0.931 235 R CB 0.708 30.995 30.300 -0.023 0.000 1.206 235 R HN 0.262 nan 8.270 nan 0.000 0.474 236 P HA 0.025 nan 4.420 nan 0.000 0.268 236 P C -0.715 176.579 177.300 -0.010 0.000 1.205 236 P CA -0.267 62.811 63.100 -0.036 0.000 0.771 236 P CB 0.543 32.173 31.700 -0.118 0.000 0.858 237 R N 1.665 122.179 120.500 0.023 0.000 2.583 237 R HA -0.005 5.307 4.340 1.620 0.000 0.274 237 R C 1.136 177.452 176.300 0.027 0.000 0.998 237 R CA 0.679 56.795 56.100 0.027 0.000 1.081 237 R CB -0.025 30.299 30.300 0.040 0.000 0.940 237 R HN 0.518 nan 8.270 nan 0.000 0.413 238 T N 1.395 115.959 114.554 0.015 0.000 2.635 238 T HA -0.139 5.184 4.350 1.620 0.000 0.267 238 T C 0.671 175.388 174.700 0.028 0.000 1.040 238 T CA 1.548 63.655 62.100 0.012 0.000 1.156 238 T CB -0.020 68.852 68.868 0.007 0.000 0.863 238 T HN 0.541 nan 8.240 nan 0.000 0.430 239 T N 1.298 115.871 114.554 0.032 0.000 2.895 239 T HA 0.712 6.034 4.350 1.620 0.000 0.283 239 T C -0.638 174.092 174.700 0.050 0.000 1.014 239 T CA -0.468 61.654 62.100 0.036 0.000 1.037 239 T CB 1.533 70.412 68.868 0.019 0.000 1.006 239 T HN 0.388 nan 8.240 nan 0.000 0.468 240 A N 2.271 125.123 122.820 0.054 0.000 2.606 240 A HA 0.685 5.978 4.320 1.620 0.000 0.293 240 A C -1.347 176.227 177.584 -0.017 0.000 1.082 240 A CA -0.718 51.341 52.037 0.037 0.000 0.685 240 A CB 1.082 20.159 19.000 0.128 0.000 1.284 240 A HN 0.817 nan 8.150 nan 0.000 0.408 241 L N 2.584 123.758 121.223 -0.082 0.000 2.325 241 L HA 0.293 5.606 4.340 1.620 0.000 0.284 241 L C 0.231 177.017 176.870 -0.139 0.000 1.089 241 L CA -0.150 54.618 54.840 -0.119 0.000 0.836 241 L CB 1.069 43.008 42.059 -0.200 0.000 1.184 241 L HN 0.594 nan 8.230 nan 0.000 0.444 242 V N 4.450 124.319 119.914 -0.074 0.000 3.307 242 V HA 0.107 5.200 4.120 1.620 0.000 0.253 242 V C 0.209 176.293 176.094 -0.017 0.000 1.149 242 V CA 0.295 62.560 62.300 -0.057 0.000 1.112 242 V CB -0.216 31.616 31.823 0.015 0.000 0.777 242 V HN 0.702 nan 8.190 nan 0.000 0.464 243 H N -0.813 118.177 119.070 -0.133 0.000 3.099 243 H HA 0.250 5.779 4.556 1.622 0.000 0.342 243 H C 0.261 175.517 175.328 -0.120 0.000 1.054 243 H CA 0.704 56.656 56.048 -0.160 0.000 1.328 243 H CB 2.410 32.072 29.762 -0.167 0.000 1.876 243 H HN 0.202 nan 8.280 nan 0.000 0.495 244 T N 1.380 115.571 114.554 -0.604 0.000 3.151 244 T HA 0.426 5.748 4.350 1.620 0.000 0.239 244 T C 0.893 175.258 174.700 -0.559 0.000 0.979 244 T CA 0.341 62.261 62.100 -0.300 0.000 1.194 244 T CB 0.943 69.816 68.868 0.007 0.000 0.982 244 T HN 0.636 nan 8.240 nan 0.000 0.428 245 G N -0.419 107.847 108.800 -0.891 0.000 2.547 245 G HA2 0.522 5.454 3.960 1.620 0.000 0.291 245 G HA3 0.522 5.454 3.960 1.620 0.000 0.291 245 G C -1.988 172.463 174.900 -0.749 0.000 1.471 245 G CA -1.094 43.409 45.100 -0.995 0.000 0.798 245 G HN 0.265 nan 8.290 nan 0.000 0.504 246 Y N -0.342 119.777 120.300 -0.301 0.000 2.304 246 Y HA 0.591 6.114 4.550 1.621 0.000 0.327 246 Y C 0.920 176.734 175.900 -0.145 0.000 1.209 246 Y CA -0.097 57.935 58.100 -0.113 0.000 1.299 246 Y CB 1.254 39.704 38.460 -0.018 0.000 1.249 246 Y HN 0.255 nan 8.280 nan 0.000 0.519 247 I N 2.430 123.082 120.570 0.137 0.000 2.406 247 I HA 0.321 5.463 4.170 1.620 0.000 0.290 247 I C -0.622 175.553 176.117 0.097 0.000 0.999 247 I CA -0.531 60.805 61.300 0.060 0.000 1.124 247 I CB 1.727 39.769 38.000 0.071 0.000 1.289 247 I HN 0.549 nan 8.210 nan 0.000 0.441 248 T N 5.806 120.336 114.554 -0.041 0.000 2.794 248 T HA 0.600 5.922 4.350 1.620 0.000 0.280 248 T C -0.655 174.002 174.700 -0.071 0.000 0.987 248 T CA -0.348 61.794 62.100 0.070 0.000 0.993 248 T CB 0.716 69.652 68.868 0.114 0.000 0.939 248 T HN 0.106 nan 8.240 nan 0.000 0.449 249 F N 1.558 121.635 119.950 0.213 0.000 2.495 249 F HA 0.725 6.224 4.527 1.620 0.000 0.327 249 F C 0.249 176.230 175.800 0.301 0.000 1.103 249 F CA -0.944 57.238 58.000 0.302 0.000 0.949 249 F CB 1.778 40.971 39.000 0.321 0.000 1.142 249 F HN 0.668 nan 8.300 nan 0.000 0.457 250 A N 3.580 126.700 122.820 0.500 0.000 2.437 250 A HA 0.665 5.958 4.320 1.620 0.000 0.293 250 A C -0.868 176.879 177.584 0.271 0.000 1.038 250 A CA -0.840 51.363 52.037 0.277 0.000 0.708 250 A CB 1.369 20.310 19.000 -0.098 0.000 1.251 250 A HN 0.734 nan 8.150 nan 0.000 0.409 251 R N 1.589 122.119 120.500 0.050 0.000 2.357 251 R HA 0.259 5.571 4.340 1.620 0.000 0.296 251 R C -0.120 176.249 176.300 0.116 0.000 1.052 251 R CA -0.679 55.268 56.100 -0.255 0.000 0.988 251 R CB 0.903 30.894 30.300 -0.514 0.000 1.025 251 R HN 0.746 nan 8.270 nan 0.000 0.469 252 R N 4.653 125.159 120.500 0.010 0.000 2.370 252 R HA 0.032 5.344 4.340 1.620 0.000 0.309 252 R C 0.837 177.017 176.300 -0.200 0.000 1.059 252 R CA 0.227 56.203 56.100 -0.206 0.000 0.981 252 R CB -0.183 30.002 30.300 -0.192 0.000 0.972 252 R HN 0.781 nan 8.270 nan 0.000 0.437 253 I N 0.000 120.420 120.570 -0.250 0.000 2.984 253 I HA 0.000 5.142 4.170 1.620 0.000 0.288 253 I CA 0.000 61.202 61.300 -0.164 0.000 1.566 253 I CB 0.000 37.870 38.000 -0.216 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494