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 3hws_1_C DATA FIRST_RESID 63 DATA SEQUENCE ALPTPHEIRN HLDDYVIGQE QAKKVLAVAV YNHYKRLRNG DTXXXXXXGK DATA SEQUENCE SNILLIGPTG SGKTLLAETL ARLLDVPFTM ADATTLTEAG YVGEDVENII DATA SEQUENCE QKLLQKCDYD VQKAQRGIVY IDQIDKISRX XXNPSITRDV SGEGVQQALL DATA SEQUENCE KLIEGTVXXX XXXXXXXXXX XXXLQVDTSK ILFICGGAFA GLDKVISHRV DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS EGELLAQVEP EDLIKFGLIP EFIGRLPVVA DATA SEQUENCE TLNELSEEAL IQILKEPKNA LTKQYQALFN LEGVDLEFRD EALDAIAKKA DATA SEQUENCE MARKTGARGL RSIVEAALLD TMYDLPSMED VEKVVIDESV IDGQSEPLLI DATA SEQUENCE Y 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.593 177.584 0.015 0.000 1.274 63 A CA 0.000 52.046 52.037 0.015 0.000 0.836 63 A CB 0.000 19.013 19.000 0.021 0.000 0.831 64 L N 1.137 122.387 121.223 0.045 0.000 2.329 64 L HA 0.751 5.090 4.340 -0.003 0.000 0.279 64 L C -2.362 174.576 176.870 0.113 0.000 1.014 64 L CA -1.604 53.278 54.840 0.070 0.000 0.814 64 L CB 1.313 43.431 42.059 0.097 0.000 1.257 64 L HN 0.534 nan 8.230 nan 0.000 0.424 65 P HA 0.282 nan 4.420 nan 0.000 0.281 65 P C -0.797 176.537 177.300 0.056 0.000 1.252 65 P CA -0.446 62.672 63.100 0.031 0.000 0.778 65 P CB 0.544 32.206 31.700 -0.064 0.000 0.895 66 T N 1.033 115.553 114.554 -0.056 0.000 2.900 66 T HA 0.136 4.484 4.350 -0.003 0.000 0.307 66 T C -1.728 172.813 174.700 -0.266 0.000 1.065 66 T CA -1.326 60.596 62.100 -0.298 0.000 1.105 66 T CB 0.103 68.874 68.868 -0.161 0.000 0.979 66 T HN 0.134 nan 8.240 nan 0.000 0.544 67 P HA -0.169 nan 4.420 nan 0.000 0.216 67 P C 1.536 178.757 177.300 -0.131 0.000 1.150 67 P CA 1.288 64.253 63.100 -0.226 0.000 0.843 67 P CB -0.106 31.443 31.700 -0.252 0.000 0.787 68 H N -0.140 118.854 119.070 -0.127 0.000 2.319 68 H HA -0.104 4.449 4.556 -0.003 0.000 0.299 68 H C 1.862 177.180 175.328 -0.017 0.000 1.092 68 H CA 1.541 57.552 56.048 -0.061 0.000 1.302 68 H CB -0.192 29.532 29.762 -0.062 0.000 1.373 68 H HN 0.309 nan 8.280 nan 0.000 0.497 69 E N 0.130 120.398 120.200 0.114 0.000 2.106 69 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 69 E C 2.411 179.110 176.600 0.165 0.000 0.984 69 E CA 0.519 57.002 56.400 0.138 0.000 0.806 69 E CB 0.125 29.873 29.700 0.080 0.000 0.750 69 E HN 0.420 nan 8.360 nan 0.000 0.458 70 I N 0.923 121.521 120.570 0.047 0.000 2.252 70 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 70 I C 2.772 178.925 176.117 0.061 0.000 1.102 70 I CA 0.993 62.305 61.300 0.021 0.000 1.385 70 I CB -0.277 37.713 38.000 -0.016 0.000 1.064 70 I HN 0.062 nan 8.210 nan 0.000 0.414 71 R N 1.332 121.850 120.500 0.031 0.000 2.081 71 R HA -0.231 4.107 4.340 -0.003 0.000 0.235 71 R C 2.199 178.532 176.300 0.055 0.000 1.131 71 R CA 1.999 58.111 56.100 0.020 0.000 0.960 71 R CB -0.366 29.916 30.300 -0.032 0.000 0.856 71 R HN 0.267 nan 8.270 nan 0.000 0.436 72 N N 0.468 119.216 118.700 0.080 0.000 2.104 72 N HA -0.202 4.537 4.740 -0.003 0.000 0.190 72 N C 1.330 176.861 175.510 0.035 0.000 1.024 72 N CA 1.848 54.931 53.050 0.055 0.000 0.853 72 N CB -0.338 38.183 38.487 0.056 0.000 1.008 72 N HN 0.411 nan 8.380 nan 0.000 0.424 73 H N -0.588 118.506 119.070 0.040 0.000 2.495 73 H HA 0.174 4.728 4.556 -0.003 0.000 0.287 73 H C 1.717 177.126 175.328 0.135 0.000 1.033 73 H CA 0.751 56.849 56.048 0.083 0.000 1.307 73 H CB 0.110 29.898 29.762 0.043 0.000 1.401 73 H HN 0.199 nan 8.280 nan 0.000 0.555 74 L N -0.259 121.063 121.223 0.166 0.000 2.270 74 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 74 L C 1.413 178.354 176.870 0.118 0.000 1.104 74 L CA 0.558 55.467 54.840 0.114 0.000 0.804 74 L CB 0.021 42.103 42.059 0.039 0.000 0.937 74 L HN 0.180 nan 8.230 nan 0.000 0.450 75 D N 0.108 120.555 120.400 0.077 0.000 2.219 75 D HA -0.156 4.482 4.640 -0.003 0.000 0.205 75 D C 1.507 177.822 176.300 0.025 0.000 0.970 75 D CA 1.003 55.025 54.000 0.037 0.000 0.851 75 D CB -0.052 40.754 40.800 0.009 0.000 0.943 75 D HN 0.208 nan 8.370 nan 0.000 0.488 76 D N -1.189 119.232 120.400 0.035 0.000 2.347 76 D HA -0.045 4.593 4.640 -0.003 0.000 0.213 76 D C 1.146 177.343 176.300 -0.171 0.000 0.985 76 D CA 0.470 54.423 54.000 -0.079 0.000 0.879 76 D CB 0.136 40.852 40.800 -0.140 0.000 0.919 76 D HN 0.337 nan 8.370 nan 0.000 0.526 77 Y N -0.690 119.589 120.300 -0.035 0.000 2.558 77 Y HA 0.211 4.760 4.550 -0.002 0.000 0.273 77 Y C 0.667 176.544 175.900 -0.038 0.000 1.100 77 Y CA 0.059 58.137 58.100 -0.038 0.000 1.276 77 Y CB 0.989 39.423 38.460 -0.044 0.000 1.196 77 Y HN -0.316 nan 8.280 nan 0.000 0.527 78 V N 1.898 121.882 119.914 0.117 0.000 2.709 78 V HA 0.323 4.441 4.120 -0.003 0.000 0.308 78 V C -0.630 175.480 176.094 0.027 0.000 1.062 78 V CA -1.114 61.218 62.300 0.053 0.000 0.901 78 V CB 2.353 34.201 31.823 0.041 0.000 1.003 78 V HN -0.104 nan 8.190 nan 0.000 0.425 79 I N 3.450 124.027 120.570 0.012 0.000 2.385 79 I HA 0.719 4.888 4.170 -0.003 0.000 0.294 79 I C 0.950 177.070 176.117 0.005 0.000 0.988 79 I CA 0.540 61.842 61.300 0.004 0.000 1.265 79 I CB 0.481 38.479 38.000 -0.003 0.000 1.388 79 I HN 0.939 nan 8.210 nan 0.000 0.480 80 G N 5.620 114.423 108.800 0.003 0.000 2.698 80 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.233 80 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.233 80 G C -0.199 174.704 174.900 0.006 0.000 1.352 80 G CA -0.161 44.941 45.100 0.004 0.000 0.879 80 G HN 0.704 nan 8.290 nan 0.000 0.567 81 Q N -1.393 118.410 119.800 0.006 0.000 2.478 81 Q HA -0.179 4.159 4.340 -0.003 0.000 0.286 81 Q C 1.196 177.197 176.000 0.002 0.000 1.299 81 Q CA 1.668 57.475 55.803 0.006 0.000 0.826 81 Q CB -1.679 27.065 28.738 0.010 0.000 1.199 81 Q HN 0.942 nan 8.270 nan 0.000 0.451 82 E N 0.976 121.175 120.200 -0.001 0.000 2.085 82 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 82 E C 1.593 178.186 176.600 -0.012 0.000 0.994 82 E CA 1.974 58.370 56.400 -0.007 0.000 0.801 82 E CB 0.306 30.001 29.700 -0.008 0.000 0.743 82 E HN 0.503 nan 8.360 nan 0.000 0.453 83 Q N 0.564 120.359 119.800 -0.008 0.000 2.050 83 Q HA -0.068 4.271 4.340 -0.003 0.000 0.202 83 Q C 1.953 177.948 176.000 -0.008 0.000 0.980 83 Q CA 2.360 58.157 55.803 -0.010 0.000 0.840 83 Q CB -0.640 28.094 28.738 -0.007 0.000 0.898 83 Q HN 0.261 nan 8.270 nan 0.000 0.424 84 A N 0.440 123.259 122.820 -0.002 0.000 1.933 84 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 84 A C 1.999 179.583 177.584 0.001 0.000 1.175 84 A CA 1.655 53.694 52.037 0.003 0.000 0.628 84 A CB -0.453 18.554 19.000 0.011 0.000 0.814 84 A HN 0.412 nan 8.150 nan 0.000 0.444 85 K N -0.200 120.198 120.400 -0.003 0.000 2.097 85 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 85 K C 2.054 178.644 176.600 -0.018 0.000 1.049 85 K CA 1.477 57.759 56.287 -0.007 0.000 0.933 85 K CB -0.130 32.366 32.500 -0.006 0.000 0.717 85 K HN 0.428 nan 8.250 nan 0.000 0.442 86 K N 0.527 120.911 120.400 -0.027 0.000 1.985 86 K HA -0.132 4.186 4.320 -0.003 0.000 0.210 86 K C 2.085 178.672 176.600 -0.022 0.000 1.047 86 K CA 1.522 57.783 56.287 -0.044 0.000 0.932 86 K CB -0.196 32.276 32.500 -0.047 0.000 0.716 86 K HN -0.073 nan 8.250 nan 0.000 0.439 87 V N 1.600 121.509 119.914 -0.008 0.000 2.287 87 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 87 V C 2.249 178.356 176.094 0.021 0.000 1.053 87 V CA 1.557 63.861 62.300 0.006 0.000 1.027 87 V CB -0.491 31.335 31.823 0.006 0.000 0.646 87 V HN 0.212 nan 8.190 nan 0.000 0.447 88 L N 0.458 121.692 121.223 0.020 0.000 2.079 88 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 88 L C 2.617 179.511 176.870 0.040 0.000 1.081 88 L CA 2.222 57.080 54.840 0.030 0.000 0.752 88 L CB -1.478 40.593 42.059 0.019 0.000 0.896 88 L HN 0.314 nan 8.230 nan 0.000 0.433 89 A N -1.083 121.750 122.820 0.022 0.000 1.877 89 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 89 A C 2.394 180.024 177.584 0.076 0.000 1.186 89 A CA 2.014 54.066 52.037 0.025 0.000 0.620 89 A CB -0.898 18.086 19.000 -0.026 0.000 0.822 89 A HN 0.212 nan 8.150 nan 0.000 0.443 90 V N -0.245 119.706 119.914 0.062 0.000 2.379 90 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 90 V C 3.053 179.238 176.094 0.152 0.000 1.044 90 V CA 1.764 64.131 62.300 0.111 0.000 1.036 90 V CB -1.248 30.613 31.823 0.063 0.000 0.664 90 V HN 0.616 nan 8.190 nan 0.000 0.453 91 A N -0.135 122.750 122.820 0.109 0.000 1.883 91 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 91 A C 2.415 180.097 177.584 0.163 0.000 1.186 91 A CA 2.312 54.416 52.037 0.112 0.000 0.624 91 A CB -0.756 18.289 19.000 0.075 0.000 0.822 91 A HN 0.319 nan 8.150 nan 0.000 0.444 92 V N -1.587 118.429 119.914 0.169 0.000 2.307 92 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 92 V C 2.308 178.609 176.094 0.345 0.000 1.045 92 V CA 2.065 64.509 62.300 0.239 0.000 1.024 92 V CB -0.975 30.942 31.823 0.156 0.000 0.651 92 V HN 0.689 nan 8.190 nan 0.000 0.449 93 Y N 2.171 122.555 120.300 0.142 0.000 2.053 93 Y HA -0.307 4.241 4.550 -0.003 0.000 0.277 93 Y C 2.545 178.538 175.900 0.155 0.000 1.159 93 Y CA 2.277 60.453 58.100 0.126 0.000 1.125 93 Y CB -0.583 37.916 38.460 0.064 0.000 0.969 93 Y HN 0.323 nan 8.280 nan 0.000 0.492 94 N N -0.550 118.223 118.700 0.122 0.000 2.094 94 N HA -0.261 4.477 4.740 -0.003 0.000 0.191 94 N C 2.043 177.549 175.510 -0.007 0.000 1.023 94 N CA 1.715 54.770 53.050 0.008 0.000 0.857 94 N CB -1.074 37.462 38.487 0.082 0.000 1.013 94 N HN 0.579 nan 8.380 nan 0.000 0.426 95 H N -0.134 118.931 119.070 -0.007 0.000 2.265 95 H HA -0.162 4.392 4.556 -0.003 0.000 0.295 95 H C 1.415 176.649 175.328 -0.157 0.000 1.084 95 H CA 1.848 57.848 56.048 -0.079 0.000 1.261 95 H CB -0.330 29.387 29.762 -0.075 0.000 1.360 95 H HN 0.290 nan 8.280 nan 0.000 0.487 96 Y N 0.472 120.799 120.300 0.045 0.000 2.395 96 Y HA -0.057 4.492 4.550 -0.002 0.000 0.293 96 Y C 2.704 178.503 175.900 -0.167 0.000 1.123 96 Y CA 1.092 59.172 58.100 -0.033 0.000 1.227 96 Y CB 0.010 38.487 38.460 0.028 0.000 1.012 96 Y HN 0.124 nan 8.280 nan 0.000 0.552 97 K N 0.769 121.083 120.400 -0.143 0.000 2.211 97 K HA -0.070 4.248 4.320 -0.003 0.000 0.203 97 K C 1.802 178.302 176.600 -0.167 0.000 1.050 97 K CA 1.163 57.298 56.287 -0.253 0.000 0.945 97 K CB -0.003 32.194 32.500 -0.506 0.000 0.732 97 K HN 0.164 nan 8.250 nan 0.000 0.451 98 R N -0.461 119.934 120.500 -0.175 0.000 2.119 98 R HA 0.105 4.443 4.340 -0.003 0.000 0.222 98 R C 2.122 178.317 176.300 -0.174 0.000 1.088 98 R CA 0.855 56.857 56.100 -0.164 0.000 0.984 98 R CB -0.159 30.033 30.300 -0.181 0.000 0.884 98 R HN 0.138 nan 8.270 nan 0.000 0.447 99 L N 0.518 121.607 121.223 -0.223 0.000 2.027 99 L HA -0.078 4.260 4.340 -0.003 0.000 0.206 99 L C 0.997 177.810 176.870 -0.095 0.000 1.074 99 L CA 0.992 55.720 54.840 -0.186 0.000 0.745 99 L CB -0.278 41.638 42.059 -0.238 0.000 0.898 99 L HN 0.096 nan 8.230 nan 0.000 0.433 100 R N 0.861 121.323 120.500 -0.064 0.000 2.698 100 R HA -0.090 4.248 4.340 -0.003 0.000 0.266 100 R C 0.885 177.158 176.300 -0.046 0.000 1.026 100 R CA 0.294 56.372 56.100 -0.036 0.000 1.102 100 R CB 0.041 30.327 30.300 -0.023 0.000 0.978 100 R HN 0.234 nan 8.270 nan 0.000 0.436 101 N N -0.122 118.559 118.700 -0.030 0.000 2.900 101 N HA -0.190 4.548 4.740 -0.003 0.000 0.240 101 N C -0.013 175.477 175.510 -0.034 0.000 0.953 101 N CA 1.585 54.618 53.050 -0.028 0.000 0.950 101 N CB -0.632 37.838 38.487 -0.028 0.000 1.102 101 N HN 1.037 nan 8.380 nan 0.000 0.593 102 G N -0.756 108.018 108.800 -0.043 0.000 2.746 102 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.685 102 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.685 102 G C 0.296 175.161 174.900 -0.058 0.000 1.350 102 G CA 0.239 45.311 45.100 -0.047 0.000 0.837 102 G HN 0.175 nan 8.290 nan 0.000 0.564 103 D N 0.052 120.416 120.400 -0.060 0.000 2.182 103 D HA 0.035 4.673 4.640 -0.003 0.000 0.193 103 D C 1.927 178.197 176.300 -0.050 0.000 0.999 103 D CA 2.877 56.839 54.000 -0.063 0.000 0.850 103 D CB -0.284 40.484 40.800 -0.053 0.000 0.994 103 D HN 1.274 nan 8.370 nan 0.000 0.450 112 K N -0.663 119.736 120.400 -0.002 0.000 2.668 112 K HA 0.542 4.860 4.320 -0.003 0.000 0.246 112 K C 0.161 176.787 176.600 0.043 0.000 0.976 112 K CA -0.803 55.503 56.287 0.031 0.000 0.902 112 K CB 1.665 34.174 32.500 0.015 0.000 1.172 112 K HN 0.320 nan 8.250 nan 0.000 0.452 113 S N 1.575 117.333 115.700 0.098 0.000 2.561 113 S HA 0.110 4.578 4.470 -0.003 0.000 0.245 113 S C -0.115 174.534 174.600 0.081 0.000 1.001 113 S CA -0.631 57.625 58.200 0.093 0.000 1.002 113 S CB -0.498 62.782 63.200 0.134 0.000 0.805 113 S HN 0.520 nan 8.310 nan 0.000 0.458 114 N N 2.358 121.098 118.700 0.066 0.000 2.353 114 N HA 0.246 4.984 4.740 -0.003 0.000 0.248 114 N C -0.332 175.189 175.510 0.017 0.000 1.240 114 N CA 0.387 53.468 53.050 0.051 0.000 0.862 114 N CB 0.241 38.748 38.487 0.033 0.000 1.086 114 N HN 0.492 nan 8.380 nan 0.000 0.453 115 I N 1.060 121.651 120.570 0.035 0.000 2.562 115 I HA 0.334 4.502 4.170 -0.003 0.000 0.301 115 I C -0.442 175.694 176.117 0.032 0.000 1.003 115 I CA -1.051 60.269 61.300 0.034 0.000 1.127 115 I CB 1.708 39.745 38.000 0.061 0.000 1.304 115 I HN 0.169 nan 8.210 nan 0.000 0.446 116 L N 6.751 127.984 121.223 0.016 0.000 2.353 116 L HA 0.463 4.801 4.340 -0.003 0.000 0.270 116 L C -1.092 175.810 176.870 0.053 0.000 1.003 116 L CA -0.149 54.707 54.840 0.027 0.000 0.862 116 L CB 0.965 43.002 42.059 -0.037 0.000 1.221 116 L HN 0.493 nan 8.230 nan 0.000 0.430 117 L N 6.216 127.513 121.223 0.123 0.000 2.315 117 L HA 0.381 4.719 4.340 -0.003 0.000 0.283 117 L C -0.453 176.518 176.870 0.168 0.000 1.089 117 L CA 0.014 54.939 54.840 0.142 0.000 0.833 117 L CB 0.634 42.820 42.059 0.212 0.000 1.170 117 L HN 0.584 nan 8.230 nan 0.000 0.442 118 I N 3.926 124.556 120.570 0.100 0.000 2.354 118 I HA 0.554 4.723 4.170 -0.003 0.000 0.286 118 I C 0.409 176.592 176.117 0.110 0.000 1.007 118 I CA -0.268 61.106 61.300 0.123 0.000 1.167 118 I CB 1.520 39.483 38.000 -0.062 0.000 1.320 118 I HN 0.624 nan 8.210 nan 0.000 0.458 119 G N 6.270 115.158 108.800 0.147 0.000 2.632 119 G HA2 0.538 4.496 3.960 -0.003 0.000 0.292 119 G HA3 0.538 4.496 3.960 -0.003 0.000 0.292 119 G C -3.293 171.668 174.900 0.101 0.000 1.465 119 G CA -1.029 44.132 45.100 0.102 0.000 0.824 119 G HN 0.171 nan 8.290 nan 0.000 0.509 120 P HA 0.233 nan 4.420 nan 0.000 0.270 120 P C 0.375 177.712 177.300 0.062 0.000 1.227 120 P CA 0.062 63.201 63.100 0.066 0.000 0.788 120 P CB 0.372 32.104 31.700 0.053 0.000 0.926 121 T N 1.008 115.594 114.554 0.052 0.000 2.870 121 T HA 0.386 4.735 4.350 -0.003 0.000 0.300 121 T C 1.140 175.864 174.700 0.040 0.000 0.989 121 T CA 1.146 63.275 62.100 0.048 0.000 1.139 121 T CB -0.349 68.543 68.868 0.040 0.000 0.920 121 T HN 0.816 nan 8.240 nan 0.000 0.537 122 G N 2.210 111.033 108.800 0.039 0.000 2.149 122 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.235 122 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.235 122 G C 0.901 175.816 174.900 0.026 0.000 1.018 122 G CA 0.406 45.523 45.100 0.027 0.000 0.728 122 G HN 0.928 nan 8.290 nan 0.000 0.508 123 S N -1.552 114.168 115.700 0.034 0.000 2.486 123 S HA 0.467 4.935 4.470 -0.003 0.000 0.220 123 S C 1.996 176.609 174.600 0.023 0.000 1.011 123 S CA 1.320 59.539 58.200 0.032 0.000 0.921 123 S CB 0.648 63.875 63.200 0.044 0.000 0.785 123 S HN 2.272 nan 8.310 nan 0.000 0.517 124 G N 1.285 110.095 108.800 0.016 0.000 2.205 124 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.180 124 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.180 124 G C 0.733 175.617 174.900 -0.026 0.000 1.004 124 G CA 0.136 45.233 45.100 -0.005 0.000 0.670 124 G HN 0.398 nan 8.290 nan 0.000 0.496 125 K N 0.089 120.491 120.400 0.004 0.000 2.015 125 K HA -0.136 4.182 4.320 -0.003 0.000 0.216 125 K C 2.513 178.994 176.600 -0.200 0.000 1.052 125 K CA 2.138 58.428 56.287 0.006 0.000 0.937 125 K CB -0.506 32.087 32.500 0.156 0.000 0.719 125 K HN 0.311 nan 8.250 nan 0.000 0.446 126 T N 2.001 116.402 114.554 -0.255 0.000 2.720 126 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 126 T C 1.809 176.301 174.700 -0.347 0.000 1.037 126 T CA 1.096 62.906 62.100 -0.483 0.000 1.144 126 T CB -0.247 68.501 68.868 -0.200 0.000 0.864 126 T HN 0.063 nan 8.240 nan 0.000 0.444 127 L N 0.851 121.954 121.223 -0.200 0.000 2.017 127 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 127 L C 2.197 178.935 176.870 -0.221 0.000 1.073 127 L CA 1.516 56.254 54.840 -0.170 0.000 0.745 127 L CB -0.710 41.306 42.059 -0.072 0.000 0.894 127 L HN 0.260 nan 8.230 nan 0.000 0.432 128 L N -1.043 120.073 121.223 -0.177 0.000 2.042 128 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 128 L C 2.654 179.389 176.870 -0.224 0.000 1.076 128 L CA 1.271 56.015 54.840 -0.160 0.000 0.749 128 L CB -1.003 41.007 42.059 -0.082 0.000 0.893 128 L HN 0.365 nan 8.230 nan 0.000 0.432 129 A N -0.008 122.652 122.820 -0.267 0.000 1.865 129 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 129 A C 2.179 179.418 177.584 -0.576 0.000 1.191 129 A CA 1.847 53.733 52.037 -0.251 0.000 0.623 129 A CB -0.581 18.313 19.000 -0.176 0.000 0.826 129 A HN 0.444 nan 8.150 nan 0.000 0.444 130 E N -0.920 118.773 120.200 -0.844 0.000 2.070 130 E HA -0.177 4.171 4.350 -0.003 0.000 0.197 130 E C 2.138 178.334 176.600 -0.675 0.000 1.004 130 E CA 1.814 57.565 56.400 -1.081 0.000 0.805 130 E CB -0.415 28.880 29.700 -0.675 0.000 0.744 130 E HN 0.630 nan 8.360 nan 0.000 0.451 131 T N 1.617 115.852 114.554 -0.531 0.000 2.746 131 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 131 T C 1.974 176.422 174.700 -0.421 0.000 1.039 131 T CA 0.798 62.554 62.100 -0.574 0.000 1.142 131 T CB -0.191 68.314 68.868 -0.604 0.000 0.866 131 T HN 0.090 nan 8.240 nan 0.000 0.444 132 L N 0.643 121.675 121.223 -0.318 0.000 2.046 132 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 132 L C 3.036 179.775 176.870 -0.219 0.000 1.077 132 L CA 1.260 55.969 54.840 -0.218 0.000 0.747 132 L CB -0.658 41.323 42.059 -0.131 0.000 0.896 132 L HN 0.259 nan 8.230 nan 0.000 0.432 133 A N -0.051 122.621 122.820 -0.247 0.000 1.898 133 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 133 A C 2.390 179.870 177.584 -0.174 0.000 1.181 133 A CA 1.339 53.279 52.037 -0.162 0.000 0.620 133 A CB -0.429 18.496 19.000 -0.125 0.000 0.819 133 A HN 0.298 nan 8.150 nan 0.000 0.442 134 R N -0.520 119.839 120.500 -0.235 0.000 2.081 134 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 134 R C 2.107 178.309 176.300 -0.164 0.000 1.131 134 R CA 1.633 57.623 56.100 -0.183 0.000 0.960 134 R CB -0.635 29.539 30.300 -0.211 0.000 0.856 134 R HN 0.655 nan 8.270 nan 0.000 0.436 135 L N -1.137 119.960 121.223 -0.209 0.000 2.275 135 L HA -0.024 4.314 4.340 -0.003 0.000 0.215 135 L C 1.664 178.403 176.870 -0.218 0.000 1.119 135 L CA 1.641 56.352 54.840 -0.215 0.000 0.790 135 L CB -0.433 41.465 42.059 -0.268 0.000 0.919 135 L HN 0.033 nan 8.230 nan 0.000 0.443 136 L N -0.313 120.778 121.223 -0.220 0.000 2.567 136 L HA 0.108 4.446 4.340 -0.003 0.000 0.225 136 L C 0.504 177.273 176.870 -0.170 0.000 1.119 136 L CA 0.389 55.078 54.840 -0.251 0.000 0.871 136 L CB -0.399 41.422 42.059 -0.398 0.000 1.036 136 L HN 0.374 nan 8.230 nan 0.000 0.459 137 D N 0.885 121.212 120.400 -0.121 0.000 2.699 137 D HA -0.164 4.474 4.640 -0.003 0.000 0.239 137 D C -0.884 175.392 176.300 -0.039 0.000 1.136 137 D CA 0.319 54.279 54.000 -0.067 0.000 0.668 137 D CB -0.907 39.861 40.800 -0.053 0.000 1.060 137 D HN -0.022 nan 8.370 nan 0.000 0.429 138 V N 0.793 120.690 119.914 -0.029 0.000 2.656 138 V HA 0.553 4.671 4.120 -0.003 0.000 0.307 138 V C -1.857 174.276 176.094 0.064 0.000 1.051 138 V CA -1.683 60.636 62.300 0.032 0.000 0.893 138 V CB 2.038 33.904 31.823 0.071 0.000 0.999 138 V HN 0.037 nan 8.190 nan 0.000 0.426 139 P HA 0.069 nan 4.420 nan 0.000 0.263 139 P C -1.100 176.274 177.300 0.124 0.000 1.175 139 P CA 0.522 63.660 63.100 0.063 0.000 0.761 139 P CB 0.062 31.769 31.700 0.012 0.000 0.794 140 F N 2.334 122.262 119.950 -0.036 0.000 2.565 140 F HA 0.653 5.178 4.527 -0.002 0.000 0.313 140 F C -0.760 175.027 175.800 -0.022 0.000 1.091 140 F CA -0.256 57.724 58.000 -0.033 0.000 0.915 140 F CB 2.205 41.182 39.000 -0.039 0.000 1.208 140 F HN 0.212 nan 8.300 nan 0.000 0.453 141 T N 6.507 120.479 114.554 -0.970 0.000 2.956 141 T HA 0.604 4.952 4.350 -0.003 0.000 0.312 141 T C -1.063 173.163 174.700 -0.789 0.000 1.151 141 T CA -0.667 61.035 62.100 -0.662 0.000 1.024 141 T CB 1.026 69.716 68.868 -0.297 0.000 1.140 141 T HN 0.675 nan 8.240 nan 0.000 0.473 142 M N 2.842 122.215 119.600 -0.377 0.000 2.598 142 M HA 0.855 5.333 4.480 -0.003 0.000 0.317 142 M C -0.241 176.039 176.300 -0.035 0.000 1.201 142 M CA -1.008 54.223 55.300 -0.114 0.000 0.971 142 M CB 2.021 34.688 32.600 0.111 0.000 1.657 142 M HN 0.738 nan 8.290 nan 0.000 0.470 143 A N 0.809 123.637 122.820 0.013 0.000 2.587 143 A HA 0.679 4.997 4.320 -0.003 0.000 0.293 143 A C -2.016 175.571 177.584 0.004 0.000 1.087 143 A CA -0.629 51.410 52.037 0.004 0.000 0.692 143 A CB 1.774 20.771 19.000 -0.004 0.000 1.291 143 A HN 0.730 nan 8.150 nan 0.000 0.407 144 D N 0.810 121.211 120.400 0.001 0.000 2.308 144 D HA 0.616 5.255 4.640 -0.003 0.000 0.242 144 D C 0.981 177.265 176.300 -0.027 0.000 1.059 144 D CA 0.293 54.289 54.000 -0.007 0.000 0.830 144 D CB 1.934 42.740 40.800 0.009 0.000 1.161 144 D HN 0.571 nan 8.370 nan 0.000 0.494 145 A N 2.887 125.678 122.820 -0.048 0.000 1.940 145 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 145 A C 1.978 179.533 177.584 -0.049 0.000 1.176 145 A CA 1.843 53.844 52.037 -0.060 0.000 0.631 145 A CB -0.618 18.332 19.000 -0.082 0.000 0.814 145 A HN 0.657 nan 8.150 nan 0.000 0.446 146 T N 0.135 114.666 114.554 -0.038 0.000 2.720 146 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 146 T C 2.211 176.899 174.700 -0.021 0.000 1.037 146 T CA 2.321 64.404 62.100 -0.029 0.000 1.144 146 T CB -0.629 68.227 68.868 -0.020 0.000 0.864 146 T HN 0.859 nan 8.240 nan 0.000 0.444 147 T N 1.067 115.612 114.554 -0.014 0.000 2.857 147 T HA 0.085 4.433 4.350 -0.003 0.000 0.266 147 T C 1.942 176.636 174.700 -0.011 0.000 1.048 147 T CA 0.660 62.756 62.100 -0.007 0.000 1.139 147 T CB -0.646 68.222 68.868 0.000 0.000 0.874 147 T HN 0.312 nan 8.240 nan 0.000 0.455 148 L N 1.258 122.469 121.223 -0.020 0.000 2.551 148 L HA 0.109 4.447 4.340 -0.003 0.000 0.228 148 L C 3.297 180.147 176.870 -0.033 0.000 1.153 148 L CA 0.995 55.820 54.840 -0.025 0.000 0.851 148 L CB -1.509 40.531 42.059 -0.033 0.000 0.959 148 L HN 0.540 nan 8.230 nan 0.000 0.451 149 T N 0.379 114.912 114.554 -0.035 0.000 2.544 149 T HA -0.342 4.006 4.350 -0.003 0.000 0.264 149 T C 2.025 176.705 174.700 -0.034 0.000 1.096 149 T CA 2.977 65.053 62.100 -0.040 0.000 1.181 149 T CB -0.571 68.277 68.868 -0.035 0.000 0.864 149 T HN 0.400 nan 8.240 nan 0.000 0.415 150 E N 0.427 120.616 120.200 -0.019 0.000 2.219 150 E HA 0.244 4.592 4.350 -0.003 0.000 0.198 150 E C 2.105 178.694 176.600 -0.019 0.000 0.998 150 E CA 2.133 58.525 56.400 -0.013 0.000 0.818 150 E CB -1.428 28.280 29.700 0.013 0.000 0.741 150 E HN 2.019 nan 8.360 nan 0.000 0.477 151 A N -2.012 120.798 122.820 -0.017 0.000 2.790 151 A HA 0.184 4.502 4.320 -0.003 0.000 0.277 151 A C 1.769 179.352 177.584 -0.002 0.000 1.435 151 A CA 1.221 53.248 52.037 -0.016 0.000 0.877 151 A CB -2.173 16.808 19.000 -0.032 0.000 1.007 151 A HN 2.384 nan 8.150 nan 0.000 0.613 152 G N -3.707 105.104 108.800 0.018 0.000 2.728 152 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.686 152 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.686 152 G C 0.012 174.952 174.900 0.068 0.000 1.337 152 G CA 0.427 45.558 45.100 0.052 0.000 0.861 152 G HN 1.722 nan 8.290 nan 0.000 0.597 153 Y N 0.935 121.231 120.300 -0.007 0.000 2.207 153 Y HA 0.167 4.715 4.550 -0.003 0.000 0.287 153 Y C 1.793 177.689 175.900 -0.006 0.000 1.156 153 Y CA 2.607 60.703 58.100 -0.007 0.000 1.182 153 Y CB 0.236 38.692 38.460 -0.005 0.000 0.979 153 Y HN 1.167 nan 8.280 nan 0.000 0.521 154 V N -2.180 117.824 119.914 0.149 0.000 2.733 154 V HA 0.867 4.986 4.120 -0.003 0.000 0.306 154 V C -0.037 176.086 176.094 0.047 0.000 1.084 154 V CA -0.713 61.633 62.300 0.077 0.000 0.905 154 V CB 0.978 32.879 31.823 0.131 0.000 1.010 154 V HN 0.592 nan 8.190 nan 0.000 0.424 155 G N 3.382 112.193 108.800 0.018 0.000 2.660 155 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.247 155 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.247 155 G C -0.785 174.118 174.900 0.005 0.000 1.328 155 G CA -0.111 44.998 45.100 0.014 0.000 0.884 155 G HN 1.137 nan 8.290 nan 0.000 0.531 156 E N -0.067 120.138 120.200 0.007 0.000 2.114 156 E HA 0.342 4.690 4.350 -0.003 0.000 0.266 156 E C 0.083 176.688 176.600 0.007 0.000 0.896 156 E CA -0.648 55.753 56.400 0.002 0.000 0.750 156 E CB 1.741 31.441 29.700 0.000 0.000 1.121 156 E HN 0.457 nan 8.360 nan 0.000 0.413 157 D N 2.347 122.750 120.400 0.005 0.000 2.309 157 D HA -0.125 4.514 4.640 -0.003 0.000 0.212 157 D C 1.359 177.663 176.300 0.007 0.000 0.968 157 D CA 0.669 54.674 54.000 0.008 0.000 0.882 157 D CB 0.439 41.241 40.800 0.004 0.000 0.918 157 D HN 0.243 nan 8.370 nan 0.000 0.503 158 V N 0.330 120.246 119.914 0.004 0.000 2.379 158 V HA -0.153 3.965 4.120 -0.003 0.000 0.245 158 V C 2.128 178.236 176.094 0.024 0.000 1.044 158 V CA 1.425 63.731 62.300 0.010 0.000 1.036 158 V CB -0.494 31.329 31.823 0.001 0.000 0.664 158 V HN 0.212 nan 8.190 nan 0.000 0.453 159 E N 0.590 120.803 120.200 0.022 0.000 2.333 159 E HA -0.234 4.115 4.350 -0.003 0.000 0.198 159 E C 1.953 178.567 176.600 0.024 0.000 1.007 159 E CA 1.058 57.475 56.400 0.027 0.000 0.845 159 E CB -0.277 29.438 29.700 0.025 0.000 0.766 159 E HN 0.611 nan 8.360 nan 0.000 0.507 160 N N 1.679 120.391 118.700 0.019 0.000 2.188 160 N HA -0.135 4.603 4.740 -0.003 0.000 0.184 160 N C 1.887 177.399 175.510 0.004 0.000 1.018 160 N CA 0.994 54.053 53.050 0.015 0.000 0.858 160 N CB -0.094 38.402 38.487 0.014 0.000 0.989 160 N HN 0.320 nan 8.380 nan 0.000 0.426 161 I N -2.655 117.919 120.570 0.006 0.000 2.676 161 I HA -0.066 4.102 4.170 -0.003 0.000 0.259 161 I C 0.965 177.067 176.117 -0.024 0.000 1.194 161 I CA 0.747 62.042 61.300 -0.009 0.000 1.473 161 I CB -0.274 37.730 38.000 0.007 0.000 1.096 161 I HN -0.038 nan 8.210 nan 0.000 0.443 162 I N 1.585 122.152 120.570 -0.005 0.000 2.500 162 I HA -0.123 4.045 4.170 -0.003 0.000 0.252 162 I C 2.613 178.697 176.117 -0.055 0.000 1.142 162 I CA 1.196 62.483 61.300 -0.021 0.000 1.451 162 I CB -1.231 36.776 38.000 0.013 0.000 1.093 162 I HN 0.412 nan 8.210 nan 0.000 0.430 163 Q N 0.826 120.604 119.800 -0.036 0.000 2.083 163 Q HA -0.154 4.184 4.340 -0.003 0.000 0.198 163 Q C 2.154 178.088 176.000 -0.110 0.000 0.969 163 Q CA 1.151 56.924 55.803 -0.051 0.000 0.838 163 Q CB -0.050 28.698 28.738 0.016 0.000 0.900 163 Q HN 0.494 nan 8.270 nan 0.000 0.436 164 K N 0.529 120.884 120.400 -0.074 0.000 2.057 164 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 164 K C 2.037 178.563 176.600 -0.124 0.000 1.049 164 K CA 0.896 57.134 56.287 -0.081 0.000 0.931 164 K CB -0.202 32.264 32.500 -0.056 0.000 0.714 164 K HN 0.068 nan 8.250 nan 0.000 0.440 165 L N 1.365 122.510 121.223 -0.131 0.000 2.131 165 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 165 L C 1.802 178.563 176.870 -0.182 0.000 1.092 165 L CA 1.424 56.180 54.840 -0.141 0.000 0.759 165 L CB -0.213 41.766 42.059 -0.133 0.000 0.903 165 L HN 0.118 nan 8.230 nan 0.000 0.435 166 L N -1.522 119.536 121.223 -0.275 0.000 2.179 166 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 166 L C 2.514 178.977 176.870 -0.678 0.000 1.096 166 L CA 0.797 55.356 54.840 -0.469 0.000 0.779 166 L CB -0.306 41.393 42.059 -0.600 0.000 0.922 166 L HN 0.315 nan 8.230 nan 0.000 0.443 167 Q N 0.015 119.484 119.800 -0.552 0.000 2.046 167 Q HA -0.218 4.120 4.340 -0.003 0.000 0.200 167 Q C 2.105 178.029 176.000 -0.126 0.000 0.975 167 Q CA 1.437 57.054 55.803 -0.310 0.000 0.836 167 Q CB -0.044 28.633 28.738 -0.102 0.000 0.896 167 Q HN 0.367 nan 8.270 nan 0.000 0.428 168 K N -0.150 120.187 120.400 -0.105 0.000 2.280 168 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 168 K C 1.997 178.574 176.600 -0.039 0.000 1.047 168 K CA 0.993 57.254 56.287 -0.043 0.000 0.942 168 K CB -0.132 32.352 32.500 -0.027 0.000 0.739 168 K HN 0.246 nan 8.250 nan 0.000 0.457 169 C N 0.642 119.891 119.300 -0.086 0.000 2.696 169 C HA 0.062 4.520 4.460 -0.003 0.000 0.264 169 C C 0.483 175.460 174.990 -0.021 0.000 1.288 169 C CA 0.213 59.199 59.018 -0.055 0.000 1.717 169 C CB -0.881 26.811 27.740 -0.079 0.000 1.893 169 C HN 0.690 nan 8.230 nan 0.000 0.577 170 D N -1.796 118.599 120.400 -0.009 0.000 3.090 170 D HA -0.265 4.373 4.640 -0.003 0.000 0.215 170 D C 0.286 176.725 176.300 0.232 0.000 1.140 170 D CA 1.224 55.293 54.000 0.115 0.000 0.937 170 D CB -1.982 38.870 40.800 0.087 0.000 1.108 170 D HN 0.721 nan 8.370 nan 0.000 0.420 171 Y N -2.163 118.142 120.300 0.009 0.000 4.272 171 Y HA -0.263 4.285 4.550 -0.003 0.000 0.232 171 Y C 0.376 176.281 175.900 0.008 0.000 1.149 171 Y CA 0.761 58.866 58.100 0.008 0.000 1.961 171 Y CB -1.561 36.903 38.460 0.007 0.000 1.611 171 Y HN 0.332 nan 8.280 nan 0.000 0.682 172 D N 0.879 121.331 120.400 0.087 0.000 2.336 172 D HA 0.305 4.943 4.640 -0.003 0.000 0.249 172 D C 1.347 177.667 176.300 0.034 0.000 1.213 172 D CA 0.598 54.634 54.000 0.059 0.000 0.870 172 D CB 1.130 41.955 40.800 0.042 0.000 1.076 172 D HN 0.140 nan 8.370 nan 0.000 0.483 173 V N 2.714 122.653 119.914 0.041 0.000 2.324 173 V HA -0.286 3.832 4.120 -0.003 0.000 0.250 173 V C 2.143 178.243 176.094 0.011 0.000 1.060 173 V CA 1.988 64.304 62.300 0.026 0.000 1.042 173 V CB -0.952 30.889 31.823 0.030 0.000 0.650 173 V HN 0.653 nan 8.190 nan 0.000 0.450 174 Q N 0.169 119.977 119.800 0.014 0.000 2.046 174 Q HA -0.199 4.139 4.340 -0.003 0.000 0.200 174 Q C 2.364 178.371 176.000 0.013 0.000 0.975 174 Q CA 1.718 57.527 55.803 0.010 0.000 0.836 174 Q CB -0.095 28.651 28.738 0.014 0.000 0.896 174 Q HN 0.649 nan 8.270 nan 0.000 0.428 175 K N 0.229 120.640 120.400 0.017 0.000 2.152 175 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 175 K C 1.952 178.558 176.600 0.010 0.000 1.048 175 K CA 1.130 57.431 56.287 0.022 0.000 0.933 175 K CB -0.341 32.170 32.500 0.019 0.000 0.721 175 K HN 0.295 nan 8.250 nan 0.000 0.447 176 A N 1.725 124.538 122.820 -0.012 0.000 1.930 176 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 176 A C 2.139 179.700 177.584 -0.038 0.000 1.175 176 A CA 1.100 53.114 52.037 -0.038 0.000 0.627 176 A CB -0.345 18.622 19.000 -0.054 0.000 0.815 176 A HN 0.357 nan 8.150 nan 0.000 0.443 177 Q N -0.679 119.106 119.800 -0.024 0.000 2.224 177 Q HA -0.072 4.267 4.340 -0.003 0.000 0.203 177 Q C 2.023 178.004 176.000 -0.032 0.000 0.970 177 Q CA 0.942 56.725 55.803 -0.033 0.000 0.865 177 Q CB -0.087 28.636 28.738 -0.025 0.000 0.922 177 Q HN 0.610 nan 8.270 nan 0.000 0.445 178 R N 0.366 120.871 120.500 0.008 0.000 2.236 178 R HA 0.057 4.395 4.340 -0.003 0.000 0.208 178 R C 1.101 177.465 176.300 0.108 0.000 1.036 178 R CA 0.333 56.475 56.100 0.069 0.000 1.001 178 R CB -0.166 30.238 30.300 0.172 0.000 0.896 178 R HN 0.080 nan 8.270 nan 0.000 0.464 179 G N 1.486 110.306 108.800 0.034 0.000 2.720 179 G HA2 0.167 4.125 3.960 -0.003 0.000 0.237 179 G HA3 0.167 4.125 3.960 -0.003 0.000 0.237 179 G C -0.160 174.720 174.900 -0.033 0.000 1.239 179 G CA -0.261 44.849 45.100 0.017 0.000 0.847 179 G HN 0.054 nan 8.290 nan 0.000 0.593 180 I N -0.151 120.423 120.570 0.006 0.000 2.509 180 I HA 0.347 4.515 4.170 -0.003 0.000 0.293 180 I C -0.509 175.527 176.117 -0.135 0.000 1.020 180 I CA -0.839 60.450 61.300 -0.018 0.000 1.088 180 I CB 2.324 40.441 38.000 0.194 0.000 1.267 180 I HN 0.075 nan 8.210 nan 0.000 0.430 181 V N 5.867 125.634 119.914 -0.245 0.000 2.540 181 V HA 0.319 4.437 4.120 -0.003 0.000 0.302 181 V C -1.227 174.868 176.094 0.002 0.000 1.035 181 V CA -0.773 61.369 62.300 -0.262 0.000 0.873 181 V CB 1.962 33.577 31.823 -0.346 0.000 0.992 181 V HN 0.515 nan 8.190 nan 0.000 0.428 182 Y N 5.733 125.941 120.300 -0.154 0.000 2.328 182 Y HA 0.654 5.203 4.550 -0.002 0.000 0.336 182 Y C -0.570 175.361 175.900 0.051 0.000 0.960 182 Y CA -1.076 57.050 58.100 0.044 0.000 1.134 182 Y CB 1.171 39.739 38.460 0.180 0.000 1.166 182 Y HN 0.450 nan 8.280 nan 0.000 0.464 183 I N 5.923 126.253 120.570 -0.400 0.000 2.330 183 I HA 0.222 4.390 4.170 -0.003 0.000 0.289 183 I C -0.320 175.470 176.117 -0.544 0.000 1.001 183 I CA -0.611 60.504 61.300 -0.308 0.000 1.193 183 I CB 0.957 38.903 38.000 -0.089 0.000 1.345 183 I HN 0.625 nan 8.210 nan 0.000 0.461 184 D N 4.765 124.953 120.400 -0.353 0.000 2.229 184 D HA 0.319 4.957 4.640 -0.003 0.000 0.249 184 D C -0.063 176.170 176.300 -0.111 0.000 1.027 184 D CA 0.217 54.086 54.000 -0.219 0.000 0.923 184 D CB 1.065 41.903 40.800 0.063 0.000 1.174 184 D HN 0.480 nan 8.370 nan 0.000 0.443 185 Q N 1.264 121.009 119.800 -0.091 0.000 2.478 185 Q HA -0.160 4.178 4.340 -0.003 0.000 0.286 185 Q C 0.809 176.724 176.000 -0.142 0.000 1.299 185 Q CA -0.051 55.687 55.803 -0.108 0.000 0.826 185 Q CB -0.915 27.785 28.738 -0.063 0.000 1.199 185 Q HN 0.523 nan 8.270 nan 0.000 0.451 186 I N 0.821 121.295 120.570 -0.160 0.000 2.315 186 I HA -0.181 3.987 4.170 -0.003 0.000 0.248 186 I C 2.268 178.272 176.117 -0.188 0.000 1.117 186 I CA 2.003 63.236 61.300 -0.113 0.000 1.404 186 I CB -0.942 37.091 38.000 0.054 0.000 1.071 186 I HN 0.492 nan 8.210 nan 0.000 0.419 187 D N 1.003 121.098 120.400 -0.509 0.000 2.263 187 D HA -0.213 4.425 4.640 -0.003 0.000 0.208 187 D C 1.635 177.894 176.300 -0.069 0.000 0.971 187 D CA 0.872 54.539 54.000 -0.555 0.000 0.867 187 D CB -0.361 39.631 40.800 -1.348 0.000 0.929 187 D HN 0.242 nan 8.370 nan 0.000 0.492 188 K N 0.784 121.114 120.400 -0.117 0.000 2.155 188 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 188 K C 2.426 178.997 176.600 -0.049 0.000 1.052 188 K CA 0.614 56.866 56.287 -0.060 0.000 0.948 188 K CB -0.174 32.285 32.500 -0.068 0.000 0.728 188 K HN 0.487 nan 8.250 nan 0.000 0.448 189 I N 0.183 120.714 120.570 -0.066 0.000 2.315 189 I HA -0.109 4.059 4.170 -0.003 0.000 0.248 189 I C 0.924 177.005 176.117 -0.059 0.000 1.117 189 I CA 0.276 61.528 61.300 -0.080 0.000 1.404 189 I CB -0.692 37.228 38.000 -0.134 0.000 1.071 189 I HN -0.122 nan 8.210 nan 0.000 0.419 190 S N 2.141 117.839 115.700 -0.004 0.000 2.552 190 S HA 0.392 4.860 4.470 -0.003 0.000 0.289 190 S C 0.581 175.153 174.600 -0.047 0.000 1.304 190 S CA -0.147 58.065 58.200 0.020 0.000 1.063 190 S CB 0.500 63.812 63.200 0.187 0.000 0.848 190 S HN 0.719 nan 8.310 nan 0.000 0.499 196 P HA -0.066 nan 4.420 nan 0.000 0.218 196 P C -0.167 177.121 177.300 -0.021 0.000 1.148 196 P CA 1.351 64.436 63.100 -0.026 0.000 0.822 196 P CB -0.216 31.468 31.700 -0.027 0.000 0.784 197 S N -0.238 115.450 115.700 -0.019 0.000 3.550 197 S HA -0.267 4.201 4.470 -0.003 0.000 0.372 197 S C 0.669 175.261 174.600 -0.014 0.000 0.966 197 S CA 0.511 58.702 58.200 -0.015 0.000 1.229 197 S CB -2.917 60.275 63.200 -0.014 0.000 0.917 197 S HN 0.518 nan 8.310 nan 0.000 0.496 198 I N -1.069 119.492 120.570 -0.015 0.000 5.200 198 I HA -0.245 3.923 4.170 -0.003 0.000 0.126 198 I C 0.202 176.312 176.117 -0.012 0.000 1.374 198 I CA 1.301 62.593 61.300 -0.014 0.000 2.633 198 I CB -1.468 36.525 38.000 -0.011 0.000 2.409 198 I HN 0.786 nan 8.210 nan 0.000 0.319 199 T N 1.739 116.284 114.554 -0.015 0.000 2.916 199 T HA 0.027 4.376 4.350 -0.003 0.000 0.303 199 T C 1.302 175.995 174.700 -0.012 0.000 1.025 199 T CA 0.016 62.109 62.100 -0.013 0.000 1.142 199 T CB 1.593 70.451 68.868 -0.016 0.000 0.947 199 T HN 0.475 nan 8.240 nan 0.000 0.544 200 R N 2.464 122.962 120.500 -0.004 0.000 2.096 200 R HA -0.060 4.279 4.340 -0.003 0.000 0.235 200 R C 0.941 177.237 176.300 -0.006 0.000 1.127 200 R CA 1.316 57.417 56.100 0.002 0.000 0.968 200 R CB -0.535 29.779 30.300 0.023 0.000 0.861 200 R HN 0.901 nan 8.270 nan 0.000 0.440 201 D N 0.589 120.985 120.400 -0.007 0.000 2.488 201 D HA 0.209 4.847 4.640 -0.003 0.000 0.238 201 D C -0.079 176.205 176.300 -0.027 0.000 1.138 201 D CA 0.052 54.044 54.000 -0.013 0.000 0.873 201 D CB 0.643 41.435 40.800 -0.014 0.000 1.183 201 D HN 0.060 nan 8.370 nan 0.000 0.458 202 V N 1.336 121.230 119.914 -0.033 0.000 2.715 202 V HA 0.510 4.628 4.120 -0.003 0.000 0.299 202 V C 1.636 177.702 176.094 -0.047 0.000 1.054 202 V CA -0.044 62.229 62.300 -0.045 0.000 1.077 202 V CB 0.761 32.554 31.823 -0.050 0.000 0.972 202 V HN 1.016 nan 8.190 nan 0.000 0.484 203 S N 3.155 118.825 115.700 -0.050 0.000 2.537 203 S HA 0.372 4.840 4.470 -0.003 0.000 0.286 203 S C 1.493 176.056 174.600 -0.063 0.000 1.299 203 S CA 0.021 58.189 58.200 -0.053 0.000 1.067 203 S CB 0.355 63.524 63.200 -0.050 0.000 0.864 203 S HN 1.095 nan 8.310 nan 0.000 0.494 204 G N 1.478 110.238 108.800 -0.066 0.000 2.432 204 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.219 204 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.219 204 G C 1.168 176.008 174.900 -0.100 0.000 1.135 204 G CA 1.068 46.119 45.100 -0.083 0.000 0.767 204 G HN 0.844 nan 8.290 nan 0.000 0.550 205 E N 0.052 120.202 120.200 -0.082 0.000 2.118 205 E HA -0.075 4.273 4.350 -0.003 0.000 0.195 205 E C 2.725 179.270 176.600 -0.091 0.000 0.992 205 E CA 0.733 57.083 56.400 -0.083 0.000 0.804 205 E CB -0.257 29.408 29.700 -0.058 0.000 0.741 205 E HN 0.412 nan 8.360 nan 0.000 0.458 206 G N 0.552 109.304 108.800 -0.079 0.000 2.448 206 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 206 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 206 G C 1.687 176.531 174.900 -0.092 0.000 1.135 206 G CA 0.324 45.379 45.100 -0.076 0.000 0.784 206 G HN 0.106 nan 8.290 nan 0.000 0.543 207 V N 0.604 120.454 119.914 -0.107 0.000 2.515 207 V HA -0.223 3.895 4.120 -0.003 0.000 0.250 207 V C 2.835 178.819 176.094 -0.184 0.000 1.058 207 V CA 1.860 64.087 62.300 -0.123 0.000 1.064 207 V CB -0.508 31.245 31.823 -0.117 0.000 0.675 207 V HN 0.431 nan 8.190 nan 0.000 0.461 208 Q N -0.092 119.562 119.800 -0.243 0.000 2.135 208 Q HA -0.287 4.051 4.340 -0.003 0.000 0.204 208 Q C 2.565 178.415 176.000 -0.251 0.000 0.981 208 Q CA 2.306 57.866 55.803 -0.406 0.000 0.856 208 Q CB -0.355 28.139 28.738 -0.407 0.000 0.902 208 Q HN 0.853 nan 8.270 nan 0.000 0.425 209 Q N 0.656 120.372 119.800 -0.140 0.000 2.049 209 Q HA 0.005 4.343 4.340 -0.003 0.000 0.198 209 Q C 2.179 178.141 176.000 -0.065 0.000 0.971 209 Q CA 1.472 57.230 55.803 -0.074 0.000 0.833 209 Q CB -0.917 27.788 28.738 -0.055 0.000 0.896 209 Q HN 0.519 nan 8.270 nan 0.000 0.434 210 A N 0.103 122.878 122.820 -0.075 0.000 1.940 210 A HA 0.041 4.359 4.320 -0.003 0.000 0.219 210 A C 2.331 179.877 177.584 -0.064 0.000 1.176 210 A CA 1.736 53.736 52.037 -0.060 0.000 0.631 210 A CB -0.415 18.549 19.000 -0.059 0.000 0.814 210 A HN 0.662 nan 8.150 nan 0.000 0.446 211 L N -1.290 119.877 121.223 -0.093 0.000 2.217 211 L HA 0.021 4.359 4.340 -0.003 0.000 0.211 211 L C 2.059 178.894 176.870 -0.058 0.000 1.107 211 L CA 1.225 56.011 54.840 -0.089 0.000 0.783 211 L CB -0.301 41.680 42.059 -0.131 0.000 0.919 211 L HN 0.331 nan 8.230 nan 0.000 0.442 212 L N -0.792 120.421 121.223 -0.016 0.000 2.179 212 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 212 L C 2.312 179.168 176.870 -0.022 0.000 1.096 212 L CA 1.514 56.382 54.840 0.047 0.000 0.779 212 L CB -0.689 41.438 42.059 0.114 0.000 0.922 212 L HN 0.185 nan 8.230 nan 0.000 0.443 213 K N -0.832 119.552 120.400 -0.028 0.000 2.152 213 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 213 K C 1.958 178.541 176.600 -0.028 0.000 1.048 213 K CA 1.555 57.829 56.287 -0.022 0.000 0.933 213 K CB -0.319 32.170 32.500 -0.018 0.000 0.721 213 K HN 0.246 nan 8.250 nan 0.000 0.447 214 L N 1.337 122.525 121.223 -0.058 0.000 2.023 214 L HA -0.099 4.239 4.340 -0.003 0.000 0.205 214 L C 1.955 178.752 176.870 -0.122 0.000 1.073 214 L CA 1.421 56.229 54.840 -0.054 0.000 0.745 214 L CB -0.204 41.812 42.059 -0.071 0.000 0.900 214 L HN 0.086 nan 8.230 nan 0.000 0.435 215 I N -0.424 119.929 120.570 -0.363 0.000 2.163 215 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 215 I C 0.642 176.714 176.117 -0.074 0.000 1.085 215 I CA 0.719 61.750 61.300 -0.448 0.000 1.347 215 I CB -0.473 37.240 38.000 -0.478 0.000 1.044 215 I HN 0.297 nan 8.210 nan 0.000 0.408 216 E N 1.770 121.938 120.200 -0.053 0.000 2.324 216 E HA 0.204 4.553 4.350 -0.003 0.000 0.271 216 E C 0.410 177.023 176.600 0.022 0.000 1.028 216 E CA -0.344 56.053 56.400 -0.005 0.000 0.890 216 E CB 0.512 30.208 29.700 -0.008 0.000 1.004 216 E HN 0.301 nan 8.360 nan 0.000 0.431 217 G N 2.941 111.762 108.800 0.036 0.000 2.391 217 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.234 217 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.234 217 G C 0.263 175.180 174.900 0.028 0.000 1.284 217 G CA -0.373 44.752 45.100 0.041 0.000 0.873 217 G HN 0.504 nan 8.290 nan 0.000 0.549 218 T N -0.405 114.168 114.554 0.032 0.000 2.869 218 T HA 0.495 4.843 4.350 -0.003 0.000 0.295 218 T C 0.522 175.233 174.700 0.018 0.000 0.987 218 T CA 0.013 62.127 62.100 0.023 0.000 1.109 218 T CB 1.249 70.133 68.868 0.027 0.000 0.932 218 T HN 1.546 nan 8.240 nan 0.000 0.518 237 Q N 1.275 121.097 119.800 0.037 0.000 2.316 237 Q HA 0.672 5.010 4.340 -0.003 0.000 0.264 237 Q C -1.662 174.355 176.000 0.028 0.000 0.987 237 Q CA -0.458 55.363 55.803 0.030 0.000 0.852 237 Q CB 2.059 30.811 28.738 0.023 0.000 1.287 237 Q HN 0.151 nan 8.270 nan 0.000 0.448 238 V N 4.318 124.248 119.914 0.027 0.000 2.638 238 V HA 0.273 4.391 4.120 -0.003 0.000 0.306 238 V C -0.704 175.406 176.094 0.026 0.000 1.052 238 V CA -1.009 61.304 62.300 0.022 0.000 0.885 238 V CB 2.128 33.961 31.823 0.017 0.000 0.999 238 V HN 0.832 nan 8.190 nan 0.000 0.424 239 D N 1.929 122.343 120.400 0.022 0.000 2.232 239 D HA 0.176 4.814 4.640 -0.003 0.000 0.242 239 D C 1.016 177.343 176.300 0.046 0.000 1.093 239 D CA -0.197 53.822 54.000 0.031 0.000 0.845 239 D CB 1.956 42.768 40.800 0.020 0.000 1.124 239 D HN 0.613 nan 8.370 nan 0.000 0.467 240 T N -0.581 114.026 114.554 0.088 0.000 3.113 240 T HA -0.042 4.306 4.350 -0.003 0.000 0.256 240 T C 1.414 176.228 174.700 0.190 0.000 1.131 240 T CA 0.223 62.422 62.100 0.165 0.000 1.074 240 T CB -0.245 68.798 68.868 0.291 0.000 0.944 240 T HN 0.246 nan 8.240 nan 0.000 0.516 241 S N 1.857 117.622 115.700 0.109 0.000 2.382 241 S HA -0.035 4.433 4.470 -0.003 0.000 0.228 241 S C 1.976 176.608 174.600 0.053 0.000 1.027 241 S CA 0.681 58.932 58.200 0.086 0.000 0.991 241 S CB -0.131 63.090 63.200 0.035 0.000 0.823 241 S HN 0.428 nan 8.310 nan 0.000 0.469 242 K N 1.602 122.008 120.400 0.010 0.000 2.228 242 K HA 0.152 4.470 4.320 -0.003 0.000 0.202 242 K C 1.133 177.728 176.600 -0.009 0.000 1.051 242 K CA 0.159 56.419 56.287 -0.045 0.000 0.960 242 K CB -0.767 31.697 32.500 -0.060 0.000 0.743 242 K HN 0.608 nan 8.250 nan 0.000 0.458 243 I N -0.071 120.480 120.570 -0.032 0.000 2.575 243 I HA 0.163 4.331 4.170 -0.003 0.000 0.285 243 I C -0.114 175.875 176.117 -0.214 0.000 1.085 243 I CA -0.906 60.297 61.300 -0.161 0.000 1.403 243 I CB 0.510 38.315 38.000 -0.325 0.000 1.409 243 I HN -0.244 nan 8.210 nan 0.000 0.557 244 L N 7.201 128.220 121.223 -0.339 0.000 2.281 244 L HA 0.440 4.778 4.340 -0.003 0.000 0.285 244 L C -1.140 175.515 176.870 -0.358 0.000 1.074 244 L CA 0.332 54.912 54.840 -0.432 0.000 0.817 244 L CB 0.140 41.706 42.059 -0.821 0.000 1.168 244 L HN 0.477 nan 8.230 nan 0.000 0.434 245 F N 6.078 125.993 119.950 -0.060 0.000 2.415 245 F HA 0.503 5.029 4.527 -0.003 0.000 0.348 245 F C 0.202 176.000 175.800 -0.003 0.000 1.119 245 F CA -0.358 57.627 58.000 -0.023 0.000 1.069 245 F CB 1.056 40.039 39.000 -0.028 0.000 1.124 245 F HN 0.271 nan 8.300 nan 0.000 0.472 246 I N 3.728 124.434 120.570 0.226 0.000 2.389 246 I HA 0.308 4.476 4.170 -0.003 0.000 0.288 246 I C -1.102 175.083 176.117 0.112 0.000 0.999 246 I CA -0.479 60.948 61.300 0.213 0.000 1.129 246 I CB 1.482 39.677 38.000 0.325 0.000 1.288 246 I HN 0.490 nan 8.210 nan 0.000 0.444 247 C N 5.155 124.489 119.300 0.057 0.000 2.271 247 C HA 0.675 5.133 4.460 -0.003 0.000 0.323 247 C C 0.844 175.839 174.990 0.009 0.000 1.245 247 C CA -0.592 58.398 59.018 -0.045 0.000 1.548 247 C CB 0.319 28.104 27.740 0.076 0.000 2.214 247 C HN 0.924 nan 8.230 nan 0.000 0.477 248 G N 1.880 110.591 108.800 -0.149 0.000 2.389 248 G HA2 0.768 4.726 3.960 -0.003 0.000 0.328 248 G HA3 0.768 4.726 3.960 -0.003 0.000 0.328 248 G C -0.340 174.602 174.900 0.070 0.000 1.133 248 G CA -0.279 44.889 45.100 0.113 0.000 0.891 248 G HN 1.128 nan 8.290 nan 0.000 0.485 249 G N -1.391 107.499 108.800 0.151 0.000 2.673 249 G HA2 0.631 4.589 3.960 -0.003 0.000 0.292 249 G HA3 0.631 4.589 3.960 -0.003 0.000 0.292 249 G C 0.271 175.205 174.900 0.057 0.000 1.450 249 G CA 0.447 45.502 45.100 -0.076 0.000 0.837 249 G HN 1.104 nan 8.290 nan 0.000 0.505 250 A N 0.142 122.912 122.820 -0.082 0.000 1.943 250 A HA 0.532 4.850 4.320 -0.003 0.000 0.213 250 A C 0.918 178.592 177.584 0.149 0.000 1.181 250 A CA 0.684 52.752 52.037 0.052 0.000 0.653 250 A CB -0.646 18.369 19.000 0.023 0.000 0.833 250 A HN 1.445 nan 8.150 nan 0.000 0.451 251 F N -1.534 118.403 119.950 -0.022 0.000 2.688 251 F HA -0.274 4.251 4.527 -0.003 0.000 0.276 251 F C 1.547 177.399 175.800 0.086 0.000 1.034 251 F CA 0.098 58.035 58.000 -0.107 0.000 0.991 251 F CB -1.627 37.140 39.000 -0.389 0.000 1.119 251 F HN 0.311 nan 8.300 nan 0.000 0.837 252 A N 1.024 124.010 122.820 0.277 0.000 1.933 252 A HA 0.033 4.351 4.320 -0.003 0.000 0.218 252 A C 2.377 180.117 177.584 0.258 0.000 1.175 252 A CA 1.771 53.937 52.037 0.213 0.000 0.628 252 A CB -0.749 18.336 19.000 0.141 0.000 0.814 252 A HN 0.835 nan 8.150 nan 0.000 0.444 253 G N -0.874 108.168 108.800 0.403 0.000 2.623 253 G HA2 0.096 4.054 3.960 -0.003 0.000 0.214 253 G HA3 0.096 4.054 3.960 -0.003 0.000 0.214 253 G C 1.333 176.484 174.900 0.418 0.000 1.138 253 G CA 0.773 46.069 45.100 0.326 0.000 0.794 253 G HN 0.437 nan 8.290 nan 0.000 0.535 254 L N 2.088 123.655 121.223 0.573 0.000 2.079 254 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 254 L C 2.440 179.414 176.870 0.174 0.000 1.081 254 L CA 2.518 57.562 54.840 0.339 0.000 0.752 254 L CB -0.479 41.582 42.059 0.003 0.000 0.896 254 L HN 0.392 nan 8.230 nan 0.000 0.433 255 D N -1.168 119.321 120.400 0.148 0.000 2.178 255 D HA -0.240 4.399 4.640 -0.003 0.000 0.201 255 D C 1.588 177.949 176.300 0.101 0.000 0.980 255 D CA 1.234 55.292 54.000 0.097 0.000 0.842 255 D CB -0.233 40.619 40.800 0.087 0.000 0.948 255 D HN 0.327 nan 8.370 nan 0.000 0.472 256 K N 0.706 121.180 120.400 0.124 0.000 2.007 256 K HA 0.004 4.322 4.320 -0.003 0.000 0.206 256 K C 2.548 179.230 176.600 0.135 0.000 1.047 256 K CA 0.514 56.873 56.287 0.119 0.000 0.937 256 K CB -0.884 31.682 32.500 0.110 0.000 0.718 256 K HN 0.152 nan 8.250 nan 0.000 0.438 257 V N 2.258 122.254 119.914 0.137 0.000 2.380 257 V HA -0.221 3.897 4.120 -0.003 0.000 0.251 257 V C 2.369 178.535 176.094 0.121 0.000 1.063 257 V CA 1.479 63.854 62.300 0.124 0.000 1.055 257 V CB -0.395 31.515 31.823 0.144 0.000 0.657 257 V HN 0.264 nan 8.190 nan 0.000 0.455 258 I N -0.607 120.022 120.570 0.099 0.000 2.500 258 I HA -0.160 4.008 4.170 -0.003 0.000 0.252 258 I C 2.516 178.674 176.117 0.070 0.000 1.142 258 I CA 1.399 62.740 61.300 0.068 0.000 1.451 258 I CB 0.038 38.060 38.000 0.037 0.000 1.093 258 I HN 0.366 nan 8.210 nan 0.000 0.430 259 S N -0.460 115.289 115.700 0.081 0.000 2.428 259 S HA -0.216 4.252 4.470 -0.003 0.000 0.230 259 S C 2.140 176.775 174.600 0.059 0.000 1.014 259 S CA 0.906 59.142 58.200 0.059 0.000 0.957 259 S CB -0.423 62.809 63.200 0.054 0.000 0.784 259 S HN 0.549 nan 8.310 nan 0.000 0.499 260 H N 1.370 120.455 119.070 0.025 0.000 2.343 260 H HA 0.108 4.662 4.556 -0.003 0.000 0.303 260 H C 2.365 177.704 175.328 0.018 0.000 1.068 260 H CA 1.526 57.587 56.048 0.022 0.000 1.359 260 H CB -0.150 29.626 29.762 0.025 0.000 1.402 260 H HN 0.443 nan 8.280 nan 0.000 0.515 261 R N 1.713 122.317 120.500 0.172 0.000 2.237 261 R HA -0.052 4.286 4.340 -0.003 0.000 0.219 261 R C 0.828 177.159 176.300 0.052 0.000 1.080 261 R CA 0.968 57.131 56.100 0.104 0.000 0.995 261 R CB -0.485 29.862 30.300 0.078 0.000 0.875 261 R HN 0.163 nan 8.270 nan 0.000 0.462 283 E N 1.273 121.486 120.200 0.021 0.000 2.150 283 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 283 E C 1.811 178.424 176.600 0.022 0.000 0.985 283 E CA 1.345 57.761 56.400 0.026 0.000 0.814 283 E CB -0.491 29.228 29.700 0.033 0.000 0.752 283 E HN 0.511 nan 8.360 nan 0.000 0.466 284 G N 1.375 110.185 108.800 0.018 0.000 2.404 284 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.215 284 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.215 284 G C 1.385 176.290 174.900 0.008 0.000 1.174 284 G CA 0.952 46.061 45.100 0.014 0.000 0.780 284 G HN 0.531 nan 8.290 nan 0.000 0.537 285 E N 0.283 120.487 120.200 0.008 0.000 2.204 285 E HA -0.011 4.337 4.350 -0.003 0.000 0.195 285 E C 2.343 178.945 176.600 0.003 0.000 0.990 285 E CA 0.461 56.864 56.400 0.004 0.000 0.821 285 E CB -0.368 29.334 29.700 0.005 0.000 0.750 285 E HN 0.422 nan 8.360 nan 0.000 0.477 286 L N 0.592 121.820 121.223 0.007 0.000 2.027 286 L HA -0.135 4.203 4.340 -0.003 0.000 0.206 286 L C 2.635 179.505 176.870 -0.000 0.000 1.074 286 L CA 0.995 55.839 54.840 0.008 0.000 0.745 286 L CB -0.298 41.772 42.059 0.018 0.000 0.898 286 L HN 0.237 nan 8.230 nan 0.000 0.433 287 L N -0.495 120.727 121.223 -0.002 0.000 2.127 287 L HA -0.220 4.118 4.340 -0.003 0.000 0.211 287 L C 2.796 179.649 176.870 -0.028 0.000 1.089 287 L CA 1.000 55.829 54.840 -0.019 0.000 0.757 287 L CB -0.647 41.403 42.059 -0.014 0.000 0.899 287 L HN 0.264 nan 8.230 nan 0.000 0.434 288 A N -0.478 122.332 122.820 -0.017 0.000 1.978 288 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 288 A C 2.058 179.630 177.584 -0.021 0.000 1.170 288 A CA 1.473 53.499 52.037 -0.018 0.000 0.636 288 A CB -0.386 18.607 19.000 -0.010 0.000 0.810 288 A HN 0.512 nan 8.150 nan 0.000 0.448 289 Q N -0.549 119.241 119.800 -0.017 0.000 2.373 289 Q HA 0.220 4.558 4.340 -0.003 0.000 0.206 289 Q C 0.235 176.221 176.000 -0.023 0.000 0.942 289 Q CA -0.338 55.456 55.803 -0.015 0.000 0.953 289 Q CB 0.016 28.751 28.738 -0.006 0.000 1.022 289 Q HN 0.410 nan 8.270 nan 0.000 0.502 290 V N 1.207 121.097 119.914 -0.040 0.000 2.763 290 V HA -0.001 4.117 4.120 -0.003 0.000 0.306 290 V C -0.242 175.818 176.094 -0.058 0.000 1.059 290 V CA 0.399 62.663 62.300 -0.061 0.000 1.138 290 V CB 1.358 33.115 31.823 -0.110 0.000 0.940 290 V HN 0.220 nan 8.190 nan 0.000 0.489 291 E N 5.993 126.161 120.200 -0.053 0.000 2.367 291 E HA 0.532 4.880 4.350 -0.003 0.000 0.273 291 E C -2.248 174.325 176.600 -0.045 0.000 0.903 291 E CA -1.864 54.511 56.400 -0.042 0.000 0.764 291 E CB 2.356 32.044 29.700 -0.021 0.000 1.252 291 E HN 0.326 nan 8.360 nan 0.000 0.446 292 P HA -0.203 nan 4.420 nan 0.000 0.218 292 P C 0.166 177.462 177.300 -0.006 0.000 1.150 292 P CA 1.302 64.383 63.100 -0.031 0.000 0.841 292 P CB 0.350 32.036 31.700 -0.022 0.000 0.784 293 E N -0.736 119.464 120.200 0.000 0.000 2.110 293 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 293 E C 1.665 178.283 176.600 0.030 0.000 0.988 293 E CA 1.186 57.596 56.400 0.017 0.000 0.804 293 E CB -0.930 28.779 29.700 0.015 0.000 0.745 293 E HN 0.328 nan 8.360 nan 0.000 0.458 294 D N -0.055 120.356 120.400 0.018 0.000 2.117 294 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 294 D C 1.915 178.255 176.300 0.067 0.000 0.987 294 D CA 0.765 54.787 54.000 0.036 0.000 0.829 294 D CB -0.202 40.599 40.800 0.001 0.000 0.961 294 D HN 0.199 nan 8.370 nan 0.000 0.460 295 L N 0.328 121.559 121.223 0.012 0.000 2.156 295 L HA -0.032 4.307 4.340 -0.003 0.000 0.208 295 L C 2.424 179.389 176.870 0.159 0.000 1.095 295 L CA 0.472 55.333 54.840 0.034 0.000 0.770 295 L CB -0.200 41.819 42.059 -0.067 0.000 0.914 295 L HN 0.000 nan 8.230 nan 0.000 0.439 296 I N -0.123 120.512 120.570 0.108 0.000 2.252 296 I HA -0.272 3.897 4.170 -0.003 0.000 0.245 296 I C 2.583 178.768 176.117 0.114 0.000 1.102 296 I CA 1.279 62.643 61.300 0.107 0.000 1.385 296 I CB -0.270 37.769 38.000 0.065 0.000 1.064 296 I HN 0.208 nan 8.210 nan 0.000 0.414 297 K N 0.640 121.104 120.400 0.107 0.000 2.283 297 K HA -0.183 4.135 4.320 -0.003 0.000 0.202 297 K C 2.103 178.773 176.600 0.116 0.000 1.048 297 K CA 1.100 57.437 56.287 0.084 0.000 0.948 297 K CB -0.057 32.481 32.500 0.064 0.000 0.742 297 K HN 0.134 nan 8.250 nan 0.000 0.458 298 F N -0.369 119.607 119.950 0.045 0.000 2.186 298 F HA -0.029 4.496 4.527 -0.003 0.000 0.299 298 F C 1.344 177.184 175.800 0.067 0.000 1.090 298 F CA 1.899 59.946 58.000 0.077 0.000 1.307 298 F CB 0.447 39.532 39.000 0.142 0.000 1.019 298 F HN 0.186 nan 8.300 nan 0.000 0.489 299 G N -0.606 108.331 108.800 0.228 0.000 2.870 299 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.216 299 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.216 299 G C -0.597 174.395 174.900 0.154 0.000 0.973 299 G CA -0.269 44.898 45.100 0.112 0.000 0.807 299 G HN 0.115 nan 8.290 nan 0.000 0.573 300 L N 3.160 124.529 121.223 0.243 0.000 2.319 300 L HA 0.522 4.861 4.340 -0.003 0.000 0.280 300 L C 1.334 178.297 176.870 0.155 0.000 1.099 300 L CA -0.765 54.200 54.840 0.208 0.000 0.828 300 L CB 0.933 43.177 42.059 0.309 0.000 1.150 300 L HN 0.371 nan 8.230 nan 0.000 0.442 301 I N 1.813 122.453 120.570 0.117 0.000 2.752 301 I HA 0.133 4.301 4.170 -0.003 0.000 0.287 301 I C -1.531 174.664 176.117 0.130 0.000 1.188 301 I CA -1.308 60.050 61.300 0.098 0.000 1.427 301 I CB 0.194 38.232 38.000 0.063 0.000 1.365 301 I HN 0.477 nan 8.210 nan 0.000 0.585 302 P HA -0.195 nan 4.420 nan 0.000 0.218 302 P C 1.336 178.674 177.300 0.063 0.000 1.148 302 P CA 1.365 64.503 63.100 0.064 0.000 0.822 302 P CB 0.073 31.797 31.700 0.040 0.000 0.784 303 E N -1.663 118.583 120.200 0.076 0.000 2.106 303 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 303 E C 1.719 178.376 176.600 0.096 0.000 0.984 303 E CA 0.677 57.117 56.400 0.067 0.000 0.806 303 E CB -0.411 29.326 29.700 0.061 0.000 0.750 303 E HN 0.115 nan 8.360 nan 0.000 0.458 304 F N 1.214 121.153 119.950 -0.018 0.000 2.128 304 F HA -0.058 4.467 4.527 -0.003 0.000 0.295 304 F C 1.957 177.745 175.800 -0.021 0.000 1.100 304 F CA 1.216 59.200 58.000 -0.027 0.000 1.260 304 F CB -0.193 38.797 39.000 -0.017 0.000 1.009 304 F HN -0.027 nan 8.300 nan 0.000 0.476 305 I N 0.134 120.713 120.570 0.016 0.000 2.208 305 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 305 I C 2.659 178.704 176.117 -0.119 0.000 1.097 305 I CA 1.457 62.707 61.300 -0.083 0.000 1.363 305 I CB -1.322 36.684 38.000 0.010 0.000 1.051 305 I HN 0.296 nan 8.210 nan 0.000 0.413 306 G N 0.643 109.402 108.800 -0.068 0.000 2.479 306 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.220 306 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.220 306 G C 1.716 176.560 174.900 -0.093 0.000 1.115 306 G CA 0.328 45.391 45.100 -0.061 0.000 0.757 306 G HN 0.209 nan 8.290 nan 0.000 0.560 307 R N -0.497 119.908 120.500 -0.159 0.000 2.276 307 R HA 0.232 4.570 4.340 -0.003 0.000 0.196 307 R C 0.504 176.678 176.300 -0.211 0.000 0.961 307 R CA 0.059 56.050 56.100 -0.181 0.000 1.024 307 R CB -0.047 30.113 30.300 -0.235 0.000 0.940 307 R HN 0.328 nan 8.270 nan 0.000 0.480 308 L N 2.032 123.106 121.223 -0.249 0.000 2.506 308 L HA 0.279 4.617 4.340 -0.003 0.000 0.247 308 L C -1.732 175.068 176.870 -0.117 0.000 1.141 308 L CA -1.489 53.230 54.840 -0.201 0.000 0.973 308 L CB 1.596 43.482 42.059 -0.289 0.000 1.319 308 L HN -0.200 nan 8.230 nan 0.000 0.455 309 P HA -0.065 nan 4.420 nan 0.000 0.217 309 P C 0.569 177.847 177.300 -0.037 0.000 1.151 309 P CA 0.750 63.822 63.100 -0.047 0.000 0.828 309 P CB 0.358 32.042 31.700 -0.026 0.000 0.788 310 V N 0.808 120.706 119.914 -0.027 0.000 2.465 310 V HA 0.178 4.296 4.120 -0.003 0.000 0.279 310 V C 0.061 176.139 176.094 -0.027 0.000 1.045 310 V CA -0.297 61.995 62.300 -0.015 0.000 0.938 310 V CB 1.671 33.499 31.823 0.009 0.000 0.986 310 V HN -0.247 nan 8.190 nan 0.000 0.467 311 V N 4.637 124.532 119.914 -0.031 0.000 2.443 311 V HA 0.777 4.895 4.120 -0.003 0.000 0.293 311 V C 0.174 176.251 176.094 -0.029 0.000 1.021 311 V CA -0.455 61.818 62.300 -0.046 0.000 0.848 311 V CB 1.585 33.360 31.823 -0.080 0.000 0.998 311 V HN 0.982 nan 8.190 nan 0.000 0.424 312 A N 3.609 126.421 122.820 -0.013 0.000 2.337 312 A HA 0.998 5.316 4.320 -0.003 0.000 0.331 312 A C 0.069 177.653 177.584 -0.000 0.000 1.137 312 A CA -0.474 51.563 52.037 -0.000 0.000 0.807 312 A CB 1.659 20.670 19.000 0.020 0.000 1.250 312 A HN 0.921 nan 8.150 nan 0.000 0.468 313 T N -0.315 114.240 114.554 0.002 0.000 2.886 313 T HA 0.693 5.042 4.350 -0.003 0.000 0.292 313 T C -0.790 173.920 174.700 0.017 0.000 1.012 313 T CA -0.512 61.592 62.100 0.006 0.000 0.982 313 T CB 0.783 69.646 68.868 -0.009 0.000 1.018 313 T HN 0.490 nan 8.240 nan 0.000 0.451 314 L N 3.248 124.488 121.223 0.029 0.000 2.362 314 L HA 0.536 4.874 4.340 -0.003 0.000 0.275 314 L C 0.964 177.852 176.870 0.029 0.000 0.998 314 L CA -0.954 53.903 54.840 0.029 0.000 0.820 314 L CB 1.778 43.859 42.059 0.037 0.000 1.270 314 L HN 0.992 nan 8.230 nan 0.000 0.415 315 N N -0.136 118.578 118.700 0.023 0.000 2.407 315 N HA 0.118 4.856 4.740 -0.003 0.000 0.182 315 N C 0.344 175.867 175.510 0.023 0.000 1.079 315 N CA 0.146 53.210 53.050 0.023 0.000 0.882 315 N CB 0.531 39.028 38.487 0.017 0.000 1.106 315 N HN 0.615 nan 8.380 nan 0.000 0.461 316 E N 1.034 121.246 120.200 0.020 0.000 2.263 316 E HA 0.592 4.940 4.350 -0.003 0.000 0.264 316 E C -0.723 175.889 176.600 0.019 0.000 0.923 316 E CA -0.888 55.523 56.400 0.018 0.000 0.802 316 E CB 1.004 30.712 29.700 0.013 0.000 1.228 316 E HN 0.240 nan 8.360 nan 0.000 0.417 317 L N 0.928 122.162 121.223 0.017 0.000 2.421 317 L HA 0.579 4.917 4.340 -0.003 0.000 0.263 317 L C 0.788 177.665 176.870 0.012 0.000 1.122 317 L CA -0.804 54.046 54.840 0.017 0.000 0.804 317 L CB 1.754 43.823 42.059 0.016 0.000 1.150 317 L HN 0.661 nan 8.230 nan 0.000 0.457 318 S N -0.753 114.954 115.700 0.011 0.000 2.451 318 S HA 0.462 4.930 4.470 -0.003 0.000 0.301 318 S C 0.604 175.206 174.600 0.004 0.000 1.116 318 S CA -0.122 58.082 58.200 0.007 0.000 1.093 318 S CB 1.752 64.957 63.200 0.009 0.000 1.017 318 S HN 0.703 nan 8.310 nan 0.000 0.482 319 E N 2.712 122.912 120.200 -0.000 0.000 2.058 319 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 319 E C 1.682 178.279 176.600 -0.005 0.000 0.997 319 E CA 1.770 58.167 56.400 -0.004 0.000 0.801 319 E CB -1.136 28.560 29.700 -0.007 0.000 0.746 319 E HN 0.888 nan 8.360 nan 0.000 0.450 320 E N 0.164 120.361 120.200 -0.005 0.000 2.085 320 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 320 E C 2.454 179.053 176.600 -0.003 0.000 0.994 320 E CA 1.274 57.671 56.400 -0.005 0.000 0.801 320 E CB -0.499 29.201 29.700 0.000 0.000 0.743 320 E HN 0.583 nan 8.360 nan 0.000 0.453 321 A N 1.632 124.452 122.820 -0.000 0.000 1.855 321 A HA -0.111 4.207 4.320 -0.003 0.000 0.215 321 A C 2.439 180.022 177.584 -0.001 0.000 1.191 321 A CA 0.982 53.019 52.037 0.000 0.000 0.613 321 A CB -0.775 18.227 19.000 0.003 0.000 0.829 321 A HN 0.134 nan 8.150 nan 0.000 0.442 322 L N -0.380 120.841 121.223 -0.002 0.000 1.990 322 L HA -0.255 4.083 4.340 -0.003 0.000 0.213 322 L C 2.562 179.422 176.870 -0.017 0.000 1.072 322 L CA 1.740 56.576 54.840 -0.006 0.000 0.755 322 L CB -0.770 41.286 42.059 -0.005 0.000 0.889 322 L HN 0.394 nan 8.230 nan 0.000 0.432 323 I N -0.480 120.079 120.570 -0.018 0.000 2.145 323 I HA -0.369 3.799 4.170 -0.003 0.000 0.244 323 I C 2.729 178.829 176.117 -0.029 0.000 1.075 323 I CA 1.513 62.797 61.300 -0.026 0.000 1.332 323 I CB -0.326 37.662 38.000 -0.019 0.000 1.033 323 I HN 0.335 nan 8.210 nan 0.000 0.410 324 Q N 1.208 120.997 119.800 -0.017 0.000 2.084 324 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 324 Q C 2.034 178.024 176.000 -0.016 0.000 0.978 324 Q CA 1.729 57.525 55.803 -0.013 0.000 0.844 324 Q CB -0.242 28.494 28.738 -0.004 0.000 0.898 324 Q HN 0.538 nan 8.270 nan 0.000 0.426 325 I N -0.191 120.371 120.570 -0.014 0.000 2.614 325 I HA -0.233 3.935 4.170 -0.003 0.000 0.258 325 I C 1.682 177.781 176.117 -0.029 0.000 1.189 325 I CA 0.644 61.937 61.300 -0.012 0.000 1.462 325 I CB -0.129 37.869 38.000 -0.003 0.000 1.092 325 I HN 0.225 nan 8.210 nan 0.000 0.442 326 L N 0.643 121.835 121.223 -0.051 0.000 2.240 326 L HA -0.141 4.197 4.340 -0.003 0.000 0.211 326 L C 2.384 179.186 176.870 -0.114 0.000 1.106 326 L CA 1.226 56.008 54.840 -0.096 0.000 0.793 326 L CB -0.231 41.750 42.059 -0.130 0.000 0.927 326 L HN 0.340 nan 8.230 nan 0.000 0.446 327 K N -1.782 118.572 120.400 -0.076 0.000 2.424 327 K HA 0.228 4.546 4.320 -0.003 0.000 0.200 327 K C 2.061 178.643 176.600 -0.030 0.000 1.279 327 K CA 0.702 56.950 56.287 -0.065 0.000 0.918 327 K CB -0.238 32.230 32.500 -0.055 0.000 1.287 327 K HN -0.018 nan 8.250 nan 0.000 0.502 328 E N 2.831 123.020 120.200 -0.019 0.000 2.015 328 E HA 0.030 4.378 4.350 -0.003 0.000 0.191 328 E C -1.476 175.125 176.600 0.001 0.000 0.991 328 E CA 0.559 56.957 56.400 -0.004 0.000 0.802 328 E CB -2.068 27.633 29.700 0.002 0.000 0.759 328 E HN 0.362 nan 8.360 nan 0.000 0.447 329 P HA 0.049 nan 4.420 nan 0.000 0.267 329 P C 0.246 177.548 177.300 0.004 0.000 1.195 329 P CA 0.494 63.598 63.100 0.006 0.000 0.773 329 P CB 0.679 32.382 31.700 0.005 0.000 0.837 330 K N 2.028 122.432 120.400 0.008 0.000 2.288 330 K HA -0.097 4.221 4.320 -0.003 0.000 0.201 330 K C 0.833 177.436 176.600 0.005 0.000 1.048 330 K CA 0.943 57.235 56.287 0.008 0.000 0.956 330 K CB -0.098 32.408 32.500 0.010 0.000 0.746 330 K HN 0.482 nan 8.250 nan 0.000 0.461 331 N N 0.091 118.793 118.700 0.003 0.000 2.380 331 N HA 0.076 4.814 4.740 -0.003 0.000 0.255 331 N C -0.608 174.899 175.510 -0.004 0.000 1.158 331 N CA -0.218 52.831 53.050 -0.002 0.000 0.878 331 N CB 0.291 38.777 38.487 -0.002 0.000 1.138 331 N HN -0.020 nan 8.380 nan 0.000 0.509 332 A N 0.549 123.366 122.820 -0.005 0.000 2.498 332 A HA 0.196 4.514 4.320 -0.003 0.000 0.239 332 A C 1.451 179.029 177.584 -0.010 0.000 1.068 332 A CA -0.445 51.583 52.037 -0.015 0.000 0.766 332 A CB 0.127 19.109 19.000 -0.029 0.000 1.003 332 A HN 0.389 nan 8.150 nan 0.000 0.497 333 L N 1.725 122.945 121.223 -0.005 0.000 1.997 333 L HA -0.281 4.057 4.340 -0.003 0.000 0.216 333 L C 3.061 179.986 176.870 0.091 0.000 1.074 333 L CA 2.450 57.331 54.840 0.067 0.000 0.763 333 L CB -0.809 41.293 42.059 0.072 0.000 0.890 333 L HN 1.063 nan 8.230 nan 0.000 0.434 334 T N -2.935 111.535 114.554 -0.139 0.000 2.759 334 T HA -0.257 4.092 4.350 -0.003 0.000 0.269 334 T C 1.790 176.509 174.700 0.031 0.000 1.042 334 T CA 1.414 63.347 62.100 -0.278 0.000 1.140 334 T CB -0.283 68.288 68.868 -0.495 0.000 0.864 334 T HN 0.306 nan 8.240 nan 0.000 0.455 335 K N 0.852 121.265 120.400 0.021 0.000 2.103 335 K HA -0.009 4.309 4.320 -0.003 0.000 0.204 335 K C 2.872 179.515 176.600 0.071 0.000 1.052 335 K CA 1.223 57.541 56.287 0.051 0.000 0.945 335 K CB -0.140 32.374 32.500 0.023 0.000 0.722 335 K HN 0.529 nan 8.250 nan 0.000 0.443 336 Q N -0.286 119.542 119.800 0.047 0.000 2.050 336 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 336 Q C 1.876 177.888 176.000 0.021 0.000 0.980 336 Q CA 1.663 57.458 55.803 -0.013 0.000 0.840 336 Q CB -0.202 28.467 28.738 -0.116 0.000 0.898 336 Q HN 0.388 nan 8.270 nan 0.000 0.424 337 Y N 1.165 121.544 120.300 0.131 0.000 2.242 337 Y HA -0.208 4.340 4.550 -0.003 0.000 0.291 337 Y C 2.463 178.516 175.900 0.256 0.000 1.137 337 Y CA 1.198 59.438 58.100 0.232 0.000 1.181 337 Y CB 0.024 38.632 38.460 0.246 0.000 0.989 337 Y HN 0.164 nan 8.280 nan 0.000 0.527 338 Q N -0.422 119.565 119.800 0.311 0.000 2.084 338 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 338 Q C 2.584 178.709 176.000 0.208 0.000 0.978 338 Q CA 1.321 57.251 55.803 0.211 0.000 0.844 338 Q CB -0.340 28.494 28.738 0.158 0.000 0.898 338 Q HN 0.543 nan 8.270 nan 0.000 0.426 339 A N 0.516 123.432 122.820 0.160 0.000 1.902 339 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 339 A C 1.950 179.616 177.584 0.137 0.000 1.181 339 A CA 1.151 53.258 52.037 0.117 0.000 0.623 339 A CB -0.474 18.567 19.000 0.067 0.000 0.818 339 A HN 0.214 nan 8.150 nan 0.000 0.443 340 L N -1.647 119.685 121.223 0.182 0.000 1.976 340 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 340 L C 2.300 179.280 176.870 0.183 0.000 1.071 340 L CA 1.761 56.700 54.840 0.165 0.000 0.746 340 L CB -1.419 40.758 42.059 0.196 0.000 0.890 340 L HN 0.399 nan 8.230 nan 0.000 0.432 341 F N -0.064 119.938 119.950 0.088 0.000 2.250 341 F HA -0.209 4.317 4.527 -0.002 0.000 0.301 341 F C 2.432 178.257 175.800 0.043 0.000 1.077 341 F CA 1.214 59.253 58.000 0.066 0.000 1.348 341 F CB -0.783 38.257 39.000 0.068 0.000 1.040 341 F HN 0.262 nan 8.300 nan 0.000 0.509 342 N N 0.662 119.493 118.700 0.218 0.000 2.216 342 N HA -0.120 4.619 4.740 -0.003 0.000 0.183 342 N C 1.729 177.284 175.510 0.075 0.000 1.017 342 N CA 1.010 54.136 53.050 0.126 0.000 0.861 342 N CB -0.297 38.253 38.487 0.105 0.000 0.986 342 N HN 0.269 nan 8.380 nan 0.000 0.428 343 L N 0.409 121.668 121.223 0.059 0.000 2.187 343 L HA -0.074 4.264 4.340 -0.003 0.000 0.213 343 L C 1.646 178.523 176.870 0.011 0.000 1.100 343 L CA 0.921 55.777 54.840 0.027 0.000 0.765 343 L CB -0.279 41.788 42.059 0.014 0.000 0.904 343 L HN 0.133 nan 8.230 nan 0.000 0.437 344 E N 0.064 120.267 120.200 0.006 0.000 2.481 344 E HA 0.017 4.365 4.350 -0.003 0.000 0.195 344 E C 1.618 178.227 176.600 0.014 0.000 1.047 344 E CA 0.792 57.184 56.400 -0.013 0.000 0.867 344 E CB 0.346 30.010 29.700 -0.060 0.000 0.858 344 E HN 0.509 nan 8.360 nan 0.000 0.513 345 G N 1.005 109.826 108.800 0.035 0.000 2.159 345 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.256 345 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.256 345 G C 0.383 175.316 174.900 0.054 0.000 0.977 345 G CA 0.420 45.543 45.100 0.040 0.000 0.652 345 G HN 0.166 nan 8.290 nan 0.000 0.531 346 V N 0.568 120.532 119.914 0.082 0.000 2.539 346 V HA 0.567 4.685 4.120 -0.003 0.000 0.292 346 V C -0.176 175.997 176.094 0.132 0.000 1.045 346 V CA -0.720 61.647 62.300 0.112 0.000 0.945 346 V CB 1.814 33.737 31.823 0.168 0.000 0.993 346 V HN 0.194 nan 8.190 nan 0.000 0.464 347 D N 3.024 123.470 120.400 0.078 0.000 2.280 347 D HA 0.475 5.113 4.640 -0.003 0.000 0.236 347 D C -0.602 175.688 176.300 -0.016 0.000 1.082 347 D CA -0.192 53.833 54.000 0.043 0.000 0.834 347 D CB 1.638 42.446 40.800 0.014 0.000 1.100 347 D HN 0.321 nan 8.370 nan 0.000 0.486 348 L N 2.500 123.683 121.223 -0.066 0.000 2.275 348 L HA 0.381 4.720 4.340 -0.003 0.000 0.288 348 L C -0.332 176.407 176.870 -0.218 0.000 1.046 348 L CA -0.201 54.467 54.840 -0.287 0.000 0.805 348 L CB 1.061 42.784 42.059 -0.559 0.000 1.193 348 L HN 0.322 nan 8.230 nan 0.000 0.426 349 E N 4.708 124.729 120.200 -0.299 0.000 2.191 349 E HA 0.296 4.644 4.350 -0.003 0.000 0.263 349 E C -1.651 174.777 176.600 -0.288 0.000 0.881 349 E CA -0.616 55.678 56.400 -0.177 0.000 0.757 349 E CB 0.820 30.455 29.700 -0.107 0.000 1.147 349 E HN 0.515 nan 8.360 nan 0.000 0.414 350 F N 4.103 123.997 119.950 -0.094 0.000 2.371 350 F HA 0.342 4.866 4.527 -0.005 0.000 0.363 350 F C 0.868 176.632 175.800 -0.060 0.000 1.122 350 F CA -0.798 57.150 58.000 -0.086 0.000 1.129 350 F CB 0.719 39.670 39.000 -0.081 0.000 1.173 350 F HN 0.225 nan 8.300 nan 0.000 0.489 351 R N 2.481 123.018 120.500 0.062 0.000 2.570 351 R HA -0.012 4.326 4.340 -0.003 0.000 0.277 351 R C 0.774 177.112 176.300 0.063 0.000 1.039 351 R CA -0.040 56.083 56.100 0.039 0.000 1.065 351 R CB 0.387 30.687 30.300 0.001 0.000 0.964 351 R HN 0.628 nan 8.270 nan 0.000 0.428 352 D N 2.374 122.797 120.400 0.039 0.000 2.158 352 D HA -0.221 4.417 4.640 -0.003 0.000 0.197 352 D C 1.597 177.910 176.300 0.022 0.000 0.995 352 D CA 1.834 55.850 54.000 0.028 0.000 0.846 352 D CB 0.130 40.938 40.800 0.013 0.000 0.941 352 D HN 0.686 nan 8.370 nan 0.000 0.456 353 E N 0.711 120.921 120.200 0.017 0.000 2.204 353 E HA -0.101 4.247 4.350 -0.003 0.000 0.195 353 E C 1.936 178.547 176.600 0.019 0.000 0.990 353 E CA 1.206 57.612 56.400 0.011 0.000 0.821 353 E CB -0.136 29.566 29.700 0.003 0.000 0.750 353 E HN 0.203 nan 8.360 nan 0.000 0.477 354 A N 1.595 124.438 122.820 0.038 0.000 1.970 354 A HA 0.053 4.371 4.320 -0.003 0.000 0.216 354 A C 2.254 179.877 177.584 0.065 0.000 1.170 354 A CA 0.525 52.597 52.037 0.059 0.000 0.645 354 A CB -0.421 18.633 19.000 0.090 0.000 0.816 354 A HN 0.225 nan 8.150 nan 0.000 0.447 355 L N -0.357 120.900 121.223 0.056 0.000 2.093 355 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 355 L C 1.867 178.734 176.870 -0.005 0.000 1.085 355 L CA 1.434 56.276 54.840 0.004 0.000 0.755 355 L CB -0.690 41.358 42.059 -0.019 0.000 0.904 355 L HN 0.278 nan 8.230 nan 0.000 0.435 356 D N 0.382 120.784 120.400 0.002 0.000 2.144 356 D HA -0.115 4.523 4.640 -0.003 0.000 0.200 356 D C 2.250 178.549 176.300 -0.000 0.000 0.978 356 D CA 1.339 55.337 54.000 -0.003 0.000 0.833 356 D CB -0.073 40.725 40.800 -0.003 0.000 0.961 356 D HN 0.262 nan 8.370 nan 0.000 0.470 357 A N 0.477 123.301 122.820 0.006 0.000 1.972 357 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 357 A C 2.274 179.861 177.584 0.005 0.000 1.169 357 A CA 0.824 52.864 52.037 0.006 0.000 0.635 357 A CB -0.648 18.358 19.000 0.010 0.000 0.810 357 A HN 0.198 nan 8.150 nan 0.000 0.446 358 I N -0.453 120.120 120.570 0.006 0.000 2.252 358 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 358 I C 2.972 179.086 176.117 -0.004 0.000 1.102 358 I CA 0.917 62.217 61.300 0.000 0.000 1.385 358 I CB -0.344 37.650 38.000 -0.010 0.000 1.064 358 I HN 0.344 nan 8.210 nan 0.000 0.414 359 A N 1.169 123.984 122.820 -0.008 0.000 1.883 359 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 359 A C 2.302 179.885 177.584 -0.002 0.000 1.186 359 A CA 1.785 53.819 52.037 -0.006 0.000 0.624 359 A CB -0.511 18.484 19.000 -0.009 0.000 0.822 359 A HN 0.322 nan 8.150 nan 0.000 0.444 360 K N -0.111 120.289 120.400 -0.001 0.000 2.020 360 K HA -0.184 4.134 4.320 -0.003 0.000 0.212 360 K C 2.056 178.657 176.600 0.003 0.000 1.050 360 K CA 1.592 57.879 56.287 0.000 0.000 0.929 360 K CB -0.214 32.286 32.500 -0.000 0.000 0.714 360 K HN 0.285 nan 8.250 nan 0.000 0.443 361 K N 0.659 121.061 120.400 0.003 0.000 2.044 361 K HA -0.165 4.154 4.320 -0.003 0.000 0.210 361 K C 2.257 178.862 176.600 0.007 0.000 1.049 361 K CA 1.649 57.939 56.287 0.005 0.000 0.927 361 K CB -0.507 31.997 32.500 0.006 0.000 0.713 361 K HN 0.217 nan 8.250 nan 0.000 0.443 362 A N 1.201 124.025 122.820 0.007 0.000 1.969 362 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 362 A C 2.261 179.851 177.584 0.010 0.000 1.169 362 A CA 1.442 53.485 52.037 0.010 0.000 0.635 362 A CB -0.390 18.615 19.000 0.008 0.000 0.810 362 A HN 0.220 nan 8.150 nan 0.000 0.445 363 M N -0.779 118.826 119.600 0.008 0.000 2.156 363 M HA -0.060 4.418 4.480 -0.003 0.000 0.264 363 M C 2.508 178.814 176.300 0.009 0.000 1.067 363 M CA 1.237 56.542 55.300 0.009 0.000 1.131 363 M CB -0.347 32.257 32.600 0.006 0.000 1.368 363 M HN 0.448 nan 8.290 nan 0.000 0.416 364 A N 0.673 123.498 122.820 0.007 0.000 2.019 364 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 364 A C 2.046 179.636 177.584 0.009 0.000 1.164 364 A CA 1.413 53.455 52.037 0.007 0.000 0.644 364 A CB -0.497 18.506 19.000 0.006 0.000 0.805 364 A HN 0.483 nan 8.150 nan 0.000 0.449 365 R N -1.731 118.776 120.500 0.011 0.000 2.334 365 R HA 0.277 4.615 4.340 -0.003 0.000 0.216 365 R C 1.057 177.366 176.300 0.015 0.000 0.905 365 R CA 0.682 56.790 56.100 0.013 0.000 1.064 365 R CB -0.121 30.187 30.300 0.014 0.000 1.046 365 R HN 0.421 nan 8.270 nan 0.000 0.508 366 K N 0.751 121.160 120.400 0.015 0.000 3.048 366 K HA -0.245 4.074 4.320 -0.003 0.000 0.274 366 K C 1.114 177.727 176.600 0.022 0.000 1.098 366 K CA 1.800 58.098 56.287 0.018 0.000 0.807 366 K CB -3.198 29.313 32.500 0.018 0.000 1.217 366 K HN 0.636 nan 8.250 nan 0.000 0.477 367 T N -4.418 110.149 114.554 0.021 0.000 2.857 367 T HA 0.369 4.717 4.350 -0.003 0.000 0.266 367 T C 2.311 177.026 174.700 0.026 0.000 1.048 367 T CA 1.704 63.819 62.100 0.024 0.000 1.139 367 T CB -0.261 68.621 68.868 0.023 0.000 0.874 367 T HN 2.508 nan 8.240 nan 0.000 0.455 368 G N 0.564 109.379 108.800 0.024 0.000 2.548 368 G HA2 0.164 4.122 3.960 -0.003 0.000 0.208 368 G HA3 0.164 4.122 3.960 -0.003 0.000 0.208 368 G C 0.859 175.773 174.900 0.023 0.000 1.308 368 G CA 0.151 45.267 45.100 0.025 0.000 0.924 368 G HN 1.019 nan 8.290 nan 0.000 0.540 369 A N -0.958 121.877 122.820 0.024 0.000 1.898 369 A HA 0.079 4.397 4.320 -0.003 0.000 0.216 369 A C 2.336 179.933 177.584 0.023 0.000 1.181 369 A CA 2.280 54.329 52.037 0.021 0.000 0.620 369 A CB -0.354 18.659 19.000 0.022 0.000 0.819 369 A HN 0.606 nan 8.150 nan 0.000 0.442 370 R N -0.284 120.232 120.500 0.026 0.000 2.285 370 R HA -0.064 4.274 4.340 -0.003 0.000 0.213 370 R C 1.917 178.236 176.300 0.032 0.000 1.068 370 R CA 0.914 57.031 56.100 0.029 0.000 1.004 370 R CB -0.926 29.391 30.300 0.028 0.000 0.873 370 R HN 0.524 nan 8.270 nan 0.000 0.467 371 G N -0.017 108.800 108.800 0.029 0.000 2.880 371 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.209 371 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.209 371 G C 1.472 176.389 174.900 0.029 0.000 1.157 371 G CA -0.247 44.870 45.100 0.029 0.000 0.779 371 G HN 0.150 nan 8.290 nan 0.000 0.539 372 L N -0.159 121.080 121.223 0.027 0.000 2.027 372 L HA -0.024 4.314 4.340 -0.003 0.000 0.206 372 L C 2.901 179.795 176.870 0.040 0.000 1.074 372 L CA 1.291 56.144 54.840 0.022 0.000 0.745 372 L CB -0.324 41.741 42.059 0.011 0.000 0.898 372 L HN 0.215 nan 8.230 nan 0.000 0.433 373 R N 0.443 120.982 120.500 0.065 0.000 2.091 373 R HA -0.207 4.131 4.340 -0.003 0.000 0.238 373 R C 2.542 178.909 176.300 0.112 0.000 1.136 373 R CA 1.977 58.148 56.100 0.118 0.000 0.959 373 R CB -0.282 30.089 30.300 0.118 0.000 0.856 373 R HN 0.447 nan 8.270 nan 0.000 0.437 374 S N 0.090 115.835 115.700 0.075 0.000 2.419 374 S HA -0.129 4.339 4.470 -0.003 0.000 0.235 374 S C 1.974 176.603 174.600 0.049 0.000 1.019 374 S CA 1.325 59.563 58.200 0.064 0.000 0.982 374 S CB -0.408 62.819 63.200 0.046 0.000 0.789 374 S HN 0.440 nan 8.310 nan 0.000 0.490 375 I N 1.005 121.597 120.570 0.037 0.000 2.333 375 I HA -0.052 4.116 4.170 -0.003 0.000 0.246 375 I C 2.396 178.518 176.117 0.009 0.000 1.106 375 I CA 0.754 62.067 61.300 0.021 0.000 1.411 375 I CB -0.413 37.595 38.000 0.014 0.000 1.082 375 I HN 0.206 nan 8.210 nan 0.000 0.420 376 V N 0.903 120.814 119.914 -0.004 0.000 2.358 376 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 376 V C 2.475 178.503 176.094 -0.111 0.000 1.047 376 V CA 1.998 64.251 62.300 -0.078 0.000 1.035 376 V CB -0.731 30.998 31.823 -0.157 0.000 0.658 376 V HN 0.478 nan 8.190 nan 0.000 0.452 377 E N 0.657 120.867 120.200 0.016 0.000 2.085 377 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 377 E C 2.169 178.808 176.600 0.065 0.000 0.994 377 E CA 1.535 58.001 56.400 0.110 0.000 0.801 377 E CB -0.228 29.587 29.700 0.191 0.000 0.743 377 E HN 0.574 nan 8.360 nan 0.000 0.453 378 A N 0.693 123.537 122.820 0.041 0.000 2.014 378 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 378 A C 2.265 179.861 177.584 0.019 0.000 1.163 378 A CA 1.379 53.434 52.037 0.030 0.000 0.652 378 A CB -0.414 18.600 19.000 0.023 0.000 0.808 378 A HN 0.398 nan 8.150 nan 0.000 0.449 379 A N -0.694 122.128 122.820 0.004 0.000 2.016 379 A HA 0.242 4.560 4.320 -0.003 0.000 0.217 379 A C 1.801 179.386 177.584 0.001 0.000 1.162 379 A CA 1.059 53.094 52.037 -0.004 0.000 0.662 379 A CB -0.265 18.727 19.000 -0.012 0.000 0.812 379 A HN 0.445 nan 8.150 nan 0.000 0.450 380 L N -1.071 120.158 121.223 0.010 0.000 2.693 380 L HA 0.165 4.503 4.340 -0.003 0.000 0.235 380 L C 1.972 178.931 176.870 0.148 0.000 1.127 380 L CA -0.182 54.707 54.840 0.082 0.000 0.914 380 L CB -0.089 42.009 42.059 0.066 0.000 1.193 380 L HN 0.310 nan 8.230 nan 0.000 0.502 381 L N 0.895 122.181 121.223 0.106 0.000 1.956 381 L HA -0.250 4.088 4.340 -0.003 0.000 0.216 381 L C 2.028 178.971 176.870 0.121 0.000 1.073 381 L CA 2.145 57.050 54.840 0.108 0.000 0.762 381 L CB -0.506 41.587 42.059 0.057 0.000 0.889 381 L HN 0.182 nan 8.230 nan 0.000 0.433 382 D N -1.063 119.392 120.400 0.092 0.000 2.116 382 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 382 D C 2.083 178.485 176.300 0.170 0.000 0.998 382 D CA 2.017 56.092 54.000 0.124 0.000 0.836 382 D CB -0.470 40.379 40.800 0.081 0.000 0.951 382 D HN 0.435 nan 8.370 nan 0.000 0.449 383 T N 0.656 115.294 114.554 0.140 0.000 2.684 383 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 383 T C 2.076 176.834 174.700 0.097 0.000 1.036 383 T CA 1.154 63.340 62.100 0.143 0.000 1.148 383 T CB -0.200 68.790 68.868 0.205 0.000 0.863 383 T HN 0.199 nan 8.240 nan 0.000 0.436 384 M N -0.393 119.267 119.600 0.099 0.000 2.394 384 M HA 0.003 4.481 4.480 -0.003 0.000 0.264 384 M C 2.108 178.422 176.300 0.025 0.000 1.073 384 M CA 1.171 56.445 55.300 -0.043 0.000 1.111 384 M CB -0.335 32.281 32.600 0.025 0.000 1.401 384 M HN 0.268 nan 8.290 nan 0.000 0.448 385 Y N 2.058 122.348 120.300 -0.017 0.000 2.184 385 Y HA -0.199 4.349 4.550 -0.003 0.000 0.290 385 Y C 1.366 177.256 175.900 -0.015 0.000 1.129 385 Y CA 1.964 60.058 58.100 -0.010 0.000 1.144 385 Y CB -0.076 38.389 38.460 0.009 0.000 0.995 385 Y HN 0.363 nan 8.280 nan 0.000 0.513 386 D N -0.756 119.599 120.400 -0.074 0.000 2.424 386 D HA 0.035 4.673 4.640 -0.003 0.000 0.220 386 D C 1.535 177.786 176.300 -0.082 0.000 1.150 386 D CA 0.090 53.997 54.000 -0.154 0.000 0.831 386 D CB -0.327 40.448 40.800 -0.041 0.000 0.981 386 D HN 0.350 nan 8.370 nan 0.000 0.500 387 L N 0.935 122.109 121.223 -0.082 0.000 2.044 387 L HA 0.172 4.510 4.340 -0.003 0.000 0.205 387 L C -0.943 175.877 176.870 -0.084 0.000 1.075 387 L CA 1.592 56.386 54.840 -0.077 0.000 0.747 387 L CB -1.173 40.792 42.059 -0.155 0.000 0.903 387 L HN -0.112 nan 8.230 nan 0.000 0.435 388 P HA -0.038 nan 4.420 nan 0.000 0.231 388 P C 1.236 178.490 177.300 -0.077 0.000 1.158 388 P CA 1.179 64.224 63.100 -0.093 0.000 0.763 388 P CB -0.005 31.632 31.700 -0.105 0.000 0.805 389 S N -1.304 114.346 115.700 -0.084 0.000 2.486 389 S HA 0.158 4.626 4.470 -0.003 0.000 0.220 389 S C 1.044 175.624 174.600 -0.034 0.000 1.011 389 S CA 0.309 58.468 58.200 -0.069 0.000 0.921 389 S CB -0.340 62.804 63.200 -0.094 0.000 0.785 389 S HN 0.205 nan 8.310 nan 0.000 0.517 390 M N 1.378 120.971 119.600 -0.012 0.000 2.762 390 M HA 0.629 5.108 4.480 -0.003 0.000 0.306 390 M C -1.158 175.170 176.300 0.046 0.000 1.223 390 M CA -0.824 54.492 55.300 0.027 0.000 0.896 390 M CB 1.253 33.896 32.600 0.071 0.000 1.684 390 M HN -0.162 nan 8.290 nan 0.000 0.491 391 E N 1.658 121.905 120.200 0.079 0.000 2.267 391 E HA 0.427 4.775 4.350 -0.003 0.000 0.248 391 E C -2.098 174.607 176.600 0.175 0.000 0.899 391 E CA -0.561 55.892 56.400 0.088 0.000 0.764 391 E CB 1.105 30.837 29.700 0.052 0.000 1.227 391 E HN 0.742 nan 8.360 nan 0.000 0.421 392 D N 1.152 121.641 120.400 0.147 0.000 2.523 392 D HA 0.239 4.877 4.640 -0.003 0.000 0.236 392 D C 0.691 177.011 176.300 0.034 0.000 1.094 392 D CA -1.035 53.039 54.000 0.124 0.000 0.942 392 D CB 1.382 42.163 40.800 -0.032 0.000 1.447 392 D HN 0.067 nan 8.370 nan 0.000 0.479 393 V N -0.404 119.507 119.914 -0.005 0.000 2.407 393 V HA -0.009 4.109 4.120 -0.003 0.000 0.245 393 V C 0.897 176.982 176.094 -0.014 0.000 1.041 393 V CA 1.939 64.238 62.300 -0.002 0.000 1.040 393 V CB -0.921 30.900 31.823 -0.004 0.000 0.671 393 V HN 0.823 nan 8.190 nan 0.000 0.455 394 E N -1.041 119.124 120.200 -0.058 0.000 2.423 394 E HA 0.668 5.017 4.350 -0.003 0.000 0.280 394 E C -0.912 175.634 176.600 -0.090 0.000 1.030 394 E CA -0.733 55.638 56.400 -0.050 0.000 0.812 394 E CB 1.737 31.405 29.700 -0.053 0.000 1.313 394 E HN 0.019 nan 8.360 nan 0.000 0.456 395 K N 0.546 120.896 120.400 -0.084 0.000 2.316 395 K HA 0.673 4.991 4.320 -0.003 0.000 0.251 395 K C -1.098 175.379 176.600 -0.205 0.000 0.934 395 K CA -0.584 55.629 56.287 -0.125 0.000 0.802 395 K CB 1.977 34.438 32.500 -0.065 0.000 1.171 395 K HN 0.408 nan 8.250 nan 0.000 0.426 396 V N 2.053 121.848 119.914 -0.199 0.000 2.443 396 V HA 0.385 4.503 4.120 -0.003 0.000 0.293 396 V C -0.421 175.533 176.094 -0.233 0.000 1.021 396 V CA -1.113 61.057 62.300 -0.217 0.000 0.848 396 V CB 1.514 33.252 31.823 -0.142 0.000 0.998 396 V HN 0.609 nan 8.190 nan 0.000 0.424 397 V N 6.684 126.392 119.914 -0.344 0.000 2.385 397 V HA 0.443 4.561 4.120 -0.003 0.000 0.269 397 V C 0.300 176.301 176.094 -0.155 0.000 1.043 397 V CA -0.167 61.954 62.300 -0.298 0.000 0.906 397 V CB 0.920 32.429 31.823 -0.523 0.000 0.995 397 V HN 0.766 nan 8.190 nan 0.000 0.467 398 I N 1.613 122.128 120.570 -0.092 0.000 3.076 398 I HA 0.570 4.738 4.170 -0.003 0.000 0.313 398 I C 1.196 177.299 176.117 -0.023 0.000 1.053 398 I CA -0.857 60.415 61.300 -0.046 0.000 1.048 398 I CB 1.448 39.423 38.000 -0.041 0.000 1.264 398 I HN 0.545 nan 8.210 nan 0.000 0.498 399 D N 1.363 121.758 120.400 -0.008 0.000 2.218 399 D HA -0.273 4.365 4.640 -0.003 0.000 0.204 399 D C 1.414 177.711 176.300 -0.005 0.000 0.976 399 D CA 1.698 55.698 54.000 -0.000 0.000 0.853 399 D CB -0.345 40.456 40.800 0.001 0.000 0.939 399 D HN 0.858 nan 8.370 nan 0.000 0.481 400 E N 0.517 120.711 120.200 -0.010 0.000 2.274 400 E HA -0.058 4.290 4.350 -0.003 0.000 0.194 400 E C 1.597 178.191 176.600 -0.011 0.000 0.996 400 E CA 0.702 57.096 56.400 -0.009 0.000 0.840 400 E CB -0.132 29.562 29.700 -0.010 0.000 0.772 400 E HN 0.083 nan 8.360 nan 0.000 0.491 401 S N 0.565 116.255 115.700 -0.018 0.000 2.387 401 S HA -0.062 4.406 4.470 -0.003 0.000 0.226 401 S C 2.001 176.594 174.600 -0.012 0.000 1.026 401 S CA 0.967 59.155 58.200 -0.020 0.000 0.972 401 S CB 0.061 63.236 63.200 -0.042 0.000 0.814 401 S HN 0.156 nan 8.310 nan 0.000 0.477 402 V N 1.296 121.206 119.914 -0.006 0.000 2.283 402 V HA 0.006 4.124 4.120 -0.003 0.000 0.239 402 V C 2.116 178.212 176.094 0.003 0.000 1.035 402 V CA 1.070 63.372 62.300 0.004 0.000 1.018 402 V CB -0.568 31.265 31.823 0.016 0.000 0.658 402 V HN 0.311 nan 8.190 nan 0.000 0.459 403 I N 0.524 121.096 120.570 0.003 0.000 2.118 403 I HA -0.275 3.894 4.170 -0.003 0.000 0.241 403 I C 2.057 178.175 176.117 0.001 0.000 1.070 403 I CA 2.204 63.505 61.300 0.002 0.000 1.327 403 I CB -0.212 37.788 38.000 0.001 0.000 1.034 403 I HN 0.349 nan 8.210 nan 0.000 0.405 404 D N -0.680 119.720 120.400 0.000 0.000 2.355 404 D HA 0.086 4.724 4.640 -0.003 0.000 0.206 404 D C 1.696 177.996 176.300 0.001 0.000 1.010 404 D CA 0.970 54.970 54.000 0.000 0.000 0.875 404 D CB 0.326 41.126 40.800 -0.001 0.000 0.966 404 D HN 0.431 nan 8.370 nan 0.000 0.512 405 G N 1.683 110.483 108.800 0.000 0.000 2.180 405 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.263 405 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.263 405 G C 1.092 175.992 174.900 0.002 0.000 0.989 405 G CA 1.319 46.420 45.100 0.001 0.000 0.692 405 G HN 0.553 nan 8.290 nan 0.000 0.526 406 Q N 0.156 119.957 119.800 0.001 0.000 2.016 406 Q HA 0.063 4.401 4.340 -0.003 0.000 0.200 406 Q C 1.633 177.634 176.000 0.002 0.000 0.978 406 Q CA 1.529 57.333 55.803 0.002 0.000 0.833 406 Q CB -0.371 28.367 28.738 0.000 0.000 0.895 406 Q HN 1.115 nan 8.270 nan 0.000 0.427 407 S N 0.251 115.951 115.700 -0.001 0.000 2.608 407 S HA 0.375 4.843 4.470 -0.003 0.000 0.291 407 S C -0.371 174.228 174.600 -0.002 0.000 1.146 407 S CA -1.091 57.109 58.200 -0.000 0.000 1.043 407 S CB 1.900 65.097 63.200 -0.004 0.000 1.037 407 S HN 0.189 nan 8.310 nan 0.000 0.520 408 E N 1.440 121.642 120.200 0.003 0.000 2.349 408 E HA 0.409 4.757 4.350 -0.003 0.000 0.265 408 E C -2.374 174.219 176.600 -0.013 0.000 1.064 408 E CA -2.105 54.297 56.400 0.004 0.000 0.886 408 E CB -0.077 29.636 29.700 0.021 0.000 1.036 408 E HN 0.464 nan 8.360 nan 0.000 0.413 409 P HA -0.002 nan 4.420 nan 0.000 0.267 409 P C -0.220 177.047 177.300 -0.055 0.000 1.201 409 P CA 0.177 63.241 63.100 -0.060 0.000 0.775 409 P CB 0.391 32.045 31.700 -0.076 0.000 0.854 410 L N 2.147 123.321 121.223 -0.081 0.000 2.416 410 L HA 0.149 4.487 4.340 -0.003 0.000 0.272 410 L C 0.077 176.872 176.870 -0.125 0.000 1.161 410 L CA -0.251 54.538 54.840 -0.085 0.000 0.845 410 L CB -0.175 41.832 42.059 -0.088 0.000 1.119 410 L HN 0.198 nan 8.230 nan 0.000 0.464 411 L N 4.907 126.031 121.223 -0.166 0.000 2.305 411 L HA 0.469 4.807 4.340 -0.003 0.000 0.284 411 L C -0.217 176.291 176.870 -0.603 0.000 1.013 411 L CA -0.091 54.535 54.840 -0.356 0.000 0.819 411 L CB 1.549 43.406 42.059 -0.337 0.000 1.227 411 L HN 0.309 nan 8.230 nan 0.000 0.417 412 I N 3.678 123.914 120.570 -0.558 0.000 2.404 412 I HA 0.397 4.565 4.170 -0.003 0.000 0.293 412 I C -0.212 175.595 176.117 -0.517 0.000 0.992 412 I CA -0.715 60.316 61.300 -0.449 0.000 1.149 412 I CB 0.964 38.847 38.000 -0.194 0.000 1.315 412 I HN 0.460 nan 8.210 nan 0.000 0.446 413 Y N 0.000 120.303 120.300 0.005 0.000 2.660 413 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 413 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 413 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758