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 2c89_1_D DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.559 174.700 -0.235 0.000 1.109 45 T CA 0.000 62.040 62.100 -0.101 0.000 1.349 45 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 46 Y N 3.421 123.681 120.300 -0.066 0.000 2.369 46 Y HA 0.465 5.015 4.550 -0.001 0.000 0.337 46 Y C 0.741 176.554 175.900 -0.145 0.000 0.961 46 Y CA -0.689 57.358 58.100 -0.088 0.000 1.186 46 Y CB 1.526 39.942 38.460 -0.073 0.000 1.139 46 Y HN 0.673 nan 8.280 nan 0.000 0.494 47 Q N 3.226 122.952 119.800 -0.124 0.000 2.247 47 Q HA -0.025 4.314 4.340 -0.001 0.000 0.288 47 Q C -0.460 175.331 176.000 -0.350 0.000 1.079 47 Q CA 0.285 55.898 55.803 -0.316 0.000 0.932 47 Q CB 0.470 28.881 28.738 -0.545 0.000 1.133 47 Q HN 0.706 nan 8.270 nan 0.000 0.377 48 E N 4.753 124.784 120.200 -0.282 0.000 2.114 48 E HA 0.203 4.552 4.350 -0.001 0.000 0.266 48 E C -1.279 175.202 176.600 -0.198 0.000 0.896 48 E CA -0.735 55.591 56.400 -0.123 0.000 0.750 48 E CB 0.547 30.272 29.700 0.042 0.000 1.121 48 E HN 0.533 nan 8.360 nan 0.000 0.413 49 F N 2.626 122.587 119.950 0.018 0.000 2.504 49 F HA 0.070 4.597 4.527 -0.000 0.000 0.369 49 F C 1.738 177.545 175.800 0.012 0.000 1.082 49 F CA 0.232 58.224 58.000 -0.013 0.000 1.216 49 F CB 1.229 40.208 39.000 -0.036 0.000 1.108 49 F HN 0.483 nan 8.300 nan 0.000 0.554 50 T N -1.387 113.254 114.554 0.145 0.000 3.044 50 T HA 0.213 4.562 4.350 -0.001 0.000 0.260 50 T C -0.152 174.586 174.700 0.064 0.000 1.019 50 T CA -0.284 61.860 62.100 0.073 0.000 0.921 50 T CB -0.761 68.128 68.868 0.035 0.000 1.053 50 T HN 0.605 nan 8.240 nan 0.000 0.533 51 N N -0.699 118.060 118.700 0.098 0.000 2.308 51 N HA 0.480 5.219 4.740 -0.001 0.000 0.283 51 N C 0.239 175.790 175.510 0.068 0.000 1.105 51 N CA -1.007 52.082 53.050 0.065 0.000 0.840 51 N CB 0.977 39.495 38.487 0.052 0.000 1.633 51 N HN -0.101 nan 8.380 nan 0.000 0.476 52 I N 0.164 120.757 120.570 0.037 0.000 2.286 52 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 52 I C 1.001 177.131 176.117 0.021 0.000 1.115 52 I CA 1.156 62.472 61.300 0.026 0.000 1.392 52 I CB -0.175 37.834 38.000 0.015 0.000 1.065 52 I HN 0.651 nan 8.210 nan 0.000 0.418 53 D N 0.307 120.723 120.400 0.027 0.000 2.117 53 D HA -0.232 4.407 4.640 -0.001 0.000 0.197 53 D C 2.073 178.389 176.300 0.028 0.000 0.987 53 D CA 1.142 55.157 54.000 0.024 0.000 0.829 53 D CB -0.265 40.551 40.800 0.026 0.000 0.961 53 D HN 0.394 nan 8.370 nan 0.000 0.460 54 Q N 0.243 120.077 119.800 0.058 0.000 2.050 54 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 54 Q C 2.066 178.060 176.000 -0.010 0.000 0.980 54 Q CA 1.689 57.554 55.803 0.103 0.000 0.840 54 Q CB -0.068 28.795 28.738 0.209 0.000 0.898 54 Q HN 0.206 nan 8.270 nan 0.000 0.424 55 A N 1.109 123.845 122.820 -0.141 0.000 1.883 55 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 55 A C 2.033 179.449 177.584 -0.278 0.000 1.186 55 A CA 1.794 53.520 52.037 -0.519 0.000 0.624 55 A CB -0.586 18.249 19.000 -0.275 0.000 0.822 55 A HN 0.365 nan 8.150 nan 0.000 0.444 56 K N -0.509 119.834 120.400 -0.095 0.000 2.097 56 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 56 K C 2.169 178.699 176.600 -0.116 0.000 1.050 56 K CA 1.075 57.339 56.287 -0.038 0.000 0.938 56 K CB -0.289 32.230 32.500 0.033 0.000 0.718 56 K HN 0.385 nan 8.250 nan 0.000 0.442 57 A N 0.404 123.186 122.820 -0.064 0.000 1.902 57 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 57 A C 1.896 179.436 177.584 -0.074 0.000 1.181 57 A CA 1.369 53.379 52.037 -0.046 0.000 0.623 57 A CB -0.978 18.031 19.000 0.015 0.000 0.818 57 A HN 0.698 nan 8.150 nan 0.000 0.443 58 W N 0.646 121.784 121.300 -0.271 0.000 2.379 58 W HA -0.026 4.633 4.660 -0.001 0.000 0.307 58 W C 2.224 178.496 176.519 -0.413 0.000 1.200 58 W CA 1.990 59.178 57.345 -0.263 0.000 1.297 58 W CB -0.475 28.813 29.460 -0.287 0.000 1.140 58 W HN 0.256 nan 8.180 nan 0.000 0.507 59 G N 0.478 108.947 108.800 -0.552 0.000 2.418 59 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 59 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 59 G C 1.433 175.709 174.900 -1.041 0.000 1.158 59 G CA 1.280 45.499 45.100 -1.469 0.000 0.771 59 G HN 0.237 nan 8.290 nan 0.000 0.545 60 N N 1.222 119.574 118.700 -0.581 0.000 2.166 60 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 60 N C 2.469 177.842 175.510 -0.228 0.000 1.019 60 N CA 1.245 54.170 53.050 -0.209 0.000 0.856 60 N CB -0.449 37.979 38.487 -0.099 0.000 0.993 60 N HN 0.321 nan 8.380 nan 0.000 0.426 61 A N 1.191 123.818 122.820 -0.322 0.000 1.898 61 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 61 A C 2.114 179.453 177.584 -0.409 0.000 1.181 61 A CA 1.099 52.951 52.037 -0.309 0.000 0.620 61 A CB -0.326 18.502 19.000 -0.287 0.000 0.819 61 A HN 0.140 nan 8.150 nan 0.000 0.442 62 Q N -1.359 118.078 119.800 -0.605 0.000 2.084 62 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 62 Q C 1.890 177.402 176.000 -0.814 0.000 0.978 62 Q CA 1.845 57.281 55.803 -0.612 0.000 0.844 62 Q CB -0.859 27.463 28.738 -0.694 0.000 0.898 62 Q HN 0.851 nan 8.270 nan 0.000 0.426 63 Y N 1.689 121.473 120.300 -0.860 0.000 2.274 63 Y HA -0.163 4.387 4.550 -0.001 0.000 0.290 63 Y C 2.219 177.710 175.900 -0.681 0.000 1.145 63 Y CA 1.584 59.050 58.100 -1.058 0.000 1.203 63 Y CB -0.003 38.233 38.460 -0.374 0.000 0.984 63 Y HN 0.030 nan 8.280 nan 0.000 0.533 64 K N 0.354 120.460 120.400 -0.490 0.000 2.280 64 K HA -0.163 4.157 4.320 -0.001 0.000 0.202 64 K C 1.466 177.856 176.600 -0.350 0.000 1.047 64 K CA 1.445 57.518 56.287 -0.357 0.000 0.942 64 K CB -0.011 32.376 32.500 -0.188 0.000 0.739 64 K HN 0.281 nan 8.250 nan 0.000 0.457 65 K N -0.835 119.344 120.400 -0.368 0.000 2.393 65 K HA 0.004 4.323 4.320 -0.001 0.000 0.193 65 K C 1.226 177.794 176.600 -0.053 0.000 1.026 65 K CA 0.100 56.278 56.287 -0.182 0.000 1.064 65 K CB 0.222 32.648 32.500 -0.124 0.000 0.833 65 K HN 0.061 nan 8.250 nan 0.000 0.521 66 Y N 0.655 120.790 120.300 -0.275 0.000 2.130 66 Y HA 0.030 4.580 4.550 -0.001 0.000 0.287 66 Y C 1.799 177.580 175.900 -0.199 0.000 1.124 66 Y CA 0.796 58.754 58.100 -0.237 0.000 1.118 66 Y CB -0.915 37.358 38.460 -0.312 0.000 0.994 66 Y HN 0.211 nan 8.280 nan 0.000 0.497 67 G N 0.818 109.572 108.800 -0.076 0.000 2.314 67 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.292 67 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.292 67 G C -0.117 174.759 174.900 -0.040 0.000 1.059 67 G CA 0.132 45.189 45.100 -0.071 0.000 0.982 67 G HN 0.258 nan 8.290 nan 0.000 0.505 68 L N 0.798 122.002 121.223 -0.032 0.000 2.461 68 L HA 0.366 4.706 4.340 -0.001 0.000 0.272 68 L C 1.675 178.541 176.870 -0.006 0.000 1.197 68 L CA 0.221 55.052 54.840 -0.015 0.000 0.836 68 L CB 0.688 42.758 42.059 0.018 0.000 1.105 68 L HN 0.588 nan 8.230 nan 0.000 0.477 69 S N 1.823 117.518 115.700 -0.010 0.000 2.617 69 S HA 0.058 4.528 4.470 -0.001 0.000 0.259 69 S C 0.894 175.498 174.600 0.008 0.000 1.301 69 S CA -0.334 57.865 58.200 -0.002 0.000 0.984 69 S CB 1.061 64.258 63.200 -0.004 0.000 0.954 69 S HN 0.682 nan 8.310 nan 0.000 0.572 70 K N 0.604 121.010 120.400 0.010 0.000 2.057 70 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 70 K C 2.193 178.802 176.600 0.014 0.000 1.050 70 K CA 1.681 57.977 56.287 0.015 0.000 0.935 70 K CB -0.693 31.815 32.500 0.013 0.000 0.715 70 K HN 0.601 nan 8.250 nan 0.000 0.439 71 S N 0.870 116.576 115.700 0.011 0.000 2.382 71 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 71 S C 1.646 176.250 174.600 0.006 0.000 1.027 71 S CA 1.474 59.681 58.200 0.012 0.000 0.991 71 S CB -0.272 62.935 63.200 0.012 0.000 0.823 71 S HN 0.403 nan 8.310 nan 0.000 0.469 72 E N 1.182 121.380 120.200 -0.004 0.000 2.072 72 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 72 E C 2.067 178.654 176.600 -0.022 0.000 0.985 72 E CA 0.867 57.251 56.400 -0.026 0.000 0.801 72 E CB -0.083 29.589 29.700 -0.046 0.000 0.750 72 E HN 0.429 nan 8.360 nan 0.000 0.452 73 K N 0.873 121.277 120.400 0.006 0.000 2.097 73 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 73 K C 1.984 178.595 176.600 0.020 0.000 1.049 73 K CA 1.245 57.547 56.287 0.025 0.000 0.933 73 K CB 0.015 32.544 32.500 0.048 0.000 0.717 73 K HN 0.150 nan 8.250 nan 0.000 0.442 74 E N 0.295 120.507 120.200 0.020 0.000 2.158 74 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 74 E C 2.052 178.673 176.600 0.035 0.000 0.982 74 E CA 0.743 57.160 56.400 0.029 0.000 0.823 74 E CB -0.004 29.713 29.700 0.028 0.000 0.766 74 E HN 0.313 nan 8.360 nan 0.000 0.468 75 A N 1.498 124.331 122.820 0.021 0.000 1.898 75 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 75 A C 2.174 179.773 177.584 0.025 0.000 1.181 75 A CA 0.943 52.993 52.037 0.023 0.000 0.620 75 A CB -0.506 18.495 19.000 0.002 0.000 0.819 75 A HN 0.109 nan 8.150 nan 0.000 0.442 76 I N -0.605 119.961 120.570 -0.006 0.000 2.315 76 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 76 I C 2.320 178.490 176.117 0.089 0.000 1.117 76 I CA 0.814 62.114 61.300 -0.000 0.000 1.404 76 I CB -0.223 37.744 38.000 -0.055 0.000 1.071 76 I HN 0.143 nan 8.210 nan 0.000 0.419 77 V N -0.088 119.871 119.914 0.074 0.000 2.295 77 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 77 V C 2.613 178.793 176.094 0.144 0.000 1.049 77 V CA 2.316 64.683 62.300 0.112 0.000 1.024 77 V CB -0.534 31.341 31.823 0.086 0.000 0.648 77 V HN 0.473 nan 8.190 nan 0.000 0.447 78 S N -1.397 114.366 115.700 0.106 0.000 2.382 78 S HA -0.258 4.212 4.470 -0.001 0.000 0.228 78 S C 1.981 176.624 174.600 0.072 0.000 1.027 78 S CA 1.864 60.111 58.200 0.079 0.000 0.991 78 S CB -0.461 62.778 63.200 0.065 0.000 0.823 78 S HN 0.683 nan 8.310 nan 0.000 0.469 79 Y N 2.587 122.882 120.300 -0.009 0.000 2.181 79 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 79 Y C 2.678 178.582 175.900 0.007 0.000 1.146 79 Y CA 2.372 60.458 58.100 -0.024 0.000 1.164 79 Y CB -1.016 37.386 38.460 -0.096 0.000 0.982 79 Y HN 0.486 nan 8.280 nan 0.000 0.515 80 T N -2.082 112.522 114.554 0.084 0.000 2.962 80 T HA -0.131 4.219 4.350 -0.001 0.000 0.270 80 T C 1.562 176.226 174.700 -0.058 0.000 1.088 80 T CA 1.500 63.626 62.100 0.043 0.000 1.127 80 T CB -0.260 68.724 68.868 0.194 0.000 0.883 80 T HN 0.392 nan 8.240 nan 0.000 0.493 81 K N 1.085 121.431 120.400 -0.090 0.000 2.166 81 K HA 0.175 4.494 4.320 -0.001 0.000 0.201 81 K C 1.334 177.814 176.600 -0.201 0.000 1.052 81 K CA 0.858 57.014 56.287 -0.217 0.000 0.969 81 K CB 0.255 32.631 32.500 -0.207 0.000 0.761 81 K HN 0.232 nan 8.250 nan 0.000 0.459 82 S N 0.453 116.038 115.700 -0.191 0.000 2.711 82 S HA 0.287 4.756 4.470 -0.001 0.000 0.247 82 S C 0.915 175.372 174.600 -0.238 0.000 1.079 82 S CA -0.226 57.873 58.200 -0.168 0.000 1.050 82 S CB 0.994 64.138 63.200 -0.094 0.000 0.885 82 S HN 0.289 nan 8.310 nan 0.000 0.498 83 A N 2.308 124.876 122.820 -0.421 0.000 1.858 83 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 83 A C 2.352 179.820 177.584 -0.193 0.000 1.190 83 A CA 2.127 53.787 52.037 -0.629 0.000 0.617 83 A CB -1.118 17.401 19.000 -0.803 0.000 0.827 83 A HN 0.648 nan 8.150 nan 0.000 0.443 84 S N -0.625 115.005 115.700 -0.117 0.000 2.383 84 S HA -0.235 4.235 4.470 -0.001 0.000 0.229 84 S C 1.906 176.501 174.600 -0.008 0.000 1.030 84 S CA 1.747 59.933 58.200 -0.024 0.000 1.002 84 S CB -0.396 62.792 63.200 -0.020 0.000 0.829 84 S HN 0.645 nan 8.310 nan 0.000 0.467 85 E N 0.384 120.560 120.200 -0.039 0.000 2.076 85 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 85 E C 2.050 178.634 176.600 -0.028 0.000 0.979 85 E CA 1.094 57.471 56.400 -0.038 0.000 0.807 85 E CB -0.161 29.504 29.700 -0.058 0.000 0.761 85 E HN 0.669 nan 8.360 nan 0.000 0.454 86 I N 1.643 122.219 120.570 0.010 0.000 2.179 86 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 86 I C 2.059 178.272 176.117 0.161 0.000 1.088 86 I CA 0.831 62.183 61.300 0.087 0.000 1.357 86 I CB -0.259 37.870 38.000 0.216 0.000 1.051 86 I HN 0.071 nan 8.210 nan 0.000 0.409 87 N N 1.059 119.883 118.700 0.207 0.000 2.188 87 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 87 N C 1.893 177.498 175.510 0.158 0.000 1.018 87 N CA 1.520 54.712 53.050 0.236 0.000 0.858 87 N CB -0.689 37.954 38.487 0.259 0.000 0.989 87 N HN 0.420 nan 8.380 nan 0.000 0.426 88 G N 1.132 109.989 108.800 0.095 0.000 2.408 88 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 88 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 88 G C 1.627 176.551 174.900 0.041 0.000 1.150 88 G CA 0.533 45.673 45.100 0.066 0.000 0.776 88 G HN 0.297 nan 8.290 nan 0.000 0.542 89 K N -0.271 120.117 120.400 -0.018 0.000 2.097 89 K HA 0.133 4.452 4.320 -0.001 0.000 0.205 89 K C 2.481 179.151 176.600 0.117 0.000 1.050 89 K CA 0.495 56.720 56.287 -0.103 0.000 0.938 89 K CB -0.220 31.980 32.500 -0.500 0.000 0.718 89 K HN 0.256 nan 8.250 nan 0.000 0.442 90 L N 0.523 121.868 121.223 0.203 0.000 2.056 90 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 90 L C 2.519 179.478 176.870 0.149 0.000 1.078 90 L CA 1.256 56.266 54.840 0.283 0.000 0.749 90 L CB -0.279 41.939 42.059 0.264 0.000 0.901 90 L HN 0.128 nan 8.230 nan 0.000 0.433 91 R N -0.453 120.145 120.500 0.162 0.000 2.066 91 R HA -0.214 4.125 4.340 -0.001 0.000 0.232 91 R C 2.303 178.628 176.300 0.041 0.000 1.131 91 R CA 1.607 57.806 56.100 0.165 0.000 0.955 91 R CB -0.345 30.066 30.300 0.185 0.000 0.851 91 R HN 0.391 nan 8.270 nan 0.000 0.432 92 Q N 0.593 120.425 119.800 0.053 0.000 2.135 92 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 92 Q C 0.853 176.854 176.000 0.001 0.000 0.981 92 Q CA 1.449 57.272 55.803 0.033 0.000 0.856 92 Q CB 0.174 28.938 28.738 0.043 0.000 0.902 92 Q HN 0.314 nan 8.270 nan 0.000 0.425 93 N N 0.016 118.723 118.700 0.013 0.000 2.203 93 N HA 0.063 4.802 4.740 -0.001 0.000 0.207 93 N C -0.764 174.625 175.510 -0.200 0.000 1.130 93 N CA 0.126 53.167 53.050 -0.015 0.000 0.861 93 N CB 0.690 39.271 38.487 0.157 0.000 1.005 93 N HN 0.180 nan 8.380 nan 0.000 0.507 94 K N 0.115 120.239 120.400 -0.460 0.000 3.077 94 K HA -0.230 4.089 4.320 -0.001 0.000 0.264 94 K C 0.750 176.889 176.600 -0.768 0.000 1.008 94 K CA 0.469 56.060 56.287 -1.160 0.000 0.740 94 K CB -1.738 30.348 32.500 -0.690 0.000 1.273 94 K HN 0.474 nan 8.250 nan 0.000 0.477 95 G N -1.447 107.146 108.800 -0.345 0.000 2.175 95 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 95 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 95 G C 0.122 174.956 174.900 -0.111 0.000 0.982 95 G CA 0.014 45.098 45.100 -0.027 0.000 0.641 95 G HN 0.257 nan 8.290 nan 0.000 0.527 96 V N 2.237 122.037 119.914 -0.190 0.000 2.385 96 V HA 0.524 4.644 4.120 -0.001 0.000 0.269 96 V C 1.545 177.330 176.094 -0.515 0.000 1.043 96 V CA 0.132 62.281 62.300 -0.251 0.000 0.906 96 V CB 1.143 32.856 31.823 -0.184 0.000 0.995 96 V HN 0.563 nan 8.190 nan 0.000 0.467 97 I N 0.835 121.052 120.570 -0.588 0.000 4.070 97 I HA 0.265 4.434 4.170 -0.001 0.000 0.328 97 I C 1.494 177.182 176.117 -0.716 0.000 1.298 97 I CA 0.474 61.121 61.300 -1.090 0.000 1.173 97 I CB 0.002 37.681 38.000 -0.535 0.000 1.051 97 I HN 0.485 nan 8.210 nan 0.000 0.409 98 N N 2.215 120.693 118.700 -0.369 0.000 2.571 98 N HA 0.010 4.749 4.740 -0.001 0.000 0.189 98 N C 1.630 177.072 175.510 -0.114 0.000 1.154 98 N CA 1.057 53.999 53.050 -0.180 0.000 0.907 98 N CB 0.307 38.726 38.487 -0.114 0.000 0.977 98 N HN 0.644 nan 8.380 nan 0.000 0.449 99 G N -0.823 107.889 108.800 -0.145 0.000 2.838 99 G HA2 0.027 3.986 3.960 -0.001 0.000 0.210 99 G HA3 0.027 3.986 3.960 -0.001 0.000 0.210 99 G C 0.400 175.416 174.900 0.193 0.000 1.153 99 G CA -0.240 44.869 45.100 0.016 0.000 0.778 99 G HN 0.028 nan 8.290 nan 0.000 0.539 100 F N 1.420 121.378 119.950 0.015 0.000 2.440 100 F HA 0.352 4.878 4.527 -0.001 0.000 0.323 100 F C -1.559 174.255 175.800 0.022 0.000 1.192 100 F CA -3.486 54.527 58.000 0.022 0.000 1.252 100 F CB -0.281 38.740 39.000 0.035 0.000 1.214 100 F HN -0.131 nan 8.300 nan 0.000 0.578 101 P HA -0.002 nan 4.420 nan 0.000 0.266 101 P C 0.661 178.038 177.300 0.128 0.000 1.193 101 P CA 0.262 63.435 63.100 0.123 0.000 0.770 101 P CB 0.272 32.015 31.700 0.071 0.000 0.836 102 S N 2.078 117.830 115.700 0.087 0.000 2.383 102 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 102 S C 1.457 176.103 174.600 0.077 0.000 1.030 102 S CA 1.603 59.848 58.200 0.075 0.000 1.002 102 S CB -1.423 61.808 63.200 0.051 0.000 0.829 102 S HN 0.709 nan 8.310 nan 0.000 0.467 103 N N 1.009 119.751 118.700 0.069 0.000 2.331 103 N HA -0.021 4.718 4.740 -0.001 0.000 0.180 103 N C 1.752 177.313 175.510 0.085 0.000 1.019 103 N CA 0.713 53.802 53.050 0.065 0.000 0.881 103 N CB -0.352 38.163 38.487 0.047 0.000 0.972 103 N HN 0.317 nan 8.380 nan 0.000 0.435 104 L N 0.570 121.858 121.223 0.108 0.000 2.217 104 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 104 L C 1.808 178.805 176.870 0.211 0.000 1.107 104 L CA 1.009 55.938 54.840 0.149 0.000 0.783 104 L CB -0.402 41.737 42.059 0.134 0.000 0.919 104 L HN 0.249 nan 8.230 nan 0.000 0.442 105 I N 0.059 120.743 120.570 0.189 0.000 2.252 105 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 105 I C 2.430 178.618 176.117 0.119 0.000 1.102 105 I CA 1.422 62.813 61.300 0.152 0.000 1.385 105 I CB -1.213 36.844 38.000 0.095 0.000 1.064 105 I HN 0.432 nan 8.210 nan 0.000 0.414 106 K N 1.619 122.078 120.400 0.098 0.000 2.063 106 K HA -0.256 4.064 4.320 -0.001 0.000 0.208 106 K C 2.156 178.807 176.600 0.085 0.000 1.048 106 K CA 2.043 58.376 56.287 0.077 0.000 0.928 106 K CB -0.143 32.394 32.500 0.061 0.000 0.713 106 K HN 0.522 nan 8.250 nan 0.000 0.442 107 Q N -0.026 119.836 119.800 0.102 0.000 2.187 107 Q HA -0.040 4.299 4.340 -0.001 0.000 0.199 107 Q C 1.827 177.907 176.000 0.133 0.000 0.957 107 Q CA 1.066 56.928 55.803 0.099 0.000 0.857 107 Q CB -0.045 28.750 28.738 0.096 0.000 0.929 107 Q HN 0.110 nan 8.270 nan 0.000 0.453 108 V N 1.687 121.718 119.914 0.195 0.000 2.307 108 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 108 V C 2.012 178.243 176.094 0.228 0.000 1.045 108 V CA 2.245 64.713 62.300 0.281 0.000 1.024 108 V CB -0.480 31.533 31.823 0.316 0.000 0.651 108 V HN 0.437 nan 8.190 nan 0.000 0.449 109 E N -0.179 120.112 120.200 0.151 0.000 2.150 109 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 109 E C 2.200 178.858 176.600 0.096 0.000 0.985 109 E CA 0.941 57.408 56.400 0.112 0.000 0.814 109 E CB -0.114 29.631 29.700 0.074 0.000 0.752 109 E HN 0.497 nan 8.360 nan 0.000 0.466 110 L N 0.449 121.719 121.223 0.078 0.000 2.072 110 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 110 L C 2.328 179.209 176.870 0.018 0.000 1.079 110 L CA 0.682 55.546 54.840 0.040 0.000 0.752 110 L CB -0.208 41.866 42.059 0.025 0.000 0.906 110 L HN 0.158 nan 8.230 nan 0.000 0.436 111 L N -0.456 120.787 121.223 0.033 0.000 2.017 111 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 111 L C 2.270 179.238 176.870 0.163 0.000 1.073 111 L CA 1.225 56.048 54.840 -0.029 0.000 0.745 111 L CB -0.645 41.330 42.059 -0.139 0.000 0.894 111 L HN 0.275 nan 8.230 nan 0.000 0.432 112 D N -0.001 120.585 120.400 0.311 0.000 2.104 112 D HA -0.228 4.411 4.640 -0.001 0.000 0.194 112 D C 2.100 178.558 176.300 0.263 0.000 0.994 112 D CA 1.286 55.508 54.000 0.369 0.000 0.830 112 D CB -0.133 40.805 40.800 0.230 0.000 0.959 112 D HN 0.213 nan 8.370 nan 0.000 0.452 113 K N 0.680 121.158 120.400 0.130 0.000 2.097 113 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 113 K C 2.113 178.724 176.600 0.018 0.000 1.049 113 K CA 1.366 57.695 56.287 0.069 0.000 0.933 113 K CB 0.016 32.537 32.500 0.036 0.000 0.717 113 K HN 0.136 nan 8.250 nan 0.000 0.442 114 S N 0.019 115.679 115.700 -0.067 0.000 2.419 114 S HA -0.158 4.311 4.470 -0.001 0.000 0.235 114 S C 1.712 176.137 174.600 -0.291 0.000 1.019 114 S CA 0.963 59.032 58.200 -0.219 0.000 0.982 114 S CB -0.636 62.356 63.200 -0.347 0.000 0.789 114 S HN 0.277 nan 8.310 nan 0.000 0.490 115 F N 2.767 122.679 119.950 -0.064 0.000 2.451 115 F HA 0.127 4.653 4.527 -0.001 0.000 0.299 115 F C 2.071 177.834 175.800 -0.062 0.000 1.101 115 F CA 0.584 58.542 58.000 -0.070 0.000 1.436 115 F CB -0.959 38.032 39.000 -0.014 0.000 1.074 115 F HN 0.297 nan 8.300 nan 0.000 0.553 116 N N 0.038 118.795 118.700 0.095 0.000 2.364 116 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 116 N C 1.395 176.905 175.510 0.000 0.000 1.022 116 N CA 0.845 53.924 53.050 0.048 0.000 0.883 116 N CB -0.100 38.408 38.487 0.035 0.000 0.965 116 N HN 0.292 nan 8.380 nan 0.000 0.438 117 K N -0.223 120.138 120.400 -0.065 0.000 2.361 117 K HA 0.225 4.545 4.320 -0.001 0.000 0.194 117 K C -0.045 176.429 176.600 -0.210 0.000 1.032 117 K CA 0.340 56.564 56.287 -0.104 0.000 1.048 117 K CB 0.543 32.970 32.500 -0.121 0.000 0.842 117 K HN 0.115 nan 8.250 nan 0.000 0.526 118 M N 1.806 121.231 119.600 -0.292 0.000 2.027 118 M HA 0.276 4.755 4.480 -0.001 0.000 0.329 118 M C -1.170 175.114 176.300 -0.027 0.000 0.971 118 M CA -0.224 54.805 55.300 -0.451 0.000 0.933 118 M CB 1.220 33.376 32.600 -0.741 0.000 1.392 118 M HN -0.235 nan 8.290 nan 0.000 0.394 119 K N 0.898 121.339 120.400 0.068 0.000 2.422 119 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 119 K C -0.299 176.414 176.600 0.187 0.000 0.933 119 K CA -0.646 55.723 56.287 0.136 0.000 0.798 119 K CB 2.582 35.144 32.500 0.104 0.000 1.238 119 K HN 0.358 nan 8.250 nan 0.000 0.428 120 T N 2.482 117.176 114.554 0.233 0.000 2.901 120 T HA 0.151 4.501 4.350 -0.001 0.000 0.301 120 T C -1.569 173.280 174.700 0.248 0.000 1.012 120 T CA -1.542 60.748 62.100 0.318 0.000 1.135 120 T CB 0.533 69.636 68.868 0.391 0.000 0.936 120 T HN 0.349 nan 8.240 nan 0.000 0.539 121 P HA 0.124 nan 4.420 nan 0.000 0.249 121 P C -0.179 177.237 177.300 0.194 0.000 1.229 121 P CA 0.399 63.614 63.100 0.191 0.000 0.788 121 P CB 0.094 31.891 31.700 0.162 0.000 1.072 122 E N -1.623 118.722 120.200 0.241 0.000 2.445 122 E HA 0.348 4.698 4.350 -0.001 0.000 0.279 122 E C -1.010 175.643 176.600 0.089 0.000 1.018 122 E CA -1.136 55.345 56.400 0.134 0.000 0.816 122 E CB 0.003 29.783 29.700 0.134 0.000 1.356 122 E HN -0.331 nan 8.360 nan 0.000 0.462 123 N N 1.122 119.787 118.700 -0.058 0.000 2.411 123 N HA 0.217 4.957 4.740 -0.001 0.000 0.265 123 N C -0.398 175.105 175.510 -0.013 0.000 1.266 123 N CA 0.380 53.330 53.050 -0.167 0.000 0.889 123 N CB -0.074 37.975 38.487 -0.730 0.000 1.069 123 N HN 0.499 nan 8.380 nan 0.000 0.476 124 I N -1.902 118.783 120.570 0.192 0.000 2.934 124 I HA 0.541 4.710 4.170 -0.001 0.000 0.306 124 I C -0.552 175.669 176.117 0.173 0.000 1.110 124 I CA -1.103 60.262 61.300 0.109 0.000 1.019 124 I CB 1.929 39.961 38.000 0.054 0.000 1.227 124 I HN -0.039 nan 8.210 nan 0.000 0.434 125 M N 4.751 124.375 119.600 0.040 0.000 2.300 125 M HA 0.587 5.066 4.480 -0.001 0.000 0.348 125 M C -0.785 175.473 176.300 -0.071 0.000 1.151 125 M CA -0.336 54.909 55.300 -0.092 0.000 1.046 125 M CB 1.534 34.017 32.600 -0.194 0.000 1.647 125 M HN 0.579 nan 8.290 nan 0.000 0.451 126 L N 2.133 123.278 121.223 -0.130 0.000 2.323 126 L HA 0.702 5.041 4.340 -0.001 0.000 0.265 126 L C -1.213 175.522 176.870 -0.226 0.000 1.012 126 L CA -0.689 54.167 54.840 0.026 0.000 0.820 126 L CB 2.040 44.208 42.059 0.182 0.000 1.334 126 L HN 0.474 nan 8.230 nan 0.000 0.427 127 F N 0.187 120.227 119.950 0.150 0.000 2.551 127 F HA 0.644 5.170 4.527 -0.001 0.000 0.316 127 F C 0.021 175.749 175.800 -0.120 0.000 1.089 127 F CA -0.606 57.396 58.000 0.003 0.000 0.915 127 F CB 2.079 41.116 39.000 0.061 0.000 1.186 127 F HN 0.229 nan 8.300 nan 0.000 0.456 128 R N 0.414 120.755 120.500 -0.264 0.000 2.771 128 R HA 0.751 5.090 4.340 -0.001 0.000 0.274 128 R C -0.807 174.982 176.300 -0.851 0.000 0.987 128 R CA -1.177 54.395 56.100 -0.881 0.000 0.908 128 R CB 2.470 32.486 30.300 -0.472 0.000 1.213 128 R HN 0.874 nan 8.270 nan 0.000 0.468 129 G N 0.984 109.072 108.800 -1.188 0.000 2.495 129 G HA2 0.477 4.436 3.960 -0.001 0.000 0.318 129 G HA3 0.477 4.436 3.960 -0.001 0.000 0.318 129 G C -1.194 173.528 174.900 -0.296 0.000 1.257 129 G CA -0.252 44.598 45.100 -0.416 0.000 0.962 129 G HN 0.461 nan 8.290 nan 0.000 0.483 130 D N 0.443 120.705 120.400 -0.229 0.000 2.645 130 D HA 0.286 4.925 4.640 -0.001 0.000 0.228 130 D C -0.969 175.306 176.300 -0.041 0.000 1.148 130 D CA -0.420 53.480 54.000 -0.167 0.000 0.860 130 D CB 2.969 43.523 40.800 -0.411 0.000 1.548 130 D HN 0.238 nan 8.370 nan 0.000 0.460 131 D N 0.359 120.782 120.400 0.039 0.000 2.388 131 D HA 0.208 4.848 4.640 -0.001 0.000 0.254 131 D C -1.464 174.908 176.300 0.120 0.000 1.111 131 D CA -1.534 52.510 54.000 0.074 0.000 0.993 131 D CB 1.094 41.943 40.800 0.082 0.000 1.118 131 D HN -0.059 nan 8.370 nan 0.000 0.502 132 P HA -0.118 nan 4.420 nan 0.000 0.218 132 P C 0.895 178.318 177.300 0.205 0.000 1.148 132 P CA 1.425 64.622 63.100 0.161 0.000 0.822 132 P CB 0.148 31.945 31.700 0.162 0.000 0.784 133 A N -1.262 121.668 122.820 0.183 0.000 2.070 133 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 133 A C 2.128 179.824 177.584 0.188 0.000 1.159 133 A CA 1.188 53.333 52.037 0.181 0.000 0.656 133 A CB -1.883 17.202 19.000 0.141 0.000 0.800 133 A HN 0.201 nan 8.150 nan 0.000 0.453 134 Y N 0.583 120.925 120.300 0.070 0.000 2.241 134 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 134 Y C 1.617 177.531 175.900 0.023 0.000 1.166 134 Y CA 1.985 60.104 58.100 0.031 0.000 1.203 134 Y CB -0.230 38.213 38.460 -0.028 0.000 0.977 134 Y HN 0.256 nan 8.280 nan 0.000 0.529 135 L N -0.263 120.932 121.223 -0.047 0.000 2.492 135 L HA 0.278 4.617 4.340 -0.001 0.000 0.223 135 L C 0.983 178.069 176.870 0.360 0.000 1.132 135 L CA 0.398 55.207 54.840 -0.052 0.000 0.850 135 L CB -0.562 41.309 42.059 -0.314 0.000 0.966 135 L HN 0.413 nan 8.230 nan 0.000 0.454 136 G N -0.939 108.054 108.800 0.323 0.000 2.340 136 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.527 136 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.527 136 G C 0.418 175.465 174.900 0.246 0.000 1.381 136 G CA -0.176 45.106 45.100 0.304 0.000 1.001 136 G HN -0.001 nan 8.290 nan 0.000 0.626 137 T N -1.734 112.895 114.554 0.125 0.000 2.881 137 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 137 T C 1.836 176.546 174.700 0.017 0.000 1.068 137 T CA 2.118 64.260 62.100 0.071 0.000 1.131 137 T CB -0.178 68.712 68.868 0.036 0.000 0.871 137 T HN 0.951 nan 8.240 nan 0.000 0.479 138 E N 0.564 120.719 120.200 -0.076 0.000 2.478 138 E HA -0.040 4.310 4.350 -0.001 0.000 0.198 138 E C 0.948 177.283 176.600 -0.443 0.000 1.046 138 E CA 0.522 56.754 56.400 -0.280 0.000 0.870 138 E CB -0.454 28.998 29.700 -0.413 0.000 0.818 138 E HN 0.634 nan 8.360 nan 0.000 0.527 139 F N 0.923 120.906 119.950 0.055 0.000 2.720 139 F HA 0.230 4.757 4.527 -0.001 0.000 0.301 139 F C 2.529 178.370 175.800 0.068 0.000 1.103 139 F CA -0.136 57.907 58.000 0.071 0.000 1.291 139 F CB 0.012 39.072 39.000 0.100 0.000 1.086 139 F HN -0.028 nan 8.300 nan 0.000 0.592 140 Q N 1.198 121.117 119.800 0.199 0.000 2.096 140 Q HA -0.249 4.090 4.340 -0.001 0.000 0.208 140 Q C 0.649 176.714 176.000 0.109 0.000 0.993 140 Q CA 2.359 58.247 55.803 0.143 0.000 0.862 140 Q CB -0.225 28.573 28.738 0.100 0.000 0.915 140 Q HN 0.463 nan 8.270 nan 0.000 0.416 141 N N -1.690 117.057 118.700 0.078 0.000 2.204 141 N HA 0.054 4.793 4.740 -0.001 0.000 0.219 141 N C 0.111 175.655 175.510 0.056 0.000 1.151 141 N CA 0.562 53.646 53.050 0.057 0.000 0.867 141 N CB 1.078 39.585 38.487 0.033 0.000 1.043 141 N HN 0.270 nan 8.380 nan 0.000 0.516 142 T N -2.993 111.610 114.554 0.082 0.000 2.969 142 T HA 0.114 4.463 4.350 -0.001 0.000 0.258 142 T C 1.375 176.160 174.700 0.143 0.000 0.962 142 T CA -0.236 61.914 62.100 0.082 0.000 0.903 142 T CB -0.050 68.836 68.868 0.031 0.000 1.177 142 T HN -0.022 nan 8.240 nan 0.000 0.511 143 L N 0.936 122.279 121.223 0.201 0.000 2.093 143 L HA 0.452 4.792 4.340 -0.001 0.000 0.208 143 L C 0.353 177.307 176.870 0.140 0.000 1.085 143 L CA 1.402 56.377 54.840 0.225 0.000 0.755 143 L CB -0.326 41.870 42.059 0.228 0.000 0.904 143 L HN 0.334 nan 8.230 nan 0.000 0.435 144 L N 0.413 121.698 121.223 0.104 0.000 2.317 144 L HA 0.322 4.661 4.340 -0.001 0.000 0.281 144 L C -0.068 176.836 176.870 0.057 0.000 1.024 144 L CA -0.728 54.153 54.840 0.069 0.000 0.810 144 L CB 1.137 43.230 42.059 0.057 0.000 1.240 144 L HN 0.045 nan 8.230 nan 0.000 0.427 145 N N 0.252 118.979 118.700 0.045 0.000 2.381 145 N HA 0.052 4.791 4.740 -0.001 0.000 0.254 145 N C 1.084 176.611 175.510 0.028 0.000 1.264 145 N CA 0.092 53.163 53.050 0.035 0.000 0.942 145 N CB 1.199 39.703 38.487 0.029 0.000 1.190 145 N HN 0.660 nan 8.380 nan 0.000 0.495 146 S N 0.214 115.928 115.700 0.024 0.000 2.419 146 S HA -0.186 4.284 4.470 -0.001 0.000 0.233 146 S C 1.039 175.648 174.600 0.016 0.000 1.016 146 S CA 1.048 59.260 58.200 0.020 0.000 0.974 146 S CB -0.402 62.808 63.200 0.017 0.000 0.786 146 S HN 0.721 nan 8.310 nan 0.000 0.492 147 N N 1.330 120.038 118.700 0.014 0.000 2.461 147 N HA 0.244 4.983 4.740 -0.001 0.000 0.188 147 N C 1.226 176.741 175.510 0.008 0.000 1.134 147 N CA 0.682 53.738 53.050 0.010 0.000 0.878 147 N CB -0.514 37.978 38.487 0.007 0.000 0.972 147 N HN 0.616 nan 8.380 nan 0.000 0.456 148 G N -1.509 107.298 108.800 0.012 0.000 2.195 148 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.246 148 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.246 148 G C 0.021 174.924 174.900 0.004 0.000 0.984 148 G CA 0.424 45.530 45.100 0.010 0.000 0.633 148 G HN 0.470 nan 8.290 nan 0.000 0.525 149 T N 2.785 117.341 114.554 0.003 0.000 2.869 149 T HA 0.495 4.844 4.350 -0.001 0.000 0.295 149 T C 1.017 175.719 174.700 0.003 0.000 0.987 149 T CA -0.358 61.739 62.100 -0.006 0.000 1.109 149 T CB 0.861 69.725 68.868 -0.007 0.000 0.932 149 T HN 0.213 nan 8.240 nan 0.000 0.518 150 I N 4.404 124.967 120.570 -0.012 0.000 2.742 150 I HA -0.040 4.130 4.170 -0.001 0.000 0.287 150 I C 1.239 177.376 176.117 0.034 0.000 1.186 150 I CA -0.014 61.291 61.300 0.008 0.000 1.417 150 I CB -0.503 37.470 38.000 -0.045 0.000 1.377 150 I HN 0.662 nan 8.210 nan 0.000 0.556 151 N N 6.948 125.695 118.700 0.079 0.000 2.411 151 N HA -0.067 4.672 4.740 -0.001 0.000 0.261 151 N C 0.977 176.571 175.510 0.140 0.000 1.248 151 N CA 0.024 53.132 53.050 0.096 0.000 0.885 151 N CB 0.887 39.437 38.487 0.106 0.000 1.062 151 N HN 0.386 nan 8.380 nan 0.000 0.471 152 K N 2.640 123.112 120.400 0.120 0.000 2.097 152 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 152 K C 1.615 178.339 176.600 0.206 0.000 1.050 152 K CA 1.279 57.669 56.287 0.171 0.000 0.938 152 K CB -0.456 32.113 32.500 0.115 0.000 0.718 152 K HN 0.587 nan 8.250 nan 0.000 0.442 153 T N 1.505 116.144 114.554 0.142 0.000 2.708 153 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 153 T C 1.986 176.781 174.700 0.158 0.000 1.037 153 T CA 1.523 63.694 62.100 0.119 0.000 1.146 153 T CB -0.211 68.704 68.868 0.078 0.000 0.865 153 T HN 0.323 nan 8.240 nan 0.000 0.435 154 A N 1.015 123.956 122.820 0.201 0.000 1.933 154 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 154 A C 2.000 179.795 177.584 0.353 0.000 1.175 154 A CA 1.324 53.547 52.037 0.310 0.000 0.628 154 A CB -0.891 18.298 19.000 0.315 0.000 0.814 154 A HN 0.498 nan 8.150 nan 0.000 0.444 155 F N 1.064 121.090 119.950 0.128 0.000 2.146 155 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 155 F C 2.135 177.978 175.800 0.072 0.000 1.096 155 F CA 1.938 59.980 58.000 0.070 0.000 1.275 155 F CB -0.183 38.842 39.000 0.041 0.000 1.008 155 F HN 0.219 nan 8.300 nan 0.000 0.480 156 E N 0.601 120.742 120.200 -0.098 0.000 2.110 156 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 156 E C 2.131 178.656 176.600 -0.124 0.000 0.988 156 E CA 0.916 57.188 56.400 -0.213 0.000 0.804 156 E CB -0.309 29.369 29.700 -0.037 0.000 0.745 156 E HN 0.410 nan 8.360 nan 0.000 0.458 157 K N 0.542 120.962 120.400 0.034 0.000 2.103 157 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 157 K C 2.071 178.770 176.600 0.166 0.000 1.052 157 K CA 0.921 57.282 56.287 0.124 0.000 0.945 157 K CB -0.305 32.326 32.500 0.219 0.000 0.722 157 K HN 0.063 nan 8.250 nan 0.000 0.443 158 A N 1.943 124.822 122.820 0.099 0.000 1.933 158 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 158 A C 2.112 179.656 177.584 -0.067 0.000 1.175 158 A CA 1.433 53.394 52.037 -0.125 0.000 0.628 158 A CB -0.252 18.550 19.000 -0.329 0.000 0.814 158 A HN 0.220 nan 8.150 nan 0.000 0.444 159 K N -0.384 119.882 120.400 -0.223 0.000 2.026 159 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 159 K C 2.347 178.869 176.600 -0.130 0.000 1.048 159 K CA 1.102 57.254 56.287 -0.225 0.000 0.929 159 K CB -0.358 31.885 32.500 -0.429 0.000 0.713 159 K HN 0.432 nan 8.250 nan 0.000 0.439 160 A N 1.926 124.672 122.820 -0.124 0.000 1.940 160 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 160 A C 2.061 179.565 177.584 -0.134 0.000 1.176 160 A CA 1.828 53.806 52.037 -0.100 0.000 0.631 160 A CB -0.361 18.595 19.000 -0.072 0.000 0.814 160 A HN 0.257 nan 8.150 nan 0.000 0.446 161 K N -2.463 117.825 120.400 -0.187 0.000 2.116 161 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 161 K C 0.912 177.163 176.600 -0.581 0.000 1.052 161 K CA 1.361 57.392 56.287 -0.426 0.000 0.952 161 K CB -0.085 32.070 32.500 -0.575 0.000 0.729 161 K HN 0.424 nan 8.250 nan 0.000 0.446 162 F N -0.121 119.765 119.950 -0.106 0.000 2.778 162 F HA 0.210 4.736 4.527 -0.001 0.000 0.314 162 F C 0.161 175.877 175.800 -0.139 0.000 1.073 162 F CA -0.773 57.152 58.000 -0.125 0.000 1.218 162 F CB 0.152 39.076 39.000 -0.126 0.000 1.037 162 F HN -0.107 nan 8.300 nan 0.000 0.594 163 L N 1.887 123.130 121.223 0.033 0.000 2.499 163 L HA 0.134 4.473 4.340 -0.001 0.000 0.273 163 L C 0.864 177.697 176.870 -0.061 0.000 1.195 163 L CA -0.002 54.824 54.840 -0.025 0.000 0.882 163 L CB -0.383 41.650 42.059 -0.042 0.000 1.133 163 L HN 0.365 nan 8.230 nan 0.000 0.483 164 N N 2.032 120.665 118.700 -0.111 0.000 2.735 164 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 164 N C -1.143 174.257 175.510 -0.183 0.000 1.083 164 N CA 1.252 54.237 53.050 -0.107 0.000 0.703 164 N CB -0.583 37.941 38.487 0.062 0.000 1.005 164 N HN 0.732 nan 8.380 nan 0.000 0.550 165 K N -0.245 119.931 120.400 -0.373 0.000 2.385 165 K HA 0.345 4.665 4.320 -0.001 0.000 0.248 165 K C -0.911 175.525 176.600 -0.274 0.000 0.955 165 K CA -0.939 55.226 56.287 -0.202 0.000 0.816 165 K CB 1.169 33.620 32.500 -0.081 0.000 1.250 165 K HN -0.015 nan 8.250 nan 0.000 0.434 166 D N 1.588 121.959 120.400 -0.048 0.000 2.345 166 D HA 0.165 4.804 4.640 -0.001 0.000 0.247 166 D C -0.312 175.887 176.300 -0.169 0.000 1.108 166 D CA 0.131 54.097 54.000 -0.057 0.000 0.894 166 D CB 0.918 41.717 40.800 -0.001 0.000 1.203 166 D HN 0.260 nan 8.370 nan 0.000 0.430 167 R N 1.861 122.143 120.500 -0.363 0.000 2.513 167 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 167 R C -1.565 174.371 176.300 -0.607 0.000 0.968 167 R CA -0.850 54.962 56.100 -0.480 0.000 0.872 167 R CB 0.890 30.807 30.300 -0.639 0.000 1.177 167 R HN 0.281 nan 8.270 nan 0.000 0.444 168 L N 3.085 124.039 121.223 -0.449 0.000 2.295 168 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 168 L C -0.969 175.594 176.870 -0.512 0.000 1.035 168 L CA -0.150 54.382 54.840 -0.514 0.000 0.806 168 L CB 1.527 43.239 42.059 -0.579 0.000 1.214 168 L HN 0.674 nan 8.230 nan 0.000 0.426 169 E N 3.113 123.068 120.200 -0.408 0.000 2.155 169 E HA 0.246 4.595 4.350 -0.001 0.000 0.264 169 E C -0.574 175.878 176.600 -0.247 0.000 0.886 169 E CA -0.153 56.113 56.400 -0.223 0.000 0.752 169 E CB 0.801 30.521 29.700 0.035 0.000 1.133 169 E HN 0.554 nan 8.360 nan 0.000 0.414 170 Y N 2.262 122.548 120.300 -0.023 0.000 2.337 170 Y HA 0.218 4.767 4.550 -0.001 0.000 0.293 170 Y C 1.506 177.402 175.900 -0.008 0.000 1.123 170 Y CA 1.050 59.154 58.100 0.007 0.000 1.201 170 Y CB -0.180 38.313 38.460 0.055 0.000 1.011 170 Y HN 0.568 nan 8.280 nan 0.000 0.545 171 G N -1.465 107.437 108.800 0.171 0.000 2.616 171 G HA2 0.209 4.169 3.960 -0.001 0.000 0.268 171 G HA3 0.209 4.169 3.960 -0.001 0.000 0.268 171 G C -1.114 173.800 174.900 0.022 0.000 1.213 171 G CA -0.530 44.650 45.100 0.134 0.000 0.926 171 G HN 0.076 nan 8.290 nan 0.000 0.523 172 Y N -1.041 119.372 120.300 0.189 0.000 2.379 172 Y HA 0.318 4.868 4.550 -0.000 0.000 0.337 172 Y C 0.957 176.936 175.900 0.132 0.000 1.238 172 Y CA 0.200 58.360 58.100 0.100 0.000 1.405 172 Y CB 0.755 39.209 38.460 -0.010 0.000 1.310 172 Y HN 0.138 nan 8.280 nan 0.000 0.569 173 I N 1.778 122.467 120.570 0.198 0.000 2.355 173 I HA 0.220 4.389 4.170 -0.001 0.000 0.288 173 I C -0.582 175.634 176.117 0.165 0.000 0.999 173 I CA -0.479 60.895 61.300 0.122 0.000 1.163 173 I CB 1.132 39.078 38.000 -0.090 0.000 1.316 173 I HN 0.486 nan 8.210 nan 0.000 0.454 174 S N 4.612 120.464 115.700 0.254 0.000 2.439 174 S HA 0.443 4.912 4.470 -0.001 0.000 0.282 174 S C 0.312 175.089 174.600 0.296 0.000 1.170 174 S CA -0.651 57.730 58.200 0.302 0.000 1.054 174 S CB 0.859 64.285 63.200 0.377 0.000 0.956 174 S HN 0.788 nan 8.310 nan 0.000 0.490 175 T N -0.130 114.597 114.554 0.288 0.000 2.883 175 T HA 0.784 5.133 4.350 -0.001 0.000 0.284 175 T C -0.262 174.707 174.700 0.448 0.000 1.041 175 T CA -0.849 61.455 62.100 0.340 0.000 1.007 175 T CB 1.787 70.795 68.868 0.233 0.000 1.220 175 T HN 0.397 nan 8.240 nan 0.000 0.552 176 S N -1.063 114.949 115.700 0.521 0.000 2.570 176 S HA 0.518 4.987 4.470 -0.001 0.000 0.286 176 S C 0.847 175.719 174.600 0.452 0.000 1.099 176 S CA -0.979 57.485 58.200 0.440 0.000 0.913 176 S CB 1.099 64.555 63.200 0.427 0.000 1.085 176 S HN 0.708 nan 8.310 nan 0.000 0.480 177 L N 1.946 123.394 121.223 0.375 0.000 2.275 177 L HA 0.107 4.446 4.340 -0.001 0.000 0.215 177 L C 0.666 177.802 176.870 0.443 0.000 1.119 177 L CA 0.985 56.061 54.840 0.393 0.000 0.790 177 L CB -0.244 41.950 42.059 0.225 0.000 0.919 177 L HN 0.507 nan 8.230 nan 0.000 0.443 178 M N -1.791 117.963 119.600 0.256 0.000 2.691 178 M HA 0.224 4.703 4.480 -0.001 0.000 0.293 178 M C -0.432 175.687 176.300 -0.302 0.000 1.259 178 M CA -0.702 54.533 55.300 -0.108 0.000 0.827 178 M CB 1.666 34.226 32.600 -0.067 0.000 1.753 178 M HN -0.280 nan 8.290 nan 0.000 0.465 179 N N 1.895 120.158 118.700 -0.729 0.000 3.050 179 N HA 0.246 4.986 4.740 -0.001 0.000 0.289 179 N C -0.928 174.513 175.510 -0.114 0.000 1.209 179 N CA -0.298 52.526 53.050 -0.377 0.000 1.154 179 N CB -0.368 37.832 38.487 -0.478 0.000 1.444 179 N HN 0.509 nan 8.380 nan 0.000 0.529 180 V N 0.331 120.239 119.914 -0.010 0.000 3.264 180 V HA 0.208 4.327 4.120 -0.001 0.000 0.304 180 V C 1.617 177.678 176.094 -0.054 0.000 1.086 180 V CA 0.101 62.368 62.300 -0.054 0.000 1.090 180 V CB 0.552 32.322 31.823 -0.088 0.000 1.112 180 V HN 0.487 nan 8.190 nan 0.000 0.472 181 S N -0.735 114.922 115.700 -0.071 0.000 2.399 181 S HA -0.280 4.189 4.470 -0.001 0.000 0.231 181 S C 1.789 176.349 174.600 -0.066 0.000 1.022 181 S CA 1.672 59.840 58.200 -0.053 0.000 0.983 181 S CB -0.795 62.375 63.200 -0.050 0.000 0.803 181 S HN 0.938 nan 8.310 nan 0.000 0.480 182 Q N -0.267 119.437 119.800 -0.160 0.000 2.152 182 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 182 Q C 1.218 177.163 176.000 -0.093 0.000 0.985 182 Q CA 1.784 57.450 55.803 -0.228 0.000 0.863 182 Q CB -0.154 28.284 28.738 -0.500 0.000 0.904 182 Q HN 0.663 nan 8.270 nan 0.000 0.422 183 F N -1.220 118.726 119.950 -0.006 0.000 2.559 183 F HA 0.309 4.836 4.527 -0.000 0.000 0.286 183 F C 2.087 177.873 175.800 -0.023 0.000 1.108 183 F CA 0.319 58.314 58.000 -0.008 0.000 1.436 183 F CB -0.646 38.357 39.000 0.006 0.000 1.130 183 F HN 0.087 nan 8.300 nan 0.000 0.584 184 A N -0.064 122.843 122.820 0.145 0.000 2.119 184 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 184 A C 2.377 179.983 177.584 0.036 0.000 1.153 184 A CA 1.427 53.502 52.037 0.063 0.000 0.692 184 A CB -1.270 17.738 19.000 0.013 0.000 0.799 184 A HN 0.335 nan 8.150 nan 0.000 0.458 185 G N -0.797 108.029 108.800 0.042 0.000 2.880 185 G HA2 0.132 4.091 3.960 -0.001 0.000 0.209 185 G HA3 0.132 4.091 3.960 -0.001 0.000 0.209 185 G C 0.834 175.753 174.900 0.031 0.000 1.157 185 G CA -0.444 44.672 45.100 0.027 0.000 0.779 185 G HN 0.462 nan 8.290 nan 0.000 0.539 186 R N 0.410 120.937 120.500 0.046 0.000 2.582 186 R HA 0.209 4.548 4.340 -0.001 0.000 0.271 186 R C -1.387 174.917 176.300 0.007 0.000 1.078 186 R CA -1.448 54.673 56.100 0.035 0.000 1.127 186 R CB 0.937 31.266 30.300 0.047 0.000 1.038 186 R HN -0.013 nan 8.270 nan 0.000 0.500 187 P HA -0.009 nan 4.420 nan 0.000 0.231 187 P C -0.014 177.269 177.300 -0.028 0.000 1.168 187 P CA 1.165 64.263 63.100 -0.004 0.000 0.779 187 P CB 0.438 32.149 31.700 0.018 0.000 0.844 188 I N 1.053 121.590 120.570 -0.056 0.000 2.410 188 I HA 0.284 4.453 4.170 -0.001 0.000 0.286 188 I C -0.215 175.800 176.117 -0.169 0.000 1.009 188 I CA -1.013 60.223 61.300 -0.106 0.000 1.111 188 I CB 2.017 39.944 38.000 -0.120 0.000 1.262 188 I HN -0.292 nan 8.210 nan 0.000 0.443 189 I N 5.131 125.609 120.570 -0.153 0.000 2.339 189 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 189 I C 0.186 176.147 176.117 -0.259 0.000 0.994 189 I CA -0.305 60.892 61.300 -0.170 0.000 1.191 189 I CB 1.380 39.344 38.000 -0.058 0.000 1.343 189 I HN 0.474 nan 8.210 nan 0.000 0.458 190 T N 6.795 121.097 114.554 -0.420 0.000 2.794 190 T HA 0.393 4.743 4.350 -0.001 0.000 0.280 190 T C 0.134 174.394 174.700 -0.733 0.000 0.987 190 T CA -0.756 60.949 62.100 -0.659 0.000 0.993 190 T CB 1.274 69.539 68.868 -1.005 0.000 0.939 190 T HN 0.344 nan 8.240 nan 0.000 0.449 191 K N 2.830 122.807 120.400 -0.704 0.000 2.316 191 K HA 0.424 4.743 4.320 -0.001 0.000 0.267 191 K C -1.075 175.096 176.600 -0.715 0.000 1.025 191 K CA -0.484 55.354 56.287 -0.747 0.000 0.896 191 K CB 0.843 33.018 32.500 -0.542 0.000 1.124 191 K HN 0.403 nan 8.250 nan 0.000 0.451 192 F N 2.275 121.963 119.950 -0.438 0.000 2.410 192 F HA 0.270 4.796 4.527 -0.001 0.000 0.349 192 F C 0.616 176.213 175.800 -0.340 0.000 1.117 192 F CA -0.727 57.064 58.000 -0.347 0.000 1.104 192 F CB 1.049 39.869 39.000 -0.300 0.000 1.122 192 F HN 0.132 nan 8.300 nan 0.000 0.483 193 K N 3.244 123.527 120.400 -0.195 0.000 2.267 193 K HA 0.495 4.814 4.320 -0.001 0.000 0.282 193 K C -1.081 175.424 176.600 -0.159 0.000 1.078 193 K CA -0.420 55.563 56.287 -0.507 0.000 0.903 193 K CB 1.271 33.171 32.500 -1.000 0.000 1.111 193 K HN 0.337 nan 8.250 nan 0.000 0.475 194 V N 3.047 123.022 119.914 0.103 0.000 2.378 194 V HA 0.317 4.437 4.120 -0.001 0.000 0.288 194 V C 0.169 176.481 176.094 0.363 0.000 1.016 194 V CA -0.994 61.430 62.300 0.206 0.000 0.840 194 V CB 1.289 33.202 31.823 0.149 0.000 0.994 194 V HN 0.871 nan 8.190 nan 0.000 0.431 195 A N 4.535 127.539 122.820 0.307 0.000 2.386 195 A HA 0.392 4.712 4.320 -0.001 0.000 0.248 195 A C 0.452 178.113 177.584 0.128 0.000 1.082 195 A CA -0.253 51.912 52.037 0.214 0.000 0.789 195 A CB 0.189 19.285 19.000 0.160 0.000 1.025 195 A HN 0.875 nan 8.150 nan 0.000 0.490 196 K N 0.488 120.926 120.400 0.063 0.000 2.550 196 K HA 0.221 4.540 4.320 -0.001 0.000 0.280 196 K C 1.176 177.824 176.600 0.080 0.000 0.987 196 K CA 1.295 57.627 56.287 0.074 0.000 1.048 196 K CB -0.213 32.306 32.500 0.032 0.000 0.879 196 K HN 1.695 nan 8.250 nan 0.000 0.491 197 G N 2.097 110.956 108.800 0.097 0.000 2.195 197 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 197 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 197 G C -0.068 174.885 174.900 0.089 0.000 0.984 197 G CA 0.236 45.386 45.100 0.083 0.000 0.633 197 G HN 0.642 nan 8.290 nan 0.000 0.525 198 S N 0.858 116.621 115.700 0.104 0.000 2.580 198 S HA 0.437 4.907 4.470 -0.001 0.000 0.274 198 S C 0.548 175.212 174.600 0.107 0.000 1.329 198 S CA -0.233 58.022 58.200 0.092 0.000 1.036 198 S CB 0.971 64.229 63.200 0.097 0.000 0.919 198 S HN 0.438 nan 8.310 nan 0.000 0.515 199 K N 1.914 122.357 120.400 0.072 0.000 2.412 199 K HA 0.443 4.762 4.320 -0.001 0.000 0.284 199 K C -0.332 176.353 176.600 0.141 0.000 1.046 199 K CA 0.051 56.406 56.287 0.113 0.000 0.999 199 K CB 0.344 32.839 32.500 -0.009 0.000 0.941 199 K HN 0.621 nan 8.250 nan 0.000 0.474 200 A N 2.132 125.120 122.820 0.279 0.000 2.547 200 A HA 0.568 4.888 4.320 -0.001 0.000 0.298 200 A C -0.786 176.992 177.584 0.324 0.000 1.062 200 A CA -0.644 51.583 52.037 0.317 0.000 0.748 200 A CB 1.502 20.665 19.000 0.272 0.000 1.288 200 A HN 0.684 nan 8.150 nan 0.000 0.396 201 G N 0.464 109.460 108.800 0.326 0.000 2.544 201 G HA2 0.524 4.483 3.960 -0.001 0.000 0.313 201 G HA3 0.524 4.483 3.960 -0.001 0.000 0.313 201 G C -1.132 173.989 174.900 0.369 0.000 1.316 201 G CA -0.468 44.766 45.100 0.224 0.000 0.944 201 G HN 0.918 nan 8.290 nan 0.000 0.489 202 Y N 4.387 124.929 120.300 0.402 0.000 2.539 202 Y HA 0.338 4.888 4.550 -0.001 0.000 0.352 202 Y C 1.379 177.422 175.900 0.238 0.000 1.004 202 Y CA -0.728 57.546 58.100 0.289 0.000 1.278 202 Y CB 0.663 39.252 38.460 0.215 0.000 1.136 202 Y HN 0.525 nan 8.280 nan 0.000 0.528 203 I N 0.324 120.802 120.570 -0.153 0.000 4.018 203 I HA 0.196 4.365 4.170 -0.001 0.000 0.337 203 I C 0.858 176.794 176.117 -0.301 0.000 1.327 203 I CA 0.018 61.241 61.300 -0.129 0.000 1.100 203 I CB 0.268 38.243 38.000 -0.041 0.000 1.025 203 I HN 0.324 nan 8.210 nan 0.000 0.396 204 D N 3.343 123.414 120.400 -0.548 0.000 2.123 204 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 204 D C -0.351 175.738 176.300 -0.352 0.000 0.992 204 D CA 1.683 55.425 54.000 -0.431 0.000 0.833 204 D CB -1.373 39.129 40.800 -0.497 0.000 0.954 204 D HN 0.351 nan 8.370 nan 0.000 0.455 205 P HA -0.022 nan 4.420 nan 0.000 0.222 205 P C 1.452 178.481 177.300 -0.451 0.000 1.147 205 P CA 0.705 63.493 63.100 -0.520 0.000 0.790 205 P CB 0.042 31.140 31.700 -1.004 0.000 0.780 206 I N -2.325 118.019 120.570 -0.377 0.000 2.500 206 I HA -0.035 4.135 4.170 -0.001 0.000 0.252 206 I C 0.962 176.996 176.117 -0.139 0.000 1.142 206 I CA 0.789 61.987 61.300 -0.170 0.000 1.451 206 I CB 0.087 38.053 38.000 -0.056 0.000 1.093 206 I HN -0.085 nan 8.210 nan 0.000 0.430 207 S N -0.606 114.992 115.700 -0.171 0.000 2.603 207 S HA 0.577 5.047 4.470 -0.001 0.000 0.274 207 S C 0.336 174.786 174.600 -0.249 0.000 1.168 207 S CA -0.308 57.778 58.200 -0.189 0.000 0.963 207 S CB 1.608 64.767 63.200 -0.068 0.000 1.078 207 S HN 0.148 nan 8.310 nan 0.000 0.477 208 A N 3.610 126.184 122.820 -0.409 0.000 2.119 208 A HA 0.186 4.505 4.320 -0.001 0.000 0.217 208 A C 0.924 178.335 177.584 -0.288 0.000 1.153 208 A CA 0.959 52.770 52.037 -0.377 0.000 0.692 208 A CB -0.629 18.108 19.000 -0.438 0.000 0.799 208 A HN 0.765 nan 8.150 nan 0.000 0.458 209 F N 0.196 120.114 119.950 -0.054 0.000 2.710 209 F HA 0.350 4.876 4.527 -0.002 0.000 0.298 209 F C 1.636 177.405 175.800 -0.053 0.000 1.137 209 F CA -0.539 57.431 58.000 -0.051 0.000 1.444 209 F CB -0.921 38.053 39.000 -0.044 0.000 1.111 209 F HN 0.168 nan 8.300 nan 0.000 0.580 210 A N 0.763 123.625 122.820 0.069 0.000 2.520 210 A HA 0.438 4.758 4.320 -0.001 0.000 0.235 210 A C 1.182 178.758 177.584 -0.015 0.000 1.065 210 A CA 0.267 52.316 52.037 0.021 0.000 0.764 210 A CB -0.467 18.499 19.000 -0.056 0.000 1.002 210 A HN 0.335 nan 8.150 nan 0.000 0.502 211 G N -0.078 108.710 108.800 -0.020 0.000 2.667 211 G HA2 0.399 4.358 3.960 -0.001 0.000 0.250 211 G HA3 0.399 4.358 3.960 -0.001 0.000 0.250 211 G C 0.201 175.048 174.900 -0.089 0.000 1.212 211 G CA -0.305 44.749 45.100 -0.075 0.000 0.874 211 G HN 0.984 nan 8.290 nan 0.000 0.561 212 Q N -0.285 119.451 119.800 -0.106 0.000 2.274 212 Q HA 0.159 4.498 4.340 -0.001 0.000 0.280 212 Q C 0.630 176.613 176.000 -0.029 0.000 1.047 212 Q CA -0.100 55.658 55.803 -0.074 0.000 0.907 212 Q CB -0.083 28.609 28.738 -0.076 0.000 1.171 212 Q HN 0.492 nan 8.270 nan 0.000 0.381 213 L N 2.735 123.955 121.223 -0.005 0.000 3.737 213 L HA -0.273 4.066 4.340 -0.001 0.000 0.418 213 L C 0.103 177.030 176.870 0.096 0.000 1.216 213 L CA 0.493 55.396 54.840 0.105 0.000 0.915 213 L CB -1.599 40.568 42.059 0.180 0.000 1.834 213 L HN 0.736 nan 8.230 nan 0.000 0.943 214 E N 1.324 121.500 120.200 -0.040 0.000 2.376 214 E HA 0.205 4.555 4.350 -0.001 0.000 0.266 214 E C 0.124 176.786 176.600 0.102 0.000 1.009 214 E CA -0.119 56.312 56.400 0.052 0.000 0.902 214 E CB 0.540 30.252 29.700 0.021 0.000 0.972 214 E HN 0.142 nan 8.360 nan 0.000 0.439 215 M N 5.499 125.237 119.600 0.230 0.000 2.125 215 M HA 0.253 4.732 4.480 -0.001 0.000 0.321 215 M C -0.865 175.576 176.300 0.235 0.000 0.983 215 M CA -1.005 54.463 55.300 0.279 0.000 0.934 215 M CB 1.002 33.812 32.600 0.349 0.000 1.542 215 M HN 0.507 nan 8.290 nan 0.000 0.424 216 L N 4.921 126.281 121.223 0.227 0.000 2.312 216 L HA 0.605 4.945 4.340 -0.001 0.000 0.281 216 L C -1.151 175.915 176.870 0.327 0.000 1.070 216 L CA -0.040 54.939 54.840 0.231 0.000 0.805 216 L CB 0.765 42.907 42.059 0.139 0.000 1.174 216 L HN 0.631 nan 8.230 nan 0.000 0.434 217 L N 6.107 127.437 121.223 0.178 0.000 2.333 217 L HA 0.626 4.965 4.340 -0.001 0.000 0.269 217 L C -2.151 174.570 176.870 -0.249 0.000 1.010 217 L CA -2.059 52.749 54.840 -0.053 0.000 0.818 217 L CB 1.916 43.898 42.059 -0.129 0.000 1.306 217 L HN 0.508 nan 8.230 nan 0.000 0.430 218 P HA 0.076 nan 4.420 nan 0.000 0.272 218 P C -1.006 176.112 177.300 -0.304 0.000 1.223 218 P CA -0.433 62.215 63.100 -0.753 0.000 0.784 218 P CB 0.514 31.702 31.700 -0.853 0.000 0.923 219 R N 1.383 121.637 120.500 -0.410 0.000 2.707 219 R HA 0.107 4.447 4.340 -0.001 0.000 0.270 219 R C 0.606 176.828 176.300 -0.130 0.000 1.083 219 R CA -0.301 55.532 56.100 -0.445 0.000 1.182 219 R CB -0.318 29.453 30.300 -0.881 0.000 1.084 219 R HN 0.631 nan 8.270 nan 0.000 0.528 220 H N -0.735 118.237 119.070 -0.164 0.000 2.791 220 H HA -0.132 4.423 4.556 -0.001 0.000 0.302 220 H C -1.131 174.121 175.328 -0.127 0.000 1.198 220 H CA 0.902 56.883 56.048 -0.112 0.000 1.145 220 H CB -0.806 28.927 29.762 -0.049 0.000 1.385 220 H HN 0.677 nan 8.280 nan 0.000 0.409 221 S N 0.482 116.101 115.700 -0.134 0.000 2.562 221 S HA 0.352 4.821 4.470 -0.001 0.000 0.275 221 S C 0.438 174.948 174.600 -0.149 0.000 1.281 221 S CA -0.252 57.883 58.200 -0.108 0.000 1.045 221 S CB 1.904 65.054 63.200 -0.083 0.000 0.962 221 S HN 0.348 nan 8.310 nan 0.000 0.503 222 T N 3.324 117.809 114.554 -0.115 0.000 2.823 222 T HA 0.577 4.927 4.350 -0.001 0.000 0.279 222 T C -1.000 173.699 174.700 -0.003 0.000 0.998 222 T CA -0.415 61.589 62.100 -0.160 0.000 0.994 222 T CB 0.378 69.160 68.868 -0.143 0.000 0.960 222 T HN 0.558 nan 8.240 nan 0.000 0.448 223 Y N -0.074 120.221 120.300 -0.008 0.000 2.536 223 Y HA 0.632 5.181 4.550 -0.001 0.000 0.347 223 Y C -0.412 175.547 175.900 0.098 0.000 1.000 223 Y CA -1.385 56.753 58.100 0.063 0.000 1.051 223 Y CB 1.164 39.699 38.460 0.124 0.000 1.259 223 Y HN 0.597 nan 8.280 nan 0.000 0.468 224 H N 3.737 122.911 119.070 0.173 0.000 2.476 224 H HA 0.447 5.002 4.556 -0.001 0.000 0.328 224 H C -0.997 174.414 175.328 0.138 0.000 1.073 224 H CA -0.718 55.385 56.048 0.091 0.000 1.229 224 H CB 1.216 31.006 29.762 0.047 0.000 1.432 224 H HN 0.844 nan 8.280 nan 0.000 0.477 225 I N 5.870 126.293 120.570 -0.244 0.000 2.421 225 I HA -0.082 4.087 4.170 -0.001 0.000 0.291 225 I C 0.769 176.800 176.117 -0.144 0.000 1.089 225 I CA -0.058 61.175 61.300 -0.110 0.000 1.354 225 I CB 0.630 38.595 38.000 -0.058 0.000 1.413 225 I HN 0.620 nan 8.210 nan 0.000 0.513 226 D N 3.953 124.357 120.400 0.007 0.000 2.216 226 D HA 0.007 4.646 4.640 -0.001 0.000 0.208 226 D C 0.210 176.523 176.300 0.022 0.000 0.960 226 D CA 1.107 55.146 54.000 0.066 0.000 0.861 226 D CB 0.314 41.153 40.800 0.065 0.000 0.985 226 D HN 0.555 nan 8.370 nan 0.000 0.493 227 D N -0.990 119.406 120.400 -0.007 0.000 2.837 227 D HA 0.363 5.002 4.640 -0.001 0.000 0.220 227 D C -1.479 174.823 176.300 0.004 0.000 1.236 227 D CA -0.432 53.569 54.000 0.002 0.000 0.838 227 D CB 1.851 42.649 40.800 -0.003 0.000 1.647 227 D HN -0.278 nan 8.370 nan 0.000 0.486 228 M N 2.966 122.595 119.600 0.048 0.000 2.213 228 M HA 0.488 4.968 4.480 -0.001 0.000 0.286 228 M C -0.937 175.512 176.300 0.248 0.000 1.008 228 M CA -0.667 54.702 55.300 0.115 0.000 0.937 228 M CB 2.370 35.032 32.600 0.103 0.000 1.600 228 M HN 0.404 nan 8.290 nan 0.000 0.450 229 R N 2.358 122.976 120.500 0.198 0.000 2.774 229 R HA 0.840 5.180 4.340 -0.001 0.000 0.272 229 R C -1.695 174.536 176.300 -0.114 0.000 1.000 229 R CA -1.047 55.132 56.100 0.132 0.000 0.906 229 R CB 1.561 31.892 30.300 0.052 0.000 1.227 229 R HN 0.600 nan 8.270 nan 0.000 0.468 230 L N 2.019 123.030 121.223 -0.353 0.000 2.417 230 L HA 0.265 4.604 4.340 -0.001 0.000 0.268 230 L C 0.761 177.520 176.870 -0.185 0.000 1.158 230 L CA -0.559 54.045 54.840 -0.392 0.000 0.819 230 L CB 1.426 43.186 42.059 -0.498 0.000 1.112 230 L HN 0.930 nan 8.230 nan 0.000 0.458 231 S N 0.288 115.902 115.700 -0.144 0.000 2.606 231 S HA 0.024 4.493 4.470 -0.001 0.000 0.257 231 S C 1.232 175.783 174.600 -0.082 0.000 1.327 231 S CA -0.183 57.964 58.200 -0.088 0.000 0.984 231 S CB 1.106 64.264 63.200 -0.069 0.000 0.941 231 S HN 0.746 nan 8.310 nan 0.000 0.576 232 S N 0.351 116.018 115.700 -0.055 0.000 2.402 232 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 232 S C 1.175 175.748 174.600 -0.046 0.000 1.021 232 S CA 1.010 59.182 58.200 -0.046 0.000 0.974 232 S CB -0.893 62.288 63.200 -0.031 0.000 0.800 232 S HN 0.910 nan 8.310 nan 0.000 0.484 233 D N 0.674 121.047 120.400 -0.045 0.000 2.349 233 D HA 0.207 4.847 4.640 -0.001 0.000 0.224 233 D C 1.445 177.715 176.300 -0.050 0.000 1.029 233 D CA 0.640 54.616 54.000 -0.040 0.000 0.879 233 D CB -0.857 39.925 40.800 -0.031 0.000 0.906 233 D HN 0.620 nan 8.370 nan 0.000 0.528 234 G N 0.709 109.464 108.800 -0.074 0.000 2.148 234 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.254 234 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.254 234 G C 0.964 175.812 174.900 -0.086 0.000 0.981 234 G CA 0.531 45.573 45.100 -0.097 0.000 0.670 234 G HN 0.472 nan 8.290 nan 0.000 0.528 235 K N -0.636 119.724 120.400 -0.066 0.000 2.367 235 K HA 0.187 4.506 4.320 -0.001 0.000 0.194 235 K C 1.003 177.574 176.600 -0.047 0.000 1.027 235 K CA 0.411 56.672 56.287 -0.045 0.000 1.075 235 K CB 0.387 32.870 32.500 -0.028 0.000 0.845 235 K HN 0.553 nan 8.250 nan 0.000 0.529 236 Q N 0.229 119.987 119.800 -0.070 0.000 2.456 236 Q HA 0.455 4.794 4.340 -0.001 0.000 0.283 236 Q C -1.062 174.875 176.000 -0.104 0.000 1.084 236 Q CA -0.681 55.082 55.803 -0.067 0.000 0.801 236 Q CB 2.796 31.502 28.738 -0.053 0.000 1.434 236 Q HN 0.019 nan 8.270 nan 0.000 0.419 237 I N 2.253 122.778 120.570 -0.076 0.000 2.336 237 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 237 I C -0.645 175.439 176.117 -0.056 0.000 0.991 237 I CA -0.774 60.490 61.300 -0.061 0.000 1.227 237 I CB 1.003 39.027 38.000 0.041 0.000 1.366 237 I HN 0.355 nan 8.210 nan 0.000 0.466 238 I N 7.672 128.211 120.570 -0.051 0.000 2.307 238 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 238 I C 0.114 176.193 176.117 -0.064 0.000 1.021 238 I CA -0.386 60.875 61.300 -0.064 0.000 1.224 238 I CB 0.722 38.692 38.000 -0.050 0.000 1.376 238 I HN 0.384 nan 8.210 nan 0.000 0.470 239 I N 5.658 126.150 120.570 -0.130 0.000 2.359 239 I HA 0.286 4.455 4.170 -0.001 0.000 0.294 239 I C 0.259 176.239 176.117 -0.228 0.000 0.987 239 I CA -0.273 60.936 61.300 -0.153 0.000 1.225 239 I CB 1.674 39.558 38.000 -0.194 0.000 1.366 239 I HN 0.465 nan 8.210 nan 0.000 0.466 240 T N 5.541 119.993 114.554 -0.170 0.000 2.794 240 T HA 0.703 5.052 4.350 -0.001 0.000 0.280 240 T C -0.249 174.354 174.700 -0.161 0.000 0.987 240 T CA -0.535 61.444 62.100 -0.202 0.000 0.993 240 T CB 1.550 70.336 68.868 -0.137 0.000 0.939 240 T HN 0.713 nan 8.240 nan 0.000 0.449 241 A N 2.478 125.177 122.820 -0.202 0.000 2.475 241 A HA 0.757 5.077 4.320 -0.001 0.000 0.301 241 A C -0.170 177.420 177.584 0.011 0.000 1.059 241 A CA -0.844 51.172 52.037 -0.035 0.000 0.710 241 A CB 1.421 20.436 19.000 0.024 0.000 1.288 241 A HN 0.630 nan 8.150 nan 0.000 0.408 242 T N 2.613 117.230 114.554 0.104 0.000 2.743 242 T HA 0.412 4.761 4.350 -0.001 0.000 0.292 242 T C 0.077 174.873 174.700 0.161 0.000 0.972 242 T CA -0.074 62.065 62.100 0.065 0.000 0.967 242 T CB 0.384 69.284 68.868 0.053 0.000 0.926 242 T HN 0.621 nan 8.240 nan 0.000 0.459 243 M N 4.798 124.471 119.600 0.123 0.000 2.219 243 M HA 0.420 4.899 4.480 -0.001 0.000 0.353 243 M C -0.510 175.845 176.300 0.092 0.000 1.304 243 M CA 0.385 55.754 55.300 0.114 0.000 1.115 243 M CB -0.111 32.500 32.600 0.019 0.000 1.664 243 M HN 0.605 nan 8.290 nan 0.000 0.459 244 M N 0.000 119.650 119.600 0.083 0.000 2.572 244 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 244 M CA 0.000 55.332 55.300 0.053 0.000 0.988 244 M CB 0.000 32.628 32.600 0.046 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411